diff --git a/.gitattributes b/.gitattributes index a6344aac8c09253b3b630fb776ae94478aa0275b..53d7257ace88cda1144353e6bbdd2fe8dba8b9a5 100644 --- a/.gitattributes +++ b/.gitattributes @@ -1,35 +1,47 @@ *.7z filter=lfs diff=lfs merge=lfs -text *.arrow filter=lfs diff=lfs merge=lfs -text *.bin filter=lfs diff=lfs merge=lfs -text +*.bin.* filter=lfs diff=lfs merge=lfs -text *.bz2 filter=lfs diff=lfs merge=lfs -text -*.ckpt filter=lfs diff=lfs merge=lfs -text *.ftz filter=lfs diff=lfs merge=lfs -text *.gz filter=lfs diff=lfs merge=lfs -text *.h5 filter=lfs diff=lfs merge=lfs -text *.joblib filter=lfs diff=lfs merge=lfs -text *.lfs.* filter=lfs diff=lfs merge=lfs -text -*.mlmodel filter=lfs diff=lfs merge=lfs -text *.model filter=lfs diff=lfs merge=lfs -text *.msgpack filter=lfs diff=lfs merge=lfs -text -*.npy filter=lfs diff=lfs merge=lfs -text -*.npz filter=lfs diff=lfs merge=lfs -text *.onnx filter=lfs diff=lfs merge=lfs -text *.ot filter=lfs diff=lfs merge=lfs -text *.parquet filter=lfs diff=lfs merge=lfs -text *.pb filter=lfs diff=lfs merge=lfs -text -*.pickle filter=lfs diff=lfs merge=lfs -text -*.pkl filter=lfs diff=lfs merge=lfs -text *.pt filter=lfs diff=lfs merge=lfs -text *.pth filter=lfs diff=lfs merge=lfs -text *.rar filter=lfs diff=lfs merge=lfs -text -*.safetensors filter=lfs diff=lfs merge=lfs -text saved_model/**/* filter=lfs diff=lfs merge=lfs -text *.tar.* filter=lfs diff=lfs merge=lfs -text -*.tar filter=lfs diff=lfs merge=lfs -text *.tflite filter=lfs diff=lfs merge=lfs -text *.tgz filter=lfs diff=lfs merge=lfs -text -*.wasm filter=lfs diff=lfs merge=lfs -text *.xz filter=lfs diff=lfs merge=lfs -text *.zip filter=lfs diff=lfs merge=lfs -text +*.zstandard filter=lfs diff=lfs merge=lfs -text +*.tfevents* filter=lfs diff=lfs merge=lfs -text +*.db* filter=lfs diff=lfs merge=lfs -text +*.ark* filter=lfs diff=lfs merge=lfs -text +**/*ckpt*data* filter=lfs diff=lfs merge=lfs -text +**/*ckpt*.meta filter=lfs diff=lfs merge=lfs -text +**/*ckpt*.index filter=lfs diff=lfs merge=lfs -text +*.safetensors filter=lfs diff=lfs merge=lfs -text +*.ckpt filter=lfs diff=lfs merge=lfs -text +*.gguf* filter=lfs diff=lfs merge=lfs -text +*.ggml filter=lfs diff=lfs merge=lfs -text +*.llamafile* filter=lfs diff=lfs merge=lfs -text +*.pt2 filter=lfs diff=lfs merge=lfs -text +*.mlmodel filter=lfs diff=lfs merge=lfs -text +*.npy filter=lfs diff=lfs merge=lfs -text +*.npz filter=lfs diff=lfs merge=lfs -text +*.pickle filter=lfs diff=lfs merge=lfs -text +*.pkl filter=lfs diff=lfs merge=lfs -text +*.tar filter=lfs diff=lfs merge=lfs -text +*.wasm filter=lfs diff=lfs merge=lfs -text *.zst filter=lfs diff=lfs merge=lfs -text -*tfevents* filter=lfs diff=lfs merge=lfs -text +*tfevents* filter=lfs diff=lfs merge=lfs -text \ No newline at end of file diff --git a/.idea/SaProt.iml b/.idea/SaProt.iml new file mode 100644 index 0000000000000000000000000000000000000000..0070e873e3f555948a9ec0566e7348283bccc0cb --- /dev/null +++ b/.idea/SaProt.iml @@ -0,0 +1,7 @@ + + + + + \ No newline at end of file diff --git a/LICENSE b/LICENSE new file mode 100644 index 0000000000000000000000000000000000000000..a0920791082e471b1bd465a6450ac345e7116781 --- /dev/null +++ b/LICENSE @@ -0,0 +1,21 @@ +MIT License + +Copyright (c) 2023 westlake-repl + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. diff --git a/README.md b/README.md new file mode 100644 index 0000000000000000000000000000000000000000..7b984d787c3a032859771fa2177a350f6d8e52a9 --- /dev/null +++ b/README.md @@ -0,0 +1,605 @@ +--- +license: mit +language: +- en +- zh +tags: +- OneScience +- life-science +- protein +- protein-language-model +- structure-aware +- mutation-effect +- embedding +- inverse-folding +- SaProt +frameworks: PyTorch +--- + +

+ + SaProt + +

+ +# Model Introduction + +SaProt (Protein Language Modeling with Structure-aware Vocabulary) is a protein language model that jointly models protein amino acid sequences and structural information. Its central idea is to combine amino acids (AA) with the 3Di structural alphabet generated by Foldseek into structure-aware tokens, allowing the model to learn representations from both protein sequences and structural context. + +SaProt can be used for protein representation extraction, zero-shot mutation effect prediction, protein inverse folding, and downstream task fine-tuning. + +Paper: + +> **SaProt: Protein Language Modeling with Structure-aware Vocabulary** +> ICLR 2024 Spotlight +> Follow-up work was published in Nature Biotechnology (2025) + +# Model Description + +SaProt models proteins using a structure-aware vocabulary formed by combining amino acids (AA) with the Foldseek 3Di structural alphabet. + +For example, a structure-aware sequence can be represented as: + +```text +M#EvVpQpL#VyQdYaKv +``` + +Every two characters form a structure-aware token: the first character represents the amino acid, and the second represents the corresponding 3Di structural state. `#` can be used to mask low-confidence structural regions. + +The official release provides pretrained models at multiple scales: + +| Model | Parameter scale | Training data | +| --- | ---: | --- | +| `SaProt_35M_AF2` | 35M | 40M AF2 structures | +| `SaProt_650M_PDB` | 650M | 40M AF2 structures + 60K PDB structures | +| `SaProt_650M_AF2` | 650M | 40M AF2 structures | +| `SaProt_1.3B_AF2` | 1.3B | 40M AF2 structures | +| `SaProt_1.3B_AFDB_OMG_NCBI` | 1.3B | AFDB + OMG_prot50 + NCBI | + +For the 35M and 650M SaProt models, the official recommendation is to use SA-token inputs containing structural information for the best results. The 1.3B version can handle both structure-aware sequences and amino-acid-only sequences relatively well. + +# Use Cases + +| Use case | Description | +| --- | --- | +| Protein representation extraction | Extract residue-level or protein-level embeddings | +| Zero-shot mutation effect prediction | Evaluate single or multiple mutations directly without task-specific fine-tuning | +| Structure-aware protein modeling | Jointly use amino acid and 3Di structural tokens | +| Protein inverse folding | Design sequences from structural information | +| Downstream task fine-tuning | Apply to tasks such as EC, GO, stability, PPI, Contact, and DeepLoc | + +# Usage + +## 1. Using OneCode + +Experience intelligent one-click AI4S programming in the OneCode online environment: + +[Try intelligent one-click AI4S programming](https://web-2069360198568017922-iaaj.ksai.scnet.cn:58043/home) + +## 2. Manual Installation and Usage + +**Hardware Requirements** + +- SaProt supports inference on CPUs and GPUs/DCUs. +- The 35M model can be used for lightweight testing; GPUs/DCUs are recommended for the 650M and 1.3B models. +- Batch embedding, mutation scanning, pretraining, and fine-tuning substantially increase GPU memory and host memory requirements. + +### Set Up the Runtime Environment + +#### DCU Environment + +```bash +# Activate DTK and CONDA first +conda create -n onescience311 python=3.11 -y +conda activate onescience311 + +pip install onescience[bio] \ + -i http://mirrors.onescience.ai:3141/pypi/simple/ \ + --trusted-host mirrors.onescience.ai +``` + +#### Environment Notes + +- If you encounter missing dependencies or version incompatibilities during execution, refer to the dependency versions specified in `requirements.txt` and install or adjust the relevant dependencies as needed. + +### Prepare Models and Data + +#### 1) SaProt Model Weights + +The official models are primarily released on Hugging Face: + +```text +SaProt_35M_AF2 +https://huggingface.co/westlake-repl/SaProt_35M_AF2 + +SaProt_650M_PDB +https://huggingface.co/westlake-repl/SaProt_650M_PDB + +SaProt_650M_AF2 +https://huggingface.co/westlake-repl/SaProt_650M_AF2 + +SaProt_1.3B_AF2 +https://huggingface.co/westlake-repl/SaProt_1.3B_AF2 + +SaProt_1.3B_AFDB_OMG_NCBI +https://huggingface.co/westlake-repl/SaProt_1.3B_AFDB_OMG_NCBI +``` + +For example, download `SaProt_650M_AF2` in advance for offline use: + +```bash +huggingface-cli download \ + westlake-repl/SaProt_650M_AF2 \ + --local-dir ./weight/PLMs/SaProt_650M_AF2 +``` + +It is recommended to download all model weights under `weight/PLMs/`. The current SaProt configuration reads from: + +```text +weight/PLMs/SaProt_650M_AF2 +``` + +To run the ESM2 comparison experiment, also prepare: + +```bash +huggingface-cli download \ + facebook/esm2_t33_650M_UR50D \ + --local-dir ./weight/PLMs/esm2_t33_650M_UR50D +``` + +The corresponding configuration reads from: + +```text +weight/PLMs/esm2_t33_650M_UR50D +``` + +#### 2) Foldseek + +SaProt structure-aware inputs require PDB/CIF structures to be encoded as Foldseek 3Di sequences first. The official README provides the following download link: + +```text +https://drive.google.com/file/d/1B_9t3n_nlj8Y3Kpc_mMjtMdY0OPYa7Re/view +``` + +You can also use the official Foldseek Linux prebuilt package or a Foldseek installation already available on the system or platform. + +For this adapted version, place Foldseek at: + +```text +SaProt/ +└── scripts/ + └── bin/ + └── foldseek +``` + +Then grant it execute permission: + +```bash +chmod +x scripts/bin/foldseek +``` + +The Foldseek path used by the current configuration is: + +```text +scripts/bin/foldseek +``` + +#### 3) Downstream Task Datasets + +The official downstream task datasets are available at: + +```text +https://drive.google.com/drive/folders/11dNGqPYfLE3M-Mbh4U7IQpuHxJpuRr4g?usp=sharing +``` + +For this adapted version, extract the downstream task data to: + +```text +scripts/LMDB/ +``` + +Typical paths used by the configuration include: + +```text +scripts/LMDB/Thermostability/foldseek/train +scripts/LMDB/Thermostability/foldseek/valid +scripts/LMDB/Thermostability/foldseek/test +scripts/LMDB/ProteinGym/substitutions +scripts/LMDB/ClinVar +``` + +#### 4) Pretraining Dataset + +To pretrain SaProt from scratch or continue pretraining, prepare the official pretraining data: + +```text +westlake-repl/AF2_UniRef50 +https://huggingface.co/datasets/westlake-repl/AF2_UniRef50 +``` + +The official pretraining configuration uses LMDB data directories such as: + +```text +scripts/LMDB/AF2_Uniref50/foldseek/train +scripts/LMDB/AF2_Uniref50/foldseek/valid +``` + +The pretraining dataset is large and is only needed when pretraining from scratch or continuing pretraining. + +## 3. Quick Start + +### Download the Model Package + +```bash +hf download OneScience-Group/SaProt \ + --local-dir ./SaProt + +cd SaProt +``` + +### Quick Verification + +Check the dependencies: + +```bash +python - <<'PY' +import torch +import transformers +import esm +import pytorch_lightning as pl + +print("torch:", torch.__version__) +print("transformers:", transformers.__version__) +print("pytorch_lightning:", pl.__version__) +print("SaProt dependencies OK") +PY +``` + +Check Foldseek: + +```bash +./scripts/bin/foldseek version +``` + +Test model loading: + +```bash +python - <<'PY' +from transformers import EsmTokenizer, EsmForMaskedLM + +model_path = "./weight/PLMs/SaProt_650M_AF2" + +tokenizer = EsmTokenizer.from_pretrained(model_path) +model = EsmForMaskedLM.from_pretrained(model_path) + +print("SaProt load OK") +PY +``` + +# Example Data + +The official repository provides: + +```text +scripts/example/8ac8.cif +``` + +This can be used to demonstrate conversion from a protein structure to a structure-aware sequence. + +Your own structure input can be: + +```text +*.pdb +*.cif +``` + +If you already have a Foldseek-encoded structure-aware sequence, you can pass it directly to SaProt without processing the structure file again. + +# Inference Examples + +## Load SaProt for Forward Inference + +```bash +python - <<'PY' +import torch +from transformers import EsmTokenizer, EsmForMaskedLM + +model_path = "weight/PLMs/SaProt_650M_AF2" +device = "cuda" if torch.cuda.is_available() else "cpu" + +tokenizer = EsmTokenizer.from_pretrained(model_path) +model = EsmForMaskedLM.from_pretrained(model_path) +model.to(device) +model.eval() + +seq = "M#EvVpQpL#VyQdYaKv" +tokens = tokenizer.tokenize(seq) +print(tokens) + +inputs = tokenizer(seq, return_tensors="pt") +inputs = {k: v.to(device) for k, v in inputs.items()} + +with torch.no_grad(): + outputs = model(**inputs) + +print(outputs.logits.shape) +PY +``` + +## Load SaProt with the ESM Interface + +If the model directory contains `SaProt_650M_AF2.pt`, you can use the ESM loading function provided by the project: + +```bash +python - <<'PY' +from scripts.utils.esm_loader import load_esm_saprot + +model_path = "weight/PLMs/SaProt_650M_AF2/SaProt_650M_AF2.pt" +model, alphabet = load_esm_saprot(model_path) + +print("ESM SaProt load OK") +PY +``` + +## Convert a Structure File to a Structure-Aware Sequence + +```bash +python - <<'PY' +from scripts.utils.foldseek_util import get_struc_seq + +pdb_path = "scripts/example/8ac8.cif" + +parsed_seqs = get_struc_seq("scripts/bin/foldseek", pdb_path, ["A"], plddt_mask=False)["A"] +seq, foldseek_seq, combined_seq = parsed_seqs + +print(f"seq: {seq}") +print(f"foldseek_seq: {foldseek_seq}") +print(f"combined_seq: {combined_seq}") +PY +``` + +The `A` chain selection extracts only chain A from the structure file. The `combined_seq` in the returned result is a structure-aware sequence that can be used directly by SaProt. + +## Mutation Effect Prediction + +```bash +python - <<'PY' +import torch +from model.saprot.saprot_foldseek_mutation_model import SaprotFoldseekMutationModel + +config = { + "foldseek_path": None, + "config_path": "weight/PLMs/SaProt_650M_AF2", + "load_pretrained": True, +} +model = SaprotFoldseekMutationModel(**config) +tokenizer = model.tokenizer + +device = "cuda" if torch.cuda.is_available() else "cpu" +model.eval() +model.to(device) + +seq = "M#EvVpQpL#VyQdYaKv" + +mut_info = "V3A" +mut_value = model.predict_mut(seq, mut_info) +print(mut_value) + +mut_info = "V3A:Q4M" +mut_value = model.predict_mut(seq, mut_info) +print(mut_value) + +mut_pos = 3 +mut_dict = model.predict_pos_mut(seq, mut_pos) +print(mut_dict) + +mut_pos = 3 +mut_dict = model.predict_pos_prob(seq, mut_pos) +print(mut_dict) +PY +``` + +## Extract Protein Embeddings + +```bash +python - <<'PY' +import torch +from model.saprot.base import SaprotBaseModel +from transformers import EsmTokenizer + +config = { + "task": "base", + "config_path": "weight/PLMs/SaProt_650M_AF2", + "load_pretrained": True, +} + +model = SaprotBaseModel(**config) +tokenizer = EsmTokenizer.from_pretrained(config["config_path"]) + +device = "cuda" if torch.cuda.is_available() else "cpu" +model.to(device) +model.eval() + +seq = "M#EvVpQpL#VyQdYaKv" +tokens = tokenizer.tokenize(seq) +print(tokens) + +inputs = tokenizer(seq, return_tensors="pt") +inputs = {k: v.to(device) for k, v in inputs.items()} + +with torch.no_grad(): + embeddings = model.get_hidden_states(inputs, reduction="mean") + +print(embeddings[0].shape) +PY +``` + +## Protein Inverse Folding + +Inverse folding requires additional inverse folding model weights: + +```text +https://huggingface.co/westlake-repl/SaProt_650M_AF2_inverse_folding +``` + +After downloading, place them at: + +```text +weight/PLMs/SaProt_650M_AF2_inverse_folding +``` + +Example: + +```bash +python - <<'PY' +import torch +from model.saprot.saprot_if_model import SaProtIFModel + +config = { + "config_path": "weight/PLMs/SaProt_650M_AF2_inverse_folding", + "load_pretrained": True, +} + +device = "cuda" if torch.cuda.is_available() else "cpu" +model = SaProtIFModel(**config) +model = model.to(device) + +aa_seq = "##########" +struc_seq = "dddddddddd" + +pred_aa_seq = model.predict(aa_seq, struc_seq) +print(pred_aa_seq) +PY +``` + +# Training + +This repository uses a unified training entry point: + +```bash +python scripts/training.py -c +``` + +Configuration files are located in `conf/`, model code is located in `model/`, and data processing and utility code is located in `scripts/`. The current configuration uses the pretrained model weights in `weight/PLMs/SaProt_650M_AF2` by default. + +## Pretraining + +To pretrain SaProt from scratch or continue pretraining, first prepare the pretraining LMDB dataset, then run: + +```bash +python scripts/training.py -c conf/pretrain/saprot.yaml +``` + +This configuration reads from the following paths by default: + +```text +scripts/LMDB/AF2_Uniref50/foldseek/train +scripts/LMDB/AF2_Uniref50/foldseek/valid +``` + +## Downstream Fine-Tuning + +Use the following commands to fine-tune SaProt on downstream tasks: + +```bash +# Thermostability +python scripts/training.py -c conf/Thermostability/saprot.yaml + +# EC +python scripts/training.py -c conf/EC/saprot.yaml + +# GO +python scripts/training.py -c conf/GO/MF/saprot.yaml +python scripts/training.py -c conf/GO/BP/saprot.yaml +python scripts/training.py -c conf/GO/CC/saprot.yaml + +# Metal ion binding +python scripts/training.py -c conf/MetalIonBinding/saprot.yaml + +# Human PPI +python scripts/training.py -c conf/HumanPPI/saprot.yaml + +# Contact prediction +python scripts/training.py -c conf/Contact/saprot.yaml + +# DeepLoc +python scripts/training.py -c conf/DeepLoc/cls2/saprot.yaml +python scripts/training.py -c conf/DeepLoc/cls10/saprot.yaml +``` + +For single-GPU or limited-memory environments, use `conf/scnet/Thermostability_saprot_1gpu.yaml` as a starting point: + +```bash +python scripts/training.py -c conf/scnet/Thermostability_saprot_1gpu.yaml +``` + +## Zero-Shot Mutation Effect Evaluation + +ProteinGym evaluation: + +```bash +python scripts/mutation_zeroshot.py -c conf/ProteinGym/saprot.yaml +``` + +The output file is saved by default to: + +```text +output/ProteinGym/SaProt_650M_AF2.tsv +``` + +ClinVar evaluation: + +```bash +python scripts/mutation_zeroshot.py -c conf/ClinVar/saprot.yaml +python scripts/compute_clinvar_auc.py -c conf/ClinVar/saprot.yaml +``` + +ClinVar prediction results are saved by default to: + +```text +output/ClinVar/SaProt_650M_AF2 +``` + +Single-GPU environments can also use the adapted configuration: + +```bash +python scripts/mutation_zeroshot.py -c conf/scnet/ClinVar_saprot.yaml +python scripts/compute_clinvar_auc.py -c conf/scnet/ClinVar_saprot.yaml +``` + +## ESM2 Comparison Experiment + +To run the ESM2 baseline, additionally prepare the weights in `weight/PLMs/esm2_t33_650M_UR50D` and the corresponding normal LMDB data. Example commands: + +```bash +python scripts/training.py -c conf/Thermostability/esm2.yaml +python scripts/mutation_zeroshot.py -c conf/ProteinGym/esm2.yaml +``` + +# Output Description + +| Task | Main output | +| --- | --- | +| Structure encoding | AA sequence, 3Di sequence, and structure-aware sequence | +| Model forward pass | Token-level logits | +| Protein representation | Residue-level/protein-level embeddings | +| Mutation effect prediction | Mutation score | +| Zero-shot evaluation | ProteinGym Spearman results or ClinVar AUC results | +| Inverse folding | Protein sequences generated or evaluated under structural conditions | +| Downstream fine-tuning | Prediction results and model checkpoint for the corresponding task | + +# Official OneScience Information + +| Platform | Main OneScience repository | Skills repository | +| --- | --- | --- | +| Gitee | https://gitee.com/onescience-ai/onescience | https://gitee.com/onescience-ai/oneskills | +| GitHub | https://github.com/onescience-ai/OneScience | https://github.com/onescience-ai/oneskills | + +# Citation and License + +- The official SaProt source repository is released under the **MIT License**, which permits use, modification, distribution, sublicensing, and commercial use. When copying or distributing it, retain the original copyright notice and the MIT License text. + +- SaProt model weights are released independently through Hugging Face. For commercial use, redistribution, or other purposes, check and comply with the license on each corresponding model page. The relevant pretraining and downstream datasets are also subject to the licenses and terms of use on their respective dataset pages. + +- This repository is a **DCU-adapted version** of SaProt. Use of the repository code, model weights, and related data remains subject to the licenses and terms of use of their respective original projects. + diff --git a/conf/ClinVar/esm2.yaml b/conf/ClinVar/esm2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..35f7c38e844d0b1536e1d7ed955ca0d8d023adab --- /dev/null +++ b/conf/ClinVar/esm2.yaml @@ -0,0 +1,36 @@ +setting: + seed: 20000812 + os_environ: + CUDA_VISIBLE_DEVICES: 1,2,3,4,5,6,7 + MASTER_ADDR: 127.0.0.1 + MASTER_PORT: 12316 + WORLD_SIZE: 1 + NODE_RANK: 0 + + out_path: ~ + dataset_dir: scripts/LMDB/ClinVar + +model: + model_py_path: saprot/saprot_mutation_model + load_prev_scheduler: True + kwargs: + config_path: weight/PLMs/esm2_t33_650M_UR50D + load_pretrained: True + log_clinvar: True + log_dir: output/ClinVar/esm2_t33_650M_UR50D + +dataset: + dataset_py_path: mutation_zeroshot_dataset + dataloader_kwargs: + batch_size: 16 + num_workers: 8 + kwargs: {} + +Trainer: + log_every_n_steps: 1 + devices: 1 + accelerator: gpu + num_nodes: 1 + strategy: + find_unused_parameters: False + logger: False diff --git a/conf/ClinVar/saprot.yaml b/conf/ClinVar/saprot.yaml new file mode 100644 index 0000000000000000000000000000000000000000..4f3d08d0ea40548739cd15add65322d599fcd909 --- /dev/null +++ b/conf/ClinVar/saprot.yaml @@ -0,0 +1,37 @@ +setting: + seed: 20000812 + os_environ: + CUDA_VISIBLE_DEVICES: 5 + MASTER_ADDR: 127.0.0.1 + MASTER_PORT: 12315 + WORLD_SIZE: 1 + NODE_RANK: 0 + + out_path: ~ + dataset_dir: scripts/LMDB/ClinVar + +model: + model_py_path: saprot/saprot_foldseek_mutation_model + kwargs: + foldseek_path: scripts/bin/foldseek + config_path: weight/PLMs/SaProt_650M_AF2 + load_pretrained: True + log_clinvar: True + log_dir: output/ClinVar/SaProt_650M_AF2 + plddt_threshold: 70. + +dataset: + dataset_py_path: mutation_zeroshot_dataset + dataloader_kwargs: + batch_size: 16 + num_workers: 8 + kwargs: {} + +Trainer: + log_every_n_steps: 1 + devices: 1 + accelerator: gpu + num_nodes: 1 + strategy: + find_unused_parameters: False + logger: False diff --git a/conf/Contact/esm2.yaml b/conf/Contact/esm2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..bdc21f14215a36513b929faf18b8bffb6f918da4 --- /dev/null +++ b/conf/Contact/esm2.yaml @@ -0,0 +1,67 @@ +setting: + seed: 20000812 + use_wandb: true + os_environ: + WANDB_API_KEY: ~ + WANDB_RUN_ID: ~ + CUDA_VISIBLE_DEVICES: 0,1,2,3,4,5,6,7 + MASTER_ADDR: 127.0.0.1 + MASTER_PORT: 12316 + WORLD_SIZE: 1 + NODE_RANK: 0 + wandb_config: + project: TAPE_Contact + name: esm2_t33_650M_UR50D + +model: +# Which model to use + model_py_path: saprot/saprot_contact_model + kwargs: +# Arguments to initialize the specific class + config_path: weight/PLMs/esm2_t33_650M_UR50D + load_pretrained: True + +# Arguments to initialize the basic class AbstractModel + lr_scheduler_kwargs: + last_epoch: -1 + init_lr: 1.0e-2 + # Weather to use this scheduler or not + on_use: false + + optimizer_kwargs: + betas: [0.9, 0.98] + weight_decay: 0.01 + + save_path: weight/Contact/esm2_t33_650M_UR50D.pt + load_prev_scheduler: false + save_weights_only: true + + +dataset: +# Arguments to initialize the basic class LMDBDataset + dataset_py_path: saprot/saprot_contact_dataset + dataloader_kwargs: + batch_size: 2 + num_workers: 8 + train_lmdb: scripts/LMDB/Contact/normal/train + valid_lmdb: scripts/LMDB/Contact/normal/valid + test_lmdb: scripts/LMDB/Contact/normal/test +# Arguments to initialize the specific class + kwargs: + tokenizer: weight/PLMs/esm2_t33_650M_UR50D + +# Arguments to initialize Pytorch Lightning Trainer +Trainer: + max_epochs: 30 + log_every_n_steps: 1 + strategy: + find_unused_parameters: False + logger: False + enable_checkpointing: false + val_check_interval: 0.1 + accelerator: gpu + devices: 1 + num_nodes: 1 + accumulate_grad_batches: 1 + precision: 16 + num_sanity_val_steps: 0 \ No newline at end of file diff --git a/conf/Contact/saprot.yaml b/conf/Contact/saprot.yaml new file mode 100644 index 0000000000000000000000000000000000000000..643ada471395881a069f6b94a837d8e10bc0f5cd --- /dev/null +++ b/conf/Contact/saprot.yaml @@ -0,0 +1,66 @@ +setting: + seed: 20000812 + os_environ: + WANDB_API_KEY: ~ + WANDB_RUN_ID: ~ + CUDA_VISIBLE_DEVICES: 0,1,2,3,4,5,6,7 + MASTER_ADDR: 127.0.0.1 + MASTER_PORT: 12316 + WORLD_SIZE: 1 + NODE_RANK: 0 + wandb_config: + project: TAPE_Contact + name: SaProt_650M_AF2 + +model: +# Which model to use + model_py_path: saprot/saprot_contact_model + kwargs: +# Arguments to initialize the specific class + config_path: weight/PLMs/SaProt_650M_AF2 + load_pretrained: True + +# Arguments to initialize the basic class AbstractModel + lr_scheduler_kwargs: + last_epoch: -1 + init_lr: 1.0e-2 + # Weather to use this scheduler or not + on_use: false + + optimizer_kwargs: + betas: [0.9, 0.98] + weight_decay: 0.01 + + save_path: weight/Contact/SaProt_650M_AF2.pt + load_prev_scheduler: false + save_weights_only: true + + +dataset: +# Arguments to initialize the basic class LMDBDataset + dataset_py_path: saprot/saprot_contact_dataset + dataloader_kwargs: + batch_size: 2 + num_workers: 8 + train_lmdb: scripts/LMDB/Contact/foldseek/train + valid_lmdb: scripts/LMDB/Contact/foldseek/valid + test_lmdb: scripts/LMDB/Contact/foldseek/test +# Arguments to initialize the specific class + kwargs: + tokenizer: weight/PLMs/SaProt_650M_AF2 + +# Arguments to initialize Pytorch Lightning Trainer +Trainer: + max_epochs: 30 + log_every_n_steps: 1 + strategy: + find_unused_parameters: False + logger: False + enable_checkpointing: false + val_check_interval: 0.1 + accelerator: gpu + devices: 1 + num_nodes: 1 + accumulate_grad_batches: 1 + precision: 16 + num_sanity_val_steps: 0 \ No newline at end of file diff --git a/conf/DeepLoc/cls10/esm2.yaml b/conf/DeepLoc/cls10/esm2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..050d1ad8484b1bf68bbc200dbf56732081742888 --- /dev/null +++ b/conf/DeepLoc/cls10/esm2.yaml @@ -0,0 +1,67 @@ +setting: + seed: 20000812 + os_environ: + WANDB_API_KEY: ~ + WANDB_RUN_ID: ~ + CUDA_VISIBLE_DEVICES: 0,1,2,3,4,5,6,7 + MASTER_ADDR: localhost + MASTER_PORT: 12315 + WORLD_SIZE: 1 + NODE_RANK: 0 + wandb_config: + project: DeepLoc_cls10 + name: esm2_t33_650M_UR50D + +model: +# Which model to use + model_py_path: saprot/saprot_classification_model + kwargs: +# Arguments to initialize the specific class + config_path: weight/PLMs/esm2_t33_650M_UR50D + load_pretrained: True + num_labels: 10 + +# Arguments to initialize the basic class AbstractModel + lr_scheduler_kwargs: + last_epoch: -1 + init_lr: 2.0e-5 +# Weather to use this scheduler or not + on_use: false + + optimizer_kwargs: + betas: [0.9, 0.98] + weight_decay: 0.01 + + save_path: weight/DeepLoc/cls10/esm2_t33_650M_UR50D.pt + + +dataset: +# Arguments to initialize the basic class LMDBDataset + dataset_py_path: saprot/saprot_classification_dataset + dataloader_kwargs: + batch_size: 8 + num_workers: 8 + + train_lmdb: scripts/LMDB/DeepLoc/cls10/normal/train + valid_lmdb: scripts/LMDB/DeepLoc/cls10/normal/valid + test_lmdb: scripts/LMDB/DeepLoc/cls10/normal/test +# Arguments to initialize the specific class + kwargs: + tokenizer: weight/PLMs/esm2_t33_650M_UR50D + + +# Arguments to initialize Pytorch Lightning Trainer +Trainer: + max_epochs: 100 + log_every_n_steps: 1 + strategy: + find_unused_parameters: True + logger: True + enable_checkpointing: false + val_check_interval: 0.5 + accelerator: gpu + devices: 8 + num_nodes: 1 + accumulate_grad_batches: 1 + precision: 16 + num_sanity_val_steps: 0 \ No newline at end of file diff --git a/conf/DeepLoc/cls10/saprot.yaml b/conf/DeepLoc/cls10/saprot.yaml new file mode 100644 index 0000000000000000000000000000000000000000..97888f0cfdc4fbbb77fb2c2f462deb990e6b6bf8 --- /dev/null +++ b/conf/DeepLoc/cls10/saprot.yaml @@ -0,0 +1,68 @@ +setting: + seed: 20000812 + os_environ: + WANDB_API_KEY: ~ + WANDB_RUN_ID: ~ + CUDA_VISIBLE_DEVICES: 0,1,2,3,4,5,6,7 + MASTER_ADDR: localhost + MASTER_PORT: 12315 + WORLD_SIZE: 1 + NODE_RANK: 0 + wandb_config: + project: DeepLoc_cls10 + name: SaProt_650M_AF2 + +model: +# Which model to use + model_py_path: saprot/saprot_classification_model + kwargs: +# Arguments to initialize the specific class + config_path: weight/PLMs/SaProt_650M_AF2 + load_pretrained: True + num_labels: 10 + +# Arguments to initialize the basic class AbstractModel + lr_scheduler_kwargs: + last_epoch: -1 + init_lr: 2.0e-5 +# Weather to use this scheduler or not + on_use: false + + optimizer_kwargs: + betas: [0.9, 0.98] + weight_decay: 0.01 + + save_path: weight/DeepLoc/cls10/SaProt_650M_AF2.pt + + +dataset: +# Arguments to initialize the basic class LMDBDataset + dataset_py_path: saprot/saprot_classification_dataset + dataloader_kwargs: + batch_size: 8 + num_workers: 8 + + train_lmdb: scripts/LMDB/DeepLoc/cls10/foldseek/train + valid_lmdb: scripts/LMDB/DeepLoc/cls10/foldseek/valid + test_lmdb: scripts/LMDB/DeepLoc/cls10/foldseek/test +# Arguments to initialize the specific class + kwargs: + tokenizer: weight/PLMs/SaProt_650M_AF2 + plddt_threshold: 70. + + +# Arguments to initialize Pytorch Lightning Trainer +Trainer: + max_epochs: 100 + log_every_n_steps: 1 + strategy: + find_unused_parameters: True + logger: True + enable_checkpointing: false + val_check_interval: 0.5 + accelerator: gpu + devices: 8 + num_nodes: 1 + accumulate_grad_batches: 1 + precision: 16 + num_sanity_val_steps: 0 \ No newline at end of file diff --git a/conf/DeepLoc/cls2/esm2.yaml b/conf/DeepLoc/cls2/esm2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..d0ae5c5060eb02a52576869063b21addf4098bd1 --- /dev/null +++ b/conf/DeepLoc/cls2/esm2.yaml @@ -0,0 +1,67 @@ +setting: + seed: 20000812 + os_environ: + WANDB_API_KEY: ~ + WANDB_RUN_ID: ~ + CUDA_VISIBLE_DEVICES: 0,1,2,3,4,5,6,7 + MASTER_ADDR: localhost + MASTER_PORT: 12315 + WORLD_SIZE: 1 + NODE_RANK: 0 + wandb_config: + project: DeepLoc_cls2 + name: esm2_t33_650M_UR50D + +model: +# Which model to use + model_py_path: saprot/saprot_classification_model + kwargs: +# Arguments to initialize the specific class + config_path: weight/PLMs/esm2_t33_650M_UR50D + load_pretrained: True + num_labels: 2 + +# Arguments to initialize the basic class AbstractModel + lr_scheduler_kwargs: + last_epoch: -1 + init_lr: 2.0e-5 +# Weather to use this scheduler or not + on_use: false + + optimizer_kwargs: + betas: [0.9, 0.98] + weight_decay: 0.01 + + save_path: weight/DeepLoc/cls2/esm2_t33_650M_UR50D.pt + + +dataset: +# Arguments to initialize the basic class LMDBDataset + dataset_py_path: saprot/saprot_classification_dataset + dataloader_kwargs: + batch_size: 8 + num_workers: 8 + + train_lmdb: scripts/LMDB/DeepLoc/cls2/normal/train + valid_lmdb: scripts/LMDB/DeepLoc/cls2/normal/valid + test_lmdb: scripts/LMDB/DeepLoc/cls2/normal/test +# Arguments to initialize the specific class + kwargs: + tokenizer: weight/PLMs/esm2_t33_650M_UR50D + + +# Arguments to initialize Pytorch Lightning Trainer +Trainer: + max_epochs: 100 + log_every_n_steps: 1 + strategy: + find_unused_parameters: True + logger: True + enable_checkpointing: false + val_check_interval: 0.5 + accelerator: gpu + devices: 8 + num_nodes: 1 + accumulate_grad_batches: 1 + precision: 16 + num_sanity_val_steps: 0 \ No newline at end of file diff --git a/conf/DeepLoc/cls2/saprot.yaml b/conf/DeepLoc/cls2/saprot.yaml new file mode 100644 index 0000000000000000000000000000000000000000..91de754ff745c4b3e05a9168d8ce9d10524c947c --- /dev/null +++ b/conf/DeepLoc/cls2/saprot.yaml @@ -0,0 +1,68 @@ +setting: + seed: 20000812 + os_environ: + WANDB_API_KEY: ~ + WANDB_RUN_ID: ~ + CUDA_VISIBLE_DEVICES: 0,1,2,3,4,5,6,7 + MASTER_ADDR: localhost + MASTER_PORT: 12315 + WORLD_SIZE: 1 + NODE_RANK: 0 + wandb_config: + project: DeepLoc_cls2 + name: SaProt_650M_AF2 + +model: +# Which model to use + model_py_path: saprot/saprot_classification_model + kwargs: +# Arguments to initialize the specific class + config_path: weight/PLMs/SaProt_650M_AF2 + load_pretrained: True + num_labels: 2 + +# Arguments to initialize the basic class AbstractModel + lr_scheduler_kwargs: + last_epoch: -1 + init_lr: 2.0e-5 +# Weather to use this scheduler or not + on_use: false + + optimizer_kwargs: + betas: [0.9, 0.98] + weight_decay: 0.01 + + save_path: weight/DeepLoc/cls2/SaProt_650M_AF2.pt + + +dataset: +# Arguments to initialize the basic class LMDBDataset + dataset_py_path: saprot/saprot_classification_dataset + dataloader_kwargs: + batch_size: 8 + num_workers: 8 + + train_lmdb: scripts/LMDB/DeepLoc/cls2/foldseek/train + valid_lmdb: scripts/LMDB/DeepLoc/cls2/foldseek/valid + test_lmdb: scripts/LMDB/DeepLoc/cls2/foldseek/test +# Arguments to initialize the specific class + kwargs: + tokenizer: weight/PLMs/SaProt_650M_AF2 + plddt_threshold: 70 + + +# Arguments to initialize Pytorch Lightning Trainer +Trainer: + max_epochs: 100 + log_every_n_steps: 1 + strategy: + find_unused_parameters: True + logger: True + enable_checkpointing: false + val_check_interval: 0.5 + accelerator: gpu + devices: 8 + num_nodes: 1 + accumulate_grad_batches: 1 + precision: 16 + num_sanity_val_steps: 0 \ No newline at end of file diff --git a/conf/EC/esm2.yaml b/conf/EC/esm2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..d09e57453ceff7fd500c84653069ece837333fc1 --- /dev/null +++ b/conf/EC/esm2.yaml @@ -0,0 +1,67 @@ +setting: + seed: 20000812 + os_environ: + WANDB_API_KEY: ~ + WANDB_RUN_ID: ~ + CUDA_VISIBLE_DEVICES: 0,1,2,3,4,5,6,7 + MASTER_ADDR: localhost + MASTER_PORT: 12315 + WORLD_SIZE: 1 + NODE_RANK: 0 + wandb_config: + project: EC + name: esm2_t33_650M_UR50D + +model: +# Which model to use + model_py_path: saprot/saprot_annotation_model + kwargs: +# Arguments to initialize the specific class + config_path: weight/PLMs/esm2_t33_650M_UR50D + load_pretrained: True + anno_type: EC + +# Arguments to initialize the basic class AbstractModel + lr_scheduler_kwargs: + last_epoch: -1 + init_lr: 2.0e-5 +# Weather to use this scheduler or not + on_use: false + + optimizer_kwargs: + betas: [0.9, 0.98] + weight_decay: 0.01 + + save_path: weight/EC/esm2_t33_650M_UR50D.pt + + +dataset: +# Arguments to initialize the basic class LMDBDataset + dataset_py_path: saprot/saprot_annotation_dataset + dataloader_kwargs: + batch_size: 8 + num_workers: 8 + + train_lmdb: scripts/LMDB/EC/AF2/normal/train + valid_lmdb: scripts/LMDB/EC/AF2/normal/valid + test_lmdb: scripts/LMDB/EC/AF2/normal/test +# Arguments to initialize the specific class + kwargs: + tokenizer: weight/PLMs/esm2_t33_650M_UR50D + + +# Arguments to initialize Pytorch Lightning Trainer +Trainer: + max_epochs: 100 + log_every_n_steps: 1 + strategy: + find_unused_parameters: True + logger: True + enable_checkpointing: false + val_check_interval: 0.1 + accelerator: gpu + devices: 8 + num_nodes: 1 + accumulate_grad_batches: 1 + precision: 16 + num_sanity_val_steps: 0 \ No newline at end of file diff --git a/conf/EC/saprot.yaml b/conf/EC/saprot.yaml new file mode 100644 index 0000000000000000000000000000000000000000..ac3843892991f5d7b7cabd013de4a64e22d16720 --- /dev/null +++ b/conf/EC/saprot.yaml @@ -0,0 +1,68 @@ +setting: + seed: 20000812 + os_environ: + WANDB_API_KEY: ~ + WANDB_RUN_ID: ~ + CUDA_VISIBLE_DEVICES: 0,1,2,3,4,5,6,7 + MASTER_ADDR: localhost + MASTER_PORT: 12315 + WORLD_SIZE: 1 + NODE_RANK: 0 + wandb_config: + project: EC + name: SaProt_650M_AF2 + +model: +# Which model to use + model_py_path: saprot/saprot_annotation_model + kwargs: +# Arguments to initialize the specific class + config_path: weight/PLMs/SaProt_650M_AF2 + load_pretrained: True + anno_type: EC + +# Arguments to initialize the basic class AbstractModel + lr_scheduler_kwargs: + last_epoch: -1 + init_lr: 2.0e-5 +# Weather to use this scheduler or not + on_use: false + + optimizer_kwargs: + betas: [0.9, 0.98] + weight_decay: 0.01 + + save_path: weight/EC/SaProt_650M_AF2.pt + + +dataset: +# Arguments to initialize the basic class LMDBDataset + dataset_py_path: saprot/saprot_annotation_dataset + dataloader_kwargs: + batch_size: 8 + num_workers: 8 + + train_lmdb: scripts/LMDB/EC/AF2/foldseek/train + valid_lmdb: scripts/LMDB/EC/AF2/foldseek/valid + test_lmdb: scripts/LMDB/EC/AF2/foldseek/test +# Arguments to initialize the specific class + kwargs: + tokenizer: weight/PLMs/SaProt_650M_AF2 + plddt_threshold: 70 + + +# Arguments to initialize Pytorch Lightning Trainer +Trainer: + max_epochs: 100 + log_every_n_steps: 1 + strategy: + find_unused_parameters: True + logger: True + enable_checkpointing: false + val_check_interval: 0.1 + accelerator: gpu + devices: 8 + num_nodes: 1 + accumulate_grad_batches: 1 + precision: 16 + num_sanity_val_steps: 0 \ No newline at end of file diff --git a/conf/GO/BP/esm2.yaml b/conf/GO/BP/esm2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..dc4c0515f613ee2abba5b9f393b796e6645d995c --- /dev/null +++ b/conf/GO/BP/esm2.yaml @@ -0,0 +1,67 @@ +setting: + seed: 20000812 + os_environ: + WANDB_API_KEY: ~ + WANDB_RUN_ID: ~ + CUDA_VISIBLE_DEVICES: 0,1,2,3,4,5,6,7 + MASTER_ADDR: localhost + MASTER_PORT: 12315 + WORLD_SIZE: 1 + NODE_RANK: 0 + wandb_config: + project: GO_BP + name: esm2_t33_650M_UR50D + +model: +# Which model to use + model_py_path: saprot/saprot_annotation_model + kwargs: +# Arguments to initialize the specific class + config_path: weight/PLMs/esm2_t33_650M_UR50D + load_pretrained: True + anno_type: GO_BP + +# Arguments to initialize the basic class AbstractModel + lr_scheduler_kwargs: + last_epoch: -1 + init_lr: 2.0e-5 +# Weather to use this scheduler or not + on_use: false + + optimizer_kwargs: + betas: [0.9, 0.98] + weight_decay: 0.01 + + save_path: weight/GO/BP/esm2_t33_650M_UR50D.pt + + +dataset: +# Arguments to initialize the basic class LMDBDataset + dataset_py_path: saprot/saprot_annotation_dataset + dataloader_kwargs: + batch_size: 4 + num_workers: 8 + + train_lmdb: scripts/LMDB/GO/AF2/BP/normal/train + valid_lmdb: scripts/LMDB/GO/AF2/BP/normal/valid + test_lmdb: scripts/LMDB/GO/AF2/BP/normal/test +# Arguments to initialize the specific class + kwargs: + tokenizer: weight/PLMs/esm2_t33_650M_UR50D + + +# Arguments to initialize Pytorch Lightning Trainer +Trainer: + max_epochs: 100 + log_every_n_steps: 1 + strategy: + find_unused_parameters: True + logger: True + enable_checkpointing: false + val_check_interval: 0.5 + accelerator: gpu + devices: 8 + num_nodes: 1 + accumulate_grad_batches: 2 + precision: 16 + num_sanity_val_steps: 0 \ No newline at end of file diff --git a/conf/GO/BP/saprot.yaml b/conf/GO/BP/saprot.yaml new file mode 100644 index 0000000000000000000000000000000000000000..4eed05c62f3a84a1d49d4bfe30ca23628a9226b0 --- /dev/null +++ b/conf/GO/BP/saprot.yaml @@ -0,0 +1,68 @@ +setting: + seed: 20000812 + os_environ: + WANDB_API_KEY: ~ + WANDB_RUN_ID: ~ + CUDA_VISIBLE_DEVICES: 0,1,2,3,4,5,6,7 + MASTER_ADDR: localhost + MASTER_PORT: 12315 + WORLD_SIZE: 1 + NODE_RANK: 0 + wandb_config: + project: GO_BP + name: SaProt_650M_AF2 + +model: +# Which model to use + model_py_path: saprot/saprot_annotation_model + kwargs: +# Arguments to initialize the specific class + config_path: weight/PLMs/SaProt_650M_AF2 + load_pretrained: True + anno_type: GO_BP + +# Arguments to initialize the basic class AbstractModel + lr_scheduler_kwargs: + last_epoch: -1 + init_lr: 2.0e-5 +# Weather to use this scheduler or not + on_use: false + + optimizer_kwargs: + betas: [0.9, 0.98] + weight_decay: 0.01 + + save_path: weight/GO/BP/SaProt_650M_AF2.pt + + +dataset: +# Arguments to initialize the basic class LMDBDataset + dataset_py_path: saprot/saprot_annotation_dataset + dataloader_kwargs: + batch_size: 4 + num_workers: 8 + + train_lmdb: scripts/LMDB/GO/AF2/BP/foldseek/train + valid_lmdb: scripts/LMDB/GO/AF2/BP/foldseek/valid + test_lmdb: scripts/LMDB/GO/AF2/BP/foldseek/test +# Arguments to initialize the specific class + kwargs: + tokenizer: weight/PLMs/SaProt_650M_AF2 + plddt_threshold: 70 + + +# Arguments to initialize Pytorch Lightning Trainer +Trainer: + max_epochs: 100 + log_every_n_steps: 1 + strategy: + find_unused_parameters: True + logger: True + enable_checkpointing: false + val_check_interval: 0.5 + accelerator: gpu + devices: 8 + num_nodes: 1 + accumulate_grad_batches: 2 + precision: 16 + num_sanity_val_steps: 0 \ No newline at end of file diff --git a/conf/GO/CC/esm2.yaml b/conf/GO/CC/esm2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..4c84f726335744f2bb101ac8d49c41f96b75fd60 --- /dev/null +++ b/conf/GO/CC/esm2.yaml @@ -0,0 +1,67 @@ +setting: + seed: 20000812 + os_environ: + WANDB_API_KEY: ~ + WANDB_RUN_ID: ~ + CUDA_VISIBLE_DEVICES: 0,1,2,3,4,5,6,7 + MASTER_ADDR: localhost + MASTER_PORT: 12315 + WORLD_SIZE: 1 + NODE_RANK: 0 + wandb_config: + project: GO_CC + name: esm2_t33_650M_UR50D + +model: +# Which model to use + model_py_path: saprot/saprot_annotation_model + kwargs: +# Arguments to initialize the specific class + config_path: weight/PLMs/esm2_t33_650M_UR50D + load_pretrained: True + anno_type: GO_CC + +# Arguments to initialize the basic class AbstractModel + lr_scheduler_kwargs: + last_epoch: -1 + init_lr: 2.0e-5 +# Weather to use this scheduler or not + on_use: false + + optimizer_kwargs: + betas: [0.9, 0.98] + weight_decay: 0.01 + + save_path: weight/GO/CC/esm2_t33_650M_UR50D.pt + + +dataset: +# Arguments to initialize the basic class LMDBDataset + dataset_py_path: saprot/saprot_annotation_dataset + dataloader_kwargs: + batch_size: 4 + num_workers: 8 + + train_lmdb: scripts/LMDB/GO/AF2/CC/normal/train + valid_lmdb: scripts/LMDB/GO/AF2/CC/normal/valid + test_lmdb: scripts/LMDB/GO/AF2/CC/normal/test +# Arguments to initialize the specific class + kwargs: + tokenizer: weight/PLMs/esm2_t33_650M_UR50D + + +# Arguments to initialize Pytorch Lightning Trainer +Trainer: + max_epochs: 100 + log_every_n_steps: 1 + strategy: + find_unused_parameters: True + logger: True + enable_checkpointing: false + val_check_interval: 0.5 + accelerator: gpu + devices: 8 + num_nodes: 1 + accumulate_grad_batches: 2 + precision: 16 + num_sanity_val_steps: 0 \ No newline at end of file diff --git a/conf/GO/CC/saprot.yaml b/conf/GO/CC/saprot.yaml new file mode 100644 index 0000000000000000000000000000000000000000..eae9ed37d1fa81ae606ea528897722c0362028e0 --- /dev/null +++ b/conf/GO/CC/saprot.yaml @@ -0,0 +1,68 @@ +setting: + seed: 20000812 + os_environ: + WANDB_API_KEY: ~ + WANDB_RUN_ID: ~ + CUDA_VISIBLE_DEVICES: 0,1,2,3,4,5,6,7 + MASTER_ADDR: localhost + MASTER_PORT: 12315 + WORLD_SIZE: 1 + NODE_RANK: 0 + wandb_config: + project: GO_CC + name: SaProt_650M_AF2 + +model: +# Which model to use + model_py_path: saprot/saprot_annotation_model + kwargs: +# Arguments to initialize the specific class + config_path: weight/PLMs/SaProt_650M_AF2 + load_pretrained: True + anno_type: GO_CC + +# Arguments to initialize the basic class AbstractModel + lr_scheduler_kwargs: + last_epoch: -1 + init_lr: 2.0e-5 +# Weather to use this scheduler or not + on_use: false + + optimizer_kwargs: + betas: [0.9, 0.98] + weight_decay: 0.01 + + save_path: weight/GO/CC/SaProt_650M_AF2.pt + + +dataset: +# Arguments to initialize the basic class LMDBDataset + dataset_py_path: saprot/saprot_annotation_dataset + dataloader_kwargs: + batch_size: 4 + num_workers: 8 + + train_lmdb: scripts/LMDB/GO/AF2/CC/foldseek/train + valid_lmdb: scripts/LMDB/GO/AF2/CC/foldseek/valid + test_lmdb: scripts/LMDB/GO/AF2/CC/foldseek/test +# Arguments to initialize the specific class + kwargs: + tokenizer: weight/PLMs/SaProt_650M_AF2 + plddt_threshold: 70 + + +# Arguments to initialize Pytorch Lightning Trainer +Trainer: + max_epochs: 100 + log_every_n_steps: 1 + strategy: + find_unused_parameters: True + logger: True + enable_checkpointing: false + val_check_interval: 0.5 + accelerator: gpu + devices: 8 + num_nodes: 1 + accumulate_grad_batches: 2 + precision: 16 + num_sanity_val_steps: 0 \ No newline at end of file diff --git a/conf/GO/MF/esm2.yaml b/conf/GO/MF/esm2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..a51c984c70a1bbf082b9d7e004f8f2c634d22c00 --- /dev/null +++ b/conf/GO/MF/esm2.yaml @@ -0,0 +1,67 @@ +setting: + seed: 20000812 + os_environ: + WANDB_API_KEY: ~ + WANDB_RUN_ID: ~ + CUDA_VISIBLE_DEVICES: 0,1,2,3,4,5,6,7 + MASTER_ADDR: localhost + MASTER_PORT: 12315 + WORLD_SIZE: 1 + NODE_RANK: 0 + wandb_config: + project: GO_MF + name: esm2_t33_650M_UR50D + +model: +# Which model to use + model_py_path: saprot/saprot_annotation_model + kwargs: +# Arguments to initialize the specific class + config_path: weight/PLMs/esm2_t33_650M_UR50D + load_pretrained: True + anno_type: GO_MF + +# Arguments to initialize the basic class AbstractModel + lr_scheduler_kwargs: + last_epoch: -1 + init_lr: 2.0e-5 +# Weather to use this scheduler or not + on_use: false + + optimizer_kwargs: + betas: [0.9, 0.98] + weight_decay: 0.01 + + save_path: weight/GO/MF/esm2_t33_650M_UR50D.pt + + +dataset: +# Arguments to initialize the basic class LMDBDataset + dataset_py_path: saprot/saprot_annotation_dataset + dataloader_kwargs: + batch_size: 4 + num_workers: 8 + + train_lmdb: scripts/LMDB/GO/AF2/MF/normal/train + valid_lmdb: scripts/LMDB/GO/AF2/MF/normal/valid + test_lmdb: scripts/LMDB/GO/AF2/MF/normal/test +# Arguments to initialize the specific class + kwargs: + tokenizer: weight/PLMs/esm2_t33_650M_UR50D + + +# Arguments to initialize Pytorch Lightning Trainer +Trainer: + max_epochs: 100 + log_every_n_steps: 1 + strategy: + find_unused_parameters: True + logger: True + enable_checkpointing: false + val_check_interval: 0.5 + accelerator: gpu + devices: 8 + num_nodes: 1 + accumulate_grad_batches: 2 + precision: 16 + num_sanity_val_steps: 0 \ No newline at end of file diff --git a/conf/GO/MF/saprot.yaml b/conf/GO/MF/saprot.yaml new file mode 100644 index 0000000000000000000000000000000000000000..48a351945897bbc4e319c1dab793036c1f5dcdbf --- /dev/null +++ b/conf/GO/MF/saprot.yaml @@ -0,0 +1,68 @@ +setting: + seed: 20000812 + os_environ: + WANDB_API_KEY: ~ + WANDB_RUN_ID: ~ + CUDA_VISIBLE_DEVICES: 0,1,2,3,4,5,6,7 + MASTER_ADDR: localhost + MASTER_PORT: 12315 + WORLD_SIZE: 1 + NODE_RANK: 0 + wandb_config: + project: GO_MF + name: SaProt_650M_AF2 + +model: +# Which model to use + model_py_path: saprot/saprot_annotation_model + kwargs: +# Arguments to initialize the specific class + config_path: weight/PLMs/SaProt_650M_AF2 + load_pretrained: True + anno_type: GO_MF + +# Arguments to initialize the basic class AbstractModel + lr_scheduler_kwargs: + last_epoch: -1 + init_lr: 2.0e-5 +# Weather to use this scheduler or not + on_use: false + + optimizer_kwargs: + betas: [0.9, 0.98] + weight_decay: 0.01 + + save_path: weight/GO/MF/SaProt_650M_AF2.pt + + +dataset: +# Arguments to initialize the basic class LMDBDataset + dataset_py_path: saprot/saprot_annotation_dataset + dataloader_kwargs: + batch_size: 4 + num_workers: 8 + + train_lmdb: scripts/LMDB/GO/AF2/MF/foldseek/train + valid_lmdb: scripts/LMDB/GO/AF2/MF/foldseek/valid + test_lmdb: scripts/LMDB/GO/AF2/MF/foldseek/test +# Arguments to initialize the specific class + kwargs: + tokenizer: weight/PLMs/SaProt_650M_AF2 + plddt_threshold: 70 + + +# Arguments to initialize Pytorch Lightning Trainer +Trainer: + max_epochs: 100 + log_every_n_steps: 1 + strategy: + find_unused_parameters: True + logger: True + enable_checkpointing: false + val_check_interval: 0.5 + accelerator: gpu + devices: 8 + num_nodes: 1 + accumulate_grad_batches: 2 + precision: 16 + num_sanity_val_steps: 0 \ No newline at end of file diff --git a/conf/HumanPPI/esm2.yaml b/conf/HumanPPI/esm2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..9758dbcf188f6ea3760382034ca9ea40135fa4d7 --- /dev/null +++ b/conf/HumanPPI/esm2.yaml @@ -0,0 +1,66 @@ +setting: + seed: 20000812 + os_environ: + WANDB_API_KEY: ~ + WANDB_RUN_ID: ~ + CUDA_VISIBLE_DEVICES: 0,1,2,3,4,5,6,7 + MASTER_ADDR: localhost + MASTER_PORT: 12315 + WORLD_SIZE: 1 + NODE_RANK: 0 + wandb_config: + project: HumanPPI + name: esm2_t33_650M_UR50D + +model: +# Which model to use + model_py_path: saprot/saprot_ppi_model + kwargs: +# Arguments to initialize the specific class + config_path: weight/PLMs/esm2_t33_650M_UR50D + load_pretrained: True + +# Arguments to initialize the basic class AbstractModel + lr_scheduler_kwargs: + last_epoch: -1 + init_lr: 2.0e-5 +# Weather to use this scheduler or not + on_use: false + + optimizer_kwargs: + betas: [0.9, 0.98] + weight_decay: 0.01 + + save_path: weight/HumanPPI/esm2_t33_650M_UR50D.pt + + +dataset: +# Arguments to initialize the basic class LMDBDataset + dataset_py_path: saprot/saprot_ppi_dataset + dataloader_kwargs: + batch_size: 4 + num_workers: 8 + + train_lmdb: scripts/LMDB/HumanPPI/normal/train + valid_lmdb: scripts/LMDB/HumanPPI/normal/valid + test_lmdb: scripts/LMDB/HumanPPI/normal/test +# Arguments to initialize the specific class + kwargs: + tokenizer: weight/PLMs/esm2_t33_650M_UR50D + + +# Arguments to initialize Pytorch Lightning Trainer +Trainer: + max_epochs: 20 + log_every_n_steps: 1 + strategy: + find_unused_parameters: True + logger: True + enable_checkpointing: false + val_check_interval: 0.1 + accelerator: gpu + devices: 8 + num_nodes: 1 + accumulate_grad_batches: 2 + precision: 16 + num_sanity_val_steps: 0 \ No newline at end of file diff --git a/conf/HumanPPI/saprot.yaml b/conf/HumanPPI/saprot.yaml new file mode 100644 index 0000000000000000000000000000000000000000..6e8c79a0683b4e871fc49d5a8cdba1cdb4f5c68e --- /dev/null +++ b/conf/HumanPPI/saprot.yaml @@ -0,0 +1,67 @@ +setting: + seed: 20000812 + os_environ: + WANDB_API_KEY: ~ + WANDB_RUN_ID: ~ + CUDA_VISIBLE_DEVICES: 0,1,2,3,4,5,6,7 + MASTER_ADDR: localhost + MASTER_PORT: 12315 + WORLD_SIZE: 1 + NODE_RANK: 0 + wandb_config: + project: HumanPPI + name: SaProt_650M_AF2 + +model: +# Which model to use + model_py_path: saprot/saprot_ppi_model + kwargs: +# Arguments to initialize the specific class + config_path: weight/PLMs/SaProt_650M_AF2 + load_pretrained: True + +# Arguments to initialize the basic class AbstractModel + lr_scheduler_kwargs: + last_epoch: -1 + init_lr: 2.0e-5 +# Weather to use this scheduler or not + on_use: false + + optimizer_kwargs: + betas: [0.9, 0.98] + weight_decay: 0.01 + + save_path: weight/HumanPPI/SaProt_650M_AF2.pt + + +dataset: +# Arguments to initialize the basic class LMDBDataset + dataset_py_path: saprot/saprot_ppi_dataset + dataloader_kwargs: + batch_size: 4 + num_workers: 8 + + train_lmdb: scripts/LMDB/HumanPPI/foldseek/train + valid_lmdb: scripts/LMDB/HumanPPI/foldseek/valid + test_lmdb: scripts/LMDB/HumanPPI/foldseek/test +# Arguments to initialize the specific class + kwargs: + tokenizer: weight/PLMs/SaProt_650M_AF2 + plddt_threshold: 70 + + +# Arguments to initialize Pytorch Lightning Trainer +Trainer: + max_epochs: 20 + log_every_n_steps: 1 + strategy: + find_unused_parameters: True + logger: True + enable_checkpointing: false + val_check_interval: 0.1 + accelerator: gpu + devices: 8 + num_nodes: 1 + accumulate_grad_batches: 2 + precision: 16 + num_sanity_val_steps: 0 \ No newline at end of file diff --git a/conf/MetalIonBinding/esm2.yaml b/conf/MetalIonBinding/esm2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..6e3d19d384dc3ee8db82fadf257e7a8327e84d08 --- /dev/null +++ b/conf/MetalIonBinding/esm2.yaml @@ -0,0 +1,67 @@ +setting: + seed: 20000812 + os_environ: + WANDB_API_KEY: ~ + WANDB_RUN_ID: ~ + CUDA_VISIBLE_DEVICES: 0,1,2,3,4,5,6,7 + MASTER_ADDR: localhost + MASTER_PORT: 12315 + WORLD_SIZE: 1 + NODE_RANK: 0 + wandb_config: + project: MetalIonBinding + name: esm2_t33_650M_UR50D + +model: +# Which model to use + model_py_path: saprot/saprot_classification_model + kwargs: +# Arguments to initialize the specific class + config_path: weight/PLMs/esm2_t33_650M_UR50D + load_pretrained: True + num_labels: 2 + +# Arguments to initialize the basic class AbstractModel + lr_scheduler_kwargs: + last_epoch: -1 + init_lr: 2.0e-5 +# Weather to use this scheduler or not + on_use: false + + optimizer_kwargs: + betas: [0.9, 0.98] + weight_decay: 0.01 + + save_path: weight/MetalIonBinding/esm2_t33_650M_UR50D.pt + + +dataset: +# Arguments to initialize the basic class LMDBDataset + dataset_py_path: saprot/saprot_classification_dataset + dataloader_kwargs: + batch_size: 8 + num_workers: 8 + + train_lmdb: scripts/LMDB/MetalIonBinding/AF2/normal/train + valid_lmdb: scripts/LMDB/MetalIonBinding/AF2/normal/valid + test_lmdb: scripts/LMDB/MetalIonBinding/AF2/normal/test +# Arguments to initialize the specific class + kwargs: + tokenizer: weight/PLMs/esm2_t33_650M_UR50D + + +# Arguments to initialize Pytorch Lightning Trainer +Trainer: + max_epochs: 200 + log_every_n_steps: 1 + strategy: + find_unused_parameters: True + logger: True + enable_checkpointing: false + val_check_interval: 0.5 + accelerator: gpu + devices: 4 + num_nodes: 1 + accumulate_grad_batches: 2 + precision: 16 + num_sanity_val_steps: 0 \ No newline at end of file diff --git a/conf/MetalIonBinding/saprot.yaml b/conf/MetalIonBinding/saprot.yaml new file mode 100644 index 0000000000000000000000000000000000000000..122d94901b13bbca5a91f3d7614b7240f08d0c63 --- /dev/null +++ b/conf/MetalIonBinding/saprot.yaml @@ -0,0 +1,68 @@ +setting: + seed: 20000812 + os_environ: + WANDB_API_KEY: ~ + WANDB_RUN_ID: ~ + CUDA_VISIBLE_DEVICES: 0,1,2,3,4,5,6,7 + MASTER_ADDR: localhost + MASTER_PORT: 12315 + WORLD_SIZE: 1 + NODE_RANK: 0 + wandb_config: + project: MetalIonBinding + name: SaProt_650M_AF2 + +model: +# Which model to use + model_py_path: saprot/saprot_classification_model + kwargs: +# Arguments to initialize the specific class + config_path: weight/PLMs/SaProt_650M_AF2 + load_pretrained: True + num_labels: 2 + +# Arguments to initialize the basic class AbstractModel + lr_scheduler_kwargs: + last_epoch: -1 + init_lr: 2.0e-5 +# Weather to use this scheduler or not + on_use: false + + optimizer_kwargs: + betas: [0.9, 0.98] + weight_decay: 0.01 + + save_path: weight/MetalIonBinding/SaProt_650M_AF2.pt + + +dataset: +# Arguments to initialize the basic class LMDBDataset + dataset_py_path: saprot/saprot_classification_dataset + dataloader_kwargs: + batch_size: 8 + num_workers: 8 + + train_lmdb: scripts/LMDB/MetalIonBinding/AF2/foldseek/train + valid_lmdb: scripts/LMDB/MetalIonBinding/AF2/foldseek/valid + test_lmdb: scripts/LMDB/MetalIonBinding/AF2/foldseek/test +# Arguments to initialize the specific class + kwargs: + tokenizer: weight/PLMs/SaProt_650M_AF2 + plddt_threshold: 70 + + +# Arguments to initialize Pytorch Lightning Trainer +Trainer: + max_epochs: 200 + log_every_n_steps: 1 + strategy: + find_unused_parameters: True + logger: True + enable_checkpointing: false + val_check_interval: 0.5 + accelerator: gpu + devices: 4 + num_nodes: 1 + accumulate_grad_batches: 2 + precision: 16 + num_sanity_val_steps: 0 \ No newline at end of file diff --git a/conf/ProteinGym/esm2.yaml b/conf/ProteinGym/esm2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..7df1a7fa1015d2810bd9eeab671911d4eff17f5f --- /dev/null +++ b/conf/ProteinGym/esm2.yaml @@ -0,0 +1,33 @@ +setting: + seed: 20000812 + os_environ: + CUDA_VISIBLE_DEVICES: 0,1,2,3,4,5,6,7 + MASTER_ADDR: 127.0.0.1 + MASTER_PORT: 12315 + WORLD_SIZE: 1 + NODE_RANK: 0 + + out_path: output/ProteinGym/esm2_t33_650M_UR50D.tsv + dataset_dir: scripts/LMDB/ProteinGym/substitutions + +model: + model_py_path: saprot/esm_mutation_model + kwargs: + config_path: weight/PLMs/esm2_t33_650M_UR50D + load_pretrained: True + +dataset: + dataset_py_path: mutation_zeroshot_dataset + dataloader_kwargs: + batch_size: 32 + num_workers: 8 + kwargs: {} + +Trainer: + log_every_n_steps: 1 + devices: 1 + accelerator: gpu + num_nodes: 1 + strategy: + find_unused_parameters: False + logger: False diff --git a/conf/ProteinGym/saprot.yaml b/conf/ProteinGym/saprot.yaml new file mode 100644 index 0000000000000000000000000000000000000000..d7f49f23b827b9dd56537c557b174bbb6de6f2a1 --- /dev/null +++ b/conf/ProteinGym/saprot.yaml @@ -0,0 +1,36 @@ +setting: + seed: 20000812 + os_environ: + #CUDA_VISIBLE_DEVICES: 0,1,2,3,4,5,6,7 + CUDA_VISIBLE_DEVICES: 6 + MASTER_ADDR: 127.0.0.1 + MASTER_PORT: 12315 + WORLD_SIZE: 1 + NODE_RANK: 0 + + out_path: output/ProteinGym/SaProt_650M_AF2.tsv + dataset_dir: scripts/LMDB/ProteinGym/substitutions + +model: + model_py_path: saprot/saprot_foldseek_mutation_model + kwargs: + foldseek_path: scripts/bin/foldseek + config_path: weight/PLMs/SaProt_650M_AF2 + load_pretrained: True + plddt_threshold: 70 + +dataset: + dataset_py_path: mutation_zeroshot_dataset + dataloader_kwargs: + batch_size: 32 + num_workers: 8 + kwargs: {} + +Trainer: + log_every_n_steps: 1 + devices: 1 + accelerator: gpu + num_nodes: 1 + strategy: + find_unused_parameters: False + logger: False diff --git a/conf/Thermostability/esm2.yaml b/conf/Thermostability/esm2.yaml new file mode 100644 index 0000000000000000000000000000000000000000..435ca480d00fd05a7a7b4e95d822426ee1cfb671 --- /dev/null +++ b/conf/Thermostability/esm2.yaml @@ -0,0 +1,69 @@ +setting: + seed: 20000812 + os_environ: + WANDB_API_KEY: ~ + WANDB_RUN_ID: ~ + CUDA_VISIBLE_DEVICES: 0,1,2,3,4,5,6,7 + MASTER_ADDR: localhost + MASTER_PORT: 12315 + WORLD_SIZE: 1 + NODE_RANK: 0 + wandb_config: + project: Thermostability + name: esm2_t33_650M_UR50D + +model: +# Which model to use + model_py_path: saprot/saprot_regression_model + kwargs: +# Arguments to initialize the specific class + config_path: weight/PLMs/esm2_t33_650M_UR50D + load_pretrained: True + +# Arguments to initialize the basic class AbstractModel + lr_scheduler_kwargs: + last_epoch: -1 + init_lr: 2.0e-5 +# Weather to use this scheduler or not + on_use: false + + optimizer_kwargs: + betas: [0.9, 0.98] + weight_decay: 0.01 + + save_path: weight/Thermostability/esm2_t33_650M_UR50D.pt + + +dataset: +# Arguments to initialize the basic class LMDBDataset + dataset_py_path: saprot/saprot_regression_dataset + dataloader_kwargs: + batch_size: 8 + num_workers: 8 + + train_lmdb: scripts/LMDB/Thermostability/normal/train + valid_lmdb: scripts/LMDB/Thermostability/normal/valid + test_lmdb: scripts/LMDB/Thermostability/normal/test +# Arguments to initialize the specific class + kwargs: + tokenizer: weight/PLMs/esm2_t33_650M_UR50D + mix_max_norm: [40, 67] + + +# Arguments to initialize Pytorch Lightning Trainer +Trainer: + max_epochs: 200 + log_every_n_steps: 1 + strategy: + find_unused_parameters: True + logger: True + enable_checkpointing: false + val_check_interval: 0.5 + accelerator: gpu + devices: 8 + num_nodes: 1 + accumulate_grad_batches: 1 + precision: 16 + num_sanity_val_steps: 0 + + diff --git a/conf/Thermostability/saprot.yaml b/conf/Thermostability/saprot.yaml new file mode 100644 index 0000000000000000000000000000000000000000..0ba81960d9a8b350f622a7bc89b07fd32520ff00 --- /dev/null +++ b/conf/Thermostability/saprot.yaml @@ -0,0 +1,68 @@ +setting: + seed: 20000812 + os_environ: + WANDB_API_KEY: ~ + WANDB_RUN_ID: ~ + CUDA_VISIBLE_DEVICES: 0,1,2,3,4,5,6,7 + MASTER_ADDR: localhost + MASTER_PORT: 12315 + WORLD_SIZE: 1 + NODE_RANK: 0 + wandb_config: + project: Thermostability + name: SaProt_650M_AF2 + +model: +# Which model to use + model_py_path: saprot/saprot_regression_model + kwargs: +# Arguments to initialize the specific class + config_path: weight/PLMs/SaProt_650M_AF2 + load_pretrained: True + +# Arguments to initialize the basic class AbstractModel + lr_scheduler_kwargs: + last_epoch: -1 + init_lr: 2.0e-5 +# Weather to use this scheduler or not + on_use: false + + optimizer_kwargs: + betas: [0.9, 0.98] + weight_decay: 0.01 + + save_path: weight/Thermostability/SaProt_650M_AF2.pt + + +dataset: +# Arguments to initialize the basic class LMDBDataset + dataset_py_path: saprot/saprot_regression_dataset + dataloader_kwargs: + batch_size: 8 + num_workers: 8 + + train_lmdb: scripts/LMDB/Thermostability/foldseek/train + valid_lmdb: scripts/LMDB/Thermostability/foldseek/valid + test_lmdb: scripts/LMDB/Thermostability/foldseek/test +# Arguments to initialize the specific class + kwargs: + tokenizer: weight/PLMs/SaProt_650M_AF2 + mix_max_norm: [40, 67] + plddt_threshold: 70 + + +# Arguments to initialize Pytorch Lightning Trainer +Trainer: + max_epochs: 200 + log_every_n_steps: 1 + strategy: + find_unused_parameters: True + logger: True + enable_checkpointing: false + val_check_interval: 0.5 + accelerator: gpu + devices: 4 + num_nodes: 1 + accumulate_grad_batches: 2 + precision: 16 + num_sanity_val_steps: 0 \ No newline at end of file diff --git a/conf/pretrain/saprot.yaml b/conf/pretrain/saprot.yaml new file mode 100644 index 0000000000000000000000000000000000000000..0735a725e21299f8867f89cbc09a6d9106fee722 --- /dev/null +++ b/conf/pretrain/saprot.yaml @@ -0,0 +1,81 @@ +setting: + seed: 20000812 + os_environ: + WANDB_API_KEY: ~ + WANDB_RUN_ID: ~ + CUDA_VISIBLE_DEVICES: 0,1,2,3,4,5,6,7 + MASTER_ADDR: 127.0.0.1 + MASTER_PORT: 12315 + WORLD_SIZE: 1 + NODE_RANK: 0 +# WANDB_MODE: offline + wandb_config: + project: pretraining + name: SaProt_650M_AF2 + +model: +# Which model to use + model_py_path: saprot/saprot_lm_model + kwargs: +# Arguments to initialize the specific class + config_path: weight/PLMs/SaProt_650M_AF2 + load_pretrained: True + +# Arguments to initialize the basic class AbstractModel + lr_scheduler_kwargs: + last_epoch: -1 + init_lr: 0 + max_lr: 4.0e-4 + final_lr: 4.0e-5 + warmup_steps: 2000 + start_decay_after_n_steps: 150000 + end_decay_after_n_steps: 1500000 +# Weather to use this scheduler or not + on_use: True + + optimizer_kwargs: + betas: [0.9, 0.98] + weight_decay: 0.01 + + save_path: weight/Pretrain/SaProt_650M_AF2.pt + load_prev_scheduler: false + save_weights_only: false + + +dataset: +# Arguments to initialize the basic class LMDBDataset + dataset_py_path: saprot/saprot_foldseek_dataset + dataloader_kwargs: + batch_size: 8 + num_workers: 8 + + train_lmdb: scripts/LMDB/AF2_Uniref50/foldseek/train + valid_lmdb: scripts/LMDB/AF2_Uniref50/foldseek/valid + test_lmdb: scripts/LMDB/AF2_Uniref50/foldseek/valid +# Arguments to initialize the specific class + kwargs: + tokenizer: weight/PLMs/SaProt_650M_AF2 + max_length: 1024 + mask_ratio: 0.15 + + +# Arguments to initialize Pytorch Lightning Trainer +Trainer: +# max_epochs: 100 + max_steps: 1000000 + min_steps: 1000000 + log_every_n_steps: 1 + accelerator: gpu + devices: 1 + accumulate_grad_batches: 1 + num_nodes: 1 + strategy: + find_unused_parameters: True + logger: False + enable_checkpointing: false + num_sanity_val_steps: 0 + val_check_interval: 100 + precision: 16 + limit_val_batches: 1.0 + limit_test_batches: 1.0 + diff --git a/conf/scnet/ClinVar_saprot.yaml b/conf/scnet/ClinVar_saprot.yaml new file mode 100644 index 0000000000000000000000000000000000000000..3061d27815d7fcd461be878c58d25f9b7459acf7 --- /dev/null +++ b/conf/scnet/ClinVar_saprot.yaml @@ -0,0 +1,37 @@ +setting: + seed: 20000812 + os_environ: + CUDA_VISIBLE_DEVICES: 0 + MASTER_ADDR: 127.0.0.1 + MASTER_PORT: 12315 + WORLD_SIZE: 1 + NODE_RANK: 0 + + out_path: ~ + dataset_dir: scripts/LMDB/ClinVar + +model: + model_py_path: saprot/saprot_foldseek_mutation_model + kwargs: + foldseek_path: scripts/bin/foldseek + config_path: weight/PLMs/SaProt_650M_AF2 + load_pretrained: True + log_clinvar: True + log_dir: output/ClinVar/SaProt_650M_AF2_scnet + plddt_threshold: 70. + +dataset: + dataset_py_path: mutation_zeroshot_dataset + dataloader_kwargs: + batch_size: 8 + num_workers: 4 + kwargs: {} + +Trainer: + log_every_n_steps: 1 + devices: 1 + accelerator: gpu + num_nodes: 1 + strategy: + find_unused_parameters: False + logger: False diff --git a/conf/scnet/Thermostability_saprot_1gpu.yaml b/conf/scnet/Thermostability_saprot_1gpu.yaml new file mode 100644 index 0000000000000000000000000000000000000000..2d2795d4b91abf246f636b2253731ab1497e63e1 --- /dev/null +++ b/conf/scnet/Thermostability_saprot_1gpu.yaml @@ -0,0 +1,68 @@ +setting: + seed: 20000812 + os_environ: + WANDB_API_KEY: ~ + WANDB_RUN_ID: ~ + CUDA_VISIBLE_DEVICES: 3 + MASTER_ADDR: localhost + MASTER_PORT: 12315 + WORLD_SIZE: 1 + NODE_RANK: 0 + wandb_config: + project: Thermostability + name: SaProt_650M_AF2_scnet_1gpu + +model: +# Which model to use + model_py_path: saprot/saprot_regression_model + kwargs: +# Arguments to initialize the specific class + config_path: weight/PLMs/SaProt_650M_AF2 + load_pretrained: True + +# Arguments to initialize the basic class AbstractModel + lr_scheduler_kwargs: + last_epoch: -1 + init_lr: 2.0e-5 +# Weather to use this scheduler or not + on_use: false + + optimizer_kwargs: + betas: [0.9, 0.98] + weight_decay: 0.01 + + save_path: weight/Thermostability/SaProt_650M_AF2_scnet_1gpu.pt + + +dataset: +# Arguments to initialize the basic class LMDBDataset + dataset_py_path: saprot/saprot_regression_dataset + dataloader_kwargs: + batch_size: 1 + num_workers: 4 + + train_lmdb: scripts/LMDB/Thermostability/foldseek/train + valid_lmdb: scripts/LMDB/Thermostability/foldseek/valid + test_lmdb: scripts/LMDB/Thermostability/foldseek/test +# Arguments to initialize the specific class + kwargs: + tokenizer: weight/PLMs/SaProt_650M_AF2 + mix_max_norm: [40, 67] + plddt_threshold: 70 + + +# Arguments to initialize Pytorch Lightning Trainer +Trainer: + max_epochs: 200 + log_every_n_steps: 1 + strategy: + find_unused_parameters: True + logger: False + enable_checkpointing: false + val_check_interval: 0.5 + accelerator: gpu + devices: 1 + num_nodes: 1 + accumulate_grad_batches: 8 + precision: 16 + num_sanity_val_steps: 0 diff --git a/config.json b/config.json new file mode 100644 index 0000000000000000000000000000000000000000..832f5511ce6342bb3f87518baca306bba043a053 --- /dev/null +++ b/config.json @@ -0,0 +1,102 @@ +{ + "framework": "PyTorch", + "task": "protein-language-modeling", + "model": "SaProt", + "description": "Structure-aware protein language modeling with amino-acid and Foldseek 3Di tokens for representation extraction, mutation-effect prediction, inverse folding, pretraining, downstream fine-tuning, and benchmark evaluation.", + "subtasks": [ + "structure-aware-sequence-encoding", + "masked-language-model-inference", + "protein-embedding-extraction", + "zero-shot-mutation-effect-prediction", + "protein-inverse-folding", + "saprot-pretraining", + "downstream-finetuning", + "benchmark-evaluation", + "esm2-baseline-evaluation" + ], + "entrypoints": { + "train": "scripts/training.py", + "pretrain_config": "conf/pretrain/saprot.yaml", + "thermos_finetune_config": "conf/Thermostability/saprot.yaml", + "scnet_thermos_finetune_config": "conf/scnet/Thermostability_saprot_1gpu.yaml", + "mutation_zeroshot": "scripts/mutation_zeroshot.py", + "proteingym_config": "conf/ProteinGym/saprot.yaml", + "clinvar_config": "conf/ClinVar/saprot.yaml", + "scnet_clinvar_config": "conf/scnet/ClinVar_saprot.yaml", + "clinvar_auc": "scripts/compute_clinvar_auc.py", + "environment_setup": "scripts/environment.sh" + }, + "packages": [ + "model", + "scripts.dataset", + "scripts.utils" + ], + "configs": { + "root": "conf", + "saprot_tasks": [ + "conf/Thermostability/saprot.yaml", + "conf/EC/saprot.yaml", + "conf/GO/MF/saprot.yaml", + "conf/GO/BP/saprot.yaml", + "conf/GO/CC/saprot.yaml", + "conf/MetalIonBinding/saprot.yaml", + "conf/HumanPPI/saprot.yaml", + "conf/Contact/saprot.yaml", + "conf/DeepLoc/cls2/saprot.yaml", + "conf/DeepLoc/cls10/saprot.yaml", + "conf/ProteinGym/saprot.yaml", + "conf/ClinVar/saprot.yaml" + ], + "esm2_baselines": [ + "conf/Thermostability/esm2.yaml", + "conf/EC/esm2.yaml", + "conf/GO/MF/esm2.yaml", + "conf/GO/BP/esm2.yaml", + "conf/GO/CC/esm2.yaml", + "conf/MetalIonBinding/esm2.yaml", + "conf/HumanPPI/esm2.yaml", + "conf/Contact/esm2.yaml", + "conf/DeepLoc/cls2/esm2.yaml", + "conf/DeepLoc/cls10/esm2.yaml", + "conf/ProteinGym/esm2.yaml", + "conf/ClinVar/esm2.yaml" + ], + "scnet": [ + "conf/scnet/Thermostability_saprot_1gpu.yaml", + "conf/scnet/ClinVar_saprot.yaml" + ] + }, + "example_data": [ + "scripts/example/8ac8.cif" + ], + "data_roots": { + "downstream_lmdb": "scripts/LMDB", + "pretrain_lmdb": "scripts/LMDB/AF2_Uniref50/foldseek", + "proteingym": "scripts/LMDB/ProteinGym/substitutions", + "clinvar": "scripts/LMDB/ClinVar", + "thermos": "scripts/LMDB/Thermostability/foldseek" + }, + "model_cache": "weight/PLMs", + "default_model": "weight/PLMs/SaProt_650M_AF2", + "optional_models": { + "esm2_650m": "weight/PLMs/esm2_t33_650M_UR50D", + "saprot_inverse_folding": "weight/PLMs/SaProt_650M_AF2_inverse_folding" + }, + "external_tools": { + "foldseek": "scripts/bin/foldseek" + }, + "outputs": { + "finetuned_checkpoints": "weight/{task}/*.pt", + "proteingym_scores": "output/ProteinGym/SaProt_650M_AF2.tsv", + "clinvar_predictions": "output/ClinVar/SaProt_650M_AF2", + "scnet_clinvar_predictions": "output/ClinVar/SaProt_650M_AF2_scnet" + }, + "quick_commands": { + "setup": "bash scripts/environment.sh", + "train_thermostability": "python scripts/training.py -c conf/Thermostability/saprot.yaml", + "train_thermostability_scnet_1gpu": "python scripts/training.py -c conf/scnet/Thermostability_saprot_1gpu.yaml", + "zeroshot_proteingym": "python scripts/mutation_zeroshot.py -c conf/ProteinGym/saprot.yaml", + "zeroshot_clinvar": "python scripts/mutation_zeroshot.py -c conf/ClinVar/saprot.yaml", + "compute_clinvar_auc": "python scripts/compute_clinvar_auc.py -c conf/ClinVar/saprot.yaml" + } +} diff --git a/model/README.md b/model/README.md new file mode 100644 index 0000000000000000000000000000000000000000..21544669bcb6a8f2de8c64c2e77415ab7939a35f --- /dev/null +++ b/model/README.md @@ -0,0 +1,9 @@ +# Introduction +## abstract_model.py +The `abstract_model.py` file contains the abstract class for all models. + +## model_interface.py +The `model_interface.py` file is used to dynamically load a model. +## saprot +The `saprot` folder contains various implementations for using SaProt model on downstream tasks. Note that +SaProt shares the same architecture with ESM models, so we can use the same code to fine-tune both SaProt and ESM-2. \ No newline at end of file diff --git a/model/abstract_model.py b/model/abstract_model.py new file mode 100644 index 0000000000000000000000000000000000000000..e26b617ff2921a07713d29091c99c240c509c106 --- /dev/null +++ b/model/abstract_model.py @@ -0,0 +1,282 @@ +import torch +import abc +import os + +import pytorch_lightning as pl +from scripts.utils.lr_scheduler import Esm2LRScheduler +from torch import distributed as dist + + +class AbstractModel(pl.LightningModule): + def __init__(self, + lr_scheduler_kwargs: dict = None, + optimizer_kwargs: dict = None, + save_path: str = None, + from_checkpoint: str = None, + load_prev_scheduler: bool = False, + save_weights_only: bool = True,): + """ + + Args: + lr_scheduler: Kwargs for lr_scheduler + optimizer_kwargs: Kwargs for optimizer_kwargs + save_path: Save trained model + from_checkpoint: Load model from checkpoint + load_prev_scheduler: Whether load previous scheduler from save_path + load_strict: Whether load model strictly + save_weights_only: Whether save only weights or also optimizer and lr_scheduler + + """ + super().__init__() + self.initialize_model() + + self.metrics = {} + for stage in ["train", "valid", "test"]: + stage_metrics = self.initialize_metrics(stage) + # Rigister metrics as attributes + for metric_name, metric in stage_metrics.items(): + setattr(self, metric_name, metric) + + self.metrics[stage] = stage_metrics + + self.lr_scheduler_kwargs = {"init_lr": 0} if lr_scheduler_kwargs is None else lr_scheduler_kwargs + self.optimizer_kwargs = {} if optimizer_kwargs is None else optimizer_kwargs + self.init_optimizers() + + self.save_path = save_path + self.save_weights_only = save_weights_only + + self.step = 0 + self.epoch = 0 + + self.load_prev_scheduler = load_prev_scheduler + if from_checkpoint: + self.load_checkpoint(from_checkpoint, load_prev_scheduler) + + @abc.abstractmethod + def initialize_model(self) -> None: + """ + All model initialization should be done here + Note that the whole model must be named as "self.model" for model saving and loading + """ + raise NotImplementedError + + @abc.abstractmethod + def forward(self, *args, **kwargs): + """ + Forward propagation + """ + raise NotImplementedError + + @abc.abstractmethod + def initialize_metrics(self, stage: str) -> dict: + """ + Initialize metrics for each stage + Args: + stage: "train", "valid" or "test" + + Returns: + A dictionary of metrics for the stage. Keys are metric names and values are metric objects + """ + raise NotImplementedError + + @abc.abstractmethod + def loss_func(self, stage: str, outputs, labels) -> torch.Tensor: + """ + + Args: + stage: "train", "valid" or "test" + outputs: model outputs for calculating loss + labels: labels for calculating loss + + Returns: + loss + + """ + raise NotImplementedError + + @staticmethod + def load_weights(model, weights): + model_dict = model.state_dict() + + unused_params = [] + missed_params = list(model_dict.keys()) + + for k, v in weights.items(): + if k in model_dict.keys(): + model_dict[k] = v + missed_params.remove(k) + + else: + unused_params.append(k) + + if len(missed_params) > 0: + print(f"\033[31mSome weights of {type(model).__name__} were not " + f"initialized from the model checkpoint: {missed_params}\033[0m") + + if len(unused_params) > 0: + print(f"\033[31mSome weights of the model checkpoint were not used: {unused_params}\033[0m") + + model.load_state_dict(model_dict) + + # Add 1 to step after each optimizer step + def optimizer_step( + self, + epoch: int, + batch_idx: int, + optimizer, + optimizer_idx: int = 0, + optimizer_closure=None, + on_tpu: bool = False, + using_native_amp: bool = False, + using_lbfgs: bool = False, + ) -> None: + super().optimizer_step( + epoch, batch_idx, optimizer, optimizer_idx, optimizer_closure, on_tpu, using_native_amp, using_lbfgs + ) + self.step += 1 + + def on_train_epoch_end(self): + self.epoch += 1 + + def training_step(self, batch, batch_idx): + inputs, labels = batch + outputs = self(**inputs) + loss = self.loss_func('train', outputs, labels) + return loss + + def validation_step(self, batch, batch_idx): + inputs, labels = batch + outputs = self(**inputs) + return self.loss_func('valid', outputs, labels) + + def test_step(self, batch, batch_idx): + inputs, labels = batch + outputs = self(**inputs) + return self.loss_func('test', outputs, labels) + + def load_checkpoint(self, from_checkpoint, load_prev_scheduler): + state_dict = torch.load(from_checkpoint, map_location=self.device) + self.load_weights(self.model, state_dict["model"]) + + if load_prev_scheduler: + try: + self.step = state_dict["global_step"] + self.epoch = state_dict["epoch"] + self.best_value = state_dict["best_value"] + self.optimizer.load_state_dict(state_dict["optimizer"]) + self.lr_scheduler.load_state_dict(state_dict["lr_scheduler"]) + print(f"Previous training global step: {self.step}") + print(f"Previous training epoch: {self.epoch}") + print(f"Previous best value: {self.best_value}") + print(f"Previous lr_scheduler: {state_dict['lr_scheduler']}") + + except Exception as e: + print(e) + raise KeyError("Wrong in loading previous scheduler, please set load_prev_scheduler=False") + + def save_checkpoint(self, save_info: dict = None) -> None: + """ + Save model to save_path + Args: + save_info: Other info to save + """ + state_dict = {} if save_info is None else save_info + state_dict["model"] = self.model.state_dict() + + if not self.save_weights_only: + state_dict["global_step"] = self.step + state_dict["epoch"] = self.epoch + state_dict["best_value"] = getattr(self, f"best_value", None) + state_dict["optimizer"] = self.optimizers().optimizer.state_dict() + state_dict["lr_scheduler"] = self.lr_schedulers().state_dict() + + torch.save(state_dict, self.save_path) + + def check_save_condition(self, now_value: float, mode: str, save_info: dict = None) -> None: + """ + Check whether to save model. If save_path is not None and now_value is the best, save model. + Args: + now_value: Current metric value + mode: "min" or "max", meaning whether the lower the better or the higher the better + save_info: Other info to save + """ + + assert mode in ["min", "max"], "mode should be 'min' or 'max'" + + if self.save_path is not None: + dir = os.path.dirname(self.save_path) + os.makedirs(dir, exist_ok=True) + + if dist.get_rank() == 0: + # save the best checkpoint + best_value = getattr(self, f"best_value", None) + if best_value: + if mode == "min" and now_value < best_value or mode == "max" and now_value > best_value: + setattr(self, "best_value", now_value) + self.save_checkpoint(save_info) + + else: + setattr(self, "best_value", now_value) + self.save_checkpoint(save_info) + + def reset_metrics(self, stage) -> None: + """ + Reset metrics for given stage + Args: + stage: "train", "valid" or "test" + """ + for metric in self.metrics[stage].values(): + metric.reset() + + def get_log_dict(self, stage: str) -> dict: + """ + Get log dict for the stage + Args: + stage: "train", "valid" or "test" + + Returns: + A dictionary of metrics for the stage. Keys are metric names and values are metric values + + """ + return {name: metric.compute() for name, metric in self.metrics[stage].items()} + + def log_info(self, info: dict) -> None: + """ + Record metrics during training and testing + Args: + info: dict of metrics + """ + if getattr(self, "logger", None) is not None: + info["learning_rate"] = self.lr_scheduler.get_last_lr()[0] + info["epoch"] = self.epoch + self.logger.log_metrics(info, step=self.step) + + def init_optimizers(self): + # No decay for layer norm and bias + no_decay = ['LayerNorm.weight', 'bias'] + + if "weight_decay" in self.optimizer_kwargs: + weight_decay = self.optimizer_kwargs.pop("weight_decay") + else: + weight_decay = 0.01 + + optimizer_grouped_parameters = [ + {'params': [p for n, p in self.model.named_parameters() if not any(nd in n for nd in no_decay)], + 'weight_decay': weight_decay}, + {'params': [p for n, p in self.model.named_parameters() if any(nd in n for nd in no_decay)], + 'weight_decay': 0.0} + ] + + self.optimizer = torch.optim.AdamW(optimizer_grouped_parameters, + lr=self.lr_scheduler_kwargs['init_lr'], + **self.optimizer_kwargs) + + self.lr_scheduler = Esm2LRScheduler(self.optimizer, **self.lr_scheduler_kwargs) + + def configure_optimizers(self): + return {"optimizer": self.optimizer, + "lr_scheduler": {"scheduler": self.lr_scheduler, + "interval": "step", + "frequency": 1} + } diff --git a/model/model_interface.py b/model/model_interface.py new file mode 100644 index 0000000000000000000000000000000000000000..25e1d944940fc403c3c97e1687c58d9a145ee8c0 --- /dev/null +++ b/model/model_interface.py @@ -0,0 +1,103 @@ +import yaml +import glob + + +# register all available models through *_model.py files +# def construct_model(): +# model_dir = os.path.dirname(__file__) +# +# # lists all model files +# model_list = [] +# for root, _, names in os.walk(model_dir): +# for name in names: +# if name.endswith('_model.py'): +# sub_dirs = root.replace(model_dir, '').split(os.sep) +# model_list.append((sub_dirs, name[:-3])) +# +# # load model_config.yaml, controlling which models to be loaded +# model_config = yaml.safe_load(open(f"{model_dir}/model_config.yaml", "r")) +# +# if model_config["verbose"]: +# print("*" * 30 + f" Loading model " + "*" * 30) +# +# # register models +# for sub_dirs, name in model_list: +# if name in model_config["models"]: +# if len(sub_dirs) > 1: +# cmd = f"from {'.'.join(sub_dirs)} import {name}" +# else: +# cmd = f"from . import {name}" +# +# exec(cmd) +# +# if model_config["verbose"]: +# info = f"Loaded model: {name}" +# print(f"\033[32m{info}\033[0m") +# else: +# if model_config["verbose"]: +# info = f"Skipped model: {name}" +# print(f"\033[31m{info}\033[0m") +# +# if model_config["verbose"]: +# print("*" * 75) +# +# +# # register function as a wrapper for all models +# def register_model(cls): +# model_dict[cls.__name__] = cls +# return cls +# +# +# model_dict = {} +# construct_model() +# +# +# class ModelInterface: +# @classmethod +# def get_available_models(cls): +# return model_dict.keys() +# +# @classmethod +# def init_model(cls, model: str, **kwargs): +# """ +# +# Args: +# model : Class name of model you want to use. Must be in model_dict.keys() +# **kwargs: Kwargs for model initialization +# +# Returns: Corresponding model +# +# """ +# assert model in model_dict.keys(), f"class {model} doesn't exist!" +# return model_dict[model](**kwargs) + + +######################################################################## +# Version 2 # +######################################################################## +# register function as a wrapper for all models +def register_model(cls): + global now_cls + now_cls = cls + return cls + + +now_cls = None + + +class ModelInterface: + @classmethod + def init_model(cls, model_py_path: str, **kwargs): + """ + + Args: + model_py_path: Py file Path of model you want to use. + **kwargs: Kwargs for model initialization + + Returns: Corresponding model + """ + sub_dirs = model_py_path.replace("\\", "/").split("/") + cmd = f"from {'.' + '.'.join(sub_dirs[:-1])} import {sub_dirs[-1]}" + exec(cmd) + + return now_cls(**kwargs) diff --git a/model/saprot/base.py b/model/saprot/base.py new file mode 100644 index 0000000000000000000000000000000000000000..c2fd0de016c92597a5b10854ea312c9b5e3fcc7c --- /dev/null +++ b/model/saprot/base.py @@ -0,0 +1,210 @@ +import torch + +from typing import List, Dict +# from data.pdb2feature import batch_coords2feature +from transformers import EsmConfig, EsmTokenizer, EsmForMaskedLM, EsmForSequenceClassification +# from module.esm.structure_module import ( +# EsmForMaskedLMWithStructure as EsmForMaskedLM, +# EsmForSequenceClassificationWithStructure as EsmForSequenceClassification, +# ) +from ..abstract_model import AbstractModel + + +class SaprotBaseModel(AbstractModel): + """ + ESM base model. It cannot be used directly but provides model initialization for downstream tasks. + """ + + def __init__(self, + task: str, + config_path: str, + extra_config: dict = None, + load_pretrained: bool = False, + freeze_backbone: bool = False, + use_lora: bool = False, + lora_config_path: str = None, + **kwargs): + """ + Args: + task: Task name. Must be one of ['classification', 'regression', 'lm', 'base'] + + config_path: Path to the config file of huggingface esm model + + extra_config: Extra config for the model + + load_pretrained: Whether to load pretrained weights of base model + + freeze_backbone: Whether to freeze the backbone of the model + + use_lora: Whether to use LoRA on downstream tasks + + lora_config_path: Path to the config file of LoRA. If not None, LoRA model is for inference only. + Otherwise, LoRA model is for training. + + **kwargs: Other arguments for AbstractModel + """ + assert task in ['classification', 'regression', 'lm', 'base'] + self.task = task + self.config_path = config_path + self.extra_config = extra_config + self.load_pretrained = load_pretrained + self.freeze_backbone = freeze_backbone + super().__init__(**kwargs) + + # After all initialization done, lora technique is applied if needed + self.use_lora = use_lora + if use_lora: + self._init_lora(lora_config_path) + + def _init_lora(self, lora_config_path): + from peft import ( + PeftModelForSequenceClassification, + get_peft_model, + LoraConfig, + ) + + if lora_config_path: + # Note that the model is for inference only + self.model = PeftModelForSequenceClassification.from_pretrained(self.model, lora_config_path) + self.model.merge_and_unload() + print("LoRA model is initialized for inference.") + + else: + lora_config = { + "task_type": "SEQ_CLS", + "target_modules": ["query", "key", "value", "intermediate.dense", "output.dense"], + "modules_to_save": ["classifier"], + "inference_mode": False, + "lora_dropout": 0.1, + "lora_alpha": 8, + } + + peft_config = LoraConfig(**lora_config) + self.model = get_peft_model(self.model, peft_config) + # original_module is not needed for training + self.model.classifier.original_module = None + + print("LoRA model is initialized for training.") + self.model.print_trainable_parameters() + + # After LoRA model is initialized, add trainable parameters to optimizer + self.init_optimizers() + + def initialize_model(self): + # Initialize tokenizer + self.tokenizer = EsmTokenizer.from_pretrained(self.config_path) + + # Initialize different models according to task + config = EsmConfig.from_pretrained(self.config_path) + + # Add extra config if needed + if self.extra_config is None: + self.extra_config = {} + + for k, v in self.extra_config.items(): + setattr(config, k, v) + + if self.task == 'classification': + # Note that self.num_labels should be set in child classes + if self.load_pretrained: + self.model = EsmForSequenceClassification.from_pretrained( + self.config_path, num_labels=self.num_labels, **self.extra_config) + + else: + config.num_labels = self.num_labels + self.model = EsmForSequenceClassification(config) + + elif self.task == 'regression': + if self.load_pretrained: + self.model = EsmForSequenceClassification.from_pretrained( + self.config_path, num_labels=1, **self.extra_config) + + else: + config.num_labels = 1 + self.model = EsmForSequenceClassification(config) + + elif self.task == 'lm': + if self.load_pretrained: + self.model = EsmForMaskedLM.from_pretrained(self.config_path, **self.extra_config) + + else: + self.model = EsmForMaskedLM(config) + + elif self.task == 'base': + if self.load_pretrained: + self.model = EsmForMaskedLM.from_pretrained(self.config_path, **self.extra_config) + + else: + self.model = EsmForMaskedLM(config) + + # Remove lm_head as it is not needed for PPI task + self.model.lm_head = None + + # Freeze the backbone of the model + if self.freeze_backbone: + for param in self.model.esm.parameters(): + param.requires_grad = False + + def initialize_metrics(self, stage: str) -> dict: + return {} + + def get_hidden_states(self, inputs, reduction: str = None) -> list: + """ + Get hidden representations of the model. + + Args: + inputs: A dictionary of inputs. It should contain keys ["input_ids", "attention_mask", "token_type_ids"]. + reduction: Whether to reduce the hidden states. If None, the hidden states are not reduced. If "mean", + the hidden states are averaged over the sequence length. + + Returns: + hidden_states: A list of tensors. Each tensor is of shape [L, D], where L is the sequence length and D is + the hidden dimension. + """ + inputs["output_hidden_states"] = True + outputs = self.model.esm(**inputs) + + # Get the index of the first token + input_ids = inputs["input_ids"] + eos_id = self.tokenizer.eos_token_id + ends = (input_ids == eos_id).int() + indices = ends.argmax(dim=-1) + + repr_list = [] + hidden_states = outputs["hidden_states"][-1] + for i, idx in enumerate(indices): + if reduction == "mean": + repr = hidden_states[i][1:idx].mean(dim=0) + else: + repr = hidden_states[i][1:idx] + + repr_list.append(repr) + + return repr_list + + # def add_bias_feature(self, inputs, coords: List[Dict]) -> torch.Tensor: + # """ + # Add structure information as biases to attention map. This function is used to add structure information + # to the model as Evoformer does. + # + # Args: + # inputs: A dictionary of inputs. It should contain keys ["input_ids", "attention_mask", "token_type_ids"]. + # coords: Coordinates of backbone atoms. Each element is a dictionary with keys ["N", "CA", "C", "O"]. + # + # Returns + # pair_feature: A tensor of shape [B, L, L, 407]. Here 407 is the RBF of distance(400) + angle(7). + # """ + # inputs["pair_feature"] = batch_coords2feature(coords, self.model.device) + # return inputs + + def save_checkpoint(self, save_info: dict = None) -> None: + """ + Rewrite this function for saving LoRA parameters + """ + if not self.use_lora: + return super().save_checkpoint(save_info) + + else: + self.model.save_pretrained(self.save_path) + + diff --git a/model/saprot/esm_mutation_model.py b/model/saprot/esm_mutation_model.py new file mode 100644 index 0000000000000000000000000000000000000000..de2f718fc69abe4c906dec7aa6c6f7e1974f5ccd --- /dev/null +++ b/model/saprot/esm_mutation_model.py @@ -0,0 +1,288 @@ +import os +import torch +import copy +import json +import torchmetrics +import torch.distributed as dist + +from scripts.utils.constants import aa_set, aa_list +from ..model_interface import register_model +from .base import SaprotBaseModel + + +@register_model +class EsmMutationModel(SaprotBaseModel): + def __init__(self, + use_bias_feature: bool = False, + MSA_log_path: str = None, + log_clinvar: bool = False, + log_dir: str = None, + **kwargs): + """ + Args: + use_bias_feature: Whether to use structure information as bias feature + + MSA_log_path: If not None, the model will load MSA log from this path (following Tranception paper) + + log_clinvar: If True, the model will log the predicted evolutionary indices for ClinVar variants + + log_dir: If log_clinvar is True, the model will save the predicted evolutionary indices for ClinVar variants + + **kwargs: other arguments for SaprotBaseModel + """ + self.use_bias_feature = use_bias_feature + self.MSA_log_path = MSA_log_path + self.MSA_info_dict = {} + if MSA_log_path: + with open(MSA_log_path, "r") as r: + for line in r: + data = json.loads(line) + data["MSA_log_prior"] = torch.tensor(data["MSA_log_prior"]) + self.MSA_info_dict[data["DMS_id"]] = data + + self.log_clinvar = log_clinvar + self.log_dir = log_dir + if log_clinvar: + self.mut_info_list = [] + + super().__init__(task="lm", **kwargs) + + def initialize_metrics(self, stage): + return {f"{stage}_spearman": torchmetrics.SpearmanCorrCoef()} + + def forward(self, wild_type, seqs, mut_info, structure_content, structure_type, plddt, struc_seq): + if self.use_bias_feature and getattr(self, "coords", None) is None: + structure_type = "cif" if structure_type == "mmcif" else structure_type + tmp_path = f"EsmMutationModel_{self.global_rank}.{structure_type}" + with open(tmp_path, "w") as f: + f.write(structure_content) + + self.coords = parse_structure(tmp_path, ["A"])["A"]["coords"] + os.remove(tmp_path) + + ins_seqs = [] + ori_seqs = [] + mut_data = [] + + # The running bottleneck is two forward passes of the model to deal with insertion + # Therefore we only forward pass the model twice for sequences with insertion + ins_dict = {} + + for i, (seq, info) in enumerate(zip(seqs, mut_info)): + # We adopt the same strategy for esm2 model as in esm2 inverse folding paper + ori_seq = [aa for aa in wild_type] + ins_seq = copy.deepcopy(ori_seq) + tmp_data = [] + ins_num = 0 + + # To indicate whether there is insertion in the sequence + flag = False + + for single in info.split(":"): + # Mask the amino acid where the mutation happens + # -1 is added because the index starts from 1 and we need to convert it to 0 + if single[0] in aa_set: + ori_aa, pos, mut_aa = single[0], int(single[1:-1]), single[-1] + ori_seq[pos - ins_num - 1] = self.tokenizer.mask_token + ins_seq[pos - 1] = self.tokenizer.mask_token + + tmp_data.append((ori_aa, pos - ins_num, mut_aa, pos)) + + # For insertion + else: + ins_dict[i] = len(ins_dict) + flag = True + + ins_num += 1 + ins_pos = int(single[:-1]) + ins_seq = ins_seq[:ins_pos - 1] + [self.tokenizer.mask_token] + ins_seq[ins_pos - 1:] + + if flag: + ins_seqs.append(" ".join(ins_seq)) + + ori_seqs.append(" ".join(ori_seq)) + mut_data.append(tmp_data) + + device = self.device + + if len(ins_seqs) > 0: + ins_inputs = self.tokenizer.batch_encode_plus(ins_seqs, return_tensors="pt", padding=True) + ins_inputs = {k: v.to(device) for k, v in ins_inputs.items()} + if self.use_bias_feature: + coords = [copy.deepcopy(self.coords) for _ in range(len(seqs))] + self.add_bias_feature(ins_inputs, coords) + + ins_outputs = self.model(**ins_inputs) + ins_probs = ins_outputs['logits'].softmax(dim=-1) + + ori_inputs = self.tokenizer.batch_encode_plus(ori_seqs, return_tensors="pt", padding=True) + ori_inputs = {k: v.to(device) for k, v in ori_inputs.items()} + if self.use_bias_feature: + coords = [copy.deepcopy(self.coords) for _ in range(len(seqs))] + self.add_bias_feature(ori_inputs, coords) + + ori_outputs = self.model(**ori_inputs) + ori_probs = ori_outputs['logits'].softmax(dim=-1) + + if self.MSA_log_path is not None: + aa2id = {"A": 5, "C": 6, "D": 7, "E": 8, "F": 9, "G": 10, "H": 11, "I": 12, "K": 13, "L": 14, "M": 15, + "N": 16, "P": 17, "Q": 18, "R": 19, "S": 20, "T": 21, "V": 22, "W": 23, "Y": 24} + DMS_id = os.path.basename(self.trainer.datamodule.test_lmdb) + MSA_info = self.MSA_info_dict[DMS_id] + MSA_log_prior = MSA_info["MSA_log_prior"].to(device) + st, ed = MSA_info["MSA_start"], MSA_info["MSA_end"] + + preds = [] + for i, data_list in enumerate(mut_data): + pred = 0 + for data in data_list: + ori_aa, ori_pos, mut_aa, ins_pos = data + + ori_prob = ori_probs[i, ori_pos, self.tokenizer.convert_tokens_to_ids(ori_aa)] + + if i in ins_dict: + mut_prob = ins_probs[ins_dict[i], ins_pos, self.tokenizer.convert_tokens_to_ids(mut_aa)] + else: + mut_prob = ori_probs[i, ins_pos, self.tokenizer.convert_tokens_to_ids(mut_aa)] + + # Add MSA info if available + if self.MSA_log_path is not None and st <= ori_pos -1 < ed: + ori_msa_prob = MSA_log_prior[ori_pos - 1 - st, aa2id[ori_aa]] + mut_msa_prob = MSA_log_prior[ori_pos - 1 - st, aa2id[mut_aa]] + pred += 0.4 * torch.log(mut_prob / ori_prob) + 0.6 * (mut_msa_prob - ori_msa_prob) + + else: + # compute zero-shot score + pred += torch.log(mut_prob / ori_prob) + + preds.append(pred) + + if self.log_clinvar: + self.mut_info_list.append((mut_info, -torch.tensor(preds))) + + return torch.tensor(preds).to(ori_probs) + + def loss_func(self, stage, outputs, labels): + fitness = labels['labels'] + self.test_spearman(outputs, fitness) + + def on_test_epoch_end(self): + spearman = self.test_spearman.compute() + self.reset_metrics("test") + self.log("spearman", spearman) + if self.use_bias_feature: + self.coords = None + + if self.log_clinvar: + # Get dataset name + name = os.path.basename(self.trainer.datamodule.test_lmdb) + device_rank = dist.get_rank() + log_path = f"{self.log_dir}/{name}_{device_rank}.csv" + with open(log_path, "w") as w: + w.write("protein_name,mutations,evol_indices\n") + + for mut_info, preds in self.mut_info_list: + for mut, pred in zip(mut_info, preds): + w.write(f"{name},{mut},{pred}\n") + + self.mut_info_list = [] + + def predict_mut(self, seq: str, mut_info: str) -> float: + """ + Predict the mutational effect of a given mutation + Args: + seq: The wild type sequence + + mut_info: The mutation information in the format of "A123B", where A is the original amino acid, 123 is the + position and B is the mutated amino acid. If multiple mutations are provided, they should be + separated by colon, e.g. "A123B:C124D". + + Returns: + The predicted mutational effect + """ + tokens = self.tokenizer.tokenize(seq) + for single in mut_info.split(":"): + pos = int(single[1:-1]) + tokens[pos - 1] = self.tokenizer.mask_token + + mask_seq = " ".join(tokens) + inputs = self.tokenizer(mask_seq, return_tensors="pt") + inputs = {k: v.to(self.device) for k, v in inputs.items()} + + with torch.no_grad(): + outputs = self.model(**inputs) + logits = outputs.logits + probs = logits.softmax(dim=-1) + + score = 0 + for single in mut_info.split(":"): + ori_aa, pos, mut_aa = single[0], int(single[1:-1]), single[-1] + ori_prob = probs[0, pos, self.tokenizer.convert_tokens_to_ids(ori_aa)] + mut_prob = probs[0, pos, self.tokenizer.convert_tokens_to_ids(mut_aa)] + + score += torch.log(mut_prob / ori_prob) + + return score + + def predict_pos_mut(self, seq: str, pos: int) -> dict: + """ + Predict the mutational effect of mutations at a given position + Args: + seq: The wild type sequence + + pos: The position of the mutation + + Returns: + The predicted mutational effect + """ + tokens = self.tokenizer.tokenize(seq) + ori_aa = tokens[pos - 1][0] + tokens[pos - 1] = self.tokenizer.mask_token + + mask_seq = " ".join(tokens) + inputs = self.tokenizer(mask_seq, return_tensors="pt") + inputs = {k: v.to(self.device) for k, v in inputs.items()} + + with torch.no_grad(): + outputs = self.model(**inputs) + logits = outputs.logits + probs = logits.softmax(dim=-1)[0, pos] + + scores = {} + ori_prob = probs[self.tokenizer.convert_tokens_to_ids(ori_aa)] + for mut_aa in aa_list: + mut_prob = probs[self.tokenizer.convert_tokens_to_ids(mut_aa)] + score = torch.log(mut_prob / ori_prob).item() + scores[f"{ori_aa}{pos}{mut_aa}"] = score + + return scores + + def predict_pos_prob(self, seq: str, pos: int) -> dict: + """ + Predict the probability of all amino acids at a given position + Args: + seq: The wild type sequence + + pos: The position of the mutation + + Returns: + The predicted probability of all amino acids + """ + tokens = self.tokenizer.tokenize(seq) + tokens[pos - 1] = self.tokenizer.mask_token + + mask_seq = " ".join(tokens) + inputs = self.tokenizer(mask_seq, return_tensors="pt") + inputs = {k: v.to(self.device) for k, v in inputs.items()} + + with torch.no_grad(): + outputs = self.model(**inputs) + logits = outputs.logits + probs = logits.softmax(dim=-1)[0, pos] + + scores = {} + for aa in aa_list: + prob = probs[self.tokenizer.convert_tokens_to_ids(aa)] + scores[aa] = prob.item() + + return scores \ No newline at end of file diff --git a/model/saprot/saprot_annotation_model.py b/model/saprot/saprot_annotation_model.py new file mode 100644 index 0000000000000000000000000000000000000000..4c9b98a2b80ea70fb4e633d5e69e3c5a369ede0c --- /dev/null +++ b/model/saprot/saprot_annotation_model.py @@ -0,0 +1,89 @@ +import torchmetrics +import torch + + +from torch.nn.functional import binary_cross_entropy_with_logits +from scripts.utils.metrics import count_f1_max +from ..model_interface import register_model +from .base import SaprotBaseModel + + +@register_model +class SaprotAnnotationModel(SaprotBaseModel): + def __init__(self, anno_type: str, **kwargs): + """ + Args: + anno_type: one of EC, GO, GO_MF, GO_CC + **kwargs: other parameters for SaprotBaseModel + """ + label2num = {"EC": 585, "GO_BP": 1943, "GO_MF": 489, "GO_CC": 320} + self.num_labels = label2num[anno_type] + super().__init__(task="classification", **kwargs) + + def initialize_metrics(self, stage): + return {f"{stage}_aupr": torchmetrics.AveragePrecision(pos_label=1, average='micro')} + + def forward(self, inputs, coords=None): + if coords is not None: + inputs = self.add_bias_feature(inputs, coords) + + # If backbone is frozen, the embedding will be the average of all residues + if self.freeze_backbone: + repr = torch.stack(self.get_hidden_states(inputs, reduction="mean")) + x = self.model.classifier.dropout(repr) + x = self.model.classifier.dense(x) + x = torch.tanh(x) + x = self.model.classifier.dropout(x) + logits = self.model.classifier.out_proj(x) + + else: + logits = self.model(**inputs).logits + + return logits + + def loss_func(self, stage, logits, labels): + label = labels['labels'].to(logits) + # add weight to balance positive and negative samples + # num_pos = label.sum() + # pos_weight = (label.numel() - num_pos) / num_pos + + loss = binary_cross_entropy_with_logits(logits, label.float()) + aupr = getattr(self, f"{stage}_aupr")(logits.sigmoid().detach(), label) + + if stage == "train": + log_dict = {"train_loss": loss, + # "train_aupr": aupr + } + self.log_info(log_dict) + self.reset_metrics("train") + + return loss + + def test_epoch_end(self, outputs): + preds = self.all_gather(torch.cat(self.test_aupr.preds, dim=-1)).view(-1, self.num_labels) + target = self.all_gather(torch.cat(self.test_aupr.target, dim=-1)).long().view(-1, self.num_labels) + fmax = count_f1_max(preds, target) + + log_dict = {"test_f1_max": fmax, + "test_loss": torch.cat(self.all_gather(outputs), dim=-1).mean(), + # "test_aupr": self.test_aupr.compute() + } + self.log_info(log_dict) + print(log_dict) + self.reset_metrics("test") + + def validation_epoch_end(self, outputs): + aupr = self.valid_aupr.compute() + + preds = self.all_gather(torch.cat(self.valid_aupr.preds, dim=-1)).view(-1, self.num_labels) + target = self.all_gather(torch.cat(self.valid_aupr.target, dim=-1)).long().view(-1, self.num_labels) + f1_max = count_f1_max(preds, target) + + log_dict = {"valid_f1_max": f1_max, + "valid_loss": torch.cat(self.all_gather(outputs), dim=-1).mean(), + # "valid_aupr": aupr + } + + self.log_info(log_dict) + self.reset_metrics("valid") + self.check_save_condition(log_dict["valid_f1_max"], mode="max") \ No newline at end of file diff --git a/model/saprot/saprot_classification_model.py b/model/saprot/saprot_classification_model.py new file mode 100644 index 0000000000000000000000000000000000000000..739f01258cf24535fb9497a6c81e06b625948c77 --- /dev/null +++ b/model/saprot/saprot_classification_model.py @@ -0,0 +1,74 @@ +import torchmetrics +import torch + +from torch.nn.functional import cross_entropy +from ..model_interface import register_model +from .base import SaprotBaseModel + + +@register_model +class SaprotClassificationModel(SaprotBaseModel): + def __init__(self, num_labels: int, **kwargs): + """ + Args: + num_labels: number of labels + **kwargs: other arguments for SaprotBaseModel + """ + self.num_labels = num_labels + super().__init__(task="classification", **kwargs) + + def initialize_metrics(self, stage): + return {f"{stage}_acc": torchmetrics.Accuracy()} + + def forward(self, inputs, coords=None): + if coords is not None: + inputs = self.add_bias_feature(inputs, coords) + + # If backbone is frozen, the embedding will be the average of all residues + if self.freeze_backbone: + repr = torch.stack(self.get_hidden_states(inputs, reduction="mean")) + x = self.model.classifier.dropout(repr) + x = self.model.classifier.dense(x) + x = torch.tanh(x) + x = self.model.classifier.dropout(x) + logits = self.model.classifier.out_proj(x) + + else: + logits = self.model(**inputs).logits + + return logits + + def loss_func(self, stage, logits, labels): + label = labels['labels'] + loss = cross_entropy(logits, label) + + # Update metrics + for metric in self.metrics[stage].values(): + metric.update(logits.detach(), label) + + if stage == "train": + log_dict = self.get_log_dict("train") + log_dict["train_loss"] = loss + self.log_info(log_dict) + + # Reset train metrics + self.reset_metrics("train") + + return loss + + def test_epoch_end(self, outputs): + log_dict = self.get_log_dict("test") + log_dict["test_loss"] = torch.cat(self.all_gather(outputs), dim=-1).mean() + + print(log_dict) + self.log_info(log_dict) + + self.reset_metrics("test") + + def validation_epoch_end(self, outputs): + log_dict = self.get_log_dict("valid") + log_dict["valid_loss"] = torch.cat(self.all_gather(outputs), dim=-1).mean() + + self.log_info(log_dict) + self.reset_metrics("valid") + self.check_save_condition(log_dict["valid_acc"], mode="max") \ No newline at end of file diff --git a/model/saprot/saprot_contact_model.py b/model/saprot/saprot_contact_model.py new file mode 100644 index 0000000000000000000000000000000000000000..9a3a23ca4cea3f559b4b9cf0ca58fb3233fc4506 --- /dev/null +++ b/model/saprot/saprot_contact_model.py @@ -0,0 +1,145 @@ +import torchmetrics +import torch +import numpy as np +import math + +from torch.nn import Linear, ReLU +from torch.nn.functional import cross_entropy +from ..model_interface import register_model +from .base import SaprotBaseModel + + +@register_model +class SaprotContactModel(SaprotBaseModel): + def __init__(self, **kwargs): + """ + Args: + num_labels: number of labels + **kwargs: other arguments for SaprotBaseModel + """ + super().__init__(task="base", **kwargs) + + def initialize_model(self): + super().initialize_model() + + # hidden_size = self.model.config.hidden_size * 2 + hidden_size = self.model.config.num_attention_heads + # hidden_size = self.model.config.num_hidden_layers * self.model.config.num_attention_heads + + classifier = torch.nn.Sequential( + # Linear(hidden_size, hidden_size), + # ReLU(), + Linear(hidden_size, 2) + ) + + # Freeze all parameters except classifier + for param in self.model.parameters(): + param.requires_grad = False + + setattr(self.model, "classifier", classifier) + + def initialize_metrics(self, stage): + metric_dict = {} + for length in ["P@L", "P@L/2", "P@L/5"]: + for range in ["short_range", "medium_range", "long_range"]: + metric_dict[f"{stage}_{range}_{length}"] = torchmetrics.Accuracy(ignore_index=-1) + + return metric_dict + + def forward(self, inputs): + # inputs["output_hidden_states"] = True + # outputs = self.model.esm(**inputs) + # + # hidden_states = outputs["hidden_states"][-1] + # prod = hidden_states[:, :, None, :] * hidden_states[:, None, :, :] + # diff = hidden_states[:, :, None, :] - hidden_states[:, None, :, :] + # pairwise_features = torch.cat((prod, diff), -1) + # pairwise_features = (pairwise_features + pairwise_features.transpose(1, 2)) / 2 + # + # logits = self.model.classifier(pairwise_features) + # logits = logits[:, 1: -1, 1: -1].contiguous() + # + # return logits + + inputs["output_attentions"] = True + outputs = self.model.esm(**inputs) + + attention_maps = torch.cat(outputs["attentions"][-1:], 1).permute(0, 2, 3, 1) + # attention_maps = torch.cat(outputs["attentions"], 1).permute(0, 2, 3, 1) + attention_maps = (attention_maps + attention_maps.transpose(1, 2)) / 2 + logits = self.model.classifier(attention_maps) + logits = logits[:, 1: -1, 1: -1].contiguous() + + return logits + + def loss_func(self, stage, logits, labels): + lengths = labels["lengths"] + targets = labels["targets"].to(logits.device) + loss = cross_entropy(logits.view(-1, logits.size(-1)), targets.flatten(), ignore_index=-1) + + # Iterate through all proteins and count accuracy + length_dict = {"P@L": 1, "P@L/2": 2, "P@L/5": 5} + range_dict = ["short_range", "medium_range", "long_range"] + for pred_map, label_map, L in zip(logits.detach(), targets, lengths): + x_inds, y_inds = np.indices(label_map.shape) + for r in range_dict: + if r == "short_range": + mask = (np.abs(y_inds - x_inds) < 6) | (np.abs(y_inds - x_inds) > 11) + + elif r == "medium_range": + mask = (np.abs(y_inds - x_inds) < 12) | (np.abs(y_inds - x_inds) > 23) + + else: + mask = np.abs(y_inds - x_inds) < 24 + + mask = torch.from_numpy(mask) + copy_label_map = label_map.clone() + copy_label_map[mask] = -1 + + # Mask the lower triangle + mask = torch.triu(torch.ones_like(copy_label_map), diagonal=1) + copy_label_map[mask == 0] = -1 + + selector = copy_label_map != -1 + preds = pred_map[selector].float() + labels = copy_label_map[selector] + + probs = preds.softmax(dim=-1)[:, 1] + for k, v in length_dict.items(): + l = min(math.ceil(L / v), (labels == 1).sum().item()) + + top_inds = torch.argsort(probs, descending=True)[:l] + top_labels = labels[top_inds] + + if top_labels.numel() == 0: + continue + + metric = f"{stage}_{r}_{k}" + self.metrics[stage][metric].update(top_labels, torch.ones_like(top_labels)) + + if stage == "train": + # log_dict = self.get_log_dict("train") + # log_dict["train_loss"] = loss + # self.log_info(log_dict) + + # Reset train metrics + self.reset_metrics("train") + + return loss + + def test_epoch_end(self, outputs): + log_dict = self.get_log_dict("test") + log_dict["test_loss"] = torch.cat(self.all_gather(outputs), dim=-1).mean() + + print(log_dict) + self.log_info(log_dict) + + self.reset_metrics("test") + + def validation_epoch_end(self, outputs): + log_dict = self.get_log_dict("valid") + log_dict["valid_loss"] = torch.cat(self.all_gather(outputs), dim=-1).mean() + + self.log_info(log_dict) + self.reset_metrics("valid") + self.check_save_condition(log_dict["valid_medium_range_P@L/5"], mode="max") diff --git a/model/saprot/saprot_foldseek_mutation_model.py b/model/saprot/saprot_foldseek_mutation_model.py new file mode 100644 index 0000000000000000000000000000000000000000..e860c65771127584f06d32e739da3bbec5350e90 --- /dev/null +++ b/model/saprot/saprot_foldseek_mutation_model.py @@ -0,0 +1,383 @@ +import copy +import os +import torch +import json +import torchmetrics +import random +import numpy as np + +from scripts.utils.constants import aa_set, foldseek_struc_vocab, aa_list +from ..model_interface import register_model +from .base import SaprotBaseModel + + +@register_model +class SaprotFoldseekMutationModel(SaprotBaseModel): + def __init__(self, + foldseek_path: str, + plddt_threshold: float = 0., + mask_rate: float = None, + substitute_rate: float = None, + MSA_log_path: str = None, + log_clinvar: bool = False, + log_dir: str = None, + **kwargs): + """ + Args: + foldseek_path: Foldseek binary file path + + plddt_threshold: The threshold for plddt to determine whether a structure token should be masked + + mask_rate: If not None, the model will randomly mask structure tokens with this rate + + substitute_rate: If not None, the model will randomly substitute structure tokens with this rate + + MSA_log_path: If not None, the model will load MSA log from this path (follow Tranception paper) + + log_clinvar: If True, the model will log the predicted evolutionary indices for ClinVar variants + + log_dir: If log_clinvar is True, the model will save the predicted evolutionary indices for ClinVar variants + + **kwargs: Other arguments for SaprotBaseModel + """ + self.foldseek_path = foldseek_path + self.plddt_threshold = plddt_threshold + self.mask_rate = mask_rate + self.substitute_rate = substitute_rate + + self.MSA_log_path = MSA_log_path + self.MSA_info_dict = {} + if MSA_log_path: + with open(MSA_log_path, "r") as r: + for line in r: + data = json.loads(line) + data["MSA_log_prior"] = torch.tensor(data["MSA_log_prior"]) + self.MSA_info_dict[data["DMS_id"]] = data + + self.log_clinvar = log_clinvar + self.log_dir = log_dir + if log_clinvar: + self.mut_info_list = [] + + super().__init__(task="lm", **kwargs) + + def initialize_metrics(self, stage): + return {f"{stage}_spearman": torchmetrics.SpearmanCorrCoef()} + + def get_struc_seq(self, structure_content, structure_type, plddt): + structure_type = "cif" if structure_type == "mmcif" else structure_type + + # Sample a random rank to avoid file conflict + rank = random.randint(0, 1000000) + + tmp_pdb_path = f"EsmFoldseekMutationModel_{self.global_rank}_{rank}.{structure_type}" + tmp_save_path = f"EsmFoldseekMutationModel_{self.global_rank}_{rank}.tsv" + + # Save structure content to temporary file + with open(tmp_pdb_path, "w") as w: + w.write(structure_content) + + # Get foldseek structural sequecne + cmd = f"{self.foldseek_path} structureto3didescriptor -v 0 --threads 1 {tmp_pdb_path} {tmp_save_path}" + os.system(cmd) + + with open(tmp_save_path, "r") as r: + line = r.readline() + struc_seq = line.split("\t")[2] + + if plddt is not None: + plddts = np.array(plddt) + + # Mask regions with plddt < threshold + indices = np.where(plddts < self.plddt_threshold)[0] + np_seq = np.array(list(struc_seq)) + np_seq[indices] = "#" + struc_seq = "".join(np_seq) + + if self.mask_rate is not None: + # Mask random structure tokens + indices = np.random.choice(len(struc_seq), int(len(struc_seq) * self.mask_rate), replace=False) + np_seq = np.array(list(struc_seq)) + np_seq[indices] = "#" + struc_seq = "".join(np_seq) + + if self.substitute_rate is not None: + # Substitute random structure tokens + indices = np.random.choice(len(struc_seq), int(len(struc_seq) * self.substitute_rate), replace=False) + np_seq = np.array(list(struc_seq)) + np_seq[indices] = np.random.choice(list(foldseek_struc_vocab), len(indices)) + struc_seq = "".join(np_seq) + + os.remove(tmp_pdb_path) + os.remove(tmp_save_path) + os.remove(tmp_save_path + ".dbtype") + return struc_seq + + def forward(self, wild_type, seqs, mut_info, structure_content, structure_type, plddt): + device = self.device + + if getattr(self, "struc_seq", None) is None: + self.struc_seq = self.get_struc_seq(structure_content, structure_type, plddt) + + ins_seqs = [] + ori_seqs = [] + mut_data = [] + + # The running bottleneck is two forward passes of the model to deal with insertion + # Therefore we only forward pass the model twice for sequences with insertion + ins_dict = {} + + for i, (seq, info) in enumerate(zip(seqs, mut_info)): + # We adopt the same strategy for esm2 model as in esm2 inverse folding paper + ori_seq = [a+b.lower() for a, b in zip(wild_type, self.struc_seq)] + ins_seq = copy.deepcopy(ori_seq) + tmp_data = [] + ins_num = 0 + + # To indicate whether there is insertion in the sequence + flag = False + + for single in info.split(":"): + # Mask the amino acid where the mutation happens + # -1 is added because the index starts from 1 and we need to convert it to 0 + if single[0] in aa_set: + ori_aa, pos, mut_aa = single[0], int(single[1:-1]), single[-1] + + ori_seq[pos-ins_num-1] = "#" + ori_seq[pos-ins_num-1][-1] + ins_seq[pos-1] = "#" + ins_seq[pos-1][-1] + # ori_seq[pos - ins_num - 1] = self.tokenizer.mask_token + # ins_seq[pos - 1] = self.tokenizer.mask_token + + tmp_data.append((ori_aa, pos-ins_num, mut_aa, pos)) + + # For insertion + else: + ins_dict[i] = len(ins_dict) + flag = True + + ins_num += 1 + ins_pos = int(single[:-1]) + ins_seq = ins_seq[:ins_pos-1] + ["##"] + ins_seq[ins_pos-1:] + # ins_seq = ins_seq[:ins_pos-1] + [self.tokenizer.mask_token] + ins_seq[ins_pos-1:] + + if flag: + ins_seqs.append(" ".join(ins_seq)) + + ori_seqs.append(" ".join(ori_seq)) + mut_data.append(tmp_data) + + if len(ins_seqs) > 0: + ins_inputs = self.tokenizer.batch_encode_plus(ins_seqs, return_tensors="pt", padding=True) + ins_inputs = {k: v.to(device) for k, v in ins_inputs.items()} + ins_outputs = self.model(**ins_inputs) + ins_probs = ins_outputs['logits'].softmax(dim=-1) + + ori_inputs = self.tokenizer.batch_encode_plus(ori_seqs, return_tensors="pt", padding=True) + ori_inputs = {k: v.to(device) for k, v in ori_inputs.items()} + ori_outputs = self.model(**ori_inputs) + ori_probs = ori_outputs['logits'].softmax(dim=-1) + + if self.MSA_log_path is not None: + aa2id = {"A": 5, "C": 6, "D": 7, "E": 8, "F": 9, "G": 10, "H": 11, "I": 12, "K": 13, "L": 14, "M": 15, + "N": 16, "P": 17, "Q": 18, "R": 19, "S": 20, "T": 21, "V": 22, "W": 23, "Y": 24} + DMS_id = os.path.basename(self.trainer.datamodule.test_lmdb) + MSA_info = self.MSA_info_dict[DMS_id] + MSA_log_prior = MSA_info["MSA_log_prior"].to(device) + st, ed = MSA_info["MSA_start"], MSA_info["MSA_end"] + + preds = [] + for i, data_list in enumerate(mut_data): + pred = 0 + for data in data_list: + ori_aa, ori_pos, mut_aa, ins_pos = data + + ori_st = self.tokenizer.get_vocab()[ori_aa + foldseek_struc_vocab[0]] + mut_st = self.tokenizer.get_vocab()[mut_aa + foldseek_struc_vocab[0]] + + ori_prob = ori_probs[i, ori_pos, ori_st: ori_st + len(foldseek_struc_vocab)].sum() + # ori_sturc_aa = ori_aa + self.struc_seq[ori_pos-1].lower() + # ori_struc_id = self.tokenizer.get_vocab()[ori_sturc_aa] + # ori_prob = ori_probs[i, ori_pos, ori_struc_id] + + if i in ins_dict: + mut_prob = ins_probs[ins_dict[i], ins_pos, mut_st: mut_st + len(foldseek_struc_vocab)].sum() + # mut_prob = ins_probs[ins_dict[i], ins_pos, mut_st: mut_st + len(foldseek_struc_vocab)].max() + else: + mut_prob = ori_probs[i, ori_pos, mut_st: mut_st + len(foldseek_struc_vocab)].sum() + # mut_prob = ori_probs[i, ins_pos, mut_st: mut_st + len(foldseek_struc_vocab)].max() + # mut_struc_aa = mut_aa + self.struc_seq[ori_pos-1].lower() + # mut_struc_id = self.tokenizer.get_vocab()[mut_struc_aa] + # mut_prob = ori_probs[i, ori_pos, mut_struc_id] + + # print(ori_prob, mut_prob) + # struc_logits = [] + # ori_idx, mut_idx = None, None + # for aa in aa_list: + # struct_aa = aa + self.struc_seq[ori_pos - 1].lower() + # aa_logits = ori_outputs['logits'][i, ori_pos, self.tokenizer.get_vocab()[struct_aa]] + # struc_logits.append(aa_logits) + # + # if aa == ori_aa: + # ori_idx = len(struc_logits) - 1 + # + # if aa == mut_aa: + # mut_idx = len(struc_logits) - 1 + # + # struc_probs = torch.softmax(torch.tensor(struc_logits), dim=-1) + # ori_prob = struc_probs[ori_idx] + # mut_prob = struc_probs[mut_idx] + + # Add MSA info if available + if self.MSA_log_path is not None and st <= ori_pos -1 < ed: + ori_msa_prob = MSA_log_prior[ori_pos - 1 - st, aa2id[ori_aa]] + mut_msa_prob = MSA_log_prior[ori_pos - 1 - st, aa2id[mut_aa]] + pred += 0.4 * torch.log(mut_prob / ori_prob) + 0.6 * (mut_msa_prob - ori_msa_prob) + + # compute zero-shot score + else: + pred += torch.log(mut_prob / ori_prob) + # ori_prob = ori_probs[i, ori_pos, ori_st: ori_st + len(foldseek_struc_vocab)] + # mut_prob = ori_probs[i, ori_pos, mut_st: mut_st + len(foldseek_struc_vocab)] + # pred += torch.log(mut_prob / ori_prob).mean() + + preds.append(pred) + + if self.log_clinvar: + self.mut_info_list.append((mut_info, -torch.tensor(preds))) + + return torch.tensor(preds).to(ori_probs) + + def loss_func(self, stage, outputs, labels): + fitness = labels['labels'] + + # Update metrics + for metric in self.metrics[stage].values(): + metric.update(outputs.detach().float(), fitness.float()) + + def test_epoch_end(self, outputs): + spearman = self.test_spearman.compute() + self.struc_seq = None + self.reset_metrics("test") + self.log("spearman", spearman) + + if self.log_clinvar: + # Get dataset name + name = os.path.basename(self.trainer.datamodule.test_lmdb) + log_path = f"{self.log_dir}/{name}.csv" + with open(log_path, "w") as w: + w.write("protein_name,mutations,evol_indices\n") + + for mut_info, preds in self.mut_info_list: + for mut, pred in zip(mut_info, preds): + w.write(f"{name},{mut},{pred}\n") + + self.mut_info_list = [] + + def predict_mut(self, seq: str, mut_info: str) -> float: + """ + Predict the mutational effect of a given mutation + Args: + seq: The wild type sequence + + mut_info: The mutation information in the format of "A123B", where A is the original amino acid, 123 is the + position and B is the mutated amino acid. If multiple mutations are provided, they should be + separated by colon, e.g. "A123B:C124D". + + Returns: + The predicted mutational effect + """ + tokens = self.tokenizer.tokenize(seq) + for single in mut_info.split(":"): + pos = int(single[1:-1]) + tokens[pos - 1] = "#" + tokens[pos - 1][-1] + + mask_seq = " ".join(tokens) + inputs = self.tokenizer(mask_seq, return_tensors="pt") + inputs = {k: v.to(self.device) for k, v in inputs.items()} + + with torch.no_grad(): + outputs = self.model(**inputs) + logits = outputs.logits + probs = logits.softmax(dim=-1) + + score = 0 + for single in mut_info.split(":"): + ori_aa, pos, mut_aa = single[0], int(single[1:-1]), single[-1] + ori_st = self.tokenizer.get_vocab()[ori_aa + foldseek_struc_vocab[0]] + mut_st = self.tokenizer.get_vocab()[mut_aa + foldseek_struc_vocab[0]] + + ori_prob = probs[0, pos, ori_st: ori_st + len(foldseek_struc_vocab)].sum() + mut_prob = probs[0, pos, mut_st: mut_st + len(foldseek_struc_vocab)].sum() + + score += torch.log(mut_prob / ori_prob) + + return score.item() + + def predict_pos_mut(self, seq: str, pos: int) -> dict: + """ + Predict the mutational effect of mutations at a given position + Args: + seq: The wild type sequence + + pos: The position of the mutation + + Returns: + The predicted mutational effect + """ + tokens = self.tokenizer.tokenize(seq) + ori_aa = tokens[pos - 1][0] + tokens[pos - 1] = "#" + tokens[pos - 1][-1] + + mask_seq = " ".join(tokens) + inputs = self.tokenizer(mask_seq, return_tensors="pt") + inputs = {k: v.to(self.device) for k, v in inputs.items()} + + with torch.no_grad(): + outputs = self.model(**inputs) + logits = outputs.logits + probs = logits.softmax(dim=-1)[0, pos] + + scores = {} + ori_st = self.tokenizer.get_vocab()[ori_aa + foldseek_struc_vocab[0]] + for mut_aa in aa_list: + mut_st = self.tokenizer.get_vocab()[mut_aa + foldseek_struc_vocab[0]] + + ori_prob = probs[ori_st: ori_st + len(foldseek_struc_vocab)].sum() + mut_prob = probs[mut_st: mut_st + len(foldseek_struc_vocab)].sum() + + score = torch.log(mut_prob / ori_prob) + scores[f"{ori_aa}{pos}{mut_aa}"] = score.item() + + return scores + + def predict_pos_prob(self, seq: str, pos: int) -> dict: + """ + Predict the probability of all amino acids at a given position + Args: + seq: The wild type sequence + + pos: The position of the mutation + + Returns: + The predicted probability of all amino acids + """ + tokens = self.tokenizer.tokenize(seq) + tokens[pos - 1] = "#" + tokens[pos - 1][-1] + + mask_seq = " ".join(tokens) + inputs = self.tokenizer(mask_seq, return_tensors="pt") + inputs = {k: v.to(self.device) for k, v in inputs.items()} + + with torch.no_grad(): + outputs = self.model(**inputs) + logits = outputs.logits + probs = logits.softmax(dim=-1)[0, pos] + + scores = {} + for aa in aa_list: + st = self.tokenizer.get_vocab()[aa + foldseek_struc_vocab[0]] + prob = probs[st: st + len(foldseek_struc_vocab)].sum() + + scores[aa] = prob.item() + + return scores \ No newline at end of file diff --git a/model/saprot/saprot_if_model.py b/model/saprot/saprot_if_model.py new file mode 100644 index 0000000000000000000000000000000000000000..599519c7f6628023231bf8768d18aab2edfac7dd --- /dev/null +++ b/model/saprot/saprot_if_model.py @@ -0,0 +1,130 @@ +import torch +import torch.distributed as dist +import torchmetrics + +from torch.nn.functional import cross_entropy + +from ..model_interface import register_model +from .base import SaprotBaseModel + + +@register_model +class SaProtIFModel(SaprotBaseModel): + """ + SaProt inverse folding model. + """ + def __init__(self, **kwargs): + super().__init__(task='lm', **kwargs) + + def initialize_metrics(self, stage): + return {f"{stage}_acc": torchmetrics.Accuracy(ignore_index=-1)} + + def forward(self, inputs, coords=None): + if coords is not None: + inputs = self.add_bias_feature(inputs, coords) + + outputs = self.model(**inputs) + return outputs + + def loss_func(self, stage, outputs, labels): + logits = outputs['logits'] + # merge the first and second dimension of logits + logits = logits.view(-1, logits.size(-1)) + + # flatten labels + labels = labels['labels'].flatten().to(logits.device) + + loss = cross_entropy(logits, labels, ignore_index=-1) + getattr(self, f"{stage}_acc").update(logits.detach(), labels) + + if stage == 'train': + log_dict = self.get_log_dict("train") + log_dict["train_loss"] = loss + self.log_info(log_dict) + self.reset_metrics("train") + + return loss + + def on_train_epoch_end(self): + super().on_train_epoch_end() + + # Re-sample the subset of the training data + if getattr(self.trainer.datamodule.train_dataset, "num_per_cluster", None) is not None: + self.trainer.datamodule.train_dataset.sample_subset() + + def on_test_epoch_end(self): + log_dict = self.get_log_dict("test") + log_dict["test_loss"] = torch.cat(self.all_gather(self.test_outputs), dim=-1).mean() + + if dist.get_rank() == 0: + print(log_dict) + self.log_info(log_dict) + + self.reset_metrics("test") + + def on_validation_epoch_end(self): + log_dict = self.get_log_dict("valid") + log_dict["valid_loss"] = torch.cat(self.all_gather(self.valid_outputs), dim=-1).mean() + + if dist.get_rank() == 0: + print(log_dict) + self.log_info(log_dict) + self.reset_metrics("valid") + + valid_acc = log_dict["valid_acc"] + self.check_save_condition(valid_acc, mode="max") + + def predict(self, aa_seq: str, struc_seq: str, method: str = "argmax", num_samples: int = 1) -> str: + """ + Predict all masked amino acids in the sequence. + Args: + aa_seq: Amino acid sequence (could be all masked or partially masked). + + struc_seq: Foldseek sequence. + + method: Prediction method. It could be either "argmax" or "multinomial". If "argmax", the most probable + amino acid will be selected. If "multinomial", the amino acid will be sampled from the multinomial + distribution. + + num_samples: Number of predicted sequences. Only works when method is "multinomial". + + Returns: + Predicted residue sequence. + """ + assert len(aa_seq) == len(struc_seq), "The length of the amino acid sequence and the foldseek sequence must be the same." + assert method in ["argmax", "multinomial"], "The prediction method must be either 'argmax' or 'multinomial'." + if method == "argmax": + assert num_samples == 1, "The sample number must be 1 when the prediction method is 'argmax'." + + sa_seq = "".join(f"{aa}{struc}" for aa, struc in zip(aa_seq, struc_seq)) + + # Record the index of masked amino acids + mask_indices = [i for i, aa in enumerate(aa_seq) if aa == '#'] + + with torch.no_grad(): + inputs = self.tokenizer(sa_seq, return_tensors='pt') + inputs = {k: v.to(self.device) for k, v in inputs.items()} + + outputs = self.model(**inputs) + logits = outputs.logits[0, 1: -1] + probs = torch.softmax(logits, dim=-1) + + # Predict amino acids + if method == "argmax": + batch_preds = probs.argmax(dim=-1).unsqueeze(0) + else: + batch_preds = torch.multinomial(probs, num_samples, replacement=True).permute(1, 0) + + pred_aa_seqs = [] + for preds in batch_preds: + masked_preds = preds[mask_indices] + pred_tokens = self.tokenizer.convert_ids_to_tokens(masked_preds) + + tokens = list(aa_seq) + for i, pred_token in zip(mask_indices, pred_tokens): + tokens[i] = pred_token[0] + + pred_aa_seq = "".join(tokens) + pred_aa_seqs.append(pred_aa_seq) + + return pred_aa_seqs diff --git a/model/saprot/saprot_lm_model.py b/model/saprot/saprot_lm_model.py new file mode 100644 index 0000000000000000000000000000000000000000..386fb1ad6f558917850d506d8d41b81dcc2f5fde --- /dev/null +++ b/model/saprot/saprot_lm_model.py @@ -0,0 +1,74 @@ +import torch +import os +import torchmetrics + +from torch.nn.functional import cross_entropy +from ..model_interface import register_model +from .base import SaprotBaseModel + + +@register_model +class SaprotLMModel(SaprotBaseModel): + def __init__(self, **kwargs): + super().__init__(task='lm', **kwargs) + + def initialize_metrics(self, stage): + return {f"{stage}_acc": torchmetrics.Accuracy(ignore_index=-1)} + + def forward(self, inputs, coords=None): + if coords is not None: + inputs = self.add_bias_feature(inputs, coords) + + outputs = self.model(**inputs) + + # Get hidden representations + if "output_hidden_states" in inputs and inputs["output_hidden_states"]: + input_ids = inputs["input_ids"] + ends = (input_ids == 2).int() + indices = ends.argmax(dim=-1) + repr_list = [] + hidden_states = outputs["hidden_states"][-1] + for i, idx in enumerate(indices): + repr = hidden_states[i][1:idx].mean(dim=0) + repr_list.append(repr) + + reprs = torch.stack(repr_list, dim=0) + outputs["hidden_states"] = reprs + + return outputs + + def loss_func(self, stage, outputs, labels): + logits = outputs['logits'] + # merge the first and second dimension of logits + logits = logits.view(-1, logits.size(-1)) + + # flatten labels + labels = labels['labels'].flatten().to(logits.device) + + loss = cross_entropy(logits, labels, ignore_index=-1) + getattr(self, f"{stage}_acc").update(logits.detach(), labels) + + if stage == 'train': + log_dict = self.get_log_dict("train") + log_dict["train_loss"] = loss + self.log_info(log_dict) + self.reset_metrics("train") + + return loss + + def test_epoch_end(self, outputs): + log_dict = self.get_log_dict("test") + log_dict["test_loss"] = torch.cat(self.all_gather(outputs), dim=-1).mean() + + print(log_dict) + self.log_info(log_dict) + + self.reset_metrics("test") + + def validation_epoch_end(self, outputs): + log_dict = self.get_log_dict("valid") + log_dict["valid_loss"] = torch.cat(self.all_gather(outputs), dim=-1).mean() + + self.log_info(log_dict) + self.reset_metrics("valid") + self.check_save_condition(log_dict["valid_loss"], mode="min") diff --git a/model/saprot/saprot_ppi_model.py b/model/saprot/saprot_ppi_model.py new file mode 100644 index 0000000000000000000000000000000000000000..78d39fa3644c53b961c38db817060a106d5f5d65 --- /dev/null +++ b/model/saprot/saprot_ppi_model.py @@ -0,0 +1,78 @@ +import torchmetrics +import torch + +from torch.nn import Linear, ReLU +from torch.nn.functional import cross_entropy +from ..model_interface import register_model +from .base import SaprotBaseModel + + +@register_model +class SaprotPPIModel(SaprotBaseModel): + def __init__(self, **kwargs): + """ + Args: + **kwargs: other arguments for SaprotBaseModel + """ + super().__init__(task="base", **kwargs) + + def initialize_model(self): + super().initialize_model() + + hidden_size = self.model.config.hidden_size * 2 + classifier = torch.nn.Sequential( + Linear(hidden_size, hidden_size), + ReLU(), + Linear(hidden_size, 2) + ) + + setattr(self.model, "classifier", classifier) + + def initialize_metrics(self, stage): + return {f"{stage}_acc": torchmetrics.Accuracy()} + + def forward(self, inputs_1, inputs_2): + if self.freeze_backbone: + hidden_1 = torch.stack(self.get_hidden_states(inputs_1, reduction="mean")) + hidden_2 = torch.stack(self.get_hidden_states(inputs_2, reduction="mean")) + else: + hidden_1 = self.model.esm(**inputs_1)[0][:, 0, :] + hidden_2 = self.model.esm(**inputs_2)[0][:, 0, :] + + hidden_concat = torch.cat([hidden_1, hidden_2], dim=-1) + return self.model.classifier(hidden_concat) + + def loss_func(self, stage, logits, labels): + label = labels['labels'] + loss = cross_entropy(logits, label) + + # Update metrics + for metric in self.metrics[stage].values(): + metric.update(logits.detach(), label) + + if stage == "train": + log_dict = self.get_log_dict("train") + log_dict["train_loss"] = loss + self.log_info(log_dict) + + # Reset train metrics + self.reset_metrics("train") + + return loss + + def test_epoch_end(self, outputs): + log_dict = self.get_log_dict("test") + log_dict["test_loss"] = torch.cat(self.all_gather(outputs), dim=-1).mean() + + print(log_dict) + self.log_info(log_dict) + + self.reset_metrics("test") + + def validation_epoch_end(self, outputs): + log_dict = self.get_log_dict("valid") + log_dict["valid_loss"] = torch.cat(self.all_gather(outputs), dim=-1).mean() + + self.log_info(log_dict) + self.reset_metrics("valid") + self.check_save_condition(log_dict["valid_acc"], mode="max") \ No newline at end of file diff --git a/model/saprot/saprot_regression_model.py b/model/saprot/saprot_regression_model.py new file mode 100644 index 0000000000000000000000000000000000000000..03bed68b426191c2f8e25b47009db5f46251160b --- /dev/null +++ b/model/saprot/saprot_regression_model.py @@ -0,0 +1,95 @@ +import torch.distributed as dist +import torchmetrics +import torch + +from ..model_interface import register_model +from .base import SaprotBaseModel + + +@register_model +class SaprotRegressionModel(SaprotBaseModel): + def __init__(self, test_result_path: str = None, **kwargs): + """ + Args: + test_result_path: path to save test result + **kwargs: other arguments for SaprotBaseModel + """ + self.test_result_path = test_result_path + super().__init__(task="regression", **kwargs) + + def initialize_metrics(self, stage): + return {f"{stage}_loss": torchmetrics.MeanSquaredError(), + f"{stage}_spearman": torchmetrics.SpearmanCorrCoef(), + f"{stage}_R2": torchmetrics.R2Score(), + f"{stage}_pearson": torchmetrics.PearsonCorrCoef()} + + def forward(self, inputs, structure_info=None): + if structure_info: + # To be implemented + raise NotImplementedError + + # If backbone is frozen, the embedding will be the average of all residues + if self.freeze_backbone: + repr = torch.stack(self.get_hidden_states(inputs, reduction="mean")) + x = self.model.classifier.dropout(repr) + x = self.model.classifier.dense(x) + x = torch.tanh(x) + x = self.model.classifier.dropout(x) + logits = self.model.classifier.out_proj(x).squeeze(dim=-1) + + else: + logits = self.model(**inputs).logits.squeeze(dim=-1) + + return logits + + def loss_func(self, stage, outputs, labels): + fitness = labels['labels'].to(outputs) + loss = torch.nn.functional.mse_loss(outputs, fitness) + + # Update metrics + for metric in self.metrics[stage].values(): + # Training is on half precision, but metrics expect float to compute correctly. + metric.update(outputs.detach().float(), fitness.float()) + + if stage == "train": + # Skip calculating metrics if the batch size is 1 + if fitness.shape[0] > 1: + log_dict = self.get_log_dict("train") + self.log_info(log_dict) + + # Reset train metrics + self.reset_metrics("train") + + return loss + + def test_epoch_end(self, outputs): + if self.test_result_path is not None: + from torchmetrics.utilities.distributed import gather_all_tensors + + preds = self.test_spearman.preds + preds[-1] = preds[-1].unsqueeze(dim=0) if preds[-1].shape == () else preds[-1] + preds = torch.cat(gather_all_tensors(torch.cat(preds, dim=0))) + + targets = self.test_spearman.target + targets[-1] = targets[-1].unsqueeze(dim=0) if targets[-1].shape == () else targets[-1] + targets = torch.cat(gather_all_tensors(torch.cat(targets, dim=0))) + + if dist.get_rank() == 0: + with open(self.test_result_path, 'w') as w: + w.write("pred\ttarget\n") + for pred, target in zip(preds, targets): + w.write(f"{pred.item()}\t{target.item()}\n") + + log_dict = self.get_log_dict("test") + + print(log_dict) + self.log_info(log_dict) + self.reset_metrics("test") + + def validation_epoch_end(self, outputs): + log_dict = self.get_log_dict("valid") + + self.log_info(log_dict) + self.reset_metrics("valid") + self.check_save_condition(log_dict["valid_loss"], mode="min") + \ No newline at end of file diff --git a/requirements.txt b/requirements.txt new file mode 100644 index 0000000000000000000000000000000000000000..9ef9a01f9ad58df48953714ebcb68cf1430b1b41 --- /dev/null +++ b/requirements.txt @@ -0,0 +1,16 @@ +torch==1.13.1 +torchvision==0.14.1 +torchaudio==0.13.1 +pytorch-lightning==1.8.3 +wandb==0.12.10 +transformers==4.28.0 +easydict==1.10 +biopython==1.81 +scipy==1.14.1 +peft==0.10.0 +lmdb==1.4.1 +torchmetrics==0.9.3 +pandas==2.1.1 +fair-esm==2.0.0 +numpy==1.25.2 +protobuf<4,>=3.20.0 \ No newline at end of file diff --git a/scripts/LMDB/README.md b/scripts/LMDB/README.md new file mode 100644 index 0000000000000000000000000000000000000000..343df6deb6eab6aa4368e02ee2c2f91b4e9c1c3c --- /dev/null +++ b/scripts/LMDB/README.md @@ -0,0 +1 @@ +# Place the datasets here \ No newline at end of file diff --git a/scripts/__init__.py b/scripts/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..8b137891791fe96927ad78e64b0aad7bded08bdc --- /dev/null +++ b/scripts/__init__.py @@ -0,0 +1 @@ + diff --git a/scripts/bin/README.md b/scripts/bin/README.md new file mode 100644 index 0000000000000000000000000000000000000000..c3c27f2396abb09084e3bbd387c130b60db31643 --- /dev/null +++ b/scripts/bin/README.md @@ -0,0 +1 @@ +# Place the foldseek binary file here \ No newline at end of file diff --git a/scripts/compute_clinvar_auc.py b/scripts/compute_clinvar_auc.py new file mode 100644 index 0000000000000000000000000000000000000000..62179e5172de59f99f97c0f8618c118351f7fbe2 --- /dev/null +++ b/scripts/compute_clinvar_auc.py @@ -0,0 +1,57 @@ +import os +import argparse +import pandas as pd +import yaml + +from glob import glob +from sklearn import metrics +from easydict import EasyDict + + +def get_args(): + parser = argparse.ArgumentParser() + parser.add_argument('-c', '--config', help="running configurations", type=str, required=True) + return parser.parse_args() + + +def main(args): + with open(args.config, 'r', encoding='utf-8') as r: + config = EasyDict(yaml.safe_load(r)) + + output_dir = "output/ClinVar" + # file_name = "esm2_t33_650M_UR50D_foldseek_plddt70_iter2900448_mask70" + + label_name = "ClinVar_labels.csv" + label_path = os.path.join(output_dir, label_name) + + list_variables_to_keep = ["protein_name", "mutations", "evol_indices"] + all_evol_indices = pd.concat( + [ + pd.read_csv(path, low_memory=False)[list_variables_to_keep] + for path in glob(f"{config.model.kwargs.log_dir}/*.csv") + ], + ignore_index=True, + ) + all_evol_indices = all_evol_indices.drop_duplicates() + + labels_dataset = pd.read_csv(label_path, low_memory=False) + all_evol_indices_with_labels = pd.merge( + all_evol_indices, + labels_dataset[["protein_name", "mutations", "ClinVar_labels"]], + how="right", + on=["protein_name", "mutations"], + ) + + all_evol_indices_with_labels = all_evol_indices_with_labels[ + all_evol_indices_with_labels.ClinVar_labels != 0.5 + ] + + fpr, tpr, threshold = metrics.roc_curve( + all_evol_indices_with_labels["ClinVar_labels"], all_evol_indices_with_labels["evol_indices"] + ) + roc_auc = metrics.auc(fpr, tpr) + print(roc_auc) + + +if __name__ == '__main__': + main(get_args()) \ No newline at end of file diff --git a/scripts/dataset/README.md b/scripts/dataset/README.md new file mode 100644 index 0000000000000000000000000000000000000000..8b85adcd4b3f395242238232136fa6f715bd30c6 --- /dev/null +++ b/scripts/dataset/README.md @@ -0,0 +1,9 @@ +# Introduction +## lmdb_dataset.py +The `lmdb_dataset.py` file contains the abstract class for all datasets. + +## data_interface.py +The `data_interface.py` file is used to dynamically load a dataset. + +## saprot +The `saprot` folder contains various implementations for loading datasets for SaProt model and ESM models. diff --git a/scripts/dataset/__init__.py b/scripts/dataset/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..8b137891791fe96927ad78e64b0aad7bded08bdc --- /dev/null +++ b/scripts/dataset/__init__.py @@ -0,0 +1 @@ + diff --git a/scripts/dataset/data_interface.py b/scripts/dataset/data_interface.py new file mode 100644 index 0000000000000000000000000000000000000000..c0bbd91af4de987d87030579e6f3f71a01930ad0 --- /dev/null +++ b/scripts/dataset/data_interface.py @@ -0,0 +1,102 @@ +import yaml + + +# # register all available datasets through *_dataset.py files +# def construct_db(): +# dataset_dir = os.path.dirname(__file__) +# +# # lists all dataset files +# dataset_list = [] +# for root, _, names in os.walk(dataset_dir): +# for name in names: +# if name.endswith('_dataset.py'): +# sub_dirs = root.replace(dataset_dir, '').split(os.sep) +# dataset_list.append((sub_dirs, name[:-3])) +# +# # load dataset_config.yaml, controlling which dataset to load +# dataset_config = yaml.safe_load(open(f"{dataset_dir}/dataset_config.yaml", "r")) +# +# # register dataset +# if dataset_config["verbose"]: +# print("*" * 30 + f" Loading dataset " + "*" * 30) +# +# for sub_dirs, name in dataset_list: +# if name in dataset_config["datasets"]: +# if len(sub_dirs) > 1: +# cmd = f"from {'.'.join(sub_dirs)} import {name}" +# else: +# cmd = f"from . import {name}" +# +# exec(cmd) +# +# if dataset_config["verbose"]: +# info = f"Loaded dataset: {name}" +# print(f"\033[32m{info}\033[0m") +# else: +# if dataset_config["verbose"]: +# info = f"Skipped dataset: {name}" +# print(f"\033[31m{info}\033[0m") +# +# if dataset_config["verbose"]: +# print("*" * 75) +# +# +# # register function as a wrapper for all dataset +# def register_dataset(cls): +# dataset_dict[cls.__name__] = cls +# return cls +# +# +# dataset_dict = {} +# construct_db() +# +# +# class DataInterface: +# @classmethod +# def get_available_datasets(cls): +# return dataset_dict.keys() +# +# @classmethod +# def init_dataset(cls, dataset: str, **kwargs): +# """ +# +# Args: +# dataset : Class name of dataset you want to use. Must be in dataset_dict.keys() +# **kwargs : Kwargs for datasdet initialization +# +# Returns: Corresponding model +# +# """ +# assert dataset in dataset_dict.keys(), f"class {dataset} doesn't exist!" +# return dataset_dict[dataset](**kwargs) + + +######################################################################## +# Version 2 # +######################################################################## +# register function as a wrapper for all models +def register_dataset(cls): + global now_cls + now_cls = cls + return cls + + +now_cls = None + + +class DataInterface: + @classmethod + def init_dataset(cls, dataset_py_path: str, **kwargs): + """ + + Args: + dataset_py_path: Path to dataset file + **kwargs: Kwargs for model initialization + + Returns: Corresponding model + """ + sub_dirs = dataset_py_path.replace("\\", "/").split("/") + cmd = f"from {'.' + '.'.join(sub_dirs[:-1])} import {sub_dirs[-1]}" + exec(cmd) + + return now_cls(**kwargs) diff --git a/scripts/dataset/lmdb_dataset.py b/scripts/dataset/lmdb_dataset.py new file mode 100644 index 0000000000000000000000000000000000000000..590d54b9fa5ba6c9d13165af95cd58bace35f59f --- /dev/null +++ b/scripts/dataset/lmdb_dataset.py @@ -0,0 +1,102 @@ +import abc +import torch +import lmdb +import pytorch_lightning as pl +import copy + +from torch.utils.data import DataLoader +from tqdm import tqdm + + +_10TB = 10995116277760 + + +class LMDBDataset(pl.LightningDataModule): + """ + Abstract class from which other datasets inherit. We use LMDB database for all subclasses. + """ + def __init__(self, + train_lmdb: str = None, + valid_lmdb: str = None, + test_lmdb: str = None, + dataloader_kwargs: dict = None): + """ + Args: + train_lmdb: path to train lmdb + valid_lmdb: path to valid lmdb + test_lmdb: path to test lmdb + dataloader_kwargs: kwargs for dataloader + """ + super().__init__() + self.train_lmdb = train_lmdb + self.valid_lmdb = valid_lmdb + self.test_lmdb = test_lmdb + self.dataloader_kwargs = dataloader_kwargs if dataloader_kwargs is not None else {} + + self.env = None + self.operator = None + + def is_initialized(self): + return self.env is not None + + def _init_lmdb(self, path): + if self.env is not None: + self._close_lmdb() + + # open lmdb + self.env = lmdb.open(path, lock=False, map_size=_10TB) + self.operator = self.env.begin() + + def _close_lmdb(self): + if self.env is not None: + self.env.close() + self.env = None + self.operator = None + + def _cursor(self): + return self.operator.cursor() + + def _get(self, key: str or int): + value = self.operator.get(str(key).encode()) + + if value is not None: + value = value.decode() + + return value + + def _dataloader(self, stage): + self.dataloader_kwargs["shuffle"] = True if stage == "train" else False + lmdb_path = getattr(self, f"{stage}_lmdb") + dataset = copy.copy(self) + dataset._init_lmdb(lmdb_path) + setattr(dataset, "stage", stage) + + return DataLoader(dataset, collate_fn=dataset.collate_fn, **self.dataloader_kwargs) + + def train_dataloader(self): + return self._dataloader("train") + + def test_dataloader(self): + return self._dataloader("test") + + def val_dataloader(self): + return self._dataloader("valid") + + @abc.abstractmethod + def __getitem__(self, index): + raise NotImplementedError + + @abc.abstractmethod + def __len__(self): + raise NotImplementedError + + @abc.abstractmethod + def collate_fn(self, batch): + """ + Datasets should implement it as the function will be set when initializing Dataloader + + Returns: + inputs: dict + labels: dict + """ + raise NotImplementedError \ No newline at end of file diff --git a/scripts/dataset/mutation_zeroshot_dataset.py b/scripts/dataset/mutation_zeroshot_dataset.py new file mode 100644 index 0000000000000000000000000000000000000000..11751ceb6f9901a6c09c329b41c9f5c91536c808 --- /dev/null +++ b/scripts/dataset/mutation_zeroshot_dataset.py @@ -0,0 +1,46 @@ +import json +import torch + +from .data_interface import register_dataset +from .lmdb_dataset import LMDBDataset + + +@register_dataset +class MutationZeroShotDataset(LMDBDataset): + """ + Dataset that deals with mutation data for zero-shot prediction + """ + + def __init__(self, **kwargs): + """ + + Args: **kwargs: other arguments for LMDBDataset + + """ + super().__init__(**kwargs) + + def __getitem__(self, index): + data = json.loads(self._get(index)) + + return data["seq"], data["mut_info"], data["fitness"] + + def __len__(self): + return int(self._get("length")) + + def collate_fn(self, batch): + seqs, mut_info, fitness = zip(*batch) + + plddt = self._get("plddt") + if plddt is not None: + plddt = json.loads(plddt) + + inputs = {"wild_type": self._get("wild_type"), + "seqs": seqs, + "mut_info": mut_info, + "structure_content": self._get("structure_content"), + "structure_type": self._get("structure_type"), + "plddt": plddt} + + labels = {"labels": torch.Tensor(fitness)} + + return inputs, labels \ No newline at end of file diff --git a/scripts/dataset/saprot/__init__.py b/scripts/dataset/saprot/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..8b137891791fe96927ad78e64b0aad7bded08bdc --- /dev/null +++ b/scripts/dataset/saprot/__init__.py @@ -0,0 +1 @@ + diff --git a/scripts/dataset/saprot/saprot_annotation_dataset.py b/scripts/dataset/saprot/saprot_annotation_dataset.py new file mode 100644 index 0000000000000000000000000000000000000000..e2479683760948c8454a053936bfa289e8b06e35 --- /dev/null +++ b/scripts/dataset/saprot/saprot_annotation_dataset.py @@ -0,0 +1,96 @@ +import pandas as pd +import json +import numpy as np + +from torch.utils.data import Subset +from transformers import EsmTokenizer +from ..lmdb_dataset import * +from ..data_interface import register_dataset + + +@register_dataset +class SaprotAnnotationDataset(LMDBDataset): + def __init__(self, + tokenizer: str, + bias_feature: bool = False, + max_length: int = 1024, + mask_struc_ratio: float = None, + plddt_threshold: float = None, + **kwargs): + """ + + Args: + tokenizer: EsmTokenizer config path + + bias_feature: If True, structure information will be used + + max_length: Max length of sequence + + mask_struc_ratio: Ratio of masked structure tokens, replace structure tokens with "#" + + plddt_threshold: If not None, mask structure tokens with pLDDT < threshold + + **kwargs: other arguments for LMDBDataset + + """ + super().__init__(**kwargs) + self.tokenizer = EsmTokenizer.from_pretrained(tokenizer) + self.bias_feature = bias_feature + self.max_length = max_length + self.mask_struc_ratio = mask_struc_ratio + self.plddt_threshold = plddt_threshold + + def __getitem__(self, index): + data = json.loads(self._get(index)) + seq = data['seq'] + + # Mask structure tokens + if self.mask_struc_ratio is not None: + tokens = self.tokenizer.tokenize(seq) + mask_candi = [i for i, t in enumerate(tokens) if t[-1] != "#"] + + # Randomly select tokens to mask + mask_num = int(len(mask_candi) * self.mask_struc_ratio) + mask_idx = np.random.choice(mask_candi, mask_num, replace=False) + for i in mask_idx: + tokens[i] = tokens[i][:-1] + "#" + + seq = "".join(tokens) + + # Mask structure tokens with pLDDT < threshold + if self.plddt_threshold is not None: + plddt = data["plddt"] + tokens = self.tokenizer.tokenize(seq) + seq = "" + for token, score in zip(tokens, plddt): + if score < self.plddt_threshold: + seq += token[:-1] + "#" + else: + seq += token + + tokens = self.tokenizer.tokenize(seq)[:self.max_length] + seq = " ".join(tokens) + + coords = data['coords'][:self.max_length] if self.bias_feature else None + + label = data['label'] + if isinstance(label, str): + label = json.loads(label) + + return seq, label, coords + + def collate_fn(self, batch): + seqs, labels, coords = zip(*batch) + + model_inputs = self.tokenizer.batch_encode_plus(seqs, return_tensors='pt', padding=True) + inputs = {"inputs": model_inputs} + # print(self.tokenizer.convert_ids_to_tokens(inputs['inputs']['input_ids'][0])) + if self.bias_feature: + inputs['structure_info'] = (coords,) + + labels = {"labels": torch.tensor(labels, dtype=torch.long)} + + return inputs, labels + + def __len__(self): + return int(self._get('length')) diff --git a/scripts/dataset/saprot/saprot_classification_dataset.py b/scripts/dataset/saprot/saprot_classification_dataset.py new file mode 100644 index 0000000000000000000000000000000000000000..a1aa50124ee731d3ced13a35bf294c107a0238db --- /dev/null +++ b/scripts/dataset/saprot/saprot_classification_dataset.py @@ -0,0 +1,99 @@ +import torch +import json +import random + +from ..data_interface import register_dataset +from transformers import EsmTokenizer +from ..lmdb_dataset import * + + +@register_dataset +class SaprotClassificationDataset(LMDBDataset): + def __init__(self, + tokenizer: str, + use_bias_feature: bool = False, + max_length: int = 1024, + preset_label: int = None, + mask_struc_ratio: float = None, + mask_seed: int = 20000812, + plddt_threshold: float = None, + **kwargs): + """ + Args: + tokenizer: Path to tokenizer + use_bias_feature: If True, structure information will be used + max_length: Max length of sequence + preset_label: If not None, all labels will be set to this value + mask_struc_ratio: Ratio of masked structure tokens, replace structure tokens with "#" + mask_seed: Seed for mask_struc_ratio + plddt_threshold: If not None, mask structure tokens with pLDDT < threshold + **kwargs: + """ + super().__init__(**kwargs) + self.tokenizer = EsmTokenizer.from_pretrained(tokenizer) + self.max_length = max_length + self.use_bias_feature = use_bias_feature + self.preset_label = preset_label + self.mask_struc_ratio = mask_struc_ratio + self.mask_seed = mask_seed + self.plddt_threshold = plddt_threshold + + def __getitem__(self, index): + entry = json.loads(self._get(index)) + seq = entry['seq'] + + # Mask structure tokens + if self.mask_struc_ratio is not None: + tokens = self.tokenizer.tokenize(seq) + mask_candi = [i for i, t in enumerate(tokens) if t[-1] != "#"] + + # Randomly shuffle the mask candidates and set seed to ensure mask is consistent + random.seed(self.mask_seed) + random.shuffle(mask_candi) + + # Mask first n structure tokens + mask_num = int(len(mask_candi) * self.mask_struc_ratio) + for i in range(mask_num): + idx = mask_candi[i] + tokens[idx] = tokens[idx][:-1] + "#" + + seq = "".join(tokens) + + # Mask structure tokens with pLDDT < threshold + if self.plddt_threshold is not None: + plddt = entry["plddt"] + tokens = self.tokenizer.tokenize(seq) + seq = "" + for token, score in zip(tokens, plddt): + if score < self.plddt_threshold: + seq += token[:-1] + "#" + else: + seq += token + + tokens = self.tokenizer.tokenize(seq)[:self.max_length] + seq = " ".join(tokens) + + if self.use_bias_feature: + coords = {k: v[:self.max_length] for k, v in entry['coords'].items()} + else: + coords = None + + label = entry["label"] if self.preset_label is None else self.preset_label + + return seq, label, coords + + def __len__(self): + return int(self._get("length")) + + def collate_fn(self, batch): + seqs, label_ids, coords = tuple(zip(*batch)) + + label_ids = torch.tensor(label_ids, dtype=torch.long) + labels = {"labels": label_ids} + + encoder_info = self.tokenizer.batch_encode_plus(seqs, return_tensors='pt', padding=True) + inputs = {"inputs": encoder_info} + if self.use_bias_feature: + inputs["coords"] = coords + + return inputs, labels \ No newline at end of file diff --git a/scripts/dataset/saprot/saprot_contact_dataset.py b/scripts/dataset/saprot/saprot_contact_dataset.py new file mode 100644 index 0000000000000000000000000000000000000000..7301caf9ae0eb326b8aefdf73d5ab4fe03df4f26 --- /dev/null +++ b/scripts/dataset/saprot/saprot_contact_dataset.py @@ -0,0 +1,80 @@ +import torch +import json +import random +import numpy as np + +from ..data_interface import register_dataset +from transformers import EsmTokenizer +from ..lmdb_dataset import * +from scipy.spatial.distance import pdist, squareform + + +def pad_sequences(sequences, constant_value=0, dtype=None) -> np.ndarray: + batch_size = len(sequences) + shape = [batch_size] + np.max([seq.shape for seq in sequences], 0).tolist() + + if dtype is None: + dtype = sequences[0].dtype + + if isinstance(sequences[0], np.ndarray): + array = np.full(shape, constant_value, dtype=dtype) + elif isinstance(sequences[0], torch.Tensor): + device = sequences[0].device + array = torch.full(shape, constant_value, dtype=dtype, device=device) + + for arr, seq in zip(array, sequences): + arrslice = tuple(slice(dim) for dim in seq.shape) + arr[arrslice] = seq + + return array + + + +@register_dataset +class SaprotContactDataset(LMDBDataset): + def __init__(self, + tokenizer: str, + max_length: int = 1024, + **kwargs): + """ + Args: + tokenizer: Path to tokenizer + max_length: Max length of sequence + **kwargs: + """ + super().__init__(**kwargs) + self.tokenizer = EsmTokenizer.from_pretrained(tokenizer) + self.max_length = max_length + + def __getitem__(self, index): + entry = json.loads(self._get(index)) + + seq = entry['seq'] + tokens = self.tokenizer.tokenize(seq)[:self.max_length] + seq = " ".join(tokens) + + valid_mask = np.array(entry['valid_mask'])[:self.max_length] + coords = np.array(entry['tertiary'])[:self.max_length] + contact_map = np.less(squareform(pdist(coords)), 8.0).astype(np.int64) + + y_inds, x_inds = np.indices(contact_map.shape) + invalid_mask = ~(valid_mask[:, None] & valid_mask[None, :]) + invalid_mask |= np.abs(y_inds - x_inds) < 6 + contact_map[invalid_mask] = -1 + + return seq, contact_map, len(contact_map) + + def __len__(self): + return int(self._get("length")) + + def collate_fn(self, batch): + seqs, contact_maps, lengths = tuple(zip(*batch)) + + encoder_info = self.tokenizer.batch_encode_plus(seqs, return_tensors='pt', padding=True) + inputs = {"inputs": encoder_info} + + contact_maps = pad_sequences(contact_maps, -1) + targets = torch.tensor(contact_maps, dtype=torch.long) + labels = {"targets": targets, "lengths": lengths} + + return inputs, labels \ No newline at end of file diff --git a/scripts/dataset/saprot/saprot_foldseek_dataset.py b/scripts/dataset/saprot/saprot_foldseek_dataset.py new file mode 100644 index 0000000000000000000000000000000000000000..add537916692c3ae4b917f18d8f3e801677af371 --- /dev/null +++ b/scripts/dataset/saprot/saprot_foldseek_dataset.py @@ -0,0 +1,111 @@ +import json +import random +import numpy as np + +from transformers import EsmTokenizer +from ..data_interface import register_dataset +from ..lmdb_dataset import * + + +def pad_sequences(sequences, constant_value=0, dtype=None) -> np.ndarray: + batch_size = len(sequences) + shape = [batch_size] + np.max([seq.shape for seq in sequences], 0).tolist() + + if dtype is None: + dtype = sequences[0].dtype + + if isinstance(sequences[0], np.ndarray): + array = np.full(shape, constant_value, dtype=dtype) + elif isinstance(sequences[0], torch.Tensor): + device = sequences[0].device + array = torch.full(shape, constant_value, dtype=dtype, device=device) + + for arr, seq in zip(array, sequences): + arrslice = tuple(slice(dim) for dim in seq.shape) + arr[arrslice] = seq + + return array + + +@register_dataset +class SaprotFoldseekDataset(LMDBDataset): + """ + Dataset of Mask Token Reconstruction with Structure information + """ + + def __init__(self, + tokenizer: str, + max_length: int = 1024, + mask_ratio: float = 0.15, + **kwargs): + """ + + Args: + tokenizer: EsmTokenizer config path + max_length: max length of sequence + mask_ratio: ratio of masked tokens + **kwargs: other arguments for LMDBDataset + """ + super().__init__(**kwargs) + self.tokenizer = EsmTokenizer.from_pretrained(tokenizer) + self.aa = [k for k in self.tokenizer.get_vocab().keys()] + + self.max_length = max_length + self.mask_ratio = mask_ratio + + def __len__(self): + return int(self._get("length")) + + def __getitem__(self, index): + entry = json.loads(self._get(index)) + seq = entry['seq'] + + # mask sequence for training + tokens = self.tokenizer.tokenize(seq)[:self.max_length] + + while True: + masked_tokens, labels = self._apply_bert_mask(tokens) + masked_seq = " ".join(masked_tokens) + + # Check if there is at least one masked token + if (labels != -1).sum().item() != 0: + break + + return masked_seq, labels + + def _apply_bert_mask(self, tokens): + masked_tokens = copy.copy(tokens) + labels = torch.full((len(tokens) + 2,), -1, dtype=torch.long) + for i in range(len(tokens)): + token = tokens[i] + + prob = random.random() + if prob < self.mask_ratio: + prob /= self.mask_ratio + labels[i + 1] = self.tokenizer.convert_tokens_to_ids(token) + + if prob < 0.8: + # 80% mask combined token + token = "#" + token[-1] + # token = self.tokenizer.mask_token + elif prob < 0.9: + # 10% chance to change to random token + token = random.choice(self.aa) + else: + # 10% chance to keep current token + pass + + masked_tokens[i] = token + + return masked_tokens, labels + + def collate_fn(self, batch): + seqs, label_ids = tuple(zip(*batch)) + + label_ids = pad_sequences(label_ids, -1) + labels = {"labels": label_ids} + + encoder_info = self.tokenizer.batch_encode_plus(seqs, return_tensors='pt', padding=True) + inputs = {"inputs": encoder_info} + + return inputs, labels \ No newline at end of file diff --git a/scripts/dataset/saprot/saprot_lm_dataset.py b/scripts/dataset/saprot/saprot_lm_dataset.py new file mode 100644 index 0000000000000000000000000000000000000000..90a69c2fb7dd721ff3e7c79b2c546fb3beec27f8 --- /dev/null +++ b/scripts/dataset/saprot/saprot_lm_dataset.py @@ -0,0 +1,202 @@ +import json +import random +import copy +import math +import os +import numpy as np + + +from torch.utils.data import Subset +from transformers import EsmTokenizer +from ..data_interface import register_dataset +from ..lmdb_dataset import * + + +def pad_sequences(sequences, constant_value=0, dtype=None) -> np.ndarray: + batch_size = len(sequences) + shape = [batch_size] + np.max([seq.shape for seq in sequences], 0).tolist() + + if dtype is None: + dtype = sequences[0].dtype + + if isinstance(sequences[0], np.ndarray): + array = np.full(shape, constant_value, dtype=dtype) + elif isinstance(sequences[0], torch.Tensor): + device = sequences[0].device + array = torch.full(shape, constant_value, dtype=dtype, device=device) + + for arr, seq in zip(array, sequences): + arrslice = tuple(slice(dim) for dim in seq.shape) + arr[arrslice] = seq + + return array + + +@register_dataset +class SaprotLMDataset(LMDBDataset): + """ + Dataset of Mask Token Reconstruction with Structure information + """ + + def __init__(self, + tokenizer: str, + max_length: int = 512, + use_bias_feature: bool = False, + mask_ratio: float = 0.15, + **kwargs): + """ + + Args: + tokenizer: EsmTokenizer config path + max_length: max length of sequence + use_bias_feature: whether to use structure information + mask_ratio: ratio of masked tokens + **kwargs: other arguments for LMDBDataset + """ + super().__init__(**kwargs) + self.tokenizer = EsmTokenizer.from_pretrained(tokenizer) + self.aa = [k for k in self.tokenizer.get_vocab().keys()] + + self.max_length = max_length + self.use_bias_feature = use_bias_feature + self.mask_ratio = mask_ratio + + def __len__(self): + return int(self._get("length")) + + def __getitem__(self, index): + entry = json.loads(self._get(index)) + seq = entry['seq'][:self.max_length] + + # mask sequence for training + ids = self.tokenizer.encode(seq, add_special_tokens=False) + tokens = self.tokenizer.convert_ids_to_tokens(ids) + masked_tokens, labels = self._apply_bert_mask(tokens) + masked_seq = " ".join(masked_tokens) + + if self.use_bias_feature: + coords = {k: v[:self.max_length] for k, v in entry['coords'].items()} + # coords = {} + # mask = (labels != -1)[1: -1] + # + # for k, v in entry["coords"].items(): + # coord = torch.tensor(v, dtype=torch.float32) + # mean = torch.zeros_like(coord) + # std = torch.full_like(coord, self.noise) + # + # # Add noise on masked amino acids + # coord[mask] += torch.normal(mean, std)[mask] + # coords[k] = coord.numpy().tolist() + + # # Get mask indices + # # Get distance map of CA + # CA = torch.tensor(coords['CA']) + # dist = torch.cdist(CA, CA) + # nearest = torch.argsort(dist, dim=-1) + # + # # Add indices of amino acids that are nearest to masked tokens to the mask list + # mask = [] + # for idx in (labels[1:-1] != -1).nonzero(): + # mask += [(idx.item(), pos.item()) for pos in nearest[idx, :self.mask_structure_num].squeeze(dim=0)] + + else: + coords = None + + return masked_seq, labels, coords + + def _apply_bert_mask(self, tokens): + masked_tokens = copy.copy(tokens) + labels = torch.full((len(tokens)+2,), -1, dtype=torch.long) + for i in range(len(tokens)): + token = tokens[i] + + prob = random.random() + if prob < self.mask_ratio: + prob /= self.mask_ratio + labels[i+1] = self.tokenizer.convert_tokens_to_ids(token) + + if prob < 0.8: + # 80% random change to mask token + token = self.tokenizer.mask_token + elif prob < 0.9: + # 10% chance to change to random token + token = random.choice(self.aa) + else: + # 10% chance to keep current token + pass + + masked_tokens[i] = token + + return masked_tokens, labels + + def _apply_dist_mask(self, tokens, CA: torch.Tensor, ratio=0.15): + """ + Apply mask to sequence based on distance between CA + Args: + tokens: sequence token ids [Seq_len] + CA: CA coordinates [Seq_len, 3] + ratio: ratio of masked tokens + + Returns: + masked_tokens: masked sequence tokens + labels: labels for masked tokens + + """ + + # Calculate distance matrix + CA = CA.unsqueeze(1).expand(-1, CA.size(0), -1) + dist = (CA - CA.transpose(0, 1)).norm(dim=-1) + indices = dist.argsort(dim=-1) + + # Randomly select first mask position + pos = random.choice(range(len(tokens))) + maks_set = {pos} + cnt = 1 + mut_num = int(len(tokens) * ratio) + while cnt < mut_num: + # Choose the nearest amino acid as the next mask position + for next_pos in indices[pos, 1:]: + next_pos = next_pos.item() + + if next_pos in maks_set or math.fabs(next_pos - pos) <= 6: + continue + else: + maks_set.add(next_pos) + cnt += 1 + pos = next_pos + break + + # Mask sequence and generate labels + masked_tokens = copy.copy(tokens) + labels = torch.full((len(tokens)+2,), -1, dtype=torch.long) + for i in maks_set: + token = tokens[i] + labels[i+1] = self.tokenizer.convert_tokens_to_ids(token) + prob = random.random() + if prob < 0.8: + # 80% random change to mask token + token = self.tokenizer.mask_token + elif prob < 0.9: + # 10% chance to change to random token + token = random.choice(self.aa) + else: + # 10% chance to keep current token + pass + + masked_tokens[i] = token + + return masked_tokens, labels + + def collate_fn(self, batch): + seqs, label_ids, coords = tuple(zip(*batch)) + + label_ids = pad_sequences(label_ids, -1) + labels = {"labels": label_ids} + + encoder_info = self.tokenizer.batch_encode_plus(seqs, return_tensors='pt', padding=True) + inputs = {"inputs": encoder_info} + + if self.use_bias_feature: + inputs['coords'] = coords + + return inputs, labels \ No newline at end of file diff --git a/scripts/dataset/saprot/saprot_ppi_dataset.py b/scripts/dataset/saprot/saprot_ppi_dataset.py new file mode 100644 index 0000000000000000000000000000000000000000..b6f22320d99a94ce13ed2bfa81809acb17c86bd4 --- /dev/null +++ b/scripts/dataset/saprot/saprot_ppi_dataset.py @@ -0,0 +1,76 @@ +import torch +import json + +from ..lmdb_dataset import LMDBDataset +from transformers import EsmConfig, EsmTokenizer +from ..data_interface import register_dataset + + +@register_dataset +class SaprotPPIDataset(LMDBDataset): + def __init__(self, + tokenizer: str, + max_length: int = 1024, + plddt_threshold: float = None, + **kwargs): + """ + Args: + tokenizer: Path to tokenizer + + max_length: Max length of sequence + + plddt_threshold: If not None, mask structure tokens with pLDDT < threshold + + **kwargs: + """ + super().__init__(**kwargs) + self.tokenizer = EsmTokenizer.from_pretrained(tokenizer) + self.max_length = max_length + self.plddt_threshold = plddt_threshold + + def __getitem__(self, index): + entry = json.loads(self._get(index)) + seq_1, seq_2 = entry['seq_1'], entry['seq_2'] + + # Mask structure tokens with pLDDT < threshold + if self.plddt_threshold is not None: + plddt_1, plddt_2 = entry['plddt_1'], entry['plddt_2'] + tokens = self.tokenizer.tokenize(seq_1) + seq_1 = "" + for token, score in zip(tokens, plddt_1): + if score < self.plddt_threshold: + seq_1 += token[:-1] + "#" + else: + seq_1 += token + + tokens = self.tokenizer.tokenize(seq_2) + seq_2 = "" + for token, score in zip(tokens, plddt_2): + if score < self.plddt_threshold: + seq_2 += token[:-1] + "#" + else: + seq_2 += token + + tokens = self.tokenizer.tokenize(seq_1)[:self.max_length] + seq_1 = " ".join(tokens) + + tokens = self.tokenizer.tokenize(seq_2)[:self.max_length] + seq_2 = " ".join(tokens) + + return seq_1, seq_2, int(entry["label"]) + + def __len__(self): + return int(self._get("length")) + + def collate_fn(self, batch): + seqs_1, seqs_2, label_ids = tuple(zip(*batch)) + + label_ids = torch.tensor(label_ids, dtype=torch.long) + labels = {"labels": label_ids} + + encoder_info_1 = self.tokenizer.batch_encode_plus(seqs_1, return_tensors='pt', padding=True) + encoder_info_2 = self.tokenizer.batch_encode_plus(seqs_2, return_tensors='pt', padding=True) + inputs = {"inputs_1": encoder_info_1, + "inputs_2": encoder_info_2} + + return inputs, labels \ No newline at end of file diff --git a/scripts/dataset/saprot/saprot_regression_dataset.py b/scripts/dataset/saprot/saprot_regression_dataset.py new file mode 100644 index 0000000000000000000000000000000000000000..fe06eec7399a25e96d8b877f6e5eb6d5f0da9934 --- /dev/null +++ b/scripts/dataset/saprot/saprot_regression_dataset.py @@ -0,0 +1,108 @@ +import torch +import json +import random + +from ..data_interface import register_dataset +from transformers import EsmTokenizer +from ..lmdb_dataset import * +from ..lmdb_dataset import * +from scripts.utils.others import setup_seed + + +@register_dataset +class SaprotRegressionDataset(LMDBDataset): + def __init__(self, + tokenizer: str, + max_length: int = 1024, + min_clip: [float, float] = None, + mix_max_norm: [float, float] = None, + mask_struc_ratio: float = None, + plddt_threshold: float = None, + **kwargs): + """ + + Args: + tokenizer: ESM tokenizer + + max_length: Maximum length of the sequence + + min_clip: [given_value, clip_value] + Set the fitness value to a fixed value if it is less than a given value + + mix_max_norm: [min_norm, max_norm] + Normalize the fitness value to [0, 1] by min-max normalization + + mask_struc_ratio: Ratio of masked structure tokens, replace structure tokens with "#" + + plddt_threshold: If not None, mask structure tokens with pLDDT < threshold + + **kwargs: + """ + + super().__init__(**kwargs) + self.tokenizer = EsmTokenizer.from_pretrained(tokenizer) + self.max_length = max_length + self.min_clip = min_clip + self.mix_max_norm = mix_max_norm + self.mask_struc_ratio = mask_struc_ratio + self.plddt_threshold = plddt_threshold + + def __getitem__(self, index): + entry = json.loads(self._get(index)) + seq = entry['seq'] + + # Mask structure tokens + if self.mask_struc_ratio is not None: + tokens = self.tokenizer.tokenize(seq) + mask_candi = [i for i, t in enumerate(tokens) if t[-1] != "#"] + + # Randomly shuffle the mask candidates and set seed to ensure mask is consistent + setup_seed(20000812) + random.shuffle(mask_candi) + + # Mask first n structure tokens + mask_num = int(len(mask_candi) * self.mask_struc_ratio) + for i in range(mask_num): + idx = mask_candi[i] + tokens[idx] = tokens[idx][:-1] + "#" + + seq = "".join(tokens) + + # Mask structure tokens with pLDDT < threshold + if self.plddt_threshold is not None: + plddt = entry["plddt"] + tokens = self.tokenizer.tokenize(seq) + seq = "" + for token, score in zip(tokens, plddt): + if score < self.plddt_threshold: + seq += token[:-1] + "#" + else: + seq += token + + tokens = self.tokenizer.tokenize(seq)[:self.max_length] + seq = " ".join(tokens) + + if self.min_clip is not None: + given_min, clip_value = self.min_clip + if entry['fitness'] < given_min: + entry['fitness'] = clip_value + + if self.mix_max_norm is not None: + min_norm, max_norm = self.mix_max_norm + entry['fitness'] = (entry['fitness'] - min_norm) / (max_norm - min_norm) + + label = entry['fitness'] + return seq, label + + def __len__(self): + return int(self._get("length")) + + def collate_fn(self, batch): + seqs, labels = tuple(zip(*batch)) + labels = torch.tensor(labels) + labels = {"labels": labels} + + encoder_info = self.tokenizer.batch_encode_plus(seqs, return_tensors='pt', padding=True) + inputs = {"inputs": encoder_info} + + return inputs, labels \ No newline at end of file diff --git a/scripts/dataset/saprot/saprot_seq_design_dataset.py b/scripts/dataset/saprot/saprot_seq_design_dataset.py new file mode 100644 index 0000000000000000000000000000000000000000..d7c1d240627ae6d49b3480e1c8b948fd6e6f2c05 --- /dev/null +++ b/scripts/dataset/saprot/saprot_seq_design_dataset.py @@ -0,0 +1,72 @@ +import json +import random +import copy +import math +import os + +from torch.utils.data import Subset +from transformers import EsmTokenizer +from ..data_interface import register_dataset +from ..lmdb_dataset import * +from data.data_transform import * + + +@register_dataset +class SaprotSequenceDesignDataset(LMDBDataset): + """ + Dataset of Mask Token Reconstruction with Structure information + """ + + def __init__(self, + tokenizer: str, + max_length: int = 1024, + **kwargs): + """ + + Args: + tokenizer: EsmTokenizer config path + max_length: max length of sequence + **kwargs: other arguments for LMDBDataset + """ + super().__init__(**kwargs) + self.tokenizer = EsmTokenizer.from_pretrained(tokenizer) + self.aa = [k for k in self.tokenizer.get_vocab().keys()] + + self.max_length = max_length + + def __len__(self): + return int(self._get("length")) + + def __getitem__(self, index): + entry = json.loads(self._get(index)) + seq = entry['seq'][:self.max_length] + + # mask sequence for training + ids = self.tokenizer.encode(seq, add_special_tokens=False) + tokens = self.tokenizer.convert_ids_to_tokens(ids) + masked_tokens, labels = self._apply_mask(tokens) + masked_seq = " ".join(masked_tokens) + + return masked_seq, labels + + def _apply_mask(self, tokens): + masked_tokens = copy.copy(tokens) + labels = torch.full((len(tokens) + 2,), -1, dtype=torch.long) + for i in range(len(tokens)): + token = tokens[i] + labels[i + 1] = self.tokenizer.convert_tokens_to_ids(token) + token = "#" + token[-1] + masked_tokens[i] = token + + return masked_tokens, labels + + def collate_fn(self, batch): + seqs, label_ids = tuple(zip(*batch)) + + label_ids = pad_sequences(label_ids, -1) + labels = {"labels": label_ids} + + encoder_info = self.tokenizer.batch_encode_plus(seqs, return_tensors='pt', padding=True) + inputs = {"inputs": encoder_info} + + return inputs, labels \ No newline at end of file diff --git a/scripts/environment.sh b/scripts/environment.sh new file mode 100644 index 0000000000000000000000000000000000000000..aff693e452dfb1b3bff147a4152e48e730d81436 --- /dev/null +++ b/scripts/environment.sh @@ -0,0 +1,2 @@ +pip install pip==24.0 +pip install -r requirements.txt \ No newline at end of file diff --git a/scripts/example/8ac8.cif b/scripts/example/8ac8.cif new file mode 100644 index 0000000000000000000000000000000000000000..c239edb3febf22eac2ef0a85f896cbd038bf74ca --- /dev/null +++ b/scripts/example/8ac8.cif @@ -0,0 +1,12256 @@ +data_8AC8 +# +_entry.id 8AC8 +# +_audit_conform.dict_name mmcif_pdbx.dic +_audit_conform.dict_version 5.379 +_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic +# +loop_ +_database_2.database_id +_database_2.database_code +_database_2.pdbx_database_accession +_database_2.pdbx_DOI +PDB 8AC8 pdb_00008ac8 10.2210/pdb8ac8/pdb +WWPDB D_1292124127 ? ? +# +_pdbx_database_status.status_code REL +_pdbx_database_status.status_code_sf REL +_pdbx_database_status.status_code_mr ? +_pdbx_database_status.entry_id 8AC8 +_pdbx_database_status.recvd_initial_deposition_date 2022-07-05 +_pdbx_database_status.SG_entry N +_pdbx_database_status.deposit_site PDBE +_pdbx_database_status.process_site PDBE +_pdbx_database_status.status_code_cs ? +_pdbx_database_status.status_code_nmr_data ? +_pdbx_database_status.methods_development_category ? +_pdbx_database_status.pdb_format_compatible Y +# +loop_ +_audit_author.name +_audit_author.pdbx_ordinal +_audit_author.identifier_ORCID +'Nowacka, M.' 1 0000-0003-3750-706X +'Wegrzyn, K.' 2 0000-0002-3743-8597 +'Oliwa, M.' 3 ? +'Konieczny, I.' 4 ? +# +_citation.abstract ? +_citation.abstract_id_CAS ? +_citation.book_id_ISBN ? +_citation.book_publisher ? +_citation.book_publisher_city ? +_citation.book_title ? +_citation.coordinate_linkage ? +_citation.country UK +_citation.database_id_Medline ? +_citation.details ? +_citation.id primary +_citation.journal_abbrev 'Nucleic Acids Res.' +_citation.journal_id_ASTM NARHAD +_citation.journal_id_CSD 0389 +_citation.journal_id_ISSN 1362-4962 +_citation.journal_full ? +_citation.journal_issue ? +_citation.journal_volume ? +_citation.language ? +_citation.page_first ? +_citation.page_last ? +_citation.title +'Rep protein accommodates together dsDNA and ssDNA which enables a loop-back mechanism to plasmid DNA replication initiation.' +_citation.year 2023 +_citation.database_id_CSD ? +_citation.pdbx_database_id_DOI 10.1093/nar/gkad740 +_citation.pdbx_database_id_PubMed 37713613 +_citation.pdbx_database_id_patent ? +_citation.unpublished_flag ? +# +loop_ +_citation_author.citation_id +_citation_author.name +_citation_author.ordinal +_citation_author.identifier_ORCID +primary 'Wegrzyn, K.' 1 0000-0002-3743-8597 +primary 'Oliwa, M.' 2 ? +primary 'Nowacka, M.' 3 ? +primary 'Zabrocka, E.' 4 ? +primary 'Bury, K.' 5 ? +primary 'Purzycki, P.' 6 ? +primary 'Czaplewska, P.' 7 ? +primary 'Pipka, J.' 8 ? +primary 'Giraldo, R.' 9 ? +primary 'Konieczny, I.' 10 0000-0002-1588-5601 +# +_cell.angle_alpha 90.000 +_cell.angle_alpha_esd ? +_cell.angle_beta 90.000 +_cell.angle_beta_esd ? +_cell.angle_gamma 90.000 +_cell.angle_gamma_esd ? +_cell.entry_id 8AC8 +_cell.details ? +_cell.formula_units_Z ? +_cell.length_a 47.400 +_cell.length_a_esd ? +_cell.length_b 85.310 +_cell.length_b_esd ? +_cell.length_c 146.380 +_cell.length_c_esd ? +_cell.volume 591915.928 +_cell.volume_esd ? +_cell.Z_PDB 8 +_cell.reciprocal_angle_alpha ? +_cell.reciprocal_angle_beta ? +_cell.reciprocal_angle_gamma ? +_cell.reciprocal_angle_alpha_esd ? +_cell.reciprocal_angle_beta_esd ? +_cell.reciprocal_angle_gamma_esd ? +_cell.reciprocal_length_a ? +_cell.reciprocal_length_b ? +_cell.reciprocal_length_c ? +_cell.reciprocal_length_a_esd ? +_cell.reciprocal_length_b_esd ? +_cell.reciprocal_length_c_esd ? +_cell.pdbx_unique_axis ? +_cell.pdbx_esd_method ? +# +_symmetry.entry_id 8AC8 +_symmetry.cell_setting ? +_symmetry.Int_Tables_number 18 +_symmetry.space_group_name_Hall 'P 2 2ab (z,x,y)' +_symmetry.space_group_name_H-M 'P 2 21 21' +_symmetry.pdbx_full_space_group_name_H-M ? +# +loop_ +_entity.id +_entity.type +_entity.src_method +_entity.pdbx_description +_entity.formula_weight +_entity.pdbx_number_of_molecules +_entity.pdbx_ec +_entity.pdbx_mutation +_entity.pdbx_fragment +_entity.details +1 polymer man 'Replication initiation protein' 29343.527 2 ? ? ? ? +2 polymer syn +;DNA (5'-D(*AP*TP*TP*TP*TP*TP*AP*TP*A)-3') +; +2719.820 2 ? ? ? ? +3 water nat water 18.015 327 ? ? ? ? +# +_entity_name_com.entity_id 1 +_entity_name_com.name 'Protein E,Protein rep,Protein F4' +# +loop_ +_entity_poly.entity_id +_entity_poly.type +_entity_poly.nstd_linkage +_entity_poly.nstd_monomer +_entity_poly.pdbx_seq_one_letter_code +_entity_poly.pdbx_seq_one_letter_code_can +_entity_poly.pdbx_strand_id +_entity_poly.pdbx_target_identifier +1 'polypeptide(L)' no no +;MAETAVINHKKRKNSPRIVQSNDLTEAAYSLSRDQKRMLYLFVDQIRKSDGTLQEHDGICEIHVAKYAEIFGLTSAEASK +DIRQALKSFAGKEVVFYRPEEDAGDEKGYESFPWFIKPAHSPSRGLYSVHINPYLIPFFIGLQNRFTQFRLSETKEITNP +YAMRLYESLCQYRKPDGSGIVSLKIDWIIERYQLPQSYQRMPDFRRRFLQVCVNEINSRTPMRLSYIEKKKGRQTTHIVF +SFRDITSMTTG +; +;MAETAVINHKKRKNSPRIVQSNDLTEAAYSLSRDQKRMLYLFVDQIRKSDGTLQEHDGICEIHVAKYAEIFGLTSAEASK +DIRQALKSFAGKEVVFYRPEEDAGDEKGYESFPWFIKPAHSPSRGLYSVHINPYLIPFFIGLQNRFTQFRLSETKEITNP +YAMRLYESLCQYRKPDGSGIVSLKIDWIIERYQLPQSYQRMPDFRRRFLQVCVNEINSRTPMRLSYIEKKKGRQTTHIVF +SFRDITSMTTG +; +C,A ? +2 polydeoxyribonucleotide no no '(DA)(DT)(DT)(DT)(DT)(DT)(DA)(DT)(DA)' ATTTTTATA B,D ? +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.num +_entity_poly_seq.mon_id +_entity_poly_seq.hetero +1 1 MET n +1 2 ALA n +1 3 GLU n +1 4 THR n +1 5 ALA n +1 6 VAL n +1 7 ILE n +1 8 ASN n +1 9 HIS n +1 10 LYS n +1 11 LYS n +1 12 ARG n +1 13 LYS n +1 14 ASN n +1 15 SER n +1 16 PRO n +1 17 ARG n +1 18 ILE n +1 19 VAL n +1 20 GLN n +1 21 SER n +1 22 ASN n +1 23 ASP n +1 24 LEU n +1 25 THR n +1 26 GLU n +1 27 ALA n +1 28 ALA n +1 29 TYR n +1 30 SER n +1 31 LEU n +1 32 SER n +1 33 ARG n +1 34 ASP n +1 35 GLN n +1 36 LYS n +1 37 ARG n +1 38 MET n +1 39 LEU n +1 40 TYR n +1 41 LEU n +1 42 PHE n +1 43 VAL n +1 44 ASP n +1 45 GLN n +1 46 ILE n +1 47 ARG n +1 48 LYS n +1 49 SER n +1 50 ASP n +1 51 GLY n +1 52 THR n +1 53 LEU n +1 54 GLN n +1 55 GLU n +1 56 HIS n +1 57 ASP n +1 58 GLY n +1 59 ILE n +1 60 CYS n +1 61 GLU n +1 62 ILE n +1 63 HIS n +1 64 VAL n +1 65 ALA n +1 66 LYS n +1 67 TYR n +1 68 ALA n +1 69 GLU n +1 70 ILE n +1 71 PHE n +1 72 GLY n +1 73 LEU n +1 74 THR n +1 75 SER n +1 76 ALA n +1 77 GLU n +1 78 ALA n +1 79 SER n +1 80 LYS n +1 81 ASP n +1 82 ILE n +1 83 ARG n +1 84 GLN n +1 85 ALA n +1 86 LEU n +1 87 LYS n +1 88 SER n +1 89 PHE n +1 90 ALA n +1 91 GLY n +1 92 LYS n +1 93 GLU n +1 94 VAL n +1 95 VAL n +1 96 PHE n +1 97 TYR n +1 98 ARG n +1 99 PRO n +1 100 GLU n +1 101 GLU n +1 102 ASP n +1 103 ALA n +1 104 GLY n +1 105 ASP n +1 106 GLU n +1 107 LYS n +1 108 GLY n +1 109 TYR n +1 110 GLU n +1 111 SER n +1 112 PHE n +1 113 PRO n +1 114 TRP n +1 115 PHE n +1 116 ILE n +1 117 LYS n +1 118 PRO n +1 119 ALA n +1 120 HIS n +1 121 SER n +1 122 PRO n +1 123 SER n +1 124 ARG n +1 125 GLY n +1 126 LEU n +1 127 TYR n +1 128 SER n +1 129 VAL n +1 130 HIS n +1 131 ILE n +1 132 ASN n +1 133 PRO n +1 134 TYR n +1 135 LEU n +1 136 ILE n +1 137 PRO n +1 138 PHE n +1 139 PHE n +1 140 ILE n +1 141 GLY n +1 142 LEU n +1 143 GLN n +1 144 ASN n +1 145 ARG n +1 146 PHE n +1 147 THR n +1 148 GLN n +1 149 PHE n +1 150 ARG n +1 151 LEU n +1 152 SER n +1 153 GLU n +1 154 THR n +1 155 LYS n +1 156 GLU n +1 157 ILE n +1 158 THR n +1 159 ASN n +1 160 PRO n +1 161 TYR n +1 162 ALA n +1 163 MET n +1 164 ARG n +1 165 LEU n +1 166 TYR n +1 167 GLU n +1 168 SER n +1 169 LEU n +1 170 CYS n +1 171 GLN n +1 172 TYR n +1 173 ARG n +1 174 LYS n +1 175 PRO n +1 176 ASP n +1 177 GLY n +1 178 SER n +1 179 GLY n +1 180 ILE n +1 181 VAL n +1 182 SER n +1 183 LEU n +1 184 LYS n +1 185 ILE n +1 186 ASP n +1 187 TRP n +1 188 ILE n +1 189 ILE n +1 190 GLU n +1 191 ARG n +1 192 TYR n +1 193 GLN n +1 194 LEU n +1 195 PRO n +1 196 GLN n +1 197 SER n +1 198 TYR n +1 199 GLN n +1 200 ARG n +1 201 MET n +1 202 PRO n +1 203 ASP n +1 204 PHE n +1 205 ARG n +1 206 ARG n +1 207 ARG n +1 208 PHE n +1 209 LEU n +1 210 GLN n +1 211 VAL n +1 212 CYS n +1 213 VAL n +1 214 ASN n +1 215 GLU n +1 216 ILE n +1 217 ASN n +1 218 SER n +1 219 ARG n +1 220 THR n +1 221 PRO n +1 222 MET n +1 223 ARG n +1 224 LEU n +1 225 SER n +1 226 TYR n +1 227 ILE n +1 228 GLU n +1 229 LYS n +1 230 LYS n +1 231 LYS n +1 232 GLY n +1 233 ARG n +1 234 GLN n +1 235 THR n +1 236 THR n +1 237 HIS n +1 238 ILE n +1 239 VAL n +1 240 PHE n +1 241 SER n +1 242 PHE n +1 243 ARG n +1 244 ASP n +1 245 ILE n +1 246 THR n +1 247 SER n +1 248 MET n +1 249 THR n +1 250 THR n +1 251 GLY n +2 1 DA n +2 2 DT n +2 3 DT n +2 4 DT n +2 5 DT n +2 6 DT n +2 7 DA n +2 8 DT n +2 9 DA n +# +_entity_src_gen.entity_id 1 +_entity_src_gen.pdbx_src_id 1 +_entity_src_gen.pdbx_alt_source_flag sample +_entity_src_gen.pdbx_seq_type 'Biological sequence' +_entity_src_gen.pdbx_beg_seq_num 1 +_entity_src_gen.pdbx_end_seq_num 251 +_entity_src_gen.gene_src_common_name ? +_entity_src_gen.gene_src_genus ? +_entity_src_gen.pdbx_gene_src_gene 'repE, E, rep, ECOK12F045' +_entity_src_gen.gene_src_species ? +_entity_src_gen.gene_src_strain K12 +_entity_src_gen.gene_src_tissue ? +_entity_src_gen.gene_src_tissue_fraction ? +_entity_src_gen.gene_src_details ? +_entity_src_gen.pdbx_gene_src_fragment ? +_entity_src_gen.pdbx_gene_src_scientific_name 'Escherichia coli' +_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 562 +_entity_src_gen.pdbx_gene_src_variant ? +_entity_src_gen.pdbx_gene_src_cell_line ? +_entity_src_gen.pdbx_gene_src_atcc ? +_entity_src_gen.pdbx_gene_src_organ ? +_entity_src_gen.pdbx_gene_src_organelle ? +_entity_src_gen.pdbx_gene_src_cell ? +_entity_src_gen.pdbx_gene_src_cellular_location ? +_entity_src_gen.host_org_common_name ? +_entity_src_gen.pdbx_host_org_scientific_name 'Escherichia coli' +_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 562 +_entity_src_gen.host_org_genus ? +_entity_src_gen.pdbx_host_org_gene ? +_entity_src_gen.pdbx_host_org_organ ? +_entity_src_gen.host_org_species ? +_entity_src_gen.pdbx_host_org_tissue ? +_entity_src_gen.pdbx_host_org_tissue_fraction ? +_entity_src_gen.pdbx_host_org_strain ? +_entity_src_gen.pdbx_host_org_variant ? +_entity_src_gen.pdbx_host_org_cell_line ? +_entity_src_gen.pdbx_host_org_atcc ? +_entity_src_gen.pdbx_host_org_culture_collection ? +_entity_src_gen.pdbx_host_org_cell ? +_entity_src_gen.pdbx_host_org_organelle ? +_entity_src_gen.pdbx_host_org_cellular_location ? +_entity_src_gen.pdbx_host_org_vector_type ? +_entity_src_gen.pdbx_host_org_vector ? +_entity_src_gen.host_org_details ? +_entity_src_gen.expression_system_id ? +_entity_src_gen.plasmid_name ? +_entity_src_gen.plasmid_details ? +_entity_src_gen.pdbx_description ? +# +_pdbx_entity_src_syn.entity_id 2 +_pdbx_entity_src_syn.pdbx_src_id 1 +_pdbx_entity_src_syn.pdbx_alt_source_flag sample +_pdbx_entity_src_syn.pdbx_beg_seq_num 1 +_pdbx_entity_src_syn.pdbx_end_seq_num 9 +_pdbx_entity_src_syn.organism_scientific 'synthetic construct' +_pdbx_entity_src_syn.organism_common_name ? +_pdbx_entity_src_syn.ncbi_taxonomy_id 32630 +_pdbx_entity_src_syn.details ? +# +loop_ +_struct_ref.id +_struct_ref.db_name +_struct_ref.db_code +_struct_ref.pdbx_db_accession +_struct_ref.pdbx_db_isoform +_struct_ref.entity_id +_struct_ref.pdbx_seq_one_letter_code +_struct_ref.pdbx_align_begin +1 UNP REPE1_ECOLI P03856 ? 1 +;MAETAVINHKKRKNSPRIVQSNDLTEAAYSLSRDQKRMLYLFVDQIRKSDGTLQEHDGICEIHVAKYAEIFGLTSAEASK +DIRQALKSFAGKEVVFYRPEEDAGDEKGYESFPWFIKRAHSPSRGLYSVHINPYLIPFFIGLQNRFTQFRLSETKEITNP +YAMRLYESLCQYRKPDGSGIVSLKIDWIIERYQLPQSYQRMPDFRRRFLQVCVNEINSRTPMRLSYIEKKKGRQTTHIVF +SFRDITSMTTG +; +1 +2 PDB 8AC8 8AC8 ? 2 ? 1 +# +loop_ +_struct_ref_seq.align_id +_struct_ref_seq.ref_id +_struct_ref_seq.pdbx_PDB_id_code +_struct_ref_seq.pdbx_strand_id +_struct_ref_seq.seq_align_beg +_struct_ref_seq.pdbx_seq_align_beg_ins_code +_struct_ref_seq.seq_align_end +_struct_ref_seq.pdbx_seq_align_end_ins_code +_struct_ref_seq.pdbx_db_accession +_struct_ref_seq.db_align_beg +_struct_ref_seq.pdbx_db_align_beg_ins_code +_struct_ref_seq.db_align_end +_struct_ref_seq.pdbx_db_align_end_ins_code +_struct_ref_seq.pdbx_auth_seq_align_beg +_struct_ref_seq.pdbx_auth_seq_align_end +1 1 8AC8 C 1 ? 251 ? P03856 1 ? 251 ? 1 251 +2 1 8AC8 A 1 ? 251 ? P03856 1 ? 251 ? 1 251 +3 2 8AC8 B 1 ? 9 ? 8AC8 1 ? 9 ? 1 9 +4 2 8AC8 D 1 ? 9 ? 8AC8 1 ? 9 ? 1 9 +# +loop_ +_struct_ref_seq_dif.align_id +_struct_ref_seq_dif.pdbx_pdb_id_code +_struct_ref_seq_dif.mon_id +_struct_ref_seq_dif.pdbx_pdb_strand_id +_struct_ref_seq_dif.seq_num +_struct_ref_seq_dif.pdbx_pdb_ins_code +_struct_ref_seq_dif.pdbx_seq_db_name +_struct_ref_seq_dif.pdbx_seq_db_accession_code +_struct_ref_seq_dif.db_mon_id +_struct_ref_seq_dif.pdbx_seq_db_seq_num +_struct_ref_seq_dif.details +_struct_ref_seq_dif.pdbx_auth_seq_num +_struct_ref_seq_dif.pdbx_ordinal +1 8AC8 PRO C 118 ? UNP P03856 ARG 118 conflict 118 1 +2 8AC8 PRO A 118 ? UNP P03856 ARG 118 conflict 118 2 +# +loop_ +_chem_comp.id +_chem_comp.type +_chem_comp.mon_nstd_flag +_chem_comp.name +_chem_comp.pdbx_synonyms +_chem_comp.formula +_chem_comp.formula_weight +ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093 +ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.209 +ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118 +ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103 +CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.158 +DA 'DNA linking' y "2'-DEOXYADENOSINE-5'-MONOPHOSPHATE" ? 'C10 H14 N5 O6 P' 331.222 +DT 'DNA linking' y "THYMIDINE-5'-MONOPHOSPHATE" ? 'C10 H15 N2 O8 P' 322.208 +GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144 +GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129 +GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067 +HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162 +HOH non-polymer . WATER ? 'H2 O' 18.015 +ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173 +LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173 +LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195 +MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211 +PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189 +PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130 +SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093 +THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119 +TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.225 +TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189 +VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146 +# +_exptl.absorpt_coefficient_mu ? +_exptl.absorpt_correction_T_max ? +_exptl.absorpt_correction_T_min ? +_exptl.absorpt_correction_type ? +_exptl.absorpt_process_details ? +_exptl.entry_id 8AC8 +_exptl.crystals_number 1 +_exptl.details ? +_exptl.method 'X-RAY DIFFRACTION' +_exptl.method_details ? +# +_exptl_crystal.colour ? +_exptl_crystal.density_diffrn ? +_exptl_crystal.density_Matthews 2.31 +_exptl_crystal.density_method ? +_exptl_crystal.density_percent_sol 46.70 +_exptl_crystal.description ? +_exptl_crystal.F_000 ? +_exptl_crystal.id 1 +_exptl_crystal.preparation ? +_exptl_crystal.size_max ? +_exptl_crystal.size_mid ? +_exptl_crystal.size_min ? +_exptl_crystal.size_rad ? +_exptl_crystal.colour_lustre ? +_exptl_crystal.colour_modifier ? +_exptl_crystal.colour_primary ? +_exptl_crystal.density_meas ? +_exptl_crystal.density_meas_esd ? +_exptl_crystal.density_meas_gt ? +_exptl_crystal.density_meas_lt ? +_exptl_crystal.density_meas_temp ? +_exptl_crystal.density_meas_temp_esd ? +_exptl_crystal.density_meas_temp_gt ? +_exptl_crystal.density_meas_temp_lt ? +_exptl_crystal.pdbx_crystal_image_url ? +_exptl_crystal.pdbx_crystal_image_format ? +_exptl_crystal.pdbx_mosaicity ? +_exptl_crystal.pdbx_mosaicity_esd ? +_exptl_crystal.pdbx_mosaic_method ? +_exptl_crystal.pdbx_mosaic_block_size ? +_exptl_crystal.pdbx_mosaic_block_size_esd ? +# +_exptl_crystal_grow.apparatus ? +_exptl_crystal_grow.atmosphere ? +_exptl_crystal_grow.crystal_id 1 +_exptl_crystal_grow.details ? +_exptl_crystal_grow.method 'VAPOR DIFFUSION, SITTING DROP' +_exptl_crystal_grow.method_ref ? +_exptl_crystal_grow.pH ? +_exptl_crystal_grow.pressure ? +_exptl_crystal_grow.pressure_esd ? +_exptl_crystal_grow.seeding ? +_exptl_crystal_grow.seeding_ref ? +_exptl_crystal_grow.temp 291.15 +_exptl_crystal_grow.temp_details ? +_exptl_crystal_grow.temp_esd ? +_exptl_crystal_grow.time ? +_exptl_crystal_grow.pdbx_details 'PEG 8000, ethylene glycol, HEPES, halogens' +_exptl_crystal_grow.pdbx_pH_range ? +# +_diffrn.ambient_environment ? +_diffrn.ambient_temp 100 +_diffrn.ambient_temp_details ? +_diffrn.ambient_temp_esd ? +_diffrn.crystal_id 1 +_diffrn.crystal_support ? +_diffrn.crystal_treatment ? +_diffrn.details ? +_diffrn.id 1 +_diffrn.ambient_pressure ? +_diffrn.ambient_pressure_esd ? +_diffrn.ambient_pressure_gt ? +_diffrn.ambient_pressure_lt ? +_diffrn.ambient_temp_gt ? +_diffrn.ambient_temp_lt ? +_diffrn.pdbx_serial_crystal_experiment N +# +_diffrn_detector.details ? +_diffrn_detector.detector PIXEL +_diffrn_detector.diffrn_id 1 +_diffrn_detector.type 'DECTRIS PILATUS 6M' +_diffrn_detector.area_resol_mean ? +_diffrn_detector.dtime ? +_diffrn_detector.pdbx_frames_total ? +_diffrn_detector.pdbx_collection_time_total ? +_diffrn_detector.pdbx_collection_date 2017-11-28 +_diffrn_detector.pdbx_frequency ? +# +_diffrn_radiation.collimation ? +_diffrn_radiation.diffrn_id 1 +_diffrn_radiation.filter_edge ? +_diffrn_radiation.inhomogeneity ? +_diffrn_radiation.monochromator ? +_diffrn_radiation.polarisn_norm ? +_diffrn_radiation.polarisn_ratio ? +_diffrn_radiation.probe ? +_diffrn_radiation.type ? +_diffrn_radiation.xray_symbol ? +_diffrn_radiation.wavelength_id 1 +_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M +_diffrn_radiation.pdbx_wavelength_list ? +_diffrn_radiation.pdbx_wavelength ? +_diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' +_diffrn_radiation.pdbx_analyzer ? +_diffrn_radiation.pdbx_scattering_type x-ray +# +_diffrn_radiation_wavelength.id 1 +_diffrn_radiation_wavelength.wavelength 0.979310 +_diffrn_radiation_wavelength.wt 1.0 +# +_diffrn_source.current ? +_diffrn_source.details ? +_diffrn_source.diffrn_id 1 +_diffrn_source.power ? +_diffrn_source.size ? +_diffrn_source.source SYNCHROTRON +_diffrn_source.target ? +_diffrn_source.type 'PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)' +_diffrn_source.voltage ? +_diffrn_source.take-off_angle ? +_diffrn_source.pdbx_wavelength_list 0.979310 +_diffrn_source.pdbx_wavelength ? +_diffrn_source.pdbx_synchrotron_beamline 'P13 (MX1)' +_diffrn_source.pdbx_synchrotron_site 'PETRA III, EMBL c/o DESY' +# +_reflns.B_iso_Wilson_estimate 33.07 +_reflns.entry_id 8AC8 +_reflns.data_reduction_details ? +_reflns.data_reduction_method ? +_reflns.d_resolution_high 1.60 +_reflns.d_resolution_low 36.85 +_reflns.details ? +_reflns.limit_h_max ? +_reflns.limit_h_min ? +_reflns.limit_k_max ? +_reflns.limit_k_min ? +_reflns.limit_l_max ? +_reflns.limit_l_min ? +_reflns.number_all ? +_reflns.number_obs 79263 +_reflns.observed_criterion ? +_reflns.observed_criterion_F_max ? +_reflns.observed_criterion_F_min ? +_reflns.observed_criterion_I_max ? +_reflns.observed_criterion_I_min ? +_reflns.observed_criterion_sigma_F ? +_reflns.observed_criterion_sigma_I ? +_reflns.percent_possible_obs 99.6 +_reflns.R_free_details ? +_reflns.Rmerge_F_all ? +_reflns.Rmerge_F_obs ? +_reflns.Friedel_coverage ? +_reflns.number_gt ? +_reflns.threshold_expression ? +_reflns.pdbx_redundancy 12.99 +_reflns.pdbx_Rmerge_I_obs ? +_reflns.pdbx_Rmerge_I_all ? +_reflns.pdbx_Rsym_value ? +_reflns.pdbx_netI_over_av_sigmaI ? +_reflns.pdbx_netI_over_sigmaI 17.92 +_reflns.pdbx_res_netI_over_av_sigmaI_2 ? +_reflns.pdbx_res_netI_over_sigmaI_2 ? +_reflns.pdbx_chi_squared ? +_reflns.pdbx_scaling_rejects ? +_reflns.pdbx_d_res_high_opt ? +_reflns.pdbx_d_res_low_opt ? +_reflns.pdbx_d_res_opt_method ? +_reflns.phase_calculation_details ? +_reflns.pdbx_Rrim_I_all ? +_reflns.pdbx_Rpim_I_all ? +_reflns.pdbx_d_opt ? +_reflns.pdbx_number_measured_all ? +_reflns.pdbx_diffrn_id 1 +_reflns.pdbx_ordinal 1 +_reflns.pdbx_CC_half 0.99 +_reflns.pdbx_CC_star ? +_reflns.pdbx_R_split ? +_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[1] ? +_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[2] ? +_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[3] ? +_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[1] ? +_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[2] ? +_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[3] ? +_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[1] ? +_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[2] ? +_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[3] ? +_reflns.pdbx_aniso_diffraction_limit_1 ? +_reflns.pdbx_aniso_diffraction_limit_2 ? +_reflns.pdbx_aniso_diffraction_limit_3 ? +_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[1] ? +_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[2] ? +_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[3] ? +_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[1] ? +_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[2] ? +_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[3] ? +_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[1] ? +_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[2] ? +_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[3] ? +_reflns.pdbx_aniso_B_tensor_eigenvalue_1 ? +_reflns.pdbx_aniso_B_tensor_eigenvalue_2 ? +_reflns.pdbx_aniso_B_tensor_eigenvalue_3 ? +_reflns.pdbx_orthogonalization_convention ? +_reflns.pdbx_percent_possible_ellipsoidal ? +_reflns.pdbx_percent_possible_spherical ? +_reflns.pdbx_percent_possible_ellipsoidal_anomalous ? +_reflns.pdbx_percent_possible_spherical_anomalous ? +_reflns.pdbx_redundancy_anomalous ? +_reflns.pdbx_CC_half_anomalous ? +_reflns.pdbx_absDiff_over_sigma_anomalous ? +_reflns.pdbx_percent_possible_anomalous ? +_reflns.pdbx_observed_signal_threshold ? +_reflns.pdbx_signal_type ? +_reflns.pdbx_signal_details ? +_reflns.pdbx_signal_software_id ? +_reflns.pdbx_CC_split_method ? +# +_reflns_shell.d_res_high 1.60 +_reflns_shell.d_res_low 1.69 +_reflns_shell.meanI_over_sigI_all ? +_reflns_shell.meanI_over_sigI_obs ? +_reflns_shell.number_measured_all ? +_reflns_shell.number_measured_obs ? +_reflns_shell.number_possible ? +_reflns_shell.number_unique_all ? +_reflns_shell.number_unique_obs 12422 +_reflns_shell.percent_possible_all ? +_reflns_shell.percent_possible_obs ? +_reflns_shell.Rmerge_F_all ? +_reflns_shell.Rmerge_F_obs ? +_reflns_shell.Rmerge_I_all ? +_reflns_shell.Rmerge_I_obs ? +_reflns_shell.meanI_over_sigI_gt ? +_reflns_shell.meanI_over_uI_all ? +_reflns_shell.meanI_over_uI_gt ? +_reflns_shell.number_measured_gt ? +_reflns_shell.number_unique_gt ? +_reflns_shell.percent_possible_gt ? +_reflns_shell.Rmerge_F_gt ? +_reflns_shell.Rmerge_I_gt ? +_reflns_shell.pdbx_redundancy ? +_reflns_shell.pdbx_Rsym_value ? +_reflns_shell.pdbx_chi_squared ? +_reflns_shell.pdbx_netI_over_sigmaI_all ? +_reflns_shell.pdbx_netI_over_sigmaI_obs ? +_reflns_shell.pdbx_Rrim_I_all ? +_reflns_shell.pdbx_Rpim_I_all ? +_reflns_shell.pdbx_rejects ? +_reflns_shell.pdbx_ordinal 1 +_reflns_shell.pdbx_diffrn_id 1 +_reflns_shell.pdbx_CC_half 0.431 +_reflns_shell.pdbx_CC_star ? +_reflns_shell.pdbx_R_split ? +_reflns_shell.pdbx_percent_possible_ellipsoidal ? +_reflns_shell.pdbx_percent_possible_spherical ? +_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous ? +_reflns_shell.pdbx_percent_possible_spherical_anomalous ? +_reflns_shell.pdbx_redundancy_anomalous ? +_reflns_shell.pdbx_CC_half_anomalous ? +_reflns_shell.pdbx_absDiff_over_sigma_anomalous ? +_reflns_shell.pdbx_percent_possible_anomalous ? +# +_refine.aniso_B[1][1] ? +_refine.aniso_B[1][2] ? +_refine.aniso_B[1][3] ? +_refine.aniso_B[2][2] ? +_refine.aniso_B[2][3] ? +_refine.aniso_B[3][3] ? +_refine.B_iso_max ? +_refine.B_iso_mean 42.32 +_refine.B_iso_min ? +_refine.correlation_coeff_Fo_to_Fc ? +_refine.correlation_coeff_Fo_to_Fc_free ? +_refine.details ? +_refine.diff_density_max ? +_refine.diff_density_max_esd ? +_refine.diff_density_min ? +_refine.diff_density_min_esd ? +_refine.diff_density_rms ? +_refine.diff_density_rms_esd ? +_refine.entry_id 8AC8 +_refine.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine.ls_abs_structure_details ? +_refine.ls_abs_structure_Flack ? +_refine.ls_abs_structure_Flack_esd ? +_refine.ls_abs_structure_Rogers ? +_refine.ls_abs_structure_Rogers_esd ? +_refine.ls_d_res_high 1.60 +_refine.ls_d_res_low 36.85 +_refine.ls_extinction_coef ? +_refine.ls_extinction_coef_esd ? +_refine.ls_extinction_expression ? +_refine.ls_extinction_method ? +_refine.ls_goodness_of_fit_all ? +_refine.ls_goodness_of_fit_all_esd ? +_refine.ls_goodness_of_fit_obs ? +_refine.ls_goodness_of_fit_obs_esd ? +_refine.ls_hydrogen_treatment ? +_refine.ls_matrix_type ? +_refine.ls_number_constraints ? +_refine.ls_number_parameters ? +_refine.ls_number_reflns_all ? +_refine.ls_number_reflns_obs 78598 +_refine.ls_number_reflns_R_free 1988 +_refine.ls_number_reflns_R_work 76610 +_refine.ls_number_restraints ? +_refine.ls_percent_reflns_obs 99.21 +_refine.ls_percent_reflns_R_free 2.53 +_refine.ls_R_factor_all ? +_refine.ls_R_factor_obs 0.2129 +_refine.ls_R_factor_R_free 0.2426 +_refine.ls_R_factor_R_free_error ? +_refine.ls_R_factor_R_free_error_details ? +_refine.ls_R_factor_R_work 0.2121 +_refine.ls_R_Fsqd_factor_obs ? +_refine.ls_R_I_factor_obs ? +_refine.ls_redundancy_reflns_all ? +_refine.ls_redundancy_reflns_obs ? +_refine.ls_restrained_S_all ? +_refine.ls_restrained_S_obs ? +_refine.ls_shift_over_esd_max ? +_refine.ls_shift_over_esd_mean ? +_refine.ls_structure_factor_coef ? +_refine.ls_weighting_details ? +_refine.ls_weighting_scheme ? +_refine.ls_wR_factor_all ? +_refine.ls_wR_factor_obs ? +_refine.ls_wR_factor_R_free ? +_refine.ls_wR_factor_R_work ? +_refine.occupancy_max ? +_refine.occupancy_min ? +_refine.solvent_model_details 'FLAT BULK SOLVENT MODEL' +_refine.solvent_model_param_bsol ? +_refine.solvent_model_param_ksol ? +_refine.pdbx_R_complete ? +_refine.ls_R_factor_gt ? +_refine.ls_goodness_of_fit_gt ? +_refine.ls_goodness_of_fit_ref ? +_refine.ls_shift_over_su_max ? +_refine.ls_shift_over_su_max_lt ? +_refine.ls_shift_over_su_mean ? +_refine.ls_shift_over_su_mean_lt ? +_refine.pdbx_ls_sigma_I ? +_refine.pdbx_ls_sigma_F 1.33 +_refine.pdbx_ls_sigma_Fsqd ? +_refine.pdbx_data_cutoff_high_absF ? +_refine.pdbx_data_cutoff_high_rms_absF ? +_refine.pdbx_data_cutoff_low_absF ? +_refine.pdbx_isotropic_thermal_model ? +_refine.pdbx_ls_cross_valid_method 'FREE R-VALUE' +_refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT' +_refine.pdbx_starting_model 1REP +_refine.pdbx_stereochemistry_target_values 'GeoStd + Monomer Library + CDL v1.2' +_refine.pdbx_R_Free_selection_details ? +_refine.pdbx_stereochem_target_val_spec_case ? +_refine.pdbx_overall_ESU_R ? +_refine.pdbx_overall_ESU_R_Free ? +_refine.pdbx_solvent_vdw_probe_radii 1.1100 +_refine.pdbx_solvent_ion_probe_radii ? +_refine.pdbx_solvent_shrinkage_radii 0.9000 +_refine.pdbx_real_space_R ? +_refine.pdbx_density_correlation ? +_refine.pdbx_pd_number_of_powder_patterns ? +_refine.pdbx_pd_number_of_points ? +_refine.pdbx_pd_meas_number_of_points ? +_refine.pdbx_pd_proc_ls_prof_R_factor ? +_refine.pdbx_pd_proc_ls_prof_wR_factor ? +_refine.pdbx_pd_Marquardt_correlation_coeff ? +_refine.pdbx_pd_Fsqrd_R_factor ? +_refine.pdbx_pd_ls_matrix_band_width ? +_refine.pdbx_overall_phase_error 31.0221 +_refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? +_refine.pdbx_overall_SU_R_free_Blow_DPI ? +_refine.pdbx_overall_SU_R_Blow_DPI ? +_refine.pdbx_TLS_residual_ADP_flag ? +_refine.pdbx_diffrn_id 1 +_refine.overall_SU_B ? +_refine.overall_SU_ML 0.2999 +_refine.overall_SU_R_Cruickshank_DPI ? +_refine.overall_SU_R_free ? +_refine.overall_FOM_free_R_set ? +_refine.overall_FOM_work_R_set ? +_refine.pdbx_average_fsc_overall ? +_refine.pdbx_average_fsc_work ? +_refine.pdbx_average_fsc_free ? +# +_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine_hist.cycle_id LAST +_refine_hist.details ? +_refine_hist.d_res_high 1.60 +_refine_hist.d_res_low 36.85 +_refine_hist.number_atoms_solvent 327 +_refine_hist.number_atoms_total 4175 +_refine_hist.number_reflns_all ? +_refine_hist.number_reflns_obs ? +_refine_hist.number_reflns_R_free ? +_refine_hist.number_reflns_R_work ? +_refine_hist.R_factor_all ? +_refine_hist.R_factor_obs ? +_refine_hist.R_factor_R_free ? +_refine_hist.R_factor_R_work ? +_refine_hist.pdbx_number_residues_total ? +_refine_hist.pdbx_B_iso_mean_ligand ? +_refine_hist.pdbx_B_iso_mean_solvent ? +_refine_hist.pdbx_number_atoms_protein 3514 +_refine_hist.pdbx_number_atoms_nucleic_acid 334 +_refine_hist.pdbx_number_atoms_ligand 0 +_refine_hist.pdbx_number_atoms_lipid ? +_refine_hist.pdbx_number_atoms_carb ? +_refine_hist.pdbx_pseudo_atom_details ? +# +loop_ +_refine_ls_restr.pdbx_refine_id +_refine_ls_restr.criterion +_refine_ls_restr.dev_ideal +_refine_ls_restr.dev_ideal_target +_refine_ls_restr.number +_refine_ls_restr.rejects +_refine_ls_restr.type +_refine_ls_restr.weight +_refine_ls_restr.pdbx_restraint_function +'X-RAY DIFFRACTION' ? 0.0062 ? 4124 ? f_bond_d ? ? +'X-RAY DIFFRACTION' ? 0.8277 ? 5673 ? f_angle_d ? ? +'X-RAY DIFFRACTION' ? 0.0535 ? 614 ? f_chiral_restr ? ? +'X-RAY DIFFRACTION' ? 0.0056 ? 668 ? f_plane_restr ? ? +'X-RAY DIFFRACTION' ? 28.5514 ? 701 ? f_dihedral_angle_d ? ? +# +loop_ +_refine_ls_shell.pdbx_refine_id +_refine_ls_shell.d_res_high +_refine_ls_shell.d_res_low +_refine_ls_shell.number_reflns_all +_refine_ls_shell.number_reflns_obs +_refine_ls_shell.number_reflns_R_free +_refine_ls_shell.number_reflns_R_work +_refine_ls_shell.percent_reflns_obs +_refine_ls_shell.percent_reflns_R_free +_refine_ls_shell.R_factor_all +_refine_ls_shell.R_factor_obs +_refine_ls_shell.R_factor_R_free +_refine_ls_shell.R_factor_R_free_error +_refine_ls_shell.R_factor_R_work +_refine_ls_shell.redundancy_reflns_all +_refine_ls_shell.redundancy_reflns_obs +_refine_ls_shell.wR_factor_all +_refine_ls_shell.wR_factor_obs +_refine_ls_shell.wR_factor_R_free +_refine_ls_shell.wR_factor_R_work +_refine_ls_shell.pdbx_R_complete +_refine_ls_shell.pdbx_total_number_of_bins_used +_refine_ls_shell.pdbx_phase_error +_refine_ls_shell.pdbx_fsc_work +_refine_ls_shell.pdbx_fsc_free +'X-RAY DIFFRACTION' 1.60 1.64 . . 127 4954 90.47 . . . 0.4546 . 0.4302 . . . . . . . . . . . +'X-RAY DIFFRACTION' 1.64 1.68 . . 138 5385 99.44 . . . 0.4132 . 0.3897 . . . . . . . . . . . +'X-RAY DIFFRACTION' 1.68 1.73 . . 142 5418 99.80 . . . 0.4084 . 0.3638 . . . . . . . . . . . +'X-RAY DIFFRACTION' 1.73 1.79 . . 141 5441 99.84 . . . 0.3508 . 0.3264 . . . . . . . . . . . +'X-RAY DIFFRACTION' 1.79 1.85 . . 142 5469 99.82 . . . 0.3323 . 0.2856 . . . . . . . . . . . +'X-RAY DIFFRACTION' 1.85 1.93 . . 142 5441 99.91 . . . 0.2764 . 0.2616 . . . . . . . . . . . +'X-RAY DIFFRACTION' 1.93 2.02 . . 142 5471 99.95 . . . 0.2849 . 0.2541 . . . . . . . . . . . +'X-RAY DIFFRACTION' 2.02 2.12 . . 142 5494 99.95 . . . 0.2976 . 0.2325 . . . . . . . . . . . +'X-RAY DIFFRACTION' 2.12 2.26 . . 143 5495 99.95 . . . 0.2582 . 0.2156 . . . . . . . . . . . +'X-RAY DIFFRACTION' 2.26 2.43 . . 142 5485 99.98 . . . 0.2494 . 0.2174 . . . . . . . . . . . +'X-RAY DIFFRACTION' 2.43 2.67 . . 144 5538 100.00 . . . 0.2664 . 0.2096 . . . . . . . . . . . +'X-RAY DIFFRACTION' 2.67 3.06 . . 145 5570 99.97 . . . 0.2495 . 0.2102 . . . . . . . . . . . +'X-RAY DIFFRACTION' 3.06 3.86 . . 145 5608 99.98 . . . 0.2036 . 0.1897 . . . . . . . . . . . +'X-RAY DIFFRACTION' 3.86 36.85 . . 153 5841 99.82 . . . 0.2156 . 0.1866 . . . . . . . . . . . +# +_struct.entry_id 8AC8 +_struct.title 'The nucleoprotein complex of Rep protein with DUE ssDNA' +_struct.pdbx_model_details ? +_struct.pdbx_formula_weight ? +_struct.pdbx_formula_weight_method ? +_struct.pdbx_model_type_details ? +_struct.pdbx_CASP_flag N +# +_struct_keywords.entry_id 8AC8 +_struct_keywords.text +'Replication initiation protein Nucleoprotein complex Nucleic acid binding DNA binding, DNA BINDING PROTEIN' +_struct_keywords.pdbx_keywords 'DNA BINDING PROTEIN' +# +loop_ +_struct_asym.id +_struct_asym.pdbx_blank_PDB_chainid_flag +_struct_asym.pdbx_modified +_struct_asym.entity_id +_struct_asym.details +A N N 1 ? +B N N 1 ? +C N N 2 ? +D N N 2 ? +E N N 3 ? +F N N 3 ? +G N N 3 ? +H N N 3 ? +# +loop_ +_struct_conf.conf_type_id +_struct_conf.id +_struct_conf.pdbx_PDB_helix_id +_struct_conf.beg_label_comp_id +_struct_conf.beg_label_asym_id +_struct_conf.beg_label_seq_id +_struct_conf.pdbx_beg_PDB_ins_code +_struct_conf.end_label_comp_id +_struct_conf.end_label_asym_id +_struct_conf.end_label_seq_id +_struct_conf.pdbx_end_PDB_ins_code +_struct_conf.beg_auth_comp_id +_struct_conf.beg_auth_asym_id +_struct_conf.beg_auth_seq_id +_struct_conf.end_auth_comp_id +_struct_conf.end_auth_asym_id +_struct_conf.end_auth_seq_id +_struct_conf.pdbx_PDB_helix_class +_struct_conf.details +_struct_conf.pdbx_PDB_helix_length +HELX_P HELX_P1 AA1 ASN A 22 ? GLU A 26 ? ASN C 22 GLU C 26 1 ? 5 +HELX_P HELX_P2 AA2 SER A 32 ? SER A 49 ? SER C 32 SER C 49 1 ? 18 +HELX_P HELX_P3 AA3 VAL A 64 ? GLY A 72 ? VAL C 64 GLY C 72 1 ? 9 +HELX_P HELX_P4 AA4 THR A 74 ? PHE A 89 ? THR C 74 PHE C 89 1 ? 16 +HELX_P HELX_P5 AA5 ASN A 132 ? PHE A 139 ? ASN C 132 PHE C 139 5 ? 8 +HELX_P HELX_P6 AA6 LEU A 151 ? LYS A 155 ? LEU C 151 LYS C 155 1 ? 5 +HELX_P HELX_P7 AA7 ASN A 159 ? TYR A 172 ? ASN C 159 TYR C 172 1 ? 14 +HELX_P HELX_P8 AA8 ILE A 185 ? TYR A 192 ? ILE C 185 TYR C 192 1 ? 8 +HELX_P HELX_P9 AA9 PRO A 195 ? GLN A 199 ? PRO C 195 GLN C 199 5 ? 5 +HELX_P HELX_P10 AB1 ARG A 200 ? PHE A 208 ? ARG C 200 PHE C 208 1 ? 9 +HELX_P HELX_P11 AB2 PHE A 208 ? THR A 220 ? PHE C 208 THR C 220 1 ? 13 +HELX_P HELX_P12 AB3 ASN B 22 ? GLU B 26 ? ASN A 22 GLU A 26 1 ? 5 +HELX_P HELX_P13 AB4 SER B 32 ? LYS B 48 ? SER A 32 LYS A 48 1 ? 17 +HELX_P HELX_P14 AB5 VAL B 64 ? GLY B 72 ? VAL A 64 GLY A 72 1 ? 9 +HELX_P HELX_P15 AB6 THR B 74 ? PHE B 89 ? THR A 74 PHE A 89 1 ? 16 +HELX_P HELX_P16 AB7 ASN B 132 ? PHE B 139 ? ASN A 132 PHE A 139 5 ? 8 +HELX_P HELX_P17 AB8 LEU B 151 ? LYS B 155 ? LEU A 151 LYS A 155 1 ? 5 +HELX_P HELX_P18 AB9 ASN B 159 ? TYR B 172 ? ASN A 159 TYR A 172 1 ? 14 +HELX_P HELX_P19 AC1 ILE B 185 ? TYR B 192 ? ILE A 185 TYR A 192 1 ? 8 +HELX_P HELX_P20 AC2 PRO B 195 ? GLN B 199 ? PRO A 195 GLN A 199 5 ? 5 +HELX_P HELX_P21 AC3 ARG B 200 ? PHE B 208 ? ARG A 200 PHE A 208 1 ? 9 +HELX_P HELX_P22 AC4 PHE B 208 ? THR B 220 ? PHE A 208 THR A 220 1 ? 13 +# +_struct_conf_type.id HELX_P +_struct_conf_type.criteria ? +_struct_conf_type.reference ? +# +loop_ +_struct_sheet.id +_struct_sheet.type +_struct_sheet.number_strands +_struct_sheet.details +AA1 ? 2 ? +AA2 ? 2 ? +AA3 ? 2 ? +AA4 ? 3 ? +AA5 ? 2 ? +AA6 ? 2 ? +AA7 ? 2 ? +AA8 ? 3 ? +# +loop_ +_struct_sheet_order.sheet_id +_struct_sheet_order.range_id_1 +_struct_sheet_order.range_id_2 +_struct_sheet_order.offset +_struct_sheet_order.sense +AA1 1 2 ? anti-parallel +AA2 1 2 ? anti-parallel +AA3 1 2 ? anti-parallel +AA4 1 2 ? anti-parallel +AA4 2 3 ? anti-parallel +AA5 1 2 ? anti-parallel +AA6 1 2 ? anti-parallel +AA7 1 2 ? anti-parallel +AA8 1 2 ? anti-parallel +AA8 2 3 ? anti-parallel +# +loop_ +_struct_sheet_range.sheet_id +_struct_sheet_range.id +_struct_sheet_range.beg_label_comp_id +_struct_sheet_range.beg_label_asym_id +_struct_sheet_range.beg_label_seq_id +_struct_sheet_range.pdbx_beg_PDB_ins_code +_struct_sheet_range.end_label_comp_id +_struct_sheet_range.end_label_asym_id +_struct_sheet_range.end_label_seq_id +_struct_sheet_range.pdbx_end_PDB_ins_code +_struct_sheet_range.beg_auth_comp_id +_struct_sheet_range.beg_auth_asym_id +_struct_sheet_range.beg_auth_seq_id +_struct_sheet_range.end_auth_comp_id +_struct_sheet_range.end_auth_asym_id +_struct_sheet_range.end_auth_seq_id +AA1 1 ARG A 17 ? SER A 21 ? ARG C 17 SER C 21 +AA1 2 PHE A 146 ? ARG A 150 ? PHE C 146 ARG C 150 +AA2 1 ILE A 59 ? HIS A 63 ? ILE C 59 HIS C 63 +AA2 2 LEU A 126 ? HIS A 130 ? LEU C 126 HIS C 130 +AA3 1 GLU A 93 ? PHE A 96 ? GLU C 93 PHE C 96 +AA3 2 GLU A 110 ? PRO A 113 ? GLU C 110 PRO C 113 +AA4 1 GLY A 179 ? LYS A 184 ? GLY C 179 LYS C 184 +AA4 2 GLN A 234 ? ASP A 244 ? GLN C 234 ASP C 244 +AA4 3 MET A 222 ? LYS A 231 ? MET C 222 LYS C 231 +AA5 1 ARG B 17 ? SER B 21 ? ARG A 17 SER A 21 +AA5 2 PHE B 146 ? ARG B 150 ? PHE A 146 ARG A 150 +AA6 1 ILE B 59 ? HIS B 63 ? ILE A 59 HIS A 63 +AA6 2 LEU B 126 ? HIS B 130 ? LEU A 126 HIS A 130 +AA7 1 GLU B 93 ? PHE B 96 ? GLU A 93 PHE A 96 +AA7 2 GLU B 110 ? PRO B 113 ? GLU A 110 PRO A 113 +AA8 1 GLY B 179 ? LYS B 184 ? GLY A 179 LYS A 184 +AA8 2 GLN B 234 ? ASP B 244 ? GLN A 234 ASP A 244 +AA8 3 MET B 222 ? LYS B 231 ? MET A 222 LYS A 231 +# +loop_ +_pdbx_struct_sheet_hbond.sheet_id +_pdbx_struct_sheet_hbond.range_id_1 +_pdbx_struct_sheet_hbond.range_id_2 +_pdbx_struct_sheet_hbond.range_1_label_atom_id +_pdbx_struct_sheet_hbond.range_1_label_comp_id +_pdbx_struct_sheet_hbond.range_1_label_asym_id +_pdbx_struct_sheet_hbond.range_1_label_seq_id +_pdbx_struct_sheet_hbond.range_1_PDB_ins_code +_pdbx_struct_sheet_hbond.range_1_auth_atom_id +_pdbx_struct_sheet_hbond.range_1_auth_comp_id +_pdbx_struct_sheet_hbond.range_1_auth_asym_id +_pdbx_struct_sheet_hbond.range_1_auth_seq_id +_pdbx_struct_sheet_hbond.range_2_label_atom_id +_pdbx_struct_sheet_hbond.range_2_label_comp_id +_pdbx_struct_sheet_hbond.range_2_label_asym_id +_pdbx_struct_sheet_hbond.range_2_label_seq_id +_pdbx_struct_sheet_hbond.range_2_PDB_ins_code +_pdbx_struct_sheet_hbond.range_2_auth_atom_id +_pdbx_struct_sheet_hbond.range_2_auth_comp_id +_pdbx_struct_sheet_hbond.range_2_auth_asym_id +_pdbx_struct_sheet_hbond.range_2_auth_seq_id +AA1 1 2 N GLN A 20 ? N GLN C 20 O THR A 147 ? O THR C 147 +AA2 1 2 N CYS A 60 ? N CYS C 60 O VAL A 129 ? O VAL C 129 +AA3 1 2 N PHE A 96 ? N PHE C 96 O GLU A 110 ? O GLU C 110 +AA4 1 2 N VAL A 181 ? N VAL C 181 O PHE A 240 ? O PHE C 240 +AA4 2 3 O ARG A 243 ? O ARG C 243 N ARG A 223 ? N ARG C 223 +AA5 1 2 N GLN B 20 ? N GLN A 20 O THR B 147 ? O THR A 147 +AA6 1 2 N CYS B 60 ? N CYS A 60 O VAL B 129 ? O VAL A 129 +AA7 1 2 N PHE B 96 ? N PHE A 96 O GLU B 110 ? O GLU A 110 +AA8 1 2 N VAL B 181 ? N VAL A 181 O PHE B 240 ? O PHE A 240 +AA8 2 3 O VAL B 239 ? O VAL A 239 N ILE B 227 ? N ILE A 227 +# +_atom_sites.entry_id 8AC8 +_atom_sites.Cartn_transf_matrix[1][1] ? +_atom_sites.Cartn_transf_matrix[1][2] ? +_atom_sites.Cartn_transf_matrix[1][3] ? +_atom_sites.Cartn_transf_matrix[2][1] ? +_atom_sites.Cartn_transf_matrix[2][2] ? +_atom_sites.Cartn_transf_matrix[2][3] ? +_atom_sites.Cartn_transf_matrix[3][1] ? +_atom_sites.Cartn_transf_matrix[3][2] ? +_atom_sites.Cartn_transf_matrix[3][3] ? +_atom_sites.Cartn_transf_vector[1] ? +_atom_sites.Cartn_transf_vector[2] ? +_atom_sites.Cartn_transf_vector[3] ? +_atom_sites.fract_transf_matrix[1][1] 0.021097 +_atom_sites.fract_transf_matrix[1][2] 0.000000 +_atom_sites.fract_transf_matrix[1][3] 0.000000 +_atom_sites.fract_transf_matrix[2][1] 0.000000 +_atom_sites.fract_transf_matrix[2][2] 0.011722 +_atom_sites.fract_transf_matrix[2][3] 0.000000 +_atom_sites.fract_transf_matrix[3][1] 0.000000 +_atom_sites.fract_transf_matrix[3][2] 0.000000 +_atom_sites.fract_transf_matrix[3][3] 0.006832 +_atom_sites.fract_transf_vector[1] 0.00000 +_atom_sites.fract_transf_vector[2] 0.00000 +_atom_sites.fract_transf_vector[3] 0.00000 +_atom_sites.solution_primary ? +_atom_sites.solution_secondary ? +_atom_sites.solution_hydrogens ? +_atom_sites.special_details ? +# +loop_ +_atom_type.symbol +_atom_type.scat_dispersion_real +_atom_type.scat_dispersion_imag +_atom_type.scat_Cromer_Mann_a1 +_atom_type.scat_Cromer_Mann_a2 +_atom_type.scat_Cromer_Mann_a3 +_atom_type.scat_Cromer_Mann_a4 +_atom_type.scat_Cromer_Mann_b1 +_atom_type.scat_Cromer_Mann_b2 +_atom_type.scat_Cromer_Mann_b3 +_atom_type.scat_Cromer_Mann_b4 +_atom_type.scat_Cromer_Mann_c +_atom_type.scat_source +_atom_type.scat_dispersion_source +C ? ? 3.54356 2.42580 ? ? 25.62398 1.50364 ? ? 0.0 +;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31. +; +? +N ? ? 4.01032 2.96436 ? ? 19.97189 1.75589 ? ? 0.0 +;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31. +; +? +O ? ? 4.49882 3.47563 ? ? 15.80542 1.70748 ? ? 0.0 +;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31. +; +? +P ? ? 9.51135 5.44231 ? ? 1.42069 35.72801 ? ? 0.0 +;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31. +; +? +S ? ? 9.55732 6.39887 ? ? 1.23737 29.19336 ? ? 0.0 +;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31. +; +? +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.pdbx_formal_charge +_atom_site.auth_seq_id +_atom_site.auth_comp_id +_atom_site.auth_asym_id +_atom_site.auth_atom_id +_atom_site.pdbx_PDB_model_num +ATOM 1 N N . SER A 1 15 ? 5.86836 20.56510 -28.18914 1.000 45.06000 ? 15 SER C N 1 +ATOM 2 C CA . SER A 1 15 ? 5.76031 19.55688 -27.13089 1.000 45.94623 ? 15 SER C CA 1 +ATOM 3 C C . SER A 1 15 ? 4.65460 18.54542 -27.48165 1.000 39.56197 ? 15 SER C C 1 +ATOM 4 O O . SER A 1 15 ? 3.58290 18.93573 -27.93821 1.000 46.35040 ? 15 SER C O 1 +ATOM 5 C CB . SER A 1 15 ? 5.48399 20.23346 -25.78408 1.000 50.00463 ? 15 SER C CB 1 +ATOM 6 O OG . SER A 1 15 ? 4.78611 19.38742 -24.89266 1.000 42.19895 ? 15 SER C OG 1 +ATOM 7 N N . PRO A 1 16 ? 4.92466 17.25577 -27.27272 1.000 39.03808 ? 16 PRO C N 1 +ATOM 8 C CA . PRO A 1 16 ? 4.00522 16.23256 -27.78415 1.000 35.81691 ? 16 PRO C CA 1 +ATOM 9 C C . PRO A 1 16 ? 2.65211 16.26447 -27.08961 1.000 33.57266 ? 16 PRO C C 1 +ATOM 10 O O . PRO A 1 16 ? 2.54260 16.50978 -25.88560 1.000 35.12320 ? 16 PRO C O 1 +ATOM 11 C CB . PRO A 1 16 ? 4.74109 14.90942 -27.53244 1.000 39.44799 ? 16 PRO C CB 1 +ATOM 12 C CG . PRO A 1 16 ? 5.85901 15.23499 -26.60993 1.000 43.65388 ? 16 PRO C CG 1 +ATOM 13 C CD . PRO A 1 16 ? 6.17976 16.67808 -26.76424 1.000 36.23846 ? 16 PRO C CD 1 +ATOM 14 N N . ARG A 1 17 ? 1.61083 16.03889 -27.88086 1.000 31.05354 ? 17 ARG C N 1 +ATOM 15 C CA . ARG A 1 17 ? 0.24468 15.95532 -27.37763 1.000 33.24985 ? 17 ARG C CA 1 +ATOM 16 C C . ARG A 1 17 ? -0.03744 14.51221 -26.97365 1.000 32.76717 ? 17 ARG C C 1 +ATOM 17 O O . ARG A 1 17 ? -0.05299 13.60652 -27.81832 1.000 33.66271 ? 17 ARG C O 1 +ATOM 18 C CB . ARG A 1 17 ? -0.74645 16.44699 -28.43117 1.000 36.50024 ? 17 ARG C CB 1 +ATOM 19 C CG . ARG A 1 17 ? -2.18725 16.46801 -27.94496 1.000 44.33815 ? 17 ARG C CG 1 +ATOM 20 C CD . ARG A 1 17 ? -3.17054 16.66311 -29.08979 1.000 50.97469 ? 17 ARG C CD 1 +ATOM 21 N NE . ARG A 1 17 ? -2.75402 17.71684 -30.00769 1.000 62.95897 ? 17 ARG C NE 1 +ATOM 22 C CZ . ARG A 1 17 ? -3.59904 18.44033 -30.73652 1.000 67.39937 ? 17 ARG C CZ 1 +ATOM 23 N NH1 . ARG A 1 17 ? -4.90656 18.22382 -30.64838 1.000 58.73384 ? 17 ARG C NH1 1 +ATOM 24 N NH2 . ARG A 1 17 ? -3.13827 19.38126 -31.55216 1.000 69.71192 ? 17 ARG C NH2 1 +ATOM 25 N N . ILE A 1 18 ? -0.23979 14.29709 -25.68225 1.000 30.34934 ? 18 ILE C N 1 +ATOM 26 C CA . ILE A 1 18 ? -0.66162 12.99710 -25.17147 1.000 26.07445 ? 18 ILE C CA 1 +ATOM 27 C C . ILE A 1 18 ? -2.17621 12.90425 -25.30366 1.000 30.03810 ? 18 ILE C C 1 +ATOM 28 O O . ILE A 1 18 ? -2.90909 13.79469 -24.85270 1.000 28.85748 ? 18 ILE C O 1 +ATOM 29 C CB . ILE A 1 18 ? -0.21927 12.81365 -23.70966 1.000 28.16125 ? 18 ILE C CB 1 +ATOM 30 C CG1 . ILE A 1 18 ? 1.25083 13.25101 -23.52003 1.000 31.90659 ? 18 ILE C CG1 1 +ATOM 31 C CG2 . ILE A 1 18 ? -0.50256 11.37197 -23.23729 1.000 30.47931 ? 18 ILE C CG2 1 +ATOM 32 C CD1 . ILE A 1 18 ? 2.24126 12.60728 -24.50347 1.000 36.17033 ? 18 ILE C CD1 1 +ATOM 33 N N . VAL A 1 19 ? -2.65659 11.86297 -25.97379 1.000 28.51453 ? 19 VAL C N 1 +ATOM 34 C CA . VAL A 1 19 ? -4.08343 11.68179 -26.19745 1.000 25.05741 ? 19 VAL C CA 1 +ATOM 35 C C . VAL A 1 19 ? -4.44939 10.26274 -25.79002 1.000 30.13840 ? 19 VAL C C 1 +ATOM 36 O O . VAL A 1 19 ? -3.74077 9.30812 -26.12888 1.000 31.07725 ? 19 VAL C O 1 +ATOM 37 C CB . VAL A 1 19 ? -4.47467 11.93479 -27.66780 1.000 27.76829 ? 19 VAL C CB 1 +ATOM 38 C CG1 . VAL A 1 19 ? -6.00524 11.87011 -27.84071 1.000 34.60218 ? 19 VAL C CG1 1 +ATOM 39 C CG2 . VAL A 1 19 ? -3.90408 13.26873 -28.15267 1.000 27.87597 ? 19 VAL C CG2 1 +ATOM 40 N N . GLN A 1 20 ? -5.54139 10.12333 -25.04661 1.000 27.49820 ? 20 GLN C N 1 +ATOM 41 C CA . GLN A 1 20 ? -5.92713 8.79912 -24.57324 1.000 26.71471 ? 20 GLN C CA 1 +ATOM 42 C C . GLN A 1 20 ? -7.42838 8.72595 -24.37351 1.000 26.13250 ? 20 GLN C C 1 +ATOM 43 O O . GLN A 1 20 ? -8.09479 9.72800 -24.12612 1.000 27.61865 ? 20 GLN C O 1 +ATOM 44 C CB . GLN A 1 20 ? -5.22252 8.45417 -23.26147 1.000 30.31969 ? 20 GLN C CB 1 +ATOM 45 C CG . GLN A 1 20 ? -5.61852 9.39432 -22.12429 1.000 28.63773 ? 20 GLN C CG 1 +ATOM 46 C CD . GLN A 1 20 ? -4.58904 9.39692 -21.02126 1.000 32.31281 ? 20 GLN C CD 1 +ATOM 47 O OE1 . GLN A 1 20 ? -3.43161 9.02200 -21.23789 1.000 32.28134 ? 20 GLN C OE1 1 +ATOM 48 N NE2 . GLN A 1 20 ? -5.00254 9.80412 -19.82079 1.000 31.19160 ? 20 GLN C NE2 1 +ATOM 49 N N . SER A 1 21 ? -7.96021 7.50472 -24.43960 1.000 27.18350 ? 21 SER C N 1 +ATOM 50 C CA . SER A 1 21 ? -9.38395 7.35003 -24.17561 1.000 28.44253 ? 21 SER C CA 1 +ATOM 51 C C . SER A 1 21 ? -9.70047 7.78429 -22.74794 1.000 29.81291 ? 21 SER C C 1 +ATOM 52 O O . SER A 1 21 ? -8.89217 7.58603 -21.83506 1.000 28.97866 ? 21 SER C O 1 +ATOM 53 C CB . SER A 1 21 ? -9.79058 5.87574 -24.38555 1.000 26.50719 ? 21 SER C CB 1 +ATOM 54 O OG . SER A 1 21 ? -11.08789 5.63694 -23.86125 1.000 29.18088 ? 21 SER C OG 1 +ATOM 55 N N . ASN A 1 22 ? -10.86730 8.41191 -22.56060 1.000 28.12873 ? 22 ASN C N 1 +ATOM 56 C CA . ASN A 1 22 ? -11.32117 8.70538 -21.20481 1.000 23.68041 ? 22 ASN C CA 1 +ATOM 57 C C . ASN A 1 22 ? -11.43273 7.44216 -20.36108 1.000 29.09722 ? 22 ASN C C 1 +ATOM 58 O O . ASN A 1 22 ? -11.30432 7.49977 -19.13486 1.000 25.63280 ? 22 ASN C O 1 +ATOM 59 C CB . ASN A 1 22 ? -12.66895 9.43741 -21.22394 1.000 30.27267 ? 22 ASN C CB 1 +ATOM 60 C CG . ASN A 1 22 ? -12.55787 10.83739 -21.77993 1.000 28.22917 ? 22 ASN C CG 1 +ATOM 61 O OD1 . ASN A 1 22 ? -11.45224 11.31793 -22.02484 1.000 30.83850 ? 22 ASN C OD1 1 +ATOM 62 N ND2 . ASN A 1 22 ? -13.69440 11.49609 -21.98567 1.000 29.62203 ? 22 ASN C ND2 1 +ATOM 63 N N . ASP A 1 23 ? -11.65674 6.29071 -20.99415 1.000 29.69848 ? 23 ASP C N 1 +ATOM 64 C CA . ASP A 1 23 ? -11.66966 5.05197 -20.23472 1.000 28.01134 ? 23 ASP C CA 1 +ATOM 65 C C . ASP A 1 23 ? -10.30645 4.76165 -19.62392 1.000 30.10884 ? 23 ASP C C 1 +ATOM 66 O O . ASP A 1 23 ? -10.22219 4.11539 -18.57368 1.000 28.74385 ? 23 ASP C O 1 +ATOM 67 C CB . ASP A 1 23 ? -12.11800 3.89663 -21.13418 1.000 29.42721 ? 23 ASP C CB 1 +ATOM 68 C CG . ASP A 1 23 ? -13.55201 4.04852 -21.59996 1.000 39.23584 ? 23 ASP C CG 1 +ATOM 69 O OD1 . ASP A 1 23 ? -14.32534 4.75291 -20.92368 1.000 40.10831 ? 23 ASP C OD1 1 +ATOM 70 O OD2 . ASP A 1 23 ? -13.91145 3.45073 -22.63619 1.000 42.60266 ? 23 ASP C OD2 1 +ATOM 71 N N . LEU A 1 24 ? -9.22932 5.23566 -20.24998 1.000 28.41311 ? 24 LEU C N 1 +ATOM 72 C CA . LEU A 1 24 ? -7.91203 5.07245 -19.65133 1.000 31.62595 ? 24 LEU C CA 1 +ATOM 73 C C . LEU A 1 24 ? -7.68747 6.12072 -18.56480 1.000 28.12803 ? 24 LEU C C 1 +ATOM 74 O O . LEU A 1 24 ? -7.17625 5.80220 -17.48304 1.000 27.77446 ? 24 LEU C O 1 +ATOM 75 C CB . LEU A 1 24 ? -6.83598 5.13896 -20.73549 1.000 30.48085 ? 24 LEU C CB 1 +ATOM 76 C CG . LEU A 1 24 ? -5.40921 4.66008 -20.40346 1.000 34.00786 ? 24 LEU C CG 1 +ATOM 77 C CD1 . LEU A 1 24 ? -4.59205 5.71933 -19.68123 1.000 34.33269 ? 24 LEU C CD1 1 +ATOM 78 C CD2 . LEU A 1 24 ? -5.41634 3.36152 -19.58809 1.000 34.31131 ? 24 LEU C CD2 1 +ATOM 79 N N . THR A 1 25 ? -8.09575 7.36670 -18.81379 1.000 28.25064 ? 25 THR C N 1 +ATOM 80 C CA . THR A 1 25 ? -7.95868 8.38562 -17.77259 1.000 26.90462 ? 25 THR C CA 1 +ATOM 81 C C . THR A 1 25 ? -8.64885 7.96275 -16.48090 1.000 30.92703 ? 25 THR C C 1 +ATOM 82 O O . THR A 1 25 ? -8.16205 8.27128 -15.37740 1.000 29.23617 ? 25 THR C O 1 +ATOM 83 C CB . THR A 1 25 ? -8.53758 9.70336 -18.28104 1.000 22.74898 ? 25 THR C CB 1 +ATOM 84 O OG1 . THR A 1 25 ? -7.95193 10.02690 -19.54857 1.000 27.65023 ? 25 THR C OG1 1 +ATOM 85 C CG2 . THR A 1 25 ? -8.24497 10.83433 -17.28215 1.000 28.48898 ? 25 THR C CG2 1 +ATOM 86 N N . GLU A 1 26 ? -9.76785 7.23346 -16.60255 1.000 27.98152 ? 26 GLU C N 1 +ATOM 87 C CA . GLU A 1 26 ? -10.59949 6.77704 -15.49315 1.000 24.57900 ? 26 GLU C CA 1 +ATOM 88 C C . GLU A 1 26 ? -10.25333 5.36773 -15.01358 1.000 26.42958 ? 26 GLU C C 1 +ATOM 89 O O . GLU A 1 26 ? -10.89014 4.89030 -14.07705 1.000 30.60674 ? 26 GLU C O 1 +ATOM 90 C CB . GLU A 1 26 ? -12.08238 6.80509 -15.89351 1.000 28.76472 ? 26 GLU C CB 1 +ATOM 91 C CG . GLU A 1 26 ? -12.57230 8.21437 -16.29549 1.000 26.20346 ? 26 GLU C CG 1 +ATOM 92 C CD . GLU A 1 26 ? -14.01962 8.23412 -16.75319 1.000 36.28281 ? 26 GLU C CD 1 +ATOM 93 O OE1 . GLU A 1 26 ? -14.58047 7.15481 -17.06975 1.000 35.32444 ? 26 GLU C OE1 1 +ATOM 94 O OE2 . GLU A 1 26 ? -14.60777 9.34302 -16.80837 1.000 32.20586 ? 26 GLU C OE2 1 +ATOM 95 N N . ALA A 1 27 ? -9.27648 4.71323 -15.61587 1.000 26.95291 ? 27 ALA C N 1 +ATOM 96 C CA . ALA A 1 27 ? -9.03255 3.30177 -15.31483 1.000 29.40997 ? 27 ALA C CA 1 +ATOM 97 C C . ALA A 1 27 ? -8.37165 3.14649 -13.94978 1.000 30.40782 ? 27 ALA C C 1 +ATOM 98 O O . ALA A 1 27 ? -7.72474 4.06155 -13.43231 1.000 30.80177 ? 27 ALA C O 1 +ATOM 99 C CB . ALA A 1 27 ? -8.15218 2.66894 -16.39304 1.000 30.41685 ? 27 ALA C CB 1 +ATOM 100 N N . ALA A 1 28 ? -8.52404 1.94953 -13.36950 1.000 30.39769 ? 28 ALA C N 1 +ATOM 101 C CA . ALA A 1 28 ? -7.86369 1.60953 -12.11270 1.000 29.63648 ? 28 ALA C CA 1 +ATOM 102 C C . ALA A 1 28 ? -6.47211 1.07375 -12.42481 1.000 34.00309 ? 28 ALA C C 1 +ATOM 103 O O . ALA A 1 28 ? -6.33317 -0.00129 -13.01442 1.000 30.82904 ? 28 ALA C O 1 +ATOM 104 C CB . ALA A 1 28 ? -8.67498 0.57326 -11.33590 1.000 28.81091 ? 28 ALA C CB 1 +ATOM 105 N N . TYR A 1 29 ? -5.43876 1.81926 -12.04415 1.000 29.43800 ? 29 TYR C N 1 +ATOM 106 C CA . TYR A 1 29 ? -4.07391 1.32965 -12.18292 1.000 32.86789 ? 29 TYR C CA 1 +ATOM 107 C C . TYR A 1 29 ? -3.20584 2.07185 -11.18502 1.000 34.48634 ? 29 TYR C C 1 +ATOM 108 O O . TYR A 1 29 ? -3.62901 3.05743 -10.57169 1.000 31.97771 ? 29 TYR C O 1 +ATOM 109 C CB . TYR A 1 29 ? -3.53355 1.48604 -13.61667 1.000 30.27889 ? 29 TYR C CB 1 +ATOM 110 C CG . TYR A 1 29 ? -3.37441 2.91922 -14.10855 1.000 28.38768 ? 29 TYR C CG 1 +ATOM 111 C CD1 . TYR A 1 29 ? -2.19382 3.63102 -13.89143 1.000 29.42615 ? 29 TYR C CD1 1 +ATOM 112 C CD2 . TYR A 1 29 ? -4.39522 3.55117 -14.81487 1.000 21.66777 ? 29 TYR C CD2 1 +ATOM 113 C CE1 . TYR A 1 29 ? -2.03848 4.95576 -14.34940 1.000 29.58629 ? 29 TYR C CE1 1 +ATOM 114 C CE2 . TYR A 1 29 ? -4.24682 4.89671 -15.28766 1.000 24.89971 ? 29 TYR C CE2 1 +ATOM 115 C CZ . TYR A 1 29 ? -3.06638 5.56303 -15.05313 1.000 26.88078 ? 29 TYR C CZ 1 +ATOM 116 O OH . TYR A 1 29 ? -2.91943 6.85972 -15.52490 1.000 29.29346 ? 29 TYR C OH 1 +ATOM 117 N N . SER A 1 30 ? -1.98319 1.57430 -11.02516 1.000 32.26423 ? 30 SER C N 1 +ATOM 118 C CA . SER A 1 30 ? -1.02835 2.14591 -10.07478 1.000 37.15758 ? 30 SER C CA 1 +ATOM 119 C C . SER A 1 30 ? 0.35551 2.08861 -10.71561 1.000 33.45563 ? 30 SER C C 1 +ATOM 120 O O . SER A 1 30 ? 0.98843 1.02603 -10.75007 1.000 37.41652 ? 30 SER C O 1 +ATOM 121 C CB . SER A 1 30 ? -1.06126 1.38313 -8.74686 1.000 43.92428 ? 30 SER C CB 1 +ATOM 122 O OG . SER A 1 30 ? 0.02930 1.72312 -7.91749 1.000 49.66964 ? 30 SER C OG 1 +ATOM 123 N N . LEU A 1 31 ? 0.82311 3.22608 -11.22459 1.000 34.19577 ? 31 LEU C N 1 +ATOM 124 C CA . LEU A 1 31 ? 2.15430 3.33902 -11.79988 1.000 30.79574 ? 31 LEU C CA 1 +ATOM 125 C C . LEU A 1 31 ? 2.91394 4.45224 -11.09198 1.000 29.64186 ? 31 LEU C C 1 +ATOM 126 O O . LEU A 1 31 ? 2.31350 5.40619 -10.59747 1.000 31.93325 ? 31 LEU C O 1 +ATOM 127 C CB . LEU A 1 31 ? 2.10926 3.63487 -13.31093 1.000 32.95027 ? 31 LEU C CB 1 +ATOM 128 C CG . LEU A 1 31 ? 1.48565 2.61025 -14.26950 1.000 36.46255 ? 31 LEU C CG 1 +ATOM 129 C CD1 . LEU A 1 31 ? 1.43880 3.16172 -15.68601 1.000 36.58816 ? 31 LEU C CD1 1 +ATOM 130 C CD2 . LEU A 1 31 ? 2.23605 1.29715 -14.25054 1.000 32.72846 ? 31 LEU C CD2 1 +ATOM 131 N N . SER A 1 32 ? 4.23770 4.31781 -11.03831 1.000 31.92730 ? 32 SER C N 1 +ATOM 132 C CA . SER A 1 32 ? 5.05754 5.36718 -10.44992 1.000 33.25453 ? 32 SER C CA 1 +ATOM 133 C C . SER A 1 32 ? 5.07848 6.59755 -11.35199 1.000 31.63929 ? 32 SER C C 1 +ATOM 134 O O . SER A 1 32 ? 4.63158 6.56872 -12.49896 1.000 31.54577 ? 32 SER C O 1 +ATOM 135 C CB . SER A 1 32 ? 6.48594 4.87036 -10.23008 1.000 35.28830 ? 32 SER C CB 1 +ATOM 136 O OG . SER A 1 32 ? 7.12525 4.66823 -11.47155 1.000 34.84094 ? 32 SER C OG 1 +ATOM 137 N N . ARG A 1 33 ? 5.61633 7.69729 -10.81077 1.000 30.92988 ? 33 ARG C N 1 +ATOM 138 C CA . ARG A 1 33 ? 5.82069 8.90165 -11.61698 1.000 30.12451 ? 33 ARG C CA 1 +ATOM 139 C C . ARG A 1 33 ? 6.64330 8.57601 -12.85825 1.000 31.68432 ? 33 ARG C C 1 +ATOM 140 O O . ARG A 1 33 ? 6.28734 8.96632 -13.97671 1.000 31.15490 ? 33 ARG C O 1 +ATOM 141 C CB . ARG A 1 33 ? 6.50399 9.98077 -10.77054 1.000 33.07404 ? 33 ARG C CB 1 +ATOM 142 C CG . ARG A 1 33 ? 6.50470 11.40805 -11.37296 1.000 30.92365 ? 33 ARG C CG 1 +ATOM 143 C CD . ARG A 1 33 ? 7.60590 11.61037 -12.41723 1.000 39.87247 ? 33 ARG C CD 1 +ATOM 144 N NE . ARG A 1 33 ? 8.95084 11.29179 -11.92947 1.000 40.89228 ? 33 ARG C NE 1 +ATOM 145 C CZ . ARG A 1 33 ? 9.76856 12.16708 -11.35406 1.000 38.18888 ? 33 ARG C CZ 1 +ATOM 146 N NH1 . ARG A 1 33 ? 9.39448 13.43093 -11.18924 1.000 40.71940 ? 33 ARG C NH1 1 +ATOM 147 N NH2 . ARG A 1 33 ? 10.97163 11.78187 -10.94960 1.000 45.55391 ? 33 ARG C NH2 1 +ATOM 148 N N . ASP A 1 34 ? 7.75145 7.84807 -12.67829 1.000 30.34992 ? 34 ASP C N 1 +ATOM 149 C CA . ASP A 1 34 ? 8.62076 7.53487 -13.80549 1.000 30.62931 ? 34 ASP C CA 1 +ATOM 150 C C . ASP A 1 34 ? 7.93082 6.59670 -14.78592 1.000 30.54190 ? 34 ASP C C 1 +ATOM 151 O O . ASP A 1 34 ? 8.11800 6.71604 -16.00137 1.000 29.99517 ? 34 ASP C O 1 +ATOM 152 C CB . ASP A 1 34 ? 9.93845 6.92665 -13.31057 1.000 33.14591 ? 34 ASP C CB 1 +ATOM 153 C CG . ASP A 1 34 ? 10.74975 7.89598 -12.46634 1.000 35.39371 ? 34 ASP C CG 1 +ATOM 154 O OD1 . ASP A 1 34 ? 10.47362 9.12083 -12.52442 1.000 36.54043 ? 34 ASP C OD1 1 +ATOM 155 O OD2 . ASP A 1 34 ? 11.65899 7.42631 -11.74628 1.000 37.56855 ? 34 ASP C OD2 1 +ATOM 156 N N . GLN A 1 35 ? 7.12903 5.65439 -14.27858 1.000 29.32992 ? 35 GLN C N 1 +ATOM 157 C CA . GLN A 1 35 ? 6.38554 4.78090 -15.18129 1.000 30.17541 ? 35 GLN C CA 1 +ATOM 158 C C . GLN A 1 35 ? 5.38006 5.56908 -16.01465 1.000 28.66916 ? 35 GLN C C 1 +ATOM 159 O O . GLN A 1 35 ? 5.22235 5.31055 -17.21388 1.000 30.95381 ? 35 GLN C O 1 +ATOM 160 C CB . GLN A 1 35 ? 5.69423 3.67262 -14.39029 1.000 30.01409 ? 35 GLN C CB 1 +ATOM 161 C CG . GLN A 1 35 ? 6.65657 2.57097 -13.98164 1.000 30.59158 ? 35 GLN C CG 1 +ATOM 162 C CD . GLN A 1 35 ? 6.05734 1.59100 -12.99464 1.000 35.37334 ? 35 GLN C CD 1 +ATOM 163 O OE1 . GLN A 1 35 ? 5.21389 1.95171 -12.16936 1.000 32.99500 ? 35 GLN C OE1 1 +ATOM 164 N NE2 . GLN A 1 35 ? 6.50434 0.34943 -13.06295 1.000 38.51390 ? 35 GLN C NE2 1 +ATOM 165 N N . LYS A 1 36 ? 4.72997 6.57039 -15.41665 1.000 30.63144 ? 36 LYS C N 1 +ATOM 166 C CA . LYS A 1 36 ? 3.79278 7.39175 -16.18128 1.000 27.92064 ? 36 LYS C CA 1 +ATOM 167 C C . LYS A 1 36 ? 4.52918 8.28898 -17.18043 1.000 32.17302 ? 36 LYS C C 1 +ATOM 168 O O . LYS A 1 36 ? 4.04059 8.51886 -18.29341 1.000 28.37727 ? 36 LYS C O 1 +ATOM 169 C CB . LYS A 1 36 ? 2.92468 8.22503 -15.23094 1.000 29.79085 ? 36 LYS C CB 1 +ATOM 170 C CG . LYS A 1 36 ? 1.87079 7.38215 -14.47477 1.000 31.20323 ? 36 LYS C CG 1 +ATOM 171 C CD . LYS A 1 36 ? 0.80102 8.21777 -13.78558 1.000 37.42472 ? 36 LYS C CD 1 +ATOM 172 C CE . LYS A 1 36 ? 0.13311 9.22731 -14.71077 1.000 30.46372 ? 36 LYS C CE 1 +ATOM 173 N NZ . LYS A 1 36 ? -0.60798 8.65304 -15.87510 1.000 31.28656 ? 36 LYS C NZ 1 +ATOM 174 N N . ARG A 1 37 ? 5.71268 8.78720 -16.81353 1.000 28.03183 ? 37 ARG C N 1 +ATOM 175 C CA . ARG A 1 37 ? 6.53333 9.52037 -17.78128 1.000 27.63304 ? 37 ARG C CA 1 +ATOM 176 C C . ARG A 1 37 ? 6.86037 8.64374 -18.98246 1.000 30.79284 ? 37 ARG C C 1 +ATOM 177 O O . ARG A 1 37 ? 6.78382 9.08608 -20.13417 1.000 30.60202 ? 37 ARG C O 1 +ATOM 178 C CB . ARG A 1 37 ? 7.84028 9.98916 -17.13467 1.000 29.92899 ? 37 ARG C CB 1 +ATOM 179 C CG . ARG A 1 37 ? 7.69263 11.18521 -16.21911 1.000 27.63919 ? 37 ARG C CG 1 +ATOM 180 C CD . ARG A 1 37 ? 9.07555 11.60360 -15.71184 1.000 30.33866 ? 37 ARG C CD 1 +ATOM 181 N NE . ARG A 1 37 ? 9.04705 12.95288 -15.16128 1.000 29.82691 ? 37 ARG C NE 1 +ATOM 182 C CZ . ARG A 1 37 ? 10.07968 13.56827 -14.59526 1.000 34.06835 ? 37 ARG C CZ 1 +ATOM 183 N NH1 . ARG A 1 37 ? 11.25748 12.95782 -14.48165 1.000 30.79255 ? 37 ARG C NH1 1 +ATOM 184 N NH2 . ARG A 1 37 ? 9.92597 14.81481 -14.14682 1.000 32.54441 ? 37 ARG C NH2 1 +ATOM 185 N N . MET A 1 38 ? 7.25198 7.38973 -18.73212 1.000 26.89161 ? 38 MET C N 1 +ATOM 186 C CA . MET A 1 38 ? 7.55344 6.51702 -19.85997 1.000 27.59507 ? 38 MET C CA 1 +ATOM 187 C C . MET A 1 38 ? 6.30659 6.26753 -20.69443 1.000 27.59128 ? 38 MET C C 1 +ATOM 188 O O . MET A 1 38 ? 6.36070 6.32369 -21.92964 1.000 31.24018 ? 38 MET C O 1 +ATOM 189 C CB . MET A 1 38 ? 8.16768 5.19961 -19.37741 1.000 30.77976 ? 38 MET C CB 1 +ATOM 190 C CG . MET A 1 38 ? 9.55945 5.37270 -18.75676 1.000 35.18522 ? 38 MET C CG 1 +ATOM 191 S SD . MET A 1 38 ? 10.37725 3.76707 -18.53465 1.000 39.43176 ? 38 MET C SD 1 +ATOM 192 C CE . MET A 1 38 ? 10.95682 3.45106 -20.19116 1.000 39.62603 ? 38 MET C CE 1 +ATOM 193 N N . LEU A 1 39 ? 5.16165 6.03893 -20.03558 1.000 29.40374 ? 39 LEU C N 1 +ATOM 194 C CA . LEU A 1 39 ? 3.92051 5.78285 -20.76356 1.000 31.32153 ? 39 LEU C CA 1 +ATOM 195 C C . LEU A 1 39 ? 3.55046 6.95976 -21.65793 1.000 30.34958 ? 39 LEU C C 1 +ATOM 196 O O . LEU A 1 39 ? 3.06411 6.76587 -22.77699 1.000 31.00023 ? 39 LEU C O 1 +ATOM 197 C CB . LEU A 1 39 ? 2.78380 5.46572 -19.78533 1.000 30.84766 ? 39 LEU C CB 1 +ATOM 198 C CG . LEU A 1 39 ? 1.42091 5.18847 -20.43016 1.000 33.39346 ? 39 LEU C CG 1 +ATOM 199 C CD1 . LEU A 1 39 ? 1.49744 3.97173 -21.35075 1.000 32.62963 ? 39 LEU C CD1 1 +ATOM 200 C CD2 . LEU A 1 39 ? 0.35349 5.00585 -19.37300 1.000 35.82485 ? 39 LEU C CD2 1 +ATOM 201 N N . TYR A 1 40 ? 3.77853 8.19226 -21.18913 1.000 31.33266 ? 40 TYR C N 1 +ATOM 202 C CA . TYR A 1 40 ? 3.56135 9.34045 -22.06127 1.000 30.58689 ? 40 TYR C CA 1 +ATOM 203 C C . TYR A 1 40 ? 4.34359 9.19560 -23.36226 1.000 31.33280 ? 40 TYR C C 1 +ATOM 204 O O . TYR A 1 40 ? 3.82534 9.46340 -24.45268 1.000 30.99009 ? 40 TYR C O 1 +ATOM 205 C CB . TYR A 1 40 ? 3.98638 10.63572 -21.36275 1.000 28.26723 ? 40 TYR C CB 1 +ATOM 206 C CG . TYR A 1 40 ? 3.16307 11.06905 -20.16826 1.000 33.88588 ? 40 TYR C CG 1 +ATOM 207 C CD1 . TYR A 1 40 ? 1.83430 10.67583 -20.01007 1.000 30.11385 ? 40 TYR C CD1 1 +ATOM 208 C CD2 . TYR A 1 40 ? 3.72420 11.88554 -19.19739 1.000 29.63255 ? 40 TYR C CD2 1 +ATOM 209 C CE1 . TYR A 1 40 ? 1.08749 11.08582 -18.89630 1.000 31.33071 ? 40 TYR C CE1 1 +ATOM 210 C CE2 . TYR A 1 40 ? 2.99055 12.30247 -18.08827 1.000 29.92316 ? 40 TYR C CE2 1 +ATOM 211 C CZ . TYR A 1 40 ? 1.68090 11.91073 -17.95112 1.000 30.50759 ? 40 TYR C CZ 1 +ATOM 212 O OH . TYR A 1 40 ? 0.97616 12.33051 -16.84566 1.000 30.36237 ? 40 TYR C OH 1 +ATOM 213 N N . LEU A 1 41 ? 5.61644 8.80724 -23.25955 1.000 30.03318 ? 41 LEU C N 1 +ATOM 214 C CA . LEU A 1 41 ? 6.43696 8.65859 -24.45703 1.000 30.01116 ? 41 LEU C CA 1 +ATOM 215 C C . LEU A 1 41 ? 5.95337 7.50437 -25.32788 1.000 33.04138 ? 41 LEU C C 1 +ATOM 216 O O . LEU A 1 41 ? 5.97140 7.60585 -26.56311 1.000 33.07045 ? 41 LEU C O 1 +ATOM 217 C CB . LEU A 1 41 ? 7.90109 8.45481 -24.06751 1.000 28.42817 ? 41 LEU C CB 1 +ATOM 218 C CG . LEU A 1 41 ? 8.52637 9.57774 -23.24197 1.000 31.00837 ? 41 LEU C CG 1 +ATOM 219 C CD1 . LEU A 1 41 ? 10.02793 9.32302 -23.18961 1.000 31.11781 ? 41 LEU C CD1 1 +ATOM 220 C CD2 . LEU A 1 41 ? 8.22043 10.94773 -23.84160 1.000 31.83761 ? 41 LEU C CD2 1 +ATOM 221 N N . PHE A 1 42 ? 5.53284 6.39759 -24.70753 1.000 33.34329 ? 42 PHE C N 1 +ATOM 222 C CA . PHE A 1 42 ? 4.99623 5.27617 -25.47911 1.000 34.90362 ? 42 PHE C CA 1 +ATOM 223 C C . PHE A 1 42 ? 3.75857 5.69565 -26.26091 1.000 34.57280 ? 42 PHE C C 1 +ATOM 224 O O . PHE A 1 42 ? 3.60953 5.36097 -27.44200 1.000 33.21842 ? 42 PHE C O 1 +ATOM 225 C CB . PHE A 1 42 ? 4.66098 4.09874 -24.55692 1.000 34.29813 ? 42 PHE C CB 1 +ATOM 226 C CG . PHE A 1 42 ? 5.84601 3.53980 -23.82036 1.000 38.14848 ? 42 PHE C CG 1 +ATOM 227 C CD1 . PHE A 1 42 ? 7.11806 3.62246 -24.36497 1.000 38.22855 ? 42 PHE C CD1 1 +ATOM 228 C CD2 . PHE A 1 42 ? 5.68160 2.92746 -22.58526 1.000 37.27127 ? 42 PHE C CD2 1 +ATOM 229 C CE1 . PHE A 1 42 ? 8.21439 3.11295 -23.68649 1.000 42.13137 ? 42 PHE C CE1 1 +ATOM 230 C CE2 . PHE A 1 42 ? 6.76806 2.41880 -21.90488 1.000 33.78452 ? 42 PHE C CE2 1 +ATOM 231 C CZ . PHE A 1 42 ? 8.03581 2.50951 -22.45703 1.000 34.73368 ? 42 PHE C CZ 1 +ATOM 232 N N . VAL A 1 43 ? 2.85641 6.43739 -25.61325 1.000 32.50968 ? 43 VAL C N 1 +ATOM 233 C CA . VAL A 1 43 ? 1.63964 6.88815 -26.28444 1.000 35.02170 ? 43 VAL C CA 1 +ATOM 234 C C . VAL A 1 43 ? 1.98455 7.75694 -27.48951 1.000 34.07797 ? 43 VAL C C 1 +ATOM 235 O O . VAL A 1 43 ? 1.40424 7.60957 -28.57354 1.000 34.09117 ? 43 VAL C O 1 +ATOM 236 C CB . VAL A 1 43 ? 0.73211 7.63106 -25.28401 1.000 33.99571 ? 43 VAL C CB 1 +ATOM 237 C CG1 . VAL A 1 43 ? -0.40408 8.35545 -26.01403 1.000 31.93780 ? 43 VAL C CG1 1 +ATOM 238 C CG2 . VAL A 1 43 ? 0.20851 6.64224 -24.24227 1.000 31.97724 ? 43 VAL C CG2 1 +ATOM 239 N N . ASP A 1 44 ? 2.93995 8.67267 -27.32496 1.000 30.38398 ? 44 ASP C N 1 +ATOM 240 C CA . ASP A 1 44 ? 3.35581 9.50414 -28.44541 1.000 34.77714 ? 44 ASP C CA 1 +ATOM 241 C C . ASP A 1 44 ? 3.90645 8.65304 -29.58510 1.000 33.99091 ? 44 ASP C C 1 +ATOM 242 O O . ASP A 1 44 ? 3.57782 8.88399 -30.75523 1.000 36.55914 ? 44 ASP C O 1 +ATOM 243 C CB . ASP A 1 44 ? 4.38520 10.52638 -27.96536 1.000 34.70511 ? 44 ASP C CB 1 +ATOM 244 C CG . ASP A 1 44 ? 4.82732 11.47275 -29.05986 1.000 40.61061 ? 44 ASP C CG 1 +ATOM 245 O OD1 . ASP A 1 44 ? 3.96319 12.15841 -29.66319 1.000 41.67049 ? 44 ASP C OD1 1 +ATOM 246 O OD2 . ASP A 1 44 ? 6.04627 11.54293 -29.30401 1.000 46.96999 ? 44 ASP C OD2 1 +ATOM 247 N N . GLN A 1 45 ? 4.73350 7.65514 -29.26236 1.000 36.07499 ? 45 GLN C N 1 +ATOM 248 C CA . GLN A 1 45 ? 5.27474 6.78003 -30.30048 1.000 37.59697 ? 45 GLN C CA 1 +ATOM 249 C C . GLN A 1 45 ? 4.16897 6.01773 -31.01366 1.000 39.68516 ? 45 GLN C C 1 +ATOM 250 O O . GLN A 1 45 ? 4.17755 5.90128 -32.24609 1.000 41.44708 ? 45 GLN C O 1 +ATOM 251 C CB . GLN A 1 45 ? 6.27570 5.79437 -29.70099 1.000 38.66560 ? 45 GLN C CB 1 +ATOM 252 C CG . GLN A 1 45 ? 7.50701 6.44717 -29.12030 1.000 47.64087 ? 45 GLN C CG 1 +ATOM 253 C CD . GLN A 1 45 ? 8.49729 5.43605 -28.59680 1.000 54.25234 ? 45 GLN C CD 1 +ATOM 254 O OE1 . GLN A 1 45 ? 8.60571 4.31421 -29.11768 1.000 41.39059 ? 45 GLN C OE1 1 +ATOM 255 N NE2 . GLN A 1 45 ? 9.21352 5.81395 -27.54458 1.000 54.02873 ? 45 GLN C NE2 1 +ATOM 256 N N . ILE A 1 46 ? 3.21251 5.48328 -30.25308 1.000 33.85186 ? 46 ILE C N 1 +ATOM 257 C CA . ILE A 1 46 ? 2.11003 4.74394 -30.86095 1.000 39.13708 ? 46 ILE C CA 1 +ATOM 258 C C . ILE A 1 46 ? 1.31262 5.65249 -31.78646 1.000 40.36311 ? 46 ILE C C 1 +ATOM 259 O O . ILE A 1 46 ? 0.99259 5.28329 -32.92024 1.000 44.44402 ? 46 ILE C O 1 +ATOM 260 C CB . ILE A 1 46 ? 1.22588 4.11040 -29.76728 1.000 44.38196 ? 46 ILE C CB 1 +ATOM 261 C CG1 . ILE A 1 46 ? 1.98846 3.00775 -29.02461 1.000 41.20947 ? 46 ILE C CG1 1 +ATOM 262 C CG2 . ILE A 1 46 ? -0.05431 3.53446 -30.35989 1.000 48.51189 ? 46 ILE C CG2 1 +ATOM 263 C CD1 . ILE A 1 46 ? 1.36718 2.63828 -27.68739 1.000 43.85689 ? 46 ILE C CD1 1 +ATOM 264 N N . ARG A 1 47 ? 1.01830 6.87579 -31.34261 1.000 32.84058 ? 47 ARG C N 1 +ATOM 265 C CA . ARG A 1 47 ? 0.19952 7.74831 -32.17715 1.000 33.94498 ? 47 ARG C CA 1 +ATOM 266 C C . ARG A 1 47 ? 0.94637 8.21858 -33.41583 1.000 39.83132 ? 47 ARG C C 1 +ATOM 267 O O . ARG A 1 47 ? 0.31464 8.50246 -34.43902 1.000 47.32092 ? 47 ARG C O 1 +ATOM 268 C CB . ARG A 1 47 ? -0.29558 8.94952 -31.37270 1.000 32.44739 ? 47 ARG C CB 1 +ATOM 269 C CG . ARG A 1 47 ? -1.31904 8.54491 -30.33868 1.000 32.57206 ? 47 ARG C CG 1 +ATOM 270 C CD . ARG A 1 47 ? -1.79035 9.75445 -29.55575 1.000 34.44421 ? 47 ARG C CD 1 +ATOM 271 N NE . ARG A 1 47 ? -2.44910 10.73878 -30.40496 1.000 34.55570 ? 47 ARG C NE 1 +ATOM 272 C CZ . ARG A 1 47 ? -3.71803 10.64577 -30.79237 1.000 39.41533 ? 47 ARG C CZ 1 +ATOM 273 N NH1 . ARG A 1 47 ? -4.45368 9.59880 -30.41157 1.000 32.16955 ? 47 ARG C NH1 1 +ATOM 274 N NH2 . ARG A 1 47 ? -4.25211 11.59163 -31.55660 1.000 36.49989 ? 47 ARG C NH2 1 +ATOM 275 N N . LYS A 1 48 ? 2.27548 8.32795 -33.34601 1.000 38.15588 ? 48 LYS C N 1 +ATOM 276 C CA . LYS A 1 48 ? 3.05670 8.83148 -34.47037 1.000 42.11920 ? 48 LYS C CA 1 +ATOM 277 C C . LYS A 1 48 ? 3.47313 7.73834 -35.44778 1.000 52.90320 ? 48 LYS C C 1 +ATOM 278 O O . LYS A 1 48 ? 3.97586 8.05568 -36.53071 1.000 57.27225 ? 48 LYS C O 1 +ATOM 279 C CB . LYS A 1 48 ? 4.29985 9.57136 -33.96360 1.000 43.52838 ? 48 LYS C CB 1 +ATOM 280 C CG . LYS A 1 48 ? 4.00592 10.87213 -33.20204 1.000 50.96334 ? 48 LYS C CG 1 +ATOM 281 C CD . LYS A 1 48 ? 3.70341 12.03341 -34.14103 1.000 54.84320 ? 48 LYS C CD 1 +ATOM 282 C CE . LYS A 1 48 ? 3.24131 13.28860 -33.38660 1.000 56.14553 ? 48 LYS C CE 1 +ATOM 283 N NZ . LYS A 1 48 ? 3.94417 13.51657 -32.09349 1.000 54.98800 ? 48 LYS C NZ 1 +ATOM 284 N N . SER A 1 49 ? 3.27594 6.47227 -35.09946 1.000 52.23355 ? 49 SER C N 1 +ATOM 285 C CA . SER A 1 49 ? 3.56195 5.37616 -36.01720 1.000 59.96388 ? 49 SER C CA 1 +ATOM 286 C C . SER A 1 49 ? 2.39931 5.15657 -36.98528 1.000 56.94349 ? 49 SER C C 1 +ATOM 287 O O . SER A 1 49 ? 2.53892 5.34330 -38.19720 1.000 67.18160 ? 49 SER C O 1 +ATOM 288 C CB . SER A 1 49 ? 3.85409 4.09434 -35.23794 1.000 65.57931 ? 49 SER C CB 1 +ATOM 289 O OG . SER A 1 49 ? 2.67254 3.56277 -34.66415 1.000 67.05419 ? 49 SER C OG 1 +ATOM 290 N N . HIS A 1 56 ? -0.88452 -1.79253 -35.91288 1.000 85.96955 ? 56 HIS C N 1 +ATOM 291 C CA . HIS A 1 56 ? 0.03411 -1.61790 -34.79133 1.000 85.36626 ? 56 HIS C CA 1 +ATOM 292 C C . HIS A 1 56 ? 0.27572 -2.93111 -34.06446 1.000 82.90120 ? 56 HIS C C 1 +ATOM 293 O O . HIS A 1 56 ? -0.60429 -3.78994 -34.01213 1.000 86.29191 ? 56 HIS C O 1 +ATOM 294 C CB . HIS A 1 56 ? -0.50602 -0.58013 -33.80761 1.000 84.05876 ? 56 HIS C CB 1 +ATOM 295 C CG . HIS A 1 56 ? -0.50753 0.81530 -34.34355 1.000 86.89552 ? 56 HIS C CG 1 +ATOM 296 N ND1 . HIS A 1 56 ? -1.31805 1.21108 -35.38530 1.000 88.80900 ? 56 HIS C ND1 1 +ATOM 297 C CD2 . HIS A 1 56 ? 0.20351 1.90924 -33.98320 1.000 87.57000 ? 56 HIS C CD2 1 +ATOM 298 C CE1 . HIS A 1 56 ? -1.10384 2.48808 -35.64577 1.000 87.22211 ? 56 HIS C CE1 1 +ATOM 299 N NE2 . HIS A 1 56 ? -0.18650 2.93595 -34.80826 1.000 87.26696 ? 56 HIS C NE2 1 +ATOM 300 N N . ASP A 1 57 ? 1.47293 -3.08369 -33.49713 1.000 76.57045 ? 57 ASP C N 1 +ATOM 301 C CA . ASP A 1 57 ? 1.79191 -4.25581 -32.69735 1.000 70.65882 ? 57 ASP C CA 1 +ATOM 302 C C . ASP A 1 57 ? 2.18293 -3.93604 -31.26015 1.000 58.31176 ? 57 ASP C C 1 +ATOM 303 O O . ASP A 1 57 ? 2.30747 -4.86583 -30.45626 1.000 55.69285 ? 57 ASP C O 1 +ATOM 304 C CB . ASP A 1 57 ? 2.91189 -5.07574 -33.36109 1.000 69.39974 ? 57 ASP C CB 1 +ATOM 305 C CG . ASP A 1 57 ? 4.15970 -4.26312 -33.62643 1.000 67.55849 ? 57 ASP C CG 1 +ATOM 306 O OD1 . ASP A 1 57 ? 4.27909 -3.13722 -33.09486 1.000 62.12437 ? 57 ASP C OD1 1 +ATOM 307 O OD2 . ASP A 1 57 ? 5.02682 -4.75870 -34.37738 1.000 68.19514 ? 57 ASP C OD2 1 +ATOM 308 N N . GLY A 1 58 ? 2.38437 -2.66456 -30.91315 1.000 46.16634 ? 58 GLY C N 1 +ATOM 309 C CA . GLY A 1 58 ? 2.63780 -2.27435 -29.54209 1.000 36.57212 ? 58 GLY C CA 1 +ATOM 310 C C . GLY A 1 58 ? 4.08990 -2.14283 -29.15084 1.000 39.37629 ? 58 GLY C C 1 +ATOM 311 O O . GLY A 1 58 ? 4.37482 -1.73383 -28.01688 1.000 35.06753 ? 58 GLY C O 1 +ATOM 312 N N . ILE A 1 59 ? 5.01954 -2.46885 -30.03859 1.000 41.75796 ? 59 ILE C N 1 +ATOM 313 C CA . ILE A 1 59 ? 6.43485 -2.43652 -29.69115 1.000 35.13889 ? 59 ILE C CA 1 +ATOM 314 C C . ILE A 1 59 ? 6.94165 -1.00073 -29.77531 1.000 39.88698 ? 59 ILE C C 1 +ATOM 315 O O . ILE A 1 59 ? 6.85204 -0.35683 -30.82763 1.000 45.20545 ? 59 ILE C O 1 +ATOM 316 C CB . ILE A 1 59 ? 7.24388 -3.37274 -30.59382 1.000 39.29860 ? 59 ILE C CB 1 +ATOM 317 C CG1 . ILE A 1 59 ? 6.69627 -4.79734 -30.46229 1.000 38.95538 ? 59 ILE C CG1 1 +ATOM 318 C CG2 . ILE A 1 59 ? 8.72182 -3.30176 -30.22735 1.000 46.99712 ? 59 ILE C CG2 1 +ATOM 319 C CD1 . ILE A 1 59 ? 7.23742 -5.76894 -31.50853 1.000 46.34504 ? 59 ILE C CD1 1 +ATOM 320 N N . CYS A 1 60 ? 7.47560 -0.50578 -28.66376 1.000 37.93496 ? 60 CYS C N 1 +ATOM 321 C CA . CYS A 1 60 ? 7.94767 0.86490 -28.50672 1.000 36.70986 ? 60 CYS C CA 1 +ATOM 322 C C . CYS A 1 60 ? 9.40815 0.83816 -28.08011 1.000 43.49841 ? 60 CYS C C 1 +ATOM 323 O O . CYS A 1 60 ? 9.94617 -0.19936 -27.69377 1.000 38.02734 ? 60 CYS C O 1 +ATOM 324 C CB . CYS A 1 60 ? 7.11438 1.62024 -27.46610 1.000 33.20010 ? 60 CYS C CB 1 +ATOM 325 S SG . CYS A 1 60 ? 5.40995 1.83879 -27.93449 1.000 38.28097 ? 60 CYS C SG 1 +ATOM 326 N N . GLU A 1 61 ? 10.06635 1.99134 -28.13663 1.000 39.45677 ? 61 GLU C N 1 +ATOM 327 C CA . GLU A 1 61 ? 11.43895 2.06164 -27.66102 1.000 39.69366 ? 61 GLU C CA 1 +ATOM 328 C C . GLU A 1 61 ? 11.63812 3.32999 -26.84794 1.000 45.70703 ? 61 GLU C C 1 +ATOM 329 O O . GLU A 1 61 ? 10.84731 4.27127 -26.91716 1.000 56.38155 ? 61 GLU C O 1 +ATOM 330 C CB . GLU A 1 61 ? 12.44280 2.00321 -28.81704 1.000 56.10837 ? 61 GLU C CB 1 +ATOM 331 C CG . GLU A 1 61 ? 12.02234 2.80129 -30.03097 1.000 74.35921 ? 61 GLU C CG 1 +ATOM 332 C CD . GLU A 1 61 ? 13.19856 3.21004 -30.88753 1.000 90.06804 ? 61 GLU C CD 1 +ATOM 333 O OE1 . GLU A 1 61 ? 13.91302 2.30843 -31.37927 1.000 96.81266 ? 61 GLU C OE1 1 +ATOM 334 O OE2 . GLU A 1 61 ? 13.41179 4.42970 -31.06056 1.000 90.56762 ? 61 GLU C OE2 1 +ATOM 335 N N . ILE A 1 62 ? 12.70200 3.33313 -26.05409 1.000 43.88429 ? 62 ILE C N 1 +ATOM 336 C CA . ILE A 1 62 ? 13.07712 4.49512 -25.26170 1.000 50.17497 ? 62 ILE C CA 1 +ATOM 337 C C . ILE A 1 62 ? 14.59480 4.59699 -25.26667 1.000 46.72766 ? 62 ILE C C 1 +ATOM 338 O O . ILE A 1 62 ? 15.28178 3.68008 -24.79837 1.000 36.90931 ? 62 ILE C O 1 +ATOM 339 C CB . ILE A 1 62 ? 12.55124 4.41292 -23.81839 1.000 55.06296 ? 62 ILE C CB 1 +ATOM 340 N N . HIS A 1 63 ? 15.11751 5.69849 -25.81476 1.000 42.25606 ? 63 HIS C N 1 +ATOM 341 C CA . HIS A 1 63 ? 16.53070 6.04064 -25.71387 1.000 43.69923 ? 63 HIS C CA 1 +ATOM 342 C C . HIS A 1 63 ? 16.75682 6.80233 -24.41512 1.000 43.38623 ? 63 HIS C C 1 +ATOM 343 O O . HIS A 1 63 ? 16.06556 7.79192 -24.14322 1.000 41.22625 ? 63 HIS C O 1 +ATOM 344 C CB . HIS A 1 63 ? 16.98717 6.90734 -26.89370 1.000 50.69904 ? 63 HIS C CB 1 +ATOM 345 C CG . HIS A 1 63 ? 17.19658 6.15218 -28.16995 1.000 68.07960 ? 63 HIS C CG 1 +ATOM 346 N ND1 . HIS A 1 63 ? 16.17901 5.90954 -29.06759 1.000 72.11249 ? 63 HIS C ND1 1 +ATOM 347 C CD2 . HIS A 1 63 ? 18.31182 5.60544 -28.70988 1.000 73.15640 ? 63 HIS C CD2 1 +ATOM 348 C CE1 . HIS A 1 63 ? 16.65599 5.23923 -30.10132 1.000 73.23733 ? 63 HIS C CE1 1 +ATOM 349 N NE2 . HIS A 1 63 ? 17.94740 5.04038 -29.90814 1.000 72.58895 ? 63 HIS C NE2 1 +ATOM 350 N N . VAL A 1 64 ? 17.72832 6.34522 -23.62218 1.000 37.83893 ? 64 VAL C N 1 +ATOM 351 C CA . VAL A 1 64 ? 18.05370 7.03067 -22.37459 1.000 35.52821 ? 64 VAL C CA 1 +ATOM 352 C C . VAL A 1 64 ? 18.35909 8.49681 -22.64021 1.000 33.70598 ? 64 VAL C C 1 +ATOM 353 O O . VAL A 1 64 ? 17.88025 9.38470 -21.92531 1.000 37.80761 ? 64 VAL C O 1 +ATOM 354 C CB . VAL A 1 64 ? 19.23374 6.33493 -21.67086 1.000 43.90758 ? 64 VAL C CB 1 +ATOM 355 C CG1 . VAL A 1 64 ? 19.74045 7.18628 -20.50509 1.000 44.03299 ? 64 VAL C CG1 1 +ATOM 356 C CG2 . VAL A 1 64 ? 18.81858 4.94448 -21.18870 1.000 46.52967 ? 64 VAL C CG2 1 +ATOM 357 N N . ALA A 1 65 ? 19.15617 8.76874 -23.67896 1.000 35.67582 ? 65 ALA C N 1 +ATOM 358 C CA . ALA A 1 65 ? 19.55780 10.14696 -23.96529 1.000 42.30351 ? 65 ALA C CA 1 +ATOM 359 C C . ALA A 1 65 ? 18.35511 11.03672 -24.26148 1.000 44.37731 ? 65 ALA C C 1 +ATOM 360 O O . ALA A 1 65 ? 18.31723 12.19989 -23.83893 1.000 40.36838 ? 65 ALA C O 1 +ATOM 361 C CB . ALA A 1 65 ? 20.54345 10.17651 -25.13278 1.000 40.96727 ? 65 ALA C CB 1 +ATOM 362 N N . LYS A 1 66 ? 17.36830 10.51427 -24.99463 1.000 46.34422 ? 66 LYS C N 1 +ATOM 363 C CA . LYS A 1 66 ? 16.19333 11.31550 -25.33004 1.000 43.43192 ? 66 LYS C CA 1 +ATOM 364 C C . LYS A 1 66 ? 15.31022 11.55038 -24.11009 1.000 36.66987 ? 66 LYS C C 1 +ATOM 365 O O . LYS A 1 66 ? 14.80646 12.65880 -23.90460 1.000 37.85395 ? 66 LYS C O 1 +ATOM 366 C CB . LYS A 1 66 ? 15.39827 10.64694 -26.45137 1.000 43.18481 ? 66 LYS C CB 1 +ATOM 367 C CG . LYS A 1 66 ? 14.30035 11.53563 -27.04344 1.000 60.65497 ? 66 LYS C CG 1 +ATOM 368 C CD . LYS A 1 66 ? 14.81197 12.33442 -28.24291 1.000 71.04574 ? 66 LYS C CD 1 +ATOM 369 C CE . LYS A 1 66 ? 13.96571 13.57315 -28.50376 1.000 71.93962 ? 66 LYS C CE 1 +ATOM 370 N NZ . LYS A 1 66 ? 14.67226 14.54171 -29.39079 1.000 77.61118 ? 66 LYS C NZ 1 +ATOM 371 N N . TYR A 1 67 ? 15.08705 10.51229 -23.30458 1.000 36.11607 ? 67 TYR C N 1 +ATOM 372 C CA . TYR A 1 67 ? 14.36394 10.67908 -22.04778 1.000 35.24862 ? 67 TYR C CA 1 +ATOM 373 C C . TYR A 1 67 ? 15.02657 11.72904 -21.16743 1.000 37.72133 ? 67 TYR C C 1 +ATOM 374 O O . TYR A 1 67 ? 14.35179 12.59654 -20.59331 1.000 31.64650 ? 67 TYR C O 1 +ATOM 375 C CB . TYR A 1 67 ? 14.31192 9.33652 -21.32695 1.000 32.49375 ? 67 TYR C CB 1 +ATOM 376 C CG . TYR A 1 67 ? 13.47752 9.28580 -20.07172 1.000 30.24171 ? 67 TYR C CG 1 +ATOM 377 C CD1 . TYR A 1 67 ? 13.99878 9.69228 -18.85125 1.000 33.24061 ? 67 TYR C CD1 1 +ATOM 378 C CD2 . TYR A 1 67 ? 12.18741 8.78611 -20.09939 1.000 27.20840 ? 67 TYR C CD2 1 +ATOM 379 C CE1 . TYR A 1 67 ? 13.25785 9.62573 -17.70256 1.000 31.54367 ? 67 TYR C CE1 1 +ATOM 380 C CE2 . TYR A 1 67 ? 11.42709 8.71391 -18.94649 1.000 31.63974 ? 67 TYR C CE2 1 +ATOM 381 C CZ . TYR A 1 67 ? 11.96336 9.11928 -17.75219 1.000 30.16453 ? 67 TYR C CZ 1 +ATOM 382 O OH . TYR A 1 67 ? 11.19559 9.04432 -16.61537 1.000 31.25350 ? 67 TYR C OH 1 +ATOM 383 N N . ALA A 1 68 ? 16.35834 11.65303 -21.03961 1.000 36.42757 ? 68 ALA C N 1 +ATOM 384 C CA . ALA A 1 68 ? 17.09214 12.61623 -20.22587 1.000 35.36395 ? 68 ALA C CA 1 +ATOM 385 C C . ALA A 1 68 ? 16.87567 14.03622 -20.72720 1.000 35.11240 ? 68 ALA C C 1 +ATOM 386 O O . ALA A 1 68 ? 16.72397 14.97112 -19.93053 1.000 36.79731 ? 68 ALA C O 1 +ATOM 387 C CB . ALA A 1 68 ? 18.58353 12.28172 -20.23679 1.000 34.89782 ? 68 ALA C CB 1 +ATOM 388 N N . GLU A 1 69 ? 16.85953 14.21004 -22.04792 1.000 36.11700 ? 69 GLU C N 1 +ATOM 389 C CA . GLU A 1 69 ? 16.67282 15.53757 -22.62439 1.000 39.52438 ? 69 GLU C CA 1 +ATOM 390 C C . GLU A 1 69 ? 15.24455 16.03242 -22.42509 1.000 40.59853 ? 69 GLU C C 1 +ATOM 391 O O . GLU A 1 69 ? 15.02481 17.19871 -22.06757 1.000 38.18618 ? 69 GLU C O 1 +ATOM 392 C CB . GLU A 1 69 ? 17.03138 15.48357 -24.10145 1.000 35.56785 ? 69 GLU C CB 1 +ATOM 393 C CG . GLU A 1 69 ? 16.99201 16.78731 -24.85834 1.000 55.69942 ? 69 GLU C CG 1 +ATOM 394 C CD . GLU A 1 69 ? 17.10012 16.55235 -26.35186 1.000 79.50665 ? 69 GLU C CD 1 +ATOM 395 O OE1 . GLU A 1 69 ? 17.76921 15.57507 -26.75283 1.000 88.40368 ? 69 GLU C OE1 1 +ATOM 396 O OE2 . GLU A 1 69 ? 16.50905 17.33196 -27.12549 1.000 90.20693 ? 69 GLU C OE2 1 +ATOM 397 N N . ILE A 1 70 ? 14.26042 15.15985 -22.64433 1.000 38.65667 ? 70 ILE C N 1 +ATOM 398 C CA . ILE A 1 70 ? 12.86984 15.56711 -22.48176 1.000 34.69111 ? 70 ILE C CA 1 +ATOM 399 C C . ILE A 1 70 ? 12.61056 16.00339 -21.05075 1.000 37.64764 ? 70 ILE C C 1 +ATOM 400 O O . ILE A 1 70 ? 12.02589 17.06185 -20.80578 1.000 38.45476 ? 70 ILE C O 1 +ATOM 401 C CB . ILE A 1 70 ? 11.92436 14.42536 -22.89557 1.000 35.10354 ? 70 ILE C CB 1 +ATOM 402 C CG1 . ILE A 1 70 ? 11.98794 14.22268 -24.40880 1.000 36.30773 ? 70 ILE C CG1 1 +ATOM 403 C CG2 . ILE A 1 70 ? 10.50886 14.72670 -22.42745 1.000 38.56035 ? 70 ILE C CG2 1 +ATOM 404 C CD1 . ILE A 1 70 ? 11.38868 12.88999 -24.86011 1.000 40.83586 ? 70 ILE C CD1 1 +ATOM 405 N N . PHE A 1 71 ? 13.05658 15.20468 -20.08090 1.000 31.98817 ? 71 PHE C N 1 +ATOM 406 C CA . PHE A 1 71 ? 12.72497 15.46206 -18.69150 1.000 31.43048 ? 71 PHE C CA 1 +ATOM 407 C C . PHE A 1 71 ? 13.80204 16.23060 -17.93411 1.000 38.23145 ? 71 PHE C C 1 +ATOM 408 O O . PHE A 1 71 ? 13.66518 16.42201 -16.72166 1.000 35.77352 ? 71 PHE C O 1 +ATOM 409 C CB . PHE A 1 71 ? 12.39162 14.14927 -17.99940 1.000 34.45693 ? 71 PHE C CB 1 +ATOM 410 C CG . PHE A 1 71 ? 11.12465 13.53633 -18.52395 1.000 33.35815 ? 71 PHE C CG 1 +ATOM 411 C CD1 . PHE A 1 71 ? 9.90664 14.15536 -18.27675 1.000 32.96433 ? 71 PHE C CD1 1 +ATOM 412 C CD2 . PHE A 1 71 ? 11.14336 12.39411 -19.30462 1.000 33.50477 ? 71 PHE C CD2 1 +ATOM 413 C CE1 . PHE A 1 71 ? 8.72048 13.63262 -18.77321 1.000 33.23357 ? 71 PHE C CE1 1 +ATOM 414 C CE2 . PHE A 1 71 ? 9.95257 11.85648 -19.80711 1.000 32.34549 ? 71 PHE C CE2 1 +ATOM 415 C CZ . PHE A 1 71 ? 8.74471 12.48340 -19.53931 1.000 33.68103 ? 71 PHE C CZ 1 +ATOM 416 N N . GLY A 1 72 ? 14.84296 16.69814 -18.61328 1.000 37.54846 ? 72 GLY C N 1 +ATOM 417 C CA . GLY A 1 72 ? 15.82975 17.54520 -17.95786 1.000 42.88316 ? 72 GLY C CA 1 +ATOM 418 C C . GLY A 1 72 ? 16.70004 16.81465 -16.95823 1.000 42.12092 ? 72 GLY C C 1 +ATOM 419 O O . GLY A 1 72 ? 16.98155 17.34703 -15.87320 1.000 39.47624 ? 72 GLY C O 1 +ATOM 420 N N . LEU A 1 73 ? 17.13752 15.61174 -17.29559 1.000 38.51567 ? 73 LEU C N 1 +ATOM 421 C CA . LEU A 1 73 ? 17.94185 14.78487 -16.41390 1.000 37.91470 ? 73 LEU C CA 1 +ATOM 422 C C . LEU A 1 73 ? 19.31715 14.55980 -17.02472 1.000 36.31777 ? 73 LEU C C 1 +ATOM 423 O O . LEU A 1 73 ? 19.53343 14.75485 -18.22807 1.000 36.32149 ? 73 LEU C O 1 +ATOM 424 C CB . LEU A 1 73 ? 17.25991 13.43119 -16.17415 1.000 34.13859 ? 73 LEU C CB 1 +ATOM 425 C CG . LEU A 1 73 ? 15.81310 13.45675 -15.67492 1.000 32.81657 ? 73 LEU C CG 1 +ATOM 426 C CD1 . LEU A 1 73 ? 15.22833 12.05590 -15.81789 1.000 35.81158 ? 73 LEU C CD1 1 +ATOM 427 C CD2 . LEU A 1 73 ? 15.76410 13.91408 -14.23118 1.000 39.13285 ? 73 LEU C CD2 1 +ATOM 428 N N . THR A 1 74 ? 20.25301 14.13652 -16.17861 1.000 32.05453 ? 74 THR C N 1 +ATOM 429 C CA . THR A 1 74 ? 21.47993 13.56699 -16.70671 1.000 36.77202 ? 74 THR C CA 1 +ATOM 430 C C . THR A 1 74 ? 21.17931 12.18167 -17.26652 1.000 38.81104 ? 74 THR C C 1 +ATOM 431 O O . THR A 1 74 ? 20.17043 11.54836 -16.92091 1.000 39.88351 ? 74 THR C O 1 +ATOM 432 C CB . THR A 1 74 ? 22.55151 13.47882 -15.62162 1.000 41.02266 ? 74 THR C CB 1 +ATOM 433 O OG1 . THR A 1 74 ? 22.10909 12.59479 -14.58466 1.000 37.12175 ? 74 THR C OG1 1 +ATOM 434 C CG2 . THR A 1 74 ? 22.79624 14.84509 -15.01388 1.000 37.63677 ? 74 THR C CG2 1 +ATOM 435 N N . SER A 1 75 ? 22.04827 11.71083 -18.16378 1.000 36.50415 ? 75 SER C N 1 +ATOM 436 C CA . SER A 1 75 ? 21.84608 10.35952 -18.67677 1.000 40.52515 ? 75 SER C CA 1 +ATOM 437 C C . SER A 1 75 ? 21.95934 9.32411 -17.56639 1.000 46.33232 ? 75 SER C C 1 +ATOM 438 O O . SER A 1 75 ? 21.25721 8.30674 -17.59717 1.000 41.18677 ? 75 SER C O 1 +ATOM 439 C CB . SER A 1 75 ? 22.82659 10.05653 -19.80288 1.000 45.76862 ? 75 SER C CB 1 +ATOM 440 O OG . SER A 1 75 ? 22.38733 10.67315 -21.00080 1.000 47.30138 ? 75 SER C OG 1 +ATOM 441 N N . ALA A 1 76 ? 22.81427 9.57468 -16.57100 1.000 40.54259 ? 76 ALA C N 1 +ATOM 442 C CA . ALA A 1 76 ? 22.92446 8.67174 -15.42775 1.000 43.27063 ? 76 ALA C CA 1 +ATOM 443 C C . ALA A 1 76 ? 21.59902 8.55349 -14.67888 1.000 45.21456 ? 76 ALA C C 1 +ATOM 444 O O . ALA A 1 76 ? 21.14526 7.44451 -14.36226 1.000 40.36313 ? 76 ALA C O 1 +ATOM 445 C CB . ALA A 1 76 ? 24.02521 9.15671 -14.48568 1.000 46.14378 ? 76 ALA C CB 1 +ATOM 446 N N . GLU A 1 77 ? 20.97023 9.68759 -14.36189 1.000 39.78098 ? 77 GLU C N 1 +ATOM 447 C CA A GLU A 1 77 ? 19.71572 9.64061 -13.62104 0.443 41.18571 ? 77 GLU C CA 1 +ATOM 448 C CA B GLU A 1 77 ? 19.71653 9.63066 -13.61705 0.557 41.13083 ? 77 GLU C CA 1 +ATOM 449 C C . GLU A 1 77 ? 18.58978 9.09071 -14.48475 1.000 38.90895 ? 77 GLU C C 1 +ATOM 450 O O . GLU A 1 77 ? 17.73265 8.34550 -13.99643 1.000 42.71471 ? 77 GLU C O 1 +ATOM 451 C CB A GLU A 1 77 ? 19.36881 11.03027 -13.08946 0.443 43.24073 ? 77 GLU C CB 1 +ATOM 452 C CB B GLU A 1 77 ? 19.35385 11.00651 -13.04869 0.557 43.24518 ? 77 GLU C CB 1 +ATOM 453 C CG A GLU A 1 77 ? 20.13925 11.42124 -11.83761 0.443 44.53508 ? 77 GLU C CG 1 +ATOM 454 C CG B GLU A 1 77 ? 18.33506 10.94028 -11.90024 0.557 46.24957 ? 77 GLU C CG 1 +ATOM 455 C CD A GLU A 1 77 ? 19.89090 10.47469 -10.67916 0.443 49.35278 ? 77 GLU C CD 1 +ATOM 456 C CD B GLU A 1 77 ? 17.83613 12.30394 -11.44038 0.557 51.33008 ? 77 GLU C CD 1 +ATOM 457 O OE1 A GLU A 1 77 ? 20.85365 10.16092 -9.94732 0.443 52.89015 ? 77 GLU C OE1 1 +ATOM 458 O OE1 B GLU A 1 77 ? 16.90454 12.35107 -10.60522 0.557 48.93968 ? 77 GLU C OE1 1 +ATOM 459 O OE2 A GLU A 1 77 ? 18.73384 10.04228 -10.50029 0.443 50.33797 ? 77 GLU C OE2 1 +ATOM 460 O OE2 B GLU A 1 77 ? 18.37149 13.33091 -11.90716 0.557 52.02948 ? 77 GLU C OE2 1 +ATOM 461 N N . ALA A 1 78 ? 18.58203 9.43878 -15.77439 1.000 37.01320 ? 78 ALA C N 1 +ATOM 462 C CA . ALA A 1 78 ? 17.57201 8.89085 -16.67489 1.000 39.22440 ? 78 ALA C CA 1 +ATOM 463 C C . ALA A 1 78 ? 17.68890 7.37782 -16.76594 1.000 42.59466 ? 78 ALA C C 1 +ATOM 464 O O . ALA A 1 78 ? 16.67965 6.66510 -16.71858 1.000 41.72795 ? 78 ALA C O 1 +ATOM 465 C CB . ALA A 1 78 ? 17.70276 9.50587 -18.06653 1.000 41.98226 ? 78 ALA C CB 1 +ATOM 466 N N . SER A 1 79 ? 18.91660 6.86681 -16.88893 1.000 34.78510 ? 79 SER C N 1 +ATOM 467 C CA . SER A 1 79 ? 19.09084 5.41933 -16.96617 1.000 37.61081 ? 79 SER C CA 1 +ATOM 468 C C . SER A 1 79 ? 18.62512 4.74276 -15.68613 1.000 42.01814 ? 79 SER C C 1 +ATOM 469 O O . SER A 1 79 ? 17.99198 3.67896 -15.73289 1.000 42.93174 ? 79 SER C O 1 +ATOM 470 C CB . SER A 1 79 ? 20.55341 5.07445 -17.25680 1.000 44.12310 ? 79 SER C CB 1 +ATOM 471 O OG . SER A 1 79 ? 20.84857 3.75187 -16.82268 1.000 46.20105 ? 79 SER C OG 1 +ATOM 472 N N . LYS A 1 80 ? 18.91775 5.34561 -14.53147 1.000 34.63099 ? 80 LYS C N 1 +ATOM 473 C CA . LYS A 1 80 ? 18.47209 4.76148 -13.27130 1.000 39.44783 ? 80 LYS C CA 1 +ATOM 474 C C . LYS A 1 80 ? 16.94899 4.75848 -13.17937 1.000 38.53434 ? 80 LYS C C 1 +ATOM 475 O O . LYS A 1 80 ? 16.34375 3.75756 -12.78324 1.000 41.85929 ? 80 LYS C O 1 +ATOM 476 C CB . LYS A 1 80 ? 19.07651 5.52716 -12.09848 1.000 39.45297 ? 80 LYS C CB 1 +ATOM 477 C CG . LYS A 1 80 ? 18.70089 4.98508 -10.73056 1.000 49.24861 ? 80 LYS C CG 1 +ATOM 478 C CD . LYS A 1 80 ? 18.82355 6.06450 -9.65946 1.000 55.08521 ? 80 LYS C CD 1 +ATOM 479 N N . ASP A 1 81 ? 16.31921 5.88308 -13.53123 1.000 35.30785 ? 81 ASP C N 1 +ATOM 480 C CA . ASP A 1 81 ? 14.85865 5.97629 -13.50431 1.000 35.55921 ? 81 ASP C CA 1 +ATOM 481 C C . ASP A 1 81 ? 14.23137 4.95736 -14.44504 1.000 36.77280 ? 81 ASP C C 1 +ATOM 482 O O . ASP A 1 81 ? 13.32189 4.20702 -14.05781 1.000 39.10906 ? 81 ASP C O 1 +ATOM 483 C CB . ASP A 1 81 ? 14.41405 7.39632 -13.88759 1.000 34.93083 ? 81 ASP C CB 1 +ATOM 484 C CG . ASP A 1 81 ? 14.79804 8.43861 -12.85658 1.000 37.90411 ? 81 ASP C CG 1 +ATOM 485 O OD1 . ASP A 1 81 ? 15.23223 8.05797 -11.75275 1.000 37.91860 ? 81 ASP C OD1 1 +ATOM 486 O OD2 . ASP A 1 81 ? 14.63938 9.65132 -13.13459 1.000 39.37301 ? 81 ASP C OD2 1 +ATOM 487 N N . ILE A 1 82 ? 14.72040 4.91141 -15.68830 1.000 34.46660 ? 82 ILE C N 1 +ATOM 488 C CA . ILE A 1 82 ? 14.16160 4.01482 -16.70010 1.000 40.19155 ? 82 ILE C CA 1 +ATOM 489 C C . ILE A 1 82 ? 14.30463 2.55971 -16.27136 1.000 37.19621 ? 82 ILE C C 1 +ATOM 490 O O . ILE A 1 82 ? 13.36976 1.75647 -16.40513 1.000 35.36091 ? 82 ILE C O 1 +ATOM 491 C CB . ILE A 1 82 ? 14.83967 4.26002 -18.06039 1.000 42.25897 ? 82 ILE C CB 1 +ATOM 492 C CG1 . ILE A 1 82 ? 14.41443 5.60184 -18.66003 1.000 33.98626 ? 82 ILE C CG1 1 +ATOM 493 C CG2 . ILE A 1 82 ? 14.56785 3.11529 -19.03284 1.000 38.87287 ? 82 ILE C CG2 1 +ATOM 494 C CD1 . ILE A 1 82 ? 15.37268 6.05919 -19.74069 1.000 38.75628 ? 82 ILE C CD1 1 +ATOM 495 N N . ARG A 1 83 ? 15.48760 2.18812 -15.78222 1.000 36.57528 ? 83 ARG C N 1 +ATOM 496 C CA . ARG A 1 83 ? 15.71140 0.78989 -15.42776 1.000 38.51224 ? 83 ARG C CA 1 +ATOM 497 C C . ARG A 1 83 ? 14.79618 0.36387 -14.28378 1.000 40.60274 ? 83 ARG C C 1 +ATOM 498 O O . ARG A 1 83 ? 14.22359 -0.73524 -14.31104 1.000 41.29215 ? 83 ARG C O 1 +ATOM 499 C CB . ARG A 1 83 ? 17.18544 0.56983 -15.08466 1.000 39.43171 ? 83 ARG C CB 1 +ATOM 500 C CG . ARG A 1 83 ? 18.10235 0.65236 -16.30567 1.000 46.49468 ? 83 ARG C CG 1 +ATOM 501 C CD . ARG A 1 83 ? 19.55318 0.30733 -15.97277 1.000 56.06574 ? 83 ARG C CD 1 +ATOM 502 N NE . ARG A 1 83 ? 19.68020 -1.02534 -15.38744 1.000 63.66918 ? 83 ARG C NE 1 +ATOM 503 C CZ . ARG A 1 83 ? 19.88770 -2.13569 -16.09024 1.000 66.32235 ? 83 ARG C CZ 1 +ATOM 504 N NH1 . ARG A 1 83 ? 19.98809 -3.30406 -15.47127 1.000 68.89704 ? 83 ARG C NH1 1 +ATOM 505 N NH2 . ARG A 1 83 ? 19.99833 -2.08020 -17.41207 1.000 62.00550 ? 83 ARG C NH2 1 +ATOM 506 N N . GLN A 1 84 ? 14.62099 1.22845 -13.28372 1.000 40.22047 ? 84 GLN C N 1 +ATOM 507 C CA . GLN A 1 84 ? 13.73270 0.89737 -12.17544 1.000 43.73346 ? 84 GLN C CA 1 +ATOM 508 C C . GLN A 1 84 ? 12.27679 0.83459 -12.62909 1.000 43.82809 ? 84 GLN C C 1 +ATOM 509 O O . GLN A 1 84 ? 11.53472 -0.06700 -12.22889 1.000 38.53912 ? 84 GLN C O 1 +ATOM 510 C CB . GLN A 1 84 ? 13.89208 1.91204 -11.04456 1.000 40.91386 ? 84 GLN C CB 1 +ATOM 511 C CG . GLN A 1 84 ? 13.18151 1.48684 -9.77295 1.000 49.87687 ? 84 GLN C CG 1 +ATOM 512 C CD . GLN A 1 84 ? 13.50788 0.05039 -9.39314 1.000 64.85814 ? 84 GLN C CD 1 +ATOM 513 O OE1 . GLN A 1 84 ? 14.66378 -0.28663 -9.13064 1.000 70.11082 ? 84 GLN C OE1 1 +ATOM 514 N NE2 . GLN A 1 84 ? 12.49028 -0.80763 -9.37744 1.000 66.32401 ? 84 GLN C NE2 1 +ATOM 515 N N . ALA A 1 85 ? 11.84458 1.80004 -13.44663 1.000 35.02721 ? 85 ALA C N 1 +ATOM 516 C CA . ALA A 1 85 ? 10.45791 1.82002 -13.91231 1.000 35.92285 ? 85 ALA C CA 1 +ATOM 517 C C . ALA A 1 85 ? 10.13894 0.59124 -14.75570 1.000 36.24634 ? 85 ALA C C 1 +ATOM 518 O O . ALA A 1 85 ? 9.07307 -0.01539 -14.60157 1.000 37.22327 ? 85 ALA C O 1 +ATOM 519 C CB . ALA A 1 85 ? 10.18746 3.10302 -14.70711 1.000 35.62689 ? 85 ALA C CB 1 +ATOM 520 N N . LEU A 1 86 ? 11.05799 0.20077 -15.64263 1.000 37.67917 ? 86 LEU C N 1 +ATOM 521 C CA . LEU A 1 86 ? 10.81689 -0.94600 -16.51357 1.000 38.70322 ? 86 LEU C CA 1 +ATOM 522 C C . LEU A 1 86 ? 10.76362 -2.24256 -15.71757 1.000 40.01972 ? 86 LEU C C 1 +ATOM 523 O O . LEU A 1 86 ? 9.90767 -3.09933 -15.97152 1.000 37.19959 ? 86 LEU C O 1 +ATOM 524 C CB . LEU A 1 86 ? 11.90462 -1.02798 -17.58153 1.000 40.29208 ? 86 LEU C CB 1 +ATOM 525 C CG . LEU A 1 86 ? 11.85258 -0.00107 -18.70718 1.000 35.62910 ? 86 LEU C CG 1 +ATOM 526 C CD1 . LEU A 1 86 ? 13.08166 -0.15023 -19.60543 1.000 38.13232 ? 86 LEU C CD1 1 +ATOM 527 C CD2 . LEU A 1 86 ? 10.57770 -0.15609 -19.50943 1.000 40.65705 ? 86 LEU C CD2 1 +ATOM 528 N N . LYS A 1 87 ? 11.67382 -2.40403 -14.75696 1.000 39.05185 ? 87 LYS C N 1 +ATOM 529 C CA . LYS A 1 87 ? 11.63697 -3.57930 -13.88857 1.000 43.18770 ? 87 LYS C CA 1 +ATOM 530 C C . LYS A 1 87 ? 10.31298 -3.65338 -13.14455 1.000 41.73384 ? 87 LYS C C 1 +ATOM 531 O O . LYS A 1 87 ? 9.66687 -4.70853 -13.09568 1.000 41.84978 ? 87 LYS C O 1 +ATOM 532 C CB . LYS A 1 87 ? 12.80403 -3.53371 -12.90179 1.000 48.51101 ? 87 LYS C CB 1 +ATOM 533 C CG . LYS A 1 87 ? 12.90524 -4.75789 -11.99920 1.000 52.66237 ? 87 LYS C CG 1 +ATOM 534 C CD . LYS A 1 87 ? 14.03306 -4.60359 -10.98663 1.000 60.69586 ? 87 LYS C CD 1 +ATOM 535 N N . SER A 1 88 ? 9.87857 -2.52212 -12.58414 1.000 39.80523 ? 88 SER C N 1 +ATOM 536 C CA . SER A 1 88 ? 8.66999 -2.45801 -11.77724 1.000 43.48776 ? 88 SER C CA 1 +ATOM 537 C C . SER A 1 88 ? 7.39745 -2.56107 -12.60313 1.000 36.81775 ? 88 SER C C 1 +ATOM 538 O O . SER A 1 88 ? 6.31663 -2.67321 -12.01930 1.000 37.10505 ? 88 SER C O 1 +ATOM 539 C CB . SER A 1 88 ? 8.64838 -1.15186 -10.97323 1.000 49.34605 ? 88 SER C CB 1 +ATOM 540 O OG . SER A 1 88 ? 9.67818 -1.14135 -10.00317 1.000 56.69324 ? 88 SER C OG 1 +ATOM 541 N N . PHE A 1 89 ? 7.48832 -2.49465 -13.93184 1.000 35.30590 ? 89 PHE C N 1 +ATOM 542 C CA . PHE A 1 89 ? 6.30360 -2.74297 -14.74352 1.000 34.14002 ? 89 PHE C CA 1 +ATOM 543 C C . PHE A 1 89 ? 5.86917 -4.19780 -14.66851 1.000 36.30048 ? 89 PHE C C 1 +ATOM 544 O O . PHE A 1 89 ? 4.72509 -4.50668 -15.01224 1.000 36.30270 ? 89 PHE C O 1 +ATOM 545 C CB . PHE A 1 89 ? 6.56037 -2.36873 -16.19687 1.000 35.14353 ? 89 PHE C CB 1 +ATOM 546 C CG . PHE A 1 89 ? 5.92055 -1.07538 -16.60547 1.000 36.51184 ? 89 PHE C CG 1 +ATOM 547 C CD1 . PHE A 1 89 ? 4.54355 -0.98672 -16.73925 1.000 38.64776 ? 89 PHE C CD1 1 +ATOM 548 C CD2 . PHE A 1 89 ? 6.68715 0.04387 -16.86478 1.000 36.59275 ? 89 PHE C CD2 1 +ATOM 549 C CE1 . PHE A 1 89 ? 3.93603 0.19618 -17.11574 1.000 41.35121 ? 89 PHE C CE1 1 +ATOM 550 C CE2 . PHE A 1 89 ? 6.08328 1.23782 -17.24720 1.000 34.90688 ? 89 PHE C CE2 1 +ATOM 551 C CZ . PHE A 1 89 ? 4.70897 1.30992 -17.36621 1.000 34.83225 ? 89 PHE C CZ 1 +ATOM 552 N N . ALA A 1 90 ? 6.76659 -5.08456 -14.24688 1.000 40.76511 ? 90 ALA C N 1 +ATOM 553 C CA . ALA A 1 90 ? 6.43875 -6.49692 -14.13838 1.000 40.47307 ? 90 ALA C CA 1 +ATOM 554 C C . ALA A 1 90 ? 5.20149 -6.70229 -13.27945 1.000 37.31640 ? 90 ALA C C 1 +ATOM 555 O O . ALA A 1 90 ? 5.11026 -6.19563 -12.15305 1.000 37.44292 ? 90 ALA C O 1 +ATOM 556 C CB . ALA A 1 90 ? 7.62241 -7.26542 -13.55091 1.000 47.05117 ? 90 ALA C CB 1 +ATOM 557 N N . GLY A 1 91 ? 4.23920 -7.44329 -13.82446 1.000 39.08754 ? 91 GLY C N 1 +ATOM 558 C CA . GLY A 1 91 ? 3.01987 -7.75808 -13.12061 1.000 42.71267 ? 91 GLY C CA 1 +ATOM 559 C C . GLY A 1 91 ? 1.99619 -6.64968 -13.04724 1.000 41.53721 ? 91 GLY C C 1 +ATOM 560 O O . GLY A 1 91 ? 0.89265 -6.88509 -12.54208 1.000 40.70025 ? 91 GLY C O 1 +ATOM 561 N N . LYS A 1 92 ? 2.30302 -5.45028 -13.53172 1.000 33.42862 ? 92 LYS C N 1 +ATOM 562 C CA . LYS A 1 92 ? 1.35570 -4.35877 -13.39500 1.000 29.21866 ? 92 LYS C CA 1 +ATOM 563 C C . LYS A 1 92 ? 0.25615 -4.46919 -14.44344 1.000 31.04970 ? 92 LYS C C 1 +ATOM 564 O O . LYS A 1 92 ? 0.50904 -4.78777 -15.60747 1.000 30.95719 ? 92 LYS C O 1 +ATOM 565 C CB . LYS A 1 92 ? 2.07259 -3.01116 -13.48939 1.000 33.31435 ? 92 LYS C CB 1 +ATOM 566 C CG . LYS A 1 92 ? 2.94052 -2.74872 -12.26514 1.000 38.76116 ? 92 LYS C CG 1 +ATOM 567 C CD . LYS A 1 92 ? 3.30744 -1.29192 -12.10706 1.000 44.29653 ? 92 LYS C CD 1 +ATOM 568 C CE . LYS A 1 92 ? 3.73370 -0.97779 -10.68346 1.000 41.84504 ? 92 LYS C CE 1 +ATOM 569 N NZ . LYS A 1 92 ? 2.60591 -0.97904 -9.71263 1.000 47.98389 ? 92 LYS C NZ 1 +ATOM 570 N N . GLU A 1 93 ? -0.97456 -4.20047 -14.01699 1.000 29.93997 ? 93 GLU C N 1 +ATOM 571 C CA . GLU A 1 93 ? -2.13290 -4.32510 -14.87706 1.000 32.92062 ? 93 GLU C CA 1 +ATOM 572 C C . GLU A 1 93 ? -2.96610 -3.06323 -14.80003 1.000 33.72535 ? 93 GLU C C 1 +ATOM 573 O O . GLU A 1 93 ? -2.83764 -2.25710 -13.87481 1.000 32.87660 ? 93 GLU C O 1 +ATOM 574 C CB . GLU A 1 93 ? -3.00186 -5.51783 -14.47505 1.000 33.88860 ? 93 GLU C CB 1 +ATOM 575 C CG . GLU A 1 93 ? -2.30048 -6.83061 -14.57543 1.000 37.81265 ? 93 GLU C CG 1 +ATOM 576 C CD . GLU A 1 93 ? -3.27528 -7.98805 -14.51828 0.559 47.18010 ? 93 GLU C CD 1 +ATOM 577 O OE1 . GLU A 1 93 ? -3.49546 -8.62299 -15.56778 0.986 51.68832 ? 93 GLU C OE1 1 +ATOM 578 O OE2 . GLU A 1 93 ? -3.82584 -8.24826 -13.42838 0.542 49.23806 ? 93 GLU C OE2 1 +ATOM 579 N N . VAL A 1 94 ? -3.86240 -2.93255 -15.76226 1.000 26.89378 ? 94 VAL C N 1 +ATOM 580 C CA . VAL A 1 94 ? -4.81687 -1.83763 -15.78323 1.000 28.78746 ? 94 VAL C CA 1 +ATOM 581 C C . VAL A 1 94 ? -6.21490 -2.42961 -15.89476 1.000 32.81813 ? 94 VAL C C 1 +ATOM 582 O O . VAL A 1 94 ? -6.43803 -3.39225 -16.64137 1.000 31.19637 ? 94 VAL C O 1 +ATOM 583 C CB . VAL A 1 94 ? -4.50842 -0.85371 -16.93022 1.000 32.21098 ? 94 VAL C CB 1 +ATOM 584 C CG1 . VAL A 1 94 ? -4.44143 -1.57965 -18.25827 1.000 28.04328 ? 94 VAL C CG1 1 +ATOM 585 C CG2 . VAL A 1 94 ? -5.53156 0.29217 -16.95375 1.000 27.46402 ? 94 VAL C CG2 1 +ATOM 586 N N . VAL A 1 95 ? -7.14745 -1.86889 -15.13044 1.000 29.51119 ? 95 VAL C N 1 +ATOM 587 C CA . VAL A 1 95 ? -8.48397 -2.42825 -14.96678 1.000 35.33253 ? 95 VAL C CA 1 +ATOM 588 C C . VAL A 1 95 ? -9.47792 -1.41136 -15.49257 1.000 39.64729 ? 95 VAL C C 1 +ATOM 589 O O . VAL A 1 95 ? -9.49389 -0.26367 -15.03132 1.000 36.46662 ? 95 VAL C O 1 +ATOM 590 C CB . VAL A 1 95 ? -8.77729 -2.76985 -13.49812 1.000 34.10567 ? 95 VAL C CB 1 +ATOM 591 C CG1 . VAL A 1 95 ? -10.23208 -3.16789 -13.33238 1.000 42.82173 ? 95 VAL C CG1 1 +ATOM 592 C CG2 . VAL A 1 95 ? -7.84434 -3.88987 -13.01814 1.000 42.17703 ? 95 VAL C CG2 1 +ATOM 593 N N . PHE A 1 96 ? -10.30729 -1.82668 -16.44385 1.000 36.10209 ? 96 PHE C N 1 +ATOM 594 C CA . PHE A 1 96 ? -11.30324 -0.94900 -17.04667 1.000 38.78752 ? 96 PHE C CA 1 +ATOM 595 C C . PHE A 1 96 ? -12.70062 -1.29031 -16.54450 1.000 45.26773 ? 96 PHE C C 1 +ATOM 596 O O . PHE A 1 96 ? -13.06001 -2.46911 -16.40129 1.000 38.32531 ? 96 PHE C O 1 +ATOM 597 C CB . PHE A 1 96 ? -11.27034 -1.02932 -18.57582 1.000 37.21052 ? 96 PHE C CB 1 +ATOM 598 C CG . PHE A 1 96 ? -9.97096 -0.57887 -19.18680 1.000 38.75660 ? 96 PHE C CG 1 +ATOM 599 C CD1 . PHE A 1 96 ? -9.68586 0.77380 -19.35478 1.000 30.91690 ? 96 PHE C CD1 1 +ATOM 600 C CD2 . PHE A 1 96 ? -9.03050 -1.50617 -19.60174 1.000 35.91747 ? 96 PHE C CD2 1 +ATOM 601 C CE1 . PHE A 1 96 ? -8.50292 1.17598 -19.92430 1.000 33.38600 ? 96 PHE C CE1 1 +ATOM 602 C CE2 . PHE A 1 96 ? -7.83786 -1.10136 -20.17484 1.000 36.52754 ? 96 PHE C CE2 1 +ATOM 603 C CZ . PHE A 1 96 ? -7.57608 0.25025 -20.33671 1.000 40.46543 ? 96 PHE C CZ 1 +ATOM 604 N N . TYR A 1 97 ? -13.49378 -0.24548 -16.31489 1.000 57.56172 ? 97 TYR C N 1 +ATOM 605 C CA . TYR A 1 97 ? -14.84845 -0.37444 -15.79012 1.000 58.75715 ? 97 TYR C CA 1 +ATOM 606 C C . TYR A 1 97 ? -15.89204 -0.04131 -16.84596 1.000 57.15372 ? 97 TYR C C 1 +ATOM 607 O O . TYR A 1 97 ? -15.68806 0.84313 -17.67902 1.000 64.96568 ? 97 TYR C O 1 +ATOM 608 C CB . TYR A 1 97 ? -15.02463 0.52954 -14.56944 1.000 59.04682 ? 97 TYR C CB 1 +ATOM 609 C CG . TYR A 1 97 ? -14.23743 0.05893 -13.37396 1.000 55.07547 ? 97 TYR C CG 1 +ATOM 610 C CD1 . TYR A 1 97 ? -14.78507 -0.84013 -12.47419 1.000 52.13112 ? 97 TYR C CD1 1 +ATOM 611 C CD2 . TYR A 1 97 ? -12.93593 0.49220 -13.15719 1.000 60.47158 ? 97 TYR C CD2 1 +ATOM 612 C CE1 . TYR A 1 97 ? -14.06703 -1.28891 -11.38233 1.000 55.67269 ? 97 TYR C CE1 1 +ATOM 613 C CE2 . TYR A 1 97 ? -12.20940 0.04955 -12.06437 1.000 55.41113 ? 97 TYR C CE2 1 +ATOM 614 C CZ . TYR A 1 97 ? -12.78238 -0.83782 -11.18097 1.000 47.84861 ? 97 TYR C CZ 1 +ATOM 615 O OH . TYR A 1 97 ? -12.06578 -1.28170 -10.09588 1.000 57.53706 ? 97 TYR C OH 1 +ATOM 616 N N . TYR A 1 109 ? -15.44563 -6.11271 -14.34230 1.000 62.22586 ? 109 TYR C N 1 +ATOM 617 C CA . TYR A 1 109 ? -14.29113 -5.37059 -14.83448 1.000 59.19764 ? 109 TYR C CA 1 +ATOM 618 C C . TYR A 1 109 ? -13.41884 -6.21495 -15.76727 1.000 60.82679 ? 109 TYR C C 1 +ATOM 619 O O . TYR A 1 109 ? -13.53952 -7.44159 -15.81202 1.000 56.94135 ? 109 TYR C O 1 +ATOM 620 C CB . TYR A 1 109 ? -13.46352 -4.83845 -13.65308 1.000 54.04131 ? 109 TYR C CB 1 +ATOM 621 C CG . TYR A 1 109 ? -12.79913 -5.89983 -12.78469 1.000 58.51869 ? 109 TYR C CG 1 +ATOM 622 C CD1 . TYR A 1 109 ? -11.55551 -6.43047 -13.12130 1.000 43.85074 ? 109 TYR C CD1 1 +ATOM 623 C CD2 . TYR A 1 109 ? -13.40946 -6.35467 -11.61976 1.000 60.41662 ? 109 TYR C CD2 1 +ATOM 624 C CE1 . TYR A 1 109 ? -10.94490 -7.37773 -12.33165 1.000 49.09087 ? 109 TYR C CE1 1 +ATOM 625 C CE2 . TYR A 1 109 ? -12.80437 -7.30951 -10.82282 1.000 59.74120 ? 109 TYR C CE2 1 +ATOM 626 C CZ . TYR A 1 109 ? -11.57075 -7.81770 -11.18410 1.000 59.48390 ? 109 TYR C CZ 1 +ATOM 627 O OH . TYR A 1 109 ? -10.95819 -8.77146 -10.39899 1.000 70.88405 ? 109 TYR C OH 1 +ATOM 628 N N . GLU A 1 110 ? -12.54034 -5.54350 -16.51047 1.000 57.80494 ? 110 GLU C N 1 +ATOM 629 C CA . GLU A 1 110 ? -11.60017 -6.18782 -17.42102 1.000 54.73652 ? 110 GLU C CA 1 +ATOM 630 C C . GLU A 1 110 ? -10.18635 -5.73598 -17.08162 1.000 48.01737 ? 110 GLU C C 1 +ATOM 631 O O . GLU A 1 110 ? -9.92785 -4.53025 -16.98892 1.000 44.96297 ? 110 GLU C O 1 +ATOM 632 C CB . GLU A 1 110 ? -11.92252 -5.84905 -18.87765 1.000 58.12508 ? 110 GLU C CB 1 +ATOM 633 C CG . GLU A 1 110 ? -12.95436 -6.75509 -19.52313 1.000 68.56317 ? 110 GLU C CG 1 +ATOM 634 C CD . GLU A 1 110 ? -12.77302 -6.83781 -21.02407 1.000 75.31908 ? 110 GLU C CD 1 +ATOM 635 O OE1 . GLU A 1 110 ? -12.80196 -5.77672 -21.68533 1.000 78.26770 ? 110 GLU C OE1 1 +ATOM 636 O OE2 . GLU A 1 110 ? -12.59426 -7.95938 -21.54222 1.000 77.65570 ? 110 GLU C OE2 1 +ATOM 637 N N . SER A 1 111 ? -9.27198 -6.69404 -16.91694 1.000 35.58402 ? 111 SER C N 1 +ATOM 638 C CA . SER A 1 111 ? -7.89559 -6.41607 -16.51408 1.000 38.49711 ? 111 SER C CA 1 +ATOM 639 C C . SER A 1 111 ? -6.90926 -6.86720 -17.58809 1.000 33.87204 ? 111 SER C C 1 +ATOM 640 O O . SER A 1 111 ? -7.02452 -7.97358 -18.12915 1.000 35.25914 ? 111 SER C O 1 +ATOM 641 C CB . SER A 1 111 ? -7.56449 -7.10523 -15.18250 1.000 44.68950 ? 111 SER C CB 1 +ATOM 642 O OG . SER A 1 111 ? -6.28405 -6.71922 -14.70998 1.000 49.85954 ? 111 SER C OG 1 +ATOM 643 N N . PHE A 1 112 ? -5.91422 -6.01258 -17.86799 1.000 27.19794 ? 112 PHE C N 1 +ATOM 644 C CA . PHE A 1 112 ? -4.94971 -6.21923 -18.93948 1.000 29.69617 ? 112 PHE C CA 1 +ATOM 645 C C . PHE A 1 112 ? -3.55084 -5.96177 -18.39509 1.000 33.25404 ? 112 PHE C C 1 +ATOM 646 O O . PHE A 1 112 ? -3.32361 -4.92274 -17.74597 1.000 31.10464 ? 112 PHE C O 1 +ATOM 647 C CB . PHE A 1 112 ? -5.20238 -5.26114 -20.12974 1.000 27.07277 ? 112 PHE C CB 1 +ATOM 648 C CG . PHE A 1 112 ? -6.52101 -5.44413 -20.80082 1.000 30.90768 ? 112 PHE C CG 1 +ATOM 649 C CD1 . PHE A 1 112 ? -7.68152 -4.92875 -20.24485 1.000 31.90867 ? 112 PHE C CD1 1 +ATOM 650 C CD2 . PHE A 1 112 ? -6.60233 -6.11703 -22.01195 1.000 32.92745 ? 112 PHE C CD2 1 +ATOM 651 C CE1 . PHE A 1 112 ? -8.90441 -5.08598 -20.88821 1.000 37.39740 ? 112 PHE C CE1 1 +ATOM 652 C CE2 . PHE A 1 112 ? -7.81211 -6.27601 -22.64881 1.000 32.34566 ? 112 PHE C CE2 1 +ATOM 653 C CZ . PHE A 1 112 ? -8.96448 -5.76826 -22.08976 1.000 36.89328 ? 112 PHE C CZ 1 +ATOM 654 N N . PRO A 1 113 ? -2.57681 -6.83022 -18.67029 1.000 27.46932 ? 113 PRO C N 1 +ATOM 655 C CA . PRO A 1 113 ? -1.18434 -6.47539 -18.37120 1.000 27.39734 ? 113 PRO C CA 1 +ATOM 656 C C . PRO A 1 113 ? -0.72077 -5.32372 -19.25516 1.000 28.44370 ? 113 PRO C C 1 +ATOM 657 O O . PRO A 1 113 ? -1.02201 -5.27608 -20.45219 1.000 29.29309 ? 113 PRO C O 1 +ATOM 658 C CB . PRO A 1 113 ? -0.41047 -7.76598 -18.67799 1.000 30.48701 ? 113 PRO C CB 1 +ATOM 659 C CG . PRO A 1 113 ? -1.29744 -8.52138 -19.63925 1.000 34.59974 ? 113 PRO C CG 1 +ATOM 660 C CD . PRO A 1 113 ? -2.70066 -8.19049 -19.23658 1.000 29.34381 ? 113 PRO C CD 1 +ATOM 661 N N . TRP A 1 114 ? 0.03917 -4.39972 -18.66172 1.000 27.59892 ? 114 TRP C N 1 +ATOM 662 C CA . TRP A 1 114 ? 0.57721 -3.28984 -19.44686 1.000 28.91580 ? 114 TRP C CA 1 +ATOM 663 C C . TRP A 1 114 ? 1.55068 -3.78743 -20.50821 1.000 33.59081 ? 114 TRP C C 1 +ATOM 664 O O . TRP A 1 114 ? 1.47843 -3.38762 -21.67785 1.000 29.27483 ? 114 TRP C O 1 +ATOM 665 C CB . TRP A 1 114 ? 1.27536 -2.28384 -18.53481 1.000 30.36318 ? 114 TRP C CB 1 +ATOM 666 C CG . TRP A 1 114 ? 0.36882 -1.38913 -17.75026 1.000 31.37475 ? 114 TRP C CG 1 +ATOM 667 C CD1 . TRP A 1 114 ? 0.08603 -1.47212 -16.41926 1.000 31.87766 ? 114 TRP C CD1 1 +ATOM 668 C CD2 . TRP A 1 114 ? -0.32512 -0.23100 -18.23666 1.000 31.69373 ? 114 TRP C CD2 1 +ATOM 669 N NE1 . TRP A 1 114 ? -0.75815 -0.45148 -16.04943 1.000 36.72829 ? 114 TRP C NE1 1 +ATOM 670 C CE2 . TRP A 1 114 ? -1.02439 0.32480 -17.14756 1.000 36.25001 ? 114 TRP C CE2 1 +ATOM 671 C CE3 . TRP A 1 114 ? -0.43130 0.37710 -19.49290 1.000 28.22025 ? 114 TRP C CE3 1 +ATOM 672 C CZ2 . TRP A 1 114 ? -1.82260 1.46921 -17.27025 1.000 35.48373 ? 114 TRP C CZ2 1 +ATOM 673 C CZ3 . TRP A 1 114 ? -1.23246 1.52959 -19.61768 1.000 28.38153 ? 114 TRP C CZ3 1 +ATOM 674 C CH2 . TRP A 1 114 ? -1.91240 2.05314 -18.51027 1.000 31.24294 ? 114 TRP C CH2 1 +ATOM 675 N N . PHE A 1 115 ? 2.48180 -4.65342 -20.10901 1.000 32.46271 ? 115 PHE C N 1 +ATOM 676 C CA . PHE A 1 115 ? 3.48916 -5.23472 -20.98105 1.000 26.99544 ? 115 PHE C CA 1 +ATOM 677 C C . PHE A 1 115 ? 3.18385 -6.71395 -21.15776 1.000 27.07116 ? 115 PHE C C 1 +ATOM 678 O O . PHE A 1 115 ? 2.65250 -7.35175 -20.25146 1.000 29.92655 ? 115 PHE C O 1 +ATOM 679 C CB . PHE A 1 115 ? 4.90375 -5.14851 -20.39378 1.000 30.05707 ? 115 PHE C CB 1 +ATOM 680 C CG . PHE A 1 115 ? 5.47166 -3.77519 -20.28576 1.000 37.87629 ? 115 PHE C CG 1 +ATOM 681 C CD1 . PHE A 1 115 ? 4.82186 -2.66947 -20.80408 1.000 38.41935 ? 115 PHE C CD1 1 +ATOM 682 C CD2 . PHE A 1 115 ? 6.71141 -3.60039 -19.68296 1.000 42.26108 ? 115 PHE C CD2 1 +ATOM 683 C CE1 . PHE A 1 115 ? 5.39746 -1.40212 -20.69293 1.000 38.80718 ? 115 PHE C CE1 1 +ATOM 684 C CE2 . PHE A 1 115 ? 7.28271 -2.34813 -19.57946 1.000 42.72364 ? 115 PHE C CE2 1 +ATOM 685 C CZ . PHE A 1 115 ? 6.61793 -1.24974 -20.07973 1.000 44.77328 ? 115 PHE C CZ 1 +ATOM 686 N N . ILE A 1 116 ? 3.53290 -7.25685 -22.31676 1.000 26.54253 ? 116 ILE C N 1 +ATOM 687 C CA . ILE A 1 116 ? 3.36638 -8.69324 -22.54524 1.000 28.79649 ? 116 ILE C CA 1 +ATOM 688 C C . ILE A 1 116 ? 4.68856 -9.42567 -22.64441 1.000 33.27453 ? 116 ILE C C 1 +ATOM 689 O O . ILE A 1 116 ? 4.68910 -10.65459 -22.79567 1.000 31.75528 ? 116 ILE C O 1 +ATOM 690 C CB . ILE A 1 116 ? 2.48960 -8.96669 -23.78130 1.000 32.53004 ? 116 ILE C CB 1 +ATOM 691 C CG1 . ILE A 1 116 ? 3.15314 -8.47817 -25.06067 1.000 34.18673 ? 116 ILE C CG1 1 +ATOM 692 C CG2 . ILE A 1 116 ? 1.11810 -8.29323 -23.60564 1.000 31.63973 ? 116 ILE C CG2 1 +ATOM 693 C CD1 . ILE A 1 116 ? 2.39522 -8.91021 -26.32547 1.000 34.44405 ? 116 ILE C CD1 1 +ATOM 694 N N . LYS A 1 117 ? 5.81518 -8.72463 -22.52804 1.000 33.95841 ? 117 LYS C N 1 +ATOM 695 C CA . LYS A 1 117 ? 7.13273 -9.32833 -22.39459 1.000 32.22474 ? 117 LYS C CA 1 +ATOM 696 C C . LYS A 1 117 ? 7.95847 -8.40758 -21.51759 1.000 40.52078 ? 117 LYS C C 1 +ATOM 697 O O . LYS A 1 117 ? 7.68905 -7.19529 -21.46666 1.000 36.83844 ? 117 LYS C O 1 +ATOM 698 C CB . LYS A 1 117 ? 7.82631 -9.52542 -23.74893 1.000 30.97085 ? 117 LYS C CB 1 +ATOM 699 C CG . LYS A 1 117 ? 8.10388 -8.20575 -24.46748 1.000 45.59838 ? 117 LYS C CG 1 +ATOM 700 C CD . LYS A 1 117 ? 9.16746 -8.32233 -25.54986 1.000 52.74198 ? 117 LYS C CD 1 +ATOM 701 C CE . LYS A 1 117 ? 9.90209 -6.99159 -25.72404 1.000 65.46418 ? 117 LYS C CE 1 +ATOM 702 N NZ . LYS A 1 117 ? 10.79607 -6.72013 -24.57018 1.000 64.15777 ? 117 LYS C NZ 1 +ATOM 703 N N . PRO A 1 118 ? 8.95792 -8.93293 -20.81596 1.000 32.13323 ? 118 PRO C N 1 +ATOM 704 C CA . PRO A 1 118 ? 9.88961 -8.03819 -20.12032 1.000 38.25706 ? 118 PRO C CA 1 +ATOM 705 C C . PRO A 1 118 ? 10.54431 -7.06756 -21.09780 1.000 34.82429 ? 118 PRO C C 1 +ATOM 706 O O . PRO A 1 118 ? 10.79122 -7.38985 -22.26266 1.000 34.43595 ? 118 PRO C O 1 +ATOM 707 C CB . PRO A 1 118 ? 10.91362 -8.99246 -19.49868 1.000 40.65317 ? 118 PRO C CB 1 +ATOM 708 C CG . PRO A 1 118 ? 10.23254 -10.33784 -19.47005 1.000 39.49350 ? 118 PRO C CG 1 +ATOM 709 C CD . PRO A 1 118 ? 9.31379 -10.36193 -20.64461 1.000 31.39847 ? 118 PRO C CD 1 +ATOM 710 N N . ALA A 1 119 ? 10.78617 -5.85141 -20.62283 1.000 41.13729 ? 119 ALA C N 1 +ATOM 711 C CA . ALA A 1 119 ? 11.59272 -4.92203 -21.39384 1.000 38.31093 ? 119 ALA C CA 1 +ATOM 712 C C . ALA A 1 119 ? 12.99793 -5.48702 -21.56159 1.000 45.79021 ? 119 ALA C C 1 +ATOM 713 O O . ALA A 1 119 ? 13.50934 -6.19658 -20.69303 1.000 43.77471 ? 119 ALA C O 1 +ATOM 714 C CB . ALA A 1 119 ? 11.64204 -3.56492 -20.69556 1.000 39.89243 ? 119 ALA C CB 1 +ATOM 715 N N . HIS A 1 120 ? 13.61827 -5.19516 -22.70035 1.000 42.89480 ? 120 HIS C N 1 +ATOM 716 C CA . HIS A 1 120 ? 15.00318 -5.58711 -22.90978 1.000 41.50441 ? 120 HIS C CA 1 +ATOM 717 C C . HIS A 1 120 ? 15.74805 -4.44481 -23.58553 1.000 49.68377 ? 120 HIS C C 1 +ATOM 718 O O . HIS A 1 120 ? 15.15552 -3.45842 -24.02999 1.000 46.30775 ? 120 HIS C O 1 +ATOM 719 C CB . HIS A 1 120 ? 15.12189 -6.88684 -23.71823 1.000 45.39311 ? 120 HIS C CB 1 +ATOM 720 C CG . HIS A 1 120 ? 14.76505 -6.74389 -25.16333 1.000 41.28312 ? 120 HIS C CG 1 +ATOM 721 N ND1 . HIS A 1 120 ? 13.46275 -6.78023 -25.61659 1.000 43.80291 ? 120 HIS C ND1 1 +ATOM 722 C CD2 . HIS A 1 120 ? 15.54276 -6.57945 -26.25996 1.000 39.56978 ? 120 HIS C CD2 1 +ATOM 723 C CE1 . HIS A 1 120 ? 13.45338 -6.63950 -26.93022 1.000 42.19572 ? 120 HIS C CE1 1 +ATOM 724 N NE2 . HIS A 1 120 ? 14.70278 -6.51386 -27.34478 1.000 43.73274 ? 120 HIS C NE2 1 +ATOM 725 N N . SER A 1 121 ? 17.06888 -4.58382 -23.63531 1.000 44.26053 ? 121 SER C N 1 +ATOM 726 C CA . SER A 1 121 ? 17.96042 -3.55579 -24.17063 1.000 45.22311 ? 121 SER C CA 1 +ATOM 727 C C . SER A 1 121 ? 18.70076 -4.11972 -25.36884 1.000 50.74169 ? 121 SER C C 1 +ATOM 728 O O . SER A 1 121 ? 19.68303 -4.86219 -25.20358 1.000 52.32227 ? 121 SER C O 1 +ATOM 729 C CB . SER A 1 121 ? 18.93442 -3.08077 -23.10066 1.000 47.39988 ? 121 SER C CB 1 +ATOM 730 O OG . SER A 1 121 ? 19.76199 -2.03947 -23.58807 1.000 49.94988 ? 121 SER C OG 1 +ATOM 731 N N . PRO A 1 122 ? 18.25297 -3.83372 -26.59291 1.000 47.62783 ? 122 PRO C N 1 +ATOM 732 C CA . PRO A 1 122 ? 19.00782 -4.31610 -27.76559 1.000 50.81626 ? 122 PRO C CA 1 +ATOM 733 C C . PRO A 1 122 ? 20.33223 -3.59613 -27.96069 1.000 58.14727 ? 122 PRO C C 1 +ATOM 734 O O . PRO A 1 122 ? 21.32775 -4.23388 -28.32084 1.000 64.34079 ? 122 PRO C O 1 +ATOM 735 C CB . PRO A 1 122 ? 18.03627 -4.06785 -28.93006 1.000 52.19137 ? 122 PRO C CB 1 +ATOM 736 C CG . PRO A 1 122 ? 17.12111 -2.98568 -28.44811 1.000 54.78247 ? 122 PRO C CG 1 +ATOM 737 C CD . PRO A 1 122 ? 16.97799 -3.19259 -26.96605 1.000 48.02821 ? 122 PRO C CD 1 +ATOM 738 N N . SER A 1 123 ? 20.37355 -2.28591 -27.73531 1.000 59.34092 ? 123 SER C N 1 +ATOM 739 C CA . SER A 1 123 ? 21.58550 -1.49089 -27.86361 1.000 57.03452 ? 123 SER C CA 1 +ATOM 740 C C . SER A 1 123 ? 21.86494 -0.80210 -26.53879 1.000 58.54122 ? 123 SER C C 1 +ATOM 741 O O . SER A 1 123 ? 20.97349 -0.65356 -25.70062 1.000 54.42350 ? 123 SER C O 1 +ATOM 742 C CB . SER A 1 123 ? 21.45409 -0.43171 -28.96816 1.000 55.28004 ? 123 SER C CB 1 +ATOM 743 O OG . SER A 1 123 ? 20.91460 -0.98356 -30.15343 1.000 64.84492 ? 123 SER C OG 1 +ATOM 744 N N . ARG A 1 124 ? 23.10491 -0.36568 -26.34580 1.000 58.88093 ? 124 ARG C N 1 +ATOM 745 C CA . ARG A 1 124 ? 23.38269 0.41962 -25.15423 1.000 58.54001 ? 124 ARG C CA 1 +ATOM 746 C C . ARG A 1 124 ? 22.58122 1.71671 -25.20016 1.000 53.25785 ? 124 ARG C C 1 +ATOM 747 O O . ARG A 1 124 ? 22.45000 2.35264 -26.25031 1.000 50.81308 ? 124 ARG C O 1 +ATOM 748 C CB . ARG A 1 124 ? 24.88562 0.71110 -25.03090 1.000 62.40690 ? 124 ARG C CB 1 +ATOM 749 C CG . ARG A 1 124 ? 25.47170 1.56320 -26.14125 1.000 62.73236 ? 124 ARG C CG 1 +ATOM 750 N N . GLY A 1 125 ? 21.99538 2.07559 -24.06485 1.000 54.97594 ? 125 GLY C N 1 +ATOM 751 C CA . GLY A 1 125 ? 21.15763 3.26239 -23.99798 1.000 50.93425 ? 125 GLY C CA 1 +ATOM 752 C C . GLY A 1 125 ? 19.79536 3.14023 -24.64657 1.000 49.65828 ? 125 GLY C C 1 +ATOM 753 O O . GLY A 1 125 ? 19.06790 4.13556 -24.71133 1.000 44.08508 ? 125 GLY C O 1 +ATOM 754 N N . LEU A 1 126 ? 19.41052 1.95101 -25.11680 1.000 45.02544 ? 126 LEU C N 1 +ATOM 755 C CA . LEU A 1 126 ? 18.14089 1.76732 -25.80419 1.000 41.87236 ? 126 LEU C CA 1 +ATOM 756 C C . LEU A 1 126 ? 17.38741 0.59691 -25.18737 1.000 47.49545 ? 126 LEU C C 1 +ATOM 757 O O . LEU A 1 126 ? 17.97974 -0.44965 -24.90688 1.000 43.12459 ? 126 LEU C O 1 +ATOM 758 C CB . LEU A 1 126 ? 18.35800 1.52577 -27.29599 1.000 43.33517 ? 126 LEU C CB 1 +ATOM 759 C CG . LEU A 1 126 ? 17.13167 1.16324 -28.13161 1.000 47.72942 ? 126 LEU C CG 1 +ATOM 760 C CD1 . LEU A 1 126 ? 16.19675 2.36112 -28.26743 1.000 50.20219 ? 126 LEU C CD1 1 +ATOM 761 C CD2 . LEU A 1 126 ? 17.54835 0.62416 -29.49677 1.000 47.96945 ? 126 LEU C CD2 1 +ATOM 762 N N . TYR A 1 127 ? 16.08024 0.78223 -24.97657 1.000 42.79135 ? 127 TYR C N 1 +ATOM 763 C CA . TYR A 1 127 ? 15.21803 -0.23668 -24.39101 1.000 35.97359 ? 127 TYR C CA 1 +ATOM 764 C C . TYR A 1 127 ? 14.00748 -0.46894 -25.27743 1.000 40.85559 ? 127 TYR C C 1 +ATOM 765 O O . TYR A 1 127 ? 13.43953 0.47340 -25.83847 1.000 38.03958 ? 127 TYR C O 1 +ATOM 766 C CB . TYR A 1 127 ? 14.76661 0.15735 -22.98109 1.000 42.62779 ? 127 TYR C CB 1 +ATOM 767 C CG . TYR A 1 127 ? 15.91392 0.19779 -22.00020 1.000 48.06203 ? 127 TYR C CG 1 +ATOM 768 C CD1 . TYR A 1 127 ? 16.34297 -0.96201 -21.35816 1.000 44.80445 ? 127 TYR C CD1 1 +ATOM 769 C CD2 . TYR A 1 127 ? 16.58691 1.37949 -21.73616 1.000 46.40718 ? 127 TYR C CD2 1 +ATOM 770 C CE1 . TYR A 1 127 ? 17.39534 -0.93757 -20.46801 1.000 42.34055 ? 127 TYR C CE1 1 +ATOM 771 C CE2 . TYR A 1 127 ? 17.64454 1.41566 -20.84743 1.000 43.44708 ? 127 TYR C CE2 1 +ATOM 772 C CZ . TYR A 1 127 ? 18.04889 0.25304 -20.21742 1.000 53.11626 ? 127 TYR C CZ 1 +ATOM 773 O OH . TYR A 1 127 ? 19.10662 0.28462 -19.33234 1.000 49.55932 ? 127 TYR C OH 1 +ATOM 774 N N . SER A 1 128 ? 13.61476 -1.73460 -25.39316 1.000 37.16439 ? 128 SER C N 1 +ATOM 775 C CA . SER A 1 128 ? 12.48640 -2.14362 -26.21291 1.000 42.54230 ? 128 SER C CA 1 +ATOM 776 C C . SER A 1 128 ? 11.42045 -2.70651 -25.28738 1.000 43.61455 ? 128 SER C C 1 +ATOM 777 O O . SER A 1 128 ? 11.73279 -3.46621 -24.36563 1.000 40.79740 ? 128 SER C O 1 +ATOM 778 C CB . SER A 1 128 ? 12.91151 -3.18466 -27.25402 1.000 39.68780 ? 128 SER C CB 1 +ATOM 779 O OG . SER A 1 128 ? 11.83051 -3.56157 -28.08582 1.000 43.61105 ? 128 SER C OG 1 +ATOM 780 N N . VAL A 1 129 ? 10.17409 -2.30447 -25.50941 1.000 37.63261 ? 129 VAL C N 1 +ATOM 781 C CA . VAL A 1 129 ? 9.04944 -2.75643 -24.70403 1.000 38.97593 ? 129 VAL C CA 1 +ATOM 782 C C . VAL A 1 129 ? 7.94891 -3.20102 -25.64934 1.000 34.12716 ? 129 VAL C C 1 +ATOM 783 O O . VAL A 1 129 ? 7.88728 -2.78449 -26.80797 1.000 38.50350 ? 129 VAL C O 1 +ATOM 784 C CB . VAL A 1 129 ? 8.52338 -1.65868 -23.75290 1.000 42.52539 ? 129 VAL C CB 1 +ATOM 785 C CG1 . VAL A 1 129 ? 9.60982 -1.20096 -22.80698 1.000 42.71456 ? 129 VAL C CG1 1 +ATOM 786 C CG2 . VAL A 1 129 ? 7.99813 -0.48563 -24.55801 1.000 34.80721 ? 129 VAL C CG2 1 +ATOM 787 N N . HIS A 1 130 ? 7.06653 -4.05667 -25.14721 1.000 32.12420 ? 130 HIS C N 1 +ATOM 788 C CA . HIS A 1 130 ? 5.91234 -4.46996 -25.93364 1.000 33.26699 ? 130 HIS C CA 1 +ATOM 789 C C . HIS A 1 130 ? 4.65635 -4.14883 -25.13800 1.000 36.89880 ? 130 HIS C C 1 +ATOM 790 O O . HIS A 1 130 ? 4.20492 -4.92434 -24.29009 1.000 30.85040 ? 130 HIS C O 1 +ATOM 791 C CB . HIS A 1 130 ? 5.97074 -5.94557 -26.32765 1.000 38.22425 ? 130 HIS C CB 1 +ATOM 792 C CG . HIS A 1 130 ? 5.10426 -6.26513 -27.50426 1.000 41.05461 ? 130 HIS C CG 1 +ATOM 793 N ND1 . HIS A 1 130 ? 5.40960 -7.25206 -28.41644 1.000 39.64785 ? 130 HIS C ND1 1 +ATOM 794 C CD2 . HIS A 1 130 ? 3.95393 -5.69256 -27.93687 1.000 35.72456 ? 130 HIS C CD2 1 +ATOM 795 C CE1 . HIS A 1 130 ? 4.47053 -7.29469 -29.34445 1.000 43.58532 ? 130 HIS C CE1 1 +ATOM 796 N NE2 . HIS A 1 130 ? 3.57275 -6.36153 -29.07489 1.000 42.67000 ? 130 HIS C NE2 1 +ATOM 797 N N . ILE A 1 131 ? 4.08282 -2.97480 -25.41012 1.000 31.88182 ? 131 ILE C N 1 +ATOM 798 C CA . ILE A 1 131 ? 2.79138 -2.64797 -24.83447 1.000 27.54142 ? 131 ILE C CA 1 +ATOM 799 C C . ILE A 1 131 ? 1.75614 -3.62885 -25.33615 1.000 30.98930 ? 131 ILE C C 1 +ATOM 800 O O . ILE A 1 131 ? 1.74485 -4.00054 -26.51444 1.000 37.82457 ? 131 ILE C O 1 +ATOM 801 C CB . ILE A 1 131 ? 2.37816 -1.21497 -25.20464 1.000 32.36377 ? 131 ILE C CB 1 +ATOM 802 C CG1 . ILE A 1 131 ? 3.43683 -0.21640 -24.73377 1.000 43.60784 ? 131 ILE C CG1 1 +ATOM 803 C CG2 . ILE A 1 131 ? 0.98923 -0.91092 -24.65103 1.000 31.17331 ? 131 ILE C CG2 1 +ATOM 804 C CD1 . ILE A 1 131 ? 3.67395 -0.25276 -23.26901 1.000 45.34401 ? 131 ILE C CD1 1 +ATOM 805 N N . ASN A 1 132 ? 0.87194 -4.03921 -24.44224 1.000 29.40453 ? 132 ASN C N 1 +ATOM 806 C CA . ASN A 1 132 ? -0.20804 -4.94178 -24.78520 1.000 32.39558 ? 132 ASN C CA 1 +ATOM 807 C C . ASN A 1 132 ? -0.95440 -4.42603 -26.01771 1.000 37.11501 ? 132 ASN C C 1 +ATOM 808 O O . ASN A 1 132 ? -1.47093 -3.29587 -25.99683 1.000 30.88127 ? 132 ASN C O 1 +ATOM 809 C CB . ASN A 1 132 ? -1.15176 -5.05811 -23.59991 1.000 31.82589 ? 132 ASN C CB 1 +ATOM 810 C CG . ASN A 1 132 ? -2.12855 -6.20367 -23.74264 1.000 32.38638 ? 132 ASN C CG 1 +ATOM 811 O OD1 . ASN A 1 132 ? -2.52907 -6.57012 -24.84649 1.000 31.57061 ? 132 ASN C OD1 1 +ATOM 812 N ND2 . ASN A 1 132 ? -2.52950 -6.76120 -22.61958 1.000 26.59602 ? 132 ASN C ND2 1 +ATOM 813 N N . PRO A 1 133 ? -1.01018 -5.19760 -27.10594 1.000 31.66587 ? 133 PRO C N 1 +ATOM 814 C CA . PRO A 1 133 ? -1.76228 -4.73733 -28.27993 1.000 29.93135 ? 133 PRO C CA 1 +ATOM 815 C C . PRO A 1 133 ? -3.20726 -4.41067 -27.96704 1.000 29.95382 ? 133 PRO C C 1 +ATOM 816 O O . PRO A 1 133 ? -3.80754 -3.59996 -28.67937 1.000 33.82228 ? 133 PRO C O 1 +ATOM 817 C CB . PRO A 1 133 ? -1.65558 -5.92217 -29.25725 1.000 46.02432 ? 133 PRO C CB 1 +ATOM 818 C CG . PRO A 1 133 ? -0.51518 -6.77534 -28.73598 1.000 44.03069 ? 133 PRO C CG 1 +ATOM 819 C CD . PRO A 1 133 ? -0.53285 -6.59135 -27.25888 1.000 40.56237 ? 133 PRO C CD 1 +ATOM 820 N N . TYR A 1 134 ? -3.79814 -5.02971 -26.93913 1.000 29.84804 ? 134 TYR C N 1 +ATOM 821 C CA . TYR A 1 134 ? -5.18216 -4.72626 -26.60318 1.000 30.60392 ? 134 TYR C CA 1 +ATOM 822 C C . TYR A 1 134 ? -5.34549 -3.36358 -25.94761 1.000 29.20419 ? 134 TYR C C 1 +ATOM 823 O O . TYR A 1 134 ? -6.48186 -2.89351 -25.81188 1.000 33.50632 ? 134 TYR C O 1 +ATOM 824 C CB . TYR A 1 134 ? -5.75683 -5.80412 -25.69383 1.000 37.04778 ? 134 TYR C CB 1 +ATOM 825 C CG . TYR A 1 134 ? -6.09428 -7.02840 -26.47881 1.000 37.82623 ? 134 TYR C CG 1 +ATOM 826 C CD1 . TYR A 1 134 ? -7.22830 -7.06630 -27.29140 1.000 36.34609 ? 134 TYR C CD1 1 +ATOM 827 C CD2 . TYR A 1 134 ? -5.26733 -8.14348 -26.44112 1.000 34.91118 ? 134 TYR C CD2 1 +ATOM 828 C CE1 . TYR A 1 134 ? -7.53744 -8.21240 -28.03635 1.000 39.01516 ? 134 TYR C CE1 1 +ATOM 829 C CE2 . TYR A 1 134 ? -5.56497 -9.28079 -27.17622 1.000 35.87555 ? 134 TYR C CE2 1 +ATOM 830 C CZ . TYR A 1 134 ? -6.69000 -9.30856 -27.97188 1.000 39.32941 ? 134 TYR C CZ 1 +ATOM 831 O OH . TYR A 1 134 ? -6.96999 -10.45776 -28.69909 1.000 40.18787 ? 134 TYR C OH 1 +ATOM 832 N N . LEU A 1 135 ? -4.25632 -2.74499 -25.52181 1.000 29.75398 ? 135 LEU C N 1 +ATOM 833 C CA . LEU A 1 135 ? -4.35215 -1.38516 -25.00945 1.000 33.11664 ? 135 LEU C CA 1 +ATOM 834 C C . LEU A 1 135 ? -4.16926 -0.33953 -26.09007 1.000 32.52121 ? 135 LEU C C 1 +ATOM 835 O O . LEU A 1 135 ? -4.46950 0.84007 -25.84158 1.000 29.97234 ? 135 LEU C O 1 +ATOM 836 C CB . LEU A 1 135 ? -3.32276 -1.15086 -23.89705 1.000 33.29397 ? 135 LEU C CB 1 +ATOM 837 C CG . LEU A 1 135 ? -3.45995 -2.06457 -22.67046 1.000 32.85010 ? 135 LEU C CG 1 +ATOM 838 C CD1 . LEU A 1 135 ? -2.32156 -1.82637 -21.65858 1.000 32.30417 ? 135 LEU C CD1 1 +ATOM 839 C CD2 . LEU A 1 135 ? -4.82982 -1.92479 -22.02159 1.000 34.74867 ? 135 LEU C CD2 1 +ATOM 840 N N . ILE A 1 136 ? -3.68850 -0.72549 -27.27624 1.000 31.11730 ? 136 ILE C N 1 +ATOM 841 C CA A ILE A 1 136 ? -3.45533 0.25140 -28.34526 0.474 30.25576 ? 136 ILE C CA 1 +ATOM 842 C CA B ILE A 1 136 ? -3.45507 0.25364 -28.34219 0.526 29.97055 ? 136 ILE C CA 1 +ATOM 843 C C . ILE A 1 136 ? -4.73439 1.00292 -28.70942 1.000 32.04191 ? 136 ILE C C 1 +ATOM 844 O O . ILE A 1 136 ? -4.66113 2.21860 -28.95343 1.000 30.82889 ? 136 ILE C O 1 +ATOM 845 C CB A ILE A 1 136 ? -2.79225 -0.42182 -29.55038 0.474 34.98842 ? 136 ILE C CB 1 +ATOM 846 C CB B ILE A 1 136 ? -2.78231 -0.41392 -29.54529 0.526 35.01896 ? 136 ILE C CB 1 +ATOM 847 C CG1 A ILE A 1 136 ? -1.54034 -1.18780 -29.11646 0.474 37.64880 ? 136 ILE C CG1 1 +ATOM 848 C CG1 B ILE A 1 136 ? -1.39308 -0.92612 -29.16997 0.526 37.63389 ? 136 ILE C CG1 1 +ATOM 849 C CG2 A ILE A 1 136 ? -2.45846 0.60324 -30.63682 0.474 35.50804 ? 136 ILE C CG2 1 +ATOM 850 C CG2 B ILE A 1 136 ? -2.68474 0.54679 -30.72462 0.526 35.59705 ? 136 ILE C CG2 1 +ATOM 851 C CD1 A ILE A 1 136 ? -0.35806 -0.30200 -28.83030 0.474 38.29302 ? 136 ILE C CD1 1 +ATOM 852 C CD1 B ILE A 1 136 ? -0.66969 -1.55856 -30.32529 0.526 37.90771 ? 136 ILE C CD1 1 +ATOM 853 N N . PRO A 1 137 ? -5.91182 0.36839 -28.77498 1.000 30.41348 ? 137 PRO C N 1 +ATOM 854 C CA . PRO A 1 137 ? -7.13956 1.12404 -29.09483 1.000 33.46474 ? 137 PRO C CA 1 +ATOM 855 C C . PRO A 1 137 ? -7.49595 2.19407 -28.08036 1.000 32.29452 ? 137 PRO C C 1 +ATOM 856 O O . PRO A 1 137 ? -8.37478 3.01973 -28.36730 1.000 35.67422 ? 137 PRO C O 1 +ATOM 857 C CB . PRO A 1 137 ? -8.22214 0.04270 -29.12946 1.000 40.31651 ? 137 PRO C CB 1 +ATOM 858 C CG . PRO A 1 137 ? -7.49667 -1.18661 -29.46684 1.000 35.60814 ? 137 PRO C CG 1 +ATOM 859 C CD . PRO A 1 137 ? -6.16509 -1.08910 -28.80176 1.000 31.51228 ? 137 PRO C CD 1 +ATOM 860 N N . PHE A 1 138 ? -6.88143 2.19749 -26.90129 1.000 27.55708 ? 138 PHE C N 1 +ATOM 861 C CA . PHE A 1 138 ? -7.12495 3.29802 -25.97708 1.000 31.57446 ? 138 PHE C CA 1 +ATOM 862 C C . PHE A 1 138 ? -6.27834 4.51161 -26.29164 1.000 33.64959 ? 138 PHE C C 1 +ATOM 863 O O . PHE A 1 138 ? -6.42560 5.54404 -25.61892 1.000 30.26518 ? 138 PHE C O 1 +ATOM 864 C CB . PHE A 1 138 ? -6.87330 2.85563 -24.53615 1.000 26.99285 ? 138 PHE C CB 1 +ATOM 865 C CG . PHE A 1 138 ? -7.82392 1.80218 -24.06469 1.000 29.17771 ? 138 PHE C CG 1 +ATOM 866 C CD1 . PHE A 1 138 ? -9.05508 2.15016 -23.51982 1.000 28.69717 ? 138 PHE C CD1 1 +ATOM 867 C CD2 . PHE A 1 138 ? -7.49715 0.46187 -24.18345 1.000 32.04608 ? 138 PHE C CD2 1 +ATOM 868 C CE1 . PHE A 1 138 ? -9.94092 1.17314 -23.10217 1.000 31.28302 ? 138 PHE C CE1 1 +ATOM 869 C CE2 . PHE A 1 138 ? -8.37046 -0.51384 -23.76846 1.000 36.42448 ? 138 PHE C CE2 1 +ATOM 870 C CZ . PHE A 1 138 ? -9.58565 -0.16759 -23.22738 1.000 30.50063 ? 138 PHE C CZ 1 +ATOM 871 N N . PHE A 1 139 ? -5.41065 4.42570 -27.29784 1.000 27.57946 ? 139 PHE C N 1 +ATOM 872 C CA . PHE A 1 139 ? -4.50926 5.52644 -27.60740 1.000 31.05350 ? 139 PHE C CA 1 +ATOM 873 C C . PHE A 1 139 ? -4.54906 6.00289 -29.05206 1.000 35.01891 ? 139 PHE C C 1 +ATOM 874 O O . PHE A 1 139 ? -4.02639 7.09522 -29.32741 1.000 32.80887 ? 139 PHE C O 1 +ATOM 875 C CB . PHE A 1 139 ? -3.06977 5.14114 -27.23619 1.000 31.16336 ? 139 PHE C CB 1 +ATOM 876 C CG . PHE A 1 139 ? -2.90036 4.83869 -25.77336 1.000 33.14822 ? 139 PHE C CG 1 +ATOM 877 C CD1 . PHE A 1 139 ? -3.13068 5.82604 -24.81591 1.000 29.64114 ? 139 PHE C CD1 1 +ATOM 878 C CD2 . PHE A 1 139 ? -2.53781 3.56693 -25.35271 1.000 34.11175 ? 139 PHE C CD2 1 +ATOM 879 C CE1 . PHE A 1 139 ? -2.98459 5.55442 -23.45879 1.000 28.91729 ? 139 PHE C CE1 1 +ATOM 880 C CE2 . PHE A 1 139 ? -2.38801 3.28573 -24.00379 1.000 39.15058 ? 139 PHE C CE2 1 +ATOM 881 C CZ . PHE A 1 139 ? -2.60605 4.27509 -23.05317 1.000 34.17590 ? 139 PHE C CZ 1 +ATOM 882 N N . ILE A 1 140 ? -5.17396 5.25563 -29.97126 1.000 36.11393 ? 140 ILE C N 1 +ATOM 883 C CA . ILE A 1 140 ? -5.30446 5.66314 -31.36587 1.000 38.30110 ? 140 ILE C CA 1 +ATOM 884 C C . ILE A 1 140 ? -6.73269 5.40490 -31.83646 1.000 35.07464 ? 140 ILE C C 1 +ATOM 885 O O . ILE A 1 140 ? -7.52145 4.73470 -31.17244 1.000 34.55364 ? 140 ILE C O 1 +ATOM 886 C CB . ILE A 1 140 ? -4.29785 4.95271 -32.30123 1.000 47.16616 ? 140 ILE C CB 1 +ATOM 887 C CG1 . ILE A 1 140 ? -4.41803 3.43679 -32.18893 1.000 46.08255 ? 140 ILE C CG1 1 +ATOM 888 C CG2 . ILE A 1 140 ? -2.87053 5.41718 -32.02730 1.000 51.68051 ? 140 ILE C CG2 1 +ATOM 889 C CD1 . ILE A 1 140 ? -3.78443 2.69287 -33.34872 1.000 50.57291 ? 140 ILE C CD1 1 +ATOM 890 N N . GLY A 1 141 ? -7.05399 5.95070 -33.00940 1.000 34.48974 ? 141 GLY C N 1 +ATOM 891 C CA . GLY A 1 141 ? -8.38917 5.82148 -33.56794 1.000 37.06974 ? 141 GLY C CA 1 +ATOM 892 C C . GLY A 1 141 ? -9.47527 6.34981 -32.66190 1.000 36.77166 ? 141 GLY C C 1 +ATOM 893 O O . GLY A 1 141 ? -10.60204 5.84544 -32.68668 1.000 35.40694 ? 141 GLY C O 1 +ATOM 894 N N . LEU A 1 142 ? -9.15869 7.33711 -31.83498 1.000 37.55718 ? 142 LEU C N 1 +ATOM 895 C CA . LEU A 1 142 ? -10.13022 7.91668 -30.92674 1.000 37.15177 ? 142 LEU C CA 1 +ATOM 896 C C . LEU A 1 142 ? -10.85408 9.03978 -31.65775 1.000 41.26761 ? 142 LEU C C 1 +ATOM 897 O O . LEU A 1 142 ? -10.22002 9.89278 -32.28329 1.000 39.20546 ? 142 LEU C O 1 +ATOM 898 C CB . LEU A 1 142 ? -9.44499 8.44296 -29.66134 1.000 34.98875 ? 142 LEU C CB 1 +ATOM 899 C CG . LEU A 1 142 ? -8.56416 7.45324 -28.88262 1.000 31.59808 ? 142 LEU C CG 1 +ATOM 900 C CD1 . LEU A 1 142 ? -7.67973 8.19431 -27.89029 1.000 39.80034 ? 142 LEU C CD1 1 +ATOM 901 C CD2 . LEU A 1 142 ? -9.43027 6.43315 -28.16080 1.000 36.98029 ? 142 LEU C CD2 1 +ATOM 902 N N . GLN A 1 143 ? -12.17623 9.02348 -31.60732 1.000 39.64330 ? 143 GLN C N 1 +ATOM 903 C CA . GLN A 1 143 ? -12.95647 10.02616 -32.30713 1.000 42.84013 ? 143 GLN C CA 1 +ATOM 904 C C . GLN A 1 143 ? -13.79968 10.87335 -31.37322 1.000 46.89610 ? 143 GLN C C 1 +ATOM 905 O O . GLN A 1 143 ? -14.29542 11.92742 -31.79272 1.000 43.88485 ? 143 GLN C O 1 +ATOM 906 C CB . GLN A 1 143 ? -13.84213 9.35229 -33.36554 1.000 45.46247 ? 143 GLN C CB 1 +ATOM 907 C CG . GLN A 1 143 ? -13.01562 8.53559 -34.34924 1.000 47.16558 ? 143 GLN C CG 1 +ATOM 908 C CD . GLN A 1 143 ? -13.85874 7.69006 -35.27072 1.000 58.93128 ? 143 GLN C CD 1 +ATOM 909 O OE1 . GLN A 1 143 ? -14.60525 6.81657 -34.82559 1.000 59.92911 ? 143 GLN C OE1 1 +ATOM 910 N NE2 . GLN A 1 143 ? -13.74405 7.94296 -36.56974 1.000 63.42279 ? 143 GLN C NE2 1 +ATOM 911 N N . ASN A 1 144 ? -13.95476 10.45245 -30.12497 1.000 41.40608 ? 144 ASN C N 1 +ATOM 912 C CA . ASN A 1 144 ? -14.61002 11.22413 -29.08440 1.000 41.04802 ? 144 ASN C CA 1 +ATOM 913 C C . ASN A 1 144 ? -14.24434 10.58654 -27.75483 1.000 35.18421 ? 144 ASN C C 1 +ATOM 914 O O . ASN A 1 144 ? -13.53344 9.57498 -27.70578 1.000 34.37435 ? 144 ASN C O 1 +ATOM 915 C CB . ASN A 1 144 ? -16.12813 11.29170 -29.29431 1.000 54.97001 ? 144 ASN C CB 1 +ATOM 916 C CG . ASN A 1 144 ? -16.77041 9.91668 -29.38690 1.000 55.22135 ? 144 ASN C CG 1 +ATOM 917 O OD1 . ASN A 1 144 ? -16.53169 9.04285 -28.55531 1.000 46.43428 ? 144 ASN C OD1 1 +ATOM 918 N ND2 . ASN A 1 144 ? -17.59342 9.72267 -30.41017 1.000 63.91544 ? 144 ASN C ND2 1 +ATOM 919 N N . ARG A 1 145 ? -14.72963 11.19869 -26.67454 1.000 33.24770 ? 145 ARG C N 1 +ATOM 920 C CA . ARG A 1 145 ? -14.47666 10.74351 -25.30951 1.000 34.44893 ? 145 ARG C CA 1 +ATOM 921 C C . ARG A 1 145 ? -12.99339 10.46256 -25.08790 1.000 32.67894 ? 145 ARG C C 1 +ATOM 922 O O . ARG A 1 145 ? -12.59273 9.38748 -24.64018 1.000 31.61920 ? 145 ARG C O 1 +ATOM 923 C CB . ARG A 1 145 ? -15.33622 9.51664 -24.98325 1.000 35.24298 ? 145 ARG C CB 1 +ATOM 924 C CG . ARG A 1 145 ? -16.83003 9.82593 -25.06552 1.000 36.57242 ? 145 ARG C CG 1 +ATOM 925 C CD . ARG A 1 145 ? -17.67597 8.60053 -24.74041 1.000 47.35855 ? 145 ARG C CD 1 +ATOM 926 N NE . ARG A 1 145 ? -17.85639 8.43979 -23.29915 1.000 56.13306 ? 145 ARG C NE 1 +ATOM 927 N N . PHE A 1 146 ? -12.15820 11.45001 -25.40995 1.000 30.98444 ? 146 PHE C N 1 +ATOM 928 C CA . PHE A 1 146 ? -10.72706 11.28726 -25.22722 1.000 30.01897 ? 146 PHE C CA 1 +ATOM 929 C C . PHE A 1 146 ? -10.18828 12.48025 -24.44776 1.000 29.50655 ? 146 PHE C C 1 +ATOM 930 O O . PHE A 1 146 ? -10.79560 13.55019 -24.42334 1.000 31.41003 ? 146 PHE C O 1 +ATOM 931 C CB . PHE A 1 146 ? -9.98624 11.12464 -26.58329 1.000 30.44386 ? 146 PHE C CB 1 +ATOM 932 C CG . PHE A 1 146 ? -10.10168 12.32396 -27.48684 1.000 31.63695 ? 146 PHE C CG 1 +ATOM 933 C CD1 . PHE A 1 146 ? -9.20475 13.38102 -27.38407 1.000 31.27051 ? 146 PHE C CD1 1 +ATOM 934 C CD2 . PHE A 1 146 ? -11.09623 12.38526 -28.44673 1.000 34.57725 ? 146 PHE C CD2 1 +ATOM 935 C CE1 . PHE A 1 146 ? -9.31504 14.49136 -28.21115 1.000 36.76283 ? 146 PHE C CE1 1 +ATOM 936 C CE2 . PHE A 1 146 ? -11.20588 13.49667 -29.28970 1.000 37.34105 ? 146 PHE C CE2 1 +ATOM 937 C CZ . PHE A 1 146 ? -10.30994 14.54689 -29.16036 1.000 40.54960 ? 146 PHE C CZ 1 +ATOM 938 N N . THR A 1 147 ? -9.07209 12.24167 -23.77045 1.000 28.92835 ? 147 THR C N 1 +ATOM 939 C CA . THR A 1 147 ? -8.37305 13.21226 -22.93684 1.000 30.12178 ? 147 THR C CA 1 +ATOM 940 C C . THR A 1 147 ? -7.10507 13.64651 -23.65828 1.000 26.53826 ? 147 THR C C 1 +ATOM 941 O O . THR A 1 147 ? -6.35571 12.80157 -24.16722 1.000 30.67129 ? 147 THR C O 1 +ATOM 942 C CB . THR A 1 147 ? -8.00722 12.56998 -21.59052 1.000 31.13456 ? 147 THR C CB 1 +ATOM 943 O OG1 . THR A 1 147 ? -9.19294 12.17256 -20.88262 1.000 27.96168 ? 147 THR C OG1 1 +ATOM 944 C CG2 . THR A 1 147 ? -7.17339 13.49535 -20.73449 1.000 28.96754 ? 147 THR C CG2 1 +ATOM 945 N N . GLN A 1 148 ? -6.82382 14.95450 -23.67821 1.000 26.71363 ? 148 GLN C N 1 +ATOM 946 C CA . GLN A 1 148 ? -5.59421 15.40505 -24.30653 1.000 29.12394 ? 148 GLN C CA 1 +ATOM 947 C C . GLN A 1 148 ? -4.92032 16.46018 -23.44209 1.000 26.85983 ? 148 GLN C C 1 +ATOM 948 O O . GLN A 1 148 ? -5.58821 17.24410 -22.75965 1.000 29.51551 ? 148 GLN C O 1 +ATOM 949 C CB . GLN A 1 148 ? -5.83574 15.95402 -25.71751 1.000 30.49330 ? 148 GLN C CB 1 +ATOM 950 C CG . GLN A 1 148 ? -6.86578 17.06249 -25.79604 1.000 37.07651 ? 148 GLN C CG 1 +ATOM 951 C CD . GLN A 1 148 ? -7.08938 17.50733 -27.22420 1.000 43.65096 ? 148 GLN C CD 1 +ATOM 952 O OE1 . GLN A 1 148 ? -6.17724 17.45578 -28.04188 1.000 47.97918 ? 148 GLN C OE1 1 +ATOM 953 N NE2 . GLN A 1 148 ? -8.30080 17.95235 -27.53026 1.000 44.98079 ? 148 GLN C NE2 1 +ATOM 954 N N . PHE A 1 149 ? -3.58672 16.41470 -23.43726 1.000 30.11040 ? 149 PHE C N 1 +ATOM 955 C CA . PHE A 1 149 ? -2.75609 17.41142 -22.76491 1.000 28.87261 ? 149 PHE C CA 1 +ATOM 956 C C . PHE A 1 149 ? -1.37698 17.38668 -23.41293 1.000 27.22825 ? 149 PHE C C 1 +ATOM 957 O O . PHE A 1 149 ? -0.97758 16.39521 -24.03225 1.000 29.02626 ? 149 PHE C O 1 +ATOM 958 C CB . PHE A 1 149 ? -2.65718 17.13661 -21.25822 1.000 23.07678 ? 149 PHE C CB 1 +ATOM 959 C CG . PHE A 1 149 ? -2.29777 15.71082 -20.92459 1.000 28.31040 ? 149 PHE C CG 1 +ATOM 960 C CD1 . PHE A 1 149 ? -3.28666 14.74669 -20.81613 1.000 25.37983 ? 149 PHE C CD1 1 +ATOM 961 C CD2 . PHE A 1 149 ? -0.97770 15.34064 -20.72130 1.000 28.69953 ? 149 PHE C CD2 1 +ATOM 962 C CE1 . PHE A 1 149 ? -2.96273 13.42313 -20.51077 1.000 24.55991 ? 149 PHE C CE1 1 +ATOM 963 C CE2 . PHE A 1 149 ? -0.64748 14.02810 -20.41301 1.000 30.30020 ? 149 PHE C CE2 1 +ATOM 964 C CZ . PHE A 1 149 ? -1.64643 13.07299 -20.30731 1.000 27.96766 ? 149 PHE C CZ 1 +ATOM 965 N N . ARG A 1 150 ? -0.64993 18.49303 -23.26932 1.000 27.34383 ? 150 ARG C N 1 +ATOM 966 C CA . ARG A 1 150 ? 0.72145 18.51261 -23.74103 1.000 25.52077 ? 150 ARG C CA 1 +ATOM 967 C C . ARG A 1 150 ? 1.65269 17.93848 -22.68662 1.000 25.30713 ? 150 ARG C C 1 +ATOM 968 O O . ARG A 1 150 ? 1.44108 18.10997 -21.48053 1.000 28.17045 ? 150 ARG C O 1 +ATOM 969 C CB . ARG A 1 150 ? 1.14753 19.93327 -24.07546 1.000 28.01511 ? 150 ARG C CB 1 +ATOM 970 C CG . ARG A 1 150 ? 0.31804 20.56154 -25.17113 1.000 37.81803 ? 150 ARG C CG 1 +ATOM 971 C CD . ARG A 1 150 ? 0.70763 20.03704 -26.54082 1.000 45.44051 ? 150 ARG C CD 1 +ATOM 972 N NE . ARG A 1 150 ? -0.22000 20.51742 -27.56051 1.000 53.83788 ? 150 ARG C NE 1 +ATOM 973 C CZ . ARG A 1 150 ? -0.12939 20.23468 -28.85478 1.000 62.69523 ? 150 ARG C CZ 1 +ATOM 974 N NH1 . ARG A 1 150 ? 0.85811 19.47116 -29.30272 1.000 64.74926 ? 150 ARG C NH1 1 +ATOM 975 N NH2 . ARG A 1 150 ? -1.02629 20.72264 -29.70101 1.000 64.01878 ? 150 ARG C NH2 1 +ATOM 976 N N . LEU A 1 151 ? 2.70187 17.25981 -23.15489 1.000 28.43474 ? 151 LEU C N 1 +ATOM 977 C CA . LEU A 1 151 ? 3.66110 16.66991 -22.22718 1.000 25.68160 ? 151 LEU C CA 1 +ATOM 978 C C . LEU A 1 151 ? 4.27214 17.73950 -21.33287 1.000 29.24565 ? 151 LEU C C 1 +ATOM 979 O O . LEU A 1 151 ? 4.51107 17.50845 -20.14046 1.000 31.17355 ? 151 LEU C O 1 +ATOM 980 C CB . LEU A 1 151 ? 4.73564 15.92159 -23.00833 1.000 27.75583 ? 151 LEU C CB 1 +ATOM 981 C CG . LEU A 1 151 ? 5.87014 15.31776 -22.18552 1.000 35.58645 ? 151 LEU C CG 1 +ATOM 982 C CD1 . LEU A 1 151 ? 5.31348 14.33553 -21.18530 1.000 37.34158 ? 151 LEU C CD1 1 +ATOM 983 C CD2 . LEU A 1 151 ? 6.90213 14.66318 -23.09806 1.000 33.54192 ? 151 LEU C CD2 1 +ATOM 984 N N . SER A 1 152 ? 4.48544 18.93160 -21.88594 1.000 29.61432 ? 152 SER C N 1 +ATOM 985 C CA . SER A 1 152 ? 5.00612 20.04577 -21.09963 1.000 30.25910 ? 152 SER C CA 1 +ATOM 986 C C . SER A 1 152 ? 4.16817 20.32087 -19.85517 1.000 34.44262 ? 152 SER C C 1 +ATOM 987 O O . SER A 1 152 ? 4.69233 20.83745 -18.86006 1.000 31.44827 ? 152 SER C O 1 +ATOM 988 C CB . SER A 1 152 ? 5.07436 21.30097 -21.96722 1.000 31.49899 ? 152 SER C CB 1 +ATOM 989 O OG . SER A 1 152 ? 3.80646 21.64303 -22.48437 1.000 34.84982 ? 152 SER C OG 1 +ATOM 990 N N . GLU A 1 153 ? 2.86672 19.98077 -19.87794 1.000 27.63304 ? 153 GLU C N 1 +ATOM 991 C CA . GLU A 1 153 ? 2.02115 20.27811 -18.72100 1.000 26.29551 ? 153 GLU C CA 1 +ATOM 992 C C . GLU A 1 153 ? 2.34435 19.38303 -17.53760 1.000 32.45962 ? 153 GLU C C 1 +ATOM 993 O O . GLU A 1 153 ? 2.17255 19.79359 -16.38414 1.000 30.29219 ? 153 GLU C O 1 +ATOM 994 C CB . GLU A 1 153 ? 0.53412 20.11345 -19.06052 1.000 27.09425 ? 153 GLU C CB 1 +ATOM 995 C CG . GLU A 1 153 ? 0.05187 21.00913 -20.18616 1.000 27.74061 ? 153 GLU C CG 1 +ATOM 996 C CD . GLU A 1 153 ? -1.43177 20.81021 -20.48513 1.000 28.21121 ? 153 GLU C CD 1 +ATOM 997 O OE1 . GLU A 1 153 ? -1.77880 20.52837 -21.65414 1.000 33.05878 ? 153 GLU C OE1 1 +ATOM 998 O OE2 . GLU A 1 153 ? -2.24517 20.93929 -19.54615 1.000 33.37938 ? 153 GLU C OE2 1 +ATOM 999 N N . THR A 1 154 ? 2.75894 18.14958 -17.79174 1.000 26.44793 ? 154 THR C N 1 +ATOM 1000 C CA . THR A 1 154 ? 2.90973 17.16709 -16.73032 1.000 31.36280 ? 154 THR C CA 1 +ATOM 1001 C C . THR A 1 154 ? 4.35770 16.79509 -16.44450 1.000 29.82132 ? 154 THR C C 1 +ATOM 1002 O O . THR A 1 154 ? 4.60406 16.03373 -15.50260 1.000 30.52905 ? 154 THR C O 1 +ATOM 1003 C CB . THR A 1 154 ? 2.13386 15.89069 -17.08186 1.000 26.72816 ? 154 THR C CB 1 +ATOM 1004 O OG1 . THR A 1 154 ? 2.65154 15.37437 -18.31193 1.000 35.20945 ? 154 THR C OG1 1 +ATOM 1005 C CG2 . THR A 1 154 ? 0.62398 16.19499 -17.24679 1.000 28.44032 ? 154 THR C CG2 1 +ATOM 1006 N N . LYS A 1 155 ? 5.32093 17.31016 -17.21028 1.000 30.78540 ? 155 LYS C N 1 +ATOM 1007 C CA . LYS A 1 155 ? 6.67267 16.76944 -17.12194 1.000 38.94066 ? 155 LYS C CA 1 +ATOM 1008 C C . LYS A 1 155 ? 7.40313 17.18531 -15.84989 1.000 36.38406 ? 155 LYS C C 1 +ATOM 1009 O O . LYS A 1 155 ? 8.44733 16.60296 -15.53761 1.000 38.04584 ? 155 LYS C O 1 +ATOM 1010 C CB . LYS A 1 155 ? 7.48581 17.17387 -18.35285 1.000 32.07391 ? 155 LYS C CB 1 +ATOM 1011 C CG . LYS A 1 155 ? 7.62543 18.65580 -18.52665 1.000 37.96245 ? 155 LYS C CG 1 +ATOM 1012 C CD . LYS A 1 155 ? 8.12435 18.96239 -19.91982 1.000 47.30583 ? 155 LYS C CD 1 +ATOM 1013 C CE . LYS A 1 155 ? 9.54688 18.52671 -20.08704 1.000 54.97046 ? 155 LYS C CE 1 +ATOM 1014 N NZ . LYS A 1 155 ? 9.95814 18.50481 -21.52383 1.000 56.52212 ? 155 LYS C NZ 1 +ATOM 1015 N N . GLU A 1 156 ? 6.87758 18.14349 -15.09945 1.000 30.81548 ? 156 GLU C N 1 +ATOM 1016 C CA . GLU A 1 156 ? 7.49233 18.54080 -13.84248 1.000 36.46670 ? 156 GLU C CA 1 +ATOM 1017 C C . GLU A 1 156 ? 6.80302 17.94881 -12.62592 1.000 38.56286 ? 156 GLU C C 1 +ATOM 1018 O O . GLU A 1 156 ? 7.32137 18.09327 -11.51962 1.000 33.69514 ? 156 GLU C O 1 +ATOM 1019 C CB . GLU A 1 156 ? 7.51802 20.07110 -13.70580 1.000 39.76188 ? 156 GLU C CB 1 +ATOM 1020 C CG . GLU A 1 156 ? 8.22028 20.78810 -14.83618 1.000 45.14775 ? 156 GLU C CG 1 +ATOM 1021 C CD . GLU A 1 156 ? 8.10231 22.29965 -14.70310 0.553 54.29711 ? 156 GLU C CD 1 +ATOM 1022 O OE1 . GLU A 1 156 ? 8.41004 22.81958 -13.61177 0.759 55.97429 ? 156 GLU C OE1 1 +ATOM 1023 O OE2 . GLU A 1 156 ? 7.69325 22.96633 -15.67873 0.703 57.14317 ? 156 GLU C OE2 1 +ATOM 1024 N N . ILE A 1 157 ? 5.65820 17.28003 -12.78960 1.000 32.94328 ? 157 ILE C N 1 +ATOM 1025 C CA . ILE A 1 157 ? 4.97932 16.70759 -11.63412 1.000 28.87330 ? 157 ILE C CA 1 +ATOM 1026 C C . ILE A 1 157 ? 5.84156 15.59698 -11.05427 1.000 30.07253 ? 157 ILE C C 1 +ATOM 1027 O O . ILE A 1 157 ? 6.44839 14.80383 -11.79235 1.000 33.27441 ? 157 ILE C O 1 +ATOM 1028 C CB . ILE A 1 157 ? 3.58258 16.18545 -12.02705 1.000 30.79811 ? 157 ILE C CB 1 +ATOM 1029 C CG1 . ILE A 1 157 ? 2.71947 17.31771 -12.57457 1.000 27.39991 ? 157 ILE C CG1 1 +ATOM 1030 C CG2 . ILE A 1 157 ? 2.90023 15.51295 -10.83797 1.000 30.93602 ? 157 ILE C CG2 1 +ATOM 1031 C CD1 . ILE A 1 157 ? 1.32290 16.83196 -13.08199 1.000 29.22363 ? 157 ILE C CD1 1 +ATOM 1032 N N . THR A 1 158 ? 5.90231 15.52841 -9.72021 1.000 31.51335 ? 158 THR C N 1 +ATOM 1033 C CA . THR A 1 158 ? 6.69215 14.50175 -9.04653 1.000 31.56117 ? 158 THR C CA 1 +ATOM 1034 C C . THR A 1 158 ? 5.85551 13.40629 -8.39357 1.000 32.29410 ? 158 THR C C 1 +ATOM 1035 O O . THR A 1 158 ? 6.39990 12.34807 -8.07301 1.000 34.64124 ? 158 THR C O 1 +ATOM 1036 C CB . THR A 1 158 ? 7.57396 15.13279 -7.95618 1.000 38.70631 ? 158 THR C CB 1 +ATOM 1037 O OG1 . THR A 1 158 ? 6.74153 15.55441 -6.86496 1.000 38.46339 ? 158 THR C OG1 1 +ATOM 1038 C CG2 . THR A 1 158 ? 8.32983 16.33535 -8.49640 1.000 34.98940 ? 158 THR C CG2 1 +ATOM 1039 N N . ASN A 1 159 ? 4.56392 13.63860 -8.18475 1.000 32.88736 ? 159 ASN C N 1 +ATOM 1040 C CA . ASN A 1 159 ? 3.66799 12.73581 -7.46876 1.000 35.31459 ? 159 ASN C CA 1 +ATOM 1041 C C . ASN A 1 159 ? 2.76257 12.02798 -8.46729 1.000 31.66520 ? 159 ASN C C 1 +ATOM 1042 O O . ASN A 1 159 ? 2.02524 12.71509 -9.18564 1.000 28.78249 ? 159 ASN C O 1 +ATOM 1043 C CB . ASN A 1 159 ? 2.84506 13.55511 -6.46784 1.000 35.22124 ? 159 ASN C CB 1 +ATOM 1044 C CG . ASN A 1 159 ? 1.93302 12.71100 -5.59672 1.000 41.21310 ? 159 ASN C CG 1 +ATOM 1045 O OD1 . ASN A 1 159 ? 1.23959 11.81706 -6.07019 1.000 39.11788 ? 159 ASN C OD1 1 +ATOM 1046 N ND2 . ASN A 1 159 ? 1.91303 13.01894 -4.30619 1.000 43.65672 ? 159 ASN C ND2 1 +ATOM 1047 N N . PRO A 1 160 ? 2.75098 10.68661 -8.55716 1.000 31.32557 ? 160 PRO C N 1 +ATOM 1048 C CA . PRO A 1 160 ? 1.91142 10.04213 -9.59018 1.000 31.59404 ? 160 PRO C CA 1 +ATOM 1049 C C . PRO A 1 160 ? 0.41417 10.20908 -9.36779 1.000 31.81264 ? 160 PRO C C 1 +ATOM 1050 O O . PRO A 1 160 ? -0.35311 10.17897 -10.34428 1.000 31.79555 ? 160 PRO C O 1 +ATOM 1051 C CB . PRO A 1 160 ? 2.32794 8.56456 -9.51596 1.000 29.80261 ? 160 PRO C CB 1 +ATOM 1052 C CG . PRO A 1 160 ? 2.76289 8.37524 -8.08759 1.000 35.43134 ? 160 PRO C CG 1 +ATOM 1053 C CD . PRO A 1 160 ? 3.32755 9.71011 -7.61496 1.000 34.63868 ? 160 PRO C CD 1 +ATOM 1054 N N . TYR A 1 161 ? -0.03687 10.37757 -8.11840 1.000 29.85203 ? 161 TYR C N 1 +ATOM 1055 C CA . TYR A 1 161 ? -1.45448 10.62899 -7.89300 1.000 30.07841 ? 161 TYR C CA 1 +ATOM 1056 C C . TYR A 1 161 ? -1.83448 12.03998 -8.32331 1.000 26.15601 ? 161 TYR C C 1 +ATOM 1057 O O . TYR A 1 161 ? -2.96178 12.27174 -8.77847 1.000 29.20274 ? 161 TYR C O 1 +ATOM 1058 C CB . TYR A 1 161 ? -1.80177 10.37361 -6.42114 1.000 32.68162 ? 161 TYR C CB 1 +ATOM 1059 C CG . TYR A 1 161 ? -1.34504 9.01125 -5.95033 1.000 37.30616 ? 161 TYR C CG 1 +ATOM 1060 C CD1 . TYR A 1 161 ? -1.86314 7.85567 -6.51947 1.000 36.99190 ? 161 TYR C CD1 1 +ATOM 1061 C CD2 . TYR A 1 161 ? -0.38773 8.87800 -4.95441 1.000 38.60378 ? 161 TYR C CD2 1 +ATOM 1062 C CE1 . TYR A 1 161 ? -1.44675 6.59887 -6.10259 1.000 42.40914 ? 161 TYR C CE1 1 +ATOM 1063 C CE2 . TYR A 1 161 ? 0.03458 7.62462 -4.52813 1.000 43.26163 ? 161 TYR C CE2 1 +ATOM 1064 C CZ . TYR A 1 161 ? -0.49955 6.49170 -5.10687 1.000 45.03219 ? 161 TYR C CZ 1 +ATOM 1065 O OH . TYR A 1 161 ? -0.07482 5.24239 -4.69547 1.000 45.33300 ? 161 TYR C OH 1 +ATOM 1066 N N . ALA A 1 162 ? -0.90447 12.99273 -8.21786 1.000 29.78089 ? 162 ALA C N 1 +ATOM 1067 C CA . ALA A 1 162 ? -1.16682 14.30862 -8.78840 1.000 33.08445 ? 162 ALA C CA 1 +ATOM 1068 C C . ALA A 1 162 ? -1.27009 14.23928 -10.30327 1.000 28.58723 ? 162 ALA C C 1 +ATOM 1069 O O . ALA A 1 162 ? -2.06350 14.97646 -10.89932 1.000 27.19224 ? 162 ALA C O 1 +ATOM 1070 C CB . ALA A 1 162 ? -0.07405 15.29492 -8.38356 1.000 28.40507 ? 162 ALA C CB 1 +ATOM 1071 N N . MET A 1 163 ? -0.48360 13.35973 -10.93554 1.000 28.73482 ? 163 MET C N 1 +ATOM 1072 C CA . MET A 1 163 ? -0.60617 13.15767 -12.37779 1.000 29.15089 ? 163 MET C CA 1 +ATOM 1073 C C . MET A 1 163 ? -1.97608 12.58907 -12.73093 1.000 27.54162 ? 163 MET C C 1 +ATOM 1074 O O . MET A 1 163 ? -2.61916 13.05648 -13.67356 1.000 28.51264 ? 163 MET C O 1 +ATOM 1075 C CB . MET A 1 163 ? 0.50353 12.23528 -12.89097 1.000 27.21868 ? 163 MET C CB 1 +ATOM 1076 C CG . MET A 1 163 ? 1.91512 12.81274 -12.80837 1.000 31.25919 ? 163 MET C CG 1 +ATOM 1077 S SD . MET A 1 163 ? 3.15328 11.51042 -12.99805 1.000 32.20572 ? 163 MET C SD 1 +ATOM 1078 C CE . MET A 1 163 ? 3.76584 11.90910 -14.63430 1.000 32.52987 ? 163 MET C CE 1 +ATOM 1079 N N . ARG A 1 164 ? -2.43275 11.56692 -11.98799 1.000 28.32445 ? 164 ARG C N 1 +ATOM 1080 C CA . ARG A 1 164 ? -3.78305 11.03681 -12.18700 1.000 30.82990 ? 164 ARG C CA 1 +ATOM 1081 C C . ARG A 1 164 ? -4.81757 12.14820 -12.11497 1.000 29.87029 ? 164 ARG C C 1 +ATOM 1082 O O . ARG A 1 164 ? -5.67424 12.28381 -12.99460 1.000 29.71324 ? 164 ARG C O 1 +ATOM 1083 C CB . ARG A 1 164 ? -4.11335 9.97010 -11.13355 1.000 30.72565 ? 164 ARG C CB 1 +ATOM 1084 C CG . ARG A 1 164 ? -3.34088 8.66676 -11.24091 1.000 30.93298 ? 164 ARG C CG 1 +ATOM 1085 C CD . ARG A 1 164 ? -3.46875 7.99633 -12.62208 1.000 31.11132 ? 164 ARG C CD 1 +ATOM 1086 N NE . ARG A 1 164 ? -4.86603 7.80877 -13.02502 1.000 27.59389 ? 164 ARG C NE 1 +ATOM 1087 C CZ . ARG A 1 164 ? -5.59973 6.73270 -12.74993 1.000 29.68798 ? 164 ARG C CZ 1 +ATOM 1088 N NH1 . ARG A 1 164 ? -6.85011 6.67122 -13.17932 1.000 27.75448 ? 164 ARG C NH1 1 +ATOM 1089 N NH2 . ARG A 1 164 ? -5.09573 5.72529 -12.03291 1.000 27.40655 ? 164 ARG C NH2 1 +ATOM 1090 N N . LEU A 1 165 ? -4.74333 12.96561 -11.06465 1.000 31.11072 ? 165 LEU C N 1 +ATOM 1091 C CA . LEU A 1 165 ? -5.70547 14.04846 -10.90546 1.000 29.62082 ? 165 LEU C CA 1 +ATOM 1092 C C . LEU A 1 165 ? -5.61662 15.03546 -12.06276 1.000 24.42104 ? 165 LEU C C 1 +ATOM 1093 O O . LEU A 1 165 ? -6.64072 15.42726 -12.63299 1.000 25.24086 ? 165 LEU C O 1 +ATOM 1094 C CB . LEU A 1 165 ? -5.47908 14.76096 -9.56968 1.000 29.53528 ? 165 LEU C CB 1 +ATOM 1095 C CG . LEU A 1 165 ? -6.44846 15.91546 -9.27653 1.000 31.90708 ? 165 LEU C CG 1 +ATOM 1096 C CD1 . LEU A 1 165 ? -7.91269 15.47078 -9.29180 1.000 31.86806 ? 165 LEU C CD1 1 +ATOM 1097 C CD2 . LEU A 1 165 ? -6.10167 16.54965 -7.93463 1.000 34.43197 ? 165 LEU C CD2 1 +ATOM 1098 N N . TYR A 1 166 ? -4.39439 15.44278 -12.42507 1.000 27.51375 ? 166 TYR C N 1 +ATOM 1099 C CA . TYR A 1 166 ? -4.22878 16.38454 -13.53022 1.000 24.59764 ? 166 TYR C CA 1 +ATOM 1100 C C . TYR A 1 166 ? -4.87195 15.86457 -14.81450 1.000 25.71538 ? 166 TYR C C 1 +ATOM 1101 O O . TYR A 1 166 ? -5.56987 16.60289 -15.51168 1.000 24.75522 ? 166 TYR C O 1 +ATOM 1102 C CB . TYR A 1 166 ? -2.74262 16.66567 -13.76588 1.000 27.35927 ? 166 TYR C CB 1 +ATOM 1103 C CG . TYR A 1 166 ? -2.53265 17.85905 -14.65909 1.000 28.84302 ? 166 TYR C CG 1 +ATOM 1104 C CD1 . TYR A 1 166 ? -2.48663 19.15085 -14.12346 1.000 30.16177 ? 166 TYR C CD1 1 +ATOM 1105 C CD2 . TYR A 1 166 ? -2.39731 17.71609 -16.04036 1.000 26.78476 ? 166 TYR C CD2 1 +ATOM 1106 C CE1 . TYR A 1 166 ? -2.30837 20.24013 -14.92735 1.000 31.17466 ? 166 TYR C CE1 1 +ATOM 1107 C CE2 . TYR A 1 166 ? -2.22453 18.83222 -16.86426 1.000 25.99889 ? 166 TYR C CE2 1 +ATOM 1108 C CZ . TYR A 1 166 ? -2.17035 20.08581 -16.29087 1.000 30.24191 ? 166 TYR C CZ 1 +ATOM 1109 O OH . TYR A 1 166 ? -1.99939 21.21559 -17.06559 1.000 29.09212 ? 166 TYR C OH 1 +ATOM 1110 N N . GLU A 1 167 ? -4.65640 14.59221 -15.14018 1.000 24.50773 ? 167 GLU C N 1 +ATOM 1111 C CA . GLU A 1 167 ? -5.24386 14.04813 -16.36071 1.000 26.39834 ? 167 GLU C CA 1 +ATOM 1112 C C . GLU A 1 167 ? -6.76865 14.02175 -16.28660 1.000 25.72761 ? 167 GLU C C 1 +ATOM 1113 O O . GLU A 1 167 ? -7.44779 14.30686 -17.28530 1.000 26.42246 ? 167 GLU C O 1 +ATOM 1114 C CB . GLU A 1 167 ? -4.67687 12.65094 -16.62156 1.000 21.22047 ? 167 GLU C CB 1 +ATOM 1115 C CG . GLU A 1 167 ? -3.18602 12.70677 -16.90603 1.000 25.59193 ? 167 GLU C CG 1 +ATOM 1116 C CD . GLU A 1 167 ? -2.56553 11.33072 -17.02136 1.000 33.53024 ? 167 GLU C CD 1 +ATOM 1117 O OE1 . GLU A 1 167 ? -3.25425 10.41700 -17.53381 1.000 32.93823 ? 167 GLU C OE1 1 +ATOM 1118 O OE2 . GLU A 1 167 ? -1.39531 11.17412 -16.59689 1.000 31.66650 ? 167 GLU C OE2 1 +ATOM 1119 N N . SER A 1 168 ? -7.32979 13.67811 -15.11820 1.000 25.30113 ? 168 SER C N 1 +ATOM 1120 C CA . SER A 1 168 ? -8.78405 13.70242 -14.96861 1.000 27.20933 ? 168 SER C CA 1 +ATOM 1121 C C . SER A 1 168 ? -9.34314 15.10665 -15.10875 1.000 25.67608 ? 168 SER C C 1 +ATOM 1122 O O . SER A 1 168 ? -10.44803 15.27626 -15.61581 1.000 27.71052 ? 168 SER C O 1 +ATOM 1123 C CB . SER A 1 168 ? -9.20049 13.12546 -13.61200 1.000 29.31263 ? 168 SER C CB 1 +ATOM 1124 O OG . SER A 1 168 ? -8.94426 11.71978 -13.54181 1.000 30.09423 ? 168 SER C OG 1 +ATOM 1125 N N . LEU A 1 169 ? -8.59098 16.12624 -14.68486 1.000 27.73233 ? 169 LEU C N 1 +ATOM 1126 C CA . LEU A 1 169 ? -9.05262 17.49197 -14.89107 1.000 24.99110 ? 169 LEU C CA 1 +ATOM 1127 C C . LEU A 1 169 ? -8.98729 17.87016 -16.36528 1.000 23.14053 ? 169 LEU C C 1 +ATOM 1128 O O . LEU A 1 169 ? -9.92665 18.47641 -16.90749 1.000 25.96181 ? 169 LEU C O 1 +ATOM 1129 C CB . LEU A 1 169 ? -8.21461 18.45138 -14.03089 1.000 26.24176 ? 169 LEU C CB 1 +ATOM 1130 C CG . LEU A 1 169 ? -8.33631 18.14717 -12.52631 1.000 31.35779 ? 169 LEU C CG 1 +ATOM 1131 C CD1 . LEU A 1 169 ? -7.30912 18.91073 -11.67865 1.000 31.88807 ? 169 LEU C CD1 1 +ATOM 1132 C CD2 . LEU A 1 169 ? -9.75629 18.43923 -12.03382 1.000 33.74008 ? 169 LEU C CD2 1 +ATOM 1133 N N . CYS A 1 170 ? -7.89129 17.49482 -17.03788 1.000 23.88955 ? 170 CYS C N 1 +ATOM 1134 C CA . CYS A 1 170 ? -7.78507 17.73891 -18.47046 1.000 24.89532 ? 170 CYS C CA 1 +ATOM 1135 C C . CYS A 1 170 ? -8.92554 17.09400 -19.24386 1.000 25.27098 ? 170 CYS C C 1 +ATOM 1136 O O . CYS A 1 170 ? -9.33612 17.61769 -20.28587 1.000 25.62158 ? 170 CYS C O 1 +ATOM 1137 C CB . CYS A 1 170 ? -6.43871 17.21047 -18.95233 1.000 25.89616 ? 170 CYS C CB 1 +ATOM 1138 S SG . CYS A 1 170 ? -5.03642 18.26534 -18.46114 1.000 28.65865 ? 170 CYS C SG 1 +ATOM 1139 N N . GLN A 1 171 ? -9.43550 15.96047 -18.74855 1.000 28.07620 ? 171 GLN C N 1 +ATOM 1140 C CA . GLN A 1 171 ? -10.53412 15.26306 -19.41499 1.000 25.19110 ? 171 GLN C CA 1 +ATOM 1141 C C . GLN A 1 171 ? -11.77447 16.14188 -19.58836 1.000 30.98881 ? 171 GLN C C 1 +ATOM 1142 O O . GLN A 1 171 ? -12.53238 15.98501 -20.56033 1.000 29.27630 ? 171 GLN C O 1 +ATOM 1143 C CB . GLN A 1 171 ? -10.86689 14.00335 -18.61268 1.000 27.56216 ? 171 GLN C CB 1 +ATOM 1144 C CG . GLN A 1 171 ? -12.04186 13.20907 -19.15387 1.000 28.25211 ? 171 GLN C CG 1 +ATOM 1145 C CD . GLN A 1 171 ? -12.29369 11.96247 -18.33770 1.000 25.36808 ? 171 GLN C CD 1 +ATOM 1146 O OE1 . GLN A 1 171 ? -11.38056 11.43794 -17.70963 1.000 28.39508 ? 171 GLN C OE1 1 +ATOM 1147 N NE2 . GLN A 1 171 ? -13.54023 11.47304 -18.34727 1.000 27.66264 ? 171 GLN C NE2 1 +ATOM 1148 N N . TYR A 1 172 ? -11.99052 17.09135 -18.68294 1.000 27.57573 ? 172 TYR C N 1 +ATOM 1149 C CA . TYR A 1 172 ? -13.15858 17.95247 -18.73785 1.000 24.61078 ? 172 TYR C CA 1 +ATOM 1150 C C . TYR A 1 172 ? -12.79517 19.39516 -19.06454 1.000 28.67830 ? 172 TYR C C 1 +ATOM 1151 O O . TYR A 1 172 ? -13.62953 20.28460 -18.88734 1.000 36.05819 ? 172 TYR C O 1 +ATOM 1152 C CB . TYR A 1 172 ? -13.91253 17.89589 -17.40781 1.000 28.40884 ? 172 TYR C CB 1 +ATOM 1153 C CG . TYR A 1 172 ? -14.43582 16.51640 -17.05918 1.000 29.94456 ? 172 TYR C CG 1 +ATOM 1154 C CD1 . TYR A 1 172 ? -13.63898 15.60007 -16.36962 1.000 29.98983 ? 172 TYR C CD1 1 +ATOM 1155 C CD2 . TYR A 1 172 ? -15.72470 16.13513 -17.41098 1.000 34.63031 ? 172 TYR C CD2 1 +ATOM 1156 C CE1 . TYR A 1 172 ? -14.11528 14.34011 -16.04548 1.000 31.10590 ? 172 TYR C CE1 1 +ATOM 1157 C CE2 . TYR A 1 172 ? -16.20966 14.87251 -17.09533 1.000 34.03207 ? 172 TYR C CE2 1 +ATOM 1158 C CZ . TYR A 1 172 ? -15.39633 13.99131 -16.41330 1.000 34.20541 ? 172 TYR C CZ 1 +ATOM 1159 O OH . TYR A 1 172 ? -15.88487 12.74760 -16.09516 1.000 33.90135 ? 172 TYR C OH 1 +ATOM 1160 N N . ARG A 1 173 ? -11.57937 19.63097 -19.55085 1.000 27.61665 ? 173 ARG C N 1 +ATOM 1161 C CA . ARG A 1 173 ? -11.10887 20.98774 -19.81935 1.000 27.54358 ? 173 ARG C CA 1 +ATOM 1162 C C . ARG A 1 173 ? -11.85599 21.59453 -21.00355 1.000 36.29048 ? 173 ARG C C 1 +ATOM 1163 O O . ARG A 1 173 ? -12.03541 20.95197 -22.04575 1.000 33.74780 ? 173 ARG C O 1 +ATOM 1164 C CB . ARG A 1 173 ? -9.60180 20.95190 -20.07525 1.000 27.07419 ? 173 ARG C CB 1 +ATOM 1165 C CG . ARG A 1 173 ? -8.99882 22.24755 -20.60546 1.000 36.37584 ? 173 ARG C CG 1 +ATOM 1166 C CD . ARG A 1 173 ? -7.52132 22.27543 -20.24686 1.000 37.19587 ? 173 ARG C CD 1 +ATOM 1167 N NE . ARG A 1 173 ? -6.76912 21.19428 -20.87968 1.000 35.26436 ? 173 ARG C NE 1 +ATOM 1168 C CZ . ARG A 1 173 ? -5.46460 20.99670 -20.69473 1.000 35.33539 ? 173 ARG C CZ 1 +ATOM 1169 N NH1 . ARG A 1 173 ? -4.78576 21.81827 -19.88798 1.000 34.26890 ? 173 ARG C NH1 1 +ATOM 1170 N NH2 . ARG A 1 173 ? -4.84114 19.99372 -21.31444 1.000 31.69813 ? 173 ARG C NH2 1 +ATOM 1171 N N . LYS A 1 174 ? -12.30627 22.83671 -20.83130 1.000 32.54593 ? 174 LYS C N 1 +ATOM 1172 C CA . LYS A 1 174 ? -13.00731 23.56895 -21.86745 1.000 33.19231 ? 174 LYS C CA 1 +ATOM 1173 C C . LYS A 1 174 ? -11.99814 24.22522 -22.80812 1.000 37.71348 ? 174 LYS C C 1 +ATOM 1174 O O . LYS A 1 174 ? -10.81584 24.33183 -22.47795 1.000 36.61312 ? 174 LYS C O 1 +ATOM 1175 C CB . LYS A 1 174 ? -13.92244 24.61136 -21.22153 1.000 34.98959 ? 174 LYS C CB 1 +ATOM 1176 C CG . LYS A 1 174 ? -15.01361 23.96804 -20.35909 1.000 40.78691 ? 174 LYS C CG 1 +ATOM 1177 C CD . LYS A 1 174 ? -16.09350 24.94655 -19.93764 1.000 47.77462 ? 174 LYS C CD 1 +ATOM 1178 C CE . LYS A 1 174 ? -17.23119 24.22126 -19.19701 1.000 46.34174 ? 174 LYS C CE 1 +ATOM 1179 N NZ . LYS A 1 174 ? -16.85054 23.72004 -17.84259 1.000 40.55187 ? 174 LYS C NZ 1 +ATOM 1180 N N . PRO A 1 175 ? -12.43642 24.66689 -23.99308 1.000 42.21386 ? 175 PRO C N 1 +ATOM 1181 C CA . PRO A 1 175 ? -11.48118 25.26652 -24.94062 1.000 44.33666 ? 175 PRO C CA 1 +ATOM 1182 C C . PRO A 1 175 ? -10.71426 26.45666 -24.38500 1.000 47.30124 ? 175 PRO C C 1 +ATOM 1183 O O . PRO A 1 175 ? -9.60637 26.73345 -24.85925 1.000 48.56549 ? 175 PRO C O 1 +ATOM 1184 C CB . PRO A 1 175 ? -12.37491 25.67036 -26.11813 1.000 49.44028 ? 175 PRO C CB 1 +ATOM 1185 C CG . PRO A 1 175 ? -13.46923 24.65482 -26.09276 1.000 49.05517 ? 175 PRO C CG 1 +ATOM 1186 C CD . PRO A 1 175 ? -13.74144 24.40754 -24.62897 1.000 44.93033 ? 175 PRO C CD 1 +ATOM 1187 N N . ASP A 1 176 ? -11.25099 27.16429 -23.39461 1.000 41.64667 ? 176 ASP C N 1 +ATOM 1188 C CA . ASP A 1 176 ? -10.50400 28.27339 -22.81461 1.000 47.90481 ? 176 ASP C CA 1 +ATOM 1189 C C . ASP A 1 176 ? -9.53108 27.82743 -21.73347 1.000 42.40515 ? 176 ASP C C 1 +ATOM 1190 O O . ASP A 1 176 ? -8.89258 28.68169 -21.11173 1.000 36.85359 ? 176 ASP C O 1 +ATOM 1191 C CB . ASP A 1 176 ? -11.45537 29.34493 -22.25931 1.000 48.15335 ? 176 ASP C CB 1 +ATOM 1192 C CG . ASP A 1 176 ? -12.34211 28.83597 -21.13176 1.000 51.00855 ? 176 ASP C CG 1 +ATOM 1193 O OD1 . ASP A 1 176 ? -12.15618 27.69753 -20.66184 1.000 40.94862 ? 176 ASP C OD1 1 +ATOM 1194 O OD2 . ASP A 1 176 ? -13.24264 29.59395 -20.71426 1.000 52.47262 ? 176 ASP C OD2 1 +ATOM 1195 N N . GLY A 1 177 ? -9.39583 26.51737 -21.49317 1.000 36.16818 ? 177 GLY C N 1 +ATOM 1196 C CA . GLY A 1 177 ? -8.44605 26.02088 -20.52549 1.000 33.65870 ? 177 GLY C CA 1 +ATOM 1197 C C . GLY A 1 177 ? -8.97910 25.84433 -19.12405 1.000 27.97787 ? 177 GLY C C 1 +ATOM 1198 O O . GLY A 1 177 ? -8.21622 25.42688 -18.23845 1.000 33.70281 ? 177 GLY C O 1 +ATOM 1199 N N . SER A 1 178 ? -10.24345 26.16891 -18.88481 1.000 29.68784 ? 178 SER C N 1 +ATOM 1200 C CA . SER A 1 178 ? -10.84576 26.07721 -17.56364 1.000 31.79289 ? 178 SER C CA 1 +ATOM 1201 C C . SER A 1 178 ? -11.72109 24.82866 -17.46046 1.000 33.96658 ? 178 SER C C 1 +ATOM 1202 O O . SER A 1 178 ? -11.95062 24.11187 -18.43962 1.000 35.52290 ? 178 SER C O 1 +ATOM 1203 C CB . SER A 1 178 ? -11.69824 27.31556 -17.26192 1.000 37.06576 ? 178 SER C CB 1 +ATOM 1204 O OG . SER A 1 178 ? -12.87613 27.32261 -18.05630 1.000 36.29687 ? 178 SER C OG 1 +ATOM 1205 N N . GLY A 1 179 ? -12.22763 24.58541 -16.25946 1.000 38.07236 ? 179 GLY C N 1 +ATOM 1206 C CA . GLY A 1 179 ? -13.14237 23.47512 -16.07835 1.000 36.64600 ? 179 GLY C CA 1 +ATOM 1207 C C . GLY A 1 179 ? -13.62261 23.39138 -14.64838 1.000 38.82415 ? 179 GLY C C 1 +ATOM 1208 O O . GLY A 1 179 ? -13.08435 24.03650 -13.74339 1.000 32.66682 ? 179 GLY C O 1 +ATOM 1209 N N . ILE A 1 180 ? -14.68954 22.61025 -14.47202 1.000 33.51629 ? 180 ILE C N 1 +ATOM 1210 C CA . ILE A 1 180 ? -15.24765 22.26143 -13.17203 1.000 32.04885 ? 180 ILE C CA 1 +ATOM 1211 C C . ILE A 1 180 ? -15.48178 20.75646 -13.19901 1.000 30.50517 ? 180 ILE C C 1 +ATOM 1212 O O . ILE A 1 180 ? -16.18557 20.26731 -14.08557 1.000 36.11310 ? 180 ILE C O 1 +ATOM 1213 C CB . ILE A 1 180 ? -16.57764 22.98527 -12.89433 1.000 40.54681 ? 180 ILE C CB 1 +ATOM 1214 C CG1 . ILE A 1 180 ? -16.44520 24.49206 -13.10380 1.000 57.68951 ? 180 ILE C CG1 1 +ATOM 1215 C CG2 . ILE A 1 180 ? -17.06047 22.66444 -11.48582 1.000 41.46977 ? 180 ILE C CG2 1 +ATOM 1216 C CD1 . ILE A 1 180 ? -17.76689 25.22173 -13.01280 1.000 64.58539 ? 180 ILE C CD1 1 +ATOM 1217 N N . VAL A 1 181 ? -14.89392 20.03614 -12.24748 1.000 32.05843 ? 181 VAL C N 1 +ATOM 1218 C CA . VAL A 1 181 ? -14.93574 18.57318 -12.24245 1.000 32.65407 ? 181 VAL C CA 1 +ATOM 1219 C C . VAL A 1 181 ? -15.30443 18.07515 -10.85326 1.000 35.44351 ? 181 VAL C C 1 +ATOM 1220 O O . VAL A 1 181 ? -14.61453 18.38462 -9.87679 1.000 36.30480 ? 181 VAL C O 1 +ATOM 1221 C CB . VAL A 1 181 ? -13.58938 17.96061 -12.67084 1.000 32.11368 ? 181 VAL C CB 1 +ATOM 1222 C CG1 . VAL A 1 181 ? -13.69792 16.42322 -12.72288 1.000 34.81656 ? 181 VAL C CG1 1 +ATOM 1223 C CG2 . VAL A 1 181 ? -13.13978 18.51226 -14.00878 1.000 34.35832 ? 181 VAL C CG2 1 +ATOM 1224 N N . SER A 1 182 ? -16.34827 17.25041 -10.77577 1.000 38.08508 ? 182 SER C N 1 +ATOM 1225 C CA A SER A 1 182 ? -16.76743 16.61767 -9.53122 0.610 36.49190 ? 182 SER C CA 1 +ATOM 1226 C CA B SER A 1 182 ? -16.76196 16.61953 -9.52870 0.390 36.52524 ? 182 SER C CA 1 +ATOM 1227 C C . SER A 1 182 ? -16.37267 15.14618 -9.56222 1.000 34.46852 ? 182 SER C C 1 +ATOM 1228 O O . SER A 1 182 ? -16.75672 14.42055 -10.48395 1.000 39.53458 ? 182 SER C O 1 +ATOM 1229 C CB A SER A 1 182 ? -18.27311 16.75642 -9.32684 0.610 37.14067 ? 182 SER C CB 1 +ATOM 1230 C CB B SER A 1 182 ? -18.26542 16.77452 -9.30758 0.390 37.37347 ? 182 SER C CB 1 +ATOM 1231 O OG A SER A 1 182 ? -18.66336 16.18847 -8.09358 0.610 38.26389 ? 182 SER C OG 1 +ATOM 1232 O OG B SER A 1 182 ? -18.59678 18.11767 -8.99637 0.390 37.53720 ? 182 SER C OG 1 +ATOM 1233 N N . LEU A 1 183 ? -15.61439 14.71474 -8.55806 1.000 33.84562 ? 183 LEU C N 1 +ATOM 1234 C CA . LEU A 1 183 ? -15.16441 13.33297 -8.44758 1.000 34.64970 ? 183 LEU C CA 1 +ATOM 1235 C C . LEU A 1 183 ? -15.56927 12.79451 -7.08653 1.000 41.05386 ? 183 LEU C C 1 +ATOM 1236 O O . LEU A 1 183 ? -15.32518 13.44564 -6.06687 1.000 41.18614 ? 183 LEU C O 1 +ATOM 1237 C CB . LEU A 1 183 ? -13.64196 13.22575 -8.60644 1.000 36.21776 ? 183 LEU C CB 1 +ATOM 1238 C CG . LEU A 1 183 ? -13.00732 13.73521 -9.90458 1.000 34.81413 ? 183 LEU C CG 1 +ATOM 1239 C CD1 . LEU A 1 183 ? -11.50799 13.57704 -9.82736 1.000 33.77048 ? 183 LEU C CD1 1 +ATOM 1240 C CD2 . LEU A 1 183 ? -13.57414 12.96591 -11.09350 1.000 36.33157 ? 183 LEU C CD2 1 +ATOM 1241 N N . LYS A 1 184 ? -16.15629 11.59903 -7.06650 1.000 38.96400 ? 184 LYS C N 1 +ATOM 1242 C CA . LYS A 1 184 ? -16.49800 10.96896 -5.80125 1.000 37.76494 ? 184 LYS C CA 1 +ATOM 1243 C C . LYS A 1 184 ? -15.24675 10.43671 -5.12043 1.000 39.95729 ? 184 LYS C C 1 +ATOM 1244 O O . LYS A 1 184 ? -14.31225 9.95408 -5.76665 1.000 41.16197 ? 184 LYS C O 1 +ATOM 1245 C CB . LYS A 1 184 ? -17.49139 9.82732 -6.00637 1.000 38.84266 ? 184 LYS C CB 1 +ATOM 1246 C CG . LYS A 1 184 ? -18.80545 10.24631 -6.61709 1.000 47.09121 ? 184 LYS C CG 1 +ATOM 1247 C CD . LYS A 1 184 ? -19.80732 9.09157 -6.58258 1.000 55.88739 ? 184 LYS C CD 1 +ATOM 1248 C CE . LYS A 1 184 ? -21.08571 9.44354 -7.32819 1.000 64.21334 ? 184 LYS C CE 1 +ATOM 1249 N NZ . LYS A 1 184 ? -22.17893 8.46195 -7.06342 1.000 71.02121 ? 184 LYS C NZ 1 +ATOM 1250 N N . ILE A 1 185 ? -15.24171 10.51232 -3.78912 1.000 36.40105 ? 185 ILE C N 1 +ATOM 1251 C CA . ILE A 1 185 ? -14.04639 10.12454 -3.05553 1.000 36.95509 ? 185 ILE C CA 1 +ATOM 1252 C C . ILE A 1 185 ? -13.81038 8.62052 -3.16579 1.000 33.51528 ? 185 ILE C C 1 +ATOM 1253 O O . ILE A 1 185 ? -12.66619 8.17451 -3.30051 1.000 37.81423 ? 185 ILE C O 1 +ATOM 1254 C CB . ILE A 1 185 ? -14.15188 10.60279 -1.59845 1.000 42.75153 ? 185 ILE C CB 1 +ATOM 1255 C CG1 . ILE A 1 185 ? -14.10284 12.13267 -1.58805 1.000 48.46959 ? 185 ILE C CG1 1 +ATOM 1256 C CG2 . ILE A 1 185 ? -13.03590 10.00924 -0.75242 1.000 45.61494 ? 185 ILE C CG2 1 +ATOM 1257 C CD1 . ILE A 1 185 ? -13.97577 12.72558 -0.23332 1.000 54.70518 ? 185 ILE C CD1 1 +ATOM 1258 N N . ASP A 1 186 ? -14.87700 7.81509 -3.12705 1.000 38.87288 ? 186 ASP C N 1 +ATOM 1259 C CA A ASP A 1 186 ? -14.67858 6.37883 -3.29899 0.611 41.29681 ? 186 ASP C CA 1 +ATOM 1260 C CA B ASP A 1 186 ? -14.72292 6.37287 -3.31660 0.389 41.33722 ? 186 ASP C CA 1 +ATOM 1261 C C . ASP A 1 186 ? -14.19446 6.04993 -4.70626 1.000 43.19735 ? 186 ASP C C 1 +ATOM 1262 O O . ASP A 1 186 ? -13.45696 5.07032 -4.88895 1.000 38.29075 ? 186 ASP C O 1 +ATOM 1263 C CB A ASP A 1 186 ? -15.95728 5.59459 -2.95563 0.611 42.57059 ? 186 ASP C CB 1 +ATOM 1264 C CB B ASP A 1 186 ? -16.06073 5.66316 -3.09133 0.389 42.77455 ? 186 ASP C CB 1 +ATOM 1265 C CG A ASP A 1 186 ? -17.19532 6.09284 -3.69262 0.611 44.68338 ? 186 ASP C CG 1 +ATOM 1266 C CG B ASP A 1 186 ? -16.43059 5.56301 -1.62788 0.389 45.36609 ? 186 ASP C CG 1 +ATOM 1267 O OD1 A ASP A 1 186 ? -17.07147 6.81166 -4.70284 0.611 47.73443 ? 186 ASP C OD1 1 +ATOM 1268 O OD1 B ASP A 1 186 ? -15.55226 5.20240 -0.81753 0.389 46.17248 ? 186 ASP C OD1 1 +ATOM 1269 O OD2 A ASP A 1 186 ? -18.31358 5.73423 -3.26118 0.611 51.28542 ? 186 ASP C OD2 1 +ATOM 1270 O OD2 B ASP A 1 186 ? -17.60196 5.83971 -1.28871 0.389 48.75358 ? 186 ASP C OD2 1 +ATOM 1271 N N . TRP A 1 187 ? -14.57545 6.85806 -5.69624 1.000 37.42591 ? 187 TRP C N 1 +ATOM 1272 C CA . TRP A 1 187 ? -14.09632 6.68350 -7.06291 1.000 34.22604 ? 187 TRP C CA 1 +ATOM 1273 C C . TRP A 1 187 ? -12.60578 7.00353 -7.16600 1.000 38.13736 ? 187 TRP C C 1 +ATOM 1274 O O . TRP A 1 187 ? -11.84167 6.25777 -7.79061 1.000 35.22904 ? 187 TRP C O 1 +ATOM 1275 C CB . TRP A 1 187 ? -14.92341 7.57313 -7.99531 1.000 31.06794 ? 187 TRP C CB 1 +ATOM 1276 C CG . TRP A 1 187 ? -14.61327 7.44863 -9.46702 1.000 34.41621 ? 187 TRP C CG 1 +ATOM 1277 C CD1 . TRP A 1 187 ? -15.27320 6.67996 -10.38174 1.000 31.99984 ? 187 TRP C CD1 1 +ATOM 1278 C CD2 . TRP A 1 187 ? -13.58969 8.14081 -10.18754 1.000 37.66240 ? 187 TRP C CD2 1 +ATOM 1279 N NE1 . TRP A 1 187 ? -14.71430 6.83507 -11.62819 1.000 32.68270 ? 187 TRP C NE1 1 +ATOM 1280 C CE2 . TRP A 1 187 ? -13.68214 7.73325 -11.53828 1.000 33.73435 ? 187 TRP C CE2 1 +ATOM 1281 C CE3 . TRP A 1 187 ? -12.60209 9.06617 -9.82370 1.000 30.49753 ? 187 TRP C CE3 1 +ATOM 1282 C CZ2 . TRP A 1 187 ? -12.82122 8.21286 -12.52361 1.000 33.84146 ? 187 TRP C CZ2 1 +ATOM 1283 C CZ3 . TRP A 1 187 ? -11.73960 9.54067 -10.80688 1.000 32.29934 ? 187 TRP C CZ3 1 +ATOM 1284 C CH2 . TRP A 1 187 ? -11.86324 9.11647 -12.14206 1.000 32.61171 ? 187 TRP C CH2 1 +ATOM 1285 N N . ILE A 1 188 ? -12.17168 8.10899 -6.55085 1.000 30.88801 ? 188 ILE C N 1 +ATOM 1286 C CA . ILE A 1 188 ? -10.75061 8.44887 -6.54098 1.000 30.71330 ? 188 ILE C CA 1 +ATOM 1287 C C . ILE A 1 188 ? -9.94251 7.34360 -5.87985 1.000 31.85972 ? 188 ILE C C 1 +ATOM 1288 O O . ILE A 1 188 ? -8.90195 6.91435 -6.39141 1.000 33.31721 ? 188 ILE C O 1 +ATOM 1289 C CB . ILE A 1 188 ? -10.53646 9.79350 -5.82551 1.000 32.16157 ? 188 ILE C CB 1 +ATOM 1290 C CG1 . ILE A 1 188 ? -11.18697 10.92220 -6.61877 1.000 31.17003 ? 188 ILE C CG1 1 +ATOM 1291 C CG2 . ILE A 1 188 ? -9.04252 10.03670 -5.57855 1.000 32.35434 ? 188 ILE C CG2 1 +ATOM 1292 C CD1 . ILE A 1 188 ? -11.10055 12.25472 -5.89318 1.000 33.24386 ? 188 ILE C CD1 1 +ATOM 1293 N N . ILE A 1 189 ? -10.41145 6.86105 -4.72964 1.000 35.37135 ? 189 ILE C N 1 +ATOM 1294 C CA . ILE A 1 189 ? -9.68209 5.80712 -4.02858 1.000 36.99173 ? 189 ILE C CA 1 +ATOM 1295 C C . ILE A 1 189 ? -9.55404 4.56866 -4.90676 1.000 34.14798 ? 189 ILE C C 1 +ATOM 1296 O O . ILE A 1 189 ? -8.48235 3.95065 -4.98598 1.000 37.82843 ? 189 ILE C O 1 +ATOM 1297 C CB . ILE A 1 189 ? -10.36422 5.49137 -2.68363 1.000 37.98360 ? 189 ILE C CB 1 +ATOM 1298 C CG1 . ILE A 1 189 ? -10.18662 6.66878 -1.72156 1.000 42.89655 ? 189 ILE C CG1 1 +ATOM 1299 C CG2 . ILE A 1 189 ? -9.78848 4.21489 -2.08187 1.000 38.20185 ? 189 ILE C CG2 1 +ATOM 1300 C CD1 . ILE A 1 189 ? -10.86603 6.48856 -0.37633 1.000 44.13004 ? 189 ILE C CD1 1 +ATOM 1301 N N . GLU A 1 190 ? -10.62747 4.20617 -5.60887 1.000 37.30929 ? 190 GLU C N 1 +ATOM 1302 C CA . GLU A 1 190 ? -10.62218 2.97396 -6.39451 1.000 40.38177 ? 190 GLU C CA 1 +ATOM 1303 C C . GLU A 1 190 ? -9.81386 3.11820 -7.68199 1.000 41.94046 ? 190 GLU C C 1 +ATOM 1304 O O . GLU A 1 190 ? -9.02684 2.23072 -8.04172 1.000 34.78332 ? 190 GLU C O 1 +ATOM 1305 C CB . GLU A 1 190 ? -12.05508 2.56475 -6.71723 1.000 40.58134 ? 190 GLU C CB 1 +ATOM 1306 C CG . GLU A 1 190 ? -12.14606 1.47628 -7.76705 1.000 41.44970 ? 190 GLU C CG 1 +ATOM 1307 C CD . GLU A 1 190 ? -13.57318 1.13254 -8.10680 1.000 46.71040 ? 190 GLU C CD 1 +ATOM 1308 O OE1 . GLU A 1 190 ? -14.11786 0.20427 -7.47803 1.000 47.74809 ? 190 GLU C OE1 1 +ATOM 1309 O OE2 . GLU A 1 190 ? -14.15289 1.78931 -8.99723 1.000 44.29455 ? 190 GLU C OE2 1 +ATOM 1310 N N . ARG A 1 191 ? -10.01937 4.21029 -8.41744 1.000 32.30557 ? 191 ARG C N 1 +ATOM 1311 C CA . ARG A 1 191 ? -9.37521 4.30861 -9.72426 1.000 30.92708 ? 191 ARG C CA 1 +ATOM 1312 C C . ARG A 1 191 ? -7.91351 4.72815 -9.60859 1.000 32.84461 ? 191 ARG C C 1 +ATOM 1313 O O . ARG A 1 191 ? -7.05761 4.21176 -10.34027 1.000 31.58987 ? 191 ARG C O 1 +ATOM 1314 C CB . ARG A 1 191 ? -10.14400 5.27953 -10.62499 1.000 26.39075 ? 191 ARG C CB 1 +ATOM 1315 C CG . ARG A 1 191 ? -11.63580 4.96149 -10.80511 1.000 31.19334 ? 191 ARG C CG 1 +ATOM 1316 C CD . ARG A 1 191 ? -11.88890 3.54941 -11.33855 1.000 29.88723 ? 191 ARG C CD 1 +ATOM 1317 N NE . ARG A 1 191 ? -13.32296 3.28727 -11.43611 1.000 32.14533 ? 191 ARG C NE 1 +ATOM 1318 C CZ . ARG A 1 191 ? -14.07202 3.57041 -12.50123 1.000 33.12812 ? 191 ARG C CZ 1 +ATOM 1319 N NH1 . ARG A 1 191 ? -13.51644 4.11751 -13.57183 1.000 29.40593 ? 191 ARG C NH1 1 +ATOM 1320 N NH2 . ARG A 1 191 ? -15.37411 3.29382 -12.50238 1.000 35.16583 ? 191 ARG C NH2 1 +ATOM 1321 N N . TYR A 1 192 ? -7.59555 5.67145 -8.72160 1.000 32.19364 ? 192 TYR C N 1 +ATOM 1322 C CA . TYR A 1 192 ? -6.19665 6.01911 -8.53255 1.000 29.71715 ? 192 TYR C CA 1 +ATOM 1323 C C . TYR A 1 192 ? -5.48444 5.03201 -7.62336 1.000 33.77557 ? 192 TYR C C 1 +ATOM 1324 O O . TYR A 1 192 ? -4.27190 5.16149 -7.41657 1.000 33.55689 ? 192 TYR C O 1 +ATOM 1325 C CB . TYR A 1 192 ? -6.04412 7.43447 -7.96844 1.000 26.99679 ? 192 TYR C CB 1 +ATOM 1326 C CG . TYR A 1 192 ? -6.65976 8.55610 -8.80804 1.000 32.50611 ? 192 TYR C CG 1 +ATOM 1327 C CD1 . TYR A 1 192 ? -7.22262 8.31535 -10.06539 1.000 30.32183 ? 192 TYR C CD1 1 +ATOM 1328 C CD2 . TYR A 1 192 ? -6.68036 9.85863 -8.32951 1.000 32.84945 ? 192 TYR C CD2 1 +ATOM 1329 C CE1 . TYR A 1 192 ? -7.80609 9.35110 -10.81475 1.000 28.85943 ? 192 TYR C CE1 1 +ATOM 1330 C CE2 . TYR A 1 192 ? -7.25118 10.88165 -9.05452 1.000 30.28279 ? 192 TYR C CE2 1 +ATOM 1331 C CZ . TYR A 1 192 ? -7.81104 10.63729 -10.29515 1.000 31.67554 ? 192 TYR C CZ 1 +ATOM 1332 O OH . TYR A 1 192 ? -8.37698 11.68484 -11.00300 1.000 30.01318 ? 192 TYR C OH 1 +ATOM 1333 N N . GLN A 1 193 ? -6.21706 4.05583 -7.08665 1.000 32.91203 ? 193 GLN C N 1 +ATOM 1334 C CA . GLN A 1 193 ? -5.65258 2.99856 -6.25090 1.000 37.75717 ? 193 GLN C CA 1 +ATOM 1335 C C . GLN A 1 193 ? -4.78300 3.57776 -5.13819 1.000 40.73137 ? 193 GLN C C 1 +ATOM 1336 O O . GLN A 1 193 ? -3.61113 3.22016 -4.97302 1.000 40.85108 ? 193 GLN C O 1 +ATOM 1337 C CB . GLN A 1 193 ? -4.89053 1.99797 -7.11341 1.000 41.26766 ? 193 GLN C CB 1 +ATOM 1338 C CG . GLN A 1 193 ? -5.83721 1.25184 -8.04026 1.000 40.90033 ? 193 GLN C CG 1 +ATOM 1339 C CD . GLN A 1 193 ? -5.22668 0.01758 -8.65680 1.000 57.11192 ? 193 GLN C CD 1 +ATOM 1340 O OE1 . GLN A 1 193 ? -4.02006 -0.05018 -8.88206 1.000 57.64108 ? 193 GLN C OE1 1 +ATOM 1341 N NE2 . GLN A 1 193 ? -6.06388 -0.97202 -8.93808 1.000 61.68816 ? 193 GLN C NE2 1 +ATOM 1342 N N . LEU A 1 194 ? -5.37992 4.49233 -4.37158 1.000 38.29682 ? 194 LEU C N 1 +ATOM 1343 C CA . LEU A 1 194 ? -4.67667 5.12162 -3.26076 1.000 40.35603 ? 194 LEU C CA 1 +ATOM 1344 C C . LEU A 1 194 ? -4.36170 4.08841 -2.18115 1.000 45.16509 ? 194 LEU C C 1 +ATOM 1345 O O . LEU A 1 194 ? -5.18763 3.21093 -1.89991 1.000 47.73921 ? 194 LEU C O 1 +ATOM 1346 C CB . LEU A 1 194 ? -5.51285 6.25079 -2.66371 1.000 40.54888 ? 194 LEU C CB 1 +ATOM 1347 C CG . LEU A 1 194 ? -5.92808 7.35726 -3.62923 1.000 34.80578 ? 194 LEU C CG 1 +ATOM 1348 C CD1 . LEU A 1 194 ? -6.70745 8.44555 -2.88923 1.000 40.94743 ? 194 LEU C CD1 1 +ATOM 1349 C CD2 . LEU A 1 194 ? -4.70763 7.93826 -4.31510 1.000 36.37602 ? 194 LEU C CD2 1 +ATOM 1350 N N . PRO A 1 195 ? -3.18309 4.16409 -1.56087 1.000 45.33583 ? 195 PRO C N 1 +ATOM 1351 C CA . PRO A 1 195 ? -2.84682 3.20979 -0.49577 1.000 43.94957 ? 195 PRO C CA 1 +ATOM 1352 C C . PRO A 1 195 ? -3.78917 3.34718 0.69215 1.000 46.39004 ? 195 PRO C C 1 +ATOM 1353 O O . PRO A 1 195 ? -4.48318 4.35320 0.85333 1.000 46.95002 ? 195 PRO C O 1 +ATOM 1354 C CB . PRO A 1 195 ? -1.40665 3.58249 -0.11220 1.000 43.72973 ? 195 PRO C CB 1 +ATOM 1355 C CG . PRO A 1 195 ? -0.90176 4.47080 -1.21829 1.000 47.10022 ? 195 PRO C CG 1 +ATOM 1356 C CD . PRO A 1 195 ? -2.10768 5.14321 -1.80438 1.000 39.89133 ? 195 PRO C CD 1 +ATOM 1357 N N . GLN A 1 196 ? -3.80652 2.30007 1.53239 1.000 45.26329 ? 196 GLN C N 1 +ATOM 1358 C CA A GLN A 1 196 ? -4.66796 2.30354 2.71331 0.559 46.05473 ? 196 GLN C CA 1 +ATOM 1359 C CA B GLN A 1 196 ? -4.66805 2.30254 2.71196 0.441 46.21696 ? 196 GLN C CA 1 +ATOM 1360 C C . GLN A 1 196 ? -4.40750 3.51533 3.59804 1.000 45.81524 ? 196 GLN C C 1 +ATOM 1361 O O . GLN A 1 196 ? -5.32735 4.01100 4.25996 1.000 56.59260 ? 196 GLN C O 1 +ATOM 1362 C CB A GLN A 1 196 ? -4.46795 1.01661 3.52079 0.559 48.62726 ? 196 GLN C CB 1 +ATOM 1363 C CB B GLN A 1 196 ? -4.47716 0.99861 3.50107 0.441 47.99912 ? 196 GLN C CB 1 +ATOM 1364 C CG A GLN A 1 196 ? -5.18756 -0.20135 2.97000 0.559 43.84222 ? 196 GLN C CG 1 +ATOM 1365 C CG B GLN A 1 196 ? -4.31783 1.16133 5.01325 0.441 45.48390 ? 196 GLN C CG 1 +ATOM 1366 C CD A GLN A 1 196 ? -6.59947 -0.35192 3.50434 0.559 39.29023 ? 196 GLN C CD 1 +ATOM 1367 C CD B GLN A 1 196 ? -2.86393 1.16661 5.45448 0.441 50.28978 ? 196 GLN C CD 1 +ATOM 1368 O OE1 A GLN A 1 196 ? -7.22198 0.61910 3.93243 0.559 45.46707 ? 196 GLN C OE1 1 +ATOM 1369 O OE1 B GLN A 1 196 ? -2.00128 0.58100 4.79977 0.441 58.05754 ? 196 GLN C OE1 1 +ATOM 1370 N NE2 A GLN A 1 196 ? -7.11261 -1.58280 3.48653 0.559 33.41471 ? 196 GLN C NE2 1 +ATOM 1371 N NE2 B GLN A 1 196 ? -2.58584 1.83127 6.57172 0.441 51.93353 ? 196 GLN C NE2 1 +ATOM 1372 N N . SER A 1 197 ? -3.17117 4.01318 3.61871 1.000 46.95383 ? 197 SER C N 1 +ATOM 1373 C CA . SER A 1 197 ? -2.82576 5.17290 4.43391 1.000 53.69241 ? 197 SER C CA 1 +ATOM 1374 C C . SER A 1 197 ? -3.42511 6.47550 3.90971 1.000 62.09017 ? 197 SER C C 1 +ATOM 1375 O O . SER A 1 197 ? -3.22758 7.52256 4.53835 1.000 62.66539 ? 197 SER C O 1 +ATOM 1376 C CB . SER A 1 197 ? -1.30305 5.29591 4.53403 1.000 56.06883 ? 197 SER C CB 1 +ATOM 1377 O OG . SER A 1 197 ? -0.70332 5.38207 3.25232 1.000 58.57556 ? 197 SER C OG 1 +ATOM 1378 N N . TYR A 1 198 ? -4.15598 6.43422 2.79282 1.000 64.77548 ? 198 TYR C N 1 +ATOM 1379 C CA . TYR A 1 198 ? -4.74697 7.61490 2.17636 1.000 57.97172 ? 198 TYR C CA 1 +ATOM 1380 C C . TYR A 1 198 ? -6.26023 7.68086 2.30147 1.000 61.18049 ? 198 TYR C C 1 +ATOM 1381 O O . TYR A 1 198 ? -6.84675 8.69740 1.92420 1.000 61.09860 ? 198 TYR C O 1 +ATOM 1382 C CB . TYR A 1 198 ? -4.42741 7.65386 0.67407 1.000 53.73572 ? 198 TYR C CB 1 +ATOM 1383 C CG . TYR A 1 198 ? -3.05745 8.12892 0.25530 1.000 51.68092 ? 198 TYR C CG 1 +ATOM 1384 C CD1 . TYR A 1 198 ? -1.90161 7.60212 0.81398 1.000 56.33171 ? 198 TYR C CD1 1 +ATOM 1385 C CD2 . TYR A 1 198 ? -2.92508 9.06673 -0.75896 1.000 49.24117 ? 198 TYR C CD2 1 +ATOM 1386 C CE1 . TYR A 1 198 ? -0.64968 8.03301 0.39450 1.000 53.26831 ? 198 TYR C CE1 1 +ATOM 1387 C CE2 . TYR A 1 198 ? -1.69016 9.49593 -1.18166 1.000 51.03351 ? 198 TYR C CE2 1 +ATOM 1388 C CZ . TYR A 1 198 ? -0.55571 8.98123 -0.60713 1.000 51.13915 ? 198 TYR C CZ 1 +ATOM 1389 O OH . TYR A 1 198 ? 0.67025 9.42650 -1.04332 1.000 57.47301 ? 198 TYR C OH 1 +ATOM 1390 N N . GLN A 1 199 ? -6.91680 6.62269 2.76382 1.000 64.21013 ? 199 GLN C N 1 +ATOM 1391 C CA . GLN A 1 199 ? -8.33365 6.47617 2.45498 1.000 66.43936 ? 199 GLN C CA 1 +ATOM 1392 C C . GLN A 1 199 ? -9.26139 7.07729 3.49929 1.000 71.17312 ? 199 GLN C C 1 +ATOM 1393 O O . GLN A 1 199 ? -10.38541 7.46952 3.15762 1.000 74.60762 ? 199 GLN C O 1 +ATOM 1394 C CB . GLN A 1 199 ? -8.66795 4.99873 2.25052 1.000 64.10479 ? 199 GLN C CB 1 +ATOM 1395 C CG . GLN A 1 199 ? -7.78741 4.32716 1.20746 1.000 60.16934 ? 199 GLN C CG 1 +ATOM 1396 C CD . GLN A 1 199 ? -8.11163 2.86452 1.04747 1.000 55.22492 ? 199 GLN C CD 1 +ATOM 1397 O OE1 . GLN A 1 199 ? -9.04351 2.36132 1.66898 1.000 64.34785 ? 199 GLN C OE1 1 +ATOM 1398 N NE2 . GLN A 1 199 ? -7.35351 2.17287 0.20650 1.000 52.33714 ? 199 GLN C NE2 1 +ATOM 1399 N N . ARG A 1 200 ? -8.84127 7.16366 4.75713 1.000 70.05099 ? 200 ARG C N 1 +ATOM 1400 C CA . ARG A 1 200 ? -9.68467 7.78540 5.76626 1.000 69.39322 ? 200 ARG C CA 1 +ATOM 1401 C C . ARG A 1 200 ? -9.56390 9.30020 5.67490 1.000 63.11916 ? 200 ARG C C 1 +ATOM 1402 O O . ARG A 1 200 ? -8.47381 9.84242 5.46185 1.000 59.27013 ? 200 ARG C O 1 +ATOM 1403 C CB . ARG A 1 200 ? -9.31716 7.28032 7.16316 1.000 76.70710 ? 200 ARG C CB 1 +ATOM 1404 C CG . ARG A 1 200 ? -9.43659 5.76160 7.29077 1.000 80.41043 ? 200 ARG C CG 1 +ATOM 1405 C CD . ARG A 1 200 ? -9.65475 5.31769 8.73225 1.000 82.65479 ? 200 ARG C CD 1 +ATOM 1406 N NE . ARG A 1 200 ? -8.70105 5.93849 9.64419 1.000 83.53789 ? 200 ARG C NE 1 +ATOM 1407 C CZ . ARG A 1 200 ? -7.44046 5.54357 9.78861 1.000 85.74321 ? 200 ARG C CZ 1 +ATOM 1408 N NH1 . ARG A 1 200 ? -6.64384 6.17116 10.64406 1.000 87.60880 ? 200 ARG C NH1 1 +ATOM 1409 N NH2 . ARG A 1 200 ? -6.97485 4.52349 9.07752 1.000 85.14151 ? 200 ARG C NH2 1 +ATOM 1410 N N . MET A 1 201 ? -10.69930 9.97758 5.84232 1.000 61.02423 ? 201 MET C N 1 +ATOM 1411 C CA . MET A 1 201 ? -10.82606 11.34812 5.35750 1.000 60.72906 ? 201 MET C CA 1 +ATOM 1412 C C . MET A 1 201 ? -9.81638 12.33926 5.93189 1.000 65.71401 ? 201 MET C C 1 +ATOM 1413 O O . MET A 1 201 ? -9.43343 13.26149 5.19040 1.000 69.04653 ? 201 MET C O 1 +ATOM 1414 C CB . MET A 1 201 ? -12.25611 11.84667 5.59385 1.000 63.59309 ? 201 MET C CB 1 +ATOM 1415 C CG . MET A 1 201 ? -12.57846 13.11903 4.83662 1.000 73.94190 ? 201 MET C CG 1 +ATOM 1416 S SD . MET A 1 201 ? -12.70482 12.81080 3.06979 1.000 78.57039 ? 201 MET C SD 1 +ATOM 1417 C CE . MET A 1 201 ? -13.90456 11.47604 3.05151 1.000 79.57019 ? 201 MET C CE 1 +ATOM 1418 N N . PRO A 1 202 ? -9.36703 12.24710 7.18985 1.000 66.30819 ? 202 PRO C N 1 +ATOM 1419 C CA . PRO A 1 202 ? -8.20746 13.07365 7.57535 1.000 62.57884 ? 202 PRO C CA 1 +ATOM 1420 C C . PRO A 1 202 ? -7.00169 12.80852 6.69211 1.000 54.70134 ? 202 PRO C C 1 +ATOM 1421 O O . PRO A 1 202 ? -6.39650 13.75170 6.16684 1.000 53.14437 ? 202 PRO C O 1 +ATOM 1422 C CB . PRO A 1 202 ? -7.95828 12.67223 9.03895 1.000 63.89527 ? 202 PRO C CB 1 +ATOM 1423 C CG . PRO A 1 202 ? -9.27425 12.18714 9.51834 1.000 69.01365 ? 202 PRO C CG 1 +ATOM 1424 C CD . PRO A 1 202 ? -9.91483 11.50873 8.34521 1.000 68.57149 ? 202 PRO C CD 1 +ATOM 1425 N N . ASP A 1 203 ? -6.65695 11.53248 6.49467 1.000 52.73237 ? 203 ASP C N 1 +ATOM 1426 C CA . ASP A 1 203 ? -5.50572 11.17883 5.67173 1.000 54.28366 ? 203 ASP C CA 1 +ATOM 1427 C C . ASP A 1 203 ? -5.72908 11.53966 4.20805 1.000 51.43474 ? 203 ASP C C 1 +ATOM 1428 O O . ASP A 1 203 ? -4.81936 12.05611 3.55192 1.000 57.64964 ? 203 ASP C O 1 +ATOM 1429 C CB . ASP A 1 203 ? -5.20841 9.68797 5.81703 1.000 61.27100 ? 203 ASP C CB 1 +ATOM 1430 C CG . ASP A 1 203 ? -4.70884 9.33237 7.19994 1.000 67.84532 ? 203 ASP C CG 1 +ATOM 1431 O OD1 . ASP A 1 203 ? -3.83272 10.05850 7.71664 1.000 71.18108 ? 203 ASP C OD1 1 +ATOM 1432 O OD2 . ASP A 1 203 ? -5.19974 8.33685 7.77237 1.000 70.06651 ? 203 ASP C OD2 1 +ATOM 1433 N N . PHE A 1 204 ? -6.92674 11.26843 3.67963 1.000 49.98719 ? 204 PHE C N 1 +ATOM 1434 C CA . PHE A 1 204 ? -7.24374 11.64392 2.30228 1.000 49.32963 ? 204 PHE C CA 1 +ATOM 1435 C C . PHE A 1 204 ? -7.01572 13.13002 2.07576 1.000 52.33707 ? 204 PHE C C 1 +ATOM 1436 O O . PHE A 1 204 ? -6.32986 13.53241 1.12852 1.000 52.23375 ? 204 PHE C O 1 +ATOM 1437 C CB . PHE A 1 204 ? -8.69163 11.26523 1.97852 1.000 48.42996 ? 204 PHE C CB 1 +ATOM 1438 C CG . PHE A 1 204 ? -9.10953 11.56779 0.55822 1.000 45.59562 ? 204 PHE C CG 1 +ATOM 1439 C CD1 . PHE A 1 204 ? -8.93353 10.62463 -0.44178 1.000 39.50047 ? 204 PHE C CD1 1 +ATOM 1440 C CD2 . PHE A 1 204 ? -9.70490 12.78160 0.23327 1.000 42.62849 ? 204 PHE C CD2 1 +ATOM 1441 C CE1 . PHE A 1 204 ? -9.32018 10.88225 -1.74349 1.000 39.97454 ? 204 PHE C CE1 1 +ATOM 1442 C CE2 . PHE A 1 204 ? -10.09767 13.05146 -1.07146 1.000 45.47485 ? 204 PHE C CE2 1 +ATOM 1443 C CZ . PHE A 1 204 ? -9.90303 12.09011 -2.06146 1.000 40.24666 ? 204 PHE C CZ 1 +ATOM 1444 N N . ARG A 1 205 ? -7.58328 13.96029 2.95006 1.000 52.23215 ? 205 ARG C N 1 +ATOM 1445 C CA . ARG A 1 205 ? -7.45285 15.40613 2.81131 1.000 55.91208 ? 205 ARG C CA 1 +ATOM 1446 C C . ARG A 1 205 ? -5.99732 15.84202 2.85764 1.000 53.07171 ? 205 ARG C C 1 +ATOM 1447 O O . ARG A 1 205 ? -5.59509 16.76595 2.14178 1.000 51.40842 ? 205 ARG C O 1 +ATOM 1448 C CB . ARG A 1 205 ? -8.25656 16.09679 3.91479 1.000 59.37000 ? 205 ARG C CB 1 +ATOM 1449 C CG . ARG A 1 205 ? -8.86224 17.41217 3.49740 1.000 70.04845 ? 205 ARG C CG 1 +ATOM 1450 C CD . ARG A 1 205 ? -9.63297 18.05640 4.64281 1.000 74.58704 ? 205 ARG C CD 1 +ATOM 1451 N NE . ARG A 1 205 ? -10.97754 17.50233 4.79890 1.000 72.22290 ? 205 ARG C NE 1 +ATOM 1452 C CZ . ARG A 1 205 ? -11.31662 16.61120 5.72288 1.000 74.53501 ? 205 ARG C CZ 1 +ATOM 1453 N NH1 . ARG A 1 205 ? -10.40606 16.16732 6.57906 1.000 80.52755 ? 205 ARG C NH1 1 +ATOM 1454 N NH2 . ARG A 1 205 ? -12.56235 16.16638 5.79484 1.000 72.83146 ? 205 ARG C NH2 1 +ATOM 1455 N N . ARG A 1 206 ? -5.19279 15.18030 3.68371 1.000 50.41786 ? 206 ARG C N 1 +ATOM 1456 C CA . ARG A 1 206 ? -3.80969 15.57924 3.88263 1.000 54.54543 ? 206 ARG C CA 1 +ATOM 1457 C C . ARG A 1 206 ? -2.86669 14.91334 2.88387 1.000 53.99588 ? 206 ARG C C 1 +ATOM 1458 O O . ARG A 1 206 ? -2.04728 15.59268 2.25662 1.000 50.47874 ? 206 ARG C O 1 +ATOM 1459 C CB . ARG A 1 206 ? -3.37244 15.26033 5.31684 1.000 55.11744 ? 206 ARG C CB 1 +ATOM 1460 C CG . ARG A 1 206 ? -3.84679 16.27024 6.34893 1.000 61.77559 ? 206 ARG C CG 1 +ATOM 1461 C CD . ARG A 1 206 ? -2.99116 16.22634 7.60873 1.000 64.42022 ? 206 ARG C CD 1 +ATOM 1462 N NE . ARG A 1 206 ? -3.25299 15.04500 8.42842 1.000 65.39922 ? 206 ARG C NE 1 +ATOM 1463 C CZ . ARG A 1 206 ? -4.11523 15.00705 9.44174 1.000 62.23803 ? 206 ARG C CZ 1 +ATOM 1464 N NH1 . ARG A 1 206 ? -4.81727 16.08655 9.76573 1.000 49.31214 ? 206 ARG C NH1 1 +ATOM 1465 N NH2 . ARG A 1 206 ? -4.28109 13.88473 10.13003 1.000 65.13549 ? 206 ARG C NH2 1 +ATOM 1466 N N . ARG A 1 207 ? -2.98654 13.59523 2.70712 1.000 53.57626 ? 207 ARG C N 1 +ATOM 1467 C CA A ARG A 1 207 ? -2.03333 12.85791 1.88296 0.533 56.27220 ? 207 ARG C CA 1 +ATOM 1468 C CA B ARG A 1 207 ? -2.02627 12.87224 1.88099 0.467 56.36460 ? 207 ARG C CA 1 +ATOM 1469 C C . ARG A 1 207 ? -2.33870 12.98412 0.39468 1.000 54.52610 ? 207 ARG C C 1 +ATOM 1470 O O . ARG A 1 207 ? -1.41554 13.02917 -0.42526 1.000 54.62285 ? 207 ARG C O 1 +ATOM 1471 C CB A ARG A 1 207 ? -2.01531 11.38509 2.29180 0.533 59.44648 ? 207 ARG C CB 1 +ATOM 1472 C CB B ARG A 1 207 ? -1.97373 11.40107 2.29655 0.467 59.48385 ? 207 ARG C CB 1 +ATOM 1473 C CG A ARG A 1 207 ? -1.43977 11.13071 3.67131 0.533 62.06897 ? 207 ARG C CG 1 +ATOM 1474 C CG B ARG A 1 207 ? -1.12303 11.13311 3.52998 0.467 62.15153 ? 207 ARG C CG 1 +ATOM 1475 C CD A ARG A 1 207 ? -0.49806 9.94141 3.65591 0.533 65.12648 ? 207 ARG C CD 1 +ATOM 1476 C CD B ARG A 1 207 ? -0.20264 9.93910 3.31329 0.467 65.17352 ? 207 ARG C CD 1 +ATOM 1477 N NE A ARG A 1 207 ? 0.48682 10.01974 4.72898 0.533 67.44834 ? 207 ARG C NE 1 +ATOM 1478 N NE B ARG A 1 207 ? 1.20789 10.28674 3.47322 0.467 66.05363 ? 207 ARG C NE 1 +ATOM 1479 C CZ A ARG A 1 207 ? 0.28138 9.57167 5.96213 0.533 69.12440 ? 207 ARG C CZ 1 +ATOM 1480 C CZ B ARG A 1 207 ? 1.93717 10.91120 2.55328 0.467 64.09381 ? 207 ARG C CZ 1 +ATOM 1481 N NH1 A ARG A 1 207 ? -0.87731 9.00965 6.28097 0.533 67.03814 ? 207 ARG C NH1 1 +ATOM 1482 N NH1 B ARG A 1 207 ? 1.39341 11.26449 1.39602 0.467 63.00102 ? 207 ARG C NH1 1 +ATOM 1483 N NH2 A ARG A 1 207 ? 1.23434 9.68667 6.87704 0.533 70.07028 ? 207 ARG C NH2 1 +ATOM 1484 N NH2 B ARG A 1 207 ? 3.21322 11.18564 2.79150 0.467 64.50885 ? 207 ARG C NH2 1 +ATOM 1485 N N . PHE A 1 208 ? -3.61664 13.03298 0.02033 1.000 48.31828 ? 208 PHE C N 1 +ATOM 1486 C CA . PHE A 1 208 ? -3.97597 13.15168 -1.38792 1.000 45.89405 ? 208 PHE C CA 1 +ATOM 1487 C C . PHE A 1 208 ? -4.35267 14.57682 -1.77140 1.000 45.42996 ? 208 PHE C C 1 +ATOM 1488 O O . PHE A 1 208 ? -3.67356 15.19725 -2.59144 1.000 47.45743 ? 208 PHE C O 1 +ATOM 1489 C CB . PHE A 1 208 ? -5.13003 12.21506 -1.76067 1.000 45.18092 ? 208 PHE C CB 1 +ATOM 1490 C CG . PHE A 1 208 ? -5.61703 12.42924 -3.16232 1.000 46.17677 ? 208 PHE C CG 1 +ATOM 1491 C CD1 . PHE A 1 208 ? -4.80094 12.10916 -4.24090 1.000 39.05516 ? 208 PHE C CD1 1 +ATOM 1492 C CD2 . PHE A 1 208 ? -6.85849 12.99052 -3.40772 1.000 44.23528 ? 208 PHE C CD2 1 +ATOM 1493 C CE1 . PHE A 1 208 ? -5.23032 12.32241 -5.54196 1.000 38.52578 ? 208 PHE C CE1 1 +ATOM 1494 C CE2 . PHE A 1 208 ? -7.29915 13.20368 -4.71108 1.000 42.73402 ? 208 PHE C CE2 1 +ATOM 1495 C CZ . PHE A 1 208 ? -6.47790 12.87011 -5.77530 1.000 35.39808 ? 208 PHE C CZ 1 +ATOM 1496 N N . LEU A 1 209 ? -5.43156 15.10382 -1.18704 1.000 41.07023 ? 209 LEU C N 1 +ATOM 1497 C CA . LEU A 1 209 ? -6.01712 16.35431 -1.65806 1.000 41.89097 ? 209 LEU C CA 1 +ATOM 1498 C C . LEU A 1 209 ? -5.02794 17.51385 -1.55563 1.000 46.09383 ? 209 LEU C C 1 +ATOM 1499 O O . LEU A 1 209 ? -4.72617 18.18108 -2.55177 1.000 39.20468 ? 209 LEU C O 1 +ATOM 1500 C CB . LEU A 1 209 ? -7.29102 16.65166 -0.86297 1.000 47.61722 ? 209 LEU C CB 1 +ATOM 1501 C CG . LEU A 1 209 ? -8.50124 17.22738 -1.59525 1.000 51.37316 ? 209 LEU C CG 1 +ATOM 1502 C CD1 . LEU A 1 209 ? -8.64914 16.59792 -2.97181 1.000 48.10460 ? 209 LEU C CD1 1 +ATOM 1503 C CD2 . LEU A 1 209 ? -9.76668 17.00544 -0.76142 1.000 50.91123 ? 209 LEU C CD2 1 +ATOM 1504 N N . GLN A 1 210 ? -4.51827 17.78047 -0.35125 1.000 42.66855 ? 210 GLN C N 1 +ATOM 1505 C CA . GLN A 1 210 ? -3.68283 18.96380 -0.15987 1.000 48.27478 ? 210 GLN C CA 1 +ATOM 1506 C C . GLN A 1 210 ? -2.38665 18.85439 -0.95143 1.000 41.69362 ? 210 GLN C C 1 +ATOM 1507 O O . GLN A 1 210 ? -1.98331 19.80230 -1.63110 1.000 43.44600 ? 210 GLN C O 1 +ATOM 1508 C CB . GLN A 1 210 ? -3.37609 19.17259 1.32450 1.000 51.76479 ? 210 GLN C CB 1 +ATOM 1509 C CG . GLN A 1 210 ? -4.50085 19.79046 2.12959 1.000 55.12533 ? 210 GLN C CG 1 +ATOM 1510 C CD . GLN A 1 210 ? -4.26183 19.67180 3.62420 1.000 63.72557 ? 210 GLN C CD 1 +ATOM 1511 O OE1 . GLN A 1 210 ? -5.15353 19.28392 4.37878 1.000 70.35328 ? 210 GLN C OE1 1 +ATOM 1512 N NE2 . GLN A 1 210 ? -3.05050 20.00191 4.05769 1.000 61.78603 ? 210 GLN C NE2 1 +ATOM 1513 N N . VAL A 1 211 ? -1.72161 17.69819 -0.87636 1.000 41.47182 ? 211 VAL C N 1 +ATOM 1514 C CA . VAL A 1 211 ? -0.42053 17.54501 -1.52193 1.000 40.93102 ? 211 VAL C CA 1 +ATOM 1515 C C . VAL A 1 211 ? -0.56090 17.60788 -3.04006 1.000 42.25653 ? 211 VAL C C 1 +ATOM 1516 O O . VAL A 1 211 ? 0.23881 18.26114 -3.72269 1.000 41.50307 ? 211 VAL C O 1 +ATOM 1517 C CB . VAL A 1 211 ? 0.24176 16.23338 -1.06896 1.000 48.40205 ? 211 VAL C CB 1 +ATOM 1518 C CG1 . VAL A 1 211 ? 1.41849 15.88896 -1.96553 1.000 50.53520 ? 211 VAL C CG1 1 +ATOM 1519 C CG2 . VAL A 1 211 ? 0.68374 16.34729 0.38669 1.000 53.01994 ? 211 VAL C CG2 1 +ATOM 1520 N N . CYS A 1 212 ? -1.58422 16.94270 -3.59488 1.000 40.66777 ? 212 CYS C N 1 +ATOM 1521 C CA . CYS A 1 212 ? -1.70036 16.86311 -5.04881 1.000 37.33174 ? 212 CYS C CA 1 +ATOM 1522 C C . CYS A 1 212 ? -2.16555 18.17608 -5.65540 1.000 31.74498 ? 212 CYS C C 1 +ATOM 1523 O O . CYS A 1 212 ? -1.65763 18.57689 -6.70847 1.000 39.37994 ? 212 CYS C O 1 +ATOM 1524 C CB . CYS A 1 212 ? -2.65341 15.71625 -5.43447 1.000 34.19875 ? 212 CYS C CB 1 +ATOM 1525 S SG . CYS A 1 212 ? -1.88056 14.10708 -5.17107 1.000 39.60475 ? 212 CYS C SG 1 +ATOM 1526 N N . VAL A 1 213 ? -3.11443 18.85828 -5.00354 1.000 30.56615 ? 213 VAL C N 1 +ATOM 1527 C CA . VAL A 1 213 ? -3.54942 20.15167 -5.51399 1.000 33.81504 ? 213 VAL C CA 1 +ATOM 1528 C C . VAL A 1 213 ? -2.41041 21.16147 -5.43066 1.000 40.16042 ? 213 VAL C C 1 +ATOM 1529 O O . VAL A 1 213 ? -2.18659 21.95237 -6.35639 1.000 32.48161 ? 213 VAL C O 1 +ATOM 1530 C CB . VAL A 1 213 ? -4.79817 20.64005 -4.76039 1.000 38.36160 ? 213 VAL C CB 1 +ATOM 1531 C CG1 . VAL A 1 213 ? -5.09790 22.09277 -5.09231 1.000 34.69849 ? 213 VAL C CG1 1 +ATOM 1532 C CG2 . VAL A 1 213 ? -6.02597 19.78811 -5.11695 1.000 33.61911 ? 213 VAL C CG2 1 +ATOM 1533 N N . ASN A 1 214 ? -1.64948 21.13058 -4.34001 1.000 37.88194 ? 214 ASN C N 1 +ATOM 1534 C CA . ASN A 1 214 ? -0.52973 22.06041 -4.23442 1.000 44.02975 ? 214 ASN C CA 1 +ATOM 1535 C C . ASN A 1 214 ? 0.56243 21.73532 -5.24157 1.000 38.44323 ? 214 ASN C C 1 +ATOM 1536 O O . ASN A 1 214 ? 1.21846 22.64803 -5.75501 1.000 41.80165 ? 214 ASN C O 1 +ATOM 1537 C CB . ASN A 1 214 ? 0.01900 22.06071 -2.80760 1.000 52.84102 ? 214 ASN C CB 1 +ATOM 1538 C CG . ASN A 1 214 ? -0.87055 22.82983 -1.85408 1.000 77.27893 ? 214 ASN C CG 1 +ATOM 1539 O OD1 . ASN A 1 214 ? -0.84702 22.60663 -0.64503 1.000 82.70246 ? 214 ASN C OD1 1 +ATOM 1540 N ND2 . ASN A 1 214 ? -1.67096 23.73840 -2.39980 1.000 93.53254 ? 214 ASN C ND2 1 +ATOM 1541 N N . GLU A 1 215 ? 0.75773 20.44859 -5.54346 1.000 38.89721 ? 215 GLU C N 1 +ATOM 1542 C CA . GLU A 1 215 ? 1.72642 20.05942 -6.56484 1.000 34.18387 ? 215 GLU C CA 1 +ATOM 1543 C C . GLU A 1 215 ? 1.30843 20.57673 -7.93802 1.000 33.49186 ? 215 GLU C C 1 +ATOM 1544 O O . GLU A 1 215 ? 2.13386 21.10833 -8.69334 1.000 34.81071 ? 215 GLU C O 1 +ATOM 1545 C CB . GLU A 1 215 ? 1.87248 18.53564 -6.56972 1.000 39.25046 ? 215 GLU C CB 1 +ATOM 1546 C CG . GLU A 1 215 ? 2.68171 17.98414 -7.71964 1.000 44.23288 ? 215 GLU C CG 1 +ATOM 1547 C CD . GLU A 1 215 ? 4.09811 17.66947 -7.31684 1.000 53.32228 ? 215 GLU C CD 1 +ATOM 1548 O OE1 . GLU A 1 215 ? 4.74063 16.84995 -7.99692 1.000 56.76621 ? 215 GLU C OE1 1 +ATOM 1549 O OE2 . GLU A 1 215 ? 4.56517 18.24799 -6.31357 1.000 55.69335 ? 215 GLU C OE2 1 +ATOM 1550 N N . ILE A 1 216 ? 0.01778 20.46989 -8.26172 1.000 30.67697 ? 216 ILE C N 1 +ATOM 1551 C CA . ILE A 1 216 ? -0.46671 20.99594 -9.53332 1.000 29.01499 ? 216 ILE C CA 1 +ATOM 1552 C C . ILE A 1 216 ? -0.28433 22.50857 -9.59132 1.000 35.39649 ? 216 ILE C C 1 +ATOM 1553 O O . ILE A 1 216 ? 0.16555 23.05929 -10.60400 1.000 31.83434 ? 216 ILE C O 1 +ATOM 1554 C CB . ILE A 1 216 ? -1.93751 20.58486 -9.75082 1.000 29.49048 ? 216 ILE C CB 1 +ATOM 1555 C CG1 . ILE A 1 216 ? -1.98433 19.07867 -10.05900 1.000 30.13701 ? 216 ILE C CG1 1 +ATOM 1556 C CG2 . ILE A 1 216 ? -2.54150 21.39184 -10.87186 1.000 30.08503 ? 216 ILE C CG2 1 +ATOM 1557 C CD1 . ILE A 1 216 ? -3.39485 18.50448 -10.03118 1.000 28.83533 ? 216 ILE C CD1 1 +ATOM 1558 N N . ASN A 1 217 ? -0.62335 23.20528 -8.50669 1.000 33.77476 ? 217 ASN C N 1 +ATOM 1559 C CA . ASN A 1 217 ? -0.46839 24.65417 -8.51590 1.000 36.23684 ? 217 ASN C CA 1 +ATOM 1560 C C . ASN A 1 217 ? 0.99821 25.06543 -8.61599 1.000 36.31611 ? 217 ASN C C 1 +ATOM 1561 O O . ASN A 1 217 ? 1.29987 26.14451 -9.13206 1.000 44.54107 ? 217 ASN C O 1 +ATOM 1562 C CB . ASN A 1 217 ? -1.11943 25.25890 -7.27087 1.000 35.91012 ? 217 ASN C CB 1 +ATOM 1563 C CG . ASN A 1 217 ? -2.62539 25.35067 -7.38961 1.000 34.74641 ? 217 ASN C CG 1 +ATOM 1564 O OD1 . ASN A 1 217 ? -3.15439 25.81233 -8.39556 1.000 37.13046 ? 217 ASN C OD1 1 +ATOM 1565 N ND2 . ASN A 1 217 ? -3.32498 24.93251 -6.34456 1.000 38.59315 ? 217 ASN C ND2 1 +ATOM 1566 N N . SER A 1 218 ? 1.91649 24.22249 -8.14879 1.000 36.55023 ? 218 SER C N 1 +ATOM 1567 C CA . SER A 1 218 ? 3.33727 24.56559 -8.12623 1.000 38.47022 ? 218 SER C CA 1 +ATOM 1568 C C . SER A 1 218 ? 4.03895 24.26184 -9.44198 1.000 41.80556 ? 218 SER C C 1 +ATOM 1569 O O . SER A 1 218 ? 4.95430 24.99300 -9.84030 1.000 40.34946 ? 218 SER C O 1 +ATOM 1570 C CB . SER A 1 218 ? 4.05224 23.80111 -7.01492 1.000 39.09232 ? 218 SER C CB 1 +ATOM 1571 O OG . SER A 1 218 ? 3.59512 24.19470 -5.74176 1.000 52.28761 ? 218 SER C OG 1 +ATOM 1572 N N . ARG A 1 219 ? 3.63094 23.18809 -10.12361 1.000 39.20302 ? 219 ARG C N 1 +ATOM 1573 C CA . ARG A 1 219 ? 4.46639 22.55474 -11.13201 1.000 34.79812 ? 219 ARG C CA 1 +ATOM 1574 C C . ARG A 1 219 ? 3.81393 22.41441 -12.50098 1.000 38.93358 ? 219 ARG C C 1 +ATOM 1575 O O . ARG A 1 219 ? 4.40870 21.78572 -13.38409 1.000 39.99519 ? 219 ARG C O 1 +ATOM 1576 C CB . ARG A 1 219 ? 4.90992 21.16943 -10.63289 1.000 40.51831 ? 219 ARG C CB 1 +ATOM 1577 C CG . ARG A 1 219 ? 5.73388 21.24302 -9.34725 1.000 47.89638 ? 219 ARG C CG 1 +ATOM 1578 C CD . ARG A 1 219 ? 6.59438 20.01268 -9.14660 1.000 60.40794 ? 219 ARG C CD 1 +ATOM 1579 N NE . ARG A 1 219 ? 7.80682 20.28356 -8.37223 1.000 67.44859 ? 219 ARG C NE 1 +ATOM 1580 C CZ . ARG A 1 219 ? 8.01444 19.85976 -7.12833 1.000 70.90376 ? 219 ARG C CZ 1 +ATOM 1581 N NH1 . ARG A 1 219 ? 9.15091 20.14639 -6.50813 1.000 71.05820 ? 219 ARG C NH1 1 +ATOM 1582 N NH2 . ARG A 1 219 ? 7.08589 19.15120 -6.50020 1.000 70.79203 ? 219 ARG C NH2 1 +ATOM 1583 N N . THR A 1 220 ? 2.61940 22.95061 -12.69919 1.000 33.00494 ? 220 THR C N 1 +ATOM 1584 C CA . THR A 1 220 ? 1.89186 22.88532 -13.95959 1.000 35.97304 ? 220 THR C CA 1 +ATOM 1585 C C . THR A 1 220 ? 1.37051 24.26765 -14.30423 1.000 35.99650 ? 220 THR C C 1 +ATOM 1586 O O . THR A 1 220 ? 1.37578 25.16871 -13.45925 1.000 35.69190 ? 220 THR C O 1 +ATOM 1587 C CB . THR A 1 220 ? 0.71527 21.89682 -13.85994 1.000 32.79163 ? 220 THR C CB 1 +ATOM 1588 O OG1 . THR A 1 220 ? -0.40466 22.55264 -13.25305 1.000 33.81067 ? 220 THR C OG1 1 +ATOM 1589 C CG2 . THR A 1 220 ? 1.09257 20.64197 -13.04761 1.000 33.04663 ? 220 THR C CG2 1 +ATOM 1590 N N . PRO A 1 221 ? 0.91789 24.47913 -15.54395 1.000 33.42996 ? 221 PRO C N 1 +ATOM 1591 C CA . PRO A 1 221 ? 0.24373 25.73658 -15.89498 1.000 32.32231 ? 221 PRO C CA 1 +ATOM 1592 C C . PRO A 1 221 ? -1.19935 25.84958 -15.42396 1.000 38.58389 ? 221 PRO C C 1 +ATOM 1593 O O . PRO A 1 221 ? -1.87995 26.80686 -15.80014 1.000 39.47054 ? 221 PRO C O 1 +ATOM 1594 C CB . PRO A 1 221 ? 0.31187 25.75120 -17.42495 1.000 35.37432 ? 221 PRO C CB 1 +ATOM 1595 C CG . PRO A 1 221 ? 0.40597 24.29342 -17.81099 1.000 34.92661 ? 221 PRO C CG 1 +ATOM 1596 C CD . PRO A 1 221 ? 1.24195 23.67505 -16.73579 1.000 35.34061 ? 221 PRO C CD 1 +ATOM 1597 N N . MET A 1 222 ? -1.69305 24.92101 -14.60947 1.000 35.41798 ? 222 MET C N 1 +ATOM 1598 C CA . MET A 1 222 ? -3.06118 24.95759 -14.11781 1.000 32.73938 ? 222 MET C CA 1 +ATOM 1599 C C . MET A 1 222 ? -3.11101 25.60772 -12.74051 1.000 30.41488 ? 222 MET C C 1 +ATOM 1600 O O . MET A 1 222 ? -2.26877 25.32800 -11.88051 1.000 33.92211 ? 222 MET C O 1 +ATOM 1601 C CB . MET A 1 222 ? -3.63690 23.53888 -14.03246 1.000 30.47049 ? 222 MET C CB 1 +ATOM 1602 C CG . MET A 1 222 ? -5.09844 23.49581 -13.63505 1.000 31.33928 ? 222 MET C CG 1 +ATOM 1603 S SD . MET A 1 222 ? -5.63991 21.75875 -13.57515 1.000 33.66582 ? 222 MET C SD 1 +ATOM 1604 C CE . MET A 1 222 ? -5.63312 21.35990 -15.33309 1.000 31.22823 ? 222 MET C CE 1 +ATOM 1605 N N . ARG A 1 223 ? -4.10594 26.46203 -12.53427 1.000 33.82245 ? 223 ARG C N 1 +ATOM 1606 C CA . ARG A 1 223 ? -4.41324 27.01212 -11.21885 1.000 32.08544 ? 223 ARG C CA 1 +ATOM 1607 C C . ARG A 1 223 ? -5.71698 26.39240 -10.74295 1.000 29.13939 ? 223 ARG C C 1 +ATOM 1608 O O . ARG A 1 223 ? -6.74252 26.52006 -11.41199 1.000 31.55672 ? 223 ARG C O 1 +ATOM 1609 C CB . ARG A 1 223 ? -4.51483 28.53791 -11.26289 1.000 36.51870 ? 223 ARG C CB 1 +ATOM 1610 C CG . ARG A 1 223 ? -3.18825 29.21145 -11.61291 1.000 46.63480 ? 223 ARG C CG 1 +ATOM 1611 C CD . ARG A 1 223 ? -2.07039 28.80412 -10.65304 1.000 50.67567 ? 223 ARG C CD 1 +ATOM 1612 N NE . ARG A 1 223 ? -0.74658 29.16238 -11.16425 0.693 47.68549 ? 223 ARG C NE 1 +ATOM 1613 C CZ . ARG A 1 223 ? 0.13387 28.30529 -11.67714 0.292 48.45593 ? 223 ARG C CZ 1 +ATOM 1614 N NH1 . ARG A 1 223 ? -0.13996 27.00694 -11.75030 1.000 38.53133 ? 223 ARG C NH1 1 +ATOM 1615 N NH2 . ARG A 1 223 ? 1.30566 28.75042 -12.10854 0.837 54.67206 ? 223 ARG C NH2 1 +ATOM 1616 N N . LEU A 1 224 ? -5.67135 25.74644 -9.58320 1.000 31.19965 ? 224 LEU C N 1 +ATOM 1617 C CA . LEU A 1 224 ? -6.66431 24.75557 -9.18784 1.000 33.09167 ? 224 LEU C CA 1 +ATOM 1618 C C . LEU A 1 224 ? -7.08931 25.00974 -7.75173 1.000 32.66532 ? 224 LEU C C 1 +ATOM 1619 O O . LEU A 1 224 ? -6.23526 25.20782 -6.88098 1.000 34.44507 ? 224 LEU C O 1 +ATOM 1620 C CB . LEU A 1 224 ? -6.07795 23.34302 -9.32588 1.000 33.91023 ? 224 LEU C CB 1 +ATOM 1621 C CG . LEU A 1 224 ? -6.86492 22.17409 -8.73017 1.000 34.01837 ? 224 LEU C CG 1 +ATOM 1622 C CD1 . LEU A 1 224 ? -8.16898 22.02646 -9.47973 1.000 35.41593 ? 224 LEU C CD1 1 +ATOM 1623 C CD2 . LEU A 1 224 ? -6.03430 20.91836 -8.82530 1.000 31.13475 ? 224 LEU C CD2 1 +ATOM 1624 N N . SER A 1 225 ? -8.40095 25.03753 -7.51641 1.000 32.66469 ? 225 SER C N 1 +ATOM 1625 C CA . SER A 1 225 ? -8.97121 25.04698 -6.17393 1.000 36.75315 ? 225 SER C CA 1 +ATOM 1626 C C . SER A 1 225 ? -10.02637 23.95188 -6.08499 1.000 42.73252 ? 225 SER C C 1 +ATOM 1627 O O . SER A 1 225 ? -10.41012 23.34928 -7.09311 1.000 40.48274 ? 225 SER C O 1 +ATOM 1628 C CB . SER A 1 225 ? -9.59512 26.40790 -5.82226 1.000 36.63745 ? 225 SER C CB 1 +ATOM 1629 O OG . SER A 1 225 ? -10.68813 26.70151 -6.67600 1.000 42.25772 ? 225 SER C OG 1 +ATOM 1630 N N . TYR A 1 226 ? -10.50436 23.69321 -4.86889 1.000 38.27127 ? 226 TYR C N 1 +ATOM 1631 C CA . TYR A 1 226 ? -11.53073 22.67495 -4.68981 1.000 40.69376 ? 226 TYR C CA 1 +ATOM 1632 C C . TYR A 1 226 ? -12.42528 23.01544 -3.50661 1.000 43.53546 ? 226 TYR C C 1 +ATOM 1633 O O . TYR A 1 226 ? -12.07091 23.81395 -2.63797 1.000 40.71256 ? 226 TYR C O 1 +ATOM 1634 C CB . TYR A 1 226 ? -10.91986 21.28269 -4.49414 1.000 37.15433 ? 226 TYR C CB 1 +ATOM 1635 C CG . TYR A 1 226 ? -10.06485 21.14043 -3.25230 1.000 36.34396 ? 226 TYR C CG 1 +ATOM 1636 C CD1 . TYR A 1 226 ? -8.71513 21.45249 -3.28178 1.000 39.55893 ? 226 TYR C CD1 1 +ATOM 1637 C CD2 . TYR A 1 226 ? -10.60806 20.69793 -2.05054 1.000 46.23767 ? 226 TYR C CD2 1 +ATOM 1638 C CE1 . TYR A 1 226 ? -7.92226 21.32279 -2.15638 1.000 44.35381 ? 226 TYR C CE1 1 +ATOM 1639 C CE2 . TYR A 1 226 ? -9.82319 20.56968 -0.91399 1.000 46.57984 ? 226 TYR C CE2 1 +ATOM 1640 C CZ . TYR A 1 226 ? -8.48209 20.89053 -0.97364 1.000 46.87436 ? 226 TYR C CZ 1 +ATOM 1641 O OH . TYR A 1 226 ? -7.67655 20.76638 0.13621 1.000 53.49991 ? 226 TYR C OH 1 +ATOM 1642 N N . ILE A 1 227 ? -13.59075 22.37179 -3.48617 1.000 38.15423 ? 227 ILE C N 1 +ATOM 1643 C CA . ILE A 1 227 ? -14.54196 22.42975 -2.38537 1.000 46.47272 ? 227 ILE C CA 1 +ATOM 1644 C C . ILE A 1 227 ? -14.94607 21.00568 -2.03405 1.000 47.50609 ? 227 ILE C C 1 +ATOM 1645 O O . ILE A 1 227 ? -15.20711 20.19122 -2.92571 1.000 48.03653 ? 227 ILE C O 1 +ATOM 1646 C CB . ILE A 1 227 ? -15.78065 23.26296 -2.76606 1.000 54.32118 ? 227 ILE C CB 1 +ATOM 1647 C CG1 . ILE A 1 227 ? -15.40701 24.74150 -2.88150 1.000 54.84686 ? 227 ILE C CG1 1 +ATOM 1648 C CG2 . ILE A 1 227 ? -16.90785 23.04300 -1.76951 1.000 57.16197 ? 227 ILE C CG2 1 +ATOM 1649 C CD1 . ILE A 1 227 ? -16.17868 25.47967 -3.95137 1.000 61.25743 ? 227 ILE C CD1 1 +ATOM 1650 N N . GLU A 1 228 ? -14.98885 20.69828 -0.74073 1.000 49.08605 ? 228 GLU C N 1 +ATOM 1651 C CA . GLU A 1 228 ? -15.52601 19.41837 -0.30007 1.000 52.64868 ? 228 GLU C CA 1 +ATOM 1652 C C . GLU A 1 228 ? -17.04187 19.49728 -0.21724 1.000 60.37182 ? 228 GLU C C 1 +ATOM 1653 O O . GLU A 1 228 ? -17.59352 20.42060 0.39012 1.000 67.50399 ? 228 GLU C O 1 +ATOM 1654 C CB . GLU A 1 228 ? -14.95433 19.02316 1.05739 1.000 53.98374 ? 228 GLU C CB 1 +ATOM 1655 C CG . GLU A 1 228 ? -13.47381 19.22691 1.14591 1.000 60.79252 ? 228 GLU C CG 1 +ATOM 1656 C CD . GLU A 1 228 ? -12.85200 18.51822 2.32440 1.000 68.74851 ? 228 GLU C CD 1 +ATOM 1657 O OE1 . GLU A 1 228 ? -13.51620 17.65438 2.93796 1.000 69.34180 ? 228 GLU C OE1 1 +ATOM 1658 O OE2 . GLU A 1 228 ? -11.68934 18.83658 2.62985 1.000 72.14612 ? 228 GLU C OE2 1 +ATOM 1659 N N . LYS A 1 229 ? -17.71128 18.53219 -0.83314 1.000 55.92111 ? 229 LYS C N 1 +ATOM 1660 C CA . LYS A 1 229 ? -19.15301 18.39703 -0.73350 1.000 53.83343 ? 229 LYS C CA 1 +ATOM 1661 C C . LYS A 1 229 ? -19.48511 17.28953 0.25604 1.000 59.33448 ? 229 LYS C C 1 +ATOM 1662 O O . LYS A 1 229 ? -18.83641 16.23822 0.27035 1.000 50.03049 ? 229 LYS C O 1 +ATOM 1663 C CB . LYS A 1 229 ? -19.77016 18.09601 -2.09632 1.000 55.03717 ? 229 LYS C CB 1 +ATOM 1664 C CG . LYS A 1 229 ? -19.60446 19.21298 -3.11010 1.000 60.27800 ? 229 LYS C CG 1 +ATOM 1665 C CD . LYS A 1 229 ? -19.95401 20.56637 -2.51476 1.000 66.03526 ? 229 LYS C CD 1 +ATOM 1666 C CE . LYS A 1 229 ? -20.59436 21.46743 -3.55044 1.000 68.88379 ? 229 LYS C CE 1 +ATOM 1667 N NZ . LYS A 1 229 ? -21.94706 20.98381 -3.94304 1.000 75.37887 ? 229 LYS C NZ 1 +ATOM 1668 N N . LYS A 1 230 ? -20.49082 17.53546 1.09384 1.000 70.15489 ? 230 LYS C N 1 +ATOM 1669 C CA . LYS A 1 230 ? -20.85924 16.60549 2.15213 1.000 77.19060 ? 230 LYS C CA 1 +ATOM 1670 C C . LYS A 1 230 ? -22.34373 16.28268 2.06934 1.000 80.17522 ? 230 LYS C C 1 +ATOM 1671 O O . LYS A 1 230 ? -23.17533 17.18538 1.93224 1.000 80.63519 ? 230 LYS C O 1 +ATOM 1672 C CB . LYS A 1 230 ? -20.51870 17.17311 3.53346 1.000 78.15270 ? 230 LYS C CB 1 +ATOM 1673 C CG . LYS A 1 230 ? -19.06649 16.96892 3.92731 1.000 76.61063 ? 230 LYS C CG 1 +ATOM 1674 C CD . LYS A 1 230 ? -18.70161 17.69480 5.20890 1.000 75.25879 ? 230 LYS C CD 1 +ATOM 1675 N N . LYS A 1 231 ? -22.66673 14.99161 2.14282 1.000 84.70724 ? 231 LYS C N 1 +ATOM 1676 C CA . LYS A 1 231 ? -24.04572 14.52080 2.27232 1.000 88.00899 ? 231 LYS C CA 1 +ATOM 1677 C C . LYS A 1 231 ? -24.32094 14.37237 3.76082 1.000 91.79943 ? 231 LYS C C 1 +ATOM 1678 O O . LYS A 1 231 ? -24.10726 13.31306 4.35152 1.000 92.70543 ? 231 LYS C O 1 +ATOM 1679 C CB . LYS A 1 231 ? -24.24836 13.20465 1.52983 1.000 85.90214 ? 231 LYS C CB 1 +ATOM 1680 C CG . LYS A 1 231 ? -25.69259 12.86781 1.20301 1.000 87.80891 ? 231 LYS C CG 1 +ATOM 1681 C CD . LYS A 1 231 ? -26.25546 13.80662 0.15211 1.000 87.65033 ? 231 LYS C CD 1 +ATOM 1682 C CE . LYS A 1 231 ? -27.28942 13.10398 -0.70772 1.000 85.20492 ? 231 LYS C CE 1 +ATOM 1683 N NZ . LYS A 1 231 ? -28.26527 14.06558 -1.28768 1.000 84.40880 ? 231 LYS C NZ 1 +ATOM 1684 N N . GLY A 1 232 ? -24.78683 15.45309 4.37953 1.000 92.27343 ? 232 GLY C N 1 +ATOM 1685 C CA . GLY A 1 232 ? -24.96131 15.46375 5.81567 1.000 90.03083 ? 232 GLY C CA 1 +ATOM 1686 C C . GLY A 1 232 ? -23.63625 15.42455 6.54828 1.000 87.20321 ? 232 GLY C C 1 +ATOM 1687 O O . GLY A 1 232 ? -22.94837 16.44469 6.64970 1.000 85.43526 ? 232 GLY C O 1 +ATOM 1688 N N . ARG A 1 233 ? -23.25822 14.24820 7.05055 1.000 88.20262 ? 233 ARG C N 1 +ATOM 1689 C CA . ARG A 1 233 ? -22.02157 14.08754 7.80680 1.000 86.34463 ? 233 ARG C CA 1 +ATOM 1690 C C . ARG A 1 233 ? -20.85848 13.57677 6.96800 1.000 87.37326 ? 233 ARG C C 1 +ATOM 1691 O O . ARG A 1 233 ? -19.70626 13.91670 7.25888 1.000 90.25720 ? 233 ARG C O 1 +ATOM 1692 C CB . ARG A 1 233 ? -22.24024 13.13281 8.98709 1.000 80.55045 ? 233 ARG C CB 1 +ATOM 1693 N N . GLN A 1 234 ? -21.12792 12.78063 5.93570 1.000 81.63566 ? 234 GLN C N 1 +ATOM 1694 C CA . GLN A 1 234 ? -20.07927 12.15682 5.13956 1.000 76.93490 ? 234 GLN C CA 1 +ATOM 1695 C C . GLN A 1 234 ? -19.64679 13.07347 3.99966 1.000 74.71383 ? 234 GLN C C 1 +ATOM 1696 O O . GLN A 1 234 ? -20.48602 13.57433 3.24329 1.000 73.62569 ? 234 GLN C O 1 +ATOM 1697 C CB . GLN A 1 234 ? -20.56079 10.81700 4.58074 1.000 72.45839 ? 234 GLN C CB 1 +ATOM 1698 N N . THR A 1 235 ? -18.33558 13.28736 3.88233 1.000 69.14346 ? 235 THR C N 1 +ATOM 1699 C CA . THR A 1 235 ? -17.76219 13.96366 2.72110 1.000 61.52960 ? 235 THR C CA 1 +ATOM 1700 C C . THR A 1 235 ? -17.78181 13.00292 1.53813 1.000 51.71931 ? 235 THR C C 1 +ATOM 1701 O O . THR A 1 235 ? -17.05724 12.00447 1.53161 1.000 55.98016 ? 235 THR C O 1 +ATOM 1702 C CB . THR A 1 235 ? -16.33846 14.42730 3.02132 1.000 66.85925 ? 235 THR C CB 1 +ATOM 1703 O OG1 . THR A 1 235 ? -16.34368 15.32988 4.13592 1.000 74.63695 ? 235 THR C OG1 1 +ATOM 1704 C CG2 . THR A 1 235 ? -15.74888 15.13933 1.81931 1.000 66.69725 ? 235 THR C CG2 1 +ATOM 1705 N N . THR A 1 236 ? -18.60763 13.29525 0.53498 1.000 52.47022 ? 236 THR C N 1 +ATOM 1706 C CA . THR A 1 236 ? -18.85595 12.36076 -0.55841 1.000 48.87659 ? 236 THR C CA 1 +ATOM 1707 C C . THR A 1 236 ? -18.00370 12.61630 -1.79614 1.000 50.18482 ? 236 THR C C 1 +ATOM 1708 O O . THR A 1 236 ? -17.46122 11.66470 -2.36979 1.000 48.28102 ? 236 THR C O 1 +ATOM 1709 C CB . THR A 1 236 ? -20.33547 12.39148 -0.94213 1.000 54.26024 ? 236 THR C CB 1 +ATOM 1710 O OG1 . THR A 1 236 ? -20.67405 13.67858 -1.47377 1.000 54.66180 ? 236 THR C OG1 1 +ATOM 1711 C CG2 . THR A 1 236 ? -21.18105 12.12490 0.27561 1.000 61.60103 ? 236 THR C CG2 1 +ATOM 1712 N N . HIS A 1 237 ? -17.86684 13.86791 -2.23196 1.000 43.71838 ? 237 HIS C N 1 +ATOM 1713 C CA . HIS A 1 237 ? -17.10105 14.15764 -3.43541 1.000 44.98722 ? 237 HIS C CA 1 +ATOM 1714 C C . HIS A 1 237 ? -16.37560 15.48638 -3.29219 1.000 44.74914 ? 237 HIS C C 1 +ATOM 1715 O O . HIS A 1 237 ? -16.61959 16.26542 -2.36758 1.000 44.29557 ? 237 HIS C O 1 +ATOM 1716 C CB . HIS A 1 237 ? -17.98538 14.14923 -4.69093 1.000 53.73275 ? 237 HIS C CB 1 +ATOM 1717 C CG . HIS A 1 237 ? -19.20995 15.00231 -4.59103 1.000 62.14507 ? 237 HIS C CG 1 +ATOM 1718 N ND1 . HIS A 1 237 ? -20.30038 14.65285 -3.82367 1.000 66.95725 ? 237 HIS C ND1 1 +ATOM 1719 C CD2 . HIS A 1 237 ? -19.53433 16.17016 -5.19644 1.000 65.76328 ? 237 HIS C CD2 1 +ATOM 1720 C CE1 . HIS A 1 237 ? -21.23447 15.58022 -3.94299 1.000 66.91468 ? 237 HIS C CE1 1 +ATOM 1721 N NE2 . HIS A 1 237 ? -20.79596 16.51035 -4.77273 1.000 66.96167 ? 237 HIS C NE2 1 +ATOM 1722 N N . ILE A 1 238 ? -15.46046 15.72358 -4.22811 1.000 41.17909 ? 238 ILE C N 1 +ATOM 1723 C CA . ILE A 1 238 ? -14.68607 16.95525 -4.31226 1.000 39.34900 ? 238 ILE C CA 1 +ATOM 1724 C C . ILE A 1 238 ? -15.01996 17.63427 -5.63351 1.000 41.39702 ? 238 ILE C C 1 +ATOM 1725 O O . ILE A 1 238 ? -14.98050 16.99303 -6.68910 1.000 39.88237 ? 238 ILE C O 1 +ATOM 1726 C CB . ILE A 1 238 ? -13.17266 16.68429 -4.21810 1.000 37.78202 ? 238 ILE C CB 1 +ATOM 1727 C CG1 . ILE A 1 238 ? -12.84793 15.75733 -3.04353 1.000 43.15987 ? 238 ILE C CG1 1 +ATOM 1728 C CG2 . ILE A 1 238 ? -12.40236 18.00280 -4.13221 1.000 36.15203 ? 238 ILE C CG2 1 +ATOM 1729 C CD1 . ILE A 1 238 ? -13.27978 16.29641 -1.70626 1.000 46.77397 ? 238 ILE C CD1 1 +ATOM 1730 N N . VAL A 1 239 ? -15.33286 18.92707 -5.58234 1.000 35.36846 ? 239 VAL C N 1 +ATOM 1731 C CA . VAL A 1 239 ? -15.55813 19.72199 -6.78426 1.000 37.82462 ? 239 VAL C CA 1 +ATOM 1732 C C . VAL A 1 239 ? -14.30385 20.54491 -7.04957 1.000 41.25841 ? 239 VAL C C 1 +ATOM 1733 O O . VAL A 1 239 ? -13.98082 21.46871 -6.29052 1.000 41.49536 ? 239 VAL C O 1 +ATOM 1734 C CB . VAL A 1 239 ? -16.78544 20.63041 -6.64699 1.000 39.38099 ? 239 VAL C CB 1 +ATOM 1735 C CG1 . VAL A 1 239 ? -17.01346 21.41741 -7.94305 1.000 38.48841 ? 239 VAL C CG1 1 +ATOM 1736 C CG2 . VAL A 1 239 ? -18.01669 19.81692 -6.28657 1.000 46.82091 ? 239 VAL C CG2 1 +ATOM 1737 N N . PHE A 1 240 ? -13.61765 20.24196 -8.14736 1.000 37.92584 ? 240 PHE C N 1 +ATOM 1738 C CA . PHE A 1 240 ? -12.39503 20.93579 -8.53583 1.000 35.91154 ? 240 PHE C CA 1 +ATOM 1739 C C . PHE A 1 240 ? -12.73655 22.00415 -9.56024 1.000 40.07203 ? 240 PHE C C 1 +ATOM 1740 O O . PHE A 1 240 ? -13.47729 21.73576 -10.50832 1.000 37.47849 ? 240 PHE C O 1 +ATOM 1741 C CB . PHE A 1 240 ? -11.37382 19.96337 -9.13600 1.000 33.39586 ? 240 PHE C CB 1 +ATOM 1742 C CG . PHE A 1 240 ? -10.91292 18.89806 -8.19235 1.000 33.03939 ? 240 PHE C CG 1 +ATOM 1743 C CD1 . PHE A 1 240 ? -9.82631 19.10338 -7.36550 1.000 31.73309 ? 240 PHE C CD1 1 +ATOM 1744 C CD2 . PHE A 1 240 ? -11.54642 17.65923 -8.16582 1.000 31.97390 ? 240 PHE C CD2 1 +ATOM 1745 C CE1 . PHE A 1 240 ? -9.36575 18.08325 -6.50614 1.000 31.26705 ? 240 PHE C CE1 1 +ATOM 1746 C CE2 . PHE A 1 240 ? -11.12242 16.66554 -7.30497 1.000 35.44173 ? 240 PHE C CE2 1 +ATOM 1747 C CZ . PHE A 1 240 ? -10.03398 16.86696 -6.47912 1.000 33.57206 ? 240 PHE C CZ 1 +ATOM 1748 N N . SER A 1 241 ? -12.21256 23.21512 -9.36296 1.000 37.94868 ? 241 SER C N 1 +ATOM 1749 C CA . SER A 1 241 ? -12.32524 24.29074 -10.33755 1.000 30.11080 ? 241 SER C CA 1 +ATOM 1750 C C . SER A 1 241 ? -10.91803 24.70050 -10.74225 1.000 31.25957 ? 241 SER C C 1 +ATOM 1751 O O . SER A 1 241 ? -10.03131 24.80410 -9.88623 1.000 32.67363 ? 241 SER C O 1 +ATOM 1752 C CB . SER A 1 241 ? -13.09102 25.49594 -9.76440 1.000 38.36816 ? 241 SER C CB 1 +ATOM 1753 O OG . SER A 1 241 ? -14.43079 25.14512 -9.42549 1.000 43.45772 ? 241 SER C OG 1 +ATOM 1754 N N . PHE A 1 242 ? -10.68872 24.88457 -12.04122 1.000 33.28487 ? 242 PHE C N 1 +ATOM 1755 C CA . PHE A 1 242 ? -9.34001 25.21186 -12.48680 1.000 36.63238 ? 242 PHE C CA 1 +ATOM 1756 C C . PHE A 1 242 ? -9.39556 26.17466 -13.65947 1.000 33.16741 ? 242 PHE C C 1 +ATOM 1757 O O . PHE A 1 242 ? -10.41013 26.29362 -14.35069 1.000 33.35723 ? 242 PHE C O 1 +ATOM 1758 C CB . PHE A 1 242 ? -8.52146 23.95845 -12.86058 1.000 37.51239 ? 242 PHE C CB 1 +ATOM 1759 C CG . PHE A 1 242 ? -9.07664 23.16840 -14.02147 1.000 33.38648 ? 242 PHE C CG 1 +ATOM 1760 C CD1 . PHE A 1 242 ? -8.68975 23.45146 -15.32366 1.000 34.08685 ? 242 PHE C CD1 1 +ATOM 1761 C CD2 . PHE A 1 242 ? -9.94985 22.11789 -13.80314 1.000 35.70369 ? 242 PHE C CD2 1 +ATOM 1762 C CE1 . PHE A 1 242 ? -9.18413 22.71906 -16.39130 1.000 35.33379 ? 242 PHE C CE1 1 +ATOM 1763 C CE2 . PHE A 1 242 ? -10.44648 21.38083 -14.86532 1.000 34.48316 ? 242 PHE C CE2 1 +ATOM 1764 C CZ . PHE A 1 242 ? -10.06448 21.67864 -16.15283 1.000 35.78060 ? 242 PHE C CZ 1 +ATOM 1765 N N . ARG A 1 243 ? -8.28164 26.89240 -13.83600 1.000 35.06654 ? 243 ARG C N 1 +ATOM 1766 C CA . ARG A 1 243 ? -8.04867 27.79289 -14.95316 1.000 32.41411 ? 243 ARG C CA 1 +ATOM 1767 C C . ARG A 1 243 ? -6.60331 27.60861 -15.39376 1.000 29.11339 ? 243 ARG C C 1 +ATOM 1768 O O . ARG A 1 243 ? -5.77463 27.07011 -14.65295 1.000 35.33817 ? 243 ARG C O 1 +ATOM 1769 C CB . ARG A 1 243 ? -8.26351 29.28105 -14.57696 1.000 36.78224 ? 243 ARG C CB 1 +ATOM 1770 C CG . ARG A 1 243 ? -9.63139 29.67012 -14.06366 1.000 55.66948 ? 243 ARG C CG 1 +ATOM 1771 C CD . ARG A 1 243 ? -9.54494 30.91619 -13.15985 1.000 69.12272 ? 243 ARG C CD 1 +ATOM 1772 N NE . ARG A 1 243 ? -8.42483 31.80062 -13.49537 1.000 79.67338 ? 243 ARG C NE 1 +ATOM 1773 C CZ . ARG A 1 243 ? -7.36789 32.01639 -12.71152 1.000 83.97175 ? 243 ARG C CZ 1 +ATOM 1774 N NH1 . ARG A 1 243 ? -6.40242 32.83887 -13.10667 1.000 87.44791 ? 243 ARG C NH1 1 +ATOM 1775 N NH2 . ARG A 1 243 ? -7.27219 31.41368 -11.53203 1.000 80.81603 ? 243 ARG C NH2 1 +ATOM 1776 N N . ASP A 1 244 ? -6.30333 28.05771 -16.61008 1.000 32.51186 ? 244 ASP C N 1 +ATOM 1777 C CA . ASP A 1 244 ? -4.93750 28.03282 -17.11967 1.000 38.75954 ? 244 ASP C CA 1 +ATOM 1778 C C . ASP A 1 244 ? -4.19969 29.30468 -16.71562 1.000 34.26101 ? 244 ASP C C 1 +ATOM 1779 O O . ASP A 1 244 ? -4.80195 30.37983 -16.65250 1.000 43.22290 ? 244 ASP C O 1 +ATOM 1780 C CB . ASP A 1 244 ? -4.93763 27.88308 -18.64351 1.000 50.59458 ? 244 ASP C CB 1 +ATOM 1781 C CG . ASP A 1 244 ? -3.59281 27.44411 -19.18326 1.000 61.83499 ? 244 ASP C CG 1 +ATOM 1782 O OD1 . ASP A 1 244 ? -3.44941 26.25471 -19.54591 1.000 61.65021 ? 244 ASP C OD1 1 +ATOM 1783 O OD2 . ASP A 1 244 ? -2.67686 28.28626 -19.24429 1.000 60.99234 ? 244 ASP C OD2 1 +ATOM 1784 N N . ILE A 1 245 ? -2.89788 29.16408 -16.41612 1.000 36.31511 ? 245 ILE C N 1 +ATOM 1785 C CA . ILE A 1 245 ? -2.06054 30.32406 -16.09149 1.000 44.67186 ? 245 ILE C CA 1 +ATOM 1786 C C . ILE A 1 245 ? -2.05345 31.31739 -17.24523 1.000 50.45201 ? 245 ILE C C 1 +ATOM 1787 O O . ILE A 1 245 ? -1.95350 32.53321 -17.02858 1.000 56.56660 ? 245 ILE C O 1 +ATOM 1788 C CB . ILE A 1 245 ? -0.63044 29.87667 -15.71895 1.000 47.07415 ? 245 ILE C CB 1 +ATOM 1789 N N . THR A 1 246 ? -2.19535 30.83081 -18.48514 1.000 53.80939 ? 246 THR C N 1 +ATOM 1790 C CA . THR A 1 246 ? -2.49414 31.70772 -19.61963 1.000 63.67629 ? 246 THR C CA 1 +ATOM 1791 C C . THR A 1 246 ? -3.82534 32.44275 -19.46599 1.000 77.07490 ? 246 THR C C 1 +ATOM 1792 O O . THR A 1 246 ? -4.23303 33.14219 -20.39928 1.000 82.45301 ? 246 THR C O 1 +ATOM 1793 C CB . THR A 1 246 ? -2.49859 30.91036 -20.92810 1.000 60.05931 ? 246 THR C CB 1 +ATOM 1794 N N . SER A 1 247 ? -4.50731 32.26372 -18.33488 1.000 83.67116 ? 247 SER C N 1 +ATOM 1795 C CA . SER A 1 247 ? -5.68020 33.04142 -17.91958 1.000 85.41727 ? 247 SER C CA 1 +ATOM 1796 C C . SER A 1 247 ? -6.92376 32.73338 -18.74459 1.000 93.76707 ? 247 SER C C 1 +ATOM 1797 O O . SER A 1 247 ? -7.82985 32.05016 -18.26360 1.000 97.71144 ? 247 SER C O 1 +ATOM 1798 C CB . SER A 1 247 ? -5.36577 34.53382 -17.96176 1.000 75.04098 ? 247 SER C CB 1 +ATOM 1799 O OG . SER A 1 247 ? -4.80373 34.93712 -16.72555 1.000 73.97416 ? 247 SER C OG 1 +ATOM 1800 N N . ASN B 1 14 ? -5.59546 41.78109 31.93169 1.000 84.83658 ? 14 ASN A N 1 +ATOM 1801 C CA . ASN B 1 14 ? -5.27839 41.93799 30.51866 1.000 79.05224 ? 14 ASN A CA 1 +ATOM 1802 C C . ASN B 1 14 ? -5.69307 40.68676 29.74849 1.000 73.98163 ? 14 ASN A C 1 +ATOM 1803 O O . ASN B 1 14 ? -6.72507 40.08155 30.03993 1.000 81.91614 ? 14 ASN A O 1 +ATOM 1804 C CB . ASN B 1 14 ? -3.78407 42.22011 30.32807 1.000 77.96425 ? 14 ASN A CB 1 +ATOM 1805 N N . SER B 1 15 ? -4.89440 40.29686 28.77109 1.000 56.21051 ? 15 SER A N 1 +ATOM 1806 C CA . SER B 1 15 ? -5.16371 39.08234 28.02180 1.000 48.77491 ? 15 SER A CA 1 +ATOM 1807 C C . SER B 1 15 ? -4.18493 37.99030 28.44051 1.000 35.78974 ? 15 SER A C 1 +ATOM 1808 O O . SER B 1 15 ? -3.11129 38.28385 28.98398 1.000 40.60116 ? 15 SER A O 1 +ATOM 1809 C CB . SER B 1 15 ? -5.06729 39.34796 26.50999 1.000 51.30727 ? 15 SER A CB 1 +ATOM 1810 O OG . SER B 1 15 ? -3.76253 39.16343 26.02163 1.000 48.77139 ? 15 SER A OG 1 +ATOM 1811 N N . PRO B 1 16 ? -4.53384 36.71902 28.23897 1.000 44.34857 ? 16 PRO A N 1 +ATOM 1812 C CA . PRO B 1 16 ? -3.64632 35.63775 28.68773 1.000 40.75633 ? 16 PRO A CA 1 +ATOM 1813 C C . PRO B 1 16 ? -2.26049 35.75641 28.07206 1.000 36.43110 ? 16 PRO A C 1 +ATOM 1814 O O . PRO B 1 16 ? -2.10727 36.02312 26.87592 1.000 39.16634 ? 16 PRO A O 1 +ATOM 1815 C CB . PRO B 1 16 ? -4.36910 34.37045 28.22248 1.000 40.80587 ? 16 PRO A CB 1 +ATOM 1816 C CG . PRO B 1 16 ? -5.80135 34.75795 28.16460 1.000 41.12288 ? 16 PRO A CG 1 +ATOM 1817 C CD . PRO B 1 16 ? -5.80884 36.19532 27.71745 1.000 38.10775 ? 16 PRO A CD 1 +ATOM 1818 N N . ARG B 1 17 ? -1.24566 35.59048 28.91151 1.000 33.25283 ? 17 ARG A N 1 +ATOM 1819 C CA . ARG B 1 17 ? 0.12659 35.50890 28.43226 1.000 35.48820 ? 17 ARG A CA 1 +ATOM 1820 C C . ARG B 1 17 ? 0.40249 34.07267 28.00528 1.000 34.95621 ? 17 ARG A C 1 +ATOM 1821 O O . ARG B 1 17 ? 0.39477 33.15068 28.83165 1.000 32.33431 ? 17 ARG A O 1 +ATOM 1822 C CB . ARG B 1 17 ? 1.10780 35.95882 29.50557 1.000 40.66176 ? 17 ARG A CB 1 +ATOM 1823 C CG . ARG B 1 17 ? 2.54429 35.99140 29.01601 1.000 45.78802 ? 17 ARG A CG 1 +ATOM 1824 C CD . ARG B 1 17 ? 3.51003 36.04720 30.18093 1.000 57.67314 ? 17 ARG A CD 1 +ATOM 1825 N NE . ARG B 1 17 ? 3.14603 37.09564 31.12555 1.000 61.27237 ? 17 ARG A NE 1 +ATOM 1826 C CZ . ARG B 1 17 ? 4.02952 37.78244 31.83624 1.000 61.12292 ? 17 ARG A CZ 1 +ATOM 1827 N NH1 . ARG B 1 17 ? 5.32097 37.52181 31.70015 1.000 52.03866 ? 17 ARG A NH1 1 +ATOM 1828 N NH2 . ARG B 1 17 ? 3.62404 38.72596 32.67701 1.000 65.97776 ? 17 ARG A NH2 1 +ATOM 1829 N N . ILE B 1 18 ? 0.59766 33.87444 26.71072 1.000 28.17324 ? 18 ILE A N 1 +ATOM 1830 C CA . ILE B 1 18 ? 1.02294 32.57398 26.20315 1.000 25.23053 ? 18 ILE A CA 1 +ATOM 1831 C C . ILE B 1 18 ? 2.53150 32.48426 26.37377 1.000 31.09674 ? 18 ILE A C 1 +ATOM 1832 O O . ILE B 1 18 ? 3.26339 33.39585 25.97093 1.000 30.74419 ? 18 ILE A O 1 +ATOM 1833 C CB . ILE B 1 18 ? 0.61032 32.41414 24.72701 1.000 26.92605 ? 18 ILE A CB 1 +ATOM 1834 C CG1 . ILE B 1 18 ? -0.83885 32.89614 24.50409 1.000 28.92382 ? 18 ILE A CG1 1 +ATOM 1835 C CG2 . ILE B 1 18 ? 0.83062 30.97595 24.24277 1.000 28.10059 ? 18 ILE A CG2 1 +ATOM 1836 C CD1 . ILE B 1 18 ? -1.86282 32.23748 25.43592 1.000 32.21157 ? 18 ILE A CD1 1 +ATOM 1837 N N . VAL B 1 19 ? 3.00057 31.40502 27.00232 1.000 29.92195 ? 19 VAL A N 1 +ATOM 1838 C CA . VAL B 1 19 ? 4.42115 31.18021 27.25212 1.000 26.73058 ? 19 VAL A CA 1 +ATOM 1839 C C . VAL B 1 19 ? 4.76103 29.76844 26.79703 1.000 32.72838 ? 19 VAL A C 1 +ATOM 1840 O O . VAL B 1 19 ? 4.06036 28.81526 27.15290 1.000 32.84179 ? 19 VAL A O 1 +ATOM 1841 C CB . VAL B 1 19 ? 4.78474 31.36165 28.73945 1.000 32.35803 ? 19 VAL A CB 1 +ATOM 1842 C CG1 . VAL B 1 19 ? 6.29546 31.27625 28.93692 1.000 34.26680 ? 19 VAL A CG1 1 +ATOM 1843 C CG2 . VAL B 1 19 ? 4.23689 32.68475 29.27983 1.000 31.02813 ? 19 VAL A CG2 1 +ATOM 1844 N N . GLN B 1 20 ? 5.83648 29.63148 26.02563 1.000 32.61209 ? 20 GLN A N 1 +ATOM 1845 C CA . GLN B 1 20 ? 6.24942 28.32456 25.53116 1.000 28.53396 ? 20 GLN A CA 1 +ATOM 1846 C C . GLN B 1 20 ? 7.75907 28.28546 25.36247 1.000 29.98991 ? 20 GLN A C 1 +ATOM 1847 O O . GLN B 1 20 ? 8.40123 29.31171 25.13149 1.000 26.86301 ? 20 GLN A O 1 +ATOM 1848 C CB . GLN B 1 20 ? 5.58196 27.99968 24.19150 1.000 24.38711 ? 20 GLN A CB 1 +ATOM 1849 C CG . GLN B 1 20 ? 5.97342 28.99497 23.10368 1.000 29.34708 ? 20 GLN A CG 1 +ATOM 1850 C CD . GLN B 1 20 ? 4.94583 29.08772 21.99788 1.000 32.03075 ? 20 GLN A CD 1 +ATOM 1851 O OE1 . GLN B 1 20 ? 3.76874 28.74277 22.17983 1.000 29.71251 ? 20 GLN A OE1 1 +ATOM 1852 N NE2 . GLN B 1 20 ? 5.38982 29.54203 20.83022 1.000 28.59859 ? 20 GLN A NE2 1 +ATOM 1853 N N . SER B 1 21 ? 8.32041 27.08474 25.43915 1.000 30.01417 ? 21 SER A N 1 +ATOM 1854 C CA . SER B 1 21 ? 9.74655 26.95473 25.18097 1.000 29.00975 ? 21 SER A CA 1 +ATOM 1855 C C . SER B 1 21 ? 10.04436 27.37708 23.74637 1.000 28.21949 ? 21 SER A C 1 +ATOM 1856 O O . SER B 1 21 ? 9.23613 27.16718 22.83598 1.000 29.05136 ? 21 SER A O 1 +ATOM 1857 C CB . SER B 1 21 ? 10.19707 25.50841 25.42024 1.000 28.35228 ? 21 SER A CB 1 +ATOM 1858 O OG . SER B 1 21 ? 11.42967 25.20241 24.77832 1.000 33.16491 ? 21 SER A OG 1 +ATOM 1859 N N . ASN B 1 22 ? 11.21575 27.98714 23.55246 1.000 31.97985 ? 22 ASN A N 1 +ATOM 1860 C CA . ASN B 1 22 ? 11.66346 28.31787 22.20363 1.000 30.15896 ? 22 ASN A CA 1 +ATOM 1861 C C . ASN B 1 22 ? 11.77713 27.07407 21.32757 1.000 29.49659 ? 22 ASN A C 1 +ATOM 1862 O O . ASN B 1 22 ? 11.66021 27.16692 20.10166 1.000 27.33918 ? 22 ASN A O 1 +ATOM 1863 C CB . ASN B 1 22 ? 13.00694 29.06089 22.26327 1.000 27.59249 ? 22 ASN A CB 1 +ATOM 1864 C CG . ASN B 1 22 ? 12.87837 30.45307 22.87503 1.000 25.97584 ? 22 ASN A CG 1 +ATOM 1865 O OD1 . ASN B 1 22 ? 11.76835 30.94313 23.08966 1.000 29.26384 ? 22 ASN A OD1 1 +ATOM 1866 N ND2 . ASN B 1 22 ? 14.01388 31.09956 23.13705 1.000 28.46511 ? 22 ASN A ND2 1 +ATOM 1867 N N . ASP B 1 23 ? 11.99278 25.89485 21.92215 1.000 28.93467 ? 23 ASP A N 1 +ATOM 1868 C CA . ASP B 1 23 ? 12.00545 24.69924 21.09118 1.000 28.96848 ? 23 ASP A CA 1 +ATOM 1869 C C . ASP B 1 23 ? 10.63990 24.42965 20.47641 1.000 29.37277 ? 23 ASP A C 1 +ATOM 1870 O O . ASP B 1 23 ? 10.55667 23.79204 19.42220 1.000 27.53594 ? 23 ASP A O 1 +ATOM 1871 C CB . ASP B 1 23 ? 12.46236 23.48294 21.90064 1.000 31.48354 ? 23 ASP A CB 1 +ATOM 1872 C CG . ASP B 1 23 ? 13.89640 23.61570 22.39889 1.000 42.32921 ? 23 ASP A CG 1 +ATOM 1873 O OD1 . ASP B 1 23 ? 14.72639 24.27549 21.73157 1.000 41.77736 ? 23 ASP A OD1 1 +ATOM 1874 O OD2 . ASP B 1 23 ? 14.19022 23.05072 23.47352 1.000 48.81020 ? 23 ASP A OD2 1 +ATOM 1875 N N . LEU B 1 24 ? 9.56760 24.89700 21.10987 1.000 27.32943 ? 24 LEU A N 1 +ATOM 1876 C CA . LEU B 1 24 ? 8.24825 24.79221 20.49902 1.000 25.84690 ? 24 LEU A CA 1 +ATOM 1877 C C . LEU B 1 24 ? 8.06082 25.86380 19.42815 1.000 29.42584 ? 24 LEU A C 1 +ATOM 1878 O O . LEU B 1 24 ? 7.56152 25.58397 18.33162 1.000 30.63415 ? 24 LEU A O 1 +ATOM 1879 C CB . LEU B 1 24 ? 7.17294 24.89497 21.58410 1.000 31.19831 ? 24 LEU A CB 1 +ATOM 1880 C CG . LEU B 1 24 ? 5.73651 24.49860 21.23178 1.000 37.44572 ? 24 LEU A CG 1 +ATOM 1881 C CD1 . LEU B 1 24 ? 5.01135 25.59766 20.49326 1.000 38.70945 ? 24 LEU A CD1 1 +ATOM 1882 C CD2 . LEU B 1 24 ? 5.74024 23.20520 20.42470 1.000 38.72623 ? 24 LEU A CD2 1 +ATOM 1883 N N . THR B 1 25 ? 8.44658 27.10825 19.73239 1.000 26.83025 ? 25 THR A N 1 +ATOM 1884 C CA . THR B 1 25 ? 8.38310 28.16177 18.71607 1.000 27.88381 ? 25 THR A CA 1 +ATOM 1885 C C . THR B 1 25 ? 9.11478 27.76301 17.43417 1.000 29.98633 ? 25 THR A C 1 +ATOM 1886 O O . THR B 1 25 ? 8.69222 28.12999 16.32297 1.000 27.88410 ? 25 THR A O 1 +ATOM 1887 C CB . THR B 1 25 ? 8.99058 29.44624 19.28609 1.000 24.12668 ? 25 THR A CB 1 +ATOM 1888 O OG1 . THR B 1 25 ? 8.38042 29.75133 20.55227 1.000 26.94268 ? 25 THR A OG1 1 +ATOM 1889 C CG2 . THR B 1 25 ? 8.75395 30.60257 18.32198 1.000 26.30818 ? 25 THR A CG2 1 +ATOM 1890 N N . GLU B 1 26 ? 10.20694 27.01504 17.56575 1.000 26.71675 ? 26 GLU A N 1 +ATOM 1891 C CA . GLU B 1 26 ? 11.04945 26.58635 16.45366 1.000 23.67281 ? 26 GLU A CA 1 +ATOM 1892 C C . GLU B 1 26 ? 10.68267 25.20805 15.91438 1.000 26.12308 ? 26 GLU A C 1 +ATOM 1893 O O . GLU B 1 26 ? 11.31789 24.74997 14.96219 1.000 29.15798 ? 26 GLU A O 1 +ATOM 1894 C CB . GLU B 1 26 ? 12.52276 26.57492 16.87678 1.000 27.11961 ? 26 GLU A CB 1 +ATOM 1895 C CG . GLU B 1 26 ? 13.05066 27.95300 17.31898 1.000 26.82964 ? 26 GLU A CG 1 +ATOM 1896 C CD . GLU B 1 26 ? 14.47590 27.91857 17.80765 1.000 34.27740 ? 26 GLU A CD 1 +ATOM 1897 O OE1 . GLU B 1 26 ? 14.99162 26.80857 18.09143 1.000 30.55415 ? 26 GLU A OE1 1 +ATOM 1898 O OE2 . GLU B 1 26 ? 15.10521 29.00707 17.90432 1.000 35.77159 ? 26 GLU A OE2 1 +ATOM 1899 N N . ALA B 1 27 ? 9.66979 24.55931 16.47664 1.000 24.88398 ? 27 ALA A N 1 +ATOM 1900 C CA . ALA B 1 27 ? 9.42142 23.15277 16.16455 1.000 27.44949 ? 27 ALA A CA 1 +ATOM 1901 C C . ALA B 1 27 ? 8.80588 23.02896 14.77905 1.000 29.73079 ? 27 ALA A C 1 +ATOM 1902 O O . ALA B 1 27 ? 8.22338 23.97570 14.25025 1.000 29.52563 ? 27 ALA A O 1 +ATOM 1903 C CB . ALA B 1 27 ? 8.49167 22.52669 17.20449 1.000 29.47040 ? 27 ALA A CB 1 +ATOM 1904 N N . ALA B 1 28 ? 8.93590 21.84100 14.18012 1.000 28.20141 ? 28 ALA A N 1 +ATOM 1905 C CA . ALA B 1 28 ? 8.26701 21.57587 12.90746 1.000 30.27048 ? 28 ALA A CA 1 +ATOM 1906 C C . ALA B 1 28 ? 6.85964 21.04704 13.17170 1.000 30.90221 ? 28 ALA A C 1 +ATOM 1907 O O . ALA B 1 28 ? 6.69054 19.96332 13.74328 1.000 29.08575 ? 28 ALA A O 1 +ATOM 1908 C CB . ALA B 1 28 ? 9.06304 20.59007 12.05427 1.000 29.93315 ? 28 ALA A CB 1 +ATOM 1909 N N . TYR B 1 29 ? 5.85057 21.80501 12.75942 1.000 25.84727 ? 29 TYR A N 1 +ATOM 1910 C CA . TYR B 1 29 ? 4.47207 21.35404 12.90535 1.000 27.74337 ? 29 TYR A CA 1 +ATOM 1911 C C . TYR B 1 29 ? 3.62022 22.11475 11.90516 1.000 32.47959 ? 29 TYR A C 1 +ATOM 1912 O O . TYR B 1 29 ? 4.07502 23.06264 11.26713 1.000 31.59967 ? 29 TYR A O 1 +ATOM 1913 C CB . TYR B 1 29 ? 3.93879 21.51692 14.34607 1.000 27.36098 ? 29 TYR A CB 1 +ATOM 1914 C CG . TYR B 1 29 ? 3.78119 22.94051 14.87554 1.000 25.81301 ? 29 TYR A CG 1 +ATOM 1915 C CD1 . TYR B 1 29 ? 2.62025 23.68520 14.62152 1.000 33.71581 ? 29 TYR A CD1 1 +ATOM 1916 C CD2 . TYR B 1 29 ? 4.76529 23.50763 15.68339 1.000 25.61990 ? 29 TYR A CD2 1 +ATOM 1917 C CE1 . TYR B 1 29 ? 2.47220 25.01637 15.12141 1.000 26.20187 ? 29 TYR A CE1 1 +ATOM 1918 C CE2 . TYR B 1 29 ? 4.63683 24.83191 16.19023 1.000 24.31073 ? 29 TYR A CE2 1 +ATOM 1919 C CZ . TYR B 1 29 ? 3.47826 25.54822 15.91470 1.000 25.91752 ? 29 TYR A CZ 1 +ATOM 1920 O OH . TYR B 1 29 ? 3.35574 26.82544 16.42031 1.000 27.87396 ? 29 TYR A OH 1 +ATOM 1921 N N . SER B 1 30 ? 2.38092 21.67051 11.76344 1.000 28.61652 ? 30 SER A N 1 +ATOM 1922 C CA . SER B 1 30 ? 1.46265 22.26645 10.79233 1.000 30.31847 ? 30 SER A CA 1 +ATOM 1923 C C . SER B 1 30 ? 0.06595 22.21798 11.39724 1.000 30.11075 ? 30 SER A C 1 +ATOM 1924 O O . SER B 1 30 ? -0.60787 21.18232 11.35234 1.000 32.04052 ? 30 SER A O 1 +ATOM 1925 C CB . SER B 1 30 ? 1.52562 21.54493 9.45290 1.000 42.48894 ? 30 SER A CB 1 +ATOM 1926 O OG . SER B 1 30 ? 0.60272 22.09830 8.53858 1.000 47.05613 ? 30 SER A OG 1 +ATOM 1927 N N . LEU B 1 31 ? -0.34449 23.33158 11.99602 1.000 28.51434 ? 31 LEU A N 1 +ATOM 1928 C CA . LEU B 1 31 ? -1.66228 23.48668 12.58875 1.000 29.93481 ? 31 LEU A CA 1 +ATOM 1929 C C . LEU B 1 31 ? -2.39441 24.62604 11.89985 1.000 25.76610 ? 31 LEU A C 1 +ATOM 1930 O O . LEU B 1 31 ? -1.77978 25.62171 11.50209 1.000 30.58352 ? 31 LEU A O 1 +ATOM 1931 C CB . LEU B 1 31 ? -1.56815 23.80056 14.08964 1.000 32.63087 ? 31 LEU A CB 1 +ATOM 1932 C CG . LEU B 1 31 ? -0.97335 22.71064 14.97303 1.000 28.49333 ? 31 LEU A CG 1 +ATOM 1933 C CD1 . LEU B 1 31 ? -0.85050 23.21617 16.40773 1.000 30.82583 ? 31 LEU A CD1 1 +ATOM 1934 C CD2 . LEU B 1 31 ? -1.83580 21.45863 14.91093 1.000 29.81712 ? 31 LEU A CD2 1 +ATOM 1935 N N . SER B 1 32 ? -3.70292 24.47503 11.77395 1.000 26.29306 ? 32 SER A N 1 +ATOM 1936 C CA . SER B 1 32 ? -4.52612 25.53300 11.20509 1.000 29.72607 ? 32 SER A CA 1 +ATOM 1937 C C . SER B 1 32 ? -4.57909 26.70948 12.16358 1.000 30.11287 ? 32 SER A C 1 +ATOM 1938 O O . SER B 1 32 ? -4.22200 26.59693 13.33982 1.000 32.49195 ? 32 SER A O 1 +ATOM 1939 C CB . SER B 1 32 ? -5.93961 25.02670 10.95073 1.000 28.56715 ? 32 SER A CB 1 +ATOM 1940 O OG . SER B 1 32 ? -6.60205 24.80643 12.18101 1.000 29.70387 ? 32 SER A OG 1 +ATOM 1941 N N . ARG B 1 33 ? -5.08008 27.84630 11.65773 1.000 27.14349 ? 33 ARG A N 1 +ATOM 1942 C CA . ARG B 1 33 ? -5.32262 28.99736 12.52384 1.000 29.36223 ? 33 ARG A CA 1 +ATOM 1943 C C . ARG B 1 33 ? -6.15333 28.60968 13.74337 1.000 30.73233 ? 33 ARG A C 1 +ATOM 1944 O O . ARG B 1 33 ? -5.80291 28.93575 14.88791 1.000 30.24865 ? 33 ARG A O 1 +ATOM 1945 C CB . ARG B 1 33 ? -6.01238 30.11105 11.71877 1.000 27.92875 ? 33 ARG A CB 1 +ATOM 1946 C CG . ARG B 1 33 ? -5.98515 31.49889 12.36810 1.000 33.04490 ? 33 ARG A CG 1 +ATOM 1947 C CD . ARG B 1 33 ? -7.11673 31.69183 13.35367 1.000 37.03543 ? 33 ARG A CD 1 +ATOM 1948 N NE . ARG B 1 33 ? -8.44628 31.42434 12.79923 1.000 36.96226 ? 33 ARG A NE 1 +ATOM 1949 C CZ . ARG B 1 33 ? -9.25658 32.35261 12.30805 1.000 48.79889 ? 33 ARG A CZ 1 +ATOM 1950 N NH1 . ARG B 1 33 ? -8.87881 33.62617 12.28599 1.000 46.13831 ? 33 ARG A NH1 1 +ATOM 1951 N NH2 . ARG B 1 33 ? -10.44657 32.00396 11.84186 1.000 49.98217 ? 33 ARG A NH2 1 +ATOM 1952 N N . ASP B 1 34 ? -7.26133 27.90332 13.52133 1.000 31.30286 ? 34 ASP A N 1 +ATOM 1953 C CA . ASP B 1 34 ? -8.12888 27.53125 14.63021 1.000 30.52407 ? 34 ASP A CA 1 +ATOM 1954 C C . ASP B 1 34 ? -7.43998 26.56842 15.59192 1.000 26.53509 ? 34 ASP A C 1 +ATOM 1955 O O . ASP B 1 34 ? -7.63482 26.65624 16.80951 1.000 27.68939 ? 34 ASP A O 1 +ATOM 1956 C CB . ASP B 1 34 ? -9.42014 26.91708 14.09821 1.000 31.54340 ? 34 ASP A CB 1 +ATOM 1957 C CG . ASP B 1 34 ? -10.27314 27.92027 13.33229 1.000 32.67021 ? 34 ASP A CG 1 +ATOM 1958 O OD1 . ASP B 1 34 ? -9.97762 29.14311 13.39792 1.000 34.55110 ? 34 ASP A OD1 1 +ATOM 1959 O OD2 . ASP B 1 34 ? -11.24759 27.47613 12.68459 1.000 36.94044 ? 34 ASP A OD2 1 +ATOM 1960 N N . GLN B 1 35 ? -6.67357 25.61007 15.07095 1.000 27.90136 ? 35 GLN A N 1 +ATOM 1961 C CA . GLN B 1 35 ? -5.95366 24.71129 15.96400 1.000 25.86740 ? 35 GLN A CA 1 +ATOM 1962 C C . GLN B 1 35 ? -4.94303 25.47336 16.81685 1.000 26.98635 ? 35 GLN A C 1 +ATOM 1963 O O . GLN B 1 35 ? -4.75981 25.16502 18.00412 1.000 27.08639 ? 35 GLN A O 1 +ATOM 1964 C CB . GLN B 1 35 ? -5.27541 23.62457 15.14775 1.000 29.97515 ? 35 GLN A CB 1 +ATOM 1965 C CG . GLN B 1 35 ? -6.28023 22.64438 14.54085 1.000 33.20035 ? 35 GLN A CG 1 +ATOM 1966 C CD . GLN B 1 35 ? -5.61340 21.62749 13.64358 1.000 30.09396 ? 35 GLN A CD 1 +ATOM 1967 O OE1 . GLN B 1 35 ? -4.68325 21.94409 12.89692 1.000 29.03355 ? 35 GLN A OE1 1 +ATOM 1968 N NE2 . GLN B 1 35 ? -6.06394 20.38242 13.74145 1.000 33.14207 ? 35 GLN A NE2 1 +ATOM 1969 N N . LYS B 1 36 ? -4.31150 26.50284 16.24396 1.000 25.43270 ? 36 LYS A N 1 +ATOM 1970 C CA . LYS B 1 36 ? -3.37531 27.30958 17.02688 1.000 30.62168 ? 36 LYS A CA 1 +ATOM 1971 C C . LYS B 1 36 ? -4.10490 28.14181 18.07142 1.000 29.65967 ? 36 LYS A C 1 +ATOM 1972 O O . LYS B 1 36 ? -3.60622 28.30991 19.19304 1.000 28.37443 ? 36 LYS A O 1 +ATOM 1973 C CB . LYS B 1 36 ? -2.53315 28.19343 16.10429 1.000 31.67801 ? 36 LYS A CB 1 +ATOM 1974 C CG . LYS B 1 36 ? -1.40223 27.39043 15.41329 1.000 30.57045 ? 36 LYS A CG 1 +ATOM 1975 C CD . LYS B 1 36 ? -0.41808 28.28334 14.63100 1.000 29.93853 ? 36 LYS A CD 1 +ATOM 1976 C CE . LYS B 1 36 ? 0.31345 29.25293 15.53998 1.000 29.90663 ? 36 LYS A CE 1 +ATOM 1977 N NZ . LYS B 1 36 ? 0.99365 28.59609 16.70000 1.000 29.45708 ? 36 LYS A NZ 1 +ATOM 1978 N N . ARG B 1 37 ? -5.29299 28.65792 17.73347 1.000 28.53926 ? 37 ARG A N 1 +ATOM 1979 C CA . ARG B 1 37 ? -6.11590 29.33851 18.73534 1.000 31.50303 ? 37 ARG A CA 1 +ATOM 1980 C C . ARG B 1 37 ? -6.42272 28.41458 19.90328 1.000 30.48297 ? 37 ARG A C 1 +ATOM 1981 O O . ARG B 1 37 ? -6.32457 28.80689 21.07192 1.000 29.23796 ? 37 ARG A O 1 +ATOM 1982 C CB . ARG B 1 37 ? -7.42096 29.82045 18.10505 1.000 35.35737 ? 37 ARG A CB 1 +ATOM 1983 C CG . ARG B 1 37 ? -7.26692 30.97002 17.14969 1.000 31.48219 ? 37 ARG A CG 1 +ATOM 1984 C CD . ARG B 1 37 ? -8.64489 31.43523 16.66439 1.000 30.25687 ? 37 ARG A CD 1 +ATOM 1985 N NE . ARG B 1 37 ? -8.56317 32.79010 16.12515 1.000 30.81632 ? 37 ARG A NE 1 +ATOM 1986 C CZ . ARG B 1 37 ? -9.57897 33.44902 15.58044 1.000 35.32217 ? 37 ARG A CZ 1 +ATOM 1987 N NH1 . ARG B 1 37 ? -10.77083 32.88660 15.48045 1.000 33.74956 ? 37 ARG A NH1 1 +ATOM 1988 N NH2 . ARG B 1 37 ? -9.40110 34.68301 15.12240 1.000 32.33232 ? 37 ARG A NH2 1 +ATOM 1989 N N . MET B 1 38 ? -6.80326 27.17142 19.60440 1.000 29.13103 ? 38 MET A N 1 +ATOM 1990 C CA . MET B 1 38 ? -7.10715 26.24061 20.67598 1.000 30.90262 ? 38 MET A CA 1 +ATOM 1991 C C . MET B 1 38 ? -5.86132 25.94199 21.50278 1.000 27.72250 ? 38 MET A C 1 +ATOM 1992 O O . MET B 1 38 ? -5.91838 25.94844 22.74039 1.000 28.64572 ? 38 MET A O 1 +ATOM 1993 C CB . MET B 1 38 ? -7.72076 24.96717 20.09054 1.000 35.55242 ? 38 MET A CB 1 +ATOM 1994 C CG . MET B 1 38 ? -9.21568 25.13547 19.74045 1.000 38.91518 ? 38 MET A CG 1 +ATOM 1995 S SD . MET B 1 38 ? -10.01035 23.55289 19.36504 1.000 45.36520 ? 38 MET A SD 1 +ATOM 1996 C CE . MET B 1 38 ? -8.70865 22.81253 18.40121 1.000 57.44144 ? 38 MET A CE 1 +ATOM 1997 N N . LEU B 1 39 ? -4.71470 25.76552 20.83804 1.000 25.99395 ? 39 LEU A N 1 +ATOM 1998 C CA . LEU B 1 39 ? -3.47043 25.48655 21.55300 1.000 30.82519 ? 39 LEU A CA 1 +ATOM 1999 C C . LEU B 1 39 ? -3.10019 26.62802 22.49508 1.000 30.82245 ? 39 LEU A C 1 +ATOM 2000 O O . LEU B 1 39 ? -2.63522 26.38244 23.61177 1.000 29.13942 ? 39 LEU A O 1 +ATOM 2001 C CB . LEU B 1 39 ? -2.33524 25.21582 20.56695 1.000 27.66103 ? 39 LEU A CB 1 +ATOM 2002 C CG . LEU B 1 39 ? -0.95883 24.87485 21.15815 1.000 29.61582 ? 39 LEU A CG 1 +ATOM 2003 C CD1 . LEU B 1 39 ? -1.05558 23.68155 22.11273 1.000 30.32121 ? 39 LEU A CD1 1 +ATOM 2004 C CD2 . LEU B 1 39 ? 0.01888 24.59450 20.04138 1.000 32.47693 ? 39 LEU A CD2 1 +ATOM 2005 N N . TYR B 1 40 ? -3.32837 27.88400 22.08502 1.000 30.25389 ? 40 TYR A N 1 +ATOM 2006 C CA . TYR B 1 40 ? -3.12525 28.98797 23.02623 1.000 26.77250 ? 40 TYR A CA 1 +ATOM 2007 C C . TYR B 1 40 ? -3.95269 28.79398 24.28573 1.000 29.68163 ? 40 TYR A C 1 +ATOM 2008 O O . TYR B 1 40 ? -3.47620 29.04839 25.39859 1.000 30.32255 ? 40 TYR A O 1 +ATOM 2009 C CB . TYR B 1 40 ? -3.50786 30.33163 22.40260 1.000 26.00693 ? 40 TYR A CB 1 +ATOM 2010 C CG . TYR B 1 40 ? -2.71759 30.80250 21.20446 1.000 28.89038 ? 40 TYR A CG 1 +ATOM 2011 C CD1 . TYR B 1 40 ? -1.39849 30.42909 21.00086 1.000 29.87401 ? 40 TYR A CD1 1 +ATOM 2012 C CD2 . TYR B 1 40 ? -3.31268 31.65273 20.27362 1.000 27.48163 ? 40 TYR A CD2 1 +ATOM 2013 C CE1 . TYR B 1 40 ? -0.68543 30.89313 19.90059 1.000 33.09364 ? 40 TYR A CE1 1 +ATOM 2014 C CE2 . TYR B 1 40 ? -2.61451 32.11424 19.18236 1.000 29.51611 ? 40 TYR A CE2 1 +ATOM 2015 C CZ . TYR B 1 40 ? -1.30136 31.73502 18.99869 1.000 33.22242 ? 40 TYR A CZ 1 +ATOM 2016 O OH . TYR B 1 40 ? -0.60940 32.19472 17.89000 1.000 31.35006 ? 40 TYR A OH 1 +ATOM 2017 N N . LEU B 1 41 ? -5.21157 28.37467 24.12846 1.000 30.68931 ? 41 LEU A N 1 +ATOM 2018 C CA . LEU B 1 41 ? -6.06290 28.17831 25.29191 1.000 29.10334 ? 41 LEU A CA 1 +ATOM 2019 C C . LEU B 1 41 ? -5.59185 26.98878 26.12141 1.000 31.18106 ? 41 LEU A C 1 +ATOM 2020 O O . LEU B 1 41 ? -5.64967 27.03856 27.35660 1.000 32.28860 ? 41 LEU A O 1 +ATOM 2021 C CB . LEU B 1 41 ? -7.52665 28.01401 24.86321 1.000 30.00932 ? 41 LEU A CB 1 +ATOM 2022 C CG . LEU B 1 41 ? -8.16019 29.18035 24.07435 1.000 34.62215 ? 41 LEU A CG 1 +ATOM 2023 C CD1 . LEU B 1 41 ? -9.67717 29.07932 24.06314 1.000 35.85874 ? 41 LEU A CD1 1 +ATOM 2024 C CD2 . LEU B 1 41 ? -7.73609 30.54673 24.60754 1.000 36.73611 ? 41 LEU A CD2 1 +ATOM 2025 N N . PHE B 1 42 ? -5.11488 25.91657 25.47111 1.000 33.02250 ? 42 PHE A N 1 +ATOM 2026 C CA . PHE B 1 42 ? -4.58556 24.78213 26.23228 1.000 32.98635 ? 42 PHE A CA 1 +ATOM 2027 C C . PHE B 1 42 ? -3.38190 25.20194 27.06174 1.000 31.37253 ? 42 PHE A C 1 +ATOM 2028 O O . PHE B 1 42 ? -3.26141 24.81624 28.22991 1.000 37.29610 ? 42 PHE A O 1 +ATOM 2029 C CB . PHE B 1 42 ? -4.19357 23.62099 25.30833 1.000 31.35424 ? 42 PHE A CB 1 +ATOM 2030 C CG . PHE B 1 42 ? -5.33477 23.07833 24.49145 1.000 29.50196 ? 42 PHE A CG 1 +ATOM 2031 C CD1 . PHE B 1 42 ? -6.61274 23.04781 25.00697 1.000 37.32917 ? 42 PHE A CD1 1 +ATOM 2032 C CD2 . PHE B 1 42 ? -5.12470 22.63395 23.19536 1.000 38.05994 ? 42 PHE A CD2 1 +ATOM 2033 C CE1 . PHE B 1 42 ? -7.66813 22.55466 24.25585 1.000 39.98203 ? 42 PHE A CE1 1 +ATOM 2034 C CE2 . PHE B 1 42 ? -6.17983 22.14924 22.43356 1.000 35.41315 ? 42 PHE A CE2 1 +ATOM 2035 C CZ . PHE B 1 42 ? -7.45316 22.12021 22.96771 1.000 32.72974 ? 42 PHE A CZ 1 +ATOM 2036 N N . VAL B 1 43 ? -2.48074 25.99203 26.46774 1.000 30.15790 ? 43 VAL A N 1 +ATOM 2037 C CA . VAL B 1 43 ? -1.27586 26.44727 27.16301 1.000 33.32946 ? 43 VAL A CA 1 +ATOM 2038 C C . VAL B 1 43 ? -1.64850 27.28439 28.37960 1.000 32.97692 ? 43 VAL A C 1 +ATOM 2039 O O . VAL B 1 43 ? -1.10925 27.08914 29.47588 1.000 34.94212 ? 43 VAL A O 1 +ATOM 2040 C CB . VAL B 1 43 ? -0.36366 27.22670 26.19099 1.000 33.49706 ? 43 VAL A CB 1 +ATOM 2041 C CG1 . VAL B 1 43 ? 0.81202 27.88987 26.93603 1.000 32.93506 ? 43 VAL A CG1 1 +ATOM 2042 C CG2 . VAL B 1 43 ? 0.16086 26.30678 25.09983 1.000 34.52219 ? 43 VAL A CG2 1 +ATOM 2043 N N . ASP B 1 44 ? -2.60135 28.20624 28.21162 1.000 29.09468 ? 44 ASP A N 1 +ATOM 2044 C CA . ASP B 1 44 ? -3.06122 29.02329 29.33003 1.000 30.61211 ? 44 ASP A CA 1 +ATOM 2045 C C . ASP B 1 44 ? -3.64990 28.15915 30.43547 1.000 36.97212 ? 44 ASP A C 1 +ATOM 2046 O O . ASP B 1 44 ? -3.37811 28.37404 31.62575 1.000 38.34120 ? 44 ASP A O 1 +ATOM 2047 C CB . ASP B 1 44 ? -4.10111 30.02405 28.83285 1.000 33.70394 ? 44 ASP A CB 1 +ATOM 2048 C CG . ASP B 1 44 ? -4.60528 30.92775 29.93566 1.000 35.14457 ? 44 ASP A CG 1 +ATOM 2049 O OD1 . ASP B 1 44 ? -3.76582 31.55635 30.60508 1.000 41.12451 ? 44 ASP A OD1 1 +ATOM 2050 O OD2 . ASP B 1 44 ? -5.83327 31.00560 30.13016 1.000 43.51834 ? 44 ASP A OD2 1 +ATOM 2051 N N . GLN B 1 45 ? -4.44623 27.16330 30.05063 1.000 34.72664 ? 45 GLN A N 1 +ATOM 2052 C CA . GLN B 1 45 ? -5.06464 26.27392 31.02260 1.000 35.73298 ? 45 GLN A CA 1 +ATOM 2053 C C . GLN B 1 45 ? -4.01262 25.44172 31.74604 1.000 35.31805 ? 45 GLN A C 1 +ATOM 2054 O O . GLN B 1 45 ? -4.08827 25.24633 32.96697 1.000 38.84017 ? 45 GLN A O 1 +ATOM 2055 C CB . GLN B 1 45 ? -6.08089 25.39749 30.29553 1.000 35.02977 ? 45 GLN A CB 1 +ATOM 2056 C CG . GLN B 1 45 ? -6.76951 24.35545 31.14890 1.000 48.68934 ? 45 GLN A CG 1 +ATOM 2057 C CD . GLN B 1 45 ? -7.88804 23.65917 30.39679 1.000 52.68622 ? 45 GLN A CD 1 +ATOM 2058 O OE1 . GLN B 1 45 ? -8.36784 22.61054 30.81448 1.000 57.14801 ? 45 GLN A OE1 1 +ATOM 2059 N NE2 . GLN B 1 45 ? -8.31208 24.25047 29.28343 1.000 57.65472 ? 45 GLN A NE2 1 +ATOM 2060 N N . ILE B 1 46 ? -3.01219 24.95820 31.00959 1.000 34.50545 ? 46 ILE A N 1 +ATOM 2061 C CA . ILE B 1 46 ? -1.93077 24.18855 31.61850 1.000 35.26011 ? 46 ILE A CA 1 +ATOM 2062 C C . ILE B 1 46 ? -1.13121 25.05187 32.58910 1.000 36.56172 ? 46 ILE A C 1 +ATOM 2063 O O . ILE B 1 46 ? -0.81163 24.62943 33.70372 1.000 39.35907 ? 46 ILE A O 1 +ATOM 2064 C CB . ILE B 1 46 ? -1.03158 23.59201 30.51679 1.000 41.63909 ? 46 ILE A CB 1 +ATOM 2065 C CG1 . ILE B 1 46 ? -1.77998 22.50918 29.73869 1.000 45.29732 ? 46 ILE A CG1 1 +ATOM 2066 C CG2 . ILE B 1 46 ? 0.25542 23.02974 31.10943 1.000 42.46337 ? 46 ILE A CG2 1 +ATOM 2067 C CD1 . ILE B 1 46 ? -1.22215 22.28796 28.34461 1.000 41.18994 ? 46 ILE A CD1 1 +ATOM 2068 N N . ARG B 1 47 ? -0.81668 26.28146 32.19588 1.000 31.09388 ? 47 ARG A N 1 +ATOM 2069 C CA . ARG B 1 47 ? 0.04420 27.10703 33.03583 1.000 29.58159 ? 47 ARG A CA 1 +ATOM 2070 C C . ARG B 1 47 ? -0.65970 27.57934 34.30000 1.000 37.07303 ? 47 ARG A C 1 +ATOM 2071 O O . ARG B 1 47 ? 0.00483 27.82254 35.31231 1.000 40.75321 ? 47 ARG A O 1 +ATOM 2072 C CB . ARG B 1 47 ? 0.55806 28.30480 32.24758 1.000 32.02874 ? 47 ARG A CB 1 +ATOM 2073 C CG . ARG B 1 47 ? 1.56493 27.86673 31.19242 1.000 31.49884 ? 47 ARG A CG 1 +ATOM 2074 C CD . ARG B 1 47 ? 2.02295 29.07656 30.39335 1.000 31.35911 ? 47 ARG A CD 1 +ATOM 2075 N NE . ARG B 1 47 ? 2.67357 30.06090 31.24799 1.000 31.15178 ? 47 ARG A NE 1 +ATOM 2076 C CZ . ARG B 1 47 ? 3.91112 29.93207 31.72216 1.000 33.53352 ? 47 ARG A CZ 1 +ATOM 2077 N NH1 . ARG B 1 47 ? 4.63226 28.84764 31.42554 1.000 32.00428 ? 47 ARG A NH1 1 +ATOM 2078 N NH2 . ARG B 1 47 ? 4.43127 30.88107 32.49704 1.000 39.73731 ? 47 ARG A NH2 1 +ATOM 2079 N N . LYS B 1 48 ? -1.98015 27.74383 34.26520 1.000 36.88580 ? 48 LYS A N 1 +ATOM 2080 C CA . LYS B 1 48 ? -2.72730 28.16268 35.45093 1.000 36.06302 ? 48 LYS A CA 1 +ATOM 2081 C C . LYS B 1 48 ? -3.15721 26.98569 36.32258 1.000 46.37908 ? 48 LYS A C 1 +ATOM 2082 O O . LYS B 1 48 ? -3.86333 27.19731 37.31321 1.000 48.91446 ? 48 LYS A O 1 +ATOM 2083 C CB . LYS B 1 48 ? -3.96102 28.97684 35.04696 1.000 42.98386 ? 48 LYS A CB 1 +ATOM 2084 C CG . LYS B 1 48 ? -3.64772 30.20906 34.19638 1.000 45.36216 ? 48 LYS A CG 1 +ATOM 2085 C CD . LYS B 1 48 ? -3.45533 31.46466 35.04564 1.000 56.00549 ? 48 LYS A CD 1 +ATOM 2086 C CE . LYS B 1 48 ? -3.06447 32.66573 34.18638 1.000 58.23963 ? 48 LYS A CE 1 +ATOM 2087 N NZ . LYS B 1 48 ? -4.12073 33.03001 33.20106 1.000 58.55703 ? 48 LYS A NZ 1 +ATOM 2088 N N . SER B 1 49 ? -2.71432 25.76780 35.99282 1.000 49.23398 ? 49 SER A N 1 +ATOM 2089 C CA . SER B 1 49 ? -3.29687 24.54986 36.55876 1.000 58.36895 ? 49 SER A CA 1 +ATOM 2090 C C . SER B 1 49 ? -3.12722 24.48714 38.07442 1.000 73.30746 ? 49 SER A C 1 +ATOM 2091 O O . SER B 1 49 ? -4.11727 24.39683 38.80961 1.000 81.20302 ? 49 SER A O 1 +ATOM 2092 C CB . SER B 1 49 ? -2.67676 23.32006 35.89145 1.000 48.48259 ? 49 SER A CB 1 +ATOM 2093 N N . ASP B 1 50 ? -1.87246 24.47925 38.54292 1.000 78.27099 ? 50 ASP A N 1 +ATOM 2094 C CA . ASP B 1 50 ? -1.42766 24.57134 39.95398 1.000 84.04188 ? 50 ASP A CA 1 +ATOM 2095 C C . ASP B 1 50 ? -0.12696 23.79128 40.10786 1.000 83.78182 ? 50 ASP A C 1 +ATOM 2096 O O . ASP B 1 50 ? 0.72949 24.14859 40.91503 1.000 83.21401 ? 50 ASP A O 1 +ATOM 2097 C CB . ASP B 1 50 ? -2.44723 24.04663 40.97851 1.000 85.22270 ? 50 ASP A CB 1 +ATOM 2098 C CG . ASP B 1 50 ? -3.28593 25.16110 41.59487 1.000 85.83934 ? 50 ASP A CG 1 +ATOM 2099 O OD1 . ASP B 1 50 ? -4.50763 24.96584 41.77766 1.000 83.06247 ? 50 ASP A OD1 1 +ATOM 2100 O OD2 . ASP B 1 50 ? -2.72575 26.24036 41.88029 1.000 83.06706 ? 50 ASP A OD2 1 +ATOM 2101 N N . ASP B 1 57 ? -1.19238 16.31588 33.83946 1.000 48.11236 ? 57 ASP A N 1 +ATOM 2102 C CA . ASP B 1 57 ? -1.39558 15.07664 33.09513 1.000 56.62236 ? 57 ASP A CA 1 +ATOM 2103 C C . ASP B 1 57 ? -1.70531 15.34755 31.62278 1.000 55.18712 ? 57 ASP A C 1 +ATOM 2104 O O . ASP B 1 57 ? -1.64594 14.43683 30.79373 1.000 57.18290 ? 57 ASP A O 1 +ATOM 2105 C CB . ASP B 1 57 ? -2.52350 14.25564 33.72033 1.000 64.27210 ? 57 ASP A CB 1 +ATOM 2106 C CG . ASP B 1 57 ? -3.84669 14.99847 33.73729 1.000 71.15145 ? 57 ASP A CG 1 +ATOM 2107 O OD1 . ASP B 1 57 ? -3.85754 16.21424 33.44311 1.000 69.09831 ? 57 ASP A OD1 1 +ATOM 2108 O OD2 . ASP B 1 57 ? -4.87554 14.36328 34.05400 1.000 74.42401 ? 57 ASP A OD2 1 +ATOM 2109 N N . GLY B 1 58 ? -2.04767 16.59783 31.31038 1.000 47.78172 ? 58 GLY A N 1 +ATOM 2110 C CA . GLY B 1 58 ? -2.30489 17.01668 29.94491 1.000 45.11810 ? 58 GLY A CA 1 +ATOM 2111 C C . GLY B 1 58 ? -3.76372 17.10232 29.55380 1.000 38.93747 ? 58 GLY A C 1 +ATOM 2112 O O . GLY B 1 58 ? -4.06593 17.54695 28.43843 1.000 38.51618 ? 58 GLY A O 1 +ATOM 2113 N N . ILE B 1 59 ? -4.67691 16.70363 30.42740 1.000 37.93377 ? 59 ILE A N 1 +ATOM 2114 C CA . ILE B 1 59 ? -6.09414 16.75225 30.09856 1.000 40.82033 ? 59 ILE A CA 1 +ATOM 2115 C C . ILE B 1 59 ? -6.57349 18.19565 30.22478 1.000 44.68024 ? 59 ILE A C 1 +ATOM 2116 O O . ILE B 1 59 ? -6.45126 18.81463 31.28844 1.000 45.82294 ? 59 ILE A O 1 +ATOM 2117 C CB . ILE B 1 59 ? -6.89548 15.79451 30.98989 1.000 42.00831 ? 59 ILE A CB 1 +ATOM 2118 C CG1 . ILE B 1 59 ? -6.37249 14.35875 30.79648 1.000 37.94743 ? 59 ILE A CG1 1 +ATOM 2119 C CG2 . ILE B 1 59 ? -8.37163 15.87958 30.66010 1.000 44.28827 ? 59 ILE A CG2 1 +ATOM 2120 C CD1 . ILE B 1 59 ? -7.16049 13.31569 31.53096 1.000 42.17250 ? 59 ILE A CD1 1 +ATOM 2121 N N . CYS B 1 60 ? -7.05820 18.75314 29.11349 1.000 37.89814 ? 60 CYS A N 1 +ATOM 2122 C CA . CYS B 1 60 ? -7.62164 20.09597 29.05346 1.000 37.12475 ? 60 CYS A CA 1 +ATOM 2123 C C . CYS B 1 60 ? -9.07227 20.07724 28.58923 1.000 45.75744 ? 60 CYS A C 1 +ATOM 2124 O O . CYS B 1 60 ? -9.55759 19.10698 28.00716 1.000 45.38134 ? 60 CYS A O 1 +ATOM 2125 C CB . CYS B 1 60 ? -6.80433 21.00773 28.13484 1.000 33.43465 ? 60 CYS A CB 1 +ATOM 2126 S SG . CYS B 1 60 ? -5.06584 21.06435 28.55375 1.000 43.50051 ? 60 CYS A SG 1 +ATOM 2127 N N . GLU B 1 61 ? -9.76572 21.17827 28.86078 1.000 49.21162 ? 61 GLU A N 1 +ATOM 2128 C CA . GLU B 1 61 ? -11.15565 21.33898 28.46759 1.000 49.93411 ? 61 GLU A CA 1 +ATOM 2129 C C . GLU B 1 61 ? -11.30566 22.64968 27.71010 1.000 53.35398 ? 61 GLU A C 1 +ATOM 2130 O O . GLU B 1 61 ? -10.54001 23.59451 27.92145 1.000 58.93706 ? 61 GLU A O 1 +ATOM 2131 C CB . GLU B 1 61 ? -12.08652 21.32206 29.68514 1.000 59.18503 ? 61 GLU A CB 1 +ATOM 2132 C CG . GLU B 1 61 ? -11.65562 22.27471 30.79027 1.000 77.70194 ? 61 GLU A CG 1 +ATOM 2133 C CD . GLU B 1 61 ? -12.80912 22.71269 31.67319 1.000 91.35023 ? 61 GLU A CD 1 +ATOM 2134 O OE1 . GLU B 1 61 ? -13.07275 23.93302 31.74117 1.000 93.60562 ? 61 GLU A OE1 1 +ATOM 2135 O OE2 . GLU B 1 61 ? -13.44759 21.83901 32.29996 1.000 94.89986 ? 61 GLU A OE2 1 +ATOM 2136 N N . ILE B 1 62 ? -12.28577 22.69427 26.80940 1.000 54.95120 ? 62 ILE A N 1 +ATOM 2137 C CA . ILE B 1 62 ? -12.66955 23.92237 26.12139 1.000 49.03594 ? 62 ILE A CA 1 +ATOM 2138 C C . ILE B 1 62 ? -14.17844 24.07242 26.20530 1.000 46.18395 ? 62 ILE A C 1 +ATOM 2139 O O . ILE B 1 62 ? -14.91711 23.14768 25.84470 1.000 37.65019 ? 62 ILE A O 1 +ATOM 2140 C CB . ILE B 1 62 ? -12.23258 23.94202 24.64766 1.000 52.15249 ? 62 ILE A CB 1 +ATOM 2141 C CG1 . ILE B 1 62 ? -10.71314 23.92828 24.53487 1.000 62.02044 ? 62 ILE A CG1 1 +ATOM 2142 C CG2 . ILE B 1 62 ? -12.80456 25.18396 23.95384 1.000 52.55532 ? 62 ILE A CG2 1 +ATOM 2143 C CD1 . ILE B 1 62 ? -10.19475 24.58809 23.27254 1.000 60.62115 ? 62 ILE A CD1 1 +ATOM 2144 N N . HIS B 1 63 ? -14.62856 25.23075 26.68550 1.000 43.49498 ? 63 HIS A N 1 +ATOM 2145 C CA . HIS B 1 63 ? -16.02874 25.62750 26.61584 1.000 48.37652 ? 63 HIS A CA 1 +ATOM 2146 C C . HIS B 1 63 ? -16.24588 26.39983 25.32379 1.000 44.96045 ? 63 HIS A C 1 +ATOM 2147 O O . HIS B 1 63 ? -15.54326 27.38078 25.06546 1.000 40.27778 ? 63 HIS A O 1 +ATOM 2148 C CB . HIS B 1 63 ? -16.41128 26.51818 27.79757 1.000 55.87426 ? 63 HIS A CB 1 +ATOM 2149 C CG . HIS B 1 63 ? -16.52581 25.79692 29.10208 1.000 66.56884 ? 63 HIS A CG 1 +ATOM 2150 N ND1 . HIS B 1 63 ? -17.73688 25.39821 29.62590 1.000 71.10873 ? 63 HIS A ND1 1 +ATOM 2151 C CD2 . HIS B 1 63 ? -15.58475 25.42720 30.00291 1.000 68.39569 ? 63 HIS A CD2 1 +ATOM 2152 C CE1 . HIS B 1 63 ? -17.53554 24.80246 30.78811 1.000 73.01312 ? 63 HIS A CE1 1 +ATOM 2153 N NE2 . HIS B 1 63 ? -16.23834 24.80629 31.03948 1.000 70.26269 ? 63 HIS A NE2 1 +ATOM 2154 N N . VAL B 1 64 ? -17.22215 25.96715 24.52264 1.000 38.08755 ? 64 VAL A N 1 +ATOM 2155 C CA . VAL B 1 64 ? -17.52615 26.66929 23.27544 1.000 40.02164 ? 64 VAL A CA 1 +ATOM 2156 C C . VAL B 1 64 ? -17.82176 28.14077 23.54383 1.000 40.44155 ? 64 VAL A C 1 +ATOM 2157 O O . VAL B 1 64 ? -17.34863 29.02780 22.82234 1.000 41.80481 ? 64 VAL A O 1 +ATOM 2158 C CB . VAL B 1 64 ? -18.69982 25.98618 22.55074 1.000 47.39139 ? 64 VAL A CB 1 +ATOM 2159 C CG1 . VAL B 1 64 ? -19.19286 26.86095 21.40737 1.000 48.79055 ? 64 VAL A CG1 1 +ATOM 2160 C CG2 . VAL B 1 64 ? -18.27406 24.61772 22.03151 1.000 47.92493 ? 64 VAL A CG2 1 +ATOM 2161 N N . ALA B 1 65 ? -18.59502 28.42241 24.59347 1.000 39.65834 ? 65 ALA A N 1 +ATOM 2162 C CA . ALA B 1 65 ? -18.97069 29.80884 24.87653 1.000 42.06318 ? 65 ALA A CA 1 +ATOM 2163 C C . ALA B 1 65 ? -17.76594 30.66129 25.27041 1.000 45.57626 ? 65 ALA A C 1 +ATOM 2164 O O . ALA B 1 65 ? -17.71077 31.84732 24.92197 1.000 36.55125 ? 65 ALA A O 1 +ATOM 2165 C CB . ALA B 1 65 ? -20.04066 29.84538 25.96346 1.000 41.28255 ? 65 ALA A CB 1 +ATOM 2166 N N . LYS B 1 66 ? -16.79148 30.08680 25.98420 1.000 40.14722 ? 66 LYS A N 1 +ATOM 2167 C CA . LYS B 1 66 ? -15.60461 30.85397 26.35652 1.000 42.33119 ? 66 LYS A CA 1 +ATOM 2168 C C . LYS B 1 66 ? -14.71486 31.11541 25.14699 1.000 44.34434 ? 66 LYS A C 1 +ATOM 2169 O O . LYS B 1 66 ? -14.19554 32.22551 24.98044 1.000 42.64998 ? 66 LYS A O 1 +ATOM 2170 C CB . LYS B 1 66 ? -14.82681 30.12871 27.45593 1.000 42.64596 ? 66 LYS A CB 1 +ATOM 2171 N N . TYR B 1 67 ? -14.51748 30.09899 24.29787 1.000 36.79757 ? 67 TYR A N 1 +ATOM 2172 C CA . TYR B 1 67 ? -13.81830 30.30817 23.03434 1.000 34.00907 ? 67 TYR A CA 1 +ATOM 2173 C C . TYR B 1 67 ? -14.49365 31.39566 22.21509 1.000 38.62214 ? 67 TYR A C 1 +ATOM 2174 O O . TYR B 1 67 ? -13.82413 32.27223 21.64908 1.000 34.65295 ? 67 TYR A O 1 +ATOM 2175 C CB . TYR B 1 67 ? -13.77874 28.99428 22.24703 1.000 34.12708 ? 67 TYR A CB 1 +ATOM 2176 C CG . TYR B 1 67 ? -12.97443 29.00513 20.96667 1.000 30.43943 ? 67 TYR A CG 1 +ATOM 2177 C CD1 . TYR B 1 67 ? -13.52802 29.42904 19.76049 1.000 32.10658 ? 67 TYR A CD1 1 +ATOM 2178 C CD2 . TYR B 1 67 ? -11.66464 28.55041 20.95634 1.000 30.28572 ? 67 TYR A CD2 1 +ATOM 2179 C CE1 . TYR B 1 67 ? -12.78463 29.42673 18.59157 1.000 32.77845 ? 67 TYR A CE1 1 +ATOM 2180 C CE2 . TYR B 1 67 ? -10.90872 28.53096 19.78852 1.000 31.88540 ? 67 TYR A CE2 1 +ATOM 2181 C CZ . TYR B 1 67 ? -11.46649 28.96627 18.60808 1.000 28.21299 ? 67 TYR A CZ 1 +ATOM 2182 O OH . TYR B 1 67 ? -10.67762 28.93914 17.48064 1.000 31.01620 ? 67 TYR A OH 1 +ATOM 2183 N N . ALA B 1 68 ? -15.82730 31.35745 22.14712 1.000 35.84718 ? 68 ALA A N 1 +ATOM 2184 C CA . ALA B 1 68 ? -16.55710 32.35969 21.37779 1.000 33.20688 ? 68 ALA A CA 1 +ATOM 2185 C C . ALA B 1 68 ? -16.32204 33.75672 21.92920 1.000 35.40558 ? 68 ALA A C 1 +ATOM 2186 O O . ALA B 1 68 ? -16.12565 34.70406 21.16324 1.000 38.98474 ? 68 ALA A O 1 +ATOM 2187 C CB . ALA B 1 68 ? -18.04921 32.04589 21.37161 1.000 35.83429 ? 68 ALA A CB 1 +ATOM 2188 N N . GLU B 1 69 ? -16.35514 33.90283 23.25458 1.000 33.05511 ? 69 GLU A N 1 +ATOM 2189 C CA . GLU B 1 69 ? -16.14244 35.21003 23.87288 1.000 34.60223 ? 69 GLU A CA 1 +ATOM 2190 C C . GLU B 1 69 ? -14.72911 35.71855 23.60445 1.000 40.93353 ? 69 GLU A C 1 +ATOM 2191 O O . GLU B 1 69 ? -14.52802 36.88945 23.25554 1.000 39.54212 ? 69 GLU A O 1 +ATOM 2192 C CB . GLU B 1 69 ? -16.40194 35.10320 25.37122 1.000 36.13523 ? 69 GLU A CB 1 +ATOM 2193 C CG . GLU B 1 69 ? -16.25541 36.39243 26.15581 1.000 49.67718 ? 69 GLU A CG 1 +ATOM 2194 C CD . GLU B 1 69 ? -16.62704 36.20645 27.61453 1.000 68.00749 ? 69 GLU A CD 1 +ATOM 2195 O OE1 . GLU B 1 69 ? -15.85223 35.55206 28.34702 1.000 74.81660 ? 69 GLU A OE1 1 +ATOM 2196 O OE2 . GLU B 1 69 ? -17.69836 36.70187 28.02663 1.000 75.48682 ? 69 GLU A OE2 1 +ATOM 2197 N N . ILE B 1 70 ? -13.73419 34.84313 23.75392 1.000 37.42233 ? 70 ILE A N 1 +ATOM 2198 C CA . ILE B 1 70 ? -12.34025 35.25428 23.58478 1.000 34.43944 ? 70 ILE A CA 1 +ATOM 2199 C C . ILE B 1 70 ? -12.08697 35.72966 22.15901 1.000 38.40602 ? 70 ILE A C 1 +ATOM 2200 O O . ILE B 1 70 ? -11.50097 36.79934 21.93405 1.000 37.35209 ? 70 ILE A O 1 +ATOM 2201 C CB . ILE B 1 70 ? -11.39776 34.09971 23.97496 1.000 34.69690 ? 70 ILE A CB 1 +ATOM 2202 C CG1 . ILE B 1 70 ? -11.40551 33.90888 25.49042 1.000 40.20257 ? 70 ILE A CG1 1 +ATOM 2203 C CG2 . ILE B 1 70 ? -9.98076 34.34606 23.44562 1.000 37.40038 ? 70 ILE A CG2 1 +ATOM 2204 C CD1 . ILE B 1 70 ? -11.12794 32.47687 25.91593 1.000 46.86776 ? 70 ILE A CD1 1 +ATOM 2205 N N . PHE B 1 71 ? -12.54698 34.96374 21.17094 1.000 32.42251 ? 71 PHE A N 1 +ATOM 2206 C CA . PHE B 1 71 ? -12.24704 35.26615 19.77927 1.000 34.48501 ? 71 PHE A CA 1 +ATOM 2207 C C . PHE B 1 71 ? -13.35899 36.03136 19.07777 1.000 35.21061 ? 71 PHE A C 1 +ATOM 2208 O O . PHE B 1 71 ? -13.30273 36.19333 17.85576 1.000 38.73752 ? 71 PHE A O 1 +ATOM 2209 C CB . PHE B 1 71 ? -11.90121 33.98213 19.03422 1.000 40.44361 ? 71 PHE A CB 1 +ATOM 2210 C CG . PHE B 1 71 ? -10.65899 33.33582 19.55934 1.000 37.21031 ? 71 PHE A CG 1 +ATOM 2211 C CD1 . PHE B 1 71 ? -9.42383 33.89911 19.28590 1.000 37.80483 ? 71 PHE A CD1 1 +ATOM 2212 C CD2 . PHE B 1 71 ? -10.72135 32.21622 20.37818 1.000 29.58214 ? 71 PHE A CD2 1 +ATOM 2213 C CE1 . PHE B 1 71 ? -8.26171 33.35001 19.78379 1.000 34.47628 ? 71 PHE A CE1 1 +ATOM 2214 C CE2 . PHE B 1 71 ? -9.56111 31.64200 20.87700 1.000 29.17992 ? 71 PHE A CE2 1 +ATOM 2215 C CZ . PHE B 1 71 ? -8.32558 32.21829 20.58828 1.000 30.00153 ? 71 PHE A CZ 1 +ATOM 2216 N N . GLY B 1 72 ? -14.34820 36.51851 19.82048 1.000 37.37259 ? 72 GLY A N 1 +ATOM 2217 C CA . GLY B 1 72 ? -15.37034 37.38024 19.24556 1.000 40.40665 ? 72 GLY A CA 1 +ATOM 2218 C C . GLY B 1 72 ? -16.22156 36.67285 18.21104 1.000 44.05723 ? 72 GLY A C 1 +ATOM 2219 O O . GLY B 1 72 ? -16.43327 37.18017 17.10642 1.000 47.23465 ? 72 GLY A O 1 +ATOM 2220 N N . LEU B 1 73 ? -16.70889 35.48856 18.56356 1.000 41.64818 ? 73 LEU A N 1 +ATOM 2221 C CA . LEU B 1 73 ? -17.48719 34.64767 17.67061 1.000 38.01210 ? 73 LEU A CA 1 +ATOM 2222 C C . LEU B 1 73 ? -18.85671 34.38397 18.27466 1.000 36.87266 ? 73 LEU A C 1 +ATOM 2223 O O . LEU B 1 73 ? -19.05400 34.49002 19.48623 1.000 37.09275 ? 73 LEU A O 1 +ATOM 2224 C CB . LEU B 1 73 ? -16.78445 33.30246 17.42552 1.000 30.92301 ? 73 LEU A CB 1 +ATOM 2225 C CG . LEU B 1 73 ? -15.36429 33.29269 16.86686 1.000 37.46375 ? 73 LEU A CG 1 +ATOM 2226 C CD1 . LEU B 1 73 ? -14.85173 31.84535 16.79312 1.000 36.05350 ? 73 LEU A CD1 1 +ATOM 2227 C CD2 . LEU B 1 73 ? -15.31457 33.94764 15.50599 1.000 40.20689 ? 73 LEU A CD2 1 +ATOM 2228 N N . THR B 1 74 ? -19.80265 34.01986 17.41340 1.000 37.91903 ? 74 THR A N 1 +ATOM 2229 C CA . THR B 1 74 ? -21.03043 33.40961 17.89588 1.000 37.00067 ? 74 THR A CA 1 +ATOM 2230 C C . THR B 1 74 ? -20.73835 32.00514 18.41867 1.000 36.02544 ? 74 THR A C 1 +ATOM 2231 O O . THR B 1 74 ? -19.74546 31.38015 18.04701 1.000 37.05885 ? 74 THR A O 1 +ATOM 2232 C CB . THR B 1 74 ? -22.07026 33.34925 16.77798 1.000 36.62451 ? 74 THR A CB 1 +ATOM 2233 O OG1 . THR B 1 74 ? -21.63806 32.40835 15.78158 1.000 37.99811 ? 74 THR A OG1 1 +ATOM 2234 C CG2 . THR B 1 74 ? -22.26463 34.72294 16.14611 1.000 39.07992 ? 74 THR A CG2 1 +ATOM 2235 N N . SER B 1 75 ? -21.62206 31.50589 19.28985 1.000 39.14480 ? 75 SER A N 1 +ATOM 2236 C CA . SER B 1 75 ? -21.43758 30.13791 19.76775 1.000 37.29975 ? 75 SER A CA 1 +ATOM 2237 C C . SER B 1 75 ? -21.51746 29.15205 18.61366 1.000 41.82435 ? 75 SER A C 1 +ATOM 2238 O O . SER B 1 75 ? -20.76452 28.17321 18.57262 1.000 37.03760 ? 75 SER A O 1 +ATOM 2239 C CB . SER B 1 75 ? -22.46346 29.79433 20.84410 1.000 39.25245 ? 75 SER A CB 1 +ATOM 2240 O OG . SER B 1 75 ? -22.05677 30.31313 22.09978 1.000 44.64023 ? 75 SER A OG 1 +ATOM 2241 N N . ALA B 1 76 ? -22.39980 29.41773 17.64511 1.000 41.24060 ? 76 ALA A N 1 +ATOM 2242 C CA . ALA B 1 76 ? -22.50898 28.55540 16.47108 1.000 43.07858 ? 76 ALA A CA 1 +ATOM 2243 C C . ALA B 1 76 ? -21.19944 28.50372 15.69165 1.000 43.00752 ? 76 ALA A C 1 +ATOM 2244 O O . ALA B 1 76 ? -20.73760 27.42421 15.29898 1.000 42.04163 ? 76 ALA A O 1 +ATOM 2245 C CB . ALA B 1 76 ? -23.65464 29.03457 15.57404 1.000 42.08041 ? 76 ALA A CB 1 +ATOM 2246 N N . GLU B 1 77 ? -20.58249 29.65991 15.44169 1.000 39.27609 ? 77 GLU A N 1 +ATOM 2247 C CA A GLU B 1 77 ? -19.33950 29.65174 14.67942 0.449 42.18161 ? 77 GLU A CA 1 +ATOM 2248 C CA B GLU B 1 77 ? -19.33823 29.66009 14.68106 0.551 42.35286 ? 77 GLU A CA 1 +ATOM 2249 C C . GLU B 1 77 ? -18.19587 29.08043 15.50625 1.000 38.62503 ? 77 GLU A C 1 +ATOM 2250 O O . GLU B 1 77 ? -17.33117 28.37920 14.97233 1.000 44.57283 ? 77 GLU A O 1 +ATOM 2251 C CB A GLU B 1 77 ? -18.99754 31.05639 14.17882 0.449 46.58086 ? 77 GLU A CB 1 +ATOM 2252 C CB B GLU B 1 77 ? -19.00976 31.07674 14.20156 0.551 46.73842 ? 77 GLU A CB 1 +ATOM 2253 C CG A GLU B 1 77 ? -18.06843 31.04107 12.96409 0.449 51.63768 ? 77 GLU A CG 1 +ATOM 2254 C CG B GLU B 1 77 ? -17.83234 31.16271 13.22391 0.551 49.54772 ? 77 GLU A CG 1 +ATOM 2255 C CD A GLU B 1 77 ? -17.62352 32.42139 12.52761 0.449 52.26202 ? 77 GLU A CD 1 +ATOM 2256 C CD B GLU B 1 77 ? -18.12366 30.52693 11.87076 0.551 53.65097 ? 77 GLU A CD 1 +ATOM 2257 O OE1 A GLU B 1 77 ? -18.13512 33.41909 13.07792 0.449 52.31200 ? 77 GLU A OE1 1 +ATOM 2258 O OE1 B GLU B 1 77 ? -17.15161 30.21323 11.14621 0.551 56.06552 ? 77 GLU A OE1 1 +ATOM 2259 O OE2 A GLU B 1 77 ? -16.75843 32.50547 11.63059 0.449 53.21246 ? 77 GLU A OE2 1 +ATOM 2260 O OE2 B GLU B 1 77 ? -19.31498 30.34185 11.53193 0.551 54.49491 ? 77 GLU A OE2 1 +ATOM 2261 N N . ALA B 1 78 ? -18.18143 29.35415 16.81291 1.000 37.63045 ? 78 ALA A N 1 +ATOM 2262 C CA . ALA B 1 78 ? -17.14876 28.77074 17.66435 1.000 36.02226 ? 78 ALA A CA 1 +ATOM 2263 C C . ALA B 1 78 ? -17.26035 27.25527 17.68462 1.000 34.79582 ? 78 ALA A C 1 +ATOM 2264 O O . ALA B 1 78 ? -16.25523 26.54738 17.55225 1.000 39.56999 ? 78 ALA A O 1 +ATOM 2265 C CB . ALA B 1 78 ? -17.24606 29.32473 19.07976 1.000 36.81856 ? 78 ALA A CB 1 +ATOM 2266 N N . SER B 1 79 ? -18.48079 26.74174 17.83400 1.000 34.48046 ? 79 SER A N 1 +ATOM 2267 C CA . SER B 1 79 ? -18.68089 25.29417 17.84162 1.000 35.54015 ? 79 SER A CA 1 +ATOM 2268 C C . SER B 1 79 ? -18.22303 24.66247 16.53304 1.000 40.47529 ? 79 SER A C 1 +ATOM 2269 O O . SER B 1 79 ? -17.55029 23.62025 16.53546 1.000 40.40347 ? 79 SER A O 1 +ATOM 2270 C CB . SER B 1 79 ? -20.15373 24.97389 18.11411 1.000 41.88280 ? 79 SER A CB 1 +ATOM 2271 O OG . SER B 1 79 ? -20.35311 23.57114 18.20817 1.000 53.37078 ? 79 SER A OG 1 +ATOM 2272 N N . LYS B 1 80 ? -18.57982 25.27500 15.40286 1.000 38.05233 ? 80 LYS A N 1 +ATOM 2273 C CA . LYS B 1 80 ? -18.10168 24.80255 14.10497 1.000 38.55869 ? 80 LYS A CA 1 +ATOM 2274 C C . LYS B 1 80 ? -16.57474 24.78787 14.04614 1.000 40.61439 ? 80 LYS A C 1 +ATOM 2275 O O . LYS B 1 80 ? -15.96573 23.79663 13.63131 1.000 42.40775 ? 80 LYS A O 1 +ATOM 2276 C CB . LYS B 1 80 ? -18.68498 25.68663 12.99868 1.000 39.77213 ? 80 LYS A CB 1 +ATOM 2277 C CG . LYS B 1 80 ? -17.92378 25.66149 11.68027 1.000 41.30018 ? 80 LYS A CG 1 +ATOM 2278 N N . ASP B 1 81 ? -15.93783 25.88225 14.46875 1.000 40.38416 ? 81 ASP A N 1 +ATOM 2279 C CA . ASP B 1 81 ? -14.47971 25.96495 14.40554 1.000 36.80068 ? 81 ASP A CA 1 +ATOM 2280 C C . ASP B 1 81 ? -13.82361 24.92571 15.31101 1.000 31.22382 ? 81 ASP A C 1 +ATOM 2281 O O . ASP B 1 81 ? -12.84492 24.27997 14.91884 1.000 37.07693 ? 81 ASP A O 1 +ATOM 2282 C CB . ASP B 1 81 ? -14.01040 27.37144 14.80111 1.000 34.01097 ? 81 ASP A CB 1 +ATOM 2283 C CG . ASP B 1 81 ? -14.35335 28.43358 13.76597 1.000 41.84111 ? 81 ASP A CG 1 +ATOM 2284 O OD1 . ASP B 1 81 ? -14.81005 28.08045 12.65746 1.000 37.44268 ? 81 ASP A OD1 1 +ATOM 2285 O OD2 . ASP B 1 81 ? -14.14859 29.63479 14.07073 1.000 38.30551 ? 81 ASP A OD2 1 +ATOM 2286 N N . ILE B 1 82 ? -14.34485 24.75935 16.52853 1.000 35.63130 ? 82 ILE A N 1 +ATOM 2287 C CA . ILE B 1 82 ? -13.74150 23.84407 17.49539 1.000 33.67912 ? 82 ILE A CA 1 +ATOM 2288 C C . ILE B 1 82 ? -13.89292 22.39696 17.04056 1.000 36.43291 ? 82 ILE A C 1 +ATOM 2289 O O . ILE B 1 82 ? -12.94702 21.59783 17.13648 1.000 38.19931 ? 82 ILE A O 1 +ATOM 2290 C CB . ILE B 1 82 ? -14.37027 24.06476 18.88118 1.000 34.10765 ? 82 ILE A CB 1 +ATOM 2291 C CG1 . ILE B 1 82 ? -13.91611 25.41538 19.46002 1.000 33.72139 ? 82 ILE A CG1 1 +ATOM 2292 C CG2 . ILE B 1 82 ? -14.06257 22.88746 19.81737 1.000 37.11318 ? 82 ILE A CG2 1 +ATOM 2293 C CD1 . ILE B 1 82 ? -14.82406 25.93441 20.55116 1.000 41.16468 ? 82 ILE A CD1 1 +ATOM 2294 N N . ARG B 1 83 ? -15.07460 22.04243 16.53170 1.000 43.08801 ? 83 ARG A N 1 +ATOM 2295 C CA A ARG B 1 83 ? -15.31157 20.67637 16.06991 0.538 40.71643 ? 83 ARG A CA 1 +ATOM 2296 C CA B ARG B 1 83 ? -15.30878 20.67594 16.07303 0.462 40.90896 ? 83 ARG A CA 1 +ATOM 2297 C C . ARG B 1 83 ? -14.34133 20.29825 14.95951 1.000 44.38762 ? 83 ARG A C 1 +ATOM 2298 O O . ARG B 1 83 ? -13.70762 19.23460 15.00345 1.000 38.02288 ? 83 ARG A O 1 +ATOM 2299 C CB A ARG B 1 83 ? -16.75598 20.52636 15.58172 0.538 43.06638 ? 83 ARG A CB 1 +ATOM 2300 C CB B ARG B 1 83 ? -16.75524 20.52407 15.59657 0.462 43.11126 ? 83 ARG A CB 1 +ATOM 2301 C CG A ARG B 1 83 ? -17.80062 20.52200 16.67552 0.538 46.90490 ? 83 ARG A CG 1 +ATOM 2302 C CG B ARG B 1 83 ? -17.75835 20.30348 16.70567 0.462 46.99192 ? 83 ARG A CG 1 +ATOM 2303 C CD A ARG B 1 83 ? -19.12028 19.94004 16.17493 0.538 49.73270 ? 83 ARG A CD 1 +ATOM 2304 C CD B ARG B 1 83 ? -19.15158 20.06201 16.14173 0.462 49.45137 ? 83 ARG A CD 1 +ATOM 2305 N NE A ARG B 1 83 ? -19.77642 19.14433 17.20680 0.538 52.23070 ? 83 ARG A NE 1 +ATOM 2306 N NE B ARG B 1 83 ? -19.90165 21.30297 15.96748 0.462 47.26471 ? 83 ARG A NE 1 +ATOM 2307 C CZ A ARG B 1 83 ? -19.37639 17.93435 17.58379 0.538 53.14522 ? 83 ARG A CZ 1 +ATOM 2308 C CZ B ARG B 1 83 ? -20.21780 21.83222 14.78900 0.462 44.22713 ? 83 ARG A CZ 1 +ATOM 2309 N NH1 A ARG B 1 83 ? -18.32466 17.36746 17.00934 0.538 58.93781 ? 83 ARG A NH1 1 +ATOM 2310 N NH1 B ARG B 1 83 ? -20.91166 22.96267 14.73367 0.462 37.92463 ? 83 ARG A NH1 1 +ATOM 2311 N NH2 A ARG B 1 83 ? -20.02828 17.29043 18.53875 0.538 49.97055 ? 83 ARG A NH2 1 +ATOM 2312 N NH2 B ARG B 1 83 ? -19.84563 21.23192 13.66568 0.462 41.29450 ? 83 ARG A NH2 1 +ATOM 2313 N N . GLN B 1 84 ? -14.21781 21.16062 13.94741 1.000 40.87962 ? 84 GLN A N 1 +ATOM 2314 C CA A GLN B 1 84 ? -13.35985 20.86309 12.80495 0.467 42.53965 ? 84 GLN A CA 1 +ATOM 2315 C CA B GLN B 1 84 ? -13.36052 20.84076 12.81094 0.533 42.22148 ? 84 GLN A CA 1 +ATOM 2316 C C . GLN B 1 84 ? -11.89055 20.81203 13.21072 1.000 44.65972 ? 84 GLN A C 1 +ATOM 2317 O O . GLN B 1 84 ? -11.12995 19.97280 12.71990 1.000 40.13902 ? 84 GLN A O 1 +ATOM 2318 C CB A GLN B 1 84 ? -13.58826 21.91020 11.71469 0.467 45.53551 ? 84 GLN A CB 1 +ATOM 2319 C CB B GLN B 1 84 ? -13.58084 21.83834 11.67533 0.533 45.49658 ? 84 GLN A CB 1 +ATOM 2320 C CG A GLN B 1 84 ? -12.64672 21.83871 10.53058 0.467 47.29721 ? 84 GLN A CG 1 +ATOM 2321 C CG B GLN B 1 84 ? -12.86580 21.45284 10.39035 0.533 48.31863 ? 84 GLN A CG 1 +ATOM 2322 C CD A GLN B 1 84 ? -12.88017 22.97153 9.55055 0.467 50.06458 ? 84 GLN A CD 1 +ATOM 2323 C CD B GLN B 1 84 ? -13.03289 19.97881 10.05903 0.533 50.27659 ? 84 GLN A CD 1 +ATOM 2324 O OE1 A GLN B 1 84 ? -12.78705 24.14753 9.90932 0.467 49.54285 ? 84 GLN A OE1 1 +ATOM 2325 O OE1 B GLN B 1 84 ? -12.06642 19.21244 10.06928 0.533 48.06114 ? 84 GLN A OE1 1 +ATOM 2326 N NE2 A GLN B 1 84 ? -13.19634 22.62518 8.30892 0.467 53.24000 ? 84 GLN A NE2 1 +ATOM 2327 N NE2 B GLN B 1 84 ? -14.26547 19.57284 9.77032 0.533 55.20757 ? 84 GLN A NE2 1 +ATOM 2328 N N . ALA B 1 85 ? -11.47124 21.71087 14.10247 1.000 33.72369 ? 85 ALA A N 1 +ATOM 2329 C CA . ALA B 1 85 ? -10.07108 21.72868 14.51094 1.000 33.03486 ? 85 ALA A CA 1 +ATOM 2330 C C . ALA B 1 85 ? -9.73597 20.52270 15.38422 1.000 31.84198 ? 85 ALA A C 1 +ATOM 2331 O O . ALA B 1 85 ? -8.65248 19.94047 15.26053 1.000 32.20488 ? 85 ALA A O 1 +ATOM 2332 C CB . ALA B 1 85 ? -9.75784 23.04022 15.22553 1.000 32.61481 ? 85 ALA A CB 1 +ATOM 2333 N N . LEU B 1 86 ? -10.65648 20.11718 16.25993 1.000 35.04060 ? 86 LEU A N 1 +ATOM 2334 C CA . LEU B 1 86 ? -10.37557 18.96875 17.11669 1.000 38.70782 ? 86 LEU A CA 1 +ATOM 2335 C C . LEU B 1 86 ? -10.27942 17.68250 16.30082 1.000 43.53864 ? 86 LEU A C 1 +ATOM 2336 O O . LEU B 1 86 ? -9.38406 16.85832 16.53583 1.000 41.60723 ? 86 LEU A O 1 +ATOM 2337 C CB . LEU B 1 86 ? -11.44200 18.84678 18.20177 1.000 41.83642 ? 86 LEU A CB 1 +ATOM 2338 C CG . LEU B 1 86 ? -11.32551 19.84864 19.35585 1.000 40.62586 ? 86 LEU A CG 1 +ATOM 2339 C CD1 . LEU B 1 86 ? -12.42839 19.62419 20.36465 1.000 48.09345 ? 86 LEU A CD1 1 +ATOM 2340 C CD2 . LEU B 1 86 ? -9.95767 19.77568 20.02596 1.000 41.57565 ? 86 LEU A CD2 1 +ATOM 2341 N N . LYS B 1 87 ? -11.18439 17.49995 15.33334 1.000 45.61660 ? 87 LYS A N 1 +ATOM 2342 C CA . LYS B 1 87 ? -11.09435 16.34867 14.43859 1.000 50.87140 ? 87 LYS A CA 1 +ATOM 2343 C C . LYS B 1 87 ? -9.79074 16.37490 13.65720 1.000 47.96033 ? 87 LYS A C 1 +ATOM 2344 O O . LYS B 1 87 ? -9.10017 15.35548 13.53024 1.000 46.50689 ? 87 LYS A O 1 +ATOM 2345 C CB . LYS B 1 87 ? -12.27978 16.33152 13.47267 1.000 56.72521 ? 87 LYS A CB 1 +ATOM 2346 C CG . LYS B 1 87 ? -13.63687 16.10413 14.11432 1.000 63.40354 ? 87 LYS A CG 1 +ATOM 2347 C CD . LYS B 1 87 ? -14.70270 15.89629 13.04458 1.000 66.21309 ? 87 LYS A CD 1 +ATOM 2348 C CE . LYS B 1 87 ? -16.08248 15.72843 13.65755 1.000 67.30743 ? 87 LYS A CE 1 +ATOM 2349 N N . SER B 1 88 ? -9.44350 17.54388 13.12266 1.000 39.10953 ? 88 SER A N 1 +ATOM 2350 C CA . SER B 1 88 ? -8.23992 17.70976 12.32444 1.000 38.31944 ? 88 SER A CA 1 +ATOM 2351 C C . SER B 1 88 ? -6.96847 17.45540 13.12987 1.000 27.81920 ? 88 SER A C 1 +ATOM 2352 O O . SER B 1 88 ? -5.89105 17.32176 12.54155 1.000 35.50380 ? 88 SER A O 1 +ATOM 2353 C CB . SER B 1 88 ? -8.22687 19.11530 11.72014 1.000 50.54133 ? 88 SER A CB 1 +ATOM 2354 O OG . SER B 1 88 ? -7.10718 19.31286 10.87144 1.000 61.08294 ? 88 SER A OG 1 +ATOM 2355 N N . PHE B 1 89 ? -7.05226 17.43717 14.46177 1.000 33.97349 ? 89 PHE A N 1 +ATOM 2356 C CA . PHE B 1 89 ? -5.86189 17.15180 15.25662 1.000 33.21021 ? 89 PHE A CA 1 +ATOM 2357 C C . PHE B 1 89 ? -5.46121 15.68728 15.13950 1.000 40.80168 ? 89 PHE A C 1 +ATOM 2358 O O . PHE B 1 89 ? -4.30257 15.34040 15.40652 1.000 34.70176 ? 89 PHE A O 1 +ATOM 2359 C CB . PHE B 1 89 ? -6.11126 17.50908 16.72152 1.000 34.98696 ? 89 PHE A CB 1 +ATOM 2360 C CG . PHE B 1 89 ? -5.47904 18.81181 17.15910 1.000 34.21716 ? 89 PHE A CG 1 +ATOM 2361 C CD1 . PHE B 1 89 ? -4.10047 18.93221 17.25932 1.000 34.29254 ? 89 PHE A CD1 1 +ATOM 2362 C CD2 . PHE B 1 89 ? -6.26443 19.89861 17.49299 1.000 34.72644 ? 89 PHE A CD2 1 +ATOM 2363 C CE1 . PHE B 1 89 ? -3.51775 20.12101 17.66375 1.000 44.16108 ? 89 PHE A CE1 1 +ATOM 2364 C CE2 . PHE B 1 89 ? -5.68807 21.09526 17.90623 1.000 32.51075 ? 89 PHE A CE2 1 +ATOM 2365 C CZ . PHE B 1 89 ? -4.31935 21.20464 17.98775 1.000 35.41201 ? 89 PHE A CZ 1 +ATOM 2366 N N . ALA B 1 90 ? -6.39994 14.82825 14.75086 1.000 37.16243 ? 90 ALA A N 1 +ATOM 2367 C CA . ALA B 1 90 ? -6.09269 13.41535 14.56972 1.000 41.05385 ? 90 ALA A CA 1 +ATOM 2368 C C . ALA B 1 90 ? -4.90363 13.25014 13.63326 1.000 37.88646 ? 90 ALA A C 1 +ATOM 2369 O O . ALA B 1 90 ? -4.87691 13.80813 12.53264 1.000 36.56922 ? 90 ALA A O 1 +ATOM 2370 C CB . ALA B 1 90 ? -7.32047 12.67947 14.02065 1.000 36.72988 ? 90 ALA A CB 1 +ATOM 2371 N N . GLY B 1 91 ? -3.89505 12.51099 14.09791 1.000 38.44847 ? 91 GLY A N 1 +ATOM 2372 C CA . GLY B 1 91 ? -2.74068 12.18750 13.28548 1.000 39.89046 ? 91 GLY A CA 1 +ATOM 2373 C C . GLY B 1 91 ? -1.65800 13.24530 13.20785 1.000 42.70036 ? 91 GLY A C 1 +ATOM 2374 O O . GLY B 1 91 ? -0.61415 12.99409 12.59396 1.000 41.30195 ? 91 GLY A O 1 +ATOM 2375 N N . LYS B 1 92 ? -1.84882 14.41564 13.80088 1.000 35.98176 ? 92 LYS A N 1 +ATOM 2376 C CA . LYS B 1 92 ? -0.85852 15.47076 13.66296 1.000 31.60842 ? 92 LYS A CA 1 +ATOM 2377 C C . LYS B 1 92 ? 0.22687 15.33690 14.72182 1.000 29.37454 ? 92 LYS A C 1 +ATOM 2378 O O . LYS B 1 92 ? -0.03971 14.95510 15.86287 1.000 31.98075 ? 92 LYS A O 1 +ATOM 2379 C CB . LYS B 1 92 ? -1.51764 16.84917 13.73365 1.000 33.31508 ? 92 LYS A CB 1 +ATOM 2380 C CG . LYS B 1 92 ? -2.41359 17.13785 12.52127 1.000 35.37590 ? 92 LYS A CG 1 +ATOM 2381 C CD . LYS B 1 92 ? -2.60971 18.64214 12.33330 1.000 35.60949 ? 92 LYS A CD 1 +ATOM 2382 C CE . LYS B 1 92 ? -3.14455 18.97597 10.93567 1.000 38.80302 ? 92 LYS A CE 1 +ATOM 2383 N NZ . LYS B 1 92 ? -3.43244 20.44492 10.80025 1.000 42.27497 ? 92 LYS A NZ 1 +ATOM 2384 N N . GLU B 1 93 ? 1.45316 15.66594 14.33259 1.000 30.04443 ? 93 GLU A N 1 +ATOM 2385 C CA . GLU B 1 93 ? 2.61325 15.51709 15.19500 1.000 28.65110 ? 93 GLU A CA 1 +ATOM 2386 C C . GLU B 1 93 ? 3.43202 16.79550 15.20144 1.000 31.16894 ? 93 GLU A C 1 +ATOM 2387 O O . GLU B 1 93 ? 3.32729 17.63134 14.29980 1.000 33.40613 ? 93 GLU A O 1 +ATOM 2388 C CB . GLU B 1 93 ? 3.50509 14.36538 14.74113 1.000 30.13633 ? 93 GLU A CB 1 +ATOM 2389 C CG . GLU B 1 93 ? 2.76765 13.05649 14.69219 1.000 33.13695 ? 93 GLU A CG 1 +ATOM 2390 C CD . GLU B 1 93 ? 3.72367 11.87197 14.69097 1.000 48.52605 ? 93 GLU A CD 1 +ATOM 2391 O OE1 . GLU B 1 93 ? 3.63337 11.02796 13.77526 1.000 58.14718 ? 93 GLU A OE1 1 +ATOM 2392 O OE2 . GLU B 1 93 ? 4.57781 11.80848 15.59712 1.000 52.60127 ? 93 GLU A OE2 1 +ATOM 2393 N N . VAL B 1 94 ? 4.25989 16.93576 16.23001 1.000 26.49055 ? 94 VAL A N 1 +ATOM 2394 C CA . VAL B 1 94 ? 5.18625 18.05950 16.32310 1.000 28.66539 ? 94 VAL A CA 1 +ATOM 2395 C C . VAL B 1 94 ? 6.58554 17.47986 16.46017 1.000 33.01010 ? 94 VAL A C 1 +ATOM 2396 O O . VAL B 1 94 ? 6.79227 16.50294 17.18852 1.000 33.96818 ? 94 VAL A O 1 +ATOM 2397 C CB . VAL B 1 94 ? 4.82042 19.00484 17.48905 1.000 27.65538 ? 94 VAL A CB 1 +ATOM 2398 C CG1 . VAL B 1 94 ? 4.70825 18.25189 18.79981 1.000 28.11519 ? 94 VAL A CG1 1 +ATOM 2399 C CG2 . VAL B 1 94 ? 5.82856 20.17916 17.60584 1.000 27.06814 ? 94 VAL A CG2 1 +ATOM 2400 N N . VAL B 1 95 ? 7.53494 18.05741 15.73424 1.000 26.52797 ? 95 VAL A N 1 +ATOM 2401 C CA . VAL B 1 95 ? 8.88086 17.50508 15.62539 1.000 30.69129 ? 95 VAL A CA 1 +ATOM 2402 C C . VAL B 1 95 ? 9.86196 18.50623 16.21481 1.000 35.57899 ? 95 VAL A C 1 +ATOM 2403 O O . VAL B 1 95 ? 9.90819 19.66471 15.77958 1.000 31.56272 ? 95 VAL A O 1 +ATOM 2404 C CB . VAL B 1 95 ? 9.24099 17.16967 14.17016 1.000 34.48015 ? 95 VAL A CB 1 +ATOM 2405 C CG1 . VAL B 1 95 ? 10.64882 16.58417 14.09925 1.000 32.43806 ? 95 VAL A CG1 1 +ATOM 2406 C CG2 . VAL B 1 95 ? 8.22043 16.18490 13.58720 1.000 38.80743 ? 95 VAL A CG2 1 +ATOM 2407 N N . PHE B 1 96 ? 10.64508 18.05867 17.19739 1.000 33.62196 ? 96 PHE A N 1 +ATOM 2408 C CA . PHE B 1 96 ? 11.63482 18.88734 17.87212 1.000 35.46909 ? 96 PHE A CA 1 +ATOM 2409 C C . PHE B 1 96 ? 13.03453 18.54871 17.38702 1.000 39.52590 ? 96 PHE A C 1 +ATOM 2410 O O . PHE B 1 96 ? 13.38682 17.37578 17.23766 1.000 37.70185 ? 96 PHE A O 1 +ATOM 2411 C CB . PHE B 1 96 ? 11.55990 18.72304 19.39313 1.000 33.89371 ? 96 PHE A CB 1 +ATOM 2412 C CG . PHE B 1 96 ? 10.24977 19.15717 19.96510 1.000 32.14918 ? 96 PHE A CG 1 +ATOM 2413 C CD1 . PHE B 1 96 ? 9.97698 20.49893 20.16246 1.000 33.01671 ? 96 PHE A CD1 1 +ATOM 2414 C CD2 . PHE B 1 96 ? 9.26797 18.21958 20.26760 1.000 34.62641 ? 96 PHE A CD2 1 +ATOM 2415 C CE1 . PHE B 1 96 ? 8.76600 20.89310 20.66586 1.000 32.35399 ? 96 PHE A CE1 1 +ATOM 2416 C CE2 . PHE B 1 96 ? 8.04290 18.61878 20.76927 1.000 35.60414 ? 96 PHE A CE2 1 +ATOM 2417 C CZ . PHE B 1 96 ? 7.79164 19.94994 20.96811 1.000 34.51226 ? 96 PHE A CZ 1 +ATOM 2418 N N . TYR B 1 97 ? 13.84330 19.58733 17.19007 1.000 48.60800 ? 97 TYR A N 1 +ATOM 2419 C CA . TYR B 1 97 ? 15.16426 19.44014 16.59288 1.000 54.12471 ? 97 TYR A CA 1 +ATOM 2420 C C . TYR B 1 97 ? 16.28739 19.68787 17.59652 1.000 51.71678 ? 97 TYR A C 1 +ATOM 2421 O O . TYR B 1 97 ? 16.12644 20.44968 18.54815 1.000 58.38119 ? 97 TYR A O 1 +ATOM 2422 C CB . TYR B 1 97 ? 15.29700 20.39438 15.40441 1.000 52.94313 ? 97 TYR A CB 1 +ATOM 2423 C CG . TYR B 1 97 ? 14.46789 19.97627 14.21215 1.000 54.75547 ? 97 TYR A CG 1 +ATOM 2424 C CD1 . TYR B 1 97 ? 13.16400 20.42889 14.05554 1.000 53.96976 ? 97 TYR A CD1 1 +ATOM 2425 C CD2 . TYR B 1 97 ? 14.98383 19.12059 13.24794 1.000 61.36705 ? 97 TYR A CD2 1 +ATOM 2426 C CE1 . TYR B 1 97 ? 12.39989 20.04316 12.97143 1.000 51.10152 ? 97 TYR A CE1 1 +ATOM 2427 C CE2 . TYR B 1 97 ? 14.22472 18.73203 12.15752 1.000 64.32326 ? 97 TYR A CE2 1 +ATOM 2428 C CZ . TYR B 1 97 ? 12.93456 19.20085 12.02309 1.000 57.59025 ? 97 TYR A CZ 1 +ATOM 2429 O OH . TYR B 1 97 ? 12.17638 18.81799 10.93937 1.000 62.81091 ? 97 TYR A OH 1 +ATOM 2430 N N . TYR B 1 109 ? 16.03950 14.34761 15.57099 1.000 69.16726 ? 109 TYR A N 1 +ATOM 2431 C CA . TYR B 1 109 ? 14.63041 14.72231 15.60896 1.000 70.10848 ? 109 TYR A CA 1 +ATOM 2432 C C . TYR B 1 109 ? 13.81618 13.79757 16.51899 1.000 65.65831 ? 109 TYR A C 1 +ATOM 2433 O O . TYR B 1 109 ? 14.00487 12.58076 16.52003 1.000 66.02704 ? 109 TYR A O 1 +ATOM 2434 C CB . TYR B 1 109 ? 14.04091 14.71589 14.19513 1.000 69.70524 ? 109 TYR A CB 1 +ATOM 2435 N N . GLU B 1 110 ? 12.91480 14.39500 17.29812 1.000 49.29459 ? 110 GLU A N 1 +ATOM 2436 C CA . GLU B 1 110 ? 11.96050 13.67377 18.13241 1.000 44.48975 ? 110 GLU A CA 1 +ATOM 2437 C C . GLU B 1 110 ? 10.56029 14.13750 17.76168 1.000 40.40858 ? 110 GLU A C 1 +ATOM 2438 O O . GLU B 1 110 ? 10.25599 15.33061 17.87702 1.000 33.24478 ? 110 GLU A O 1 +ATOM 2439 C CB . GLU B 1 110 ? 12.21690 13.93510 19.61531 1.000 53.08784 ? 110 GLU A CB 1 +ATOM 2440 C CG . GLU B 1 110 ? 13.15400 12.96955 20.30729 1.000 62.95710 ? 110 GLU A CG 1 +ATOM 2441 C CD . GLU B 1 110 ? 13.11452 13.14311 21.81277 1.000 72.16723 ? 110 GLU A CD 1 +ATOM 2442 O OE1 . GLU B 1 110 ? 12.91959 12.13392 22.52602 1.000 77.49730 ? 110 GLU A OE1 1 +ATOM 2443 O OE2 . GLU B 1 110 ? 13.25430 14.29596 22.27963 1.000 74.62329 ? 110 GLU A OE2 1 +ATOM 2444 N N . SER B 1 111 ? 9.70490 13.20758 17.34460 1.000 34.68676 ? 111 SER A N 1 +ATOM 2445 C CA . SER B 1 111 ? 8.35064 13.54266 16.92905 1.000 34.94787 ? 111 SER A CA 1 +ATOM 2446 C C . SER B 1 111 ? 7.34343 13.02124 17.94809 1.000 36.74440 ? 111 SER A C 1 +ATOM 2447 O O . SER B 1 111 ? 7.49200 11.91029 18.47929 1.000 35.18125 ? 111 SER A O 1 +ATOM 2448 C CB . SER B 1 111 ? 8.05084 12.95743 15.53575 1.000 40.40321 ? 111 SER A CB 1 +ATOM 2449 O OG . SER B 1 111 ? 6.76311 13.34713 15.07107 1.000 42.00285 ? 111 SER A OG 1 +ATOM 2450 N N . PHE B 1 112 ? 6.30256 13.81810 18.20179 1.000 28.24005 ? 112 PHE A N 1 +ATOM 2451 C CA . PHE B 1 112 ? 5.28960 13.51319 19.20583 1.000 27.67708 ? 112 PHE A CA 1 +ATOM 2452 C C . PHE B 1 112 ? 3.90340 13.80174 18.64318 1.000 31.58769 ? 112 PHE A C 1 +ATOM 2453 O O . PHE B 1 112 ? 3.68772 14.86253 18.03425 1.000 31.09371 ? 112 PHE A O 1 +ATOM 2454 C CB . PHE B 1 112 ? 5.45770 14.33871 20.49479 1.000 26.99166 ? 112 PHE A CB 1 +ATOM 2455 C CG . PHE B 1 112 ? 6.76206 14.14055 21.20692 1.000 30.97146 ? 112 PHE A CG 1 +ATOM 2456 C CD1 . PHE B 1 112 ? 7.90717 14.80667 20.79501 1.000 35.17960 ? 112 PHE A CD1 1 +ATOM 2457 C CD2 . PHE B 1 112 ? 6.83933 13.31176 22.31835 1.000 30.79245 ? 112 PHE A CD2 1 +ATOM 2458 C CE1 . PHE B 1 112 ? 9.10535 14.64073 21.47068 1.000 35.48379 ? 112 PHE A CE1 1 +ATOM 2459 C CE2 . PHE B 1 112 ? 8.03127 13.15441 22.99566 1.000 38.05583 ? 112 PHE A CE2 1 +ATOM 2460 C CZ . PHE B 1 112 ? 9.16702 13.81306 22.56988 1.000 37.94803 ? 112 PHE A CZ 1 +ATOM 2461 N N . PRO B 1 113 ? 2.93694 12.90793 18.86151 1.000 27.52330 ? 113 PRO A N 1 +ATOM 2462 C CA . PRO B 1 113 ? 1.53827 13.25864 18.56903 1.000 27.45107 ? 113 PRO A CA 1 +ATOM 2463 C C . PRO B 1 113 ? 1.06575 14.36734 19.50162 1.000 27.25838 ? 113 PRO A C 1 +ATOM 2464 O O . PRO B 1 113 ? 1.37723 14.36505 20.69048 1.000 30.49708 ? 113 PRO A O 1 +ATOM 2465 C CB . PRO B 1 113 ? 0.77555 11.94484 18.81267 1.000 32.23307 ? 113 PRO A CB 1 +ATOM 2466 C CG . PRO B 1 113 ? 1.66922 11.13393 19.74218 1.000 34.00097 ? 113 PRO A CG 1 +ATOM 2467 C CD . PRO B 1 113 ? 3.08899 11.53039 19.38161 1.000 30.85180 ? 113 PRO A CD 1 +ATOM 2468 N N . TRP B 1 114 ? 0.30845 15.31885 18.94971 1.000 29.63567 ? 114 TRP A N 1 +ATOM 2469 C CA . TRP B 1 114 ? -0.24731 16.39845 19.76724 1.000 31.24286 ? 114 TRP A CA 1 +ATOM 2470 C C . TRP B 1 114 ? -1.20159 15.85653 20.82376 1.000 32.02256 ? 114 TRP A C 1 +ATOM 2471 O O . TRP B 1 114 ? -1.11475 16.22147 22.00617 1.000 29.02023 ? 114 TRP A O 1 +ATOM 2472 C CB . TRP B 1 114 ? -0.98517 17.40312 18.87635 1.000 29.84858 ? 114 TRP A CB 1 +ATOM 2473 C CG . TRP B 1 114 ? -0.12358 18.33852 18.10081 1.000 27.53888 ? 114 TRP A CG 1 +ATOM 2474 C CD1 . TRP B 1 114 ? 0.09939 18.33032 16.76147 1.000 32.90994 ? 114 TRP A CD1 1 +ATOM 2475 C CD2 . TRP B 1 114 ? 0.57122 19.47285 18.61756 1.000 28.21719 ? 114 TRP A CD2 1 +ATOM 2476 N NE1 . TRP B 1 114 ? 0.92993 19.36344 16.41141 1.000 33.01648 ? 114 TRP A NE1 1 +ATOM 2477 C CE2 . TRP B 1 114 ? 1.23734 20.08119 17.53834 1.000 30.53728 ? 114 TRP A CE2 1 +ATOM 2478 C CE3 . TRP B 1 114 ? 0.73536 19.99925 19.89741 1.000 27.99512 ? 114 TRP A CE3 1 +ATOM 2479 C CZ2 . TRP B 1 114 ? 2.01867 21.22297 17.68844 1.000 29.75685 ? 114 TRP A CZ2 1 +ATOM 2480 C CZ3 . TRP B 1 114 ? 1.52029 21.14764 20.04575 1.000 29.62635 ? 114 TRP A CZ3 1 +ATOM 2481 C CH2 . TRP B 1 114 ? 2.15740 21.73177 18.95247 1.000 28.02844 ? 114 TRP A CH2 1 +ATOM 2482 N N . PHE B 1 115 ? -2.13269 14.98760 20.40610 1.000 30.00269 ? 115 PHE A N 1 +ATOM 2483 C CA . PHE B 1 115 ? -3.12910 14.35852 21.25922 1.000 25.96136 ? 115 PHE A CA 1 +ATOM 2484 C C . PHE B 1 115 ? -2.82866 12.86967 21.35631 1.000 26.08924 ? 115 PHE A C 1 +ATOM 2485 O O . PHE B 1 115 ? -2.30802 12.27677 20.40942 1.000 33.34094 ? 115 PHE A O 1 +ATOM 2486 C CB . PHE B 1 115 ? -4.54977 14.48090 20.69945 1.000 28.76574 ? 115 PHE A CB 1 +ATOM 2487 C CG . PHE B 1 115 ? -5.09455 15.87564 20.65726 1.000 32.88720 ? 115 PHE A CG 1 +ATOM 2488 C CD1 . PHE B 1 115 ? -4.43369 16.92909 21.27123 1.000 37.57168 ? 115 PHE A CD1 1 +ATOM 2489 C CD2 . PHE B 1 115 ? -6.30037 16.12402 20.00899 1.000 34.95802 ? 115 PHE A CD2 1 +ATOM 2490 C CE1 . PHE B 1 115 ? -4.96115 18.22012 21.22458 1.000 41.21273 ? 115 PHE A CE1 1 +ATOM 2491 C CE2 . PHE B 1 115 ? -6.84072 17.41655 19.97641 1.000 40.66776 ? 115 PHE A CE2 1 +ATOM 2492 C CZ . PHE B 1 115 ? -6.15651 18.45529 20.57882 1.000 40.16475 ? 115 PHE A CZ 1 +ATOM 2493 N N . ILE B 1 116 ? -3.19393 12.26880 22.48500 1.000 28.69352 ? 116 ILE A N 1 +ATOM 2494 C CA . ILE B 1 116 ? -3.02925 10.82431 22.66299 1.000 28.95794 ? 116 ILE A CA 1 +ATOM 2495 C C . ILE B 1 116 ? -4.35472 10.09191 22.69384 1.000 35.62576 ? 116 ILE A C 1 +ATOM 2496 O O . ILE B 1 116 ? -4.37015 8.85607 22.76448 1.000 32.77544 ? 116 ILE A O 1 +ATOM 2497 C CB . ILE B 1 116 ? -2.18884 10.51210 23.91402 1.000 29.98311 ? 116 ILE A CB 1 +ATOM 2498 C CG1 . ILE B 1 116 ? -2.85092 11.00948 25.20032 1.000 32.86274 ? 116 ILE A CG1 1 +ATOM 2499 C CG2 . ILE B 1 116 ? -0.80734 11.10955 23.76255 1.000 33.29113 ? 116 ILE A CG2 1 +ATOM 2500 C CD1 . ILE B 1 116 ? -2.21361 10.42324 26.46947 1.000 32.44601 ? 116 ILE A CD1 1 +ATOM 2501 N N . LYS B 1 117 ? -5.46861 10.80788 22.60702 1.000 29.85992 ? 117 LYS A N 1 +ATOM 2502 C CA . LYS B 1 117 ? -6.79043 10.22024 22.47033 1.000 28.11612 ? 117 LYS A CA 1 +ATOM 2503 C C . LYS B 1 117 ? -7.62025 11.20310 21.66871 1.000 37.93319 ? 117 LYS A C 1 +ATOM 2504 O O . LYS B 1 117 ? -7.33693 12.41081 21.69164 1.000 33.53114 ? 117 LYS A O 1 +ATOM 2505 C CB . LYS B 1 117 ? -7.44833 9.93690 23.82953 1.000 33.14681 ? 117 LYS A CB 1 +ATOM 2506 C CG . LYS B 1 117 ? -7.94936 11.20203 24.52859 1.000 40.54157 ? 117 LYS A CG 1 +ATOM 2507 C CD . LYS B 1 117 ? -8.82440 10.86992 25.71952 1.000 47.29158 ? 117 LYS A CD 1 +ATOM 2508 C CE . LYS B 1 117 ? -9.37843 12.13377 26.36115 1.000 59.76559 ? 117 LYS A CE 1 +ATOM 2509 N NZ . LYS B 1 117 ? -10.33915 12.80837 25.44779 1.000 61.57753 ? 117 LYS A NZ 1 +ATOM 2510 N N . PRO B 1 118 ? -8.61174 10.73157 20.92202 1.000 34.81379 ? 118 PRO A N 1 +ATOM 2511 C CA . PRO B 1 118 ? -9.48729 11.67407 20.21895 1.000 36.00265 ? 118 PRO A CA 1 +ATOM 2512 C C . PRO B 1 118 ? -10.20323 12.56704 21.22139 1.000 28.86042 ? 118 PRO A C 1 +ATOM 2513 O O . PRO B 1 118 ? -10.47944 12.16717 22.35423 1.000 32.45400 ? 118 PRO A O 1 +ATOM 2514 C CB . PRO B 1 118 ? -10.46367 10.76434 19.46630 1.000 38.74849 ? 118 PRO A CB 1 +ATOM 2515 C CG . PRO B 1 118 ? -9.75746 9.40232 19.41145 1.000 31.81851 ? 118 PRO A CG 1 +ATOM 2516 C CD . PRO B 1 118 ? -9.00055 9.32149 20.68984 1.000 37.48229 ? 118 PRO A CD 1 +ATOM 2517 N N . ALA B 1 119 ? -10.46839 13.80710 20.81252 1.000 34.26299 ? 119 ALA A N 1 +ATOM 2518 C CA . ALA B 1 119 ? -11.26241 14.67790 21.66112 1.000 35.37040 ? 119 ALA A CA 1 +ATOM 2519 C C . ALA B 1 119 ? -12.69339 14.15602 21.75935 1.000 40.54411 ? 119 ALA A C 1 +ATOM 2520 O O . ALA B 1 119 ? -13.21791 13.53788 20.82973 1.000 41.62533 ? 119 ALA A O 1 +ATOM 2521 C CB . ALA B 1 119 ? -11.25335 16.10554 21.11694 1.000 34.53499 ? 119 ALA A CB 1 +ATOM 2522 N N . HIS B 1 120 ? -13.32813 14.40992 22.90125 1.000 40.11419 ? 120 HIS A N 1 +ATOM 2523 C CA . HIS B 1 120 ? -14.71304 14.01920 23.10614 1.000 42.29578 ? 120 HIS A CA 1 +ATOM 2524 C C . HIS B 1 120 ? -15.42606 15.12475 23.86905 1.000 44.75924 ? 120 HIS A C 1 +ATOM 2525 O O . HIS B 1 120 ? -14.80233 16.03391 24.41913 1.000 41.69125 ? 120 HIS A O 1 +ATOM 2526 C CB . HIS B 1 120 ? -14.83151 12.68012 23.84908 1.000 42.55855 ? 120 HIS A CB 1 +ATOM 2527 C CG . HIS B 1 120 ? -14.45962 12.75047 25.29665 1.000 41.63001 ? 120 HIS A CG 1 +ATOM 2528 N ND1 . HIS B 1 120 ? -13.14980 12.79995 25.72483 1.000 46.40159 ? 120 HIS A ND1 1 +ATOM 2529 C CD2 . HIS B 1 120 ? -15.22374 12.77687 26.41522 1.000 45.48649 ? 120 HIS A CD2 1 +ATOM 2530 C CE1 . HIS B 1 120 ? -13.12207 12.85708 27.04451 1.000 42.94186 ? 120 HIS A CE1 1 +ATOM 2531 N NE2 . HIS B 1 120 ? -14.36724 12.84733 27.48791 1.000 48.08445 ? 120 HIS A NE2 1 +ATOM 2532 N N . SER B 1 121 ? -16.75094 15.03543 23.90347 1.000 44.52324 ? 121 SER A N 1 +ATOM 2533 C CA . SER B 1 121 ? -17.58463 16.05153 24.54680 1.000 46.79091 ? 121 SER A CA 1 +ATOM 2534 C C . SER B 1 121 ? -18.33585 15.43749 25.71635 1.000 48.16020 ? 121 SER A C 1 +ATOM 2535 O O . SER B 1 121 ? -19.32862 14.71771 25.51068 1.000 50.31513 ? 121 SER A O 1 +ATOM 2536 C CB . SER B 1 121 ? -18.55721 16.66720 23.54175 1.000 50.12076 ? 121 SER A CB 1 +ATOM 2537 O OG . SER B 1 121 ? -19.38934 17.62968 24.16594 1.000 50.85643 ? 121 SER A OG 1 +ATOM 2538 N N . PRO B 1 122 ? -17.91007 15.68994 26.95733 1.000 46.92107 ? 122 PRO A N 1 +ATOM 2539 C CA . PRO B 1 122 ? -18.65550 15.14004 28.10118 1.000 53.03274 ? 122 PRO A CA 1 +ATOM 2540 C C . PRO B 1 122 ? -19.97611 15.84557 28.34007 1.000 60.08087 ? 122 PRO A C 1 +ATOM 2541 O O . PRO B 1 122 ? -20.95263 15.20228 28.74514 1.000 61.84499 ? 122 PRO A O 1 +ATOM 2542 C CB . PRO B 1 122 ? -17.69602 15.33747 29.28685 1.000 52.14064 ? 122 PRO A CB 1 +ATOM 2543 C CG . PRO B 1 122 ? -16.51075 16.11869 28.75943 1.000 52.13902 ? 122 PRO A CG 1 +ATOM 2544 C CD . PRO B 1 122 ? -16.82247 16.58733 27.37428 1.000 52.12415 ? 122 PRO A CD 1 +ATOM 2545 N N . SER B 1 123 ? -20.02409 17.15593 28.11411 1.000 62.15680 ? 123 SER A N 1 +ATOM 2546 C CA . SER B 1 123 ? -21.20071 17.97774 28.34375 1.000 63.69764 ? 123 SER A CA 1 +ATOM 2547 C C . SER B 1 123 ? -21.49856 18.78006 27.08538 1.000 60.91185 ? 123 SER A C 1 +ATOM 2548 O O . SER B 1 123 ? -20.66554 18.89704 26.18194 1.000 55.21669 ? 123 SER A O 1 +ATOM 2549 C CB . SER B 1 123 ? -20.99910 18.93343 29.52811 1.000 60.28803 ? 123 SER A CB 1 +ATOM 2550 O OG . SER B 1 123 ? -20.23241 18.33137 30.55275 1.000 66.91141 ? 123 SER A OG 1 +ATOM 2551 N N . ARG B 1 124 ? -22.70202 19.34646 27.03849 1.000 60.50773 ? 124 ARG A N 1 +ATOM 2552 C CA . ARG B 1 124 ? -23.05596 20.23794 25.94349 1.000 62.85790 ? 124 ARG A CA 1 +ATOM 2553 C C . ARG B 1 124 ? -22.10246 21.42577 25.90997 1.000 55.57410 ? 124 ARG A C 1 +ATOM 2554 O O . ARG B 1 124 ? -21.86873 22.08058 26.93048 1.000 57.30773 ? 124 ARG A O 1 +ATOM 2555 C CB . ARG B 1 124 ? -24.49806 20.72121 26.09248 1.000 67.53710 ? 124 ARG A CB 1 +ATOM 2556 C CG . ARG B 1 124 ? -24.98799 21.56508 24.92498 1.000 67.76934 ? 124 ARG A CG 1 +ATOM 2557 C CD . ARG B 1 124 ? -26.35853 22.16723 25.20474 1.000 72.48058 ? 124 ARG A CD 1 +ATOM 2558 N N . GLY B 1 125 ? -21.53014 21.68006 24.73616 1.000 54.82808 ? 125 GLY A N 1 +ATOM 2559 C CA . GLY B 1 125 ? -20.63379 22.80370 24.55153 1.000 56.99215 ? 125 GLY A CA 1 +ATOM 2560 C C . GLY B 1 125 ? -19.31893 22.68945 25.29672 1.000 53.48941 ? 125 GLY A C 1 +ATOM 2561 O O . GLY B 1 125 ? -18.60886 23.68437 25.45999 1.000 49.86334 ? 125 GLY A O 1 +ATOM 2562 N N . LEU B 1 126 ? -18.97693 21.48809 25.75684 1.000 42.43822 ? 126 LEU A N 1 +ATOM 2563 C CA . LEU B 1 126 ? -17.71539 21.25241 26.44496 1.000 38.83162 ? 126 LEU A CA 1 +ATOM 2564 C C . LEU B 1 126 ? -16.97586 20.12726 25.73728 1.000 38.29054 ? 126 LEU A C 1 +ATOM 2565 O O . LEU B 1 126 ? -17.58209 19.11148 25.38155 1.000 36.06735 ? 126 LEU A O 1 +ATOM 2566 C CB . LEU B 1 126 ? -17.94121 20.90722 27.91795 1.000 46.02618 ? 126 LEU A CB 1 +ATOM 2567 C CG . LEU B 1 126 ? -16.68008 20.65160 28.74108 1.000 52.06990 ? 126 LEU A CG 1 +ATOM 2568 C CD1 . LEU B 1 126 ? -15.85023 21.91890 28.86188 1.000 52.88204 ? 126 LEU A CD1 1 +ATOM 2569 C CD2 . LEU B 1 126 ? -17.04514 20.11825 30.11117 1.000 55.35638 ? 126 LEU A CD2 1 +ATOM 2570 N N . TYR B 1 127 ? -15.68136 20.32775 25.50963 1.000 42.40807 ? 127 TYR A N 1 +ATOM 2571 C CA . TYR B 1 127 ? -14.83371 19.34790 24.85175 1.000 43.32003 ? 127 TYR A CA 1 +ATOM 2572 C C . TYR B 1 127 ? -13.63285 19.05380 25.73406 1.000 47.39701 ? 127 TYR A C 1 +ATOM 2573 O O . TYR B 1 127 ? -13.03670 19.96658 26.31346 1.000 44.65904 ? 127 TYR A O 1 +ATOM 2574 C CB . TYR B 1 127 ? -14.38251 19.84063 23.47136 1.000 43.03273 ? 127 TYR A CB 1 +ATOM 2575 C CG . TYR B 1 127 ? -15.51504 19.88039 22.47271 1.000 46.22275 ? 127 TYR A CG 1 +ATOM 2576 C CD1 . TYR B 1 127 ? -15.86740 18.74692 21.74802 1.000 45.93876 ? 127 TYR A CD1 1 +ATOM 2577 C CD2 . TYR B 1 127 ? -16.25763 21.03996 22.27869 1.000 43.20392 ? 127 TYR A CD2 1 +ATOM 2578 C CE1 . TYR B 1 127 ? -16.91430 18.77218 20.84314 1.000 49.35147 ? 127 TYR A CE1 1 +ATOM 2579 C CE2 . TYR B 1 127 ? -17.30627 21.07418 21.37395 1.000 50.67602 ? 127 TYR A CE2 1 +ATOM 2580 C CZ . TYR B 1 127 ? -17.62843 19.93394 20.65908 1.000 55.26704 ? 127 TYR A CZ 1 +ATOM 2581 O OH . TYR B 1 127 ? -18.66884 19.95211 19.76023 1.000 60.76046 ? 127 TYR A OH 1 +ATOM 2582 N N . SER B 1 128 ? -13.29326 17.77147 25.83997 1.000 36.75842 ? 128 SER A N 1 +ATOM 2583 C CA . SER B 1 128 ? -12.15469 17.31260 26.61515 1.000 44.27314 ? 128 SER A CA 1 +ATOM 2584 C C . SER B 1 128 ? -11.09436 16.79760 25.65060 1.000 39.24229 ? 128 SER A C 1 +ATOM 2585 O O . SER B 1 128 ? -11.41386 16.12801 24.66442 1.000 39.98576 ? 128 SER A O 1 +ATOM 2586 C CB . SER B 1 128 ? -12.57824 16.22377 27.60698 1.000 47.79709 ? 128 SER A CB 1 +ATOM 2587 O OG . SER B 1 128 ? -11.49158 15.75518 28.38935 1.000 50.08956 ? 128 SER A OG 1 +ATOM 2588 N N . VAL B 1 129 ? -9.84026 17.16833 25.90278 1.000 38.20083 ? 129 VAL A N 1 +ATOM 2589 C CA . VAL B 1 129 ? -8.71105 16.73252 25.09099 1.000 37.13073 ? 129 VAL A CA 1 +ATOM 2590 C C . VAL B 1 129 ? -7.63786 16.21330 26.03086 1.000 35.02982 ? 129 VAL A C 1 +ATOM 2591 O O . VAL B 1 129 ? -7.57593 16.59119 27.20262 1.000 37.37415 ? 129 VAL A O 1 +ATOM 2592 C CB . VAL B 1 129 ? -8.13810 17.85611 24.20066 1.000 38.46636 ? 129 VAL A CB 1 +ATOM 2593 C CG1 . VAL B 1 129 ? -9.20785 18.41330 23.27248 1.000 41.23425 ? 129 VAL A CG1 1 +ATOM 2594 C CG2 . VAL B 1 129 ? -7.54022 18.95788 25.06950 1.000 39.45327 ? 129 VAL A CG2 1 +ATOM 2595 N N . HIS B 1 130 ? -6.79897 15.31127 25.51627 1.000 32.28341 ? 130 HIS A N 1 +ATOM 2596 C CA . HIS B 1 130 ? -5.62619 14.87098 26.26539 1.000 33.35681 ? 130 HIS A CA 1 +ATOM 2597 C C . HIS B 1 130 ? -4.38134 15.23338 25.45941 1.000 32.26285 ? 130 HIS A C 1 +ATOM 2598 O O . HIS B 1 130 ? -3.96579 14.51447 24.54883 1.000 29.94494 ? 130 HIS A O 1 +ATOM 2599 C CB . HIS B 1 130 ? -5.66331 13.35522 26.60658 1.000 33.31734 ? 130 HIS A CB 1 +ATOM 2600 C CG . HIS B 1 130 ? -4.77567 12.99911 27.75684 1.000 37.50294 ? 130 HIS A CG 1 +ATOM 2601 N ND1 . HIS B 1 130 ? -5.07455 11.99487 28.65670 1.000 38.99256 ? 130 HIS A ND1 1 +ATOM 2602 C CD2 . HIS B 1 130 ? -3.59727 13.53120 28.16080 1.000 36.56508 ? 130 HIS A CD2 1 +ATOM 2603 C CE1 . HIS B 1 130 ? -4.11478 11.92088 29.56220 1.000 41.30769 ? 130 HIS A CE1 1 +ATOM 2604 N NE2 . HIS B 1 130 ? -3.20833 12.84425 29.28566 1.000 41.67932 ? 130 HIS A NE2 1 +ATOM 2605 N N . ILE B 1 131 ? -3.80097 16.39098 25.78087 1.000 33.34528 ? 131 ILE A N 1 +ATOM 2606 C CA . ILE B 1 131 ? -2.51340 16.76603 25.21702 1.000 30.54673 ? 131 ILE A CA 1 +ATOM 2607 C C . ILE B 1 131 ? -1.46059 15.77855 25.68354 1.000 34.90661 ? 131 ILE A C 1 +ATOM 2608 O O . ILE B 1 131 ? -1.41841 15.40347 26.86224 1.000 39.30101 ? 131 ILE A O 1 +ATOM 2609 C CB . ILE B 1 131 ? -2.14510 18.19280 25.65948 1.000 33.00366 ? 131 ILE A CB 1 +ATOM 2610 C CG1 . ILE B 1 131 ? -3.29077 19.15595 25.34347 1.000 45.55074 ? 131 ILE A CG1 1 +ATOM 2611 C CG2 . ILE B 1 131 ? -0.83283 18.61242 25.03361 1.000 34.12987 ? 131 ILE A CG2 1 +ATOM 2612 C CD1 . ILE B 1 131 ? -3.37554 19.56471 23.91695 1.000 51.23213 ? 131 ILE A CD1 1 +ATOM 2613 N N . ASN B 1 132 ? -0.60082 15.35909 24.75881 1.000 32.49920 ? 132 ASN A N 1 +ATOM 2614 C CA . ASN B 1 132 ? 0.50981 14.46611 25.06640 1.000 28.66812 ? 132 ASN A CA 1 +ATOM 2615 C C . ASN B 1 132 ? 1.23618 14.94124 26.32603 1.000 34.73461 ? 132 ASN A C 1 +ATOM 2616 O O . ASN B 1 132 ? 1.70903 16.09011 26.37145 1.000 33.15152 ? 132 ASN A O 1 +ATOM 2617 C CB . ASN B 1 132 ? 1.46302 14.42123 23.87580 1.000 29.69901 ? 132 ASN A CB 1 +ATOM 2618 C CG . ASN B 1 132 ? 2.48513 13.29140 23.95861 1.000 30.14404 ? 132 ASN A CG 1 +ATOM 2619 O OD1 . ASN B 1 132 ? 2.86638 12.85579 25.03461 1.000 30.73403 ? 132 ASN A OD1 1 +ATOM 2620 N ND2 . ASN B 1 132 ? 2.95439 12.84791 22.80361 1.000 29.11027 ? 132 ASN A ND2 1 +ATOM 2621 N N . PRO B 1 133 ? 1.32379 14.11602 27.36519 1.000 27.94509 ? 133 PRO A N 1 +ATOM 2622 C CA . PRO B 1 133 ? 2.02340 14.55826 28.58171 1.000 29.83591 ? 133 PRO A CA 1 +ATOM 2623 C C . PRO B 1 133 ? 3.47721 14.92491 28.33929 1.000 31.89131 ? 133 PRO A C 1 +ATOM 2624 O O . PRO B 1 133 ? 4.03695 15.70311 29.12069 1.000 32.92438 ? 133 PRO A O 1 +ATOM 2625 C CB . PRO B 1 133 ? 1.89479 13.35833 29.52546 1.000 39.16491 ? 133 PRO A CB 1 +ATOM 2626 C CG . PRO B 1 133 ? 1.50144 12.22475 28.65282 1.000 34.86714 ? 133 PRO A CG 1 +ATOM 2627 C CD . PRO B 1 133 ? 0.74826 12.75949 27.51478 1.000 28.94170 ? 133 PRO A CD 1 +ATOM 2628 N N . TYR B 1 134 ? 4.10874 14.39060 27.29139 1.000 34.34415 ? 134 TYR A N 1 +ATOM 2629 C CA . TYR B 1 134 ? 5.48593 14.76026 26.98306 1.000 35.99095 ? 134 TYR A CA 1 +ATOM 2630 C C . TYR B 1 134 ? 5.61426 16.16059 26.40930 1.000 33.11978 ? 134 TYR A C 1 +ATOM 2631 O O . TYR B 1 134 ? 6.73822 16.65600 26.29401 1.000 35.85161 ? 134 TYR A O 1 +ATOM 2632 C CB . TYR B 1 134 ? 6.10191 13.76926 26.00428 1.000 38.02904 ? 134 TYR A CB 1 +ATOM 2633 C CG . TYR B 1 134 ? 6.44876 12.48230 26.68284 1.000 36.73613 ? 134 TYR A CG 1 +ATOM 2634 C CD1 . TYR B 1 134 ? 7.58657 12.38296 27.47421 1.000 33.86226 ? 134 TYR A CD1 1 +ATOM 2635 C CD2 . TYR B 1 134 ? 5.61610 11.37781 26.58117 1.000 36.69741 ? 134 TYR A CD2 1 +ATOM 2636 C CE1 . TYR B 1 134 ? 7.89417 11.20286 28.12679 1.000 37.42152 ? 134 TYR A CE1 1 +ATOM 2637 C CE2 . TYR B 1 134 ? 5.91559 10.20840 27.21397 1.000 37.30820 ? 134 TYR A CE2 1 +ATOM 2638 C CZ . TYR B 1 134 ? 7.04857 10.11957 27.98596 1.000 41.28697 ? 134 TYR A CZ 1 +ATOM 2639 O OH . TYR B 1 134 ? 7.32621 8.94148 28.62220 1.000 39.55050 ? 134 TYR A OH 1 +ATOM 2640 N N . LEU B 1 135 ? 4.50997 16.79853 26.02518 1.000 30.24661 ? 135 LEU A N 1 +ATOM 2641 C CA . LEU B 1 135 ? 4.59049 18.17804 25.57160 1.000 29.48990 ? 135 LEU A CA 1 +ATOM 2642 C C . LEU B 1 135 ? 4.44928 19.16676 26.70876 1.000 32.23599 ? 135 LEU A C 1 +ATOM 2643 O O . LEU B 1 135 ? 4.79648 20.34670 26.53592 1.000 27.77875 ? 135 LEU A O 1 +ATOM 2644 C CB . LEU B 1 135 ? 3.51349 18.45194 24.52826 1.000 30.97764 ? 135 LEU A CB 1 +ATOM 2645 C CG . LEU B 1 135 ? 3.63463 17.57243 23.28123 1.000 33.41471 ? 135 LEU A CG 1 +ATOM 2646 C CD1 . LEU B 1 135 ? 2.54619 17.89604 22.29438 1.000 30.35181 ? 135 LEU A CD1 1 +ATOM 2647 C CD2 . LEU B 1 135 ? 5.01748 17.69251 22.63568 1.000 34.84576 ? 135 LEU A CD2 1 +ATOM 2648 N N . ILE B 1 136 ? 3.97319 18.71837 27.87369 1.000 30.51039 ? 136 ILE A N 1 +ATOM 2649 C CA A ILE B 1 136 ? 3.75787 19.63426 28.99533 0.400 30.99567 ? 136 ILE A CA 1 +ATOM 2650 C CA B ILE B 1 136 ? 3.75766 19.63595 28.99320 0.600 29.63618 ? 136 ILE A CA 1 +ATOM 2651 C C . ILE B 1 136 ? 5.03656 20.36300 29.38309 1.000 34.17356 ? 136 ILE A C 1 +ATOM 2652 O O . ILE B 1 136 ? 4.97857 21.57496 29.64576 1.000 32.45813 ? 136 ILE A O 1 +ATOM 2653 C CB A ILE B 1 136 ? 3.10183 18.89870 30.16723 0.400 35.27021 ? 136 ILE A CB 1 +ATOM 2654 C CB B ILE B 1 136 ? 3.09404 18.90423 30.16287 0.600 35.76482 ? 136 ILE A CB 1 +ATOM 2655 C CG1 A ILE B 1 136 ? 1.81670 18.20133 29.71012 0.400 35.17086 ? 136 ILE A CG1 1 +ATOM 2656 C CG1 B ILE B 1 136 ? 1.68477 18.45501 29.77649 0.600 34.51635 ? 136 ILE A CG1 1 +ATOM 2657 C CG2 A ILE B 1 136 ? 2.81131 19.86471 31.30634 0.400 36.06808 ? 136 ILE A CG2 1 +ATOM 2658 C CG2 B ILE B 1 136 ? 3.04780 19.79289 31.39408 0.600 35.48793 ? 136 ILE A CG2 1 +ATOM 2659 C CD1 A ILE B 1 136 ? 0.74869 19.14878 29.21986 0.400 34.89951 ? 136 ILE A CD1 1 +ATOM 2660 C CD1 B ILE B 1 136 ? 1.00023 17.66199 30.85870 0.600 36.62681 ? 136 ILE A CD1 1 +ATOM 2661 N N . PRO B 1 137 ? 6.21871 19.72570 29.42824 1.000 32.22719 ? 137 PRO A N 1 +ATOM 2662 C CA . PRO B 1 137 ? 7.43035 20.48849 29.78024 1.000 31.93185 ? 137 PRO A CA 1 +ATOM 2663 C C . PRO B 1 137 ? 7.77427 21.59753 28.80126 1.000 31.06186 ? 137 PRO A C 1 +ATOM 2664 O O . PRO B 1 137 ? 8.64693 22.41280 29.12057 1.000 32.41760 ? 137 PRO A O 1 +ATOM 2665 C CB . PRO B 1 137 ? 8.53431 19.42258 29.80544 1.000 38.60070 ? 137 PRO A CB 1 +ATOM 2666 C CG . PRO B 1 137 ? 7.81668 18.15029 30.01577 1.000 37.03029 ? 137 PRO A CG 1 +ATOM 2667 C CD . PRO B 1 137 ? 6.53124 18.28840 29.29256 1.000 31.68005 ? 137 PRO A CD 1 +ATOM 2668 N N . PHE B 1 138 ? 7.14336 21.65181 27.63088 1.000 26.28342 ? 138 PHE A N 1 +ATOM 2669 C CA . PHE B 1 138 ? 7.37405 22.78432 26.74475 1.000 31.17400 ? 138 PHE A CA 1 +ATOM 2670 C C . PHE B 1 138 ? 6.54657 24.00175 27.11298 1.000 33.34154 ? 138 PHE A C 1 +ATOM 2671 O O . PHE B 1 138 ? 6.71978 25.05877 26.49603 1.000 32.41783 ? 138 PHE A O 1 +ATOM 2672 C CB . PHE B 1 138 ? 7.10525 22.38233 25.29761 1.000 27.92044 ? 138 PHE A CB 1 +ATOM 2673 C CG . PHE B 1 138 ? 8.07622 21.37573 24.78404 1.000 30.28749 ? 138 PHE A CG 1 +ATOM 2674 C CD1 . PHE B 1 138 ? 9.29774 21.77078 24.27642 1.000 35.22263 ? 138 PHE A CD1 1 +ATOM 2675 C CD2 . PHE B 1 138 ? 7.78502 20.02224 24.84684 1.000 32.97808 ? 138 PHE A CD2 1 +ATOM 2676 C CE1 . PHE B 1 138 ? 10.20750 20.83955 23.81615 1.000 33.91395 ? 138 PHE A CE1 1 +ATOM 2677 C CE2 . PHE B 1 138 ? 8.68771 19.08683 24.39084 1.000 35.89638 ? 138 PHE A CE2 1 +ATOM 2678 C CZ . PHE B 1 138 ? 9.89719 19.48949 23.87498 1.000 36.17800 ? 138 PHE A CZ 1 +ATOM 2679 N N . PHE B 1 139 ? 5.67737 23.89814 28.11274 1.000 28.04544 ? 139 PHE A N 1 +ATOM 2680 C CA . PHE B 1 139 ? 4.78937 24.99786 28.45399 1.000 32.48899 ? 139 PHE A CA 1 +ATOM 2681 C C . PHE B 1 139 ? 4.83451 25.41310 29.91290 1.000 33.50189 ? 139 PHE A C 1 +ATOM 2682 O O . PHE B 1 139 ? 4.33985 26.49974 30.23395 1.000 33.91057 ? 139 PHE A O 1 +ATOM 2683 C CB . PHE B 1 139 ? 3.35262 24.63210 28.06851 1.000 30.63443 ? 139 PHE A CB 1 +ATOM 2684 C CG . PHE B 1 139 ? 3.19342 24.35242 26.60368 1.000 30.91926 ? 139 PHE A CG 1 +ATOM 2685 C CD1 . PHE B 1 139 ? 3.46375 25.33891 25.66600 1.000 36.29171 ? 139 PHE A CD1 1 +ATOM 2686 C CD2 . PHE B 1 139 ? 2.78420 23.11434 26.16540 1.000 34.33516 ? 139 PHE A CD2 1 +ATOM 2687 C CE1 . PHE B 1 139 ? 3.32311 25.10209 24.30916 1.000 30.85311 ? 139 PHE A CE1 1 +ATOM 2688 C CE2 . PHE B 1 139 ? 2.64035 22.85911 24.81235 1.000 33.43414 ? 139 PHE A CE2 1 +ATOM 2689 C CZ . PHE B 1 139 ? 2.90497 23.84026 23.88530 1.000 38.35322 ? 139 PHE A CZ 1 +ATOM 2690 N N . ILE B 1 140 ? 5.40658 24.59799 30.80283 1.000 29.95032 ? 140 ILE A N 1 +ATOM 2691 C CA . ILE B 1 140 ? 5.50336 24.93141 32.21792 1.000 34.69431 ? 140 ILE A CA 1 +ATOM 2692 C C . ILE B 1 140 ? 6.92554 24.69683 32.69776 1.000 37.66800 ? 140 ILE A C 1 +ATOM 2693 O O . ILE B 1 140 ? 7.69641 23.94610 32.09764 1.000 35.82597 ? 140 ILE A O 1 +ATOM 2694 C CB . ILE B 1 140 ? 4.53297 24.10774 33.09001 1.000 42.93611 ? 140 ILE A CB 1 +ATOM 2695 C CG1 . ILE B 1 140 ? 4.78568 22.61895 32.86628 1.000 47.04743 ? 140 ILE A CG1 1 +ATOM 2696 C CG2 . ILE B 1 140 ? 3.09423 24.47361 32.79205 1.000 50.97919 ? 140 ILE A CG2 1 +ATOM 2697 C CD1 . ILE B 1 140 ? 4.38353 21.75529 34.02914 1.000 50.77437 ? 140 ILE A CD1 1 +ATOM 2698 N N . GLY B 1 141 ? 7.24365 25.30809 33.83599 1.000 36.97178 ? 141 GLY A N 1 +ATOM 2699 C CA . GLY B 1 141 ? 8.55540 25.13162 34.41618 1.000 39.89703 ? 141 GLY A CA 1 +ATOM 2700 C C . GLY B 1 141 ? 9.66091 25.69167 33.55984 1.000 41.48335 ? 141 GLY A C 1 +ATOM 2701 O O . GLY B 1 141 ? 10.78932 25.19083 33.60349 1.000 39.62236 ? 141 GLY A O 1 +ATOM 2702 N N . LEU B 1 142 ? 9.36452 26.71283 32.76146 1.000 36.09743 ? 142 LEU A N 1 +ATOM 2703 C CA . LEU B 1 142 ? 10.36689 27.30661 31.89511 1.000 31.97023 ? 142 LEU A CA 1 +ATOM 2704 C C . LEU B 1 142 ? 11.08805 28.40384 32.66581 1.000 36.40423 ? 142 LEU A C 1 +ATOM 2705 O O . LEU B 1 142 ? 10.44741 29.28228 33.25093 1.000 40.54914 ? 142 LEU A O 1 +ATOM 2706 C CB . LEU B 1 142 ? 9.72699 27.86256 30.62541 1.000 30.85832 ? 142 LEU A CB 1 +ATOM 2707 C CG . LEU B 1 142 ? 8.92246 26.86006 29.79164 1.000 30.74730 ? 142 LEU A CG 1 +ATOM 2708 C CD1 . LEU B 1 142 ? 8.02339 27.56201 28.77933 1.000 34.23015 ? 142 LEU A CD1 1 +ATOM 2709 C CD2 . LEU B 1 142 ? 9.86354 25.88825 29.09272 1.000 30.99971 ? 142 LEU A CD2 1 +ATOM 2710 N N . GLN B 1 143 ? 12.41861 28.32661 32.69413 1.000 35.66670 ? 143 GLN A N 1 +ATOM 2711 C CA . GLN B 1 143 ? 13.22890 29.32088 33.38208 1.000 41.09094 ? 143 GLN A CA 1 +ATOM 2712 C C . GLN B 1 143 ? 14.00769 30.23267 32.44533 1.000 42.56835 ? 143 GLN A C 1 +ATOM 2713 O O . GLN B 1 143 ? 14.45180 31.29992 32.88070 1.000 43.94445 ? 143 GLN A O 1 +ATOM 2714 C CB . GLN B 1 143 ? 14.20385 28.63075 34.34204 1.000 42.72385 ? 143 GLN A CB 1 +ATOM 2715 C CG . GLN B 1 143 ? 13.50299 27.81323 35.40335 1.000 51.34564 ? 143 GLN A CG 1 +ATOM 2716 C CD . GLN B 1 143 ? 14.45205 26.90956 36.15730 1.000 66.62657 ? 143 GLN A CD 1 +ATOM 2717 O OE1 . GLN B 1 143 ? 15.47258 26.47291 35.62044 1.000 74.29764 ? 143 GLN A OE1 1 +ATOM 2718 N NE2 . GLN B 1 143 ? 14.11981 26.61811 37.40934 1.000 69.71279 ? 143 GLN A NE2 1 +ATOM 2719 N N . ASN B 1 144 ? 14.18518 29.84245 31.18819 1.000 37.23752 ? 144 ASN A N 1 +ATOM 2720 C CA . ASN B 1 144 ? 14.84731 30.66073 30.17720 1.000 36.83704 ? 144 ASN A CA 1 +ATOM 2721 C C . ASN B 1 144 ? 14.57559 30.01538 28.82440 1.000 36.27930 ? 144 ASN A C 1 +ATOM 2722 O O . ASN B 1 144 ? 13.92970 28.96381 28.73739 1.000 36.92593 ? 144 ASN A O 1 +ATOM 2723 C CB . ASN B 1 144 ? 16.34734 30.80044 30.43982 1.000 50.34808 ? 144 ASN A CB 1 +ATOM 2724 C CG . ASN B 1 144 ? 17.04206 29.46323 30.53997 1.000 53.30925 ? 144 ASN A CG 1 +ATOM 2725 O OD1 . ASN B 1 144 ? 16.99076 28.65375 29.61396 1.000 41.77899 ? 144 ASN A OD1 1 +ATOM 2726 N ND2 . ASN B 1 144 ? 17.69248 29.21849 31.67090 1.000 59.04822 ? 144 ASN A ND2 1 +ATOM 2727 N N . ARG B 1 145 ? 15.08566 30.64789 27.76796 1.000 35.43628 ? 145 ARG A N 1 +ATOM 2728 C CA . ARG B 1 145 ? 14.85693 30.19145 26.39605 1.000 29.66954 ? 145 ARG A CA 1 +ATOM 2729 C C . ARG B 1 145 ? 13.37001 29.93058 26.15196 1.000 32.66506 ? 145 ARG A C 1 +ATOM 2730 O O . ARG B 1 145 ? 12.95628 28.84343 25.72036 1.000 32.25118 ? 145 ARG A O 1 +ATOM 2731 C CB . ARG B 1 145 ? 15.69411 28.94993 26.08283 1.000 34.02266 ? 145 ARG A CB 1 +ATOM 2732 C CG . ARG B 1 145 ? 17.20091 29.18824 26.06839 1.000 42.05042 ? 145 ARG A CG 1 +ATOM 2733 C CD . ARG B 1 145 ? 17.94572 27.86330 26.17039 1.000 54.32427 ? 145 ARG A CD 1 +ATOM 2734 N NE . ARG B 1 145 ? 19.08680 27.77575 25.26027 1.000 70.10451 ? 145 ARG A NE 1 +ATOM 2735 C CZ . ARG B 1 145 ? 18.99545 27.54460 23.95173 1.000 79.62868 ? 145 ARG A CZ 1 +ATOM 2736 N NH1 . ARG B 1 145 ? 20.09695 27.46893 23.21333 1.000 81.72848 ? 145 ARG A NH1 1 +ATOM 2737 N NH2 . ARG B 1 145 ? 17.80882 27.39141 23.37643 1.000 79.38482 ? 145 ARG A NH2 1 +ATOM 2738 N N . PHE B 1 146 ? 12.55487 30.94209 26.45187 1.000 33.34211 ? 146 PHE A N 1 +ATOM 2739 C CA . PHE B 1 146 ? 11.11779 30.83460 26.27349 1.000 30.55726 ? 146 PHE A CA 1 +ATOM 2740 C C . PHE B 1 146 ? 10.58619 32.06001 25.54066 1.000 32.09888 ? 146 PHE A C 1 +ATOM 2741 O O . PHE B 1 146 ? 11.17492 33.14741 25.58290 1.000 31.87112 ? 146 PHE A O 1 +ATOM 2742 C CB . PHE B 1 146 ? 10.38441 30.62474 27.63066 1.000 30.44593 ? 146 PHE A CB 1 +ATOM 2743 C CG . PHE B 1 146 ? 10.44725 31.81140 28.55352 1.000 32.91918 ? 146 PHE A CG 1 +ATOM 2744 C CD1 . PHE B 1 146 ? 9.59011 32.88630 28.38423 1.000 33.57078 ? 146 PHE A CD1 1 +ATOM 2745 C CD2 . PHE B 1 146 ? 11.36179 31.83871 29.59427 1.000 38.08209 ? 146 PHE A CD2 1 +ATOM 2746 C CE1 . PHE B 1 146 ? 9.64881 33.98493 29.22163 1.000 38.86595 ? 146 PHE A CE1 1 +ATOM 2747 C CE2 . PHE B 1 146 ? 11.42615 32.94020 30.44418 1.000 43.43196 ? 146 PHE A CE2 1 +ATOM 2748 C CZ . PHE B 1 146 ? 10.56734 34.00208 30.25901 1.000 40.47381 ? 146 PHE A CZ 1 +ATOM 2749 N N . THR B 1 147 ? 9.47016 31.84342 24.85387 1.000 30.02197 ? 147 THR A N 1 +ATOM 2750 C CA . THR B 1 147 ? 8.76770 32.83114 24.04478 1.000 30.72458 ? 147 THR A CA 1 +ATOM 2751 C C . THR B 1 147 ? 7.49674 33.24662 24.76820 1.000 29.25357 ? 147 THR A C 1 +ATOM 2752 O O . THR B 1 147 ? 6.77053 32.39166 25.29996 1.000 32.19482 ? 147 THR A O 1 +ATOM 2753 C CB . THR B 1 147 ? 8.42167 32.22641 22.66938 1.000 24.59801 ? 147 THR A CB 1 +ATOM 2754 O OG1 . THR B 1 147 ? 9.62229 31.87070 21.97038 1.000 28.41645 ? 147 THR A OG1 1 +ATOM 2755 C CG2 . THR B 1 147 ? 7.59034 33.18172 21.84369 1.000 25.85561 ? 147 THR A CG2 1 +ATOM 2756 N N . GLN B 1 148 ? 7.22163 34.55234 24.80293 1.000 28.39411 ? 148 GLN A N 1 +ATOM 2757 C CA . GLN B 1 148 ? 5.99442 35.01683 25.42463 1.000 29.44738 ? 148 GLN A CA 1 +ATOM 2758 C C . GLN B 1 148 ? 5.31961 36.08726 24.58509 1.000 26.90014 ? 148 GLN A C 1 +ATOM 2759 O O . GLN B 1 148 ? 5.98009 36.92543 23.95317 1.000 28.48718 ? 148 GLN A O 1 +ATOM 2760 C CB . GLN B 1 148 ? 6.24625 35.54646 26.84100 1.000 35.12597 ? 148 GLN A CB 1 +ATOM 2761 C CG . GLN B 1 148 ? 7.19877 36.72483 26.92942 1.000 34.24426 ? 148 GLN A CG 1 +ATOM 2762 C CD . GLN B 1 148 ? 7.41300 37.15053 28.37412 1.000 43.11054 ? 148 GLN A CD 1 +ATOM 2763 O OE1 . GLN B 1 148 ? 6.53695 36.96982 29.21319 1.000 42.44802 ? 148 GLN A OE1 1 +ATOM 2764 N NE2 . GLN B 1 148 ? 8.58165 37.69660 28.66884 1.000 45.07853 ? 148 GLN A NE2 1 +ATOM 2765 N N . PHE B 1 149 ? 3.99264 36.04858 24.59394 1.000 28.38674 ? 149 PHE A N 1 +ATOM 2766 C CA . PHE B 1 149 ? 3.18039 37.05312 23.92032 1.000 26.68380 ? 149 PHE A CA 1 +ATOM 2767 C C . PHE B 1 149 ? 1.78730 37.01720 24.53241 1.000 27.50283 ? 149 PHE A C 1 +ATOM 2768 O O . PHE B 1 149 ? 1.39303 36.03505 25.16964 1.000 27.85616 ? 149 PHE A O 1 +ATOM 2769 C CB . PHE B 1 149 ? 3.13213 36.80683 22.40372 1.000 24.37251 ? 149 PHE A CB 1 +ATOM 2770 C CG . PHE B 1 149 ? 2.77517 35.39801 22.03153 1.000 25.82052 ? 149 PHE A CG 1 +ATOM 2771 C CD1 . PHE B 1 149 ? 3.74697 34.41279 21.96363 1.000 26.75532 ? 149 PHE A CD1 1 +ATOM 2772 C CD2 . PHE B 1 149 ? 1.45172 35.05358 21.77026 1.000 25.79358 ? 149 PHE A CD2 1 +ATOM 2773 C CE1 . PHE B 1 149 ? 3.39051 33.10650 21.63877 1.000 29.59394 ? 149 PHE A CE1 1 +ATOM 2774 C CE2 . PHE B 1 149 ? 1.10455 33.77386 21.43785 1.000 27.68647 ? 149 PHE A CE2 1 +ATOM 2775 C CZ . PHE B 1 149 ? 2.06729 32.80455 21.36987 1.000 28.51601 ? 149 PHE A CZ 1 +ATOM 2776 N N . ARG B 1 150 ? 1.05026 38.11566 24.37252 1.000 29.85048 ? 150 ARG A N 1 +ATOM 2777 C CA . ARG B 1 150 ? -0.32602 38.15437 24.84024 1.000 28.03513 ? 150 ARG A CA 1 +ATOM 2778 C C . ARG B 1 150 ? -1.25479 37.58672 23.77605 1.000 26.04809 ? 150 ARG A C 1 +ATOM 2779 O O . ARG B 1 150 ? -1.03267 37.78698 22.57779 1.000 28.70883 ? 150 ARG A O 1 +ATOM 2780 C CB . ARG B 1 150 ? -0.72918 39.58793 25.17644 1.000 29.90178 ? 150 ARG A CB 1 +ATOM 2781 C CG . ARG B 1 150 ? 0.14764 40.21354 26.24484 1.000 39.36435 ? 150 ARG A CG 1 +ATOM 2782 C CD . ARG B 1 150 ? -0.10906 39.58342 27.60458 1.000 44.44923 ? 150 ARG A CD 1 +ATOM 2783 N NE . ARG B 1 150 ? 0.69074 40.20862 28.65704 1.000 56.00917 ? 150 ARG A NE 1 +ATOM 2784 C CZ . ARG B 1 150 ? 0.58037 39.91563 29.94782 1.000 60.87405 ? 150 ARG A CZ 1 +ATOM 2785 N NH1 . ARG B 1 150 ? -0.30372 39.01101 30.34912 1.000 57.46044 ? 150 ARG A NH1 1 +ATOM 2786 N NH2 . ARG B 1 150 ? 1.34911 40.53021 30.83723 1.000 69.12077 ? 150 ARG A NH2 1 +ATOM 2787 N N . LEU B 1 151 ? -2.30643 36.89152 24.22109 1.000 28.16830 ? 151 LEU A N 1 +ATOM 2788 C CA . LEU B 1 151 ? -3.27742 36.33506 23.28053 1.000 29.31911 ? 151 LEU A CA 1 +ATOM 2789 C C . LEU B 1 151 ? -3.86876 37.42685 22.40118 1.000 32.37382 ? 151 LEU A C 1 +ATOM 2790 O O . LEU B 1 151 ? -4.09516 37.21840 21.20535 1.000 28.54263 ? 151 LEU A O 1 +ATOM 2791 C CB . LEU B 1 151 ? -4.37616 35.58905 24.04582 1.000 29.49786 ? 151 LEU A CB 1 +ATOM 2792 C CG . LEU B 1 151 ? -5.48532 34.93301 23.22090 1.000 33.49513 ? 151 LEU A CG 1 +ATOM 2793 C CD1 . LEU B 1 151 ? -4.90475 34.01407 22.15980 1.000 32.59668 ? 151 LEU A CD1 1 +ATOM 2794 C CD2 . LEU B 1 151 ? -6.41556 34.15512 24.15504 1.000 34.35102 ? 151 LEU A CD2 1 +ATOM 2795 N N . SER B 1 152 ? -4.07874 38.61325 22.96999 1.000 31.70992 ? 152 SER A N 1 +ATOM 2796 C CA . SER B 1 152 ? -4.58458 39.74892 22.20715 1.000 34.12611 ? 152 SER A CA 1 +ATOM 2797 C C . SER B 1 152 ? -3.73372 40.06506 20.97885 1.000 38.68163 ? 152 SER A C 1 +ATOM 2798 O O . SER B 1 152 ? -4.25141 40.61594 19.99676 1.000 37.26978 ? 152 SER A O 1 +ATOM 2799 C CB . SER B 1 152 ? -4.64119 40.97040 23.12181 1.000 31.07610 ? 152 SER A CB 1 +ATOM 2800 O OG . SER B 1 152 ? -3.33404 41.32979 23.54144 1.000 36.51475 ? 152 SER A OG 1 +ATOM 2801 N N . GLU B 1 153 ? -2.42971 39.74852 21.01479 1.000 32.13755 ? 153 GLU A N 1 +ATOM 2802 C CA . GLU B 1 153 ? -1.55515 40.09072 19.89145 1.000 26.52268 ? 153 GLU A CA 1 +ATOM 2803 C C . GLU B 1 153 ? -1.88777 39.27062 18.65837 1.000 29.05777 ? 153 GLU A C 1 +ATOM 2804 O O . GLU B 1 153 ? -1.74290 39.74032 17.52582 1.000 31.07483 ? 153 GLU A O 1 +ATOM 2805 C CB . GLU B 1 153 ? -0.08157 39.86609 20.25342 1.000 28.54833 ? 153 GLU A CB 1 +ATOM 2806 C CG . GLU B 1 153 ? 0.40652 40.67865 21.46946 1.000 30.43827 ? 153 GLU A CG 1 +ATOM 2807 C CD . GLU B 1 153 ? 1.89529 40.51597 21.71721 1.000 28.34506 ? 153 GLU A CD 1 +ATOM 2808 O OE1 . GLU B 1 153 ? 2.30121 40.18513 22.85539 1.000 32.11621 ? 153 GLU A OE1 1 +ATOM 2809 O OE2 . GLU B 1 153 ? 2.67392 40.73938 20.76779 1.000 32.64517 ? 153 GLU A OE2 1 +ATOM 2810 N N . THR B 1 154 ? -2.27880 38.02541 18.85150 1.000 31.41525 ? 154 THR A N 1 +ATOM 2811 C CA . THR B 1 154 ? -2.42531 37.12426 17.73066 1.000 30.08693 ? 154 THR A CA 1 +ATOM 2812 C C . THR B 1 154 ? -3.86787 36.79658 17.39905 1.000 35.57254 ? 154 THR A C 1 +ATOM 2813 O O . THR B 1 154 ? -4.11175 36.09346 16.40871 1.000 33.29933 ? 154 THR A O 1 +ATOM 2814 C CB . THR B 1 154 ? -1.68363 35.81548 18.02774 1.000 33.95169 ? 154 THR A CB 1 +ATOM 2815 O OG1 . THR B 1 154 ? -2.17869 35.28692 19.26720 1.000 38.19392 ? 154 THR A OG1 1 +ATOM 2816 C CG2 . THR B 1 154 ? -0.19033 36.06419 18.14404 1.000 37.49953 ? 154 THR A CG2 1 +ATOM 2817 N N . LYS B 1 155 ? -4.82545 37.26117 18.19950 1.000 34.14036 ? 155 LYS A N 1 +ATOM 2818 C CA . LYS B 1 155 ? -6.17961 36.74958 18.06173 1.000 34.78210 ? 155 LYS A CA 1 +ATOM 2819 C C . LYS B 1 155 ? -6.87684 37.23069 16.79588 1.000 37.03398 ? 155 LYS A C 1 +ATOM 2820 O O . LYS B 1 155 ? -7.95005 36.71414 16.48114 1.000 36.60337 ? 155 LYS A O 1 +ATOM 2821 C CB . LYS B 1 155 ? -7.01547 37.10324 19.29977 1.000 43.99338 ? 155 LYS A CB 1 +ATOM 2822 C CG . LYS B 1 155 ? -7.20772 38.58215 19.54064 1.000 40.64473 ? 155 LYS A CG 1 +ATOM 2823 C CD . LYS B 1 155 ? -8.45317 38.82439 20.39468 1.000 51.99999 ? 155 LYS A CD 1 +ATOM 2824 C CE . LYS B 1 155 ? -8.37367 38.06062 21.70093 1.000 55.83838 ? 155 LYS A CE 1 +ATOM 2825 N NZ . LYS B 1 155 ? -9.52026 38.34405 22.61513 1.000 58.62237 ? 155 LYS A NZ 1 +ATOM 2826 N N . GLU B 1 156 ? -6.29085 38.16115 16.03618 1.000 32.18837 ? 156 GLU A N 1 +ATOM 2827 C CA . GLU B 1 156 ? -6.89263 38.58694 14.77905 1.000 34.85564 ? 156 GLU A CA 1 +ATOM 2828 C C . GLU B 1 156 ? -6.17922 38.05341 13.54002 1.000 32.66373 ? 156 GLU A C 1 +ATOM 2829 O O . GLU B 1 156 ? -6.63796 38.31426 12.42040 1.000 32.62332 ? 156 GLU A O 1 +ATOM 2830 C CB . GLU B 1 156 ? -6.95796 40.11827 14.70498 1.000 46.65311 ? 156 GLU A CB 1 +ATOM 2831 C CG . GLU B 1 156 ? -7.55883 40.77057 15.93829 1.000 57.27742 ? 156 GLU A CG 1 +ATOM 2832 C CD . GLU B 1 156 ? -9.07196 40.67019 15.98159 1.000 71.28672 ? 156 GLU A CD 1 +ATOM 2833 O OE1 . GLU B 1 156 ? -9.66336 41.08870 16.99952 1.000 78.29955 ? 156 GLU A OE1 1 +ATOM 2834 O OE2 . GLU B 1 156 ? -9.67140 40.17608 15.00220 1.000 75.16902 ? 156 GLU A OE2 1 +ATOM 2835 N N . ILE B 1 157 ? -5.08376 37.30673 13.69136 1.000 34.03117 ? 157 ILE A N 1 +ATOM 2836 C CA . ILE B 1 157 ? -4.39783 36.76923 12.52405 1.000 29.62704 ? 157 ILE A CA 1 +ATOM 2837 C C . ILE B 1 157 ? -5.23721 35.65153 11.91207 1.000 31.90127 ? 157 ILE A C 1 +ATOM 2838 O O . ILE B 1 157 ? -5.80524 34.81106 12.62081 1.000 32.53787 ? 157 ILE A O 1 +ATOM 2839 C CB . ILE B 1 157 ? -2.99465 36.27593 12.91571 1.000 30.37309 ? 157 ILE A CB 1 +ATOM 2840 C CG1 . ILE B 1 157 ? -2.22060 37.38413 13.63366 1.000 30.55482 ? 157 ILE A CG1 1 +ATOM 2841 C CG2 . ILE B 1 157 ? -2.21443 35.76328 11.68548 1.000 27.37155 ? 157 ILE A CG2 1 +ATOM 2842 C CD1 . ILE B 1 157 ? -0.91841 36.88061 14.30144 1.000 27.10671 ? 157 ILE A CD1 1 +ATOM 2843 N N . THR B 1 158 ? -5.33062 35.63474 10.58092 1.000 29.17008 ? 158 THR A N 1 +ATOM 2844 C CA . THR B 1 158 ? -6.12022 34.61130 9.90743 1.000 28.47922 ? 158 THR A CA 1 +ATOM 2845 C C . THR B 1 158 ? -5.25529 33.51277 9.31262 1.000 33.82639 ? 158 THR A C 1 +ATOM 2846 O O . THR B 1 158 ? -5.75046 32.40513 9.07698 1.000 41.80030 ? 158 THR A O 1 +ATOM 2847 C CB . THR B 1 158 ? -6.96739 35.22546 8.78262 1.000 36.07831 ? 158 THR A CB 1 +ATOM 2848 O OG1 . THR B 1 158 ? -6.09339 35.75731 7.77665 1.000 41.42525 ? 158 THR A OG1 1 +ATOM 2849 C CG2 . THR B 1 158 ? -7.82662 36.36174 9.30834 1.000 42.46861 ? 158 THR A CG2 1 +ATOM 2850 N N . ASN B 1 159 ? -3.97842 33.78543 9.09609 1.000 31.86505 ? 159 ASN A N 1 +ATOM 2851 C CA . ASN B 1 159 ? -3.09463 32.88871 8.37130 1.000 33.28519 ? 159 ASN A CA 1 +ATOM 2852 C C . ASN B 1 159 ? -2.18210 32.17619 9.35694 1.000 27.84862 ? 159 ASN A C 1 +ATOM 2853 O O . ASN B 1 159 ? -1.42375 32.85119 10.07044 1.000 28.84037 ? 159 ASN A O 1 +ATOM 2854 C CB . ASN B 1 159 ? -2.28244 33.69763 7.36312 1.000 36.10149 ? 159 ASN A CB 1 +ATOM 2855 C CG . ASN B 1 159 ? -1.40875 32.83458 6.48310 1.000 41.90312 ? 159 ASN A CG 1 +ATOM 2856 O OD1 . ASN B 1 159 ? -0.57828 32.05570 6.97107 1.000 38.99469 ? 159 ASN A OD1 1 +ATOM 2857 N ND2 . ASN B 1 159 ? -1.58050 32.97008 5.17665 1.000 42.58811 ? 159 ASN A ND2 1 +ATOM 2858 N N . PRO B 1 160 ? -2.19620 30.84008 9.43254 1.000 31.85257 ? 160 PRO A N 1 +ATOM 2859 C CA . PRO B 1 160 ? -1.37340 30.16546 10.44993 1.000 30.11413 ? 160 PRO A CA 1 +ATOM 2860 C C . PRO B 1 160 ? 0.11619 30.34639 10.25336 1.000 31.56363 ? 160 PRO A C 1 +ATOM 2861 O O . PRO B 1 160 ? 0.87098 30.29184 11.23614 1.000 27.82809 ? 160 PRO A O 1 +ATOM 2862 C CB . PRO B 1 160 ? -1.77387 28.68794 10.30763 1.000 29.97986 ? 160 PRO A CB 1 +ATOM 2863 C CG . PRO B 1 160 ? -2.26779 28.56186 8.88498 1.000 29.45286 ? 160 PRO A CG 1 +ATOM 2864 C CD . PRO B 1 160 ? -2.92101 29.89081 8.56599 1.000 29.47764 ? 160 PRO A CD 1 +ATOM 2865 N N . TYR B 1 161 ? 0.58003 30.52886 9.01335 1.000 28.28045 ? 161 TYR A N 1 +ATOM 2866 C CA . TYR B 1 161 ? 2.00294 30.77131 8.81433 1.000 29.47781 ? 161 TYR A CA 1 +ATOM 2867 C C . TYR B 1 161 ? 2.39705 32.14156 9.33061 1.000 22.56545 ? 161 TYR A C 1 +ATOM 2868 O O . TYR B 1 161 ? 3.51414 32.31298 9.82340 1.000 26.56291 ? 161 TYR A O 1 +ATOM 2869 C CB . TYR B 1 161 ? 2.36440 30.61055 7.33840 1.000 29.08671 ? 161 TYR A CB 1 +ATOM 2870 C CG . TYR B 1 161 ? 1.93343 29.27213 6.80557 1.000 31.90562 ? 161 TYR A CG 1 +ATOM 2871 C CD1 . TYR B 1 161 ? 2.39667 28.10311 7.39027 1.000 32.09267 ? 161 TYR A CD1 1 +ATOM 2872 C CD2 . TYR B 1 161 ? 1.02756 29.16684 5.76017 1.000 38.46133 ? 161 TYR A CD2 1 +ATOM 2873 C CE1 . TYR B 1 161 ? 1.99974 26.86270 6.92616 1.000 37.05487 ? 161 TYR A CE1 1 +ATOM 2874 C CE2 . TYR B 1 161 ? 0.61502 27.93084 5.28829 1.000 40.07880 ? 161 TYR A CE2 1 +ATOM 2875 C CZ . TYR B 1 161 ? 1.11059 26.78220 5.87155 1.000 41.18408 ? 161 TYR A CZ 1 +ATOM 2876 O OH . TYR B 1 161 ? 0.70782 25.54155 5.41888 1.000 40.10702 ? 161 TYR A OH 1 +ATOM 2877 N N . ALA B 1 162 ? 1.50141 33.13141 9.20966 1.000 28.22937 ? 162 ALA A N 1 +ATOM 2878 C CA . ALA B 1 162 ? 1.74244 34.42761 9.82692 1.000 27.72971 ? 162 ALA A CA 1 +ATOM 2879 C C . ALA B 1 162 ? 1.78421 34.31607 11.34166 1.000 28.29824 ? 162 ALA A C 1 +ATOM 2880 O O . ALA B 1 162 ? 2.53286 35.05274 11.99011 1.000 26.71255 ? 162 ALA A O 1 +ATOM 2881 C CB . ALA B 1 162 ? 0.67063 35.43314 9.39174 1.000 26.39726 ? 162 ALA A CB 1 +ATOM 2882 N N . MET B 1 163 ? 1.01158 33.39122 11.92286 1.000 27.49247 ? 163 MET A N 1 +ATOM 2883 C CA . MET B 1 163 ? 1.08628 33.19286 13.36829 1.000 27.48057 ? 163 MET A CA 1 +ATOM 2884 C C . MET B 1 163 ? 2.43494 32.59652 13.76156 1.000 29.50469 ? 163 MET A C 1 +ATOM 2885 O O . MET B 1 163 ? 3.06102 33.05157 14.73107 1.000 25.97536 ? 163 MET A O 1 +ATOM 2886 C CB . MET B 1 163 ? -0.05642 32.29074 13.84624 1.000 26.33368 ? 163 MET A CB 1 +ATOM 2887 C CG . MET B 1 163 ? -1.44924 32.87364 13.70066 1.000 27.23656 ? 163 MET A CG 1 +ATOM 2888 S SD . MET B 1 163 ? -2.70168 31.59315 13.97115 1.000 32.56287 ? 163 MET A SD 1 +ATOM 2889 C CE . MET B 1 163 ? -3.22291 31.98149 15.63789 1.000 33.22722 ? 163 MET A CE 1 +ATOM 2890 N N . ARG B 1 164 ? 2.90233 31.58137 13.01343 1.000 28.85856 ? 164 ARG A N 1 +ATOM 2891 C CA . ARG B 1 164 ? 4.24222 31.03060 13.23514 1.000 26.44254 ? 164 ARG A CA 1 +ATOM 2892 C C . ARG B 1 164 ? 5.30350 32.11802 13.17153 1.000 28.36451 ? 164 ARG A C 1 +ATOM 2893 O O . ARG B 1 164 ? 6.19847 32.18702 14.02266 1.000 28.24579 ? 164 ARG A O 1 +ATOM 2894 C CB . ARG B 1 164 ? 4.57579 29.94749 12.19995 1.000 28.98075 ? 164 ARG A CB 1 +ATOM 2895 C CG . ARG B 1 164 ? 3.76357 28.68752 12.28415 1.000 32.05129 ? 164 ARG A CG 1 +ATOM 2896 C CD . ARG B 1 164 ? 3.95448 27.94162 13.61446 1.000 29.48088 ? 164 ARG A CD 1 +ATOM 2897 N NE . ARG B 1 164 ? 5.34816 27.73546 14.01559 1.000 25.44938 ? 164 ARG A NE 1 +ATOM 2898 C CZ . ARG B 1 164 ? 6.07442 26.66076 13.70847 1.000 27.31212 ? 164 ARG A CZ 1 +ATOM 2899 N NH1 . ARG B 1 164 ? 7.31586 26.55024 14.14776 1.000 29.36872 ? 164 ARG A NH1 1 +ATOM 2900 N NH2 . ARG B 1 164 ? 5.56081 25.69242 12.95154 1.000 25.64901 ? 164 ARG A NH2 1 +ATOM 2901 N N . LEU B 1 165 ? 5.22399 32.98368 12.15238 1.000 27.53508 ? 165 LEU A N 1 +ATOM 2902 C CA . LEU B 1 165 ? 6.20539 34.05528 12.03537 1.000 25.51058 ? 165 LEU A CA 1 +ATOM 2903 C C . LEU B 1 165 ? 6.11540 35.00288 13.22067 1.000 22.79973 ? 165 LEU A C 1 +ATOM 2904 O O . LEU B 1 165 ? 7.13693 35.35145 13.82565 1.000 27.74357 ? 165 LEU A O 1 +ATOM 2905 C CB . LEU B 1 165 ? 6.01024 34.81664 10.71616 1.000 24.68828 ? 165 LEU A CB 1 +ATOM 2906 C CG . LEU B 1 165 ? 6.97498 35.99255 10.50467 1.000 29.30421 ? 165 LEU A CG 1 +ATOM 2907 C CD1 . LEU B 1 165 ? 8.45800 35.56182 10.59946 1.000 30.37851 ? 165 LEU A CD1 1 +ATOM 2908 C CD2 . LEU B 1 165 ? 6.70036 36.66362 9.16831 1.000 33.23952 ? 165 LEU A CD2 1 +ATOM 2909 N N . TYR B 1 166 ? 4.89633 35.43786 13.55321 1.000 25.44280 ? 166 TYR A N 1 +ATOM 2910 C CA . TYR B 1 166 ? 4.70802 36.34610 14.67243 1.000 24.17006 ? 166 TYR A CA 1 +ATOM 2911 C C . TYR B 1 166 ? 5.33070 35.78926 15.94728 1.000 26.03269 ? 166 TYR A C 1 +ATOM 2912 O O . TYR B 1 166 ? 6.05188 36.50110 16.65292 1.000 26.98945 ? 166 TYR A O 1 +ATOM 2913 C CB . TYR B 1 166 ? 3.21244 36.64225 14.85883 1.000 24.48001 ? 166 TYR A CB 1 +ATOM 2914 C CG . TYR B 1 166 ? 2.97729 37.81253 15.78302 1.000 25.72385 ? 166 TYR A CG 1 +ATOM 2915 C CD1 . TYR B 1 166 ? 2.91797 37.63621 17.16567 1.000 27.89029 ? 166 TYR A CD1 1 +ATOM 2916 C CD2 . TYR B 1 166 ? 2.83488 39.10805 15.26911 1.000 23.18387 ? 166 TYR A CD2 1 +ATOM 2917 C CE1 . TYR B 1 166 ? 2.72806 38.71812 18.01232 1.000 29.98604 ? 166 TYR A CE1 1 +ATOM 2918 C CE2 . TYR B 1 166 ? 2.64306 40.18654 16.10480 1.000 33.52396 ? 166 TYR A CE2 1 +ATOM 2919 C CZ . TYR B 1 166 ? 2.58470 39.98799 17.46811 1.000 33.67516 ? 166 TYR A CZ 1 +ATOM 2920 O OH . TYR B 1 166 ? 2.39472 41.07898 18.29036 1.000 31.25017 ? 166 TYR A OH 1 +ATOM 2921 N N . GLU B 1 167 ? 5.12930 34.49057 16.21641 1.000 26.43702 ? 167 GLU A N 1 +ATOM 2922 C CA . GLU B 1 167 ? 5.69673 33.90003 17.42348 1.000 27.67018 ? 167 GLU A CA 1 +ATOM 2923 C C . GLU B 1 167 ? 7.22450 33.86232 17.37726 1.000 26.35251 ? 167 GLU A C 1 +ATOM 2924 O O . GLU B 1 167 ? 7.87828 34.11367 18.39932 1.000 25.67092 ? 167 GLU A O 1 +ATOM 2925 C CB . GLU B 1 167 ? 5.12582 32.49834 17.63572 1.000 24.59764 ? 167 GLU A CB 1 +ATOM 2926 C CG . GLU B 1 167 ? 3.65858 32.53072 18.01326 1.000 25.87258 ? 167 GLU A CG 1 +ATOM 2927 C CD . GLU B 1 167 ? 3.01997 31.15278 18.04992 1.000 32.11287 ? 167 GLU A CD 1 +ATOM 2928 O OE1 . GLU B 1 167 ? 3.69534 30.18354 18.44681 1.000 33.49031 ? 167 GLU A OE1 1 +ATOM 2929 O OE2 . GLU B 1 167 ? 1.84863 31.05411 17.65559 1.000 29.99777 ? 167 GLU A OE2 1 +ATOM 2930 N N . SER B 1 168 ? 7.83022 33.52217 16.22150 1.000 22.64662 ? 168 SER A N 1 +ATOM 2931 C CA . SER B 1 168 ? 9.28954 33.56173 16.16821 1.000 24.93779 ? 168 SER A CA 1 +ATOM 2932 C C . SER B 1 168 ? 9.81983 34.97207 16.31956 1.000 24.90049 ? 168 SER A C 1 +ATOM 2933 O O . SER B 1 168 ? 10.91922 35.14622 16.83279 1.000 27.89906 ? 168 SER A O 1 +ATOM 2934 C CB . SER B 1 168 ? 9.87182 32.96320 14.88220 1.000 29.19490 ? 168 SER A CB 1 +ATOM 2935 O OG . SER B 1 168 ? 9.40724 31.64600 14.62965 1.000 27.50435 ? 168 SER A OG 1 +ATOM 2936 N N . LEU B 1 169 ? 9.06658 35.97824 15.87624 1.000 25.75315 ? 169 LEU A N 1 +ATOM 2937 C CA . LEU B 1 169 ? 9.51931 37.33763 16.13243 1.000 23.54683 ? 169 LEU A CA 1 +ATOM 2938 C C . LEU B 1 169 ? 9.44997 37.65921 17.61952 1.000 26.63091 ? 169 LEU A C 1 +ATOM 2939 O O . LEU B 1 169 ? 10.39251 38.24663 18.18217 1.000 27.65579 ? 169 LEU A O 1 +ATOM 2940 C CB . LEU B 1 169 ? 8.69175 38.33102 15.31408 1.000 25.38938 ? 169 LEU A CB 1 +ATOM 2941 C CG . LEU B 1 169 ? 8.82848 38.08579 13.80788 1.000 29.59844 ? 169 LEU A CG 1 +ATOM 2942 C CD1 . LEU B 1 169 ? 7.88929 39.01414 13.03859 1.000 29.92782 ? 169 LEU A CD1 1 +ATOM 2943 C CD2 . LEU B 1 169 ? 10.27425 38.29579 13.35047 1.000 31.97406 ? 169 LEU A CD2 1 +ATOM 2944 N N . CYS B 1 170 ? 8.34040 37.28601 18.27317 1.000 25.02174 ? 170 CYS A N 1 +ATOM 2945 C CA . CYS B 1 170 ? 8.23953 37.48795 19.71788 1.000 30.45588 ? 170 CYS A CA 1 +ATOM 2946 C C . CYS B 1 170 ? 9.36097 36.79726 20.47317 1.000 29.60649 ? 170 CYS A C 1 +ATOM 2947 O O . CYS B 1 170 ? 9.79624 37.28963 21.51949 1.000 24.94921 ? 170 CYS A O 1 +ATOM 2948 C CB . CYS B 1 170 ? 6.86928 36.99952 20.19931 1.000 28.77863 ? 170 CYS A CB 1 +ATOM 2949 S SG . CYS B 1 170 ? 5.51817 38.05909 19.66708 1.000 29.34117 ? 170 CYS A SG 1 +ATOM 2950 N N . GLN B 1 171 ? 9.86844 35.68530 19.93942 1.000 27.08816 ? 171 GLN A N 1 +ATOM 2951 C CA . GLN B 1 171 ? 10.95610 34.96949 20.59898 1.000 25.64105 ? 171 GLN A CA 1 +ATOM 2952 C C . GLN B 1 171 ? 12.20355 35.84514 20.80104 1.000 30.11745 ? 171 GLN A C 1 +ATOM 2953 O O . GLN B 1 171 ? 12.92293 35.68037 21.79885 1.000 29.82302 ? 171 GLN A O 1 +ATOM 2954 C CB . GLN B 1 171 ? 11.29082 33.72677 19.78954 1.000 26.90640 ? 171 GLN A CB 1 +ATOM 2955 C CG . GLN B 1 171 ? 12.47517 32.91950 20.34185 1.000 27.88534 ? 171 GLN A CG 1 +ATOM 2956 C CD . GLN B 1 171 ? 12.75297 31.70545 19.48358 1.000 28.05475 ? 171 GLN A CD 1 +ATOM 2957 O OE1 . GLN B 1 171 ? 11.84779 31.18442 18.82796 1.000 29.02327 ? 171 GLN A OE1 1 +ATOM 2958 N NE2 . GLN B 1 171 ? 14.01120 31.25022 19.47766 1.000 28.94164 ? 171 GLN A NE2 1 +ATOM 2959 N N . TYR B 1 172 ? 12.44170 36.81917 19.91132 1.000 27.51672 ? 172 TYR A N 1 +ATOM 2960 C CA . TYR B 1 172 ? 13.61648 37.68231 19.98709 1.000 29.22539 ? 172 TYR A CA 1 +ATOM 2961 C C . TYR B 1 172 ? 13.27590 39.12555 20.34076 1.000 30.32093 ? 172 TYR A C 1 +ATOM 2962 O O . TYR B 1 172 ? 14.15071 40.00046 20.24948 1.000 35.97255 ? 172 TYR A O 1 +ATOM 2963 C CB . TYR B 1 172 ? 14.36427 37.63713 18.65406 1.000 29.31974 ? 172 TYR A CB 1 +ATOM 2964 C CG . TYR B 1 172 ? 14.90490 36.25386 18.29840 1.000 33.59718 ? 172 TYR A CG 1 +ATOM 2965 C CD1 . TYR B 1 172 ? 14.12849 35.34118 17.58342 1.000 31.37006 ? 172 TYR A CD1 1 +ATOM 2966 C CD2 . TYR B 1 172 ? 16.19014 35.87156 18.67286 1.000 34.46922 ? 172 TYR A CD2 1 +ATOM 2967 C CE1 . TYR B 1 172 ? 14.62873 34.08803 17.25116 1.000 33.59868 ? 172 TYR A CE1 1 +ATOM 2968 C CE2 . TYR B 1 172 ? 16.70095 34.62468 18.34666 1.000 34.21096 ? 172 TYR A CE2 1 +ATOM 2969 C CZ . TYR B 1 172 ? 15.91819 33.74138 17.63429 1.000 32.83269 ? 172 TYR A CZ 1 +ATOM 2970 O OH . TYR B 1 172 ? 16.43791 32.49202 17.31598 1.000 32.54624 ? 172 TYR A OH 1 +ATOM 2971 N N . ARG B 1 173 ? 12.03837 39.38825 20.75514 1.000 30.56101 ? 173 ARG A N 1 +ATOM 2972 C CA . ARG B 1 173 ? 11.59321 40.74395 21.06953 1.000 30.56924 ? 173 ARG A CA 1 +ATOM 2973 C C . ARG B 1 173 ? 12.33909 41.29975 22.28441 1.000 35.35253 ? 173 ARG A C 1 +ATOM 2974 O O . ARG B 1 173 ? 12.50122 40.61868 23.30500 1.000 31.59578 ? 173 ARG A O 1 +ATOM 2975 C CB . ARG B 1 173 ? 10.08171 40.71143 21.31699 1.000 33.09381 ? 173 ARG A CB 1 +ATOM 2976 C CG . ARG B 1 173 ? 9.42970 42.00683 21.72841 1.000 43.04371 ? 173 ARG A CG 1 +ATOM 2977 C CD . ARG B 1 173 ? 7.94488 41.96142 21.38260 1.000 44.46870 ? 173 ARG A CD 1 +ATOM 2978 N NE . ARG B 1 173 ? 7.18861 40.89275 22.04618 1.000 38.54652 ? 173 ARG A NE 1 +ATOM 2979 C CZ . ARG B 1 173 ? 5.87123 40.76279 21.91503 1.000 33.01747 ? 173 ARG A CZ 1 +ATOM 2980 N NH1 . ARG B 1 173 ? 5.20291 41.62484 21.15107 1.000 30.85222 ? 173 ARG A NH1 1 +ATOM 2981 N NH2 . ARG B 1 173 ? 5.21725 39.79148 22.54042 1.000 31.93903 ? 173 ARG A NH2 1 +ATOM 2982 N N . LYS B 1 174 ? 12.79331 42.54540 22.17871 1.000 32.99073 ? 174 LYS A N 1 +ATOM 2983 C CA . LYS B 1 174 ? 13.42625 43.21571 23.30112 1.000 35.48384 ? 174 LYS A CA 1 +ATOM 2984 C C . LYS B 1 174 ? 12.35269 43.80356 24.21559 1.000 36.78715 ? 174 LYS A C 1 +ATOM 2985 O O . LYS B 1 174 ? 11.19279 43.92157 23.81981 1.000 39.56505 ? 174 LYS A O 1 +ATOM 2986 C CB . LYS B 1 174 ? 14.36923 44.30532 22.78209 1.000 33.77261 ? 174 LYS A CB 1 +ATOM 2987 C CG . LYS B 1 174 ? 15.41810 43.74598 21.80645 1.000 41.39647 ? 174 LYS A CG 1 +ATOM 2988 C CD . LYS B 1 174 ? 16.53164 44.72836 21.48396 1.000 48.49752 ? 174 LYS A CD 1 +ATOM 2989 C CE . LYS B 1 174 ? 17.65195 44.04599 20.67317 1.000 47.69233 ? 174 LYS A CE 1 +ATOM 2990 N NZ . LYS B 1 174 ? 17.22575 43.62776 19.29580 1.000 37.25536 ? 174 LYS A NZ 1 +ATOM 2991 N N . PRO B 1 175 ? 12.70379 44.15649 25.45697 1.000 44.66618 ? 175 PRO A N 1 +ATOM 2992 C CA . PRO B 1 175 ? 11.69511 44.72853 26.36804 1.000 47.91135 ? 175 PRO A CA 1 +ATOM 2993 C C . PRO B 1 175 ? 10.87693 45.87127 25.78383 1.000 44.98846 ? 175 PRO A C 1 +ATOM 2994 O O . PRO B 1 175 ? 9.69242 45.99974 26.12103 1.000 49.47524 ? 175 PRO A O 1 +ATOM 2995 C CB . PRO B 1 175 ? 12.54673 45.18856 27.55357 1.000 46.17121 ? 175 PRO A CB 1 +ATOM 2996 C CG . PRO B 1 175 ? 13.62278 44.16565 27.60984 1.000 45.71659 ? 175 PRO A CG 1 +ATOM 2997 C CD . PRO B 1 175 ? 13.96304 43.87177 26.16672 1.000 38.60624 ? 175 PRO A CD 1 +ATOM 2998 N N . ASP B 1 176 ? 11.44763 46.68454 24.89627 1.000 40.24629 ? 176 ASP A N 1 +ATOM 2999 C CA . ASP B 1 176 ? 10.70759 47.80008 24.31553 1.000 42.36133 ? 176 ASP A CA 1 +ATOM 3000 C C . ASP B 1 176 ? 9.78998 47.37974 23.16553 1.000 43.21056 ? 176 ASP A C 1 +ATOM 3001 O O . ASP B 1 176 ? 9.23136 48.24685 22.48325 1.000 41.25690 ? 176 ASP A O 1 +ATOM 3002 C CB . ASP B 1 176 ? 11.67401 48.90026 23.85359 1.000 46.52365 ? 176 ASP A CB 1 +ATOM 3003 C CG . ASP B 1 176 ? 12.60904 48.45443 22.72979 1.000 51.44093 ? 176 ASP A CG 1 +ATOM 3004 O OD1 . ASP B 1 176 ? 12.39951 47.37121 22.14335 1.000 39.63176 ? 176 ASP A OD1 1 +ATOM 3005 O OD2 . ASP B 1 176 ? 13.55608 49.21500 22.41873 1.000 50.02095 ? 176 ASP A OD2 1 +ATOM 3006 N N . GLY B 1 177 ? 9.61752 46.07985 22.93278 1.000 34.99772 ? 177 GLY A N 1 +ATOM 3007 C CA . GLY B 1 177 ? 8.74939 45.61346 21.88249 1.000 33.65770 ? 177 GLY A CA 1 +ATOM 3008 C C . GLY B 1 177 ? 9.38379 45.55078 20.51190 1.000 31.58219 ? 177 GLY A C 1 +ATOM 3009 O O . GLY B 1 177 ? 8.70600 45.17568 19.55013 1.000 33.61705 ? 177 GLY A O 1 +ATOM 3010 N N . SER B 1 178 ? 10.65943 45.90206 20.39604 1.000 30.12700 ? 178 SER A N 1 +ATOM 3011 C CA . SER B 1 178 ? 11.36717 45.92549 19.12649 1.000 34.92145 ? 178 SER A CA 1 +ATOM 3012 C C . SER B 1 178 ? 12.19066 44.64795 18.97169 1.000 31.22691 ? 178 SER A C 1 +ATOM 3013 O O . SER B 1 178 ? 12.37879 43.88259 19.92375 1.000 32.95870 ? 178 SER A O 1 +ATOM 3014 C CB . SER B 1 178 ? 12.22697 47.18105 19.02258 1.000 35.15154 ? 178 SER A CB 1 +ATOM 3015 O OG . SER B 1 178 ? 13.49425 46.99593 19.64442 1.000 35.77990 ? 178 SER A OG 1 +ATOM 3016 N N . GLY B 1 179 ? 12.63860 44.40168 17.74392 1.000 31.25842 ? 179 GLY A N 1 +ATOM 3017 C CA . GLY B 1 179 ? 13.47993 43.24638 17.49252 1.000 33.68104 ? 179 GLY A CA 1 +ATOM 3018 C C . GLY B 1 179 ? 13.98645 43.21801 16.06584 1.000 37.57548 ? 179 GLY A C 1 +ATOM 3019 O O . GLY B 1 179 ? 13.45233 43.88314 15.17067 1.000 34.78593 ? 179 GLY A O 1 +ATOM 3020 N N . ILE B 1 180 ? 15.04356 42.43235 15.87357 1.000 33.76860 ? 180 ILE A N 1 +ATOM 3021 C CA . ILE B 1 180 ? 15.58382 42.14592 14.55228 1.000 28.75528 ? 180 ILE A CA 1 +ATOM 3022 C C . ILE B 1 180 ? 15.88845 40.65864 14.53905 1.000 32.08216 ? 180 ILE A C 1 +ATOM 3023 O O . ILE B 1 180 ? 16.53781 40.15543 15.45916 1.000 32.75202 ? 180 ILE A O 1 +ATOM 3024 C CB . ILE B 1 180 ? 16.83280 42.98736 14.23196 1.000 37.76826 ? 180 ILE A CB 1 +ATOM 3025 C CG1 . ILE B 1 180 ? 17.47434 42.52891 12.92243 1.000 44.20859 ? 180 ILE A CG1 1 +ATOM 3026 C CG2 . ILE B 1 180 ? 17.82014 42.96756 15.38802 1.000 43.22130 ? 180 ILE A CG2 1 +ATOM 3027 C CD1 . ILE B 1 180 ? 18.24263 43.61965 12.21472 1.000 56.68829 ? 180 ILE A CD1 1 +ATOM 3028 N N . VAL B 1 181 ? 15.36675 39.95056 13.54673 1.000 30.31547 ? 181 VAL A N 1 +ATOM 3029 C CA . VAL B 1 181 ? 15.45974 38.48880 13.52794 1.000 33.13912 ? 181 VAL A CA 1 +ATOM 3030 C C . VAL B 1 181 ? 15.84721 38.02885 12.13636 1.000 34.36690 ? 181 VAL A C 1 +ATOM 3031 O O . VAL B 1 181 ? 15.16375 38.34581 11.15765 1.000 30.98058 ? 181 VAL A O 1 +ATOM 3032 C CB . VAL B 1 181 ? 14.14311 37.79572 13.93350 1.000 31.08267 ? 181 VAL A CB 1 +ATOM 3033 C CG1 . VAL B 1 181 ? 14.37614 36.30689 14.03309 1.000 33.11327 ? 181 VAL A CG1 1 +ATOM 3034 C CG2 . VAL B 1 181 ? 13.61013 38.32987 15.25651 1.000 33.71477 ? 181 VAL A CG2 1 +ATOM 3035 N N . SER B 1 182 ? 16.90218 37.22683 12.04727 1.000 32.77629 ? 182 SER A N 1 +ATOM 3036 C CA A SER B 1 182 ? 17.29405 36.61368 10.78950 0.521 30.94825 ? 182 SER A CA 1 +ATOM 3037 C CA B SER B 1 182 ? 17.29181 36.61370 10.78710 0.479 30.90103 ? 182 SER A CA 1 +ATOM 3038 C C . SER B 1 182 ? 16.90896 35.14449 10.80772 1.000 35.06473 ? 182 SER A C 1 +ATOM 3039 O O . SER B 1 182 ? 17.26691 34.42130 11.74229 1.000 37.75353 ? 182 SER A O 1 +ATOM 3040 C CB A SER B 1 182 ? 18.78976 36.76859 10.54939 0.521 34.96616 ? 182 SER A CB 1 +ATOM 3041 C CB B SER B 1 182 ? 18.78539 36.77282 10.52663 0.479 34.95249 ? 182 SER A CB 1 +ATOM 3042 O OG A SER B 1 182 ? 19.22059 35.92656 9.50116 0.521 34.19774 ? 182 SER A OG 1 +ATOM 3043 O OG B SER B 1 182 ? 19.11498 38.13234 10.29496 0.479 36.04026 ? 182 SER A OG 1 +ATOM 3044 N N . LEU B 1 183 ? 16.17555 34.72229 9.78690 1.000 31.05304 ? 183 LEU A N 1 +ATOM 3045 C CA . LEU B 1 183 ? 15.73169 33.33924 9.65903 1.000 31.62799 ? 183 LEU A CA 1 +ATOM 3046 C C . LEU B 1 183 ? 16.15759 32.81213 8.30301 1.000 37.78727 ? 183 LEU A C 1 +ATOM 3047 O O . LEU B 1 183 ? 15.93989 33.46910 7.28341 1.000 32.83642 ? 183 LEU A O 1 +ATOM 3048 C CB . LEU B 1 183 ? 14.21123 33.21100 9.81066 1.000 33.03564 ? 183 LEU A CB 1 +ATOM 3049 C CG . LEU B 1 183 ? 13.60804 33.69682 11.12938 1.000 32.71023 ? 183 LEU A CG 1 +ATOM 3050 C CD1 . LEU B 1 183 ? 12.08787 33.62253 11.08707 1.000 33.36246 ? 183 LEU A CD1 1 +ATOM 3051 C CD2 . LEU B 1 183 ? 14.17419 32.87400 12.28851 1.000 31.00119 ? 183 LEU A CD2 1 +ATOM 3052 N N . LYS B 1 184 ? 16.73901 31.61582 8.28092 1.000 33.07436 ? 184 LYS A N 1 +ATOM 3053 C CA . LYS B 1 184 ? 17.12075 31.04196 7.00318 1.000 32.79237 ? 184 LYS A CA 1 +ATOM 3054 C C . LYS B 1 184 ? 15.90348 30.53409 6.24931 1.000 30.01575 ? 184 LYS A C 1 +ATOM 3055 O O . LYS B 1 184 ? 14.92821 30.05608 6.83537 1.000 34.76836 ? 184 LYS A O 1 +ATOM 3056 C CB . LYS B 1 184 ? 18.11547 29.90237 7.20342 1.000 30.52948 ? 184 LYS A CB 1 +ATOM 3057 C CG . LYS B 1 184 ? 19.45746 30.35670 7.67248 1.000 32.11620 ? 184 LYS A CG 1 +ATOM 3058 C CD . LYS B 1 184 ? 20.49260 29.23470 7.45267 1.000 40.93305 ? 184 LYS A CD 1 +ATOM 3059 C CE . LYS B 1 184 ? 21.57240 29.23776 8.53661 1.000 54.82863 ? 184 LYS A CE 1 +ATOM 3060 N NZ . LYS B 1 184 ? 21.37569 28.16556 9.56733 1.000 65.53602 ? 184 LYS A NZ 1 +ATOM 3061 N N . ILE B 1 185 ? 15.97521 30.61150 4.92220 1.000 33.48225 ? 185 ILE A N 1 +ATOM 3062 C CA . ILE B 1 185 ? 14.81597 30.26228 4.11322 1.000 35.98398 ? 185 ILE A CA 1 +ATOM 3063 C C . ILE B 1 185 ? 14.49828 28.77448 4.23954 1.000 40.42356 ? 185 ILE A C 1 +ATOM 3064 O O . ILE B 1 185 ? 13.34056 28.38763 4.42915 1.000 31.63473 ? 185 ILE A O 1 +ATOM 3065 C CB . ILE B 1 185 ? 15.03322 30.70019 2.65232 1.000 39.90036 ? 185 ILE A CB 1 +ATOM 3066 C CG1 . ILE B 1 185 ? 14.95041 32.23093 2.57107 1.000 48.27995 ? 185 ILE A CG1 1 +ATOM 3067 C CG2 . ILE B 1 185 ? 13.98546 30.07910 1.75215 1.000 37.42102 ? 185 ILE A CG2 1 +ATOM 3068 C CD1 . ILE B 1 185 ? 15.63982 32.83194 1.37233 1.000 56.59100 ? 185 ILE A CD1 1 +ATOM 3069 N N . ASP B 1 186 ? 15.51400 27.91184 4.16151 1.000 37.47778 ? 186 ASP A N 1 +ATOM 3070 C CA A ASP B 1 186 ? 15.24711 26.48330 4.29784 0.553 39.47304 ? 186 ASP A CA 1 +ATOM 3071 C CA B ASP B 1 186 ? 15.24381 26.48507 4.29600 0.447 39.16527 ? 186 ASP A CA 1 +ATOM 3072 C C . ASP B 1 186 ? 14.70995 26.14781 5.68245 1.000 33.00316 ? 186 ASP A C 1 +ATOM 3073 O O . ASP B 1 186 ? 13.89445 25.23033 5.82524 1.000 34.75029 ? 186 ASP A O 1 +ATOM 3074 C CB A ASP B 1 186 ? 16.51062 25.66932 4.00154 0.553 39.90211 ? 186 ASP A CB 1 +ATOM 3075 C CB B ASP B 1 186 ? 16.50738 25.68148 3.98820 0.447 40.21802 ? 186 ASP A CB 1 +ATOM 3076 C CG A ASP B 1 186 ? 17.74538 26.22267 4.68784 0.553 45.53158 ? 186 ASP A CG 1 +ATOM 3077 C CG B ASP B 1 186 ? 16.79251 25.60201 2.50242 0.447 45.61067 ? 186 ASP A CG 1 +ATOM 3078 O OD1 A ASP B 1 186 ? 17.64004 26.73227 5.82321 0.553 42.60373 ? 186 ASP A OD1 1 +ATOM 3079 O OD1 B ASP B 1 186 ? 16.11283 26.31204 1.73012 0.447 48.34377 ? 186 ASP A OD1 1 +ATOM 3080 O OD2 A ASP B 1 186 ? 18.83788 26.13750 4.08686 0.553 53.25383 ? 186 ASP A OD2 1 +ATOM 3081 O OD2 B ASP B 1 186 ? 17.68622 24.82735 2.10308 0.447 48.37535 ? 186 ASP A OD2 1 +ATOM 3082 N N . TRP B 1 187 ? 15.15920 26.87621 6.70880 1.000 35.61398 ? 187 TRP A N 1 +ATOM 3083 C CA . TRP B 1 187 ? 14.64099 26.68339 8.05925 1.000 30.91239 ? 187 TRP A CA 1 +ATOM 3084 C C . TRP B 1 187 ? 13.16576 27.05192 8.13028 1.000 31.26438 ? 187 TRP A C 1 +ATOM 3085 O O . TRP B 1 187 ? 12.36585 26.33733 8.73435 1.000 30.54056 ? 187 TRP A O 1 +ATOM 3086 C CB . TRP B 1 187 ? 15.46351 27.51652 9.04182 1.000 30.13968 ? 187 TRP A CB 1 +ATOM 3087 C CG . TRP B 1 187 ? 15.09057 27.38824 10.48791 1.000 35.04330 ? 187 TRP A CG 1 +ATOM 3088 C CD1 . TRP B 1 187 ? 15.73402 26.63095 11.42441 1.000 33.15749 ? 187 TRP A CD1 1 +ATOM 3089 C CD2 . TRP B 1 187 ? 14.02121 28.06191 11.18239 1.000 29.34228 ? 187 TRP A CD2 1 +ATOM 3090 N NE1 . TRP B 1 187 ? 15.13446 26.78027 12.64705 1.000 32.41928 ? 187 TRP A NE1 1 +ATOM 3091 C CE2 . TRP B 1 187 ? 14.08183 27.65320 12.52913 1.000 31.94521 ? 187 TRP A CE2 1 +ATOM 3092 C CE3 . TRP B 1 187 ? 13.01806 28.96888 10.79531 1.000 29.30856 ? 187 TRP A CE3 1 +ATOM 3093 C CZ2 . TRP B 1 187 ? 13.18238 28.10963 13.49121 1.000 29.91966 ? 187 TRP A CZ2 1 +ATOM 3094 C CZ3 . TRP B 1 187 ? 12.11587 29.41090 11.75575 1.000 30.40353 ? 187 TRP A CZ3 1 +ATOM 3095 C CH2 . TRP B 1 187 ? 12.21109 28.98646 13.08915 1.000 31.77192 ? 187 TRP A CH2 1 +ATOM 3096 N N . ILE B 1 188 ? 12.77989 28.16866 7.51469 1.000 27.06916 ? 188 ILE A N 1 +ATOM 3097 C CA . ILE B 1 188 ? 11.37077 28.55556 7.51720 1.000 27.33294 ? 188 ILE A CA 1 +ATOM 3098 C C . ILE B 1 188 ? 10.50783 27.48944 6.84318 1.000 28.89792 ? 188 ILE A C 1 +ATOM 3099 O O . ILE B 1 188 ? 9.45828 27.09429 7.36149 1.000 28.25012 ? 188 ILE A O 1 +ATOM 3100 C CB . ILE B 1 188 ? 11.20602 29.92887 6.84593 1.000 27.61700 ? 188 ILE A CB 1 +ATOM 3101 C CG1 . ILE B 1 188 ? 11.88076 31.00358 7.69748 1.000 31.63707 ? 188 ILE A CG1 1 +ATOM 3102 C CG2 . ILE B 1 188 ? 9.72453 30.23693 6.65259 1.000 31.56372 ? 188 ILE A CG2 1 +ATOM 3103 C CD1 . ILE B 1 188 ? 11.82000 32.41412 7.04983 1.000 29.99715 ? 188 ILE A CD1 1 +ATOM 3104 N N . ILE B 1 189 ? 10.93431 27.00330 5.67612 1.000 35.23734 ? 189 ILE A N 1 +ATOM 3105 C CA . ILE B 1 189 ? 10.15190 25.98824 4.97031 1.000 33.66108 ? 189 ILE A CA 1 +ATOM 3106 C C . ILE B 1 189 ? 10.02303 24.72760 5.81351 1.000 31.36843 ? 189 ILE A C 1 +ATOM 3107 O O . ILE B 1 189 ? 8.95003 24.11478 5.88661 1.000 35.44595 ? 189 ILE A O 1 +ATOM 3108 C CB . ILE B 1 189 ? 10.78902 25.69003 3.59914 1.000 36.95821 ? 189 ILE A CB 1 +ATOM 3109 C CG1 . ILE B 1 189 ? 10.66408 26.91339 2.69231 1.000 37.95549 ? 189 ILE A CG1 1 +ATOM 3110 C CG2 . ILE B 1 189 ? 10.14359 24.47720 2.94925 1.000 38.91390 ? 189 ILE A CG2 1 +ATOM 3111 C CD1 . ILE B 1 189 ? 11.72981 26.97814 1.60742 1.000 44.83796 ? 189 ILE A CD1 1 +ATOM 3112 N N . GLU B 1 190 ? 11.11232 24.32370 6.46376 1.000 34.12101 ? 190 GLU A N 1 +ATOM 3113 C CA . GLU B 1 190 ? 11.10547 23.08715 7.23957 1.000 33.06820 ? 190 GLU A CA 1 +ATOM 3114 C C . GLU B 1 190 ? 10.25670 23.21260 8.50160 1.000 34.02745 ? 190 GLU A C 1 +ATOM 3115 O O . GLU B 1 190 ? 9.40622 22.36161 8.78157 1.000 34.01920 ? 190 GLU A O 1 +ATOM 3116 C CB . GLU B 1 190 ? 12.53543 22.70591 7.60356 1.000 32.63038 ? 190 GLU A CB 1 +ATOM 3117 C CG . GLU B 1 190 ? 12.61877 21.44223 8.44658 1.000 38.57908 ? 190 GLU A CG 1 +ATOM 3118 C CD . GLU B 1 190 ? 14.03987 21.08472 8.81881 1.000 45.79979 ? 190 GLU A CD 1 +ATOM 3119 O OE1 . GLU B 1 190 ? 14.58301 21.68443 9.77560 1.000 43.91878 ? 190 GLU A OE1 1 +ATOM 3120 O OE2 . GLU B 1 190 ? 14.61515 20.20436 8.14825 1.000 46.65700 ? 190 GLU A OE2 1 +ATOM 3121 N N . ARG B 1 191 ? 10.49409 24.25289 9.29760 1.000 33.35909 ? 191 ARG A N 1 +ATOM 3122 C CA . ARG B 1 191 ? 9.82435 24.33017 10.59169 1.000 27.03459 ? 191 ARG A CA 1 +ATOM 3123 C C . ARG B 1 191 ? 8.36937 24.76314 10.45461 1.000 31.34396 ? 191 ARG A C 1 +ATOM 3124 O O . ARG B 1 191 ? 7.49585 24.22268 11.13645 1.000 29.19961 ? 191 ARG A O 1 +ATOM 3125 C CB . ARG B 1 191 ? 10.60222 25.27518 11.52346 1.000 25.35312 ? 191 ARG A CB 1 +ATOM 3126 C CG . ARG B 1 191 ? 12.10411 24.96492 11.68100 1.000 25.53866 ? 191 ARG A CG 1 +ATOM 3127 C CD . ARG B 1 191 ? 12.34104 23.50410 12.10686 1.000 29.61704 ? 191 ARG A CD 1 +ATOM 3128 N NE . ARG B 1 191 ? 13.76484 23.20481 12.22529 1.000 31.28608 ? 191 ARG A NE 1 +ATOM 3129 C CZ . ARG B 1 191 ? 14.50446 23.44237 13.30690 1.000 30.52013 ? 191 ARG A CZ 1 +ATOM 3130 N NH1 . ARG B 1 191 ? 13.96133 23.99838 14.38485 1.000 28.64034 ? 191 ARG A NH1 1 +ATOM 3131 N NH2 . ARG B 1 191 ? 15.79837 23.12917 13.31073 1.000 32.89523 ? 191 ARG A NH2 1 +ATOM 3132 N N . TYR B 1 192 ? 8.07405 25.75800 9.60766 1.000 25.72447 ? 192 TYR A N 1 +ATOM 3133 C CA . TYR B 1 192 ? 6.67839 26.12377 9.40170 1.000 22.68312 ? 192 TYR A CA 1 +ATOM 3134 C C . TYR B 1 192 ? 5.97420 25.18269 8.43649 1.000 26.23292 ? 192 TYR A C 1 +ATOM 3135 O O . TYR B 1 192 ? 4.76944 25.34261 8.20558 1.000 31.55801 ? 192 TYR A O 1 +ATOM 3136 C CB . TYR B 1 192 ? 6.54108 27.57036 8.88627 1.000 25.67119 ? 192 TYR A CB 1 +ATOM 3137 C CG . TYR B 1 192 ? 7.14380 28.65754 9.77944 1.000 26.28572 ? 192 TYR A CG 1 +ATOM 3138 C CD1 . TYR B 1 192 ? 7.64430 28.37211 11.04773 1.000 27.00833 ? 192 TYR A CD1 1 +ATOM 3139 C CD2 . TYR B 1 192 ? 7.20994 29.97066 9.33868 1.000 27.05387 ? 192 TYR A CD2 1 +ATOM 3140 C CE1 . TYR B 1 192 ? 8.21186 29.38199 11.85041 1.000 27.33579 ? 192 TYR A CE1 1 +ATOM 3141 C CE2 . TYR B 1 192 ? 7.76513 30.96472 10.12087 1.000 27.57042 ? 192 TYR A CE2 1 +ATOM 3142 C CZ . TYR B 1 192 ? 8.25286 30.66668 11.36660 1.000 27.39731 ? 192 TYR A CZ 1 +ATOM 3143 O OH . TYR B 1 192 ? 8.79867 31.66284 12.14143 1.000 26.52829 ? 192 TYR A OH 1 +ATOM 3144 N N . GLN B 1 193 ? 6.70091 24.20126 7.89722 1.000 32.72282 ? 193 GLN A N 1 +ATOM 3145 C CA A GLN B 1 193 ? 6.13753 23.18397 7.00773 0.701 32.43966 ? 193 GLN A CA 1 +ATOM 3146 C CA B GLN B 1 193 ? 6.12139 23.18696 7.01586 0.299 32.48483 ? 193 GLN A CA 1 +ATOM 3147 C C . GLN B 1 193 ? 5.33912 23.83308 5.87452 1.000 31.92548 ? 193 GLN A C 1 +ATOM 3148 O O . GLN B 1 193 ? 4.17675 23.50821 5.61914 1.000 41.34549 ? 193 GLN A O 1 +ATOM 3149 C CB A GLN B 1 193 ? 5.31202 22.17669 7.81057 0.701 34.18221 ? 193 GLN A CB 1 +ATOM 3150 C CB B GLN B 1 193 ? 5.23955 22.21735 7.80246 0.299 33.01871 ? 193 GLN A CB 1 +ATOM 3151 C CG A GLN B 1 193 ? 6.23639 21.25767 8.65402 0.701 31.98925 ? 193 GLN A CG 1 +ATOM 3152 C CG B GLN B 1 193 ? 5.91848 21.57782 9.01244 0.299 34.64138 ? 193 GLN A CG 1 +ATOM 3153 C CD A GLN B 1 193 ? 5.51658 20.16639 9.42192 0.701 33.01051 ? 193 GLN A CD 1 +ATOM 3154 C CD B GLN B 1 193 ? 6.84757 20.42505 8.66044 0.299 35.65304 ? 193 GLN A CD 1 +ATOM 3155 O OE1 A GLN B 1 193 ? 4.32092 20.24063 9.66110 0.701 37.19950 ? 193 GLN A OE1 1 +ATOM 3156 O OE1 B GLN B 1 193 ? 7.36864 19.75552 9.54767 0.299 39.31701 ? 193 GLN A OE1 1 +ATOM 3157 N NE2 A GLN B 1 193 ? 6.26129 19.14142 9.82566 0.701 39.20077 ? 193 GLN A NE2 1 +ATOM 3158 N NE2 B GLN B 1 193 ? 7.05926 20.18807 7.37152 0.299 33.28850 ? 193 GLN A NE2 1 +ATOM 3159 N N . LEU B 1 194 ? 5.99205 24.77282 5.19125 1.000 31.84168 ? 194 LEU A N 1 +ATOM 3160 C CA . LEU B 1 194 ? 5.34028 25.48908 4.10507 1.000 32.75855 ? 194 LEU A CA 1 +ATOM 3161 C C . LEU B 1 194 ? 5.04774 24.53447 2.94872 1.000 41.29832 ? 194 LEU A C 1 +ATOM 3162 O O . LEU B 1 194 ? 5.87313 23.67092 2.63101 1.000 35.86890 ? 194 LEU A O 1 +ATOM 3163 C CB . LEU B 1 194 ? 6.22074 26.63005 3.61306 1.000 34.01698 ? 194 LEU A CB 1 +ATOM 3164 C CG . LEU B 1 194 ? 6.49601 27.75672 4.60145 1.000 36.57460 ? 194 LEU A CG 1 +ATOM 3165 C CD1 . LEU B 1 194 ? 7.33710 28.82554 3.92400 1.000 30.80953 ? 194 LEU A CD1 1 +ATOM 3166 C CD2 . LEU B 1 194 ? 5.19018 28.31372 5.12258 1.000 31.72152 ? 194 LEU A CD2 1 +ATOM 3167 N N . PRO B 1 195 ? 3.89239 24.66591 2.30392 1.000 46.68261 ? 195 PRO A N 1 +ATOM 3168 C CA . PRO B 1 195 ? 3.54958 23.76078 1.20048 1.000 50.46164 ? 195 PRO A CA 1 +ATOM 3169 C C . PRO B 1 195 ? 4.44115 23.99818 -0.01082 1.000 47.39208 ? 195 PRO A C 1 +ATOM 3170 O O . PRO B 1 195 ? 5.23679 24.93681 -0.07289 1.000 43.92296 ? 195 PRO A O 1 +ATOM 3171 C CB . PRO B 1 195 ? 2.08517 24.09832 0.89995 1.000 54.24730 ? 195 PRO A CB 1 +ATOM 3172 C CG . PRO B 1 195 ? 1.59270 24.85694 2.12623 1.000 50.55354 ? 195 PRO A CG 1 +ATOM 3173 C CD . PRO B 1 195 ? 2.79428 25.59432 2.62438 1.000 49.14035 ? 195 PRO A CD 1 +ATOM 3174 N N . GLN B 1 196 ? 4.30766 23.09760 -0.99080 1.000 53.04550 ? 196 GLN A N 1 +ATOM 3175 C CA . GLN B 1 196 ? 5.11933 23.19665 -2.20007 1.000 49.94511 ? 196 GLN A CA 1 +ATOM 3176 C C . GLN B 1 196 ? 4.88517 24.51218 -2.92754 1.000 44.77179 ? 196 GLN A C 1 +ATOM 3177 O O . GLN B 1 196 ? 5.79755 25.02799 -3.58343 1.000 55.13116 ? 196 GLN A O 1 +ATOM 3178 C CB . GLN B 1 196 ? 4.82705 22.01264 -3.12592 1.000 52.06175 ? 196 GLN A CB 1 +ATOM 3179 C CG . GLN B 1 196 ? 5.73885 21.94443 -4.34234 1.000 63.52082 ? 196 GLN A CG 1 +ATOM 3180 C CD . GLN B 1 196 ? 7.18923 21.74333 -3.96014 1.000 67.95584 ? 196 GLN A CD 1 +ATOM 3181 O OE1 . GLN B 1 196 ? 7.49459 21.01751 -3.01404 1.000 63.58158 ? 196 GLN A OE1 1 +ATOM 3182 N NE2 . GLN B 1 196 ? 8.09396 22.38860 -4.69180 1.000 74.04658 ? 196 GLN A NE2 1 +ATOM 3183 N N . SER B 1 197 ? 3.68443 25.08464 -2.79001 1.000 58.45483 ? 197 SER A N 1 +ATOM 3184 C CA . SER B 1 197 ? 3.34984 26.35278 -3.42917 1.000 64.69864 ? 197 SER A CA 1 +ATOM 3185 C C . SER B 1 197 ? 4.21780 27.50444 -2.94363 1.000 69.39448 ? 197 SER A C 1 +ATOM 3186 O O . SER B 1 197 ? 4.25409 28.55499 -3.59367 1.000 76.79456 ? 197 SER A O 1 +ATOM 3187 C CB . SER B 1 197 ? 1.88413 26.69259 -3.16635 1.000 68.27057 ? 197 SER A CB 1 +ATOM 3188 O OG . SER B 1 197 ? 1.07807 25.52426 -3.16370 1.000 68.39047 ? 197 SER A OG 1 +ATOM 3189 N N . TYR B 1 198 ? 4.91202 27.33479 -1.82008 1.000 60.55314 ? 198 TYR A N 1 +ATOM 3190 C CA . TYR B 1 198 ? 5.59956 28.42531 -1.14640 1.000 51.54633 ? 198 TYR A CA 1 +ATOM 3191 C C . TYR B 1 198 ? 7.11560 28.37675 -1.27714 1.000 52.22733 ? 198 TYR A C 1 +ATOM 3192 O O . TYR B 1 198 ? 7.78838 29.19543 -0.64997 1.000 50.40607 ? 198 TYR A O 1 +ATOM 3193 C CB . TYR B 1 198 ? 5.26425 28.42136 0.35457 1.000 47.23435 ? 198 TYR A CB 1 +ATOM 3194 C CG . TYR B 1 198 ? 3.86128 28.82046 0.77263 1.000 48.27289 ? 198 TYR A CG 1 +ATOM 3195 C CD1 . TYR B 1 198 ? 2.73747 28.21082 0.23025 1.000 50.77462 ? 198 TYR A CD1 1 +ATOM 3196 C CD2 . TYR B 1 198 ? 3.66964 29.77731 1.76148 1.000 45.48816 ? 198 TYR A CD2 1 +ATOM 3197 C CE1 . TYR B 1 198 ? 1.46045 28.56561 0.64359 1.000 53.44617 ? 198 TYR A CE1 1 +ATOM 3198 C CE2 . TYR B 1 198 ? 2.40208 30.13398 2.18056 1.000 42.42258 ? 198 TYR A CE2 1 +ATOM 3199 C CZ . TYR B 1 198 ? 1.30119 29.52779 1.62102 1.000 48.44131 ? 198 TYR A CZ 1 +ATOM 3200 O OH . TYR B 1 198 ? 0.04083 29.90058 2.04716 1.000 46.02950 ? 198 TYR A OH 1 +ATOM 3201 N N . GLN B 1 199 ? 7.68273 27.43858 -2.03811 1.000 56.15029 ? 199 GLN A N 1 +ATOM 3202 C CA . GLN B 1 199 ? 9.08141 27.07048 -1.82032 1.000 50.47674 ? 199 GLN A CA 1 +ATOM 3203 C C . GLN B 1 199 ? 10.07818 27.73437 -2.77653 1.000 49.53755 ? 199 GLN A C 1 +ATOM 3204 O O . GLN B 1 199 ? 11.14674 28.16429 -2.32582 1.000 56.88930 ? 199 GLN A O 1 +ATOM 3205 C CB . GLN B 1 199 ? 9.21336 25.53921 -1.85556 1.000 49.47936 ? 199 GLN A CB 1 +ATOM 3206 C CG . GLN B 1 199 ? 8.20068 24.84808 -0.91421 1.000 48.97613 ? 199 GLN A CG 1 +ATOM 3207 C CD . GLN B 1 199 ? 8.63613 23.46849 -0.41806 1.000 49.83528 ? 199 GLN A CD 1 +ATOM 3208 O OE1 . GLN B 1 199 ? 9.67470 22.95554 -0.81778 1.000 52.55256 ? 199 GLN A OE1 1 +ATOM 3209 N NE2 . GLN B 1 199 ? 7.83659 22.87203 0.45996 1.000 42.03222 ? 199 GLN A NE2 1 +ATOM 3210 N N . ARG B 1 200 ? 9.78374 27.85348 -4.07444 1.000 43.39932 ? 200 ARG A N 1 +ATOM 3211 C CA . ARG B 1 200 ? 10.67398 28.60144 -4.96119 1.000 44.78262 ? 200 ARG A CA 1 +ATOM 3212 C C . ARG B 1 200 ? 10.68405 30.08629 -4.58938 1.000 36.63884 ? 200 ARG A C 1 +ATOM 3213 O O . ARG B 1 200 ? 9.68337 30.63653 -4.12647 1.000 50.51901 ? 200 ARG A O 1 +ATOM 3214 C CB . ARG B 1 200 ? 10.25209 28.42657 -6.42278 1.000 49.88321 ? 200 ARG A CB 1 +ATOM 3215 N N . MET B 1 201 ? 11.83266 30.73809 -4.80565 1.000 38.60583 ? 201 MET A N 1 +ATOM 3216 C CA . MET B 1 201 ? 12.04312 32.06601 -4.23469 1.000 47.60755 ? 201 MET A CA 1 +ATOM 3217 C C . MET B 1 201 ? 10.99510 33.10632 -4.62326 1.000 56.88537 ? 201 MET A C 1 +ATOM 3218 O O . MET B 1 201 ? 10.62469 33.90843 -3.74798 1.000 58.53313 ? 201 MET A O 1 +ATOM 3219 C CB . MET B 1 201 ? 13.45809 32.55391 -4.57286 1.000 52.76576 ? 201 MET A CB 1 +ATOM 3220 C CG . MET B 1 201 ? 13.94978 33.77185 -3.76425 1.000 49.07343 ? 201 MET A CG 1 +ATOM 3221 S SD . MET B 1 201 ? 14.03095 33.65586 -1.93974 1.000 48.43754 ? 201 MET A SD 1 +ATOM 3222 C CE . MET B 1 201 ? 14.02982 31.88068 -1.61379 1.000 57.06253 ? 201 MET A CE 1 +ATOM 3223 N N . PRO B 1 202 ? 10.48258 33.17120 -5.86065 1.000 62.47179 ? 202 PRO A N 1 +ATOM 3224 C CA . PRO B 1 202 ? 9.40756 34.14657 -6.12412 1.000 57.94277 ? 202 PRO A CA 1 +ATOM 3225 C C . PRO B 1 202 ? 8.08822 33.77725 -5.46457 1.000 53.34501 ? 202 PRO A C 1 +ATOM 3226 O O . PRO B 1 202 ? 7.30817 34.67920 -5.13145 1.000 45.35939 ? 202 PRO A O 1 +ATOM 3227 C CB . PRO B 1 202 ? 9.29315 34.15926 -7.65740 1.000 59.32795 ? 202 PRO A CB 1 +ATOM 3228 C CG . PRO B 1 202 ? 10.53458 33.49260 -8.16090 1.000 59.32085 ? 202 PRO A CG 1 +ATOM 3229 C CD . PRO B 1 202 ? 10.92466 32.50977 -7.10158 1.000 62.78839 ? 202 PRO A CD 1 +ATOM 3230 N N . ASP B 1 203 ? 7.82051 32.48404 -5.25522 1.000 54.63679 ? 203 ASP A N 1 +ATOM 3231 C CA . ASP B 1 203 ? 6.58014 32.05938 -4.61105 1.000 53.35069 ? 203 ASP A CA 1 +ATOM 3232 C C . ASP B 1 203 ? 6.67752 32.14281 -3.09198 1.000 48.85882 ? 203 ASP A C 1 +ATOM 3233 O O . ASP B 1 203 ? 5.68380 32.44265 -2.41991 1.000 40.90009 ? 203 ASP A O 1 +ATOM 3234 C CB . ASP B 1 203 ? 6.22631 30.63557 -5.02915 1.000 64.61071 ? 203 ASP A CB 1 +ATOM 3235 C CG . ASP B 1 203 ? 6.42125 30.39787 -6.50887 1.000 75.37104 ? 203 ASP A CG 1 +ATOM 3236 O OD1 . ASP B 1 203 ? 6.32977 31.37017 -7.28808 1.000 78.78598 ? 203 ASP A OD1 1 +ATOM 3237 O OD2 . ASP B 1 203 ? 6.65394 29.23149 -6.89231 1.000 74.82610 ? 203 ASP A OD2 1 +ATOM 3238 N N . PHE B 1 204 ? 7.85605 31.84745 -2.54031 1.000 45.47580 ? 204 PHE A N 1 +ATOM 3239 C CA . PHE B 1 204 ? 8.13070 32.16239 -1.14238 1.000 43.16567 ? 204 PHE A CA 1 +ATOM 3240 C C . PHE B 1 204 ? 7.91690 33.64130 -0.87499 1.000 43.74482 ? 204 PHE A C 1 +ATOM 3241 O O . PHE B 1 204 ? 7.29438 34.02911 0.12168 1.000 35.68705 ? 204 PHE A O 1 +ATOM 3242 C CB . PHE B 1 204 ? 9.56758 31.77314 -0.80350 1.000 38.75475 ? 204 PHE A CB 1 +ATOM 3243 C CG . PHE B 1 204 ? 9.91323 31.93276 0.64479 1.000 33.60580 ? 204 PHE A CG 1 +ATOM 3244 C CD1 . PHE B 1 204 ? 9.59312 30.93336 1.55399 1.000 34.68158 ? 204 PHE A CD1 1 +ATOM 3245 C CD2 . PHE B 1 204 ? 10.59471 33.04945 1.08525 1.000 35.13653 ? 204 PHE A CD2 1 +ATOM 3246 C CE1 . PHE B 1 204 ? 9.91954 31.07905 2.88136 1.000 32.83529 ? 204 PHE A CE1 1 +ATOM 3247 C CE2 . PHE B 1 204 ? 10.93165 33.19747 2.40696 1.000 37.20991 ? 204 PHE A CE2 1 +ATOM 3248 C CZ . PHE B 1 204 ? 10.58958 32.20105 3.30856 1.000 32.00453 ? 204 PHE A CZ 1 +ATOM 3249 N N . ARG B 1 205 ? 8.45748 34.48003 -1.75819 1.000 31.55668 ? 205 ARG A N 1 +ATOM 3250 C CA . ARG B 1 205 ? 8.32967 35.92470 -1.62343 1.000 39.23252 ? 205 ARG A CA 1 +ATOM 3251 C C . ARG B 1 205 ? 6.86753 36.35496 -1.63494 1.000 40.76421 ? 205 ARG A C 1 +ATOM 3252 O O . ARG B 1 205 ? 6.45369 37.20688 -0.83635 1.000 38.50475 ? 205 ARG A O 1 +ATOM 3253 C CB . ARG B 1 205 ? 9.11582 36.60064 -2.75177 1.000 44.45691 ? 205 ARG A CB 1 +ATOM 3254 C CG . ARG B 1 205 ? 9.63355 38.00175 -2.43178 1.000 54.55636 ? 205 ARG A CG 1 +ATOM 3255 C CD . ARG B 1 205 ? 10.38050 38.61442 -3.62648 1.000 56.95675 ? 205 ARG A CD 1 +ATOM 3256 N NE . ARG B 1 205 ? 11.82729 38.38181 -3.60339 1.000 60.62990 ? 205 ARG A NE 1 +ATOM 3257 C CZ . ARG B 1 205 ? 12.45888 37.45686 -4.32368 1.000 63.56743 ? 205 ARG A CZ 1 +ATOM 3258 N NH1 . ARG B 1 205 ? 13.77672 37.33263 -4.23158 1.000 66.32080 ? 205 ARG A NH1 1 +ATOM 3259 N NH2 . ARG B 1 205 ? 11.77816 36.65455 -5.13376 1.000 60.76349 ? 205 ARG A NH2 1 +ATOM 3260 N N . ARG B 1 206 ? 6.06525 35.76680 -2.51462 1.000 35.64779 ? 206 ARG A N 1 +ATOM 3261 C CA . ARG B 1 206 ? 4.69454 36.22468 -2.70702 1.000 42.22042 ? 206 ARG A CA 1 +ATOM 3262 C C . ARG B 1 206 ? 3.71903 35.59728 -1.71317 1.000 43.12847 ? 206 ARG A C 1 +ATOM 3263 O O . ARG B 1 206 ? 2.95080 36.30984 -1.05624 1.000 38.02864 ? 206 ARG A O 1 +ATOM 3264 C CB . ARG B 1 206 ? 4.25062 35.93832 -4.15067 1.000 36.14583 ? 206 ARG A CB 1 +ATOM 3265 C CG . ARG B 1 206 ? 2.95728 36.61689 -4.50594 1.000 39.37348 ? 206 ARG A CG 1 +ATOM 3266 C CD . ARG B 1 206 ? 2.61079 36.50514 -5.97880 1.000 40.01451 ? 206 ARG A CD 1 +ATOM 3267 N NE . ARG B 1 206 ? 1.24030 36.96484 -6.18602 1.000 38.17159 ? 206 ARG A NE 1 +ATOM 3268 C CZ . ARG B 1 206 ? 0.49713 36.67906 -7.25149 1.000 35.65214 ? 206 ARG A CZ 1 +ATOM 3269 N NH1 . ARG B 1 206 ? 0.99005 35.93627 -8.22483 1.000 35.73888 ? 206 ARG A NH1 1 +ATOM 3270 N NH2 . ARG B 1 206 ? -0.74383 37.14001 -7.33414 1.000 41.22120 ? 206 ARG A NH2 1 +ATOM 3271 N N . ARG B 1 207 ? 3.75834 34.27037 -1.57433 1.000 35.49039 ? 207 ARG A N 1 +ATOM 3272 C CA A ARG B 1 207 ? 2.78098 33.56283 -0.75215 0.556 34.72182 ? 207 ARG A CA 1 +ATOM 3273 C CA B ARG B 1 207 ? 2.77825 33.56826 -0.75357 0.444 34.95365 ? 207 ARG A CA 1 +ATOM 3274 C C . ARG B 1 207 ? 3.13151 33.59668 0.72931 1.000 33.06070 ? 207 ARG A C 1 +ATOM 3275 O O . ARG B 1 207 ? 2.23359 33.54137 1.57413 1.000 32.13148 ? 207 ARG A O 1 +ATOM 3276 C CB A ARG B 1 207 ? 2.66023 32.10674 -1.20747 0.556 37.63602 ? 207 ARG A CB 1 +ATOM 3277 C CB B ARG B 1 207 ? 2.64234 32.11725 -1.22393 0.444 38.11010 ? 207 ARG A CB 1 +ATOM 3278 C CG A ARG B 1 207 ? 2.55796 31.91494 -2.71196 0.556 43.95986 ? 207 ARG A CG 1 +ATOM 3279 C CG B ARG B 1 207 ? 1.62454 31.89640 -2.34036 0.444 45.51286 ? 207 ARG A CG 1 +ATOM 3280 C CD A ARG B 1 207 ? 1.15118 32.17771 -3.21393 0.556 47.63986 ? 207 ARG A CD 1 +ATOM 3281 C CD B ARG B 1 207 ? 1.13633 30.45454 -2.34075 0.444 49.75084 ? 207 ARG A CD 1 +ATOM 3282 N NE A ARG B 1 207 ? 0.12502 31.63280 -2.32666 0.556 50.25913 ? 207 ARG A NE 1 +ATOM 3283 N NE B ARG B 1 207 ? 0.19930 30.15852 -3.42371 0.444 53.82693 ? 207 ARG A NE 1 +ATOM 3284 C CZ A ARG B 1 207 ? -0.33592 30.38573 -2.37886 0.556 52.19282 ? 207 ARG A CZ 1 +ATOM 3285 C CZ B ARG B 1 207 ? 0.55615 29.73028 -4.63083 0.444 52.62245 ? 207 ARG A CZ 1 +ATOM 3286 N NH1 A ARG B 1 207 ? 0.14125 29.53148 -3.27855 0.556 53.98540 ? 207 ARG A NH1 1 +ATOM 3287 N NH1 B ARG B 1 207 ? 1.83746 29.55046 -4.92247 0.444 51.61006 ? 207 ARG A NH1 1 +ATOM 3288 N NH2 A ARG B 1 207 ? -1.27422 29.99149 -1.52627 0.556 46.47880 ? 207 ARG A NH2 1 +ATOM 3289 N NH2 B ARG B 1 207 ? -0.36984 29.47934 -5.54836 0.444 51.88372 ? 207 ARG A NH2 1 +ATOM 3290 N N . PHE B 1 208 ? 4.41503 33.66340 1.07377 1.000 36.88331 ? 208 PHE A N 1 +ATOM 3291 C CA . PHE B 1 208 ? 4.78642 33.73207 2.48360 1.000 37.86079 ? 208 PHE A CA 1 +ATOM 3292 C C . PHE B 1 208 ? 5.11376 35.15734 2.90599 1.000 36.00250 ? 208 PHE A C 1 +ATOM 3293 O O . PHE B 1 208 ? 4.40563 35.73271 3.73990 1.000 36.00447 ? 208 PHE A O 1 +ATOM 3294 C CB . PHE B 1 208 ? 5.96557 32.79892 2.81442 1.000 35.91290 ? 208 PHE A CB 1 +ATOM 3295 C CG . PHE B 1 208 ? 6.42327 32.91079 4.25440 1.000 32.41938 ? 208 PHE A CG 1 +ATOM 3296 C CD1 . PHE B 1 208 ? 5.62176 32.42778 5.28463 1.000 35.15294 ? 208 PHE A CD1 1 +ATOM 3297 C CD2 . PHE B 1 208 ? 7.61412 33.54318 4.57547 1.000 32.38648 ? 208 PHE A CD2 1 +ATOM 3298 C CE1 . PHE B 1 208 ? 6.01588 32.55674 6.60981 1.000 31.92353 ? 208 PHE A CE1 1 +ATOM 3299 C CE2 . PHE B 1 208 ? 8.02178 33.66793 5.90267 1.000 30.60109 ? 208 PHE A CE2 1 +ATOM 3300 C CZ . PHE B 1 208 ? 7.21594 33.16572 6.91671 1.000 33.69478 ? 208 PHE A CZ 1 +ATOM 3301 N N . LEU B 1 209 ? 6.16089 35.75045 2.32491 1.000 32.20982 ? 209 LEU A N 1 +ATOM 3302 C CA . LEU B 1 209 ? 6.64667 37.03233 2.81436 1.000 34.46081 ? 209 LEU A CA 1 +ATOM 3303 C C . LEU B 1 209 ? 5.59272 38.12194 2.67203 1.000 33.17533 ? 209 LEU A C 1 +ATOM 3304 O O . LEU B 1 209 ? 5.27588 38.81284 3.64560 1.000 28.80392 ? 209 LEU A O 1 +ATOM 3305 C CB . LEU B 1 209 ? 7.92749 37.43246 2.09027 1.000 31.90348 ? 209 LEU A CB 1 +ATOM 3306 C CG . LEU B 1 209 ? 9.14899 36.57645 2.43770 1.000 32.83932 ? 209 LEU A CG 1 +ATOM 3307 C CD1 . LEU B 1 209 ? 10.35921 37.07414 1.63501 1.000 33.23461 ? 209 LEU A CD1 1 +ATOM 3308 C CD2 . LEU B 1 209 ? 9.41690 36.62154 3.95055 1.000 35.05285 ? 209 LEU A CD2 1 +ATOM 3309 N N . GLN B 1 210 ? 5.04275 38.29924 1.46804 1.000 28.23424 ? 210 GLN A N 1 +ATOM 3310 C CA . GLN B 1 210 ? 4.12922 39.42387 1.25732 1.000 30.44211 ? 210 GLN A CA 1 +ATOM 3311 C C . GLN B 1 210 ? 2.84637 39.25054 2.06672 1.000 29.47967 ? 210 GLN A C 1 +ATOM 3312 O O . GLN B 1 210 ? 2.40446 40.18152 2.75420 1.000 31.03936 ? 210 GLN A O 1 +ATOM 3313 C CB . GLN B 1 210 ? 3.82448 39.58391 -0.23845 1.000 32.64298 ? 210 GLN A CB 1 +ATOM 3314 N N . VAL B 1 211 ? 2.24721 38.05749 2.00918 1.000 28.65458 ? 211 VAL A N 1 +ATOM 3315 C CA . VAL B 1 211 ? 0.95478 37.81199 2.64881 1.000 36.16740 ? 211 VAL A CA 1 +ATOM 3316 C C . VAL B 1 211 ? 1.07530 37.90691 4.16252 1.000 32.41845 ? 211 VAL A C 1 +ATOM 3317 O O . VAL B 1 211 ? 0.22085 38.50387 4.84051 1.000 30.70599 ? 211 VAL A O 1 +ATOM 3318 C CB . VAL B 1 211 ? 0.41280 36.43543 2.21725 1.000 32.12177 ? 211 VAL A CB 1 +ATOM 3319 C CG1 . VAL B 1 211 ? -0.76698 36.00739 3.11236 1.000 31.69325 ? 211 VAL A CG1 1 +ATOM 3320 C CG2 . VAL B 1 211 ? -0.02503 36.48339 0.76571 1.000 37.60897 ? 211 VAL A CG2 1 +ATOM 3321 N N . CYS B 1 212 ? 2.13427 37.32301 4.71572 1.000 35.41423 ? 212 CYS A N 1 +ATOM 3322 C CA . CYS B 1 212 ? 2.20688 37.15861 6.15923 1.000 37.24150 ? 212 CYS A CA 1 +ATOM 3323 C C . CYS B 1 212 ? 2.67037 38.44205 6.81889 1.000 36.44588 ? 212 CYS A C 1 +ATOM 3324 O O . CYS B 1 212 ? 2.18616 38.80876 7.89760 1.000 35.10465 ? 212 CYS A O 1 +ATOM 3325 C CB . CYS B 1 212 ? 3.13857 35.98678 6.48687 1.000 38.49299 ? 212 CYS A CB 1 +ATOM 3326 S SG . CYS B 1 212 ? 2.29689 34.41075 6.21084 1.000 38.76137 ? 212 CYS A SG 1 +ATOM 3327 N N . VAL B 1 213 ? 3.58021 39.15432 6.16064 1.000 31.60514 ? 213 VAL A N 1 +ATOM 3328 C CA . VAL B 1 213 ? 4.00910 40.44051 6.68205 1.000 33.53823 ? 213 VAL A CA 1 +ATOM 3329 C C . VAL B 1 213 ? 2.87619 41.46540 6.60213 1.000 33.39304 ? 213 VAL A C 1 +ATOM 3330 O O . VAL B 1 213 ? 2.70004 42.28315 7.51744 1.000 29.68382 ? 213 VAL A O 1 +ATOM 3331 C CB . VAL B 1 213 ? 5.27884 40.90486 5.95225 1.000 36.74195 ? 213 VAL A CB 1 +ATOM 3332 C CG1 . VAL B 1 213 ? 5.61166 42.32952 6.30269 1.000 32.57634 ? 213 VAL A CG1 1 +ATOM 3333 C CG2 . VAL B 1 213 ? 6.45562 39.98300 6.34340 1.000 37.69599 ? 213 VAL A CG2 1 +ATOM 3334 N N . ASN B 1 214 ? 2.07684 41.43576 5.53125 1.000 27.30138 ? 214 ASN A N 1 +ATOM 3335 C CA . ASN B 1 214 ? 0.92079 42.33690 5.48494 1.000 30.00035 ? 214 ASN A CA 1 +ATOM 3336 C C . ASN B 1 214 ? -0.08954 41.98144 6.57167 1.000 29.63540 ? 214 ASN A C 1 +ATOM 3337 O O . ASN B 1 214 ? -0.66931 42.86993 7.21247 1.000 33.21777 ? 214 ASN A O 1 +ATOM 3338 C CB . ASN B 1 214 ? 0.24654 42.29436 4.11198 1.000 31.58879 ? 214 ASN A CB 1 +ATOM 3339 C CG . ASN B 1 214 ? -1.05618 43.10380 4.08366 1.000 32.90142 ? 214 ASN A CG 1 +ATOM 3340 O OD1 . ASN B 1 214 ? -1.04567 44.33552 4.16126 1.000 33.80480 ? 214 ASN A OD1 1 +ATOM 3341 N ND2 . ASN B 1 214 ? -2.18199 42.40355 3.98288 1.000 34.97717 ? 214 ASN A ND2 1 +ATOM 3342 N N . GLU B 1 215 ? -0.28934 40.68274 6.80798 1.000 28.62669 ? 215 GLU A N 1 +ATOM 3343 C CA . GLU B 1 215 ? -1.17708 40.23727 7.87978 1.000 32.85701 ? 215 GLU A CA 1 +ATOM 3344 C C . GLU B 1 215 ? -0.72683 40.77270 9.23372 1.000 32.39113 ? 215 GLU A C 1 +ATOM 3345 O O . GLU B 1 215 ? -1.52351 41.33588 9.99180 1.000 33.04053 ? 215 GLU A O 1 +ATOM 3346 C CB . GLU B 1 215 ? -1.22576 38.71329 7.89137 1.000 36.95425 ? 215 GLU A CB 1 +ATOM 3347 C CG . GLU B 1 215 ? -2.16445 38.13620 8.91458 1.000 52.15612 ? 215 GLU A CG 1 +ATOM 3348 C CD . GLU B 1 215 ? -3.43314 37.62430 8.29327 1.000 63.69471 ? 215 GLU A CD 1 +ATOM 3349 O OE1 . GLU B 1 215 ? -3.94770 36.60563 8.77617 1.000 70.10747 ? 215 GLU A OE1 1 +ATOM 3350 O OE2 . GLU B 1 215 ? -3.91799 38.24026 7.32262 1.000 73.73108 ? 215 GLU A OE2 1 +ATOM 3351 N N . ILE B 1 216 ? 0.55236 40.60893 9.55870 1.000 28.45003 ? 216 ILE A N 1 +ATOM 3352 C CA . ILE B 1 216 ? 1.05538 41.11684 10.83422 1.000 25.20219 ? 216 ILE A CA 1 +ATOM 3353 C C . ILE B 1 216 ? 0.86423 42.63366 10.92655 1.000 29.14635 ? 216 ILE A C 1 +ATOM 3354 O O . ILE B 1 216 ? 0.41039 43.15875 11.95042 1.000 27.96597 ? 216 ILE A O 1 +ATOM 3355 C CB . ILE B 1 216 ? 2.52708 40.70592 11.01720 1.000 26.15569 ? 216 ILE A CB 1 +ATOM 3356 C CG1 . ILE B 1 216 ? 2.60527 39.18605 11.21515 1.000 30.45318 ? 216 ILE A CG1 1 +ATOM 3357 C CG2 . ILE B 1 216 ? 3.16672 41.43264 12.19541 1.000 29.08815 ? 216 ILE A CG2 1 +ATOM 3358 C CD1 . ILE B 1 216 ? 4.03956 38.65424 11.46448 1.000 27.93692 ? 216 ILE A CD1 1 +ATOM 3359 N N . ASN B 1 217 ? 1.19449 43.35951 9.85477 1.000 31.08974 ? 217 ASN A N 1 +ATOM 3360 C CA . ASN B 1 217 ? 1.12116 44.81943 9.91535 1.000 32.66456 ? 217 ASN A CA 1 +ATOM 3361 C C . ASN B 1 217 ? -0.30892 45.30892 10.06103 1.000 33.71810 ? 217 ASN A C 1 +ATOM 3362 O O . ASN B 1 217 ? -0.54552 46.41612 10.57900 1.000 32.09329 ? 217 ASN A O 1 +ATOM 3363 C CB . ASN B 1 217 ? 1.72828 45.43836 8.65167 1.000 29.30069 ? 217 ASN A CB 1 +ATOM 3364 C CG . ASN B 1 217 ? 3.22616 45.59161 8.73143 1.000 30.77788 ? 217 ASN A CG 1 +ATOM 3365 O OD1 . ASN B 1 217 ? 3.75532 46.12444 9.69741 1.000 34.53113 ? 217 ASN A OD1 1 +ATOM 3366 N ND2 . ASN B 1 217 ? 3.91759 45.13122 7.70051 1.000 32.36053 ? 217 ASN A ND2 1 +ATOM 3367 N N . SER B 1 218 ? -1.26956 44.54381 9.55449 1.000 29.77251 ? 218 SER A N 1 +ATOM 3368 C CA . SER B 1 218 ? -2.63297 45.04495 9.49669 1.000 35.21580 ? 218 SER A CA 1 +ATOM 3369 C C . SER B 1 218 ? -3.51069 44.49382 10.61138 1.000 35.87760 ? 218 SER A C 1 +ATOM 3370 O O . SER B 1 218 ? -4.57389 45.06092 10.87903 1.000 38.41973 ? 218 SER A O 1 +ATOM 3371 C CB . SER B 1 218 ? -3.24817 44.73783 8.12297 1.000 35.81478 ? 218 SER A CB 1 +ATOM 3372 O OG . SER B 1 218 ? -3.30060 43.34914 7.86124 1.000 49.19421 ? 218 SER A OG 1 +ATOM 3373 N N . ARG B 1 219 ? -3.07738 43.43436 11.29790 1.000 34.06620 ? 219 ARG A N 1 +ATOM 3374 C CA A ARG B 1 219 ? -3.92949 42.73691 12.24807 0.475 37.91803 ? 219 ARG A CA 1 +ATOM 3375 C CA B ARG B 1 219 ? -3.94110 42.76253 12.25535 0.525 37.78924 ? 219 ARG A CA 1 +ATOM 3376 C C . ARG B 1 219 ? -3.32619 42.58448 13.63741 1.000 37.98777 ? 219 ARG A C 1 +ATOM 3377 O O . ARG B 1 219 ? -3.96546 41.97433 14.50400 1.000 40.49206 ? 219 ARG A O 1 +ATOM 3378 C CB A ARG B 1 219 ? -4.28852 41.34113 11.70912 0.475 38.74021 ? 219 ARG A CB 1 +ATOM 3379 C CB B ARG B 1 219 ? -4.36683 41.39323 11.69863 0.525 39.27741 ? 219 ARG A CB 1 +ATOM 3380 C CG A ARG B 1 219 ? -4.64483 41.33067 10.23313 0.475 43.38005 ? 219 ARG A CG 1 +ATOM 3381 C CG B ARG B 1 219 ? -5.30878 41.51092 10.50265 0.525 43.50170 ? 219 ARG A CG 1 +ATOM 3382 C CD A ARG B 1 219 ? -6.01375 40.73281 9.99557 0.475 47.36804 ? 219 ARG A CD 1 +ATOM 3383 C CD B ARG B 1 219 ? -5.76082 40.15746 9.98077 0.525 48.15137 ? 219 ARG A CD 1 +ATOM 3384 N NE A ARG B 1 219 ? -7.08131 41.53172 10.58781 0.475 49.74669 ? 219 ARG A NE 1 +ATOM 3385 N NE B ARG B 1 219 ? -7.06990 40.24468 9.33626 0.525 50.05778 ? 219 ARG A NE 1 +ATOM 3386 C CZ A ARG B 1 219 ? -8.37142 41.34766 10.32947 0.475 50.87777 ? 219 ARG A CZ 1 +ATOM 3387 C CZ B ARG B 1 219 ? -7.28442 40.04271 8.03954 0.525 51.63946 ? 219 ARG A CZ 1 +ATOM 3388 N NH1 A ARG B 1 219 ? -9.28435 42.11041 10.91168 0.475 48.60602 ? 219 ARG A NH1 1 +ATOM 3389 N NH1 B ARG B 1 219 ? -8.51046 40.15026 7.54746 0.525 54.27891 ? 219 ARG A NH1 1 +ATOM 3390 N NH2 A ARG B 1 219 ? -8.74879 40.39283 9.48887 0.475 51.79230 ? 219 ARG A NH2 1 +ATOM 3391 N NH2 B ARG B 1 219 ? -6.27692 39.73185 7.23323 0.525 44.92783 ? 219 ARG A NH2 1 +ATOM 3392 N N . THR B 1 220 ? -2.12470 43.09120 13.87527 1.000 32.43427 ? 220 THR A N 1 +ATOM 3393 C CA . THR B 1 220 ? -1.43426 42.96438 15.14972 1.000 29.09058 ? 220 THR A CA 1 +ATOM 3394 C C . THR B 1 220 ? -0.89328 44.31928 15.56196 1.000 33.37842 ? 220 THR A C 1 +ATOM 3395 O O . THR B 1 220 ? -0.89791 45.26769 14.77159 1.000 32.92032 ? 220 THR A O 1 +ATOM 3396 C CB . THR B 1 220 ? -0.27842 41.95605 15.05741 1.000 32.67192 ? 220 THR A CB 1 +ATOM 3397 O OG1 . THR B 1 220 ? 0.87295 42.60274 14.50175 1.000 30.69368 ? 220 THR A OG1 1 +ATOM 3398 C CG2 . THR B 1 220 ? -0.67844 40.71084 14.22656 1.000 30.20368 ? 220 THR A CG2 1 +ATOM 3399 N N . PRO B 1 221 ? -0.40607 44.45042 16.79933 1.000 30.45736 ? 221 PRO A N 1 +ATOM 3400 C CA . PRO B 1 221 ? 0.27208 45.69472 17.19280 1.000 30.75281 ? 221 PRO A CA 1 +ATOM 3401 C C . PRO B 1 221 ? 1.71745 45.78920 16.72367 1.000 35.59441 ? 221 PRO A C 1 +ATOM 3402 O O . PRO B 1 221 ? 2.40295 46.75814 17.06416 1.000 32.76954 ? 221 PRO A O 1 +ATOM 3403 C CB . PRO B 1 221 ? 0.19689 45.65418 18.72666 1.000 30.99956 ? 221 PRO A CB 1 +ATOM 3404 C CG . PRO B 1 221 ? 0.20920 44.17649 19.04295 1.000 36.69981 ? 221 PRO A CG 1 +ATOM 3405 C CD . PRO B 1 221 ? -0.60044 43.54101 17.94832 1.000 31.82279 ? 221 PRO A CD 1 +ATOM 3406 N N . MET B 1 222 ? 2.20984 44.81443 15.96485 1.000 29.14960 ? 222 MET A N 1 +ATOM 3407 C CA . MET B 1 222 ? 3.56933 44.84955 15.45907 1.000 27.25716 ? 222 MET A CA 1 +ATOM 3408 C C . MET B 1 222 ? 3.59899 45.51080 14.08589 1.000 29.90359 ? 222 MET A C 1 +ATOM 3409 O O . MET B 1 222 ? 2.73257 45.26077 13.24443 1.000 34.13688 ? 222 MET A O 1 +ATOM 3410 C CB . MET B 1 222 ? 4.13062 43.42762 15.35121 1.000 26.21784 ? 222 MET A CB 1 +ATOM 3411 C CG . MET B 1 222 ? 5.57837 43.38435 14.91134 1.000 28.24540 ? 222 MET A CG 1 +ATOM 3412 S SD . MET B 1 222 ? 6.10729 41.65082 14.81677 1.000 33.52398 ? 222 MET A SD 1 +ATOM 3413 C CE . MET B 1 222 ? 6.17829 41.22242 16.54874 1.000 33.11952 ? 222 MET A CE 1 +ATOM 3414 N N . ARG B 1 223 ? 4.59738 46.36235 13.86465 1.000 31.06925 ? 223 ARG A N 1 +ATOM 3415 C CA . ARG B 1 223 ? 4.87282 46.89229 12.53997 1.000 27.86856 ? 223 ARG A CA 1 +ATOM 3416 C C . ARG B 1 223 ? 6.20713 46.31982 12.08446 1.000 28.87724 ? 223 ARG A C 1 +ATOM 3417 O O . ARG B 1 223 ? 7.20992 46.42859 12.79928 1.000 33.10545 ? 223 ARG A O 1 +ATOM 3418 C CB . ARG B 1 223 ? 4.88919 48.42201 12.53945 1.000 32.04631 ? 223 ARG A CB 1 +ATOM 3419 C CG . ARG B 1 223 ? 3.51987 49.04681 12.83676 1.000 32.07152 ? 223 ARG A CG 1 +ATOM 3420 C CD . ARG B 1 223 ? 2.45041 48.57739 11.87179 1.000 36.89976 ? 223 ARG A CD 1 +ATOM 3421 N NE . ARG B 1 223 ? 1.12808 49.08038 12.23813 1.000 39.87283 ? 223 ARG A NE 1 +ATOM 3422 C CZ . ARG B 1 223 ? 0.26555 48.43922 13.02249 1.000 42.24248 ? 223 ARG A CZ 1 +ATOM 3423 N NH1 . ARG B 1 223 ? 0.57879 47.24828 13.54084 1.000 34.55497 ? 223 ARG A NH1 1 +ATOM 3424 N NH2 . ARG B 1 223 ? -0.91504 48.99098 13.28558 1.000 39.83338 ? 223 ARG A NH2 1 +ATOM 3425 N N . LEU B 1 224 ? 6.20495 45.71001 10.89943 1.000 30.03996 ? 224 LEU A N 1 +ATOM 3426 C CA . LEU B 1 224 ? 7.23143 44.75398 10.49924 1.000 34.34296 ? 224 LEU A CA 1 +ATOM 3427 C C . LEU B 1 224 ? 7.65122 44.98140 9.05618 1.000 33.20905 ? 224 LEU A C 1 +ATOM 3428 O O . LEU B 1 224 ? 6.79432 45.15794 8.18461 1.000 28.99012 ? 224 LEU A O 1 +ATOM 3429 C CB . LEU B 1 224 ? 6.69361 43.32483 10.62966 1.000 31.09639 ? 224 LEU A CB 1 +ATOM 3430 C CG . LEU B 1 224 ? 7.50074 42.14697 10.08199 1.000 28.81744 ? 224 LEU A CG 1 +ATOM 3431 C CD1 . LEU B 1 224 ? 8.74177 41.95417 10.93744 1.000 29.31741 ? 224 LEU A CD1 1 +ATOM 3432 C CD2 . LEU B 1 224 ? 6.61976 40.88725 10.06651 1.000 29.52565 ? 224 LEU A CD2 1 +ATOM 3433 N N . SER B 1 225 ? 8.96376 44.90730 8.80388 1.000 31.46138 ? 225 SER A N 1 +ATOM 3434 C CA . SER B 1 225 ? 9.50976 44.82420 7.45565 1.000 31.67522 ? 225 SER A CA 1 +ATOM 3435 C C . SER B 1 225 ? 10.36886 43.57470 7.30850 1.000 41.95206 ? 225 SER A C 1 +ATOM 3436 O O . SER B 1 225 ? 10.99203 43.12274 8.27761 1.000 34.02470 ? 225 SER A O 1 +ATOM 3437 C CB . SER B 1 225 ? 10.35965 46.03801 7.10882 1.000 32.25718 ? 225 SER A CB 1 +ATOM 3438 O OG . SER B 1 225 ? 9.61403 47.21202 7.27562 1.000 40.35942 ? 225 SER A OG 1 +ATOM 3439 N N . TYR B 1 226 ? 10.38749 43.03092 6.08584 1.000 42.32622 ? 226 TYR A N 1 +ATOM 3440 C CA . TYR B 1 226 ? 11.27393 41.94027 5.68502 1.000 48.19079 ? 226 TYR A CA 1 +ATOM 3441 C C . TYR B 1 226 ? 12.26844 42.42499 4.63493 1.000 63.43417 ? 226 TYR A C 1 +ATOM 3442 O O . TYR B 1 226 ? 11.96028 43.30618 3.82540 1.000 58.79776 ? 226 TYR A O 1 +ATOM 3443 C CB . TYR B 1 226 ? 10.48464 40.73791 5.15418 1.000 48.37519 ? 226 TYR A CB 1 +ATOM 3444 C CG . TYR B 1 226 ? 9.86499 40.84232 3.76204 1.000 49.93720 ? 226 TYR A CG 1 +ATOM 3445 C CD1 . TYR B 1 226 ? 10.63844 40.71455 2.60252 1.000 50.44735 ? 226 TYR A CD1 1 +ATOM 3446 C CD2 . TYR B 1 226 ? 8.49235 40.98597 3.60880 1.000 47.52506 ? 226 TYR A CD2 1 +ATOM 3447 C CE1 . TYR B 1 226 ? 10.05919 40.78997 1.33982 1.000 44.35106 ? 226 TYR A CE1 1 +ATOM 3448 C CE2 . TYR B 1 226 ? 7.90618 41.04665 2.35267 1.000 41.04183 ? 226 TYR A CE2 1 +ATOM 3449 C CZ . TYR B 1 226 ? 8.69466 40.94201 1.22208 1.000 49.06548 ? 226 TYR A CZ 1 +ATOM 3450 O OH . TYR B 1 226 ? 8.09969 41.00380 -0.02344 1.000 56.17838 ? 226 TYR A OH 1 +ATOM 3451 N N . ILE B 1 227 ? 13.47324 41.84673 4.66459 1.000 62.13298 ? 227 ILE A N 1 +ATOM 3452 C CA A ILE B 1 227 ? 14.58704 42.25546 3.80163 0.564 60.34898 ? 227 ILE A CA 1 +ATOM 3453 C CA B ILE B 1 227 ? 14.54967 42.24285 3.76305 0.436 60.41527 ? 227 ILE A CA 1 +ATOM 3454 C C . ILE B 1 227 ? 15.44271 41.03319 3.50118 1.000 59.03703 ? 227 ILE A C 1 +ATOM 3455 O O . ILE B 1 227 ? 15.88629 40.34771 4.42727 1.000 42.49155 ? 227 ILE A O 1 +ATOM 3456 C CB A ILE B 1 227 ? 15.47401 43.34180 4.44437 0.564 60.87149 ? 227 ILE A CB 1 +ATOM 3457 C CB B ILE B 1 227 ? 15.33152 43.44637 4.33134 0.436 61.05555 ? 227 ILE A CB 1 +ATOM 3458 C CG1 A ILE B 1 227 ? 14.67888 44.60882 4.77580 0.564 60.52465 ? 227 ILE A CG1 1 +ATOM 3459 C CG1 B ILE B 1 227 ? 16.82269 43.36534 4.02758 0.436 61.15048 ? 227 ILE A CG1 1 +ATOM 3460 C CG2 A ILE B 1 227 ? 16.66107 43.65793 3.54569 0.564 61.46791 ? 227 ILE A CG2 1 +ATOM 3461 C CG2 B ILE B 1 227 ? 15.10593 43.59229 5.83668 0.436 61.19655 ? 227 ILE A CG2 1 +ATOM 3462 C CD1 A ILE B 1 227 ? 14.28213 44.70685 6.23392 0.564 59.43162 ? 227 ILE A CD1 1 +ATOM 3463 C CD1 B ILE B 1 227 ? 17.59212 44.44234 4.74424 0.436 60.03135 ? 227 ILE A CD1 1 +ATOM 3464 N N . GLU B 1 228 ? 15.70877 40.78043 2.22285 1.000 63.49065 ? 228 GLU A N 1 +ATOM 3465 C CA . GLU B 1 228 ? 16.41394 39.58315 1.78213 1.000 59.12180 ? 228 GLU A CA 1 +ATOM 3466 C C . GLU B 1 228 ? 17.92681 39.75244 1.80699 1.000 62.93095 ? 228 GLU A C 1 +ATOM 3467 O O . GLU B 1 228 ? 18.46151 40.83651 1.55543 1.000 70.60385 ? 228 GLU A O 1 +ATOM 3468 C CB . GLU B 1 228 ? 15.96380 39.21109 0.37488 1.000 56.25056 ? 228 GLU A CB 1 +ATOM 3469 C CG . GLU B 1 228 ? 14.46518 39.08074 0.28029 1.000 45.61734 ? 228 GLU A CG 1 +ATOM 3470 C CD . GLU B 1 228 ? 13.98946 38.70048 -1.10509 1.000 60.40782 ? 228 GLU A CD 1 +ATOM 3471 O OE1 . GLU B 1 228 ? 13.10852 39.41231 -1.63959 1.000 57.04508 ? 228 GLU A OE1 1 +ATOM 3472 O OE2 . GLU B 1 228 ? 14.48809 37.68768 -1.64935 1.000 66.03679 ? 228 GLU A OE2 1 +ATOM 3473 N N . LYS B 1 229 ? 18.61610 38.64951 2.09549 1.000 43.23361 ? 229 LYS A N 1 +ATOM 3474 C CA . LYS B 1 229 ? 20.06570 38.61173 2.13965 1.000 51.30175 ? 229 LYS A CA 1 +ATOM 3475 C C . LYS B 1 229 ? 20.55649 37.54524 1.17259 1.000 55.28866 ? 229 LYS A C 1 +ATOM 3476 O O . LYS B 1 229 ? 19.92647 36.49078 1.02494 1.000 49.63201 ? 229 LYS A O 1 +ATOM 3477 C CB . LYS B 1 229 ? 20.56859 38.32342 3.54927 1.000 54.62812 ? 229 LYS A CB 1 +ATOM 3478 C CG . LYS B 1 229 ? 20.47323 39.50094 4.50862 1.000 53.81402 ? 229 LYS A CG 1 +ATOM 3479 C CD . LYS B 1 229 ? 20.65224 40.82878 3.78622 1.000 53.89631 ? 229 LYS A CD 1 +ATOM 3480 C CE . LYS B 1 229 ? 20.31655 42.00676 4.69076 1.000 59.36949 ? 229 LYS A CE 1 +ATOM 3481 N NZ . LYS B 1 229 ? 20.32582 43.27435 3.91453 1.000 59.36121 ? 229 LYS A NZ 1 +ATOM 3482 N N . LYS B 1 230 ? 21.68446 37.83172 0.52494 1.000 58.23814 ? 230 LYS A N 1 +ATOM 3483 C CA . LYS B 1 230 ? 22.21530 37.03297 -0.56627 1.000 54.28257 ? 230 LYS A CA 1 +ATOM 3484 C C . LYS B 1 230 ? 23.60626 36.51868 -0.23641 1.000 62.66053 ? 230 LYS A C 1 +ATOM 3485 O O . LYS B 1 230 ? 24.34575 37.11736 0.55126 1.000 64.10864 ? 230 LYS A O 1 +ATOM 3486 C CB . LYS B 1 230 ? 22.29260 37.84826 -1.86619 1.000 58.77865 ? 230 LYS A CB 1 +ATOM 3487 C CG . LYS B 1 230 ? 20.97529 38.02583 -2.60703 1.000 62.69781 ? 230 LYS A CG 1 +ATOM 3488 C CD . LYS B 1 230 ? 20.63664 36.78996 -3.42763 1.000 66.79680 ? 230 LYS A CD 1 +ATOM 3489 C CE . LYS B 1 230 ? 19.64961 37.10840 -4.56194 1.000 69.84498 ? 230 LYS A CE 1 +ATOM 3490 N NZ . LYS B 1 230 ? 20.27082 37.66102 -5.79775 1.000 64.01889 ? 230 LYS A NZ 1 +ATOM 3491 N N . LYS B 1 231 ? 23.94433 35.38991 -0.85231 1.000 63.61447 ? 231 LYS A N 1 +ATOM 3492 C CA . LYS B 1 231 ? 25.32624 34.95523 -1.03351 1.000 64.96211 ? 231 LYS A CA 1 +ATOM 3493 C C . LYS B 1 231 ? 25.38726 34.50081 -2.48735 1.000 67.36717 ? 231 LYS A C 1 +ATOM 3494 O O . LYS B 1 231 ? 24.88984 33.42229 -2.82508 1.000 66.55022 ? 231 LYS A O 1 +ATOM 3495 C CB . LYS B 1 231 ? 25.71856 33.84432 -0.06182 1.000 62.91251 ? 231 LYS A CB 1 +ATOM 3496 N N . GLY B 1 232 ? 25.94973 35.33913 -3.34988 1.000 68.90590 ? 232 GLY A N 1 +ATOM 3497 C CA . GLY B 1 232 ? 25.93908 35.02385 -4.76789 1.000 67.99034 ? 232 GLY A CA 1 +ATOM 3498 C C . GLY B 1 232 ? 24.53024 35.12646 -5.31988 1.000 66.91395 ? 232 GLY A C 1 +ATOM 3499 O O . GLY B 1 232 ? 23.80428 36.08805 -5.04624 1.000 70.68523 ? 232 GLY A O 1 +ATOM 3500 N N . ARG B 1 233 ? 24.12901 34.12442 -6.10024 1.000 60.74023 ? 233 ARG A N 1 +ATOM 3501 C CA . ARG B 1 233 ? 22.81798 34.10243 -6.73769 1.000 58.25037 ? 233 ARG A CA 1 +ATOM 3502 C C . ARG B 1 233 ? 21.74635 33.41522 -5.89515 1.000 57.04647 ? 233 ARG A C 1 +ATOM 3503 O O . ARG B 1 233 ? 20.60592 33.28447 -6.35537 1.000 61.81532 ? 233 ARG A O 1 +ATOM 3504 C CB . ARG B 1 233 ? 22.90918 33.41606 -8.10484 1.000 58.69060 ? 233 ARG A CB 1 +ATOM 3505 N N . GLN B 1 234 ? 22.07161 32.97917 -4.68282 1.000 44.12329 ? 234 GLN A N 1 +ATOM 3506 C CA . GLN B 1 234 ? 21.11402 32.31661 -3.80827 1.000 44.64958 ? 234 GLN A CA 1 +ATOM 3507 C C . GLN B 1 234 ? 20.72218 33.24970 -2.66935 1.000 36.34206 ? 234 GLN A C 1 +ATOM 3508 O O . GLN B 1 234 ? 21.59165 33.79770 -1.97898 1.000 40.93664 ? 234 GLN A O 1 +ATOM 3509 C CB . GLN B 1 234 ? 21.68773 31.00858 -3.25220 1.000 51.22913 ? 234 GLN A CB 1 +ATOM 3510 N N . THR B 1 235 ? 19.41851 33.46276 -2.50273 1.000 43.83925 ? 235 THR A N 1 +ATOM 3511 C CA . THR B 1 235 ? 18.92424 34.11651 -1.29709 1.000 43.68563 ? 235 THR A CA 1 +ATOM 3512 C C . THR B 1 235 ? 18.95920 33.10912 -0.16094 1.000 32.97622 ? 235 THR A C 1 +ATOM 3513 O O . THR B 1 235 ? 18.39038 32.02306 -0.27044 1.000 42.14310 ? 235 THR A O 1 +ATOM 3514 C CB . THR B 1 235 ? 17.49473 34.63151 -1.47241 1.000 55.18777 ? 235 THR A CB 1 +ATOM 3515 O OG1 . THR B 1 235 ? 16.68839 33.62545 -2.09713 1.000 61.51099 ? 235 THR A OG1 1 +ATOM 3516 C CG2 . THR B 1 235 ? 17.47818 35.88727 -2.28408 1.000 54.62149 ? 235 THR A CG2 1 +ATOM 3517 N N . THR B 1 236 ? 19.63492 33.46164 0.92258 1.000 33.77457 ? 236 THR A N 1 +ATOM 3518 C CA . THR B 1 236 ? 19.84075 32.51245 2.00574 1.000 36.08715 ? 236 THR A CA 1 +ATOM 3519 C C . THR B 1 236 ? 19.00892 32.78506 3.24779 1.000 33.52897 ? 236 THR A C 1 +ATOM 3520 O O . THR B 1 236 ? 18.61051 31.83667 3.92508 1.000 31.10399 ? 236 THR A O 1 +ATOM 3521 C CB . THR B 1 236 ? 21.31288 32.49409 2.40453 1.000 40.04597 ? 236 THR A CB 1 +ATOM 3522 O OG1 . THR B 1 236 ? 21.70257 33.82119 2.75676 1.000 44.57118 ? 236 THR A OG1 1 +ATOM 3523 C CG2 . THR B 1 236 ? 22.14478 32.03233 1.22549 1.000 41.99075 ? 236 THR A CG2 1 +ATOM 3524 N N . HIS B 1 237 ? 18.73462 34.04169 3.58410 1.000 31.72254 ? 237 HIS A N 1 +ATOM 3525 C CA . HIS B 1 237 ? 17.92310 34.27605 4.76335 1.000 32.53531 ? 237 HIS A CA 1 +ATOM 3526 C C . HIS B 1 237 ? 17.16295 35.57860 4.59771 1.000 35.95409 ? 237 HIS A C 1 +ATOM 3527 O O . HIS B 1 237 ? 17.46792 36.39504 3.72508 1.000 36.51387 ? 237 HIS A O 1 +ATOM 3528 C CB . HIS B 1 237 ? 18.77184 34.30812 6.02965 1.000 34.00214 ? 237 HIS A CB 1 +ATOM 3529 C CG . HIS B 1 237 ? 19.94657 35.22962 5.95647 1.000 49.70040 ? 237 HIS A CG 1 +ATOM 3530 N ND1 . HIS B 1 237 ? 21.06492 34.95042 5.20082 1.000 54.44222 ? 237 HIS A ND1 1 +ATOM 3531 C CD2 . HIS B 1 237 ? 20.18678 36.41551 6.56255 1.000 51.66729 ? 237 HIS A CD2 1 +ATOM 3532 C CE1 . HIS B 1 237 ? 21.94260 35.92684 5.34088 1.000 58.00269 ? 237 HIS A CE1 1 +ATOM 3533 N NE2 . HIS B 1 237 ? 21.43426 36.82777 6.16274 1.000 56.12185 ? 237 HIS A NE2 1 +ATOM 3534 N N . ILE B 1 238 ? 16.16500 35.74590 5.46040 1.000 33.42762 ? 238 ILE A N 1 +ATOM 3535 C CA . ILE B 1 238 ? 15.33693 36.94854 5.52936 1.000 33.00979 ? 238 ILE A CA 1 +ATOM 3536 C C . ILE B 1 238 ? 15.62700 37.62965 6.85613 1.000 37.58705 ? 238 ILE A C 1 +ATOM 3537 O O . ILE B 1 238 ? 15.65304 36.97273 7.90477 1.000 36.59455 ? 238 ILE A O 1 +ATOM 3538 C CB . ILE B 1 238 ? 13.84263 36.60558 5.41181 1.000 30.59102 ? 238 ILE A CB 1 +ATOM 3539 C CG1 . ILE B 1 238 ? 13.55128 35.75689 4.17772 1.000 30.95502 ? 238 ILE A CG1 1 +ATOM 3540 C CG2 . ILE B 1 238 ? 12.99480 37.89220 5.38445 1.000 33.84503 ? 238 ILE A CG2 1 +ATOM 3541 C CD1 . ILE B 1 238 ? 13.99736 36.40416 2.87941 1.000 36.96331 ? 238 ILE A CD1 1 +ATOM 3542 N N . VAL B 1 239 ? 15.84222 38.94162 6.82544 1.000 33.39446 ? 239 VAL A N 1 +ATOM 3543 C CA . VAL B 1 239 ? 15.98908 39.70999 8.05150 1.000 39.11361 ? 239 VAL A CA 1 +ATOM 3544 C C . VAL B 1 239 ? 14.65144 40.38355 8.30888 1.000 47.61792 ? 239 VAL A C 1 +ATOM 3545 O O . VAL B 1 239 ? 14.07165 40.99072 7.39973 1.000 50.52863 ? 239 VAL A O 1 +ATOM 3546 C CB . VAL B 1 239 ? 17.14240 40.72279 7.94780 1.000 41.32972 ? 239 VAL A CB 1 +ATOM 3547 C CG1 . VAL B 1 239 ? 17.33007 41.48647 9.26523 1.000 39.70443 ? 239 VAL A CG1 1 +ATOM 3548 C CG2 . VAL B 1 239 ? 18.42560 40.00040 7.57556 1.000 45.87383 ? 239 VAL A CG2 1 +ATOM 3549 N N . PHE B 1 240 ? 14.12010 40.21067 9.51291 1.000 31.45609 ? 240 PHE A N 1 +ATOM 3550 C CA . PHE B 1 240 ? 12.87410 40.85465 9.91221 1.000 35.90723 ? 240 PHE A CA 1 +ATOM 3551 C C . PHE B 1 240 ? 13.18116 41.92037 10.94697 1.000 39.30732 ? 240 PHE A C 1 +ATOM 3552 O O . PHE B 1 240 ? 13.89865 41.66388 11.91427 1.000 33.57994 ? 240 PHE A O 1 +ATOM 3553 C CB . PHE B 1 240 ? 11.88434 39.83729 10.48293 1.000 33.43261 ? 240 PHE A CB 1 +ATOM 3554 C CG . PHE B 1 240 ? 11.47150 38.78298 9.50703 1.000 34.27223 ? 240 PHE A CG 1 +ATOM 3555 C CD1 . PHE B 1 240 ? 10.40061 38.99505 8.65074 1.000 28.92276 ? 240 PHE A CD1 1 +ATOM 3556 C CD2 . PHE B 1 240 ? 12.14082 37.55917 9.45750 1.000 31.21889 ? 240 PHE A CD2 1 +ATOM 3557 C CE1 . PHE B 1 240 ? 10.00095 38.02157 7.75057 1.000 31.33246 ? 240 PHE A CE1 1 +ATOM 3558 C CE2 . PHE B 1 240 ? 11.75470 36.59432 8.55953 1.000 29.08530 ? 240 PHE A CE2 1 +ATOM 3559 C CZ . PHE B 1 240 ? 10.67766 36.80420 7.70927 1.000 33.91790 ? 240 PHE A CZ 1 +ATOM 3560 N N . SER B 1 241 ? 12.65143 43.12607 10.74335 1.000 33.03472 ? 241 SER A N 1 +ATOM 3561 C CA A SER B 1 241 ? 12.82403 44.22342 11.67851 0.496 31.20460 ? 241 SER A CA 1 +ATOM 3562 C CA B SER B 1 241 ? 12.82525 44.21614 11.68799 0.504 31.08730 ? 241 SER A CA 1 +ATOM 3563 C C . SER B 1 241 ? 11.44885 44.68107 12.13139 1.000 31.53570 ? 241 SER A C 1 +ATOM 3564 O O . SER B 1 241 ? 10.55174 44.86282 11.29854 1.000 29.49314 ? 241 SER A O 1 +ATOM 3565 C CB A SER B 1 241 ? 13.58164 45.38177 11.03222 0.496 33.28442 ? 241 SER A CB 1 +ATOM 3566 C CB B SER B 1 241 ? 13.62287 45.37307 11.07136 0.504 33.46149 ? 241 SER A CB 1 +ATOM 3567 O OG A SER B 1 241 ? 13.26494 46.59090 11.68221 0.496 30.33020 ? 241 SER A OG 1 +ATOM 3568 O OG B SER B 1 241 ? 15.01368 45.07145 11.03290 0.504 36.02321 ? 241 SER A OG 1 +ATOM 3569 N N . PHE B 1 242 ? 11.27180 44.84948 13.43856 1.000 33.49825 ? 242 PHE A N 1 +ATOM 3570 C CA . PHE B 1 242 ? 9.94272 45.22038 13.89546 1.000 36.83388 ? 242 PHE A CA 1 +ATOM 3571 C C . PHE B 1 242 ? 10.00944 46.11470 15.11839 1.000 27.12260 ? 242 PHE A C 1 +ATOM 3572 O O . PHE B 1 242 ? 11.00268 46.16622 15.84477 1.000 30.84406 ? 242 PHE A O 1 +ATOM 3573 C CB . PHE B 1 242 ? 9.06228 43.99477 14.19383 1.000 32.03400 ? 242 PHE A CB 1 +ATOM 3574 C CG . PHE B 1 242 ? 9.57563 43.10547 15.31064 1.000 31.83175 ? 242 PHE A CG 1 +ATOM 3575 C CD1 . PHE B 1 242 ? 9.19859 43.32243 16.63696 1.000 34.78267 ? 242 PHE A CD1 1 +ATOM 3576 C CD2 . PHE B 1 242 ? 10.40854 42.02736 15.02331 1.000 31.20718 ? 242 PHE A CD2 1 +ATOM 3577 C CE1 . PHE B 1 242 ? 9.67092 42.49799 17.66088 1.000 31.32343 ? 242 PHE A CE1 1 +ATOM 3578 C CE2 . PHE B 1 242 ? 10.87832 41.20009 16.03952 1.000 31.38080 ? 242 PHE A CE2 1 +ATOM 3579 C CZ . PHE B 1 242 ? 10.50199 41.41907 17.35118 1.000 32.24833 ? 242 PHE A CZ 1 +ATOM 3580 N N . ARG B 1 243 ? 8.90500 46.82423 15.32079 1.000 34.48202 ? 243 ARG A N 1 +ATOM 3581 C CA . ARG B 1 243 ? 8.67449 47.66070 16.48081 1.000 36.19987 ? 243 ARG A CA 1 +ATOM 3582 C C . ARG B 1 243 ? 7.21834 47.46994 16.87626 1.000 34.88471 ? 243 ARG A C 1 +ATOM 3583 O O . ARG B 1 243 ? 6.39036 47.03851 16.07148 1.000 31.01857 ? 243 ARG A O 1 +ATOM 3584 C CB . ARG B 1 243 ? 8.98559 49.14488 16.17862 1.000 35.50275 ? 243 ARG A CB 1 +ATOM 3585 N N . ASP B 1 244 ? 6.90482 47.80675 18.12439 1.000 33.35936 ? 244 ASP A N 1 +ATOM 3586 C CA . ASP B 1 244 ? 5.53255 47.75118 18.60232 1.000 29.57954 ? 244 ASP A CA 1 +ATOM 3587 C C . ASP B 1 244 ? 4.87724 49.10201 18.37553 1.000 37.17559 ? 244 ASP A C 1 +ATOM 3588 O O . ASP B 1 244 ? 5.53444 50.14032 18.48391 1.000 39.94489 ? 244 ASP A O 1 +ATOM 3589 C CB . ASP B 1 244 ? 5.49845 47.37668 20.08389 1.000 37.83279 ? 244 ASP A CB 1 +ATOM 3590 C CG . ASP B 1 244 ? 4.13546 46.92847 20.52973 1.000 43.72201 ? 244 ASP A CG 1 +ATOM 3591 O OD1 . ASP B 1 244 ? 3.29424 47.80206 20.82857 1.000 38.82371 ? 244 ASP A OD1 1 +ATOM 3592 O OD2 . ASP B 1 244 ? 3.89441 45.70628 20.55515 1.000 47.08952 ? 244 ASP A OD2 1 +ATOM 3593 N N . ILE B 1 245 ? 3.58547 49.08879 18.03241 1.000 31.48920 ? 245 ILE A N 1 +ATOM 3594 C CA . ILE B 1 245 ? 2.92963 50.36392 17.72038 1.000 36.24379 ? 245 ILE A CA 1 +ATOM 3595 C C . ILE B 1 245 ? 2.88160 51.24996 18.95412 1.000 40.27779 ? 245 ILE A C 1 +ATOM 3596 O O . ILE B 1 245 ? 2.83782 52.48562 18.83985 1.000 45.02923 ? 245 ILE A O 1 +ATOM 3597 C CB . ILE B 1 245 ? 1.52856 50.12258 17.11842 1.000 36.83566 ? 245 ILE A CB 1 +ATOM 3598 C CG1 . ILE B 1 245 ? 0.95188 51.43345 16.57518 1.000 52.53881 ? 245 ILE A CG1 1 +ATOM 3599 C CG2 . ILE B 1 245 ? 0.61157 49.49815 18.16504 1.000 37.48819 ? 245 ILE A CG2 1 +ATOM 3600 C CD1 . ILE B 1 245 ? 1.21335 51.65616 15.09834 1.000 54.34754 ? 245 ILE A CD1 1 +ATOM 3601 N N . THR B 1 246 ? 2.93384 50.65191 20.14747 1.000 43.29489 ? 246 THR A N 1 +ATOM 3602 C CA . THR B 1 246 ? 3.09265 51.43357 21.36806 1.000 49.25446 ? 246 THR A CA 1 +ATOM 3603 C C . THR B 1 246 ? 4.32433 52.33839 21.32037 1.000 54.18059 ? 246 THR A C 1 +ATOM 3604 O O . THR B 1 246 ? 4.34475 53.37912 21.99146 1.000 51.71672 ? 246 THR A O 1 +ATOM 3605 C CB . THR B 1 246 ? 3.17056 50.50386 22.57865 1.000 51.82723 ? 246 THR A CB 1 +ATOM 3606 N N . SER B 1 247 ? 5.34022 51.97730 20.53988 1.000 50.97413 ? 247 SER A N 1 +ATOM 3607 C CA . SER B 1 247 ? 6.51373 52.82510 20.35390 1.000 54.68214 ? 247 SER A CA 1 +ATOM 3608 C C . SER B 1 247 ? 6.15790 54.06305 19.53001 1.000 55.85767 ? 247 SER A C 1 +ATOM 3609 O O . SER B 1 247 ? 7.03846 54.81644 19.11468 1.000 65.09365 ? 247 SER A O 1 +ATOM 3610 C CB . SER B 1 247 ? 7.64892 52.04893 19.67018 1.000 50.08196 ? 247 SER A CB 1 +ATOM 3611 O "O5'" A DA C 2 1 ? 3.09156 36.96690 35.84892 0.778 67.36879 ? 1 DA B "O5'" 1 +ATOM 3612 O "O5'" B DA C 2 1 ? 2.87857 37.12874 35.97926 0.222 66.57302 ? 1 DA B "O5'" 1 +ATOM 3613 C "C5'" A DA C 2 1 ? 3.79216 37.90141 36.65913 0.778 66.00577 ? 1 DA B "C5'" 1 +ATOM 3614 C "C5'" B DA C 2 1 ? 3.59206 38.24491 36.49053 0.222 66.37580 ? 1 DA B "C5'" 1 +ATOM 3615 C "C4'" A DA C 2 1 ? 5.29026 37.65942 36.59189 0.778 66.10002 ? 1 DA B "C4'" 1 +ATOM 3616 C "C4'" B DA C 2 1 ? 5.08116 37.96355 36.52713 0.222 66.80911 ? 1 DA B "C4'" 1 +ATOM 3617 O "O4'" A DA C 2 1 ? 5.57534 36.27808 36.91713 0.778 68.24566 ? 1 DA B "O4'" 1 +ATOM 3618 O "O4'" B DA C 2 1 ? 5.30245 36.60552 36.97559 0.222 67.51613 ? 1 DA B "O4'" 1 +ATOM 3619 C "C3'" A DA C 2 1 ? 5.92778 37.91960 35.22221 0.778 67.06301 ? 1 DA B "C3'" 1 +ATOM 3620 C "C3'" B DA C 2 1 ? 5.79710 38.11678 35.18986 0.222 66.92237 ? 1 DA B "C3'" 1 +ATOM 3621 O "O3'" A DA C 2 1 ? 6.96454 38.88303 35.34664 0.778 67.27396 ? 1 DA B "O3'" 1 +ATOM 3622 O "O3'" B DA C 2 1 ? 6.98484 38.87508 35.36107 0.222 66.55413 ? 1 DA B "O3'" 1 +ATOM 3623 C "C2'" A DA C 2 1 ? 6.47099 36.55264 34.78915 0.778 66.97258 ? 1 DA B "C2'" 1 +ATOM 3624 C "C2'" B DA C 2 1 ? 6.08557 36.68296 34.73634 0.222 67.00703 ? 1 DA B "C2'" 1 +ATOM 3625 C "C1'" A DA C 2 1 ? 6.63805 35.83139 36.11592 0.778 68.73807 ? 1 DA B "C1'" 1 +ATOM 3626 C "C1'" B DA C 2 1 ? 6.04159 35.86990 36.02577 0.222 67.88226 ? 1 DA B "C1'" 1 +ATOM 3627 N N9 A DA C 2 1 ? 6.55050 34.37821 35.99531 0.778 68.57552 ? 1 DA B N9 1 +ATOM 3628 N N9 B DA C 2 1 ? 5.39287 34.57153 35.85535 0.222 67.83363 ? 1 DA B N9 1 +ATOM 3629 C C8 A DA C 2 1 ? 7.57501 33.47721 36.10507 0.778 68.81303 ? 1 DA B C8 1 +ATOM 3630 C C8 B DA C 2 1 ? 4.05077 34.32881 35.75580 0.222 66.90072 ? 1 DA B C8 1 +ATOM 3631 N N7 A DA C 2 1 ? 7.20098 32.22838 35.94416 0.778 67.65565 ? 1 DA B N7 1 +ATOM 3632 N N7 B DA C 2 1 ? 3.75063 33.06049 35.60325 0.222 66.70077 ? 1 DA B N7 1 +ATOM 3633 C C5 A DA C 2 1 ? 5.83693 32.31723 35.70574 0.778 67.16109 ? 1 DA B C5 1 +ATOM 3634 C C5 B DA C 2 1 ? 4.98142 32.42665 35.60058 0.222 66.91826 ? 1 DA B C5 1 +ATOM 3635 C C6 A DA C 2 1 ? 4.84892 31.34338 35.45972 0.778 67.05110 ? 1 DA B C6 1 +ATOM 3636 C C6 B DA C 2 1 ? 5.35182 31.07309 35.47458 0.222 66.63984 ? 1 DA B C6 1 +ATOM 3637 N N6 A DA C 2 1 ? 5.10575 30.03212 35.40333 0.778 65.98861 ? 1 DA B N6 1 +ATOM 3638 N N6 B DA C 2 1 ? 4.47024 30.07820 35.32270 0.222 66.22166 ? 1 DA B N6 1 +ATOM 3639 N N1 A DA C 2 1 ? 3.58042 31.77103 35.26561 0.778 66.26844 ? 1 DA B N1 1 +ATOM 3640 N N1 B DA C 2 1 ? 6.66731 30.78099 35.51196 0.222 67.06578 ? 1 DA B N1 1 +ATOM 3641 C C2 A DA C 2 1 ? 3.32512 33.08081 35.32063 0.778 65.90235 ? 1 DA B C2 1 +ATOM 3642 C C2 B DA C 2 1 ? 7.54555 31.77977 35.66807 0.222 68.20430 ? 1 DA B C2 1 +ATOM 3643 N N3 A DA C 2 1 ? 4.16725 34.08899 35.54694 0.778 66.38404 ? 1 DA B N3 1 +ATOM 3644 N N3 B DA C 2 1 ? 7.31954 33.08429 35.79603 0.222 68.33590 ? 1 DA B N3 1 +ATOM 3645 C C4 A DA C 2 1 ? 5.41933 33.63465 35.73432 0.778 67.77174 ? 1 DA B C4 1 +ATOM 3646 C C4 B DA C 2 1 ? 6.00495 33.34422 35.75354 0.222 67.88468 ? 1 DA B C4 1 +ATOM 3647 P P . DT C 2 2 ? 7.94349 39.18529 34.11046 1.000 61.25549 ? 2 DT B P 1 +ATOM 3648 O OP1 . DT C 2 2 ? 8.53274 40.52440 34.33627 1.000 76.28675 ? 2 DT B OP1 1 +ATOM 3649 O OP2 . DT C 2 2 ? 7.22125 38.90866 32.85418 1.000 58.65409 ? 2 DT B OP2 1 +ATOM 3650 O "O5'" . DT C 2 2 ? 9.12716 38.13798 34.29256 1.000 43.09436 ? 2 DT B "O5'" 1 +ATOM 3651 C "C5'" . DT C 2 2 ? 9.80845 38.07814 35.52641 1.000 41.18839 ? 2 DT B "C5'" 1 +ATOM 3652 C "C4'" . DT C 2 2 ? 10.96609 37.11407 35.45486 1.000 43.74099 ? 2 DT B "C4'" 1 +ATOM 3653 O "O4'" . DT C 2 2 ? 10.46203 35.75603 35.33999 1.000 46.58072 ? 2 DT B "O4'" 1 +ATOM 3654 C "C3'" . DT C 2 2 ? 11.91992 37.31212 34.27698 1.000 41.13824 ? 2 DT B "C3'" 1 +ATOM 3655 O "O3'" . DT C 2 2 ? 13.26947 37.10735 34.73514 1.000 41.57908 ? 2 DT B "O3'" 1 +ATOM 3656 C "C2'" . DT C 2 2 ? 11.48081 36.21503 33.29318 1.000 42.24538 ? 2 DT B "C2'" 1 +ATOM 3657 C "C1'" . DT C 2 2 ? 11.09626 35.11267 34.26295 1.000 44.95377 ? 2 DT B "C1'" 1 +ATOM 3658 N N1 . DT C 2 2 ? 10.15754 34.06728 33.71749 1.000 41.10540 ? 2 DT B N1 1 +ATOM 3659 C C2 . DT C 2 2 ? 10.53566 32.74986 33.78632 1.000 42.07220 ? 2 DT B C2 1 +ATOM 3660 O O2 . DT C 2 2 ? 11.60473 32.38997 34.24521 1.000 43.22309 ? 2 DT B O2 1 +ATOM 3661 N N3 . DT C 2 2 ? 9.61747 31.86285 33.29743 1.000 41.43909 ? 2 DT B N3 1 +ATOM 3662 C C4 . DT C 2 2 ? 8.38524 32.15316 32.74292 1.000 44.87308 ? 2 DT B C4 1 +ATOM 3663 O O4 . DT C 2 2 ? 7.62531 31.27959 32.33938 1.000 46.20502 ? 2 DT B O4 1 +ATOM 3664 C C5 . DT C 2 2 ? 8.03585 33.55022 32.71408 1.000 39.41097 ? 2 DT B C5 1 +ATOM 3665 C C7 . DT C 2 2 ? 6.71337 33.98061 32.14200 1.000 36.42010 ? 2 DT B C7 1 +ATOM 3666 C C6 . DT C 2 2 ? 8.92948 34.43359 33.19924 1.000 39.55877 ? 2 DT B C6 1 +ATOM 3667 P P . DT C 2 3 ? 14.51449 37.56957 33.83470 1.000 49.47761 ? 3 DT B P 1 +ATOM 3668 O OP1 . DT C 2 3 ? 15.70699 37.66037 34.71022 1.000 58.49811 ? 3 DT B OP1 1 +ATOM 3669 O OP2 . DT C 2 3 ? 14.09873 38.71365 33.00674 1.000 44.79660 ? 3 DT B OP2 1 +ATOM 3670 O "O5'" . DT C 2 3 ? 14.71491 36.36129 32.81394 1.000 45.80310 ? 3 DT B "O5'" 1 +ATOM 3671 C "C5'" . DT C 2 3 ? 15.04584 35.07982 33.28902 1.000 45.36629 ? 3 DT B "C5'" 1 +ATOM 3672 C "C4'" . DT C 2 3 ? 15.69212 34.26451 32.18490 1.000 42.01772 ? 3 DT B "C4'" 1 +ATOM 3673 O "O4'" . DT C 2 3 ? 14.73493 34.03982 31.11842 1.000 38.44230 ? 3 DT B "O4'" 1 +ATOM 3674 C "C3'" . DT C 2 3 ? 16.89756 34.92087 31.52422 1.000 42.14547 ? 3 DT B "C3'" 1 +ATOM 3675 O "O3'" . DT C 2 3 ? 17.83550 33.92126 31.18659 1.000 51.74902 ? 3 DT B "O3'" 1 +ATOM 3676 C "C2'" . DT C 2 3 ? 16.29346 35.57899 30.27820 1.000 38.72059 ? 3 DT B "C2'" 1 +ATOM 3677 C "C1'" . DT C 2 3 ? 15.22968 34.55124 29.89790 1.000 34.36363 ? 3 DT B "C1'" 1 +ATOM 3678 N N1 . DT C 2 3 ? 14.05800 35.09156 29.12166 1.000 37.72270 ? 3 DT B N1 1 +ATOM 3679 C C2 . DT C 2 3 ? 13.52579 34.32571 28.10707 1.000 32.64152 ? 3 DT B C2 1 +ATOM 3680 O O2 . DT C 2 3 ? 13.97785 33.25217 27.78761 1.000 35.21875 ? 3 DT B O2 1 +ATOM 3681 N N3 . DT C 2 3 ? 12.45117 34.86952 27.47296 1.000 34.02922 ? 3 DT B N3 1 +ATOM 3682 C C4 . DT C 2 3 ? 11.84305 36.07761 27.74848 1.000 39.56690 ? 3 DT B C4 1 +ATOM 3683 O O4 . DT C 2 3 ? 10.86769 36.48034 27.12169 1.000 40.01959 ? 3 DT B O4 1 +ATOM 3684 C C5 . DT C 2 3 ? 12.43716 36.83232 28.83392 1.000 44.16281 ? 3 DT B C5 1 +ATOM 3685 C C7 . DT C 2 3 ? 11.86357 38.16157 29.22654 1.000 49.02760 ? 3 DT B C7 1 +ATOM 3686 C C6 . DT C 2 3 ? 13.49853 36.30143 29.46962 1.000 43.60396 ? 3 DT B C6 1 +ATOM 3687 P P . DT C 2 4 ? 19.38627 34.29419 31.04987 1.000 60.73554 ? 4 DT B P 1 +ATOM 3688 O OP1 . DT C 2 4 ? 20.11080 33.45801 32.03052 1.000 67.40405 ? 4 DT B OP1 1 +ATOM 3689 O OP2 . DT C 2 4 ? 19.51936 35.76861 31.05857 1.000 59.55582 ? 4 DT B OP2 1 +ATOM 3690 O "O5'" . DT C 2 4 ? 19.75369 33.78479 29.58358 1.000 56.03427 ? 4 DT B "O5'" 1 +ATOM 3691 C "C5'" . DT C 2 4 ? 19.88679 32.40897 29.36385 1.000 50.69870 ? 4 DT B "C5'" 1 +ATOM 3692 C "C4'" . DT C 2 4 ? 19.53280 32.04329 27.93757 1.000 46.79339 ? 4 DT B "C4'" 1 +ATOM 3693 O "O4'" . DT C 2 4 ? 18.26114 32.62533 27.56753 1.000 42.37718 ? 4 DT B "O4'" 1 +ATOM 3694 C "C3'" . DT C 2 4 ? 20.53643 32.48153 26.87285 1.000 42.92425 ? 4 DT B "C3'" 1 +ATOM 3695 O "O3'" . DT C 2 4 ? 20.82940 31.35194 26.06988 1.000 50.02089 ? 4 DT B "O3'" 1 +ATOM 3696 C "C2'" . DT C 2 4 ? 19.78232 33.56605 26.08637 1.000 43.48634 ? 4 DT B "C2'" 1 +ATOM 3697 C "C1'" . DT C 2 4 ? 18.34213 33.10168 26.24634 1.000 39.76548 ? 4 DT B "C1'" 1 +ATOM 3698 N N1 . DT C 2 4 ? 17.30892 34.16584 26.09889 1.000 37.48852 ? 4 DT B N1 1 +ATOM 3699 C C2 . DT C 2 4 ? 16.17578 33.89919 25.35075 1.000 37.41576 ? 4 DT B C2 1 +ATOM 3700 O O2 . DT C 2 4 ? 15.99599 32.83631 24.76843 1.000 34.35928 ? 4 DT B O2 1 +ATOM 3701 N N3 . DT C 2 4 ? 15.25717 34.92402 25.30720 1.000 34.56625 ? 4 DT B N3 1 +ATOM 3702 C C4 . DT C 2 4 ? 15.36118 36.15848 25.92727 1.000 33.43564 ? 4 DT B C4 1 +ATOM 3703 O O4 . DT C 2 4 ? 14.48757 37.02394 25.83004 1.000 36.89353 ? 4 DT B O4 1 +ATOM 3704 C C5 . DT C 2 4 ? 16.56732 36.36519 26.70638 1.000 33.08195 ? 4 DT B C5 1 +ATOM 3705 C C7 . DT C 2 4 ? 16.78502 37.67929 27.41194 1.000 34.48708 ? 4 DT B C7 1 +ATOM 3706 C C6 . DT C 2 4 ? 17.47298 35.37875 26.75335 1.000 39.13686 ? 4 DT B C6 1 +ATOM 3707 P P . DT C 2 5 ? 22.18155 31.26199 25.21328 1.000 51.04154 ? 5 DT B P 1 +ATOM 3708 O OP1 . DT C 2 5 ? 22.61876 29.84837 25.30757 1.000 55.42207 ? 5 DT B OP1 1 +ATOM 3709 O OP2 . DT C 2 5 ? 23.09701 32.36083 25.58563 1.000 46.14363 ? 5 DT B OP2 1 +ATOM 3710 O "O5'" . DT C 2 5 ? 21.67661 31.49792 23.71956 1.000 45.82897 ? 5 DT B "O5'" 1 +ATOM 3711 C "C5'" . DT C 2 5 ? 20.73979 30.60394 23.17397 1.000 44.31583 ? 5 DT B "C5'" 1 +ATOM 3712 C "C4'" . DT C 2 5 ? 19.92943 31.24190 22.06715 1.000 41.30722 ? 5 DT B "C4'" 1 +ATOM 3713 O "O4'" . DT C 2 5 ? 18.92304 32.11496 22.59639 1.000 35.44571 ? 5 DT B "O4'" 1 +ATOM 3714 C "C3'" . DT C 2 5 ? 20.70319 32.12170 21.10069 1.000 38.27957 ? 5 DT B "C3'" 1 +ATOM 3715 O "O3'" . DT C 2 5 ? 21.19309 31.32616 20.05996 1.000 39.21102 ? 5 DT B "O3'" 1 +ATOM 3716 C "C2'" . DT C 2 5 ? 19.62421 33.11308 20.59461 1.000 35.37799 ? 5 DT B "C2'" 1 +ATOM 3717 C "C1'" . DT C 2 5 ? 18.41299 32.80255 21.48846 1.000 34.23036 ? 5 DT B "C1'" 1 +ATOM 3718 N N1 . DT C 2 5 ? 17.66797 34.01297 21.92624 1.000 32.77542 ? 5 DT B N1 1 +ATOM 3719 C C2 . DT C 2 5 ? 16.32268 34.07292 21.68809 1.000 34.83949 ? 5 DT B C2 1 +ATOM 3720 O O2 . DT C 2 5 ? 15.70308 33.16625 21.17147 1.000 32.10757 ? 5 DT B O2 1 +ATOM 3721 N N3 . DT C 2 5 ? 15.71436 35.23381 22.08691 1.000 33.30536 ? 5 DT B N3 1 +ATOM 3722 C C4 . DT C 2 5 ? 16.31279 36.32831 22.67698 1.000 32.60561 ? 5 DT B C4 1 +ATOM 3723 O O4 . DT C 2 5 ? 15.67382 37.32249 22.98467 1.000 32.41549 ? 5 DT B O4 1 +ATOM 3724 C C5 . DT C 2 5 ? 17.74031 36.21400 22.89676 1.000 35.49669 ? 5 DT B C5 1 +ATOM 3725 C C7 . DT C 2 5 ? 18.49932 37.34219 23.53875 1.000 33.68107 ? 5 DT B C7 1 +ATOM 3726 C C6 . DT C 2 5 ? 18.35049 35.07049 22.50688 1.000 35.70437 ? 5 DT B C6 1 +ATOM 3727 P P . DT C 2 6 ? 22.21379 31.91906 18.97171 1.000 37.05690 ? 6 DT B P 1 +ATOM 3728 O OP1 . DT C 2 6 ? 22.73814 30.74349 18.23221 1.000 40.05898 ? 6 DT B OP1 1 +ATOM 3729 O OP2 . DT C 2 6 ? 23.11344 32.89026 19.63190 1.000 35.96186 ? 6 DT B OP2 1 +ATOM 3730 O "O5'" . DT C 2 6 ? 21.26374 32.72122 17.96940 1.000 37.45762 ? 6 DT B "O5'" 1 +ATOM 3731 C "C5'" . DT C 2 6 ? 20.42509 32.00906 17.08457 1.000 35.59525 ? 6 DT B "C5'" 1 +ATOM 3732 C "C4'" . DT C 2 6 ? 20.26237 32.77756 15.79388 1.000 34.79936 ? 6 DT B "C4'" 1 +ATOM 3733 O "O4'" . DT C 2 6 ? 19.42690 33.92934 16.02882 1.000 34.23358 ? 6 DT B "O4'" 1 +ATOM 3734 C "C3'" . DT C 2 6 ? 21.55933 33.30128 15.17655 1.000 31.19633 ? 6 DT B "C3'" 1 +ATOM 3735 O "O3'" . DT C 2 6 ? 21.52751 33.00168 13.79360 1.000 36.91278 ? 6 DT B "O3'" 1 +ATOM 3736 C "C2'" . DT C 2 6 ? 21.49727 34.82778 15.43787 1.000 29.49830 ? 6 DT B "C2'" 1 +ATOM 3737 C "C1'" . DT C 2 6 ? 19.98385 35.06267 15.41067 1.000 31.33876 ? 6 DT B "C1'" 1 +ATOM 3738 N N1 . DT C 2 6 ? 19.47427 36.22820 16.19316 1.000 32.73741 ? 6 DT B N1 1 +ATOM 3739 C C2 . DT C 2 6 ? 18.61162 37.13092 15.59243 1.000 34.83837 ? 6 DT B C2 1 +ATOM 3740 O O2 . DT C 2 6 ? 18.29770 37.07379 14.41567 1.000 35.01405 ? 6 DT B O2 1 +ATOM 3741 N N3 . DT C 2 6 ? 18.14192 38.11618 16.42811 1.000 30.91722 ? 6 DT B N3 1 +ATOM 3742 C C4 . DT C 2 6 ? 18.43058 38.27460 17.77658 1.000 33.17005 ? 6 DT B C4 1 +ATOM 3743 O O4 . DT C 2 6 ? 17.96060 39.18936 18.45581 1.000 34.30585 ? 6 DT B O4 1 +ATOM 3744 C C5 . DT C 2 6 ? 19.30689 37.26735 18.34396 1.000 31.40683 ? 6 DT B C5 1 +ATOM 3745 C C7 . DT C 2 6 ? 19.68663 37.33361 19.79902 1.000 34.40235 ? 6 DT B C7 1 +ATOM 3746 C C6 . DT C 2 6 ? 19.77110 36.30978 17.53791 1.000 31.35679 ? 6 DT B C6 1 +ATOM 3747 P P . DA C 2 7 ? 22.87110 32.86484 12.92599 1.000 45.68861 ? 7 DA B P 1 +ATOM 3748 O OP1 . DA C 2 7 ? 22.47886 31.99089 11.79313 1.000 42.29768 ? 7 DA B OP1 1 +ATOM 3749 O OP2 . DA C 2 7 ? 24.00836 32.47614 13.78955 1.000 46.10671 ? 7 DA B OP2 1 +ATOM 3750 O "O5'" . DA C 2 7 ? 23.09688 34.34144 12.35653 1.000 51.64514 ? 7 DA B "O5'" 1 +ATOM 3751 C "C5'" . DA C 2 7 ? 22.39985 34.74576 11.19344 1.000 50.78102 ? 7 DA B "C5'" 1 +ATOM 3752 C "C4'" . DA C 2 7 ? 22.09678 36.23748 11.20443 1.000 48.40989 ? 7 DA B "C4'" 1 +ATOM 3753 O "O4'" . DA C 2 7 ? 21.85646 36.71005 12.55292 1.000 43.10016 ? 7 DA B "O4'" 1 +ATOM 3754 C "C3'" . DA C 2 7 ? 23.16379 37.15490 10.60238 1.000 65.08145 ? 7 DA B "C3'" 1 +ATOM 3755 O "O3'" . DA C 2 7 ? 22.55595 37.93315 9.55776 1.000 76.77674 ? 7 DA B "O3'" 1 +ATOM 3756 C "C2'" . DA C 2 7 ? 23.61673 38.02164 11.79493 1.000 57.74431 ? 7 DA B "C2'" 1 +ATOM 3757 C "C1'" . DA C 2 7 ? 22.38056 38.00828 12.67903 1.000 45.97369 ? 7 DA B "C1'" 1 +ATOM 3758 N N9 . DA C 2 7 ? 22.64357 38.25094 14.09697 1.000 40.91953 ? 7 DA B N9 1 +ATOM 3759 C C8 . DA C 2 7 ? 23.64773 37.72067 14.86227 1.000 35.57430 ? 7 DA B C8 1 +ATOM 3760 N N7 . DA C 2 7 ? 23.61097 38.10141 16.11927 1.000 39.30089 ? 7 DA B N7 1 +ATOM 3761 C C5 . DA C 2 7 ? 22.50290 38.93181 16.17812 1.000 40.86225 ? 7 DA B C5 1 +ATOM 3762 C C6 . DA C 2 7 ? 21.92057 39.66165 17.22759 1.000 37.67390 ? 7 DA B C6 1 +ATOM 3763 N N6 . DA C 2 7 ? 22.39934 39.66555 18.47649 1.000 44.26939 ? 7 DA B N6 1 +ATOM 3764 N N1 . DA C 2 7 ? 20.82216 40.39448 16.94683 1.000 39.03524 ? 7 DA B N1 1 +ATOM 3765 C C2 . DA C 2 7 ? 20.34871 40.39385 15.70125 1.000 39.24037 ? 7 DA B C2 1 +ATOM 3766 N N3 . DA C 2 7 ? 20.80909 39.75184 14.63212 1.000 41.02045 ? 7 DA B N3 1 +ATOM 3767 C C4 . DA C 2 7 ? 21.89671 39.02826 14.94359 1.000 41.20511 ? 7 DA B C4 1 +ATOM 3768 P P . DT C 2 8 ? 23.33329 39.14784 8.84271 1.000 72.06864 ? 8 DT B P 1 +ATOM 3769 O OP1 . DT C 2 8 ? 22.91734 39.12627 7.42125 1.000 64.54121 ? 8 DT B OP1 1 +ATOM 3770 O OP2 . DT C 2 8 ? 24.77705 39.07112 9.17738 1.000 73.24637 ? 8 DT B OP2 1 +ATOM 3771 O "O5'" . DT C 2 8 ? 22.69975 40.45003 9.52624 1.000 61.81395 ? 8 DT B "O5'" 1 +ATOM 3772 C "C5'" . DT C 2 8 ? 21.30802 40.68624 9.41084 1.000 61.17783 ? 8 DT B "C5'" 1 +ATOM 3773 C "C4'" . DT C 2 8 ? 20.85828 41.86640 10.26032 1.000 61.35818 ? 8 DT B "C4'" 1 +ATOM 3774 O "O4'" . DT C 2 8 ? 21.21865 41.64780 11.64817 1.000 59.98479 ? 8 DT B "O4'" 1 +ATOM 3775 C "C3'" . DT C 2 8 ? 21.44230 43.22872 9.86381 1.000 59.28750 ? 8 DT B "C3'" 1 +ATOM 3776 O "O3'" . DT C 2 8 ? 20.39017 44.19262 9.75999 1.000 65.75125 ? 8 DT B "O3'" 1 +ATOM 3777 C "C2'" . DT C 2 8 ? 22.39798 43.55946 11.01416 1.000 59.06970 ? 8 DT B "C2'" 1 +ATOM 3778 C "C1'" . DT C 2 8 ? 21.74205 42.84246 12.18316 1.000 57.01885 ? 8 DT B "C1'" 1 +ATOM 3779 N N1 . DT C 2 8 ? 22.68564 42.48220 13.27719 1.000 55.87746 ? 8 DT B N1 1 +ATOM 3780 C C2 . DT C 2 8 ? 22.45973 42.96019 14.54794 1.000 56.87123 ? 8 DT B C2 1 +ATOM 3781 O O2 . DT C 2 8 ? 21.52460 43.68652 14.83332 1.000 68.95923 ? 8 DT B O2 1 +ATOM 3782 N N3 . DT C 2 8 ? 23.37851 42.55749 15.48128 1.000 49.39327 ? 8 DT B N3 1 +ATOM 3783 C C4 . DT C 2 8 ? 24.47637 41.73882 15.27601 1.000 51.28462 ? 8 DT B C4 1 +ATOM 3784 O O4 . DT C 2 8 ? 25.23897 41.43160 16.18197 1.000 58.63498 ? 8 DT B O4 1 +ATOM 3785 C C5 . DT C 2 8 ? 24.65329 41.26621 13.92444 1.000 54.39624 ? 8 DT B C5 1 +ATOM 3786 C C7 . DT C 2 8 ? 25.80504 40.36482 13.58349 1.000 58.16741 ? 8 DT B C7 1 +ATOM 3787 C C6 . DT C 2 8 ? 23.75924 41.65409 13.00035 1.000 57.74880 ? 8 DT B C6 1 +ATOM 3788 P P . DA C 2 9 ? 20.10455 44.95462 8.36846 1.000 63.99719 ? 9 DA B P 1 +ATOM 3789 O OP1 . DA C 2 9 ? 20.05075 43.96701 7.26915 1.000 64.20803 ? 9 DA B OP1 1 +ATOM 3790 O OP2 . DA C 2 9 ? 21.07798 46.06949 8.29675 1.000 71.08254 ? 9 DA B OP2 1 +ATOM 3791 O "O5'" . DA C 2 9 ? 18.62473 45.55454 8.55723 1.000 53.27643 ? 9 DA B "O5'" 1 +ATOM 3792 O "O5'" A DA D 2 1 ? -3.14991 16.92601 -34.72140 0.712 62.68013 ? 1 DA D "O5'" 1 +ATOM 3793 O "O5'" B DA D 2 1 ? -2.77465 17.69107 -34.73548 0.288 61.18961 ? 1 DA D "O5'" 1 +ATOM 3794 C "C5'" A DA D 2 1 ? -3.47954 18.01799 -35.58135 0.712 60.26346 ? 1 DA D "C5'" 1 +ATOM 3795 C "C5'" B DA D 2 1 ? -3.34271 18.58091 -35.68900 0.288 60.74589 ? 1 DA D "C5'" 1 +ATOM 3796 C "C4'" A DA D 2 1 ? -4.97888 18.27078 -35.58918 0.712 59.33721 ? 1 DA D "C4'" 1 +ATOM 3797 C "C4'" B DA D 2 1 ? -4.86046 18.53554 -35.63699 0.288 59.73134 ? 1 DA D "C4'" 1 +ATOM 3798 O "O4'" A DA D 2 1 ? -5.66986 17.06914 -36.02448 0.712 60.67619 ? 1 DA D "O4'" 1 +ATOM 3799 O "O4'" B DA D 2 1 ? -5.31765 17.21275 -36.01049 0.288 60.42556 ? 1 DA D "O4'" 1 +ATOM 3800 C "C3'" A DA D 2 1 ? -5.57789 18.63707 -34.23200 0.712 58.54129 ? 1 DA D "C3'" 1 +ATOM 3801 C "C3'" B DA D 2 1 ? -5.47062 18.83771 -34.27177 0.288 58.08726 ? 1 DA D "C3'" 1 +ATOM 3802 O "O3'" A DA D 2 1 ? -6.60256 19.61166 -34.38589 0.712 55.96393 ? 1 DA D "O3'" 1 +ATOM 3803 O "O3'" B DA D 2 1 ? -6.63889 19.62887 -34.41870 0.288 56.60463 ? 1 DA D "O3'" 1 +ATOM 3804 C "C2'" A DA D 2 1 ? -6.13968 17.31570 -33.73192 0.712 55.91381 ? 1 DA D "C2'" 1 +ATOM 3805 C "C2'" B DA D 2 1 ? -5.78902 17.46062 -33.69643 0.288 56.73796 ? 1 DA D "C2'" 1 +ATOM 3806 C "C1'" A DA D 2 1 ? -6.57836 16.64509 -35.02906 0.712 60.24994 ? 1 DA D "C1'" 1 +ATOM 3807 C "C1'" B DA D 2 1 ? -5.99079 16.59212 -34.93430 0.288 59.44183 ? 1 DA D "C1'" 1 +ATOM 3808 N N9 A DA D 2 1 ? -6.53129 15.19092 -34.95206 0.712 59.43467 ? 1 DA D N9 1 +ATOM 3809 N N9 B DA D 2 1 ? -5.44532 15.25081 -34.76599 0.288 59.23382 ? 1 DA D N9 1 +ATOM 3810 C C8 A DA D 2 1 ? -7.58498 14.32236 -35.03203 0.712 58.79143 ? 1 DA D C8 1 +ATOM 3811 C C8 B DA D 2 1 ? -4.13425 14.91516 -34.57326 0.288 59.04269 ? 1 DA D C8 1 +ATOM 3812 N N7 A DA D 2 1 ? -7.23979 13.06152 -34.91097 0.712 58.46433 ? 1 DA D N7 1 +ATOM 3813 N N7 B DA D 2 1 ? -3.93188 13.62544 -34.44054 0.288 59.17683 ? 1 DA D N7 1 +ATOM 3814 C C5 A DA D 2 1 ? -5.86349 13.10711 -34.73656 0.712 57.84628 ? 1 DA D C5 1 +ATOM 3815 C C5 B DA D 2 1 ? -5.19940 13.07832 -34.54780 0.288 58.45594 ? 1 DA D C5 1 +ATOM 3816 C C6 A DA D 2 1 ? -4.89117 12.10010 -34.55420 0.712 57.88675 ? 1 DA D C6 1 +ATOM 3817 C C6 B DA D 2 1 ? -5.66812 11.75070 -34.49144 0.288 57.05635 ? 1 DA D C6 1 +ATOM 3818 N N6 A DA D 2 1 ? -5.18015 10.79571 -34.51162 0.712 52.35820 ? 1 DA D N6 1 +ATOM 3819 N N6 B DA D 2 1 ? -4.86891 10.69401 -34.30791 0.288 54.87879 ? 1 DA D N6 1 +ATOM 3820 N N1 A DA D 2 1 ? -3.60345 12.48917 -34.41442 0.712 58.79278 ? 1 DA D N1 1 +ATOM 3821 N N1 B DA D 2 1 ? -6.99470 11.55234 -34.63247 0.288 57.41150 ? 1 DA D N1 1 +ATOM 3822 C C2 A DA D 2 1 ? -3.31633 13.79385 -34.45538 0.712 60.27685 ? 1 DA D C2 1 +ATOM 3823 C C2 B DA D 2 1 ? -7.78886 12.61498 -34.82796 0.288 58.74414 ? 1 DA D C2 1 +ATOM 3824 N N3 A DA D 2 1 ? -4.14124 14.82954 -34.61686 0.712 58.96454 ? 1 DA D N3 1 +ATOM 3825 N N3 B DA D 2 1 ? -7.46683 13.90280 -34.89287 0.288 58.98400 ? 1 DA D N3 1 +ATOM 3826 C C4 A DA D 2 1 ? -5.41199 14.41212 -34.75638 0.712 59.07833 ? 1 DA D C4 1 +ATOM 3827 C C4 B DA D 2 1 ? -6.14443 14.06811 -34.74594 0.288 59.03696 ? 1 DA D C4 1 +ATOM 3828 P P . DT D 2 2 ? -7.55900 19.96817 -33.14484 1.000 54.47825 ? 2 DT D P 1 +ATOM 3829 O OP1 . DT D 2 2 ? -8.15465 21.29325 -33.42660 1.000 60.47674 ? 2 DT D OP1 1 +ATOM 3830 O OP2 . DT D 2 2 ? -6.79023 19.76847 -31.89704 1.000 51.10307 ? 2 DT D OP2 1 +ATOM 3831 O "O5'" . DT D 2 2 ? -8.73566 18.88365 -33.22620 1.000 44.92731 ? 2 DT D "O5'" 1 +ATOM 3832 C "C5'" . DT D 2 2 ? -9.47832 18.77008 -34.43049 1.000 40.69465 ? 2 DT D "C5'" 1 +ATOM 3833 C "C4'" . DT D 2 2 ? -10.64836 17.81483 -34.29201 1.000 44.44983 ? 2 DT D "C4'" 1 +ATOM 3834 O "O4'" . DT D 2 2 ? -10.16843 16.44302 -34.20019 1.000 49.90883 ? 2 DT D "O4'" 1 +ATOM 3835 C "C3'" . DT D 2 2 ? -11.54994 18.02770 -33.07497 1.000 40.79801 ? 2 DT D "C3'" 1 +ATOM 3836 O "O3'" . DT D 2 2 ? -12.90361 17.79139 -33.47810 1.000 45.96068 ? 2 DT D "O3'" 1 +ATOM 3837 C "C2'" . DT D 2 2 ? -11.05188 16.94407 -32.11147 1.000 39.00417 ? 2 DT D "C2'" 1 +ATOM 3838 C "C1'" . DT D 2 2 ? -10.77317 15.82231 -33.09312 1.000 44.88888 ? 2 DT D "C1'" 1 +ATOM 3839 N N1 . DT D 2 2 ? -9.85071 14.75788 -32.59564 1.000 36.59868 ? 2 DT D N1 1 +ATOM 3840 C C2 . DT D 2 2 ? -10.24992 13.45417 -32.69949 1.000 41.03253 ? 2 DT D C2 1 +ATOM 3841 O O2 . DT D 2 2 ? -11.32907 13.13163 -33.15973 1.000 45.31835 ? 2 DT D O2 1 +ATOM 3842 N N3 . DT D 2 2 ? -9.33933 12.53665 -32.24944 1.000 42.18055 ? 2 DT D N3 1 +ATOM 3843 C C4 . DT D 2 2 ? -8.09127 12.79334 -31.71143 1.000 43.87821 ? 2 DT D C4 1 +ATOM 3844 O O4 . DT D 2 2 ? -7.33895 11.89737 -31.34043 1.000 45.03481 ? 2 DT D O4 1 +ATOM 3845 C C5 . DT D 2 2 ? -7.72514 14.18862 -31.63617 1.000 41.93847 ? 2 DT D C5 1 +ATOM 3846 C C7 . DT D 2 2 ? -6.39578 14.58418 -31.07041 1.000 41.38337 ? 2 DT D C7 1 +ATOM 3847 C C6 . DT D 2 2 ? -8.61267 15.09793 -32.08089 1.000 39.28503 ? 2 DT D C6 1 +ATOM 3848 P P . DT D 2 3 ? -14.13776 18.23531 -32.55393 1.000 53.53973 ? 3 DT D P 1 +ATOM 3849 O OP1 . DT D 2 3 ? -15.32460 18.30903 -33.43004 1.000 51.90217 ? 3 DT D OP1 1 +ATOM 3850 O OP2 . DT D 2 3 ? -13.73136 19.36095 -31.69462 1.000 45.44497 ? 3 DT D OP2 1 +ATOM 3851 O "O5'" . DT D 2 3 ? -14.33087 16.99425 -31.57526 1.000 51.05421 ? 3 DT D "O5'" 1 +ATOM 3852 C "C5'" . DT D 2 3 ? -14.76167 15.76225 -32.08645 1.000 50.72876 ? 3 DT D "C5'" 1 +ATOM 3853 C "C4'" . DT D 2 3 ? -15.35089 14.92853 -30.97432 1.000 38.54884 ? 3 DT D "C4'" 1 +ATOM 3854 O "O4'" . DT D 2 3 ? -14.35005 14.72437 -29.94774 1.000 40.37935 ? 3 DT D "O4'" 1 +ATOM 3855 C "C3'" . DT D 2 3 ? -16.55069 15.55931 -30.27206 1.000 42.28662 ? 3 DT D "C3'" 1 +ATOM 3856 O "O3'" . DT D 2 3 ? -17.47481 14.54269 -29.94911 1.000 53.39416 ? 3 DT D "O3'" 1 +ATOM 3857 C "C2'" . DT D 2 3 ? -15.93008 16.17694 -29.01876 1.000 37.81259 ? 3 DT D "C2'" 1 +ATOM 3858 C "C1'" . DT D 2 3 ? -14.85154 15.14747 -28.70109 1.000 38.10926 ? 3 DT D "C1'" 1 +ATOM 3859 N N1 . DT D 2 3 ? -13.70236 15.65597 -27.91485 1.000 37.46471 ? 3 DT D N1 1 +ATOM 3860 C C2 . DT D 2 3 ? -13.16977 14.85039 -26.94819 1.000 34.95466 ? 3 DT D C2 1 +ATOM 3861 O O2 . DT D 2 3 ? -13.61056 13.74144 -26.68638 1.000 34.44340 ? 3 DT D O2 1 +ATOM 3862 N N3 . DT D 2 3 ? -12.09989 15.37325 -26.28968 1.000 30.88120 ? 3 DT D N3 1 +ATOM 3863 C C4 . DT D 2 3 ? -11.50033 16.59331 -26.49800 1.000 35.78353 ? 3 DT D C4 1 +ATOM 3864 O O4 . DT D 2 3 ? -10.53730 16.95891 -25.83895 1.000 37.86851 ? 3 DT D O4 1 +ATOM 3865 C C5 . DT D 2 3 ? -12.10015 17.40840 -27.53720 1.000 38.29565 ? 3 DT D C5 1 +ATOM 3866 C C7 . DT D 2 3 ? -11.53903 18.76596 -27.85144 1.000 44.08969 ? 3 DT D C7 1 +ATOM 3867 C C6 . DT D 2 3 ? -13.16171 16.91256 -28.18968 1.000 37.66842 ? 3 DT D C6 1 +ATOM 3868 P P . DT D 2 4 ? -19.04535 14.85283 -29.88955 1.000 61.93940 ? 4 DT D P 1 +ATOM 3869 O OP1 . DT D 2 4 ? -19.65329 14.03188 -30.96032 1.000 72.71322 ? 4 DT D OP1 1 +ATOM 3870 O OP2 . DT D 2 4 ? -19.25471 16.31907 -29.82514 1.000 58.47198 ? 4 DT D OP2 1 +ATOM 3871 O "O5'" . DT D 2 4 ? -19.47906 14.25498 -28.47607 1.000 59.10363 ? 4 DT D "O5'" 1 +ATOM 3872 C "C5'" . DT D 2 4 ? -19.35787 12.87362 -28.26167 1.000 47.64244 ? 4 DT D "C5'" 1 +ATOM 3873 C "C4'" . DT D 2 4 ? -19.03729 12.56942 -26.81591 1.000 43.53594 ? 4 DT D "C4'" 1 +ATOM 3874 O "O4'" . DT D 2 4 ? -17.79502 13.21070 -26.43267 1.000 40.04575 ? 4 DT D "O4'" 1 +ATOM 3875 C "C3'" . DT D 2 4 ? -20.08456 13.02014 -25.79392 1.000 46.88024 ? 4 DT D "C3'" 1 +ATOM 3876 O "O3'" . DT D 2 4 ? -20.42562 11.89673 -24.99339 1.000 46.49560 ? 4 DT D "O3'" 1 +ATOM 3877 C "C2'" . DT D 2 4 ? -19.35400 14.11125 -24.97584 1.000 43.54840 ? 4 DT D "C2'" 1 +ATOM 3878 C "C1'" . DT D 2 4 ? -17.90789 13.65747 -25.10653 1.000 38.62737 ? 4 DT D "C1'" 1 +ATOM 3879 N N1 . DT D 2 4 ? -16.87464 14.72318 -24.91042 1.000 39.28081 ? 4 DT D N1 1 +ATOM 3880 C C2 . DT D 2 4 ? -15.74975 14.43290 -24.16886 1.000 35.14718 ? 4 DT D C2 1 +ATOM 3881 O O2 . DT D 2 4 ? -15.57425 13.36488 -23.61658 1.000 31.86062 ? 4 DT D O2 1 +ATOM 3882 N N3 . DT D 2 4 ? -14.83350 15.45214 -24.07992 1.000 33.22937 ? 4 DT D N3 1 +ATOM 3883 C C4 . DT D 2 4 ? -14.92460 16.70527 -24.65475 1.000 37.61232 ? 4 DT D C4 1 +ATOM 3884 O O4 . DT D 2 4 ? -14.04787 17.56059 -24.50506 1.000 36.67103 ? 4 DT D O4 1 +ATOM 3885 C C5 . DT D 2 4 ? -16.12805 16.94577 -25.42992 1.000 37.74257 ? 4 DT D C5 1 +ATOM 3886 C C7 . DT D 2 4 ? -16.34383 18.27364 -26.10282 1.000 33.50631 ? 4 DT D C7 1 +ATOM 3887 C C6 . DT D 2 4 ? -17.02888 15.95186 -25.52789 1.000 40.20058 ? 4 DT D C6 1 +ATOM 3888 P P . DT D 2 5 ? -21.79198 11.85793 -24.15574 1.000 52.51097 ? 5 DT D P 1 +ATOM 3889 O OP1 . DT D 2 5 ? -22.35938 10.50298 -24.33876 1.000 54.92619 ? 5 DT D OP1 1 +ATOM 3890 O OP2 . DT D 2 5 ? -22.60385 13.05782 -24.47444 1.000 54.00821 ? 5 DT D OP2 1 +ATOM 3891 O "O5'" . DT D 2 5 ? -21.28673 11.98871 -22.65377 1.000 45.85572 ? 5 DT D "O5'" 1 +ATOM 3892 C "C5'" . DT D 2 5 ? -20.34907 11.06259 -22.17682 1.000 43.67388 ? 5 DT D "C5'" 1 +ATOM 3893 C "C4'" . DT D 2 5 ? -19.51849 11.63904 -21.05047 1.000 41.19285 ? 5 DT D "C4'" 1 +ATOM 3894 O "O4'" . DT D 2 5 ? -18.52587 12.55838 -21.55382 1.000 38.75066 ? 5 DT D "O4'" 1 +ATOM 3895 C "C3'" . DT D 2 5 ? -20.27181 12.45423 -20.00448 1.000 40.66083 ? 5 DT D "C3'" 1 +ATOM 3896 O "O3'" . DT D 2 5 ? -20.72231 11.60116 -18.96060 1.000 40.40282 ? 5 DT D "O3'" 1 +ATOM 3897 C "C2'" . DT D 2 5 ? -19.19152 13.43250 -19.49586 1.000 36.82856 ? 5 DT D "C2'" 1 +ATOM 3898 C "C1'" . DT D 2 5 ? -17.99098 13.14663 -20.40916 1.000 34.11266 ? 5 DT D "C1'" 1 +ATOM 3899 N N1 . DT D 2 5 ? -17.22686 14.36664 -20.76910 1.000 36.23068 ? 5 DT D N1 1 +ATOM 3900 C C2 . DT D 2 5 ? -15.87862 14.39402 -20.52568 1.000 31.20260 ? 5 DT D C2 1 +ATOM 3901 O O2 . DT D 2 5 ? -15.26150 13.44870 -20.06709 1.000 29.25660 ? 5 DT D O2 1 +ATOM 3902 N N3 . DT D 2 5 ? -15.25906 15.56315 -20.86505 1.000 31.45967 ? 5 DT D N3 1 +ATOM 3903 C C4 . DT D 2 5 ? -15.86027 16.70090 -21.39596 1.000 33.89418 ? 5 DT D C4 1 +ATOM 3904 O O4 . DT D 2 5 ? -15.21841 17.71571 -21.65995 1.000 35.79531 ? 5 DT D O4 1 +ATOM 3905 C C5 . DT D 2 5 ? -17.28337 16.60925 -21.61029 1.000 34.57082 ? 5 DT D C5 1 +ATOM 3906 C C7 . DT D 2 5 ? -18.03757 17.76952 -22.18862 1.000 37.62657 ? 5 DT D C7 1 +ATOM 3907 C C6 . DT D 2 5 ? -17.89743 15.45361 -21.28907 1.000 38.09176 ? 5 DT D C6 1 +ATOM 3908 P P . DT D 2 6 ? -21.74719 12.12447 -17.83168 1.000 40.03756 ? 6 DT D P 1 +ATOM 3909 O OP1 . DT D 2 6 ? -22.20003 10.89033 -17.13007 1.000 43.21641 ? 6 DT D OP1 1 +ATOM 3910 O OP2 . DT D 2 6 ? -22.71933 13.09466 -18.39463 1.000 37.03311 ? 6 DT D OP2 1 +ATOM 3911 O "O5'" . DT D 2 6 ? -20.83352 12.92797 -16.80544 1.000 36.23022 ? 6 DT D "O5'" 1 +ATOM 3912 C "C5'" . DT D 2 6 ? -19.88573 12.23801 -16.00831 1.000 34.21010 ? 6 DT D "C5'" 1 +ATOM 3913 C "C4'" . DT D 2 6 ? -19.75863 12.89871 -14.65945 1.000 37.12786 ? 6 DT D "C4'" 1 +ATOM 3914 O "O4'" . DT D 2 6 ? -18.90229 14.06528 -14.77090 1.000 34.77743 ? 6 DT D "O4'" 1 +ATOM 3915 C "C3'" . DT D 2 6 ? -21.07296 13.39705 -14.04894 1.000 40.03817 ? 6 DT D "C3'" 1 +ATOM 3916 O "O3'" . DT D 2 6 ? -21.04453 13.11348 -12.66028 1.000 40.26263 ? 6 DT D "O3'" 1 +ATOM 3917 C "C2'" . DT D 2 6 ? -21.02777 14.91138 -14.32257 1.000 35.64519 ? 6 DT D "C2'" 1 +ATOM 3918 C "C1'" . DT D 2 6 ? -19.53365 15.18166 -14.19159 1.000 36.01276 ? 6 DT D "C1'" 1 +ATOM 3919 N N1 . DT D 2 6 ? -19.02654 16.35852 -14.94893 1.000 34.23517 ? 6 DT D N1 1 +ATOM 3920 C C2 . DT D 2 6 ? -18.15590 17.22896 -14.33367 1.000 35.55437 ? 6 DT D C2 1 +ATOM 3921 O O2 . DT D 2 6 ? -17.83850 17.13385 -13.16687 1.000 35.56348 ? 6 DT D O2 1 +ATOM 3922 N N3 . DT D 2 6 ? -17.70327 18.24919 -15.13826 1.000 30.89751 ? 6 DT D N3 1 +ATOM 3923 C C4 . DT D 2 6 ? -18.00748 18.44961 -16.47518 1.000 35.52961 ? 6 DT D C4 1 +ATOM 3924 O O4 . DT D 2 6 ? -17.53598 19.38199 -17.12734 1.000 36.10401 ? 6 DT D O4 1 +ATOM 3925 C C5 . DT D 2 6 ? -18.89642 17.47512 -17.06046 1.000 35.59948 ? 6 DT D C5 1 +ATOM 3926 C C7 . DT D 2 6 ? -19.30299 17.59035 -18.50128 1.000 33.11269 ? 6 DT D C7 1 +ATOM 3927 C C6 . DT D 2 6 ? -19.34662 16.48429 -16.27834 1.000 32.32945 ? 6 DT D C6 1 +ATOM 3928 P P . DA D 2 7 ? -22.38339 12.86183 -11.81308 1.000 47.47402 ? 7 DA D P 1 +ATOM 3929 O OP1 . DA D 2 7 ? -21.99906 11.89573 -10.75737 1.000 51.44368 ? 7 DA D OP1 1 +ATOM 3930 O OP2 . DA D 2 7 ? -23.53480 12.61590 -12.70147 1.000 45.22645 ? 7 DA D OP2 1 +ATOM 3931 O "O5'" . DA D 2 7 ? -22.60209 14.24675 -11.06756 1.000 45.18055 ? 7 DA D "O5'" 1 +ATOM 3932 C "C5'" . DA D 2 7 ? -21.63844 14.65886 -10.13453 1.000 40.36469 ? 7 DA D "C5'" 1 +ATOM 3933 C "C4'" . DA D 2 7 ? -21.58925 16.16897 -10.05491 1.000 42.62598 ? 7 DA D "C4'" 1 +ATOM 3934 O "O4'" . DA D 2 7 ? -21.37275 16.71931 -11.36553 1.000 43.89997 ? 7 DA D "O4'" 1 +ATOM 3935 C "C3'" . DA D 2 7 ? -22.84584 16.83885 -9.50175 1.000 56.30388 ? 7 DA D "C3'" 1 +ATOM 3936 O "O3'" . DA D 2 7 ? -22.51752 17.42756 -8.23656 1.000 70.60601 ? 7 DA D "O3'" 1 +ATOM 3937 C "C2'" . DA D 2 7 ? -23.23999 17.87766 -10.57632 1.000 51.11512 ? 7 DA D "C2'" 1 +ATOM 3938 C "C1'" . DA D 2 7 ? -21.98369 17.98033 -11.43485 1.000 43.31265 ? 7 DA D "C1'" 1 +ATOM 3939 N N9 . DA D 2 7 ? -22.23778 18.28307 -12.84750 1.000 39.89303 ? 7 DA D N9 1 +ATOM 3940 C C8 . DA D 2 7 ? -23.24832 17.80040 -13.63192 1.000 43.49583 ? 7 DA D C8 1 +ATOM 3941 N N7 . DA D 2 7 ? -23.20451 18.22728 -14.87315 1.000 44.86354 ? 7 DA D N7 1 +ATOM 3942 C C5 . DA D 2 7 ? -22.08015 19.04178 -14.90465 1.000 42.68808 ? 7 DA D C5 1 +ATOM 3943 C C6 . DA D 2 7 ? -21.47955 19.80103 -15.93409 1.000 40.76720 ? 7 DA D C6 1 +ATOM 3944 N N6 . DA D 2 7 ? -21.95739 19.86043 -17.17953 1.000 41.65141 ? 7 DA D N6 1 +ATOM 3945 N N1 . DA D 2 7 ? -20.36799 20.49942 -15.63096 1.000 42.02238 ? 7 DA D N1 1 +ATOM 3946 C C2 . DA D 2 7 ? -19.88959 20.44198 -14.38550 1.000 38.97764 ? 7 DA D C2 1 +ATOM 3947 N N3 . DA D 2 7 ? -20.35980 19.76516 -13.33646 1.000 46.91943 ? 7 DA D N3 1 +ATOM 3948 C C4 . DA D 2 7 ? -21.46920 19.07874 -13.66901 1.000 43.84582 ? 7 DA D C4 1 +ATOM 3949 P P . DT D 2 8 ? -23.31207 18.69249 -7.64348 1.000 78.97146 ? 8 DT D P 1 +ATOM 3950 O OP1 . DT D 2 8 ? -22.97935 18.71397 -6.20044 1.000 85.26174 ? 8 DT D OP1 1 +ATOM 3951 O OP2 . DT D 2 8 ? -24.73524 18.64354 -8.06116 1.000 83.82023 ? 8 DT D OP2 1 +ATOM 3952 O "O5'" . DT D 2 8 ? -22.59758 19.94716 -8.33244 1.000 67.17208 ? 8 DT D "O5'" 1 +ATOM 3953 C "C5'" . DT D 2 8 ? -21.17394 20.00296 -8.39698 1.000 64.81816 ? 8 DT D "C5'" 1 +ATOM 3954 C "C4'" . DT D 2 8 ? -20.71089 21.28499 -9.06686 1.000 66.83009 ? 8 DT D "C4'" 1 +ATOM 3955 O "O4'" . DT D 2 8 ? -20.94545 21.20153 -10.48216 1.000 65.64274 ? 8 DT D "O4'" 1 +ATOM 3956 C "C3'" . DT D 2 8 ? -21.42343 22.54239 -8.58440 1.000 75.55408 ? 8 DT D "C3'" 1 +ATOM 3957 O "O3'" . DT D 2 8 ? -20.56865 23.25637 -7.70883 1.000 88.76971 ? 8 DT D "O3'" 1 +ATOM 3958 C "C2'" . DT D 2 8 ? -21.73631 23.35022 -9.85809 1.000 69.73387 ? 8 DT D "C2'" 1 +ATOM 3959 C "C1'" . DT D 2 8 ? -21.21697 22.48307 -11.00362 1.000 64.58039 ? 8 DT D "C1'" 1 +ATOM 3960 N N1 . DT D 2 8 ? -22.19054 22.31083 -12.11904 1.000 59.42683 ? 8 DT D N1 1 +ATOM 3961 C C2 . DT D 2 8 ? -21.93135 22.89156 -13.33842 1.000 61.54143 ? 8 DT D C2 1 +ATOM 3962 O O2 . DT D 2 8 ? -20.94628 23.57663 -13.55716 1.000 70.04308 ? 8 DT D O2 1 +ATOM 3963 N N3 . DT D 2 8 ? -22.87652 22.64402 -14.30148 1.000 54.57544 ? 8 DT D N3 1 +ATOM 3964 C C4 . DT D 2 8 ? -24.02595 21.88282 -14.16806 1.000 53.14336 ? 8 DT D C4 1 +ATOM 3965 O O4 . DT D 2 8 ? -24.81501 21.71533 -15.09274 1.000 57.68107 ? 8 DT D O4 1 +ATOM 3966 C C5 . DT D 2 8 ? -24.23111 21.29693 -12.86499 1.000 54.18638 ? 8 DT D C5 1 +ATOM 3967 C C7 . DT D 2 8 ? -25.44234 20.45053 -12.60077 1.000 56.34441 ? 8 DT D C7 1 +ATOM 3968 C C6 . DT D 2 8 ? -23.31120 21.52991 -11.91805 1.000 54.52841 ? 8 DT D C6 1 +ATOM 3969 P P . DA D 2 9 ? -21.15710 24.39808 -6.74763 1.000 102.20895 ? 9 DA D P 1 +ATOM 3970 O OP1 . DA D 2 9 ? -20.53301 24.21461 -5.41782 1.000 109.76770 ? 9 DA D OP1 1 +ATOM 3971 O OP2 . DA D 2 9 ? -22.63265 24.38376 -6.87604 1.000 109.75282 ? 9 DA D OP2 1 +ATOM 3972 O "O5'" . DA D 2 9 ? -20.61326 25.75132 -7.40134 1.000 104.54624 ? 9 DA D "O5'" 1 +ATOM 3973 C "C5'" . DA D 2 9 ? -19.21559 25.93307 -7.58976 1.000 104.28424 ? 9 DA D "C5'" 1 +ATOM 3974 C "C4'" . DA D 2 9 ? -18.89968 26.25865 -9.04005 1.000 102.91553 ? 9 DA D "C4'" 1 +ATOM 3975 O "O4'" . DA D 2 9 ? -20.10028 26.16323 -9.84029 1.000 103.02271 ? 9 DA D "O4'" 1 +ATOM 3976 C "C3'" . DA D 2 9 ? -18.33832 27.66537 -9.28126 1.000 98.87500 ? 9 DA D "C3'" 1 +ATOM 3977 O "O3'" . DA D 2 9 ? -17.00508 27.57728 -9.77282 1.000 95.68659 ? 9 DA D "O3'" 1 +ATOM 3978 C "C2'" . DA D 2 9 ? -19.28864 28.29014 -10.31930 1.000 99.09667 ? 9 DA D "C2'" 1 +ATOM 3979 C "C1'" . DA D 2 9 ? -19.99718 27.07401 -10.90027 1.000 100.34360 ? 9 DA D "C1'" 1 +ATOM 3980 N N9 . DA D 2 9 ? -21.33848 27.35824 -11.40154 1.000 100.64368 ? 9 DA D N9 1 +HETATM 3981 O O . HOH E 3 . ? -2.84026 24.98732 -3.68003 1.000 77.51541 ? 301 HOH C O 1 +HETATM 3982 O O . HOH E 3 . ? 19.65199 14.39815 -13.38507 1.000 48.90552 ? 302 HOH C O 1 +HETATM 3983 O O . HOH E 3 . ? 8.69725 3.23151 -31.23139 1.000 55.37444 ? 303 HOH C O 1 +HETATM 3984 O O . HOH E 3 . ? 14.62456 11.65632 -11.20587 1.000 48.96283 ? 304 HOH C O 1 +HETATM 3985 O O . HOH E 3 . ? -16.48057 1.60576 -9.93218 1.000 61.43948 ? 305 HOH C O 1 +HETATM 3986 O O . HOH E 3 . ? 7.90422 -4.89920 -22.47558 1.000 34.33649 ? 306 HOH C O 1 +HETATM 3987 O O . HOH E 3 . ? 6.80672 22.18271 -18.56813 1.000 47.74797 ? 307 HOH C O 1 +HETATM 3988 O O . HOH E 3 . ? -9.00364 16.69908 8.62322 1.000 58.28042 ? 308 HOH C O 1 +HETATM 3989 O O . HOH E 3 . ? 22.89182 5.67294 -13.75369 1.000 59.01684 ? 309 HOH C O 1 +HETATM 3990 O O . HOH E 3 . ? 12.03449 4.89388 -11.62321 1.000 36.11529 ? 310 HOH C O 1 +HETATM 3991 O O . HOH E 3 . ? -18.71488 19.44860 -11.20237 1.000 51.35763 ? 311 HOH C O 1 +HETATM 3992 O O . HOH E 3 . ? -1.22296 2.96617 -5.92357 1.000 47.33400 ? 312 HOH C O 1 +HETATM 3993 O O . HOH E 3 . ? 4.44933 19.79518 -15.06338 1.000 39.19108 ? 313 HOH C O 1 +HETATM 3994 O O . HOH E 3 . ? -2.99032 5.49544 -9.88924 1.000 34.71164 ? 314 HOH C O 1 +HETATM 3995 O O . HOH E 3 . ? 9.43565 3.44363 -11.29894 1.000 35.81636 ? 315 HOH C O 1 +HETATM 3996 O O . HOH E 3 . ? -4.74173 8.61966 -16.33993 1.000 33.26504 ? 316 HOH C O 1 +HETATM 3997 O O . HOH E 3 . ? -12.75175 14.42239 -22.66538 1.000 33.88563 ? 317 HOH C O 1 +HETATM 3998 O O . HOH E 3 . ? -13.18503 3.20222 -3.05481 1.000 43.76864 ? 318 HOH C O 1 +HETATM 3999 O O . HOH E 3 . ? -14.94921 7.09709 -19.88586 1.000 46.67681 ? 319 HOH C O 1 +HETATM 4000 O O . HOH E 3 . ? -0.94829 -0.64912 -12.94873 1.000 33.90108 ? 320 HOH C O 1 +HETATM 4001 O O . HOH E 3 . ? -3.69546 -3.58404 -31.33426 1.000 51.69925 ? 321 HOH C O 1 +HETATM 4002 O O . HOH E 3 . ? 12.53406 9.73333 -10.27237 1.000 52.43567 ? 322 HOH C O 1 +HETATM 4003 O O . HOH E 3 . ? -9.94792 3.35037 -30.49196 1.000 38.89144 ? 323 HOH C O 1 +HETATM 4004 O O . HOH E 3 . ? -14.30422 11.13589 -14.66769 1.000 32.30997 ? 324 HOH C O 1 +HETATM 4005 O O . HOH E 3 . ? 11.30737 15.24073 -10.63845 1.000 44.51880 ? 325 HOH C O 1 +HETATM 4006 O O . HOH E 3 . ? 6.50067 14.34116 -14.44637 1.000 31.78252 ? 326 HOH C O 1 +HETATM 4007 O O . HOH E 3 . ? -8.47519 29.07276 -18.47843 1.000 39.99049 ? 327 HOH C O 1 +HETATM 4008 O O . HOH E 3 . ? -6.36663 6.54206 6.11852 1.000 62.18393 ? 328 HOH C O 1 +HETATM 4009 O O . HOH E 3 . ? -6.28463 9.95233 -14.37905 1.000 26.88819 ? 329 HOH C O 1 +HETATM 4010 O O . HOH E 3 . ? 6.45526 13.64599 -31.06731 1.000 60.14836 ? 330 HOH C O 1 +HETATM 4011 O O . HOH E 3 . ? 10.81212 17.59221 -16.43667 1.000 41.91403 ? 331 HOH C O 1 +HETATM 4012 O O . HOH E 3 . ? 0.14975 11.61221 -2.57395 1.000 64.94097 ? 332 HOH C O 1 +HETATM 4013 O O . HOH E 3 . ? 1.24505 12.16926 -29.86837 1.000 57.91103 ? 333 HOH C O 1 +HETATM 4014 O O . HOH E 3 . ? 6.57708 -4.97701 -10.20436 1.000 78.59965 ? 334 HOH C O 1 +HETATM 4015 O O . HOH E 3 . ? 12.16047 10.25549 -14.37049 1.000 35.18967 ? 335 HOH C O 1 +HETATM 4016 O O . HOH E 3 . ? 9.69501 -5.08071 -17.83849 1.000 45.85324 ? 336 HOH C O 1 +HETATM 4017 O O . HOH E 3 . ? 2.84671 23.40746 -20.63238 1.000 42.47874 ? 337 HOH C O 1 +HETATM 4018 O O . HOH E 3 . ? -5.71815 24.30491 -18.30394 1.000 43.78144 ? 338 HOH C O 1 +HETATM 4019 O O . HOH E 3 . ? 19.23201 16.76659 -20.07063 1.000 60.50251 ? 339 HOH C O 1 +HETATM 4020 O O . HOH E 3 . ? -13.20191 26.06379 -5.76423 1.000 44.80850 ? 340 HOH C O 1 +HETATM 4021 O O . HOH E 3 . ? -14.45712 4.49013 -16.38698 1.000 36.12560 ? 341 HOH C O 1 +HETATM 4022 O O . HOH E 3 . ? 0.98491 8.07645 -18.04862 1.000 30.42194 ? 342 HOH C O 1 +HETATM 4023 O O . HOH E 3 . ? -10.74957 -8.75878 -15.84282 1.000 42.94606 ? 343 HOH C O 1 +HETATM 4024 O O . HOH E 3 . ? -18.01635 5.99905 -7.16215 1.000 52.07368 ? 344 HOH C O 1 +HETATM 4025 O O . HOH E 3 . ? -0.68891 12.78003 -30.98666 1.000 54.79280 ? 345 HOH C O 1 +HETATM 4026 O O . HOH E 3 . ? 6.14397 13.91573 -4.72393 1.000 49.96750 ? 346 HOH C O 1 +HETATM 4027 O O . HOH E 3 . ? 22.81306 13.39246 -21.22653 1.000 62.73954 ? 347 HOH C O 1 +HETATM 4028 O O . HOH E 3 . ? -16.62522 13.36858 -13.03968 1.000 38.75582 ? 348 HOH C O 1 +HETATM 4029 O O . HOH E 3 . ? -7.53029 19.21373 -22.84903 1.000 36.61562 ? 349 HOH C O 1 +HETATM 4030 O O . HOH E 3 . ? -15.42341 21.37846 -17.08213 1.000 32.49651 ? 350 HOH C O 1 +HETATM 4031 O O . HOH E 3 . ? -11.25622 11.08441 -14.93228 1.000 27.77276 ? 351 HOH C O 1 +HETATM 4032 O O . HOH E 3 . ? -9.04820 -3.67900 -26.53275 1.000 42.57399 ? 352 HOH C O 1 +HETATM 4033 O O . HOH E 3 . ? 20.80500 2.49929 -19.30636 1.000 56.80060 ? 353 HOH C O 1 +HETATM 4034 O O . HOH E 3 . ? -9.48889 10.10776 -34.96182 1.000 71.89999 ? 354 HOH C O 1 +HETATM 4035 O O . HOH E 3 . ? -14.33369 24.28985 -6.76318 1.000 42.08900 ? 355 HOH C O 1 +HETATM 4036 O O . HOH E 3 . ? -0.60778 2.32998 3.10104 1.000 58.17508 ? 356 HOH C O 1 +HETATM 4037 O O . HOH E 3 . ? -17.55183 8.87516 -2.01153 1.000 44.58008 ? 357 HOH C O 1 +HETATM 4038 O O . HOH E 3 . ? 2.67865 19.32453 -2.80229 1.000 42.41849 ? 358 HOH C O 1 +HETATM 4039 O O . HOH E 3 . ? 20.52988 6.81136 -25.18158 1.000 55.07836 ? 359 HOH C O 1 +HETATM 4040 O O . HOH E 3 . ? -0.47490 5.73619 -11.23470 1.000 34.19704 ? 360 HOH C O 1 +HETATM 4041 O O . HOH E 3 . ? -1.46400 8.97661 -19.20085 1.000 36.21988 ? 361 HOH C O 1 +HETATM 4042 O O . HOH E 3 . ? -9.16603 16.55876 -22.91072 1.000 32.35772 ? 362 HOH C O 1 +HETATM 4043 O O . HOH E 3 . ? 6.39493 7.69754 -8.08316 1.000 38.00504 ? 363 HOH C O 1 +HETATM 4044 O O . HOH E 3 . ? -12.47856 7.06985 -26.28967 1.000 44.83644 ? 364 HOH C O 1 +HETATM 4045 O O . HOH E 3 . ? -19.05573 13.34228 -8.21264 1.000 47.68967 ? 365 HOH C O 1 +HETATM 4046 O O . HOH E 3 . ? 1.42577 15.04044 -30.58033 1.000 71.40884 ? 366 HOH C O 1 +HETATM 4047 O O . HOH E 3 . ? 20.47661 14.10512 -23.60655 1.000 55.65166 ? 367 HOH C O 1 +HETATM 4048 O O . HOH E 3 . ? 17.17796 18.64656 -20.78348 1.000 51.73794 ? 368 HOH C O 1 +HETATM 4049 O O . HOH E 3 . ? -2.00582 0.06920 1.11514 1.000 51.43248 ? 369 HOH C O 1 +HETATM 4050 O O . HOH E 3 . ? 1.45592 -7.33424 -31.71624 1.000 75.52237 ? 370 HOH C O 1 +HETATM 4051 O O . HOH E 3 . ? 6.61080 6.10744 -33.81493 1.000 62.04541 ? 371 HOH C O 1 +HETATM 4052 O O . HOH E 3 . ? -16.87913 10.88144 -18.10843 1.000 45.08412 ? 372 HOH C O 1 +HETATM 4053 O O . HOH E 3 . ? -2.57043 14.00286 -31.55520 1.000 44.74073 ? 373 HOH C O 1 +HETATM 4054 O O . HOH E 3 . ? -15.96526 10.00383 -20.86210 1.000 39.15388 ? 374 HOH C O 1 +HETATM 4055 O O . HOH E 3 . ? 4.60068 17.57777 -3.44422 1.000 49.27710 ? 375 HOH C O 1 +HETATM 4056 O O . HOH E 3 . ? 5.44747 27.85886 -9.30645 1.000 64.41550 ? 376 HOH C O 1 +HETATM 4057 O O . HOH E 3 . ? -12.33840 2.80404 -16.97354 1.000 37.92266 ? 377 HOH C O 1 +HETATM 4058 O O . HOH E 3 . ? 2.92976 -5.36316 -17.21465 1.000 39.71695 ? 378 HOH C O 1 +HETATM 4059 O O . HOH E 3 . ? 12.88776 15.58592 -13.96511 1.000 54.21820 ? 379 HOH C O 1 +HETATM 4060 O O . HOH E 3 . ? 21.24551 15.21399 -20.63280 1.000 81.18293 ? 380 HOH C O 1 +HETATM 4061 O O . HOH E 3 . ? 4.96143 -9.17983 -16.14902 1.000 53.91242 ? 381 HOH C O 1 +HETATM 4062 O O . HOH E 3 . ? 4.18415 14.76956 -3.41546 1.000 48.02771 ? 382 HOH C O 1 +HETATM 4063 O O . HOH E 3 . ? 8.81921 7.28574 -9.90633 1.000 38.03510 ? 383 HOH C O 1 +HETATM 4064 O O . HOH E 3 . ? -16.87115 10.39909 -9.76154 1.000 41.35533 ? 384 HOH C O 1 +HETATM 4065 O O . HOH E 3 . ? 2.78570 0.79979 -7.03925 1.000 68.45683 ? 385 HOH C O 1 +HETATM 4066 O O . HOH E 3 . ? 16.80703 -0.89130 -11.19908 1.000 52.45147 ? 386 HOH C O 1 +HETATM 4067 O O . HOH E 3 . ? -16.37637 6.24185 -14.11792 1.000 48.07662 ? 387 HOH C O 1 +HETATM 4068 O O . HOH E 3 . ? -13.61016 6.82095 -30.05129 1.000 52.01615 ? 388 HOH C O 1 +HETATM 4069 O O . HOH E 3 . ? -2.57017 22.65132 -27.89900 1.000 62.31466 ? 389 HOH C O 1 +HETATM 4070 O O . HOH E 3 . ? 9.22026 8.87216 -27.47802 1.000 55.30672 ? 390 HOH C O 1 +HETATM 4071 O O . HOH E 3 . ? -6.82416 17.29972 7.80003 1.000 66.28319 ? 391 HOH C O 1 +HETATM 4072 O O . HOH E 3 . ? 12.89035 14.25574 -12.22408 1.000 53.76053 ? 392 HOH C O 1 +HETATM 4073 O O . HOH E 3 . ? 7.55010 18.88844 -23.63692 1.000 51.58353 ? 393 HOH C O 1 +HETATM 4074 O O . HOH E 3 . ? -14.26921 27.69061 -23.05148 1.000 46.74545 ? 394 HOH C O 1 +HETATM 4075 O O . HOH E 3 . ? -12.27794 -3.19925 -23.32656 1.000 74.15188 ? 395 HOH C O 1 +HETATM 4076 O O . HOH E 3 . ? -7.51190 31.34489 -21.94078 1.000 62.24791 ? 396 HOH C O 1 +HETATM 4077 O O . HOH E 3 . ? -16.08370 28.48981 -20.06917 1.000 64.53988 ? 397 HOH C O 1 +HETATM 4078 O O . HOH E 3 . ? -8.84222 25.08204 -2.62470 1.000 41.54490 ? 398 HOH C O 1 +HETATM 4079 O O . HOH E 3 . ? -1.47378 -4.04222 -10.92063 1.000 50.13423 ? 399 HOH C O 1 +HETATM 4080 O O . HOH E 3 . ? 3.32338 -1.44032 -35.56443 1.000 69.49365 ? 400 HOH C O 1 +HETATM 4081 O O . HOH E 3 . ? 6.89948 9.71613 -6.40163 1.000 58.82266 ? 401 HOH C O 1 +HETATM 4082 O O . HOH E 3 . ? 2.76330 0.31009 -31.97352 1.000 49.60080 ? 402 HOH C O 1 +HETATM 4083 O O . HOH E 3 . ? 4.87457 1.88788 -31.91917 1.000 52.26280 ? 403 HOH C O 1 +HETATM 4084 O O . HOH E 3 . ? -9.86974 19.59842 -24.00001 1.000 47.00033 ? 404 HOH C O 1 +HETATM 4085 O O . HOH E 3 . ? -12.17389 4.40998 -30.24637 1.000 48.02574 ? 405 HOH C O 1 +HETATM 4086 O O . HOH E 3 . ? -8.10449 23.35734 -24.03276 1.000 54.38225 ? 406 HOH C O 1 +HETATM 4087 O O . HOH E 3 . ? 10.08738 9.45595 -8.79549 1.000 46.85522 ? 407 HOH C O 1 +HETATM 4088 O O . HOH E 3 . ? -4.39156 10.32406 10.98800 1.000 63.00854 ? 408 HOH C O 1 +HETATM 4089 O O . HOH E 3 . ? 13.00964 19.85010 -19.15356 1.000 71.28355 ? 409 HOH C O 1 +HETATM 4090 O O . HOH E 3 . ? 11.21332 -7.51277 -14.46115 1.000 72.86577 ? 410 HOH C O 1 +HETATM 4091 O O . HOH E 3 . ? -6.10255 9.33016 12.05022 1.000 65.36036 ? 411 HOH C O 1 +HETATM 4092 O O . HOH E 3 . ? 19.75565 17.27477 -13.59036 1.000 76.26126 ? 412 HOH C O 1 +HETATM 4093 O O . HOH E 3 . ? 5.47023 10.93676 -4.89320 1.000 51.82683 ? 413 HOH C O 1 +HETATM 4094 O O . HOH E 3 . ? 4.39495 25.43263 -15.89023 1.000 68.16234 ? 414 HOH C O 1 +HETATM 4095 O O . HOH E 3 . ? 3.43168 3.05993 -7.49932 1.000 62.12410 ? 415 HOH C O 1 +HETATM 4096 O O . HOH E 3 . ? -16.80631 4.04293 -7.70659 1.000 63.37640 ? 416 HOH C O 1 +HETATM 4097 O O . HOH E 3 . ? 1.82247 7.38907 -41.24994 1.000 51.95903 ? 417 HOH C O 1 +HETATM 4098 O O . HOH E 3 . ? 5.79178 25.58262 -13.53276 1.000 67.56251 ? 418 HOH C O 1 +HETATM 4099 O O . HOH E 3 . ? -15.58783 21.31703 -23.44358 1.000 47.45836 ? 419 HOH C O 1 +HETATM 4100 O O . HOH E 3 . ? -11.48815 1.06288 -3.51942 1.000 62.33182 ? 420 HOH C O 1 +HETATM 4101 O O . HOH E 3 . ? 5.85790 -8.89808 -18.47583 1.000 71.26029 ? 421 HOH C O 1 +HETATM 4102 O O . HOH E 3 . ? 11.71123 19.73652 -17.29959 1.000 64.72804 ? 422 HOH C O 1 +HETATM 4103 O O . HOH E 3 . ? 4.39702 24.75328 -18.58440 1.000 63.15091 ? 423 HOH C O 1 +HETATM 4104 O O . HOH E 3 . ? 20.04566 16.39914 -22.85162 1.000 54.75745 ? 424 HOH C O 1 +HETATM 4105 O O . HOH E 3 . ? 10.04016 8.85219 -30.25701 1.000 68.49632 ? 425 HOH C O 1 +HETATM 4106 O O . HOH E 3 . ? -16.30086 10.77670 -12.43349 1.000 42.46822 ? 426 HOH C O 1 +HETATM 4107 O O . HOH E 3 . ? 9.11507 17.54464 -25.55681 1.000 53.68424 ? 427 HOH C O 1 +HETATM 4108 O O . HOH E 3 . ? -18.36534 7.78174 -9.44003 1.000 48.78796 ? 428 HOH C O 1 +HETATM 4109 O O . HOH E 3 . ? -11.29286 1.22663 -32.04079 1.000 50.35823 ? 429 HOH C O 1 +HETATM 4110 O O . HOH E 3 . ? 4.44272 8.59114 -3.75085 1.000 69.86201 ? 430 HOH C O 1 +HETATM 4111 O O . HOH E 3 . ? 7.19673 4.63457 -37.77088 1.000 67.71995 ? 431 HOH C O 1 +HETATM 4112 O O . HOH E 3 . ? -11.07887 -1.79732 -26.69576 1.000 68.12865 ? 432 HOH C O 1 +HETATM 4113 O O . HOH E 3 . ? -14.90761 28.33369 -4.98019 1.000 78.87483 ? 433 HOH C O 1 +HETATM 4114 O O . HOH E 3 . ? 12.00620 10.30326 -31.01167 1.000 68.09293 ? 434 HOH C O 1 +HETATM 4115 O O . HOH F 3 . ? -19.16737 34.68335 14.60951 1.000 50.10325 ? 301 HOH A O 1 +HETATM 4116 O O . HOH F 3 . ? 2.98959 18.48748 10.45278 1.000 57.77792 ? 302 HOH A O 1 +HETATM 4117 O O . HOH F 3 . ? 7.65680 27.16044 -5.00129 1.000 56.20567 ? 303 HOH A O 1 +HETATM 4118 O O . HOH F 3 . ? 18.85405 42.65500 0.00000 0.50 34.76078 ? 304 HOH A O 1 +HETATM 4119 O O . HOH F 3 . ? 18.43489 25.88526 7.96520 1.000 50.39242 ? 305 HOH A O 1 +HETATM 4120 O O . HOH F 3 . ? 6.99773 36.77063 -6.43174 1.000 49.62556 ? 306 HOH A O 1 +HETATM 4121 O O . HOH F 3 . ? -10.63832 35.29985 11.76672 1.000 58.43666 ? 307 HOH A O 1 +HETATM 4122 O O . HOH F 3 . ? -20.50150 22.10127 20.20465 1.000 65.17183 ? 308 HOH A O 1 +HETATM 4123 O O . HOH F 3 . ? 16.80879 23.25286 20.77784 1.000 58.02870 ? 309 HOH A O 1 +HETATM 4124 O O . HOH F 3 . ? 5.16494 28.52069 17.24854 1.000 31.79443 ? 310 HOH A O 1 +HETATM 4125 O O . HOH F 3 . ? -7.78098 14.68526 22.71269 1.000 35.57071 ? 311 HOH A O 1 +HETATM 4126 O O . HOH F 3 . ? 1.58953 23.35677 6.41806 1.000 39.58290 ? 312 HOH A O 1 +HETATM 4127 O O . HOH F 3 . ? -5.24547 41.90954 6.36376 1.000 64.20313 ? 313 HOH A O 1 +HETATM 4128 O O . HOH F 3 . ? -21.83498 30.06541 11.91983 1.000 63.40615 ? 314 HOH A O 1 +HETATM 4129 O O . HOH F 3 . ? 3.84790 29.04212 -6.46300 1.000 73.46438 ? 315 HOH A O 1 +HETATM 4130 O O . HOH F 3 . ? -6.46738 32.87484 31.82969 1.000 56.16535 ? 316 HOH A O 1 +HETATM 4131 O O . HOH F 3 . ? -11.47270 24.89398 12.34740 1.000 38.50597 ? 317 HOH A O 1 +HETATM 4132 O O . HOH F 3 . ? 3.54713 25.64700 10.52567 1.000 31.03650 ? 318 HOH A O 1 +HETATM 4133 O O . HOH F 3 . ? 17.23245 33.30022 14.13487 1.000 36.28082 ? 319 HOH A O 1 +HETATM 4134 O O . HOH F 3 . ? 15.81729 45.69146 18.43493 1.000 50.63990 ? 320 HOH A O 1 +HETATM 4135 O O . HOH F 3 . ? 13.09490 26.27693 26.55807 1.000 46.37944 ? 321 HOH A O 1 +HETATM 4136 O O . HOH F 3 . ? 9.17840 15.86987 27.02399 1.000 40.17575 ? 322 HOH A O 1 +HETATM 4137 O O . HOH F 3 . ? 13.16195 33.93241 23.79899 1.000 35.77528 ? 323 HOH A O 1 +HETATM 4138 O O . HOH F 3 . ? -3.90490 39.73084 15.95333 1.000 35.77506 ? 324 HOH A O 1 +HETATM 4139 O O . HOH F 3 . ? 1.12799 10.96321 12.34114 1.000 51.07969 ? 325 HOH A O 1 +HETATM 4140 O O . HOH F 3 . ? -11.74390 30.23598 15.37919 1.000 33.66982 ? 326 HOH A O 1 +HETATM 4141 O O . HOH F 3 . ? 13.74675 23.15463 4.12078 1.000 41.53162 ? 327 HOH A O 1 +HETATM 4142 O O . HOH F 3 . ? 14.84851 24.21412 17.39307 1.000 39.97513 ? 328 HOH A O 1 +HETATM 4143 O O . HOH F 3 . ? 7.16261 21.88079 4.18527 1.000 57.83387 ? 329 HOH A O 1 +HETATM 4144 O O . HOH F 3 . ? 1.43972 19.33051 13.37472 1.000 32.04267 ? 330 HOH A O 1 +HETATM 4145 O O . HOH F 3 . ? -8.95609 23.50419 11.91537 1.000 45.85891 ? 331 HOH A O 1 +HETATM 4146 O O . HOH F 3 . ? 15.38649 26.90437 20.76615 1.000 50.79475 ? 332 HOH A O 1 +HETATM 4147 O O . HOH F 3 . ? -0.49103 27.92762 18.86595 1.000 31.34139 ? 333 HOH A O 1 +HETATM 4148 O O . HOH F 3 . ? 6.51956 13.63400 12.38519 1.000 60.38605 ? 334 HOH A O 1 +HETATM 4149 O O . HOH F 3 . ? 19.78963 33.28526 9.81150 1.000 54.72208 ? 335 HOH A O 1 +HETATM 4150 O O . HOH F 3 . ? -6.05197 34.12801 15.24589 1.000 34.00740 ? 336 HOH A O 1 +HETATM 4151 O O . HOH F 3 . ? 11.71567 30.95151 16.11727 1.000 26.17144 ? 337 HOH A O 1 +HETATM 4152 O O . HOH F 3 . ? -16.59994 38.41012 22.33313 1.000 47.31008 ? 338 HOH A O 1 +HETATM 4153 O O . HOH F 3 . ? 9.52676 36.18510 24.00609 1.000 30.88680 ? 339 HOH A O 1 +HETATM 4154 O O . HOH F 3 . ? -2.08760 39.52380 3.78175 1.000 35.11530 ? 340 HOH A O 1 +HETATM 4155 O O . HOH F 3 . ? 6.61169 29.87738 15.43388 1.000 28.55239 ? 341 HOH A O 1 +HETATM 4156 O O . HOH F 3 . ? 0.92216 25.84503 11.93150 1.000 32.67082 ? 342 HOH A O 1 +HETATM 4157 O O . HOH F 3 . ? 8.89504 48.89536 19.68670 1.000 39.11840 ? 343 HOH A O 1 +HETATM 4158 O O . HOH F 3 . ? -0.94415 31.70977 30.77553 1.000 53.55922 ? 344 HOH A O 1 +HETATM 4159 O O . HOH F 3 . ? 1.88322 28.67810 20.14905 1.000 35.45396 ? 345 HOH A O 1 +HETATM 4160 O O . HOH F 3 . ? -3.30411 18.05720 35.44059 1.000 65.68690 ? 346 HOH A O 1 +HETATM 4161 O O . HOH F 3 . ? -8.45890 31.77708 9.10607 1.000 60.91329 ? 347 HOH A O 1 +HETATM 4162 O O . HOH F 3 . ? -12.35031 34.49863 13.85350 1.000 55.27732 ? 348 HOH A O 1 +HETATM 4163 O O . HOH F 3 . ? -4.07629 37.90346 4.56282 1.000 46.81154 ? 349 HOH A O 1 +HETATM 4164 O O . HOH F 3 . ? 10.09829 22.65147 31.51638 1.000 38.37728 ? 350 HOH A O 1 +HETATM 4165 O O . HOH F 3 . ? -9.11966 14.69791 18.28947 1.000 46.88829 ? 351 HOH A O 1 +HETATM 4166 O O . HOH F 3 . ? -18.16084 17.99505 32.40313 1.000 70.96305 ? 352 HOH A O 1 +HETATM 4167 O O . HOH F 3 . ? -14.10571 31.65933 12.13303 1.000 50.91489 ? 353 HOH A O 1 +HETATM 4168 O O . HOH F 3 . ? 14.68496 30.89147 15.82235 1.000 32.96258 ? 354 HOH A O 1 +HETATM 4169 O O . HOH F 3 . ? 18.82488 27.92237 10.73134 1.000 46.76306 ? 355 HOH A O 1 +HETATM 4170 O O . HOH F 3 . ? 3.52865 34.81790 -8.70515 1.000 48.57167 ? 356 HOH A O 1 +HETATM 4171 O O . HOH F 3 . ? 14.44138 32.14174 35.57105 1.000 57.93079 ? 357 HOH A O 1 +HETATM 4172 O O . HOH F 3 . ? 10.83953 10.95010 16.09203 1.000 45.88104 ? 358 HOH A O 1 +HETATM 4173 O O . HOH F 3 . ? -2.59306 14.46356 17.47719 1.000 41.30996 ? 359 HOH A O 1 +HETATM 4174 O O . HOH F 3 . ? 17.74436 32.15744 -4.36660 1.000 48.11385 ? 360 HOH A O 1 +HETATM 4175 O O . HOH F 3 . ? 6.00745 43.96557 19.78847 1.000 48.19983 ? 361 HOH A O 1 +HETATM 4176 O O . HOH F 3 . ? -5.71844 34.01526 5.55169 1.000 44.53001 ? 362 HOH A O 1 +HETATM 4177 O O . HOH F 3 . ? -6.85935 41.76528 19.93049 1.000 56.68938 ? 363 HOH A O 1 +HETATM 4178 O O . HOH F 3 . ? 17.35341 30.45309 19.10175 1.000 44.80912 ? 364 HOH A O 1 +HETATM 4179 O O . HOH F 3 . ? -5.97098 27.92274 8.93812 1.000 38.18951 ? 365 HOH A O 1 +HETATM 4180 O O . HOH F 3 . ? 1.00440 38.23159 -1.91357 1.000 38.45565 ? 366 HOH A O 1 +HETATM 4181 O O . HOH F 3 . ? -6.94960 38.04485 5.01445 1.000 78.27055 ? 367 HOH A O 1 +HETATM 4182 O O . HOH F 3 . ? 1.13080 39.24759 -4.44510 1.000 42.94992 ? 368 HOH A O 1 +HETATM 4183 O O . HOH F 3 . ? 8.03393 38.91921 24.26106 1.000 36.22006 ? 369 HOH A O 1 +HETATM 4184 O O . HOH F 3 . ? 5.45173 17.56089 12.11237 1.000 46.66125 ? 370 HOH A O 1 +HETATM 4185 O O . HOH F 3 . ? 12.19265 40.95113 26.17011 1.000 63.92421 ? 371 HOH A O 1 +HETATM 4186 O O . HOH F 3 . ? 15.56282 42.65500 0.00000 0.50 40.32631 ? 372 HOH A O 1 +HETATM 4187 O O . HOH F 3 . ? -2.42461 43.38241 21.68415 1.000 52.78029 ? 373 HOH A O 1 +HETATM 4188 O O . HOH F 3 . ? 17.46498 23.59759 15.66413 1.000 65.67106 ? 374 HOH A O 1 +HETATM 4189 O O . HOH F 3 . ? -6.63124 30.28525 7.25095 1.000 59.10593 ? 375 HOH A O 1 +HETATM 4190 O O . HOH F 3 . ? 0.88292 32.17942 32.22781 1.000 62.96166 ? 376 HOH A O 1 +HETATM 4191 O O . HOH F 3 . ? 18.12871 28.84608 3.17052 1.000 44.59237 ? 377 HOH A O 1 +HETATM 4192 O O . HOH F 3 . ? 2.73918 20.68382 -0.35725 1.000 54.34036 ? 378 HOH A O 1 +HETATM 4193 O O . HOH F 3 . ? -8.38267 27.60943 10.80136 1.000 36.93151 ? 379 HOH A O 1 +HETATM 4194 O O . HOH F 3 . ? 14.35853 47.20304 25.09779 1.000 44.87853 ? 380 HOH A O 1 +HETATM 4195 O O . HOH F 3 . ? 16.47321 29.64279 21.98584 1.000 41.60085 ? 381 HOH A O 1 +HETATM 4196 O O . HOH F 3 . ? -5.21015 21.29823 32.34294 1.000 49.26017 ? 382 HOH A O 1 +HETATM 4197 O O . HOH F 3 . ? 12.75981 22.52313 17.87035 1.000 32.10500 ? 383 HOH A O 1 +HETATM 4198 O O . HOH F 3 . ? 16.85545 26.09011 14.98337 1.000 44.39409 ? 384 HOH A O 1 +HETATM 4199 O O . HOH F 3 . ? 13.94377 26.37509 31.03036 1.000 54.37148 ? 385 HOH A O 1 +HETATM 4200 O O . HOH F 3 . ? -19.86321 26.26012 26.29990 1.000 46.19997 ? 386 HOH A O 1 +HETATM 4201 O O . HOH F 3 . ? -3.64490 35.00537 4.38052 1.000 42.47572 ? 387 HOH A O 1 +HETATM 4202 O O . HOH F 3 . ? 3.63374 42.24424 24.62509 1.000 49.51257 ? 388 HOH A O 1 +HETATM 4203 O O . HOH F 3 . ? -22.64147 33.29954 22.19316 1.000 57.47590 ? 389 HOH A O 1 +HETATM 4204 O O . HOH F 3 . ? -21.04605 35.15083 21.71096 1.000 72.34022 ? 390 HOH A O 1 +HETATM 4205 O O . HOH F 3 . ? 2.21207 15.84278 11.36618 1.000 44.65754 ? 391 HOH A O 1 +HETATM 4206 O O . HOH F 3 . ? -7.26361 38.20422 24.72153 1.000 53.41831 ? 392 HOH A O 1 +HETATM 4207 O O . HOH F 3 . ? 17.38704 30.24977 10.99209 1.000 39.51370 ? 393 HOH A O 1 +HETATM 4208 O O . HOH F 3 . ? -2.08463 38.47532 -4.78079 1.000 57.57944 ? 394 HOH A O 1 +HETATM 4209 O O . HOH F 3 . ? 2.96339 42.44358 28.63006 1.000 55.41582 ? 395 HOH A O 1 +HETATM 4210 O O . HOH F 3 . ? -9.64494 29.91202 9.57081 1.000 56.12312 ? 396 HOH A O 1 +HETATM 4211 O O . HOH F 3 . ? 21.88708 33.13669 7.70821 1.000 55.95949 ? 397 HOH A O 1 +HETATM 4212 O O . HOH F 3 . ? 15.62647 25.49481 24.98418 1.000 53.81824 ? 398 HOH A O 1 +HETATM 4213 O O . HOH F 3 . ? 3.60479 33.06710 -6.75568 1.000 49.95019 ? 399 HOH A O 1 +HETATM 4214 O O . HOH F 3 . ? -5.44486 19.10436 8.07569 1.000 79.94199 ? 400 HOH A O 1 +HETATM 4215 O O . HOH F 3 . ? -2.53376 19.55768 32.76712 1.000 48.44181 ? 401 HOH A O 1 +HETATM 4216 O O . HOH F 3 . ? 7.87603 43.19167 25.75995 1.000 50.74855 ? 402 HOH A O 1 +HETATM 4217 O O . HOH F 3 . ? 5.68313 43.59018 23.94742 1.000 63.37186 ? 403 HOH A O 1 +HETATM 4218 O O . HOH F 3 . ? 16.75117 23.84458 8.15585 1.000 55.12397 ? 404 HOH A O 1 +HETATM 4219 O O . HOH F 3 . ? 17.67511 38.84044 -2.42369 1.000 45.81831 ? 405 HOH A O 1 +HETATM 4220 O O . HOH F 3 . ? 0.45314 32.97331 -6.44633 1.000 53.42039 ? 406 HOH A O 1 +HETATM 4221 O O . HOH F 3 . ? -3.23551 35.01473 -6.05755 1.000 56.27948 ? 407 HOH A O 1 +HETATM 4222 O O . HOH F 3 . ? 4.36564 38.98263 27.31219 1.000 48.10692 ? 408 HOH A O 1 +HETATM 4223 O O . HOH F 3 . ? -0.71323 34.02697 -4.78989 1.000 56.21872 ? 409 HOH A O 1 +HETATM 4224 O O . HOH F 3 . ? 0.71654 17.84147 11.15272 1.000 57.65002 ? 410 HOH A O 1 +HETATM 4225 O O . HOH F 3 . ? -4.95180 31.27159 5.74783 1.000 60.34742 ? 411 HOH A O 1 +HETATM 4226 O O . HOH F 3 . ? 6.80957 45.83045 28.35819 1.000 62.96239 ? 412 HOH A O 1 +HETATM 4227 O O . HOH F 3 . ? 0.20742 40.34684 -0.29222 1.000 45.12314 ? 413 HOH A O 1 +HETATM 4228 O O . HOH F 3 . ? 18.89102 26.39382 12.93998 1.000 53.48270 ? 414 HOH A O 1 +HETATM 4229 O O . HOH F 3 . ? -8.69759 37.27728 26.22541 1.000 49.16416 ? 415 HOH A O 1 +HETATM 4230 O O . HOH F 3 . ? 1.28053 42.65500 0.00000 0.50 42.98991 ? 416 HOH A O 1 +HETATM 4231 O O . HOH F 3 . ? -2.07760 39.90943 1.01519 1.000 53.84592 ? 417 HOH A O 1 +HETATM 4232 O O . HOH F 3 . ? 16.09028 40.99341 24.88867 1.000 47.97491 ? 418 HOH A O 1 +HETATM 4233 O O . HOH F 3 . ? -2.80500 23.97987 7.74148 1.000 52.86584 ? 419 HOH A O 1 +HETATM 4234 O O . HOH F 3 . ? 11.79414 20.98400 4.31793 1.000 59.75076 ? 420 HOH A O 1 +HETATM 4235 O O . HOH F 3 . ? 16.84016 30.61621 13.76912 1.000 39.28724 ? 421 HOH A O 1 +HETATM 4236 O O . HOH F 3 . ? 18.53597 29.22576 15.64141 1.000 60.59538 ? 422 HOH A O 1 +HETATM 4237 O O . HOH F 3 . ? -4.42382 36.71943 -9.15190 1.000 56.85926 ? 423 HOH A O 1 +HETATM 4238 O O . HOH F 3 . ? 9.67136 41.21858 26.57263 1.000 68.64834 ? 424 HOH A O 1 +HETATM 4239 O O . HOH F 3 . ? 8.13273 40.93432 -4.19999 1.000 40.24727 ? 425 HOH A O 1 +HETATM 4240 O O . HOH F 3 . ? 11.18396 14.31582 25.91138 1.000 59.81285 ? 426 HOH A O 1 +HETATM 4241 O O . HOH F 3 . ? -8.07344 25.60042 8.34658 1.000 66.26247 ? 427 HOH A O 1 +HETATM 4242 O O . HOH F 3 . ? 5.94966 39.49636 -4.43209 1.000 39.14042 ? 428 HOH A O 1 +HETATM 4243 O O . HOH F 3 . ? 3.13270 33.09741 -10.66085 1.000 55.63315 ? 429 HOH A O 1 +HETATM 4244 O O . HOH F 3 . ? 10.66260 50.89982 19.35611 1.000 46.65651 ? 430 HOH A O 1 +HETATM 4245 O O . HOH F 3 . ? -7.64993 34.98054 31.55554 1.000 67.43303 ? 431 HOH A O 1 +HETATM 4246 O O . HOH F 3 . ? 5.42329 45.96276 24.86217 1.000 60.04534 ? 432 HOH A O 1 +HETATM 4247 O O . HOH F 3 . ? -4.82608 25.28412 7.51722 1.000 71.71582 ? 433 HOH A O 1 +HETATM 4248 O O . HOH F 3 . ? 4.38528 43.82359 30.18534 1.000 61.16473 ? 434 HOH A O 1 +HETATM 4249 O O . HOH F 3 . ? -1.31490 37.24486 -2.45405 1.000 51.97516 ? 435 HOH A O 1 +HETATM 4250 O O . HOH F 3 . ? 5.63022 36.84187 -8.79986 1.000 46.07224 ? 436 HOH A O 1 +HETATM 4251 O O . HOH F 3 . ? 3.41433 40.70264 -4.64771 1.000 39.00724 ? 437 HOH A O 1 +HETATM 4252 O O . HOH F 3 . ? 24.76605 28.84357 6.39622 1.000 76.82799 ? 438 HOH A O 1 +HETATM 4253 O O . HOH F 3 . ? 9.21788 14.68335 29.90573 1.000 46.57377 ? 439 HOH A O 1 +HETATM 4254 O O . HOH F 3 . ? 10.77353 20.34278 32.98847 1.000 56.10736 ? 440 HOH A O 1 +HETATM 4255 O O . HOH F 3 . ? -9.24318 35.48303 28.85937 1.000 60.08003 ? 441 HOH A O 1 +HETATM 4256 O O . HOH F 3 . ? -8.36550 33.33519 3.99509 1.000 56.94286 ? 442 HOH A O 1 +HETATM 4257 O O . HOH F 3 . ? 5.00356 44.20992 27.00808 1.000 63.28788 ? 443 HOH A O 1 +HETATM 4258 O O . HOH F 3 . ? 10.90348 12.65516 29.23950 1.000 68.94094 ? 444 HOH A O 1 +HETATM 4259 O O . HOH F 3 . ? 2.72245 45.91308 30.39725 1.000 69.19757 ? 445 HOH A O 1 +HETATM 4260 O O . HOH F 3 . ? 3.19240 42.65645 -2.51076 1.000 42.19818 ? 446 HOH A O 1 +HETATM 4261 O O . HOH F 3 . ? 16.56864 29.42123 -8.84944 1.000 65.54430 ? 447 HOH A O 1 +HETATM 4262 O O . HOH F 3 . ? 11.11991 16.54161 31.38884 1.000 60.17794 ? 448 HOH A O 1 +HETATM 4263 O O . HOH G 3 . ? 23.14471 34.52124 24.61050 1.000 54.32960 ? 101 HOH B O 1 +HETATM 4264 O O . HOH G 3 . ? 9.03431 38.57346 31.18918 1.000 70.44766 ? 102 HOH B O 1 +HETATM 4265 O O . HOH G 3 . ? 22.45547 35.41731 19.88201 1.000 43.01140 ? 103 HOH B O 1 +HETATM 4266 O O . HOH G 3 . ? 21.77602 28.31141 18.44909 1.000 46.41917 ? 104 HOH B O 1 +HETATM 4267 O O . HOH G 3 . ? 14.28635 39.62626 26.34962 1.000 43.58857 ? 105 HOH B O 1 +HETATM 4268 O O . HOH G 3 . ? 16.00513 39.95187 22.52897 1.000 41.09760 ? 106 HOH B O 1 +HETATM 4269 O O . HOH G 3 . ? 5.40128 27.33758 35.01452 1.000 46.36263 ? 107 HOH B O 1 +HETATM 4270 O O . HOH G 3 . ? 7.15427 28.61480 32.98415 1.000 37.09838 ? 108 HOH B O 1 +HETATM 4271 O O . HOH G 3 . ? 19.75443 42.59930 18.29811 1.000 50.17946 ? 109 HOH B O 1 +HETATM 4272 O O . HOH G 3 . ? 15.95145 41.14014 18.36659 1.000 32.91429 ? 110 HOH B O 1 +HETATM 4273 O O . HOH G 3 . ? 12.26636 37.64181 24.19843 1.000 41.38199 ? 111 HOH B O 1 +HETATM 4274 O O . HOH G 3 . ? 5.07874 34.50793 39.06814 1.000 63.64838 ? 112 HOH B O 1 +HETATM 4275 O O . HOH G 3 . ? 15.43864 38.77318 30.43368 1.000 50.78179 ? 113 HOH B O 1 +HETATM 4276 O O . HOH G 3 . ? 18.22785 40.62516 21.01182 1.000 51.36627 ? 114 HOH B O 1 +HETATM 4277 O O . HOH G 3 . ? 11.86242 31.01324 36.96473 1.000 46.28109 ? 115 HOH B O 1 +HETATM 4278 O O . HOH G 3 . ? 24.09399 29.30597 27.95285 1.000 65.06928 ? 116 HOH B O 1 +HETATM 4279 O O . HOH G 3 . ? 24.59279 37.23344 18.96234 1.000 48.61295 ? 117 HOH B O 1 +HETATM 4280 O O . HOH G 3 . ? 10.38773 39.05694 25.23185 1.000 49.99768 ? 118 HOH B O 1 +HETATM 4281 O O . HOH G 3 . ? 17.97477 38.64137 31.02396 1.000 62.84556 ? 119 HOH B O 1 +HETATM 4282 O O . HOH G 3 . ? 20.64089 40.55714 21.49602 1.000 74.41260 ? 120 HOH B O 1 +HETATM 4283 O O . HOH G 3 . ? 21.58534 35.73806 22.34711 1.000 42.11900 ? 121 HOH B O 1 +HETATM 4284 O O . HOH G 3 . ? 22.05616 38.51628 22.72907 1.000 43.91102 ? 122 HOH B O 1 +HETATM 4285 O O . HOH G 3 . ? 8.47248 44.58873 32.44399 1.000 66.01272 ? 123 HOH B O 1 +HETATM 4286 O O . HOH G 3 . ? 12.47186 41.64180 29.85798 1.000 60.57397 ? 124 HOH B O 1 +HETATM 4287 O O . HOH G 3 . ? 14.66950 40.69129 28.87834 1.000 44.53558 ? 125 HOH B O 1 +HETATM 4288 O O . HOH H 3 . ? -14.75604 19.62096 -29.58189 1.000 54.09097 ? 101 HOH D O 1 +HETATM 4289 O O . HOH H 3 . ? -18.11406 12.76998 -32.39994 1.000 75.66834 ? 102 HOH D O 1 +HETATM 4290 O O . HOH H 3 . ? -19.36884 22.72343 -16.56263 1.000 50.40851 ? 103 HOH D O 1 +HETATM 4291 O O . HOH H 3 . ? -21.25872 8.49191 -17.85275 1.000 43.16918 ? 104 HOH D O 1 +HETATM 4292 O O . HOH H 3 . ? -13.77039 20.19337 -24.98116 1.000 41.23516 ? 105 HOH D O 1 +HETATM 4293 O O . HOH H 3 . ? -22.08556 15.72274 -18.60651 1.000 44.11124 ? 106 HOH D O 1 +HETATM 4294 O O . HOH H 3 . ? -6.88402 9.30053 -31.99630 1.000 38.14729 ? 107 HOH D O 1 +HETATM 4295 O O . HOH H 3 . ? -15.68879 20.32217 -20.86499 1.000 38.14468 ? 108 HOH D O 1 +HETATM 4296 O O . HOH H 3 . ? -11.75137 18.03535 -22.96751 1.000 37.62062 ? 109 HOH D O 1 +HETATM 4297 O O . HOH H 3 . ? -17.83777 20.98550 -19.47768 1.000 42.36420 ? 110 HOH D O 1 +HETATM 4298 O O . HOH H 3 . ? -13.79988 12.90595 -34.64162 1.000 60.70683 ? 111 HOH D O 1 +HETATM 4299 O O . HOH H 3 . ? -24.15124 17.50320 -17.64917 1.000 55.80532 ? 112 HOH D O 1 +HETATM 4300 O O . HOH H 3 . ? -19.05343 10.97899 -10.48816 1.000 70.66998 ? 113 HOH D O 1 +HETATM 4301 O O . HOH H 3 . ? -9.32698 13.81454 -37.41338 1.000 75.19307 ? 114 HOH D O 1 +HETATM 4302 O O . HOH H 3 . ? -17.92775 19.18676 -29.83554 1.000 54.07905 ? 115 HOH D O 1 +HETATM 4303 O O . HOH H 3 . ? -20.29134 20.88871 -20.07746 1.000 54.30061 ? 116 HOH D O 1 +HETATM 4304 O O . HOH H 3 . ? -19.81017 17.21041 -26.06680 1.000 59.68080 ? 117 HOH D O 1 +HETATM 4305 O O . HOH H 3 . ? -21.27195 16.16373 -21.21555 1.000 40.54537 ? 118 HOH D O 1 +HETATM 4306 O O . HOH H 3 . ? -14.40603 21.29648 -27.54540 1.000 47.96883 ? 119 HOH D O 1 +HETATM 4307 O O . HOH H 3 . ? -21.47380 18.78363 -21.65545 1.000 47.30989 ? 120 HOH D O 1 +# +loop_ +_atom_site_anisotrop.id +_atom_site_anisotrop.type_symbol +_atom_site_anisotrop.pdbx_label_atom_id +_atom_site_anisotrop.pdbx_label_alt_id +_atom_site_anisotrop.pdbx_label_comp_id +_atom_site_anisotrop.pdbx_label_asym_id +_atom_site_anisotrop.pdbx_label_seq_id +_atom_site_anisotrop.pdbx_PDB_ins_code +_atom_site_anisotrop.U[1][1] +_atom_site_anisotrop.U[2][2] +_atom_site_anisotrop.U[3][3] +_atom_site_anisotrop.U[1][2] +_atom_site_anisotrop.U[1][3] +_atom_site_anisotrop.U[2][3] +_atom_site_anisotrop.pdbx_auth_seq_id +_atom_site_anisotrop.pdbx_auth_comp_id +_atom_site_anisotrop.pdbx_auth_asym_id +_atom_site_anisotrop.pdbx_auth_atom_id +1 N N . SER A 15 ? 0.66778 0.50477 0.53953 -0.04977 0.04811 -0.01489 15 SER C N +2 C CA . SER A 15 ? 0.66207 0.52345 0.56023 -0.04476 0.04672 -0.01390 15 SER C CA +3 C C . SER A 15 ? 0.57926 0.44418 0.47974 -0.04100 0.04060 -0.01158 15 SER C C +4 O O . SER A 15 ? 0.67284 0.52815 0.56012 -0.03797 0.03296 -0.00939 15 SER C O +5 C CB . SER A 15 ? 0.70592 0.57925 0.61478 -0.03871 0.04195 -0.01183 15 SER C CB +6 O OG . SER A 15 ? 0.59467 0.48652 0.52217 -0.03233 0.03693 -0.00952 15 SER C OG +7 N N . PRO A 16 ? 0.56265 0.44101 0.47961 -0.04117 0.04380 -0.01238 16 PRO C N +8 C CA . PRO A 16 ? 0.52151 0.40088 0.43848 -0.03950 0.03958 -0.01089 16 PRO C CA +9 C C . PRO A 16 ? 0.48793 0.37676 0.41092 -0.03206 0.02963 -0.00753 16 PRO C C +10 O O . PRO A 16 ? 0.49865 0.40091 0.43496 -0.02753 0.02742 -0.00633 16 PRO C O +11 C CB . PRO A 16 ? 0.55757 0.44957 0.49169 -0.04115 0.04594 -0.01272 16 PRO C CB +12 C CG . PRO A 16 ? 0.60320 0.50514 0.55031 -0.04146 0.05122 -0.01468 16 PRO C CG +13 C CD . PRO A 16 ? 0.51775 0.40793 0.45122 -0.04382 0.05205 -0.01539 16 PRO C CD +14 N N . ARG A 17 ? 0.46196 0.34336 0.37457 -0.03104 0.02363 -0.00640 17 ARG C N +15 C CA . ARG A 17 ? 0.48456 0.37549 0.40330 -0.02452 0.01430 -0.00415 17 ARG C CA +16 C C . ARG A 17 ? 0.46769 0.37406 0.40325 -0.02390 0.01510 -0.00394 17 ARG C C +17 O O . ARG A 17 ? 0.48194 0.38357 0.41352 -0.02746 0.01708 -0.00474 17 ARG C O +18 C CB . ARG A 17 ? 0.53717 0.41291 0.43677 -0.02349 0.00673 -0.00364 17 ARG C CB +19 C CG . ARG A 17 ? 0.63056 0.51695 0.53714 -0.01650 -0.00329 -0.00225 17 ARG C CG +20 C CD . ARG A 17 ? 0.72477 0.59769 0.61434 -0.01550 -0.01122 -0.00238 17 ARG C CD +21 N NE . ARG A 17 ? 0.89242 0.74182 0.75791 -0.01787 -0.01122 -0.00270 17 ARG C NE +22 C CZ . ARG A 17 ? 0.95922 0.79446 0.80719 -0.01471 -0.02007 -0.00251 17 ARG C CZ +23 N NH1 . ARG A 17 ? 0.84438 0.68880 0.69844 -0.00884 -0.02972 -0.00240 17 ARG C NH1 +24 N NH2 . ARG A 17 ? 1.00439 0.81595 0.82839 -0.01746 -0.01935 -0.00276 17 ARG C NH2 +25 N N . ILE A 18 ? 0.42554 0.34902 0.37857 -0.01970 0.01387 -0.00290 18 ILE C N +26 C CA . ILE A 18 ? 0.36191 0.29924 0.32956 -0.01869 0.01380 -0.00249 18 ILE C CA +27 C C . ILE A 18 ? 0.41129 0.35210 0.37792 -0.01536 0.00535 -0.00166 18 ILE C C +28 O O . ILE A 18 ? 0.39542 0.33910 0.36193 -0.01075 -0.00069 -0.00096 18 ILE C O +29 C CB . ILE A 18 ? 0.37747 0.32998 0.36255 -0.01594 0.01614 -0.00191 18 ILE C CB +30 C CG1 . ILE A 18 ? 0.42557 0.37515 0.41158 -0.01840 0.02306 -0.00327 18 ILE C CG1 +31 C CG2 . ILE A 18 ? 0.39889 0.36262 0.39656 -0.01580 0.01720 -0.00166 18 ILE C CG2 +32 C CD1 . ILE A 18 ? 0.48399 0.42515 0.46516 -0.02410 0.03026 -0.00561 18 ILE C CD1 +33 N N . VAL A 19 ? 0.39259 0.33278 0.35805 -0.01773 0.00479 -0.00217 19 VAL C N +34 C CA . VAL A 19 ? 0.34757 0.29179 0.31271 -0.01532 -0.00309 -0.00219 19 VAL C CA +35 C C . VAL A 19 ? 0.40373 0.35994 0.38145 -0.01671 -0.00131 -0.00241 19 VAL C C +36 O O . VAL A 19 ? 0.41664 0.36971 0.39444 -0.02087 0.00477 -0.00278 19 VAL C O +37 C CB . VAL A 19 ? 0.39353 0.32146 0.34007 -0.01740 -0.00706 -0.00293 19 VAL C CB +38 C CG1 . VAL A 19 ? 0.47778 0.41156 0.42539 -0.01400 -0.01656 -0.00355 19 VAL C CG1 +39 C CG2 . VAL A 19 ? 0.40545 0.31752 0.33619 -0.01730 -0.00720 -0.00278 19 VAL C CG2 +40 N N . GLN A 20 ? 0.36241 0.33194 0.35046 -0.01339 -0.00623 -0.00248 20 GLN C N +41 C CA . GLN A 20 ? 0.34525 0.32549 0.34430 -0.01523 -0.00419 -0.00284 20 GLN C CA +42 C C . GLN A 20 ? 0.33246 0.32324 0.33721 -0.01306 -0.01114 -0.00412 20 GLN C C +43 O O . GLN A 20 ? 0.34984 0.34422 0.35532 -0.00857 -0.01702 -0.00456 20 GLN C O +44 C CB . GLN A 20 ? 0.38373 0.37305 0.39523 -0.01432 0.00120 -0.00182 20 GLN C CB +45 C CG . GLN A 20 ? 0.35667 0.35550 0.37594 -0.00934 -0.00203 -0.00126 20 GLN C CG +46 C CD . GLN A 20 ? 0.39931 0.40207 0.42635 -0.00840 0.00319 -0.00008 20 GLN C CD +47 O OE1 . GLN A 20 ? 0.40144 0.39834 0.42676 -0.01076 0.00869 0.00008 20 GLN C OE1 +48 N NE2 . GLN A 20 ? 0.37876 0.39169 0.41469 -0.00489 0.00142 0.00042 20 GLN C NE2 +49 N N . SER A 21 ? 0.34237 0.33866 0.35182 -0.01633 -0.01018 -0.00511 21 SER C N +50 C CA . SER A 21 ? 0.35177 0.36019 0.36872 -0.01504 -0.01595 -0.00714 21 SER C CA +51 C C . SER A 21 ? 0.36030 0.38227 0.39018 -0.01118 -0.01611 -0.00709 21 SER C C +52 O O . SER A 21 ? 0.34738 0.37121 0.38246 -0.01124 -0.01046 -0.00541 21 SER C O +53 C CB . SER A 21 ? 0.32522 0.33695 0.34498 -0.02033 -0.01343 -0.00833 21 SER C CB +54 O OG . SER A 21 ? 0.35086 0.37702 0.38086 -0.01986 -0.01730 -0.01079 21 SER C OG +55 N N . ASN A 22 ? 0.33428 0.36539 0.36910 -0.00754 -0.02283 -0.00919 22 ASN C N +56 C CA . ASN A 22 ? 0.26907 0.31396 0.31672 -0.00452 -0.02259 -0.00978 22 ASN C CA +57 C C . ASN A 22 ? 0.33170 0.38521 0.38864 -0.00874 -0.01685 -0.01014 22 ASN C C +58 O O . ASN A 22 ? 0.28287 0.34333 0.34773 -0.00752 -0.01374 -0.00949 22 ASN C O +59 C CB . ASN A 22 ? 0.34764 0.40226 0.40033 -0.00018 -0.03067 -0.01301 22 ASN C CB +60 C CG . ASN A 22 ? 0.32794 0.37350 0.37114 0.00531 -0.03662 -0.01245 22 ASN C CG +61 O OD1 . ASN A 22 ? 0.36855 0.40122 0.40195 0.00536 -0.03386 -0.00962 22 ASN C OD1 +62 N ND2 . ASN A 22 ? 0.34262 0.39449 0.38839 0.00991 -0.04477 -0.01548 22 ASN C ND2 +63 N N . ASP A 23 ? 0.34067 0.39239 0.39535 -0.01392 -0.01531 -0.01113 23 ASP C N +64 C CA . ASP A 23 ? 0.31563 0.37236 0.37632 -0.01832 -0.00942 -0.01125 23 ASP C CA +65 C C . ASP A 23 ? 0.34522 0.39472 0.40406 -0.01849 -0.00284 -0.00796 23 ASP C C +66 O O . ASP A 23 ? 0.32463 0.37848 0.38902 -0.01985 0.00141 -0.00754 23 ASP C O +67 C CB . ASP A 23 ? 0.33572 0.38993 0.39245 -0.02403 -0.00907 -0.01292 23 ASP C CB +68 C CG . ASP A 23 ? 0.45531 0.51928 0.51619 -0.02422 -0.01574 -0.01698 23 ASP C CG +69 O OD1 . ASP A 23 ? 0.45932 0.53521 0.52940 -0.02068 -0.01911 -0.01906 23 ASP C OD1 +70 O OD2 . ASP A 23 ? 0.50112 0.56116 0.55642 -0.02787 -0.01768 -0.01843 23 ASP C OD2 +71 N N . LEU A 24 ? 0.33015 0.36842 0.38101 -0.01717 -0.00197 -0.00594 24 LEU C N +72 C CA . LEU A 24 ? 0.37255 0.40568 0.42342 -0.01665 0.00365 -0.00355 24 LEU C CA +73 C C . LEU A 24 ? 0.32458 0.36306 0.38109 -0.01196 0.00287 -0.00252 24 LEU C C +74 O O . LEU A 24 ? 0.31761 0.35859 0.37911 -0.01143 0.00650 -0.00136 24 LEU C O +75 C CB . LEU A 24 ? 0.36563 0.38570 0.40681 -0.01780 0.00574 -0.00264 24 LEU C CB +76 C CG . LEU A 24 ? 0.41215 0.42652 0.45348 -0.01822 0.01205 -0.00122 24 LEU C CG +77 C CD1 . LEU A 24 ? 0.41492 0.43029 0.45928 -0.01427 0.01256 -0.00005 24 LEU C CD1 +78 C CD2 . LEU A 24 ? 0.41313 0.43089 0.45965 -0.02005 0.01576 -0.00101 24 LEU C CD2 +79 N N . THR A 25 ? 0.32628 0.36583 0.38128 -0.00839 -0.00216 -0.00300 25 THR C N +80 C CA . THR A 25 ? 0.30599 0.35039 0.36587 -0.00401 -0.00298 -0.00216 25 THR C CA +81 C C . THR A 25 ? 0.34968 0.40570 0.41970 -0.00393 -0.00183 -0.00290 25 THR C C +82 O O . THR A 25 ? 0.32621 0.38446 0.40018 -0.00193 0.00035 -0.00156 25 THR C O +83 C CB . THR A 25 ? 0.25489 0.29853 0.31094 -0.00007 -0.00928 -0.00305 25 THR C CB +84 O OG1 . THR A 25 ? 0.32523 0.35592 0.36943 -0.00103 -0.01011 -0.00253 25 THR C OG1 +85 C CG2 . THR A 25 ? 0.32564 0.37197 0.38484 0.00442 -0.00972 -0.00199 25 THR C CG2 +86 N N . GLU A 26 ? 0.30881 0.37181 0.38255 -0.00663 -0.00299 -0.00528 26 GLU C N +87 C CA . GLU A 26 ? 0.25913 0.33308 0.34168 -0.00781 -0.00148 -0.00688 26 GLU C CA +88 C C . GLU A 26 ? 0.28350 0.35492 0.36579 -0.01259 0.00437 -0.00614 26 GLU C C +89 O O . GLU A 26 ? 0.33231 0.41069 0.41992 -0.01457 0.00651 -0.00747 26 GLU C O +90 C CB . GLU A 26 ? 0.30713 0.39119 0.39461 -0.00848 -0.00596 -0.01085 26 GLU C CB +91 C CG . GLU A 26 ? 0.27369 0.36045 0.36148 -0.00273 -0.01280 -0.01208 26 GLU C CG +92 C CD . GLU A 26 ? 0.39587 0.49329 0.48942 -0.00264 -0.01818 -0.01665 26 GLU C CD +93 O OE1 . GLU A 26 ? 0.38183 0.48296 0.47738 -0.00783 -0.01690 -0.01880 26 GLU C OE1 +94 O OE2 . GLU A 26 ? 0.34181 0.44394 0.43792 0.00278 -0.02397 -0.01841 26 GLU C OE2 +95 N N . ALA A 27 ? 0.29580 0.35683 0.37146 -0.01445 0.00712 -0.00432 27 ALA C N +96 C CA . ALA A 27 ? 0.32878 0.38595 0.40271 -0.01877 0.01201 -0.00394 27 ALA C CA +97 C C . ALA A 27 ? 0.34105 0.39727 0.41704 -0.01726 0.01543 -0.00208 27 ALA C C +98 O O . ALA A 27 ? 0.34548 0.40170 0.42314 -0.01303 0.01463 -0.00056 27 ALA C O +99 C CB . ALA A 27 ? 0.34779 0.39381 0.41410 -0.02060 0.01388 -0.00289 27 ALA C CB +100 N N . ALA A 28 ? 0.34204 0.39624 0.41669 -0.02097 0.01918 -0.00227 28 ALA C N +101 C CA . ALA A 28 ? 0.33382 0.38431 0.40792 -0.01981 0.02218 -0.00046 28 ALA C CA +102 C C . ALA A 28 ? 0.39439 0.43403 0.46354 -0.01842 0.02413 0.00158 28 ALA C C +103 O O . ALA A 28 ? 0.35808 0.39106 0.42223 -0.02152 0.02631 0.00132 28 ALA C O +104 C CB . ALA A 28 ? 0.32353 0.37476 0.39639 -0.02461 0.02535 -0.00179 28 ALA C CB +105 N N . TYR A 29 ? 0.33650 0.37464 0.40737 -0.01380 0.02342 0.00322 29 TYR C N +106 C CA . TYR A 29 ? 0.38367 0.41327 0.45188 -0.01200 0.02531 0.00440 29 TYR C CA +107 C C . TYR A 29 ? 0.40271 0.43325 0.47437 -0.00735 0.02446 0.00573 29 TYR C C +108 O O . TYR A 29 ? 0.36763 0.40456 0.44282 -0.00566 0.02248 0.00595 29 TYR C O +109 C CB . TYR A 29 ? 0.35280 0.37872 0.41894 -0.01237 0.02537 0.00379 29 TYR C CB +110 C CG . TYR A 29 ? 0.32696 0.35645 0.39519 -0.01001 0.02276 0.00370 29 TYR C CG +111 C CD1 . TYR A 29 ? 0.33989 0.36797 0.41020 -0.00660 0.02308 0.00431 29 TYR C CD1 +112 C CD2 . TYR A 29 ? 0.24074 0.27431 0.30822 -0.01124 0.01980 0.00269 29 TYR C CD2 +113 C CE1 . TYR A 29 ? 0.34140 0.37098 0.41176 -0.00504 0.02111 0.00414 29 TYR C CE1 +114 C CE2 . TYR A 29 ? 0.28152 0.31595 0.34861 -0.00882 0.01707 0.00268 29 TYR C CE2 +115 C CZ . TYR A 29 ? 0.30724 0.33901 0.37510 -0.00610 0.01813 0.00351 29 TYR C CZ +116 O OH . TYR A 29 ? 0.33882 0.36971 0.40449 -0.00440 0.01593 0.00341 29 TYR C OH +117 N N . SER A 30 ? 0.37697 0.40117 0.44776 -0.00515 0.02582 0.00631 30 SER C N +118 C CA . SER A 30 ? 0.43764 0.46234 0.51183 -0.00072 0.02475 0.00721 30 SER C CA +119 C C . SER A 30 ? 0.39142 0.41245 0.46729 0.00147 0.02576 0.00641 30 SER C C +120 O O . SER A 30 ? 0.44433 0.45907 0.51825 0.00205 0.02732 0.00602 30 SER C O +121 C CB . SER A 30 ? 0.52558 0.54632 0.59702 0.00003 0.02498 0.00824 30 SER C CB +122 O OG . SER A 30 ? 0.59791 0.61746 0.67186 0.00457 0.02354 0.00889 30 SER C OG +123 N N . LEU A 31 ? 0.39852 0.42309 0.47768 0.00258 0.02510 0.00581 31 LEU C N +124 C CA . LEU A 31 ? 0.35528 0.37774 0.43707 0.00407 0.02669 0.00429 31 LEU C CA +125 C C . LEU A 31 ? 0.33747 0.36433 0.42446 0.00725 0.02517 0.00422 31 LEU C C +126 O O . LEU A 31 ? 0.36502 0.39603 0.45227 0.00764 0.02306 0.00534 31 LEU C O +127 C CB . LEU A 31 ? 0.38418 0.40468 0.46310 0.00098 0.02843 0.00296 31 LEU C CB +128 C CG . LEU A 31 ? 0.43220 0.44773 0.50548 -0.00268 0.03010 0.00258 31 LEU C CG +129 C CD1 . LEU A 31 ? 0.43598 0.44895 0.50525 -0.00552 0.03107 0.00140 31 LEU C CD1 +130 C CD2 . LEU A 31 ? 0.38689 0.39675 0.45989 -0.00199 0.03267 0.00175 31 LEU C CD2 +131 N N . SER A 32 ? 0.36513 0.39135 0.45661 0.00956 0.02624 0.00252 32 SER C N +132 C CA . SER A 32 ? 0.37865 0.40937 0.47550 0.01201 0.02501 0.00183 32 SER C CA +133 C C . SER A 32 ? 0.35806 0.39023 0.45386 0.00958 0.02615 0.00090 32 SER C C +134 O O . SER A 32 ? 0.35954 0.38852 0.45054 0.00641 0.02783 0.00052 32 SER C O +135 C CB . SER A 32 ? 0.40228 0.43308 0.50544 0.01502 0.02575 -0.00066 32 SER C CB +136 O OG . SER A 32 ? 0.39678 0.42595 0.50106 0.01299 0.02951 -0.00347 32 SER C OG +137 N N . ARG A 33 ? 0.34672 0.38261 0.44587 0.01099 0.02506 0.00051 33 ARG C N +138 C CA . ARG A 33 ? 0.33744 0.37286 0.43428 0.00862 0.02645 -0.00068 33 ARG C CA +139 C C . ARG A 33 ? 0.35839 0.39037 0.45510 0.00589 0.03077 -0.00375 33 ARG C C +140 O O . ARG A 33 ? 0.35552 0.38281 0.44541 0.00250 0.03243 -0.00410 33 ARG C O +141 C CB . ARG A 33 ? 0.37209 0.41156 0.47301 0.01035 0.02520 -0.00119 33 ARG C CB +142 C CG . ARG A 33 ? 0.34711 0.38468 0.44317 0.00790 0.02603 -0.00178 33 ARG C CG +143 C CD . ARG A 33 ? 0.46114 0.49623 0.55760 0.00463 0.03060 -0.00547 33 ARG C CD +144 N NE . ARG A 33 ? 0.46899 0.50925 0.57548 0.00595 0.03213 -0.00860 33 ARG C NE +145 C CZ . ARG A 33 ? 0.43194 0.47616 0.54291 0.00619 0.03209 -0.01037 33 ARG C CZ +146 N NH1 . ARG A 33 ? 0.46651 0.50894 0.57170 0.00505 0.03096 -0.00903 33 ARG C NH1 +147 N NH2 . ARG A 33 ? 0.51988 0.56982 0.64114 0.00769 0.03298 -0.01381 33 ARG C NH2 +148 N N . ASP A 34 ? 0.33850 0.37230 0.44236 0.00747 0.03255 -0.00627 34 ASP C N +149 C CA . ASP A 34 ? 0.34248 0.37381 0.44748 0.00491 0.03736 -0.00994 34 ASP C CA +150 C C . ASP A 34 ? 0.34571 0.37071 0.44403 0.00255 0.03903 -0.00920 34 ASP C C +151 O O . ASP A 34 ? 0.34191 0.36212 0.43565 -0.00130 0.04281 -0.01111 34 ASP C O +152 C CB . ASP A 34 ? 0.36922 0.40521 0.48497 0.00806 0.03833 -0.01337 34 ASP C CB +153 C CG . ASP A 34 ? 0.39308 0.43576 0.51596 0.00972 0.03692 -0.01497 34 ASP C CG +154 O OD1 . ASP A 34 ? 0.40904 0.45155 0.52777 0.00733 0.03679 -0.01409 34 ASP C OD1 +155 O OD2 . ASP A 34 ? 0.41589 0.46349 0.54805 0.01357 0.03562 -0.01724 34 ASP C OD2 +156 N N . GLN A 35 ? 0.33119 0.35528 0.42793 0.00434 0.03650 -0.00661 35 GLN C N +157 C CA . GLN A 35 ? 0.34616 0.36431 0.43606 0.00162 0.03786 -0.00591 35 GLN C CA +158 C C . GLN A 35 ? 0.33091 0.34608 0.41231 -0.00198 0.03712 -0.00455 35 GLN C C +159 O O . GLN A 35 ? 0.36389 0.37313 0.43908 -0.00546 0.03952 -0.00550 35 GLN C O +160 C CB . GLN A 35 ? 0.34460 0.36205 0.43375 0.00360 0.03549 -0.00362 35 GLN C CB +161 C CG . GLN A 35 ? 0.35068 0.36688 0.44478 0.00685 0.03655 -0.00534 35 GLN C CG +162 C CD . GLN A 35 ? 0.41286 0.42665 0.50452 0.00902 0.03391 -0.00296 35 GLN C CD +163 O OE1 . GLN A 35 ? 0.38267 0.39858 0.47241 0.00920 0.03101 -0.00038 35 GLN C OE1 +164 N NE2 . GLN A 35 ? 0.45458 0.46313 0.54564 0.01058 0.03517 -0.00406 35 GLN C NE2 +165 N N . LYS A 36 ? 0.35491 0.37350 0.43545 -0.00096 0.03362 -0.00258 36 LYS C N +166 C CA . LYS A 36 ? 0.32429 0.33982 0.39675 -0.00335 0.03200 -0.00161 36 LYS C CA +167 C C . LYS A 36 ? 0.38146 0.39173 0.44924 -0.00609 0.03488 -0.00377 36 LYS C C +168 O O . LYS A 36 ? 0.33872 0.34217 0.39732 -0.00910 0.03507 -0.00391 36 LYS C O +169 C CB . LYS A 36 ? 0.34602 0.36664 0.41926 -0.00092 0.02753 0.00064 36 LYS C CB +170 C CG . LYS A 36 ? 0.36206 0.38642 0.43710 0.00020 0.02514 0.00248 36 LYS C CG +171 C CD . LYS A 36 ? 0.43927 0.46846 0.51425 0.00184 0.02120 0.00404 36 LYS C CD +172 C CE . LYS A 36 ? 0.35410 0.38077 0.42261 0.00088 0.01901 0.00383 36 LYS C CE +173 N NZ . LYS A 36 ? 0.36772 0.39051 0.43052 -0.00199 0.01860 0.00324 36 LYS C NZ +174 N N . ARG A 37 ? 0.32635 0.33907 0.39966 -0.00544 0.03722 -0.00577 37 ARG C N +175 C CA . ARG A 37 ? 0.32467 0.33183 0.39343 -0.00913 0.04135 -0.00861 37 ARG C CA +176 C C . ARG A 37 ? 0.36805 0.36883 0.43310 -0.01260 0.04585 -0.01082 37 ARG C C +177 O O . ARG A 37 ? 0.37200 0.36399 0.42675 -0.01670 0.04800 -0.01179 37 ARG C O +178 C CB . ARG A 37 ? 0.34892 0.36162 0.42663 -0.00823 0.04372 -0.01132 37 ARG C CB +179 C CG . ARG A 37 ? 0.31851 0.33478 0.39687 -0.00633 0.04041 -0.00981 37 ARG C CG +180 C CD . ARG A 37 ? 0.34794 0.36961 0.43518 -0.00630 0.04315 -0.01325 37 ARG C CD +181 N NE . ARG A 37 ? 0.34211 0.36433 0.42684 -0.00622 0.04127 -0.01245 37 ARG C NE +182 C CZ . ARG A 37 ? 0.39200 0.41910 0.48333 -0.00644 0.04271 -0.01508 37 ARG C CZ +183 N NH1 . ARG A 37 ? 0.34483 0.37799 0.44716 -0.00632 0.04575 -0.01910 37 ARG C NH1 +184 N NH2 . ARG A 37 ? 0.37453 0.40051 0.46149 -0.00668 0.04094 -0.01400 37 ARG C NH2 +185 N N . MET A 38 ? 0.31519 0.31908 0.38749 -0.01096 0.04737 -0.01174 38 MET C N +186 C CA . MET A 38 ? 0.32747 0.32493 0.39609 -0.01411 0.05188 -0.01394 38 MET C CA +187 C C . MET A 38 ? 0.33369 0.32384 0.39081 -0.01664 0.04982 -0.01156 38 MET C C +188 O O . MET A 38 ? 0.38590 0.36721 0.43387 -0.02094 0.05290 -0.01302 38 MET C O +189 C CB . MET A 38 ? 0.36338 0.36477 0.44134 -0.01110 0.05332 -0.01534 38 MET C CB +190 C CG . MET A 38 ? 0.41280 0.42131 0.50277 -0.00863 0.05553 -0.01897 38 MET C CG +191 S SD . MET A 38 ? 0.46294 0.47331 0.56198 -0.00492 0.05752 -0.02167 38 MET C SD +192 C CE . MET A 38 ? 0.46957 0.47233 0.56371 -0.01042 0.06526 -0.02599 38 MET C CE +193 N N . LEU A 39 ? 0.35547 0.34912 0.41262 -0.01428 0.04458 -0.00820 39 LEU C N +194 C CA . LEU A 39 ? 0.38452 0.37314 0.43241 -0.01649 0.04197 -0.00646 39 LEU C CA +195 C C . LEU A 39 ? 0.37811 0.35983 0.41521 -0.01902 0.04063 -0.00645 39 LEU C C +196 O O . LEU A 39 ? 0.39245 0.36591 0.41951 -0.02228 0.04065 -0.00667 39 LEU C O +197 C CB . LEU A 39 ? 0.37510 0.37047 0.42650 -0.01375 0.03694 -0.00367 39 LEU C CB +198 C CG . LEU A 39 ? 0.41071 0.40339 0.45471 -0.01590 0.03369 -0.00249 39 LEU C CG +199 C CD1 . LEU A 39 ? 0.40476 0.39080 0.44422 -0.01926 0.03693 -0.00360 39 LEU C CD1 +200 C CD2 . LEU A 39 ? 0.43716 0.43799 0.48604 -0.01361 0.02950 -0.00058 39 LEU C CD2 +201 N N . TYR A 40 ? 0.38968 0.37340 0.42742 -0.01754 0.03924 -0.00621 40 TYR C N +202 C CA . TYR A 40 ? 0.38734 0.36199 0.41284 -0.01988 0.03826 -0.00642 40 TYR C CA +203 C C . TYR A 40 ? 0.40335 0.36695 0.42021 -0.02504 0.04408 -0.00921 40 TYR C C +204 O O . TYR A 40 ? 0.40713 0.35989 0.41046 -0.02797 0.04301 -0.00910 40 TYR C O +205 C CB . TYR A 40 ? 0.35654 0.33369 0.38380 -0.01811 0.03747 -0.00636 40 TYR C CB +206 C CG . TYR A 40 ? 0.42283 0.40879 0.45589 -0.01335 0.03174 -0.00374 40 TYR C CG +207 C CD1 . TYR A 40 ? 0.37397 0.36331 0.40691 -0.01139 0.02668 -0.00172 40 TYR C CD1 +208 C CD2 . TYR A 40 ? 0.36535 0.35643 0.40413 -0.01118 0.03172 -0.00372 40 TYR C CD2 +209 C CE1 . TYR A 40 ? 0.38467 0.38241 0.42335 -0.00736 0.02219 0.00009 40 TYR C CE1 +210 C CE2 . TYR A 40 ? 0.36499 0.36346 0.40850 -0.00702 0.02696 -0.00149 40 TYR C CE2 +211 C CZ . TYR A 40 ? 0.37136 0.37302 0.41477 -0.00514 0.02246 0.00031 40 TYR C CZ +212 O OH . TYR A 40 ? 0.36534 0.37452 0.41377 -0.00137 0.01853 0.00195 40 TYR C OH +213 N N . LEU A 41 ? 0.38360 0.34957 0.40795 -0.02618 0.05025 -0.01210 41 LEU C N +214 C CA . LEU A 41 ? 0.38897 0.34514 0.40618 -0.03147 0.05691 -0.01550 41 LEU C CA +215 C C . LEU A 41 ? 0.43117 0.38141 0.44284 -0.03357 0.05769 -0.01534 41 LEU C C +216 O O . LEU A 41 ? 0.44003 0.37788 0.43862 -0.03834 0.06041 -0.01666 41 LEU C O +217 C CB . LEU A 41 ? 0.36281 0.32532 0.39202 -0.03166 0.06320 -0.01942 41 LEU C CB +218 C CG . LEU A 41 ? 0.39156 0.36001 0.42661 -0.03039 0.06312 -0.02029 41 LEU C CG +219 C CD1 . LEU A 41 ? 0.38766 0.36119 0.43348 -0.03185 0.07013 -0.02550 41 LEU C CD1 +220 C CD2 . LEU A 41 ? 0.41060 0.36839 0.43069 -0.03372 0.06235 -0.01973 41 LEU C CD2 +221 N N . PHE A 42 ? 0.42967 0.38738 0.44985 -0.03045 0.05557 -0.01384 42 PHE C N +222 C CA . PHE A 42 ? 0.45321 0.40524 0.46773 -0.03262 0.05604 -0.01357 42 PHE C CA +223 C C . PHE A 42 ? 0.45619 0.40037 0.45705 -0.03460 0.05097 -0.01151 42 PHE C C +224 O O . PHE A 42 ? 0.44644 0.37975 0.43596 -0.03876 0.05273 -0.01243 42 PHE C O +225 C CB . PHE A 42 ? 0.43927 0.39993 0.46397 -0.02902 0.05415 -0.01210 42 PHE C CB +226 C CG . PHE A 42 ? 0.48170 0.44883 0.51894 -0.02626 0.05813 -0.01425 42 PHE C CG +227 C CD1 . PHE A 42 ? 0.48304 0.44740 0.52207 -0.02827 0.06464 -0.01829 42 PHE C CD1 +228 C CD2 . PHE A 42 ? 0.46453 0.44018 0.51143 -0.02167 0.05525 -0.01260 42 PHE C CD2 +229 C CE1 . PHE A 42 ? 0.52584 0.49726 0.57770 -0.02503 0.06758 -0.02092 42 PHE C CE1 +230 C CE2 . PHE A 42 ? 0.41509 0.39582 0.47275 -0.01840 0.05784 -0.01470 42 PHE C CE2 +231 C CZ . PHE A 42 ? 0.42649 0.40582 0.48741 -0.01973 0.06369 -0.01899 42 PHE C CZ +232 N N . VAL A 43 ? 0.42800 0.37748 0.42974 -0.03142 0.04437 -0.00899 43 VAL C N +233 C CA . VAL A 43 ? 0.46567 0.40912 0.45587 -0.03219 0.03837 -0.00749 43 VAL C CA +234 C C . VAL A 43 ? 0.46401 0.39246 0.43834 -0.03608 0.04006 -0.00885 43 VAL C C +235 O O . VAL A 43 ? 0.47200 0.38991 0.43341 -0.03897 0.03820 -0.00889 43 VAL C O +236 C CB . VAL A 43 ? 0.44773 0.40059 0.44336 -0.02744 0.03148 -0.00526 43 VAL C CB +237 C CG1 . VAL A 43 ? 0.42787 0.37414 0.41148 -0.02737 0.02475 -0.00446 43 VAL C CG1 +238 C CG2 . VAL A 43 ? 0.41385 0.37908 0.42206 -0.02485 0.02998 -0.00408 43 VAL C CG2 +239 N N . ASP A 44 ? 0.41800 0.34438 0.39207 -0.03660 0.04368 -0.01016 44 ASP C N +240 C CA . ASP A 44 ? 0.48450 0.39492 0.44195 -0.04116 0.04636 -0.01178 44 ASP C CA +241 C C . ASP A 44 ? 0.48035 0.38063 0.43052 -0.04672 0.05285 -0.01426 44 ASP C C +242 O O . ASP A 44 ? 0.52378 0.40883 0.45648 -0.05052 0.05221 -0.01454 44 ASP C O +243 C CB . ASP A 44 ? 0.48238 0.39371 0.44255 -0.04149 0.05033 -0.01335 44 ASP C CB +244 C CG . ASP A 44 ? 0.56936 0.46286 0.51080 -0.04685 0.05365 -0.01521 44 ASP C CG +245 O OD1 . ASP A 44 ? 0.59193 0.47389 0.51748 -0.04678 0.04789 -0.01350 44 ASP C OD1 +246 O OD2 . ASP A 44 ? 0.65052 0.54126 0.59287 -0.05114 0.06199 -0.01872 44 ASP C OD2 +247 N N . GLN A 45 ? 0.50008 0.40785 0.46275 -0.04701 0.05887 -0.01618 45 GLN C N +248 C CA . GLN A 45 ? 0.52430 0.42308 0.48114 -0.05195 0.06549 -0.01886 45 GLN C CA +249 C C . GLN A 45 ? 0.55590 0.44843 0.50352 -0.05303 0.06117 -0.01699 45 GLN C C +250 O O . GLN A 45 ? 0.58816 0.46601 0.52063 -0.05809 0.06366 -0.01826 45 GLN C O +251 C CB . GLN A 45 ? 0.52878 0.43808 0.50226 -0.05056 0.07152 -0.02130 45 GLN C CB +252 C CG . GLN A 45 ? 0.63706 0.55273 0.62035 -0.05016 0.07649 -0.02429 45 GLN C CG +253 C CD . GLN A 45 ? 0.71201 0.63770 0.71163 -0.04811 0.08165 -0.02726 45 GLN C CD +254 O OE1 . GLN A 45 ? 0.55028 0.47279 0.54958 -0.04931 0.08487 -0.02854 45 GLN C OE1 +255 N NE2 . GLN A 45 ? 0.70052 0.63805 0.71427 -0.04464 0.08199 -0.02846 45 GLN C NE2 +256 N N . ILE A 46 ? 0.47559 0.37883 0.43180 -0.04879 0.05492 -0.01426 46 ILE C N +257 C CA . ILE A 46 ? 0.54635 0.44544 0.49524 -0.05006 0.05054 -0.01289 46 ILE C CA +258 C C . ILE A 46 ? 0.57182 0.45860 0.50319 -0.05178 0.04488 -0.01205 46 ILE C C +259 O O . ILE A 46 ? 0.63219 0.50660 0.54988 -0.05582 0.04476 -0.01262 46 ILE C O +260 C CB . ILE A 46 ? 0.60353 0.51731 0.56547 -0.04563 0.04526 -0.01063 46 ILE C CB +261 C CG1 . ILE A 46 ? 0.55613 0.47804 0.53160 -0.04429 0.05065 -0.01150 46 ILE C CG1 +262 C CG2 . ILE A 46 ? 0.65926 0.57009 0.61389 -0.04717 0.03976 -0.00958 46 ILE C CG2 +263 C CD1 . ILE A 46 ? 0.58065 0.51661 0.56910 -0.03972 0.04643 -0.00940 46 ILE C CD1 +264 N N . ARG A 47 ? 0.47629 0.36489 0.40661 -0.04865 0.04000 -0.01083 47 ARG C N +265 C CA . ARG A 47 ? 0.50015 0.37639 0.41321 -0.04918 0.03339 -0.01004 47 ARG C CA +266 C C . ARG A 47 ? 0.58777 0.44387 0.48177 -0.05498 0.03855 -0.01198 47 ARG C C +267 O O . ARG A 47 ? 0.69344 0.53501 0.56953 -0.05697 0.03407 -0.01171 47 ARG C O +268 C CB . ARG A 47 ? 0.47811 0.36048 0.39426 -0.04387 0.02687 -0.00840 47 ARG C CB +269 C CG . ARG A 47 ? 0.46877 0.36867 0.40015 -0.03873 0.02065 -0.00674 47 ARG C CG +270 C CD . ARG A 47 ? 0.48961 0.39520 0.42391 -0.03340 0.01466 -0.00546 47 ARG C CD +271 N NE . ARG A 47 ? 0.50122 0.39350 0.41824 -0.03270 0.00793 -0.00530 47 ARG C NE +272 C CZ . ARG A 47 ? 0.56394 0.45660 0.47706 -0.03062 -0.00057 -0.00507 47 ARG C CZ +273 N NH1 . ARG A 47 ? 0.46358 0.36963 0.38909 -0.02997 -0.00246 -0.00512 47 ARG C NH1 +274 N NH2 . ARG A 47 ? 0.53699 0.41632 0.43352 -0.02924 -0.00731 -0.00508 47 ARG C NH2 +275 N N . LYS A 48 ? 0.56604 0.42062 0.46309 -0.05787 0.04781 -0.01428 48 LYS C N +276 C CA . LYS A 48 ? 0.62863 0.46406 0.50764 -0.06425 0.05405 -0.01677 48 LYS C CA +277 C C . LYS A 48 ? 0.77002 0.59684 0.64322 -0.06985 0.06075 -0.01901 48 LYS C C +278 O O . LYS A 48 ? 0.83727 0.64599 0.69283 -0.07592 0.06582 -0.02118 48 LYS C O +279 C CB . LYS A 48 ? 0.64361 0.48170 0.52858 -0.06544 0.06130 -0.01906 48 LYS C CB +280 C CG . LYS A 48 ? 0.73658 0.57792 0.62188 -0.06124 0.05564 -0.01719 48 LYS C CG +281 C CD . LYS A 48 ? 0.80125 0.62114 0.66140 -0.06401 0.05269 -0.01691 48 LYS C CD +282 C CE . LYS A 48 ? 0.81710 0.63953 0.67665 -0.05889 0.04580 -0.01475 48 LYS C CE +283 N NZ . LYS A 48 ? 0.79011 0.62974 0.66945 -0.05617 0.04913 -0.01522 48 LYS C NZ +284 N N . SER A 49 ? 0.75345 0.59146 0.63973 -0.06823 0.06116 -0.01866 49 SER C N +285 C CA . SER A 49 ? 0.85615 0.68570 0.73650 -0.07312 0.06690 -0.02061 49 SER C CA +286 C C . SER A 49 ? 0.82760 0.64499 0.69101 -0.07499 0.06001 -0.01891 49 SER C C +287 O O . SER A 49 ? 0.97027 0.76852 0.81380 -0.08053 0.06240 -0.02026 49 SER C O +288 C CB . SER A 49 ? 0.91560 0.76056 0.81556 -0.07049 0.07012 -0.02102 49 SER C CB +289 O OG . SER A 49 ? 0.92873 0.78365 0.83538 -0.06642 0.06195 -0.01791 49 SER C OG +290 N N . HIS A 56 ? 1.17078 1.02510 1.07057 -0.07350 0.05222 -0.01510 56 HIS C N +291 C CA . HIS A 56 ? 1.15429 1.01958 1.06966 -0.06912 0.05651 -0.01522 56 HIS C CA +292 C C . HIS A 56 ? 1.11687 0.98946 1.04354 -0.06777 0.06032 -0.01536 56 HIS C C +293 O O . HIS A 56 ? 1.15939 1.03384 1.08547 -0.06901 0.05733 -0.01449 56 HIS C O +294 C CB . HIS A 56 ? 1.13066 1.00830 1.05490 -0.06409 0.04967 -0.01330 56 HIS C CB +295 C CG . HIS A 56 ? 1.17251 1.04264 1.08649 -0.06428 0.04666 -0.01326 56 HIS C CG +296 N ND1 . HIS A 56 ? 1.20587 1.06472 1.10375 -0.06696 0.04106 -0.01304 56 HIS C ND1 +297 C CD2 . HIS A 56 ? 1.17992 1.05107 1.09627 -0.06218 0.04827 -0.01350 56 HIS C CD2 +298 C CE1 . HIS A 56 ? 1.19073 1.04281 1.08050 -0.06628 0.03933 -0.01300 56 HIS C CE1 +299 N NE2 . HIS A 56 ? 1.18517 1.04464 1.08594 -0.06370 0.04394 -0.01329 56 HIS C NE2 +300 N N . ASP A 57 ? 1.03213 0.90850 0.96871 -0.06521 0.06676 -0.01675 57 ASP C N +301 C CA . ASP A 57 ? 0.95172 0.83422 0.89877 -0.06271 0.06978 -0.01689 57 ASP C CA +302 C C . ASP A 57 ? 0.78540 0.68178 0.74840 -0.05659 0.06867 -0.01603 57 ASP C C +303 O O . ASP A 57 ? 0.74802 0.64923 0.71883 -0.05390 0.06969 -0.01570 57 ASP C O +304 C CB . ASP A 57 ? 0.93983 0.81298 0.88407 -0.06475 0.07863 -0.02001 57 ASP C CB +305 C CG . ASP A 57 ? 0.91642 0.78773 0.86277 -0.06458 0.08438 -0.02288 57 ASP C CG +306 O OD1 . ASP A 57 ? 0.84348 0.72177 0.79520 -0.06215 0.08177 -0.02222 57 ASP C OD1 +307 O OD2 . ASP A 57 ? 0.92863 0.79135 0.87112 -0.06720 0.09192 -0.02614 57 ASP C OD2 +308 N N . GLY A 58 ? 0.62858 0.53019 0.59534 -0.05440 0.06653 -0.01566 58 GLY C N +309 C CA . GLY A 58 ? 0.49808 0.41260 0.47889 -0.04884 0.06460 -0.01462 58 GLY C CA +310 C C . GLY A 58 ? 0.52951 0.44695 0.51966 -0.04612 0.07038 -0.01716 58 GLY C C +311 O O . GLY A 58 ? 0.46773 0.39551 0.46917 -0.04149 0.06853 -0.01646 58 GLY C O +312 N N . ILE A 59 ? 0.56377 0.47287 0.54998 -0.04889 0.07733 -0.02046 59 ILE C N +313 C CA . ILE A 59 ? 0.47498 0.38827 0.47186 -0.04629 0.08314 -0.02392 59 ILE C CA +314 C C . ILE A 59 ? 0.53440 0.44938 0.53174 -0.04719 0.08396 -0.02516 59 ILE C C +315 O O . ILE A 59 ? 0.60924 0.51425 0.59412 -0.05225 0.08565 -0.02597 59 ILE C O +316 C CB . ILE A 59 ? 0.53170 0.43619 0.52527 -0.04891 0.09087 -0.02774 59 ILE C CB +317 C CG1 . ILE A 59 ? 0.52890 0.43055 0.52068 -0.04800 0.08978 -0.02626 59 ILE C CG1 +318 C CG2 . ILE A 59 ? 0.62278 0.53350 0.62940 -0.04587 0.09669 -0.03225 59 ILE C CG2 +319 C CD1 . ILE A 59 ? 0.62846 0.51893 0.61351 -0.05127 0.09683 -0.02953 59 ILE C CD1 +320 N N . CYS A 60 ? 0.50147 0.42792 0.51197 -0.04250 0.08271 -0.02537 60 CYS C N +321 C CA . CYS A 60 ? 0.48429 0.41386 0.49666 -0.04287 0.08301 -0.02637 60 CYS C CA +322 C C . CYS A 60 ? 0.56333 0.50010 0.58931 -0.04068 0.08870 -0.03096 60 CYS C C +323 O O . CYS A 60 ? 0.48957 0.43045 0.52484 -0.03729 0.09065 -0.03271 60 CYS C O +324 C CB . CYS A 60 ? 0.43590 0.37377 0.45178 -0.03918 0.07517 -0.02231 60 CYS C CB +325 S SG . CYS A 60 ? 0.50680 0.43871 0.50899 -0.04125 0.06794 -0.01800 60 CYS C SG +326 N N . GLU A 61 ? 0.51126 0.44949 0.53843 -0.04251 0.09120 -0.03327 61 GLU C N +327 C CA . GLU A 61 ? 0.50637 0.45360 0.54821 -0.04049 0.09609 -0.03820 61 GLU C CA +328 C C . GLU A 61 ? 0.57807 0.53315 0.62544 -0.03905 0.09329 -0.03769 61 GLU C C +329 O O . GLU A 61 ? 0.71796 0.66882 0.75546 -0.04076 0.08925 -0.03429 61 GLU C O +330 C CB . GLU A 61 ? 0.71769 0.65788 0.75630 -0.04613 0.10577 -0.04425 61 GLU C CB +331 C CG . GLU A 61 ? 0.96015 0.88563 0.97954 -0.05370 0.10812 -0.04385 61 GLU C CG +332 C CD . GLU A 61 ? 1.16128 1.08188 1.17901 -0.05980 0.11819 -0.05049 61 GLU C CD +333 O OE1 . GLU A 61 ? 1.24549 1.16526 1.26770 -0.06080 0.12486 -0.05499 61 GLU C OE1 +334 O OE2 . GLU A 61 ? 1.17072 1.08801 1.18243 -0.06373 0.11974 -0.05149 61 GLU C OE2 +335 N N . ILE A 62 ? 0.54583 0.51237 0.60921 -0.03551 0.09506 -0.04127 62 ILE C N +336 C CA . ILE A 62 ? 0.62064 0.59523 0.69056 -0.03441 0.09322 -0.04167 62 ILE C CA +337 C C . ILE A 62 ? 0.57018 0.55217 0.65309 -0.03522 0.10013 -0.04897 62 ILE C C +338 O O . ILE A 62 ? 0.43851 0.42868 0.53520 -0.03050 0.10085 -0.05193 62 ILE C O +339 C CB . ILE A 62 ? 0.67648 0.66083 0.75483 -0.02740 0.08496 -0.03730 62 ILE C CB +340 N N . HIS A 63 ? 0.51623 0.49491 0.59440 -0.04128 0.10524 -0.05228 63 HIS C N +341 C CA . HIS A 63 ? 0.52715 0.51469 0.61853 -0.04285 0.11169 -0.05970 63 HIS C CA +342 C C . HIS A 63 ? 0.51545 0.51516 0.61788 -0.03869 0.10647 -0.05885 63 HIS C C +343 O O . HIS A 63 ? 0.49239 0.48838 0.58564 -0.03978 0.10229 -0.05449 63 HIS C O +344 C CB . HIS A 63 ? 0.62318 0.60034 0.70281 -0.05242 0.12032 -0.06398 63 HIS C CB +345 C CG . HIS A 63 ? 0.84920 0.81618 0.92134 -0.05720 0.12782 -0.06734 63 HIS C CG +346 N ND1 . HIS A 63 ? 0.91189 0.86318 0.96488 -0.06018 0.12661 -0.06290 63 HIS C ND1 +347 C CD2 . HIS A 63 ? 0.90944 0.87960 0.99057 -0.05964 0.13672 -0.07506 63 HIS C CD2 +348 C CE1 . HIS A 63 ? 0.92963 0.87394 0.97911 -0.06446 0.13452 -0.06738 63 HIS C CE1 +349 N NE2 . HIS A 63 ? 0.91197 0.86758 0.97850 -0.06419 0.14102 -0.07486 63 HIS C NE2 +350 N N . VAL A 64 ? 0.43404 0.44785 0.55582 -0.03371 0.10647 -0.06322 64 VAL C N +351 C CA . VAL A 64 ? 0.39714 0.42274 0.53002 -0.02983 0.10158 -0.06306 64 VAL C CA +352 C C . VAL A 64 ? 0.37684 0.40010 0.50373 -0.03676 0.10539 -0.06513 64 VAL C C +353 O O . VAL A 64 ? 0.42974 0.45374 0.55305 -0.03575 0.10013 -0.06108 64 VAL C O +354 C CB . VAL A 64 ? 0.49107 0.53159 0.64563 -0.02409 0.10180 -0.06908 64 VAL C CB +355 C CG1 . VAL A 64 ? 0.48493 0.53743 0.65069 -0.02150 0.09776 -0.07021 64 VAL C CG1 +356 C CG2 . VAL A 64 ? 0.52286 0.56394 0.68112 -0.01619 0.09631 -0.06588 64 VAL C CG2 +357 N N . ALA A 65 ? 0.40379 0.42320 0.52853 -0.04421 0.11497 -0.07165 65 ALA C N +358 C CA . ALA A 65 ? 0.49111 0.50704 0.60920 -0.05174 0.11970 -0.07448 65 ALA C CA +359 C C . ALA A 65 ? 0.52983 0.53055 0.62575 -0.05462 0.11591 -0.06736 65 ALA C C +360 O O . ALA A 65 ? 0.48071 0.48077 0.57234 -0.05653 0.11432 -0.06633 65 ALA C O +361 C CB . ALA A 65 ? 0.47569 0.48787 0.59301 -0.06011 0.13155 -0.08286 65 ALA C CB +362 N N . LYS A 66 ? 0.56369 0.55193 0.64525 -0.05484 0.11422 -0.06270 66 LYS C N +363 C CA . LYS A 66 ? 0.53848 0.51241 0.59933 -0.05686 0.10987 -0.05642 66 LYS C CA +364 C C . LYS A 66 ? 0.44958 0.43000 0.51371 -0.04959 0.09960 -0.04989 66 LYS C C +365 O O . LYS A 66 ? 0.46975 0.44473 0.52379 -0.05061 0.09634 -0.04685 66 LYS C O +366 C CB . LYS A 66 ? 0.54512 0.50494 0.59077 -0.05897 0.11044 -0.05384 66 LYS C CB +367 C CG . LYS A 66 ? 0.77962 0.72275 0.80224 -0.06195 0.10672 -0.04880 66 LYS C CG +368 C CD . LYS A 66 ? 0.92211 0.84941 0.92789 -0.07155 0.11503 -0.05294 66 LYS C CD +369 C CE . LYS A 66 ? 0.94550 0.85777 0.93011 -0.07362 0.11058 -0.04868 66 LYS C CE +370 N NZ . LYS A 66 ? 1.02729 0.92503 0.99655 -0.08309 0.11901 -0.05332 66 LYS C NZ +371 N N . TYR A 67 ? 0.43483 0.42563 0.51179 -0.04231 0.09457 -0.04774 67 TYR C N +372 C CA . TYR A 67 ? 0.41999 0.41784 0.50146 -0.03571 0.08571 -0.04235 67 TYR C CA +373 C C . TYR A 67 ? 0.44613 0.45203 0.53508 -0.03554 0.08521 -0.04427 67 TYR C C +374 O O . TYR A 67 ? 0.37176 0.37601 0.45465 -0.03414 0.08005 -0.04008 67 TYR C O +375 C CB . TYR A 67 ? 0.37769 0.38479 0.47214 -0.02883 0.08205 -0.04126 67 TYR C CB +376 C CG . TYR A 67 ? 0.34618 0.35897 0.44390 -0.02235 0.07340 -0.03564 67 TYR C CG +377 C CD1 . TYR A 67 ? 0.37672 0.40024 0.48604 -0.01854 0.07035 -0.03630 67 TYR C CD1 +378 C CD2 . TYR A 67 ? 0.31226 0.31984 0.40170 -0.02032 0.06855 -0.03015 67 TYR C CD2 +379 C CE1 . TYR A 67 ? 0.35318 0.38083 0.46451 -0.01307 0.06305 -0.03143 67 TYR C CE1 +380 C CE2 . TYR A 67 ? 0.36565 0.37842 0.45810 -0.01504 0.06154 -0.02561 67 TYR C CE2 +381 C CZ . TYR A 67 ? 0.34035 0.36255 0.44322 -0.01144 0.05897 -0.02614 67 TYR C CZ +382 O OH . TYR A 67 ? 0.35231 0.37837 0.45681 -0.00668 0.05250 -0.02174 67 TYR C OH +383 N N . ALA A 68 ? 0.42205 0.43724 0.52479 -0.03687 0.09050 -0.05100 68 ALA C N +384 C CA . ALA A 68 ? 0.40301 0.42673 0.51392 -0.03732 0.09041 -0.05371 68 ALA C CA +385 C C . ALA A 68 ? 0.40908 0.42138 0.50364 -0.04401 0.09287 -0.05312 68 ALA C C +386 O O . ALA A 68 ? 0.43006 0.44441 0.52366 -0.04293 0.08904 -0.05106 68 ALA C O +387 C CB . ALA A 68 ? 0.38748 0.42279 0.51569 -0.03871 0.09664 -0.06232 68 ALA C CB +388 N N . GLU A 69 ? 0.43106 0.42989 0.51133 -0.05099 0.09922 -0.05494 69 GLU C N +389 C CA . GLU A 69 ? 0.48507 0.46988 0.54680 -0.05767 0.10177 -0.05458 69 GLU C CA +390 C C . GLU A 69 ? 0.50676 0.48214 0.55366 -0.05410 0.09343 -0.04661 69 GLU C C +391 O O . GLU A 69 ? 0.48047 0.45128 0.51914 -0.05504 0.09121 -0.04487 69 GLU C O +392 C CB . GLU A 69 ? 0.44363 0.41502 0.49277 -0.06600 0.11069 -0.05873 69 GLU C CB +393 C CG . GLU A 69 ? 0.71162 0.66552 0.73919 -0.07409 0.11476 -0.05941 69 GLU C CG +394 C CD . GLU A 69 ? 1.02366 0.96152 1.03571 -0.08157 0.12236 -0.06221 69 GLU C CD +395 O OE1 . GLU A 69 ? 1.13057 1.07477 1.15360 -0.08277 0.12813 -0.06693 69 GLU C OE1 +396 O OE2 . GLU A 69 ? 1.17370 1.09184 1.16190 -0.08600 0.12235 -0.05976 69 GLU C OE2 +397 N N . ILE A 70 ? 0.48416 0.45681 0.52780 -0.04996 0.08878 -0.04209 70 ILE C N +398 C CA . ILE A 70 ? 0.44047 0.40583 0.47181 -0.04636 0.08080 -0.03532 70 ILE C CA +399 C C . ILE A 70 ? 0.47112 0.44739 0.51193 -0.04040 0.07431 -0.03233 70 ILE C C +400 O O . ILE A 70 ? 0.48676 0.45697 0.51738 -0.03994 0.07057 -0.02941 70 ILE C O +401 C CB . ILE A 70 ? 0.44712 0.41035 0.47631 -0.04320 0.07726 -0.03188 70 ILE C CB +402 C CG1 . ILE A 70 ? 0.47215 0.42060 0.48678 -0.04962 0.08290 -0.03404 70 ILE C CG1 +403 C CG2 . ILE A 70 ? 0.49374 0.45507 0.51631 -0.03812 0.06823 -0.02557 70 ILE C CG2 +404 C CD1 . ILE A 70 ? 0.52928 0.47741 0.54489 -0.04752 0.08137 -0.03228 70 ILE C CD1 +405 N N . PHE A 71 ? 0.38810 0.37964 0.44766 -0.03564 0.07281 -0.03316 71 PHE C N +406 C CA . PHE A 71 ? 0.37512 0.37620 0.44290 -0.02970 0.06626 -0.02994 71 PHE C CA +407 C C . PHE A 71 ? 0.45558 0.46459 0.53245 -0.03091 0.06827 -0.03366 71 PHE C C +408 O O . PHE A 71 ? 0.41921 0.43643 0.50359 -0.02614 0.06312 -0.03147 71 PHE C O +409 C CB . PHE A 71 ? 0.40627 0.41689 0.48604 -0.02339 0.06210 -0.02779 71 PHE C CB +410 C CG . PHE A 71 ? 0.39775 0.40145 0.46826 -0.02196 0.05879 -0.02345 71 PHE C CG +411 C CD1 . PHE A 71 ? 0.39729 0.39669 0.45851 -0.01987 0.05305 -0.01868 71 PHE C CD1 +412 C CD2 . PHE A 71 ? 0.40027 0.40164 0.47112 -0.02294 0.06151 -0.02458 71 PHE C CD2 +413 C CE1 . PHE A 71 ? 0.40498 0.39917 0.45858 -0.01877 0.04975 -0.01537 71 PHE C CE1 +414 C CE2 . PHE A 71 ? 0.39064 0.38569 0.45264 -0.02218 0.05833 -0.02086 71 PHE C CE2 +415 C CZ . PHE A 71 ? 0.41128 0.40330 0.46514 -0.02017 0.05236 -0.01642 71 PHE C CZ +416 N N . GLY A 72 ? 0.44819 0.45455 0.52393 -0.03758 0.07576 -0.03941 72 GLY C N +417 C CA . GLY A 72 ? 0.51092 0.52430 0.59414 -0.03976 0.07790 -0.04339 72 GLY C CA +418 C C . GLY A 72 ? 0.48807 0.51901 0.59332 -0.03525 0.07655 -0.04657 72 GLY C C +419 O O . GLY A 72 ? 0.44956 0.48836 0.56200 -0.03288 0.07311 -0.04651 72 GLY C O +420 N N . LEU A 73 ? 0.43714 0.47368 0.55260 -0.03375 0.07884 -0.04946 73 LEU C N +421 C CA . LEU A 73 ? 0.41762 0.46961 0.55335 -0.02842 0.07678 -0.05264 73 LEU C CA +422 C C . LEU A 73 ? 0.39141 0.45006 0.53844 -0.03289 0.08482 -0.06158 73 LEU C C +423 O O . LEU A 73 ? 0.39710 0.44732 0.53563 -0.03996 0.09243 -0.06477 73 LEU C O +424 C CB . LEU A 73 ? 0.36834 0.42150 0.50727 -0.02153 0.07185 -0.04857 73 LEU C CB +425 C CG . LEU A 73 ? 0.35712 0.40418 0.48557 -0.01749 0.06470 -0.04033 73 LEU C CG +426 C CD1 . LEU A 73 ? 0.39509 0.44102 0.52457 -0.01326 0.06248 -0.03771 73 LEU C CD1 +427 C CD2 . LEU A 73 ? 0.43262 0.48711 0.56714 -0.01282 0.05839 -0.03803 73 LEU C CD2 +428 N N . THR A 74 ? 0.32595 0.39972 0.49225 -0.02864 0.08299 -0.06599 74 THR C N +429 C CA . THR A 74 ? 0.37806 0.46052 0.55859 -0.03069 0.08958 -0.07475 74 THR C CA +430 C C . THR A 74 ? 0.40456 0.48417 0.58592 -0.02697 0.08985 -0.07374 74 THR C C +431 O O . THR A 74 ? 0.42178 0.49648 0.59713 -0.02140 0.08351 -0.06674 74 THR C O +432 C CB . THR A 74 ? 0.41900 0.51902 0.62066 -0.02622 0.08640 -0.08012 74 THR C CB +433 O OG1 . THR A 74 ? 0.36626 0.47045 0.57375 -0.01628 0.07706 -0.07534 74 THR C OG1 +434 C CG2 . THR A 74 ? 0.37587 0.47825 0.57591 -0.03003 0.08575 -0.08077 74 THR C CG2 +435 N N . SER A 75 ? 0.37216 0.45438 0.56045 -0.03057 0.09778 -0.08108 75 SER C N +436 C CA . SER A 75 ? 0.42354 0.50310 0.61313 -0.02687 0.09827 -0.08064 75 SER C CA +437 C C . SER A 75 ? 0.48904 0.57864 0.69273 -0.01629 0.09015 -0.07952 75 SER C C +438 O O . SER A 75 ? 0.42735 0.51119 0.62638 -0.01158 0.08669 -0.07492 75 SER C O +439 C CB . SER A 75 ? 0.48754 0.56858 0.68288 -0.03255 0.10869 -0.08944 75 SER C CB +440 O OG . SER A 75 ? 0.51839 0.58417 0.69467 -0.04170 0.11553 -0.08841 75 SER C OG +441 N N . ALA A 76 ? 0.40574 0.50927 0.62543 -0.01263 0.08676 -0.08361 76 ALA C N +442 C CA . ALA A 76 ? 0.43389 0.54521 0.66499 -0.00227 0.07802 -0.08233 76 ALA C CA +443 C C . ALA A 76 ? 0.46579 0.56828 0.68387 0.00208 0.06979 -0.07209 76 ALA C C +444 O O . ALA A 76 ? 0.40574 0.50501 0.62286 0.00849 0.06511 -0.06861 76 ALA C O +445 C CB . ALA A 76 ? 0.45918 0.58614 0.70793 0.00019 0.07524 -0.08839 76 ALA C CB +446 N N . GLU A 77 ? 0.40179 0.50008 0.60962 -0.00140 0.06808 -0.06751 77 GLU C N +447 C CA A GLU A 77 ? 0.42570 0.51685 0.62232 0.00243 0.06077 -0.05857 77 GLU C CA +448 C CA B GLU A 77 ? 0.42498 0.51615 0.62166 0.00248 0.06074 -0.05856 77 GLU C CA +449 C C . GLU A 77 ? 0.40600 0.48445 0.58792 0.00068 0.06235 -0.05342 77 GLU C C +450 O O . GLU A 77 ? 0.45721 0.53143 0.63433 0.00548 0.05700 -0.04789 77 GLU C O +451 C CB A GLU A 77 ? 0.45425 0.54445 0.64425 -0.00067 0.05888 -0.05568 77 GLU C CB +452 C CB B GLU A 77 ? 0.45424 0.54453 0.64435 -0.00039 0.05858 -0.05552 77 GLU C CB +453 C CG A GLU A 77 ? 0.46267 0.56427 0.66519 0.00313 0.05397 -0.05822 77 GLU C CG +454 C CG B GLU A 77 ? 0.49530 0.58263 0.67935 0.00512 0.05013 -0.04793 77 GLU C CG +455 C CD A GLU A 77 ? 0.52147 0.62529 0.72842 0.01218 0.04544 -0.05480 77 GLU C CD +456 C CD B GLU A 77 ? 0.56331 0.64804 0.73896 0.00222 0.04845 -0.04455 77 GLU C CD +457 O OE1 A GLU A 77 ? 0.55811 0.67213 0.77935 0.01695 0.04200 -0.05933 77 GLU C OE1 +458 O OE1 B GLU A 77 ? 0.53624 0.61769 0.70556 0.00577 0.04258 -0.03845 77 GLU C OE1 +459 O OE2 A GLU A 77 ? 0.54062 0.63563 0.73637 0.01442 0.04209 -0.04789 77 GLU C OE2 +460 O OE2 B GLU A 77 ? 0.57222 0.65762 0.74704 -0.00380 0.05329 -0.04820 77 GLU C OE2 +461 N N . ALA A 78 ? 0.38683 0.45860 0.56090 -0.00653 0.06976 -0.05542 78 ALA C N +462 C CA . ALA A 78 ? 0.42343 0.48319 0.58372 -0.00840 0.07115 -0.05119 78 ALA C CA +463 C C . ALA A 78 ? 0.46401 0.52436 0.63004 -0.00353 0.07058 -0.05203 78 ALA C C +464 O O . ALA A 78 ? 0.45807 0.51156 0.61584 -0.00110 0.06706 -0.04656 78 ALA C O +465 C CB . ALA A 78 ? 0.46435 0.51592 0.61486 -0.01708 0.07935 -0.05405 78 ALA C CB +466 N N . SER A 79 ? 0.35761 0.42617 0.53790 -0.00204 0.07404 -0.05924 79 SER C N +467 C CA . SER A 79 ? 0.39171 0.46008 0.57724 0.00323 0.07338 -0.06044 79 SER C CA +468 C C . SER A 79 ? 0.44657 0.51611 0.63382 0.01154 0.06429 -0.05562 79 SER C C +469 O O . SER A 79 ? 0.46252 0.52495 0.64373 0.01457 0.06222 -0.05216 79 SER C O +470 C CB . SER A 79 ? 0.46527 0.54368 0.66752 0.00408 0.07836 -0.06990 79 SER C CB +471 O OG . SER A 79 ? 0.48807 0.56886 0.69850 0.01220 0.07466 -0.07105 79 SER C OG +472 N N . LYS A 80 ? 0.34809 0.42544 0.54229 0.01486 0.05896 -0.05538 80 LYS C N +473 C CA . LYS A 80 ? 0.40937 0.48619 0.60328 0.02226 0.05042 -0.05077 80 LYS C CA +474 C C . LYS A 80 ? 0.40673 0.47302 0.58438 0.02074 0.04776 -0.04247 80 LYS C C +475 O O . LYS A 80 ? 0.45243 0.51291 0.62512 0.02478 0.04404 -0.03879 80 LYS C O +476 C CB . LYS A 80 ? 0.40310 0.48958 0.60635 0.02525 0.04548 -0.05224 80 LYS C CB +477 C CG . LYS A 80 ? 0.52809 0.61303 0.73010 0.03271 0.03659 -0.04785 80 LYS C CG +478 C CD . LYS A 80 ? 0.59921 0.68996 0.80382 0.03323 0.03206 -0.04681 80 LYS C CD +479 N N . ASP A 81 ? 0.36961 0.43320 0.53872 0.01491 0.04961 -0.03983 81 ASP C N +480 C CA . ASP A 81 ? 0.38031 0.43543 0.53534 0.01339 0.04714 -0.03280 81 ASP C CA +481 C C . ASP A 81 ? 0.40120 0.44773 0.54827 0.01184 0.04977 -0.03137 81 ASP C C +482 O O . ASP A 81 ? 0.43458 0.47604 0.57534 0.01416 0.04622 -0.02692 81 ASP C O +483 C CB . ASP A 81 ? 0.37547 0.42877 0.52297 0.00768 0.04895 -0.03132 81 ASP C CB +484 C CG . ASP A 81 ? 0.40909 0.46927 0.56183 0.00898 0.04574 -0.03157 81 ASP C CG +485 O OD1 . ASP A 81 ? 0.40457 0.47051 0.56565 0.01451 0.04114 -0.03196 81 ASP C OD1 +486 O OD2 . ASP A 81 ? 0.43002 0.48870 0.57727 0.00453 0.04749 -0.03124 81 ASP C OD2 +487 N N . ILE A 82 ? 0.37279 0.41718 0.51961 0.00744 0.05636 -0.03541 82 ILE C N +488 C CA . ILE A 82 ? 0.45111 0.48657 0.58942 0.00515 0.05938 -0.03438 82 ILE C CA +489 C C . ILE A 82 ? 0.41221 0.44667 0.55441 0.01090 0.05714 -0.03448 82 ILE C C +490 O O . ILE A 82 ? 0.39451 0.42135 0.52769 0.01098 0.05572 -0.03060 82 ILE C O +491 C CB . ILE A 82 ? 0.47828 0.51141 0.61596 -0.00070 0.06739 -0.03953 82 ILE C CB +492 C CG1 . ILE A 82 ? 0.37818 0.40712 0.50602 -0.00717 0.06949 -0.03830 82 ILE C CG1 +493 C CG2 . ILE A 82 ? 0.44023 0.46500 0.57176 -0.00205 0.07079 -0.03977 82 ILE C CG2 +494 C CD1 . ILE A 82 ? 0.43866 0.46649 0.56742 -0.01310 0.07768 -0.04449 82 ILE C CD1 +495 N N . ARG A 83 ? 0.39755 0.43926 0.55289 0.01576 0.05675 -0.03929 83 ARG C N +496 C CA . ARG A 83 ? 0.42202 0.46117 0.58010 0.02183 0.05447 -0.03987 83 ARG C CA +497 C C . ARG A 83 ? 0.45216 0.48702 0.60354 0.02585 0.04739 -0.03378 83 ARG C C +498 O O . ARG A 83 ? 0.46618 0.49262 0.61011 0.02735 0.04639 -0.03128 83 ARG C O +499 C CB . ARG A 83 ? 0.42507 0.47369 0.59947 0.02703 0.05453 -0.04680 83 ARG C CB +500 C CG . ARG A 83 ? 0.51122 0.56305 0.69231 0.02303 0.06280 -0.05381 83 ARG C CG +501 C CD . ARG A 83 ? 0.62285 0.68542 0.82197 0.02878 0.06277 -0.06162 83 ARG C CD +502 N NE . ARG A 83 ? 0.71967 0.77883 0.92064 0.03724 0.05781 -0.06136 83 ARG C NE +503 C CZ . ARG A 83 ? 0.75542 0.80893 0.95560 0.03887 0.06117 -0.06389 83 ARG C CZ +504 N NH1 . ARG A 83 ? 0.78950 0.83845 0.98982 0.04698 0.05599 -0.06339 83 ARG C NH1 +505 N NH2 . ARG A 83 ? 0.70227 0.75338 0.90028 0.03235 0.06974 -0.06694 83 ARG C NH2 +506 N N . GLN A 84 ? 0.44519 0.48490 0.59810 0.02704 0.04288 -0.03145 84 GLN C N +507 C CA . GLN A 84 ? 0.49355 0.52877 0.63935 0.03007 0.03685 -0.02594 84 GLN C CA +508 C C . GLN A 84 ? 0.50178 0.52933 0.63415 0.02511 0.03785 -0.02080 84 GLN C C +509 O O . GLN A 84 ? 0.43969 0.46015 0.56447 0.02647 0.03556 -0.01751 84 GLN C O +510 C CB . GLN A 84 ? 0.45411 0.49612 0.60432 0.03198 0.03234 -0.02494 84 GLN C CB +511 C CG . GLN A 84 ? 0.57145 0.60854 0.71511 0.03573 0.02624 -0.02019 84 GLN C CG +512 C CD . GLN A 84 ? 0.76370 0.79427 0.90635 0.04142 0.02371 -0.02088 84 GLN C CD +513 O OE1 . GLN A 84 ? 0.82573 0.86015 0.97801 0.04678 0.02190 -0.02526 84 GLN C OE1 +514 N NE2 . GLN A 84 ? 0.78960 0.81002 0.92039 0.04030 0.02351 -0.01692 84 GLN C NE2 +515 N N . ALA A 85 ? 0.39114 0.41970 0.52004 0.01928 0.04104 -0.02030 85 ALA C N +516 C CA . ALA A 85 ? 0.40839 0.43090 0.52562 0.01490 0.04128 -0.01603 85 ALA C CA +517 C C . ALA A 85 ? 0.41718 0.43170 0.52831 0.01338 0.04405 -0.01614 85 ALA C C +518 O O . ALA A 85 ? 0.43410 0.44320 0.53701 0.01240 0.04238 -0.01263 85 ALA C O +519 C CB . ALA A 85 ? 0.40521 0.42911 0.51934 0.00966 0.04369 -0.01611 85 ALA C CB +520 N N . LEU A 86 ? 0.43428 0.44800 0.54936 0.01287 0.04863 -0.02052 86 LEU C N +521 C CA . LEU A 86 ? 0.45211 0.45753 0.56091 0.01119 0.05175 -0.02093 86 LEU C CA +522 C C . LEU A 86 ? 0.47080 0.47147 0.57830 0.01621 0.04873 -0.01973 86 LEU C C +523 O O . LEU A 86 ? 0.44098 0.43353 0.53891 0.01427 0.04894 -0.01724 86 LEU C O +524 C CB . LEU A 86 ? 0.47037 0.47622 0.58432 0.00971 0.05780 -0.02649 86 LEU C CB +525 C CG . LEU A 86 ? 0.41272 0.41812 0.52290 0.00308 0.06231 -0.02779 86 LEU C CG +526 C CD1 . LEU A 86 ? 0.44205 0.44829 0.55851 0.00176 0.06896 -0.03418 86 LEU C CD1 +527 C CD2 . LEU A 86 ? 0.48390 0.48061 0.58027 -0.00199 0.06258 -0.02409 86 LEU C CD2 +528 N N . LYS A 87 ? 0.45423 0.45909 0.57047 0.02255 0.04572 -0.02166 87 LYS C N +529 C CA . LYS A 87 ? 0.50982 0.50822 0.62289 0.02788 0.04197 -0.02032 87 LYS C CA +530 C C . LYS A 87 ? 0.49652 0.49009 0.59909 0.02608 0.03854 -0.01470 87 LYS C C +531 O O . LYS A 87 ? 0.50437 0.48837 0.59736 0.02555 0.03839 -0.01263 87 LYS C O +532 C CB . LYS A 87 ? 0.57166 0.57586 0.69567 0.03530 0.03803 -0.02329 87 LYS C CB +533 C CG . LYS A 87 ? 0.62859 0.62418 0.74816 0.04173 0.03353 -0.02234 87 LYS C CG +534 C CD . LYS A 87 ? 0.72475 0.72639 0.85503 0.04946 0.02840 -0.02534 87 LYS C CD +535 N N . SER A 88 ? 0.46947 0.46947 0.57348 0.02467 0.03623 -0.01252 88 SER C N +536 C CA . SER A 88 ? 0.51971 0.51701 0.61563 0.02309 0.03321 -0.00792 88 SER C CA +537 C C . SER A 88 ? 0.43933 0.43313 0.52644 0.01661 0.03573 -0.00570 88 SER C C +538 O O . SER A 88 ? 0.44590 0.43750 0.52642 0.01473 0.03393 -0.00255 88 SER C O +539 C CB . SER A 88 ? 0.58947 0.59513 0.69032 0.02379 0.03026 -0.00681 88 SER C CB +540 O OG . SER A 88 ? 0.67936 0.68761 0.78711 0.02986 0.02679 -0.00845 88 SER C OG +541 N N . PHE A 89 ? 0.42041 0.41382 0.50723 0.01296 0.03981 -0.00757 89 PHE C N +542 C CA . PHE A 89 ? 0.41003 0.39920 0.48794 0.00718 0.04152 -0.00578 89 PHE C CA +543 C C . PHE A 89 ? 0.44331 0.42283 0.51312 0.00677 0.04208 -0.00487 89 PHE C C +544 O O . PHE A 89 ? 0.44695 0.42330 0.50909 0.00203 0.04258 -0.00309 89 PHE C O +545 C CB . PHE A 89 ? 0.42286 0.41185 0.50058 0.00335 0.04557 -0.00808 89 PHE C CB +546 C CG . PHE A 89 ? 0.43899 0.43272 0.51558 -0.00021 0.04483 -0.00698 89 PHE C CG +547 C CD1 . PHE A 89 ? 0.46858 0.46153 0.53833 -0.00378 0.04300 -0.00436 89 PHE C CD1 +548 C CD2 . PHE A 89 ? 0.43656 0.43519 0.51860 -0.00001 0.04591 -0.00895 89 PHE C CD2 +549 C CE1 . PHE A 89 ? 0.50206 0.49872 0.57037 -0.00614 0.04154 -0.00357 89 PHE C CE1 +550 C CE2 . PHE A 89 ? 0.41548 0.41636 0.49447 -0.00298 0.04491 -0.00784 89 PHE C CE2 +551 C CZ . PHE A 89 ? 0.41720 0.41694 0.48932 -0.00556 0.04238 -0.00509 89 PHE C CZ +552 N N . ALA A 90 ? 0.50102 0.47564 0.57223 0.01167 0.04187 -0.00638 90 ALA C N +553 C CA . ALA A 90 ? 0.50419 0.46750 0.56610 0.01166 0.04241 -0.00559 90 ALA C CA +554 C C . ALA A 90 ? 0.46797 0.42826 0.52163 0.00900 0.04019 -0.00207 90 ALA C C +555 O O . ALA A 90 ? 0.46775 0.43153 0.52339 0.01136 0.03684 -0.00055 90 ALA C O +556 C CB . ALA A 90 ? 0.58810 0.54669 0.65294 0.01894 0.04096 -0.00767 90 ALA C CB +557 N N . GLY A 91 ? 0.49567 0.44950 0.53998 0.00360 0.04239 -0.00114 91 GLY C N +558 C CA . GLY A 91 ? 0.54524 0.49609 0.58156 -0.00012 0.04140 0.00133 91 GLY C CA +559 C C . GLY A 91 ? 0.52579 0.48710 0.56534 -0.00401 0.04024 0.00256 91 GLY C C +560 O O . GLY A 91 ? 0.51735 0.47772 0.55135 -0.00787 0.04003 0.00389 91 GLY C O +561 N N . LYS A 92 ? 0.41710 0.38798 0.46505 -0.00325 0.03962 0.00185 92 LYS C N +562 C CA . LYS A 92 ? 0.35978 0.33991 0.41049 -0.00587 0.03787 0.00292 92 LYS C CA +563 C C . LYS A 92 ? 0.38422 0.36492 0.43061 -0.01203 0.03915 0.00260 92 LYS C C +564 O O . LYS A 92 ? 0.38507 0.36199 0.42917 -0.01391 0.04131 0.00131 92 LYS C O +565 C CB . LYS A 92 ? 0.40595 0.39440 0.46544 -0.00282 0.03652 0.00231 92 LYS C CB +566 C CG . LYS A 92 ? 0.47279 0.46276 0.53720 0.00284 0.03426 0.00266 92 LYS C CG +567 C CD . LYS A 92 ? 0.53731 0.53638 0.60937 0.00468 0.03257 0.00246 92 LYS C CD +568 C CE . LYS A 92 ? 0.50451 0.50559 0.57983 0.00915 0.02953 0.00341 92 LYS C CE +569 N NZ . LYS A 92 ? 0.58377 0.58489 0.65451 0.00755 0.02792 0.00570 92 LYS C NZ +570 N N . GLU A 93 ? 0.36884 0.35448 0.41426 -0.01518 0.03775 0.00341 93 GLU C N +571 C CA . GLU A 93 ? 0.40706 0.39456 0.44921 -0.02087 0.03809 0.00266 93 GLU C CA +572 C C . GLU A 93 ? 0.41176 0.41034 0.45931 -0.02128 0.03506 0.00266 93 GLU C C +573 O O . GLU A 93 ? 0.39753 0.40157 0.45006 -0.01798 0.03325 0.00352 93 GLU C O +574 C CB . GLU A 93 ? 0.42346 0.40568 0.45847 -0.02534 0.03979 0.00261 93 GLU C CB +575 C CG . GLU A 93 ? 0.47985 0.44934 0.50752 -0.02503 0.04259 0.00260 93 GLU C CG +576 C CD . GLU A 93 ? 0.60360 0.56674 0.62228 -0.03111 0.04479 0.00216 93 GLU C CD +577 O OE1 . GLU A 93 ? 0.66387 0.62239 0.67765 -0.03498 0.04662 0.00111 93 GLU C OE1 +578 O OE2 . GLU A 93 ? 0.63087 0.59319 0.64676 -0.03248 0.04497 0.00270 93 GLU C OE2 +579 N N . VAL A 94 ? 0.32480 0.32620 0.37084 -0.02524 0.03423 0.00153 94 VAL C N +580 C CA . VAL A 94 ? 0.34389 0.35544 0.39446 -0.02552 0.03077 0.00100 94 VAL C CA +581 C C . VAL A 94 ? 0.39432 0.40940 0.44322 -0.03090 0.03054 -0.00060 94 VAL C C +582 O O . VAL A 94 ? 0.37759 0.38696 0.42078 -0.03507 0.03231 -0.00149 94 VAL C O +583 C CB . VAL A 94 ? 0.38704 0.39910 0.43773 -0.02428 0.02877 0.00060 94 VAL C CB +584 C CG1 . VAL A 94 ? 0.33907 0.34349 0.38295 -0.02794 0.03038 -0.00038 94 VAL C CG1 +585 C CG2 . VAL A 94 ? 0.32250 0.34403 0.37698 -0.02372 0.02436 -0.00008 94 VAL C CG2 +586 N N . VAL A 95 ? 0.34748 0.37219 0.40162 -0.03100 0.02865 -0.00133 95 VAL C N +587 C CA . VAL A 95 ? 0.41931 0.44936 0.47381 -0.03631 0.02905 -0.00360 95 VAL C CA +588 C C . VAL A 95 ? 0.46818 0.50956 0.52868 -0.03600 0.02451 -0.00570 95 VAL C C +589 O O . VAL A 95 ? 0.42380 0.47180 0.48996 -0.03168 0.02185 -0.00534 95 VAL C O +590 C CB . VAL A 95 ? 0.40303 0.43443 0.45840 -0.03718 0.03149 -0.00347 95 VAL C CB +591 C CG1 . VAL A 95 ? 0.51022 0.54930 0.56751 -0.04319 0.03228 -0.00672 95 VAL C CG1 +592 C CG2 . VAL A 95 ? 0.51234 0.53043 0.55976 -0.03727 0.03525 -0.00156 95 VAL C CG2 +593 N N . PHE A 96 ? 0.42319 0.46641 0.48212 -0.04032 0.02326 -0.00805 96 PHE C N +594 C CA . PHE A 96 ? 0.45204 0.50553 0.51618 -0.03971 0.01795 -0.01057 96 PHE C CA +595 C C . PHE A 96 ? 0.52828 0.59318 0.59851 -0.04407 0.01800 -0.01435 96 PHE C C +596 O O . PHE A 96 ? 0.44225 0.50466 0.50929 -0.05010 0.02188 -0.01563 96 PHE C O +597 C CB . PHE A 96 ? 0.43590 0.48385 0.49408 -0.04106 0.01533 -0.01107 96 PHE C CB +598 C CG . PHE A 96 ? 0.46092 0.49835 0.51330 -0.03740 0.01557 -0.00823 96 PHE C CG +599 C CD1 . PHE A 96 ? 0.36056 0.39963 0.41451 -0.03223 0.01177 -0.00743 96 PHE C CD1 +600 C CD2 . PHE A 96 ? 0.43133 0.45692 0.47644 -0.03934 0.01991 -0.00677 96 PHE C CD2 +601 C CE1 . PHE A 96 ? 0.39693 0.42631 0.44528 -0.02992 0.01278 -0.00543 96 PHE C CE1 +602 C CE2 . PHE A 96 ? 0.44337 0.46033 0.48419 -0.03650 0.02081 -0.00501 96 PHE C CE2 +603 C CZ . PHE A 96 ? 0.49202 0.51102 0.53446 -0.03215 0.01745 -0.00443 96 PHE C CZ +604 N N . TYR A 97 ? 0.67700 0.75425 0.75584 -0.04114 0.01378 -0.01654 97 TYR C N +605 C CA . TYR A 97 ? 0.68484 0.77562 0.77204 -0.04463 0.01370 -0.02107 97 TYR C CA +606 C C . TYR A 97 ? 0.66004 0.75993 0.75162 -0.04518 0.00765 -0.02509 97 TYR C C +607 O O . TYR A 97 ? 0.75998 0.85828 0.85014 -0.04028 0.00199 -0.02424 97 TYR C O +608 C CB . TYR A 97 ? 0.68313 0.78228 0.77811 -0.04061 0.01376 -0.02131 97 TYR C CB +609 C CG . TYR A 97 ? 0.63681 0.72814 0.72767 -0.04118 0.01962 -0.01828 97 TYR C CG +610 C CD1 . TYR A 97 ? 0.59914 0.69179 0.68981 -0.04709 0.02493 -0.02022 97 TYR C CD1 +611 C CD2 . TYR A 97 ? 0.70982 0.79166 0.79616 -0.03606 0.01977 -0.01376 97 TYR C CD2 +612 C CE1 . TYR A 97 ? 0.64901 0.73242 0.73387 -0.04738 0.02965 -0.01739 97 TYR C CE1 +613 C CE2 . TYR A 97 ? 0.64951 0.72396 0.73190 -0.03606 0.02417 -0.01123 97 TYR C CE2 +614 C CZ . TYR A 97 ? 0.55414 0.62872 0.63516 -0.04148 0.02880 -0.01287 97 TYR C CZ +615 O OH . TYR A 97 ? 0.68189 0.74719 0.75707 -0.04121 0.03252 -0.01030 97 TYR C OH +616 N N . TYR A 109 ? 0.74704 0.81011 0.80715 -0.07504 0.03851 -0.02406 109 TYR C N +617 C CA . TYR A 109 ? 0.71101 0.76830 0.76993 -0.06701 0.03485 -0.01978 109 TYR C CA +618 C C . TYR A 109 ? 0.74021 0.78258 0.78834 -0.06783 0.03606 -0.01728 109 TYR C C +619 O O . TYR A 109 ? 0.69659 0.73044 0.73648 -0.07389 0.04023 -0.01792 109 TYR C O +620 C CB . TYR A 109 ? 0.64675 0.70060 0.70598 -0.06143 0.03610 -0.01648 109 TYR C CB +621 C CG . TYR A 109 ? 0.71174 0.75118 0.76052 -0.06350 0.04158 -0.01416 109 TYR C CG +622 C CD1 . TYR A 109 ? 0.53370 0.55856 0.57386 -0.06064 0.04241 -0.01060 109 TYR C CD1 +623 C CD2 . TYR A 109 ? 0.73624 0.77604 0.78328 -0.06811 0.04583 -0.01583 109 TYR C CD2 +624 C CE1 . TYR A 109 ? 0.60799 0.61903 0.63821 -0.06149 0.04643 -0.00867 109 TYR C CE1 +625 C CE2 . TYR A 109 ? 0.73672 0.76114 0.77204 -0.06966 0.05022 -0.01362 109 TYR C CE2 +626 C CZ . TYR A 109 ? 0.74106 0.75105 0.76801 -0.06591 0.05005 -0.00998 109 TYR C CZ +627 O OH . TYR A 109 ? 0.89489 0.88874 0.90965 -0.06652 0.05353 -0.00795 109 TYR C OH +628 N N . GLU A 110 ? 0.70331 0.74202 0.75099 -0.06196 0.03275 -0.01469 110 GLU C N +629 C CA . GLU A 110 ? 0.67208 0.69713 0.71053 -0.06188 0.03405 -0.01253 110 GLU C CA +630 C C . GLU A 110 ? 0.58978 0.60754 0.62712 -0.05495 0.03451 -0.00878 110 GLU C C +631 O O . GLU A 110 ? 0.54695 0.57092 0.59052 -0.04961 0.03118 -0.00793 110 GLU C O +632 C CB . GLU A 110 ? 0.71444 0.74151 0.75254 -0.06261 0.02986 -0.01393 110 GLU C CB +633 C CG . GLU A 110 ? 0.84721 0.87559 0.88229 -0.07035 0.03029 -0.01730 110 GLU C CG +634 C CD . GLU A 110 ? 0.93697 0.95897 0.96584 -0.07125 0.02778 -0.01736 110 GLU C CD +635 O OE1 . GLU A 110 ? 0.97187 0.99817 1.00378 -0.06725 0.02244 -0.01741 110 GLU C OE1 +636 O OE2 . GLU A 110 ? 0.97313 0.98455 0.99289 -0.07601 0.03119 -0.01735 110 GLU C OE2 +637 N N . SER A 111 ? 0.43935 0.44393 0.46875 -0.05496 0.03845 -0.00689 111 SER C N +638 C CA . SER A 111 ? 0.47851 0.47660 0.50761 -0.04853 0.03908 -0.00405 111 SER C CA +639 C C . SER A 111 ? 0.42541 0.41289 0.44868 -0.04755 0.04043 -0.00330 111 SER C C +640 O O . SER A 111 ? 0.44841 0.42739 0.46389 -0.05189 0.04307 -0.00401 111 SER C O +641 C CB . SER A 111 ? 0.56031 0.55193 0.58575 -0.04793 0.04209 -0.00280 111 SER C CB +642 O OG . SER A 111 ? 0.62663 0.61420 0.65361 -0.04113 0.04165 -0.00054 111 SER C OG +643 N N . PHE A 112 ? 0.33965 0.32729 0.36646 -0.04210 0.03911 -0.00213 112 PHE C N +644 C CA . PHE A 112 ? 0.37547 0.35465 0.39820 -0.04110 0.04067 -0.00204 112 PHE C CA +645 C C . PHE A 112 ? 0.42050 0.39658 0.44642 -0.03492 0.04184 -0.00079 112 PHE C C +646 O O . PHE A 112 ? 0.38857 0.37190 0.42137 -0.03095 0.03960 -0.00003 112 PHE C O +647 C CB . PHE A 112 ? 0.34072 0.32368 0.36424 -0.04170 0.03776 -0.00290 112 PHE C CB +648 C CG . PHE A 112 ? 0.38898 0.37545 0.40993 -0.04713 0.03553 -0.00462 112 PHE C CG +649 C CD1 . PHE A 112 ? 0.39582 0.39388 0.42268 -0.04803 0.03217 -0.00564 112 PHE C CD1 +650 C CD2 . PHE A 112 ? 0.41985 0.39840 0.43284 -0.05132 0.03669 -0.00565 112 PHE C CD2 +651 C CE1 . PHE A 112 ? 0.46405 0.46687 0.49001 -0.05283 0.02960 -0.00799 112 PHE C CE1 +652 C CE2 . PHE A 112 ? 0.41197 0.39417 0.42285 -0.05632 0.03401 -0.00756 112 PHE C CE2 +653 C CZ . PHE A 112 ? 0.46302 0.45786 0.48089 -0.05700 0.03029 -0.00891 112 PHE C CZ +654 N N . PRO A 113 ? 0.35205 0.31797 0.37369 -0.03375 0.04511 -0.00093 113 PRO C N +655 C CA . PRO A 113 ? 0.34994 0.31464 0.37640 -0.02771 0.04584 -0.00072 113 PRO C CA +656 C C . PRO A 113 ? 0.36055 0.32932 0.39086 -0.02670 0.04517 -0.00150 113 PRO C C +657 O O . PRO A 113 ? 0.37374 0.33980 0.39946 -0.03037 0.04575 -0.00244 113 PRO C O +658 C CB . PRO A 113 ? 0.39500 0.34781 0.41555 -0.02727 0.04951 -0.00151 113 PRO C CB +659 C CG . PRO A 113 ? 0.45173 0.39919 0.46372 -0.03383 0.05102 -0.00219 113 PRO C CG +660 C CD . PRO A 113 ? 0.38238 0.33765 0.39490 -0.03775 0.04827 -0.00166 113 PRO C CD +661 N N . TRP A 114 ? 0.34560 0.31976 0.38327 -0.02198 0.04402 -0.00122 114 TRP C N +662 C CA . TRP A 114 ? 0.36065 0.33721 0.40080 -0.02137 0.04402 -0.00217 114 TRP C CA +663 C C . TRP A 114 ? 0.42353 0.39211 0.46065 -0.02217 0.04834 -0.00424 114 TRP C C +664 O O . TRP A 114 ? 0.37140 0.33695 0.40396 -0.02535 0.04933 -0.00524 114 TRP C O +665 C CB . TRP A 114 ? 0.37395 0.35735 0.42237 -0.01654 0.04245 -0.00178 114 TRP C CB +666 C CG . TRP A 114 ? 0.38306 0.37468 0.43436 -0.01594 0.03839 -0.00016 114 TRP C CG +667 C CD1 . TRP A 114 ? 0.38700 0.38261 0.44160 -0.01367 0.03659 0.00121 114 TRP C CD1 +668 C CD2 . TRP A 114 ? 0.38579 0.38192 0.43651 -0.01725 0.03563 0.00001 114 TRP C CD2 +669 N NE1 . TRP A 114 ? 0.44508 0.44832 0.50210 -0.01370 0.03336 0.00203 114 TRP C NE1 +670 C CE2 . TRP A 114 ? 0.43953 0.44335 0.49445 -0.01549 0.03241 0.00130 114 TRP C CE2 +671 C CE3 . TRP A 114 ? 0.34437 0.33758 0.39029 -0.01964 0.03543 -0.00091 114 TRP C CE3 +672 C CZ2 . TRP A 114 ? 0.42767 0.43726 0.48329 -0.01548 0.02885 0.00152 114 TRP C CZ2 +673 C CZ3 . TRP A 114 ? 0.34505 0.34289 0.39043 -0.01955 0.03134 -0.00044 114 TRP C CZ3 +674 C CH2 . TRP A 114 ? 0.37665 0.38302 0.42742 -0.01720 0.02805 0.00067 114 TRP C CH2 +675 N N . PHE A 115 ? 0.40991 0.37443 0.44909 -0.01910 0.05088 -0.00515 115 PHE C N +676 C CA . PHE A 115 ? 0.34346 0.30099 0.38125 -0.01909 0.05546 -0.00773 115 PHE C CA +677 C C . PHE A 115 ? 0.35000 0.29828 0.38030 -0.02086 0.05734 -0.00767 115 PHE C C +678 O O . PHE A 115 ? 0.38711 0.33440 0.41557 -0.02010 0.05547 -0.00597 115 PHE C O +679 C CB . PHE A 115 ? 0.37829 0.33846 0.42528 -0.01327 0.05679 -0.00971 115 PHE C CB +680 C CG . PHE A 115 ? 0.47217 0.44035 0.52661 -0.01177 0.05612 -0.01060 115 PHE C CG +681 C CD1 . PHE A 115 ? 0.47915 0.44997 0.53064 -0.01525 0.05473 -0.00963 115 PHE C CD1 +682 C CD2 . PHE A 115 ? 0.52300 0.49556 0.58717 -0.00673 0.05678 -0.01280 115 PHE C CD2 +683 C CE1 . PHE A 115 ? 0.48030 0.45693 0.53727 -0.01405 0.05445 -0.01054 115 PHE C CE1 +684 C CE2 . PHE A 115 ? 0.52424 0.50398 0.59509 -0.00594 0.05661 -0.01401 115 PHE C CE2 +685 C CZ . PHE A 115 ? 0.55114 0.53231 0.61773 -0.00981 0.05567 -0.01273 115 PHE C CZ +686 N N . ILE A 116 ? 0.34767 0.28816 0.37266 -0.02353 0.06137 -0.00964 116 ILE C N +687 C CA . ILE A 116 ? 0.38225 0.31252 0.39937 -0.02509 0.06368 -0.00988 116 ILE C CA +688 C C . ILE A 116 ? 0.43996 0.36458 0.45974 -0.02078 0.06754 -0.01264 116 ILE C C +689 O O . ILE A 116 ? 0.42626 0.34110 0.43919 -0.02115 0.06961 -0.01305 116 ILE C O +690 C CB . ILE A 116 ? 0.43498 0.35921 0.44180 -0.03215 0.06492 -0.00989 116 ILE C CB +691 C CG1 . ILE A 116 ? 0.45751 0.37858 0.46285 -0.03409 0.06847 -0.01230 116 ILE C CG1 +692 C CG2 . ILE A 116 ? 0.42186 0.35295 0.42736 -0.03567 0.06024 -0.00774 116 ILE C CG2 +693 C CD1 . ILE A 116 ? 0.46760 0.38013 0.46099 -0.04088 0.06976 -0.01252 116 ILE C CD1 +694 N N . LYS A 117 ? 0.44331 0.37391 0.47305 -0.01657 0.06853 -0.01489 117 LYS C N +695 C CA . LYS A 117 ? 0.42013 0.34846 0.45581 -0.01105 0.07129 -0.01822 117 LYS C CA +696 C C . LYS A 117 ? 0.51726 0.45651 0.56583 -0.00560 0.06899 -0.01926 117 LYS C C +697 O O . LYS A 117 ? 0.46692 0.41399 0.51879 -0.00746 0.06732 -0.01822 117 LYS C O +698 C CB . LYS A 117 ? 0.40655 0.32963 0.44057 -0.01363 0.07747 -0.02205 117 LYS C CB +699 C CG . LYS A 117 ? 0.58859 0.51771 0.62623 -0.01687 0.07938 -0.02363 117 LYS C CG +700 C CD . LYS A 117 ? 0.67980 0.60521 0.71895 -0.01807 0.08628 -0.02863 117 LYS C CD +701 C CE . LYS A 117 ? 0.83540 0.76918 0.88276 -0.01862 0.08807 -0.03125 117 LYS C CE +702 N NZ . LYS A 117 ? 0.81047 0.75481 0.87242 -0.01161 0.08588 -0.03293 117 LYS C NZ +703 N N . PRO A 118 ? 0.40851 0.34823 0.46418 0.00128 0.06848 -0.02144 118 PRO C N +704 C CA . PRO A 118 ? 0.47797 0.42868 0.54694 0.00620 0.06666 -0.02343 118 PRO C CA +705 C C . PRO A 118 ? 0.43061 0.38706 0.50550 0.00302 0.07121 -0.02702 118 PRO C C +706 O O . PRO A 118 ? 0.42874 0.37971 0.49997 -0.00050 0.07664 -0.02967 118 PRO C O +707 C CB . PRO A 118 ? 0.50728 0.45554 0.58182 0.01408 0.06582 -0.02627 118 PRO C CB +708 C CG . PRO A 118 ? 0.50130 0.43624 0.56303 0.01361 0.06550 -0.02394 118 PRO C CG +709 C CD . PRO A 118 ? 0.40387 0.33364 0.45548 0.00519 0.06923 -0.02254 118 PRO C CD +710 N N . ALA A 119 ? 0.50463 0.47109 0.58731 0.00366 0.06924 -0.02707 119 ALA C N +711 C CA . ALA A 119 ? 0.46506 0.43672 0.55386 0.00104 0.07381 -0.03117 119 ALA C CA +712 C C . ALA A 119 ? 0.55560 0.52940 0.65482 0.00528 0.07774 -0.03735 119 ALA C C +713 O O . ALA A 119 ? 0.52742 0.50278 0.63304 0.01231 0.07469 -0.03835 119 ALA C O +714 C CB . ALA A 119 ? 0.47967 0.46123 0.57483 0.00149 0.07062 -0.03018 119 ALA C CB +715 N N . HIS A 120 ? 0.51873 0.49196 0.61912 0.00105 0.08455 -0.04185 120 HIS C N +716 C CA . HIS A 120 ? 0.49571 0.47316 0.60811 0.00462 0.08907 -0.04886 120 HIS C CA +717 C C . HIS A 120 ? 0.59520 0.57899 0.71356 -0.00022 0.09481 -0.05362 120 HIS C C +718 O O . HIS A 120 ? 0.55575 0.53762 0.66611 -0.00652 0.09552 -0.05114 120 HIS C O +719 C CB . HIS A 120 ? 0.55025 0.51746 0.65702 0.00461 0.09346 -0.05096 120 HIS C CB +720 C CG . HIS A 120 ? 0.50489 0.46339 0.60029 -0.00397 0.10003 -0.05151 120 HIS C CG +721 N ND1 . HIS A 120 ? 0.54520 0.49432 0.62479 -0.00946 0.09839 -0.04593 120 HIS C ND1 +722 C CD2 . HIS A 120 ? 0.48304 0.44031 0.58012 -0.00814 0.10822 -0.05728 120 HIS C CD2 +723 C CE1 . HIS A 120 ? 0.53010 0.47182 0.60132 -0.01632 0.10467 -0.04792 120 HIS C CE1 +724 N NE2 . HIS A 120 ? 0.54494 0.49081 0.62589 -0.01594 0.11106 -0.05469 120 HIS C NE2 +725 N N . SER A 121 ? 0.51934 0.51056 0.65180 0.00289 0.09880 -0.06087 121 SER C N +726 C CA . SER A 121 ? 0.52649 0.52502 0.66676 -0.00163 0.10501 -0.06677 121 SER C CA +727 C C . SER A 121 ? 0.59747 0.59182 0.73866 -0.00475 0.11428 -0.07339 121 SER C C +728 O O . SER A 121 ? 0.61125 0.61127 0.76549 0.00100 0.11603 -0.07935 121 SER C O +729 C CB . SER A 121 ? 0.54291 0.55662 0.70145 0.00426 0.10183 -0.07067 121 SER C CB +730 O OG . SER A 121 ? 0.57039 0.59136 0.73613 -0.00104 0.10814 -0.07657 121 SER C OG +731 N N . PRO A 122 ? 0.56626 0.55001 0.69337 -0.01346 0.12020 -0.07277 122 PRO C N +732 C CA . PRO A 122 ? 0.60807 0.58724 0.73548 -0.01719 0.13000 -0.07960 122 PRO C CA +733 C C . PRO A 122 ? 0.69230 0.68261 0.83442 -0.01924 0.13699 -0.08846 122 PRO C C +734 O O . PRO A 122 ? 0.76587 0.76000 0.91879 -0.01730 0.14302 -0.09606 122 PRO C O +735 C CB . PRO A 122 ? 0.63786 0.60142 0.74375 -0.02634 0.13311 -0.07557 122 PRO C CB +736 C CG . PRO A 122 ? 0.67299 0.63699 0.77151 -0.02843 0.12664 -0.06907 122 PRO C CG +737 C CD . PRO A 122 ? 0.58045 0.55465 0.68975 -0.01968 0.11770 -0.06579 122 PRO C CD +738 N N . SER A 123 ? 0.70535 0.70103 0.84831 -0.02327 0.13658 -0.08811 123 SER C N +739 C CA . SER A 123 ? 0.66803 0.67461 0.82442 -0.02631 0.14327 -0.09657 123 SER C CA +740 C C . SER A 123 ? 0.67770 0.69886 0.84774 -0.02101 0.13615 -0.09596 123 SER C C +741 O O . SER A 123 ? 0.62771 0.64776 0.79238 -0.01742 0.12712 -0.08820 123 SER C O +742 C CB . SER A 123 ? 0.65385 0.65081 0.79573 -0.03800 0.15092 -0.09751 123 SER C CB +743 O OG . SER A 123 ? 0.78621 0.76675 0.91085 -0.04328 0.15566 -0.09600 123 SER C OG +744 N N . ARG A 124 ? 0.67143 0.70650 0.85927 -0.02087 0.14041 -0.10452 124 ARG C N +745 C CA . ARG A 124 ? 0.65879 0.70710 0.85836 -0.01708 0.13402 -0.10420 124 ARG C CA +746 C C . ARG A 124 ? 0.59912 0.64077 0.78366 -0.02409 0.13266 -0.09825 124 ARG C C +747 O O . ARG A 124 ? 0.57571 0.60762 0.74733 -0.03355 0.13996 -0.09918 124 ARG C O +748 C CB . ARG A 124 ? 0.69477 0.75988 0.91652 -0.01675 0.13944 -0.11543 124 ARG C CB +749 C CG . ARG A 124 ? 0.70048 0.76379 0.91927 -0.02827 0.15152 -0.12223 124 ARG C CG +750 N N . GLY A 125 ? 0.61961 0.66493 0.80430 -0.01921 0.12306 -0.09192 125 GLY C N +751 C CA . GLY A 125 ? 0.57518 0.61422 0.74587 -0.02439 0.12058 -0.08588 125 GLY C CA +752 C C . GLY A 125 ? 0.57186 0.59426 0.72067 -0.02775 0.11890 -0.07802 125 GLY C C +753 O O . GLY A 125 ? 0.50759 0.52368 0.64376 -0.03200 0.11694 -0.07339 125 GLY C O +754 N N . LEU A 126 ? 0.51729 0.53233 0.66114 -0.02577 0.11923 -0.07653 126 LEU C N +755 C CA . LEU A 126 ? 0.48914 0.48894 0.61289 -0.02932 0.11777 -0.06987 126 LEU C CA +756 C C . LEU A 126 ? 0.56104 0.55936 0.68421 -0.02224 0.11066 -0.06457 126 LEU C C +757 O O . LEU A 126 ? 0.50067 0.50344 0.63442 -0.01660 0.11089 -0.06772 126 LEU C O +758 C CB . LEU A 126 ? 0.51486 0.50324 0.62844 -0.03676 0.12714 -0.07373 126 LEU C CB +759 C CG . LEU A 126 ? 0.58277 0.55491 0.67582 -0.04038 0.12587 -0.06783 126 LEU C CG +760 C CD1 . LEU A 126 ? 0.62159 0.58638 0.69948 -0.04492 0.12221 -0.06246 126 LEU C CD1 +761 C CD2 . LEU A 126 ? 0.59168 0.55350 0.67744 -0.04629 0.13531 -0.07265 126 LEU C CD2 +762 N N . TYR A 127 ? 0.50788 0.49962 0.61837 -0.02261 0.10442 -0.05688 127 TYR C N +763 C CA . TYR A 127 ? 0.42331 0.41254 0.53099 -0.01735 0.09798 -0.05156 127 TYR C CA +764 C C . TYR A 127 ? 0.49561 0.47153 0.58518 -0.02230 0.09772 -0.04692 127 TYR C C +765 O O . TYR A 127 ? 0.46548 0.43582 0.54402 -0.02779 0.09793 -0.04489 127 TYR C O +766 C CB . TYR A 127 ? 0.50333 0.50032 0.61601 -0.01201 0.08951 -0.04704 127 TYR C CB +767 C CG . TYR A 127 ? 0.56199 0.57173 0.69242 -0.00604 0.08829 -0.05134 127 TYR C CG +768 C CD1 . TYR A 127 ? 0.51686 0.52955 0.65596 0.00128 0.08572 -0.05270 127 TYR C CD1 +769 C CD2 . TYR A 127 ? 0.53575 0.55385 0.67366 -0.00769 0.08950 -0.05437 127 TYR C CD2 +770 C CE1 . TYR A 127 ? 0.47642 0.50062 0.63171 0.00734 0.08364 -0.05695 127 TYR C CE1 +771 C CE2 . TYR A 127 ? 0.48850 0.51902 0.64327 -0.00232 0.08794 -0.05877 127 TYR C CE2 +772 C CZ . TYR A 127 ? 0.60686 0.64069 0.77063 0.00546 0.08471 -0.06012 127 TYR C CZ +773 O OH . TYR A 127 ? 0.55211 0.59823 0.73269 0.01141 0.08220 -0.06481 127 TYR C OH +774 N N . SER A 128 ? 0.45188 0.42225 0.53796 -0.02017 0.09692 -0.04543 128 SER C N +775 C CA . SER A 128 ? 0.52940 0.48771 0.59930 -0.02462 0.09644 -0.04154 128 SER C CA +776 C C . SER A 128 ? 0.54344 0.50248 0.61123 -0.02064 0.08880 -0.03575 128 SER C C +777 O O . SER A 128 ? 0.50345 0.46699 0.57967 -0.01449 0.08632 -0.03584 128 SER C O +778 C CB . SER A 128 ? 0.49747 0.44714 0.56335 -0.02687 0.10309 -0.04521 128 SER C CB +779 O OG . SER A 128 ? 0.55654 0.49425 0.60624 -0.03164 0.10251 -0.04168 128 SER C OG +780 N N . VAL A 129 ? 0.47299 0.42747 0.52941 -0.02413 0.08497 -0.03107 129 VAL C N +781 C CA . VAL A 129 ? 0.49059 0.44596 0.54436 -0.02173 0.07841 -0.02602 129 VAL C CA +782 C C . VAL A 129 ? 0.43726 0.38260 0.47681 -0.02693 0.07814 -0.02371 129 VAL C C +783 O O . VAL A 129 ? 0.49803 0.43627 0.52866 -0.03224 0.08122 -0.02490 129 VAL C O +784 C CB . VAL A 129 ? 0.53173 0.49524 0.58880 -0.01993 0.07258 -0.02284 129 VAL C CB +785 C CG1 . VAL A 129 ? 0.52631 0.49961 0.59704 -0.01508 0.07249 -0.02519 129 VAL C CG1 +786 C CG2 . VAL A 129 ? 0.43812 0.39819 0.48621 -0.02504 0.07238 -0.02196 129 VAL C CG2 +787 N N . HIS A 130 ? 0.41326 0.35739 0.44992 -0.02573 0.07440 -0.02059 130 HIS C N +788 C CA . HIS A 130 ? 0.43455 0.37079 0.45866 -0.03075 0.07325 -0.01847 130 HIS C CA +789 C C . HIS A 130 ? 0.47889 0.42072 0.50238 -0.03024 0.06652 -0.01445 130 HIS C C +790 O O . HIS A 130 ? 0.40114 0.34468 0.42635 -0.02813 0.06421 -0.01269 130 HIS C O +791 C CB . HIS A 130 ? 0.50179 0.42951 0.52105 -0.03153 0.07643 -0.01942 130 HIS C CB +792 C CG . HIS A 130 ? 0.54536 0.46346 0.55106 -0.03791 0.07705 -0.01872 130 HIS C CG +793 N ND1 . HIS A 130 ? 0.53337 0.44103 0.53203 -0.04062 0.08207 -0.02081 130 HIS C ND1 +794 C CD2 . HIS A 130 ? 0.48075 0.39804 0.47859 -0.04193 0.07294 -0.01644 130 HIS C CD2 +795 C CE1 . HIS A 130 ? 0.58967 0.49019 0.57618 -0.04640 0.08095 -0.01963 130 HIS C CE1 +796 N NE2 . HIS A 130 ? 0.57622 0.48271 0.56234 -0.04710 0.07514 -0.01709 130 HIS C NE2 +797 N N . ILE A 131 ? 0.41558 0.35974 0.43605 -0.03225 0.06350 -0.01327 131 ILE C N +798 C CA . ILE A 131 ? 0.35912 0.30862 0.37871 -0.03223 0.05733 -0.01015 131 ILE C CA +799 C C . ILE A 131 ? 0.40736 0.35144 0.41865 -0.03609 0.05634 -0.00927 131 ILE C C +800 O O . ILE A 131 ? 0.49993 0.43494 0.50229 -0.04022 0.05890 -0.01053 131 ILE C O +801 C CB . ILE A 131 ? 0.42065 0.37191 0.43712 -0.03339 0.05412 -0.00953 131 ILE C CB +802 C CG1 . ILE A 131 ? 0.55905 0.51497 0.58289 -0.03036 0.05563 -0.01067 131 ILE C CG1 +803 C CG2 . ILE A 131 ? 0.40343 0.36105 0.41996 -0.03303 0.04766 -0.00699 131 ILE C CG2 +804 C CD1 . ILE A 131 ? 0.57406 0.53961 0.60920 -0.02522 0.05369 -0.00961 131 ILE C CD1 +805 N N . ASN A 132 ? 0.38471 0.33406 0.39847 -0.03526 0.05285 -0.00736 132 ASN C N +806 C CA . ASN A 132 ? 0.42609 0.37190 0.43290 -0.03944 0.05172 -0.00683 132 ASN C CA +807 C C . ASN A 132 ? 0.48990 0.43214 0.48816 -0.04389 0.04945 -0.00725 132 ASN C C +808 O O . ASN A 132 ? 0.40872 0.35645 0.40818 -0.04311 0.04504 -0.00662 132 ASN C O +809 C CB . ASN A 132 ? 0.41455 0.36865 0.42603 -0.03841 0.04796 -0.00514 132 ASN C CB +810 C CG . ASN A 132 ? 0.42485 0.37547 0.43022 -0.04297 0.04798 -0.00514 132 ASN C CG +811 O OD1 . ASN A 132 ? 0.41920 0.36370 0.41664 -0.04748 0.04848 -0.00608 132 ASN C OD1 +812 N ND2 . ASN A 132 ? 0.34948 0.30337 0.35768 -0.04225 0.04753 -0.00425 132 ASN C ND2 +813 N N . PRO A 133 ? 0.42736 0.35962 0.41618 -0.04827 0.05203 -0.00838 133 PRO C N +814 C CA . PRO A 133 ? 0.41008 0.33779 0.38939 -0.05246 0.04904 -0.00879 133 PRO C CA +815 C C . PRO A 133 ? 0.40705 0.34324 0.38782 -0.05330 0.04223 -0.00792 133 PRO C C +816 O O . PRO A 133 ? 0.45801 0.39345 0.43363 -0.05449 0.03774 -0.00817 133 PRO C O +817 C CB . PRO A 133 ? 0.62111 0.53701 0.59059 -0.05712 0.05316 -0.01005 133 PRO C CB +818 C CG . PRO A 133 ? 0.59519 0.50844 0.56934 -0.05444 0.05926 -0.01071 133 PRO C CG +819 C CD . PRO A 133 ? 0.54384 0.46803 0.52932 -0.04957 0.05706 -0.00927 133 PRO C CD +820 N N . TYR A 134 ? 0.40110 0.34479 0.38820 -0.05281 0.04131 -0.00727 134 TYR C N +821 C CA . TYR A 134 ? 0.40644 0.35981 0.39657 -0.05388 0.03544 -0.00730 134 TYR C CA +822 C C . TYR A 134 ? 0.38286 0.34612 0.38064 -0.04926 0.03113 -0.00655 134 TYR C C +823 O O . TYR A 134 ? 0.43364 0.40525 0.43420 -0.04948 0.02569 -0.00711 134 TYR C O +824 C CB . TYR A 134 ? 0.48551 0.44302 0.47912 -0.05569 0.03676 -0.00730 134 TYR C CB +825 C CG . TYR A 134 ? 0.50126 0.45011 0.48585 -0.06148 0.03906 -0.00841 134 TYR C CG +826 C CD1 . TYR A 134 ? 0.48362 0.43375 0.46362 -0.06613 0.03502 -0.00995 134 TYR C CD1 +827 C CD2 . TYR A 134 ? 0.46905 0.40803 0.44938 -0.06210 0.04496 -0.00819 134 TYR C CD2 +828 C CE1 . TYR A 134 ? 0.52326 0.46489 0.49426 -0.07199 0.03720 -0.01110 134 TYR C CE1 +829 C CE2 . TYR A 134 ? 0.48744 0.41726 0.45840 -0.06756 0.04734 -0.00922 134 TYR C CE2 +830 C CZ . TYR A 134 ? 0.53237 0.46345 0.49852 -0.07279 0.04364 -0.01059 134 TYR C CZ +831 O OH . TYR A 134 ? 0.54972 0.47123 0.50601 -0.07863 0.04613 -0.01169 134 TYR C OH +832 N N . LEU A 135 ? 0.38866 0.35157 0.39029 -0.04513 0.03342 -0.00567 135 LEU C N +833 C CA . LEU A 135 ? 0.42690 0.39736 0.43402 -0.04103 0.02952 -0.00498 135 LEU C CA +834 C C . LEU A 135 ? 0.42409 0.38808 0.42349 -0.04113 0.02738 -0.00541 135 LEU C C +835 O O . LEU A 135 ? 0.38950 0.35830 0.39101 -0.03810 0.02306 -0.00499 135 LEU C O +836 C CB . LEU A 135 ? 0.42523 0.39926 0.44053 -0.03661 0.03250 -0.00396 135 LEU C CB +837 C CG . LEU A 135 ? 0.41585 0.39485 0.43745 -0.03578 0.03405 -0.00327 135 LEU C CG +838 C CD1 . LEU A 135 ? 0.40598 0.38693 0.43451 -0.03103 0.03640 -0.00244 135 LEU C CD1 +839 C CD2 . LEU A 135 ? 0.43528 0.42411 0.46090 -0.03649 0.02978 -0.00326 135 LEU C CD2 +840 N N . ILE A 136 ? 0.41364 0.36567 0.40300 -0.04460 0.03040 -0.00630 136 ILE C N +841 C CA A ILE A 136 ? 0.40908 0.35210 0.38840 -0.04536 0.02897 -0.00680 136 ILE C CA +842 C CA B ILE A 136 ? 0.40545 0.34850 0.38479 -0.04535 0.02896 -0.00680 136 ILE C CA +843 C C . ILE A 136 ? 0.43217 0.37776 0.40752 -0.04497 0.02067 -0.00687 136 ILE C C +844 O O . ILE A 136 ? 0.41919 0.36191 0.39026 -0.04277 0.01755 -0.00664 136 ILE C O +845 C CB A ILE A 136 ? 0.47734 0.40636 0.44570 -0.04988 0.03417 -0.00805 136 ILE C CB +846 C CB B ILE A 136 ? 0.47770 0.40674 0.44612 -0.04985 0.03419 -0.00804 136 ILE C CB +847 C CG1 A ILE A 136 ? 0.50940 0.43745 0.48363 -0.04928 0.04198 -0.00859 136 ILE C CG1 +848 C CG1 B ILE A 136 ? 0.50958 0.43699 0.48335 -0.04897 0.04209 -0.00866 136 ILE C CG1 +849 C CG2 A ILE A 136 ? 0.49188 0.40937 0.44789 -0.05128 0.03356 -0.00869 136 ILE C CG2 +850 C CG2 B ILE A 136 ? 0.49336 0.41078 0.44838 -0.05164 0.03251 -0.00866 136 ILE C CG2 +851 C CD1 A ILE A 136 ? 0.51616 0.44443 0.49436 -0.04657 0.04535 -0.00910 136 ILE C CD1 +852 C CD1 B ILE A 136 ? 0.52076 0.43485 0.48471 -0.05320 0.04804 -0.01045 136 ILE C CD1 +853 N N . PRO A 137 ? 0.40953 0.36019 0.38585 -0.04691 0.01670 -0.00755 137 PRO C N +854 C CA . PRO A 137 ? 0.44748 0.40224 0.42179 -0.04570 0.00802 -0.00835 137 PRO C CA +855 C C . PRO A 137 ? 0.42561 0.39189 0.40954 -0.04018 0.00387 -0.00781 137 PRO C C +856 O O . PRO A 137 ? 0.46827 0.43698 0.45020 -0.03794 -0.00358 -0.00866 137 PRO C O +857 C CB . PRO A 137 ? 0.53131 0.49218 0.50836 -0.04928 0.00609 -0.00982 137 PRO C CB +858 C CG . PRO A 137 ? 0.47607 0.42828 0.44859 -0.05362 0.01333 -0.00963 137 PRO C CG +859 C CD . PRO A 137 ? 0.42331 0.37384 0.40017 -0.05099 0.01987 -0.00817 137 PRO C CD +860 N N . PHE A 138 ? 0.35993 0.33316 0.35396 -0.03767 0.00798 -0.00662 138 PHE C N +861 C CA . PHE A 138 ? 0.40515 0.38765 0.40689 -0.03253 0.00444 -0.00604 138 PHE C CA +862 C C . PHE A 138 ? 0.43638 0.41057 0.43158 -0.03000 0.00453 -0.00513 138 PHE C C +863 O O . PHE A 138 ? 0.39014 0.37002 0.38979 -0.02565 0.00147 -0.00461 138 PHE C O +864 C CB . PHE A 138 ? 0.33957 0.33228 0.35375 -0.03097 0.00825 -0.00517 138 PHE C CB +865 C CG . PHE A 138 ? 0.36241 0.36357 0.38264 -0.03360 0.00808 -0.00629 138 PHE C CG +866 C CD1 . PHE A 138 ? 0.34976 0.36320 0.37740 -0.03221 0.00304 -0.00774 138 PHE C CD1 +867 C CD2 . PHE A 138 ? 0.40099 0.39746 0.41915 -0.03771 0.01323 -0.00630 138 PHE C CD2 +868 C CE1 . PHE A 138 ? 0.37813 0.39937 0.41111 -0.03566 0.00364 -0.00939 138 PHE C CE1 +869 C CE2 . PHE A 138 ? 0.45306 0.45580 0.47511 -0.04094 0.01355 -0.00750 138 PHE C CE2 +870 C CZ . PHE A 138 ? 0.37139 0.38662 0.40087 -0.04033 0.00904 -0.00914 138 PHE C CZ +871 N N . PHE A 139 ? 0.36778 0.32816 0.35195 -0.03297 0.00831 -0.00520 139 PHE C N +872 C CA . PHE A 139 ? 0.41717 0.36852 0.39420 -0.03178 0.00978 -0.00479 139 PHE C CA +873 C C . PHE A 139 ? 0.47854 0.41397 0.43806 -0.03437 0.00761 -0.00551 139 PHE C C +874 O O . PHE A 139 ? 0.45606 0.38301 0.40752 -0.03341 0.00758 -0.00531 139 PHE C O +875 C CB . PHE A 139 ? 0.41769 0.36734 0.39904 -0.03285 0.01838 -0.00469 139 PHE C CB +876 C CG . PHE A 139 ? 0.43330 0.39632 0.42986 -0.02968 0.01997 -0.00382 139 PHE C CG +877 C CD1 . PHE A 139 ? 0.38398 0.35520 0.38705 -0.02529 0.01659 -0.00289 139 PHE C CD1 +878 C CD2 . PHE A 139 ? 0.44232 0.40844 0.44533 -0.03100 0.02460 -0.00393 139 PHE C CD2 +879 C CE1 . PHE A 139 ? 0.36695 0.34919 0.38259 -0.02261 0.01796 -0.00207 139 PHE C CE1 +880 C CE2 . PHE A 139 ? 0.49877 0.47512 0.51365 -0.02805 0.02562 -0.00307 139 PHE C CE2 +881 C CZ . PHE A 139 ? 0.43099 0.41540 0.45214 -0.02404 0.02237 -0.00212 139 PHE C CZ +882 N N . ILE A 140 ? 0.49660 0.42675 0.44881 -0.03781 0.00559 -0.00639 140 ILE C N +883 C CA . ILE A 140 ? 0.53592 0.44958 0.46977 -0.04037 0.00273 -0.00708 140 ILE C CA +884 C C . ILE A 140 ? 0.49496 0.41144 0.42627 -0.04019 -0.00593 -0.00800 140 ILE C C +885 O O . ILE A 140 ? 0.47941 0.41024 0.42324 -0.03946 -0.00796 -0.00849 140 ILE C O +886 C CB . ILE A 140 ? 0.65620 0.55588 0.58002 -0.04621 0.01074 -0.00781 140 ILE C CB +887 C CG1 . ILE A 140 ? 0.63823 0.54353 0.56917 -0.04916 0.01440 -0.00826 140 ILE C CG1 +888 C CG2 . ILE A 140 ? 0.71434 0.61009 0.63919 -0.04652 0.01870 -0.00788 140 ILE C CG2 +889 C CD1 . ILE A 140 ? 0.70427 0.59450 0.62278 -0.05498 0.02029 -0.00938 140 ILE C CD1 +890 N N . GLY A 141 ? 0.49807 0.40007 0.41232 -0.04114 -0.01107 -0.00857 141 GLY C N +891 C CA . GLY A 141 ? 0.53139 0.43504 0.44206 -0.04057 -0.02048 -0.00995 141 GLY C CA +892 C C . GLY A 141 ? 0.51737 0.43823 0.44156 -0.03457 -0.02828 -0.01065 141 GLY C C +893 O O . GLY A 141 ? 0.49474 0.42550 0.42506 -0.03450 -0.03402 -0.01252 141 GLY C O +894 N N . LEU A 142 ? 0.52403 0.44930 0.45367 -0.02981 -0.02821 -0.00956 142 LEU C N +895 C CA . LEU A 142 ? 0.50926 0.45054 0.45180 -0.02383 -0.03495 -0.01042 142 LEU C CA +896 C C . LEU A 142 ? 0.56834 0.50102 0.49862 -0.01937 -0.04545 -0.01141 142 LEU C C +897 O O . LEU A 142 ? 0.55351 0.46867 0.46744 -0.01898 -0.04554 -0.01023 142 LEU C O +898 C CB . LEU A 142 ? 0.47549 0.42488 0.42904 -0.02072 -0.02997 -0.00879 142 LEU C CB +899 C CG . LEU A 142 ? 0.42687 0.38264 0.39108 -0.02414 -0.01995 -0.00767 142 LEU C CG +900 C CD1 . LEU A 142 ? 0.52786 0.48642 0.49795 -0.02114 -0.01570 -0.00603 142 LEU C CD1 +901 C CD2 . LEU A 142 ? 0.48452 0.45696 0.46359 -0.02500 -0.02030 -0.00892 142 LEU C CD2 +902 N N . GLN A 143 ? 0.54149 0.48578 0.47900 -0.01618 -0.05430 -0.01395 143 GLN C N +903 C CA . GLN A 143 ? 0.58817 0.52492 0.51464 -0.01101 -0.06565 -0.01540 143 GLN C CA +904 C C . GLN A 143 ? 0.62992 0.58219 0.56972 -0.00323 -0.07227 -0.01699 143 GLN C C +905 O O . GLN A 143 ? 0.59732 0.54232 0.52778 0.00265 -0.08152 -0.01791 143 GLN C O +906 C CB . GLN A 143 ? 0.62433 0.55845 0.54459 -0.01352 -0.07242 -0.01794 143 GLN C CB +907 C CG . GLN A 143 ? 0.65650 0.57361 0.56196 -0.02131 -0.06578 -0.01648 143 GLN C CG +908 C CD . GLN A 143 ? 0.80726 0.72347 0.70839 -0.02479 -0.07123 -0.01895 143 GLN C CD +909 O OE1 . GLN A 143 ? 0.80876 0.74268 0.72559 -0.02639 -0.07165 -0.02116 143 GLN C OE1 +910 N NE2 . GLN A 143 ? 0.87877 0.77346 0.75754 -0.02645 -0.07531 -0.01876 143 GLN C NE2 +911 N N . ASN A 144 ? 0.54698 0.51909 0.50717 -0.00296 -0.06771 -0.01742 144 ASN C N +912 C CA . ASN A 144 ? 0.53279 0.52010 0.50675 0.00381 -0.07178 -0.01886 144 ASN C CA +913 C C . ASN A 144 ? 0.44763 0.45018 0.43903 0.00140 -0.06254 -0.01793 144 ASN C C +914 O O . ASN A 144 ? 0.43775 0.43847 0.42985 -0.00482 -0.05415 -0.01631 144 ASN C O +915 C CB . ASN A 144 ? 0.70237 0.70222 0.68402 0.00791 -0.08268 -0.02353 144 ASN C CB +916 C CG . ASN A 144 ? 0.69785 0.71032 0.69000 0.00203 -0.08116 -0.02623 144 ASN C CG +917 O OD1 . ASN A 144 ? 0.57886 0.60218 0.58325 -0.00246 -0.07268 -0.02573 144 ASN C OD1 +918 N ND2 . ASN A 144 ? 0.81072 0.82078 0.79700 0.00193 -0.08968 -0.02921 144 ASN C ND2 +919 N N . ARG A 145 ? 0.41404 0.43063 0.41860 0.00662 -0.06430 -0.01906 145 ARG C N +920 C CA . ARG A 145 ? 0.41939 0.44990 0.43961 0.00514 -0.05652 -0.01835 145 ARG C CA +921 C C . ARG A 145 ? 0.40235 0.42238 0.41692 0.00122 -0.04681 -0.01422 145 ARG C C +922 O O . ARG A 145 ? 0.38532 0.40981 0.40626 -0.00371 -0.03952 -0.01344 145 ARG C O +923 C CB . ARG A 145 ? 0.41947 0.46612 0.45348 0.00085 -0.05509 -0.02142 145 ARG C CB +924 C CG . ARG A 145 ? 0.42866 0.48920 0.47173 0.00488 -0.06443 -0.02654 145 ARG C CG +925 C CD . ARG A 145 ? 0.55532 0.63207 0.61202 -0.00050 -0.06218 -0.03018 145 ARG C CD +926 N NE . ARG A 145 ? 0.65616 0.74819 0.72845 -0.00072 -0.05650 -0.03101 145 ARG C NE +927 N N . PHE A 146 ? 0.38989 0.39538 0.39199 0.00347 -0.04677 -0.01189 146 PHE C N +928 C CA . PHE A 146 ? 0.38216 0.37861 0.37981 0.00001 -0.03787 -0.00879 146 PHE C CA +929 C C . PHE A 146 ? 0.37602 0.37120 0.37389 0.00446 -0.03711 -0.00722 146 PHE C C +930 O O . PHE A 146 ? 0.40109 0.39596 0.39639 0.01005 -0.04392 -0.00809 146 PHE C O +931 C CB . PHE A 146 ? 0.39993 0.37702 0.37978 -0.00426 -0.03617 -0.00782 146 PHE C CB +932 C CG . PHE A 146 ? 0.42578 0.38755 0.38874 -0.00103 -0.04287 -0.00788 146 PHE C CG +933 C CD1 . PHE A 146 ? 0.42786 0.37846 0.38181 0.00045 -0.04054 -0.00611 146 PHE C CD1 +934 C CD2 . PHE A 146 ? 0.46703 0.42461 0.42214 0.00034 -0.05164 -0.00989 146 PHE C CD2 +935 C CE1 . PHE A 146 ? 0.50886 0.44303 0.44493 0.00318 -0.04660 -0.00614 146 PHE C CE1 +936 C CE2 . PHE A 146 ? 0.51348 0.45457 0.45074 0.00371 -0.05848 -0.00989 146 PHE C CE2 +937 C CZ . PHE A 146 ? 0.56160 0.49034 0.48876 0.00504 -0.05570 -0.00790 146 PHE C CZ +938 N N . THR A 147 ? 0.36750 0.36256 0.36909 0.00212 -0.02899 -0.00517 147 THR C N +939 C CA . THR A 147 ? 0.38248 0.37680 0.38521 0.00509 -0.02673 -0.00361 147 THR C CA +940 C C . THR A 147 ? 0.34752 0.32470 0.33611 0.00224 -0.02249 -0.00220 147 THR C C +941 O O . THR A 147 ? 0.40260 0.37438 0.38839 -0.00289 -0.01682 -0.00193 147 THR C O +942 C CB . THR A 147 ? 0.38598 0.39321 0.40378 0.00426 -0.02074 -0.00280 147 THR C CB +943 O OG1 . THR A 147 ? 0.33648 0.35914 0.36679 0.00604 -0.02372 -0.00452 147 THR C OG1 +944 C CG2 . THR A 147 ? 0.35859 0.36466 0.37738 0.00668 -0.01805 -0.00121 147 THR C CG2 +945 N N . GLN A 148 ? 0.35566 0.32406 0.33528 0.00525 -0.02459 -0.00159 148 GLN C N +946 C CA . GLN A 148 ? 0.39602 0.34832 0.36224 0.00167 -0.01962 -0.00079 148 GLN C CA +947 C C . GLN A 148 ? 0.36711 0.31909 0.33435 0.00392 -0.01744 0.00018 148 GLN C C +948 O O . GLN A 148 ? 0.39768 0.35529 0.36848 0.00932 -0.02238 0.00030 148 GLN C O +949 C CB . GLN A 148 ? 0.42632 0.36011 0.37217 0.00096 -0.02424 -0.00137 148 GLN C CB +950 C CG . GLN A 148 ? 0.51295 0.44367 0.45212 0.00746 -0.03392 -0.00182 148 GLN C CG +951 C CD . GLN A 148 ? 0.61028 0.52076 0.52750 0.00674 -0.03899 -0.00236 148 GLN C CD +952 O OE1 . GLN A 148 ? 0.67489 0.56973 0.57837 0.00115 -0.03375 -0.00202 148 GLN C OE1 +953 N NE2 . GLN A 148 ? 0.62839 0.53873 0.54194 0.01242 -0.04928 -0.00354 148 GLN C NE2 +954 N N . PHE A 149 ? 0.41076 0.35723 0.37607 -0.00040 -0.00970 0.00048 149 PHE C N +955 C CA . PHE A 149 ? 0.39613 0.34030 0.36059 0.00031 -0.00673 0.00101 149 PHE C CA +956 C C . PHE A 149 ? 0.38187 0.31455 0.33813 -0.00593 0.00104 0.00014 149 PHE C C +957 O O . PHE A 149 ? 0.40498 0.33617 0.36172 -0.01024 0.00524 -0.00071 149 PHE C O +958 C CB . PHE A 149 ? 0.31086 0.27224 0.29371 0.00281 -0.00488 0.00173 149 PHE C CB +959 C CG . PHE A 149 ? 0.36950 0.34102 0.36515 0.00005 -0.00006 0.00158 149 PHE C CG +960 C CD1 . PHE A 149 ? 0.32665 0.30757 0.33009 0.00102 -0.00287 0.00150 149 PHE C CD1 +961 C CD2 . PHE A 149 ? 0.37315 0.34453 0.37277 -0.00344 0.00713 0.00114 149 PHE C CD2 +962 C CE1 . PHE A 149 ? 0.31059 0.29878 0.32380 -0.00157 0.00155 0.00142 149 PHE C CE1 +963 C CE2 . PHE A 149 ? 0.38716 0.36656 0.39755 -0.00518 0.01097 0.00091 149 PHE C CE2 +964 C CZ . PHE A 149 ? 0.35317 0.34005 0.36942 -0.00425 0.00818 0.00128 149 PHE C CZ +965 N N . ARG A 150 ? 0.38860 0.31309 0.33726 -0.00664 0.00326 -0.00002 150 ARG C N +966 C CA . ARG A 150 ? 0.37017 0.28607 0.31343 -0.01300 0.01156 -0.00165 150 ARG C CA +967 C C . ARG A 150 ? 0.35648 0.28707 0.31801 -0.01380 0.01746 -0.00223 150 ARG C C +968 O O . ARG A 150 ? 0.38476 0.32748 0.35811 -0.00960 0.01532 -0.00106 150 ARG C O +969 C CB . ARG A 150 ? 0.41276 0.31266 0.33902 -0.01443 0.01204 -0.00210 150 ARG C CB +970 C CG . ARG A 150 ? 0.54987 0.43198 0.45507 -0.01344 0.00584 -0.00165 150 ARG C CG +971 C CD . ARG A 150 ? 0.65559 0.52347 0.54748 -0.01979 0.00973 -0.00312 150 ARG C CD +972 N NE . ARG A 150 ? 0.77418 0.62537 0.64604 -0.01806 0.00231 -0.00252 150 ARG C NE +973 C CZ . ARG A 150 ? 0.89722 0.73220 0.75271 -0.02284 0.00357 -0.00348 150 ARG C CZ +974 N NH1 . ARG A 150 ? 0.92303 0.75676 0.78039 -0.02986 0.01271 -0.00529 150 ARG C NH1 +975 N NH2 . ARG A 150 ? 0.92528 0.74492 0.76223 -0.02036 -0.00451 -0.00287 150 ARG C NH2 +976 N N . LEU A 151 ? 0.39603 0.32494 0.35943 -0.01912 0.02480 -0.00433 151 LEU C N +977 C CA . LEU A 151 ? 0.35101 0.29322 0.33155 -0.01949 0.02994 -0.00543 151 LEU C CA +978 C C . LEU A 151 ? 0.39442 0.33916 0.37763 -0.01857 0.03091 -0.00571 151 LEU C C +979 O O . LEU A 151 ? 0.40943 0.36759 0.40744 -0.01564 0.03077 -0.00522 151 LEU C O +980 C CB . LEU A 151 ? 0.37849 0.31693 0.35918 -0.02525 0.03774 -0.00847 151 LEU C CB +981 C CG . LEU A 151 ? 0.46772 0.41880 0.46560 -0.02553 0.04307 -0.01052 151 LEU C CG +982 C CD1 . LEU A 151 ? 0.48024 0.44559 0.49298 -0.02044 0.03938 -0.00840 151 LEU C CD1 +983 C CD2 . LEU A 151 ? 0.44365 0.39004 0.44075 -0.03116 0.05091 -0.01429 151 LEU C CD2 +984 N N . SER A 152 ? 0.40897 0.33971 0.37653 -0.02109 0.03156 -0.00641 152 SER C N +985 C CA . SER A 152 ? 0.41691 0.34816 0.38464 -0.02068 0.03234 -0.00671 152 SER C CA +986 C C . SER A 152 ? 0.46325 0.40548 0.43992 -0.01378 0.02591 -0.00388 152 SER C C +987 O O . SER A 152 ? 0.42085 0.36948 0.40456 -0.01282 0.02696 -0.00406 152 SER C O +988 C CB . SER A 152 ? 0.44656 0.35801 0.39225 -0.02401 0.03277 -0.00739 152 SER C CB +989 O OG . SER A 152 ? 0.49634 0.39856 0.42923 -0.02023 0.02530 -0.00501 152 SER C OG +990 N N . GLU A 153 ? 0.37607 0.32097 0.35289 -0.00917 0.01940 -0.00162 153 GLU C N +991 C CA . GLU A 153 ? 0.35302 0.30811 0.33798 -0.00296 0.01386 0.00050 153 GLU C CA +992 C C . GLU A 153 ? 0.41922 0.39093 0.42317 -0.00151 0.01568 0.00079 153 GLU C C +993 O O . GLU A 153 ? 0.38692 0.36626 0.39778 0.00201 0.01365 0.00190 153 GLU C O +994 C CB . GLU A 153 ? 0.36422 0.31934 0.34590 0.00130 0.00672 0.00191 153 GLU C CB +995 C CG . GLU A 153 ? 0.38475 0.32265 0.34663 0.00131 0.00298 0.00178 153 GLU C CG +996 C CD . GLU A 153 ? 0.39039 0.33037 0.35114 0.00615 -0.00493 0.00252 153 GLU C CD +997 O OE1 . GLU A 153 ? 0.45848 0.38888 0.40872 0.00447 -0.00681 0.00199 153 GLU C OE1 +998 O OE2 . GLU A 153 ? 0.44878 0.40016 0.41933 0.01146 -0.00918 0.00328 153 GLU C OE2 +999 N N . THR A 154 ? 0.33897 0.31545 0.35048 -0.00388 0.01914 -0.00014 154 THR C N +1000 C CA . THR A 154 ? 0.39126 0.38160 0.41879 -0.00191 0.01984 0.00034 154 THR C CA +1001 C C . THR A 154 ? 0.36784 0.36181 0.40343 -0.00463 0.02563 -0.00186 154 THR C C +1002 O O . THR A 154 ? 0.36929 0.37345 0.41722 -0.00257 0.02582 -0.00157 154 THR C O +1003 C CB . THR A 154 ? 0.33012 0.32419 0.36124 -0.00152 0.01846 0.00097 154 THR C CB +1004 O OG1 . THR A 154 ? 0.44223 0.42831 0.46726 -0.00597 0.02231 -0.00076 154 THR C OG1 +1005 C CG2 . THR A 154 ? 0.35363 0.34721 0.37975 0.00163 0.01211 0.00247 154 THR C CG2 +1006 N N . LYS A 155 ? 0.38502 0.37082 0.41387 -0.00918 0.03029 -0.00440 155 LYS C N +1007 C CA . LYS A 155 ? 0.48366 0.47416 0.52175 -0.01197 0.03609 -0.00753 155 LYS C CA +1008 C C . LYS A 155 ? 0.44482 0.44434 0.49327 -0.01011 0.03617 -0.00815 155 LYS C C +1009 O O . LYS A 155 ? 0.45991 0.46638 0.51927 -0.01088 0.03954 -0.01081 155 LYS C O +1010 C CB . LYS A 155 ? 0.40373 0.38313 0.43180 -0.01823 0.04194 -0.01086 155 LYS C CB +1011 C CG . LYS A 155 ? 0.48571 0.45531 0.50138 -0.02052 0.04227 -0.01126 155 LYS C CG +1012 C CD . LYS A 155 ? 0.61356 0.56874 0.61511 -0.02716 0.04767 -0.01408 155 LYS C CD +1013 C CE . LYS A 155 ? 0.70607 0.66588 0.71667 -0.03192 0.05555 -0.01895 155 LYS C CE +1014 N NZ . LYS A 155 ? 0.73453 0.68077 0.73228 -0.03874 0.06163 -0.02196 155 LYS C NZ +1015 N N . GLU A 156 ? 0.37520 0.37490 0.42075 -0.00739 0.03225 -0.00599 156 GLU C N +1016 C CA . GLU A 156 ? 0.44111 0.44885 0.49561 -0.00558 0.03177 -0.00632 156 GLU C CA +1017 C C . GLU A 156 ? 0.46153 0.47868 0.52500 -0.00020 0.02719 -0.00347 156 GLU C C +1018 O O . GLU A 156 ? 0.39505 0.41891 0.46630 0.00158 0.02644 -0.00365 156 GLU C O +1019 C CB . GLU A 156 ? 0.48837 0.48926 0.53314 -0.00663 0.03120 -0.00618 156 GLU C CB +1020 C CG . GLU A 156 ? 0.56417 0.55364 0.59760 -0.01273 0.03618 -0.00916 156 GLU C CG +1021 C CD . GLU A 156 ? 0.68717 0.66754 0.70834 -0.01354 0.03513 -0.00860 156 GLU C CD +1022 O OE1 . GLU A 156 ? 0.70451 0.69085 0.73141 -0.01192 0.03401 -0.00840 156 GLU C OE1 +1023 O OE2 . GLU A 156 ? 0.73338 0.69963 0.73817 -0.01567 0.03517 -0.00832 156 GLU C OE2 +1024 N N . ILE A 157 ? 0.39067 0.40818 0.45284 0.00203 0.02424 -0.00113 157 ILE C N +1025 C CA . ILE A 157 ? 0.33398 0.35951 0.40357 0.00622 0.02072 0.00119 157 ILE C CA +1026 C C . ILE A 157 ? 0.34329 0.37547 0.42386 0.00678 0.02242 0.00004 157 ILE C C +1027 O O . ILE A 157 ? 0.38343 0.41467 0.46618 0.00468 0.02558 -0.00197 157 ILE C O +1028 C CB . ILE A 157 ? 0.35971 0.38459 0.42589 0.00756 0.01786 0.00308 157 ILE C CB +1029 C CG1 . ILE A 157 ? 0.32238 0.34074 0.37795 0.00811 0.01507 0.00385 157 ILE C CG1 +1030 C CG2 . ILE A 157 ? 0.35640 0.38916 0.42987 0.01081 0.01535 0.00491 157 ILE C CG2 +1031 C CD1 . ILE A 157 ? 0.34627 0.36488 0.39921 0.00943 0.01171 0.00488 157 ILE C CD1 +1032 N N . THR A 158 ? 0.35746 0.39559 0.44432 0.00988 0.02014 0.00117 158 THR C N +1033 C CA . THR A 158 ? 0.35324 0.39654 0.44940 0.01139 0.02053 0.00019 158 THR C CA +1034 C C . THR A 158 ? 0.36124 0.40657 0.45922 0.01394 0.01822 0.00252 158 THR C C +1035 O O . THR A 158 ? 0.38861 0.43564 0.49195 0.01517 0.01852 0.00179 158 THR C O +1036 C CB . THR A 158 ? 0.44065 0.48802 0.54199 0.01284 0.01946 -0.00070 158 THR C CB +1037 O OG1 . THR A 158 ? 0.43791 0.48634 0.53719 0.01550 0.01593 0.00222 158 THR C OG1 +1038 C CG2 . THR A 158 ? 0.39527 0.44033 0.49384 0.00961 0.02200 -0.00315 158 THR C CG2 +1039 N N . ASN A 159 ? 0.37042 0.41529 0.46386 0.01470 0.01604 0.00491 159 ASN C N +1040 C CA . ASN A 159 ? 0.40022 0.44698 0.49459 0.01623 0.01440 0.00678 159 ASN C CA +1041 C C . ASN A 159 ? 0.35574 0.40060 0.44679 0.01431 0.01515 0.00693 159 ASN C C +1042 O O . ASN A 159 ? 0.32127 0.36472 0.40761 0.01340 0.01438 0.00704 159 ASN C O +1043 C CB . ASN A 159 ? 0.39888 0.44775 0.49162 0.01808 0.01189 0.00852 159 ASN C CB +1044 C CG . ASN A 159 ? 0.47400 0.52464 0.56727 0.01895 0.01094 0.00998 159 ASN C CG +1045 O OD1 . ASN A 159 ? 0.44787 0.49819 0.54024 0.01754 0.01168 0.01002 159 ASN C OD1 +1046 N ND2 . ASN A 159 ? 0.50432 0.55621 0.59822 0.02080 0.00954 0.01101 159 ASN C ND2 +1047 N N . PRO A 160 ? 0.35120 0.39529 0.44374 0.01374 0.01625 0.00685 160 PRO C N +1048 C CA . PRO A 160 ? 0.35649 0.39853 0.44542 0.01132 0.01704 0.00674 160 PRO C CA +1049 C C . PRO A 160 ? 0.35903 0.40387 0.44584 0.01120 0.01492 0.00783 160 PRO C C +1050 O O . PRO A 160 ? 0.36021 0.40416 0.44371 0.00944 0.01450 0.00734 160 PRO C O +1051 C CB . PRO A 160 ? 0.33386 0.37388 0.42462 0.01101 0.01875 0.00639 160 PRO C CB +1052 C CG . PRO A 160 ? 0.40356 0.44506 0.49760 0.01388 0.01742 0.00723 160 PRO C CG +1053 C CD . PRO A 160 ? 0.39189 0.43613 0.48809 0.01552 0.01616 0.00706 160 PRO C CD +1054 N N . TYR A 161 ? 0.33241 0.38072 0.42111 0.01295 0.01356 0.00891 161 TYR C N +1055 C CA . TYR A 161 ? 0.33414 0.38649 0.42221 0.01281 0.01198 0.00909 161 TYR C CA +1056 C C . TYR A 161 ? 0.28475 0.33817 0.37089 0.01426 0.00973 0.00876 161 TYR C C +1057 O O . TYR A 161 ? 0.32279 0.37882 0.40796 0.01415 0.00794 0.00803 161 TYR C O +1058 C CB . TYR A 161 ? 0.36570 0.42050 0.45556 0.01376 0.01197 0.00997 161 TYR C CB +1059 C CG . TYR A 161 ? 0.42565 0.47675 0.51507 0.01273 0.01374 0.01042 161 TYR C CG +1060 C CD1 . TYR A 161 ? 0.42276 0.47225 0.51051 0.00987 0.01529 0.00986 161 TYR C CD1 +1061 C CD2 . TYR A 161 ? 0.44285 0.49120 0.53272 0.01478 0.01350 0.01128 161 TYR C CD2 +1062 C CE1 . TYR A 161 ? 0.49382 0.53806 0.57948 0.00914 0.01682 0.01028 161 TYR C CE1 +1063 C CE2 . TYR A 161 ? 0.50410 0.54743 0.59221 0.01456 0.01439 0.01163 161 TYR C CE2 +1064 C CZ . TYR A 161 ? 0.52821 0.56902 0.61379 0.01178 0.01618 0.01120 161 TYR C CZ +1065 O OH . TYR A 161 ? 0.53538 0.56945 0.61762 0.01178 0.01699 0.01156 161 TYR C OH +1066 N N . ALA A 162 ? 0.33178 0.38280 0.41696 0.01564 0.00959 0.00899 162 ALA C N +1067 C CA . ALA A 162 ? 0.37570 0.42484 0.45652 0.01672 0.00763 0.00865 162 ALA C CA +1068 C C . ALA A 162 ? 0.32209 0.36637 0.39772 0.01475 0.00758 0.00768 162 ALA C C +1069 O O . ALA A 162 ? 0.30644 0.34925 0.37749 0.01576 0.00480 0.00728 162 ALA C O +1070 C CB . ALA A 162 ? 0.31766 0.36414 0.39747 0.01766 0.00813 0.00884 162 ALA C CB +1071 N N . MET A 163 ? 0.32498 0.36609 0.40072 0.01218 0.01039 0.00713 163 MET C N +1072 C CA . MET A 163 ? 0.33403 0.36961 0.40396 0.00975 0.01076 0.00616 163 MET C CA +1073 C C . MET A 163 ? 0.31275 0.35131 0.38240 0.00943 0.00838 0.00600 163 MET C C +1074 O O . MET A 163 ? 0.32808 0.36340 0.39188 0.00932 0.00581 0.00536 163 MET C O +1075 C CB . MET A 163 ? 0.31032 0.34253 0.38133 0.00711 0.01480 0.00526 163 MET C CB +1076 C CG . MET A 163 ? 0.36205 0.39179 0.43387 0.00672 0.01745 0.00425 163 MET C CG +1077 S SD . MET A 163 ? 0.37226 0.40175 0.44966 0.00507 0.02185 0.00258 163 MET C SD +1078 C CE . MET A 163 ? 0.38187 0.40265 0.45147 0.00092 0.02529 0.00028 163 MET C CE +1079 N N . ARG A 164 ? 0.31889 0.36309 0.39422 0.00907 0.00912 0.00628 164 ARG C N +1080 C CA . ARG A 164 ? 0.34879 0.39747 0.42513 0.00820 0.00724 0.00550 164 ARG C CA +1081 C C . ARG A 164 ? 0.33542 0.38805 0.41147 0.01103 0.00302 0.00483 164 ARG C C +1082 O O . ARG A 164 ? 0.33428 0.38704 0.40765 0.01095 -0.00002 0.00355 164 ARG C O +1083 C CB . ARG A 164 ? 0.34404 0.39769 0.42571 0.00720 0.00915 0.00576 164 ARG C CB +1084 C CG . ARG A 164 ? 0.34825 0.39754 0.42952 0.00477 0.01261 0.00612 164 ARG C CG +1085 C CD . ARG A 164 ? 0.35333 0.39831 0.43045 0.00171 0.01323 0.00515 164 ARG C CD +1086 N NE . ARG A 164 ? 0.30735 0.35672 0.38437 0.00011 0.01097 0.00387 164 ARG C NE +1087 C CZ . ARG A 164 ? 0.33233 0.38463 0.41105 -0.00265 0.01220 0.00314 164 ARG C CZ +1088 N NH1 . ARG A 164 ? 0.30578 0.36332 0.38544 -0.00422 0.00992 0.00128 164 ARG C NH1 +1089 N NH2 . ARG A 164 ? 0.30417 0.35387 0.38328 -0.00385 0.01553 0.00398 164 ARG C NH2 +1090 N N . LEU A 165 ? 0.34929 0.40488 0.42790 0.01388 0.00247 0.00550 165 LEU C N +1091 C CA . LEU A 165 ? 0.32915 0.38847 0.40783 0.01725 -0.00145 0.00462 165 LEU C CA +1092 C C . LEU A 165 ? 0.26864 0.32036 0.33889 0.01865 -0.00457 0.00432 165 LEU C C +1093 O O . LEU A 165 ? 0.27910 0.33226 0.34767 0.02053 -0.00885 0.00284 165 LEU C O +1094 C CB . LEU A 165 ? 0.32615 0.38825 0.40781 0.01983 -0.00089 0.00553 165 LEU C CB +1095 C CG . LEU A 165 ? 0.35474 0.42072 0.43686 0.02387 -0.00462 0.00442 165 LEU C CG +1096 C CD1 . LEU A 165 ? 0.34922 0.42445 0.43717 0.02407 -0.00648 0.00190 165 LEU C CD1 +1097 C CD2 . LEU A 165 ? 0.38555 0.45301 0.46970 0.02584 -0.00337 0.00548 165 LEU C CD2 +1098 N N . TYR A 166 ? 0.31260 0.35574 0.37706 0.01764 -0.00254 0.00536 166 TYR C N +1099 C CA . TYR A 166 ? 0.28248 0.31575 0.33637 0.01812 -0.00479 0.00506 166 TYR C CA +1100 C C . TYR A 166 ? 0.29932 0.32931 0.34844 0.01653 -0.00704 0.00393 166 TYR C C +1101 O O . TYR A 166 ? 0.29088 0.31660 0.33311 0.01882 -0.01183 0.00312 166 TYR C O +1102 C CB . TYR A 166 ? 0.32180 0.34683 0.37090 0.01562 -0.00076 0.00566 166 TYR C CB +1103 C CG . TYR A 166 ? 0.34867 0.36206 0.38518 0.01590 -0.00250 0.00536 166 TYR C CG +1104 C CD1 . TYR A 166 ? 0.36755 0.37823 0.40023 0.01880 -0.00422 0.00579 166 TYR C CD1 +1105 C CD2 . TYR A 166 ? 0.32914 0.33265 0.35591 0.01309 -0.00237 0.00462 166 TYR C CD2 +1106 C CE1 . TYR A 166 ? 0.38909 0.38715 0.40826 0.01887 -0.00577 0.00552 166 TYR C CE1 +1107 C CE2 . TYR A 166 ? 0.32827 0.31865 0.34091 0.01304 -0.00397 0.00433 166 TYR C CE2 +1108 C CZ . TYR A 166 ? 0.38428 0.37177 0.39300 0.01593 -0.00562 0.00481 166 TYR C CZ +1109 O OH . TYR A 166 ? 0.37995 0.35259 0.37282 0.01578 -0.00715 0.00455 166 TYR C OH +1110 N N . GLU A 167 ? 0.28266 0.31386 0.33466 0.01285 -0.00403 0.00378 167 GLU C N +1111 C CA . GLU A 167 ? 0.30945 0.33712 0.35645 0.01087 -0.00604 0.00267 167 GLU C CA +1112 C C . GLU A 167 ? 0.29666 0.33287 0.34801 0.01327 -0.01125 0.00108 167 GLU C C +1113 O O . GLU A 167 ? 0.30892 0.34115 0.35387 0.01410 -0.01595 -0.00015 167 GLU C O +1114 C CB . GLU A 167 ? 0.24321 0.27043 0.29264 0.00643 -0.00129 0.00276 167 GLU C CB +1115 C CG . GLU A 167 ? 0.30264 0.32166 0.34808 0.00420 0.00356 0.00331 167 GLU C CG +1116 C CD . GLU A 167 ? 0.40195 0.42109 0.45096 0.00082 0.00826 0.00314 167 GLU C CD +1117 O OE1 . GLU A 167 ? 0.39428 0.41427 0.44295 -0.00114 0.00761 0.00258 167 GLU C OE1 +1118 O OE2 . GLU A 167 ? 0.37754 0.39594 0.42971 0.00030 0.01237 0.00331 167 GLU C OE2 +1119 N N . SER A 168 ? 0.28382 0.33165 0.34585 0.01430 -0.01055 0.00070 168 SER C N +1120 C CA . SER A 168 ? 0.30270 0.36047 0.37065 0.01638 -0.01491 -0.00170 168 SER C CA +1121 C C . SER A 168 ? 0.28488 0.34143 0.34927 0.02187 -0.02073 -0.00262 168 SER C C +1122 O O . SER A 168 ? 0.30897 0.36961 0.37429 0.02409 -0.02615 -0.00511 168 SER C O +1123 C CB . SER A 168 ? 0.32178 0.39111 0.40086 0.01578 -0.01192 -0.00221 168 SER C CB +1124 O OG . SER A 168 ? 0.33064 0.40072 0.41208 0.01086 -0.00745 -0.00186 168 SER C OG +1125 N N . LEU A 169 ? 0.31438 0.36497 0.37435 0.02427 -0.02001 -0.00089 169 LEU C N +1126 C CA . LEU A 169 ? 0.28293 0.32958 0.33704 0.02962 -0.02559 -0.00161 169 LEU C CA +1127 C C . LEU A 169 ? 0.26840 0.30194 0.30890 0.02966 -0.02954 -0.00178 169 LEU C C +1128 O O . LEU A 169 ? 0.30569 0.33824 0.34250 0.03388 -0.03638 -0.00364 169 LEU C O +1129 C CB . LEU A 169 ? 0.30088 0.34348 0.35271 0.03141 -0.02323 0.00030 169 LEU C CB +1130 C CG . LEU A 169 ? 0.35778 0.41209 0.42158 0.03166 -0.01988 0.00044 169 LEU C CG +1131 C CD1 . LEU A 169 ? 0.36685 0.41656 0.42819 0.03229 -0.01691 0.00254 169 LEU C CD1 +1132 C CD2 . LEU A 169 ? 0.38157 0.44711 0.45328 0.03584 -0.02384 -0.00235 169 LEU C CD2 +1133 N N . CYS A 170 ? 0.28400 0.30705 0.31664 0.02502 -0.02540 -0.00016 170 CYS C N +1134 C CA . CYS A 170 ? 0.30622 0.31525 0.32443 0.02392 -0.02823 -0.00038 170 CYS C CA +1135 C C . CYS A 170 ? 0.30919 0.32230 0.32869 0.02415 -0.03333 -0.00252 170 CYS C C +1136 O O . CYS A 170 ? 0.32083 0.32400 0.32867 0.02599 -0.03911 -0.00337 170 CYS C O +1137 C CB . CYS A 170 ? 0.32383 0.32371 0.33640 0.01802 -0.02148 0.00103 170 CYS C CB +1138 S SG . CYS A 170 ? 0.36373 0.35482 0.37035 0.01744 -0.01676 0.00261 170 CYS C SG +1139 N N . GLN A 171 ? 0.33579 0.36257 0.36841 0.02207 -0.03138 -0.00355 171 GLN C N +1140 C CA . GLN A 171 ? 0.29644 0.32887 0.33184 0.02149 -0.03577 -0.00608 171 GLN C CA +1141 C C . GLN A 171 ? 0.36839 0.40485 0.40420 0.02784 -0.04467 -0.00881 171 GLN C C +1142 O O . GLN A 171 ? 0.34858 0.38341 0.38038 0.02847 -0.05062 -0.01092 171 GLN C O +1143 C CB . GLN A 171 ? 0.31690 0.36371 0.36663 0.01801 -0.03135 -0.00693 171 GLN C CB +1144 C CG . GLN A 171 ? 0.32131 0.37623 0.37591 0.01655 -0.03510 -0.01009 171 GLN C CG +1145 C CD . GLN A 171 ? 0.27677 0.34370 0.34341 0.01217 -0.02975 -0.01090 171 GLN C CD +1146 O OE1 . GLN A 171 ? 0.31536 0.38032 0.38320 0.00929 -0.02309 -0.00851 171 GLN C OE1 +1147 N NE2 . GLN A 171 ? 0.29892 0.37799 0.37414 0.01156 -0.03277 -0.01463 171 GLN C NE2 +1148 N N . TYR A 172 ? 0.32211 0.36333 0.36231 0.03295 -0.04611 -0.00903 172 TYR C N +1149 C CA . TYR A 172 ? 0.28237 0.32838 0.32435 0.03990 -0.05451 -0.01207 172 TYR C CA +1150 C C . TYR A 172 ? 0.34385 0.37463 0.37116 0.04499 -0.05863 -0.01072 172 TYR C C +1151 O O . TYR A 172 ? 0.43587 0.46973 0.46445 0.05193 -0.06521 -0.01294 172 TYR C O +1152 C CB . TYR A 172 ? 0.31846 0.38310 0.37785 0.04220 -0.05324 -0.01434 172 TYR C CB +1153 C CG . TYR A 172 ? 0.32851 0.40780 0.40145 0.03705 -0.04947 -0.01634 172 TYR C CG +1154 C CD1 . TYR A 172 ? 0.32726 0.40810 0.40411 0.03116 -0.04088 -0.01390 172 TYR C CD1 +1155 C CD2 . TYR A 172 ? 0.38112 0.47222 0.46246 0.03809 -0.05466 -0.02096 172 TYR C CD2 +1156 C CE1 . TYR A 172 ? 0.33430 0.42628 0.42130 0.02620 -0.03727 -0.01568 172 TYR C CE1 +1157 C CE2 . TYR A 172 ? 0.36554 0.46926 0.45827 0.03252 -0.05067 -0.02309 172 TYR C CE2 +1158 C CZ . TYR A 172 ? 0.36732 0.47045 0.46188 0.02652 -0.04184 -0.02023 172 TYR C CZ +1159 O OH . TYR A 172 ? 0.35692 0.47050 0.46068 0.02082 -0.03779 -0.02232 172 TYR C OH +1160 N N . ARG A 173 ? 0.34062 0.35483 0.35386 0.04156 -0.05474 -0.00753 173 ARG C N +1161 C CA . ARG A 173 ? 0.35040 0.34822 0.34791 0.04507 -0.05728 -0.00614 173 ARG C CA +1162 C C . ARG A 173 ? 0.46960 0.45592 0.45335 0.04956 -0.06692 -0.00785 173 ARG C C +1163 O O . ARG A 173 ? 0.44095 0.42236 0.41896 0.04674 -0.06910 -0.00851 173 ARG C O +1164 C CB . ARG A 173 ? 0.35254 0.33667 0.33949 0.03889 -0.04967 -0.00306 173 ARG C CB +1165 C CG . ARG A 173 ? 0.48381 0.44745 0.45086 0.04035 -0.05127 -0.00181 173 ARG C CG +1166 C CD . ARG A 173 ? 0.49698 0.45485 0.46144 0.03460 -0.04209 0.00042 173 ARG C CD +1167 N NE . ARG A 173 ? 0.47347 0.42895 0.43746 0.02742 -0.03621 0.00087 173 ARG C NE +1168 C CZ . ARG A 173 ? 0.47558 0.42772 0.43928 0.02196 -0.02804 0.00200 173 ARG C CZ +1169 N NH1 . ARG A 173 ? 0.46247 0.41342 0.42618 0.02256 -0.02506 0.00286 173 ARG C NH1 +1170 N NH2 . ARG A 173 ? 0.43018 0.38037 0.39383 0.01604 -0.02299 0.00191 173 ARG C NH2 +1171 N N . LYS A 174 ? 0.42583 0.40714 0.40363 0.05686 -0.07306 -0.00866 174 LYS C N +1172 C CA . LYS A 174 ? 0.44319 0.41169 0.40628 0.06255 -0.08330 -0.01032 174 LYS C CA +1173 C C . LYS A 174 ? 0.51789 0.45952 0.45553 0.05961 -0.08216 -0.00758 174 LYS C C +1174 O O . LYS A 174 ? 0.50746 0.44264 0.44103 0.05435 -0.07368 -0.00491 174 LYS C O +1175 C CB . LYS A 174 ? 0.46241 0.43686 0.43018 0.07218 -0.09032 -0.01268 174 LYS C CB +1176 C CG . LYS A 174 ? 0.51850 0.51979 0.51143 0.07471 -0.09133 -0.01636 174 LYS C CG +1177 C CD . LYS A 174 ? 0.60318 0.61092 0.60111 0.08496 -0.09962 -0.01994 174 LYS C CD +1178 C CE . LYS A 174 ? 0.56742 0.60255 0.59081 0.08644 -0.10016 -0.02461 174 LYS C CE +1179 N NZ . LYS A 174 ? 0.48407 0.53366 0.52306 0.08181 -0.08998 -0.02350 174 LYS C NZ +1180 N N . PRO A 175 ? 0.58632 0.51155 0.50607 0.06264 -0.09057 -0.00852 175 PRO C N +1181 C CA . PRO A 175 ? 0.63126 0.52881 0.52452 0.05885 -0.08885 -0.00617 175 PRO C CA +1182 C C . PRO A 175 ? 0.67628 0.56184 0.55911 0.05982 -0.08538 -0.00425 175 PRO C C +1183 O O . PRO A 175 ? 0.70400 0.57121 0.57006 0.05360 -0.07936 -0.00224 175 PRO C O +1184 C CB . PRO A 175 ? 0.70614 0.58950 0.58287 0.06432 -0.10083 -0.00805 175 PRO C CB +1185 C CG . PRO A 175 ? 0.68735 0.59260 0.58393 0.06617 -0.10545 -0.01109 175 PRO C CG +1186 C CD . PRO A 175 ? 0.61775 0.54885 0.54055 0.06792 -0.10115 -0.01198 175 PRO C CD +1187 N N . ASP A 176 ? 0.59832 0.49359 0.49048 0.06693 -0.08847 -0.00511 176 ASP C N +1188 C CA . ASP A 176 ? 0.68457 0.56864 0.56696 0.06739 -0.08477 -0.00328 176 ASP C CA +1189 C C . ASP A 176 ? 0.60564 0.50257 0.50299 0.06114 -0.07346 -0.00154 176 ASP C C +1190 O O . ASP A 176 ? 0.53922 0.42976 0.43129 0.06104 -0.06983 -0.00023 176 ASP C O +1191 C CB . ASP A 176 ? 0.68689 0.57276 0.56996 0.07811 -0.09318 -0.00497 176 ASP C CB +1192 C CG . ASP A 176 ? 0.70400 0.61881 0.61528 0.08243 -0.09389 -0.00725 176 ASP C CG +1193 O OD1 . ASP A 176 ? 0.56454 0.49722 0.49410 0.07684 -0.08733 -0.00709 176 ASP C OD1 +1194 O OD2 . ASP A 176 ? 0.72011 0.63903 0.63457 0.09154 -0.10100 -0.00949 176 ASP C OD2 +1195 N N . GLY A 177 ? 0.51507 0.42907 0.43009 0.05603 -0.06813 -0.00161 177 GLY C N +1196 C CA . GLY A 177 ? 0.47526 0.40020 0.40341 0.05039 -0.05816 -0.00008 177 GLY C CA +1197 C C . GLY A 177 ? 0.38885 0.33562 0.33856 0.05411 -0.05747 -0.00076 177 GLY C C +1198 O O . GLY A 177 ? 0.45483 0.41048 0.41524 0.04992 -0.04984 0.00052 177 GLY C O +1199 N N . SER A 178 ? 0.40559 0.36079 0.36162 0.06184 -0.06517 -0.00304 178 SER C N +1200 C CA . SER A 178 ? 0.41908 0.39426 0.39464 0.06542 -0.06443 -0.00428 178 SER C CA +1201 C C . SER A 178 ? 0.43391 0.42883 0.42784 0.06461 -0.06515 -0.00664 178 SER C C +1202 O O . SER A 178 ? 0.45511 0.44819 0.44641 0.06217 -0.06734 -0.00740 178 SER C O +1203 C CB . SER A 178 ? 0.48785 0.46070 0.45978 0.07476 -0.07186 -0.00608 178 SER C CB +1204 O OG . SER A 178 ? 0.47805 0.45207 0.44900 0.08056 -0.08137 -0.00920 178 SER C OG +1205 N N . GLY A 179 ? 0.47390 0.48705 0.48563 0.06631 -0.06309 -0.00800 179 GLY C N +1206 C CA . GLY A 179 ? 0.44385 0.47578 0.47275 0.06531 -0.06346 -0.01084 179 GLY C CA +1207 C C . GLY A 179 ? 0.45988 0.50934 0.50593 0.06690 -0.06027 -0.01239 179 GLY C C +1208 O O . GLY A 179 ? 0.38293 0.43017 0.42809 0.06775 -0.05673 -0.01062 179 GLY C O +1209 N N . ILE A 180 ? 0.38188 0.44852 0.44306 0.06708 -0.06165 -0.01612 180 ILE C N +1210 C CA . ILE A 180 ? 0.35161 0.43613 0.42997 0.06690 -0.05760 -0.01832 180 ILE C CA +1211 C C . ILE A 180 ? 0.32475 0.42062 0.41369 0.06008 -0.05350 -0.01945 180 ILE C C +1212 O O . ILE A 180 ? 0.39390 0.49352 0.48471 0.05994 -0.05804 -0.02217 180 ILE C O +1213 C CB . ILE A 180 ? 0.45269 0.54814 0.53976 0.07491 -0.06404 -0.02345 180 ILE C CB +1214 C CG1 . ILE A 180 ? 0.67883 0.76040 0.75272 0.08255 -0.06971 -0.02262 180 ILE C CG1 +1215 C CG2 . ILE A 180 ? 0.45315 0.56573 0.55679 0.07380 -0.05840 -0.02578 180 ILE C CG2 +1216 C CD1 . ILE A 180 ? 0.76048 0.85151 0.84196 0.09164 -0.07741 -0.02811 180 ILE C CD1 +1217 N N . VAL A 181 ? 0.34105 0.44126 0.43576 0.05454 -0.04533 -0.01744 181 VAL C N +1218 C CA . VAL A 181 ? 0.34379 0.45133 0.44559 0.04748 -0.04062 -0.01781 181 VAL C CA +1219 C C . VAL A 181 ? 0.37048 0.49122 0.48499 0.04508 -0.03475 -0.01934 181 VAL C C +1220 O O . VAL A 181 ? 0.38289 0.50045 0.49607 0.04479 -0.03033 -0.01672 181 VAL C O +1221 C CB . VAL A 181 ? 0.34439 0.43929 0.43650 0.04185 -0.03602 -0.01318 181 VAL C CB +1222 C CG1 . VAL A 181 ? 0.37437 0.47572 0.47277 0.03505 -0.03166 -0.01377 181 VAL C CG1 +1223 C CG2 . VAL A 181 ? 0.38260 0.46253 0.46033 0.04343 -0.04073 -0.01169 181 VAL C CG2 +1224 N N . SER A 182 ? 0.39550 0.53015 0.52141 0.04262 -0.03435 -0.02366 182 SER C N +1225 C CA A SER A 182 ? 0.36779 0.51413 0.50461 0.03888 -0.02800 -0.02564 182 SER C CA +1226 C CA B SER A 182 ? 0.36824 0.51453 0.50502 0.03888 -0.02798 -0.02562 182 SER C CA +1227 C C . SER A 182 ? 0.34264 0.48790 0.47911 0.03066 -0.02228 -0.02413 182 SER C C +1228 O O . SER A 182 ? 0.40593 0.55316 0.54304 0.02789 -0.02422 -0.02580 182 SER C O +1229 C CB A SER A 182 ? 0.36574 0.52923 0.51621 0.04138 -0.03073 -0.03251 182 SER C CB +1230 C CB B SER A 182 ? 0.36872 0.53215 0.51916 0.04145 -0.03069 -0.03248 182 SER C CB +1231 O OG A SER A 182 ? 0.37352 0.54709 0.53325 0.03706 -0.02370 -0.03469 182 SER C OG +1232 O OG B SER A 182 ? 0.37007 0.53467 0.52150 0.04934 -0.03487 -0.03396 182 SER C OG +1233 N N . LEU A 183 ? 0.33664 0.47800 0.47134 0.02703 -0.01562 -0.02107 183 LEU C N +1234 C CA . LEU A 183 ? 0.34835 0.48682 0.48136 0.01983 -0.01007 -0.01940 183 LEU C CA +1235 C C . LEU A 183 ? 0.42507 0.57054 0.56425 0.01607 -0.00385 -0.02108 183 LEU C C +1236 O O . LEU A 183 ? 0.42705 0.57165 0.56618 0.01836 -0.00199 -0.02002 183 LEU C O +1237 C CB . LEU A 183 ? 0.37669 0.50040 0.49902 0.01900 -0.00819 -0.01371 183 LEU C CB +1238 C CG . LEU A 183 ? 0.36510 0.47885 0.47882 0.02153 -0.01276 -0.01162 183 LEU C CG +1239 C CD1 . LEU A 183 ? 0.35860 0.46022 0.46430 0.02001 -0.00943 -0.00699 183 LEU C CD1 +1240 C CD2 . LEU A 183 ? 0.38373 0.49921 0.49750 0.01878 -0.01517 -0.01373 183 LEU C CD2 +1241 N N . LYS A 184 ? 0.39544 0.54647 0.53854 0.00982 -0.00036 -0.02367 184 LYS C N +1242 C CA . LYS A 184 ? 0.37781 0.53289 0.52419 0.00499 0.00635 -0.02524 184 LYS C CA +1243 C C . LYS A 184 ? 0.41330 0.55493 0.54997 0.00254 0.01080 -0.01987 184 LYS C C +1244 O O . LYS A 184 ? 0.43431 0.56594 0.56372 0.00170 0.01024 -0.01620 184 LYS C O +1245 C CB . LYS A 184 ? 0.38663 0.55046 0.53876 -0.00175 0.00914 -0.02990 184 LYS C CB +1246 C CG . LYS A 184 ? 0.48213 0.66137 0.64575 0.00032 0.00463 -0.03626 184 LYS C CG +1247 C CD . LYS A 184 ? 0.58802 0.77716 0.75829 -0.00758 0.00876 -0.04161 184 LYS C CD +1248 C CE . LYS A 184 ? 0.68386 0.88936 0.86659 -0.00542 0.00330 -0.04851 184 LYS C CE +1249 N NZ . LYS A 184 ? 0.76292 0.98100 0.95456 -0.01348 0.00822 -0.05507 184 LYS C NZ +1250 N N . ILE A 185 ? 0.36840 0.50974 0.50493 0.00145 0.01520 -0.01978 185 ILE C N +1251 C CA . ILE A 185 ? 0.38286 0.51124 0.51003 0.00021 0.01832 -0.01488 185 ILE C CA +1252 C C . ILE A 185 ? 0.34326 0.46515 0.46501 -0.00623 0.02212 -0.01402 185 ILE C C +1253 O O . ILE A 185 ? 0.40410 0.51456 0.51811 -0.00611 0.02217 -0.00983 185 ILE C O +1254 C CB . ILE A 185 ? 0.45622 0.58485 0.58329 0.00063 0.02167 -0.01514 185 ILE C CB +1255 C CG1 . ILE A 185 ? 0.52660 0.65836 0.65667 0.00776 0.01740 -0.01493 185 ILE C CG1 +1256 C CG2 . ILE A 185 ? 0.50034 0.61549 0.61733 -0.00134 0.02475 -0.01071 185 ILE C CG2 +1257 C CD1 . ILE A 185 ? 0.60684 0.73657 0.73514 0.00890 0.02009 -0.01431 185 ILE C CD1 +1258 N N . ASP A 186 ? 0.40742 0.53642 0.53315 -0.01195 0.02540 -0.01831 186 ASP C N +1259 C CA A ASP A 186 ? 0.44281 0.56430 0.56198 -0.01825 0.02897 -0.01756 186 ASP C CA +1260 C CA B ASP A 186 ? 0.44308 0.56500 0.56254 -0.01836 0.02898 -0.01775 186 ASP C CA +1261 C C . ASP A 186 ? 0.46877 0.58664 0.58589 -0.01733 0.02524 -0.01584 186 ASP C C +1262 O O . ASP A 186 ? 0.41292 0.51995 0.52201 -0.02001 0.02709 -0.01312 186 ASP C O +1263 C CB A ASP A 186 ? 0.45482 0.58451 0.57816 -0.02556 0.03388 -0.02304 186 ASP C CB +1264 C CB B ASP A 186 ? 0.45638 0.58779 0.58107 -0.02528 0.03331 -0.02351 186 ASP C CB +1265 C CG A ASP A 186 ? 0.47164 0.61834 0.60778 -0.02485 0.03087 -0.02878 186 ASP C CG +1266 C CG B ASP A 186 ? 0.48999 0.62077 0.61294 -0.02880 0.03928 -0.02511 186 ASP C CG +1267 O OD1 A ASP A 186 ? 0.50804 0.65797 0.64768 -0.01931 0.02452 -0.02816 186 ASP C OD1 +1268 O OD1 B ASP A 186 ? 0.50832 0.62542 0.62060 -0.02940 0.04173 -0.02104 186 ASP C OD1 +1269 O OD2 A ASP A 186 ? 0.54986 0.70648 0.69228 -0.03011 0.03490 -0.03433 186 ASP C OD2 +1270 O OD2 B ASP A 186 ? 0.52551 0.66930 0.65760 -0.03097 0.04145 -0.03076 186 ASP C OD2 +1271 N N . TRP A 187 ? 0.39103 0.51666 0.51432 -0.01338 0.01991 -0.01742 187 TRP C N +1272 C CA . TRP A 187 ? 0.35311 0.47412 0.47320 -0.01232 0.01620 -0.01577 187 TRP C CA +1273 C C . TRP A 187 ? 0.40926 0.51798 0.52181 -0.00848 0.01511 -0.01047 187 TRP C C +1274 O O . TRP A 187 ? 0.37739 0.47727 0.48388 -0.01014 0.01578 -0.00821 187 TRP C O +1275 C CB . TRP A 187 ? 0.30737 0.43853 0.43453 -0.00862 0.01027 -0.01900 187 TRP C CB +1276 C CG . TRP A 187 ? 0.35274 0.47910 0.47582 -0.00793 0.00612 -0.01797 187 TRP C CG +1277 C CD1 . TRP A 187 ? 0.32064 0.45035 0.44485 -0.01193 0.00513 -0.02071 187 TRP C CD1 +1278 C CD2 . TRP A 187 ? 0.39916 0.51609 0.51575 -0.00340 0.00267 -0.01427 187 TRP C CD2 +1279 N NE1 . TRP A 187 ? 0.33385 0.45598 0.45196 -0.01001 0.00118 -0.01868 187 TRP C NE1 +1280 C CE2 . TRP A 187 ? 0.35143 0.46559 0.46473 -0.00494 -0.00013 -0.01485 187 TRP C CE2 +1281 C CE3 . TRP A 187 ? 0.31189 0.42217 0.42471 0.00129 0.00196 -0.01080 187 TRP C CE3 +1282 C CZ2 . TRP A 187 ? 0.35859 0.46287 0.46436 -0.00216 -0.00312 -0.01211 187 TRP C CZ2 +1283 C CZ3 . TRP A 187 ? 0.33997 0.44123 0.44603 0.00383 -0.00090 -0.00830 187 TRP C CZ3 +1284 C CH2 . TRP A 187 ? 0.34622 0.44430 0.44857 0.00203 -0.00323 -0.00900 187 TRP C CH2 +1285 N N . ILE A 188 ? 0.31739 0.42569 0.43053 -0.00349 0.01364 -0.00883 188 ILE C N +1286 C CA . ILE A 188 ? 0.32067 0.41857 0.42773 -0.00032 0.01297 -0.00448 188 ILE C CA +1287 C C . ILE A 188 ? 0.34019 0.42893 0.44141 -0.00339 0.01712 -0.00211 188 ILE C C +1288 O O . ILE A 188 ? 0.36303 0.44336 0.45951 -0.00310 0.01710 0.00030 188 ILE C O +1289 C CB . ILE A 188 ? 0.33796 0.43744 0.44659 0.00476 0.01118 -0.00361 188 ILE C CB +1290 C CG1 . ILE A 188 ? 0.32208 0.42783 0.43441 0.00881 0.00623 -0.00562 188 ILE C CG1 +1291 C CG2 . ILE A 188 ? 0.34562 0.43508 0.44861 0.00703 0.01134 0.00038 188 ILE C CG2 +1292 C CD1 . ILE A 188 ? 0.34758 0.45461 0.46093 0.01375 0.00462 -0.00513 188 ILE C CD1 +1293 N N . ILE A 189 ? 0.38449 0.47406 0.48540 -0.00632 0.02076 -0.00305 189 ILE C N +1294 C CA . ILE A 189 ? 0.41105 0.48997 0.50449 -0.00883 0.02414 -0.00082 189 ILE C CA +1295 C C . ILE A 189 ? 0.37812 0.45176 0.46759 -0.01258 0.02540 -0.00084 189 ILE C C +1296 O O . ILE A 189 ? 0.43007 0.49356 0.51367 -0.01190 0.02581 0.00175 189 ILE C O +1297 C CB . ILE A 189 ? 0.42397 0.50339 0.51585 -0.01221 0.02815 -0.00227 189 ILE C CB +1298 C CG1 . ILE A 189 ? 0.48491 0.56634 0.57862 -0.00806 0.02707 -0.00144 189 ILE C CG1 +1299 C CG2 . ILE A 189 ? 0.43435 0.50090 0.51625 -0.01553 0.03143 -0.00041 189 ILE C CG2 +1300 C CD1 . ILE A 189 ? 0.50121 0.58270 0.59283 -0.01140 0.03131 -0.00308 189 ILE C CD1 +1301 N N . GLU A 190 ? 0.41466 0.49532 0.50760 -0.01635 0.02577 -0.00405 190 GLU C N +1302 C CA . GLU A 190 ? 0.45684 0.53221 0.54528 -0.02073 0.02741 -0.00437 190 GLU C CA +1303 C C . GLU A 190 ? 0.47825 0.54977 0.56553 -0.01796 0.02433 -0.00265 190 GLU C C +1304 O O . GLU A 190 ? 0.39288 0.45469 0.47404 -0.01903 0.02575 -0.00093 190 GLU C O +1305 C CB . GLU A 190 ? 0.45471 0.53957 0.54763 -0.02612 0.02872 -0.00885 190 GLU C CB +1306 C CG . GLU A 190 ? 0.46837 0.54916 0.55737 -0.03049 0.02949 -0.00954 190 GLU C CG +1307 C CD . GLU A 190 ? 0.52959 0.62113 0.62406 -0.03598 0.03035 -0.01453 190 GLU C CD +1308 O OE1 . GLU A 190 ? 0.54429 0.63427 0.63566 -0.04227 0.03526 -0.01647 190 GLU C OE1 +1309 O OE2 . GLU A 190 ? 0.49346 0.59463 0.59490 -0.03413 0.02601 -0.01679 190 GLU C OE2 +1310 N N . ARG A 191 ? 0.35233 0.43052 0.44461 -0.01452 0.02023 -0.00338 191 ARG C N +1311 C CA . ARG A 191 ? 0.33727 0.41087 0.42696 -0.01306 0.01786 -0.00228 191 ARG C CA +1312 C C . ARG A 191 ? 0.36520 0.43090 0.45185 -0.00899 0.01765 0.00094 191 ARG C C +1313 O O . ARG A 191 ? 0.35321 0.41134 0.43572 -0.00935 0.01843 0.00209 191 ARG C O +1314 C CB . ARG A 191 ? 0.27582 0.35721 0.36970 -0.01110 0.01322 -0.00438 191 ARG C CB +1315 C CG . ARG A 191 ? 0.33150 0.42313 0.43057 -0.01461 0.01253 -0.00853 191 ARG C CG +1316 C CD . ARG A 191 ? 0.31732 0.40552 0.41273 -0.02080 0.01530 -0.00959 191 ARG C CD +1317 N NE . ARG A 191 ? 0.34016 0.43956 0.44166 -0.02460 0.01481 -0.01420 191 ARG C NE +1318 C CZ . ARG A 191 ? 0.34949 0.45514 0.45410 -0.02446 0.01027 -0.01696 191 ARG C CZ +1319 N NH1 . ARG A 191 ? 0.30570 0.40559 0.40601 -0.02100 0.00613 -0.01519 191 ARG C NH1 +1320 N NH2 . ARG A 191 ? 0.36907 0.48638 0.48070 -0.02803 0.00987 -0.02184 191 ARG C NH2 +1321 N N . TYR A 192 ? 0.35555 0.42316 0.44450 -0.00524 0.01674 0.00202 192 TYR C N +1322 C CA . TYR A 192 ? 0.32708 0.38810 0.41393 -0.00190 0.01669 0.00450 192 TYR C CA +1323 C C . TYR A 192 ? 0.38188 0.43600 0.46544 -0.00261 0.01949 0.00596 192 TYR C C +1324 O O . TYR A 192 ? 0.38109 0.43018 0.46374 0.00021 0.01932 0.00753 192 TYR C O +1325 C CB . TYR A 192 ? 0.29046 0.35517 0.38012 0.00229 0.01440 0.00509 192 TYR C CB +1326 C CG . TYR A 192 ? 0.35807 0.42762 0.44940 0.00417 0.01087 0.00380 192 TYR C CG +1327 C CD1 . TYR A 192 ? 0.33059 0.40075 0.42075 0.00237 0.00935 0.00229 192 TYR C CD1 +1328 C CD2 . TYR A 192 ? 0.36093 0.43330 0.45390 0.00795 0.00870 0.00407 192 TYR C CD2 +1329 C CE1 . TYR A 192 ? 0.31104 0.38417 0.40132 0.00470 0.00521 0.00103 192 TYR C CE1 +1330 C CE2 . TYR A 192 ? 0.32747 0.40262 0.42052 0.01026 0.00501 0.00286 192 TYR C CE2 +1331 C CZ . TYR A 192 ? 0.34557 0.42087 0.43709 0.00887 0.00299 0.00134 192 TYR C CZ +1332 O OH . TYR A 192 ? 0.32451 0.40111 0.41475 0.01183 -0.00156 0.00011 192 TYR C OH +1333 N N . GLN A 193 ? 0.37190 0.42532 0.45329 -0.00637 0.02193 0.00514 193 GLN C N +1334 C CA . GLN A 193 ? 0.43817 0.48259 0.51384 -0.00729 0.02433 0.00643 193 GLN C CA +1335 C C . GLN A 193 ? 0.47681 0.51851 0.55229 -0.00309 0.02320 0.00830 193 GLN C C +1336 O O . GLN A 193 ? 0.48152 0.51607 0.55457 -0.00052 0.02275 0.00972 193 GLN C O +1337 C CB . GLN A 193 ? 0.48665 0.52304 0.55829 -0.00801 0.02531 0.00691 193 GLN C CB +1338 C CG . GLN A 193 ? 0.48207 0.51974 0.55221 -0.01307 0.02678 0.00505 193 GLN C CG +1339 C CD . GLN A 193 ? 0.69266 0.72051 0.75682 -0.01465 0.02869 0.00543 193 GLN C CD +1340 O OE1 . GLN A 193 ? 0.70143 0.72374 0.76492 -0.01122 0.02826 0.00659 193 GLN C OE1 +1341 N NE2 . GLN A 193 ? 0.75265 0.77854 0.81268 -0.02000 0.03100 0.00405 193 GLN C NE2 +1342 N N . LEU A 194 ? 0.44293 0.49081 0.52137 -0.00227 0.02254 0.00794 194 LEU C N +1343 C CA . LEU A 194 ? 0.46998 0.51555 0.54782 0.00130 0.02135 0.00956 194 LEU C CA +1344 C C . LEU A 194 ? 0.53676 0.57236 0.60694 0.00024 0.02298 0.01066 194 LEU C C +1345 O O . LEU A 194 ? 0.57182 0.60469 0.63736 -0.00423 0.02587 0.00969 194 LEU C O +1346 C CB . LEU A 194 ? 0.46844 0.52206 0.55017 0.00197 0.02080 0.00867 194 LEU C CB +1347 C CG . LEU A 194 ? 0.39081 0.45302 0.47862 0.00369 0.01849 0.00747 194 LEU C CG +1348 C CD1 . LEU A 194 ? 0.46514 0.53432 0.55636 0.00514 0.01787 0.00645 194 LEU C CD1 +1349 C CD2 . LEU A 194 ? 0.41148 0.47085 0.49979 0.00710 0.01624 0.00888 194 LEU C CD2 +1350 N N . PRO A 195 ? 0.54169 0.57113 0.60974 0.00411 0.02103 0.01240 195 PRO C N +1351 C CA . PRO A 195 ? 0.53091 0.54898 0.58999 0.00387 0.02158 0.01352 195 PRO C CA +1352 C C . PRO A 195 ? 0.56365 0.58085 0.61811 0.00104 0.02359 0.01327 195 PRO C C +1353 O O . PRO A 195 ? 0.56598 0.59220 0.62571 0.00070 0.02391 0.01235 195 PRO C O +1354 C CB . PRO A 195 ? 0.52890 0.54352 0.58912 0.00951 0.01793 0.01486 195 PRO C CB +1355 C CG . PRO A 195 ? 0.56563 0.58889 0.63508 0.01165 0.01658 0.01419 195 PRO C CG +1356 C CD . PRO A 195 ? 0.47001 0.50232 0.54336 0.00876 0.01806 0.01308 195 PRO C CD +1357 N N . GLN A 196 ? 0.55704 0.56215 0.60061 -0.00104 0.02513 0.01389 196 GLN C N +1358 C CA A GLN A 196 ? 0.57032 0.57223 0.60732 -0.00466 0.02793 0.01340 196 GLN C CA +1359 C CA B GLN A 196 ? 0.57237 0.57428 0.60938 -0.00466 0.02793 0.01340 196 GLN C CA +1360 C C . GLN A 196 ? 0.56536 0.57054 0.60487 -0.00126 0.02580 0.01425 196 GLN C C +1361 O O . GLN A 196 ? 0.70064 0.70963 0.73999 -0.00402 0.02841 0.01302 196 GLN C O +1362 C CB A GLN A 196 ? 0.61363 0.59833 0.63566 -0.00674 0.02923 0.01437 196 GLN C CB +1363 C CB B GLN A 196 ? 0.60567 0.59038 0.62770 -0.00682 0.02928 0.01434 196 GLN C CB +1364 C CG A GLN A 196 ? 0.55636 0.53658 0.57286 -0.01263 0.03329 0.01292 196 GLN C CG +1365 C CG B GLN A 196 ? 0.58043 0.55519 0.59256 -0.00624 0.02880 0.01558 196 GLN C CG +1366 C CD A GLN A 196 ? 0.49932 0.48132 0.51221 -0.02010 0.03890 0.01045 196 GLN C CD +1367 C CD B GLN A 196 ? 0.64536 0.61137 0.65405 0.00056 0.02308 0.01796 196 GLN C CD +1368 O OE1 A GLN A 196 ? 0.57226 0.56397 0.59131 -0.02072 0.03993 0.00918 196 GLN C OE1 +1369 O OE1 B GLN A 196 ? 0.74455 0.70719 0.75418 0.00389 0.02045 0.01850 196 GLN C OE1 +1370 N NE2 A GLN A 196 ? 0.43148 0.40392 0.43421 -0.02605 0.04288 0.00939 196 GLN C NE2 +1371 N NE2 B GLN A 196 ? 0.66851 0.63116 0.67357 0.00269 0.02107 0.01902 196 GLN C NE2 +1372 N N . SER A 197 ? 0.57925 0.58338 0.62140 0.00447 0.02132 0.01593 197 SER C N +1373 C CA . SER A 197 ? 0.66313 0.66975 0.70719 0.00765 0.01902 0.01676 197 SER C CA +1374 C C . SER A 197 ? 0.76133 0.78197 0.81584 0.00798 0.01940 0.01552 197 SER C C +1375 O O . SER A 197 ? 0.76732 0.79033 0.82335 0.01036 0.01784 0.01605 197 SER C O +1376 C CB . SER A 197 ? 0.69439 0.69678 0.73919 0.01332 0.01406 0.01826 197 SER C CB +1377 O OG . SER A 197 ? 0.72106 0.72995 0.77459 0.01533 0.01282 0.01765 197 SER C OG +1378 N N . TYR A 198 ? 0.79047 0.81947 0.85123 0.00583 0.02109 0.01383 198 TYR C N +1379 C CA . TYR A 198 ? 0.69729 0.73839 0.76698 0.00675 0.02067 0.01247 198 TYR C CA +1380 C C . TYR A 198 ? 0.73488 0.78300 0.80670 0.00282 0.02406 0.00982 198 TYR C C +1381 O O . TYR A 198 ? 0.72823 0.78613 0.80711 0.00422 0.02328 0.00835 198 TYR C O +1382 C CB . TYR A 198 ? 0.64011 0.68590 0.71570 0.00786 0.01913 0.01210 198 TYR C CB +1383 C CG . TYR A 198 ? 0.61391 0.65805 0.69168 0.01199 0.01598 0.01348 198 TYR C CG +1384 C CD1 . TYR A 198 ? 0.67679 0.71281 0.75075 0.01402 0.01453 0.01490 198 TYR C CD1 +1385 C CD2 . TYR A 198 ? 0.57904 0.62945 0.66245 0.01366 0.01448 0.01291 198 TYR C CD2 +1386 C CE1 . TYR A 198 ? 0.63667 0.67295 0.71434 0.01742 0.01202 0.01524 198 TYR C CE1 +1387 C CE2 . TYR A 198 ? 0.60157 0.65058 0.68688 0.01640 0.01252 0.01354 198 TYR C CE2 +1388 C CZ . TYR A 198 ? 0.60556 0.64852 0.68897 0.01813 0.01150 0.01445 198 TYR C CZ +1389 O OH . TYR A 198 ? 0.68452 0.72777 0.77142 0.02052 0.00990 0.01421 198 TYR C OH +1390 N N . GLN A 199 ? 0.77673 0.82021 0.84275 -0.00210 0.02781 0.00875 199 GLN C N +1391 C CA . GLN A 199 ? 0.80050 0.85288 0.87101 -0.00658 0.03119 0.00522 199 GLN C CA +1392 C C . GLN A 199 ? 0.85872 0.91551 0.93003 -0.00832 0.03413 0.00303 199 GLN C C +1393 O O . GLN A 199 ? 0.89556 0.96422 0.97497 -0.00988 0.03559 -0.00053 199 GLN C O +1394 C CB . GLN A 199 ? 0.77508 0.82117 0.83944 -0.01216 0.03452 0.00435 199 GLN C CB +1395 C CG . GLN A 199 ? 0.72721 0.76847 0.79048 -0.01058 0.03213 0.00617 199 GLN C CG +1396 C CD . GLN A 199 ? 0.66963 0.70321 0.72545 -0.01606 0.03550 0.00539 199 GLN C CD +1397 O OE1 . GLN A 199 ? 0.78700 0.81933 0.83859 -0.02166 0.03987 0.00325 199 GLN C OE1 +1398 N NE2 . GLN A 199 ? 0.63558 0.66362 0.68938 -0.01485 0.03392 0.00681 199 GLN C NE2 +1399 N N . ARG A 200 ? 0.85021 0.89792 0.91348 -0.00800 0.03493 0.00470 200 ARG C N +1400 C CA . ARG A 200 ? 0.84060 0.89188 0.90415 -0.00972 0.03816 0.00249 200 ARG C CA +1401 C C . ARG A 200 ? 0.75563 0.81547 0.82714 -0.00406 0.03480 0.00267 200 ARG C C +1402 O O . ARG A 200 ? 0.70799 0.76473 0.77927 0.00083 0.03035 0.00571 200 ARG C O +1403 C CB . ARG A 200 ? 0.94278 0.97915 0.99259 -0.01201 0.04041 0.00417 200 ARG C CB +1404 C CG . ARG A 200 ? 0.99693 1.02208 1.03622 -0.01771 0.04378 0.00403 200 ARG C CG +1405 C CD . ARG A 200 ? 1.03453 1.04631 1.05967 -0.02213 0.04799 0.00393 200 ARG C CD +1406 N NE . ARG A 200 ? 1.05078 1.05379 1.06949 -0.01746 0.04433 0.00718 200 ARG C NE +1407 C CZ . ARG A 200 ? 1.08534 1.07621 1.09630 -0.01354 0.03948 0.01091 200 ARG C CZ +1408 N NH1 . ARG A 200 ? 1.11280 1.09709 1.11885 -0.00952 0.03596 0.01327 200 ARG C NH1 +1409 N NH2 . ARG A 200 ? 1.08034 1.06590 1.08875 -0.01349 0.03801 0.01195 200 ARG C NH2 +1410 N N . MET A 201 ? 0.72318 0.79377 0.80169 -0.00487 0.03713 -0.00102 201 MET C N +1411 C CA . MET A 201 ? 0.71313 0.79366 0.80064 0.00061 0.03361 -0.00170 201 MET C CA +1412 C C . MET A 201 ? 0.77957 0.85408 0.86318 0.00550 0.03042 0.00164 201 MET C C +1413 O O . MET A 201 ? 0.81883 0.89743 0.90719 0.01027 0.02626 0.00251 201 MET C O +1414 C CB . MET A 201 ? 0.74268 0.83537 0.83820 -0.00079 0.03681 -0.00685 201 MET C CB +1415 C CG . MET A 201 ? 0.86693 0.97040 0.97212 0.00511 0.03258 -0.00830 201 MET C CG +1416 S SD . MET A 201 ? 0.92103 1.03129 1.03300 0.00629 0.02840 -0.00900 201 MET C SD +1417 C CE . MET A 201 ? 0.93049 1.04702 1.04580 -0.00150 0.03382 -0.01370 201 MET C CE +1418 N N . PRO A 202 ? 0.79346 0.85794 0.86800 0.00445 0.03198 0.00339 202 PRO C N +1419 C CA . PRO A 202 ? 0.74949 0.80786 0.82036 0.00903 0.02800 0.00678 202 PRO C CA +1420 C C . PRO A 202 ? 0.65076 0.70578 0.72187 0.01162 0.02363 0.00959 202 PRO C C +1421 O O . PRO A 202 ? 0.62891 0.68664 0.70369 0.01571 0.02007 0.01064 202 PRO C O +1422 C CB . PRO A 202 ? 0.77394 0.82040 0.83339 0.00649 0.03033 0.00803 202 PRO C CB +1423 C CG . PRO A 202 ? 0.83799 0.88727 0.89695 0.00110 0.03645 0.00438 202 PRO C CG +1424 C CD . PRO A 202 ? 0.82697 0.88487 0.89356 -0.00102 0.03735 0.00208 202 PRO C CD +1425 N N . ASP A 203 ? 0.62928 0.67810 0.69621 0.00909 0.02419 0.01049 203 ASP C N +1426 C CA . ASP A 203 ? 0.64974 0.69547 0.71733 0.01144 0.02058 0.01258 203 ASP C CA +1427 C C . ASP A 203 ? 0.60762 0.66271 0.68395 0.01274 0.01920 0.01142 203 ASP C C +1428 O O . ASP A 203 ? 0.68542 0.74080 0.76420 0.01591 0.01601 0.01267 203 ASP C O +1429 C CB . ASP A 203 ? 0.74375 0.78005 0.80421 0.00860 0.02174 0.01341 203 ASP C CB +1430 C CG . ASP A 203 ? 0.83479 0.85870 0.88432 0.00829 0.02163 0.01510 203 ASP C CG +1431 O OD1 . ASP A 203 ? 0.87829 0.89952 0.92675 0.01195 0.01826 0.01674 203 ASP C OD1 +1432 O OD2 . ASP A 203 ? 0.86830 0.88444 0.90947 0.00414 0.02485 0.01464 203 ASP C OD2 +1433 N N . PHE A 204 ? 0.58541 0.64783 0.66605 0.01005 0.02156 0.00872 204 PHE C N +1434 C CA . PHE A 204 ? 0.57197 0.64253 0.65979 0.01142 0.01966 0.00742 204 PHE C CA +1435 C C . PHE A 204 ? 0.60778 0.68202 0.69877 0.01604 0.01655 0.00773 204 PHE C C +1436 O O . PHE A 204 ? 0.60625 0.68001 0.69839 0.01833 0.01374 0.00873 204 PHE C O +1437 C CB . PHE A 204 ? 0.55614 0.63523 0.64875 0.00807 0.02225 0.00378 204 PHE C CB +1438 C CG . PHE A 204 ? 0.51553 0.60230 0.61460 0.00946 0.01963 0.00219 204 PHE C CG +1439 C CD1 . PHE A 204 ? 0.43903 0.52416 0.53764 0.00725 0.01944 0.00237 204 PHE C CD1 +1440 C CD2 . PHE A 204 ? 0.47354 0.56809 0.57807 0.01309 0.01718 0.00040 204 PHE C CD2 +1441 C CE1 . PHE A 204 ? 0.44166 0.53247 0.54472 0.00829 0.01681 0.00093 204 PHE C CE1 +1442 C CE2 . PHE A 204 ? 0.50641 0.60629 0.61514 0.01463 0.01407 -0.00107 204 PHE C CE2 +1443 C CZ . PHE A 204 ? 0.44116 0.53906 0.54897 0.01201 0.01389 -0.00077 204 PHE C CZ +1444 N N . ARG A 205 ? 0.60538 0.68234 0.69686 0.01717 0.01739 0.00670 205 ARG C N +1445 C CA . ARG A 205 ? 0.65064 0.72995 0.74382 0.02158 0.01462 0.00684 205 ARG C CA +1446 C C . ARG A 205 ? 0.61850 0.69045 0.70753 0.02374 0.01215 0.00990 205 ARG C C +1447 O O . ARG A 205 ? 0.59708 0.66939 0.68681 0.02652 0.00951 0.01027 205 ARG C O +1448 C CB . ARG A 205 ? 0.69337 0.77556 0.78687 0.02216 0.01658 0.00516 205 ARG C CB +1449 C CG . ARG A 205 ? 0.82511 0.91357 0.92284 0.02640 0.01431 0.00332 205 ARG C CG +1450 C CD . ARG A 205 ? 0.88150 0.97269 0.97977 0.02707 0.01674 0.00132 205 ARG C CD +1451 N NE . ARG A 205 ? 0.84659 0.94662 0.95093 0.02434 0.02018 -0.00289 205 ARG C NE +1452 C CZ . ARG A 205 ? 0.87716 0.97559 0.97924 0.01937 0.02505 -0.00384 205 ARG C CZ +1453 N NH1 . ARG A 205 ? 0.95971 1.04713 1.05284 0.01731 0.02626 -0.00054 205 ARG C NH1 +1454 N NH2 . ARG A 205 ? 0.85053 0.95792 0.95881 0.01634 0.02862 -0.00839 205 ARG C NH2 +1455 N N . ARG A 206 ? 0.58882 0.65369 0.67314 0.02238 0.01287 0.01178 206 ARG C N +1456 C CA . ARG A 206 ? 0.64392 0.70306 0.72549 0.02437 0.01040 0.01396 206 ARG C CA +1457 C C . ARG A 206 ? 0.63709 0.69441 0.72010 0.02416 0.00911 0.01464 206 ARG C C +1458 O O . ARG A 206 ? 0.59216 0.64935 0.67645 0.02585 0.00722 0.01496 206 ARG C O +1459 C CB . ARG A 206 ? 0.65550 0.70762 0.73109 0.02374 0.01087 0.01531 206 ARG C CB +1460 C CG . ARG A 206 ? 0.74065 0.79276 0.81378 0.02467 0.01159 0.01504 206 ARG C CG +1461 C CD . ARG A 206 ? 0.77932 0.82283 0.84552 0.02488 0.01047 0.01687 206 ARG C CD +1462 N NE . ARG A 206 ? 0.79593 0.83295 0.85599 0.02199 0.01252 0.01715 206 ARG C NE +1463 C CZ . ARG A 206 ? 0.75840 0.79288 0.81348 0.01972 0.01578 0.01635 206 ARG C CZ +1464 N NH1 . ARG A 206 ? 0.59256 0.63164 0.64944 0.02050 0.01726 0.01504 206 ARG C NH1 +1465 N NH2 . ARG A 206 ? 0.80028 0.82676 0.84781 0.01654 0.01781 0.01661 206 ARG C NH2 +1466 N N . ARG A 207 ? 0.63261 0.68808 0.71496 0.02179 0.01053 0.01455 207 ARG C N +1467 C CA A ARG A 207 ? 0.66730 0.72015 0.75063 0.02175 0.00962 0.01502 207 ARG C CA +1468 C CA B ARG A 207 ? 0.66846 0.72133 0.75181 0.02178 0.00959 0.01502 207 ARG C CA +1469 C C . ARG A 207 ? 0.64236 0.69981 0.72957 0.02130 0.00962 0.01386 207 ARG C C +1470 O O . ARG A 207 ? 0.64355 0.69976 0.73211 0.02198 0.00867 0.01395 207 ARG C O +1471 C CB A ARG A 207 ? 0.71068 0.75786 0.79016 0.01965 0.01099 0.01544 207 ARG C CB +1472 C CB B ARG A 207 ? 0.71117 0.75827 0.79067 0.01974 0.01091 0.01547 207 ARG C CB +1473 C CG A ARG A 207 ? 0.74839 0.78799 0.82196 0.02049 0.01006 0.01680 207 ARG C CG +1474 C CG B ARG A 207 ? 0.74928 0.78864 0.82355 0.02110 0.00941 0.01691 207 ARG C CG +1475 C CD A ARG A 207 ? 0.79048 0.82283 0.86121 0.02106 0.00884 0.01748 207 ARG C CD +1476 C CD B ARG A 207 ? 0.79019 0.82338 0.86273 0.02163 0.00833 0.01735 207 ARG C CD +1477 N NE A ARG A 207 ? 0.82333 0.84925 0.89015 0.02369 0.00582 0.01860 207 ARG C NE +1478 N NE B ARG A 207 ? 0.80110 0.83283 0.87580 0.02508 0.00493 0.01765 207 ARG C NE +1479 C CZ A ARG A 207 ? 0.85023 0.86779 0.90839 0.02302 0.00580 0.01956 207 ARG C CZ +1480 C CZ B ARG A 207 ? 0.77234 0.80929 0.85364 0.02637 0.00405 0.01671 207 ARG C CZ +1481 N NH1 A ARG A 207 ? 0.82647 0.84142 0.87925 0.01923 0.00946 0.01929 207 ARG C NH1 +1482 N NH1 B ARG A 207 ? 0.75549 0.79790 0.84037 0.02484 0.00589 0.01586 207 ARG C NH1 +1483 N NH2 A ARG A 207 ? 0.86548 0.87696 0.91991 0.02585 0.00214 0.02047 207 ARG C NH2 +1484 N NH2 B ARG A 207 ? 0.77691 0.81329 0.86084 0.02899 0.00129 0.01630 207 ARG C NH2 +1485 N N . PHE A 208 ? 0.56143 0.62409 0.65036 0.02004 0.01065 0.01241 208 PHE C N +1486 C CA . PHE A 208 ? 0.52872 0.59486 0.62018 0.01977 0.00992 0.01124 208 PHE C CA +1487 C C . PHE A 208 ? 0.52143 0.59090 0.61381 0.02244 0.00782 0.01053 208 PHE C C +1488 O O . PHE A 208 ? 0.54834 0.61537 0.63946 0.02362 0.00632 0.01087 208 PHE C O +1489 C CB . PHE A 208 ? 0.51791 0.58783 0.61094 0.01674 0.01160 0.00955 208 PHE C CB +1490 C CG . PHE A 208 ? 0.52862 0.60214 0.62375 0.01674 0.01007 0.00815 208 PHE C CG +1491 C CD1 . PHE A 208 ? 0.44032 0.50968 0.53392 0.01629 0.00956 0.00879 208 PHE C CD1 +1492 C CD2 . PHE A 208 ? 0.50055 0.58124 0.59895 0.01745 0.00890 0.00591 208 PHE C CD2 +1493 C CE1 . PHE A 208 ? 0.43309 0.50396 0.52676 0.01610 0.00795 0.00759 208 PHE C CE1 +1494 C CE2 . PHE A 208 ? 0.48052 0.56343 0.57976 0.01790 0.00652 0.00456 208 PHE C CE2 +1495 C CZ . PHE A 208 ? 0.39057 0.46780 0.48660 0.01704 0.00605 0.00562 208 PHE C CZ +1496 N N . LEU A 209 ? 0.46405 0.53841 0.55802 0.02333 0.00790 0.00925 209 LEU C N +1497 C CA . LEU A 209 ? 0.47315 0.55068 0.56784 0.02639 0.00546 0.00805 209 LEU C CA +1498 C C . LEU A 209 ? 0.52948 0.60166 0.62022 0.02892 0.00387 0.00961 209 LEU C C +1499 O O . LEU A 209 ? 0.44401 0.51342 0.53217 0.03016 0.00190 0.00958 209 LEU C O +1500 C CB . LEU A 209 ? 0.54230 0.62655 0.64039 0.02715 0.00628 0.00590 209 LEU C CB +1501 C CG . LEU A 209 ? 0.58619 0.67752 0.68823 0.02944 0.00391 0.00294 209 LEU C CG +1502 C CD1 . LEU A 209 ? 0.54431 0.63636 0.64708 0.02804 0.00234 0.00222 209 LEU C CD1 +1503 C CD2 . LEU A 209 ? 0.57560 0.67548 0.68332 0.02853 0.00621 -0.00014 209 LEU C CD2 +1504 N N . GLN A 210 ? 0.48740 0.55721 0.57660 0.02933 0.00477 0.01082 210 GLN C N +1505 C CA . GLN A 210 ? 0.56112 0.62647 0.64663 0.03136 0.00337 0.01187 210 GLN C CA +1506 C C . GLN A 210 ? 0.47983 0.54056 0.56378 0.03020 0.00305 0.01267 210 GLN C C +1507 O O . GLN A 210 ? 0.50426 0.56166 0.58483 0.03106 0.00189 0.01252 210 GLN C O +1508 C CB . GLN A 210 ? 0.60644 0.66998 0.69040 0.03164 0.00425 0.01289 210 GLN C CB +1509 C CG . GLN A 210 ? 0.64784 0.71466 0.73201 0.03327 0.00481 0.01177 210 GLN C CG +1510 C CD . GLN A 210 ? 0.75853 0.82255 0.84020 0.03248 0.00635 0.01275 210 GLN C CD +1511 O OE1 . GLN A 210 ? 0.84135 0.90790 0.92386 0.03143 0.00858 0.01169 210 GLN C OE1 +1512 N NE2 . GLN A 210 ? 0.73693 0.79545 0.81521 0.03267 0.00522 0.01447 210 GLN C NE2 +1513 N N . VAL A 211 ? 0.47663 0.53657 0.56254 0.02814 0.00428 0.01321 211 VAL C N +1514 C CA . VAL A 211 ? 0.47087 0.52752 0.55680 0.02710 0.00442 0.01328 211 VAL C CA +1515 C C . VAL A 211 ? 0.48834 0.54410 0.57312 0.02616 0.00442 0.01231 211 VAL C C +1516 O O . VAL A 211 ? 0.48084 0.53299 0.56310 0.02563 0.00449 0.01185 211 VAL C O +1517 C CB . VAL A 211 ? 0.56490 0.62081 0.65334 0.02596 0.00531 0.01372 211 VAL C CB +1518 C CG1 . VAL A 211 ? 0.59190 0.64607 0.68214 0.02492 0.00586 0.01289 211 VAL C CG1 +1519 C CG2 . VAL A 211 ? 0.62420 0.67855 0.71177 0.02709 0.00453 0.01469 211 VAL C CG2 +1520 N N . CYS A 212 ? 0.46694 0.52541 0.55284 0.02551 0.00447 0.01174 212 CYS C N +1521 C CA . CYS A 212 ? 0.42597 0.48259 0.50988 0.02439 0.00418 0.01085 212 CYS C CA +1522 C C . CYS A 212 ? 0.35769 0.41188 0.43660 0.02631 0.00190 0.01031 212 CYS C C +1523 O O . CYS A 212 ? 0.45788 0.50647 0.53191 0.02535 0.00179 0.00992 212 CYS C O +1524 C CB . CYS A 212 ? 0.38421 0.44448 0.47070 0.02288 0.00460 0.01018 212 CYS C CB +1525 S SG . CYS A 212 ? 0.45221 0.51124 0.54135 0.02034 0.00729 0.01073 212 CYS C SG +1526 N N . VAL A 213 ? 0.34158 0.39898 0.42082 0.02904 0.00018 0.01009 213 VAL C N +1527 C CA . VAL A 213 ? 0.38579 0.43968 0.45935 0.03177 -0.00257 0.00951 213 VAL C CA +1528 C C . VAL A 213 ? 0.47056 0.51713 0.53822 0.03160 -0.00203 0.01031 213 VAL C C +1529 O O . VAL A 213 ? 0.37832 0.41754 0.43829 0.03169 -0.00314 0.00996 213 VAL C O +1530 C CB . VAL A 213 ? 0.44053 0.50020 0.51683 0.03519 -0.00435 0.00855 213 VAL C CB +1531 C CG1 . VAL A 213 ? 0.39810 0.45267 0.46761 0.03895 -0.00749 0.00806 213 VAL C CG1 +1532 C CG2 . VAL A 213 ? 0.37606 0.44332 0.45799 0.03499 -0.00514 0.00673 213 VAL C CG2 +1533 N N . ASN A 214 ? 0.44045 0.48812 0.51077 0.03097 -0.00031 0.01120 214 ASN C N +1534 C CA . ASN A 214 ? 0.52189 0.56358 0.58746 0.03017 0.00038 0.01145 214 ASN C CA +1535 C C . ASN A 214 ? 0.45299 0.49059 0.51708 0.02669 0.00238 0.01071 214 ASN C C +1536 O O . ASN A 214 ? 0.50003 0.53079 0.55745 0.02537 0.00299 0.01010 214 ASN C O +1537 C CB . ASN A 214 ? 0.63144 0.67571 0.70056 0.03035 0.00119 0.01227 214 ASN C CB +1538 C CG . ASN A 214 ? 0.94103 0.98652 1.00870 0.03346 -0.00020 0.01269 214 ASN C CG +1539 O OD1 . ASN A 214 ? 1.00786 1.05607 1.07838 0.03381 0.00031 0.01337 214 ASN C OD1 +1540 N ND2 . ASN A 214 ? 1.14948 1.19225 1.21208 0.03592 -0.00210 0.01210 214 ASN C ND2 +1541 N N . GLU A 215 ? 0.45574 0.49682 0.52536 0.02492 0.00379 0.01048 215 GLU C N +1542 C CA . GLU A 215 ? 0.39745 0.43510 0.46628 0.02165 0.00613 0.00929 215 GLU C CA +1543 C C . GLU A 215 ? 0.39389 0.42455 0.45411 0.02081 0.00554 0.00863 215 GLU C C +1544 O O . GLU A 215 ? 0.41481 0.43863 0.46921 0.01811 0.00744 0.00748 215 GLU C O +1545 C CB . GLU A 215 ? 0.45773 0.49997 0.53364 0.02059 0.00747 0.00919 215 GLU C CB +1546 C CG . GLU A 215 ? 0.52196 0.56114 0.59755 0.01748 0.01009 0.00765 215 GLU C CG +1547 C CD . GLU A 215 ? 0.63454 0.67557 0.71590 0.01627 0.01229 0.00630 215 GLU C CD +1548 O OE1 . GLU A 215 ? 0.67728 0.71812 0.76145 0.01433 0.01465 0.00479 215 GLU C OE1 +1549 O OE2 . GLU A 215 ? 0.66331 0.70617 0.74661 0.01742 0.01148 0.00648 215 GLU C OE2 +1550 N N . ILE A 216 ? 0.35834 0.39017 0.41707 0.02297 0.00279 0.00901 216 ILE C N +1551 C CA . ILE A 216 ? 0.34295 0.36716 0.39232 0.02293 0.00100 0.00839 216 ILE C CA +1552 C C . ILE A 216 ? 0.43000 0.44557 0.46934 0.02407 -0.00019 0.00837 216 ILE C C +1553 O O . ILE A 216 ? 0.39175 0.39694 0.42087 0.02183 0.00054 0.00765 216 ILE C O +1554 C CB . ILE A 216 ? 0.34673 0.37566 0.39811 0.02561 -0.00251 0.00827 216 ILE C CB +1555 C CG1 . ILE A 216 ? 0.35105 0.38506 0.40897 0.02304 -0.00068 0.00802 216 ILE C CG1 +1556 C CG2 . ILE A 216 ? 0.36068 0.38109 0.40132 0.02710 -0.00603 0.00761 216 ILE C CG2 +1557 C CD1 . ILE A 216 ? 0.33066 0.37185 0.39310 0.02479 -0.00337 0.00744 216 ILE C CD1 +1558 N N . ASN A 217 ? 0.40798 0.42645 0.44886 0.02724 -0.00174 0.00907 217 ASN C N +1559 C CA . ASN A 217 ? 0.44572 0.45499 0.47612 0.02843 -0.00287 0.00909 217 ASN C CA +1560 C C . ASN A 217 ? 0.45007 0.45327 0.47651 0.02387 0.00111 0.00846 217 ASN C C +1561 O O . ASN A 217 ? 0.56202 0.55395 0.57639 0.02281 0.00122 0.00798 217 ASN C O +1562 C CB . ASN A 217 ? 0.43904 0.45298 0.47240 0.03268 -0.00493 0.00979 217 ASN C CB +1563 C CG . ASN A 217 ? 0.42301 0.44021 0.45699 0.03756 -0.00922 0.00935 217 ASN C CG +1564 O OD1 . ASN A 217 ? 0.45834 0.46850 0.48394 0.03931 -0.01231 0.00868 217 ASN C OD1 +1565 N ND2 . ASN A 217 ? 0.46503 0.49268 0.50865 0.03978 -0.00950 0.00937 217 ASN C ND2 +1566 N N . SER A 218 ? 0.44751 0.45764 0.48359 0.02110 0.00432 0.00808 218 SER C N +1567 C CA . SER A 218 ? 0.47309 0.48026 0.50834 0.01684 0.00809 0.00664 218 SER C CA +1568 C C . SER A 218 ? 0.51874 0.51995 0.54973 0.01214 0.01146 0.00473 218 SER C C +1569 O O . SER A 218 ? 0.50494 0.49891 0.52925 0.00814 0.01453 0.00295 218 SER C O +1570 C CB . SER A 218 ? 0.47328 0.49077 0.52128 0.01662 0.00935 0.00653 218 SER C CB +1571 O OG . SER A 218 ? 0.63840 0.65963 0.68866 0.01999 0.00699 0.00804 218 SER C OG +1572 N N . ARG A 219 ? 0.48382 0.48757 0.51814 0.01206 0.01137 0.00478 219 ARG C N +1573 C CA . ARG A 219 ? 0.42890 0.43006 0.46321 0.00743 0.01546 0.00272 219 ARG C CA +1574 C C . ARG A 219 ? 0.48746 0.47997 0.51187 0.00646 0.01471 0.00270 219 ARG C C +1575 O O . ARG A 219 ? 0.50187 0.49188 0.52589 0.00255 0.01829 0.00100 219 ARG C O +1576 C CB . ARG A 219 ? 0.49286 0.50516 0.54150 0.00752 0.01692 0.00231 219 ARG C CB +1577 C CG . ARG A 219 ? 0.58074 0.60054 0.63857 0.00824 0.01741 0.00188 219 ARG C CG +1578 C CD . ARG A 219 ? 0.73275 0.76018 0.80230 0.00744 0.01955 0.00030 219 ARG C CD +1579 N NE . ARG A 219 ? 0.81810 0.85016 0.89447 0.00651 0.02090 -0.00178 219 ARG C NE +1580 C CZ . ARG A 219 ? 0.85654 0.89597 0.94151 0.00949 0.01861 -0.00106 219 ARG C CZ +1581 N NH1 . ARG A 219 ? 0.85513 0.89864 0.94611 0.00859 0.01933 -0.00341 219 ARG C NH1 +1582 N NH2 . ARG A 219 ? 0.85348 0.89578 0.94052 0.01310 0.01559 0.00172 219 ARG C NH2 +1583 N N . THR A 220 ? 0.41644 0.40446 0.43313 0.01006 0.00999 0.00424 220 THR C N +1584 C CA . THR A 220 ? 0.46035 0.43967 0.46679 0.00992 0.00786 0.00422 220 THR C CA +1585 C C . THR A 220 ? 0.46995 0.43675 0.46100 0.01202 0.00432 0.00465 220 THR C C +1586 O O . THR A 220 ? 0.46639 0.43322 0.45652 0.01430 0.00320 0.00525 220 THR C O +1587 C CB . THR A 220 ? 0.41433 0.40280 0.42880 0.01341 0.00414 0.00527 220 THR C CB +1588 O OG1 . THR A 220 ? 0.42651 0.41756 0.44058 0.01885 -0.00109 0.00633 220 THR C OG1 +1589 C CG2 . THR A 220 ? 0.40805 0.40951 0.43806 0.01280 0.00676 0.00539 220 THR C CG2 +1590 N N . PRO A 221 ? 0.44600 0.40065 0.42354 0.01146 0.00224 0.00433 221 PRO C N +1591 C CA . PRO A 221 ? 0.44160 0.38319 0.40331 0.01480 -0.00261 0.00481 221 PRO C CA +1592 C C . PRO A 221 ? 0.51711 0.46565 0.48325 0.02233 -0.00981 0.00581 221 PRO C C +1593 O O . PRO A 221 ? 0.53613 0.47406 0.48951 0.02623 -0.01492 0.00590 221 PRO C O +1594 C CB . PRO A 221 ? 0.49094 0.41664 0.43648 0.01131 -0.00243 0.00391 221 PRO C CB +1595 C CG . PRO A 221 ? 0.47861 0.41344 0.43500 0.00863 0.00003 0.00341 221 PRO C CG +1596 C CD . PRO A 221 ? 0.47320 0.42268 0.44690 0.00693 0.00500 0.00319 221 PRO C CD +1597 N N . MET A 222 ? 0.46563 0.43114 0.44895 0.02452 -0.01034 0.00620 222 MET C N +1598 C CA . MET A 222 ? 0.42678 0.40087 0.41629 0.03095 -0.01621 0.00632 222 MET C CA +1599 C C . MET A 222 ? 0.39312 0.37371 0.38880 0.03417 -0.01616 0.00694 222 MET C C +1600 O O . MET A 222 ? 0.43284 0.41956 0.43649 0.03145 -0.01158 0.00749 222 MET C O +1601 C CB . MET A 222 ? 0.38870 0.37675 0.39229 0.03059 -0.01619 0.00598 222 MET C CB +1602 C CG . MET A 222 ? 0.39400 0.39194 0.40482 0.03633 -0.02173 0.00516 222 MET C CG +1603 S SD . MET A 222 ? 0.41347 0.42634 0.43934 0.03402 -0.02035 0.00445 222 MET C SD +1604 C CE . MET A 222 ? 0.39019 0.39175 0.40459 0.03109 -0.02206 0.00381 222 MET C CE +1605 N N . ARG A 223 ? 0.43801 0.41713 0.42995 0.04023 -0.02155 0.00661 223 ARG C N +1606 C CA . ARG A 223 ? 0.41139 0.39776 0.40995 0.04403 -0.02201 0.00688 223 ARG C CA +1607 C C . ARG A 223 ? 0.36476 0.36591 0.37650 0.04831 -0.02522 0.00571 223 ARG C C +1608 O O . ARG A 223 ? 0.39643 0.39691 0.40567 0.05235 -0.03066 0.00423 223 ARG C O +1609 C CB . ARG A 223 ? 0.47681 0.44983 0.46090 0.04777 -0.02509 0.00692 223 ARG C CB +1610 C CG . ARG A 223 ? 0.61427 0.57260 0.58503 0.04252 -0.02095 0.00765 223 ARG C CG +1611 C CD . ARG A 223 ? 0.65944 0.62578 0.64022 0.03767 -0.01466 0.00830 223 ARG C CD +1612 N NE . ARG A 223 ? 0.62857 0.58367 0.59959 0.03131 -0.00993 0.00802 223 ARG C NE +1613 C CZ . ARG A 223 ? 0.63647 0.59333 0.61130 0.02547 -0.00540 0.00738 223 ARG C CZ +1614 N NH1 . ARG A 223 ? 0.50281 0.47116 0.49005 0.02523 -0.00513 0.00738 223 ARG C NH1 +1615 N NH2 . ARG A 223 ? 0.72139 0.66837 0.68753 0.01961 -0.00078 0.00636 223 ARG C NH2 +1616 N N . LEU A 224 ? 0.38210 0.39607 0.40727 0.04729 -0.02191 0.00604 224 LEU C N +1617 C CA . LEU A 224 ? 0.39667 0.42528 0.43539 0.04839 -0.02257 0.00473 224 LEU C CA +1618 C C . LEU A 224 ? 0.38546 0.42312 0.43255 0.05099 -0.02154 0.00442 224 LEU C C +1619 O O . LEU A 224 ? 0.40840 0.44475 0.45560 0.04906 -0.01796 0.00600 224 LEU C O +1620 C CB . LEU A 224 ? 0.40310 0.43670 0.44863 0.04269 -0.01831 0.00544 224 LEU C CB +1621 C CG . LEU A 224 ? 0.39534 0.44301 0.45419 0.04203 -0.01722 0.00437 224 LEU C CG +1622 C CD1 . LEU A 224 ? 0.41091 0.46308 0.47166 0.04479 -0.02198 0.00188 224 LEU C CD1 +1623 C CD2 . LEU A 224 ? 0.35719 0.40609 0.41970 0.03658 -0.01280 0.00550 224 LEU C CD2 +1624 N N . SER A 225 ? 0.38018 0.42684 0.43409 0.05530 -0.02471 0.00201 225 SER C N +1625 C CA . SER A 225 ? 0.42531 0.48236 0.48879 0.05703 -0.02294 0.00098 225 SER C CA +1626 C C . SER A 225 ? 0.49224 0.56324 0.56816 0.05623 -0.02272 -0.00162 225 SER C C +1627 O O . SER A 225 ? 0.46296 0.53547 0.53973 0.05534 -0.02497 -0.00277 225 SER C O +1628 C CB . SER A 225 ? 0.42603 0.48045 0.48557 0.06355 -0.02649 -0.00040 225 SER C CB +1629 O OG . SER A 225 ? 0.49677 0.55274 0.55609 0.06859 -0.03247 -0.00329 225 SER C OG +1630 N N . TYR A 226 ? 0.42952 0.51019 0.51443 0.05605 -0.01971 -0.00279 226 TYR C N +1631 C CA . TYR A 226 ? 0.45193 0.54584 0.54841 0.05442 -0.01857 -0.00581 226 TYR C CA +1632 C C . TYR A 226 ? 0.48217 0.58549 0.58649 0.05684 -0.01702 -0.00864 226 TYR C C +1633 O O . TYR A 226 ? 0.44892 0.54817 0.54980 0.05864 -0.01566 -0.00743 226 TYR C O +1634 C CB . TYR A 226 ? 0.40573 0.50099 0.50497 0.04766 -0.01370 -0.00401 226 TYR C CB +1635 C CG . TYR A 226 ? 0.39675 0.48920 0.49495 0.04501 -0.00893 -0.00144 226 TYR C CG +1636 C CD1 . TYR A 226 ? 0.44349 0.52564 0.53392 0.04390 -0.00817 0.00200 226 TYR C CD1 +1637 C CD2 . TYR A 226 ? 0.51746 0.61728 0.62208 0.04341 -0.00523 -0.00282 226 TYR C CD2 +1638 C CE1 . TYR A 226 ? 0.50527 0.58505 0.59493 0.04185 -0.00472 0.00406 226 TYR C CE1 +1639 C CE2 . TYR A 226 ? 0.52402 0.61971 0.62609 0.04118 -0.00155 -0.00040 226 TYR C CE2 +1640 C CZ . TYR A 226 ? 0.53340 0.61934 0.62827 0.04074 -0.00177 0.00305 226 TYR C CZ +1641 O OH . TYR A 226 ? 0.61942 0.70142 0.71192 0.03889 0.00098 0.00519 226 TYR C OH +1642 N N . ILE A 227 ? 0.40619 0.52231 0.52119 0.05637 -0.01686 -0.01279 227 ILE C N +1643 C CA . ILE A 227 ? 0.50471 0.63191 0.62913 0.05716 -0.01404 -0.01651 227 ILE C CA +1644 C C . ILE A 227 ? 0.51212 0.64831 0.64458 0.05052 -0.00906 -0.01822 227 ILE C C +1645 O O . ILE A 227 ? 0.51683 0.65638 0.65196 0.04806 -0.01041 -0.01927 227 ILE C O +1646 C CB . ILE A 227 ? 0.59939 0.73469 0.72987 0.06414 -0.01935 -0.02163 227 ILE C CB +1647 C CG1 . ILE A 227 ? 0.61287 0.73743 0.73364 0.07087 -0.02364 -0.01996 227 ILE C CG1 +1648 C CG2 . ILE A 227 ? 0.62620 0.77624 0.76946 0.06369 -0.01560 -0.02689 227 ILE C CG2 +1649 C CD1 . ILE A 227 ? 0.69410 0.81913 0.81427 0.07808 -0.03170 -0.02308 227 ILE C CD1 +1650 N N . GLU A 228 ? 0.53045 0.66921 0.66538 0.04727 -0.00321 -0.01850 228 GLU C N +1651 C CA . GLU A 228 ? 0.57078 0.71736 0.71227 0.04081 0.00199 -0.02085 228 GLU C CA +1652 C C . GLU A 228 ? 0.65922 0.82140 0.81324 0.04218 0.00202 -0.02786 228 GLU C C +1653 O O . GLU A 228 ? 0.74678 0.91351 0.90456 0.04654 0.00188 -0.03066 228 GLU C O +1654 C CB . GLU A 228 ? 0.59100 0.73206 0.72808 0.03639 0.00827 -0.01844 228 GLU C CB +1655 C CG . GLU A 228 ? 0.68553 0.81260 0.81170 0.03653 0.00754 -0.01238 228 GLU C CG +1656 C CD . GLU A 228 ? 0.79002 0.91088 0.91124 0.03158 0.01283 -0.00992 228 GLU C CD +1657 O OE1 . GLU A 228 ? 0.79486 0.92043 0.91938 0.02687 0.01750 -0.01244 228 GLU C OE1 +1658 O OE2 . GLU A 228 ? 0.83901 0.94973 0.95248 0.03231 0.01215 -0.00570 228 GLU C OE2 +1659 N N . LYS A 229 ? 0.59774 0.76844 0.75856 0.03845 0.00225 -0.03106 229 LYS C N +1660 C CA . LYS A 229 ? 0.56120 0.74861 0.73562 0.03827 0.00308 -0.03857 229 LYS C CA +1661 C C . LYS A 229 ? 0.62843 0.82009 0.80592 0.02970 0.01172 -0.04064 229 LYS C C +1662 O O . LYS A 229 ? 0.51544 0.69932 0.68617 0.02347 0.01501 -0.03712 229 LYS C O +1663 C CB . LYS A 229 ? 0.57207 0.76682 0.75227 0.03955 -0.00273 -0.04162 229 LYS C CB +1664 C CG . LYS A 229 ? 0.64146 0.83128 0.81755 0.04815 -0.01166 -0.04039 229 LYS C CG +1665 C CD . LYS A 229 ? 0.71308 0.90479 0.89117 0.05567 -0.01369 -0.04239 229 LYS C CD +1666 C CE . LYS A 229 ? 0.74721 0.94223 0.92783 0.06431 -0.02305 -0.04559 229 LYS C CE +1667 N NZ . LYS A 229 ? 0.81827 1.03157 1.01421 0.06425 -0.02505 -0.05338 229 LYS C NZ +1668 N N . LYS A 230 ? 0.75849 0.96165 0.94542 0.02938 0.01557 -0.04658 230 LYS C N +1669 C CA . LYS A 230 ? 0.84622 1.05211 1.03455 0.02088 0.02461 -0.04907 230 LYS C CA +1670 C C . LYS A 230 ? 0.87231 1.09755 1.07644 0.01842 0.02679 -0.05827 230 LYS C C +1671 O O . LYS A 230 ? 0.87042 1.10782 1.08553 0.02473 0.02336 -0.06364 230 LYS C O +1672 C CB . LYS A 230 ? 0.86268 1.06164 1.04512 0.02105 0.02946 -0.04742 230 LYS C CB +1673 C CG . LYS A 230 ? 0.85468 1.03482 1.02135 0.01947 0.03017 -0.03911 230 LYS C CG +1674 C CD . LYS A 230 ? 0.84210 1.01494 1.00245 0.02073 0.03345 -0.03737 230 LYS C CD +1675 N N . LYS A 231 ? 0.92845 1.15639 1.13364 0.00927 0.03239 -0.06040 231 LYS C N +1676 C CA . LYS A 231 ? 0.95936 1.20549 1.17909 0.00446 0.03667 -0.06971 231 LYS C CA +1677 C C . LYS A 231 ? 1.00816 1.25348 1.22632 -0.00142 0.04661 -0.07224 231 LYS C C +1678 O O . LYS A 231 ? 1.02513 1.26238 1.23488 -0.01063 0.05389 -0.07096 231 LYS C O +1679 C CB . LYS A 231 ? 0.93174 1.18006 1.15209 -0.00305 0.03776 -0.07085 231 LYS C CB +1680 C CG . LYS A 231 ? 0.94289 1.21270 1.18075 -0.00624 0.03897 -0.08103 231 LYS C CG +1681 C CD . LYS A 231 ? 0.93256 1.21516 1.18259 0.00365 0.02876 -0.08465 231 LYS C CD +1682 C CE . LYS A 231 ? 0.89166 1.19086 1.15488 -0.00008 0.02699 -0.09207 231 LYS C CE +1683 N NZ . LYS A 231 ? 0.87007 1.18726 1.14983 0.00893 0.01908 -0.09929 231 LYS C NZ +1684 N N . GLY A 232 ? 1.00959 1.26186 1.23452 0.00401 0.04694 -0.07584 232 GLY C N +1685 C CA . GLY A 232 ? 0.98321 1.23266 1.20488 -0.00088 0.05618 -0.07776 232 GLY C CA +1686 C C . GLY A 232 ? 0.96135 1.18841 1.16356 -0.00202 0.05788 -0.06858 232 GLY C C +1687 O O . GLY A 232 ? 0.94332 1.16268 1.14015 0.00553 0.05322 -0.06393 232 GLY C O +1688 N N . ARG A 233 ? 0.98143 1.19739 1.17248 -0.01136 0.06420 -0.06609 233 ARG C N +1689 C CA . ARG A 233 ? 0.97119 1.16583 1.14369 -0.01278 0.06566 -0.05797 233 ARG C CA +1690 C C . ARG A 233 ? 0.99161 1.17383 1.15435 -0.01144 0.05979 -0.05024 233 ARG C C +1691 O O . ARG A 233 ? 1.03685 1.20453 1.18798 -0.00813 0.05706 -0.04331 233 ARG C O +1692 C CB . ARG A 233 ? 0.90348 1.09025 1.06682 -0.02338 0.07600 -0.05972 233 ARG C CB +1693 N N . GLN A 234 ? 0.91544 1.10339 1.08296 -0.01400 0.05788 -0.05162 234 GLN C N +1694 C CA . GLN A 234 ? 0.86286 1.03912 1.02119 -0.01374 0.05346 -0.04501 234 GLN C CA +1695 C C . GLN A 234 ? 0.83240 1.01138 0.99500 -0.00449 0.04404 -0.04229 234 GLN C C +1696 O O . GLN A 234 ? 0.80964 1.00303 0.98478 -0.00068 0.04020 -0.04708 234 GLN C O +1697 C CB . GLN A 234 ? 0.80467 0.98405 0.96436 -0.02155 0.05639 -0.04774 234 GLN C CB +1698 N N . THR A 235 ? 0.77024 0.93492 0.92197 -0.00102 0.04030 -0.03495 235 THR C N +1699 C CA . THR A 235 ? 0.67383 0.83764 0.82637 0.00608 0.03218 -0.03180 235 THR C CA +1700 C C . THR A 235 ? 0.54880 0.71389 0.70241 0.00317 0.03013 -0.03176 235 THR C C +1701 O O . THR A 235 ? 0.60920 0.76376 0.75404 -0.00133 0.03219 -0.02809 235 THR C O +1702 C CB . THR A 235 ? 0.75025 0.89889 0.89120 0.00948 0.02992 -0.02472 235 THR C CB +1703 O OG1 . THR A 235 ? 0.84983 0.99687 0.98917 0.01191 0.03180 -0.02485 235 THR C OG1 +1704 C CG2 . THR A 235 ? 0.74885 0.89573 0.88961 0.01585 0.02246 -0.02192 235 THR C CG2 +1705 N N . THR A 236 ? 0.55078 0.72820 0.71465 0.00596 0.02576 -0.03596 236 THR C N +1706 C CA . THR A 236 ? 0.50354 0.68402 0.66952 0.00246 0.02419 -0.03715 236 THR C CA +1707 C C . THR A 236 ? 0.52440 0.69731 0.68508 0.00703 0.01730 -0.03256 236 THR C C +1708 O O . THR A 236 ? 0.50465 0.67038 0.65942 0.00318 0.01777 -0.02984 236 THR C O +1709 C CB . THR A 236 ? 0.56066 0.75971 0.74127 0.00190 0.02346 -0.04530 236 THR C CB +1710 O OG1 . THR A 236 ? 0.56121 0.76724 0.74844 0.01085 0.01633 -0.04708 236 THR C OG1 +1711 C CG2 . THR A 236 ? 0.64920 0.85605 0.83530 -0.00348 0.03131 -0.05056 236 THR C CG2 +1712 N N . HIS A 237 ? 0.44205 0.61534 0.60371 0.01489 0.01122 -0.03178 237 HIS C N +1713 C CA . HIS A 237 ? 0.46287 0.62808 0.61836 0.01863 0.00516 -0.02792 237 HIS C CA +1714 C C . HIS A 237 ? 0.46422 0.62187 0.61417 0.02552 0.00167 -0.02452 237 HIS C C +1715 O O . HIS A 237 ? 0.45683 0.61715 0.60905 0.02831 0.00292 -0.02567 237 HIS C O +1716 C CB . HIS A 237 ? 0.56835 0.74269 0.73056 0.02034 -0.00042 -0.03206 237 HIS C CB +1717 C CG . HIS A 237 ? 0.66637 0.85489 0.83996 0.02522 -0.00361 -0.03824 237 HIS C CG +1718 N ND1 . HIS A 237 ? 0.71894 0.92140 0.90373 0.02182 0.00091 -0.04434 237 HIS C ND1 +1719 C CD2 . HIS A 237 ? 0.71084 0.90160 0.88626 0.03336 -0.01098 -0.03974 237 HIS C CD2 +1720 C CE1 . HIS A 237 ? 0.71128 0.92533 0.90585 0.02805 -0.00358 -0.04959 237 HIS C CE1 +1721 N NE2 . HIS A 237 ? 0.71631 0.92299 0.90494 0.03546 -0.01120 -0.04675 237 HIS C NE2 +1722 N N . ILE A 238 ? 0.42508 0.57254 0.56700 0.02773 -0.00231 -0.02046 238 ILE C N +1723 C CA . ILE A 238 ? 0.40718 0.54578 0.54212 0.03348 -0.00578 -0.01721 238 ILE C CA +1724 C C . ILE A 238 ? 0.43365 0.57190 0.56734 0.03840 -0.01300 -0.01848 238 ILE C C +1725 O O . ILE A 238 ? 0.41564 0.55218 0.54752 0.03624 -0.01493 -0.01834 238 ILE C O +1726 C CB . ILE A 238 ? 0.39511 0.52027 0.52017 0.03123 -0.00357 -0.01148 238 ILE C CB +1727 C CG1 . ILE A 238 ? 0.46361 0.58769 0.58858 0.02602 0.00277 -0.01026 238 ILE C CG1 +1728 C CG2 . ILE A 238 ? 0.37954 0.49629 0.49778 0.03626 -0.00619 -0.00875 238 ILE C CG2 +1729 C CD1 . ILE A 238 ? 0.50712 0.63513 0.63495 0.02707 0.00553 -0.01172 238 ILE C CD1 +1730 N N . VAL A 239 ? 0.35737 0.49580 0.49068 0.04508 -0.01715 -0.01967 239 VAL C N +1731 C CA . VAL A 239 ? 0.39119 0.52582 0.52016 0.05062 -0.02469 -0.02045 239 VAL C CA +1732 C C . VAL A 239 ? 0.44459 0.56303 0.56001 0.05257 -0.02584 -0.01543 239 VAL C C +1733 O O . VAL A 239 ? 0.44991 0.56446 0.56226 0.05561 -0.02512 -0.01419 239 VAL C O +1734 C CB . VAL A 239 ? 0.40505 0.54959 0.54166 0.05741 -0.02931 -0.02565 239 VAL C CB +1735 C CG1 . VAL A 239 ? 0.39797 0.53640 0.52802 0.06359 -0.03811 -0.02638 239 VAL C CG1 +1736 C CG2 . VAL A 239 ? 0.48838 0.65063 0.63997 0.05468 -0.02715 -0.03150 239 VAL C CG2 +1737 N N . PHE A 240 ? 0.40837 0.51723 0.51542 0.05056 -0.02745 -0.01294 240 PHE C N +1738 C CA . PHE A 240 ? 0.39233 0.48577 0.48637 0.05116 -0.02787 -0.00882 240 PHE C CA +1739 C C . PHE A 240 ? 0.45039 0.53625 0.53591 0.05695 -0.03512 -0.00982 240 PHE C C +1740 O O . PHE A 240 ? 0.41636 0.50483 0.50282 0.05811 -0.03978 -0.01228 240 PHE C O +1741 C CB . PHE A 240 ? 0.36438 0.45088 0.45363 0.04513 -0.02457 -0.00589 240 PHE C CB +1742 C CG . PHE A 240 ? 0.35637 0.44740 0.45157 0.03993 -0.01810 -0.00457 240 PHE C CG +1743 C CD1 . PHE A 240 ? 0.34272 0.42819 0.43480 0.03875 -0.01433 -0.00157 240 PHE C CD1 +1744 C CD2 . PHE A 240 ? 0.33735 0.43723 0.44028 0.03603 -0.01604 -0.00648 240 PHE C CD2 +1745 C CE1 . PHE A 240 ? 0.33463 0.42261 0.43076 0.03441 -0.00915 -0.00032 240 PHE C CE1 +1746 C CE2 . PHE A 240 ? 0.37961 0.48127 0.48574 0.03136 -0.01034 -0.00520 240 PHE C CE2 +1747 C CZ . PHE A 240 ? 0.35924 0.45462 0.46173 0.03086 -0.00720 -0.00205 240 PHE C CZ +1748 N N . SER A 241 ? 0.42996 0.50564 0.50628 0.06054 -0.03633 -0.00806 241 SER C N +1749 C CA . SER A 241 ? 0.33874 0.40257 0.40276 0.06567 -0.04289 -0.00830 241 SER C CA +1750 C C . SER A 241 ? 0.36378 0.41072 0.41323 0.06250 -0.04042 -0.00429 241 SER C C +1751 O O . SER A 241 ? 0.38222 0.42752 0.43171 0.05980 -0.03517 -0.00198 241 SER C O +1752 C CB . SER A 241 ? 0.44241 0.50816 0.50725 0.07336 -0.04690 -0.01059 241 SER C CB +1753 O OG . SER A 241 ? 0.49630 0.57898 0.57591 0.07633 -0.04904 -0.01529 241 SER C OG +1754 N N . PHE A 242 ? 0.39771 0.43219 0.43477 0.06228 -0.04390 -0.00377 242 PHE C N +1755 C CA . PHE A 242 ? 0.44988 0.46864 0.47334 0.05816 -0.04060 -0.00068 242 PHE C CA +1756 C C . PHE A 242 ? 0.41774 0.41920 0.42327 0.06123 -0.04632 -0.00080 242 PHE C C +1757 O O . PHE A 242 ? 0.42069 0.42226 0.42446 0.06583 -0.05323 -0.00306 242 PHE C O +1758 C CB . PHE A 242 ? 0.45972 0.47957 0.48601 0.05071 -0.03518 0.00073 242 PHE C CB +1759 C CG . PHE A 242 ? 0.40767 0.42775 0.43312 0.04947 -0.03827 -0.00064 242 PHE C CG +1760 C CD1 . PHE A 242 ? 0.42692 0.43130 0.43692 0.04814 -0.04041 -0.00009 242 PHE C CD1 +1761 C CD2 . PHE A 242 ? 0.42740 0.46257 0.46662 0.04891 -0.03857 -0.00259 242 PHE C CD2 +1762 C CE1 . PHE A 242 ? 0.44349 0.44724 0.45180 0.04678 -0.04338 -0.00131 242 PHE C CE1 +1763 C CE2 . PHE A 242 ? 0.41220 0.44754 0.45046 0.04736 -0.04143 -0.00397 242 PHE C CE2 +1764 C CZ . PHE A 242 ? 0.43894 0.45869 0.46187 0.04648 -0.04403 -0.00324 242 PHE C CZ +1765 N N . ARG A 243 ? 0.45151 0.43762 0.44324 0.05859 -0.04342 0.00138 243 ARG C N +1766 C CA . ARG A 243 ? 0.43169 0.39726 0.40264 0.05955 -0.04709 0.00173 243 ARG C CA +1767 C C . ARG A 243 ? 0.39655 0.35106 0.35857 0.05149 -0.04024 0.00365 243 ARG C C +1768 O O . ARG A 243 ? 0.46944 0.43199 0.44126 0.04683 -0.03354 0.00466 243 ARG C O +1769 C CB . ARG A 243 ? 0.49392 0.44944 0.45420 0.06561 -0.05080 0.00165 243 ARG C CB +1770 C CG . ARG A 243 ? 0.72691 0.69263 0.69564 0.07443 -0.05741 -0.00083 243 ARG C CG +1771 C CD . ARG A 243 ? 0.90064 0.86123 0.86448 0.07872 -0.05747 -0.00042 243 ARG C CD +1772 N NE . ARG A 243 ? 1.04780 0.98754 0.99188 0.07524 -0.05476 0.00183 243 ARG C NE +1773 C CZ . ARG A 243 ? 1.10253 1.04118 1.04684 0.07031 -0.04781 0.00367 243 ARG C CZ +1774 N NH1 . ARG A 243 ? 1.15902 1.07862 1.08498 0.06670 -0.04542 0.00502 243 ARG C NH1 +1775 N NH2 . ARG A 243 ? 1.05081 1.00682 1.01301 0.06870 -0.04329 0.00391 243 ARG C NH2 +1776 N N . ASP A 244 ? 0.45219 0.38786 0.39525 0.04987 -0.04200 0.00378 244 ASP C N +1777 C CA . ASP A 244 ? 0.53878 0.46230 0.47161 0.04198 -0.03519 0.00481 244 ASP C CA +1778 C C . ASP A 244 ? 0.49007 0.40096 0.41073 0.04140 -0.03287 0.00554 244 ASP C C +1779 O O . ASP A 244 ? 0.60996 0.51199 0.52033 0.04731 -0.03836 0.00540 244 ASP C O +1780 C CB . ASP A 244 ? 0.69930 0.60709 0.61597 0.03941 -0.03727 0.00434 244 ASP C CB +1781 C CG . ASP A 244 ? 0.84589 0.74623 0.75733 0.03025 -0.02893 0.00460 244 ASP C CG +1782 O OD1 . ASP A 244 ? 0.83805 0.74614 0.75823 0.02648 -0.02615 0.00427 244 ASP C OD1 +1783 O OD2 . ASP A 244 ? 0.84396 0.73079 0.74269 0.02664 -0.02490 0.00478 244 ASP C OD2 +1784 N N . ILE A 245 ? 0.51559 0.42621 0.43801 0.03438 -0.02483 0.00598 245 ILE C N +1785 C CA . ILE A 245 ? 0.62948 0.52784 0.54001 0.03218 -0.02164 0.00626 245 ILE C CA +1786 C C . ILE A 245 ? 0.71987 0.59300 0.60408 0.03172 -0.02427 0.00596 245 ILE C C +1787 O O . ILE A 245 ? 0.80622 0.66635 0.67671 0.03340 -0.02537 0.00620 245 ILE C O +1788 C CB . ILE A 245 ? 0.65566 0.55918 0.57376 0.02412 -0.01265 0.00593 245 ILE C CB +1789 N N . THR A 246 ? 0.76828 0.63267 0.64356 0.02954 -0.02556 0.00544 246 THR C N +1790 C CA . THR A 246 ? 0.91030 0.74982 0.75929 0.03076 -0.03024 0.00522 246 THR C CA +1791 C C . THR A 246 ? 1.08248 0.91928 0.92674 0.04132 -0.04055 0.00538 246 THR C C +1792 O O . THR A 246 ? 1.16485 0.98086 0.98712 0.04399 -0.04627 0.00516 246 THR C O +1793 C CB . THR A 246 ? 0.86927 0.70159 0.71113 0.02681 -0.03024 0.00460 246 THR C CB +1794 N N . SER A 247 ? 1.15268 1.00964 1.01680 0.04732 -0.04303 0.00542 247 SER C N +1795 C CA . SER A 247 ? 1.17490 1.03246 1.03811 0.05754 -0.05158 0.00492 247 SER C CA +1796 C C . SER A 247 ? 1.28108 1.13878 1.14287 0.06400 -0.06096 0.00355 247 SER C C +1797 O O . SER A 247 ? 1.31750 1.19583 1.19925 0.06852 -0.06418 0.00235 247 SER C O +1798 C CB . SER A 247 ? 1.05871 0.89356 0.89895 0.05904 -0.05269 0.00541 247 SER C CB +1799 O OG . SER A 247 ? 1.03980 0.88236 0.88851 0.05770 -0.04739 0.00608 247 SER C OG +1800 N N . ASN B 14 ? 1.17167 1.03140 1.02034 0.03102 0.04893 0.01078 14 ASN A N +1801 C CA . ASN B 14 ? 1.09067 0.96142 0.95154 0.03512 0.04406 0.01150 14 ASN A CA +1802 C C . ASN B 14 ? 1.01674 0.90156 0.89267 0.03556 0.04409 0.01078 14 ASN A C +1803 O O . ASN B 14 ? 1.11411 1.00365 0.99469 0.03519 0.04989 0.00790 14 ASN A O +1804 C CB . ASN B 14 ? 1.08068 0.94587 0.93574 0.03279 0.03651 0.01526 14 ASN A CB +1805 N N . SER B 15 ? 0.78699 0.67839 0.67036 0.03592 0.03805 0.01306 15 SER A N +1806 C CA . SER B 15 ? 0.68431 0.58799 0.58093 0.03598 0.03755 0.01275 15 SER A CA +1807 C C . SER B 15 ? 0.52241 0.42219 0.41525 0.03095 0.03354 0.01580 15 SER A C +1808 O O . SER B 15 ? 0.58989 0.48007 0.47269 0.02839 0.02924 0.01828 15 SER A O +1809 C CB . SER B 15 ? 0.70890 0.62323 0.61732 0.04046 0.03393 0.01268 15 SER A CB +1810 O OG . SER B 15 ? 0.67706 0.59070 0.58533 0.03852 0.02755 0.01582 15 SER A OG +1811 N N . PRO B 16 ? 0.62615 0.53262 0.52628 0.02950 0.03464 0.01542 16 PRO A N +1812 C CA . PRO B 16 ? 0.58405 0.48523 0.47928 0.02533 0.03059 0.01815 16 PRO A CA +1813 C C . PRO B 16 ? 0.52811 0.43054 0.42557 0.02575 0.02257 0.02086 16 PRO A C +1814 O O . PRO B 16 ? 0.55594 0.46814 0.46407 0.02871 0.02049 0.02065 16 PRO A O +1815 C CB . PRO B 16 ? 0.57835 0.48867 0.48342 0.02475 0.03338 0.01683 16 PRO A CB +1816 C CG . PRO B 16 ? 0.57851 0.49500 0.48898 0.02671 0.04090 0.01277 16 PRO A CG +1817 C CD . PRO B 16 ? 0.53934 0.45734 0.45124 0.03134 0.03992 0.01209 16 PRO A CD +1818 N N . ARG B 17 ? 0.49482 0.38692 0.38172 0.02263 0.01808 0.02303 17 ARG A N +1819 C CA . ARG B 17 ? 0.52136 0.41559 0.41144 0.02242 0.01039 0.02489 17 ARG A CA +1820 C C . ARG B 17 ? 0.51015 0.41020 0.40782 0.02200 0.00755 0.02568 17 ARG A C +1821 O O . ARG B 17 ? 0.48197 0.37443 0.37215 0.01966 0.00718 0.02646 17 ARG A O +1822 C CB . ARG B 17 ? 0.59560 0.47726 0.47210 0.01965 0.00604 0.02629 17 ARG A CB +1823 C CG . ARG B 17 ? 0.65769 0.54312 0.53893 0.01932 -0.00174 0.02722 17 ARG A CG +1824 C CD . ARG B 17 ? 0.81636 0.68998 0.68498 0.01642 -0.00714 0.02833 17 ARG A CD +1825 N NE . ARG B 17 ? 0.87042 0.73243 0.72522 0.01495 -0.00384 0.02816 17 ARG A NE +1826 C CZ . ARG B 17 ? 0.87468 0.72810 0.71961 0.01268 -0.00812 0.02859 17 ARG A CZ +1827 N NH1 . ARG B 17 ? 0.75739 0.61380 0.60605 0.01176 -0.01598 0.02883 17 ARG A NH1 +1828 N NH2 . ARG B 17 ? 0.94427 0.78653 0.77606 0.01132 -0.00452 0.02842 17 ARG A NH2 +1829 N N . ILE B 18 ? 0.41561 0.32790 0.32695 0.02421 0.00584 0.02539 18 ILE A N +1830 C CA . ILE B 18 ? 0.37392 0.29186 0.29287 0.02407 0.00252 0.02612 18 ILE A CA +1831 C C . ILE B 18 ? 0.44963 0.36493 0.36697 0.02313 -0.00524 0.02734 18 ILE A C +1832 O O . ILE B 18 ? 0.44352 0.36139 0.36323 0.02340 -0.00783 0.02701 18 ILE A O +1833 C CB . ILE B 18 ? 0.38579 0.31760 0.31969 0.02668 0.00403 0.02506 18 ILE A CB +1834 C CG1 . ILE B 18 ? 0.40901 0.34458 0.34538 0.02848 0.01090 0.02307 18 ILE A CG1 +1835 C CG2 . ILE B 18 ? 0.39652 0.33354 0.33763 0.02642 0.00189 0.02560 18 ILE A CG2 +1836 C CD1 . ILE B 18 ? 0.45420 0.38491 0.38478 0.02650 0.01626 0.02212 18 ILE A CD1 +1837 N N . VAL B 19 ? 0.43822 0.34777 0.35090 0.02194 -0.00903 0.02841 19 VAL A N +1838 C CA . VAL B 19 ? 0.39882 0.30622 0.31060 0.02164 -0.01722 0.02899 19 VAL A CA +1839 C C . VAL B 19 ? 0.47103 0.38272 0.38978 0.02281 -0.02060 0.02931 19 VAL A C +1840 O O . VAL B 19 ? 0.47582 0.38233 0.38969 0.02228 -0.01810 0.02996 19 VAL A O +1841 C CB . VAL B 19 ? 0.48073 0.37283 0.37589 0.01956 -0.02022 0.02993 19 VAL A CB +1842 C CG1 . VAL B 19 ? 0.50474 0.39650 0.40075 0.01973 -0.02951 0.02981 19 VAL A CG1 +1843 C CG2 . VAL B 19 ? 0.46876 0.35490 0.35526 0.01824 -0.01553 0.02961 19 VAL A CG2 +1844 N N . GLN B 20 ? 0.46298 0.38355 0.39258 0.02412 -0.02592 0.02856 20 GLN A N +1845 C CA . GLN B 20 ? 0.40741 0.33240 0.34435 0.02573 -0.02943 0.02856 20 GLN A CA +1846 C C . GLN B 20 ? 0.42214 0.35172 0.36562 0.02675 -0.03747 0.02731 20 GLN A C +1847 O O . GLN B 20 ? 0.37970 0.31397 0.32700 0.02588 -0.03873 0.02597 20 GLN A O +1848 C CB . GLN B 20 ? 0.34669 0.28354 0.29637 0.02683 -0.02462 0.02797 20 GLN A CB +1849 C CG . GLN B 20 ? 0.40230 0.35005 0.36271 0.02717 -0.02394 0.02653 20 GLN A CG +1850 C CD . GLN B 20 ? 0.43100 0.38688 0.39914 0.02800 -0.01788 0.02612 20 GLN A CD +1851 O OE1 . GLN B 20 ? 0.40335 0.35714 0.36845 0.02801 -0.01310 0.02658 20 GLN A OE1 +1852 N NE2 . GLN B 20 ? 0.38113 0.34625 0.35923 0.02849 -0.01807 0.02491 20 GLN A NE2 +1853 N N . SER B 21 ? 0.42227 0.35075 0.36738 0.02859 -0.04275 0.02734 21 SER A N +1854 C CA . SER B 21 ? 0.40431 0.33950 0.35843 0.03016 -0.05042 0.02529 21 SER A CA +1855 C C . SER B 21 ? 0.38354 0.33444 0.35423 0.03010 -0.04783 0.02323 21 SER A C +1856 O O . SER B 21 ? 0.39036 0.34677 0.36670 0.03023 -0.04206 0.02372 21 SER A O +1857 C CB . SER B 21 ? 0.39760 0.32873 0.35092 0.03307 -0.05637 0.02548 21 SER A CB +1858 O OG . SER B 21 ? 0.45030 0.39230 0.41751 0.03539 -0.06240 0.02273 21 SER A OG +1859 N N . ASN B 22 ? 0.42648 0.38421 0.40441 0.02951 -0.05208 0.02062 22 ASN A N +1860 C CA . ASN B 22 ? 0.39385 0.36541 0.38665 0.02887 -0.04988 0.01815 22 ASN A CA +1861 C C . ASN B 22 ? 0.37945 0.35827 0.38301 0.03143 -0.05047 0.01750 22 ASN A C +1862 O O . ASN B 22 ? 0.34573 0.33382 0.35921 0.03086 -0.04630 0.01643 22 ASN A O +1863 C CB . ASN B 22 ? 0.35749 0.33485 0.35605 0.02716 -0.05458 0.01470 22 ASN A CB +1864 C CG . ASN B 22 ? 0.34238 0.31353 0.33105 0.02388 -0.05271 0.01507 22 ASN A CG +1865 O OD1 . ASN B 22 ? 0.38967 0.35351 0.36871 0.02322 -0.04727 0.01768 22 ASN A OD1 +1866 N ND2 . ASN B 22 ? 0.37187 0.34633 0.36335 0.02179 -0.05708 0.01204 22 ASN A ND2 +1867 N N . ASP B 23 ? 0.37510 0.34861 0.37568 0.03429 -0.05563 0.01815 23 ASP A N +1868 C CA . ASP B 23 ? 0.37074 0.34977 0.38016 0.03676 -0.05564 0.01771 23 ASP A CA +1869 C C . ASP B 23 ? 0.37673 0.35499 0.38432 0.03598 -0.04790 0.02008 23 ASP A C +1870 O O . ASP B 23 ? 0.34783 0.33352 0.36488 0.03688 -0.04582 0.01940 23 ASP A O +1871 C CB . ASP B 23 ? 0.40699 0.37803 0.41121 0.04031 -0.06295 0.01805 23 ASP A CB +1872 C CG . ASP B 23 ? 0.54190 0.51580 0.55062 0.04207 -0.07187 0.01487 23 ASP A CG +1873 O OD1 . ASP B 23 ? 0.52636 0.51292 0.54807 0.04084 -0.07216 0.01135 23 ASP A OD1 +1874 O OD2 . ASP B 23 ? 0.63094 0.59396 0.62967 0.04453 -0.07872 0.01560 23 ASP A OD2 +1875 N N . LEU B 24 ? 0.35753 0.32733 0.35354 0.03429 -0.04361 0.02247 24 LEU A N +1876 C CA . LEU B 24 ? 0.33832 0.30943 0.33431 0.03343 -0.03619 0.02386 24 LEU A CA +1877 C C . LEU B 24 ? 0.37784 0.35838 0.38183 0.03214 -0.03170 0.02271 24 LEU A C +1878 O O . LEU B 24 ? 0.38838 0.37578 0.39980 0.03240 -0.02797 0.02246 24 LEU A O +1879 C CB . LEU B 24 ? 0.41485 0.37417 0.39638 0.03210 -0.03296 0.02601 24 LEU A CB +1880 C CG . LEU B 24 ? 0.49431 0.45374 0.47472 0.03126 -0.02586 0.02695 24 LEU A CG +1881 C CD1 . LEU B 24 ? 0.50619 0.47293 0.49166 0.03057 -0.02032 0.02630 24 LEU A CD1 +1882 C CD2 . LEU B 24 ? 0.50661 0.47053 0.49428 0.03250 -0.02619 0.02678 24 LEU A CD2 +1883 N N . THR B 25 ? 0.34615 0.32589 0.34739 0.03062 -0.03211 0.02200 25 THR A N +1884 C CA . THR B 25 ? 0.35540 0.34189 0.36217 0.02930 -0.02834 0.02078 25 THR A CA +1885 C C . THR B 25 ? 0.37412 0.37118 0.39404 0.02944 -0.02894 0.01861 25 THR A C +1886 O O . THR B 25 ? 0.34439 0.34634 0.36874 0.02889 -0.02475 0.01817 25 THR A O +1887 C CB . THR B 25 ? 0.31069 0.29387 0.31214 0.02725 -0.02978 0.01990 25 THR A CB +1888 O OG1 . THR B 25 ? 0.35425 0.32669 0.34276 0.02706 -0.02942 0.02180 25 THR A OG1 +1889 C CG2 . THR B 25 ? 0.33656 0.32318 0.33985 0.02576 -0.02530 0.01899 25 THR A CG2 +1890 N N . GLU B 26 ? 0.32966 0.32990 0.35555 0.03035 -0.03423 0.01700 26 GLU A N +1891 C CA . GLU B 26 ? 0.28335 0.29381 0.32230 0.03044 -0.03500 0.01423 26 GLU A CA +1892 C C . GLU B 26 ? 0.31206 0.32466 0.35583 0.03282 -0.03459 0.01497 26 GLU A C +1893 O O . GLU B 26 ? 0.34424 0.36492 0.39871 0.03309 -0.03481 0.01266 26 GLU A O +1894 C CB . GLU B 26 ? 0.32385 0.33812 0.36845 0.03043 -0.04124 0.01105 26 GLU A CB +1895 C CG . GLU B 26 ? 0.32176 0.33498 0.36267 0.02725 -0.04170 0.00959 26 GLU A CG +1896 C CD . GLU B 26 ? 0.41244 0.43034 0.45961 0.02712 -0.04831 0.00591 26 GLU A CD +1897 O OE1 . GLU B 26 ? 0.36309 0.38271 0.41512 0.03052 -0.05374 0.00502 26 GLU A OE1 +1898 O OE2 . GLU B 26 ? 0.43067 0.45052 0.47796 0.02367 -0.04833 0.00356 26 GLU A OE2 +1899 N N . ALA B 27 ? 0.30146 0.30676 0.33726 0.03407 -0.03347 0.01782 27 ALA A N +1900 C CA . ALA B 27 ? 0.33304 0.33840 0.37152 0.03606 -0.03383 0.01844 27 ALA A CA +1901 C C . ALA B 27 ? 0.35721 0.36961 0.40281 0.03535 -0.02857 0.01819 27 ALA A C +1902 O O . ALA B 27 ? 0.35402 0.36855 0.39927 0.03373 -0.02437 0.01834 27 ALA A O +1903 C CB . ALA B 27 ? 0.36637 0.36068 0.39269 0.03655 -0.03345 0.02123 27 ALA A CB +1904 N N . ALA B 28 ? 0.33502 0.35017 0.38633 0.03679 -0.02912 0.01775 28 ALA A N +1905 C CA . ALA B 28 ? 0.35761 0.37817 0.41436 0.03607 -0.02437 0.01771 28 ALA A CA +1906 C C . ALA B 28 ? 0.36967 0.38507 0.41940 0.03584 -0.02096 0.02012 28 ALA A C +1907 O O . ALA B 28 ? 0.35010 0.35969 0.39534 0.03677 -0.02241 0.02116 28 ALA A O +1908 C CB . ALA B 28 ? 0.34825 0.37444 0.41464 0.03734 -0.02594 0.01575 28 ALA A CB +1909 N N . TYR B 29 ? 0.30548 0.32265 0.35395 0.03456 -0.01647 0.02065 29 TYR A N +1910 C CA . TYR B 29 ? 0.33180 0.34647 0.37586 0.03402 -0.01271 0.02195 29 TYR A CA +1911 C C . TYR B 29 ? 0.38865 0.40914 0.43629 0.03354 -0.00876 0.02138 29 TYR A C +1912 O O . TYR B 29 ? 0.37541 0.39919 0.42604 0.03348 -0.00892 0.02045 29 TYR A O +1913 C CB . TYR B 29 ? 0.33345 0.33941 0.36673 0.03349 -0.01248 0.02329 29 TYR A CB +1914 C CG . TYR B 29 ? 0.31584 0.32018 0.34475 0.03312 -0.01166 0.02334 29 TYR A CG +1915 C CD1 . TYR B 29 ? 0.41540 0.42198 0.44367 0.03284 -0.00721 0.02311 29 TYR A CD1 +1916 C CD2 . TYR B 29 ? 0.31611 0.31623 0.34110 0.03326 -0.01558 0.02337 29 TYR A CD2 +1917 C CE1 . TYR B 29 ? 0.32273 0.32673 0.34609 0.03291 -0.00646 0.02306 29 TYR A CE1 +1918 C CE2 . TYR B 29 ? 0.30209 0.29966 0.32195 0.03266 -0.01470 0.02342 29 TYR A CE2 +1919 C CZ . TYR B 29 ? 0.32236 0.32136 0.34102 0.03257 -0.00998 0.02339 29 TYR A CZ +1920 O OH . TYR B 29 ? 0.35024 0.34572 0.36313 0.03237 -0.00915 0.02336 29 TYR A OH +1921 N N . SER B 30 ? 0.33974 0.36099 0.38657 0.03309 -0.00534 0.02166 30 SER A N +1922 C CA . SER B 30 ? 0.35820 0.38511 0.40866 0.03332 -0.00237 0.02080 30 SER A CA +1923 C C . SER B 30 ? 0.35702 0.38312 0.40394 0.03290 0.00106 0.02067 30 SER A C +1924 O O . SER B 30 ? 0.38086 0.40786 0.42867 0.03170 0.00304 0.02043 30 SER A O +1925 C CB . SER B 30 ? 0.50815 0.54051 0.56572 0.03315 -0.00201 0.02008 30 SER A CB +1926 O OG . SER B 30 ? 0.56368 0.60054 0.62370 0.03366 0.00009 0.01920 30 SER A OG +1927 N N . LEU B 31 ? 0.33883 0.36302 0.38156 0.03360 0.00205 0.02049 31 LEU A N +1928 C CA . LEU B 31 ? 0.35760 0.38195 0.39785 0.03337 0.00576 0.01957 31 LEU A CA +1929 C C . LEU B 31 ? 0.30215 0.33144 0.34540 0.03572 0.00682 0.01811 31 LEU A C +1930 O O . LEU B 31 ? 0.36390 0.39199 0.40615 0.03716 0.00477 0.01843 31 LEU A O +1931 C CB . LEU B 31 ? 0.39754 0.41364 0.42864 0.03247 0.00616 0.02034 31 LEU A CB +1932 C CG . LEU B 31 ? 0.34964 0.35816 0.37482 0.03050 0.00470 0.02173 31 LEU A CG +1933 C CD1 . LEU B 31 ? 0.38578 0.38497 0.40049 0.02971 0.00464 0.02249 31 LEU A CD1 +1934 C CD2 . LEU B 31 ? 0.36592 0.37525 0.39174 0.02838 0.00795 0.02104 31 LEU A CD2 +1935 N N . SER B 32 ? 0.30604 0.34043 0.35254 0.03606 0.00994 0.01619 32 SER A N +1936 C CA . SER B 32 ? 0.34714 0.38599 0.39632 0.03919 0.01040 0.01433 32 SER A CA +1937 C C . SER B 32 ? 0.35604 0.38952 0.39859 0.04058 0.01102 0.01430 32 SER A C +1938 O O . SER B 32 ? 0.39036 0.41754 0.42664 0.03862 0.01186 0.01539 32 SER A O +1939 C CB . SER B 32 ? 0.32766 0.37456 0.38320 0.03928 0.01342 0.01149 32 SER A CB +1940 O OG . SER B 32 ? 0.34356 0.38888 0.39617 0.03735 0.01733 0.01032 32 SER A OG +1941 N N . ARG B 33 ? 0.31773 0.35283 0.36077 0.04418 0.01047 0.01294 33 ARG A N +1942 C CA . ARG B 33 ? 0.34956 0.37971 0.38636 0.04597 0.01152 0.01244 33 ARG A CA +1943 C C . ARG B 33 ? 0.36719 0.39757 0.40293 0.04432 0.01582 0.01096 33 ARG A C +1944 O O . ARG B 33 ? 0.36620 0.38902 0.39408 0.04289 0.01686 0.01198 33 ARG A O +1945 C CB . ARG B 33 ? 0.33025 0.36260 0.36832 0.05083 0.01039 0.01052 33 ARG A CB +1946 C CG . ARG B 33 ? 0.40022 0.42522 0.43012 0.05327 0.01047 0.01043 33 ARG A CG +1947 C CD . ARG B 33 ? 0.44981 0.47698 0.48039 0.05454 0.01435 0.00780 33 ARG A CD +1948 N NE . ARG B 33 ? 0.44215 0.47985 0.48240 0.05740 0.01559 0.00408 33 ARG A NE +1949 C CZ . ARG B 33 ? 0.59058 0.63081 0.63275 0.06303 0.01439 0.00138 33 ARG A CZ +1950 N NH1 . ARG B 33 ? 0.56264 0.59414 0.59626 0.06627 0.01225 0.00231 33 ARG A NH1 +1951 N NH2 . ARG B 33 ? 0.59851 0.64971 0.65087 0.06548 0.01512 -0.00251 33 ARG A NH2 +1952 N N . ASP B 34 ? 0.36919 0.40787 0.41231 0.04402 0.01862 0.00827 34 ASP A N +1953 C CA . ASP B 34 ? 0.35947 0.39864 0.40167 0.04168 0.02374 0.00608 34 ASP A CA +1954 C C . ASP B 34 ? 0.31410 0.34516 0.34895 0.03665 0.02487 0.00848 34 ASP A C +1955 O O . ASP B 34 ? 0.33321 0.35799 0.36087 0.03454 0.02809 0.00813 34 ASP A O +1956 C CB . ASP B 34 ? 0.36501 0.41584 0.41766 0.04170 0.02659 0.00209 34 ASP A CB +1957 C CG . ASP B 34 ? 0.37444 0.43297 0.43391 0.04748 0.02522 -0.00109 34 ASP A CG +1958 O OD1 . ASP B 34 ? 0.40169 0.45499 0.45611 0.05129 0.02307 -0.00031 34 ASP A OD1 +1959 O OD2 . ASP B 34 ? 0.42163 0.49095 0.49099 0.04822 0.02610 -0.00457 34 ASP A OD2 +1960 N N . GLN B 35 ? 0.33127 0.36168 0.36717 0.03480 0.02226 0.01068 35 GLN A N +1961 C CA . GLN B 35 ? 0.31118 0.33255 0.33911 0.03096 0.02221 0.01296 35 GLN A CA +1962 C C . GLN B 35 ? 0.33184 0.34321 0.35031 0.03139 0.01951 0.01537 35 GLN A C +1963 O O . GLN B 35 ? 0.33930 0.34148 0.34837 0.02874 0.02066 0.01625 35 GLN A O +1964 C CB . GLN B 35 ? 0.36152 0.38436 0.39304 0.02993 0.01934 0.01457 35 GLN A CB +1965 C CG . GLN B 35 ? 0.39741 0.42805 0.43601 0.02814 0.02254 0.01225 35 GLN A CG +1966 C CD . GLN B 35 ? 0.35655 0.38835 0.39853 0.02744 0.01975 0.01378 35 GLN A CD +1967 O OE1 . GLN B 35 ? 0.34214 0.37453 0.38647 0.02967 0.01556 0.01541 35 GLN A OE1 +1968 N NE2 . GLN B 35 ? 0.39548 0.42681 0.43696 0.02393 0.02247 0.01305 35 GLN A NE2 +1969 N N . LYS B 36 ? 0.31145 0.32365 0.33123 0.03440 0.01603 0.01623 36 LYS A N +1970 C CA . LYS B 36 ? 0.38297 0.38636 0.39415 0.03445 0.01357 0.01804 36 LYS A CA +1971 C C . LYS B 36 ? 0.37454 0.37333 0.37906 0.03461 0.01715 0.01679 36 LYS A C +1972 O O . LYS B 36 ? 0.36471 0.35394 0.35945 0.03284 0.01672 0.01810 36 LYS A O +1973 C CB . LYS B 36 ? 0.39494 0.40001 0.40866 0.03673 0.00970 0.01881 36 LYS A CB +1974 C CG . LYS B 36 ? 0.37900 0.38571 0.39682 0.03568 0.00589 0.02022 36 LYS A CG +1975 C CD . LYS B 36 ? 0.37050 0.37756 0.38946 0.03668 0.00273 0.02058 36 LYS A CD +1976 C CE . LYS B 36 ? 0.37539 0.37482 0.38610 0.03605 0.00117 0.02131 36 LYS A CE +1977 N NZ . LYS B 36 ? 0.37337 0.36690 0.37897 0.03398 -0.00081 0.02253 36 LYS A NZ +1978 N N . ARG B 37 ? 0.35644 0.36183 0.36610 0.03690 0.02053 0.01396 37 ARG A N +1979 C CA . ARG B 37 ? 0.39681 0.39884 0.40132 0.03708 0.02485 0.01199 37 ARG A CA +1980 C C . ARG B 37 ? 0.38794 0.38420 0.38607 0.03246 0.02881 0.01170 37 ARG A C +1981 O O . ARG B 37 ? 0.37880 0.36552 0.36659 0.03083 0.03051 0.01211 37 ARG A O +1982 C CB . ARG B 37 ? 0.43927 0.45140 0.45275 0.04064 0.02767 0.00813 37 ARG A CB +1983 C CG . ARG B 37 ? 0.38867 0.40292 0.40459 0.04568 0.02410 0.00812 37 ARG A CG +1984 C CD . ARG B 37 ? 0.36730 0.39085 0.39147 0.04998 0.02635 0.00379 37 ARG A CD +1985 N NE . ARG B 37 ? 0.37606 0.39703 0.39778 0.05523 0.02333 0.00368 37 ARG A NE +1986 C CZ . ARG B 37 ? 0.42921 0.45631 0.45656 0.06061 0.02336 0.00018 37 ARG A CZ +1987 N NH1 . ARG B 37 ? 0.40214 0.44036 0.43983 0.06134 0.02634 -0.00393 37 ARG A NH1 +1988 N NH2 . ARG B 37 ? 0.39480 0.41656 0.41712 0.06534 0.02021 0.00049 37 ARG A NH2 +1989 N N . MET B 38 ? 0.36776 0.36846 0.37062 0.02994 0.03050 0.01095 38 MET A N +1990 C CA . MET B 38 ? 0.39531 0.38866 0.39019 0.02497 0.03459 0.01059 38 MET A CA +1991 C C . MET B 38 ? 0.36379 0.34339 0.34615 0.02298 0.03056 0.01440 38 MET A C +1992 O O . MET B 38 ? 0.38316 0.35170 0.35355 0.02013 0.03297 0.01458 38 MET A O +1993 C CB . MET B 38 ? 0.44956 0.44983 0.45143 0.02246 0.03702 0.00898 38 MET A CB +1994 C CG . MET B 38 ? 0.48462 0.49715 0.49683 0.02289 0.04271 0.00390 38 MET A CG +1995 S SD . MET B 38 ? 0.56245 0.58104 0.58018 0.01793 0.04696 0.00142 38 MET A SD +1996 C CE . MET B 38 ? 0.71578 0.73240 0.73433 0.01913 0.03954 0.00608 38 MET A CE +1997 N N . LEU B 39 ? 0.34090 0.32096 0.32578 0.02469 0.02422 0.01711 39 LEU A N +1998 C CA . LEU B 39 ? 0.40923 0.37788 0.38411 0.02358 0.01930 0.02015 39 LEU A CA +1999 C C . LEU B 39 ? 0.41506 0.37544 0.38061 0.02396 0.01842 0.02086 39 LEU A C +2000 O O . LEU B 39 ? 0.40199 0.35002 0.35516 0.02171 0.01712 0.02228 39 LEU A O +2001 C CB . LEU B 39 ? 0.36527 0.33851 0.34721 0.02570 0.01305 0.02191 39 LEU A CB +2002 C CG . LEU B 39 ? 0.39555 0.35957 0.37015 0.02538 0.00687 0.02433 39 LEU A CG +2003 C CD1 . LEU B 39 ? 0.41184 0.36462 0.37561 0.02245 0.00745 0.02512 39 LEU A CD1 +2004 C CD2 . LEU B 39 ? 0.42608 0.39741 0.41049 0.02744 0.00194 0.02493 39 LEU A CD2 +2005 N N . TYR B 40 ? 0.40459 0.37035 0.37457 0.02678 0.01904 0.01981 40 TYR A N +2006 C CA . TYR B 40 ? 0.36662 0.32382 0.32680 0.02682 0.01916 0.02016 40 TYR A CA +2007 C C . TYR B 40 ? 0.40973 0.35835 0.35968 0.02368 0.02479 0.01893 40 TYR A C +2008 O O . TYR B 40 ? 0.42623 0.36254 0.36334 0.02179 0.02375 0.02025 40 TYR A O +2009 C CB . TYR B 40 ? 0.35315 0.31643 0.31856 0.03043 0.02016 0.01871 40 TYR A CB +2010 C CG . TYR B 40 ? 0.38521 0.35457 0.35792 0.03306 0.01540 0.01963 40 TYR A CG +2011 C CD1 . TYR B 40 ? 0.39826 0.36591 0.37090 0.03204 0.00989 0.02174 40 TYR A CD1 +2012 C CD2 . TYR B 40 ? 0.36286 0.33922 0.34210 0.03663 0.01653 0.01795 40 TYR A CD2 +2013 C CE1 . TYR B 40 ? 0.43513 0.40814 0.41413 0.03367 0.00654 0.02200 40 TYR A CE1 +2014 C CE2 . TYR B 40 ? 0.38598 0.36583 0.36967 0.03843 0.01274 0.01867 40 TYR A CE2 +2015 C CZ . TYR B 40 ? 0.43347 0.41175 0.41708 0.03652 0.00823 0.02061 40 TYR A CZ +2016 O OH . TYR B 40 ? 0.40720 0.38888 0.39508 0.03754 0.00537 0.02078 40 TYR A OH +2017 N N . LEU B 41 ? 0.41859 0.37354 0.37392 0.02280 0.03101 0.01599 41 LEU A N +2018 C CA . LEU B 41 ? 0.40417 0.35146 0.35017 0.01904 0.03760 0.01403 41 LEU A CA +2019 C C . LEU B 41 ? 0.43883 0.37335 0.37256 0.01446 0.03670 0.01603 41 LEU A C +2020 O O . LEU B 41 ? 0.46216 0.38326 0.38140 0.01120 0.03914 0.01618 41 LEU A O +2021 C CB . LEU B 41 ? 0.40822 0.36723 0.36476 0.01895 0.04467 0.00949 41 LEU A CB +2022 C CG . LEU B 41 ? 0.45877 0.42981 0.42690 0.02427 0.04543 0.00685 41 LEU A CG +2023 C CD1 . LEU B 41 ? 0.46849 0.44917 0.44481 0.02375 0.05303 0.00139 41 LEU A CD1 +2024 C CD2 . LEU B 41 ? 0.49057 0.45425 0.45099 0.02674 0.04387 0.00786 41 LEU A CD2 +2025 N N . PHE B 42 ? 0.45985 0.39697 0.39789 0.01425 0.03306 0.01755 42 PHE A N +2026 C CA . PHE B 42 ? 0.46834 0.39161 0.39339 0.01072 0.03111 0.01961 42 PHE A CA +2027 C C . PHE B 42 ? 0.45623 0.36668 0.36910 0.01140 0.02461 0.02262 42 PHE A C +2028 O O . PHE B 42 ? 0.54204 0.43656 0.43848 0.00812 0.02493 0.02352 42 PHE A O +2029 C CB . PHE B 42 ? 0.44351 0.37195 0.37586 0.01131 0.02762 0.02069 42 PHE A CB +2030 C CG . PHE B 42 ? 0.41229 0.35273 0.35592 0.01010 0.03348 0.01771 42 PHE A CG +2031 C CD1 . PHE B 42 ? 0.51208 0.45270 0.45356 0.00641 0.04200 0.01423 42 PHE A CD1 +2032 C CD2 . PHE B 42 ? 0.51241 0.46447 0.46922 0.01252 0.03056 0.01798 42 PHE A CD2 +2033 C CE1 . PHE B 42 ? 0.53774 0.49068 0.49071 0.00512 0.04716 0.01086 42 PHE A CE1 +2034 C CE2 . PHE B 42 ? 0.47171 0.43497 0.43886 0.01133 0.03550 0.01506 42 PHE A CE2 +2035 C CZ . PHE B 42 ? 0.43790 0.40210 0.40357 0.00769 0.04360 0.01139 42 PHE A CZ +2036 N N . VAL B 43 ? 0.43633 0.35305 0.35649 0.01532 0.01864 0.02393 43 VAL A N +2037 C CA . VAL B 43 ? 0.48293 0.38974 0.39370 0.01597 0.01192 0.02622 43 VAL A CA +2038 C C . VAL B 43 ? 0.48669 0.38229 0.38399 0.01385 0.01539 0.02579 43 VAL A C +2039 O O . VAL B 43 ? 0.52172 0.40220 0.40372 0.01183 0.01242 0.02732 43 VAL A O +2040 C CB . VAL B 43 ? 0.47757 0.39502 0.40014 0.01974 0.00643 0.02678 43 VAL A CB +2041 C CG1 . VAL B 43 ? 0.47625 0.38500 0.39013 0.01994 0.00013 0.02830 43 VAL A CG1 +2042 C CG2 . VAL B 43 ? 0.48380 0.41013 0.41776 0.02143 0.00265 0.02724 43 VAL A CG2 +2043 N N . ASP B 44 ? 0.43368 0.33589 0.33590 0.01445 0.02162 0.02348 44 ASP A N +2044 C CA . ASP B 44 ? 0.46033 0.35242 0.35037 0.01252 0.02595 0.02256 44 ASP A CA +2045 C C . ASP B 44 ? 0.55019 0.42880 0.42578 0.00748 0.03086 0.02197 44 ASP A C +2046 O O . ASP B 44 ? 0.57836 0.44121 0.43722 0.00491 0.03049 0.02295 44 ASP A O +2047 C CB . ASP B 44 ? 0.49262 0.39561 0.39237 0.01478 0.03207 0.01951 44 ASP A CB +2048 C CG . ASP B 44 ? 0.51799 0.41124 0.40610 0.01323 0.03703 0.01813 44 ASP A CG +2049 O OD1 . ASP B 44 ? 0.60080 0.48360 0.47814 0.01293 0.03290 0.02020 44 ASP A OD1 +2050 O OD2 . ASP B 44 ? 0.62235 0.51872 0.51243 0.01220 0.04511 0.01465 44 ASP A OD2 +2051 N N . GLN B 45 ? 0.51831 0.40200 0.39914 0.00559 0.03555 0.02026 45 GLN A N +2052 C CA . GLN B 45 ? 0.54021 0.41068 0.40680 -0.00008 0.04119 0.01925 45 GLN A CA +2053 C C . GLN B 45 ? 0.54623 0.39919 0.39650 -0.00173 0.03428 0.02277 45 GLN A C +2054 O O . GLN B 45 ? 0.60336 0.43810 0.43429 -0.00587 0.03629 0.02311 45 GLN A O +2055 C CB . GLN B 45 ? 0.52402 0.40546 0.40150 -0.00181 0.04727 0.01638 45 GLN A CB +2056 C CG . GLN B 45 ? 0.70597 0.57454 0.56947 -0.00856 0.05398 0.01483 45 GLN A CG +2057 C CD . GLN B 45 ? 0.74794 0.62976 0.62414 -0.01069 0.06097 0.01104 45 GLN A CD +2058 O OE1 . GLN B 45 ? 0.81040 0.68360 0.67736 -0.01640 0.06588 0.00980 45 GLN A OE1 +2059 N NE2 . GLN B 45 ? 0.79729 0.69941 0.69391 -0.00629 0.06133 0.00901 45 GLN A NE2 +2060 N N . ILE B 46 ? 0.53200 0.38969 0.38935 0.00169 0.02589 0.02517 46 ILE A N +2061 C CA . ILE B 46 ? 0.55124 0.39362 0.39486 0.00150 0.01787 0.02816 46 ILE A CA +2062 C C . ILE B 46 ? 0.57579 0.40643 0.40696 0.00198 0.01275 0.02977 46 ILE A C +2063 O O . ILE B 46 ? 0.62426 0.43547 0.43574 -0.00055 0.01032 0.03114 46 ILE A O +2064 C CB . ILE B 46 ? 0.62407 0.47693 0.48109 0.00574 0.01021 0.02959 46 ILE A CB +2065 C CG1 . ILE B 46 ? 0.66549 0.52537 0.53023 0.00440 0.01485 0.02832 46 ILE A CG1 +2066 C CG2 . ILE B 46 ? 0.64295 0.48216 0.48830 0.00721 0.00017 0.03222 46 ILE A CG2 +2067 C CD1 . ILE B 46 ? 0.60174 0.47803 0.48525 0.00876 0.01014 0.02871 46 ILE A CD1 +2068 N N . ARG B 47 ? 0.49976 0.34079 0.34087 0.00496 0.01108 0.02954 47 ARG A N +2069 C CA . ARG B 47 ? 0.48761 0.31848 0.31788 0.00532 0.00552 0.03097 47 ARG A CA +2070 C C . ARG B 47 ? 0.59349 0.40913 0.40599 0.00112 0.01182 0.03020 47 ARG A C +2071 O O . ARG B 47 ? 0.65050 0.45084 0.44709 -0.00003 0.00708 0.03173 47 ARG A O +2072 C CB . ARG B 47 ? 0.50906 0.35421 0.35368 0.00895 0.00269 0.03070 47 ARG A CB +2073 C CG . ARG B 47 ? 0.49372 0.35051 0.35258 0.01254 -0.00494 0.03152 47 ARG A CG +2074 C CD . ARG B 47 ? 0.48342 0.35309 0.35499 0.01515 -0.00663 0.03089 47 ARG A CD +2075 N NE . ARG B 47 ? 0.48722 0.34796 0.34845 0.01432 -0.01007 0.03144 47 ARG A NE +2076 C CZ . ARG B 47 ? 0.52119 0.37581 0.37712 0.01463 -0.01890 0.03249 47 ARG A CZ +2077 N NH1 . ARG B 47 ? 0.49980 0.35621 0.36001 0.01629 -0.02524 0.03304 47 ARG A NH1 +2078 N NH2 . ARG B 47 ? 0.60553 0.45231 0.45199 0.01345 -0.02164 0.03269 47 ARG A NH2 +2079 N N . LYS B 48 ? 0.58885 0.40865 0.40399 -0.00118 0.02231 0.02750 48 LYS A N +2080 C CA . LYS B 48 ? 0.58851 0.39435 0.38737 -0.00557 0.02961 0.02606 48 LYS A CA +2081 C C . LYS B 48 ? 0.73092 0.51935 0.51192 -0.01106 0.03332 0.02594 48 LYS A C +2082 O O . LYS B 48 ? 0.77207 0.54792 0.53853 -0.01570 0.04067 0.02429 48 LYS A O +2083 C CB . LYS B 48 ? 0.66785 0.48682 0.47852 -0.00524 0.03945 0.02232 48 LYS A CB +2084 C CG . LYS B 48 ? 0.68799 0.52177 0.51379 0.00009 0.03649 0.02226 48 LYS A CG +2085 C CD . LYS B 48 ? 0.82969 0.65387 0.64439 -0.00018 0.03684 0.02239 48 LYS A CD +2086 C CE . LYS B 48 ? 0.84951 0.68623 0.67710 0.00477 0.03354 0.02248 48 LYS A CE +2087 N NZ . LYS B 48 ? 0.84226 0.69580 0.68684 0.00784 0.03969 0.01932 48 LYS A NZ +2088 N N . SER B 49 ? 0.76799 0.55413 0.54854 -0.01077 0.02845 0.02757 49 SER A N +2089 C CA . SER B 49 ? 0.89345 0.66511 0.65920 -0.01614 0.03331 0.02697 49 SER A CA +2090 C C . SER B 49 ? 1.10103 0.84580 0.83852 -0.02067 0.03318 0.02808 49 SER A C +2091 O O . SER B 49 ? 1.20852 0.94306 0.93376 -0.02669 0.04322 0.02563 49 SER A O +2092 C CB . SER B 49 ? 0.76644 0.53949 0.53619 -0.01397 0.02647 0.02891 49 SER A CB +2093 N N . ASP B 50 ? 1.17143 0.90435 0.89816 -0.01803 0.02179 0.03143 50 ASP A N +2094 C CA . ASP B 50 ? 1.26217 0.96918 0.96186 -0.02096 0.01838 0.03309 50 ASP A CA +2095 C C . ASP B 50 ? 1.26546 0.96142 0.95644 -0.01745 0.00476 0.03636 50 ASP A C +2096 O O . ASP B 50 ? 1.26746 0.94976 0.94454 -0.01646 -0.00336 0.03818 50 ASP A O +2097 C CB . ASP B 50 ? 1.29145 0.97799 0.96863 -0.02885 0.02867 0.03139 50 ASP A CB +2098 C CG . ASP B 50 ? 1.30081 0.98639 0.97430 -0.03252 0.03866 0.02870 50 ASP A CG +2099 O OD1 . ASP B 50 ? 1.26657 0.95152 0.93791 -0.03802 0.05115 0.02517 50 ASP A OD1 +2100 O OD2 . ASP B 50 ? 1.26561 0.95161 0.93894 -0.02995 0.03422 0.02973 50 ASP A OD2 +2101 N N . ASP B 57 ? 0.77469 0.52224 0.53113 -0.01109 0.00755 0.03473 57 ASP A N +2102 C CA . ASP B 57 ? 0.88096 0.62986 0.64058 -0.01154 0.00862 0.03450 57 ASP A CA +2103 C C . ASP B 57 ? 0.84348 0.62111 0.63227 -0.00898 0.01143 0.03285 57 ASP A C +2104 O O . ASP B 57 ? 0.86480 0.64736 0.66053 -0.00777 0.01038 0.03289 57 ASP A O +2105 C CB . ASP B 57 ? 0.98975 0.72187 0.73043 -0.02016 0.01896 0.03282 57 ASP A CB +2106 C CG . ASP B 57 ? 1.07028 0.81418 0.81897 -0.02595 0.03186 0.02911 57 ASP A CG +2107 O OD1 . ASP B 57 ? 1.03302 0.79428 0.79812 -0.02295 0.03209 0.02833 57 ASP A OD1 +2108 O OD2 . ASP B 57 ? 1.11803 0.85346 0.85628 -0.03356 0.04183 0.02662 57 ASP A OD2 +2109 N N . GLY B 58 ? 0.73864 0.53380 0.54305 -0.00814 0.01494 0.03136 58 GLY A N +2110 C CA . GLY B 58 ? 0.68749 0.50864 0.51816 -0.00525 0.01680 0.02986 58 GLY A CA +2111 C C . GLY B 58 ? 0.60253 0.43506 0.44186 -0.01006 0.02849 0.02627 58 GLY A C +2112 O O . GLY B 58 ? 0.58304 0.43684 0.44357 -0.00753 0.03001 0.02479 58 GLY A O +2113 N N . ILE B 59 ? 0.59953 0.41863 0.42315 -0.01697 0.03675 0.02444 59 ILE A N +2114 C CA . ILE B 59 ? 0.62907 0.46003 0.46188 -0.02189 0.04817 0.02006 59 ILE A CA +2115 C C . ILE B 59 ? 0.67068 0.51361 0.51336 -0.02066 0.05199 0.01792 59 ILE A C +2116 O O . ILE B 59 ? 0.69379 0.52433 0.52294 -0.02197 0.05252 0.01842 59 ILE A O +2117 C CB . ILE B 59 ? 0.65718 0.46942 0.46953 -0.03054 0.05645 0.01816 59 ILE A CB +2118 C CG1 . ILE B 59 ? 0.61363 0.41284 0.41536 -0.03108 0.05195 0.02049 59 ILE A CG1 +2119 C CG2 . ILE B 59 ? 0.67743 0.50405 0.50127 -0.03591 0.06855 0.01265 59 ILE A CG2 +2120 C CD1 . ILE B 59 ? 0.68044 0.46053 0.46139 -0.04009 0.06032 0.01854 59 ILE A CD1 +2121 N N . CYS B 60 ? 0.56936 0.43559 0.43501 -0.01761 0.05387 0.01570 60 CYS A N +2122 C CA . CYS B 60 ? 0.55151 0.43070 0.42836 -0.01567 0.05757 0.01318 60 CYS A CA +2123 C C . CYS B 60 ? 0.65150 0.54578 0.54130 -0.01882 0.06746 0.00768 60 CYS A C +2124 O O . CYS B 60 ? 0.64335 0.54272 0.53822 -0.02159 0.07036 0.00602 60 CYS A O +2125 C CB . CYS B 60 ? 0.49499 0.38803 0.38733 -0.00799 0.04954 0.01532 60 CYS A CB +2126 S SG . CYS B 60 ? 0.63069 0.51015 0.51198 -0.00410 0.03760 0.02069 60 CYS A SG +2127 N N . GLU B 61 ? 0.69095 0.59257 0.58630 -0.01822 0.07251 0.00450 61 GLU A N +2128 C CA . GLU B 61 ? 0.69002 0.60775 0.59950 -0.02021 0.08144 -0.00158 61 GLU A CA +2129 C C . GLU B 61 ? 0.72136 0.65699 0.64886 -0.01302 0.07904 -0.00282 61 GLU A C +2130 O O . GLU B 61 ? 0.79453 0.72607 0.71874 -0.00860 0.07361 0.00019 61 GLU A O +2131 C CB . GLU B 61 ? 0.81466 0.72240 0.71170 -0.02744 0.09200 -0.00580 61 GLU A CB +2132 C CG . GLU B 61 ? 1.05845 0.95246 0.94141 -0.02673 0.09128 -0.00407 61 GLU A CG +2133 C CD . GLU B 61 ? 1.23302 1.12569 1.11218 -0.03180 0.10271 -0.00988 61 GLU A CD +2134 O OE1 . GLU B 61 ? 1.25651 1.15699 1.14309 -0.02774 0.10379 -0.01174 61 GLU A OE1 +2135 O OE2 . GLU B 61 ? 1.28477 1.16799 1.15300 -0.04002 0.11088 -0.01282 61 GLU A OE2 +2136 N N . ILE B 62 ? 0.72903 0.68390 0.67497 -0.01186 0.08276 -0.00738 62 ILE A N +2137 C CA . ILE B 62 ? 0.64324 0.61446 0.60544 -0.00518 0.08150 -0.00965 62 ILE A CA +2138 C C . ILE B 62 ? 0.59947 0.58323 0.57208 -0.00752 0.09103 -0.01724 62 ILE A C +2139 O O . ILE B 62 ? 0.48662 0.47801 0.46591 -0.01175 0.09561 -0.02081 62 ILE A O +2140 C CB . ILE B 62 ? 0.67327 0.65784 0.65044 0.00077 0.07388 -0.00761 62 ILE A CB +2141 C CG1 . ILE B 62 ? 0.80443 0.77862 0.77345 0.00348 0.06467 -0.00096 62 ILE A CG1 +2142 C CG2 . ILE B 62 ? 0.66815 0.66820 0.66051 0.00742 0.07322 -0.01068 62 ILE A CG2 +2143 C CD1 . ILE B 62 ? 0.77856 0.76424 0.76052 0.01042 0.05752 0.00081 62 ILE A CD1 +2144 N N . HIS B 63 ? 0.56414 0.55016 0.53831 -0.00483 0.09407 -0.02006 63 HIS A N +2145 C CA . HIS B 63 ? 0.61621 0.61764 0.60423 -0.00471 0.10182 -0.02793 63 HIS A CA +2146 C C . HIS B 63 ? 0.56032 0.58024 0.56773 0.00414 0.09610 -0.02919 63 HIS A C +2147 O O . HIS B 63 ? 0.50223 0.51966 0.50847 0.01065 0.08942 -0.02551 63 HIS A O +2148 C CB . HIS B 63 ? 0.71655 0.71037 0.69605 -0.00571 0.10801 -0.03069 63 HIS A CB +2149 C CG . HIS B 63 ? 0.86391 0.84055 0.82486 -0.01520 0.11580 -0.03138 63 HIS A CG +2150 N ND1 . HIS B 63 ? 0.91909 0.90020 0.88252 -0.02184 0.12721 -0.03882 63 HIS A ND1 +2151 C CD2 . HIS B 63 ? 0.90193 0.85610 0.84070 -0.01926 0.11379 -0.02588 63 HIS A CD2 +2152 C CE1 . HIS B 63 ? 0.95709 0.91784 0.89924 -0.03003 0.13232 -0.03760 63 HIS A CE1 +2153 N NE2 . HIS B 63 ? 0.93307 0.87690 0.85969 -0.02829 0.12389 -0.02966 63 HIS A NE2 +2154 N N . VAL B 64 ? 0.46176 0.49937 0.48603 0.00414 0.09869 -0.03458 64 VAL A N +2155 C CA . VAL B 64 ? 0.47468 0.52928 0.51668 0.01268 0.09302 -0.03630 64 VAL A CA +2156 C C . VAL B 64 ? 0.47845 0.53520 0.52295 0.01942 0.09291 -0.03858 64 VAL A C +2157 O O . VAL B 64 ? 0.49409 0.55258 0.54172 0.02719 0.08534 -0.03579 64 VAL A O +2158 C CB . VAL B 64 ? 0.55583 0.62938 0.61544 0.01100 0.09680 -0.04310 64 VAL A CB +2159 C CG1 . VAL B 64 ? 0.56198 0.65259 0.63925 0.02044 0.09130 -0.04608 64 VAL A CG1 +2160 C CG2 . VAL B 64 ? 0.56411 0.63537 0.62146 0.00578 0.09502 -0.03993 64 VAL A CG2 +2161 N N . ALA B 65 ? 0.46979 0.52525 0.51180 0.01629 0.10161 -0.04379 65 ALA A N +2162 C CA . ALA B 65 ? 0.49860 0.55629 0.54331 0.02287 0.10218 -0.04671 65 ALA A CA +2163 C C . ALA B 65 ? 0.55415 0.59461 0.58293 0.02595 0.09641 -0.03954 65 ALA A C +2164 O O . ALA B 65 ? 0.43814 0.48065 0.47000 0.03384 0.09215 -0.03945 65 ALA A O +2165 C CB . ALA B 65 ? 0.48797 0.54753 0.53305 0.01802 0.11366 -0.05423 65 ALA A CB +2166 N N . LYS B 66 ? 0.49699 0.52007 0.50834 0.01994 0.09587 -0.03371 66 LYS A N +2167 C CA . LYS B 66 ? 0.53464 0.54222 0.53154 0.02238 0.09001 -0.02726 66 LYS A CA +2168 C C . LYS B 66 ? 0.55749 0.56825 0.55914 0.02830 0.07971 -0.02227 66 LYS A C +2169 O O . LYS B 66 ? 0.53844 0.54515 0.53692 0.03382 0.07490 -0.01991 66 LYS A O +2170 C CB . LYS B 66 ? 0.55152 0.53999 0.52884 0.01463 0.09156 -0.02296 66 LYS A CB +2171 N N . TYR B 67 ? 0.45759 0.47466 0.46589 0.02677 0.07663 -0.02076 67 TYR A N +2172 C CA . TYR B 67 ? 0.41862 0.44045 0.43312 0.03214 0.06785 -0.01709 67 TYR A CA +2173 C C . TYR B 67 ? 0.46915 0.50267 0.49565 0.04025 0.06581 -0.02066 67 TYR A C +2174 O O . TYR B 67 ? 0.42069 0.45094 0.44502 0.04560 0.05942 -0.01749 67 TYR A O +2175 C CB . TYR B 67 ? 0.41553 0.44416 0.43699 0.02904 0.06646 -0.01640 67 TYR A CB +2176 C CG . TYR B 67 ? 0.36601 0.39810 0.39245 0.03319 0.05804 -0.01245 67 TYR A CG +2177 C CD1 . TYR B 67 ? 0.37812 0.42361 0.41818 0.03905 0.05503 -0.01503 67 TYR A CD1 +2178 C CD2 . TYR B 67 ? 0.37054 0.39227 0.38791 0.03114 0.05308 -0.00653 67 TYR A CD2 +2179 C CE1 . TYR B 67 ? 0.38512 0.43221 0.42810 0.04215 0.04788 -0.01151 67 TYR A CE1 +2180 C CE2 . TYR B 67 ? 0.38819 0.41311 0.41020 0.03429 0.04620 -0.00341 67 TYR A CE2 +2181 C CZ . TYR B 67 ? 0.33362 0.37060 0.36775 0.03944 0.04392 -0.00577 67 TYR A CZ +2182 O OH . TYR B 67 ? 0.36780 0.40607 0.40461 0.04183 0.03762 -0.00266 67 TYR A OH +2183 N N . ALA B 68 ? 0.42544 0.47229 0.46430 0.04124 0.07114 -0.02765 68 ALA A N +2184 C CA . ALA B 68 ? 0.38429 0.44247 0.43494 0.04979 0.06863 -0.03175 68 ALA A CA +2185 C C . ALA B 68 ? 0.41835 0.46689 0.46002 0.05458 0.06784 -0.03098 68 ALA A C +2186 O O . ALA B 68 ? 0.46315 0.51194 0.50615 0.06191 0.06175 -0.02993 68 ALA A O +2187 C CB . ALA B 68 ? 0.40690 0.48167 0.47297 0.04966 0.07496 -0.04033 68 ALA A CB +2188 N N . GLU B 69 ? 0.39529 0.43411 0.42655 0.05029 0.07411 -0.03161 69 GLU A N +2189 C CA . GLU B 69 ? 0.42157 0.45010 0.44306 0.05420 0.07400 -0.03099 69 GLU A CA +2190 C C . GLU B 69 ? 0.51027 0.52556 0.51946 0.05552 0.06628 -0.02347 69 GLU A C +2191 O O . GLU B 69 ? 0.49476 0.50645 0.50121 0.06186 0.06223 -0.02270 69 GLU A O +2192 C CB . GLU B 69 ? 0.44736 0.46688 0.45874 0.04800 0.08259 -0.03290 69 GLU A CB +2193 C CG . GLU B 69 ? 0.62638 0.63445 0.62668 0.05109 0.08372 -0.03273 69 GLU A CG +2194 C CD . GLU B 69 ? 0.86462 0.86417 0.85519 0.04445 0.09301 -0.03532 69 GLU A CD +2195 O OE1 . GLU B 69 ? 0.95998 0.94622 0.93649 0.03719 0.09363 -0.03083 69 GLU A OE1 +2196 O OE2 . GLU B 69 ? 0.95520 0.96104 0.95191 0.04653 0.09963 -0.04211 69 GLU A OE2 +2197 N N . ILE B 70 ? 0.47084 0.47862 0.47241 0.04953 0.06416 -0.01821 70 ILE A N +2198 C CA . ILE B 70 ? 0.44057 0.43668 0.43128 0.04985 0.05732 -0.01174 70 ILE A CA +2199 C C . ILE B 70 ? 0.48625 0.48865 0.48436 0.05602 0.05036 -0.01057 70 ILE A C +2200 O O . ILE B 70 ? 0.47762 0.47264 0.46895 0.05976 0.04628 -0.00835 70 ILE A O +2201 C CB . ILE B 70 ? 0.44873 0.43754 0.43206 0.04279 0.05611 -0.00726 70 ILE A CB +2202 C CG1 . ILE B 70 ? 0.52688 0.50359 0.49705 0.03703 0.06169 -0.00735 70 ILE A CG1 +2203 C CG2 . ILE B 70 ? 0.48711 0.46917 0.46476 0.04363 0.04818 -0.00156 70 ILE A CG2 +2204 C CD1 . ILE B 70 ? 0.61406 0.58678 0.57992 0.03003 0.06315 -0.00567 70 ILE A CD1 +2205 N N . PHE B 71 ? 0.40189 0.41706 0.41296 0.05690 0.04911 -0.01224 71 PHE A N +2206 C CA . PHE B 71 ? 0.42464 0.44437 0.44126 0.06187 0.04240 -0.01082 71 PHE A CA +2207 C C . PHE B 71 ? 0.42737 0.45670 0.45377 0.06963 0.04172 -0.01586 71 PHE A C +2208 O O . PHE B 71 ? 0.46893 0.50258 0.50034 0.07392 0.03627 -0.01541 71 PHE A O +2209 C CB . PHE B 71 ? 0.49587 0.52181 0.51898 0.05828 0.04026 -0.00892 71 PHE A CB +2210 C CG . PHE B 71 ? 0.46161 0.47734 0.47487 0.05226 0.03902 -0.00377 71 PHE A CG +2211 C CD1 . PHE B 71 ? 0.47474 0.48162 0.48006 0.05290 0.03370 0.00064 71 PHE A CD1 +2212 C CD2 . PHE B 71 ? 0.36626 0.38039 0.37734 0.04599 0.04317 -0.00372 71 PHE A CD2 +2213 C CE1 . PHE B 71 ? 0.43803 0.43650 0.43541 0.04801 0.03191 0.00474 71 PHE A CE1 +2214 C CE2 . PHE B 71 ? 0.36782 0.37168 0.36921 0.04139 0.04103 0.00085 71 PHE A CE2 +2215 C CZ . PHE B 71 ? 0.38259 0.37938 0.37795 0.04270 0.03514 0.00493 71 PHE A CZ +2216 N N . GLY B 72 ? 0.45306 0.48518 0.48175 0.07173 0.04690 -0.02084 72 GLY A N +2217 C CA . GLY B 72 ? 0.48590 0.52615 0.52322 0.08027 0.04559 -0.02604 72 GLY A CA +2218 C C . GLY B 72 ? 0.52099 0.57804 0.57494 0.08254 0.04401 -0.03001 72 GLY A C +2219 O O . GLY B 72 ? 0.55846 0.61928 0.61696 0.08946 0.03800 -0.03088 72 GLY A O +2220 N N . LEU B 73 ? 0.48475 0.55096 0.54673 0.07642 0.04929 -0.03249 73 LEU A N +2221 C CA . LEU B 73 ? 0.42808 0.51048 0.50573 0.07684 0.04851 -0.03634 73 LEU A CA +2222 C C . LEU B 73 ? 0.40505 0.50090 0.49504 0.07602 0.05593 -0.04459 73 LEU A C +2223 O O . LEU B 73 ? 0.41107 0.50235 0.49594 0.07234 0.06296 -0.04634 73 LEU A O +2224 C CB . LEU B 73 ? 0.33904 0.42053 0.41536 0.06914 0.04828 -0.03205 73 LEU A CB +2225 C CG . LEU B 73 ? 0.42926 0.49913 0.49506 0.06825 0.04198 -0.02440 73 LEU A CG +2226 C CD1 . LEU B 73 ? 0.41117 0.48152 0.47718 0.06066 0.04302 -0.02151 73 LEU A CD1 +2227 C CD2 . LEU B 73 ? 0.46208 0.53437 0.53123 0.07555 0.03441 -0.02394 73 LEU A CD2 +2228 N N . THR B 74 ? 0.40726 0.51989 0.51360 0.07907 0.05445 -0.05000 74 THR A N +2229 C CA . THR B 74 ? 0.38605 0.51377 0.50604 0.07577 0.06212 -0.05809 74 THR A CA +2230 C C . THR B 74 ? 0.37553 0.50121 0.49206 0.06438 0.06805 -0.05611 74 THR A C +2231 O O . THR B 74 ? 0.39407 0.51142 0.50257 0.06072 0.06442 -0.04937 74 THR A O +2232 C CB . THR B 74 ? 0.36863 0.51544 0.50749 0.08189 0.05811 -0.06456 74 THR A CB +2233 O OG1 . THR B 74 ? 0.38457 0.53376 0.52542 0.07892 0.05352 -0.06090 74 THR A OG1 +2234 C CG2 . THR B 74 ? 0.39964 0.54574 0.53948 0.09398 0.05062 -0.06580 74 THR A CG2 +2235 N N . SER B 75 ? 0.41074 0.54360 0.53298 0.05870 0.07746 -0.06243 75 SER A N +2236 C CA . SER B 75 ? 0.38988 0.51969 0.50764 0.04769 0.08333 -0.06109 75 SER A CA +2237 C C . SER B 75 ? 0.44056 0.58057 0.56801 0.04627 0.07935 -0.06087 75 SER A C +2238 O O . SER B 75 ? 0.38552 0.51722 0.50452 0.03987 0.07900 -0.05555 75 SER A O +2239 C CB . SER B 75 ? 0.41120 0.54698 0.53323 0.04133 0.09482 -0.06880 75 SER A CB +2240 O OG . SER B 75 ? 0.48983 0.60989 0.59641 0.03890 0.09953 -0.06665 75 SER A OG +2241 N N . ALA B 76 ? 0.42163 0.57903 0.56630 0.05269 0.07571 -0.06660 76 ALA A N +2242 C CA . ALA B 76 ? 0.43855 0.60576 0.59248 0.05188 0.07128 -0.06661 76 ALA A CA +2243 C C . ALA B 76 ? 0.44559 0.60012 0.58838 0.05359 0.06283 -0.05724 76 ALA A C +2244 O O . ALA B 76 ? 0.43486 0.58729 0.57524 0.04793 0.06224 -0.05384 76 ALA A O +2245 C CB . ALA B 76 ? 0.41281 0.59982 0.58623 0.05988 0.06744 -0.07445 76 ALA A CB +2246 N N . GLU B 77 ? 0.40364 0.54935 0.53932 0.06118 0.05648 -0.05328 77 GLU A N +2247 C CA A GLU B 77 ? 0.44758 0.58187 0.57326 0.06236 0.04908 -0.04516 77 GLU A CA +2248 C CA B GLU B 77 ? 0.44977 0.58402 0.57542 0.06241 0.04907 -0.04516 77 GLU A CA +2249 C C . GLU B 77 ? 0.41294 0.53142 0.52322 0.05490 0.05189 -0.03855 77 GLU A C +2250 O O . GLU B 77 ? 0.49166 0.60472 0.59719 0.05199 0.04853 -0.03335 77 GLU A O +2251 C CB A GLU B 77 ? 0.50685 0.63504 0.62797 0.07180 0.04199 -0.04315 77 GLU A CB +2252 C CB B GLU B 77 ? 0.50886 0.63703 0.62996 0.07186 0.04209 -0.04323 77 GLU A CB +2253 C CG A GLU B 77 ? 0.57461 0.69665 0.69074 0.07405 0.03380 -0.03731 77 GLU A CG +2254 C CG B GLU B 77 ? 0.55071 0.66880 0.66308 0.07345 0.03440 -0.03609 77 GLU A CG +2255 C CD A GLU B 77 ? 0.58830 0.70095 0.69646 0.08210 0.02746 -0.03489 77 GLU A CD +2256 C CD B GLU B 77 ? 0.59617 0.72415 0.71817 0.07471 0.02955 -0.03717 77 GLU A CD +2257 O OE1 A GLU B 77 ? 0.58927 0.70132 0.69703 0.08711 0.02865 -0.03810 77 GLU A OE1 +2258 O OE1 B GLU B 77 ? 0.63141 0.75195 0.74687 0.07329 0.02523 -0.03159 77 GLU A OE1 +2259 O OE2 A GLU B 77 ? 0.60500 0.71019 0.70665 0.08317 0.02160 -0.02998 77 GLU A OE2 +2260 O OE2 B GLU B 77 ? 0.59699 0.74034 0.73323 0.07698 0.03009 -0.04391 77 GLU A OE2 +2261 N N . ALA B 78 ? 0.40561 0.51635 0.50783 0.05187 0.05787 -0.03894 78 ALA A N +2262 C CA . ALA B 78 ? 0.39543 0.49073 0.48252 0.04491 0.06009 -0.03315 78 ALA A CA +2263 C C . ALA B 78 ? 0.37860 0.47631 0.46717 0.03682 0.06386 -0.03345 78 ALA A C +2264 O O . ALA B 78 ? 0.44499 0.53336 0.52513 0.03341 0.06113 -0.02771 78 ALA A O +2265 C CB . ALA B 78 ? 0.41160 0.49799 0.48934 0.04291 0.06610 -0.03421 78 ALA A CB +2266 N N . SER B 79 ? 0.36681 0.47710 0.46619 0.03367 0.07018 -0.04050 79 SER A N +2267 C CA . SER B 79 ? 0.37930 0.49155 0.47951 0.02540 0.07441 -0.04140 79 SER A CA +2268 C C . SER B 79 ? 0.43903 0.55504 0.54380 0.02664 0.06769 -0.03816 79 SER A C +2269 O O . SER B 79 ? 0.44348 0.55123 0.54044 0.02116 0.06767 -0.03405 79 SER A O +2270 C CB . SER B 79 ? 0.45031 0.57768 0.56337 0.02198 0.08244 -0.05067 79 SER A CB +2271 O OG . SER B 79 ? 0.59621 0.72363 0.70801 0.01292 0.08743 -0.05171 79 SER A OG +2272 N N . LYS B 80 ? 0.40059 0.52809 0.51714 0.03398 0.06181 -0.04007 80 LYS A N +2273 C CA . LYS B 80 ? 0.40519 0.53498 0.52488 0.03562 0.05507 -0.03683 80 LYS A CA +2274 C C . LYS B 80 ? 0.44124 0.55493 0.54699 0.03555 0.05031 -0.02838 80 LYS A C +2275 O O . LYS B 80 ? 0.46630 0.57613 0.56887 0.03171 0.04891 -0.02495 80 LYS A O +2276 C CB . LYS B 80 ? 0.41266 0.55427 0.54423 0.04439 0.04892 -0.04005 80 LYS A CB +2277 C CG . LYS B 80 ? 0.43332 0.57228 0.56362 0.04793 0.04062 -0.03532 80 LYS A CG +2278 N N . ASP B 81 ? 0.44417 0.54854 0.54171 0.03971 0.04787 -0.02532 81 ASP A N +2279 C CA . ASP B 81 ? 0.40732 0.49790 0.49304 0.03978 0.04321 -0.01811 81 ASP A CA +2280 C C . ASP B 81 ? 0.34380 0.42355 0.41902 0.03242 0.04667 -0.01492 81 ASP A C +2281 O O . ASP B 81 ? 0.42156 0.49510 0.49209 0.03074 0.04321 -0.01040 81 ASP A O +2282 C CB . ASP B 81 ? 0.37699 0.45969 0.45558 0.04487 0.04076 -0.01623 81 ASP A CB +2283 C CG . ASP B 81 ? 0.47194 0.56084 0.55700 0.05286 0.03549 -0.01790 81 ASP A CG +2284 O OD1 . ASP B 81 ? 0.40986 0.50843 0.50437 0.05472 0.03267 -0.01982 81 ASP A OD1 +2285 O OD2 . ASP B 81 ? 0.43111 0.51386 0.51047 0.05728 0.03395 -0.01722 81 ASP A OD2 +2286 N N . ILE B 82 ? 0.40216 0.47873 0.47293 0.02811 0.05343 -0.01744 82 ILE A N +2287 C CA . ILE B 82 ? 0.38609 0.44953 0.44403 0.02138 0.05645 -0.01444 82 ILE A CA +2288 C C . ILE B 82 ? 0.41929 0.48533 0.47966 0.01616 0.05794 -0.01479 82 ILE A C +2289 O O . ILE B 82 ? 0.44825 0.50366 0.49949 0.01338 0.05575 -0.01027 82 ILE A O +2290 C CB . ILE B 82 ? 0.39530 0.45385 0.44679 0.01772 0.06392 -0.01761 82 ILE A CB +2291 C CG1 . ILE B 82 ? 0.39499 0.44639 0.43988 0.02228 0.06187 -0.01579 82 ILE A CG1 +2292 C CG2 . ILE B 82 ? 0.44213 0.48763 0.48037 0.00968 0.06811 -0.01587 82 ILE A CG2 +2293 C CD1 . ILE B 82 ? 0.48994 0.54114 0.53300 0.02064 0.06929 -0.02055 82 ILE A CD1 +2294 N N . ARG B 83 ? 0.49472 0.57492 0.56751 0.01494 0.06144 -0.02044 83 ARG A N +2295 C CA A ARG B 83 ? 0.46294 0.54598 0.53812 0.00950 0.06332 -0.02130 83 ARG A CA +2296 C CA B ARG B 83 ? 0.46541 0.54840 0.54054 0.00950 0.06332 -0.02129 83 ARG A CA +2297 C C . ARG B 83 ? 0.50990 0.59117 0.58546 0.01211 0.05601 -0.01639 83 ARG A C +2298 O O . ARG B 83 ? 0.43481 0.50723 0.50266 0.00801 0.05576 -0.01321 83 ARG A O +2299 C CB A ARG B 83 ? 0.48157 0.58251 0.57224 0.00851 0.06741 -0.02882 83 ARG A CB +2300 C CB B ARG B 83 ? 0.48223 0.58304 0.57277 0.00845 0.06747 -0.02882 83 ARG A CB +2301 C CG A ARG B 83 ? 0.52918 0.63277 0.62022 0.00355 0.07659 -0.03489 83 ARG A CG +2302 C CG B ARG B 83 ? 0.53117 0.63344 0.62087 0.00230 0.07706 -0.03461 83 ARG A CG +2303 C CD A ARG B 83 ? 0.55424 0.67517 0.66020 0.00016 0.08120 -0.04255 83 ARG A CD +2304 C CD B ARG B 83 ? 0.55002 0.67192 0.65698 0.00095 0.08086 -0.04275 83 ARG A CD +2305 N NE A ARG B 83 ? 0.58884 0.70633 0.68935 -0.00936 0.09131 -0.04677 83 ARG A NE +2306 N NE B ARG B 83 ? 0.51366 0.64884 0.63334 0.00803 0.07974 -0.04762 83 ARG A NE +2307 C CZ A ARG B 83 ? 0.60902 0.71361 0.69664 -0.01717 0.09447 -0.04408 83 ARG A CZ +2308 C CZ B ARG B 83 ? 0.46629 0.61471 0.59943 0.01523 0.07329 -0.04936 83 ARG A CZ +2309 N NH1 A ARG B 83 ? 0.68788 0.78318 0.76831 -0.01606 0.08812 -0.03739 83 ARG A NH1 +2310 N NH1 B ARG B 83 ? 0.37968 0.53844 0.52285 0.02204 0.07221 -0.05402 83 ARG A NH1 +2311 N NH2 A ARG B 83 ? 0.57238 0.67263 0.65364 -0.02614 0.10416 -0.04835 83 ARG A NH2 +2312 N NH2 B ARG B 83 ? 0.42762 0.57803 0.56335 0.01581 0.06779 -0.04657 83 ARG A NH2 +2313 N N . GLN B 84 ? 0.46023 0.54902 0.54399 0.01895 0.05012 -0.01593 84 GLN A N +2314 C CA A GLN B 84 ? 0.48127 0.56908 0.56597 0.02122 0.04378 -0.01197 84 GLN A CA +2315 C CA B GLN B 84 ? 0.47728 0.56503 0.56192 0.02110 0.04385 -0.01197 84 GLN A CA +2316 C C . GLN B 84 ? 0.51715 0.59016 0.58956 0.02116 0.04045 -0.00579 84 GLN A C +2317 O O . GLN B 84 ? 0.46219 0.53088 0.53203 0.01965 0.03790 -0.00272 84 GLN A O +2318 C CB A GLN B 84 ? 0.51310 0.61008 0.60696 0.02834 0.03857 -0.01314 84 GLN A CB +2319 C CB B GLN B 84 ? 0.51254 0.60961 0.60652 0.02812 0.03855 -0.01309 84 GLN A CB +2320 C CG A GLN B 84 ? 0.53632 0.63093 0.62982 0.03094 0.03220 -0.00913 84 GLN A CG +2321 C CG B GLN B 84 ? 0.54781 0.64476 0.64332 0.02958 0.03302 -0.00998 84 GLN A CG +2322 C CD A GLN B 84 ? 0.56746 0.66801 0.66676 0.03783 0.02720 -0.01026 84 GLN A CD +2323 C CD B GLN B 84 ? 0.57145 0.67021 0.66862 0.02394 0.03526 -0.01046 84 GLN A CD +2324 O OE1 A GLN B 84 ? 0.56287 0.66035 0.65918 0.04201 0.02594 -0.01005 84 GLN A OE1 +2325 O OE1 B GLN B 84 ? 0.54882 0.63845 0.63883 0.02138 0.03425 -0.00644 84 GLN A OE1 +2326 N NE2 A GLN B 84 ? 0.60288 0.71073 0.70927 0.03901 0.02421 -0.01150 84 GLN A NE2 +2327 N NE2 B GLN B 84 ? 0.62675 0.73739 0.73350 0.02203 0.03828 -0.01576 84 GLN A NE2 +2328 N N . ALA B 85 ? 0.38360 0.44904 0.44871 0.02294 0.04026 -0.00424 85 ALA A N +2329 C CA . ALA B 85 ? 0.38275 0.43526 0.43717 0.02308 0.03656 0.00102 85 ALA A CA +2330 C C . ALA B 85 ? 0.37458 0.41639 0.41888 0.01734 0.03918 0.00260 85 ALA A C +2331 O O . ALA B 85 ? 0.38348 0.41768 0.42248 0.01704 0.03536 0.00634 85 ALA A O +2332 C CB . ALA B 85 ? 0.38097 0.42824 0.43000 0.02626 0.03557 0.00193 85 ALA A CB +2333 N N . LEU B 86 ? 0.41657 0.45715 0.45766 0.01273 0.04573 -0.00052 86 LEU A N +2334 C CA . LEU B 86 ? 0.47140 0.49918 0.50015 0.00698 0.04835 0.00094 86 LEU A CA +2335 C C . LEU B 86 ? 0.53130 0.56048 0.56248 0.00453 0.04758 0.00147 86 LEU A C +2336 O O . LEU B 86 ? 0.51397 0.53140 0.53552 0.00310 0.04507 0.00493 86 LEU A O +2337 C CB . LEU B 86 ? 0.51340 0.53891 0.53729 0.00174 0.05651 -0.00308 86 LEU A CB +2338 C CG . LEU B 86 ? 0.50348 0.52117 0.51894 0.00265 0.05784 -0.00273 86 LEU A CG +2339 C CD1 . LEU B 86 ? 0.60032 0.61590 0.61112 -0.00334 0.06692 -0.00733 86 LEU A CD1 +2340 C CD2 . LEU B 86 ? 0.52591 0.52692 0.52686 0.00325 0.05273 0.00278 86 LEU A CD2 +2341 N N . LYS B 87 ? 0.54874 0.59194 0.59255 0.00433 0.04931 -0.00209 87 LYS A N +2342 C CA . LYS B 87 ? 0.61372 0.65881 0.66035 0.00225 0.04832 -0.00163 87 LYS A CA +2343 C C . LYS B 87 ? 0.57787 0.61982 0.62458 0.00670 0.04095 0.00298 87 LYS A C +2344 O O . LYS B 87 ? 0.56407 0.59805 0.60492 0.00501 0.03928 0.00548 87 LYS A O +2345 C CB . LYS B 87 ? 0.67742 0.73928 0.73860 0.00197 0.05050 -0.00649 87 LYS A CB +2346 C CG . LYS B 87 ? 0.75934 0.82681 0.82290 -0.00338 0.05848 -0.01229 87 LYS A CG +2347 C CD . LYS B 87 ? 0.78415 0.86876 0.86289 -0.00376 0.05954 -0.01726 87 LYS A CD +2348 C CE . LYS B 87 ? 0.79375 0.88641 0.87722 -0.00918 0.06777 -0.02415 87 LYS A CE +2349 N N . SER B 88 ? 0.46175 0.50951 0.51472 0.01234 0.03671 0.00380 88 SER A N +2350 C CA . SER B 88 ? 0.45196 0.49800 0.50601 0.01618 0.03046 0.00735 88 SER A CA +2351 C C . SER B 88 ? 0.32718 0.35963 0.37019 0.01612 0.02761 0.01121 88 SER A C +2352 O O . SER B 88 ? 0.42488 0.45543 0.46868 0.01840 0.02292 0.01369 88 SER A O +2353 C CB . SER B 88 ? 0.60211 0.65535 0.66288 0.02147 0.02741 0.00696 88 SER A CB +2354 O OG . SER B 88 ? 0.73568 0.78760 0.79759 0.02438 0.02219 0.00975 88 SER A OG +2355 N N . PHE B 89 ? 0.41167 0.43469 0.44448 0.01373 0.03014 0.01143 89 PHE A N +2356 C CA . PHE B 89 ? 0.41022 0.41972 0.43190 0.01398 0.02656 0.01485 89 PHE A CA +2357 C C . PHE B 89 ? 0.51056 0.51269 0.52702 0.01160 0.02581 0.01612 89 PHE A C +2358 O O . PHE B 89 ? 0.43835 0.43148 0.44869 0.01330 0.02102 0.01884 89 PHE A O +2359 C CB . PHE B 89 ? 0.43973 0.43949 0.45012 0.01184 0.02940 0.01469 89 PHE A CB +2360 C CG . PHE B 89 ? 0.43104 0.42917 0.43989 0.01543 0.02612 0.01608 89 PHE A CG +2361 C CD1 . PHE B 89 ? 0.43530 0.42717 0.44049 0.01807 0.01981 0.01913 89 PHE A CD1 +2362 C CD2 . PHE B 89 ? 0.43519 0.43802 0.44623 0.01606 0.02943 0.01392 89 PHE A CD2 +2363 C CE1 . PHE B 89 ? 0.56139 0.55169 0.56484 0.02067 0.01702 0.02011 89 PHE A CE1 +2364 C CE2 . PHE B 89 ? 0.40893 0.40905 0.41728 0.01905 0.02663 0.01520 89 PHE A CE2 +2365 C CZ . PHE B 89 ? 0.44912 0.44291 0.45346 0.02102 0.02054 0.01834 89 PHE A CZ +2366 N N . ALA B 90 ? 0.46249 0.46824 0.48127 0.00781 0.03030 0.01387 90 ALA A N +2367 C CA . ALA B 90 ? 0.51622 0.51431 0.52933 0.00539 0.02996 0.01491 90 ALA A CA +2368 C C . ALA B 90 ? 0.47380 0.47355 0.49217 0.00975 0.02369 0.01726 90 ALA A C +2369 O O . ALA B 90 ? 0.44927 0.46077 0.47942 0.01243 0.02213 0.01666 90 ALA A O +2370 C CB . ALA B 90 ? 0.45757 0.46263 0.47537 0.00073 0.03568 0.01162 90 ALA A CB +2371 N N . GLY B 91 ? 0.48819 0.47546 0.49722 0.01062 0.01996 0.01967 91 GLY A N +2372 C CA . GLY B 91 ? 0.50449 0.49280 0.51836 0.01446 0.01449 0.02122 91 GLY A CA +2373 C C . GLY B 91 ? 0.53716 0.52906 0.55620 0.01922 0.00922 0.02237 91 GLY A C +2374 O O . GLY B 91 ? 0.51761 0.51060 0.54107 0.02223 0.00489 0.02311 91 GLY A O +2375 N N . LYS B 92 ? 0.45157 0.44532 0.47025 0.01979 0.00969 0.02222 92 LYS A N +2376 C CA . LYS B 92 ? 0.39336 0.39077 0.41685 0.02358 0.00519 0.02297 92 LYS A CA +2377 C C . LYS B 92 ? 0.37186 0.35798 0.38626 0.02520 0.00031 0.02463 92 LYS A C +2378 O O . LYS B 92 ? 0.41272 0.38743 0.41497 0.02329 0.00117 0.02531 92 LYS A O +2379 C CB . LYS B 92 ? 0.41156 0.41571 0.43855 0.02382 0.00753 0.02197 92 LYS A CB +2380 C CG . LYS B 92 ? 0.43013 0.44646 0.46754 0.02371 0.01048 0.02009 92 LYS A CG +2381 C CD . LYS B 92 ? 0.42961 0.45212 0.47127 0.02594 0.01037 0.01938 92 LYS A CD +2382 C CE . LYS B 92 ? 0.46320 0.49641 0.51473 0.02714 0.01101 0.01784 92 LYS A CE +2383 N NZ . LYS B 92 ? 0.50518 0.54233 0.55874 0.02963 0.01080 0.01704 92 LYS A NZ +2384 N N . GLU B 93 ? 0.37741 0.36660 0.39754 0.02854 -0.00483 0.02493 93 GLU A N +2385 C CA . GLU B 93 ? 0.36473 0.34522 0.37866 0.03082 -0.01071 0.02588 93 GLU A CA +2386 C C . GLU B 93 ? 0.39295 0.37902 0.41231 0.03282 -0.01384 0.02548 93 GLU A C +2387 O O . GLU B 93 ? 0.41478 0.41114 0.44337 0.03289 -0.01204 0.02453 93 GLU A O +2388 C CB . GLU B 93 ? 0.38356 0.36186 0.39963 0.03314 -0.01473 0.02580 93 GLU A CB +2389 C CG . GLU B 93 ? 0.42603 0.39745 0.43557 0.03095 -0.01172 0.02619 93 GLU A CG +2390 C CD . GLU B 93 ? 0.62446 0.58830 0.63101 0.03390 -0.01679 0.02643 93 GLU A CD +2391 O OE1 . GLU B 93 ? 0.74392 0.71046 0.75495 0.03380 -0.01538 0.02588 93 GLU A OE1 +2392 O OE2 . GLU B 93 ? 0.68125 0.63637 0.68098 0.03664 -0.02253 0.02699 93 GLU A OE2 +2393 N N . VAL B 94 ? 0.33858 0.31682 0.35112 0.03428 -0.01876 0.02609 94 VAL A N +2394 C CA . VAL B 94 ? 0.36311 0.34585 0.38020 0.03581 -0.02232 0.02538 94 VAL A CA +2395 C C . VAL B 94 ? 0.41794 0.39895 0.43734 0.03900 -0.02943 0.02458 94 VAL A C +2396 O O . VAL B 94 ? 0.43651 0.40694 0.44718 0.04029 -0.03283 0.02540 94 VAL A O +2397 C CB . VAL B 94 ? 0.35579 0.33190 0.36309 0.03442 -0.02161 0.02627 94 VAL A CB +2398 C CG1 . VAL B 94 ? 0.37162 0.33264 0.36399 0.03392 -0.02351 0.02768 94 VAL A CG1 +2399 C CG2 . VAL B 94 ? 0.34569 0.32583 0.35694 0.03553 -0.02540 0.02538 94 VAL A CG2 +2400 N N . VAL B 95 ? 0.32863 0.31974 0.35957 0.04026 -0.03160 0.02262 95 VAL A N +2401 C CA . VAL B 95 ? 0.37859 0.37177 0.41578 0.04350 -0.03786 0.02072 95 VAL A CA +2402 C C . VAL B 95 ? 0.43926 0.43447 0.47811 0.04408 -0.04237 0.01926 95 VAL A C +2403 O O . VAL B 95 ? 0.38420 0.38675 0.42829 0.04201 -0.03973 0.01831 95 VAL A O +2404 C CB . VAL B 95 ? 0.41836 0.42263 0.46910 0.04396 -0.03603 0.01865 95 VAL A CB +2405 C CG1 . VAL B 95 ? 0.38897 0.39622 0.44731 0.04763 -0.04235 0.01592 95 VAL A CG1 +2406 C CG2 . VAL B 95 ? 0.47467 0.47666 0.52318 0.04299 -0.03157 0.02006 95 VAL A CG2 +2407 N N . PHE B 96 ? 0.41863 0.40661 0.45224 0.04687 -0.04942 0.01894 96 PHE A N +2408 C CA . PHE B 96 ? 0.44120 0.43054 0.47592 0.04755 -0.05482 0.01723 96 PHE A CA +2409 C C . PHE B 96 ? 0.48494 0.48366 0.53321 0.05073 -0.06044 0.01323 96 PHE A C +2410 O O . PHE B 96 ? 0.46179 0.45868 0.51203 0.05432 -0.06385 0.01250 96 PHE A O +2411 C CB . PHE B 96 ? 0.43158 0.40589 0.45034 0.04850 -0.05958 0.01922 96 PHE A CB +2412 C CG . PHE B 96 ? 0.41672 0.38226 0.42254 0.04497 -0.05366 0.02237 96 PHE A CG +2413 C CD1 . PHE B 96 ? 0.42723 0.39528 0.43197 0.04211 -0.05056 0.02255 96 PHE A CD1 +2414 C CD2 . PHE B 96 ? 0.45526 0.41019 0.45020 0.04430 -0.05068 0.02474 96 PHE A CD2 +2415 C CE1 . PHE B 96 ? 0.42479 0.38567 0.41884 0.03929 -0.04491 0.02484 96 PHE A CE1 +2416 C CE2 . PHE B 96 ? 0.47330 0.42164 0.45785 0.04073 -0.04453 0.02678 96 PHE A CE2 +2417 C CZ . PHE B 96 ? 0.45832 0.41003 0.44295 0.03855 -0.04174 0.02675 96 PHE A CZ +2418 N N . TYR B 97 ? 0.59378 0.60213 0.65097 0.04933 -0.06138 0.01028 97 TYR A N +2419 C CA . TYR B 97 ? 0.65449 0.67479 0.72722 0.05129 -0.06521 0.00538 97 TYR A CA +2420 C C . TYR B 97 ? 0.62385 0.64390 0.69725 0.05357 -0.07393 0.00269 97 TYR A C +2421 O O . TYR B 97 ? 0.71375 0.72713 0.77734 0.05190 -0.07546 0.00425 97 TYR A O +2422 C CB . TYR B 97 ? 0.63165 0.66443 0.71552 0.04709 -0.05882 0.00302 97 TYR A CB +2423 C CG . TYR B 97 ? 0.65298 0.68809 0.73939 0.04581 -0.05180 0.00443 97 TYR A CG +2424 C CD1 . TYR B 97 ? 0.64757 0.67772 0.72531 0.04300 -0.04564 0.00814 97 TYR A CD1 +2425 C CD2 . TYR B 97 ? 0.73056 0.77293 0.82818 0.04759 -0.05154 0.00173 97 TYR A CD2 +2426 C CE1 . TYR B 97 ? 0.60967 0.64216 0.68980 0.04196 -0.03995 0.00915 97 TYR A CE1 +2427 C CE2 . TYR B 97 ? 0.76702 0.81084 0.86613 0.04620 -0.04538 0.00302 97 TYR A CE2 +2428 C CZ . TYR B 97 ? 0.68630 0.72524 0.77662 0.04336 -0.03985 0.00675 97 TYR A CZ +2429 O OH . TYR B 97 ? 0.75130 0.79197 0.84326 0.04210 -0.03441 0.00774 97 TYR A OH +2430 N N . TYR B 109 ? 0.84501 0.85695 0.92608 0.06792 -0.07605 0.00281 109 TYR A N +2431 C CA . TYR B 109 ? 0.86311 0.86812 0.93257 0.06295 -0.06868 0.00757 109 TYR A CA +2432 C C . TYR B 109 ? 0.81900 0.80577 0.86994 0.06420 -0.07019 0.01165 109 TYR A C +2433 O O . TYR B 109 ? 0.82698 0.80692 0.87483 0.06811 -0.07356 0.01153 109 TYR A O +2434 C CB . TYR B 109 ? 0.85243 0.86605 0.93000 0.05968 -0.06021 0.00757 109 TYR A CB +2435 N N . GLU B 110 ? 0.61892 0.59717 0.65689 0.06064 -0.06738 0.01499 110 GLU A N +2436 C CA . GLU B 110 ? 0.57011 0.53092 0.58938 0.05990 -0.06654 0.01873 110 GLU A CA +2437 C C . GLU B 110 ? 0.51917 0.48107 0.53510 0.05422 -0.05685 0.02118 110 GLU A C +2438 O O . GLU B 110 ? 0.42635 0.39318 0.44361 0.05119 -0.05374 0.02148 110 GLU A O +2439 C CB . GLU B 110 ? 0.68804 0.63587 0.69319 0.06102 -0.07279 0.01986 110 GLU A CB +2440 C CG . GLU B 110 ? 0.81850 0.75597 0.81762 0.06715 -0.08294 0.01879 110 GLU A CG +2441 C CD . GLU B 110 ? 0.94705 0.86758 0.92741 0.06734 -0.08812 0.02078 110 GLU A CD +2442 O OE1 . GLU B 110 ? 1.02633 0.92845 0.98977 0.06935 -0.09163 0.02263 110 GLU A OE1 +2443 O OE2 . GLU B 110 ? 0.97659 0.90098 0.95778 0.06514 -0.08840 0.02053 110 GLU A OE2 +2444 N N . SER B 111 ? 0.44981 0.40693 0.46120 0.05289 -0.05233 0.02266 111 SER A N +2445 C CA . SER B 111 ? 0.45284 0.41237 0.46265 0.04785 -0.04349 0.02425 111 SER A CA +2446 C C . SER B 111 ? 0.48712 0.43047 0.47853 0.04521 -0.04110 0.02679 111 SER A C +2447 O O . SER B 111 ? 0.47557 0.40537 0.45579 0.04691 -0.04446 0.02758 111 SER A O +2448 C CB . SER B 111 ? 0.51551 0.48397 0.53566 0.04725 -0.03908 0.02338 111 SER A CB +2449 O OG . SER B 111 ? 0.53440 0.50687 0.55465 0.04278 -0.03129 0.02436 111 SER A OG +2450 N N . PHE B 112 ? 0.38031 0.32454 0.36814 0.04096 -0.03500 0.02776 112 PHE A N +2451 C CA . PHE B 112 ? 0.38350 0.31360 0.35450 0.03741 -0.03139 0.02948 112 PHE A CA +2452 C C . PHE B 112 ? 0.42943 0.36674 0.40402 0.03282 -0.02226 0.02927 112 PHE A C +2453 O O . PHE B 112 ? 0.41513 0.36548 0.40081 0.03235 -0.01957 0.02841 112 PHE A O +2454 C CB . PHE B 112 ? 0.38121 0.30276 0.34159 0.03699 -0.03392 0.03030 112 PHE A CB +2455 C CG . PHE B 112 ? 0.43582 0.34953 0.39142 0.04145 -0.04362 0.03024 112 PHE A CG +2456 C CD1 . PHE B 112 ? 0.48062 0.40619 0.44985 0.04491 -0.04897 0.02846 112 PHE A CD1 +2457 C CD2 . PHE B 112 ? 0.44643 0.34034 0.38321 0.04202 -0.04752 0.03163 112 PHE A CD2 +2458 C CE1 . PHE B 112 ? 0.48743 0.40720 0.45359 0.04920 -0.05838 0.02770 112 PHE A CE1 +2459 C CE2 . PHE B 112 ? 0.54242 0.42892 0.47460 0.04676 -0.05745 0.03131 112 PHE A CE2 +2460 C CZ . PHE B 112 ? 0.53122 0.43158 0.47905 0.05053 -0.06308 0.02917 112 PHE A CZ +2461 N N . PRO B 113 ? 0.38407 0.31275 0.34894 0.02932 -0.01749 0.02974 113 PRO A N +2462 C CA . PRO B 113 ? 0.38013 0.31532 0.34756 0.02467 -0.00892 0.02889 113 PRO A CA +2463 C C . PRO B 113 ? 0.38025 0.31334 0.34211 0.02277 -0.00649 0.02893 113 PRO A C +2464 O O . PRO B 113 ? 0.43048 0.34979 0.37849 0.02258 -0.00915 0.03003 113 PRO A O +2465 C CB . PRO B 113 ? 0.44840 0.37210 0.40421 0.02089 -0.00498 0.02901 113 PRO A CB +2466 C CG . PRO B 113 ? 0.48203 0.38735 0.42250 0.02315 -0.01147 0.03061 113 PRO A CG +2467 C CD . PRO B 113 ? 0.43645 0.34860 0.38718 0.02941 -0.01979 0.03068 113 PRO A CD +2468 N N . TRP B 114 ? 0.40262 0.34872 0.37469 0.02161 -0.00166 0.02761 114 TRP A N +2469 C CA . TRP B 114 ? 0.42494 0.36972 0.39243 0.01996 0.00141 0.02726 114 TRP A CA +2470 C C . TRP B 114 ? 0.44405 0.37607 0.39659 0.01511 0.00681 0.02693 114 TRP A C +2471 O O . TRP B 114 ? 0.41405 0.33457 0.35401 0.01401 0.00636 0.02766 114 TRP A O +2472 C CB . TRP B 114 ? 0.39740 0.35815 0.37856 0.02015 0.00558 0.02552 114 TRP A CB +2473 C CG . TRP B 114 ? 0.36115 0.33182 0.35338 0.02399 0.00130 0.02569 114 TRP A CG +2474 C CD1 . TRP B 114 ? 0.42111 0.40323 0.42609 0.02578 0.00046 0.02503 114 TRP A CD1 +2475 C CD2 . TRP B 114 ? 0.37075 0.34010 0.36128 0.02576 -0.00199 0.02626 114 TRP A CD2 +2476 N NE1 . TRP B 114 ? 0.41872 0.40617 0.42958 0.02833 -0.00299 0.02508 114 TRP A NE1 +2477 C CE2 . TRP B 114 ? 0.39258 0.37266 0.39503 0.02833 -0.00460 0.02579 114 TRP A CE2 +2478 C CE3 . TRP B 114 ? 0.37517 0.33428 0.35424 0.02505 -0.00300 0.02704 114 TRP A CE3 +2479 C CZ2 . TRP B 114 ? 0.38186 0.36329 0.38547 0.02986 -0.00773 0.02587 114 TRP A CZ2 +2480 C CZ3 . TRP B 114 ? 0.39467 0.35560 0.37540 0.02696 -0.00659 0.02728 114 TRP A CZ3 +2481 C CH2 . TRP B 114 ? 0.36665 0.33870 0.35960 0.02919 -0.00884 0.02663 114 TRP A CH2 +2482 N N . PHE B 115 ? 0.41772 0.35127 0.37098 0.01162 0.01232 0.02557 115 PHE A N +2483 C CA . PHE B 115 ? 0.37472 0.29710 0.31460 0.00580 0.01884 0.02447 115 PHE A CA +2484 C C . PHE B 115 ? 0.38450 0.29346 0.31331 0.00434 0.01721 0.02561 115 PHE A C +2485 O O . PHE B 115 ? 0.47196 0.38616 0.40868 0.00707 0.01370 0.02618 115 PHE A O +2486 C CB . PHE B 115 ? 0.40280 0.33790 0.35227 0.00204 0.02726 0.02110 115 PHE A CB +2487 C CG . PHE B 115 ? 0.44786 0.39492 0.40678 0.00328 0.02989 0.01933 115 PHE A CG +2488 C CD1 . PHE B 115 ? 0.50936 0.45311 0.46508 0.00626 0.02614 0.02084 115 PHE A CD1 +2489 C CD2 . PHE B 115 ? 0.46539 0.42674 0.43612 0.00153 0.03598 0.01582 115 PHE A CD2 +2490 C CE1 . PHE B 115 ? 0.54967 0.50322 0.51300 0.00758 0.02870 0.01914 115 PHE A CE1 +2491 C CE2 . PHE B 115 ? 0.53152 0.50318 0.51049 0.00341 0.03806 0.01388 115 PHE A CE2 +2492 C CZ . PHE B 115 ? 0.52808 0.49519 0.50280 0.00648 0.03450 0.01571 115 PHE A CZ +2493 N N . ILE B 116 ? 0.42994 0.32073 0.33956 -0.00018 0.02018 0.02575 116 ILE A N +2494 C CA . ILE B 116 ? 0.44322 0.31811 0.33893 -0.00217 0.01931 0.02670 116 ILE A CA +2495 C C . ILE B 116 ? 0.53037 0.40261 0.42064 -0.00990 0.02906 0.02407 116 ILE A C +2496 O O . ILE B 116 ? 0.50278 0.36161 0.38093 -0.01257 0.02965 0.02450 116 ILE A O +2497 C CB . ILE B 116 ? 0.47098 0.32284 0.34540 -0.00092 0.01337 0.02921 116 ILE A CB +2498 C CG1 . ILE B 116 ? 0.51645 0.35650 0.37568 -0.00599 0.01865 0.02852 116 ILE A CG1 +2499 C CG2 . ILE B 116 ? 0.50884 0.36524 0.39083 0.00679 0.00314 0.03114 116 ILE A CG2 +2500 C CD1 . ILE B 116 ? 0.52888 0.34167 0.36226 -0.00621 0.01371 0.03083 116 ILE A CD1 +2501 N N . LYS B 117 ? 0.45006 0.33507 0.34941 -0.01353 0.03673 0.02095 117 LYS A N +2502 C CA . LYS B 117 ? 0.42713 0.31487 0.32629 -0.02094 0.04640 0.01729 117 LYS A CA +2503 C C . LYS B 117 ? 0.53606 0.44815 0.45708 -0.02020 0.05037 0.01403 117 LYS A C +2504 O O . LYS B 117 ? 0.47470 0.39531 0.40402 -0.01567 0.04752 0.01456 117 LYS A O +2505 C CB . LYS B 117 ? 0.50396 0.37327 0.38221 -0.02831 0.05328 0.01588 117 LYS A CB +2506 C CG . LYS B 117 ? 0.59502 0.46962 0.47575 -0.02907 0.05720 0.01401 117 LYS A CG +2507 C CD . LYS B 117 ? 0.69195 0.55084 0.55407 -0.03779 0.06630 0.01139 117 LYS A CD +2508 C CE . LYS B 117 ? 0.84655 0.71186 0.71241 -0.03846 0.07088 0.00899 117 LYS A CE +2509 N NZ . LYS B 117 ? 0.85257 0.74429 0.74280 -0.03787 0.07575 0.00461 117 LYS A NZ +2510 N N . PRO B 118 ? 0.48961 0.41302 0.42013 -0.02420 0.05631 0.01057 118 PRO A N +2511 C CA . PRO B 118 ? 0.49048 0.43641 0.44104 -0.02318 0.05971 0.00692 118 PRO A CA +2512 C C . PRO B 118 ? 0.40112 0.34686 0.34858 -0.02571 0.06544 0.00420 118 PRO A C +2513 O O . PRO B 118 ? 0.45764 0.38747 0.38800 -0.03145 0.07035 0.00350 118 PRO A O +2514 C CB . PRO B 118 ? 0.52031 0.47448 0.47748 -0.02848 0.06544 0.00325 118 PRO A CB +2515 C CG . PRO B 118 ? 0.44251 0.38036 0.38609 -0.02995 0.06255 0.00633 118 PRO A CG +2516 C CD . PRO B 118 ? 0.52848 0.44426 0.45142 -0.02985 0.06001 0.00955 118 PRO A CD +2517 N N . ALA B 119 ? 0.45893 0.42108 0.42182 -0.02123 0.06468 0.00269 119 ALA A N +2518 C CA . ALA B 119 ? 0.47259 0.43665 0.43468 -0.02331 0.07071 -0.00066 119 ALA A CA +2519 C C . ALA B 119 ? 0.53496 0.50535 0.50018 -0.03087 0.08088 -0.00685 119 ALA A C +2520 O O . ALA B 119 ? 0.54141 0.52294 0.51721 -0.03251 0.08238 -0.00923 119 ALA A O +2521 C CB . ALA B 119 ? 0.45147 0.43140 0.42930 -0.01631 0.06734 -0.00114 119 ALA A CB +2522 N N . HIS B 120 ? 0.53499 0.49827 0.49090 -0.03587 0.08819 -0.00982 120 HIS A N +2523 C CA . HIS B 120 ? 0.55922 0.52923 0.51860 -0.04367 0.09889 -0.01671 120 HIS A CA +2524 C C . HIS B 120 ? 0.58760 0.56287 0.55017 -0.04393 0.10461 -0.02088 120 HIS A C +2525 O O . HIS B 120 ? 0.55274 0.52151 0.50983 -0.03936 0.10078 -0.01779 120 HIS A O +2526 C CB . HIS B 120 ? 0.57609 0.52611 0.51484 -0.05308 0.10462 -0.01690 120 HIS A CB +2527 C CG . HIS B 120 ? 0.57988 0.50659 0.49528 -0.05639 0.10671 -0.01488 120 HIS A CG +2528 N ND1 . HIS B 120 ? 0.65092 0.56030 0.55183 -0.05172 0.09801 -0.00814 120 HIS A ND1 +2529 C CD2 . HIS B 120 ? 0.63568 0.55324 0.53936 -0.06406 0.11646 -0.01900 120 HIS A CD2 +2530 C CE1 . HIS B 120 ? 0.62040 0.51027 0.50093 -0.05611 0.10171 -0.00788 120 HIS A CE1 +2531 N NE2 . HIS B 120 ? 0.68398 0.57781 0.56520 -0.06382 0.11321 -0.01430 120 HIS A NE2 +2532 N N . SER B 121 ? 0.57750 0.56491 0.54928 -0.04950 0.11403 -0.02837 121 SER A N +2533 C CA . SER B 121 ? 0.60167 0.59688 0.57929 -0.04977 0.12048 -0.03374 121 SER A CA +2534 C C . SER B 121 ? 0.62805 0.61094 0.59087 -0.06086 0.13228 -0.03841 121 SER A C +2535 O O . SER B 121 ? 0.65045 0.64181 0.61948 -0.06805 0.14018 -0.04462 121 SER A O +2536 C CB . SER B 121 ? 0.62561 0.64878 0.62997 -0.04561 0.12123 -0.03983 121 SER A CB +2537 O OG . SER B 121 ? 0.63019 0.66127 0.64085 -0.04538 0.12752 -0.04562 121 SER A OG +2538 N N . PRO B 122 ? 0.62591 0.58839 0.56849 -0.06313 0.13413 -0.03597 122 PRO A N +2539 C CA . PRO B 122 ? 0.71307 0.66218 0.63976 -0.07439 0.14620 -0.04077 122 PRO A CA +2540 C C . PRO B 122 ? 0.79139 0.75823 0.73318 -0.07702 0.15637 -0.05000 122 PRO A C +2541 O O . PRO B 122 ? 0.81450 0.78150 0.75383 -0.08711 0.16774 -0.05682 122 PRO A O +2542 C CB . PRO B 122 ? 0.71955 0.64137 0.62019 -0.07447 0.14331 -0.03480 122 PRO A CB +2543 C CG . PRO B 122 ? 0.71686 0.64119 0.62300 -0.06294 0.13006 -0.02769 122 PRO A CG +2544 C CD . PRO B 122 ? 0.69812 0.65005 0.63231 -0.05586 0.12596 -0.02961 122 PRO A CD +2545 N N . SER B 123 ? 0.80783 0.78910 0.76475 -0.06828 0.15273 -0.05072 123 SER A N +2546 C CA . SER B 123 ? 0.81649 0.81499 0.78873 -0.06872 0.16110 -0.05944 123 SER A CA +2547 C C . SER B 123 ? 0.76281 0.78850 0.76305 -0.05848 0.15455 -0.06146 123 SER A C +2548 O O . SER B 123 ? 0.68830 0.71650 0.69318 -0.05079 0.14349 -0.05523 123 SER A O +2549 C CB . SER B 123 ? 0.78205 0.76736 0.74126 -0.06790 0.16371 -0.05868 123 SER A CB +2550 O OG . SER B 123 ? 0.88555 0.84131 0.81547 -0.07390 0.16427 -0.05325 123 SER A OG +2551 N N . ARG B 124 ? 0.74492 0.79060 0.76350 -0.05836 0.16148 -0.07061 124 ARG A N +2552 C CA . ARG B 124 ? 0.75812 0.82824 0.80195 -0.04788 0.15510 -0.07314 124 ARG A CA +2553 C C . ARG B 124 ? 0.66918 0.73307 0.70931 -0.03735 0.14548 -0.06628 124 ARG A C +2554 O O . ARG B 124 ? 0.69959 0.75067 0.72716 -0.03752 0.14817 -0.06516 124 ARG A O +2555 C CB . ARG B 124 ? 0.80417 0.89510 0.86683 -0.04911 0.16434 -0.08472 124 ARG A CB +2556 C CG . ARG B 124 ? 0.78977 0.90633 0.87882 -0.03812 0.15749 -0.08833 124 ARG A CG +2557 C CD . ARG B 124 ? 0.83677 0.97309 0.94408 -0.03807 0.16609 -0.10011 124 ARG A CD +2558 N N . GLY B 125 ? 0.65381 0.72570 0.70371 -0.02879 0.13450 -0.06172 125 GLY A N +2559 C CA . GLY B 125 ? 0.68353 0.75082 0.73109 -0.01906 0.12526 -0.05565 125 GLY A CA +2560 C C . GLY B 125 ? 0.65529 0.69770 0.67937 -0.02056 0.12144 -0.04696 125 GLY A C +2561 O O . GLY B 125 ? 0.61310 0.64917 0.63231 -0.01424 0.11579 -0.04269 125 GLY A O +2562 N N . LEU B 126 ? 0.52529 0.55296 0.53420 -0.02881 0.12416 -0.04447 126 LEU A N +2563 C CA . LEU B 126 ? 0.49504 0.49885 0.48153 -0.03004 0.11961 -0.03651 126 LEU A CA +2564 C C . LEU B 126 ? 0.49093 0.48998 0.47395 -0.03110 0.11361 -0.03151 126 LEU A C +2565 O O . LEU B 126 ? 0.45967 0.46396 0.44676 -0.03673 0.11803 -0.03480 126 LEU A O +2566 C CB . LEU B 126 ? 0.59918 0.58421 0.56540 -0.03897 0.12866 -0.03811 126 LEU A CB +2567 C CG . LEU B 126 ? 0.69275 0.65156 0.63411 -0.04029 0.12366 -0.03036 126 LEU A CG +2568 C CD1 . LEU B 126 ? 0.70439 0.66039 0.64450 -0.03209 0.11607 -0.02593 126 LEU A CD1 +2569 C CD2 . LEU B 126 ? 0.74790 0.68731 0.66808 -0.05030 0.13329 -0.03260 126 LEU A CD2 +2570 N N . TYR B 127 ? 0.54839 0.53828 0.52465 -0.02571 0.10371 -0.02404 127 TYR A N +2571 C CA . TYR B 127 ? 0.56282 0.54750 0.53564 -0.02558 0.09719 -0.01903 127 TYR A CA +2572 C C . TYR B 127 ? 0.62977 0.59069 0.58041 -0.02670 0.09279 -0.01270 127 TYR A C +2573 O O . TYR B 127 ? 0.59975 0.55337 0.54372 -0.02317 0.08946 -0.01004 127 TYR A O +2574 C CB . TYR B 127 ? 0.54859 0.54830 0.53816 -0.01707 0.08840 -0.01676 127 TYR A CB +2575 C CG . TYR B 127 ? 0.57464 0.59658 0.58503 -0.01601 0.09128 -0.02271 127 TYR A CG +2576 C CD1 . TYR B 127 ? 0.56717 0.59513 0.58316 -0.01981 0.09253 -0.02425 127 TYR A CD1 +2577 C CD2 . TYR B 127 ? 0.52705 0.56349 0.55102 -0.01115 0.09260 -0.02713 127 TYR A CD2 +2578 C CE1 . TYR B 127 ? 0.59714 0.64572 0.63227 -0.01896 0.09468 -0.03005 127 TYR A CE1 +2579 C CE2 . TYR B 127 ? 0.60842 0.66537 0.65167 -0.00960 0.09437 -0.03302 127 TYR A CE2 +2580 C CZ . TYR B 127 ? 0.66255 0.72582 0.71152 -0.01367 0.09531 -0.03449 127 TYR A CZ +2581 O OH . TYR B 127 ? 0.71884 0.80273 0.78705 -0.01224 0.09652 -0.04062 127 TYR A OH +2582 N N . SER B 128 ? 0.50311 0.45159 0.44195 -0.03155 0.09257 -0.01056 128 SER A N +2583 C CA . SER B 128 ? 0.61311 0.53847 0.53060 -0.03228 0.08743 -0.00484 128 SER A CA +2584 C C . SER B 128 ? 0.54748 0.47423 0.46932 -0.02719 0.07764 0.00002 128 SER A C +2585 O O . SER B 128 ? 0.54963 0.48717 0.48248 -0.02763 0.07797 -0.00130 128 SER A O +2586 C CB . SER B 128 ? 0.67084 0.57724 0.56799 -0.04182 0.09488 -0.00636 128 SER A CB +2587 O OG . SER B 128 ? 0.71532 0.59765 0.59021 -0.04205 0.08914 -0.00095 128 SER A OG +2588 N N . VAL B 129 ? 0.53999 0.45707 0.45440 -0.02226 0.06898 0.00519 129 VAL A N +2589 C CA . VAL B 129 ? 0.52506 0.44265 0.44309 -0.01726 0.05959 0.00950 129 VAL A CA +2590 C C . VAL B 129 ? 0.51305 0.40780 0.41012 -0.01759 0.05407 0.01376 129 VAL A C +2591 O O . VAL B 129 ? 0.55239 0.43318 0.43448 -0.01968 0.05545 0.01421 129 VAL A O +2592 C CB . VAL B 129 ? 0.53133 0.46429 0.46593 -0.00947 0.05309 0.01090 129 VAL A CB +2593 C CG1 . VAL B 129 ? 0.55284 0.50700 0.50688 -0.00832 0.05756 0.00664 129 VAL A CG1 +2594 C CG2 . VAL B 129 ? 0.54898 0.47425 0.47581 -0.00690 0.05006 0.01279 129 VAL A CG2 +2595 N N . HIS B 130 ? 0.48023 0.37062 0.37577 -0.01539 0.04761 0.01669 130 HIS A N +2596 C CA . HIS B 130 ? 0.50623 0.37681 0.38436 -0.01369 0.04008 0.02070 130 HIS A CA +2597 C C . HIS B 130 ? 0.48538 0.36490 0.37556 -0.00591 0.02997 0.02353 130 HIS A C +2598 O O . HIS B 130 ? 0.45181 0.33647 0.34949 -0.00359 0.02638 0.02436 130 HIS A O +2599 C CB . HIS B 130 ? 0.51744 0.36997 0.37850 -0.01820 0.04122 0.02133 130 HIS A CB +2600 C CG . HIS B 130 ? 0.58643 0.41422 0.42429 -0.01777 0.03531 0.02451 130 HIS A CG +2601 N ND1 . HIS B 130 ? 0.62092 0.42553 0.43509 -0.02375 0.03874 0.02454 130 HIS A ND1 +2602 C CD2 . HIS B 130 ? 0.57769 0.39980 0.41181 -0.01212 0.02589 0.02751 130 HIS A CD2 +2603 C CE1 . HIS B 130 ? 0.66274 0.44775 0.45901 -0.02124 0.03108 0.02766 130 HIS A CE1 +2604 N NE2 . HIS B 130 ? 0.65960 0.45565 0.46838 -0.01416 0.02311 0.02935 130 HIS A NE2 +2605 N N . ILE B 131 ? 0.49764 0.37939 0.38995 -0.00224 0.02589 0.02463 131 ILE A N +2606 C CA . ILE B 131 ? 0.45725 0.34501 0.35837 0.00423 0.01642 0.02696 131 ILE A CA +2607 C C . ILE B 131 ? 0.52237 0.39375 0.41017 0.00583 0.00886 0.02953 131 ILE A C +2608 O O . ILE B 131 ? 0.59127 0.44300 0.45899 0.00320 0.00855 0.03048 131 ILE A O +2609 C CB . ILE B 131 ? 0.48695 0.37741 0.38963 0.00662 0.01424 0.02733 131 ILE A CB +2610 C CG1 . ILE B 131 ? 0.63786 0.54180 0.55105 0.00527 0.02197 0.02449 131 ILE A CG1 +2611 C CG2 . ILE B 131 ? 0.49539 0.39327 0.40812 0.01241 0.00527 0.02899 131 ILE A CG2 +2612 C CD1 . ILE B 131 ? 0.69633 0.62024 0.63003 0.00876 0.02143 0.02347 131 ILE A CD1 +2613 N N . ASN B 132 ? 0.48588 0.36467 0.38428 0.01035 0.00259 0.03045 132 ASN A N +2614 C CA . ASN B 132 ? 0.44492 0.31060 0.33375 0.01346 -0.00585 0.03242 132 ASN A CA +2615 C C . ASN B 132 ? 0.53151 0.38257 0.40568 0.01471 -0.01166 0.03389 132 ASN A C +2616 O O . ASN B 132 ? 0.50628 0.36545 0.38788 0.01704 -0.01443 0.03386 132 ASN A O +2617 C CB . ASN B 132 ? 0.44718 0.32741 0.35384 0.01902 -0.01195 0.03247 132 ASN A CB +2618 C CG . ASN B 132 ? 0.45876 0.32797 0.35860 0.02271 -0.01997 0.03366 132 ASN A CG +2619 O OD1 . ASN B 132 ? 0.47851 0.32891 0.36033 0.02297 -0.02427 0.03492 132 ASN A OD1 +2620 N ND2 . ASN B 132 ? 0.43708 0.31776 0.35122 0.02594 -0.02229 0.03308 132 ASN A ND2 +2621 N N . PRO B 133 ? 0.46027 0.28894 0.31258 0.01295 -0.01360 0.03511 133 PRO A N +2622 C CA . PRO B 133 ? 0.49431 0.30790 0.33142 0.01421 -0.01984 0.03648 133 PRO A CA +2623 C C . PRO B 133 ? 0.51489 0.33516 0.36167 0.02116 -0.03107 0.03706 133 PRO A C +2624 O O . PRO B 133 ? 0.53156 0.34685 0.37257 0.02233 -0.03575 0.03756 133 PRO A O +2625 C CB . PRO B 133 ? 0.62980 0.41704 0.44125 0.01156 -0.02063 0.03767 133 PRO A CB +2626 C CG . PRO B 133 ? 0.57287 0.36305 0.38888 0.01070 -0.01743 0.03712 133 PRO A CG +2627 C CD . PRO B 133 ? 0.48228 0.29662 0.32076 0.00924 -0.00995 0.03519 133 PRO A CD +2628 N N . TYR B 134 ? 0.53734 0.36886 0.39872 0.02550 -0.03529 0.03661 134 TYR A N +2629 C CA . TYR B 134 ? 0.55133 0.39172 0.42445 0.03170 -0.04512 0.03618 134 TYR A CA +2630 C C . TYR B 134 ? 0.50244 0.36251 0.39345 0.03198 -0.04330 0.03499 134 TYR A C +2631 O O . TYR B 134 ? 0.53179 0.39890 0.43150 0.03594 -0.05068 0.03419 134 TYR A O +2632 C CB . TYR B 134 ? 0.57146 0.41824 0.45522 0.03601 -0.04930 0.03552 134 TYR A CB +2633 C CG . TYR B 134 ? 0.56835 0.39384 0.43362 0.03800 -0.05511 0.03663 134 TYR A CG +2634 C CD1 . TYR B 134 ? 0.53835 0.35304 0.39522 0.04298 -0.06627 0.03682 134 TYR A CD1 +2635 C CD2 . TYR B 134 ? 0.57490 0.38977 0.42966 0.03478 -0.04965 0.03731 134 TYR A CD2 +2636 C CE1 . TYR B 134 ? 0.59703 0.38997 0.43485 0.04541 -0.07234 0.03785 134 TYR A CE1 +2637 C CE2 . TYR B 134 ? 0.59636 0.38936 0.43182 0.03649 -0.05488 0.03840 134 TYR A CE2 +2638 C CZ . TYR B 134 ? 0.65358 0.43505 0.48009 0.04209 -0.06641 0.03878 134 TYR A CZ +2639 O OH . TYR B 134 ? 0.64650 0.40424 0.45200 0.04433 -0.07220 0.03988 134 TYR A OH +2640 N N . LEU B 135 ? 0.46114 0.33019 0.35791 0.02798 -0.03387 0.03448 135 LEU A N +2641 C CA . LEU B 135 ? 0.44185 0.32635 0.35228 0.02830 -0.03227 0.03349 135 LEU A CA +2642 C C . LEU B 135 ? 0.48344 0.35920 0.38218 0.02620 -0.03167 0.03401 135 LEU A C +2643 O O . LEU B 135 ? 0.42109 0.30627 0.32811 0.02699 -0.03246 0.03334 135 LEU A O +2644 C CB . LEU B 135 ? 0.45166 0.35059 0.37476 0.02609 -0.02344 0.03240 135 LEU A CB +2645 C CG . LEU B 135 ? 0.47504 0.38386 0.41071 0.02789 -0.02363 0.03178 135 LEU A CG +2646 C CD1 . LEU B 135 ? 0.42790 0.35025 0.37507 0.02577 -0.01561 0.03058 135 LEU A CD1 +2647 C CD2 . LEU B 135 ? 0.48604 0.40392 0.43402 0.03255 -0.03136 0.03111 135 LEU A CD2 +2648 N N . ILE B 136 ? 0.47465 0.33144 0.35317 0.02324 -0.03018 0.03509 136 ILE A N +2649 C CA A ILE B 136 ? 0.48829 0.33530 0.35410 0.02071 -0.02878 0.03550 136 ILE A CA +2650 C CA B ILE B 136 ? 0.47105 0.31810 0.33690 0.02072 -0.02877 0.03549 136 ILE A CA +2651 C C . ILE B 136 ? 0.52827 0.37529 0.39488 0.02404 -0.03804 0.03571 136 ILE A C +2652 O O . ILE B 136 ? 0.50496 0.35554 0.37276 0.02291 -0.03629 0.03534 136 ILE A O +2653 C CB A ILE B 136 ? 0.55774 0.38239 0.39997 0.01657 -0.02570 0.03645 136 ILE A CB +2654 C CB B ILE B 136 ? 0.56394 0.38870 0.40626 0.01655 -0.02563 0.03644 136 ILE A CB +2655 C CG1 A ILE B 136 ? 0.55538 0.38220 0.39875 0.01251 -0.01578 0.03545 136 ILE A CG1 +2656 C CG1 B ILE B 136 ? 0.54666 0.37447 0.39033 0.01198 -0.01454 0.03525 136 ILE A CG1 +2657 C CG2 A ILE B 136 ? 0.57577 0.39010 0.40455 0.01352 -0.02327 0.03665 136 ILE A CG2 +2658 C CG2 B ILE B 136 ? 0.56953 0.38198 0.39688 0.01419 -0.02537 0.03691 136 ILE A CG2 +2659 C CD1 A ILE B 136 ? 0.54285 0.38477 0.39840 0.01005 -0.00636 0.03352 136 ILE A CD1 +2660 C CD1 B ILE B 136 ? 0.58859 0.39424 0.40883 0.00681 -0.01022 0.03563 136 ILE A CD1 +2661 N N . PRO B 137 ? 0.50472 0.34846 0.37130 0.02822 -0.04808 0.03589 137 PRO A N +2662 C CA . PRO B 137 ? 0.49935 0.34530 0.36862 0.03104 -0.05681 0.03528 137 PRO A CA +2663 C C . PRO B 137 ? 0.47448 0.34147 0.36427 0.03180 -0.05547 0.03356 137 PRO A C +2664 O O . PRO B 137 ? 0.49024 0.35955 0.38194 0.03278 -0.06101 0.03268 137 PRO A O +2665 C CB . PRO B 137 ? 0.58557 0.42682 0.45427 0.03601 -0.06735 0.03498 137 PRO A CB +2666 C CG . PRO B 137 ? 0.57488 0.40187 0.43024 0.03484 -0.06444 0.03643 137 PRO A CG +2667 C CD . PRO B 137 ? 0.50172 0.33787 0.36410 0.03068 -0.05249 0.03637 137 PRO A CD +2668 N N . PHE B 138 ? 0.40437 0.28577 0.30851 0.03118 -0.04858 0.03289 138 PHE A N +2669 C CA . PHE B 138 ? 0.45525 0.35367 0.37555 0.03133 -0.04665 0.03138 138 PHE A CA +2670 C C . PHE B 138 ? 0.48472 0.38202 0.40009 0.02813 -0.03999 0.03167 138 PHE A C +2671 O O . PHE B 138 ? 0.46588 0.37439 0.39146 0.02809 -0.03847 0.03056 138 PHE A O +2672 C CB . PHE B 138 ? 0.40353 0.31692 0.34040 0.03234 -0.04285 0.03045 138 PHE A CB +2673 C CG . PHE B 138 ? 0.42965 0.34681 0.37433 0.03590 -0.04945 0.02954 138 PHE A CG +2674 C CD1 . PHE B 138 ? 0.48424 0.41235 0.44171 0.03823 -0.05514 0.02737 138 PHE A CD1 +2675 C CD2 . PHE B 138 ? 0.46841 0.37753 0.40707 0.03679 -0.04986 0.03049 138 PHE A CD2 +2676 C CE1 . PHE B 138 ? 0.46355 0.39584 0.42919 0.04189 -0.06114 0.02591 138 PHE A CE1 +2677 C CE2 . PHE B 138 ? 0.50220 0.41407 0.44764 0.04068 -0.05615 0.02947 138 PHE A CE2 +2678 C CZ . PHE B 138 ? 0.49704 0.42098 0.45658 0.04349 -0.06184 0.02707 138 PHE A CZ +2679 N N . PHE B 139 ? 0.42770 0.31096 0.32694 0.02538 -0.03589 0.03289 139 PHE A N +2680 C CA . PHE B 139 ? 0.48572 0.36805 0.38067 0.02262 -0.02880 0.03274 139 PHE A CA +2681 C C . PHE B 139 ? 0.51057 0.37586 0.38650 0.02043 -0.03016 0.03366 139 PHE A C +2682 O O . PHE B 139 ? 0.51701 0.38169 0.38974 0.01864 -0.02550 0.03330 139 PHE A O +2683 C CB . PHE B 139 ? 0.46076 0.34586 0.35735 0.02060 -0.01929 0.03231 139 PHE A CB +2684 C CG . PHE B 139 ? 0.45276 0.35453 0.36750 0.02248 -0.01747 0.03134 139 PHE A CG +2685 C CD1 . PHE B 139 ? 0.51171 0.42721 0.43999 0.02416 -0.01741 0.03034 139 PHE A CD1 +2686 C CD2 . PHE B 139 ? 0.49513 0.39749 0.41196 0.02227 -0.01580 0.03139 139 PHE A CD2 +2687 C CE1 . PHE B 139 ? 0.43315 0.36254 0.37659 0.02568 -0.01583 0.02944 139 PHE A CE1 +2688 C CE2 . PHE B 139 ? 0.47349 0.39055 0.40630 0.02382 -0.01424 0.03048 139 PHE A CE2 +2689 C CZ . PHE B 139 ? 0.52696 0.45737 0.47292 0.02557 -0.01433 0.02954 139 PHE A CZ +2690 N N . ILE B 140 ? 0.47504 0.32556 0.33738 0.02072 -0.03656 0.03478 140 ILE A N +2691 C CA . ILE B 140 ? 0.54789 0.38019 0.39015 0.01854 -0.03861 0.03574 140 ILE A CA +2692 C C . ILE B 140 ? 0.58881 0.41529 0.42711 0.02146 -0.05080 0.03600 140 ILE A C +2693 O O . ILE B 140 ? 0.56004 0.39313 0.40805 0.02507 -0.05716 0.03548 140 ILE A O +2694 C CB . ILE B 140 ? 0.66458 0.47891 0.48789 0.01499 -0.03330 0.03671 140 ILE A CB +2695 C CG1 . ILE B 140 ? 0.71899 0.52833 0.54027 0.01672 -0.03735 0.03739 140 ILE A CG1 +2696 C CG2 . ILE B 140 ? 0.76331 0.58347 0.59020 0.01169 -0.02103 0.03558 140 ILE A CG2 +2697 C CD1 . ILE B 140 ? 0.78252 0.56762 0.57905 0.01361 -0.03666 0.03865 140 ILE A CD1 +2698 N N . GLY B 141 ? 0.58940 0.40270 0.41265 0.01993 -0.05414 0.03653 141 GLY A N +2699 C CA . GLY B 141 ? 0.63027 0.43713 0.44851 0.02267 -0.06632 0.03639 141 GLY A CA +2700 C C . GLY B 141 ? 0.63713 0.46314 0.47590 0.02564 -0.07213 0.03422 141 GLY A C +2701 O O . GLY B 141 ? 0.61201 0.43911 0.45435 0.02927 -0.08243 0.03313 141 GLY A O +2702 N N . LEU B 142 ? 0.55942 0.40041 0.41170 0.02422 -0.06571 0.03320 142 LEU A N +2703 C CA . LEU B 142 ? 0.49504 0.35369 0.36599 0.02592 -0.06980 0.03080 142 LEU A CA +2704 C C . LEU B 142 ? 0.55462 0.40925 0.41933 0.02423 -0.07443 0.02991 142 LEU A C +2705 O O . LEU B 142 ? 0.61342 0.46013 0.46714 0.02098 -0.06905 0.03093 142 LEU A O +2706 C CB . LEU B 142 ? 0.47041 0.34512 0.35694 0.02509 -0.06100 0.03012 142 LEU A CB +2707 C CG . LEU B 142 ? 0.46505 0.34480 0.35841 0.02627 -0.05575 0.03079 142 LEU A CG +2708 C CD1 . LEU B 142 ? 0.50172 0.39331 0.40556 0.02503 -0.04645 0.03039 142 LEU A CD1 +2709 C CD2 . LEU B 142 ? 0.46121 0.34961 0.36703 0.02993 -0.06254 0.02946 142 LEU A CD2 +2710 N N . GLN B 143 ? 0.54119 0.40116 0.41283 0.02645 -0.08448 0.02767 143 GLN A N +2711 C CA . GLN B 143 ? 0.61214 0.46977 0.47936 0.02467 -0.08986 0.02621 143 GLN A CA +2712 C C . GLN B 143 ? 0.61831 0.49484 0.50426 0.02367 -0.08988 0.02289 143 GLN A C +2713 O O . GLN B 143 ? 0.63728 0.51274 0.51967 0.02080 -0.09134 0.02168 143 GLN A O +2714 C CB . GLN B 143 ? 0.63913 0.48657 0.49761 0.02747 -0.10237 0.02551 143 GLN A CB +2715 C CG . GLN B 143 ? 0.76345 0.58830 0.59915 0.02768 -0.10276 0.02877 143 GLN A CG +2716 C CD . GLN B 143 ? 0.96307 0.77765 0.79079 0.03178 -0.11591 0.02810 143 GLN A CD +2717 O OE1 . GLN B 143 ? 1.05086 0.87799 0.89412 0.03595 -0.12387 0.02519 143 GLN A OE1 +2718 N NE2 . GLN B 143 ? 1.01825 0.80934 0.82118 0.03077 -0.11835 0.03050 143 GLN A NE2 +2719 N N . ASN B 144 ? 0.53921 0.43188 0.44377 0.02547 -0.08803 0.02126 144 ASN A N +2720 C CA . ASN B 144 ? 0.52263 0.43262 0.44440 0.02383 -0.08657 0.01792 144 ASN A CA +2721 C C . ASN B 144 ? 0.50598 0.42901 0.44346 0.02575 -0.08199 0.01745 144 ASN A C +2722 O O . ASN B 144 ? 0.51639 0.43519 0.45144 0.02831 -0.08058 0.01959 144 ASN A O +2723 C CB . ASN B 144 ? 0.68897 0.60573 0.61830 0.02427 -0.09671 0.01376 144 ASN A CB +2724 C CG . ASN B 144 ? 0.72413 0.64245 0.65894 0.02952 -0.10586 0.01240 144 ASN A CG +2725 O OD1 . ASN B 144 ? 0.57099 0.49845 0.51797 0.03222 -0.10425 0.01184 144 ASN A OD1 +2726 N ND2 . ASN B 144 ? 0.80335 0.71185 0.72837 0.03125 -0.11585 0.01179 144 ASN A ND2 +2727 N N . ARG B 145 ? 0.48524 0.42329 0.43789 0.02405 -0.07954 0.01446 145 ARG A N +2728 C CA . ARG B 145 ? 0.40323 0.35363 0.37045 0.02519 -0.07466 0.01377 145 ARG A CA +2729 C C . ARG B 145 ? 0.44546 0.38978 0.40589 0.02557 -0.06645 0.01763 145 ARG A C +2730 O O . ARG B 145 ? 0.43851 0.38422 0.40267 0.02822 -0.06551 0.01869 145 ARG A O +2731 C CB . ARG B 145 ? 0.45197 0.40987 0.43086 0.02926 -0.08153 0.01149 145 ARG A CB +2732 C CG . ARG B 145 ? 0.54616 0.51471 0.53686 0.02912 -0.08909 0.00630 145 ARG A CG +2733 C CD . ARG B 145 ? 0.69825 0.66971 0.69611 0.03454 -0.09775 0.00439 145 ARG A CD +2734 N NE . ARG B 145 ? 0.88514 0.87475 0.90376 0.03501 -0.10024 -0.00129 145 ARG A NE +2735 C CZ . ARG B 145 ? 0.99741 0.99864 1.02947 0.03466 -0.09429 -0.00261 145 ARG A CZ +2736 N NH1 . ARG B 145 ? 1.01256 1.02976 1.06300 0.03471 -0.09653 -0.00836 145 ARG A NH1 +2737 N NH2 . ARG B 145 ? 0.99728 0.99438 1.02461 0.03409 -0.08606 0.00142 145 ARG A NH2 +2738 N N . PHE B 146 ? 0.45965 0.39718 0.41002 0.02290 -0.06049 0.01939 146 PHE A N +2739 C CA . PHE B 146 ? 0.42781 0.36067 0.37255 0.02316 -0.05258 0.02223 146 PHE A CA +2740 C C . PHE B 146 ? 0.44519 0.38234 0.39208 0.02109 -0.04545 0.02191 146 PHE A C +2741 O O . PHE B 146 ? 0.44233 0.38026 0.38836 0.01861 -0.04610 0.02036 146 PHE A O +2742 C CB . PHE B 146 ? 0.43799 0.35427 0.36455 0.02287 -0.05228 0.02491 146 PHE A CB +2743 C CG . PHE B 146 ? 0.47638 0.38361 0.39079 0.02012 -0.05219 0.02510 146 PHE A CG +2744 C CD1 . PHE B 146 ? 0.48639 0.39221 0.39693 0.01839 -0.04463 0.02566 146 PHE A CD1 +2745 C CD2 . PHE B 146 ? 0.54695 0.44660 0.45340 0.01957 -0.06005 0.02454 146 PHE A CD2 +2746 C CE1 . PHE B 146 ? 0.56040 0.45718 0.45915 0.01589 -0.04431 0.02577 146 PHE A CE1 +2747 C CE2 . PHE B 146 ? 0.62162 0.51239 0.51621 0.01669 -0.05992 0.02467 146 PHE A CE2 +2748 C CZ . PHE B 146 ? 0.58605 0.47517 0.47661 0.01475 -0.05177 0.02536 146 PHE A CZ +2749 N N . THR B 147 ? 0.41730 0.35679 0.36661 0.02220 -0.03894 0.02318 147 THR A N +2750 C CA . THR B 147 ? 0.42444 0.36736 0.37560 0.02150 -0.03231 0.02302 147 THR A CA +2751 C C . THR B 147 ? 0.41309 0.34621 0.35220 0.02158 -0.02702 0.02487 147 THR A C +2752 O O . THR B 147 ? 0.45348 0.38173 0.38804 0.02251 -0.02569 0.02626 147 THR A O +2753 C CB . THR B 147 ? 0.33903 0.29271 0.30287 0.02319 -0.02941 0.02257 147 THR A CB +2754 O OG1 . THR B 147 ? 0.38043 0.34343 0.35583 0.02289 -0.03364 0.02034 147 THR A OG1 +2755 C CG2 . THR B 147 ? 0.35416 0.30981 0.31843 0.02321 -0.02323 0.02249 147 THR A CG2 +2756 N N . GLN B 148 ? 0.40523 0.33493 0.33869 0.02044 -0.02370 0.02457 148 GLN A N +2757 C CA . GLN B 148 ? 0.42469 0.34617 0.34801 0.02092 -0.01821 0.02566 148 GLN A CA +2758 C C . GLN B 148 ? 0.39093 0.31518 0.31598 0.02202 -0.01303 0.02492 148 GLN A C +2759 O O . GLN B 148 ? 0.40950 0.33620 0.33669 0.02095 -0.01399 0.02384 148 GLN A O +2760 C CB . GLN B 148 ? 0.50576 0.41445 0.41441 0.01878 -0.01999 0.02629 148 GLN A CB +2761 C CG . GLN B 148 ? 0.49639 0.40307 0.40167 0.01641 -0.02265 0.02519 148 GLN A CG +2762 C CD . GLN B 148 ? 0.61820 0.51157 0.50824 0.01421 -0.02471 0.02588 148 GLN A CD +2763 O OE1 . GLN B 148 ? 0.61612 0.50044 0.49627 0.01450 -0.02151 0.02712 148 GLN A OE1 +2764 N NE2 . GLN B 148 ? 0.64420 0.53633 0.53224 0.01163 -0.02991 0.02475 148 GLN A NE2 +2765 N N . PHE B 149 ? 0.41054 0.33388 0.33414 0.02410 -0.00758 0.02517 149 PHE A N +2766 C CA . PHE B 149 ? 0.38847 0.31302 0.31237 0.02625 -0.00302 0.02429 149 PHE A CA +2767 C C . PHE B 149 ? 0.40156 0.32250 0.32092 0.02801 0.00243 0.02404 149 PHE A C +2768 O O . PHE B 149 ? 0.40675 0.32648 0.32518 0.02725 0.00338 0.02448 149 PHE A O +2769 C CB . PHE B 149 ? 0.35146 0.28689 0.28769 0.02813 -0.00287 0.02355 149 PHE A CB +2770 C CG . PHE B 149 ? 0.36407 0.30726 0.30973 0.02910 -0.00287 0.02382 149 PHE A CG +2771 C CD1 . PHE B 149 ? 0.37291 0.31974 0.32393 0.02758 -0.00731 0.02426 149 PHE A CD1 +2772 C CD2 . PHE B 149 ? 0.36132 0.30819 0.31052 0.03159 0.00157 0.02326 149 PHE A CD2 +2773 C CE1 . PHE B 149 ? 0.40455 0.35705 0.36284 0.02847 -0.00711 0.02455 149 PHE A CE1 +2774 C CE2 . PHE B 149 ? 0.38053 0.33390 0.33752 0.03188 0.00191 0.02334 149 PHE A CE2 +2775 C CZ . PHE B 149 ? 0.38907 0.34453 0.34988 0.03029 -0.00231 0.02419 149 PHE A CZ +2776 N N . ARG B 150 ? 0.43333 0.35175 0.34910 0.03023 0.00616 0.02300 150 ARG A N +2777 C CA . ARG B 150 ? 0.41148 0.32855 0.32518 0.03235 0.01182 0.02178 150 ARG A CA +2778 C C . ARG B 150 ? 0.37823 0.30692 0.30457 0.03564 0.01409 0.02040 150 ARG A C +2779 O O . ARG B 150 ? 0.40749 0.34243 0.34089 0.03752 0.01217 0.02022 150 ARG A O +2780 C CB . ARG B 150 ? 0.44086 0.34998 0.34528 0.03403 0.01454 0.02081 150 ARG A CB +2781 C CG . ARG B 150 ? 0.56920 0.46622 0.46025 0.03045 0.01248 0.02201 150 ARG A CG +2782 C CD . ARG B 150 ? 0.63858 0.52849 0.52180 0.02782 0.01418 0.02247 150 ARG A CD +2783 N NE . ARG B 150 ? 0.79373 0.67122 0.66314 0.02448 0.01186 0.02353 150 ARG A NE +2784 C CZ . ARG B 150 ? 0.86233 0.72982 0.72078 0.02179 0.01295 0.02404 150 ARG A CZ +2785 N NH1 . ARG B 150 ? 0.81857 0.68672 0.67794 0.02166 0.01696 0.02345 150 ARG A NH1 +2786 N NH2 . ARG B 150 ? 0.97479 0.83094 0.82054 0.01881 0.01020 0.02495 150 ARG A NH2 +2787 N N . LEU B 151 ? 0.40356 0.33463 0.33208 0.03592 0.01839 0.01914 151 LEU A N +2788 C CA . LEU B 151 ? 0.41015 0.35286 0.35098 0.03876 0.02071 0.01728 151 LEU A CA +2789 C C . LEU B 151 ? 0.44663 0.39270 0.39073 0.04373 0.02146 0.01548 151 LEU A C +2790 O O . LEU B 151 ? 0.39199 0.34681 0.34569 0.04631 0.02013 0.01481 151 LEU A O +2791 C CB . LEU B 151 ? 0.41191 0.35569 0.35318 0.03754 0.02624 0.01538 151 LEU A CB +2792 C CG . LEU B 151 ? 0.45395 0.41043 0.40828 0.03974 0.02920 0.01272 151 LEU A CG +2793 C CD1 . LEU B 151 ? 0.43707 0.40110 0.40035 0.03932 0.02509 0.01428 151 LEU A CD1 +2794 C CD2 . LEU B 151 ? 0.46548 0.42137 0.41834 0.03677 0.03524 0.01060 151 LEU A CD2 +2795 N N . SER B 152 ? 0.44400 0.38187 0.37897 0.04523 0.02319 0.01473 152 SER A N +2796 C CA . SER B 152 ? 0.47436 0.41255 0.40973 0.05048 0.02330 0.01307 152 SER A CA +2797 C C . SER B 152 ? 0.53117 0.47031 0.46825 0.05110 0.01853 0.01456 152 SER A C +2798 O O . SER B 152 ? 0.51139 0.45316 0.45153 0.05574 0.01792 0.01316 152 SER A O +2799 C CB . SER B 152 ? 0.44401 0.37028 0.36646 0.05110 0.02526 0.01265 152 SER A CB +2800 O OG . SER B 152 ? 0.51934 0.43620 0.43185 0.04685 0.02202 0.01540 152 SER A OG +2801 N N . GLU B 153 ? 0.44992 0.38650 0.38466 0.04652 0.01507 0.01702 153 GLU A N +2802 C CA . GLU B 153 ? 0.37834 0.31530 0.31409 0.04612 0.01142 0.01788 153 GLU A CA +2803 C C . GLU B 153 ? 0.40273 0.35066 0.35067 0.04800 0.01048 0.01734 153 GLU A C +2804 O O . GLU B 153 ? 0.42798 0.37613 0.37659 0.04976 0.00880 0.01707 153 GLU A O +2805 C CB . GLU B 153 ? 0.40615 0.33987 0.33869 0.04062 0.00815 0.01973 153 GLU A CB +2806 C CG . GLU B 153 ? 0.43816 0.36047 0.35788 0.03803 0.00826 0.02033 153 GLU A CG +2807 C CD . GLU B 153 ? 0.41286 0.33336 0.33076 0.03291 0.00421 0.02145 153 GLU A CD +2808 O OE1 . GLU B 153 ? 0.46356 0.37992 0.37679 0.03015 0.00305 0.02225 153 GLU A OE1 +2809 O OE2 . GLU B 153 ? 0.46551 0.38846 0.38640 0.03156 0.00211 0.02117 153 GLU A OE2 +2810 N N . THR B 154 ? 0.42713 0.38299 0.38351 0.04714 0.01150 0.01723 154 THR A N +2811 C CA . THR B 154 ? 0.40326 0.36912 0.37079 0.04791 0.01032 0.01697 154 THR A CA +2812 C C . THR B 154 ? 0.46749 0.44130 0.44280 0.05187 0.01302 0.01456 154 THR A C +2813 O O . THR B 154 ? 0.43287 0.41504 0.41731 0.05278 0.01203 0.01407 154 THR A O +2814 C CB . THR B 154 ? 0.44954 0.41892 0.42155 0.04371 0.00890 0.01848 154 THR A CB +2815 O OG1 . THR B 154 ? 0.50489 0.47218 0.47413 0.04228 0.01157 0.01837 154 THR A OG1 +2816 C CG2 . THR B 154 ? 0.49770 0.46202 0.46510 0.04020 0.00537 0.02008 154 THR A CG2 +2817 N N . LYS B 155 ? 0.45091 0.42288 0.42339 0.05405 0.01649 0.01265 155 LYS A N +2818 C CA . LYS B 155 ? 0.45275 0.43427 0.43454 0.05681 0.01957 0.00959 155 LYS A CA +2819 C C . LYS B 155 ? 0.47740 0.46455 0.46517 0.06254 0.01774 0.00751 155 LYS A C +2820 O O . LYS B 155 ? 0.46528 0.46250 0.46298 0.06487 0.01939 0.00459 155 LYS A O +2821 C CB . LYS B 155 ? 0.57175 0.55030 0.54951 0.05727 0.02443 0.00737 155 LYS A CB +2822 C CG . LYS B 155 ? 0.53491 0.50529 0.50411 0.06125 0.02468 0.00640 155 LYS A CG +2823 C CD . LYS B 155 ? 0.67769 0.64998 0.64809 0.06348 0.03014 0.00251 155 LYS A CD +2824 C CE . LYS B 155 ? 0.72867 0.69781 0.69513 0.05754 0.03429 0.00301 155 LYS A CE +2825 N NZ . LYS B 155 ? 0.76380 0.73352 0.73007 0.05871 0.04060 -0.00110 155 LYS A NZ +2826 N N . GLU B 156 ? 0.42025 0.40087 0.40189 0.06459 0.01424 0.00870 156 GLU A N +2827 C CA . GLU B 156 ? 0.45180 0.43557 0.43699 0.07008 0.01170 0.00697 156 GLU A CA +2828 C C . GLU B 156 ? 0.42221 0.40830 0.41056 0.06826 0.00826 0.00874 156 GLU A C +2829 O O . GLU B 156 ? 0.42044 0.40827 0.41083 0.07243 0.00572 0.00749 156 GLU A O +2830 C CB . GLU B 156 ? 0.60868 0.58133 0.58260 0.07457 0.01042 0.00644 156 GLU A CB +2831 C CG . GLU B 156 ? 0.74614 0.71477 0.71538 0.07638 0.01398 0.00469 156 GLU A CG +2832 C CD . GLU B 156 ? 0.91698 0.89551 0.89608 0.08199 0.01608 0.00014 156 GLU A CD +2833 O OE1 . GLU B 156 ? 1.00704 0.98392 0.98406 0.08332 0.01984 -0.00201 156 GLU A OE1 +2834 O OE2 . GLU B 156 ? 0.95956 0.94779 0.94873 0.08493 0.01406 -0.00165 156 GLU A OE2 +2835 N N . ILE B 157 ? 0.43948 0.42540 0.42816 0.06242 0.00792 0.01132 157 ILE A N +2836 C CA . ILE B 157 ? 0.38165 0.37014 0.37390 0.06054 0.00527 0.01254 157 ILE A CA +2837 C C . ILE B 157 ? 0.40244 0.40281 0.40685 0.06171 0.00552 0.01107 157 ILE A C +2838 O O . ILE B 157 ? 0.40619 0.41319 0.41691 0.06051 0.00817 0.01017 157 ILE A O +2839 C CB . ILE B 157 ? 0.39254 0.37852 0.38298 0.05447 0.00475 0.01501 157 ILE A CB +2840 C CG1 . ILE B 157 ? 0.40242 0.37735 0.38117 0.05285 0.00462 0.01598 157 ILE A CG1 +2841 C CG2 . ILE B 157 ? 0.35236 0.34096 0.34668 0.05234 0.00254 0.01577 157 ILE A CG2 +2842 C CD1 . ILE B 157 ? 0.35947 0.33306 0.33740 0.04720 0.00380 0.01772 157 ILE A CD1 +2843 N N . THR B 158 ? 0.36642 0.36869 0.37322 0.06367 0.00293 0.01065 158 THR A N +2844 C CA . THR B 158 ? 0.35028 0.36358 0.36822 0.06467 0.00278 0.00909 158 THR A CA +2845 C C . THR B 158 ? 0.41551 0.43194 0.43780 0.06003 0.00208 0.01094 158 THR A C +2846 O O . THR B 158 ? 0.51050 0.53587 0.54185 0.05913 0.00286 0.01011 158 THR A O +2847 C CB . THR B 158 ? 0.44623 0.46012 0.46446 0.07058 -0.00016 0.00693 158 THR A CB +2848 O OG1 . THR B 158 ? 0.51966 0.52464 0.52967 0.06993 -0.00301 0.00865 158 THR A OG1 +2849 C CG2 . THR B 158 ? 0.52970 0.54019 0.54373 0.07623 0.00003 0.00466 158 THR A CG2 +2850 N N . ASN B 159 ? 0.39501 0.40448 0.41124 0.05689 0.00093 0.01304 159 ASN A N +2851 C CA . ASN B 159 ? 0.41082 0.42282 0.43105 0.05310 0.00010 0.01423 159 ASN A CA +2852 C C . ASN B 159 ? 0.34136 0.35381 0.36295 0.04870 0.00114 0.01576 159 ASN A C +2853 O O . ASN B 159 ? 0.35833 0.36423 0.37324 0.04713 0.00102 0.01663 159 ASN A O +2854 C CB . ASN B 159 ? 0.45154 0.45572 0.46443 0.05243 -0.00169 0.01468 159 ASN A CB +2855 C CG . ASN B 159 ? 0.52262 0.52959 0.53992 0.04867 -0.00208 0.01525 159 ASN A CG +2856 O OD1 . ASN B 159 ? 0.48333 0.49336 0.50493 0.04503 -0.00142 0.01608 159 ASN A OD1 +2857 N ND2 . ASN B 159 ? 0.53239 0.53765 0.54812 0.04973 -0.00337 0.01460 159 ASN A ND2 +2858 N N . PRO B 160 ? 0.38733 0.40642 0.41651 0.04670 0.00178 0.01603 160 PRO A N +2859 C CA . PRO B 160 ? 0.36574 0.38369 0.39477 0.04334 0.00200 0.01738 160 PRO A CA +2860 C C . PRO B 160 ? 0.38597 0.40035 0.41295 0.04059 0.00003 0.01827 160 PRO A C +2861 O O . PRO B 160 ? 0.34060 0.35186 0.36488 0.03864 -0.00072 0.01908 160 PRO A O +2862 C CB . PRO B 160 ? 0.35924 0.38396 0.39590 0.04221 0.00289 0.01725 160 PRO A CB +2863 C CG . PRO B 160 ? 0.34929 0.37889 0.39089 0.04377 0.00237 0.01617 160 PRO A CG +2864 C CD . PRO B 160 ? 0.35200 0.37884 0.38918 0.04741 0.00196 0.01504 160 PRO A CD +2865 N N . TYR B 161 ? 0.34383 0.35863 0.37207 0.04011 -0.00081 0.01779 161 TYR A N +2866 C CA . TYR B 161 ? 0.36027 0.37249 0.38726 0.03694 -0.00195 0.01775 161 TYR A CA +2867 C C . TYR B 161 ? 0.27835 0.28283 0.29621 0.03642 -0.00206 0.01769 161 TYR A C +2868 O O . TYR B 161 ? 0.32996 0.33265 0.34665 0.03349 -0.00300 0.01754 161 TYR A O +2869 C CB . TYR B 161 ? 0.35384 0.36769 0.38363 0.03586 -0.00191 0.01685 161 TYR A CB +2870 C CG . TYR B 161 ? 0.38443 0.40532 0.42252 0.03631 -0.00171 0.01689 161 TYR A CG +2871 C CD1 . TYR B 161 ? 0.38348 0.40845 0.42744 0.03501 -0.00220 0.01735 161 TYR A CD1 +2872 C CD2 . TYR B 161 ? 0.46648 0.48915 0.50572 0.03821 -0.00137 0.01639 161 TYR A CD2 +2873 C CE1 . TYR B 161 ? 0.44246 0.47265 0.49281 0.03517 -0.00181 0.01739 161 TYR A CE1 +2874 C CE2 . TYR B 161 ? 0.48247 0.51140 0.52894 0.03818 -0.00108 0.01630 161 TYR A CE2 +2875 C CZ . TYR B 161 ? 0.49351 0.52598 0.54531 0.03647 -0.00101 0.01684 161 TYR A CZ +2876 O OH . TYR B 161 ? 0.47621 0.51368 0.53399 0.03619 -0.00050 0.01675 161 TYR A OH +2877 N N . ALA B 162 ? 0.35384 0.35359 0.36515 0.03936 -0.00135 0.01750 162 ALA A N +2878 C CA . ALA B 162 ? 0.35370 0.34487 0.35503 0.03918 -0.00122 0.01754 162 ALA A CA +2879 C C . ALA B 162 ? 0.36164 0.35198 0.36159 0.03866 -0.00112 0.01834 162 ALA A C +2880 O O . ALA B 162 ? 0.34567 0.33013 0.33915 0.03650 -0.00159 0.01847 162 ALA A O +2881 C CB . ALA B 162 ? 0.34086 0.32673 0.33538 0.04348 -0.00083 0.01699 162 ALA A CB +2882 N N . MET B 163 ? 0.34803 0.34344 0.35312 0.04010 -0.00039 0.01874 163 MET A N +2883 C CA . MET B 163 ? 0.34966 0.34263 0.35184 0.03906 -0.00019 0.01952 163 MET A CA +2884 C C . MET B 163 ? 0.37452 0.36789 0.37863 0.03553 -0.00267 0.02009 163 MET A C +2885 O O . MET B 163 ? 0.33356 0.32160 0.33179 0.03386 -0.00385 0.02047 163 MET A O +2886 C CB . MET B 163 ? 0.33233 0.32967 0.33856 0.04061 0.00181 0.01942 163 MET A CB +2887 C CG . MET B 163 ? 0.34364 0.34195 0.34927 0.04440 0.00422 0.01801 163 MET A CG +2888 S SD . MET B 163 ? 0.40583 0.41217 0.41923 0.04487 0.00708 0.01688 163 MET A SD +2889 C CE . MET B 163 ? 0.41884 0.41908 0.42457 0.04438 0.01014 0.01654 163 MET A CE +2890 N N . ARG B 164 ? 0.36147 0.36114 0.37389 0.03459 -0.00377 0.01988 164 ARG A N +2891 C CA . ARG B 164 ? 0.32924 0.33041 0.34505 0.03198 -0.00661 0.01968 164 ARG A CA +2892 C C . ARG B 164 ? 0.35601 0.35375 0.36796 0.02951 -0.00767 0.01860 164 ARG A C +2893 O O . ARG B 164 ? 0.35565 0.35156 0.36600 0.02766 -0.01012 0.01834 164 ARG A O +2894 C CB . ARG B 164 ? 0.35578 0.36416 0.38119 0.03167 -0.00711 0.01906 164 ARG A CB +2895 C CG . ARG B 164 ? 0.39221 0.40392 0.42168 0.03313 -0.00639 0.01990 164 ARG A CG +2896 C CD . ARG B 164 ? 0.36166 0.37008 0.38840 0.03283 -0.00818 0.02093 164 ARG A CD +2897 N NE . ARG B 164 ? 0.31032 0.31823 0.33842 0.03155 -0.01215 0.02043 164 ARG A NE +2898 C CZ . ARG B 164 ? 0.33036 0.34216 0.36521 0.03159 -0.01453 0.01984 164 ARG A CZ +2899 N NH1 . ARG B 164 ? 0.35577 0.36769 0.39242 0.03103 -0.01864 0.01878 164 ARG A NH1 +2900 N NH2 . ARG B 164 ? 0.30625 0.32201 0.34629 0.03237 -0.01299 0.02000 164 ARG A NH2 +2901 N N . LEU B 165 ? 0.34678 0.34297 0.35646 0.02921 -0.00596 0.01772 165 LEU A N +2902 C CA . LEU B 165 ? 0.32424 0.31610 0.32894 0.02598 -0.00617 0.01635 165 LEU A CA +2903 C C . LEU B 165 ? 0.29577 0.27987 0.29065 0.02582 -0.00643 0.01703 165 LEU A C +2904 O O . LEU B 165 ? 0.35955 0.34200 0.35258 0.02271 -0.00816 0.01613 165 LEU A O +2905 C CB . LEU B 165 ? 0.31606 0.30484 0.31714 0.02564 -0.00398 0.01544 165 LEU A CB +2906 C CG . LEU B 165 ? 0.37900 0.36153 0.37290 0.02143 -0.00326 0.01373 165 LEU A CG +2907 C CD1 . LEU B 165 ? 0.38801 0.37666 0.38958 0.01684 -0.00461 0.01145 165 LEU A CD1 +2908 C CD2 . LEU B 165 ? 0.43260 0.40973 0.42062 0.02115 -0.00106 0.01300 165 LEU A CD2 +2909 N N . TYR B 166 ? 0.33276 0.31237 0.32159 0.02915 -0.00470 0.01824 166 TYR A N +2910 C CA . TYR B 166 ? 0.32267 0.29418 0.30150 0.02925 -0.00440 0.01882 166 TYR A CA +2911 C C . TYR B 166 ? 0.34611 0.31771 0.32530 0.02744 -0.00683 0.01937 166 TYR A C +2912 O O . TYR B 166 ? 0.36216 0.32838 0.33494 0.02490 -0.00811 0.01901 166 TYR A O +2913 C CB . TYR B 166 ? 0.32876 0.29762 0.30374 0.03371 -0.00198 0.01948 166 TYR A CB +2914 C CG . TYR B 166 ? 0.35160 0.31078 0.31500 0.03411 -0.00097 0.01967 166 TYR A CG +2915 C CD1 . TYR B 166 ? 0.38126 0.33746 0.34098 0.03344 -0.00106 0.02045 166 TYR A CD1 +2916 C CD2 . TYR B 166 ? 0.32493 0.27640 0.27955 0.03506 0.00007 0.01903 166 TYR A CD2 +2917 C CE1 . TYR B 166 ? 0.41471 0.36140 0.36322 0.03357 0.00010 0.02053 166 TYR A CE1 +2918 C CE2 . TYR B 166 ? 0.46288 0.40466 0.40622 0.03549 0.00108 0.01913 166 TYR A CE2 +2919 C CZ . TYR B 166 ? 0.46627 0.40617 0.40706 0.03471 0.00123 0.01985 166 TYR A CZ +2920 O OH . TYR B 166 ? 0.44292 0.37256 0.37188 0.03499 0.00249 0.01986 166 TYR A OH +2921 N N . GLU B 167 ? 0.34716 0.32416 0.33317 0.02848 -0.00787 0.02010 167 GLU A N +2922 C CA . GLU B 167 ? 0.36384 0.33904 0.34846 0.02722 -0.01085 0.02071 167 GLU A CA +2923 C C . GLU B 167 ? 0.34491 0.32288 0.33349 0.02420 -0.01477 0.01918 167 GLU A C +2924 O O . GLU B 167 ? 0.33939 0.31301 0.32298 0.02257 -0.01765 0.01905 167 GLU A O +2925 C CB . GLU B 167 ? 0.32216 0.30083 0.31161 0.02891 -0.01094 0.02172 167 GLU A CB +2926 C CG . GLU B 167 ? 0.34066 0.31655 0.32582 0.03105 -0.00695 0.02252 167 GLU A CG +2927 C CD . GLU B 167 ? 0.41690 0.39643 0.40681 0.03189 -0.00606 0.02305 167 GLU A CD +2928 O OE1 . GLU B 167 ? 0.43399 0.41324 0.42525 0.03090 -0.00917 0.02358 167 GLU A OE1 +2929 O OE2 . GLU B 167 ? 0.38836 0.37088 0.38054 0.03360 -0.00243 0.02266 167 GLU A OE2 +2930 N N . SER B 168 ? 0.29236 0.27786 0.29025 0.02331 -0.01502 0.01759 168 SER A N +2931 C CA . SER B 168 ? 0.31839 0.30781 0.32132 0.02021 -0.01823 0.01516 168 SER A CA +2932 C C . SER B 168 ? 0.32215 0.30631 0.31764 0.01682 -0.01751 0.01380 168 SER A C +2933 O O . SER B 168 ? 0.35930 0.34467 0.35606 0.01407 -0.02071 0.01187 168 SER A O +2934 C CB . SER B 168 ? 0.36546 0.36396 0.37985 0.01939 -0.01783 0.01310 168 SER A CB +2935 O OG . SER B 168 ? 0.34029 0.34338 0.36137 0.02228 -0.01828 0.01422 168 SER A OG +2936 N N . LEU B 169 ? 0.33763 0.31570 0.32517 0.01706 -0.01362 0.01451 169 LEU A N +2937 C CA . LEU B 169 ? 0.31529 0.28605 0.29333 0.01377 -0.01281 0.01342 169 LEU A CA +2938 C C . LEU B 169 ? 0.35946 0.32336 0.32904 0.01386 -0.01481 0.01466 169 LEU A C +2939 O O . LEU B 169 ? 0.37433 0.33591 0.34056 0.01019 -0.01687 0.01308 169 LEU A O +2940 C CB . LEU B 169 ? 0.34366 0.30756 0.31346 0.01475 -0.00864 0.01394 169 LEU A CB +2941 C CG . LEU B 169 ? 0.39328 0.36202 0.36930 0.01404 -0.00680 0.01260 169 LEU A CG +2942 C CD1 . LEU B 169 ? 0.40352 0.36380 0.36980 0.01609 -0.00366 0.01335 169 LEU A CD1 +2943 C CD2 . LEU B 169 ? 0.42079 0.39314 0.40094 0.00818 -0.00708 0.00921 169 LEU A CD2 +2944 N N . CYS B 170 ? 0.34149 0.30194 0.30729 0.01762 -0.01400 0.01716 170 CYS A N +2945 C CA . CYS B 170 ? 0.41579 0.36873 0.37266 0.01750 -0.01557 0.01834 170 CYS A CA +2946 C C . CYS B 170 ? 0.40278 0.35861 0.36353 0.01561 -0.02111 0.01749 170 CYS A C +2947 O O . CYS B 170 ? 0.34860 0.29796 0.30140 0.01371 -0.02347 0.01742 170 CYS A O +2948 C CB . CYS B 170 ? 0.39650 0.34661 0.35035 0.02134 -0.01311 0.02052 170 CYS A CB +2949 S SG . CYS B 170 ? 0.40745 0.35259 0.35480 0.02432 -0.00757 0.02088 170 CYS A SG +2950 N N . GLN B 171 ? 0.36380 0.32898 0.33645 0.01629 -0.02358 0.01659 171 GLN A N +2951 C CA . GLN B 171 ? 0.34286 0.31125 0.32013 0.01552 -0.02971 0.01532 171 GLN A CA +2952 C C . GLN B 171 ? 0.39939 0.36857 0.37636 0.01128 -0.03243 0.01232 171 GLN A C +2953 O O . GLN B 171 ? 0.39686 0.36430 0.37198 0.01057 -0.03786 0.01156 171 GLN A O +2954 C CB . GLN B 171 ? 0.35098 0.32963 0.34171 0.01727 -0.03132 0.01434 171 GLN A CB +2955 C CG . GLN B 171 ? 0.35977 0.34279 0.35695 0.01747 -0.03837 0.01239 171 GLN A CG +2956 C CD . GLN B 171 ? 0.35438 0.34698 0.36459 0.01964 -0.03947 0.01128 171 GLN A CD +2957 O OE1 . GLN B 171 ? 0.36581 0.35931 0.37763 0.02155 -0.03565 0.01310 171 GLN A OE1 +2958 N NE2 . GLN B 171 ? 0.35984 0.36000 0.37981 0.01945 -0.04480 0.00793 171 GLN A NE2 +2959 N N . TYR B 172 ? 0.36587 0.33644 0.34320 0.00817 -0.02876 0.01047 172 TYR A N +2960 C CA . TYR B 172 ? 0.38714 0.35889 0.36440 0.00309 -0.03029 0.00700 172 TYR A CA +2961 C C . TYR B 172 ? 0.40972 0.37005 0.37229 0.00045 -0.02702 0.00772 172 TYR A C +2962 O O . TYR B 172 ? 0.48197 0.44201 0.44281 -0.00463 -0.02691 0.00473 172 TYR A O +2963 C CB . TYR B 172 ? 0.38113 0.36295 0.36994 0.00029 -0.02836 0.00340 172 TYR A CB +2964 C CG . TYR B 172 ? 0.42620 0.41993 0.43042 0.00259 -0.03185 0.00182 172 TYR A CG +2965 C CD1 . TYR B 172 ? 0.39538 0.39201 0.40454 0.00647 -0.02981 0.00390 172 TYR A CD1 +2966 C CD2 . TYR B 172 ? 0.43126 0.43331 0.44511 0.00105 -0.03738 -0.00208 172 TYR A CD2 +2967 C CE1 . TYR B 172 ? 0.41598 0.42238 0.43823 0.00862 -0.03285 0.00243 172 TYR A CE1 +2968 C CE2 . TYR B 172 ? 0.41987 0.43234 0.44765 0.00378 -0.04081 -0.00386 172 TYR A CE2 +2969 C CZ . TYR B 172 ? 0.40069 0.41472 0.43208 0.00749 -0.03833 -0.00144 172 TYR A CZ +2970 O OH . TYR B 172 ? 0.38959 0.41300 0.43401 0.01032 -0.04169 -0.00324 172 TYR A OH +2971 N N . ARG B 173 ? 0.41939 0.37035 0.37144 0.00363 -0.02421 0.01122 173 ARG A N +2972 C CA . ARG B 173 ? 0.42827 0.36744 0.36578 0.00211 -0.02085 0.01199 173 ARG A CA +2973 C C . ARG B 173 ? 0.49338 0.42674 0.42311 -0.00137 -0.02440 0.01107 173 ARG A C +2974 O O . ARG B 173 ? 0.44586 0.37895 0.37568 -0.00014 -0.02891 0.01191 173 ARG A O +2975 C CB . ARG B 173 ? 0.46485 0.39726 0.39530 0.00708 -0.01746 0.01534 173 ARG A CB +2976 C CG . ARG B 173 ? 0.60013 0.51985 0.51549 0.00706 -0.01399 0.01628 173 ARG A CG +2977 C CD . ARG B 173 ? 0.61959 0.53699 0.53303 0.01245 -0.00983 0.01822 173 ARG A CD +2978 N NE . ARG B 173 ? 0.54260 0.46251 0.45948 0.01586 -0.01027 0.01996 173 ARG A NE +2979 C CZ . ARG B 173 ? 0.47300 0.39217 0.38935 0.02021 -0.00665 0.02103 173 ARG A CZ +2980 N NH1 . ARG B 173 ? 0.44776 0.36388 0.36061 0.02249 -0.00331 0.02063 173 ARG A NH1 +2981 N NH2 . ARG B 173 ? 0.45790 0.37891 0.37673 0.02224 -0.00640 0.02216 173 ARG A NH2 +2982 N N . LYS B 174 ? 0.46808 0.39560 0.38981 -0.00592 -0.02249 0.00930 174 LYS A N +2983 C CA . LYS B 174 ? 0.50489 0.42571 0.41762 -0.00966 -0.02537 0.00836 174 LYS A CA +2984 C C . LYS B 174 ? 0.53134 0.43810 0.42830 -0.00717 -0.02301 0.01164 174 LYS A C +2985 O O . LYS B 174 ? 0.56906 0.47181 0.46242 -0.00315 -0.01853 0.01383 174 LYS A O +2986 C CB . LYS B 174 ? 0.48429 0.40437 0.39454 -0.01636 -0.02372 0.00469 174 LYS A CB +2987 C CG . LYS B 174 ? 0.57053 0.50520 0.49715 -0.01930 -0.02495 0.00066 174 LYS A CG +2988 C CD . LYS B 174 ? 0.66083 0.59592 0.58593 -0.02729 -0.02367 -0.00401 174 LYS A CD +2989 C CE . LYS B 174 ? 0.63907 0.59052 0.58251 -0.03031 -0.02518 -0.00887 174 LYS A CE +2990 N NZ . LYS B 174 ? 0.50324 0.45907 0.45322 -0.02845 -0.02068 -0.00852 174 LYS A NZ +2991 N N . PRO B 175 ? 0.63670 0.53603 0.52438 -0.00936 -0.02608 0.01173 175 PRO A N +2992 C CA . PRO B 175 ? 0.68762 0.57301 0.55979 -0.00730 -0.02329 0.01451 175 PRO A CA +2993 C C . PRO B 175 ? 0.65674 0.53341 0.51920 -0.00640 -0.01682 0.01513 175 PRO A C +2994 O O . PRO B 175 ? 0.71833 0.58786 0.57365 -0.00215 -0.01336 0.01737 175 PRO A O +2995 C CB . PRO B 175 ? 0.67069 0.54953 0.53408 -0.01175 -0.02769 0.01343 175 PRO A CB +2996 C CG . PRO B 175 ? 0.65642 0.54731 0.53329 -0.01278 -0.03457 0.01138 175 PRO A CG +2997 C CD . PRO B 175 ? 0.55713 0.46091 0.44881 -0.01299 -0.03284 0.00928 175 PRO A CD +2998 N N . ASP B 176 ? 0.59689 0.47360 0.45868 -0.01013 -0.01499 0.01291 176 ASP A N +2999 C CA . ASP B 176 ? 0.63091 0.49717 0.48146 -0.00894 -0.00950 0.01345 176 ASP A CA +3000 C C . ASP B 176 ? 0.63765 0.50887 0.49528 -0.00355 -0.00650 0.01447 176 ASP A C +3001 O O . ASP B 176 ? 0.61833 0.48157 0.46768 -0.00201 -0.00273 0.01456 176 ASP A O +3002 C CB . ASP B 176 ? 0.68752 0.54887 0.53130 -0.01575 -0.00842 0.01059 176 ASP A CB +3003 C CG . ASP B 176 ? 0.74117 0.61490 0.59845 -0.01940 -0.00919 0.00767 176 ASP A CG +3004 O OD1 . ASP B 176 ? 0.58317 0.46835 0.45431 -0.01587 -0.01013 0.00818 176 ASP A OD1 +3005 O OD2 . ASP B 176 ? 0.72516 0.59673 0.57867 -0.02626 -0.00836 0.00454 176 ASP A OD2 +3006 N N . GLY B 177 ? 0.52486 0.40817 0.39672 -0.00054 -0.00840 0.01516 177 GLY A N +3007 C CA . GLY B 177 ? 0.50377 0.39232 0.38275 0.00433 -0.00597 0.01598 177 GLY A CA +3008 C C . GLY B 177 ? 0.47272 0.36794 0.35933 0.00188 -0.00552 0.01403 177 GLY A C +3009 O O . GLY B 177 ? 0.49538 0.39452 0.38740 0.00567 -0.00380 0.01462 177 GLY A O +3010 N N . SER B 178 ? 0.45361 0.35028 0.34079 -0.00465 -0.00686 0.01138 178 SER A N +3011 C CA . SER B 178 ? 0.51048 0.41258 0.40380 -0.00830 -0.00560 0.00881 178 SER A CA +3012 C C . SER B 178 ? 0.45237 0.37044 0.36366 -0.00946 -0.00914 0.00716 178 SER A C +3013 O O . SER B 178 ? 0.47067 0.39393 0.38768 -0.00816 -0.01323 0.00780 178 SER A O +3014 C CB . SER B 178 ? 0.51999 0.41335 0.40227 -0.01541 -0.00380 0.00612 178 SER A CB +3015 O OG . SER B 178 ? 0.52347 0.42391 0.41209 -0.02119 -0.00719 0.00324 178 SER A OG +3016 N N . GLY B 179 ? 0.44787 0.37266 0.36715 -0.01157 -0.00753 0.00500 179 GLY A N +3017 C CA . GLY B 179 ? 0.46773 0.40766 0.40433 -0.01268 -0.01051 0.00279 179 GLY A CA +3018 C C . GLY B 179 ? 0.51332 0.45831 0.45606 -0.01607 -0.00738 -0.00010 179 GLY A C +3019 O O . GLY B 179 ? 0.48381 0.42036 0.41754 -0.01614 -0.00316 0.00050 179 GLY A O +3020 N N . ILE B 180 ? 0.45563 0.41400 0.41342 -0.01879 -0.00966 -0.00354 180 ILE A N +3021 C CA . ILE B 180 ? 0.38687 0.35236 0.35334 -0.02192 -0.00670 -0.00673 180 ILE A CA +3022 C C . ILE B 180 ? 0.41802 0.39839 0.40256 -0.01854 -0.01048 -0.00736 180 ILE A C +3023 O O . ILE B 180 ? 0.42158 0.40904 0.41380 -0.01824 -0.01555 -0.00868 180 ILE A O +3024 C CB . ILE B 180 ? 0.50117 0.46719 0.46666 -0.03097 -0.00426 -0.01222 180 ILE A CB +3025 C CG1 . ILE B 180 ? 0.57614 0.55108 0.55250 -0.03455 -0.00100 -0.01619 180 ILE A CG1 +3026 C CG2 . ILE B 180 ? 0.56606 0.53873 0.53742 -0.03380 -0.00909 -0.01505 180 ILE A CG2 +3027 C CD1 . ILE B 180 ? 0.73869 0.70788 0.70733 -0.04374 0.00449 -0.02076 180 ILE A CD1 +3028 N N . VAL B 181 ? 0.39265 0.37648 0.38272 -0.01551 -0.00849 -0.00623 181 VAL A N +3029 C CA . VAL B 181 ? 0.41932 0.41520 0.42461 -0.01139 -0.01187 -0.00610 181 VAL A CA +3030 C C . VAL B 181 ? 0.42943 0.43242 0.44393 -0.01347 -0.00853 -0.00894 181 VAL A C +3031 O O . VAL B 181 ? 0.39096 0.38752 0.39864 -0.01332 -0.00425 -0.00751 181 VAL A O +3032 C CB . VAL B 181 ? 0.39524 0.38787 0.39789 -0.00408 -0.01334 -0.00084 181 VAL A CB +3033 C CG1 . VAL B 181 ? 0.41261 0.41618 0.42937 -0.00058 -0.01711 -0.00101 181 VAL A CG1 +3034 C CG2 . VAL B 181 ? 0.43531 0.41895 0.42675 -0.00224 -0.01539 0.00203 181 VAL A CG2 +3035 N N . SER B 182 ? 0.39979 0.41581 0.42974 -0.01487 -0.01079 -0.01301 182 SER A N +3036 C CA A SER B 182 ? 0.37058 0.39445 0.41086 -0.01642 -0.00771 -0.01595 182 SER A CA +3037 C CA B SER B 182 ? 0.37000 0.39385 0.41025 -0.01642 -0.00770 -0.01594 182 SER A CA +3038 C C . SER B 182 ? 0.41672 0.44798 0.46760 -0.00991 -0.01105 -0.01383 182 SER A C +3039 O O . SER B 182 ? 0.44630 0.48356 0.50460 -0.00676 -0.01672 -0.01399 182 SER A O +3040 C CB A SER B 182 ? 0.41448 0.44848 0.46559 -0.02297 -0.00697 -0.02307 182 SER A CB +3041 C CB B SER B 182 ? 0.41435 0.44828 0.46540 -0.02302 -0.00686 -0.02307 182 SER A CB +3042 O OG A SER B 182 ? 0.39734 0.44091 0.46111 -0.02351 -0.00475 -0.02621 182 SER A OG +3043 O OG B SER B 182 ? 0.43449 0.46042 0.47446 -0.03022 -0.00237 -0.02538 182 SER A OG +3044 N N . LEU B 183 ? 0.36667 0.39628 0.41693 -0.00800 -0.00777 -0.01188 183 LEU A N +3045 C CA . LEU B 183 ? 0.36910 0.40453 0.42809 -0.00242 -0.01003 -0.00986 183 LEU A CA +3046 C C . LEU B 183 ? 0.44206 0.48386 0.50982 -0.00457 -0.00636 -0.01301 183 LEU A C +3047 O O . LEU B 183 ? 0.38360 0.41964 0.44439 -0.00807 -0.00119 -0.01349 183 LEU A O +3048 C CB . LEU B 183 ? 0.39289 0.41998 0.44233 0.00265 -0.00983 -0.00403 183 LEU A CB +3049 C CG . LEU B 183 ? 0.39448 0.41418 0.43418 0.00502 -0.01254 -0.00072 183 LEU A CG +3050 C CD1 . LEU B 183 ? 0.40768 0.42053 0.43941 0.00943 -0.01111 0.00390 183 LEU A CD1 +3051 C CD2 . LEU B 183 ? 0.36871 0.39381 0.41538 0.00732 -0.01843 -0.00109 183 LEU A CD2 +3052 N N . LYS B 184 ? 0.37409 0.42656 0.45603 -0.00229 -0.00906 -0.01513 184 LYS A N +3053 C CA . LYS B 184 ? 0.36569 0.42413 0.45614 -0.00411 -0.00531 -0.01821 184 LYS A CA +3054 C C . LYS B 184 ? 0.33412 0.38707 0.41926 -0.00080 -0.00318 -0.01383 184 LYS A C +3055 O O . LYS B 184 ? 0.39673 0.44624 0.47807 0.00439 -0.00601 -0.00916 184 LYS A O +3056 C CB . LYS B 184 ? 0.32702 0.39846 0.43450 -0.00206 -0.00903 -0.02217 184 LYS A CB +3057 C CG . LYS B 184 ? 0.34161 0.42120 0.45746 -0.00594 -0.01073 -0.02817 184 LYS A CG +3058 C CD . LYS B 184 ? 0.44236 0.53602 0.57689 -0.00416 -0.01311 -0.03352 184 LYS A CD +3059 C CE . LYS B 184 ? 0.61225 0.71465 0.75634 -0.00350 -0.01953 -0.03782 184 LYS A CE +3060 N NZ . LYS B 184 ? 0.74680 0.84967 0.89360 0.00459 -0.02784 -0.03488 184 LYS A NZ +3061 N N . ILE B 185 ? 0.37838 0.43054 0.46326 -0.00419 0.00201 -0.01574 185 ILE A N +3062 C CA . ILE B 185 ? 0.41408 0.46034 0.49281 -0.00158 0.00395 -0.01194 185 ILE A CA +3063 C C . ILE B 185 ? 0.46505 0.51771 0.55315 0.00378 0.00094 -0.01025 185 ILE A C +3064 O O . ILE B 185 ? 0.35675 0.40530 0.43992 0.00804 -0.00044 -0.00575 185 ILE A O +3065 C CB . ILE B 185 ? 0.46631 0.50870 0.54102 -0.00685 0.00998 -0.01458 185 ILE A CB +3066 C CG1 . ILE B 185 ? 0.58109 0.61229 0.64103 -0.01123 0.01273 -0.01464 185 ILE A CG1 +3067 C CG2 . ILE B 185 ? 0.43735 0.47586 0.50862 -0.00385 0.01111 -0.01141 185 ILE A CG2 +3068 C CD1 . ILE B 185 ? 0.68907 0.71629 0.74484 -0.01858 0.01887 -0.01898 185 ILE A CD1 +3069 N N . ASP B 186 ? 0.41986 0.48257 0.52156 0.00369 -0.00013 -0.01415 186 ASP A N +3070 C CA A ASP B 186 ? 0.44115 0.50832 0.55032 0.00889 -0.00313 -0.01260 186 ASP A CA +3071 C CA B ASP B 186 ? 0.43728 0.50441 0.54641 0.00889 -0.00312 -0.01259 186 ASP A CA +3072 C C . ASP B 186 ? 0.36100 0.42581 0.46715 0.01382 -0.00867 -0.00876 186 ASP A C +3073 O O . ASP B 186 ? 0.38411 0.44706 0.48918 0.01787 -0.01016 -0.00539 186 ASP A O +3074 C CB A ASP B 186 ? 0.43789 0.51598 0.56224 0.00845 -0.00364 -0.01806 186 ASP A CB +3075 C CB B ASP B 186 ? 0.44194 0.51997 0.56620 0.00839 -0.00356 -0.01807 186 ASP A CB +3076 C CG A ASP B 186 ? 0.50468 0.58939 0.63593 0.00608 -0.00581 -0.02285 186 ASP A CG +3077 C CG B ASP B 186 ? 0.50874 0.58835 0.63590 0.00433 0.00253 -0.02124 186 ASP A CG +3078 O OD1 A ASP B 186 ? 0.47027 0.55201 0.59647 0.00727 -0.00973 -0.02097 186 ASP A OD1 +3079 O OD1 B ASP B 186 ? 0.54975 0.62111 0.66599 0.00137 0.00676 -0.01937 186 ASP A OD1 +3080 O OD2 A ASP B 186 ? 0.59600 0.68927 0.73813 0.00280 -0.00348 -0.02892 186 ASP A OD2 +3081 O OD2 B ASP B 186 ? 0.53661 0.62505 0.67639 0.00428 0.00297 -0.02575 186 ASP A OD2 +3082 N N . TRP B 187 ? 0.39501 0.45919 0.49897 0.01305 -0.01149 -0.00940 187 TRP A N +3083 C CA . TRP B 187 ? 0.33864 0.39856 0.43733 0.01704 -0.01634 -0.00578 187 TRP A CA +3084 C C . TRP B 187 ? 0.35019 0.40103 0.43667 0.01837 -0.01432 -0.00072 187 TRP A C +3085 O O . TRP B 187 ? 0.34299 0.39086 0.42656 0.02211 -0.01636 0.00263 187 TRP A O +3086 C CB . TRP B 187 ? 0.32889 0.38942 0.42686 0.01517 -0.01939 -0.00790 187 TRP A CB +3087 C CG . TRP B 187 ? 0.39488 0.45011 0.48649 0.01863 -0.02453 -0.00471 187 TRP A CG +3088 C CD1 . TRP B 187 ? 0.36840 0.42641 0.46503 0.02181 -0.03084 -0.00573 187 TRP A CD1 +3089 C CD2 . TRP B 187 ? 0.33040 0.37580 0.40867 0.01922 -0.02387 -0.00034 187 TRP A CD2 +3090 N NE1 . TRP B 187 ? 0.36538 0.41491 0.45150 0.02383 -0.03392 -0.00206 187 TRP A NE1 +3091 C CE2 . TRP B 187 ? 0.36538 0.40766 0.44073 0.02215 -0.02938 0.00113 187 TRP A CE2 +3092 C CE3 . TRP B 187 ? 0.33561 0.37413 0.40386 0.01784 -0.01934 0.00218 187 TRP A CE3 +3093 C CZ2 . TRP B 187 ? 0.34696 0.37983 0.41002 0.02310 -0.02966 0.00491 187 TRP A CZ2 +3094 C CZ3 . TRP B 187 ? 0.35583 0.38614 0.41323 0.01948 -0.01998 0.00573 187 TRP A CZ3 +3095 C CH2 . TRP B 187 ? 0.37484 0.40253 0.42982 0.02174 -0.02469 0.00700 187 TRP A CH2 +3096 N N . ILE B 188 ? 0.30121 0.34719 0.38011 0.01532 -0.01026 -0.00044 188 ILE A N +3097 C CA . ILE B 188 ? 0.31059 0.34888 0.37905 0.01722 -0.00866 0.00365 188 ILE A CA +3098 C C . ILE B 188 ? 0.32903 0.36876 0.40019 0.01995 -0.00766 0.00552 188 ILE A C +3099 O O . ILE B 188 ? 0.32294 0.36000 0.39044 0.02308 -0.00851 0.00863 188 ILE A O +3100 C CB . ILE B 188 ? 0.31932 0.35125 0.37875 0.01390 -0.00497 0.00311 188 ILE A CB +3101 C CG1 . ILE B 188 ? 0.37277 0.40178 0.42751 0.01123 -0.00600 0.00179 188 ILE A CG1 +3102 C CG2 . ILE B 188 ? 0.37457 0.39975 0.42495 0.01680 -0.00369 0.00665 188 ILE A CG2 +3103 C CD1 . ILE B 188 ? 0.35837 0.37913 0.40226 0.00743 -0.00222 0.00098 188 ILE A CD1 +3104 N N . ILE B 189 ? 0.40583 0.44974 0.48329 0.01836 -0.00548 0.00332 189 ILE A N +3105 C CA . ILE B 189 ? 0.38474 0.42977 0.46445 0.02049 -0.00447 0.00487 189 ILE A CA +3106 C C . ILE B 189 ? 0.35332 0.40094 0.43760 0.02401 -0.00781 0.00630 189 ILE A C +3107 O O . ILE B 189 ? 0.40646 0.45216 0.48816 0.02628 -0.00766 0.00897 189 ILE A O +3108 C CB . ILE B 189 ? 0.42349 0.47195 0.50880 0.01770 -0.00142 0.00184 189 ILE A CB +3109 C CG1 . ILE B 189 ? 0.44087 0.48339 0.51787 0.01415 0.00221 0.00105 189 ILE A CG1 +3110 C CG2 . ILE B 189 ? 0.44657 0.49675 0.53523 0.01982 -0.00088 0.00314 189 ILE A CG2 +3111 C CD1 . ILE B 189 ? 0.52578 0.57075 0.60711 0.00949 0.00572 -0.00324 189 ILE A CD1 +3112 N N . GLU B 190 ? 0.38475 0.43630 0.47539 0.02442 -0.01099 0.00424 190 GLU A N +3113 C CA . GLU B 190 ? 0.37032 0.42237 0.46375 0.02797 -0.01471 0.00537 190 GLU A CA +3114 C C . GLU B 190 ? 0.38767 0.43313 0.47209 0.02988 -0.01669 0.00884 190 GLU A C +3115 O O . GLU B 190 ? 0.38957 0.43200 0.47100 0.03187 -0.01682 0.01126 190 GLU A O +3116 C CB . GLU B 190 ? 0.35993 0.41758 0.46230 0.02855 -0.01845 0.00176 190 GLU A CB +3117 C CG . GLU B 190 ? 0.43538 0.49153 0.53892 0.03279 -0.02324 0.00280 190 GLU A CG +3118 C CD . GLU B 190 ? 0.52178 0.58374 0.63466 0.03436 -0.02800 -0.00124 190 GLU A CD +3119 O OE1 . GLU B 190 ? 0.49861 0.56006 0.61004 0.03438 -0.03175 -0.00210 190 GLU A OE1 +3120 O OE2 . GLU B 190 ? 0.52785 0.59511 0.64980 0.03571 -0.02816 -0.00387 190 GLU A OE2 +3121 N N . ARG B 191 ? 0.38173 0.42448 0.46129 0.02886 -0.01794 0.00883 191 ARG A N +3122 C CA . ARG B 191 ? 0.30678 0.34279 0.37762 0.03046 -0.01984 0.01168 191 ARG A CA +3123 C C . ARG B 191 ? 0.36520 0.39704 0.42869 0.03052 -0.01604 0.01432 191 ARG A C +3124 O O . ARG B 191 ? 0.34099 0.36882 0.39965 0.03202 -0.01604 0.01653 191 ARG A O +3125 C CB . ARG B 191 ? 0.28711 0.32126 0.35493 0.02931 -0.02267 0.01060 191 ARG A CB +3126 C CG . ARG B 191 ? 0.28459 0.32455 0.36121 0.02929 -0.02699 0.00700 191 ARG A CG +3127 C CD . ARG B 191 ? 0.33510 0.37507 0.41514 0.03301 -0.03126 0.00725 191 ARG A CD +3128 N NE . ARG B 191 ? 0.35087 0.39731 0.44055 0.03389 -0.03597 0.00320 191 ARG A NE +3129 C CZ . ARG B 191 ? 0.34202 0.38716 0.43045 0.03477 -0.04155 0.00202 191 ARG A CZ +3130 N NH1 . ARG B 191 ? 0.32504 0.36144 0.40172 0.03452 -0.04272 0.00491 191 ARG A NH1 +3131 N NH2 . ARG B 191 ? 0.36594 0.41876 0.46516 0.03593 -0.04606 -0.00245 191 ARG A NH2 +3132 N N . TYR B 192 ? 0.29440 0.32662 0.35639 0.02890 -0.01281 0.01381 192 TYR A N +3133 C CA . TYR B 192 ? 0.25874 0.28801 0.31510 0.02985 -0.00990 0.01571 192 TYR A CA +3134 C C . TYR B 192 ? 0.30112 0.33380 0.36181 0.03068 -0.00805 0.01604 192 TYR A C +3135 O O . TYR B 192 ? 0.36986 0.40164 0.42757 0.03173 -0.00600 0.01709 192 TYR A O +3136 C CB . TYR B 192 ? 0.29929 0.32568 0.35041 0.02858 -0.00785 0.01513 192 TYR A CB +3137 C CG . TYR B 192 ? 0.31045 0.33248 0.35581 0.02724 -0.00909 0.01475 192 TYR A CG +3138 C CD1 . TYR B 192 ? 0.32025 0.34107 0.36487 0.02750 -0.01218 0.01512 192 TYR A CD1 +3139 C CD2 . TYR B 192 ? 0.32353 0.34147 0.36292 0.02560 -0.00734 0.01397 192 TYR A CD2 +3140 C CE1 . TYR B 192 ? 0.32763 0.34434 0.36667 0.02594 -0.01350 0.01461 192 TYR A CE1 +3141 C CE2 . TYR B 192 ? 0.33351 0.34699 0.36705 0.02390 -0.00822 0.01347 192 TYR A CE2 +3142 C CZ . TYR B 192 ? 0.33123 0.34465 0.36509 0.02401 -0.01126 0.01377 192 TYR A CZ +3143 O OH . TYR B 192 ? 0.32380 0.33265 0.35150 0.02207 -0.01230 0.01317 192 TYR A OH +3144 N N . GLN B 193 ? 0.37954 0.41634 0.44744 0.03035 -0.00889 0.01484 193 GLN A N +3145 C CA A GLN B 193 ? 0.37371 0.41330 0.44554 0.03083 -0.00730 0.01506 193 GLN A CA +3146 C CA B GLN B 193 ? 0.37433 0.41387 0.44608 0.03085 -0.00729 0.01509 193 GLN A CA +3147 C C . GLN B 193 ? 0.36777 0.40753 0.43772 0.03029 -0.00447 0.01497 193 GLN A C +3148 O O . GLN B 193 ? 0.48733 0.52743 0.55618 0.03135 -0.00318 0.01598 193 GLN A O +3149 C CB A GLN B 193 ? 0.39716 0.43476 0.46685 0.03234 -0.00774 0.01692 193 GLN A CB +3150 C CB B GLN B 193 ? 0.38254 0.42007 0.45195 0.03234 -0.00759 0.01698 193 GLN A CB +3151 C CG A GLN B 193 ? 0.36938 0.40550 0.44056 0.03325 -0.01124 0.01678 193 GLN A CG +3152 C CG B GLN B 193 ? 0.40456 0.43897 0.47269 0.03325 -0.01097 0.01740 193 GLN A CG +3153 C CD A GLN B 193 ? 0.38523 0.41692 0.45210 0.03416 -0.01150 0.01852 193 GLN A CD +3154 C CD B GLN B 193 ? 0.41444 0.45121 0.48900 0.03399 -0.01307 0.01616 193 GLN A CD +3155 O OE1 A GLN B 193 ? 0.44038 0.47026 0.50277 0.03370 -0.00891 0.01971 193 GLN A OE1 +3156 O OE1 B GLN B 193 ? 0.46239 0.49589 0.53559 0.03546 -0.01650 0.01638 193 GLN A OE1 +3157 N NE2 A GLN B 193 ? 0.46400 0.49354 0.53191 0.03543 -0.01464 0.01830 193 GLN A NE2 +3158 N NE2 B GLN B 193 ? 0.38078 0.42240 0.46163 0.03320 -0.01121 0.01470 193 GLN A NE2 +3159 N N . LEU B 194 ? 0.36724 0.40629 0.43631 0.02846 -0.00364 0.01342 194 LEU A N +3160 C CA . LEU B 194 ? 0.38097 0.41777 0.44593 0.02809 -0.00162 0.01327 194 LEU A CA +3161 C C . LEU B 194 ? 0.48672 0.52644 0.55598 0.02785 -0.00042 0.01286 194 LEU A C +3162 O O . LEU B 194 ? 0.41476 0.45780 0.49029 0.02667 -0.00031 0.01164 194 LEU A O +3163 C CB . LEU B 194 ? 0.39924 0.43269 0.46056 0.02534 -0.00062 0.01148 194 LEU A CB +3164 C CG . LEU B 194 ? 0.43495 0.46430 0.49042 0.02500 -0.00149 0.01167 194 LEU A CG +3165 C CD1 . LEU B 194 ? 0.36476 0.39006 0.41580 0.02136 0.00025 0.00951 194 LEU A CD1 +3166 C CD2 . LEU B 194 ? 0.37702 0.40250 0.42576 0.02807 -0.00176 0.01375 194 LEU A CD2 +3167 N N . PRO B 195 ? 0.55631 0.59493 0.62249 0.02914 0.00026 0.01357 195 PRO A N +3168 C CA . PRO B 195 ? 0.60227 0.64324 0.67180 0.02872 0.00118 0.01318 195 PRO A CA +3169 C C . PRO B 195 ? 0.56427 0.60317 0.63324 0.02588 0.00273 0.01134 195 PRO A C +3170 O O . PRO B 195 ? 0.52262 0.55812 0.58813 0.02395 0.00341 0.01018 195 PRO A O +3171 C CB . PRO B 195 ? 0.65170 0.69195 0.71751 0.03104 0.00082 0.01390 195 PRO A CB +3172 C CG . PRO B 195 ? 0.60644 0.64545 0.66892 0.03310 0.00001 0.01479 195 PRO A CG +3173 C CD . PRO B 195 ? 0.59050 0.62613 0.65048 0.03148 -0.00014 0.01450 195 PRO A CD +3174 N N . GLN B 196 ? 0.63430 0.67489 0.70630 0.02508 0.00372 0.01083 196 GLN A N +3175 C CA . GLN B 196 ? 0.59611 0.63429 0.66728 0.02191 0.00589 0.00881 196 GLN A CA +3176 C C . GLN B 196 ? 0.53663 0.56696 0.59753 0.02094 0.00643 0.00846 196 GLN A C +3177 O O . GLN B 196 ? 0.67024 0.69652 0.72797 0.01741 0.00870 0.00648 196 GLN A O +3178 C CB . GLN B 196 ? 0.62106 0.66129 0.69576 0.02144 0.00681 0.00856 196 GLN A CB +3179 C CG . GLN B 196 ? 0.76710 0.80491 0.84149 0.01779 0.00970 0.00614 196 GLN A CG +3180 C CD . GLN B 196 ? 0.81961 0.86128 0.90112 0.01589 0.01108 0.00373 196 GLN A CD +3181 O OE1 . GLN B 196 ? 0.76003 0.80704 0.84873 0.01783 0.00944 0.00402 196 GLN A OE1 +3182 N NE2 . GLN B 196 ? 0.89854 0.93716 0.97774 0.01200 0.01404 0.00098 196 GLN A NE2 +3183 N N . SER B 197 ? 0.71272 0.74034 0.76795 0.02403 0.00444 0.01003 197 SER A N +3184 C CA . SER B 197 ? 0.79864 0.81713 0.84248 0.02421 0.00404 0.00986 197 SER A CA +3185 C C . SER B 197 ? 0.86170 0.87498 0.90000 0.02221 0.00505 0.00914 197 SER A C +3186 O O . SER B 197 ? 0.96240 0.96589 0.98956 0.02106 0.00552 0.00856 197 SER A O +3187 C CB . SER B 197 ? 0.84489 0.86326 0.88582 0.02900 0.00109 0.01121 197 SER A CB +3188 O OG . SER B 197 ? 0.84126 0.86729 0.88997 0.03060 0.00031 0.01167 197 SER A OG +3189 N N . TYR B 198 ? 0.74578 0.76441 0.79055 0.02166 0.00518 0.00905 198 TYR A N +3190 C CA . TYR B 198 ? 0.63461 0.64927 0.67464 0.02006 0.00560 0.00844 198 TYR A CA +3191 C C . TYR B 198 ? 0.64122 0.65778 0.68540 0.01508 0.00811 0.00565 198 TYR A C +3192 O O . TYR B 198 ? 0.61965 0.63426 0.66129 0.01316 0.00847 0.00470 198 TYR A O +3193 C CB . TYR B 198 ? 0.57754 0.59628 0.62087 0.02306 0.00345 0.01007 198 TYR A CB +3194 C CG . TYR B 198 ? 0.59286 0.60964 0.63165 0.02763 0.00155 0.01200 198 TYR A CG +3195 C CD1 . TYR B 198 ? 0.62305 0.64238 0.66378 0.03038 0.00066 0.01266 198 TYR A CD1 +3196 C CD2 . TYR B 198 ? 0.56058 0.57376 0.59401 0.02912 0.00073 0.01273 198 TYR A CD2 +3197 C CE1 . TYR B 198 ? 0.65763 0.67697 0.69611 0.03461 -0.00097 0.01354 198 TYR A CE1 +3198 C CE2 . TYR B 198 ? 0.52305 0.53533 0.55348 0.03347 -0.00065 0.01386 198 TYR A CE2 +3199 C CZ . TYR B 198 ? 0.59701 0.61295 0.63059 0.03627 -0.00148 0.01403 198 TYR A CZ +3200 O OH . TYR B 198 ? 0.56676 0.58327 0.59889 0.04065 -0.00272 0.01429 198 TYR A OH +3201 N N . GLN B 199 ? 0.68717 0.70804 0.73824 0.01290 0.00994 0.00392 199 GLN A N +3202 C CA . GLN B 199 ? 0.61023 0.63734 0.67032 0.00958 0.01154 0.00085 199 GLN A CA +3203 C C . GLN B 199 ? 0.60120 0.62378 0.65722 0.00355 0.01582 -0.00284 199 GLN A C +3204 O O . GLN B 199 ? 0.69228 0.71758 0.75168 0.00034 0.01699 -0.00566 199 GLN A O +3205 C CB . GLN B 199 ? 0.59083 0.62652 0.66264 0.01127 0.01089 0.00064 199 GLN A CB +3206 C CG . GLN B 199 ? 0.58263 0.62139 0.65686 0.01632 0.00734 0.00406 199 GLN A CG +3207 C CD . GLN B 199 ? 0.58742 0.63368 0.67242 0.01799 0.00592 0.00369 199 GLN A CD +3208 O OE1 . GLN B 199 ? 0.61810 0.66841 0.71025 0.01613 0.00724 0.00076 199 GLN A OE1 +3209 N NE2 . GLN B 199 ? 0.48798 0.53545 0.57360 0.02148 0.00337 0.00637 199 GLN A NE2 +3210 N N . ARG B 200 ? 0.52845 0.54376 0.57677 0.00147 0.01833 -0.00326 200 ARG A N +3211 C CA . ARG B 200 ? 0.55051 0.55900 0.59202 -0.00505 0.02307 -0.00686 200 ARG A CA +3212 C C . ARG B 200 ? 0.45474 0.45365 0.48371 -0.00681 0.02323 -0.00664 200 ARG A C +3213 O O . ARG B 200 ? 0.63487 0.62849 0.65613 -0.00251 0.01989 -0.00325 200 ARG A O +3214 C CB . ARG B 200 ? 0.62068 0.62086 0.65379 -0.00678 0.02538 -0.00697 200 ARG A CB +3215 N N . MET B 201 ? 0.48109 0.47773 0.50803 -0.01340 0.02746 -0.01071 201 MET A N +3216 C CA . MET B 201 ? 0.60094 0.59008 0.61785 -0.01563 0.02773 -0.01098 201 MET A CA +3217 C C . MET B 201 ? 0.73037 0.70319 0.72783 -0.01374 0.02651 -0.00791 201 MET A C +3218 O O . MET B 201 ? 0.75441 0.72349 0.74610 -0.01129 0.02400 -0.00599 201 MET A O +3219 C CB . MET B 201 ? 0.66607 0.65517 0.68361 -0.02421 0.03336 -0.01664 201 MET A CB +3220 C CG . MET B 201 ? 0.62288 0.60775 0.63394 -0.02744 0.03379 -0.01785 201 MET A CG +3221 S SD . MET B 201 ? 0.60693 0.60370 0.62978 -0.02260 0.02814 -0.01620 201 MET A SD +3222 C CE . MET B 201 ? 0.70348 0.71739 0.74725 -0.01704 0.02471 -0.01560 201 MET A CE +3223 N N . PRO B 202 ? 0.80844 0.77053 0.79468 -0.01437 0.02774 -0.00743 202 PRO A N +3224 C CA . PRO B 202 ? 0.76228 0.70896 0.73031 -0.01095 0.02507 -0.00448 202 PRO A CA +3225 C C . PRO B 202 ? 0.70079 0.65274 0.67334 -0.00208 0.01910 -0.00038 202 PRO A C +3226 O O . PRO B 202 ? 0.60617 0.54943 0.56785 0.00180 0.01622 0.00167 202 PRO A O +3227 C CB . PRO B 202 ? 0.78807 0.72238 0.74373 -0.01405 0.02755 -0.00547 202 PRO A CB +3228 C CG . PRO B 202 ? 0.78244 0.72382 0.74766 -0.02115 0.03329 -0.00974 202 PRO A CG +3229 C CD . PRO B 202 ? 0.81229 0.77368 0.79970 -0.01863 0.03174 -0.00999 202 PRO A CD +3230 N N . ASP B 203 ? 0.70741 0.67307 0.69547 0.00106 0.01744 0.00051 203 ASP A N +3231 C CA . ASP B 203 ? 0.68748 0.65899 0.68061 0.00850 0.01262 0.00377 203 ASP A CA +3232 C C . ASP B 203 ? 0.62535 0.60484 0.62622 0.01070 0.01097 0.00473 203 ASP A C +3233 O O . ASP B 203 ? 0.52535 0.50445 0.52421 0.01596 0.00778 0.00700 203 ASP A O +3234 C CB . ASP B 203 ? 0.82303 0.80424 0.82765 0.01024 0.01193 0.00422 203 ASP A CB +3235 C CG . ASP B 203 ? 0.96360 0.93800 0.96215 0.00671 0.01439 0.00271 203 ASP A CG +3236 O OD1 . ASP B 203 ? 1.01697 0.97698 0.99956 0.00494 0.01509 0.00227 203 ASP A OD1 +3237 O OD2 . ASP B 203 ? 0.95071 0.93301 0.95933 0.00573 0.01559 0.00196 203 ASP A OD2 +3238 N N . PHE B 204 ? 0.57695 0.56392 0.58700 0.00684 0.01298 0.00269 204 PHE A N +3239 C CA . PHE B 204 ? 0.54490 0.53631 0.55888 0.00784 0.01145 0.00319 204 PHE A CA +3240 C C . PHE B 204 ? 0.56115 0.54054 0.56042 0.00759 0.01137 0.00372 204 PHE A C +3241 O O . PHE B 204 ? 0.45977 0.43886 0.45732 0.01156 0.00883 0.00577 204 PHE A O +3242 C CB . PHE B 204 ? 0.48274 0.48250 0.50726 0.00313 0.01341 -0.00003 204 PHE A CB +3243 C CG . PHE B 204 ? 0.41414 0.41913 0.44360 0.00423 0.01109 0.00034 204 PHE A CG +3244 C CD1 . PHE B 204 ? 0.42135 0.43537 0.46102 0.00855 0.00785 0.00216 204 PHE A CD1 +3245 C CD2 . PHE B 204 ? 0.43734 0.43734 0.46034 0.00048 0.01223 -0.00132 204 PHE A CD2 +3246 C CE1 . PHE B 204 ? 0.39597 0.41314 0.43848 0.00943 0.00546 0.00251 204 PHE A CE1 +3247 C CE2 . PHE B 204 ? 0.46089 0.46515 0.48777 0.00129 0.00981 -0.00108 204 PHE A CE2 +3248 C CZ . PHE B 204 ? 0.38894 0.40162 0.42546 0.00595 0.00624 0.00092 204 PHE A CZ +3249 N N . ARG B 205 ? 0.41430 0.38275 0.40196 0.00257 0.01454 0.00167 205 ARG A N +3250 C CA . ARG B 205 ? 0.52168 0.47611 0.49287 0.00173 0.01484 0.00193 205 ARG A CA +3251 C C . ARG B 205 ? 0.54662 0.49360 0.50864 0.00894 0.01107 0.00506 205 ARG A C +3252 O O . ARG B 205 ? 0.52202 0.46379 0.47720 0.01173 0.00941 0.00632 205 ARG A O +3253 C CB . ARG B 205 ? 0.59594 0.53838 0.55485 -0.00546 0.01939 -0.00103 205 ARG A CB +3254 C CG . ARG B 205 ? 0.73273 0.66286 0.67730 -0.00977 0.02145 -0.00231 205 ARG A CG +3255 C CD . ARG B 205 ? 0.77213 0.68895 0.70302 -0.01778 0.02672 -0.00556 205 ARG A CD +3256 N NE . ARG B 205 ? 0.81260 0.73788 0.75317 -0.02614 0.03165 -0.01022 205 ARG A NE +3257 C CZ . ARG B 205 ? 0.84337 0.77717 0.79473 -0.02977 0.03473 -0.01306 205 ARG A CZ +3258 N NH1 . ARG B 205 ? 0.87221 0.81449 0.83318 -0.03703 0.03909 -0.01802 205 ARG A NH1 +3259 N NH2 . ARG B 205 ? 0.80715 0.74142 0.76016 -0.02613 0.03345 -0.01132 205 ARG A NH2 +3260 N N . ARG B 206 ? 0.48172 0.42864 0.44409 0.01220 0.00953 0.00600 206 ARG A N +3261 C CA . ARG B 206 ? 0.57027 0.51002 0.52389 0.01904 0.00567 0.00804 206 ARG A CA +3262 C C . ARG B 206 ? 0.57366 0.52563 0.53939 0.02549 0.00242 0.00992 206 ARG A C +3263 O O . ARG B 206 ? 0.51195 0.46033 0.47264 0.03024 0.00017 0.01099 206 ARG A O +3264 C CB . ARG B 206 ? 0.49756 0.43087 0.44495 0.01947 0.00502 0.00779 206 ARG A CB +3265 C CG . ARG B 206 ? 0.54566 0.46897 0.48139 0.02633 0.00052 0.00909 206 ARG A CG +3266 C CD . ARG B 206 ? 0.56020 0.47389 0.48628 0.02634 -0.00064 0.00866 206 ARG A CD +3267 N NE . ARG B 206 ? 0.54118 0.44908 0.46009 0.03454 -0.00636 0.00966 206 ARG A NE +3268 C CZ . ARG B 206 ? 0.51216 0.41584 0.42662 0.03758 -0.00974 0.00959 206 ARG A CZ +3269 N NH1 . ARG B 206 ? 0.51305 0.41655 0.42832 0.03270 -0.00749 0.00888 206 ARG A NH1 +3270 N NH2 . ARG B 206 ? 0.58567 0.48548 0.49507 0.04568 -0.01555 0.00992 206 ARG A NH2 +3271 N N . ARG B 207 ? 0.46720 0.43296 0.44832 0.02544 0.00254 0.01007 207 ARG A N +3272 C CA A ARG B 207 ? 0.45040 0.42685 0.44203 0.03070 0.00011 0.01153 207 ARG A CA +3273 C CA B ARG B 207 ? 0.45337 0.42977 0.44494 0.03072 0.00011 0.01153 207 ARG A CA +3274 C C . ARG B 207 ? 0.42560 0.40770 0.42286 0.03053 0.00043 0.01210 207 ARG A C +3275 O O . ARG B 207 ? 0.41152 0.39755 0.41178 0.03492 -0.00120 0.01319 207 ARG A O +3276 C CB A ARG B 207 ? 0.47972 0.46673 0.48355 0.03039 0.00024 0.01149 207 ARG A CB +3277 C CB B ARG B 207 ? 0.48583 0.47270 0.48948 0.03045 0.00020 0.01149 207 ARG A CB +3278 C CG A ARG B 207 ? 0.56324 0.54495 0.56209 0.02919 0.00040 0.01071 207 ARG A CG +3279 C CG B ARG B 207 ? 0.58138 0.56589 0.58201 0.03354 -0.00185 0.01154 207 ARG A CG +3280 C CD A ARG B 207 ? 0.61272 0.59098 0.60639 0.03494 -0.00324 0.01129 207 ARG A CD +3281 C CD B ARG B 207 ? 0.62654 0.62333 0.64044 0.03461 -0.00229 0.01185 207 ARG A CD +3282 N NE A ARG B 207 ? 0.63891 0.62797 0.64273 0.03965 -0.00518 0.01203 207 ARG A NE +3283 N NE B ARG B 207 ? 0.67917 0.67481 0.69119 0.03709 -0.00444 0.01156 207 ARG A NE +3284 C CZ A ARG B 207 ? 0.65606 0.65581 0.67122 0.04020 -0.00539 0.01209 207 ARG A CZ +3285 C CZ B ARG B 207 ? 0.66584 0.65811 0.67546 0.03417 -0.00358 0.01088 207 ARG A CZ +3286 N NH1 A ARG B 207 ? 0.67726 0.67851 0.69543 0.03684 -0.00410 0.01167 207 ARG A NH1 +3287 N NH1 B ARG B 207 ? 0.65365 0.64403 0.66326 0.02861 -0.00007 0.01007 207 ARG A NH1 +3288 N NH2 A ARG B 207 ? 0.57820 0.58662 0.60116 0.04373 -0.00647 0.01233 207 ARG A NH2 +3289 N NH2 B ARG B 207 ? 0.65761 0.64865 0.66508 0.03674 -0.00621 0.01062 207 ARG A NH2 +3290 N N . PHE B 208 ? 0.47320 0.45602 0.47218 0.02542 0.00248 0.01104 208 PHE A N +3291 C CA . PHE B 208 ? 0.48282 0.46984 0.48588 0.02525 0.00210 0.01151 208 PHE A CA +3292 C C . PHE B 208 ? 0.46684 0.44340 0.45770 0.02381 0.00267 0.01118 208 PHE A C +3293 O O . PHE B 208 ? 0.46931 0.44294 0.45575 0.02744 0.00138 0.01245 208 PHE A O +3294 C CB . PHE B 208 ? 0.45126 0.44748 0.46579 0.02139 0.00292 0.01028 208 PHE A CB +3295 C CG . PHE B 208 ? 0.40514 0.40426 0.42239 0.02114 0.00177 0.01062 208 PHE A CG +3296 C CD1 . PHE B 208 ? 0.43731 0.44032 0.45802 0.02513 -0.00007 0.01260 208 PHE A CD1 +3297 C CD2 . PHE B 208 ? 0.40602 0.40319 0.42134 0.01660 0.00264 0.00869 208 PHE A CD2 +3298 C CE1 . PHE B 208 ? 0.39601 0.39977 0.41716 0.02480 -0.00130 0.01301 208 PHE A CE1 +3299 C CE2 . PHE B 208 ? 0.38217 0.38136 0.39917 0.01646 0.00096 0.00895 208 PHE A CE2 +3300 C CZ . PHE B 208 ? 0.41968 0.42155 0.43902 0.02072 -0.00116 0.01131 208 PHE A CZ +3301 N N . LEU B 209 ? 0.42288 0.39325 0.40769 0.01824 0.00502 0.00920 209 LEU A N +3302 C CA . LEU B 209 ? 0.45835 0.41909 0.43191 0.01561 0.00599 0.00854 209 LEU A CA +3303 C C . LEU B 209 ? 0.45124 0.39922 0.41005 0.02004 0.00478 0.00994 209 LEU A C +3304 O O . LEU B 209 ? 0.39872 0.34308 0.35261 0.02228 0.00385 0.01088 209 LEU A O +3305 C CB . LEU B 209 ? 0.42879 0.38509 0.39830 0.00798 0.00946 0.00550 209 LEU A CB +3306 C CG . LEU B 209 ? 0.43141 0.40057 0.41576 0.00355 0.01046 0.00314 209 LEU A CG +3307 C CD1 . LEU B 209 ? 0.43926 0.40406 0.41945 -0.00448 0.01472 -0.00078 209 LEU A CD1 +3308 C CD2 . LEU B 209 ? 0.45591 0.43058 0.44536 0.00447 0.00824 0.00373 209 LEU A CD2 +3309 N N . GLN B 210 ? 0.39377 0.33416 0.34484 0.02162 0.00450 0.00993 210 GLN A N +3310 C CA . GLN B 210 ? 0.43153 0.35805 0.36708 0.02621 0.00273 0.01078 210 GLN A CA +3311 C C . GLN B 210 ? 0.41547 0.34805 0.35658 0.03403 -0.00036 0.01239 210 GLN A C +3312 O O . GLN B 210 ? 0.44030 0.36587 0.37318 0.03718 -0.00122 0.01288 210 GLN A O +3313 C CB . GLN B 210 ? 0.46614 0.38254 0.39161 0.02652 0.00232 0.01028 210 GLN A CB +3314 N N . VAL B 211 ? 0.39609 0.34159 0.35106 0.03685 -0.00161 0.01288 211 VAL A N +3315 C CA . VAL B 211 ? 0.48704 0.43912 0.44804 0.04368 -0.00390 0.01364 211 VAL A CA +3316 C C . VAL B 211 ? 0.43684 0.39321 0.40171 0.04361 -0.00303 0.01427 211 VAL A C +3317 O O . VAL B 211 ? 0.41711 0.37106 0.37851 0.04838 -0.00395 0.01445 211 VAL A O +3318 C CB . VAL B 211 ? 0.42698 0.39179 0.40171 0.04512 -0.00472 0.01366 211 VAL A CB +3319 C CG1 . VAL B 211 ? 0.41544 0.38972 0.39904 0.05038 -0.00584 0.01386 211 VAL A CG1 +3320 C CG2 . VAL B 211 ? 0.50025 0.45941 0.46931 0.04676 -0.00648 0.01304 211 VAL A CG2 +3321 N N . CYS B 212 ? 0.47041 0.43289 0.44228 0.03841 -0.00141 0.01436 212 CYS A N +3322 C CA . CYS B 212 ? 0.49038 0.45775 0.46687 0.03843 -0.00116 0.01507 212 CYS A CA +3323 C C . CYS B 212 ? 0.48780 0.44459 0.45239 0.03687 -0.00052 0.01499 212 CYS A C +3324 O O . CYS B 212 ? 0.47188 0.42754 0.43440 0.03937 -0.00067 0.01562 212 CYS A O +3325 C CB . CYS B 212 ? 0.49898 0.47641 0.48717 0.03428 -0.00072 0.01503 212 CYS A CB +3326 S SG . CYS B 212 ? 0.49380 0.48348 0.49548 0.03710 -0.00138 0.01555 212 CYS A SG +3327 N N . VAL B 213 ? 0.43227 0.38047 0.38811 0.03240 0.00059 0.01400 213 VAL A N +3328 C CA . VAL B 213 ? 0.46497 0.40157 0.40776 0.03038 0.00145 0.01370 213 VAL A CA +3329 C C . VAL B 213 ? 0.47089 0.39645 0.40144 0.03644 0.00040 0.01424 213 VAL A C +3330 O O . VAL B 213 ? 0.42848 0.34775 0.35162 0.03777 0.00057 0.01459 213 VAL A O +3331 C CB . VAL B 213 ? 0.50980 0.44001 0.44622 0.02314 0.00358 0.01191 213 VAL A CB +3332 C CG1 . VAL B 213 ? 0.46723 0.38304 0.38749 0.02085 0.00473 0.01143 213 VAL A CG1 +3333 C CG2 . VAL B 213 ? 0.51330 0.45574 0.46323 0.01776 0.00423 0.01072 213 VAL A CG2 +3334 N N . ASN B 214 ? 0.39543 0.31831 0.32359 0.04059 -0.00102 0.01410 214 ASN A N +3335 C CA . ASN B 214 ? 0.43602 0.34969 0.35416 0.04770 -0.00294 0.01415 214 ASN A CA +3336 C C . ASN B 214 ? 0.42512 0.34829 0.35261 0.05315 -0.00360 0.01446 214 ASN A C +3337 O O . ASN B 214 ? 0.47535 0.39162 0.39516 0.05721 -0.00389 0.01428 214 ASN A O +3338 C CB . ASN B 214 ? 0.45872 0.36832 0.37319 0.05154 -0.00528 0.01364 214 ASN A CB +3339 C CG . ASN B 214 ? 0.48039 0.38268 0.38704 0.06038 -0.00834 0.01317 214 ASN A CG +3340 O OD1 . ASN B 214 ? 0.50232 0.38921 0.39290 0.06181 -0.00867 0.01304 214 ASN A OD1 +3341 N ND2 . ASN B 214 ? 0.49906 0.41259 0.41733 0.06636 -0.01059 0.01255 214 ASN A ND2 +3342 N N . GLU B 215 ? 0.40198 0.34031 0.34540 0.05291 -0.00343 0.01469 215 GLU A N +3343 C CA . GLU B 215 ? 0.44963 0.39697 0.40182 0.05661 -0.00310 0.01465 215 GLU A CA +3344 C C . GLU B 215 ? 0.44667 0.38998 0.39406 0.05440 -0.00142 0.01526 215 GLU A C +3345 O O . GLU B 215 ? 0.45688 0.39757 0.40093 0.05859 -0.00101 0.01478 215 GLU A O +3346 C CB . GLU B 215 ? 0.49142 0.45344 0.45923 0.05494 -0.00272 0.01489 215 GLU A CB +3347 C CG . GLU B 215 ? 0.67813 0.64906 0.65450 0.05777 -0.00171 0.01451 215 GLU A CG +3348 C CD . GLU B 215 ? 0.81896 0.79785 0.80330 0.06277 -0.00274 0.01295 215 GLU A CD +3349 O OE1 . GLU B 215 ? 0.89309 0.88258 0.88810 0.06256 -0.00143 0.01251 215 GLU A OE1 +3350 O OE2 . GLU B 215 ? 0.94937 0.92338 0.92869 0.06677 -0.00502 0.01197 215 GLU A OE2 +3351 N N . ILE B 216 ? 0.39695 0.33989 0.34413 0.04788 -0.00053 0.01596 216 ILE A N +3352 C CA . ILE B 216 ? 0.35898 0.29761 0.30097 0.04537 0.00051 0.01645 216 ILE A CA +3353 C C . ILE B 216 ? 0.41917 0.34305 0.34520 0.04729 0.00082 0.01610 216 ILE A C +3354 O O . ILE B 216 ? 0.40700 0.32712 0.32846 0.04951 0.00161 0.01620 216 ILE A O +3355 C CB . ILE B 216 ? 0.36913 0.31043 0.31424 0.03818 0.00061 0.01660 216 ILE A CB +3356 C CG1 . ILE B 216 ? 0.41407 0.36891 0.37409 0.03742 0.00001 0.01704 216 ILE A CG1 +3357 C CG2 . ILE B 216 ? 0.41103 0.34579 0.34839 0.03509 0.00107 0.01680 216 ILE A CG2 +3358 C CD1 . ILE B 216 ? 0.37908 0.33817 0.34423 0.03142 -0.00069 0.01671 216 ILE A CD1 +3359 N N . ASN B 217 ? 0.45035 0.36443 0.36649 0.04638 0.00040 0.01560 217 ASN A N +3360 C CA . ASN B 217 ? 0.48158 0.37927 0.38026 0.04768 0.00068 0.01530 217 ASN A CA +3361 C C . ASN B 217 ? 0.49701 0.39156 0.39256 0.05649 -0.00046 0.01481 217 ASN A C +3362 O O . ASN B 217 ? 0.48453 0.36730 0.36756 0.05878 -0.00004 0.01458 217 ASN A O +3363 C CB . ASN B 217 ? 0.44667 0.33285 0.33377 0.04462 0.00064 0.01471 217 ASN A CB +3364 C CG . ASN B 217 ? 0.46724 0.35090 0.35127 0.03534 0.00272 0.01420 217 ASN A CG +3365 O OD1 . ASN B 217 ? 0.51769 0.39751 0.39682 0.03213 0.00382 0.01420 217 ASN A OD1 +3366 N ND2 . ASN B 217 ? 0.48549 0.37151 0.37256 0.03083 0.00337 0.01337 217 ASN A ND2 +3367 N N . SER B 218 ? 0.44007 0.34465 0.34650 0.06160 -0.00196 0.01423 218 SER A N +3368 C CA . SER B 218 ? 0.51042 0.41282 0.41480 0.07042 -0.00355 0.01284 218 SER A CA +3369 C C . SER B 218 ? 0.51093 0.42515 0.42710 0.07360 -0.00206 0.01201 218 SER A C +3370 O O . SER B 218 ? 0.54436 0.45671 0.45871 0.08053 -0.00250 0.01025 218 SER A O +3371 C CB . SER B 218 ? 0.51645 0.42080 0.42354 0.07468 -0.00666 0.01194 218 SER A CB +3372 O OG . SER B 218 ? 0.67512 0.59538 0.59866 0.07272 -0.00652 0.01207 218 SER A OG +3373 N N . ARG B 219 ? 0.48057 0.40593 0.40786 0.06865 -0.00016 0.01294 219 ARG A N +3374 C CA A ARG B 219 ? 0.52201 0.45842 0.46028 0.07073 0.00173 0.01198 219 ARG A CA +3375 C CA B ARG B 219 ? 0.52052 0.45673 0.45857 0.07083 0.00173 0.01196 219 ARG A CA +3376 C C . ARG B 219 ? 0.52350 0.45933 0.46053 0.06579 0.00430 0.01319 219 ARG A C +3377 O O . ARG B 219 ? 0.55027 0.49361 0.49464 0.06648 0.00645 0.01245 219 ARG A O +3378 C CB A ARG B 219 ? 0.52235 0.47354 0.47606 0.07038 0.00130 0.01161 219 ARG A CB +3379 C CB B ARG B 219 ? 0.52928 0.48029 0.48280 0.07087 0.00125 0.01146 219 ARG A CB +3380 C CG A ARG B 219 ? 0.58056 0.53229 0.53539 0.07379 -0.00178 0.01078 219 ARG A CG +3381 C CG B ARG B 219 ? 0.58121 0.53436 0.53730 0.07714 -0.00152 0.00956 219 ARG A CG +3382 C CD A ARG B 219 ? 0.62312 0.58671 0.58994 0.07936 -0.00234 0.00823 219 ARG A CD +3383 C CD B ARG B 219 ? 0.63020 0.59798 0.60135 0.07678 -0.00184 0.00886 219 ARG A CD +3384 N NE A ARG B 219 ? 0.65445 0.61641 0.61929 0.08582 -0.00184 0.00570 219 ARG A NE +3385 N NE B ARG B 219 ? 0.65082 0.62387 0.62727 0.08402 -0.00398 0.00591 219 ARG A NE +3386 C CZ A ARG B 219 ? 0.66269 0.63373 0.63670 0.09204 -0.00279 0.00237 219 ARG A CZ +3387 C CZ B ARG B 219 ? 0.66991 0.64418 0.64797 0.08621 -0.00740 0.00539 219 ARG A CZ +3388 N NH1 A ARG B 219 ? 0.63475 0.60459 0.60747 0.09801 -0.00209 -0.00046 219 ARG A NH1 +3389 N NH1 B ARG B 219 ? 0.69984 0.67939 0.68313 0.09325 -0.00995 0.00226 219 ARG A NH1 +3390 N NH2 A ARG B 219 ? 0.66706 0.64883 0.65198 0.09225 -0.00440 0.00150 219 ARG A NH2 +3391 N NH2 B ARG B 219 ? 0.58737 0.55772 0.56196 0.08137 -0.00833 0.00762 219 ARG A NH2 +3392 N N . THR B 220 ? 0.45919 0.38621 0.38695 0.06053 0.00416 0.01475 220 THR A N +3393 C CA . THR B 220 ? 0.41799 0.34363 0.34368 0.05564 0.00560 0.01586 220 THR A CA +3394 C C . THR B 220 ? 0.48242 0.39340 0.39241 0.05420 0.00593 0.01614 220 THR A C +3395 O O . THR B 220 ? 0.48292 0.38448 0.38342 0.05612 0.00508 0.01567 220 THR A O +3396 C CB . THR B 220 ? 0.45872 0.39104 0.39163 0.04937 0.00446 0.01715 220 THR A CB +3397 O OG1 . THR B 220 ? 0.43858 0.36363 0.36401 0.04514 0.00335 0.01743 220 THR A OG1 +3398 C CG2 . THR B 220 ? 0.41874 0.36352 0.36534 0.05060 0.00375 0.01690 220 THR A CG2 +3399 N N . PRO B 221 ? 0.44810 0.35553 0.35362 0.05057 0.00705 0.01687 221 PRO A N +3400 C CA . PRO B 221 ? 0.46159 0.35499 0.35189 0.04789 0.00730 0.01712 221 PRO A CA +3401 C C . PRO B 221 ? 0.52455 0.41565 0.41222 0.04099 0.00580 0.01759 221 PRO A C +3402 O O . PRO B 221 ? 0.49651 0.37663 0.37196 0.03743 0.00615 0.01752 221 PRO A O +3403 C CB . PRO B 221 ? 0.46622 0.35781 0.35380 0.04645 0.00892 0.01754 221 PRO A CB +3404 C CG . PRO B 221 ? 0.52950 0.43412 0.43081 0.04479 0.00850 0.01813 221 PRO A CG +3405 C CD . PRO B 221 ? 0.46088 0.37514 0.37311 0.04917 0.00829 0.01730 221 PRO A CD +3406 N N . MET B 222 ? 0.43579 0.33708 0.33468 0.03870 0.00444 0.01767 222 MET A N +3407 C CA . MET B 222 ? 0.41215 0.31300 0.31050 0.03211 0.00350 0.01726 222 MET A CA +3408 C C . MET B 222 ? 0.45023 0.34414 0.34183 0.03248 0.00385 0.01643 222 MET A C +3409 O O . MET B 222 ? 0.50192 0.39825 0.39688 0.03753 0.00348 0.01639 222 MET A O +3410 C CB . MET B 222 ? 0.38907 0.30413 0.30296 0.02953 0.00198 0.01741 222 MET A CB +3411 C CG . MET B 222 ? 0.41352 0.33036 0.32932 0.02274 0.00113 0.01618 222 MET A CG +3412 S SD . MET B 222 ? 0.46858 0.40206 0.40312 0.02139 -0.00103 0.01614 222 MET A SD +3413 C CE . MET B 222 ? 0.46292 0.39748 0.39798 0.02120 -0.00285 0.01728 222 MET A CE +3414 N N . ARG B 223 ? 0.47156 0.35614 0.35280 0.02682 0.00454 0.01554 223 ARG A N +3415 C CA . ARG B 223 ? 0.43605 0.31303 0.30980 0.02517 0.00525 0.01453 223 ARG A CA +3416 C C . ARG B 223 ? 0.44368 0.32821 0.32531 0.01743 0.00557 0.01307 223 ARG A C +3417 O O . ARG B 223 ? 0.49656 0.38253 0.37876 0.01157 0.00570 0.01211 223 ARG A O +3418 C CB . ARG B 223 ? 0.50218 0.36008 0.35536 0.02452 0.00660 0.01410 223 ARG A CB +3419 C CG . ARG B 223 ? 0.50781 0.35769 0.35306 0.03326 0.00613 0.01496 223 ARG A CG +3420 C CD . ARG B 223 ? 0.56556 0.41980 0.41666 0.04050 0.00454 0.01506 223 ARG A CD +3421 N NE . ARG B 223 ? 0.60620 0.45581 0.45297 0.04931 0.00383 0.01507 223 ARG A NE +3422 C CZ . ARG B 223 ? 0.62860 0.48938 0.48704 0.05397 0.00379 0.01517 223 ARG A CZ +3423 N NH1 . ARG B 223 ? 0.52118 0.39693 0.39482 0.05071 0.00414 0.01576 223 ARG A NH1 +3424 N NH2 . ARG B 223 ? 0.60085 0.45731 0.45532 0.06188 0.00352 0.01435 223 ARG A NH2 +3425 N N . LEU B 224 ? 0.45459 0.34419 0.34260 0.01757 0.00560 0.01256 224 LEU A N +3426 C CA . LEU B 224 ? 0.50066 0.40234 0.40188 0.01217 0.00569 0.01111 224 LEU A CA +3427 C C . LEU B 224 ? 0.48972 0.38609 0.38597 0.00862 0.00766 0.00943 224 LEU A C +3428 O O . LEU B 224 ? 0.44046 0.33041 0.33063 0.01312 0.00747 0.01027 224 LEU A O +3429 C CB . LEU B 224 ? 0.44879 0.36571 0.36702 0.01649 0.00376 0.01235 224 LEU A CB +3430 C CG . LEU B 224 ? 0.41061 0.34060 0.34372 0.01305 0.00345 0.01106 224 LEU A CG +3431 C CD1 . LEU B 224 ? 0.41299 0.34895 0.35199 0.00752 0.00265 0.00947 224 LEU A CD1 +3432 C CD2 . LEU B 224 ? 0.41175 0.35270 0.35739 0.01858 0.00184 0.01271 224 LEU A CD2 +3433 N N . SER B 225 ? 0.46533 0.36509 0.36496 0.00058 0.00942 0.00673 225 SER A N +3434 C CA . SER B 225 ? 0.46900 0.36699 0.36753 -0.00397 0.01194 0.00456 225 SER A CA +3435 C C . SER B 225 ? 0.58688 0.50233 0.50477 -0.00731 0.01182 0.00262 225 SER A C +3436 O O . SER B 225 ? 0.47944 0.40532 0.40802 -0.00890 0.01019 0.00185 225 SER A O +3437 C CB . SER B 225 ? 0.48635 0.37027 0.36901 -0.01180 0.01551 0.00192 225 SER A CB +3438 O OG . SER B 225 ? 0.60118 0.46756 0.46473 -0.00853 0.01542 0.00364 225 SER A OG +3439 N N . TYR B 226 ? 0.58970 0.50733 0.51117 -0.00803 0.01327 0.00173 226 TYR A N +3440 C CA . TYR B 226 ? 0.65361 0.58576 0.59166 -0.01174 0.01403 -0.00082 226 TYR A CA +3441 C C . TYR B 226 ? 0.85056 0.77701 0.78264 -0.02028 0.01879 -0.00488 226 TYR A C +3442 O O . TYR B 226 ? 0.80291 0.71337 0.71777 -0.02172 0.02122 -0.00478 226 TYR A O +3443 C CB . TYR B 226 ? 0.64954 0.59027 0.59823 -0.00586 0.01221 0.00119 226 TYR A CB +3444 C CG . TYR B 226 ? 0.67510 0.60706 0.61523 -0.00461 0.01376 0.00168 226 TYR A CG +3445 C CD1 . TYR B 226 ? 0.68210 0.61283 0.62184 -0.01070 0.01738 -0.00135 226 TYR A CD1 +3446 C CD2 . TYR B 226 ? 0.64886 0.57461 0.58227 0.00283 0.01138 0.00483 226 TYR A CD2 +3447 C CE1 . TYR B 226 ? 0.61114 0.53244 0.54156 -0.00957 0.01840 -0.00077 226 TYR A CE1 +3448 C CE2 . TYR B 226 ? 0.57204 0.48976 0.49760 0.00452 0.01176 0.00519 226 TYR A CE2 +3449 C CZ . TYR B 226 ? 0.67536 0.59018 0.59872 -0.00173 0.01514 0.00261 226 TYR A CZ +3450 O OH . TYR B 226 ? 0.77180 0.67705 0.68567 -0.00009 0.01518 0.00308 226 TYR A OH +3451 N N . ILE B 227 ? 0.82520 0.76435 0.77122 -0.02597 0.02012 -0.00882 227 ILE A N +3452 C CA A ILE B 227 ? 0.80451 0.74092 0.74756 -0.03543 0.02546 -0.01390 227 ILE A CA +3453 C CA B ILE B 227 ? 0.80550 0.74166 0.74834 -0.03525 0.02547 -0.01379 227 ILE A CA +3454 C C . ILE B 227 ? 0.77489 0.72939 0.73885 -0.03758 0.02596 -0.01741 227 ILE A C +3455 O O . ILE B 227 ? 0.55535 0.52424 0.53490 -0.03584 0.02247 -0.01813 227 ILE A O +3456 C CB A ILE B 227 ? 0.81533 0.74661 0.75090 -0.04269 0.02746 -0.01706 227 ILE A CB +3457 C CB B ILE B 227 ? 0.81953 0.74810 0.75221 -0.04236 0.02770 -0.01661 227 ILE A CB +3458 C CG1 A ILE B 227 ? 0.82469 0.73668 0.73830 -0.04064 0.02715 -0.01381 227 ILE A CG1 +3459 C CG1 B ILE B 227 ? 0.81452 0.75220 0.75672 -0.05220 0.03184 -0.02334 227 ILE A CG1 +3460 C CG2 A ILE B 227 ? 0.82355 0.75393 0.75803 -0.05332 0.03372 -0.02319 227 ILE A CG2 +3461 C CG2 B ILE B 227 ? 0.81928 0.75139 0.75452 -0.03823 0.02299 -0.01422 227 ILE A CG2 +3462 C CD1 A ILE B 227 ? 0.80902 0.72416 0.72495 -0.03551 0.02248 -0.01093 227 ILE A CD1 +3463 C CD1 B ILE B 227 ? 0.80448 0.73728 0.73916 -0.05915 0.03339 -0.02636 227 ILE A CD1 +3464 N N . GLU B 228 ? 0.83199 0.78489 0.79548 -0.04138 0.03021 -0.01983 228 GLU A N +3465 C CA . GLU B 228 ? 0.76492 0.73390 0.74754 -0.04273 0.03111 -0.02317 228 GLU A CA +3466 C C . GLU B 228 ? 0.80725 0.78496 0.79888 -0.05183 0.03488 -0.03029 228 GLU A C +3467 O O . GLU B 228 ? 0.91185 0.87956 0.89122 -0.05973 0.03952 -0.03348 228 GLU A O +3468 C CB . GLU B 228 ? 0.73228 0.69512 0.70987 -0.04265 0.03417 -0.02265 228 GLU A CB +3469 C CG . GLU B 228 ? 0.60303 0.55795 0.57228 -0.03391 0.03030 -0.01639 228 GLU A CG +3470 C CD . GLU B 228 ? 0.79428 0.74283 0.75811 -0.03357 0.03250 -0.01585 228 GLU A CD +3471 O OE1 . GLU B 228 ? 0.76316 0.69536 0.70894 -0.03145 0.03225 -0.01310 228 GLU A OE1 +3472 O OE2 . GLU B 228 ? 0.85743 0.81692 0.83474 -0.03509 0.03414 -0.01828 228 GLU A OE2 +3473 N N . LYS B 229 ? 0.54430 0.54080 0.55758 -0.05067 0.03286 -0.03317 229 LYS A N +3474 C CA . LYS B 229 ? 0.63798 0.64680 0.66446 -0.05815 0.03562 -0.04077 229 LYS A CA +3475 C C . LYS B 229 ? 0.68003 0.69977 0.72092 -0.05921 0.03853 -0.04455 229 LYS A C +3476 O O . LYS B 229 ? 0.60450 0.62888 0.65242 -0.05198 0.03535 -0.04102 229 LYS A O +3477 C CB . LYS B 229 ? 0.67112 0.69322 0.71128 -0.05525 0.02940 -0.04165 229 LYS A CB +3478 C CG . LYS B 229 ? 0.66826 0.68098 0.69545 -0.05705 0.02785 -0.04016 229 LYS A CG +3479 C CD . LYS B 229 ? 0.68090 0.67773 0.68919 -0.06596 0.03492 -0.04241 229 LYS A CD +3480 C CE . LYS B 229 ? 0.75980 0.74402 0.75195 -0.06650 0.03328 -0.03969 229 LYS A CE +3481 N NZ . LYS B 229 ? 0.77327 0.73852 0.74367 -0.07426 0.04000 -0.04102 229 LYS A NZ +3482 N N . LYS B 230 ? 0.71473 0.73833 0.75973 -0.06862 0.04497 -0.05206 230 LYS A N +3483 C CA . LYS B 230 ? 0.65852 0.68978 0.71420 -0.07155 0.04975 -0.05666 230 LYS A CA +3484 C C . LYS B 230 ? 0.74986 0.80205 0.82890 -0.07506 0.05009 -0.06497 230 LYS A C +3485 O O . LYS B 230 ? 0.76498 0.82278 0.84808 -0.07901 0.04913 -0.06885 230 LYS A O +3486 C CB . LYS B 230 ? 0.72673 0.74196 0.76463 -0.08066 0.05874 -0.05912 230 LYS A CB +3487 C CG . LYS B 230 ? 0.78949 0.78560 0.80714 -0.07659 0.05869 -0.05210 230 LYS A CG +3488 C CD . LYS B 230 ? 0.83655 0.83829 0.86314 -0.07220 0.05867 -0.05100 230 LYS A CD +3489 C CE . LYS B 230 ? 0.88904 0.87060 0.89415 -0.07198 0.06115 -0.04683 230 LYS A CE +3490 N NZ . LYS B 230 ? 0.82301 0.79326 0.81615 -0.08263 0.07028 -0.05209 230 LYS A NZ +3491 N N . LYS B 231 ? 0.75289 0.81671 0.84746 -0.07328 0.05121 -0.06790 231 LYS A N +3492 C CA . LYS B 231 ? 0.75692 0.83895 0.87240 -0.07842 0.05437 -0.07760 231 LYS A CA +3493 C C . LYS B 231 ? 0.78864 0.86775 0.90326 -0.08225 0.06202 -0.08024 231 LYS A C +3494 O O . LYS B 231 ? 0.77533 0.85739 0.89589 -0.07534 0.05963 -0.07705 231 LYS A O +3495 C CB . LYS B 231 ? 0.71685 0.81829 0.85526 -0.07001 0.04593 -0.07861 231 LYS A CB +3496 N N . GLY B 232 ? 0.81374 0.88533 0.91904 -0.09359 0.07141 -0.08585 232 GLY A N +3497 C CA . GLY B 232 ? 0.80593 0.87110 0.90628 -0.09806 0.07925 -0.08798 232 GLY A CA +3498 C C . GLY B 232 ? 0.80662 0.85109 0.88471 -0.09343 0.07796 -0.07867 232 GLY A C +3499 O O . GLY B 232 ? 0.86649 0.89463 0.92459 -0.09324 0.07631 -0.07335 232 GLY A O +3500 N N . ARG B 233 ? 0.72696 0.77220 0.80869 -0.08938 0.07842 -0.07692 233 ARG A N +3501 C CA . ARG B 233 ? 0.70778 0.73508 0.77039 -0.08499 0.07708 -0.06895 233 ARG A CA +3502 C C . ARG B 233 ? 0.69008 0.72075 0.75667 -0.07256 0.06713 -0.06072 233 ARG A C +3503 O O . ARG B 233 ? 0.75889 0.77735 0.81245 -0.06796 0.06515 -0.05435 233 ARG A O +3504 C CB . ARG B 233 ? 0.71434 0.73896 0.77668 -0.08806 0.08331 -0.07151 233 ARG A CB +3505 N N . GLN B 234 ? 0.51553 0.56186 0.59909 -0.06727 0.06085 -0.06097 234 GLN A N +3506 C CA . GLN B 234 ? 0.52015 0.56929 0.60704 -0.05633 0.05200 -0.05371 234 GLN A CA +3507 C C . GLN B 234 ? 0.41977 0.46336 0.49770 -0.05444 0.04734 -0.04993 234 GLN A C +3508 O O . GLN B 234 ? 0.47393 0.52398 0.55749 -0.05843 0.04736 -0.05424 234 GLN A O +3509 C CB . GLN B 234 ? 0.58894 0.65773 0.69980 -0.05076 0.04764 -0.05621 234 GLN A CB +3510 N N . THR B 235 ? 0.52342 0.55499 0.58728 -0.04870 0.04362 -0.04234 235 THR A N +3511 C CA . THR B 235 ? 0.52479 0.55269 0.58238 -0.04497 0.03833 -0.03819 235 THR A CA +3512 C C . THR B 235 ? 0.37871 0.42114 0.45309 -0.03754 0.03126 -0.03673 235 THR A C +3513 O O . THR B 235 ? 0.49134 0.53786 0.57205 -0.03136 0.02844 -0.03373 235 THR A O +3514 C CB . THR B 235 ? 0.68231 0.69375 0.72082 -0.04067 0.03661 -0.03119 235 THR A CB +3515 O OG1 . THR B 235 ? 0.76133 0.77345 0.80235 -0.03528 0.03526 -0.02791 235 THR A OG1 +3516 C CG2 . THR B 235 ? 0.68766 0.68173 0.70598 -0.04754 0.04212 -0.03229 235 THR A CG2 +3517 N N . THR B 236 ? 0.38450 0.43372 0.46505 -0.03840 0.02832 -0.03896 236 THR A N +3518 C CA . THR B 236 ? 0.40439 0.46655 0.50021 -0.03192 0.02139 -0.03842 236 THR A CA +3519 C C . THR B 236 ? 0.37635 0.43306 0.46454 -0.02624 0.01535 -0.03245 236 THR A C +3520 O O . THR B 236 ? 0.34173 0.40343 0.43665 -0.01924 0.00986 -0.02933 236 THR A O +3521 C CB . THR B 236 ? 0.44460 0.52089 0.55607 -0.03611 0.02119 -0.04610 236 THR A CB +3522 O OG1 . THR B 236 ? 0.50688 0.57749 0.60913 -0.04259 0.02329 -0.04818 236 THR A OG1 +3523 C CG2 . THR B 236 ? 0.46320 0.54714 0.58512 -0.04105 0.02724 -0.05264 236 THR A CG2 +3524 N N . HIS B 237 ? 0.36198 0.40777 0.43556 -0.02918 0.01642 -0.03090 237 HIS A N +3525 C CA . HIS B 237 ? 0.37639 0.41696 0.44284 -0.02375 0.01116 -0.02549 237 HIS A CA +3526 C C . HIS B 237 ? 0.43185 0.45605 0.47819 -0.02577 0.01393 -0.02247 237 HIS A C +3527 O O . HIS B 237 ? 0.44438 0.46108 0.48189 -0.03218 0.01942 -0.02510 237 HIS A O +3528 C CB . HIS B 237 ? 0.38932 0.43833 0.46428 -0.02384 0.00639 -0.02801 237 HIS A CB +3529 C CG . HIS B 237 ? 0.58699 0.63840 0.66299 -0.03227 0.00962 -0.03433 237 HIS A CG +3530 N ND1 . HIS B 237 ? 0.63934 0.70126 0.72795 -0.03762 0.01329 -0.04136 237 HIS A ND1 +3531 C CD2 . HIS B 237 ? 0.61733 0.66224 0.68355 -0.03664 0.01002 -0.03512 237 HIS A CD2 +3532 C CE1 . HIS B 237 ? 0.68485 0.74719 0.77180 -0.04530 0.01598 -0.04646 237 HIS A CE1 +3533 N NE2 . HIS B 237 ? 0.66922 0.72093 0.74222 -0.04489 0.01393 -0.04263 237 HIS A NE2 +3534 N N . ILE B 238 ? 0.40446 0.42253 0.44311 -0.02013 0.01012 -0.01711 238 ILE A N +3535 C CA . ILE B 238 ? 0.41051 0.41322 0.43049 -0.02019 0.01148 -0.01390 238 ILE A CA +3536 C C . ILE B 238 ? 0.47006 0.47139 0.48669 -0.02082 0.00860 -0.01377 238 ILE A C +3537 O O . ILE B 238 ? 0.45222 0.46099 0.47722 -0.01681 0.00370 -0.01255 238 ILE A O +3538 C CB . ILE B 238 ? 0.38375 0.38075 0.39783 -0.01287 0.00980 -0.00826 238 ILE A CB +3539 C CG1 . ILE B 238 ? 0.38584 0.38557 0.40473 -0.01180 0.01175 -0.00830 238 ILE A CG1 +3540 C CG2 . ILE B 238 ? 0.43668 0.41764 0.43164 -0.01232 0.01109 -0.00561 238 ILE A CG2 +3541 C CD1 . ILE B 238 ? 0.46716 0.45931 0.47797 -0.01820 0.01725 -0.01141 238 ILE A CD1 +3542 N N . VAL B 239 ? 0.42509 0.41560 0.42815 -0.02599 0.01154 -0.01501 239 VAL A N +3543 C CA . VAL B 239 ? 0.50083 0.48751 0.49780 -0.02668 0.00911 -0.01448 239 VAL A CA +3544 C C . VAL B 239 ? 0.61866 0.59115 0.59945 -0.02172 0.00873 -0.00917 239 VAL A C +3545 O O . VAL B 239 ? 0.66348 0.62449 0.63188 -0.02205 0.01203 -0.00812 239 VAL A O +3546 C CB . VAL B 239 ? 0.53117 0.51535 0.52382 -0.03600 0.01262 -0.01978 239 VAL A CB +3547 C CG1 . VAL B 239 ? 0.51390 0.49432 0.50037 -0.03692 0.00974 -0.01934 239 VAL A CG1 +3548 C CG2 . VAL B 239 ? 0.57741 0.57740 0.58818 -0.04062 0.01343 -0.02593 239 VAL A CG2 +3549 N N . PHE B 240 ? 0.41367 0.38684 0.39467 -0.01667 0.00455 -0.00599 240 PHE A N +3550 C CA . PHE B 240 ? 0.47868 0.43979 0.44584 -0.01178 0.00422 -0.00163 240 PHE A CA +3551 C C . PHE B 240 ? 0.52775 0.48112 0.48463 -0.01453 0.00366 -0.00194 240 PHE A C +3552 O O . PHE B 240 ? 0.45056 0.41091 0.41442 -0.01611 0.00066 -0.00329 240 PHE A O +3553 C CB . PHE B 240 ? 0.44320 0.40987 0.41721 -0.00411 0.00086 0.00214 240 PHE A CB +3554 C CG . PHE B 240 ? 0.44851 0.42203 0.43165 -0.00122 0.00132 0.00271 240 PHE A CG +3555 C CD1 . PHE B 240 ? 0.38550 0.35208 0.36135 0.00215 0.00310 0.00473 240 PHE A CD1 +3556 C CD2 . PHE B 240 ? 0.40023 0.38687 0.39908 -0.00149 -0.00045 0.00107 240 PHE A CD2 +3557 C CE1 . PHE B 240 ? 0.41136 0.38398 0.39515 0.00457 0.00335 0.00519 240 PHE A CE1 +3558 C CE2 . PHE B 240 ? 0.36889 0.36097 0.37524 0.00095 0.00018 0.00161 240 PHE A CE2 +3559 C CZ . PHE B 240 ? 0.43483 0.42012 0.43378 0.00376 0.00215 0.00374 240 PHE A CZ +3560 N N . SER B 241 ? 0.45918 0.39730 0.39869 -0.01499 0.00622 -0.00082 241 SER A N +3561 C CA A SER B 241 ? 0.44330 0.37172 0.37061 -0.01741 0.00614 -0.00084 241 SER A CA +3562 C CA B SER B 241 ? 0.44175 0.37027 0.36916 -0.01739 0.00610 -0.00083 241 SER A CA +3563 C C . SER B 241 ? 0.45484 0.37268 0.37069 -0.01039 0.00552 0.00336 241 SER A C +3564 O O . SER B 241 ? 0.43334 0.34446 0.34281 -0.00647 0.00697 0.00494 241 SER A O +3565 C CB A SER B 241 ? 0.47719 0.39520 0.39227 -0.02541 0.01037 -0.00418 241 SER A CB +3566 C CB B SER B 241 ? 0.47917 0.39758 0.39463 -0.02557 0.01028 -0.00428 241 SER A CB +3567 O OG A SER B 241 ? 0.45044 0.35368 0.34829 -0.02578 0.01098 -0.00293 241 SER A OG +3568 O OG B SER B 241 ? 0.50404 0.43364 0.43104 -0.03288 0.01069 -0.00913 241 SER A OG +3569 N N . PHE B 242 ? 0.48095 0.39743 0.39440 -0.00864 0.00325 0.00484 242 PHE A N +3570 C CA . PHE B 242 ? 0.52916 0.43698 0.43337 -0.00184 0.00314 0.00823 242 PHE A CA +3571 C C . PHE B 242 ? 0.41299 0.31164 0.30590 -0.00309 0.00272 0.00870 242 PHE A C +3572 O O . PHE B 242 ? 0.45840 0.36009 0.35345 -0.00823 0.00124 0.00699 242 PHE A O +3573 C CB . PHE B 242 ? 0.46100 0.37899 0.37716 0.00484 0.00097 0.01063 242 PHE A CB +3574 C CG . PHE B 242 ? 0.45176 0.37950 0.37821 0.00413 -0.00232 0.01073 242 PHE A CG +3575 C CD1 . PHE B 242 ? 0.49263 0.41571 0.41324 0.00594 -0.00362 0.01237 242 PHE A CD1 +3576 C CD2 . PHE B 242 ? 0.43462 0.37527 0.37584 0.00203 -0.00427 0.00910 242 PHE A CD2 +3577 C CE1 . PHE B 242 ? 0.44409 0.37402 0.37203 0.00537 -0.00715 0.01255 242 PHE A CE1 +3578 C CE2 . PHE B 242 ? 0.43162 0.37971 0.38100 0.00210 -0.00812 0.00915 242 PHE A CE2 +3579 C CZ . PHE B 242 ? 0.44692 0.38920 0.38917 0.00377 -0.00974 0.01100 242 PHE A CZ +3580 N N . ARG B 243 ? 0.51397 0.40133 0.39486 0.00202 0.00387 0.01081 243 ARG A N +3581 C CA . ARG B 243 ? 0.54304 0.42032 0.41207 0.00241 0.00391 0.01171 243 ARG A CA +3582 C C . ARG B 243 ? 0.52707 0.40297 0.39542 0.01085 0.00395 0.01422 243 ARG A C +3583 O O . ARG B 243 ? 0.47523 0.35473 0.34860 0.01596 0.00429 0.01488 243 ARG A O +3584 C CB . ARG B 243 ? 0.54599 0.40656 0.39640 -0.00155 0.00654 0.01046 243 ARG A CB +3585 N N . ASP B 244 ? 0.51156 0.38229 0.37365 0.01205 0.00378 0.01521 244 ASP A N +3586 C CA . ASP B 244 ? 0.46482 0.33362 0.32545 0.01940 0.00471 0.01680 244 ASP A CA +3587 C C . ASP B 244 ? 0.57165 0.42490 0.41596 0.02256 0.00691 0.01665 244 ASP A C +3588 O O . ASP B 244 ? 0.61507 0.45656 0.44609 0.01812 0.00773 0.01590 244 ASP A O +3589 C CB . ASP B 244 ? 0.56857 0.43887 0.43003 0.01896 0.00385 0.01772 244 ASP A CB +3590 C CG . ASP B 244 ? 0.64124 0.51401 0.50599 0.02565 0.00528 0.01874 244 ASP A CG +3591 O OD1 . ASP B 244 ? 0.58582 0.44892 0.44039 0.02952 0.00759 0.01867 244 ASP A OD1 +3592 O OD2 . ASP B 244 ? 0.67579 0.56009 0.55330 0.02699 0.00433 0.01925 244 ASP A OD2 +3593 N N . ILE B 245 ? 0.49938 0.35244 0.34463 0.03031 0.00772 0.01704 245 ILE A N +3594 C CA . ILE B 245 ? 0.56985 0.40768 0.39957 0.03455 0.00908 0.01660 245 ILE A CA +3595 C C . ILE B 245 ? 0.62900 0.45545 0.44593 0.03391 0.01057 0.01675 245 ILE A C +3596 O O . ILE B 245 ? 0.70001 0.51057 0.50033 0.03446 0.01167 0.01629 245 ILE A O +3597 C CB . ILE B 245 ? 0.57424 0.41590 0.40944 0.04372 0.00890 0.01633 245 ILE A CB +3598 C CG1 . ILE B 245 ? 0.78410 0.60926 0.60288 0.04869 0.00919 0.01558 245 ILE A CG1 +3599 C CG2 . ILE B 245 ? 0.57672 0.42686 0.42080 0.04784 0.00994 0.01643 245 ILE A CG2 +3600 C CD1 . ILE B 245 ? 0.81022 0.63030 0.62443 0.04836 0.00783 0.01522 245 ILE A CD1 +3601 N N . THR B 246 ? 0.66315 0.49592 0.48594 0.03237 0.01062 0.01738 246 THR A N +3602 C CA . THR B 246 ? 0.74654 0.56823 0.55667 0.03020 0.01190 0.01754 246 THR A CA +3603 C C . THR B 246 ? 0.81671 0.62766 0.61425 0.02263 0.01157 0.01701 246 THR A C +3604 O O . THR B 246 ? 0.79531 0.59223 0.57747 0.02158 0.01304 0.01687 246 THR A O +3605 C CB . THR B 246 ? 0.77370 0.60369 0.59181 0.02831 0.01137 0.01833 246 THR A CB +3606 N N . SER B 247 ? 0.77200 0.58914 0.57564 0.01708 0.01005 0.01633 247 SER A N +3607 C CA . SER B 247 ? 0.82561 0.63369 0.61837 0.00916 0.01036 0.01499 247 SER A CA +3608 C C . SER B 247 ? 0.85184 0.64300 0.62749 0.01103 0.01256 0.01447 247 SER A C +3609 O O . SER B 247 ? 0.97548 0.75736 0.74042 0.00437 0.01361 0.01308 247 SER A O +3610 C CB . SER B 247 ? 0.75889 0.57955 0.56445 0.00289 0.00870 0.01363 247 SER A CB +3611 O "O5'" A DA C 1 ? 0.98585 0.79296 0.78090 0.00495 -0.00432 0.03075 1 DA B "O5'" +3612 O "O5'" B DA C 1 ? 0.97706 0.78242 0.76999 0.00470 -0.00259 0.03056 1 DA B "O5'" +3613 C "C5'" A DA C 1 ? 0.97644 0.77268 0.75880 0.00276 -0.00787 0.03115 1 DA B "C5'" +3614 C "C5'" B DA C 1 ? 0.97998 0.77804 0.76395 0.00317 -0.00584 0.03074 1 DA B "C5'" +3615 C "C4'" A DA C 1 ? 0.97595 0.77442 0.76113 0.00250 -0.01887 0.03184 1 DA B "C4'" +3616 C "C4'" B DA C 1 ? 0.98478 0.78364 0.77002 0.00254 -0.01677 0.03158 1 DA B "C4'" +3617 O "O4'" A DA C 1 ? 1.00507 0.79988 0.78807 0.00265 -0.02385 0.03290 1 DA B "O4'" +3618 O "O4'" B DA C 1 ? 0.99676 0.79046 0.77808 0.00230 -0.02125 0.03270 1 DA B "O4'" +3619 C "C3'" A DA C 1 ? 0.97576 0.79214 0.78019 0.00478 -0.02172 0.03085 1 DA B "C3'" +3620 C "C3'" B DA C 1 ? 0.97408 0.79043 0.77824 0.00478 -0.02044 0.03073 1 DA B "C3'" +3621 O "O3'" A DA C 1 ? 0.97953 0.79491 0.78166 0.00300 -0.02677 0.03019 1 DA B "O3'" +3622 O "O3'" B DA C 1 ? 0.97050 0.78575 0.77250 0.00296 -0.02693 0.03019 1 DA B "O3'" +3623 C "C2'" A DA C 1 ? 0.96888 0.79262 0.78315 0.00646 -0.02766 0.03126 1 DA B "C2'" +3624 C "C2'" B DA C 1 ? 0.96943 0.79312 0.78341 0.00656 -0.02475 0.03121 1 DA B "C2'" +3625 C "C1'" A DA C 1 ? 1.00244 0.80960 0.79969 0.00469 -0.03172 0.03257 1 DA B "C1'" +3626 C "C1'" B DA C 1 ? 0.99154 0.79887 0.78880 0.00478 -0.02725 0.03256 1 DA B "C1'" +3627 N N9 A DA C 1 ? 0.99921 0.80703 0.79932 0.00623 -0.03392 0.03334 1 DA B N9 +3628 N N9 B DA C 1 ? 0.98984 0.79795 0.78958 0.00587 -0.02489 0.03315 1 DA B N9 +3629 C C8 A DA C 1 ? 1.00191 0.80930 0.80338 0.00757 -0.04359 0.03363 1 DA B C8 +3630 C C8 B DA C 1 ? 0.97811 0.78619 0.77762 0.00563 -0.01543 0.03279 1 DA B C8 +3631 N N7 A DA C 1 ? 0.98709 0.79376 0.78976 0.00894 -0.04318 0.03438 1 DA B N7 +3632 N N7 B DA C 1 ? 0.97475 0.78328 0.77629 0.00607 -0.01522 0.03324 1 DA B N7 +3633 C C5 A DA C 1 ? 0.98037 0.78812 0.78333 0.00796 -0.03230 0.03437 1 DA B C5 +3634 C C5 B DA C 1 ? 0.97708 0.78545 0.78006 0.00731 -0.02553 0.03411 1 DA B C5 +3635 C C6 A DA C 1 ? 0.97850 0.78649 0.78265 0.00799 -0.02631 0.03459 1 DA B C6 +3636 C C6 B DA C 1 ? 0.97326 0.78092 0.77783 0.00870 -0.03066 0.03486 1 DA B C6 +3637 N N6 A DA C 1 ? 0.96595 0.77151 0.76980 0.00910 -0.03054 0.03535 1 DA B N6 +3638 N N6 B DA C 1 ? 0.96859 0.77489 0.77264 0.00830 -0.02542 0.03507 1 DA B N6 +3639 N N1 A DA C 1 ? 0.96708 0.77797 0.77285 0.00687 -0.01582 0.03364 1 DA B N1 +3640 N N1 B DA C 1 ? 0.97768 0.78608 0.78444 0.01054 -0.04143 0.03502 1 DA B N1 +3641 C C2 A DA C 1 ? 0.96209 0.77443 0.76748 0.00639 -0.01191 0.03278 1 DA B C2 +3642 C C2 B DA C 1 ? 0.99111 0.80153 0.79881 0.01027 -0.04636 0.03428 1 DA B C2 +3643 N N3 A DA C 1 ? 0.96959 0.78034 0.77236 0.00620 -0.01657 0.03285 1 DA B N3 +3644 N N3 B DA C 1 ? 0.99350 0.80403 0.79893 0.00836 -0.04207 0.03372 1 DA B N3 +3645 C C4 A DA C 1 ? 0.98809 0.79694 0.79000 0.00670 -0.02673 0.03361 1 DA B C4 +3646 C C4 B DA C 1 ? 0.98916 0.79818 0.79196 0.00724 -0.03165 0.03382 1 DA B C4 +3647 P P . DT C 2 ? 0.89223 0.72370 0.71150 0.00378 -0.03092 0.02864 2 DT B P +3648 O OP1 . DT C 2 ? 1.08612 0.91342 0.89901 0.00094 -0.03185 0.02761 2 DT B OP1 +3649 O OP2 . DT C 2 ? 0.85018 0.69445 0.68396 0.00680 -0.02560 0.02832 2 DT B OP2 +3650 O "O5'" . DT C 2 ? 0.65960 0.49422 0.48357 0.00393 -0.04105 0.02839 2 DT B "O5'" +3651 C "C5'" . DT C 2 ? 0.64417 0.46632 0.45448 0.00189 -0.04783 0.02871 2 DT B "C5'" +3652 C "C4'" . DT C 2 ? 0.67173 0.50003 0.49020 0.00330 -0.05804 0.02774 2 DT B "C4'" +3653 O "O4'" . DT C 2 ? 0.70697 0.53516 0.52772 0.00621 -0.05784 0.02913 2 DT B "O4'" +3654 C "C3'" . DT C 2 ? 0.62611 0.47275 0.46421 0.00374 -0.06117 0.02501 2 DT B "C3'" +3655 O "O3'" . DT C 2 ? 0.63071 0.47870 0.47041 0.00318 -0.07185 0.02296 2 DT B "O3'" +3656 C "C2'" . DT C 2 ? 0.63201 0.48932 0.48381 0.00733 -0.05891 0.02548 2 DT B "C2'" +3657 C "C1'" . DT C 2 ? 0.67469 0.51904 0.51430 0.00877 -0.06150 0.02763 2 DT B "C1'" +3658 N N1 . DT C 2 ? 0.62334 0.47059 0.46789 0.01130 -0.05651 0.02905 2 DT B N1 +3659 C C2 . DT C 2 ? 0.63506 0.48181 0.48168 0.01385 -0.06251 0.02936 2 DT B C2 +3660 O O2 . DT C 2 ? 0.65069 0.49540 0.49619 0.01481 -0.07214 0.02839 2 DT B O2 +3661 N N3 . DT C 2 ? 0.62531 0.47390 0.47529 0.01541 -0.05711 0.03056 2 DT B N3 +3662 C C4 . DT C 2 ? 0.66662 0.51890 0.51946 0.01485 -0.04687 0.03112 2 DT B C4 +3663 O O4 . DT C 2 ? 0.68172 0.53600 0.53786 0.01599 -0.04280 0.03181 2 DT B O4 +3664 C C5 . DT C 2 ? 0.59791 0.45073 0.44879 0.01290 -0.04154 0.03061 2 DT B C5 +3665 C C7 . DT C 2 ? 0.55762 0.41447 0.41170 0.01308 -0.03125 0.03068 2 DT B C7 +3666 C C6 . DT C 2 ? 0.60240 0.45204 0.44862 0.01115 -0.04638 0.02977 2 DT B C6 +3667 P P . DT C 3 ? 0.71915 0.58429 0.57648 0.00183 -0.07593 0.01889 3 DT B P +3668 O OP1 . DT C 3 ? 0.83569 0.69785 0.68912 0.00034 -0.08621 0.01662 3 DT B OP1 +3669 O OP2 . DT C 3 ? 0.65713 0.52712 0.51782 -0.00066 -0.06739 0.01839 3 DT B OP2 +3670 O "O5'" . DT C 3 ? 0.66180 0.54125 0.53727 0.00584 -0.07767 0.01800 3 DT B "O5'" +3671 C "C5'" . DT C 3 ? 0.65731 0.53400 0.53241 0.00943 -0.08529 0.01840 3 DT B "C5'" +3672 C "C4'" . DT C 3 ? 0.60223 0.49618 0.49807 0.01235 -0.08821 0.01583 3 DT B "C4'" +3673 O "O4'" . DT C 3 ? 0.55242 0.45259 0.45561 0.01341 -0.07922 0.01742 3 DT B "O4'" +3674 C "C3'" . DT C 3 ? 0.59353 0.50299 0.50481 0.00998 -0.09121 0.01098 3 DT B "C3'" +3675 O "O3'" . DT C 3 ? 0.70664 0.62718 0.63241 0.01346 -0.09897 0.00796 3 DT B "O3'" +3676 C "C2'" . DT C 3 ? 0.54463 0.46260 0.46397 0.00799 -0.08085 0.01108 3 DT B "C2'" +3677 C "C1'" . DT C 3 ? 0.48998 0.40607 0.40961 0.01194 -0.07654 0.01441 3 DT B "C1'" +3678 N N1 . DT C 3 ? 0.53265 0.44906 0.45158 0.01110 -0.06588 0.01646 3 DT B N1 +3679 C C2 . DT C 3 ? 0.46219 0.38658 0.39145 0.01374 -0.06200 0.01714 3 DT B C2 +3680 O O2 . DT C 3 ? 0.48942 0.42047 0.42826 0.01648 -0.06629 0.01620 3 DT B O2 +3681 N N3 . DT C 3 ? 0.48034 0.40443 0.40819 0.01330 -0.05322 0.01873 3 DT B N3 +3682 C C4 . DT C 3 ? 0.55659 0.47297 0.47380 0.01102 -0.04792 0.01968 3 DT B C4 +3683 O O4 . DT C 3 ? 0.56225 0.47902 0.47929 0.01163 -0.04077 0.02076 3 DT B O4 +3684 C C5 . DT C 3 ? 0.62149 0.52898 0.52751 0.00816 -0.05181 0.01909 3 DT B C5 +3685 C C7 . DT C 3 ? 0.69066 0.58837 0.58380 0.00564 -0.04648 0.01996 3 DT B C7 +3686 C C6 . DT C 3 ? 0.61383 0.52178 0.52113 0.00815 -0.06055 0.01758 3 DT B C6 +3687 P P . DT C 4 ? 0.81117 0.74553 0.75097 0.01169 -0.10659 0.00175 4 DT B P +3688 O OP1 . DT C 4 ? 0.89836 0.82784 0.83485 0.01564 -0.11876 0.00063 4 DT B OP1 +3689 O OP2 . DT C 4 ? 0.79759 0.73180 0.73346 0.00542 -0.10211 0.00038 4 DT B OP2 +3690 O "O5'" . DT C 4 ? 0.73780 0.69126 0.69999 0.01308 -0.10388 -0.00138 4 DT B "O5'" +3691 C "C5'" . DT C 4 ? 0.66634 0.62360 0.63638 0.01886 -0.10853 -0.00146 4 DT B "C5'" +3692 C "C4'" . DT C 4 ? 0.60824 0.57733 0.59237 0.01950 -0.10107 -0.00172 4 DT B "C4'" +3693 O "O4'" . DT C 4 ? 0.55761 0.51985 0.53268 0.01712 -0.09046 0.00254 4 DT B "O4'" +3694 C "C3'" . DT C 4 ? 0.54632 0.53437 0.55023 0.01654 -0.09988 -0.00773 4 DT B "C3'" +3695 O "O3'" . DT C 4 ? 0.62763 0.62639 0.64654 0.02079 -0.10142 -0.00958 4 DT B "O3'" +3696 C "C2'" . DT C 4 ? 0.55474 0.54221 0.55533 0.01147 -0.08852 -0.00606 4 DT B "C2'" +3697 C "C1'" . DT C 4 ? 0.51605 0.49090 0.50395 0.01442 -0.08365 0.00028 4 DT B "C1'" +3698 N N1 . DT C 4 ? 0.49366 0.46048 0.47025 0.01106 -0.07462 0.00343 4 DT B N1 +3699 C C2 . DT C 4 ? 0.49328 0.45899 0.46936 0.01262 -0.06717 0.00660 4 DT B C2 +3700 O O2 . DT C 4 ? 0.45002 0.42109 0.43439 0.01602 -0.06721 0.00703 4 DT B O2 +3701 N N3 . DT C 4 ? 0.46329 0.42131 0.42876 0.01025 -0.05992 0.00900 4 DT B N3 +3702 C C4 . DT C 4 ? 0.45507 0.40559 0.40974 0.00645 -0.05905 0.00876 4 DT B C4 +3703 O O4 . DT C 4 ? 0.50436 0.44772 0.44970 0.00514 -0.05248 0.01083 4 DT B O4 +3704 C C5 . DT C 4 ? 0.45013 0.40167 0.40516 0.00435 -0.06672 0.00563 4 DT B C5 +3705 C C7 . DT C 4 ? 0.47462 0.41796 0.41777 -0.00030 -0.06632 0.00502 4 DT B C7 +3706 C C6 . DT C 4 ? 0.52024 0.48026 0.48652 0.00679 -0.07424 0.00301 4 DT B C6 +3707 P P . DT C 5 ? 0.62597 0.64537 0.66800 0.01995 -0.10416 -0.01724 5 DT B P +3708 O OP1 . DT C 5 ? 0.67752 0.70052 0.72775 0.02705 -0.11215 -0.01857 5 DT B OP1 +3709 O OP2 . DT C 5 ? 0.56147 0.58597 0.60581 0.01461 -0.10661 -0.02195 5 DT B OP2 +3710 O "O5'" . DT C 5 ? 0.55472 0.58180 0.60477 0.01699 -0.09294 -0.01705 5 DT B "O5'" +3711 C "C5'" . DT C 5 ? 0.53717 0.56076 0.58587 0.02081 -0.08897 -0.01289 5 DT B "C5'" +3712 C "C4'" . DT C 5 ? 0.49907 0.52344 0.54698 0.01699 -0.07788 -0.01102 5 DT B "C4'" +3713 O "O4'" . DT C 5 ? 0.43518 0.44594 0.46565 0.01473 -0.07337 -0.00633 5 DT B "O4'" +3714 C "C3'" . DT C 5 ? 0.45292 0.48938 0.51214 0.01113 -0.07335 -0.01636 5 DT B "C3'" +3715 O "O3'" . DT C 5 ? 0.45494 0.50422 0.53067 0.01265 -0.07254 -0.01986 5 DT B "O3'" +3716 C "C2'" . DT C 5 ? 0.42294 0.45087 0.47040 0.00739 -0.06379 -0.01250 5 DT B "C2'" +3717 C "C1'" . DT C 5 ? 0.41860 0.43176 0.45024 0.01128 -0.06433 -0.00597 5 DT B "C1'" +3718 N N1 . DT C 5 ? 0.40931 0.41079 0.42522 0.00808 -0.05977 -0.00297 5 DT B N1 +3719 C C2 . DT C 5 ? 0.44119 0.43453 0.44802 0.00958 -0.05368 0.00172 5 DT B C2 +3720 O O2 . DT C 5 ? 0.40472 0.39982 0.41540 0.01301 -0.05195 0.00366 5 DT B O2 +3721 N N3 . DT C 5 ? 0.42971 0.41285 0.42289 0.00702 -0.04976 0.00376 5 DT B N3 +3722 C C4 . DT C 5 ? 0.42424 0.40364 0.41099 0.00275 -0.05103 0.00188 5 DT B C4 +3723 O O4 . DT C 5 ? 0.42952 0.39880 0.40333 0.00096 -0.04706 0.00395 5 DT B O4 +3724 C C5 . DT C 5 ? 0.45447 0.44303 0.45121 0.00066 -0.05741 -0.00308 5 DT B C5 +3725 C C7 . DT C 5 ? 0.43427 0.42014 0.42532 -0.00457 -0.05935 -0.00586 5 DT B C7 +3726 C C6 . DT C 5 ? 0.44850 0.44819 0.45992 0.00360 -0.06156 -0.00546 5 DT B C6 +3727 P P . DT C 6 ? 0.41765 0.48180 0.50854 0.00678 -0.06834 -0.02693 6 DT B P +3728 O OP1 . DT C 6 ? 0.44605 0.52228 0.55373 0.01052 -0.07003 -0.03034 6 DT B OP1 +3729 O OP2 . DT C 6 ? 0.40291 0.46967 0.49380 0.00197 -0.07151 -0.03124 6 DT B OP2 +3730 O "O5'" . DT C 6 ? 0.42756 0.48564 0.51002 0.00249 -0.05751 -0.02380 6 DT B "O5'" +3731 C "C5'" . DT C 6 ? 0.40403 0.46107 0.48736 0.00543 -0.05298 -0.02057 6 DT B "C5'" +3732 C "C4'" . DT C 6 ? 0.39345 0.45186 0.47690 -0.00002 -0.04396 -0.02187 6 DT B "C4'" +3733 O "O4'" . DT C 6 ? 0.39612 0.44179 0.46281 -0.00275 -0.03976 -0.01801 6 DT B "O4'" +3734 C "C3'" . DT C 6 ? 0.33989 0.41008 0.43535 -0.00629 -0.04210 -0.02954 6 DT B "C3'" +3735 O "O3'" . DT C 6 ? 0.40816 0.48361 0.51075 -0.00783 -0.03586 -0.03122 6 DT B "O3'" +3736 C "C2'" . DT C 6 ? 0.32562 0.38724 0.40794 -0.01273 -0.03846 -0.02944 6 DT B "C2'" +3737 C "C1'" . DT C 6 ? 0.35928 0.40626 0.42519 -0.00997 -0.03472 -0.02191 6 DT B "C1'" +3738 N N1 . DT C 6 ? 0.38695 0.42100 0.43592 -0.01211 -0.03386 -0.01891 6 DT B N1 +3739 C C2 . DT C 6 ? 0.42139 0.44486 0.45746 -0.01424 -0.02711 -0.01608 6 DT B C2 +3740 O O2 . DT C 6 ? 0.42295 0.44699 0.46043 -0.01500 -0.02191 -0.01611 6 DT B O2 +3741 N N3 . DT C 6 ? 0.38084 0.39228 0.40159 -0.01524 -0.02699 -0.01337 6 DT B N3 +3742 C C4 . DT C 6 ? 0.41170 0.42032 0.42830 -0.01478 -0.03256 -0.01305 6 DT B C4 +3743 O O4 . DT C 6 ? 0.43482 0.43180 0.43685 -0.01588 -0.03167 -0.01061 6 DT B O4 +3744 C C5 . DT C 6 ? 0.38131 0.40079 0.41121 -0.01248 -0.03989 -0.01581 6 DT B C5 +3745 C C7 . DT C 6 ? 0.42187 0.43804 0.44723 -0.01164 -0.04707 -0.01571 6 DT B C7 +3746 C C6 . DT C 6 ? 0.37151 0.40305 0.41686 -0.01099 -0.04029 -0.01859 6 DT B C6 +3747 P P . DA C 7 ? 0.50796 0.59925 0.62875 -0.01235 -0.03388 -0.03989 7 DA B P +3748 O OP1 . DA C 7 ? 0.46224 0.55619 0.58869 -0.00997 -0.02990 -0.03901 7 DA B OP1 +3749 O OP2 . DA C 7 ? 0.50520 0.60774 0.63890 -0.01070 -0.04198 -0.04513 7 DA B OP2 +3750 O "O5'" . DA C 7 ? 0.58748 0.67453 0.70027 -0.02182 -0.02625 -0.04258 7 DA B "O5'" +3751 C "C5'" . DA C 7 ? 0.58206 0.66130 0.68608 -0.02478 -0.01799 -0.04040 7 DA B "C5'" +3752 C "C4'" . DA C 7 ? 0.56202 0.62853 0.64881 -0.03098 -0.01320 -0.03917 7 DA B "C4'" +3753 O "O4'" . DA C 7 ? 0.50002 0.55987 0.57773 -0.02909 -0.01843 -0.03611 7 DA B "O4'" +3754 C "C3'" . DA C 7 ? 0.77098 0.84152 0.86030 -0.04098 -0.00764 -0.04653 7 DA B "C3'" +3755 O "O3'" . DA C 7 ? 0.92816 0.98606 1.00295 -0.04532 0.00043 -0.04469 7 DA B "O3'" +3756 C "C2'" . DA C 7 ? 0.68052 0.74890 0.76460 -0.04392 -0.01146 -0.04782 7 DA B "C2'" +3757 C "C1'" . DA C 7 ? 0.54044 0.59596 0.61040 -0.03691 -0.01540 -0.03933 7 DA B "C1'" +3758 N N9 . DA C 7 ? 0.47747 0.53222 0.54506 -0.03568 -0.02218 -0.03891 7 DA B N9 +3759 C C8 . DA C 7 ? 0.40088 0.46825 0.48253 -0.03464 -0.02932 -0.04341 7 DA B C8 +3760 N N7 . DA C 7 ? 0.45259 0.51427 0.52640 -0.03354 -0.03480 -0.04152 7 DA B N7 +3761 C C5 . DA C 7 ? 0.48466 0.52935 0.53857 -0.03389 -0.03046 -0.03547 7 DA B C5 +3762 C C6 . DA C 7 ? 0.45420 0.48555 0.49169 -0.03325 -0.03233 -0.03117 7 DA B C6 +3763 N N6 . DA C 7 ? 0.53739 0.56972 0.57493 -0.03251 -0.03947 -0.03203 7 DA B N6 +3764 N N1 . DA C 7 ? 0.48201 0.49852 0.50263 -0.03319 -0.02677 -0.02615 7 DA B N1 +3765 C C2 . DA C 7 ? 0.48548 0.50024 0.50523 -0.03367 -0.02043 -0.02539 7 DA B C2 +3766 N N3 . DA C 7 ? 0.50003 0.52548 0.53308 -0.03472 -0.01805 -0.02885 7 DA B N3 +3767 C C4 . DA C 7 ? 0.49161 0.53215 0.54185 -0.03484 -0.02307 -0.03390 7 DA B C4 +3768 P P . DT C 8 ? 0.87177 0.92611 0.94041 -0.05680 0.00820 -0.05074 8 DT B P +3769 O OP1 . DT C 8 ? 0.78056 0.82834 0.84338 -0.05895 0.01540 -0.05023 8 DT B OP1 +3770 O OP2 . DT C 8 ? 0.87549 0.94628 0.96126 -0.06192 0.00661 -0.05931 8 DT B OP2 +3771 O "O5'" . DT C 8 ? 0.75504 0.79183 0.80177 -0.05845 0.00849 -0.04640 8 DT B "O5'" +3772 C "C5'" . DT C 8 ? 0.75781 0.77887 0.78780 -0.05316 0.00916 -0.03868 8 DT B "C5'" +3773 C "C4'" . DT C 8 ? 0.77101 0.77756 0.78277 -0.05415 0.00848 -0.03551 8 DT B "C4'" +3774 O "O4'" . DT C 8 ? 0.74908 0.76257 0.76749 -0.05163 0.00149 -0.03558 8 DT B "O4'" +3775 C "C3'" . DT C 8 ? 0.75232 0.74915 0.75118 -0.06441 0.01469 -0.03965 8 DT B "C3'" +3776 O "O3'" . DT C 8 ? 0.84863 0.82499 0.82463 -0.06310 0.01716 -0.03440 8 DT B "O3'" +3777 C "C2'" . DT C 8 ? 0.74503 0.74944 0.74990 -0.06824 0.01077 -0.04365 8 DT B "C2'" +3778 C "C1'" . DT C 8 ? 0.71699 0.72398 0.72548 -0.05850 0.00269 -0.03816 8 DT B "C1'" +3779 N N1 . DT C 8 ? 0.69365 0.71384 0.71560 -0.05879 -0.00395 -0.04188 8 DT B N1 +3780 C C2 . DT C 8 ? 0.71160 0.72488 0.72437 -0.05711 -0.00858 -0.03906 8 DT B C2 +3781 O O2 . DT C 8 ? 0.87612 0.87334 0.87068 -0.05547 -0.00703 -0.03384 8 DT B O2 +3782 N N3 . DT C 8 ? 0.60849 0.63416 0.63407 -0.05722 -0.01535 -0.04289 8 DT B N3 +3783 C C4 . DT C 8 ? 0.61886 0.66359 0.66614 -0.05822 -0.01817 -0.04942 8 DT B C4 +3784 O O4 . DT C 8 ? 0.70527 0.75988 0.76271 -0.05749 -0.02523 -0.05270 8 DT B O4 +3785 C C5 . DT C 8 ? 0.65272 0.70453 0.70956 -0.05986 -0.01252 -0.05229 8 DT B C5 +3786 C C7 . DT C 8 ? 0.68546 0.75816 0.76647 -0.06067 -0.01463 -0.05983 8 DT B C7 +3787 C C6 . DT C 8 ? 0.70397 0.74289 0.74732 -0.06031 -0.00566 -0.04828 8 DT B C6 +3788 P P . DA C 9 ? 0.83702 0.79797 0.79661 -0.06808 0.02496 -0.03482 9 DA B P +3789 O OP1 . DA C 9 ? 0.83349 0.80222 0.80390 -0.06632 0.02685 -0.03559 9 DA B OP1 +3790 O OP2 . DA C 9 ? 0.93148 0.88675 0.88259 -0.07927 0.02984 -0.04049 9 DA B OP2 +3791 O "O5'" . DA C 9 ? 0.71428 0.65634 0.65364 -0.06093 0.02381 -0.02732 9 DA B "O5'" +3792 O "O5'" A DA D 1 ? 0.93341 0.71778 0.73037 -0.03215 -0.01510 -0.00520 1 DA D "O5'" +3793 O "O5'" B DA D 1 ? 0.92065 0.69574 0.70854 -0.03260 -0.01385 -0.00517 1 DA D "O5'" +3794 C "C5'" A DA D 1 ? 0.91998 0.67990 0.68986 -0.03113 -0.02161 -0.00503 1 DA D "C5'" +3795 C "C5'" B DA D 1 ? 0.93183 0.68327 0.69296 -0.03107 -0.02199 -0.00494 1 DA D "C5'" +3796 C "C4'" A DA D 1 ? 0.90702 0.67087 0.67666 -0.02263 -0.03605 -0.00444 1 DA D "C4'" +3797 C "C4'" B DA D 1 ? 0.91483 0.67442 0.68027 -0.02277 -0.03580 -0.00437 1 DA D "C4'" +3798 O "O4'" A DA D 1 ? 0.91876 0.69104 0.69562 -0.02342 -0.03923 -0.00507 1 DA D "O4'" +3799 O "O4'" B DA D 1 ? 0.91733 0.68657 0.69200 -0.02480 -0.03644 -0.00501 1 DA D "O4'" +3800 C "C3'" A DA D 1 ? 0.88218 0.66855 0.67357 -0.01447 -0.04087 -0.00375 1 DA D "C3'" +3801 C "C3'" B DA D 1 ? 0.87862 0.66166 0.66677 -0.01463 -0.04058 -0.00368 1 DA D "C3'" +3802 O "O3'" A DA D 1 ? 0.85568 0.63453 0.63617 -0.00674 -0.05326 -0.00367 1 DA D "O3'" +3803 O "O3'" B DA D 1 ? 0.86420 0.64250 0.64402 -0.00658 -0.05369 -0.00369 1 DA D "O3'" +3804 C "C2'" A DA D 1 ? 0.83251 0.64351 0.64844 -0.01374 -0.04107 -0.00417 1 DA D "C2'" +3805 C "C2'" B DA D 1 ? 0.84448 0.65276 0.65854 -0.01495 -0.03847 -0.00402 1 DA D "C2'" +3806 C "C1'" A DA D 1 ? 0.89635 0.69482 0.69805 -0.01714 -0.04465 -0.00505 1 DA D "C1'" +3807 C "C1'" B DA D 1 ? 0.88632 0.68362 0.68858 -0.01985 -0.03919 -0.00487 1 DA D "C1'" +3808 N N9 A DA D 1 ? 0.87592 0.68891 0.69342 -0.02128 -0.03947 -0.00558 1 DA D N9 +3809 N N9 B DA D 1 ? 0.87455 0.68417 0.69189 -0.02540 -0.03015 -0.00526 1 DA D N9 +3810 C C8 A DA D 1 ? 0.86025 0.68577 0.68779 -0.01951 -0.04572 -0.00649 1 DA D C8 +3811 C C8 B DA D 1 ? 0.87085 0.68027 0.69223 -0.03136 -0.01786 -0.00546 1 DA D C8 +3812 N N7 A DA D 1 ? 0.84872 0.68430 0.68836 -0.02445 -0.03843 -0.00674 1 DA D N7 +3813 N N7 B DA D 1 ? 0.86393 0.68527 0.69925 -0.03461 -0.01242 -0.00594 1 DA D N7 +3814 C C5 A DA D 1 ? 0.84309 0.67322 0.68159 -0.02918 -0.02701 -0.00614 1 DA D C5 +3815 C C5 B DA D 1 ? 0.85025 0.68011 0.69069 -0.03126 -0.02128 -0.00600 1 DA D C5 +3816 C C6 A DA D 1 ? 0.83863 0.67416 0.68664 -0.03483 -0.01586 -0.00638 1 DA D C6 +3817 C C6 B DA D 1 ? 0.82391 0.66679 0.67718 -0.03276 -0.02095 -0.00652 1 DA D C6 +3818 N N6 A DA D 1 ? 0.76115 0.60767 0.62055 -0.03691 -0.01418 -0.00686 1 DA D N6 +3819 N N6 B DA D 1 ? 0.79121 0.63989 0.65405 -0.03754 -0.01128 -0.00680 1 DA D N6 +3820 N N1 A DA D 1 ? 0.85318 0.68223 0.69845 -0.03820 -0.00654 -0.00648 1 DA D N1 +3821 N N1 B DA D 1 ? 0.82537 0.67488 0.68112 -0.02910 -0.03106 -0.00710 1 DA D N1 +3822 C C2 A DA D 1 ? 0.88007 0.69727 0.71291 -0.03677 -0.00783 -0.00615 1 DA D C2 +3823 C C2 B DA D 1 ? 0.84728 0.69098 0.69375 -0.02350 -0.04131 -0.00724 1 DA D C2 +3824 N N3 A DA D 1 ? 0.86981 0.67929 0.69128 -0.03166 -0.01771 -0.00551 1 DA D N3 +3825 N N3 B DA D 1 ? 0.85911 0.68962 0.69240 -0.02092 -0.04309 -0.00653 1 DA D N3 +3826 C C4 A DA D 1 ? 0.86747 0.68434 0.69290 -0.02766 -0.02730 -0.00558 1 DA D C4 +3827 C C4 B DA D 1 ? 0.86295 0.68674 0.69344 -0.02548 -0.03236 -0.00583 1 DA D C4 +3828 P P . DT D 2 ? 0.82212 0.62387 0.62393 0.00284 -0.06071 -0.00367 2 DT D P +3829 O OP1 . DT D 2 ? 0.90947 0.69530 0.69307 0.00970 -0.07087 -0.00369 2 DT D OP1 +3830 O OP2 . DT D 2 ? 0.76641 0.58616 0.58911 0.00129 -0.05126 -0.00290 2 DT D OP2 +3831 O "O5'" . DT D 2 ? 0.69009 0.50964 0.50730 0.00535 -0.06752 -0.00512 2 DT D "O5'" +3832 C "C5'" . DT D 2 ? 0.64660 0.45236 0.44726 0.00599 -0.07635 -0.00625 2 DT D "C5'" +3833 C "C4'" . DT D 2 ? 0.68100 0.50776 0.50013 0.00877 -0.08288 -0.00819 2 DT D "C4'" +3834 O "O4'" . DT D 2 ? 0.74209 0.57999 0.57422 0.00138 -0.07344 -0.00803 2 DT D "O4'" +3835 C "C3'" . DT D 2 ? 0.61848 0.47034 0.46132 0.01666 -0.08812 -0.00943 2 DT D "C3'" +3836 O "O3'" . DT D 2 ? 0.68015 0.53946 0.52669 0.02154 -0.09993 -0.01227 2 DT D "O3'" +3837 C "C2'" . DT D 2 ? 0.58075 0.45395 0.44728 0.01179 -0.07729 -0.00884 2 DT D "C2'" +3838 C "C1'" . DT D 2 ? 0.66011 0.52588 0.51958 0.00413 -0.07345 -0.00898 2 DT D "C1'" +3839 N N1 . DT D 2 ? 0.54766 0.42290 0.42003 -0.00272 -0.06099 -0.00791 2 DT D N1 +3840 C C2 . DT D 2 ? 0.59636 0.48309 0.47959 -0.00629 -0.05965 -0.00901 2 DT D C2 +3841 O O2 . DT D 2 ? 0.64908 0.53988 0.53293 -0.00454 -0.06796 -0.01100 2 DT D O2 +3842 N N3 . DT D 2 ? 0.60550 0.49855 0.49862 -0.01190 -0.04848 -0.00798 2 DT D N3 +3843 C C4 . DT D 2 ? 0.62740 0.51783 0.52194 -0.01402 -0.03907 -0.00633 2 DT D C4 +3844 O O4 . DT D 2 ? 0.63682 0.53348 0.54083 -0.01838 -0.03011 -0.00588 2 DT D O4 +3845 C C5 . DT D 2 ? 0.61022 0.48948 0.49377 -0.01071 -0.04076 -0.00547 2 DT D C5 +3846 C C7 . DT D 2 ? 0.60369 0.48021 0.48847 -0.01312 -0.03116 -0.00424 2 DT D C7 +3847 C C6 . DT D 2 ? 0.58296 0.45442 0.45527 -0.00535 -0.05137 -0.00613 2 DT D C6 +3848 P P . DT D 3 ? 0.76231 0.64356 0.62840 0.03122 -0.10904 -0.01499 3 DT D P +3849 O OP1 . DT D 3 ? 0.74487 0.62302 0.60416 0.03616 -0.12266 -0.01814 3 DT D OP1 +3850 O OP2 . DT D 3 ? 0.66021 0.53999 0.52650 0.03585 -0.10721 -0.01351 3 DT D OP2 +3851 O "O5'" . DT D 3 ? 0.71165 0.62153 0.60666 0.02761 -0.10204 -0.01598 3 DT D "O5'" +3852 C "C5'" . DT D 3 ? 0.70324 0.62032 0.60390 0.02270 -0.10214 -0.01765 3 DT D "C5'" +3853 C "C4'" . DT D 3 ? 0.53000 0.47592 0.45876 0.02238 -0.09908 -0.01968 3 DT D "C4'" +3854 O "O4'" . DT D 3 ? 0.54809 0.49986 0.48628 0.01895 -0.08722 -0.01688 3 DT D "O4'" +3855 C "C3'" . DT D 3 ? 0.56649 0.53003 0.51018 0.03113 -0.10800 -0.02327 3 DT D "C3'" +3856 O "O3'" . DT D 3 ? 0.69314 0.67896 0.65664 0.02928 -0.10887 -0.02692 3 DT D "O3'" +3857 C "C2'" . DT D 3 ? 0.50503 0.47442 0.45726 0.03328 -0.10115 -0.02107 3 DT D "C2'" +3858 C "C1'" . DT D 3 ? 0.50715 0.47745 0.46338 0.02435 -0.08810 -0.01813 3 DT D "C1'" +3859 N N1 . DT D 3 ? 0.50076 0.46657 0.45616 0.02359 -0.07954 -0.01470 3 DT D N1 +3860 C C2 . DT D 3 ? 0.45974 0.43829 0.43009 0.01924 -0.06983 -0.01351 3 DT D C2 +3861 O O2 . DT D 3 ? 0.44422 0.43678 0.42770 0.01584 -0.06757 -0.01501 3 DT D O2 +3862 N N3 . DT D 3 ? 0.41029 0.38401 0.37905 0.01885 -0.06296 -0.01067 3 DT D N3 +3863 C C4 . DT D 3 ? 0.48266 0.44039 0.43657 0.02157 -0.06401 -0.00899 3 DT D C4 +3864 O O4 . DT D 3 ? 0.50956 0.46515 0.46412 0.02045 -0.05726 -0.00686 3 DT D O4 +3865 C C5 . DT D 3 ? 0.52498 0.46816 0.46192 0.02581 -0.07393 -0.01016 3 DT D C5 +3866 C C7 . DT D 3 ? 0.61159 0.53448 0.52914 0.02867 -0.07575 -0.00854 3 DT D C7 +3867 C C6 . DT D 3 ? 0.51501 0.46277 0.45345 0.02698 -0.08152 -0.01288 3 DT D C6 +3868 P P . DT D 4 ? 0.79149 0.79423 0.76770 0.03683 -0.12130 -0.03285 4 DT D P +3869 O OP1 . DT D 4 ? 0.92976 0.93121 0.90180 0.03330 -0.12686 -0.03549 4 DT D OP1 +3870 O OP2 . DT D 4 ? 0.75278 0.74768 0.72121 0.04659 -0.12944 -0.03313 4 DT D OP2 +3871 O "O5'" . DT D 4 ? 0.73698 0.76777 0.74092 0.03548 -0.11483 -0.03515 4 DT D "O5'" +3872 C "C5'" . DT D 4 ? 0.58530 0.62587 0.59903 0.02672 -0.10650 -0.03519 4 DT D "C5'" +3873 C "C4'" . DT D 4 ? 0.52274 0.57818 0.55325 0.02460 -0.09640 -0.03418 4 DT D "C4'" +3874 O "O4'" . DT D 4 ? 0.48630 0.52808 0.50717 0.02519 -0.09006 -0.02898 4 DT D "O4'" +3875 C "C3'" . DT D 4 ? 0.55114 0.62859 0.60151 0.03040 -0.09991 -0.03879 4 DT D "C3'" +3876 O "O3'" . DT D 4 ? 0.53437 0.63011 0.60213 0.02418 -0.09265 -0.04092 4 DT D "O3'" +3877 C "C2'" . DT D 4 ? 0.51191 0.58339 0.55934 0.03533 -0.09677 -0.03531 4 DT D "C2'" +3878 C "C1'" . DT D 4 ? 0.45902 0.51444 0.49420 0.02865 -0.08698 -0.02941 4 DT D "C1'" +3879 N N1 . DT D 4 ? 0.47650 0.51651 0.49948 0.03180 -0.08470 -0.02512 4 DT D N1 +3880 C C2 . DT D 4 ? 0.42448 0.46223 0.44872 0.02746 -0.07412 -0.02126 4 DT D C2 +3881 O O2 . DT D 4 ? 0.37631 0.42349 0.41076 0.02184 -0.06683 -0.02100 4 DT D O2 +3882 N N3 . DT D 4 ? 0.40879 0.43237 0.42141 0.03003 -0.07259 -0.01795 4 DT D N3 +3883 C C4 . DT D 4 ? 0.47354 0.48354 0.47201 0.03610 -0.08007 -0.01785 4 DT D C4 +3884 O O4 . DT D 4 ? 0.46936 0.46660 0.45737 0.03729 -0.07744 -0.01493 4 DT D O4 +3885 C C5 . DT D 4 ? 0.47535 0.48688 0.47181 0.04100 -0.09146 -0.02170 4 DT D C5 +3886 C C7 . DT D 4 ? 0.43268 0.42811 0.41230 0.04843 -0.10105 -0.02195 4 DT D C7 +3887 C C6 . DT D 4 ? 0.49705 0.52401 0.50638 0.03870 -0.09336 -0.02523 4 DT D C6 +3888 P P . DT D 5 ? 0.59403 0.71630 0.68485 0.02678 -0.09556 -0.04782 5 DT D P +3889 O OP1 . DT D 5 ? 0.61803 0.75146 0.71745 0.01869 -0.09281 -0.05117 5 DT D OP1 +3890 O OP2 . DT D 5 ? 0.61198 0.73670 0.70338 0.03691 -0.10757 -0.05154 5 DT D OP2 +3891 O "O5'" . DT D 5 ? 0.50422 0.63351 0.60458 0.02623 -0.08581 -0.04560 5 DT D "O5'" +3892 C "C5'" . DT D 5 ? 0.47878 0.60344 0.57719 0.01847 -0.07465 -0.04138 5 DT D "C5'" +3893 C "C4'" . DT D 5 ? 0.44803 0.57001 0.54710 0.02050 -0.06813 -0.03750 5 DT D "C4'" +3894 O "O4'" . DT D 5 ? 0.42909 0.53165 0.51160 0.02433 -0.06990 -0.03273 5 DT D "O4'" +3895 C "C3'" . DT D 5 ? 0.43158 0.56878 0.54457 0.02649 -0.07003 -0.04103 5 DT D "C3'" +3896 O "O3'" . DT D 5 ? 0.41788 0.57127 0.54597 0.02122 -0.06290 -0.04371 5 DT D "O3'" +3897 C "C2'" . DT D 5 ? 0.39030 0.51477 0.49424 0.03046 -0.06727 -0.03576 5 DT D "C2'" +3898 C "C1'" . DT D 5 ? 0.36866 0.47261 0.45486 0.02669 -0.06493 -0.03043 5 DT D "C1'" +3899 N N1 . DT D 5 ? 0.40597 0.49311 0.47752 0.03196 -0.06795 -0.02693 5 DT D N1 +3900 C C2 . DT D 5 ? 0.34930 0.42403 0.41223 0.02911 -0.06075 -0.02183 5 DT D C2 +3901 O O2 . DT D 5 ? 0.32297 0.39927 0.38939 0.02312 -0.05264 -0.01989 5 DT D O2 +3902 N N3 . DT D 5 ? 0.36208 0.42176 0.41149 0.03348 -0.06352 -0.01933 5 DT D N3 +3903 C C4 . DT D 5 ? 0.39700 0.45142 0.43941 0.04078 -0.07294 -0.02110 5 DT D C4 +3904 O O4 . DT D 5 ? 0.43091 0.46980 0.45934 0.04386 -0.07443 -0.01860 5 DT D O4 +3905 C C5 . DT D 5 ? 0.39768 0.46579 0.45006 0.04445 -0.08092 -0.02644 5 DT D C5 +3906 C C7 . DT D 5 ? 0.44015 0.50353 0.48595 0.05332 -0.09236 -0.02906 5 DT D C7 +3907 C C6 . DT D 5 ? 0.43185 0.51644 0.49902 0.03968 -0.07792 -0.02929 5 DT D C6 +3908 P P . DT D 6 ? 0.40064 0.57401 0.54660 0.02521 -0.06334 -0.04919 6 DT D P +3909 O OP1 . DT D 6 ? 0.43260 0.61923 0.59020 0.01676 -0.05553 -0.05216 6 DT D OP1 +3910 O OP2 . DT D 6 ? 0.35908 0.53893 0.50907 0.03370 -0.07458 -0.05411 6 DT D OP2 +3911 O "O5'" . DT D 6 ? 0.35612 0.52219 0.49827 0.02848 -0.05839 -0.04443 6 DT D "O5'" +3912 C "C5'" . DT D 6 ? 0.33321 0.49390 0.47272 0.02239 -0.04833 -0.03997 6 DT D "C5'" +3913 C "C4'" . DT D 6 ? 0.36663 0.53203 0.51203 0.02531 -0.04427 -0.03945 6 DT D "C4'" +3914 O "O4'" . DT D 6 ? 0.34515 0.49678 0.47946 0.03142 -0.04697 -0.03504 6 DT D "O4'" +3915 C "C3'" . DT D 6 ? 0.39198 0.57620 0.55308 0.02928 -0.04712 -0.04626 6 DT D "C3'" +3916 O "O3'" . DT D 6 ? 0.39005 0.58119 0.55856 0.02586 -0.03871 -0.04651 6 DT D "O3'" +3917 C "C2'" . DT D 6 ? 0.34009 0.51829 0.49597 0.03933 -0.05490 -0.04563 6 DT D "C2'" +3918 C "C1'" . DT D 6 ? 0.35598 0.51533 0.49701 0.03861 -0.05072 -0.03796 6 DT D "C1'" +3919 N N1 . DT D 6 ? 0.34297 0.48735 0.47047 0.04540 -0.05743 -0.03513 6 DT D N1 +3920 C C2 . DT D 6 ? 0.36528 0.49992 0.48571 0.04830 -0.05499 -0.03104 6 DT D C2 +3921 O O2 . DT D 6 ? 0.36235 0.50098 0.48793 0.04633 -0.04833 -0.02982 6 DT D O2 +3922 N N3 . DT D 6 ? 0.31616 0.43547 0.42234 0.05353 -0.06091 -0.02870 6 DT D N3 +3923 C C4 . DT D 6 ? 0.38034 0.49198 0.47765 0.05610 -0.06895 -0.02976 6 DT D C4 +3924 O O4 . DT D 6 ? 0.39796 0.49353 0.48030 0.06025 -0.07350 -0.02742 6 DT D O4 +3925 C C5 . DT D 6 ? 0.37487 0.49739 0.48035 0.05304 -0.07148 -0.03385 6 DT D C5 +3926 C C7 . DT D 6 ? 0.34903 0.46388 0.44522 0.05549 -0.08068 -0.03539 6 DT D C7 +3927 C C6 . DT D 6 ? 0.32316 0.46170 0.44351 0.04771 -0.06548 -0.03634 6 DT D C6 +3928 P P . DA D 7 ? 0.46804 0.68093 0.65483 0.02404 -0.03622 -0.05431 7 DA D P +3929 O OP1 . DA D 7 ? 0.51842 0.73072 0.70549 0.01580 -0.02559 -0.05256 7 DA D OP1 +3930 O OP2 . DA D 7 ? 0.43232 0.65791 0.62817 0.02440 -0.04271 -0.06093 7 DA D OP2 +3931 O "O5'" . DA D 7 ? 0.43622 0.65298 0.62746 0.03258 -0.03863 -0.05558 7 DA D "O5'" +3932 C "C5'" . DA D 7 ? 0.38100 0.58758 0.56510 0.03309 -0.03330 -0.05022 7 DA D "C5'" +3933 C "C4'" . DA D 7 ? 0.41163 0.61469 0.59327 0.04291 -0.03907 -0.04973 7 DA D "C4'" +3934 O "O4'" . DA D 7 ? 0.43442 0.62729 0.60629 0.04810 -0.04791 -0.04802 7 DA D "O4'" +3935 C "C3'" . DA D 7 ? 0.57399 0.79453 0.77077 0.04816 -0.04150 -0.05716 7 DA D "C3'" +3936 O "O3'" . DA D 7 ? 0.75555 0.97467 0.95248 0.04954 -0.03610 -0.05557 7 DA D "O3'" +3937 C "C2'" . DA D 7 ? 0.50999 0.72817 0.70398 0.05787 -0.05321 -0.05896 7 DA D "C2'" +3938 C "C1'" . DA D 7 ? 0.42492 0.62118 0.59958 0.05763 -0.05525 -0.05121 7 DA D "C1'" +3939 N N9 . DA D 7 ? 0.38572 0.57626 0.55378 0.06217 -0.06526 -0.05209 7 DA D N9 +3940 C C8 . DA D 7 ? 0.42482 0.62664 0.60118 0.06211 -0.07096 -0.05778 7 DA D C8 +3941 N N7 . DA D 7 ? 0.44937 0.64040 0.61484 0.06671 -0.08010 -0.05692 7 DA D N7 +3942 C C5 . DA D 7 ? 0.43404 0.60517 0.58274 0.06950 -0.07969 -0.05028 7 DA D C5 +3943 C C6 . DA D 7 ? 0.42269 0.57366 0.55261 0.07397 -0.08638 -0.04646 7 DA D C6 +3944 N N6 . DA D 7 ? 0.43728 0.58395 0.56132 0.07704 -0.09571 -0.04857 7 DA D N6 +3945 N N1 . DA D 7 ? 0.44842 0.58317 0.56507 0.07480 -0.08303 -0.04062 7 DA D N1 +3946 C C2 . DA D 7 ? 0.40672 0.54543 0.52882 0.07189 -0.07435 -0.03861 7 DA D C2 +3947 N N3 . DA D 7 ? 0.49628 0.65201 0.63443 0.06795 -0.06788 -0.04144 7 DA D N3 +3948 C C4 . DA D 7 ? 0.44793 0.61928 0.59873 0.06674 -0.07071 -0.04735 7 DA D C4 +3949 P P . DT D 8 ? 0.85539 1.08397 1.06120 0.05833 -0.03947 -0.06049 8 DT D P +3950 O OP1 . DT D 8 ? 0.93481 1.16321 1.14153 0.05508 -0.03044 -0.05902 8 DT D OP1 +3951 O OP2 . DT D 8 ? 0.90506 1.15285 1.12688 0.06109 -0.04459 -0.06946 8 DT D OP2 +3952 O "O5'" . DT D 8 ? 0.71652 0.92807 0.90764 0.06710 -0.04736 -0.05566 8 DT D "O5'" +3953 C "C5'" . DT D 8 ? 0.69873 0.89079 0.87328 0.06475 -0.04474 -0.04737 8 DT D "C5'" +3954 C "C4'" . DT D 8 ? 0.73349 0.91082 0.89492 0.07301 -0.05233 -0.04441 8 DT D "C4'" +3955 O "O4'" . DT D 8 ? 0.72148 0.89474 0.87790 0.07512 -0.06035 -0.04521 8 DT D "O4'" +3956 C "C3'" . DT D 8 ? 0.84061 1.02315 1.00695 0.08220 -0.05654 -0.04836 8 DT D "C3'" +3957 O "O3'" . DT D 8 ? 1.01427 1.18625 1.17233 0.08305 -0.05225 -0.04384 8 DT D "O3'" +3958 C "C2'" . DT D 8 ? 0.77200 0.94703 0.93054 0.09049 -0.06799 -0.04950 8 DT D "C2'" +3959 C "C1'" . DT D 8 ? 0.71246 0.87895 0.86235 0.08492 -0.06928 -0.04630 8 DT D "C1'" +3960 N N1 . DT D 8 ? 0.64348 0.81670 0.79776 0.08834 -0.07828 -0.05133 8 DT D N1 +3961 C C2 . DT D 8 ? 0.68077 0.83799 0.81954 0.09306 -0.08688 -0.04925 8 DT D C2 +3962 O O2 . DT D 8 ? 0.80071 0.93842 0.92219 0.09435 -0.08703 -0.04368 8 DT D O2 +3963 N N3 . DT D 8 ? 0.58853 0.75295 0.73214 0.09592 -0.09535 -0.05426 8 DT D N3 +3964 C C4 . DT D 8 ? 0.55630 0.74327 0.71964 0.09422 -0.09580 -0.06134 8 DT D C4 +3965 O O4 . DT D 8 ? 0.61082 0.80327 0.77753 0.09702 -0.10420 -0.06581 8 DT D O4 +3966 C C5 . DT D 8 ? 0.55894 0.76198 0.73793 0.08855 -0.08565 -0.06339 8 DT D C5 +3967 C C7 . DT D 8 ? 0.57091 0.79857 0.77135 0.08520 -0.08425 -0.07148 8 DT D C7 +3968 C C6 . DT D 8 ? 0.56801 0.76275 0.74108 0.08599 -0.07759 -0.05814 8 DT D C6 +3969 P P . DA D 9 ? 1.18069 1.35830 1.34448 0.09039 -0.05277 -0.04734 9 DA D P +3970 O OP1 . DA D 9 ? 1.27685 1.45325 1.44058 0.08507 -0.04325 -0.04437 9 DA D OP1 +3971 O OP2 . DA D 9 ? 1.26427 1.46105 1.44479 0.09484 -0.05710 -0.05592 9 DA D OP2 +3972 O "O5'" . DA D 9 ? 1.22218 1.38108 1.36902 0.09849 -0.06020 -0.04390 9 DA D "O5'" +3973 C "C5'" . DA D 9 ? 1.23111 1.37053 1.36068 0.09517 -0.05792 -0.03646 9 DA D "C5'" +3974 C "C4'" . DA D 9 ? 1.22346 1.34819 1.33867 0.09795 -0.06565 -0.03437 9 DA D "C4'" +3975 O "O4'" . DA D 9 ? 1.21882 1.35360 1.34198 0.10294 -0.07363 -0.04018 9 DA D "O4'" +3976 C "C3'" . DA D 9 ? 1.18450 1.29009 1.28221 0.10426 -0.07001 -0.03140 9 DA D "C3'" +3977 O "O3'" . DA D 9 ? 1.15530 1.24328 1.23707 0.09879 -0.06728 -0.02523 9 DA D "O3'" +3978 C "C2'" . DA D 9 ? 1.18877 1.29275 1.28370 0.11324 -0.08125 -0.03557 9 DA D "C2'" +3979 C "C1'" . DA D 9 ? 1.19543 1.31414 1.30303 0.10958 -0.08255 -0.03911 9 DA D "C1'" +3980 N N9 . DA D 9 ? 1.19261 1.32217 1.30922 0.11776 -0.09187 -0.04597 9 DA D N9 +3981 O O . HOH E . ? 0.95174 0.98838 1.00511 0.04002 -0.00604 0.01081 301 HOH C O +3982 O O . HOH E . ? 0.53232 0.61796 0.70791 -0.01572 0.06587 -0.05787 302 HOH C O +3983 O O . HOH E . ? 0.74081 0.64223 0.72093 -0.05788 0.09300 -0.03171 303 HOH C O +3984 O O . HOH E . ? 0.54867 0.61440 0.69729 0.00625 0.04054 -0.02848 304 HOH C O +3985 O O . HOH E . ? 0.69860 0.82223 0.81359 -0.04048 0.02373 -0.02632 305 HOH C O +3986 O O . HOH E . ? 0.43076 0.38717 0.48670 -0.01279 0.06920 -0.01981 306 HOH C O +3987 O O . HOH E . ? 0.63019 0.57324 0.61078 -0.02059 0.03654 -0.00863 307 HOH C O +3988 O O . HOH E . ? 0.68902 0.75862 0.76676 0.01777 0.02665 0.00428 308 HOH C O +3989 O O . HOH E . ? 0.62702 0.74241 0.87293 0.02095 0.06158 -0.07901 309 HOH C O +3990 O O . HOH E . ? 0.39736 0.44111 0.53375 0.01955 0.03480 -0.01846 310 HOH C O +3991 O O . HOH E . ? 0.55476 0.70504 0.69155 0.05980 -0.05061 -0.03387 311 HOH C O +3992 O O . HOH E . ? 0.56560 0.59261 0.64027 0.00494 0.02127 0.01048 312 HOH C O +3993 O O . HOH E . ? 0.49123 0.48039 0.51746 -0.00151 0.02184 -0.00058 313 HOH C O +3994 O O . HOH E . ? 0.39781 0.44184 0.47924 0.00084 0.01862 0.00697 314 HOH C O +3995 O O . HOH E . ? 0.40445 0.43486 0.52155 0.01878 0.03115 -0.00939 315 HOH C O +3996 O O . HOH E . ? 0.38930 0.42415 0.45047 -0.00228 0.00742 0.00225 316 HOH C O +3997 O O . HOH E . ? 0.41421 0.43883 0.43445 0.02057 -0.05268 -0.01213 317 HOH C O +3998 O O . HOH E . ? 0.49283 0.58311 0.58707 -0.02911 0.03707 -0.01178 318 HOH C O +3999 O O . HOH E . ? 0.53489 0.62335 0.61526 -0.00880 -0.02686 -0.02040 319 HOH C O +4000 O O . HOH E . ? 0.40581 0.41415 0.46813 -0.00863 0.03104 0.00466 320 HOH C O +4001 O O . HOH E . ? 0.70046 0.61245 0.65142 -0.06200 0.03867 -0.01017 321 HOH C O +4002 O O . HOH E . ? 0.59828 0.65631 0.73773 0.01411 0.03218 -0.01857 322 HOH C O +4003 O O . HOH E . ? 0.51901 0.47664 0.48204 -0.04022 -0.01658 -0.01164 323 HOH C O +4004 O O . HOH E . ? 0.33824 0.44698 0.44241 0.01129 -0.02237 -0.01683 324 HOH C O +4005 O O . HOH E . ? 0.51059 0.55848 0.62244 0.00203 0.03378 -0.01461 325 HOH C O +4006 O O . HOH E . ? 0.37301 0.39114 0.44344 -0.00221 0.03131 -0.00472 326 HOH C O +4007 O O . HOH E . ? 0.56128 0.47750 0.48068 0.06279 -0.06134 0.00080 327 HOH C O +4008 O O . HOH E . ? 0.76580 0.78660 0.81030 -0.00284 0.02981 0.01161 328 HOH C O +4009 O O . HOH E . ? 0.29928 0.35089 0.37147 0.00377 0.00214 0.00190 329 HOH C O +4010 O O . HOH E . ? 0.84289 0.69735 0.74512 -0.06086 0.06588 -0.02112 330 HOH C O +4011 O O . HOH E . ? 0.51065 0.51255 0.56935 -0.02078 0.05104 -0.01951 331 HOH C O +4012 O O . HOH E . ? 0.77461 0.82694 0.86591 0.02043 0.00955 0.01294 332 HOH C O +4013 O O . HOH E . ? 0.80070 0.68239 0.71727 -0.03952 0.02967 -0.00840 333 HOH C O +4014 O O . HOH E . ? 0.98143 0.95462 1.05038 0.02190 0.02984 -0.00095 334 HOH C O +4015 O O . HOH E . ? 0.39213 0.43307 0.51184 -0.00117 0.04716 -0.02247 335 HOH C O +4016 O O . HOH E . ? 0.56031 0.53619 0.64572 0.00985 0.05631 -0.01926 336 HOH C O +4017 O O . HOH E . ? 0.59000 0.49867 0.52533 -0.01003 0.01588 -0.00159 337 HOH C O +4018 O O . HOH E . ? 0.58389 0.53491 0.54470 0.03505 -0.03344 0.00324 338 HOH C O +4019 O O . HOH E . ? 0.72472 0.74655 0.82755 -0.05642 0.10322 -0.06565 339 HOH C O +4020 O O . HOH E . ? 0.51068 0.59609 0.59574 0.07389 -0.03430 -0.01112 340 HOH C O +4021 O O . HOH E . ? 0.39201 0.49236 0.48825 -0.02050 -0.00494 -0.01883 341 HOH C O +4022 O O . HOH E . ? 0.36489 0.37267 0.41833 -0.00762 0.02553 0.00042 342 HOH C O +4023 O O . HOH E . ? 0.53760 0.53690 0.55726 -0.06762 0.04545 -0.01007 343 HOH C O +4024 O O . HOH E . ? 0.55804 0.71717 0.70336 -0.02246 0.01804 -0.03274 344 HOH C O +4025 O O . HOH E . ? 0.77353 0.64053 0.66781 -0.03664 0.01542 -0.00647 345 HOH C O +4026 O O . HOH E . ? 0.58051 0.63289 0.68514 0.02107 0.01124 0.00553 346 HOH C O +4027 O O . HOH E . ? 0.72146 0.78000 0.88236 -0.05665 0.12282 -0.09164 347 HOH C O +4028 O O . HOH E . ? 0.40326 0.53998 0.52930 0.02383 -0.03042 -0.02525 348 HOH C O +4029 O O . HOH E . ? 0.49243 0.44590 0.45290 0.02155 -0.03895 -0.00099 349 HOH C O +4030 O O . HOH E . ? 0.37412 0.43439 0.42622 0.06388 -0.07101 -0.01874 350 HOH C O +4031 O O . HOH E . ? 0.29632 0.37725 0.38167 0.00921 -0.01471 -0.00766 351 HOH C O +4032 O O . HOH E . ? 0.54635 0.52662 0.54464 -0.05733 0.01806 -0.01080 352 HOH C O +4033 O O . HOH E . ? 0.63090 0.69677 0.83049 0.00468 0.08868 -0.07523 353 HOH C O +4034 O O . HOH E . ? 0.99733 0.86781 0.86673 -0.02647 -0.04633 -0.00994 354 HOH C O +4035 O O . HOH E . ? 0.46603 0.56786 0.56530 0.07004 -0.03583 -0.01526 355 HOH C O +4036 O O . HOH E . ? 0.72920 0.71566 0.76552 0.01222 0.01500 0.01794 356 HOH C O +4037 O O . HOH E . ? 0.46277 0.62127 0.60979 -0.01289 0.02848 -0.03041 357 HOH C O +4038 O O . HOH E . ? 0.49350 0.54207 0.57614 0.02488 0.00518 0.01133 358 HOH C O +4039 O O . HOH E . ? 0.64493 0.66566 0.78214 -0.04621 0.12862 -0.08329 359 HOH C O +4040 O O . HOH E . ? 0.39438 0.42961 0.47534 0.00293 0.02073 0.00644 360 HOH C O +4041 O O . HOH E . ? 0.44340 0.44852 0.48427 -0.00811 0.01645 0.00122 361 HOH C O +4042 O O . HOH E . ? 0.42048 0.40232 0.40665 0.01850 -0.04087 -0.00395 362 HOH C O +4043 O O . HOH E . ? 0.43189 0.47311 0.53902 0.01813 0.01965 0.00185 363 HOH C O +4044 O O . HOH E . ? 0.55972 0.57356 0.57030 -0.01589 -0.03482 -0.01420 364 HOH C O +4045 O O . HOH E . ? 0.48836 0.66973 0.65390 0.02069 -0.01428 -0.03697 365 HOH C O +4046 O O . HOH E . ? 0.99267 0.84495 0.87559 -0.04039 0.02599 -0.00838 366 HOH C O +4047 O O . HOH E . ? 0.66711 0.67752 0.76987 -0.06783 0.12626 -0.07943 367 HOH C O +4048 O O . HOH E . ? 0.63987 0.62804 0.69790 -0.06045 0.09802 -0.05446 368 HOH C O +4049 O O . HOH E . ? 0.64689 0.62936 0.67795 0.00267 0.02265 0.01568 369 HOH C O +4050 O O . HOH E . ? 1.01078 0.89444 0.96428 -0.06161 0.07313 -0.01631 370 HOH C O +4051 O O . HOH E . ? 0.85967 0.71769 0.78008 -0.06941 0.08319 -0.02672 371 HOH C O +4052 O O . HOH E . ? 0.49865 0.61400 0.60033 0.01227 -0.04183 -0.02659 372 HOH C O +4053 O O . HOH E . ? 0.65584 0.51221 0.53189 -0.03002 -0.00132 -0.00486 373 HOH C O +4054 O O . HOH E . ? 0.44150 0.52922 0.51695 0.00636 -0.04530 -0.02330 374 HOH C O +4055 O O . HOH E . ? 0.57664 0.62713 0.66854 0.02226 0.00772 0.00890 375 HOH C O +4056 O O . HOH E . ? 0.82288 0.79893 0.82568 0.00646 0.01476 0.00250 376 HOH C O +4057 O O . HOH E . ? 0.42873 0.50399 0.50816 -0.02602 0.00388 -0.01262 377 HOH C O +4058 O O . HOH E . ? 0.49825 0.46589 0.54492 -0.01000 0.04695 -0.00280 378 HOH C O +4059 O O . HOH E . ? 0.64023 0.67621 0.74360 -0.01211 0.04965 -0.02469 379 HOH C O +4060 O O . HOH E . ? 0.97010 1.01146 1.10303 -0.05820 0.11426 -0.07962 380 HOH C O +4061 O O . HOH E . ? 0.69098 0.62985 0.72759 0.00072 0.05014 -0.00528 381 HOH C O +4062 O O . HOH E . ? 0.55841 0.61061 0.65582 0.02285 0.00819 0.00963 382 HOH C O +4063 O O . HOH E . ? 0.42845 0.47080 0.54591 0.01674 0.02619 -0.00592 383 HOH C O +4064 O O . HOH E . ? 0.42538 0.57828 0.56766 0.00573 -0.00732 -0.02687 384 HOH C O +4065 O O . HOH E . ? 0.83841 0.84789 0.91475 0.01351 0.02171 0.00821 385 HOH C O +4066 O O . HOH E . ? 0.59189 0.63604 0.76499 0.04739 0.03174 -0.03847 386 HOH C O +4067 O O . HOH E . ? 0.52505 0.65597 0.64567 -0.01354 -0.00775 -0.02548 387 HOH C O +4068 O O . HOH E . ? 0.67212 0.65698 0.64728 -0.02061 -0.05055 -0.01786 388 HOH C O +4069 O O . HOH E . ? 0.89730 0.72873 0.74165 -0.00390 -0.02004 -0.00027 389 HOH C O +4070 O O . HOH E . ? 0.72430 0.65407 0.72303 -0.04824 0.07952 -0.02774 390 HOH C O +4071 O O . HOH E . ? 0.79397 0.85579 0.86870 0.02296 0.01880 0.00979 391 HOH C O +4072 O O . HOH E . ? 0.62446 0.67369 0.74451 -0.00284 0.04257 -0.02252 392 HOH C O +4073 O O . HOH E . ? 0.69605 0.60998 0.65391 -0.03854 0.05263 -0.01599 393 HOH C O +4074 O O . HOH E . ? 0.64778 0.56799 0.56034 0.08760 -0.11073 -0.01269 394 HOH C O +4075 O O . HOH E . ? 0.91978 0.94623 0.95143 -0.05647 0.01087 -0.01590 395 HOH C O +4076 O O . HOH E . ? 0.89683 0.73295 0.73536 0.05961 -0.06922 0.00216 396 HOH C O +4077 O O . HOH E . ? 0.84147 0.80961 0.80114 0.10344 -0.11337 -0.01897 397 HOH C O +4078 O O . HOH E . ? 0.47757 0.54709 0.55385 0.05572 -0.01397 0.00182 398 HOH C O +4079 O O . HOH E . ? 0.62402 0.61152 0.66933 -0.01168 0.03484 0.00612 399 HOH C O +4080 O O . HOH E . ? 0.95800 0.80931 0.87312 -0.07269 0.07798 -0.02201 400 HOH C O +4081 O O . HOH E . ? 0.69214 0.73983 0.80302 0.02095 0.01554 0.00256 401 HOH C O +4082 O O . HOH E . ? 0.68006 0.57218 0.63237 -0.05702 0.06460 -0.01655 402 HOH C O +4083 O O . HOH E . ? 0.71274 0.60360 0.66941 -0.05738 0.07398 -0.02091 403 HOH C O +4084 O O . HOH E . ? 0.62663 0.57921 0.57995 0.03034 -0.05691 -0.00456 404 HOH C O +4085 O O . HOH E . ? 0.62534 0.60150 0.59792 -0.03356 -0.03292 -0.01536 405 HOH C O +4086 O O . HOH E . ? 0.75050 0.65634 0.65944 0.03510 -0.05660 -0.00091 406 HOH C O +4087 O O . HOH E . ? 0.53420 0.58598 0.66011 0.01786 0.02413 -0.00830 407 HOH C O +4088 O O . HOH E . ? 0.78886 0.79052 0.81466 0.00817 0.02191 0.01755 408 HOH C O +4089 O O . HOH E . ? 0.90195 0.87497 0.93153 -0.04231 0.07034 -0.03134 409 HOH C O +4090 O O . HOH E . ? 0.90370 0.87036 0.99450 0.03174 0.04422 -0.01979 410 HOH C O +4091 O O . HOH E . ? 0.82533 0.81913 0.83893 -0.00113 0.03124 0.01466 411 HOH C O +4092 O O . HOH E . ? 0.88821 0.96406 1.04531 -0.02848 0.07141 -0.05885 412 HOH C O +4093 O O . HOH E . ? 0.60510 0.65397 0.71011 0.02196 0.01183 0.00667 413 HOH C O +4094 O O . HOH E . ? 0.89357 0.83416 0.86213 -0.00395 0.01848 -0.00062 414 HOH C O +4095 O O . HOH E . ? 0.75019 0.77268 0.83756 0.01499 0.02047 0.00709 415 HOH C O +4096 O O . HOH E . ? 0.71382 0.85195 0.84224 -0.03021 0.02287 -0.02729 416 HOH C O +4097 O O . HOH E . ? 0.82085 0.55847 0.59488 -0.09109 0.05545 -0.02053 417 HOH C O +4098 O O . HOH E . ? 0.87095 0.83275 0.86337 -0.00393 0.02218 -0.00159 418 HOH C O +4099 O O . HOH E . ? 0.60841 0.60329 0.59150 0.06271 -0.09742 -0.01868 419 HOH C O +4100 O O . HOH E . ? 0.74342 0.80675 0.81815 -0.03204 0.03913 -0.00607 420 HOH C O +4101 O O . HOH E . ? 0.90902 0.84878 0.94976 -0.00262 0.05693 -0.00995 421 HOH C O +4102 O O . HOH E . ? 0.81127 0.79705 0.85105 -0.03047 0.05787 -0.02375 422 HOH C O +4103 O O . HOH E . ? 0.84445 0.76331 0.79169 -0.01122 0.02174 -0.00272 423 HOH C O +4104 O O . HOH E . ? 0.66423 0.66619 0.75011 -0.07196 0.12208 -0.07514 424 HOH C O +4105 O O . HOH E . ? 0.91095 0.81052 0.88108 -0.06255 0.09319 -0.03421 425 HOH C O +4106 O O . HOH E . ? 0.44859 0.58735 0.57765 0.00961 -0.01797 -0.02436 426 HOH C O +4107 O O . HOH E . ? 0.72719 0.63127 0.68129 -0.05067 0.06781 -0.02341 427 HOH C O +4108 O O . HOH E . ? 0.51185 0.67861 0.66326 -0.01015 0.00197 -0.03413 428 HOH C O +4109 O O . HOH E . ? 0.66844 0.62224 0.62270 -0.05077 -0.01939 -0.01530 429 HOH C O +4110 O O . HOH E . ? 0.83756 0.87976 0.93712 0.02333 0.01059 0.00937 430 HOH C O +4111 O O . HOH E . ? 0.96346 0.77216 0.83743 -0.08884 0.09984 -0.03361 431 HOH C O +4112 O O . HOH E . ? 0.86092 0.86016 0.86749 -0.05335 0.00334 -0.01396 432 HOH C O +4113 O O . HOH E . ? 0.94010 1.02948 1.02731 0.08954 -0.04176 -0.01743 433 HOH C O +4114 O O . HOH E . ? 0.91148 0.80119 0.87455 -0.07348 0.10796 -0.04325 434 HOH C O +4115 O O . HOH F . ? 0.56068 0.67367 0.66934 0.09182 0.03552 -0.04495 301 HOH A O +4116 O O . HOH F . ? 0.70546 0.72885 0.76098 0.03291 -0.00674 0.02136 302 HOH A O +4117 O O . HOH F . ? 0.69463 0.70491 0.73602 0.00759 0.01503 0.00142 303 HOH A O +4118 O O . HOH F . ? 0.47884 0.41693 0.42499 0.00000 0.00000 -0.03770 304 HOH A O +4119 O O . HOH F . ? 0.56417 0.65181 0.69870 0.01441 -0.02202 -0.02154 305 HOH A O +4120 O O . HOH F . ? 0.68415 0.59310 0.60830 -0.00081 0.01718 0.00131 306 HOH A O +4121 O O . HOH F . ? 0.71648 0.75128 0.75256 0.07814 0.01032 -0.00376 307 HOH A O +4122 O O . HOH F . ? 0.75893 0.86752 0.84979 -0.00434 0.10272 -0.05306 308 HOH A O +4123 O O . HOH F . ? 0.71672 0.72301 0.76510 0.04575 -0.08128 0.00360 309 HOH A O +4124 O O . HOH F . ? 0.40392 0.39367 0.41045 0.03080 -0.01449 0.02274 310 HOH A O +4125 O O . HOH F . ? 0.49671 0.42473 0.43008 -0.01353 0.05036 0.01274 311 HOH A O +4126 O O . HOH F . ? 0.46662 0.50662 0.53074 0.03393 -0.00105 0.01774 312 HOH A O +4127 O O . HOH F . ? 0.85167 0.79177 0.79598 0.08205 -0.01122 0.00920 313 HOH A O +4128 O O . HOH F . ? 0.68988 0.86451 0.85475 0.07857 0.03715 -0.05991 314 HOH A O +4129 O O . HOH F . ? 0.93318 0.91773 0.94040 0.01817 0.00651 0.00710 315 HOH A O +4130 O O . HOH F . ? 0.79391 0.67452 0.66560 0.01107 0.05271 0.01213 316 HOH A O +4131 O O . HOH F . ? 0.43696 0.51305 0.51304 0.03919 0.02971 -0.00496 317 HOH A O +4132 O O . HOH F . ? 0.36936 0.39367 0.41621 0.03347 -0.00605 0.01954 318 HOH A O +4133 O O . HOH F . ? 0.42693 0.46472 0.48685 0.00144 -0.02898 -0.01054 319 HOH A O +4134 O O . HOH F . ? 0.69168 0.62081 0.61159 -0.02989 -0.01010 -0.00495 320 HOH A O +4135 O O . HOH F . ? 0.62406 0.55731 0.58083 0.03482 -0.07516 0.02054 321 HOH A O +4136 O O . HOH F . ? 0.59127 0.44812 0.48711 0.04575 -0.07184 0.03313 322 HOH A O +4137 O O . HOH F . ? 0.47643 0.43662 0.44625 0.01510 -0.04855 0.01376 323 HOH A O +4138 O O . HOH F . ? 0.47988 0.43917 0.44024 0.05982 0.00979 0.01338 324 HOH A O +4139 O O . HOH F . ? 0.64747 0.62751 0.66581 0.02583 -0.00222 0.02451 325 HOH A O +4140 O O . HOH F . ? 0.39031 0.44524 0.44375 0.05315 0.03203 -0.00710 326 HOH A O +4141 O O . HOH F . ? 0.46432 0.53308 0.58061 0.02007 -0.00724 -0.00644 327 HOH A O +4142 O O . HOH F . ? 0.47828 0.50076 0.53983 0.03752 -0.05648 0.00564 328 HOH A O +4143 O O . HOH F . ? 0.68802 0.73593 0.77347 0.02838 -0.00425 0.01125 329 HOH A O +4144 O O . HOH F . ? 0.39112 0.40008 0.42627 0.03089 -0.00370 0.02325 330 HOH A O +4145 O O . HOH F . ? 0.53878 0.59968 0.60397 0.03453 0.02420 0.00397 331 HOH A O +4146 O O . HOH F . ? 0.63153 0.63396 0.66448 0.03263 -0.06518 0.00694 332 HOH A O +4147 O O . HOH F . ? 0.40506 0.38805 0.39772 0.03190 0.00461 0.02270 333 HOH A O +4148 O O . HOH F . ? 0.75145 0.74740 0.79555 0.04112 -0.02427 0.02186 334 HOH A O +4149 O O . HOH F . ? 0.64029 0.70574 0.73316 -0.01375 -0.01339 -0.02782 335 HOH A O +4150 O O . HOH F . ? 0.42671 0.43142 0.43400 0.05531 0.01461 0.01019 336 HOH A O +4151 O O . HOH F . ? 0.31946 0.32715 0.34779 0.02069 -0.02844 0.01077 337 HOH A O +4152 O O . HOH F . ? 0.57990 0.61087 0.60679 0.07736 0.06254 -0.03397 338 HOH A O +4153 O O . HOH F . ? 0.43204 0.36922 0.37230 0.01547 -0.02923 0.02043 339 HOH A O +4154 O O . HOH F . ? 0.47911 0.42442 0.43069 0.06154 -0.00908 0.01292 340 HOH A O +4155 O O . HOH F . ? 0.35673 0.35529 0.37283 0.02884 -0.01519 0.01968 341 HOH A O +4156 O O . HOH F . ? 0.39417 0.41474 0.43244 0.03528 -0.00111 0.02053 342 HOH A O +4157 O O . HOH F . ? 0.59187 0.45338 0.44108 -0.00055 0.00225 0.01299 343 HOH A O +4158 O O . HOH F . ? 0.76429 0.63720 0.63351 0.01391 0.01519 0.02605 344 HOH A O +4159 O O . HOH F . ? 0.46532 0.43550 0.44626 0.03031 -0.00420 0.02490 345 HOH A O +4160 O O . HOH F . ? 1.00406 0.74531 0.74643 -0.02325 0.02903 0.02986 346 HOH A O +4161 O O . HOH F . ? 0.74109 0.78477 0.78856 0.06466 0.00536 0.00366 347 HOH A O +4162 O O . HOH F . ? 0.66803 0.71642 0.71584 0.07526 0.02115 -0.01030 348 HOH A O +4163 O O . HOH F . ? 0.60989 0.58129 0.58744 0.06857 -0.00984 0.01123 349 HOH A O +4164 O O . HOH F . ? 0.58435 0.42601 0.44781 0.03422 -0.07728 0.03330 350 HOH A O +4165 O O . HOH F . ? 0.60077 0.58793 0.59284 -0.00725 0.05009 0.00685 351 HOH A O +4166 O O . HOH F . ? 0.97379 0.87308 0.84940 -0.07667 0.15642 -0.03931 352 HOH A O +4167 O O . HOH F . ? 0.59094 0.67281 0.67079 0.07155 0.02203 -0.01707 353 HOH A O +4168 O O . HOH F . ? 0.39331 0.41749 0.44163 0.01632 -0.03540 0.00182 354 HOH A O +4169 O O . HOH F . ? 0.52615 0.60520 0.64544 0.01226 -0.03053 -0.02018 355 HOH A O +4170 O O . HOH F . ? 0.66985 0.58031 0.59534 0.01626 0.00437 0.00608 356 HOH A O +4171 O O . HOH F . ? 0.83915 0.68007 0.68189 0.01674 -0.09772 0.02422 357 HOH A O +4172 O O . HOH F . ? 0.58798 0.54585 0.60944 0.06025 -0.05781 0.01973 358 HOH A O +4173 O O . HOH F . ? 0.54098 0.50378 0.52483 0.01363 0.01415 0.02329 359 HOH A O +4174 O O . HOH F . ? 0.58453 0.60464 0.63893 -0.04230 0.04471 -0.03570 360 HOH A O +4175 O O . HOH F . ? 0.67634 0.58004 0.57499 0.01885 -0.00131 0.01844 361 HOH A O +4176 O O . HOH F . ? 0.55257 0.56646 0.57291 0.06631 -0.00583 0.00927 362 HOH A O +4177 O O . HOH F . ? 0.75459 0.70050 0.69884 0.06775 0.02322 0.00645 363 HOH A O +4178 O O . HOH F . ? 0.54215 0.56743 0.59296 0.01843 -0.05706 -0.00373 364 HOH A O +4179 O O . HOH F . ? 0.45012 0.49656 0.50435 0.04884 0.00710 0.01037 365 HOH A O +4180 O O . HOH F . ? 0.53455 0.45857 0.46801 0.04109 -0.00606 0.01162 366 HOH A O +4181 O O . HOH F . ? 0.99972 0.98467 0.98954 0.08241 -0.01275 0.00625 367 HOH A O +4182 O O . HOH F . ? 0.61206 0.50548 0.51436 0.03875 -0.00731 0.01044 368 HOH A O +4183 O O . HOH F . ? 0.51260 0.43279 0.43081 0.01446 -0.01889 0.02144 369 HOH A O +4184 O O . HOH F . ? 0.57003 0.58230 0.62058 0.03638 -0.01706 0.02160 370 HOH A O +4185 O O . HOH F . ? 0.87033 0.78253 0.77597 -0.00026 -0.03386 0.01508 371 HOH A O +4186 O O . HOH F . ? 0.56481 0.47999 0.48742 0.00000 0.00000 -0.02186 372 HOH A O +4187 O O . HOH F . ? 0.73071 0.63935 0.63535 0.05069 0.01679 0.01593 373 HOH A O +4188 O O . HOH F . ? 0.78242 0.83316 0.87962 0.03851 -0.06053 -0.00598 374 HOH A O +4189 O O . HOH F . ? 0.71825 0.76049 0.76702 0.05809 0.00175 0.00821 375 HOH A O +4190 O O . HOH F . ? 0.89698 0.74976 0.74551 0.01171 0.00433 0.02917 376 HOH A O +4191 O O . HOH F . ? 0.50125 0.57612 0.61694 -0.00850 0.00646 -0.02729 377 HOH A O +4192 O O . HOH F . ? 0.64537 0.69375 0.72557 0.02785 0.00278 0.01299 378 HOH A O +4193 O O . HOH F . ? 0.42900 0.48499 0.48924 0.04897 0.01494 0.00476 379 HOH A O +4194 O O . HOH F . ? 0.65031 0.53615 0.51873 -0.02402 -0.02212 0.00555 380 HOH A O +4195 O O . HOH F . ? 0.51894 0.51881 0.54289 0.02468 -0.06755 0.00353 381 HOH A O +4196 O O . HOH F . ? 0.74048 0.56657 0.56461 -0.01508 0.04371 0.02157 382 HOH A O +4197 O O . HOH F . ? 0.39012 0.39529 0.43444 0.04093 -0.05316 0.01305 383 HOH A O +4198 O O . HOH F . ? 0.51541 0.56603 0.60534 0.02859 -0.04939 -0.00536 384 HOH A O +4199 O O . HOH F . ? 0.75962 0.64324 0.66301 0.03499 -0.09548 0.02359 385 HOH A O +4200 O O . HOH F . ? 0.55846 0.60713 0.58981 -0.00489 0.12228 -0.05203 386 HOH A O +4201 O O . HOH F . ? 0.53861 0.53375 0.54152 0.06109 -0.00725 0.01209 387 HOH A O +4202 O O . HOH F . ? 0.70009 0.59387 0.58729 0.02402 0.00110 0.02258 388 HOH A O +4203 O O . HOH F . ? 0.64996 0.77225 0.76161 0.05875 0.09463 -0.07169 389 HOH A O +4204 O O . HOH F . ? 0.85244 0.95191 0.94425 0.07065 0.08094 -0.06057 390 HOH A O +4205 O O . HOH F . ? 0.54701 0.55788 0.59189 0.03112 -0.00551 0.02278 391 HOH A O +4206 O O . HOH F . ? 0.71607 0.65906 0.65451 0.04720 0.03874 0.00664 392 HOH A O +4207 O O . HOH F . ? 0.44990 0.50971 0.54174 0.00643 -0.02380 -0.01411 393 HOH A O +4208 O O . HOH F . ? 0.78807 0.69585 0.70384 0.05803 -0.01957 0.01060 394 HOH A O +4209 O O . HOH F . ? 0.79487 0.66044 0.65024 0.01994 0.00414 0.02425 395 HOH A O +4210 O O . HOH F . ? 0.67025 0.72971 0.73247 0.06061 0.01027 0.00045 396 HOH A O +4211 O O . HOH F . ? 0.64137 0.72683 0.75801 -0.02492 -0.00421 -0.04198 397 HOH A O +4212 O O . HOH F . ? 0.69620 0.65907 0.68958 0.03987 -0.08640 0.01204 398 HOH A O +4213 O O . HOH F . ? 0.66324 0.60873 0.62592 0.01898 0.00455 0.00715 399 HOH A O +4214 O O . HOH F . ? 0.97007 1.02644 1.04092 0.02824 0.01396 0.01261 400 HOH A O +4215 O O . HOH F . ? 0.74746 0.54469 0.54842 -0.00987 0.02109 0.02966 401 HOH A O +4216 O O . HOH F . ? 0.72152 0.60803 0.59866 0.00865 -0.01247 0.02078 402 HOH A O +4217 O O . HOH F . ? 0.87868 0.76849 0.76067 0.01736 -0.00332 0.02120 403 HOH A O +4218 O O . HOH F . ? 0.62903 0.70801 0.75741 0.02387 -0.02506 -0.01320 404 HOH A O +4219 O O . HOH F . ? 0.60037 0.56156 0.57896 -0.05961 0.04877 -0.03386 405 HOH A O +4220 O O . HOH F . ? 0.70408 0.65579 0.66986 0.03549 -0.00677 0.00996 406 HOH A O +4221 O O . HOH F . ? 0.74780 0.69068 0.69989 0.05824 -0.02190 0.00966 407 HOH A O +4222 O O . HOH F . ? 0.68297 0.57515 0.56972 0.01921 -0.00649 0.02548 408 HOH A O +4223 O O . HOH F . ? 0.73821 0.69292 0.70493 0.04417 -0.01066 0.01091 409 HOH A O +4224 O O . HOH F . ? 0.70757 0.72754 0.75533 0.02992 -0.00036 0.02184 410 HOH A O +4225 O O . HOH F . ? 0.74242 0.77114 0.77937 0.05726 -0.00242 0.01101 411 HOH A O +4226 O O . HOH F . ? 0.90247 0.75231 0.73750 0.00688 -0.00608 0.02211 412 HOH A O +4227 O O . HOH F . ? 0.62900 0.53913 0.54634 0.04864 -0.00836 0.01229 413 HOH A O +4228 O O . HOH F . ? 0.61288 0.68807 0.73115 0.02284 -0.04500 -0.01693 414 HOH A O +4229 O O . HOH F . ? 0.66235 0.60576 0.59990 0.04277 0.04932 0.00218 415 HOH A O +4230 O O . HOH F . ? 0.62213 0.50284 0.50845 0.00000 0.00000 0.01196 416 HOH A O +4231 O O . HOH F . ? 0.72752 0.65588 0.66250 0.06218 -0.01304 0.01214 417 HOH A O +4232 O O . HOH F . ? 0.64785 0.59008 0.58490 -0.01106 -0.04458 0.00290 418 HOH A O +4233 O O . HOH F . ? 0.63396 0.67960 0.69510 0.03787 0.00467 0.01588 419 HOH A O +4234 O O . HOH F . ? 0.69870 0.76145 0.81011 0.02709 -0.00931 0.00063 420 HOH A O +4235 O O . HOH F . ? 0.45681 0.50365 0.53228 0.01104 -0.03337 -0.00846 421 HOH A O +4236 O O . HOH F . ? 0.71955 0.77496 0.80784 0.01694 -0.04905 -0.01268 422 HOH A O +4237 O O . HOH F . ? 0.78368 0.68470 0.69201 0.06680 -0.03437 0.00810 423 HOH A O +4238 O O . HOH F . ? 0.93994 0.83790 0.83048 0.00564 -0.02416 0.01999 424 HOH A O +4239 O O . HOH F . ? 0.58929 0.46519 0.47474 -0.00765 0.02055 0.00001 425 HOH A O +4240 O O . HOH F . ? 0.83006 0.69711 0.74544 0.05724 -0.08665 0.02956 426 HOH A O +4241 O O . HOH F . ? 0.79340 0.85908 0.86519 0.04610 0.01126 0.00556 427 HOH A O +4242 O O . HOH F . ? 0.56579 0.45534 0.46603 0.00766 0.01155 0.00468 428 HOH A O +4243 O O . HOH F . ? 0.75719 0.67002 0.68660 0.01470 0.00405 0.00542 429 HOH A O +4244 O O . HOH F . ? 0.70008 0.54435 0.52831 -0.01421 0.00489 0.00864 430 HOH A O +4245 O O . HOH F . ? 0.93067 0.82061 0.81087 0.01756 0.05939 0.00710 431 HOH A O +4246 O O . HOH F . ? 0.85303 0.71978 0.70865 0.01603 0.00055 0.02083 432 HOH A O +4247 O O . HOH F . ? 0.87026 0.92163 0.93299 0.04248 0.00599 0.01260 433 HOH A O +4248 O O . HOH F . ? 0.88172 0.72783 0.71443 0.01323 -0.00020 0.02475 434 HOH A O +4249 O O . HOH F . ? 0.69750 0.63415 0.64317 0.05301 -0.01308 0.01159 435 HOH A O +4250 O O . HOH F . ? 0.65515 0.54059 0.55479 0.00283 0.01349 0.00254 436 HOH A O +4251 O O . HOH F . ? 0.57750 0.44811 0.45649 0.02396 0.00137 0.00835 437 HOH A O +4252 O O . HOH F . ? 0.86492 1.00278 1.05141 -0.01488 -0.01043 -0.06038 438 HOH A O +4253 O O . HOH F . ? 0.70822 0.51127 0.55009 0.04573 -0.08219 0.03682 439 HOH A O +4254 O O . HOH F . ? 0.83075 0.63739 0.66368 0.03946 -0.09211 0.03523 440 HOH A O +4255 O O . HOH F . ? 0.81188 0.73947 0.73142 0.02921 0.06079 0.00084 441 HOH A O +4256 O O . HOH F . ? 0.69887 0.72990 0.73480 0.07567 -0.01055 0.00333 442 HOH A O +4257 O O . HOH F . ? 0.89370 0.76097 0.74998 0.01594 -0.00141 0.02288 443 HOH A O +4258 O O . HOH F . ? 0.99046 0.79033 0.83865 0.05809 -0.09872 0.03485 444 HOH A O +4259 O O . HOH F . ? 0.99377 0.82512 0.81030 0.01770 0.01025 0.02325 445 HOH A O +4260 O O . HOH F . ? 0.62507 0.48604 0.49223 0.02840 0.00027 0.00953 446 HOH A O +4261 O O . HOH F . ? 0.81230 0.81885 0.85924 -0.04324 0.05499 -0.03517 447 HOH A O +4262 O O . HOH F . ? 0.88103 0.68405 0.72141 0.04988 -0.09901 0.03500 448 HOH A O +4263 O O . HOH G . ? 0.66360 0.69311 0.70756 0.00207 -0.09314 -0.02479 101 HOH B O +4264 O O . HOH G . ? 0.98348 0.85058 0.84264 0.00718 -0.03442 0.02578 102 HOH B O +4265 O O . HOH G . ? 0.50611 0.55609 0.57204 -0.00911 -0.06181 -0.02846 103 HOH B O +4266 O O . HOH G . ? 0.52933 0.59850 0.63589 0.02353 -0.07611 -0.02384 104 HOH B O +4267 O O . HOH G . ? 0.60124 0.52945 0.52547 -0.00192 -0.04614 0.01065 105 HOH B O +4268 O O . HOH G . ? 0.54677 0.50773 0.50701 -0.00867 -0.03933 0.00113 106 HOH B O +4269 O O . HOH G . ? 0.71828 0.52013 0.52316 0.01193 -0.03721 0.03663 107 HOH B O +4270 O O . HOH G . ? 0.57570 0.41437 0.41950 0.01750 -0.04566 0.03403 108 HOH B O +4271 O O . HOH G . ? 0.64531 0.63200 0.62928 -0.03635 -0.02407 -0.02017 109 HOH B O +4272 O O . HOH G . ? 0.43708 0.40662 0.40689 -0.01582 -0.02205 -0.00368 110 HOH B O +4273 O O . HOH G . ? 0.56279 0.50405 0.50548 0.00748 -0.03726 0.01465 111 HOH B O +4274 O O . HOH G . ? 0.96905 0.73075 0.71854 -0.00128 -0.02516 0.03526 112 HOH B O +4275 O O . HOH G . ? 0.70919 0.61327 0.60702 -0.00163 -0.06677 0.01208 113 HOH B O +4276 O O . HOH G . ? 0.66410 0.64403 0.64355 -0.01917 -0.03810 -0.00931 114 HOH B O +4277 O O . HOH G . ? 0.71632 0.52083 0.52131 0.01523 -0.08501 0.03151 115 HOH B O +4278 O O . HOH G . ? 0.80738 0.81862 0.84634 0.03404 -0.13780 -0.02191 116 HOH B O +4279 O O . HOH G . ? 0.56613 0.63410 0.64684 -0.02544 -0.05598 -0.04273 117 HOH B O +4280 O O . HOH G . ? 0.68721 0.60753 0.60494 0.00835 -0.02914 0.01874 118 HOH B O +4281 O O . HOH G . ? 0.85360 0.77014 0.76410 -0.00471 -0.08302 0.00455 119 HOH B O +4282 O O . HOH G . ? 0.94366 0.94200 0.94167 -0.02601 -0.04677 -0.01944 120 HOH B O +4283 O O . HOH G . ? 0.51184 0.53816 0.55033 -0.00496 -0.07052 -0.02063 121 HOH B O +4284 O O . HOH G . ? 0.54354 0.56028 0.56461 -0.01870 -0.06414 -0.02382 122 HOH B O +4285 O O . HOH G . ? 0.95567 0.78531 0.76720 -0.00200 -0.01983 0.02406 123 HOH B O +4286 O O . HOH G . ? 0.84971 0.73168 0.72014 -0.00393 -0.04200 0.01746 124 HOH B O +4287 O O . HOH G . ? 0.62948 0.53568 0.52699 -0.00594 -0.05233 0.01161 125 HOH B O +4288 O O . HOH H . ? 0.74358 0.66296 0.64867 0.04507 -0.10883 -0.01619 101 HOH D O +4289 O O . HOH H . ? 0.98614 0.95773 0.93119 0.01905 -0.11592 -0.02972 102 HOH D O +4290 O O . HOH H . ? 0.57758 0.67645 0.66126 0.08578 -0.09256 -0.03496 103 HOH D O +4291 O O . HOH H . ? 0.44086 0.61350 0.58587 0.00077 -0.04523 -0.04752 104 HOH D O +4292 O O . HOH H . ? 0.54664 0.51449 0.50562 0.04813 -0.08715 -0.01334 105 HOH D O +4293 O O . HOH H . ? 0.46140 0.62061 0.59402 0.05066 -0.08541 -0.04984 106 HOH D O +4294 O O . HOH H . ? 0.54648 0.44622 0.45673 -0.02902 -0.01952 -0.00677 107 HOH D O +4295 O O . HOH H . ? 0.46432 0.49788 0.48712 0.05904 -0.08376 -0.01957 108 HOH D O +4296 O O . HOH H . ? 0.48337 0.47439 0.47165 0.03263 -0.06047 -0.00869 109 HOH D O +4297 O O . HOH H . ? 0.49726 0.56341 0.54898 0.07089 -0.09203 -0.02785 110 HOH D O +4298 O O . HOH H . ? 0.84619 0.73797 0.72243 0.00086 -0.09108 -0.01646 111 HOH D O +4299 O O . HOH H . ? 0.59183 0.77912 0.74940 0.06737 -0.09724 -0.06155 112 HOH D O +4300 O O . HOH H . ? 0.78344 0.95941 0.94229 0.00936 -0.01563 -0.03695 113 HOH D O +4301 O O . HOH H . ? 1.08597 0.88794 0.88309 -0.02008 -0.06359 -0.00890 114 HOH D O +4302 O O . HOH H . ? 0.72310 0.67686 0.65480 0.05776 -0.13268 -0.02679 115 HOH D O +4303 O O . HOH H . ? 0.63423 0.72444 0.70451 0.07988 -0.10780 -0.03876 116 HOH D O +4304 O O . HOH H . ? 0.73462 0.77882 0.75416 0.05574 -0.11908 -0.03602 117 HOH D O +4305 O O . HOH H . ? 0.44014 0.56307 0.53733 0.05316 -0.09774 -0.04463 118 HOH D O +4306 O O . HOH H . ? 0.65880 0.58784 0.57596 0.05383 -0.10517 -0.01469 119 HOH D O +4307 O O . HOH H . ? 0.53773 0.64233 0.61751 0.07131 -0.11332 -0.04472 120 HOH D O +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.seq_id +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.ndb_seq_num +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.auth_seq_num +_pdbx_poly_seq_scheme.pdb_mon_id +_pdbx_poly_seq_scheme.auth_mon_id +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.pdb_ins_code +_pdbx_poly_seq_scheme.hetero +A 1 1 MET 1 1 ? ? ? C . n +A 1 2 ALA 2 2 ? ? ? C . n +A 1 3 GLU 3 3 ? ? ? C . n +A 1 4 THR 4 4 ? ? ? C . n +A 1 5 ALA 5 5 ? ? ? C . n +A 1 6 VAL 6 6 ? ? ? C . n +A 1 7 ILE 7 7 ? ? ? C . n +A 1 8 ASN 8 8 ? ? ? C . n +A 1 9 HIS 9 9 ? ? ? C . n +A 1 10 LYS 10 10 ? ? ? C . n +A 1 11 LYS 11 11 ? ? ? C . n +A 1 12 ARG 12 12 ? ? ? C . n +A 1 13 LYS 13 13 ? ? ? C . n +A 1 14 ASN 14 14 ? ? ? C . n +A 1 15 SER 15 15 15 SER SER C . n +A 1 16 PRO 16 16 16 PRO PRO C . n +A 1 17 ARG 17 17 17 ARG ARG C . n +A 1 18 ILE 18 18 18 ILE ILE C . n +A 1 19 VAL 19 19 19 VAL VAL C . n +A 1 20 GLN 20 20 20 GLN GLN C . n +A 1 21 SER 21 21 21 SER SER C . n +A 1 22 ASN 22 22 22 ASN ASN C . n +A 1 23 ASP 23 23 23 ASP ASP C . n +A 1 24 LEU 24 24 24 LEU LEU C . n +A 1 25 THR 25 25 25 THR THR C . n +A 1 26 GLU 26 26 26 GLU GLU C . n +A 1 27 ALA 27 27 27 ALA ALA C . n +A 1 28 ALA 28 28 28 ALA ALA C . n +A 1 29 TYR 29 29 29 TYR TYR C . n +A 1 30 SER 30 30 30 SER SER C . n +A 1 31 LEU 31 31 31 LEU LEU C . n +A 1 32 SER 32 32 32 SER SER C . n +A 1 33 ARG 33 33 33 ARG ARG C . n +A 1 34 ASP 34 34 34 ASP ASP C . n +A 1 35 GLN 35 35 35 GLN GLN C . n +A 1 36 LYS 36 36 36 LYS LYS C . n +A 1 37 ARG 37 37 37 ARG ARG C . n +A 1 38 MET 38 38 38 MET MET C . n +A 1 39 LEU 39 39 39 LEU LEU C . n +A 1 40 TYR 40 40 40 TYR TYR C . n +A 1 41 LEU 41 41 41 LEU LEU C . n +A 1 42 PHE 42 42 42 PHE PHE C . n +A 1 43 VAL 43 43 43 VAL VAL C . n +A 1 44 ASP 44 44 44 ASP ASP C . n +A 1 45 GLN 45 45 45 GLN GLN C . n +A 1 46 ILE 46 46 46 ILE ILE C . n +A 1 47 ARG 47 47 47 ARG ARG C . n +A 1 48 LYS 48 48 48 LYS LYS C . n +A 1 49 SER 49 49 49 SER SER C . n +A 1 50 ASP 50 50 ? ? ? C . n +A 1 51 GLY 51 51 ? ? ? C . n +A 1 52 THR 52 52 ? ? ? C . n +A 1 53 LEU 53 53 ? ? ? C . n +A 1 54 GLN 54 54 ? ? ? C . n +A 1 55 GLU 55 55 ? ? ? C . n +A 1 56 HIS 56 56 56 HIS HIS C . n +A 1 57 ASP 57 57 57 ASP ASP C . n +A 1 58 GLY 58 58 58 GLY GLY C . n +A 1 59 ILE 59 59 59 ILE ILE C . n +A 1 60 CYS 60 60 60 CYS CYS C . n +A 1 61 GLU 61 61 61 GLU GLU C . n +A 1 62 ILE 62 62 62 ILE ILE C . n +A 1 63 HIS 63 63 63 HIS HIS C . n +A 1 64 VAL 64 64 64 VAL VAL C . n +A 1 65 ALA 65 65 65 ALA ALA C . n +A 1 66 LYS 66 66 66 LYS LYS C . n +A 1 67 TYR 67 67 67 TYR TYR C . n +A 1 68 ALA 68 68 68 ALA ALA C . n +A 1 69 GLU 69 69 69 GLU GLU C . n +A 1 70 ILE 70 70 70 ILE ILE C . n +A 1 71 PHE 71 71 71 PHE PHE C . n +A 1 72 GLY 72 72 72 GLY GLY C . n +A 1 73 LEU 73 73 73 LEU LEU C . n +A 1 74 THR 74 74 74 THR THR C . n +A 1 75 SER 75 75 75 SER SER C . n +A 1 76 ALA 76 76 76 ALA ALA C . n +A 1 77 GLU 77 77 77 GLU GLU C . n +A 1 78 ALA 78 78 78 ALA ALA C . n +A 1 79 SER 79 79 79 SER SER C . n +A 1 80 LYS 80 80 80 LYS LYS C . n +A 1 81 ASP 81 81 81 ASP ASP C . n +A 1 82 ILE 82 82 82 ILE ILE C . n +A 1 83 ARG 83 83 83 ARG ARG C . n +A 1 84 GLN 84 84 84 GLN GLN C . n +A 1 85 ALA 85 85 85 ALA ALA C . n +A 1 86 LEU 86 86 86 LEU LEU C . n +A 1 87 LYS 87 87 87 LYS LYS C . n +A 1 88 SER 88 88 88 SER SER C . n +A 1 89 PHE 89 89 89 PHE PHE C . n +A 1 90 ALA 90 90 90 ALA ALA C . n +A 1 91 GLY 91 91 91 GLY GLY C . n +A 1 92 LYS 92 92 92 LYS LYS C . n +A 1 93 GLU 93 93 93 GLU GLU C . n +A 1 94 VAL 94 94 94 VAL VAL C . n +A 1 95 VAL 95 95 95 VAL VAL C . n +A 1 96 PHE 96 96 96 PHE PHE C . n +A 1 97 TYR 97 97 97 TYR TYR C . n +A 1 98 ARG 98 98 ? ? ? C . n +A 1 99 PRO 99 99 ? ? ? C . n +A 1 100 GLU 100 100 ? ? ? C . n +A 1 101 GLU 101 101 ? ? ? C . n +A 1 102 ASP 102 102 ? ? ? C . n +A 1 103 ALA 103 103 ? ? ? C . n +A 1 104 GLY 104 104 ? ? ? C . n +A 1 105 ASP 105 105 ? ? ? C . n +A 1 106 GLU 106 106 ? ? ? C . n +A 1 107 LYS 107 107 ? ? ? C . n +A 1 108 GLY 108 108 ? ? ? C . n +A 1 109 TYR 109 109 109 TYR TYR C . n +A 1 110 GLU 110 110 110 GLU GLU C . n +A 1 111 SER 111 111 111 SER SER C . n +A 1 112 PHE 112 112 112 PHE PHE C . n +A 1 113 PRO 113 113 113 PRO PRO C . n +A 1 114 TRP 114 114 114 TRP TRP C . n +A 1 115 PHE 115 115 115 PHE PHE C . n +A 1 116 ILE 116 116 116 ILE ILE C . n +A 1 117 LYS 117 117 117 LYS LYS C . n +A 1 118 PRO 118 118 118 PRO PRO C . n +A 1 119 ALA 119 119 119 ALA ALA C . n +A 1 120 HIS 120 120 120 HIS HIS C . n +A 1 121 SER 121 121 121 SER SER C . n +A 1 122 PRO 122 122 122 PRO PRO C . n +A 1 123 SER 123 123 123 SER SER C . n +A 1 124 ARG 124 124 124 ARG ARG C . n +A 1 125 GLY 125 125 125 GLY GLY C . n +A 1 126 LEU 126 126 126 LEU LEU C . n +A 1 127 TYR 127 127 127 TYR TYR C . n +A 1 128 SER 128 128 128 SER SER C . n +A 1 129 VAL 129 129 129 VAL VAL C . n +A 1 130 HIS 130 130 130 HIS HIS C . n +A 1 131 ILE 131 131 131 ILE ILE C . n +A 1 132 ASN 132 132 132 ASN ASN C . n +A 1 133 PRO 133 133 133 PRO PRO C . n +A 1 134 TYR 134 134 134 TYR TYR C . n +A 1 135 LEU 135 135 135 LEU LEU C . n +A 1 136 ILE 136 136 136 ILE ILE C . n +A 1 137 PRO 137 137 137 PRO PRO C . n +A 1 138 PHE 138 138 138 PHE PHE C . n +A 1 139 PHE 139 139 139 PHE PHE C . n +A 1 140 ILE 140 140 140 ILE ILE C . n +A 1 141 GLY 141 141 141 GLY GLY C . n +A 1 142 LEU 142 142 142 LEU LEU C . n +A 1 143 GLN 143 143 143 GLN GLN C . n +A 1 144 ASN 144 144 144 ASN ASN C . n +A 1 145 ARG 145 145 145 ARG ARG C . n +A 1 146 PHE 146 146 146 PHE PHE C . n +A 1 147 THR 147 147 147 THR THR C . n +A 1 148 GLN 148 148 148 GLN GLN C . n +A 1 149 PHE 149 149 149 PHE PHE C . n +A 1 150 ARG 150 150 150 ARG ARG C . n +A 1 151 LEU 151 151 151 LEU LEU C . n +A 1 152 SER 152 152 152 SER SER C . n +A 1 153 GLU 153 153 153 GLU GLU C . n +A 1 154 THR 154 154 154 THR THR C . n +A 1 155 LYS 155 155 155 LYS LYS C . n +A 1 156 GLU 156 156 156 GLU GLU C . n +A 1 157 ILE 157 157 157 ILE ILE C . n +A 1 158 THR 158 158 158 THR THR C . n +A 1 159 ASN 159 159 159 ASN ASN C . n +A 1 160 PRO 160 160 160 PRO PRO C . n +A 1 161 TYR 161 161 161 TYR TYR C . n +A 1 162 ALA 162 162 162 ALA ALA C . n +A 1 163 MET 163 163 163 MET MET C . n +A 1 164 ARG 164 164 164 ARG ARG C . n +A 1 165 LEU 165 165 165 LEU LEU C . n +A 1 166 TYR 166 166 166 TYR TYR C . n +A 1 167 GLU 167 167 167 GLU GLU C . n +A 1 168 SER 168 168 168 SER SER C . n +A 1 169 LEU 169 169 169 LEU LEU C . n +A 1 170 CYS 170 170 170 CYS CYS C . n +A 1 171 GLN 171 171 171 GLN GLN C . n +A 1 172 TYR 172 172 172 TYR TYR C . n +A 1 173 ARG 173 173 173 ARG ARG C . n +A 1 174 LYS 174 174 174 LYS LYS C . n +A 1 175 PRO 175 175 175 PRO PRO C . n +A 1 176 ASP 176 176 176 ASP ASP C . n +A 1 177 GLY 177 177 177 GLY GLY C . n +A 1 178 SER 178 178 178 SER SER C . n +A 1 179 GLY 179 179 179 GLY GLY C . n +A 1 180 ILE 180 180 180 ILE ILE C . n +A 1 181 VAL 181 181 181 VAL VAL C . n +A 1 182 SER 182 182 182 SER SER C . n +A 1 183 LEU 183 183 183 LEU LEU C . n +A 1 184 LYS 184 184 184 LYS LYS C . n +A 1 185 ILE 185 185 185 ILE ILE C . n +A 1 186 ASP 186 186 186 ASP ASP C . n +A 1 187 TRP 187 187 187 TRP TRP C . n +A 1 188 ILE 188 188 188 ILE ILE C . n +A 1 189 ILE 189 189 189 ILE ILE C . n +A 1 190 GLU 190 190 190 GLU GLU C . n +A 1 191 ARG 191 191 191 ARG ARG C . n +A 1 192 TYR 192 192 192 TYR TYR C . n +A 1 193 GLN 193 193 193 GLN GLN C . n +A 1 194 LEU 194 194 194 LEU LEU C . n +A 1 195 PRO 195 195 195 PRO PRO C . n +A 1 196 GLN 196 196 196 GLN GLN C . n +A 1 197 SER 197 197 197 SER SER C . n +A 1 198 TYR 198 198 198 TYR TYR C . n +A 1 199 GLN 199 199 199 GLN GLN C . n +A 1 200 ARG 200 200 200 ARG ARG C . n +A 1 201 MET 201 201 201 MET MET C . n +A 1 202 PRO 202 202 202 PRO PRO C . n +A 1 203 ASP 203 203 203 ASP ASP C . n +A 1 204 PHE 204 204 204 PHE PHE C . n +A 1 205 ARG 205 205 205 ARG ARG C . n +A 1 206 ARG 206 206 206 ARG ARG C . n +A 1 207 ARG 207 207 207 ARG ARG C . n +A 1 208 PHE 208 208 208 PHE PHE C . n +A 1 209 LEU 209 209 209 LEU LEU C . n +A 1 210 GLN 210 210 210 GLN GLN C . n +A 1 211 VAL 211 211 211 VAL VAL C . n +A 1 212 CYS 212 212 212 CYS CYS C . n +A 1 213 VAL 213 213 213 VAL VAL C . n +A 1 214 ASN 214 214 214 ASN ASN C . n +A 1 215 GLU 215 215 215 GLU GLU C . n +A 1 216 ILE 216 216 216 ILE ILE C . n +A 1 217 ASN 217 217 217 ASN ASN C . n +A 1 218 SER 218 218 218 SER SER C . n +A 1 219 ARG 219 219 219 ARG ARG C . n +A 1 220 THR 220 220 220 THR THR C . n +A 1 221 PRO 221 221 221 PRO PRO C . n +A 1 222 MET 222 222 222 MET MET C . n +A 1 223 ARG 223 223 223 ARG ARG C . n +A 1 224 LEU 224 224 224 LEU LEU C . n +A 1 225 SER 225 225 225 SER SER C . n +A 1 226 TYR 226 226 226 TYR TYR C . n +A 1 227 ILE 227 227 227 ILE ILE C . n +A 1 228 GLU 228 228 228 GLU GLU C . n +A 1 229 LYS 229 229 229 LYS LYS C . n +A 1 230 LYS 230 230 230 LYS LYS C . n +A 1 231 LYS 231 231 231 LYS LYS C . n +A 1 232 GLY 232 232 232 GLY GLY C . n +A 1 233 ARG 233 233 233 ARG ARG C . n +A 1 234 GLN 234 234 234 GLN GLN C . n +A 1 235 THR 235 235 235 THR THR C . n +A 1 236 THR 236 236 236 THR THR C . n +A 1 237 HIS 237 237 237 HIS HIS C . n +A 1 238 ILE 238 238 238 ILE ILE C . n +A 1 239 VAL 239 239 239 VAL VAL C . n +A 1 240 PHE 240 240 240 PHE PHE C . n +A 1 241 SER 241 241 241 SER SER C . n +A 1 242 PHE 242 242 242 PHE PHE C . n +A 1 243 ARG 243 243 243 ARG ARG C . n +A 1 244 ASP 244 244 244 ASP ASP C . n +A 1 245 ILE 245 245 245 ILE ILE C . n +A 1 246 THR 246 246 246 THR THR C . n +A 1 247 SER 247 247 247 SER SER C . n +A 1 248 MET 248 248 ? ? ? C . n +A 1 249 THR 249 249 ? ? ? C . n +A 1 250 THR 250 250 ? ? ? C . n +A 1 251 GLY 251 251 ? ? ? C . n +B 1 1 MET 1 1 ? ? ? A . n +B 1 2 ALA 2 2 ? ? ? A . n +B 1 3 GLU 3 3 ? ? ? A . n +B 1 4 THR 4 4 ? ? ? A . n +B 1 5 ALA 5 5 ? ? ? A . n +B 1 6 VAL 6 6 ? ? ? A . n +B 1 7 ILE 7 7 ? ? ? A . n +B 1 8 ASN 8 8 ? ? ? A . n +B 1 9 HIS 9 9 ? ? ? A . n +B 1 10 LYS 10 10 ? ? ? A . n +B 1 11 LYS 11 11 ? ? ? A . n +B 1 12 ARG 12 12 ? ? ? A . n +B 1 13 LYS 13 13 ? ? ? A . n +B 1 14 ASN 14 14 14 ASN ASN A . n +B 1 15 SER 15 15 15 SER SER A . n +B 1 16 PRO 16 16 16 PRO PRO A . n +B 1 17 ARG 17 17 17 ARG ARG A . n +B 1 18 ILE 18 18 18 ILE ILE A . n +B 1 19 VAL 19 19 19 VAL VAL A . n +B 1 20 GLN 20 20 20 GLN GLN A . n +B 1 21 SER 21 21 21 SER SER A . n +B 1 22 ASN 22 22 22 ASN ASN A . n +B 1 23 ASP 23 23 23 ASP ASP A . n +B 1 24 LEU 24 24 24 LEU LEU A . n +B 1 25 THR 25 25 25 THR THR A . n +B 1 26 GLU 26 26 26 GLU GLU A . n +B 1 27 ALA 27 27 27 ALA ALA A . n +B 1 28 ALA 28 28 28 ALA ALA A . n +B 1 29 TYR 29 29 29 TYR TYR A . n +B 1 30 SER 30 30 30 SER SER A . n +B 1 31 LEU 31 31 31 LEU LEU A . n +B 1 32 SER 32 32 32 SER SER A . n +B 1 33 ARG 33 33 33 ARG ARG A . n +B 1 34 ASP 34 34 34 ASP ASP A . n +B 1 35 GLN 35 35 35 GLN GLN A . n +B 1 36 LYS 36 36 36 LYS LYS A . n +B 1 37 ARG 37 37 37 ARG ARG A . n +B 1 38 MET 38 38 38 MET MET A . n +B 1 39 LEU 39 39 39 LEU LEU A . n +B 1 40 TYR 40 40 40 TYR TYR A . n +B 1 41 LEU 41 41 41 LEU LEU A . n +B 1 42 PHE 42 42 42 PHE PHE A . n +B 1 43 VAL 43 43 43 VAL VAL A . n +B 1 44 ASP 44 44 44 ASP ASP A . n +B 1 45 GLN 45 45 45 GLN GLN A . n +B 1 46 ILE 46 46 46 ILE ILE A . n +B 1 47 ARG 47 47 47 ARG ARG A . n +B 1 48 LYS 48 48 48 LYS LYS A . n +B 1 49 SER 49 49 49 SER SER A . n +B 1 50 ASP 50 50 50 ASP ASP A . n +B 1 51 GLY 51 51 ? ? ? A . n +B 1 52 THR 52 52 ? ? ? A . n +B 1 53 LEU 53 53 ? ? ? A . n +B 1 54 GLN 54 54 ? ? ? A . n +B 1 55 GLU 55 55 ? ? ? A . n +B 1 56 HIS 56 56 ? ? ? A . n +B 1 57 ASP 57 57 57 ASP ASP A . n +B 1 58 GLY 58 58 58 GLY GLY A . n +B 1 59 ILE 59 59 59 ILE ILE A . n +B 1 60 CYS 60 60 60 CYS CYS A . n +B 1 61 GLU 61 61 61 GLU GLU A . n +B 1 62 ILE 62 62 62 ILE ILE A . n +B 1 63 HIS 63 63 63 HIS HIS A . n +B 1 64 VAL 64 64 64 VAL VAL A . n +B 1 65 ALA 65 65 65 ALA ALA A . n +B 1 66 LYS 66 66 66 LYS LYS A . n +B 1 67 TYR 67 67 67 TYR TYR A . n +B 1 68 ALA 68 68 68 ALA ALA A . n +B 1 69 GLU 69 69 69 GLU GLU A . n +B 1 70 ILE 70 70 70 ILE ILE A . n +B 1 71 PHE 71 71 71 PHE PHE A . n +B 1 72 GLY 72 72 72 GLY GLY A . n +B 1 73 LEU 73 73 73 LEU LEU A . n +B 1 74 THR 74 74 74 THR THR A . n +B 1 75 SER 75 75 75 SER SER A . n +B 1 76 ALA 76 76 76 ALA ALA A . n +B 1 77 GLU 77 77 77 GLU GLU A . n +B 1 78 ALA 78 78 78 ALA ALA A . n +B 1 79 SER 79 79 79 SER SER A . n +B 1 80 LYS 80 80 80 LYS LYS A . n +B 1 81 ASP 81 81 81 ASP ASP A . n +B 1 82 ILE 82 82 82 ILE ILE A . n +B 1 83 ARG 83 83 83 ARG ARG A . n +B 1 84 GLN 84 84 84 GLN GLN A . n +B 1 85 ALA 85 85 85 ALA ALA A . n +B 1 86 LEU 86 86 86 LEU LEU A . n +B 1 87 LYS 87 87 87 LYS LYS A . n +B 1 88 SER 88 88 88 SER SER A . n +B 1 89 PHE 89 89 89 PHE PHE A . n +B 1 90 ALA 90 90 90 ALA ALA A . n +B 1 91 GLY 91 91 91 GLY GLY A . n +B 1 92 LYS 92 92 92 LYS LYS A . n +B 1 93 GLU 93 93 93 GLU GLU A . n +B 1 94 VAL 94 94 94 VAL VAL A . n +B 1 95 VAL 95 95 95 VAL VAL A . n +B 1 96 PHE 96 96 96 PHE PHE A . n +B 1 97 TYR 97 97 97 TYR TYR A . n +B 1 98 ARG 98 98 ? ? ? A . n +B 1 99 PRO 99 99 ? ? ? A . n +B 1 100 GLU 100 100 ? ? ? A . n +B 1 101 GLU 101 101 ? ? ? A . n +B 1 102 ASP 102 102 ? ? ? A . n +B 1 103 ALA 103 103 ? ? ? A . n +B 1 104 GLY 104 104 ? ? ? A . n +B 1 105 ASP 105 105 ? ? ? A . n +B 1 106 GLU 106 106 ? ? ? A . n +B 1 107 LYS 107 107 ? ? ? A . n +B 1 108 GLY 108 108 ? ? ? A . n +B 1 109 TYR 109 109 109 TYR TYR A . n +B 1 110 GLU 110 110 110 GLU GLU A . n +B 1 111 SER 111 111 111 SER SER A . n +B 1 112 PHE 112 112 112 PHE PHE A . n +B 1 113 PRO 113 113 113 PRO PRO A . n +B 1 114 TRP 114 114 114 TRP TRP A . n +B 1 115 PHE 115 115 115 PHE PHE A . n +B 1 116 ILE 116 116 116 ILE ILE A . n +B 1 117 LYS 117 117 117 LYS LYS A . n +B 1 118 PRO 118 118 118 PRO PRO A . n +B 1 119 ALA 119 119 119 ALA ALA A . n +B 1 120 HIS 120 120 120 HIS HIS A . n +B 1 121 SER 121 121 121 SER SER A . n +B 1 122 PRO 122 122 122 PRO PRO A . n +B 1 123 SER 123 123 123 SER SER A . n +B 1 124 ARG 124 124 124 ARG ARG A . n +B 1 125 GLY 125 125 125 GLY GLY A . n +B 1 126 LEU 126 126 126 LEU LEU A . n +B 1 127 TYR 127 127 127 TYR TYR A . n +B 1 128 SER 128 128 128 SER SER A . n +B 1 129 VAL 129 129 129 VAL VAL A . n +B 1 130 HIS 130 130 130 HIS HIS A . n +B 1 131 ILE 131 131 131 ILE ILE A . n +B 1 132 ASN 132 132 132 ASN ASN A . n +B 1 133 PRO 133 133 133 PRO PRO A . n +B 1 134 TYR 134 134 134 TYR TYR A . n +B 1 135 LEU 135 135 135 LEU LEU A . n +B 1 136 ILE 136 136 136 ILE ILE A . n +B 1 137 PRO 137 137 137 PRO PRO A . n +B 1 138 PHE 138 138 138 PHE PHE A . n +B 1 139 PHE 139 139 139 PHE PHE A . n +B 1 140 ILE 140 140 140 ILE ILE A . n +B 1 141 GLY 141 141 141 GLY GLY A . n +B 1 142 LEU 142 142 142 LEU LEU A . n +B 1 143 GLN 143 143 143 GLN GLN A . n +B 1 144 ASN 144 144 144 ASN ASN A . n +B 1 145 ARG 145 145 145 ARG ARG A . n +B 1 146 PHE 146 146 146 PHE PHE A . n +B 1 147 THR 147 147 147 THR THR A . n +B 1 148 GLN 148 148 148 GLN GLN A . n +B 1 149 PHE 149 149 149 PHE PHE A . n +B 1 150 ARG 150 150 150 ARG ARG A . n +B 1 151 LEU 151 151 151 LEU LEU A . n +B 1 152 SER 152 152 152 SER SER A . n +B 1 153 GLU 153 153 153 GLU GLU A . n +B 1 154 THR 154 154 154 THR THR A . n +B 1 155 LYS 155 155 155 LYS LYS A . n +B 1 156 GLU 156 156 156 GLU GLU A . n +B 1 157 ILE 157 157 157 ILE ILE A . n +B 1 158 THR 158 158 158 THR THR A . n +B 1 159 ASN 159 159 159 ASN ASN A . n +B 1 160 PRO 160 160 160 PRO PRO A . n +B 1 161 TYR 161 161 161 TYR TYR A . n +B 1 162 ALA 162 162 162 ALA ALA A . n +B 1 163 MET 163 163 163 MET MET A . n +B 1 164 ARG 164 164 164 ARG ARG A . n +B 1 165 LEU 165 165 165 LEU LEU A . n +B 1 166 TYR 166 166 166 TYR TYR A . n +B 1 167 GLU 167 167 167 GLU GLU A . n +B 1 168 SER 168 168 168 SER SER A . n +B 1 169 LEU 169 169 169 LEU LEU A . n +B 1 170 CYS 170 170 170 CYS CYS A . n +B 1 171 GLN 171 171 171 GLN GLN A . n +B 1 172 TYR 172 172 172 TYR TYR A . n +B 1 173 ARG 173 173 173 ARG ARG A . n +B 1 174 LYS 174 174 174 LYS LYS A . n +B 1 175 PRO 175 175 175 PRO PRO A . n +B 1 176 ASP 176 176 176 ASP ASP A . n +B 1 177 GLY 177 177 177 GLY GLY A . n +B 1 178 SER 178 178 178 SER SER A . n +B 1 179 GLY 179 179 179 GLY GLY A . n +B 1 180 ILE 180 180 180 ILE ILE A . n +B 1 181 VAL 181 181 181 VAL VAL A . n +B 1 182 SER 182 182 182 SER SER A . n +B 1 183 LEU 183 183 183 LEU LEU A . n +B 1 184 LYS 184 184 184 LYS LYS A . n +B 1 185 ILE 185 185 185 ILE ILE A . n +B 1 186 ASP 186 186 186 ASP ASP A . n +B 1 187 TRP 187 187 187 TRP TRP A . n +B 1 188 ILE 188 188 188 ILE ILE A . n +B 1 189 ILE 189 189 189 ILE ILE A . n +B 1 190 GLU 190 190 190 GLU GLU A . n +B 1 191 ARG 191 191 191 ARG ARG A . n +B 1 192 TYR 192 192 192 TYR TYR A . n +B 1 193 GLN 193 193 193 GLN GLN A . n +B 1 194 LEU 194 194 194 LEU LEU A . n +B 1 195 PRO 195 195 195 PRO PRO A . n +B 1 196 GLN 196 196 196 GLN GLN A . n +B 1 197 SER 197 197 197 SER SER A . n +B 1 198 TYR 198 198 198 TYR TYR A . n +B 1 199 GLN 199 199 199 GLN GLN A . n +B 1 200 ARG 200 200 200 ARG ARG A . n +B 1 201 MET 201 201 201 MET MET A . n +B 1 202 PRO 202 202 202 PRO PRO A . n +B 1 203 ASP 203 203 203 ASP ASP A . n +B 1 204 PHE 204 204 204 PHE PHE A . n +B 1 205 ARG 205 205 205 ARG ARG A . n +B 1 206 ARG 206 206 206 ARG ARG A . n +B 1 207 ARG 207 207 207 ARG ARG A . n +B 1 208 PHE 208 208 208 PHE PHE A . n +B 1 209 LEU 209 209 209 LEU LEU A . n +B 1 210 GLN 210 210 210 GLN GLN A . n +B 1 211 VAL 211 211 211 VAL VAL A . n +B 1 212 CYS 212 212 212 CYS CYS A . n +B 1 213 VAL 213 213 213 VAL VAL A . n +B 1 214 ASN 214 214 214 ASN ASN A . n +B 1 215 GLU 215 215 215 GLU GLU A . n +B 1 216 ILE 216 216 216 ILE ILE A . n +B 1 217 ASN 217 217 217 ASN ASN A . n +B 1 218 SER 218 218 218 SER SER A . n +B 1 219 ARG 219 219 219 ARG ARG A . n +B 1 220 THR 220 220 220 THR THR A . n +B 1 221 PRO 221 221 221 PRO PRO A . n +B 1 222 MET 222 222 222 MET MET A . n +B 1 223 ARG 223 223 223 ARG ARG A . n +B 1 224 LEU 224 224 224 LEU LEU A . n +B 1 225 SER 225 225 225 SER SER A . n +B 1 226 TYR 226 226 226 TYR TYR A . n +B 1 227 ILE 227 227 227 ILE ILE A . n +B 1 228 GLU 228 228 228 GLU GLU A . n +B 1 229 LYS 229 229 229 LYS LYS A . n +B 1 230 LYS 230 230 230 LYS LYS A . n +B 1 231 LYS 231 231 231 LYS LYS A . n +B 1 232 GLY 232 232 232 GLY GLY A . n +B 1 233 ARG 233 233 233 ARG ARG A . n +B 1 234 GLN 234 234 234 GLN GLN A . n +B 1 235 THR 235 235 235 THR THR A . n +B 1 236 THR 236 236 236 THR THR A . n +B 1 237 HIS 237 237 237 HIS HIS A . n +B 1 238 ILE 238 238 238 ILE ILE A . n +B 1 239 VAL 239 239 239 VAL VAL A . n +B 1 240 PHE 240 240 240 PHE PHE A . n +B 1 241 SER 241 241 241 SER SER A . n +B 1 242 PHE 242 242 242 PHE PHE A . n +B 1 243 ARG 243 243 243 ARG ARG A . n +B 1 244 ASP 244 244 244 ASP ASP A . n +B 1 245 ILE 245 245 245 ILE ILE A . n +B 1 246 THR 246 246 246 THR THR A . n +B 1 247 SER 247 247 247 SER SER A . n +B 1 248 MET 248 248 ? ? ? A . n +B 1 249 THR 249 249 ? ? ? A . n +B 1 250 THR 250 250 ? ? ? A . n +B 1 251 GLY 251 251 ? ? ? A . n +C 2 1 DA 1 1 1 DA DA B . n +C 2 2 DT 2 2 2 DT DT B . n +C 2 3 DT 3 3 3 DT DT B . n +C 2 4 DT 4 4 4 DT DT B . n +C 2 5 DT 5 5 5 DT DT B . n +C 2 6 DT 6 6 6 DT DT B . n +C 2 7 DA 7 7 7 DA DA B . n +C 2 8 DT 8 8 8 DT DT B . n +C 2 9 DA 9 9 9 DA DA B . n +D 2 1 DA 1 1 1 DA DA D . n +D 2 2 DT 2 2 2 DT DT D . n +D 2 3 DT 3 3 3 DT DT D . n +D 2 4 DT 4 4 4 DT DT D . n +D 2 5 DT 5 5 5 DT DT D . n +D 2 6 DT 6 6 6 DT DT D . n +D 2 7 DA 7 7 7 DA DA D . n +D 2 8 DT 8 8 8 DT DT D . n +D 2 9 DA 9 9 9 DA DA D . n +# +_pdbx_contact_author.id 2 +_pdbx_contact_author.email katarzyna.wegrzyn@biotech.ug.edu.pl +_pdbx_contact_author.name_first Katarzyna +_pdbx_contact_author.name_last Wegrzyn +_pdbx_contact_author.name_mi ? +_pdbx_contact_author.role 'principal investigator/group leader' +_pdbx_contact_author.identifier_ORCID 0000-0002-3743-8597 +# +loop_ +_pdbx_nonpoly_scheme.asym_id +_pdbx_nonpoly_scheme.entity_id +_pdbx_nonpoly_scheme.mon_id +_pdbx_nonpoly_scheme.ndb_seq_num +_pdbx_nonpoly_scheme.pdb_seq_num +_pdbx_nonpoly_scheme.auth_seq_num +_pdbx_nonpoly_scheme.pdb_mon_id +_pdbx_nonpoly_scheme.auth_mon_id +_pdbx_nonpoly_scheme.pdb_strand_id +_pdbx_nonpoly_scheme.pdb_ins_code +E 3 HOH 1 301 342 HOH HOH C . +E 3 HOH 2 302 97 HOH HOH C . +E 3 HOH 3 303 85 HOH HOH C . +E 3 HOH 4 304 134 HOH HOH C . +E 3 HOH 5 305 181 HOH HOH C . +E 3 HOH 6 306 19 HOH HOH C . +E 3 HOH 7 307 201 HOH HOH C . +E 3 HOH 8 308 332 HOH HOH C . +E 3 HOH 9 309 174 HOH HOH C . +E 3 HOH 10 310 10 HOH HOH C . +E 3 HOH 11 311 325 HOH HOH C . +E 3 HOH 12 312 102 HOH HOH C . +E 3 HOH 13 313 28 HOH HOH C . +E 3 HOH 14 314 32 HOH HOH C . +E 3 HOH 15 315 75 HOH HOH C . +E 3 HOH 16 316 23 HOH HOH C . +E 3 HOH 17 317 9 HOH HOH C . +E 3 HOH 18 318 228 HOH HOH C . +E 3 HOH 19 319 69 HOH HOH C . +E 3 HOH 20 320 29 HOH HOH C . +E 3 HOH 21 321 250 HOH HOH C . +E 3 HOH 22 322 89 HOH HOH C . +E 3 HOH 23 323 42 HOH HOH C . +E 3 HOH 24 324 21 HOH HOH C . +E 3 HOH 25 325 47 HOH HOH C . +E 3 HOH 26 326 5 HOH HOH C . +E 3 HOH 27 327 57 HOH HOH C . +E 3 HOH 28 328 326 HOH HOH C . +E 3 HOH 29 329 1 HOH HOH C . +E 3 HOH 30 330 276 HOH HOH C . +E 3 HOH 31 331 243 HOH HOH C . +E 3 HOH 32 332 251 HOH HOH C . +E 3 HOH 33 333 214 HOH HOH C . +E 3 HOH 34 334 273 HOH HOH C . +E 3 HOH 35 335 6 HOH HOH C . +E 3 HOH 36 336 86 HOH HOH C . +E 3 HOH 37 337 193 HOH HOH C . +E 3 HOH 38 338 73 HOH HOH C . +E 3 HOH 39 339 172 HOH HOH C . +E 3 HOH 40 340 115 HOH HOH C . +E 3 HOH 41 341 58 HOH HOH C . +E 3 HOH 42 342 4 HOH HOH C . +E 3 HOH 43 343 322 HOH HOH C . +E 3 HOH 44 344 200 HOH HOH C . +E 3 HOH 45 345 131 HOH HOH C . +E 3 HOH 46 346 248 HOH HOH C . +E 3 HOH 47 347 118 HOH HOH C . +E 3 HOH 48 348 117 HOH HOH C . +E 3 HOH 49 349 63 HOH HOH C . +E 3 HOH 50 350 2 HOH HOH C . +E 3 HOH 51 351 3 HOH HOH C . +E 3 HOH 52 352 106 HOH HOH C . +E 3 HOH 53 353 132 HOH HOH C . +E 3 HOH 54 354 314 HOH HOH C . +E 3 HOH 55 355 168 HOH HOH C . +E 3 HOH 56 356 198 HOH HOH C . +E 3 HOH 57 357 79 HOH HOH C . +E 3 HOH 58 358 84 HOH HOH C . +E 3 HOH 59 359 298 HOH HOH C . +E 3 HOH 60 360 35 HOH HOH C . +E 3 HOH 61 361 49 HOH HOH C . +E 3 HOH 62 362 20 HOH HOH C . +E 3 HOH 63 363 36 HOH HOH C . +E 3 HOH 64 364 148 HOH HOH C . +E 3 HOH 65 365 167 HOH HOH C . +E 3 HOH 66 366 295 HOH HOH C . +E 3 HOH 67 367 277 HOH HOH C . +E 3 HOH 68 368 124 HOH HOH C . +E 3 HOH 69 369 199 HOH HOH C . +E 3 HOH 70 370 375 HOH HOH C . +E 3 HOH 71 371 185 HOH HOH C . +E 3 HOH 72 372 104 HOH HOH C . +E 3 HOH 73 373 218 HOH HOH C . +E 3 HOH 74 374 101 HOH HOH C . +E 3 HOH 75 375 234 HOH HOH C . +E 3 HOH 76 376 272 HOH HOH C . +E 3 HOH 77 377 90 HOH HOH C . +E 3 HOH 78 378 95 HOH HOH C . +E 3 HOH 79 379 318 HOH HOH C . +E 3 HOH 80 380 373 HOH HOH C . +E 3 HOH 81 381 320 HOH HOH C . +E 3 HOH 82 382 81 HOH HOH C . +E 3 HOH 83 383 30 HOH HOH C . +E 3 HOH 84 384 34 HOH HOH C . +E 3 HOH 85 385 222 HOH HOH C . +E 3 HOH 86 386 252 HOH HOH C . +E 3 HOH 87 387 180 HOH HOH C . +E 3 HOH 88 388 154 HOH HOH C . +E 3 HOH 89 389 246 HOH HOH C . +E 3 HOH 90 390 296 HOH HOH C . +E 3 HOH 91 391 178 HOH HOH C . +E 3 HOH 92 392 299 HOH HOH C . +E 3 HOH 93 393 291 HOH HOH C . +E 3 HOH 94 394 324 HOH HOH C . +E 3 HOH 95 395 217 HOH HOH C . +E 3 HOH 96 396 212 HOH HOH C . +E 3 HOH 97 397 323 HOH HOH C . +E 3 HOH 98 398 328 HOH HOH C . +E 3 HOH 99 399 158 HOH HOH C . +E 3 HOH 100 400 297 HOH HOH C . +E 3 HOH 101 401 257 HOH HOH C . +E 3 HOH 102 402 352 HOH HOH C . +E 3 HOH 103 403 203 HOH HOH C . +E 3 HOH 104 404 113 HOH HOH C . +E 3 HOH 105 405 165 HOH HOH C . +E 3 HOH 106 406 353 HOH HOH C . +E 3 HOH 107 407 182 HOH HOH C . +E 3 HOH 108 408 327 HOH HOH C . +E 3 HOH 109 409 339 HOH HOH C . +E 3 HOH 110 410 173 HOH HOH C . +E 3 HOH 111 411 301 HOH HOH C . +E 3 HOH 112 412 290 HOH HOH C . +E 3 HOH 113 413 225 HOH HOH C . +E 3 HOH 114 414 316 HOH HOH C . +E 3 HOH 115 415 224 HOH HOH C . +E 3 HOH 116 416 279 HOH HOH C . +E 3 HOH 117 417 319 HOH HOH C . +E 3 HOH 118 418 343 HOH HOH C . +E 3 HOH 119 419 157 HOH HOH C . +E 3 HOH 120 420 284 HOH HOH C . +E 3 HOH 121 421 321 HOH HOH C . +E 3 HOH 122 422 338 HOH HOH C . +E 3 HOH 123 423 259 HOH HOH C . +E 3 HOH 124 424 152 HOH HOH C . +E 3 HOH 125 425 267 HOH HOH C . +E 3 HOH 126 426 87 HOH HOH C . +E 3 HOH 127 427 239 HOH HOH C . +E 3 HOH 128 428 256 HOH HOH C . +E 3 HOH 129 429 114 HOH HOH C . +E 3 HOH 130 430 262 HOH HOH C . +E 3 HOH 131 431 186 HOH HOH C . +E 3 HOH 132 432 292 HOH HOH C . +E 3 HOH 133 433 366 HOH HOH C . +E 3 HOH 134 434 289 HOH HOH C . +F 3 HOH 1 301 60 HOH HOH A . +F 3 HOH 2 302 376 HOH HOH A . +F 3 HOH 3 303 335 HOH HOH A . +F 3 HOH 4 304 15 HOH HOH A . +F 3 HOH 5 305 229 HOH HOH A . +F 3 HOH 6 306 78 HOH HOH A . +F 3 HOH 7 307 133 HOH HOH A . +F 3 HOH 8 308 300 HOH HOH A . +F 3 HOH 9 309 142 HOH HOH A . +F 3 HOH 10 310 31 HOH HOH A . +F 3 HOH 11 311 40 HOH HOH A . +F 3 HOH 12 312 51 HOH HOH A . +F 3 HOH 13 313 129 HOH HOH A . +F 3 HOH 14 314 211 HOH HOH A . +F 3 HOH 15 315 336 HOH HOH A . +F 3 HOH 16 316 171 HOH HOH A . +F 3 HOH 17 317 46 HOH HOH A . +F 3 HOH 18 318 12 HOH HOH A . +F 3 HOH 19 319 91 HOH HOH A . +F 3 HOH 20 320 334 HOH HOH A . +F 3 HOH 21 321 96 HOH HOH A . +F 3 HOH 22 322 48 HOH HOH A . +F 3 HOH 23 323 27 HOH HOH A . +F 3 HOH 24 324 18 HOH HOH A . +F 3 HOH 25 325 179 HOH HOH A . +F 3 HOH 26 326 11 HOH HOH A . +F 3 HOH 27 327 166 HOH HOH A . +F 3 HOH 28 328 136 HOH HOH A . +F 3 HOH 29 329 268 HOH HOH A . +F 3 HOH 30 330 25 HOH HOH A . +F 3 HOH 31 331 151 HOH HOH A . +F 3 HOH 32 332 192 HOH HOH A . +F 3 HOH 33 333 8 HOH HOH A . +F 3 HOH 34 334 175 HOH HOH A . +F 3 HOH 35 335 351 HOH HOH A . +F 3 HOH 36 336 24 HOH HOH A . +F 3 HOH 37 337 7 HOH HOH A . +F 3 HOH 38 338 176 HOH HOH A . +F 3 HOH 39 339 17 HOH HOH A . +F 3 HOH 40 340 55 HOH HOH A . +F 3 HOH 41 341 14 HOH HOH A . +F 3 HOH 42 342 16 HOH HOH A . +F 3 HOH 43 343 41 HOH HOH A . +F 3 HOH 44 344 140 HOH HOH A . +F 3 HOH 45 345 74 HOH HOH A . +F 3 HOH 46 346 354 HOH HOH A . +F 3 HOH 47 347 213 HOH HOH A . +F 3 HOH 48 348 188 HOH HOH A . +F 3 HOH 49 349 254 HOH HOH A . +F 3 HOH 50 350 65 HOH HOH A . +F 3 HOH 51 351 147 HOH HOH A . +F 3 HOH 52 352 355 HOH HOH A . +F 3 HOH 53 353 143 HOH HOH A . +F 3 HOH 54 354 22 HOH HOH A . +F 3 HOH 55 355 130 HOH HOH A . +F 3 HOH 56 356 126 HOH HOH A . +F 3 HOH 57 357 377 HOH HOH A . +F 3 HOH 58 358 67 HOH HOH A . +F 3 HOH 59 359 82 HOH HOH A . +F 3 HOH 60 360 108 HOH HOH A . +F 3 HOH 61 361 304 HOH HOH A . +F 3 HOH 62 362 66 HOH HOH A . +F 3 HOH 63 363 245 HOH HOH A . +F 3 HOH 64 364 80 HOH HOH A . +F 3 HOH 65 365 45 HOH HOH A . +F 3 HOH 66 366 56 HOH HOH A . +F 3 HOH 67 367 349 HOH HOH A . +F 3 HOH 68 368 109 HOH HOH A . +F 3 HOH 69 369 98 HOH HOH A . +F 3 HOH 70 370 92 HOH HOH A . +F 3 HOH 71 371 348 HOH HOH A . +F 3 HOH 72 372 38 HOH HOH A . +F 3 HOH 73 373 347 HOH HOH A . +F 3 HOH 74 374 138 HOH HOH A . +F 3 HOH 75 375 221 HOH HOH A . +F 3 HOH 76 376 313 HOH HOH A . +F 3 HOH 77 377 76 HOH HOH A . +F 3 HOH 78 378 187 HOH HOH A . +F 3 HOH 79 379 26 HOH HOH A . +F 3 HOH 80 380 208 HOH HOH A . +F 3 HOH 81 381 153 HOH HOH A . +F 3 HOH 82 382 331 HOH HOH A . +F 3 HOH 83 383 39 HOH HOH A . +F 3 HOH 84 384 125 HOH HOH A . +F 3 HOH 85 385 122 HOH HOH A . +F 3 HOH 86 386 145 HOH HOH A . +F 3 HOH 87 387 94 HOH HOH A . +F 3 HOH 88 388 249 HOH HOH A . +F 3 HOH 89 389 127 HOH HOH A . +F 3 HOH 90 390 370 HOH HOH A . +F 3 HOH 91 391 137 HOH HOH A . +F 3 HOH 92 392 356 HOH HOH A . +F 3 HOH 93 393 59 HOH HOH A . +F 3 HOH 94 394 53 HOH HOH A . +F 3 HOH 95 395 110 HOH HOH A . +F 3 HOH 96 396 191 HOH HOH A . +F 3 HOH 97 397 121 HOH HOH A . +F 3 HOH 98 398 236 HOH HOH A . +F 3 HOH 99 399 369 HOH HOH A . +F 3 HOH 100 400 374 HOH HOH A . +F 3 HOH 101 401 144 HOH HOH A . +F 3 HOH 102 402 333 HOH HOH A . +F 3 HOH 103 403 306 HOH HOH A . +F 3 HOH 104 404 233 HOH HOH A . +F 3 HOH 105 405 120 HOH HOH A . +F 3 HOH 106 406 317 HOH HOH A . +F 3 HOH 107 407 244 HOH HOH A . +F 3 HOH 108 408 303 HOH HOH A . +F 3 HOH 109 409 227 HOH HOH A . +F 3 HOH 110 410 207 HOH HOH A . +F 3 HOH 111 411 202 HOH HOH A . +F 3 HOH 112 412 310 HOH HOH A . +F 3 HOH 113 413 160 HOH HOH A . +F 3 HOH 114 414 266 HOH HOH A . +F 3 HOH 115 415 288 HOH HOH A . +F 3 HOH 116 416 123 HOH HOH A . +F 3 HOH 117 417 205 HOH HOH A . +F 3 HOH 118 418 241 HOH HOH A . +F 3 HOH 119 419 223 HOH HOH A . +F 3 HOH 120 420 230 HOH HOH A . +F 3 HOH 121 421 64 HOH HOH A . +F 3 HOH 122 422 232 HOH HOH A . +F 3 HOH 123 423 270 HOH HOH A . +F 3 HOH 124 424 364 HOH HOH A . +F 3 HOH 125 425 54 HOH HOH A . +F 3 HOH 126 426 286 HOH HOH A . +F 3 HOH 127 427 330 HOH HOH A . +F 3 HOH 128 428 128 HOH HOH A . +F 3 HOH 129 429 368 HOH HOH A . +F 3 HOH 130 430 361 HOH HOH A . +F 3 HOH 131 431 372 HOH HOH A . +F 3 HOH 132 432 305 HOH HOH A . +F 3 HOH 133 433 253 HOH HOH A . +F 3 HOH 134 434 311 HOH HOH A . +F 3 HOH 135 435 190 HOH HOH A . +F 3 HOH 136 436 219 HOH HOH A . +F 3 HOH 137 437 363 HOH HOH A . +F 3 HOH 138 438 367 HOH HOH A . +F 3 HOH 139 439 195 HOH HOH A . +F 3 HOH 140 440 346 HOH HOH A . +F 3 HOH 141 441 278 HOH HOH A . +F 3 HOH 142 442 329 HOH HOH A . +F 3 HOH 143 443 312 HOH HOH A . +F 3 HOH 144 444 345 HOH HOH A . +F 3 HOH 145 445 365 HOH HOH A . +F 3 HOH 146 446 68 HOH HOH A . +F 3 HOH 147 447 308 HOH HOH A . +F 3 HOH 148 448 344 HOH HOH A . +G 3 HOH 1 101 169 HOH HOH B . +G 3 HOH 2 102 189 HOH HOH B . +G 3 HOH 3 103 44 HOH HOH B . +G 3 HOH 4 104 135 HOH HOH B . +G 3 HOH 5 105 183 HOH HOH B . +G 3 HOH 6 106 71 HOH HOH B . +G 3 HOH 7 107 150 HOH HOH B . +G 3 HOH 8 108 43 HOH HOH B . +G 3 HOH 9 109 159 HOH HOH B . +G 3 HOH 10 110 13 HOH HOH B . +G 3 HOH 11 111 107 HOH HOH B . +G 3 HOH 12 112 70 HOH HOH B . +G 3 HOH 13 113 161 HOH HOH B . +G 3 HOH 14 114 105 HOH HOH B . +G 3 HOH 15 115 177 HOH HOH B . +G 3 HOH 16 116 281 HOH HOH B . +G 3 HOH 17 117 149 HOH HOH B . +G 3 HOH 18 118 103 HOH HOH B . +G 3 HOH 19 119 156 HOH HOH B . +G 3 HOH 20 120 371 HOH HOH B . +G 3 HOH 21 121 112 HOH HOH B . +G 3 HOH 22 122 155 HOH HOH B . +G 3 HOH 23 123 357 HOH HOH B . +G 3 HOH 24 124 238 HOH HOH B . +G 3 HOH 25 125 240 HOH HOH B . +H 3 HOH 1 101 231 HOH HOH D . +H 3 HOH 2 102 247 HOH HOH D . +H 3 HOH 3 103 88 HOH HOH D . +H 3 HOH 4 104 100 HOH HOH D . +H 3 HOH 5 105 33 HOH HOH D . +H 3 HOH 6 106 93 HOH HOH D . +H 3 HOH 7 107 72 HOH HOH D . +H 3 HOH 8 108 52 HOH HOH D . +H 3 HOH 9 109 77 HOH HOH D . +H 3 HOH 10 110 163 HOH HOH D . +H 3 HOH 11 111 209 HOH HOH D . +H 3 HOH 12 112 263 HOH HOH D . +H 3 HOH 13 113 340 HOH HOH D . +H 3 HOH 14 114 315 HOH HOH D . +H 3 HOH 15 115 358 HOH HOH D . +H 3 HOH 16 116 350 HOH HOH D . +H 3 HOH 17 117 359 HOH HOH D . +H 3 HOH 18 118 62 HOH HOH D . +H 3 HOH 19 119 360 HOH HOH D . +H 3 HOH 20 120 255 HOH HOH D . +# +loop_ +_pdbx_struct_assembly.id +_pdbx_struct_assembly.details +_pdbx_struct_assembly.method_details +_pdbx_struct_assembly.oligomeric_details +_pdbx_struct_assembly.oligomeric_count +1 author_defined_assembly ? dimeric 2 +2 author_defined_assembly ? dimeric 2 +# +loop_ +_pdbx_struct_assembly_gen.assembly_id +_pdbx_struct_assembly_gen.oper_expression +_pdbx_struct_assembly_gen.asym_id_list +1 1 A,D,E,H +2 1 B,C,F,G +# +loop_ +_pdbx_struct_assembly_prop.biol_id +_pdbx_struct_assembly_prop.type +_pdbx_struct_assembly_prop.value +_pdbx_struct_assembly_prop.details +1 'ABSA (A^2)' 1640 ? +1 MORE -11 ? +1 'SSA (A^2)' 11360 ? +2 'ABSA (A^2)' 1610 ? +2 MORE -12 ? +2 'SSA (A^2)' 11150 ? +# +_pdbx_struct_oper_list.id 1 +_pdbx_struct_oper_list.type 'identity operation' +_pdbx_struct_oper_list.name 1_555 +_pdbx_struct_oper_list.symmetry_operation x,y,z +_pdbx_struct_oper_list.matrix[1][1] 1.0000000000 +_pdbx_struct_oper_list.matrix[1][2] 0.0000000000 +_pdbx_struct_oper_list.matrix[1][3] 0.0000000000 +_pdbx_struct_oper_list.vector[1] 0.0000000000 +_pdbx_struct_oper_list.matrix[2][1] 0.0000000000 +_pdbx_struct_oper_list.matrix[2][2] 1.0000000000 +_pdbx_struct_oper_list.matrix[2][3] 0.0000000000 +_pdbx_struct_oper_list.vector[2] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][1] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][2] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][3] 1.0000000000 +_pdbx_struct_oper_list.vector[3] 0.0000000000 +# +loop_ +_pdbx_struct_special_symmetry.id +_pdbx_struct_special_symmetry.PDB_model_num +_pdbx_struct_special_symmetry.auth_asym_id +_pdbx_struct_special_symmetry.auth_comp_id +_pdbx_struct_special_symmetry.auth_seq_id +_pdbx_struct_special_symmetry.PDB_ins_code +_pdbx_struct_special_symmetry.label_asym_id +_pdbx_struct_special_symmetry.label_comp_id +_pdbx_struct_special_symmetry.label_seq_id +1 1 A HOH 304 ? F HOH . +2 1 A HOH 372 ? F HOH . +3 1 A HOH 416 ? F HOH . +# +_pdbx_audit_revision_history.ordinal 1 +_pdbx_audit_revision_history.data_content_type 'Structure model' +_pdbx_audit_revision_history.major_revision 1 +_pdbx_audit_revision_history.minor_revision 0 +_pdbx_audit_revision_history.revision_date 2023-09-27 +# +_pdbx_audit_revision_details.ordinal 1 +_pdbx_audit_revision_details.revision_ordinal 1 +_pdbx_audit_revision_details.data_content_type 'Structure model' +_pdbx_audit_revision_details.provider repository +_pdbx_audit_revision_details.type 'Initial release' +_pdbx_audit_revision_details.description ? +_pdbx_audit_revision_details.details ? +# +loop_ +_space_group_symop.id +_space_group_symop.operation_xyz +1 x,y,z +2 x,-y,-z +3 -x,y+1/2,-z+1/2 +4 -x,-y+1/2,z+1/2 +# +_pdbx_refine_tls.id 1 +_pdbx_refine_tls.pdbx_refine_id 'X-RAY DIFFRACTION' +_pdbx_refine_tls.details ? +_pdbx_refine_tls.method refined +_pdbx_refine_tls.origin_x 0.205163594144 +_pdbx_refine_tls.origin_y 20.4154722962 +_pdbx_refine_tls.origin_z 0.528084942233 +_pdbx_refine_tls.T[1][1] 0.201574691192 +_pdbx_refine_tls.T[1][1]_esd ? +_pdbx_refine_tls.T[1][2] 0.0308094389933 +_pdbx_refine_tls.T[1][2]_esd ? +_pdbx_refine_tls.T[1][3] 0.00220673330571 +_pdbx_refine_tls.T[1][3]_esd ? +_pdbx_refine_tls.T[2][2] 0.253834502072 +_pdbx_refine_tls.T[2][2]_esd ? +_pdbx_refine_tls.T[2][3] 0.0144120630881 +_pdbx_refine_tls.T[2][3]_esd ? +_pdbx_refine_tls.T[3][3] 0.280592038859 +_pdbx_refine_tls.T[3][3]_esd ? +_pdbx_refine_tls.L[1][1] 0.0419424365568 +_pdbx_refine_tls.L[1][1]_esd ? +_pdbx_refine_tls.L[1][2] 0.148673909001 +_pdbx_refine_tls.L[1][2]_esd ? +_pdbx_refine_tls.L[1][3] -0.0171372250593 +_pdbx_refine_tls.L[1][3]_esd ? +_pdbx_refine_tls.L[2][2] 0.861282933284 +_pdbx_refine_tls.L[2][2]_esd ? +_pdbx_refine_tls.L[2][3] 0.456651789469 +_pdbx_refine_tls.L[2][3]_esd ? +_pdbx_refine_tls.L[3][3] 0.848853726453 +_pdbx_refine_tls.L[3][3]_esd ? +_pdbx_refine_tls.S[1][1] -0.0219043013923 +_pdbx_refine_tls.S[1][1]_esd ? +_pdbx_refine_tls.S[1][2] -0.00522704928218 +_pdbx_refine_tls.S[1][2]_esd ? +_pdbx_refine_tls.S[1][3] -0.0355938720481 +_pdbx_refine_tls.S[1][3]_esd ? +_pdbx_refine_tls.S[2][1] 0.00101681858836 +_pdbx_refine_tls.S[2][1]_esd ? +_pdbx_refine_tls.S[2][2] 0.00928853962632 +_pdbx_refine_tls.S[2][2]_esd ? +_pdbx_refine_tls.S[2][3] -0.00698439814453 +_pdbx_refine_tls.S[2][3]_esd ? +_pdbx_refine_tls.S[3][1] -0.0496834719511 +_pdbx_refine_tls.S[3][1]_esd ? +_pdbx_refine_tls.S[3][2] -0.0524172779613 +_pdbx_refine_tls.S[3][2]_esd ? +_pdbx_refine_tls.S[3][3] 0.0144511642011 +_pdbx_refine_tls.S[3][3]_esd ? +# +_pdbx_refine_tls_group.id 1 +_pdbx_refine_tls_group.pdbx_refine_id 'X-RAY DIFFRACTION' +_pdbx_refine_tls_group.refine_tls_id 1 +_pdbx_refine_tls_group.beg_label_asym_id ? +_pdbx_refine_tls_group.beg_label_seq_id ? +_pdbx_refine_tls_group.beg_auth_asym_id ? +_pdbx_refine_tls_group.beg_auth_seq_id ? +_pdbx_refine_tls_group.beg_PDB_ins_code ? +_pdbx_refine_tls_group.end_label_asym_id ? +_pdbx_refine_tls_group.end_label_seq_id ? +_pdbx_refine_tls_group.end_auth_asym_id ? +_pdbx_refine_tls_group.end_auth_seq_id ? +_pdbx_refine_tls_group.end_PDB_ins_code ? +_pdbx_refine_tls_group.selection ? +_pdbx_refine_tls_group.selection_details all +# +loop_ +_software.citation_id +_software.classification +_software.compiler_name +_software.compiler_version +_software.contact_author +_software.contact_author_email +_software.date +_software.description +_software.dependencies +_software.hardware +_software.language +_software.location +_software.mods +_software.name +_software.os +_software.os_version +_software.type +_software.version +_software.pdbx_ordinal +? refinement ? ? ? ? ? ? ? ? ? ? ? PHENIX ? ? ? 1.17.1_3660 1 +? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS ? ? ? . 2 +? 'data scaling' ? ? ? ? ? ? ? ? ? ? ? XSCALE ? ? ? . 3 +? phasing ? ? ? ? ? ? ? ? ? ? ? PHASER ? ? ? . 4 +# +loop_ +_pdbx_validate_close_contact.id +_pdbx_validate_close_contact.PDB_model_num +_pdbx_validate_close_contact.auth_atom_id_1 +_pdbx_validate_close_contact.auth_asym_id_1 +_pdbx_validate_close_contact.auth_comp_id_1 +_pdbx_validate_close_contact.auth_seq_id_1 +_pdbx_validate_close_contact.PDB_ins_code_1 +_pdbx_validate_close_contact.label_alt_id_1 +_pdbx_validate_close_contact.auth_atom_id_2 +_pdbx_validate_close_contact.auth_asym_id_2 +_pdbx_validate_close_contact.auth_comp_id_2 +_pdbx_validate_close_contact.auth_seq_id_2 +_pdbx_validate_close_contact.PDB_ins_code_2 +_pdbx_validate_close_contact.label_alt_id_2 +_pdbx_validate_close_contact.dist +1 1 ND2 C ASN 214 ? ? O C HOH 301 ? ? 2.14 +2 1 O C HOH 379 ? ? O C HOH 392 ? ? 2.19 +# +_pdbx_validate_symm_contact.id 1 +_pdbx_validate_symm_contact.PDB_model_num 1 +_pdbx_validate_symm_contact.auth_atom_id_1 OD2 +_pdbx_validate_symm_contact.auth_asym_id_1 A +_pdbx_validate_symm_contact.auth_comp_id_1 ASP +_pdbx_validate_symm_contact.auth_seq_id_1 50 +_pdbx_validate_symm_contact.PDB_ins_code_1 ? +_pdbx_validate_symm_contact.label_alt_id_1 ? +_pdbx_validate_symm_contact.site_symmetry_1 1_555 +_pdbx_validate_symm_contact.auth_atom_id_2 O +_pdbx_validate_symm_contact.auth_asym_id_2 C +_pdbx_validate_symm_contact.auth_comp_id_2 HOH +_pdbx_validate_symm_contact.auth_seq_id_2 366 +_pdbx_validate_symm_contact.PDB_ins_code_2 ? +_pdbx_validate_symm_contact.label_alt_id_2 ? +_pdbx_validate_symm_contact.site_symmetry_2 4_555 +_pdbx_validate_symm_contact.dist 2.03 +# +loop_ +_pdbx_validate_rmsd_angle.id +_pdbx_validate_rmsd_angle.PDB_model_num +_pdbx_validate_rmsd_angle.auth_atom_id_1 +_pdbx_validate_rmsd_angle.auth_asym_id_1 +_pdbx_validate_rmsd_angle.auth_comp_id_1 +_pdbx_validate_rmsd_angle.auth_seq_id_1 +_pdbx_validate_rmsd_angle.PDB_ins_code_1 +_pdbx_validate_rmsd_angle.label_alt_id_1 +_pdbx_validate_rmsd_angle.auth_atom_id_2 +_pdbx_validate_rmsd_angle.auth_asym_id_2 +_pdbx_validate_rmsd_angle.auth_comp_id_2 +_pdbx_validate_rmsd_angle.auth_seq_id_2 +_pdbx_validate_rmsd_angle.PDB_ins_code_2 +_pdbx_validate_rmsd_angle.label_alt_id_2 +_pdbx_validate_rmsd_angle.auth_atom_id_3 +_pdbx_validate_rmsd_angle.auth_asym_id_3 +_pdbx_validate_rmsd_angle.auth_comp_id_3 +_pdbx_validate_rmsd_angle.auth_seq_id_3 +_pdbx_validate_rmsd_angle.PDB_ins_code_3 +_pdbx_validate_rmsd_angle.label_alt_id_3 +_pdbx_validate_rmsd_angle.angle_value +_pdbx_validate_rmsd_angle.angle_target_value +_pdbx_validate_rmsd_angle.angle_deviation +_pdbx_validate_rmsd_angle.angle_standard_deviation +_pdbx_validate_rmsd_angle.linker_flag +1 1 "O4'" B DT 5 ? ? "C1'" B DT 5 ? ? N1 B DT 5 ? ? 110.44 108.30 2.14 0.30 N +2 1 "O4'" D DT 5 ? ? "C1'" D DT 5 ? ? N1 D DT 5 ? ? 110.21 108.30 1.91 0.30 N +# +loop_ +_pdbx_validate_torsion.id +_pdbx_validate_torsion.PDB_model_num +_pdbx_validate_torsion.auth_comp_id +_pdbx_validate_torsion.auth_asym_id +_pdbx_validate_torsion.auth_seq_id +_pdbx_validate_torsion.PDB_ins_code +_pdbx_validate_torsion.label_alt_id +_pdbx_validate_torsion.phi +_pdbx_validate_torsion.psi +1 1 PHE C 208 ? ? -100.73 -63.56 +2 1 THR C 246 ? ? -61.32 3.13 +3 1 PHE A 208 ? ? -100.25 -63.35 +# +loop_ +_pdbx_distant_solvent_atoms.id +_pdbx_distant_solvent_atoms.PDB_model_num +_pdbx_distant_solvent_atoms.auth_atom_id +_pdbx_distant_solvent_atoms.label_alt_id +_pdbx_distant_solvent_atoms.auth_asym_id +_pdbx_distant_solvent_atoms.auth_comp_id +_pdbx_distant_solvent_atoms.auth_seq_id +_pdbx_distant_solvent_atoms.PDB_ins_code +_pdbx_distant_solvent_atoms.neighbor_macromolecule_distance +_pdbx_distant_solvent_atoms.neighbor_ligand_distance +1 1 O ? A HOH 447 ? 6.12 . +2 1 O ? A HOH 448 ? 6.16 . +# +loop_ +_pdbx_unobs_or_zero_occ_atoms.id +_pdbx_unobs_or_zero_occ_atoms.PDB_model_num +_pdbx_unobs_or_zero_occ_atoms.polymer_flag +_pdbx_unobs_or_zero_occ_atoms.occupancy_flag +_pdbx_unobs_or_zero_occ_atoms.auth_asym_id +_pdbx_unobs_or_zero_occ_atoms.auth_comp_id +_pdbx_unobs_or_zero_occ_atoms.auth_seq_id +_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code +_pdbx_unobs_or_zero_occ_atoms.auth_atom_id +_pdbx_unobs_or_zero_occ_atoms.label_alt_id +_pdbx_unobs_or_zero_occ_atoms.label_asym_id +_pdbx_unobs_or_zero_occ_atoms.label_comp_id +_pdbx_unobs_or_zero_occ_atoms.label_seq_id +_pdbx_unobs_or_zero_occ_atoms.label_atom_id +1 1 Y 1 C ILE 62 ? CG1 ? A ILE 62 CG1 +2 1 Y 1 C ILE 62 ? CG2 ? A ILE 62 CG2 +3 1 Y 1 C ILE 62 ? CD1 ? A ILE 62 CD1 +4 1 Y 1 C LYS 80 ? CE ? A LYS 80 CE +5 1 Y 1 C LYS 80 ? NZ ? A LYS 80 NZ +6 1 Y 1 C LYS 87 ? CE ? A LYS 87 CE +7 1 Y 1 C LYS 87 ? NZ ? A LYS 87 NZ +8 1 Y 1 C ARG 124 ? CD ? A ARG 124 CD +9 1 Y 1 C ARG 124 ? NE ? A ARG 124 NE +10 1 Y 1 C ARG 124 ? CZ ? A ARG 124 CZ +11 1 Y 1 C ARG 124 ? NH1 ? A ARG 124 NH1 +12 1 Y 1 C ARG 124 ? NH2 ? A ARG 124 NH2 +13 1 Y 1 C ARG 145 ? CZ ? A ARG 145 CZ +14 1 Y 1 C ARG 145 ? NH1 ? A ARG 145 NH1 +15 1 Y 1 C ARG 145 ? NH2 ? A ARG 145 NH2 +16 1 Y 1 C LYS 230 ? CE ? A LYS 230 CE +17 1 Y 1 C LYS 230 ? NZ ? A LYS 230 NZ +18 1 Y 1 C ARG 233 ? CG ? A ARG 233 CG +19 1 Y 1 C ARG 233 ? CD ? A ARG 233 CD +20 1 Y 1 C ARG 233 ? NE ? A ARG 233 NE +21 1 Y 1 C ARG 233 ? CZ ? A ARG 233 CZ +22 1 Y 1 C ARG 233 ? NH1 ? A ARG 233 NH1 +23 1 Y 1 C ARG 233 ? NH2 ? A ARG 233 NH2 +24 1 Y 1 C GLN 234 ? CG ? A GLN 234 CG +25 1 Y 1 C GLN 234 ? CD ? A GLN 234 CD +26 1 Y 1 C GLN 234 ? OE1 ? A GLN 234 OE1 +27 1 Y 1 C GLN 234 ? NE2 ? A GLN 234 NE2 +28 1 Y 1 C ILE 245 ? CG1 ? A ILE 245 CG1 +29 1 Y 1 C ILE 245 ? CG2 ? A ILE 245 CG2 +30 1 Y 1 C ILE 245 ? CD1 ? A ILE 245 CD1 +31 1 Y 1 C THR 246 ? OG1 ? A THR 246 OG1 +32 1 Y 1 C THR 246 ? CG2 ? A THR 246 CG2 +33 1 Y 1 A ASN 14 ? CG ? B ASN 14 CG +34 1 Y 1 A ASN 14 ? OD1 ? B ASN 14 OD1 +35 1 Y 1 A ASN 14 ? ND2 ? B ASN 14 ND2 +36 1 Y 1 A SER 49 ? OG ? B SER 49 OG +37 1 Y 1 A LYS 66 ? CG ? B LYS 66 CG +38 1 Y 1 A LYS 66 ? CD ? B LYS 66 CD +39 1 Y 1 A LYS 66 ? CE ? B LYS 66 CE +40 1 Y 1 A LYS 66 ? NZ ? B LYS 66 NZ +41 1 Y 1 A LYS 80 ? CD ? B LYS 80 CD +42 1 Y 1 A LYS 80 ? CE ? B LYS 80 CE +43 1 Y 1 A LYS 80 ? NZ ? B LYS 80 NZ +44 1 Y 1 A LYS 87 ? NZ ? B LYS 87 NZ +45 1 Y 1 A TYR 109 ? CG ? B TYR 109 CG +46 1 Y 1 A TYR 109 ? CD1 ? B TYR 109 CD1 +47 1 Y 1 A TYR 109 ? CD2 ? B TYR 109 CD2 +48 1 Y 1 A TYR 109 ? CE1 ? B TYR 109 CE1 +49 1 Y 1 A TYR 109 ? CE2 ? B TYR 109 CE2 +50 1 Y 1 A TYR 109 ? CZ ? B TYR 109 CZ +51 1 Y 1 A TYR 109 ? OH ? B TYR 109 OH +52 1 Y 1 A ARG 124 ? NE ? B ARG 124 NE +53 1 Y 1 A ARG 124 ? CZ ? B ARG 124 CZ +54 1 Y 1 A ARG 124 ? NH1 ? B ARG 124 NH1 +55 1 Y 1 A ARG 124 ? NH2 ? B ARG 124 NH2 +56 1 Y 1 A ARG 200 ? CG ? B ARG 200 CG +57 1 Y 1 A ARG 200 ? CD ? B ARG 200 CD +58 1 Y 1 A ARG 200 ? NE ? B ARG 200 NE +59 1 Y 1 A ARG 200 ? CZ ? B ARG 200 CZ +60 1 Y 1 A ARG 200 ? NH1 ? B ARG 200 NH1 +61 1 Y 1 A ARG 200 ? NH2 ? B ARG 200 NH2 +62 1 Y 1 A GLN 210 ? CG ? B GLN 210 CG +63 1 Y 1 A GLN 210 ? CD ? B GLN 210 CD +64 1 Y 1 A GLN 210 ? OE1 ? B GLN 210 OE1 +65 1 Y 1 A GLN 210 ? NE2 ? B GLN 210 NE2 +66 1 Y 1 A LYS 231 ? CG ? B LYS 231 CG +67 1 Y 1 A LYS 231 ? CD ? B LYS 231 CD +68 1 Y 1 A LYS 231 ? CE ? B LYS 231 CE +69 1 Y 1 A LYS 231 ? NZ ? B LYS 231 NZ +70 1 Y 1 A ARG 233 ? CG ? B ARG 233 CG +71 1 Y 1 A ARG 233 ? CD ? B ARG 233 CD +72 1 Y 1 A ARG 233 ? NE ? B ARG 233 NE +73 1 Y 1 A ARG 233 ? CZ ? B ARG 233 CZ +74 1 Y 1 A ARG 233 ? NH1 ? B ARG 233 NH1 +75 1 Y 1 A ARG 233 ? NH2 ? B ARG 233 NH2 +76 1 Y 1 A GLN 234 ? CG ? B GLN 234 CG +77 1 Y 1 A GLN 234 ? CD ? B GLN 234 CD +78 1 Y 1 A GLN 234 ? OE1 ? B GLN 234 OE1 +79 1 Y 1 A GLN 234 ? NE2 ? B GLN 234 NE2 +80 1 Y 1 A ARG 243 ? CG ? B ARG 243 CG +81 1 Y 1 A ARG 243 ? CD ? B ARG 243 CD +82 1 Y 1 A ARG 243 ? NE ? B ARG 243 NE +83 1 Y 1 A ARG 243 ? CZ ? B ARG 243 CZ +84 1 Y 1 A ARG 243 ? NH1 ? B ARG 243 NH1 +85 1 Y 1 A ARG 243 ? NH2 ? B ARG 243 NH2 +86 1 Y 1 A THR 246 ? OG1 ? B THR 246 OG1 +87 1 Y 1 A THR 246 ? CG2 ? B THR 246 CG2 +88 1 Y 1 A SER 247 ? OG ? B SER 247 OG +89 1 Y 1 B DA 9 ? "C5'" ? C DA 9 "C5'" +90 1 Y 1 B DA 9 ? "C4'" ? C DA 9 "C4'" +91 1 Y 1 B DA 9 ? "O4'" ? C DA 9 "O4'" +92 1 Y 1 B DA 9 ? "C3'" ? C DA 9 "C3'" +93 1 Y 1 B DA 9 ? "O3'" ? C DA 9 "O3'" +94 1 Y 1 B DA 9 ? "C2'" ? C DA 9 "C2'" +95 1 Y 1 B DA 9 ? "C1'" ? C DA 9 "C1'" +96 1 Y 1 B DA 9 ? N9 ? C DA 9 N9 +97 1 Y 1 B DA 9 ? C8 ? C DA 9 C8 +98 1 Y 1 B DA 9 ? N7 ? C DA 9 N7 +99 1 Y 1 B DA 9 ? C5 ? C DA 9 C5 +100 1 Y 1 B DA 9 ? C6 ? C DA 9 C6 +101 1 Y 1 B DA 9 ? N6 ? C DA 9 N6 +102 1 Y 1 B DA 9 ? N1 ? C DA 9 N1 +103 1 Y 1 B DA 9 ? C2 ? C DA 9 C2 +104 1 Y 1 B DA 9 ? N3 ? C DA 9 N3 +105 1 Y 1 B DA 9 ? C4 ? C DA 9 C4 +106 1 Y 1 D DA 9 ? C8 ? D DA 9 C8 +107 1 Y 1 D DA 9 ? N7 ? D DA 9 N7 +108 1 Y 1 D DA 9 ? C5 ? D DA 9 C5 +109 1 Y 1 D DA 9 ? C6 ? D DA 9 C6 +110 1 Y 1 D DA 9 ? N6 ? D DA 9 N6 +111 1 Y 1 D DA 9 ? N1 ? D DA 9 N1 +112 1 Y 1 D DA 9 ? C2 ? D DA 9 C2 +113 1 Y 1 D DA 9 ? N3 ? D DA 9 N3 +114 1 Y 1 D DA 9 ? C4 ? D DA 9 C4 +# +loop_ +_pdbx_unobs_or_zero_occ_residues.id +_pdbx_unobs_or_zero_occ_residues.PDB_model_num +_pdbx_unobs_or_zero_occ_residues.polymer_flag +_pdbx_unobs_or_zero_occ_residues.occupancy_flag +_pdbx_unobs_or_zero_occ_residues.auth_asym_id +_pdbx_unobs_or_zero_occ_residues.auth_comp_id +_pdbx_unobs_or_zero_occ_residues.auth_seq_id +_pdbx_unobs_or_zero_occ_residues.PDB_ins_code +_pdbx_unobs_or_zero_occ_residues.label_asym_id +_pdbx_unobs_or_zero_occ_residues.label_comp_id +_pdbx_unobs_or_zero_occ_residues.label_seq_id +1 1 Y 1 C MET 1 ? A MET 1 +2 1 Y 1 C ALA 2 ? A ALA 2 +3 1 Y 1 C GLU 3 ? A GLU 3 +4 1 Y 1 C THR 4 ? A THR 4 +5 1 Y 1 C ALA 5 ? A ALA 5 +6 1 Y 1 C VAL 6 ? A VAL 6 +7 1 Y 1 C ILE 7 ? A ILE 7 +8 1 Y 1 C ASN 8 ? A ASN 8 +9 1 Y 1 C HIS 9 ? A HIS 9 +10 1 Y 1 C LYS 10 ? A LYS 10 +11 1 Y 1 C LYS 11 ? A LYS 11 +12 1 Y 1 C ARG 12 ? A ARG 12 +13 1 Y 1 C LYS 13 ? A LYS 13 +14 1 Y 1 C ASN 14 ? A ASN 14 +15 1 Y 1 C ASP 50 ? A ASP 50 +16 1 Y 1 C GLY 51 ? A GLY 51 +17 1 Y 1 C THR 52 ? A THR 52 +18 1 Y 1 C LEU 53 ? A LEU 53 +19 1 Y 1 C GLN 54 ? A GLN 54 +20 1 Y 1 C GLU 55 ? A GLU 55 +21 1 Y 1 C ARG 98 ? A ARG 98 +22 1 Y 1 C PRO 99 ? A PRO 99 +23 1 Y 1 C GLU 100 ? A GLU 100 +24 1 Y 1 C GLU 101 ? A GLU 101 +25 1 Y 1 C ASP 102 ? A ASP 102 +26 1 Y 1 C ALA 103 ? A ALA 103 +27 1 Y 1 C GLY 104 ? A GLY 104 +28 1 Y 1 C ASP 105 ? A ASP 105 +29 1 Y 1 C GLU 106 ? A GLU 106 +30 1 Y 1 C LYS 107 ? A LYS 107 +31 1 Y 1 C GLY 108 ? A GLY 108 +32 1 Y 1 C MET 248 ? A MET 248 +33 1 Y 1 C THR 249 ? A THR 249 +34 1 Y 1 C THR 250 ? A THR 250 +35 1 Y 1 C GLY 251 ? A GLY 251 +36 1 Y 1 A MET 1 ? B MET 1 +37 1 Y 1 A ALA 2 ? B ALA 2 +38 1 Y 1 A GLU 3 ? B GLU 3 +39 1 Y 1 A THR 4 ? B THR 4 +40 1 Y 1 A ALA 5 ? B ALA 5 +41 1 Y 1 A VAL 6 ? B VAL 6 +42 1 Y 1 A ILE 7 ? B ILE 7 +43 1 Y 1 A ASN 8 ? B ASN 8 +44 1 Y 1 A HIS 9 ? B HIS 9 +45 1 Y 1 A LYS 10 ? B LYS 10 +46 1 Y 1 A LYS 11 ? B LYS 11 +47 1 Y 1 A ARG 12 ? B ARG 12 +48 1 Y 1 A LYS 13 ? B LYS 13 +49 1 Y 1 A GLY 51 ? B GLY 51 +50 1 Y 1 A THR 52 ? B THR 52 +51 1 Y 1 A LEU 53 ? B LEU 53 +52 1 Y 1 A GLN 54 ? B GLN 54 +53 1 Y 1 A GLU 55 ? B GLU 55 +54 1 Y 1 A HIS 56 ? B HIS 56 +55 1 Y 1 A ARG 98 ? B ARG 98 +56 1 Y 1 A PRO 99 ? B PRO 99 +57 1 Y 1 A GLU 100 ? B GLU 100 +58 1 Y 1 A GLU 101 ? B GLU 101 +59 1 Y 1 A ASP 102 ? B ASP 102 +60 1 Y 1 A ALA 103 ? B ALA 103 +61 1 Y 1 A GLY 104 ? B GLY 104 +62 1 Y 1 A ASP 105 ? B ASP 105 +63 1 Y 1 A GLU 106 ? B GLU 106 +64 1 Y 1 A LYS 107 ? B LYS 107 +65 1 Y 1 A GLY 108 ? B GLY 108 +66 1 Y 1 A MET 248 ? B MET 248 +67 1 Y 1 A THR 249 ? B THR 249 +68 1 Y 1 A THR 250 ? B THR 250 +69 1 Y 1 A GLY 251 ? B GLY 251 +# +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_ordinal +ALA N N N N 1 +ALA CA C N S 2 +ALA C C N N 3 +ALA O O N N 4 +ALA CB C N N 5 +ALA OXT O N N 6 +ALA H H N N 7 +ALA H2 H N N 8 +ALA HA H N N 9 +ALA HB1 H N N 10 +ALA HB2 H N N 11 +ALA HB3 H N N 12 +ALA HXT H N N 13 +ARG N N N N 14 +ARG CA C N S 15 +ARG C C N N 16 +ARG O O N N 17 +ARG CB C N N 18 +ARG CG C N N 19 +ARG CD C N N 20 +ARG NE N N N 21 +ARG CZ C N N 22 +ARG NH1 N N N 23 +ARG NH2 N N N 24 +ARG OXT O N N 25 +ARG H H N N 26 +ARG H2 H N N 27 +ARG HA H N N 28 +ARG HB2 H N N 29 +ARG HB3 H N N 30 +ARG HG2 H N N 31 +ARG HG3 H N N 32 +ARG HD2 H N N 33 +ARG HD3 H N N 34 +ARG HE H N N 35 +ARG HH11 H N N 36 +ARG HH12 H N N 37 +ARG HH21 H N N 38 +ARG HH22 H N N 39 +ARG HXT H N N 40 +ASN N N N N 41 +ASN CA C N S 42 +ASN C C N N 43 +ASN O O N N 44 +ASN CB C N N 45 +ASN CG C N N 46 +ASN OD1 O N N 47 +ASN ND2 N N N 48 +ASN OXT O N N 49 +ASN H H N N 50 +ASN H2 H N N 51 +ASN HA H N N 52 +ASN HB2 H N N 53 +ASN HB3 H N N 54 +ASN HD21 H N N 55 +ASN HD22 H N N 56 +ASN HXT H N N 57 +ASP N N N N 58 +ASP CA C N S 59 +ASP C C N N 60 +ASP O O N N 61 +ASP CB C N N 62 +ASP CG C N N 63 +ASP OD1 O N N 64 +ASP OD2 O N N 65 +ASP OXT O N N 66 +ASP H H N N 67 +ASP H2 H N N 68 +ASP HA H N N 69 +ASP HB2 H N N 70 +ASP HB3 H N N 71 +ASP HD2 H N N 72 +ASP HXT H N N 73 +CYS N N N N 74 +CYS CA C N R 75 +CYS C C N N 76 +CYS O O N N 77 +CYS CB C N N 78 +CYS SG S N N 79 +CYS OXT O N N 80 +CYS H H N N 81 +CYS H2 H N N 82 +CYS HA H N N 83 +CYS HB2 H N N 84 +CYS HB3 H N N 85 +CYS HG H N N 86 +CYS HXT H N N 87 +DA OP3 O N N 88 +DA P P N N 89 +DA OP1 O N N 90 +DA OP2 O N N 91 +DA "O5'" O N N 92 +DA "C5'" C N N 93 +DA "C4'" C N R 94 +DA "O4'" O N N 95 +DA "C3'" C N S 96 +DA "O3'" O N N 97 +DA "C2'" C N N 98 +DA "C1'" C N R 99 +DA N9 N Y N 100 +DA C8 C Y N 101 +DA N7 N Y N 102 +DA C5 C Y N 103 +DA C6 C Y N 104 +DA N6 N N N 105 +DA N1 N Y N 106 +DA C2 C Y N 107 +DA N3 N Y N 108 +DA C4 C Y N 109 +DA HOP3 H N N 110 +DA HOP2 H N N 111 +DA "H5'" H N N 112 +DA "H5''" H N N 113 +DA "H4'" H N N 114 +DA "H3'" H N N 115 +DA "HO3'" H N N 116 +DA "H2'" H N N 117 +DA "H2''" H N N 118 +DA "H1'" H N N 119 +DA H8 H N N 120 +DA H61 H N N 121 +DA H62 H N N 122 +DA H2 H N N 123 +DT OP3 O N N 124 +DT P P N N 125 +DT OP1 O N N 126 +DT OP2 O N N 127 +DT "O5'" O N N 128 +DT "C5'" C N N 129 +DT "C4'" C N R 130 +DT "O4'" O N N 131 +DT "C3'" C N S 132 +DT "O3'" O N N 133 +DT "C2'" C N N 134 +DT "C1'" C N R 135 +DT N1 N N N 136 +DT C2 C N N 137 +DT O2 O N N 138 +DT N3 N N N 139 +DT C4 C N N 140 +DT O4 O N N 141 +DT C5 C N N 142 +DT C7 C N N 143 +DT C6 C N N 144 +DT HOP3 H N N 145 +DT HOP2 H N N 146 +DT "H5'" H N N 147 +DT "H5''" H N N 148 +DT "H4'" H N N 149 +DT "H3'" H N N 150 +DT "HO3'" H N N 151 +DT "H2'" H N N 152 +DT "H2''" H N N 153 +DT "H1'" H N N 154 +DT H3 H N N 155 +DT H71 H N N 156 +DT H72 H N N 157 +DT H73 H N N 158 +DT H6 H N N 159 +GLN N N N N 160 +GLN CA C N S 161 +GLN C C N N 162 +GLN O O N N 163 +GLN CB C N N 164 +GLN CG C N N 165 +GLN CD C N N 166 +GLN OE1 O N N 167 +GLN NE2 N N N 168 +GLN OXT O N N 169 +GLN H H N N 170 +GLN H2 H N N 171 +GLN HA H N N 172 +GLN HB2 H N N 173 +GLN HB3 H N N 174 +GLN HG2 H N N 175 +GLN HG3 H N N 176 +GLN HE21 H N N 177 +GLN HE22 H N N 178 +GLN HXT H N N 179 +GLU N N N N 180 +GLU CA C N S 181 +GLU C C N N 182 +GLU O O N N 183 +GLU CB C N N 184 +GLU CG C N N 185 +GLU CD C N N 186 +GLU OE1 O N N 187 +GLU OE2 O N N 188 +GLU OXT O N N 189 +GLU H H N N 190 +GLU H2 H N N 191 +GLU HA H N N 192 +GLU HB2 H N N 193 +GLU HB3 H N N 194 +GLU HG2 H N N 195 +GLU HG3 H N N 196 +GLU HE2 H N N 197 +GLU HXT H N N 198 +GLY N N N N 199 +GLY CA C N N 200 +GLY C C N N 201 +GLY O O N N 202 +GLY OXT O N N 203 +GLY H H N N 204 +GLY H2 H N N 205 +GLY HA2 H N N 206 +GLY HA3 H N N 207 +GLY HXT H N N 208 +HIS N N N N 209 +HIS CA C N S 210 +HIS C C N N 211 +HIS O O N N 212 +HIS CB C N N 213 +HIS CG C Y N 214 +HIS ND1 N Y N 215 +HIS CD2 C Y N 216 +HIS CE1 C Y N 217 +HIS NE2 N Y N 218 +HIS OXT O N N 219 +HIS H H N N 220 +HIS H2 H N N 221 +HIS HA H N N 222 +HIS HB2 H N N 223 +HIS HB3 H N N 224 +HIS HD1 H N N 225 +HIS HD2 H N N 226 +HIS HE1 H N N 227 +HIS HE2 H N N 228 +HIS HXT H N N 229 +HOH O O N N 230 +HOH H1 H N N 231 +HOH H2 H N N 232 +ILE N N N N 233 +ILE CA C N S 234 +ILE C C N N 235 +ILE O O N N 236 +ILE CB C N S 237 +ILE CG1 C N N 238 +ILE CG2 C N N 239 +ILE CD1 C N N 240 +ILE OXT O N N 241 +ILE H H N N 242 +ILE H2 H N N 243 +ILE HA H N N 244 +ILE HB H N N 245 +ILE HG12 H N N 246 +ILE HG13 H N N 247 +ILE HG21 H N N 248 +ILE HG22 H N N 249 +ILE HG23 H N N 250 +ILE HD11 H N N 251 +ILE HD12 H N N 252 +ILE HD13 H N N 253 +ILE HXT H N N 254 +LEU N N N N 255 +LEU CA C N S 256 +LEU C C N N 257 +LEU O O N N 258 +LEU CB C N N 259 +LEU CG C N N 260 +LEU CD1 C N N 261 +LEU CD2 C N N 262 +LEU OXT O N N 263 +LEU H H N N 264 +LEU H2 H N N 265 +LEU HA H N N 266 +LEU HB2 H N N 267 +LEU HB3 H N N 268 +LEU HG H N N 269 +LEU HD11 H N N 270 +LEU HD12 H N N 271 +LEU HD13 H N N 272 +LEU HD21 H N N 273 +LEU HD22 H N N 274 +LEU HD23 H N N 275 +LEU HXT H N N 276 +LYS N N N N 277 +LYS CA C N S 278 +LYS C C N N 279 +LYS O O N N 280 +LYS CB C N N 281 +LYS CG C N N 282 +LYS CD C N N 283 +LYS CE C N N 284 +LYS NZ N N N 285 +LYS OXT O N N 286 +LYS H H N N 287 +LYS H2 H N N 288 +LYS HA H N N 289 +LYS HB2 H N N 290 +LYS HB3 H N N 291 +LYS HG2 H N N 292 +LYS HG3 H N N 293 +LYS HD2 H N N 294 +LYS HD3 H N N 295 +LYS HE2 H N N 296 +LYS HE3 H N N 297 +LYS HZ1 H N N 298 +LYS HZ2 H N N 299 +LYS HZ3 H N N 300 +LYS HXT H N N 301 +MET N N N N 302 +MET CA C N S 303 +MET C C N N 304 +MET O O N N 305 +MET CB C N N 306 +MET CG C N N 307 +MET SD S N N 308 +MET CE C N N 309 +MET OXT O N N 310 +MET H H N N 311 +MET H2 H N N 312 +MET HA H N N 313 +MET HB2 H N N 314 +MET HB3 H N N 315 +MET HG2 H N N 316 +MET HG3 H N N 317 +MET HE1 H N N 318 +MET HE2 H N N 319 +MET HE3 H N N 320 +MET HXT H N N 321 +PHE N N N N 322 +PHE CA C N S 323 +PHE C C N N 324 +PHE O O N N 325 +PHE CB C N N 326 +PHE CG C Y N 327 +PHE CD1 C Y N 328 +PHE CD2 C Y N 329 +PHE CE1 C Y N 330 +PHE CE2 C Y N 331 +PHE CZ C Y N 332 +PHE OXT O N N 333 +PHE H H N N 334 +PHE H2 H N N 335 +PHE HA H N N 336 +PHE HB2 H N N 337 +PHE HB3 H N N 338 +PHE HD1 H N N 339 +PHE HD2 H N N 340 +PHE HE1 H N N 341 +PHE HE2 H N N 342 +PHE HZ H N N 343 +PHE HXT H N N 344 +PRO N N N N 345 +PRO CA C N S 346 +PRO C C N N 347 +PRO O O N N 348 +PRO CB C N N 349 +PRO CG C N N 350 +PRO CD C N N 351 +PRO OXT O N N 352 +PRO H H N N 353 +PRO HA H N N 354 +PRO HB2 H N N 355 +PRO HB3 H N N 356 +PRO HG2 H N N 357 +PRO HG3 H N N 358 +PRO HD2 H N N 359 +PRO HD3 H N N 360 +PRO HXT H N N 361 +SER N N N N 362 +SER CA C N S 363 +SER C C N N 364 +SER O O N N 365 +SER CB C N N 366 +SER OG O N N 367 +SER OXT O N N 368 +SER H H N N 369 +SER H2 H N N 370 +SER HA H N N 371 +SER HB2 H N N 372 +SER HB3 H N N 373 +SER HG H N N 374 +SER HXT H N N 375 +THR N N N N 376 +THR CA C N S 377 +THR C C N N 378 +THR O O N N 379 +THR CB C N R 380 +THR OG1 O N N 381 +THR CG2 C N N 382 +THR OXT O N N 383 +THR H H N N 384 +THR H2 H N N 385 +THR HA H N N 386 +THR HB H N N 387 +THR HG1 H N N 388 +THR HG21 H N N 389 +THR HG22 H N N 390 +THR HG23 H N N 391 +THR HXT H N N 392 +TRP N N N N 393 +TRP CA C N S 394 +TRP C C N N 395 +TRP O O N N 396 +TRP CB C N N 397 +TRP CG C Y N 398 +TRP CD1 C Y N 399 +TRP CD2 C Y N 400 +TRP NE1 N Y N 401 +TRP CE2 C Y N 402 +TRP CE3 C Y N 403 +TRP CZ2 C Y N 404 +TRP CZ3 C Y N 405 +TRP CH2 C Y N 406 +TRP OXT O N N 407 +TRP H H N N 408 +TRP H2 H N N 409 +TRP HA H N N 410 +TRP HB2 H N N 411 +TRP HB3 H N N 412 +TRP HD1 H N N 413 +TRP HE1 H N N 414 +TRP HE3 H N N 415 +TRP HZ2 H N N 416 +TRP HZ3 H N N 417 +TRP HH2 H N N 418 +TRP HXT H N N 419 +TYR N N N N 420 +TYR CA C N S 421 +TYR C C N N 422 +TYR O O N N 423 +TYR CB C N N 424 +TYR CG C Y N 425 +TYR CD1 C Y N 426 +TYR CD2 C Y N 427 +TYR CE1 C Y N 428 +TYR CE2 C Y N 429 +TYR CZ C Y N 430 +TYR OH O N N 431 +TYR OXT O N N 432 +TYR H H N N 433 +TYR H2 H N N 434 +TYR HA H N N 435 +TYR HB2 H N N 436 +TYR HB3 H N N 437 +TYR HD1 H N N 438 +TYR HD2 H N N 439 +TYR HE1 H N N 440 +TYR HE2 H N N 441 +TYR HH H N N 442 +TYR HXT H N N 443 +VAL N N N N 444 +VAL CA C N S 445 +VAL C C N N 446 +VAL O O N N 447 +VAL CB C N N 448 +VAL CG1 C N N 449 +VAL CG2 C N N 450 +VAL OXT O N N 451 +VAL H H N N 452 +VAL H2 H N N 453 +VAL HA H N N 454 +VAL HB H N N 455 +VAL HG11 H N N 456 +VAL HG12 H N N 457 +VAL HG13 H N N 458 +VAL HG21 H N N 459 +VAL HG22 H N N 460 +VAL HG23 H N N 461 +VAL HXT H N N 462 +# +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +ALA N CA sing N N 1 +ALA N H sing N N 2 +ALA N H2 sing N N 3 +ALA CA C sing N N 4 +ALA CA CB sing N N 5 +ALA CA HA sing N N 6 +ALA C O doub N N 7 +ALA C OXT sing N N 8 +ALA CB HB1 sing N N 9 +ALA CB HB2 sing N N 10 +ALA CB HB3 sing N N 11 +ALA OXT HXT sing N N 12 +ARG N CA sing N N 13 +ARG N H sing N N 14 +ARG N H2 sing N N 15 +ARG CA C sing N N 16 +ARG CA CB sing N N 17 +ARG CA HA sing N N 18 +ARG C O doub N N 19 +ARG C OXT sing N N 20 +ARG CB CG sing N N 21 +ARG CB HB2 sing N N 22 +ARG CB HB3 sing N N 23 +ARG CG CD sing N N 24 +ARG CG HG2 sing N N 25 +ARG CG HG3 sing N N 26 +ARG CD NE sing N N 27 +ARG CD HD2 sing N N 28 +ARG CD HD3 sing N N 29 +ARG NE CZ sing N N 30 +ARG NE HE sing N N 31 +ARG CZ NH1 sing N N 32 +ARG CZ NH2 doub N N 33 +ARG NH1 HH11 sing N N 34 +ARG NH1 HH12 sing N N 35 +ARG NH2 HH21 sing N N 36 +ARG NH2 HH22 sing N N 37 +ARG OXT HXT sing N N 38 +ASN N CA sing N N 39 +ASN N H sing N N 40 +ASN N H2 sing N N 41 +ASN CA C sing N N 42 +ASN CA CB sing N N 43 +ASN CA HA sing N N 44 +ASN C O doub N N 45 +ASN C OXT sing N N 46 +ASN CB CG sing N N 47 +ASN CB HB2 sing N N 48 +ASN CB HB3 sing N N 49 +ASN CG OD1 doub N N 50 +ASN CG ND2 sing N N 51 +ASN ND2 HD21 sing N N 52 +ASN ND2 HD22 sing N N 53 +ASN OXT HXT sing N N 54 +ASP N CA sing N N 55 +ASP N H sing N N 56 +ASP N H2 sing N N 57 +ASP CA C sing N N 58 +ASP CA CB sing N N 59 +ASP CA HA sing N N 60 +ASP C O doub N N 61 +ASP C OXT sing N N 62 +ASP CB CG sing N N 63 +ASP CB HB2 sing N N 64 +ASP CB HB3 sing N N 65 +ASP CG OD1 doub N N 66 +ASP CG OD2 sing N N 67 +ASP OD2 HD2 sing N N 68 +ASP OXT HXT sing N N 69 +CYS N CA sing N N 70 +CYS N H sing N N 71 +CYS N H2 sing N N 72 +CYS CA C sing N N 73 +CYS CA CB sing N N 74 +CYS CA HA sing N N 75 +CYS C O doub N N 76 +CYS C OXT sing N N 77 +CYS CB SG sing N N 78 +CYS CB HB2 sing N N 79 +CYS CB HB3 sing N N 80 +CYS SG HG sing N N 81 +CYS OXT HXT sing N N 82 +DA OP3 P sing N N 83 +DA OP3 HOP3 sing N N 84 +DA P OP1 doub N N 85 +DA P OP2 sing N N 86 +DA P "O5'" sing N N 87 +DA OP2 HOP2 sing N N 88 +DA "O5'" "C5'" sing N N 89 +DA "C5'" "C4'" sing N N 90 +DA "C5'" "H5'" sing N N 91 +DA "C5'" "H5''" sing N N 92 +DA "C4'" "O4'" sing N N 93 +DA "C4'" "C3'" sing N N 94 +DA "C4'" "H4'" sing N N 95 +DA "O4'" "C1'" sing N N 96 +DA "C3'" "O3'" sing N N 97 +DA "C3'" "C2'" sing N N 98 +DA "C3'" "H3'" sing N N 99 +DA "O3'" "HO3'" sing N N 100 +DA "C2'" "C1'" sing N N 101 +DA "C2'" "H2'" sing N N 102 +DA "C2'" "H2''" sing N N 103 +DA "C1'" N9 sing N N 104 +DA "C1'" "H1'" sing N N 105 +DA N9 C8 sing Y N 106 +DA N9 C4 sing Y N 107 +DA C8 N7 doub Y N 108 +DA C8 H8 sing N N 109 +DA N7 C5 sing Y N 110 +DA C5 C6 sing Y N 111 +DA C5 C4 doub Y N 112 +DA C6 N6 sing N N 113 +DA C6 N1 doub Y N 114 +DA N6 H61 sing N N 115 +DA N6 H62 sing N N 116 +DA N1 C2 sing Y N 117 +DA C2 N3 doub Y N 118 +DA C2 H2 sing N N 119 +DA N3 C4 sing Y N 120 +DT OP3 P sing N N 121 +DT OP3 HOP3 sing N N 122 +DT P OP1 doub N N 123 +DT P OP2 sing N N 124 +DT P "O5'" sing N N 125 +DT OP2 HOP2 sing N N 126 +DT "O5'" "C5'" sing N N 127 +DT "C5'" "C4'" sing N N 128 +DT "C5'" "H5'" sing N N 129 +DT "C5'" "H5''" sing N N 130 +DT "C4'" "O4'" sing N N 131 +DT "C4'" "C3'" sing N N 132 +DT "C4'" "H4'" sing N N 133 +DT "O4'" "C1'" sing N N 134 +DT "C3'" "O3'" sing N N 135 +DT "C3'" "C2'" sing N N 136 +DT "C3'" "H3'" sing N N 137 +DT "O3'" "HO3'" sing N N 138 +DT "C2'" "C1'" sing N N 139 +DT "C2'" "H2'" sing N N 140 +DT "C2'" "H2''" sing N N 141 +DT "C1'" N1 sing N N 142 +DT "C1'" "H1'" sing N N 143 +DT N1 C2 sing N N 144 +DT N1 C6 sing N N 145 +DT C2 O2 doub N N 146 +DT C2 N3 sing N N 147 +DT N3 C4 sing N N 148 +DT N3 H3 sing N N 149 +DT C4 O4 doub N N 150 +DT C4 C5 sing N N 151 +DT C5 C7 sing N N 152 +DT C5 C6 doub N N 153 +DT C7 H71 sing N N 154 +DT C7 H72 sing N N 155 +DT C7 H73 sing N N 156 +DT C6 H6 sing N N 157 +GLN N CA sing N N 158 +GLN N H sing N N 159 +GLN N H2 sing N N 160 +GLN CA C sing N N 161 +GLN CA CB sing N N 162 +GLN CA HA sing N N 163 +GLN C O doub N N 164 +GLN C OXT sing N N 165 +GLN CB CG sing N N 166 +GLN CB HB2 sing N N 167 +GLN CB HB3 sing N N 168 +GLN CG CD sing N N 169 +GLN CG HG2 sing N N 170 +GLN CG HG3 sing N N 171 +GLN CD OE1 doub N N 172 +GLN CD NE2 sing N N 173 +GLN NE2 HE21 sing N N 174 +GLN NE2 HE22 sing N N 175 +GLN OXT HXT sing N N 176 +GLU N CA sing N N 177 +GLU N H sing N N 178 +GLU N H2 sing N N 179 +GLU CA C sing N N 180 +GLU CA CB sing N N 181 +GLU CA HA sing N N 182 +GLU C O doub N N 183 +GLU C OXT sing N N 184 +GLU CB CG sing N N 185 +GLU CB HB2 sing N N 186 +GLU CB HB3 sing N N 187 +GLU CG CD sing N N 188 +GLU CG HG2 sing N N 189 +GLU CG HG3 sing N N 190 +GLU CD OE1 doub N N 191 +GLU CD OE2 sing N N 192 +GLU OE2 HE2 sing N N 193 +GLU OXT HXT sing N N 194 +GLY N CA sing N N 195 +GLY N H sing N N 196 +GLY N H2 sing N N 197 +GLY CA C sing N N 198 +GLY CA HA2 sing N N 199 +GLY CA HA3 sing N N 200 +GLY C O doub N N 201 +GLY C OXT sing N N 202 +GLY OXT HXT sing N N 203 +HIS N CA sing N N 204 +HIS N H sing N N 205 +HIS N H2 sing N N 206 +HIS CA C sing N N 207 +HIS CA CB sing N N 208 +HIS CA HA sing N N 209 +HIS C O doub N N 210 +HIS C OXT sing N N 211 +HIS CB CG sing N N 212 +HIS CB HB2 sing N N 213 +HIS CB HB3 sing N N 214 +HIS CG ND1 sing Y N 215 +HIS CG CD2 doub Y N 216 +HIS ND1 CE1 doub Y N 217 +HIS ND1 HD1 sing N N 218 +HIS CD2 NE2 sing Y N 219 +HIS CD2 HD2 sing N N 220 +HIS CE1 NE2 sing Y N 221 +HIS CE1 HE1 sing N N 222 +HIS NE2 HE2 sing N N 223 +HIS OXT HXT sing N N 224 +HOH O H1 sing N N 225 +HOH O H2 sing N N 226 +ILE N CA sing N N 227 +ILE N H sing N N 228 +ILE N H2 sing N N 229 +ILE CA C sing N N 230 +ILE CA CB sing N N 231 +ILE CA HA sing N N 232 +ILE C O doub N N 233 +ILE C OXT sing N N 234 +ILE CB CG1 sing N N 235 +ILE CB CG2 sing N N 236 +ILE CB HB sing N N 237 +ILE CG1 CD1 sing N N 238 +ILE CG1 HG12 sing N N 239 +ILE CG1 HG13 sing N N 240 +ILE CG2 HG21 sing N N 241 +ILE CG2 HG22 sing N N 242 +ILE CG2 HG23 sing N N 243 +ILE CD1 HD11 sing N N 244 +ILE CD1 HD12 sing N N 245 +ILE CD1 HD13 sing N N 246 +ILE OXT HXT sing N N 247 +LEU N CA sing N N 248 +LEU N H sing N N 249 +LEU N H2 sing N N 250 +LEU CA C sing N N 251 +LEU CA CB sing N N 252 +LEU CA HA sing N N 253 +LEU C O doub N N 254 +LEU C OXT sing N N 255 +LEU CB CG sing N N 256 +LEU CB HB2 sing N N 257 +LEU CB HB3 sing N N 258 +LEU CG CD1 sing N N 259 +LEU CG CD2 sing N N 260 +LEU CG HG sing N N 261 +LEU CD1 HD11 sing N N 262 +LEU CD1 HD12 sing N N 263 +LEU CD1 HD13 sing N N 264 +LEU CD2 HD21 sing N N 265 +LEU CD2 HD22 sing N N 266 +LEU CD2 HD23 sing N N 267 +LEU OXT HXT sing N N 268 +LYS N CA sing N N 269 +LYS N H sing N N 270 +LYS N H2 sing N N 271 +LYS CA C sing N N 272 +LYS CA CB sing N N 273 +LYS CA HA sing N N 274 +LYS C O doub N N 275 +LYS C OXT sing N N 276 +LYS CB CG sing N N 277 +LYS CB HB2 sing N N 278 +LYS CB HB3 sing N N 279 +LYS CG CD sing N N 280 +LYS CG HG2 sing N N 281 +LYS CG HG3 sing N N 282 +LYS CD CE sing N N 283 +LYS CD HD2 sing N N 284 +LYS CD HD3 sing N N 285 +LYS CE NZ sing N N 286 +LYS CE HE2 sing N N 287 +LYS CE HE3 sing N N 288 +LYS NZ HZ1 sing N N 289 +LYS NZ HZ2 sing N N 290 +LYS NZ HZ3 sing N N 291 +LYS OXT HXT sing N N 292 +MET N CA sing N N 293 +MET N H sing N N 294 +MET N H2 sing N N 295 +MET CA C sing N N 296 +MET CA CB sing N N 297 +MET CA HA sing N N 298 +MET C O doub N N 299 +MET C OXT sing N N 300 +MET CB CG sing N N 301 +MET CB HB2 sing N N 302 +MET CB HB3 sing N N 303 +MET CG SD sing N N 304 +MET CG HG2 sing N N 305 +MET CG HG3 sing N N 306 +MET SD CE sing N N 307 +MET CE HE1 sing N N 308 +MET CE HE2 sing N N 309 +MET CE HE3 sing N N 310 +MET OXT HXT sing N N 311 +PHE N CA sing N N 312 +PHE N H sing N N 313 +PHE N H2 sing N N 314 +PHE CA C sing N N 315 +PHE CA CB sing N N 316 +PHE CA HA sing N N 317 +PHE C O doub N N 318 +PHE C OXT sing N N 319 +PHE CB CG sing N N 320 +PHE CB HB2 sing N N 321 +PHE CB HB3 sing N N 322 +PHE CG CD1 doub Y N 323 +PHE CG CD2 sing Y N 324 +PHE CD1 CE1 sing Y N 325 +PHE CD1 HD1 sing N N 326 +PHE CD2 CE2 doub Y N 327 +PHE CD2 HD2 sing N N 328 +PHE CE1 CZ doub Y N 329 +PHE CE1 HE1 sing N N 330 +PHE CE2 CZ sing Y N 331 +PHE CE2 HE2 sing N N 332 +PHE CZ HZ sing N N 333 +PHE OXT HXT sing N N 334 +PRO N CA sing N N 335 +PRO N CD sing N N 336 +PRO N H sing N N 337 +PRO CA C sing N N 338 +PRO CA CB sing N N 339 +PRO CA HA sing N N 340 +PRO C O doub N N 341 +PRO C OXT sing N N 342 +PRO CB CG sing N N 343 +PRO CB HB2 sing N N 344 +PRO CB HB3 sing N N 345 +PRO CG CD sing N N 346 +PRO CG HG2 sing N N 347 +PRO CG HG3 sing N N 348 +PRO CD HD2 sing N N 349 +PRO CD HD3 sing N N 350 +PRO OXT HXT sing N N 351 +SER N CA sing N N 352 +SER N H sing N N 353 +SER N H2 sing N N 354 +SER CA C sing N N 355 +SER CA CB sing N N 356 +SER CA HA sing N N 357 +SER C O doub N N 358 +SER C OXT sing N N 359 +SER CB OG sing N N 360 +SER CB HB2 sing N N 361 +SER CB HB3 sing N N 362 +SER OG HG sing N N 363 +SER OXT HXT sing N N 364 +THR N CA sing N N 365 +THR N H sing N N 366 +THR N H2 sing N N 367 +THR CA C sing N N 368 +THR CA CB sing N N 369 +THR CA HA sing N N 370 +THR C O doub N N 371 +THR C OXT sing N N 372 +THR CB OG1 sing N N 373 +THR CB CG2 sing N N 374 +THR CB HB sing N N 375 +THR OG1 HG1 sing N N 376 +THR CG2 HG21 sing N N 377 +THR CG2 HG22 sing N N 378 +THR CG2 HG23 sing N N 379 +THR OXT HXT sing N N 380 +TRP N CA sing N N 381 +TRP N H sing N N 382 +TRP N H2 sing N N 383 +TRP CA C sing N N 384 +TRP CA CB sing N N 385 +TRP CA HA sing N N 386 +TRP C O doub N N 387 +TRP C OXT sing N N 388 +TRP CB CG sing N N 389 +TRP CB HB2 sing N N 390 +TRP CB HB3 sing N N 391 +TRP CG CD1 doub Y N 392 +TRP CG CD2 sing Y N 393 +TRP CD1 NE1 sing Y N 394 +TRP CD1 HD1 sing N N 395 +TRP CD2 CE2 doub Y N 396 +TRP CD2 CE3 sing Y N 397 +TRP NE1 CE2 sing Y N 398 +TRP NE1 HE1 sing N N 399 +TRP CE2 CZ2 sing Y N 400 +TRP CE3 CZ3 doub Y N 401 +TRP CE3 HE3 sing N N 402 +TRP CZ2 CH2 doub Y N 403 +TRP CZ2 HZ2 sing N N 404 +TRP CZ3 CH2 sing Y N 405 +TRP CZ3 HZ3 sing N N 406 +TRP CH2 HH2 sing N N 407 +TRP OXT HXT sing N N 408 +TYR N CA sing N N 409 +TYR N H sing N N 410 +TYR N H2 sing N N 411 +TYR CA C sing N N 412 +TYR CA CB sing N N 413 +TYR CA HA sing N N 414 +TYR C O doub N N 415 +TYR C OXT sing N N 416 +TYR CB CG sing N N 417 +TYR CB HB2 sing N N 418 +TYR CB HB3 sing N N 419 +TYR CG CD1 doub Y N 420 +TYR CG CD2 sing Y N 421 +TYR CD1 CE1 sing Y N 422 +TYR CD1 HD1 sing N N 423 +TYR CD2 CE2 doub Y N 424 +TYR CD2 HD2 sing N N 425 +TYR CE1 CZ doub Y N 426 +TYR CE1 HE1 sing N N 427 +TYR CE2 CZ sing Y N 428 +TYR CE2 HE2 sing N N 429 +TYR CZ OH sing N N 430 +TYR OH HH sing N N 431 +TYR OXT HXT sing N N 432 +VAL N CA sing N N 433 +VAL N H sing N N 434 +VAL N H2 sing N N 435 +VAL CA C sing N N 436 +VAL CA CB sing N N 437 +VAL CA HA sing N N 438 +VAL C O doub N N 439 +VAL C OXT sing N N 440 +VAL CB CG1 sing N N 441 +VAL CB CG2 sing N N 442 +VAL CB HB sing N N 443 +VAL CG1 HG11 sing N N 444 +VAL CG1 HG12 sing N N 445 +VAL CG1 HG13 sing N N 446 +VAL CG2 HG21 sing N N 447 +VAL CG2 HG22 sing N N 448 +VAL CG2 HG23 sing N N 449 +VAL OXT HXT sing N N 450 +# +_pdbx_audit_support.funding_organization 'Polish National Science Centre' +_pdbx_audit_support.country Poland +_pdbx_audit_support.grant_number 2017/26/D/NZ1/00239 +_pdbx_audit_support.ordinal 1 +# +_pdbx_entity_nonpoly.entity_id 3 +_pdbx_entity_nonpoly.name water +_pdbx_entity_nonpoly.comp_id HOH +# +_pdbx_struct_assembly_auth_evidence.id 1 +_pdbx_struct_assembly_auth_evidence.assembly_id 1 +_pdbx_struct_assembly_auth_evidence.experimental_support 'gel filtration' +_pdbx_struct_assembly_auth_evidence.details ? +# +_space_group.name_H-M_alt 'P 2 21 21' +_space_group.name_Hall 'P 2 2ab (z,x,y)' +_space_group.IT_number 18 +_space_group.crystal_system orthorhombic +_space_group.id 1 +# diff --git a/scripts/mutation_zeroshot.py b/scripts/mutation_zeroshot.py new file mode 100644 index 0000000000000000000000000000000000000000..80bbe11130f3019cd305a51c8b13c3837d888594 --- /dev/null +++ b/scripts/mutation_zeroshot.py @@ -0,0 +1,70 @@ +import sys +sys.path.append('.') +import yaml +import argparse + +from tqdm import tqdm +from easydict import EasyDict +from scripts.utils.others import setup_seed +from scripts.utils.module_loader import * + + +def run(config): + # Initialize a model + model = load_model(config.model) + + # Initialize a dataset + data_module = load_dataset(config.dataset) + + # Initialize a trainer + trainer = load_trainer(config) + + # Record results + if config.setting.os_environ.NODE_RANK == 0 and config.setting.out_path is not None: + out_path = config.setting.out_path + out_dir = os.path.dirname(out_path) + if not os.path.exists(out_dir): + os.makedirs(out_dir) + + w = open(config.setting.out_path, 'w') + w.write("dataset\tspearman\n") + + # Save logs for ClinVar benchmark + if config.model.kwargs.get("log_dir", None) is not None: + os.makedirs(config.model.kwargs.log_dir, exist_ok=True) + + for name in tqdm(os.listdir(config.setting.dataset_dir)): + print(name) + path = os.path.join(config.setting.dataset_dir, name) + data_module.test_lmdb = path + result = trainer.test(model=model, datamodule=data_module) + spearman = result[0]['spearman'] + + if config.setting.os_environ.NODE_RANK == 0 and config.setting.out_path is not None: + w.write(f"{name}\t{spearman:.4f}\n") + + +def get_args(): + parser = argparse.ArgumentParser() + parser.add_argument('-c', '--config', help="Running configurations", type=str, required=True) + return parser.parse_args() + + +def main(): + with open(args.config, 'r', encoding='utf-8') as r: + config = EasyDict(yaml.safe_load(r)) + + if config.setting.seed: + setup_seed(config.setting.seed) + + # set os environment variables + for k, v in config.setting.os_environ.items(): + if v is not None and k not in os.environ: + os.environ[k] = str(v) + + run(config) + + +if __name__ == '__main__': + args = get_args() + main() \ No newline at end of file diff --git a/scripts/path_setup.py b/scripts/path_setup.py new file mode 100644 index 0000000000000000000000000000000000000000..bf064602dfbd85649f5680a4236722e5f553c251 --- /dev/null +++ b/scripts/path_setup.py @@ -0,0 +1,3 @@ +import sys +root_dir = __file__.rsplit("/", 1)[0] +sys.path.append(root_dir) \ No newline at end of file diff --git a/scripts/training.py b/scripts/training.py new file mode 100644 index 0000000000000000000000000000000000000000..3c6009878137146e4a027ea607cb7e23b84e642a --- /dev/null +++ b/scripts/training.py @@ -0,0 +1,73 @@ +import sys + +sys.path.append('.') + +import yaml +import argparse + +from easydict import EasyDict +from scripts.utils.others import setup_seed +from scripts.utils.module_loader import * + + +def run(config): + # Initialize a model + model = load_model(config.model) + + # for i, (name, param) in enumerate(model.named_parameters()): + # print(f"{i}: {name}", param.requires_grad, id(param)) + # return + + # Initialize a dataset + data_module = load_dataset(config.dataset) + + # Initialize a trainer + trainer = load_trainer(config) + + # Train and validate + trainer.fit(model=model, datamodule=data_module) + + # Load best model and test performance + if model.save_path is not None: + if config.model.kwargs.get("use_lora", False): + # Load LoRA model + config.model.kwargs.lora_config_path = model.save_path + model = load_model(config.model) + + else: + model.load_checkpoint(model.save_path, load_prev_scheduler=model.load_prev_scheduler) + + trainer.test(model=model, datamodule=data_module) + + +def get_args(): + parser = argparse.ArgumentParser() + parser.add_argument('-c', '--config', help="running configurations", type=str, required=True) + return parser.parse_args() + + +def main(args): + with open(args.config, 'r', encoding='utf-8') as r: + config = EasyDict(yaml.safe_load(r)) + + if config.setting.seed: + setup_seed(config.setting.seed) + + # set os environment variables + for k, v in config.setting.os_environ.items(): + if v is not None and k not in os.environ: + os.environ[k] = str(v) + + elif k in os.environ: + # override the os environment variables + config.setting.os_environ[k] = os.environ[k] + + # Only the root node will print the log + if config.setting.os_environ.NODE_RANK != 0: + config.Trainer.logger = False + + run(config) + + +if __name__ == '__main__': + main(get_args()) \ No newline at end of file diff --git a/scripts/utils/__init__.py b/scripts/utils/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/scripts/utils/constants.py b/scripts/utils/constants.py new file mode 100644 index 0000000000000000000000000000000000000000..ed2736f10e753e47bd0e6018b77fd0aebb143def --- /dev/null +++ b/scripts/utils/constants.py @@ -0,0 +1,32 @@ +import itertools + + +aa_set = {"A", "C", "D", "E", "F", "G", "H", "I", "K", "L", "M", "N", "P", "Q", "R", "S", "T", "V", "W", "Y"} +aa_list = ["A", "C", "D", "E", "F", "G", "H", "I", "K", "L", "M", "N", "P", "Q", "R", "S", "T", "V", "W", "Y"] + +foldseek_seq_vocab = "ACDEFGHIKLMNPQRSTVWY#" +foldseek_struc_vocab = "pynwrqhgdlvtmfsaeikc#" + +struc_unit = "abcdefghijklmnopqrstuvwxyz" + + +def create_vocab(size: int) -> dict: + """ + + Args: + size: Size of the vocabulary + + Returns: + vocab: Vocabulary + """ + + token_len = 1 + while size > len(struc_unit) ** token_len: + token_len += 1 + + vocab = {} + for i, token in enumerate(itertools.product(struc_unit, repeat=token_len)): + vocab[i] = "".join(token) + if len(vocab) == size: + vocab[i+1] = "#" + return vocab \ No newline at end of file diff --git a/scripts/utils/esm_loader.py b/scripts/utils/esm_loader.py new file mode 100644 index 0000000000000000000000000000000000000000..044c486ca32c069ffe1d7f081f711776784eaa87 --- /dev/null +++ b/scripts/utils/esm_loader.py @@ -0,0 +1,72 @@ +import esm +import itertools +import torch + +from esm.model.esm2 import ESM2 +from scripts.utils.constants import foldseek_seq_vocab, foldseek_struc_vocab + + +def load_esm_saprot(path: str): + """ + Load SaProt model of esm version. + Args: + path: path to SaProt model + """ + + # Initialize the alphabet + tokens = ["", "", "", "", ""] + for seq_token, struc_token in itertools.product(foldseek_seq_vocab, foldseek_struc_vocab): + token = seq_token + struc_token + tokens.append(token) + + alphabet = esm.data.Alphabet(standard_toks=tokens, + prepend_toks=[], + append_toks=[], + prepend_bos=True, + append_eos=True, + use_msa=False) + + alphabet.all_toks = alphabet.all_toks[:-2] + alphabet.unique_no_split_tokens = alphabet.all_toks + alphabet.tok_to_idx = {tok: i for i, tok in enumerate(alphabet.all_toks)} + + # Load weights + data = torch.load(path) + weights = data["model"] + config = data["config"] + + # Initialize the model + model = ESM2( + num_layers=config["num_layers"], + embed_dim=config["embed_dim"], + attention_heads=config["attention_heads"], + alphabet=alphabet, + token_dropout=config["token_dropout"], + ) + + load_weights(model, weights) + return model, alphabet + + +def load_weights(model, weights): + model_dict = model.state_dict() + + unused_params = [] + missed_params = list(model_dict.keys()) + + for k, v in weights.items(): + if k in model_dict.keys(): + model_dict[k] = v + missed_params.remove(k) + + else: + unused_params.append(k) + + if len(missed_params) > 0: + print(f"\033[31mSome weights of {type(model).__name__} were not " + f"initialized from the model checkpoint: {missed_params}\033[0m") + + if len(unused_params) > 0: + print(f"\033[31mSome weights of the model checkpoint were not used: {unused_params}\033[0m") + + model.load_state_dict(model_dict) \ No newline at end of file diff --git a/scripts/utils/foldseek_util.py b/scripts/utils/foldseek_util.py new file mode 100644 index 0000000000000000000000000000000000000000..71df8c19f50a86d648a518ba21081f9cf35365f3 --- /dev/null +++ b/scripts/utils/foldseek_util.py @@ -0,0 +1,167 @@ +import os +import time +import json +import numpy as np +import re +import sys + +from Bio.PDB import PDBParser, MMCIFParser + + +sys.path.append(".") + + +# Get structural seqs from pdb file +def get_struc_seq(foldseek, + path, + chains: list = None, + process_id: int = 0, + plddt_mask: bool = "auto", + plddt_threshold: float = 70., + foldseek_verbose: bool = False) -> dict: + """ + + Args: + foldseek: Binary executable file of foldseek + + path: Path to pdb file + + chains: Chains to be extracted from pdb file. If None, all chains will be extracted. + + process_id: Process ID for temporary files. This is used for parallel processing. + + plddt_mask: If True, mask regions with plddt < plddt_threshold. plddt scores are from the pdb file. + + plddt_threshold: Threshold for plddt. If plddt is lower than this value, the structure will be masked. + + foldseek_verbose: If True, foldseek will print verbose messages. + + Returns: + seq_dict: A dict of structural seqs. The keys are chain IDs. The values are tuples of + (seq, struc_seq, combined_seq). + """ + assert os.path.exists(foldseek), f"Foldseek not found: {foldseek}" + assert os.path.exists(path), f"PDB file not found: {path}" + + tmp_save_path = f"get_struc_seq_{process_id}_{time.time()}.tsv" + if foldseek_verbose: + cmd = f"{foldseek} structureto3didescriptor --threads 1 --chain-name-mode 1 \'{path}\' \'{tmp_save_path}\'" + else: + cmd = f"{foldseek} structureto3didescriptor -v 0 --threads 1 --chain-name-mode 1 \'{path}\' \'{tmp_save_path}\'" + os.system(cmd) + + # Check whether the structure is predicted by AlphaFold2 + if plddt_mask == "auto": + with open(path, "r") as r: + plddt_mask = True if "alphafold" in r.read().lower() else False + + seq_dict = {} + name = os.path.basename(path) + with open(tmp_save_path, "r") as r: + for i, line in enumerate(r): + desc, seq, struc_seq = line.split("\t")[:3] + + name_chain = desc.split(" ")[0] + chain = name_chain.replace(name, "").split("_")[-1] + + # Mask low plddt + if plddt_mask: + try: + plddts = extract_plddt(path, chain) + assert len(plddts) == len(struc_seq), f"Length mismatch: {len(plddts)} != {len(struc_seq)}" + + # Mask regions with plddt < threshold + indices = np.where(plddts < plddt_threshold)[0] + np_seq = np.array(list(struc_seq)) + np_seq[indices] = "#" + struc_seq = "".join(np_seq) + + except Exception as e: + print(f"Error: {e}") + print(f"Failed to mask plddt for {name}") + + if chains is None or chain in chains: + if chain not in seq_dict: + combined_seq = "".join([a + b.lower() for a, b in zip(seq, struc_seq)]) + seq_dict[chain] = (seq, struc_seq, combined_seq) + + os.remove(tmp_save_path) + os.remove(tmp_save_path + ".dbtype") + return seq_dict + + +def extract_plddt(pdb_path: str, chain: str) -> np.ndarray: + """ + Extract plddt scores from pdb file. + Args: + pdb_path: Path to pdb file. + + Returns: + plddts: plddt scores. + """ + if pdb_path.endswith(".cif"): + parser = MMCIFParser() + elif pdb_path.endswith(".pdb"): + parser = PDBParser() + else: + raise ValueError("Invalid file format for plddt extraction. Must be '.cif' or '.pdb'.") + + structure = parser.get_structure('protein', pdb_path) + if structure is None or len(structure) == 0: + raise ValueError(f"Failed to parse structure from {pdb_path}") + model = structure[0] + chain = model[chain] + + # Extract plddt scores + plddts = [] + for residue in chain: + residue_plddts = [] + for atom in residue: + plddt = atom.get_bfactor() + residue_plddts.append(plddt) + + plddts.append(np.mean(residue_plddts)) + + plddts = np.array(plddts) + return plddts + + +def transform_pdb_dir(foldseek: str, pdb_dir: str, seq_type: str, save_path: str): + """ + Transform a directory of pdb files into a fasta file. + Args: + foldseek: Binary executable file of foldseek. + + pdb_dir: Directory of pdb files. + + seq_type: Type of sequence to be extracted. Must be "aa" or "foldseek" + + save_path: Path to save the fasta file. + """ + assert os.path.exists(foldseek), f"Foldseek not found: {foldseek}" + assert seq_type in ["aa", "foldseek"], f"seq_type must be 'aa' or 'foldseek'!" + + tmp_save_path = f"get_struc_seq_{time.time()}.tsv" + cmd = f"{foldseek} structureto3didescriptor --chain-name-mode 1 {pdb_dir} {tmp_save_path}" + os.system(cmd) + + with open(tmp_save_path, "r") as r, open(save_path, "w") as w: + for line in r: + protein_id, aa_seq, foldseek_seq = line.strip().split("\t")[:3] + + if seq_type == "aa": + w.write(f">{protein_id}\n{aa_seq}\n") + else: + w.write(f">{protein_id}\n{foldseek_seq.lower()}\n") + + os.remove(tmp_save_path) + os.remove(tmp_save_path + ".dbtype") + + +if __name__ == '__main__': + foldseek = "scripts/bin/foldseek" + # test_path = "/sujin/Datasets/PDB/all/6xtd.cif" + test_path = "/sujin/Datasets/FLIP/meltome/af2_structures/A0A061ACX4.pdb" + plddt_path = "/sujin/Datasets/FLIP/meltome/af2_plddts/A0A061ACX4.json" + res = get_struc_seq(foldseek, test_path, plddt_path=plddt_path, plddt_threshold=70.) + print(res["A"][1].lower()) diff --git a/scripts/utils/generate_lmdb.py b/scripts/utils/generate_lmdb.py new file mode 100644 index 0000000000000000000000000000000000000000..3e32be58428a175ea5fe234a31c4801df9f0dc39 --- /dev/null +++ b/scripts/utils/generate_lmdb.py @@ -0,0 +1,66 @@ +import lmdb +import os + +from tqdm import tqdm +from scripts.utils.others import TimeCounter + + +_10TB = 10995116277760 +_1TB = 1099511627776 +_1GB = 1073741824 + + +# Get length of lmdb +def get_length(lmdb_dir): + env = lmdb.open(lmdb_dir, readonly=True, map_size=_1GB) + operator = env.begin() + + length = int(operator.get('length'.encode()).decode()) + + env.close() + return length + + +# dump dict to lmdb +def dump_lmdb(data_dict, lmdb_dir, verbose=True): + os.makedirs(lmdb_dir, exist_ok=True) + + # open lmdb + env = lmdb.open(lmdb_dir, map_size=_10TB) + + with env.begin(write=True) as operator: + if verbose: + iter_dict = tqdm(data_dict.items(), desc="Dumping data...") + else: + iter_dict = data_dict.items() + + for k, v in iter_dict: + operator.put(key=str(k).encode(), value=str(v).encode()) + + env.close() + + +# Dump jsonl to lmdb +def jsonl2lmdb(jsonl_path, lmdb_dir): + os.makedirs(lmdb_dir, exist_ok=True) + + # open lmdb + env = lmdb.open(lmdb_dir, map_size=_10TB) + + with env.begin(write=True) as operator: + with TimeCounter("Loading data..."): + with open(jsonl_path, 'r', encoding='utf-8') as r: + cnt = 0 + for line in tqdm(r, desc="Parsing jsonl..."): + operator.put(key=str(cnt).encode(), value=line.encode()) + cnt += 1 + + info = "Keys are as follows:\n" \ + " info: decription of dataset\n" \ + " length: length of data\n" \ + " 0 ~ length-1: index of each data\n" + + operator.put(key='info'.encode(), value=info.encode()) + operator.put(key='length'.encode(), value=str(cnt).encode()) + + env.close() \ No newline at end of file diff --git a/scripts/utils/lr_scheduler.py b/scripts/utils/lr_scheduler.py new file mode 100644 index 0000000000000000000000000000000000000000..dc9c9ae6edbd0ddf7f09ec586e364de9f8d2b591 --- /dev/null +++ b/scripts/utils/lr_scheduler.py @@ -0,0 +1,65 @@ +import torch + + +from torch.optim.lr_scheduler import _LRScheduler + + +class Esm2LRScheduler(torch.optim.lr_scheduler._LRScheduler): + """ + This is an implementation of ESM2's learning rate scheduler. + """ + + def __init__(self, + optimizer, + last_epoch: int = -1, + verbose: bool = False, + init_lr: float = 0., + max_lr: float = 4e-4, + final_lr: float = 4e-5, + warmup_steps: int = 2000, + start_decay_after_n_steps: int = 500000, + end_decay_after_n_steps: int = 5000000, + on_use: bool = True, + ): + + self.init_lr = init_lr + self.max_lr = max_lr + self.final_lr = final_lr + self.warmup_steps = warmup_steps + self.start_decay_after_n_steps = start_decay_after_n_steps + self.end_decay_after_n_steps = end_decay_after_n_steps + self.on_use = on_use + super(Esm2LRScheduler, self).__init__(optimizer, last_epoch, verbose) + + def state_dict(self): + state_dict = {k: v for k, v in self.__dict__.items() if k not in ["optimizer"]} + return state_dict + + def load_state_dict(self, state_dict): + self.__dict__.update(state_dict) + + def get_lr(self): + if not self._get_lr_called_within_step: + raise RuntimeError( + "To get the last learning rate computed by the scheduler, use " + "get_last_lr()" + ) + + step_no = self.last_epoch + if not self.on_use: + return [base_lr for base_lr in self.base_lrs] + + if step_no <= self.warmup_steps: + lr = self.init_lr + step_no / self.warmup_steps * (self.max_lr - self.init_lr) + + elif step_no <= self.start_decay_after_n_steps: + lr = self.max_lr + + elif step_no <= self.end_decay_after_n_steps: + portion = (step_no - self.start_decay_after_n_steps) / (self.end_decay_after_n_steps - self.start_decay_after_n_steps) + lr = self.max_lr - portion * (self.max_lr - self.final_lr) + + else: + lr = self.final_lr + + return [lr for group in self.optimizer.param_groups] \ No newline at end of file diff --git a/scripts/utils/metrics.py b/scripts/utils/metrics.py new file mode 100644 index 0000000000000000000000000000000000000000..3790e04122c3e438ce2e2e1cd230b3509f4b477e --- /dev/null +++ b/scripts/utils/metrics.py @@ -0,0 +1,40 @@ +import torch + + +def count_f1_max(pred, target): + """ + F1 score with the optimal threshold, Copied from TorchDrug. + + This function first enumerates all possible thresholds for deciding positive and negative + samples, and then pick the threshold with the maximal F1 score. + + Parameters: + pred (Tensor): predictions of shape :math:`(B, N)` + target (Tensor): binary targets of shape :math:`(B, N)` + """ + + order = pred.argsort(descending=True, dim=1) + target = target.gather(1, order) + precision = target.cumsum(1) / torch.ones_like(target).cumsum(1) + recall = target.cumsum(1) / (target.sum(1, keepdim=True) + 1e-10) + is_start = torch.zeros_like(target).bool() + is_start[:, 0] = 1 + is_start = torch.scatter(is_start, 1, order, is_start) + + all_order = pred.flatten().argsort(descending=True) + order = order + torch.arange(order.shape[0], device=order.device).unsqueeze(1) * order.shape[1] + order = order.flatten() + inv_order = torch.zeros_like(order) + inv_order[order] = torch.arange(order.shape[0], device=order.device) + is_start = is_start.flatten()[all_order] + all_order = inv_order[all_order] + precision = precision.flatten() + recall = recall.flatten() + all_precision = precision[all_order] - \ + torch.where(is_start, torch.zeros_like(precision), precision[all_order - 1]) + all_precision = all_precision.cumsum(0) / is_start.cumsum(0) + all_recall = recall[all_order] - \ + torch.where(is_start, torch.zeros_like(recall), recall[all_order - 1]) + all_recall = all_recall.cumsum(0) / pred.shape[0] + all_f1 = 2 * all_precision * all_recall / (all_precision + all_recall + 1e-10) + return all_f1.max() \ No newline at end of file diff --git a/scripts/utils/module_loader.py b/scripts/utils/module_loader.py new file mode 100644 index 0000000000000000000000000000000000000000..e0c912d850bc68e5ae072ebd5a2a3908aca44b40 --- /dev/null +++ b/scripts/utils/module_loader.py @@ -0,0 +1,86 @@ +import os +import copy +import pytorch_lightning as pl +import datetime +import wandb + +from pytorch_lightning.loggers import WandbLogger +from model.model_interface import ModelInterface +from scripts.dataset.data_interface import DataInterface +from pytorch_lightning.strategies import DDPStrategy + + +def load_wandb(config): + # initialize wandb + wandb_config = config.setting.wandb_config + wandb_logger = WandbLogger(project=wandb_config.project, config=config, + name=wandb_config.name, + settings=wandb.Settings(start_method='fork')) + + return wandb_logger + + +def load_model(config): + # initialize model + model_config = copy.deepcopy(config) + kwargs = model_config.pop('kwargs') + model_config.update(kwargs) + return ModelInterface.init_model(**model_config) + + +def load_dataset(config): + # initialize dataset + dataset_config = copy.deepcopy(config) + kwargs = dataset_config.pop('kwargs') + dataset_config.update(kwargs) + return DataInterface.init_dataset(**dataset_config) + + +# def load_plugins(): +# config = get_config() +# # initialize plugins +# plugins = [] +# +# if "Trainer_plugin" not in config.keys(): +# return plugins +# +# if not config.Trainer.logger: +# if hasattr(config.Trainer_plugin, "LearningRateMonitor"): +# config.Trainer_plugin.pop("LearningRateMonitor", None) +# +# if not config.Trainer.enable_checkpointing: +# if hasattr(config.Trainer_plugin, "ModelCheckpoint"): +# config.Trainer_plugin.pop("ModelCheckpoint", None) +# +# for plugin, kwargs in config.Trainer_plugin.items(): +# plugins.append(eval(plugin)(**kwargs)) +# +# return plugins + + +# Initialize strategy +def load_strategy(config): + config = copy.deepcopy(config) + if "timeout" in config.keys(): + timeout = int(config.pop('timeout')) + config["timeout"] = datetime.timedelta(seconds=timeout) + + return DDPStrategy(**config) + + +# Initialize a pytorch lightning trainer +def load_trainer(config): + trainer_config = copy.deepcopy(config.Trainer) + + # Initialize wandb + if trainer_config.logger: + trainer_config.logger = load_wandb(config) + else: + trainer_config.logger = False + + # Initialize plugins + # plugins = load_plugins() + + # Initialize strategy + strategy = load_strategy(trainer_config.pop('strategy')) + return pl.Trainer(**trainer_config, strategy=strategy, callbacks=[]) diff --git a/scripts/utils/others.py b/scripts/utils/others.py new file mode 100644 index 0000000000000000000000000000000000000000..083dee8f8d0ccefcf4757d8a5e2e050f9fd6b8c7 --- /dev/null +++ b/scripts/utils/others.py @@ -0,0 +1,69 @@ +import torch +import numpy as np +import random +import time +import re + + +from tqdm import tqdm +from Bio import SeqIO + + +# compute running time by 'with' grammar +class TimeCounter: + def __init__(self, text): + self.text = text + + def __enter__(self): + self.start = time.time() + print(self.text, flush=True) + + def __exit__(self, exc_type, exc_val, exc_tb): + end = time.time() + t = end - self.start + print(f"\nFinished. The time is {t:.2f}s.\n", flush=True) + + +def progress_bar(now: int, total: int, desc: str = '', end='\n'): + length = 50 + now = now if now <= total else total + num = now * length // total + progress_bar = '[' + '#' * num + '_' * (length - num) + ']' + display = f'{desc:<10} {progress_bar} {int(now/total*100):02d}% {now}/{total}' + + print(f'\r\033[31m{display}\033[0m', end=end, flush=True) + + +def setup_seed(seed): + torch.manual_seed(seed) + torch.cuda.manual_seed_all(seed) + np.random.seed(seed) + random.seed(seed) + torch.backends.cudnn.deterministic = True + + +def random_seed(): + torch.seed() + torch.cuda.seed() + np.random.seed() + random.seed() + torch.backends.cudnn.deterministic = False + + +def a3m_formalize(input, output, keep_gap=True): + with open(output, 'w') as w: + for record in SeqIO.parse(input, 'fasta'): + desc = record.description + if keep_gap: + seq = re.sub(r"[a-z]", "", str(record.seq)) + else: + seq = re.sub(r"[a-z-]", "", str(record.seq)) + w.write(f">{desc}\n{seq}\n") + + +def merge_file(file_list: list, save_path: str): + with open(save_path, 'w') as w: + for i, file in enumerate(file_list): + with open(file, 'r') as r: + for line in tqdm(r, f"Merging {file}... ({i+1}/{len(file_list)})"): + w.write(line) \ No newline at end of file diff --git a/weight/README.md b/weight/README.md new file mode 100644 index 0000000000000000000000000000000000000000..91e6f43546dbbe9b4ef9920258604804b6134616 --- /dev/null +++ b/weight/README.md @@ -0,0 +1 @@ +Place the huggingface version of SaProt model here \ No newline at end of file