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- .gitattributes +50 -0
- 4dru_ligand_native_298/MCpath1.xyz +9 -0
- 4dru_ligand_native_298/MCpath10.xyz +59 -0
- 4dru_ligand_native_298/MCpath11.xyz +103 -0
- 4dru_ligand_native_298/MCpath12.xyz +6 -0
- 4dru_ligand_native_298/MCpath13.xyz +13 -0
- 4dru_ligand_native_298/MCpath14.xyz +14 -0
- 4dru_ligand_native_298/MCpath15.xyz +49 -0
- 4dru_ligand_native_298/MCpath16.xyz +32 -0
- 4dru_ligand_native_298/MCpath17.xyz +108 -0
- 4dru_ligand_native_298/MCpath18.xyz +31 -0
- 4dru_ligand_native_298/MCpath19.xyz +69 -0
- 4dru_ligand_native_298/MCpath2.xyz +18 -0
- 4dru_ligand_native_298/MCpath20.xyz +20 -0
- 4dru_ligand_native_298/MCpath21.xyz +23 -0
- 4dru_ligand_native_298/MCpath22.xyz +39 -0
- 4dru_ligand_native_298/MCpath23.xyz +41 -0
- 4dru_ligand_native_298/MCpath24.xyz +126 -0
- 4dru_ligand_native_298/MCpath25.xyz +234 -0
- 4dru_ligand_native_298/MCpath26.xyz +95 -0
- 4dru_ligand_native_298/MCpath27.xyz +22 -0
- 4dru_ligand_native_298/MCpath28.xyz +26 -0
- 4dru_ligand_native_298/MCpath29.xyz +39 -0
- 4dru_ligand_native_298/MCpath3.xyz +14 -0
- 4dru_ligand_native_298/MCpath30.xyz +91 -0
- 4dru_ligand_native_298/MCpath31.xyz +30 -0
- 4dru_ligand_native_298/MCpath32.xyz +44 -0
- 4dru_ligand_native_298/MCpath33.xyz +33 -0
- 4dru_ligand_native_298/MCpath34.xyz +15 -0
- 4dru_ligand_native_298/MCpath35.xyz +21 -0
- 4dru_ligand_native_298/MCpath36.xyz +71 -0
- 4dru_ligand_native_298/MCpath37.xyz +28 -0
- 4dru_ligand_native_298/MCpath38.xyz +13 -0
- 4dru_ligand_native_298/MCpath39.xyz +110 -0
- 4dru_ligand_native_298/MCpath4.xyz +58 -0
- 4dru_ligand_native_298/MCpath40.xyz +25 -0
- 4dru_ligand_native_298/MCpath41.xyz +20 -0
- 4dru_ligand_native_298/MCpath42.xyz +49 -0
- 4dru_ligand_native_298/MCpath43.xyz +61 -0
- 4dru_ligand_native_298/MCpath44.xyz +48 -0
- 4dru_ligand_native_298/MCpath45.xyz +17 -0
- 4dru_ligand_native_298/MCpath46.xyz +38 -0
- 4dru_ligand_native_298/MCpath47.xyz +68 -0
- 4dru_ligand_native_298/MCpath48.xyz +69 -0
- 4dru_ligand_native_298/MCpath49.xyz +40 -0
- 4dru_ligand_native_298/MCpath5.xyz +111 -0
- 4dru_ligand_native_298/MCpath50.xyz +33 -0
- 4dru_ligand_native_298/MCpath6.xyz +24 -0
- 4dru_ligand_native_298/MCpath7.xyz +38 -0
- 4dru_ligand_native_298/MCpath8.xyz +196 -0
.gitattributes
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| 5069 |
2e27_ligand_native_112/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_native_185/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
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2e27_ligand_native_112/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_native_185/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
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3utu_ligand_native_185/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
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4dru_ligand_native_298/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
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4dru_ligand_native_298/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
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4dru_ligand_native_298/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
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4dru_ligand_native_298/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
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4dru_ligand_native_298/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
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4dru_ligand_native_298/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
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4dru_ligand_native_298/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
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4dru_ligand_native_298/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
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4dru_ligand_native_298/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
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4dru_ligand_native_298/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
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4dru_ligand_native_298/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
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4dru_ligand_native_298/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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4dru_ligand_native_298/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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4dru_ligand_native_298/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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4dru_ligand_native_298/MCpath1.xyz
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4dru_ligand_native_298/MCpath10.xyz
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S 49.5806 41.4130 37.4801
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S 49.7238 41.3521 37.3846
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S 49.7703 41.3993 37.2610
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4dru_ligand_native_298/MCpath11.xyz
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S 49.3542 41.6635 37.6118
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S 49.6626 41.4079 37.4082
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S 49.7584 41.3945 37.4411
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S 49.7916 41.4207 37.4621
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| 21 |
+
S 49.7403 41.5485 37.3061
|
| 22 |
+
S 49.7981 41.4480 37.3577
|
| 23 |
+
S 49.8643 41.4073 37.4412
|
| 24 |
+
S 49.8095 41.4324 37.5248
|
| 25 |
+
S 49.7453 41.5590 37.5414
|
| 26 |
+
S 49.7562 41.6953 37.5121
|
| 27 |
+
S 49.7100 41.7568 37.6150
|
| 28 |
+
S 49.7116 41.8298 37.6678
|
| 29 |
+
S 49.7057 41.8434 37.6108
|
| 30 |
+
S 49.6391 41.8140 37.5162
|
| 31 |
+
S 49.5991 41.7368 37.4821
|
| 32 |
+
S 49.5333 41.6149 37.5766
|
| 33 |
+
S 49.4079 41.5319 37.6388
|
| 34 |
+
S 49.3795 41.4685 37.6184
|
| 35 |
+
S 49.3892 41.4512 37.5976
|
| 36 |
+
S 49.4314 41.4629 37.5851
|
| 37 |
+
S 49.4593 41.4667 37.5525
|
| 38 |
+
S 49.4482 41.5252 37.4380
|
| 39 |
+
S 49.4011 41.5995 37.4113
|
| 40 |
+
S 49.3475 41.6410 37.5055
|
| 41 |
+
S 49.4065 41.6205 37.6478
|
| 42 |
+
S 49.4638 41.6489 37.6873
|
| 43 |
+
S 49.4816 41.6833 37.6691
|
| 44 |
+
S 49.5136 41.6405 37.7217
|
| 45 |
+
S 49.5539 41.6461 37.6923
|
| 46 |
+
S 49.6363 41.6331 37.5897
|
| 47 |
+
S 49.6619 41.5653 37.5081
|
| 48 |
+
S 49.5758 41.4931 37.5224
|
| 49 |
+
S 49.5511 41.4146 37.5966
|
| 50 |
+
S 49.5441 41.4252 37.5846
|
| 51 |
+
S 49.5572 41.4801 37.5486
|
| 52 |
+
S 49.6468 41.5311 37.5148
|
| 53 |
+
S 49.7408 41.5067 37.4356
|
| 54 |
+
S 49.7261 41.4530 37.3783
|
| 55 |
+
S 49.7838 41.4653 37.4117
|
| 56 |
+
S 49.8789 41.5180 37.4388
|
| 57 |
+
S 49.9035 41.6010 37.4278
|
| 58 |
+
S 49.9098 41.6822 37.3928
|
| 59 |
+
S 49.9121 41.6812 37.3681
|
| 60 |
+
S 49.8338 41.6099 37.4383
|
| 61 |
+
S 49.7523 41.5089 37.5478
|
| 62 |
+
S 49.6744 41.5040 37.5140
|
| 63 |
+
S 49.6673 41.4889 37.3833
|
| 64 |
+
S 49.6717 41.5288 37.3233
|
| 65 |
+
S 49.6480 41.5233 37.3527
|
| 66 |
+
S 49.6422 41.4468 37.4373
|
| 67 |
+
S 49.6978 41.4047 37.5090
|
| 68 |
+
S 49.7080 41.3688 37.5927
|
| 69 |
+
S 49.7431 41.3687 37.6516
|
| 70 |
+
S 49.7515 41.4064 37.6868
|
| 71 |
+
S 49.7131 41.4196 37.6955
|
| 72 |
+
S 49.6234 41.4535 37.7054
|
| 73 |
+
S 49.5385 41.4947 37.6412
|
| 74 |
+
S 49.4967 41.5509 37.5673
|
| 75 |
+
S 49.4235 41.6081 37.5079
|
| 76 |
+
S 49.3412 41.6066 37.5048
|
| 77 |
+
S 49.3528 41.5517 37.5680
|
| 78 |
+
S 49.4036 41.5096 37.5764
|
| 79 |
+
S 49.4604 41.4786 37.5631
|
| 80 |
+
S 49.4828 41.4900 37.6022
|
| 81 |
+
S 49.4096 41.5056 37.6215
|
| 82 |
+
S 49.4115 41.4390 37.5668
|
| 83 |
+
S 49.4260 41.3999 37.5083
|
| 84 |
+
S 49.3815 41.3718 37.4656
|
| 85 |
+
S 49.3597 41.3790 37.4266
|
| 86 |
+
S 49.3552 41.3737 37.4365
|
| 87 |
+
S 49.2805 41.3417 37.4454
|
| 88 |
+
S 49.2542 41.3634 37.4456
|
| 89 |
+
S 49.2230 41.3716 37.5343
|
| 90 |
+
S 49.1952 41.3758 37.6141
|
| 91 |
+
S 49.2530 41.4252 37.6404
|
| 92 |
+
S 49.3572 41.4790 37.6169
|
| 93 |
+
S 49.4515 41.4114 37.6779
|
| 94 |
+
S 49.4706 41.3814 37.7031
|
| 95 |
+
S 49.4992 41.4308 37.6687
|
| 96 |
+
S 49.5148 41.5265 37.5643
|
| 97 |
+
S 49.5885 41.5838 37.5443
|
| 98 |
+
S 49.6255 41.5655 37.5758
|
| 99 |
+
S 49.6955 41.4881 37.4611
|
| 100 |
+
S 49.7337 41.4407 37.3110
|
| 101 |
+
S 49.7518 41.4281 37.2599
|
| 102 |
+
S 49.7348 41.4032 37.2696
|
| 103 |
+
S 49.7703 41.4326 37.1116
|
4dru_ligand_native_298/MCpath12.xyz
ADDED
|
@@ -0,0 +1,6 @@
|
|
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|
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|
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|
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|
|
|
|
| 1 |
+
4
|
| 2 |
+
4
|
| 3 |
+
S 49.5689 41.8702 37.4666
|
| 4 |
+
S 49.5497 41.8941 37.4479
|
| 5 |
+
S 49.4972 41.9060 37.3570
|
| 6 |
+
S 49.4590 41.8414 37.2614
|
4dru_ligand_native_298/MCpath13.xyz
ADDED
|
@@ -0,0 +1,13 @@
|
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|
|
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|
| 1 |
+
11
|
| 2 |
+
11
|
| 3 |
+
S 49.2994 41.6077 37.4804
|
| 4 |
+
S 49.3466 41.6059 37.4154
|
| 5 |
+
S 49.3078 41.6674 37.3982
|
| 6 |
+
S 49.3176 41.7472 37.3462
|
| 7 |
+
S 49.3863 41.7925 37.3320
|
| 8 |
+
S 49.4127 41.7280 37.4162
|
| 9 |
+
S 49.4703 41.6798 37.4948
|
| 10 |
+
S 49.5052 41.6551 37.5010
|
| 11 |
+
S 49.4344 41.5648 37.4274
|
| 12 |
+
S 49.3660 41.4731 37.3206
|
| 13 |
+
S 49.3605 41.4316 37.2243
|
4dru_ligand_native_298/MCpath14.xyz
ADDED
|
@@ -0,0 +1,14 @@
|
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|
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|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
| 1 |
+
12
|
| 2 |
+
12
|
| 3 |
+
S 49.4009 41.6610 37.4947
|
| 4 |
+
S 49.4093 41.6940 37.5389
|
| 5 |
+
S 49.4007 41.7300 37.6106
|
| 6 |
+
S 49.3593 41.8060 37.6912
|
| 7 |
+
S 49.3619 41.9067 37.7367
|
| 8 |
+
S 49.3827 41.9436 37.7063
|
| 9 |
+
S 49.4387 41.9219 37.6050
|
| 10 |
+
S 49.4896 41.8115 37.4574
|
| 11 |
+
S 49.5649 41.6786 37.3628
|
| 12 |
+
S 49.5956 41.5491 37.3452
|
| 13 |
+
S 49.5887 41.4668 37.3065
|
| 14 |
+
S 49.5490 41.4546 37.2119
|
4dru_ligand_native_298/MCpath15.xyz
ADDED
|
@@ -0,0 +1,49 @@
|
|
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|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
| 1 |
+
47
|
| 2 |
+
47
|
| 3 |
+
S 49.5232 41.8986 37.6313
|
| 4 |
+
S 49.4556 41.9044 37.5986
|
| 5 |
+
S 49.4502 41.9006 37.5610
|
| 6 |
+
S 49.4891 41.9030 37.5181
|
| 7 |
+
S 49.4635 41.9230 37.4764
|
| 8 |
+
S 49.4162 41.8992 37.4366
|
| 9 |
+
S 49.3647 41.8384 37.3952
|
| 10 |
+
S 49.3528 41.7456 37.4070
|
| 11 |
+
S 49.3723 41.6409 37.4446
|
| 12 |
+
S 49.3910 41.5821 37.5200
|
| 13 |
+
S 49.4902 41.5266 37.6075
|
| 14 |
+
S 49.5815 41.4928 37.7386
|
| 15 |
+
S 49.5725 41.5196 37.7910
|
| 16 |
+
S 49.5714 41.5212 37.7621
|
| 17 |
+
S 49.5193 41.4757 37.7160
|
| 18 |
+
S 49.4270 41.4517 37.6796
|
| 19 |
+
S 49.3686 41.4385 37.6466
|
| 20 |
+
S 49.3787 41.4920 37.5890
|
| 21 |
+
S 49.4449 41.5151 37.5393
|
| 22 |
+
S 49.5325 41.4511 37.5218
|
| 23 |
+
S 49.5093 41.3879 37.5506
|
| 24 |
+
S 49.4882 41.3849 37.4778
|
| 25 |
+
S 49.4628 41.4065 37.4144
|
| 26 |
+
S 49.4485 41.4157 37.3119
|
| 27 |
+
S 49.4186 41.4007 37.2752
|
| 28 |
+
S 49.5215 41.3463 37.3543
|
| 29 |
+
S 49.5378 41.3394 37.3944
|
| 30 |
+
S 49.5531 41.4143 37.3578
|
| 31 |
+
S 49.5576 41.4224 37.3024
|
| 32 |
+
S 49.5846 41.3975 37.3087
|
| 33 |
+
S 49.6236 41.3925 37.3272
|
| 34 |
+
S 49.6001 41.4319 37.3705
|
| 35 |
+
S 49.5999 41.4911 37.4235
|
| 36 |
+
S 49.6131 41.5725 37.4240
|
| 37 |
+
S 49.6197 41.6235 37.3116
|
| 38 |
+
S 49.6569 41.5774 37.2627
|
| 39 |
+
S 49.6748 41.4500 37.3179
|
| 40 |
+
S 49.7260 41.3737 37.4098
|
| 41 |
+
S 49.7428 41.2966 37.5003
|
| 42 |
+
S 49.7743 41.1990 37.5196
|
| 43 |
+
S 49.8202 40.9530 37.4724
|
| 44 |
+
S 49.8927 40.5901 37.4738
|
| 45 |
+
S 49.9442 40.2220 37.4803
|
| 46 |
+
S 49.9042 39.9395 37.4252
|
| 47 |
+
S 49.8407 39.7457 37.3803
|
| 48 |
+
S 49.8107 39.6380 37.3236
|
| 49 |
+
S 49.8294 39.6300 37.2481
|
4dru_ligand_native_298/MCpath16.xyz
ADDED
|
@@ -0,0 +1,32 @@
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|
|
|
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|
| 1 |
+
30
|
| 2 |
+
30
|
| 3 |
+
S 49.5939 41.8321 37.5822
|
| 4 |
+
S 49.5177 41.7539 37.5633
|
| 5 |
+
S 49.4653 41.6893 37.5355
|
| 6 |
+
S 49.3883 41.6791 37.5813
|
| 7 |
+
S 49.3973 41.7199 37.6420
|
| 8 |
+
S 49.4521 41.7550 37.6425
|
| 9 |
+
S 49.4820 41.7459 37.6182
|
| 10 |
+
S 49.4241 41.6724 37.5142
|
| 11 |
+
S 49.3829 41.6014 37.4556
|
| 12 |
+
S 49.4421 41.5480 37.3761
|
| 13 |
+
S 49.3995 41.5352 37.3859
|
| 14 |
+
S 49.3573 41.5390 37.4482
|
| 15 |
+
S 49.4042 41.6339 37.4672
|
| 16 |
+
S 49.4133 41.6714 37.4590
|
| 17 |
+
S 49.4379 41.7298 37.4391
|
| 18 |
+
S 49.4258 41.7606 37.4679
|
| 19 |
+
S 49.3617 41.7148 37.5230
|
| 20 |
+
S 49.3536 41.7316 37.5110
|
| 21 |
+
S 49.3574 41.6917 37.5510
|
| 22 |
+
S 49.4578 41.6720 37.5730
|
| 23 |
+
S 49.4554 41.6168 37.6456
|
| 24 |
+
S 49.3650 41.5767 37.7027
|
| 25 |
+
S 49.3431 41.6077 37.6715
|
| 26 |
+
S 49.3845 41.5704 37.6148
|
| 27 |
+
S 49.4729 41.5623 37.5257
|
| 28 |
+
S 49.5868 41.5177 37.3926
|
| 29 |
+
S 49.7170 41.5064 37.3319
|
| 30 |
+
S 49.7702 41.4641 37.3044
|
| 31 |
+
S 49.7909 41.4608 37.2866
|
| 32 |
+
S 49.8463 41.5206 37.1912
|
4dru_ligand_native_298/MCpath17.xyz
ADDED
|
@@ -0,0 +1,108 @@
|
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|
| 1 |
+
106
|
| 2 |
+
106
|
| 3 |
+
S 49.3783 41.7825 37.7031
|
| 4 |
+
S 49.3733 41.8036 37.6001
|
| 5 |
+
S 49.3958 41.7236 37.4881
|
| 6 |
+
S 49.3636 41.6556 37.3946
|
| 7 |
+
S 49.2870 41.6360 37.3055
|
| 8 |
+
S 49.2453 41.6300 37.2611
|
| 9 |
+
S 49.1758 41.5879 37.3103
|
| 10 |
+
S 49.2171 41.5410 37.3783
|
| 11 |
+
S 49.2663 41.5709 37.3930
|
| 12 |
+
S 49.3349 41.6204 37.4677
|
| 13 |
+
S 49.4643 41.6789 37.5748
|
| 14 |
+
S 49.5097 41.7551 37.5537
|
| 15 |
+
S 49.5386 41.7698 37.5887
|
| 16 |
+
S 49.5422 41.7371 37.6439
|
| 17 |
+
S 49.5659 41.6398 37.6534
|
| 18 |
+
S 49.5693 41.6166 37.5902
|
| 19 |
+
S 49.5651 41.6234 37.4627
|
| 20 |
+
S 49.5975 41.6171 37.4519
|
| 21 |
+
S 49.6429 41.6565 37.4336
|
| 22 |
+
S 49.6886 41.7052 37.3504
|
| 23 |
+
S 49.6683 41.7275 37.3271
|
| 24 |
+
S 49.6473 41.6216 37.3876
|
| 25 |
+
S 49.7101 41.4779 37.3587
|
| 26 |
+
S 49.7887 41.4156 37.3417
|
| 27 |
+
S 49.7362 41.4155 37.3784
|
| 28 |
+
S 49.6515 41.5279 37.4030
|
| 29 |
+
S 49.5904 41.6540 37.4302
|
| 30 |
+
S 49.5316 41.7026 37.4801
|
| 31 |
+
S 49.5496 41.6869 37.4280
|
| 32 |
+
S 49.5725 41.6395 37.3761
|
| 33 |
+
S 49.4763 41.6389 37.4287
|
| 34 |
+
S 49.4104 41.7138 37.4720
|
| 35 |
+
S 49.4683 41.7341 37.5461
|
| 36 |
+
S 49.5670 41.7079 37.6629
|
| 37 |
+
S 49.6179 41.6426 37.7318
|
| 38 |
+
S 49.6288 41.6326 37.7323
|
| 39 |
+
S 49.5852 41.6208 37.7282
|
| 40 |
+
S 49.4998 41.5903 37.6647
|
| 41 |
+
S 49.4797 41.5379 37.4895
|
| 42 |
+
S 49.4151 41.4625 37.4391
|
| 43 |
+
S 49.4340 41.4541 37.4548
|
| 44 |
+
S 49.5026 41.4998 37.4832
|
| 45 |
+
S 49.6418 41.5720 37.5526
|
| 46 |
+
S 49.8191 41.6580 37.5491
|
| 47 |
+
S 49.9356 41.7479 37.5482
|
| 48 |
+
S 49.9916 41.7946 37.5200
|
| 49 |
+
S 49.9708 41.7628 37.4680
|
| 50 |
+
S 49.9161 41.6498 37.4787
|
| 51 |
+
S 49.8403 41.4868 37.5994
|
| 52 |
+
S 49.7703 41.3289 37.6281
|
| 53 |
+
S 49.7097 41.2131 37.4526
|
| 54 |
+
S 49.6880 41.0432 37.3536
|
| 55 |
+
S 49.7428 40.7472 37.3287
|
| 56 |
+
S 49.8243 40.4657 37.3780
|
| 57 |
+
S 49.9546 40.1159 37.4065
|
| 58 |
+
S 50.0527 39.8640 37.3832
|
| 59 |
+
S 50.0876 39.8795 37.2977
|
| 60 |
+
S 50.2016 39.9392 37.2600
|
| 61 |
+
S 50.3096 39.9803 37.2601
|
| 62 |
+
S 50.3424 40.0737 37.2295
|
| 63 |
+
S 50.2571 40.1157 37.1356
|
| 64 |
+
S 50.1729 40.1882 36.9646
|
| 65 |
+
S 50.1776 40.2950 36.7903
|
| 66 |
+
S 50.3411 40.3493 36.6473
|
| 67 |
+
S 50.5253 40.3524 36.5476
|
| 68 |
+
S 50.7493 40.3037 36.4645
|
| 69 |
+
S 51.0232 40.2458 36.3540
|
| 70 |
+
S 51.3132 40.2315 36.2783
|
| 71 |
+
S 51.4833 40.3480 36.3449
|
| 72 |
+
S 51.5128 40.4944 36.5330
|
| 73 |
+
S 51.6221 40.7226 36.7599
|
| 74 |
+
S 51.7465 40.9624 36.8922
|
| 75 |
+
S 51.8534 41.0898 36.9269
|
| 76 |
+
S 51.8866 41.1646 36.9238
|
| 77 |
+
S 51.9441 41.1444 36.9088
|
| 78 |
+
S 52.0178 41.1699 36.8789
|
| 79 |
+
S 52.0875 41.2133 36.8671
|
| 80 |
+
S 52.0435 41.2409 36.8202
|
| 81 |
+
S 51.9368 41.3433 36.7951
|
| 82 |
+
S 51.8467 41.5319 36.7757
|
| 83 |
+
S 51.8155 41.7204 36.7585
|
| 84 |
+
S 51.7873 41.9097 36.7335
|
| 85 |
+
S 51.8018 41.9858 36.6818
|
| 86 |
+
S 51.8087 42.0496 36.5670
|
| 87 |
+
S 51.8159 42.1419 36.4540
|
| 88 |
+
S 51.8161 42.2701 36.2804
|
| 89 |
+
S 51.7357 42.3264 36.0890
|
| 90 |
+
S 51.6935 42.3536 35.8942
|
| 91 |
+
S 51.5889 42.4155 35.7879
|
| 92 |
+
S 51.5361 42.4287 35.7278
|
| 93 |
+
S 51.5127 42.4516 35.6461
|
| 94 |
+
S 51.4444 42.5205 35.6462
|
| 95 |
+
S 51.2756 42.6194 35.6242
|
| 96 |
+
S 51.0968 42.5687 35.6154
|
| 97 |
+
S 50.8918 42.5184 35.5979
|
| 98 |
+
S 50.7283 42.4763 35.6064
|
| 99 |
+
S 50.6704 42.4464 35.5762
|
| 100 |
+
S 50.6455 42.4717 35.4756
|
| 101 |
+
S 50.6030 42.4658 35.4358
|
| 102 |
+
S 50.5791 42.4806 35.4821
|
| 103 |
+
S 50.5305 42.5118 35.5020
|
| 104 |
+
S 50.5113 42.5631 35.5365
|
| 105 |
+
S 50.5622 42.5890 35.5516
|
| 106 |
+
S 50.5492 42.6430 35.4808
|
| 107 |
+
S 50.5267 42.7070 35.3469
|
| 108 |
+
S 50.5251 42.7174 35.2537
|
4dru_ligand_native_298/MCpath18.xyz
ADDED
|
@@ -0,0 +1,31 @@
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|
| 1 |
+
29
|
| 2 |
+
29
|
| 3 |
+
S 49.5187 41.8304 37.6144
|
| 4 |
+
S 49.4930 41.8602 37.6110
|
| 5 |
+
S 49.5039 41.8657 37.5823
|
| 6 |
+
S 49.4999 41.8512 37.5392
|
| 7 |
+
S 49.4736 41.8278 37.5229
|
| 8 |
+
S 49.4601 41.8353 37.5565
|
| 9 |
+
S 49.4820 41.7914 37.5503
|
| 10 |
+
S 49.4946 41.7344 37.5211
|
| 11 |
+
S 49.5070 41.7057 37.5218
|
| 12 |
+
S 49.5064 41.6862 37.5711
|
| 13 |
+
S 49.5265 41.7241 37.5584
|
| 14 |
+
S 49.6045 41.7277 37.5200
|
| 15 |
+
S 49.6994 41.7408 37.5163
|
| 16 |
+
S 49.6737 41.7788 37.5533
|
| 17 |
+
S 49.5644 41.7689 37.5808
|
| 18 |
+
S 49.4727 41.6991 37.5231
|
| 19 |
+
S 49.4594 41.5779 37.4732
|
| 20 |
+
S 49.5303 41.4346 37.4344
|
| 21 |
+
S 49.5815 41.3709 37.3957
|
| 22 |
+
S 49.6492 41.3887 37.3839
|
| 23 |
+
S 49.6389 41.4002 37.4691
|
| 24 |
+
S 49.5928 41.4650 37.5255
|
| 25 |
+
S 49.5691 41.4827 37.5380
|
| 26 |
+
S 49.6059 41.4241 37.5612
|
| 27 |
+
S 49.6676 41.4701 37.5595
|
| 28 |
+
S 49.6790 41.5310 37.4566
|
| 29 |
+
S 49.7418 41.6398 37.3698
|
| 30 |
+
S 49.7338 41.6071 37.3191
|
| 31 |
+
S 49.6596 41.5501 37.2205
|
4dru_ligand_native_298/MCpath19.xyz
ADDED
|
@@ -0,0 +1,69 @@
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|
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|
| 1 |
+
67
|
| 2 |
+
67
|
| 3 |
+
S 49.5830 42.0023 37.6534
|
| 4 |
+
S 49.6397 42.0230 37.5819
|
| 5 |
+
S 49.6647 42.0453 37.4861
|
| 6 |
+
S 49.6545 42.0643 37.3648
|
| 7 |
+
S 49.6393 42.0770 37.2904
|
| 8 |
+
S 49.6445 41.9999 37.2889
|
| 9 |
+
S 49.6648 41.9121 37.3887
|
| 10 |
+
S 49.6385 41.8924 37.5336
|
| 11 |
+
S 49.5695 41.8586 37.6103
|
| 12 |
+
S 49.4885 41.7394 37.6377
|
| 13 |
+
S 49.4973 41.6534 37.5436
|
| 14 |
+
S 49.4637 41.6110 37.4354
|
| 15 |
+
S 49.4267 41.6020 37.3816
|
| 16 |
+
S 49.4840 41.6135 37.3967
|
| 17 |
+
S 49.5576 41.6494 37.4476
|
| 18 |
+
S 49.5997 41.6610 37.4587
|
| 19 |
+
S 49.7018 41.6675 37.4495
|
| 20 |
+
S 49.7519 41.6950 37.4182
|
| 21 |
+
S 49.7022 41.6991 37.4001
|
| 22 |
+
S 49.6197 41.7164 37.3591
|
| 23 |
+
S 49.4942 41.8069 37.3885
|
| 24 |
+
S 49.4870 41.8437 37.3937
|
| 25 |
+
S 49.4624 41.7807 37.3867
|
| 26 |
+
S 49.3907 41.6703 37.3695
|
| 27 |
+
S 49.3410 41.5630 37.3547
|
| 28 |
+
S 49.3279 41.4506 37.3719
|
| 29 |
+
S 49.3854 41.3550 37.4537
|
| 30 |
+
S 49.5059 41.2988 37.5975
|
| 31 |
+
S 49.5783 41.3062 37.7315
|
| 32 |
+
S 49.5740 41.3643 37.7604
|
| 33 |
+
S 49.5804 41.4259 37.7224
|
| 34 |
+
S 49.5277 41.4756 37.6713
|
| 35 |
+
S 49.4766 41.4852 37.6251
|
| 36 |
+
S 49.4545 41.4955 37.5597
|
| 37 |
+
S 49.4457 41.4901 37.5542
|
| 38 |
+
S 49.4407 41.4531 37.5998
|
| 39 |
+
S 49.4196 41.4024 37.6693
|
| 40 |
+
S 49.3868 41.3883 37.6934
|
| 41 |
+
S 49.4564 41.3610 37.6661
|
| 42 |
+
S 49.4635 41.3023 37.6773
|
| 43 |
+
S 49.4605 41.2691 37.6858
|
| 44 |
+
S 49.4969 41.3921 37.6180
|
| 45 |
+
S 49.5003 41.4631 37.5132
|
| 46 |
+
S 49.5145 41.4725 37.4117
|
| 47 |
+
S 49.5892 41.4869 37.4363
|
| 48 |
+
S 49.6616 41.5372 37.4994
|
| 49 |
+
S 49.6472 41.6359 37.5181
|
| 50 |
+
S 49.6124 41.6922 37.5243
|
| 51 |
+
S 49.6843 41.6661 37.5398
|
| 52 |
+
S 49.7875 41.6688 37.5098
|
| 53 |
+
S 49.7967 41.6867 37.4713
|
| 54 |
+
S 49.7983 41.6731 37.4412
|
| 55 |
+
S 49.8753 41.7128 37.4383
|
| 56 |
+
S 49.8826 41.7365 37.4434
|
| 57 |
+
S 49.8686 41.7379 37.4446
|
| 58 |
+
S 49.8219 41.6870 37.4040
|
| 59 |
+
S 49.7547 41.6405 37.3997
|
| 60 |
+
S 49.6841 41.5399 37.4553
|
| 61 |
+
S 49.6871 41.4733 37.4638
|
| 62 |
+
S 49.7148 41.4118 37.4579
|
| 63 |
+
S 49.7029 41.3806 37.4433
|
| 64 |
+
S 49.7291 41.4064 37.3438
|
| 65 |
+
S 49.8009 41.4257 37.3043
|
| 66 |
+
S 49.8564 41.3887 37.2712
|
| 67 |
+
S 49.8556 41.3669 37.2685
|
| 68 |
+
S 49.7999 41.4103 37.2924
|
| 69 |
+
S 49.6866 41.4679 37.2568
|
4dru_ligand_native_298/MCpath2.xyz
ADDED
|
@@ -0,0 +1,18 @@
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|
| 1 |
+
16
|
| 2 |
+
16
|
| 3 |
+
S 49.4544 41.5713 37.6439
|
| 4 |
+
S 49.4387 41.5593 37.5518
|
| 5 |
+
S 49.4357 41.5478 37.4899
|
| 6 |
+
S 49.4997 41.5691 37.5203
|
| 7 |
+
S 49.5011 41.5401 37.5035
|
| 8 |
+
S 49.3872 41.4503 37.5358
|
| 9 |
+
S 49.3169 41.3943 37.5863
|
| 10 |
+
S 49.2918 41.4094 37.5975
|
| 11 |
+
S 49.3387 41.4507 37.6282
|
| 12 |
+
S 49.4132 41.4593 37.5914
|
| 13 |
+
S 49.4872 41.4671 37.5140
|
| 14 |
+
S 49.5217 41.4721 37.4807
|
| 15 |
+
S 49.5233 41.5459 37.4681
|
| 16 |
+
S 49.5291 41.6192 37.4159
|
| 17 |
+
S 49.4878 41.7100 37.3189
|
| 18 |
+
S 49.5240 41.7820 37.2289
|
4dru_ligand_native_298/MCpath20.xyz
ADDED
|
@@ -0,0 +1,20 @@
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| 1 |
+
18
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| 2 |
+
18
|
| 3 |
+
S 49.3445 41.8753 37.4878
|
| 4 |
+
S 49.3700 41.8482 37.5964
|
| 5 |
+
S 49.3927 41.8449 37.7411
|
| 6 |
+
S 49.3598 41.9138 37.7692
|
| 7 |
+
S 49.3511 41.9662 37.7668
|
| 8 |
+
S 49.3898 41.9443 37.7005
|
| 9 |
+
S 49.4234 41.8698 37.6106
|
| 10 |
+
S 49.4733 41.8018 37.5844
|
| 11 |
+
S 49.4603 41.7268 37.5660
|
| 12 |
+
S 49.4614 41.6083 37.5712
|
| 13 |
+
S 49.5004 41.5303 37.5664
|
| 14 |
+
S 49.5915 41.4548 37.5726
|
| 15 |
+
S 49.6394 41.3808 37.5537
|
| 16 |
+
S 49.6490 41.3166 37.5235
|
| 17 |
+
S 49.6569 41.3119 37.4699
|
| 18 |
+
S 49.6054 41.3875 37.4305
|
| 19 |
+
S 49.5960 41.5402 37.3162
|
| 20 |
+
S 49.5560 41.6264 37.2229
|
4dru_ligand_native_298/MCpath21.xyz
ADDED
|
@@ -0,0 +1,23 @@
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| 1 |
+
21
|
| 2 |
+
21
|
| 3 |
+
S 49.4642 41.8848 37.4574
|
| 4 |
+
S 49.4480 41.8673 37.4342
|
| 5 |
+
S 49.4428 41.8680 37.4477
|
| 6 |
+
S 49.4156 41.8284 37.5112
|
| 7 |
+
S 49.3803 41.7612 37.5654
|
| 8 |
+
S 49.3869 41.7097 37.6172
|
| 9 |
+
S 49.3806 41.6839 37.6310
|
| 10 |
+
S 49.4159 41.6487 37.6246
|
| 11 |
+
S 49.4131 41.6300 37.6042
|
| 12 |
+
S 49.4319 41.6589 37.5255
|
| 13 |
+
S 49.4826 41.7203 37.4338
|
| 14 |
+
S 49.5196 41.7292 37.4154
|
| 15 |
+
S 49.5433 41.6664 37.4309
|
| 16 |
+
S 49.5448 41.6709 37.4463
|
| 17 |
+
S 49.6668 41.7454 37.4465
|
| 18 |
+
S 49.7109 41.7244 37.4741
|
| 19 |
+
S 49.6337 41.6544 37.4848
|
| 20 |
+
S 49.5866 41.6337 37.4884
|
| 21 |
+
S 49.5847 41.6238 37.4047
|
| 22 |
+
S 49.5694 41.5817 37.3329
|
| 23 |
+
S 49.5226 41.5499 37.2611
|
4dru_ligand_native_298/MCpath22.xyz
ADDED
|
@@ -0,0 +1,39 @@
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| 1 |
+
37
|
| 2 |
+
37
|
| 3 |
+
S 49.3998 41.7576 37.5518
|
| 4 |
+
S 49.3818 41.7078 37.5277
|
| 5 |
+
S 49.3354 41.7043 37.5062
|
| 6 |
+
S 49.3287 41.6658 37.4478
|
| 7 |
+
S 49.3392 41.6236 37.4449
|
| 8 |
+
S 49.3900 41.5571 37.5305
|
| 9 |
+
S 49.3749 41.5156 37.6111
|
| 10 |
+
S 49.4041 41.5455 37.6308
|
| 11 |
+
S 49.3962 41.5842 37.6153
|
| 12 |
+
S 49.3389 41.6120 37.6262
|
| 13 |
+
S 49.2909 41.5692 37.6525
|
| 14 |
+
S 49.2444 41.5566 37.6813
|
| 15 |
+
S 49.1343 41.5037 37.6913
|
| 16 |
+
S 49.0753 41.4927 37.6405
|
| 17 |
+
S 49.0959 41.5299 37.5296
|
| 18 |
+
S 49.2095 41.5754 37.5015
|
| 19 |
+
S 49.2945 41.6270 37.5041
|
| 20 |
+
S 49.2294 41.6032 37.5045
|
| 21 |
+
S 49.2482 41.5243 37.4952
|
| 22 |
+
S 49.3168 41.4947 37.4725
|
| 23 |
+
S 49.4458 41.5994 37.4087
|
| 24 |
+
S 49.5384 41.6809 37.5067
|
| 25 |
+
S 49.6366 41.5955 37.5787
|
| 26 |
+
S 49.7193 41.4743 37.7004
|
| 27 |
+
S 49.6935 41.3791 37.7220
|
| 28 |
+
S 49.6169 41.3545 37.6521
|
| 29 |
+
S 49.5903 41.3313 37.4953
|
| 30 |
+
S 49.5652 41.2018 37.4066
|
| 31 |
+
S 49.5124 40.9696 37.4546
|
| 32 |
+
S 49.6005 40.8175 37.4333
|
| 33 |
+
S 49.6287 40.6225 37.4181
|
| 34 |
+
S 49.6310 40.4369 37.4617
|
| 35 |
+
S 49.6519 40.2921 37.4454
|
| 36 |
+
S 49.6218 40.2086 37.3985
|
| 37 |
+
S 49.5933 40.2135 37.3267
|
| 38 |
+
S 49.6183 40.1791 37.2820
|
| 39 |
+
S 49.5876 40.0835 37.2505
|
4dru_ligand_native_298/MCpath23.xyz
ADDED
|
@@ -0,0 +1,41 @@
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|
| 1 |
+
39
|
| 2 |
+
39
|
| 3 |
+
S 49.5548 41.7858 37.7789
|
| 4 |
+
S 49.5607 41.7656 37.7658
|
| 5 |
+
S 49.5495 41.7359 37.7709
|
| 6 |
+
S 49.4499 41.6676 37.7653
|
| 7 |
+
S 49.3860 41.6055 37.7733
|
| 8 |
+
S 49.3181 41.6106 37.8032
|
| 9 |
+
S 49.3032 41.6379 37.7743
|
| 10 |
+
S 49.2757 41.6775 37.7003
|
| 11 |
+
S 49.2946 41.6353 37.6847
|
| 12 |
+
S 49.3183 41.5751 37.6505
|
| 13 |
+
S 49.3607 41.5529 37.7216
|
| 14 |
+
S 49.4519 41.6160 37.7251
|
| 15 |
+
S 49.4702 41.7508 37.6906
|
| 16 |
+
S 49.4840 41.9031 37.6624
|
| 17 |
+
S 49.5539 41.9678 37.6881
|
| 18 |
+
S 49.6278 41.9480 37.7274
|
| 19 |
+
S 49.6966 41.8161 37.7481
|
| 20 |
+
S 49.7555 41.6902 37.7637
|
| 21 |
+
S 49.7632 41.5910 37.6860
|
| 22 |
+
S 49.7330 41.4959 37.5611
|
| 23 |
+
S 49.6626 41.4370 37.4951
|
| 24 |
+
S 49.6001 41.4115 37.4971
|
| 25 |
+
S 49.5600 41.4034 37.5214
|
| 26 |
+
S 49.5681 41.4069 37.5158
|
| 27 |
+
S 49.5762 41.3803 37.5445
|
| 28 |
+
S 49.5258 41.4233 37.6170
|
| 29 |
+
S 49.4820 41.4623 37.6822
|
| 30 |
+
S 49.4475 41.5465 37.6187
|
| 31 |
+
S 49.4802 41.5368 37.4980
|
| 32 |
+
S 49.6251 41.5372 37.4289
|
| 33 |
+
S 49.7886 41.4926 37.4587
|
| 34 |
+
S 49.8480 41.3492 37.4920
|
| 35 |
+
S 49.7551 41.2914 37.4689
|
| 36 |
+
S 49.6341 41.2927 37.4089
|
| 37 |
+
S 49.5919 41.3410 37.3701
|
| 38 |
+
S 49.5734 41.4080 37.3616
|
| 39 |
+
S 49.5837 41.4832 37.3313
|
| 40 |
+
S 49.5742 41.6003 37.2617
|
| 41 |
+
S 49.5352 41.6370 37.1004
|
4dru_ligand_native_298/MCpath24.xyz
ADDED
|
@@ -0,0 +1,126 @@
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|
| 1 |
+
124
|
| 2 |
+
124
|
| 3 |
+
S 49.3841 41.9128 37.5319
|
| 4 |
+
S 49.4183 41.9402 37.4709
|
| 5 |
+
S 49.4554 41.9604 37.4765
|
| 6 |
+
S 49.4817 41.9904 37.4788
|
| 7 |
+
S 49.5191 42.0420 37.4787
|
| 8 |
+
S 49.5019 42.0212 37.4279
|
| 9 |
+
S 49.5129 41.9548 37.3816
|
| 10 |
+
S 49.4652 41.8416 37.3996
|
| 11 |
+
S 49.4254 41.7096 37.4888
|
| 12 |
+
S 49.4379 41.6725 37.5625
|
| 13 |
+
S 49.4814 41.6365 37.5687
|
| 14 |
+
S 49.4983 41.6381 37.5300
|
| 15 |
+
S 49.5151 41.6274 37.4845
|
| 16 |
+
S 49.5493 41.5764 37.4558
|
| 17 |
+
S 49.5668 41.5265 37.4764
|
| 18 |
+
S 49.5497 41.4638 37.5111
|
| 19 |
+
S 49.4629 41.4148 37.4807
|
| 20 |
+
S 49.4094 41.4097 37.5229
|
| 21 |
+
S 49.4004 41.4452 37.5976
|
| 22 |
+
S 49.4116 41.4474 37.5802
|
| 23 |
+
S 49.4543 41.4672 37.5385
|
| 24 |
+
S 49.4711 41.5200 37.5183
|
| 25 |
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S 49.4682 41.6567 37.6115
|
| 26 |
+
S 49.5142 41.7326 37.7052
|
| 27 |
+
S 49.5565 41.7563 37.6728
|
| 28 |
+
S 49.5518 41.7549 37.6052
|
| 29 |
+
S 49.6765 41.7146 37.5329
|
| 30 |
+
S 49.7888 41.6896 37.4975
|
| 31 |
+
S 49.8262 41.7567 37.5055
|
| 32 |
+
S 49.8144 41.8047 37.4982
|
| 33 |
+
S 49.6841 41.7475 37.5044
|
| 34 |
+
S 49.6135 41.5776 37.5606
|
| 35 |
+
S 49.5448 41.4126 37.5963
|
| 36 |
+
S 49.4592 41.3478 37.5754
|
| 37 |
+
S 49.3442 41.3332 37.5195
|
| 38 |
+
S 49.2891 41.3561 37.5087
|
| 39 |
+
S 49.2984 41.3972 37.4650
|
| 40 |
+
S 49.4572 41.4106 37.3812
|
| 41 |
+
S 49.6484 41.4135 37.3495
|
| 42 |
+
S 49.7925 41.4047 37.3531
|
| 43 |
+
S 49.8985 41.4260 37.3448
|
| 44 |
+
S 49.9298 41.4874 37.3743
|
| 45 |
+
S 49.8603 41.5488 37.3674
|
| 46 |
+
S 49.7732 41.6114 37.3386
|
| 47 |
+
S 49.7397 41.6071 37.3924
|
| 48 |
+
S 49.7214 41.5838 37.4919
|
| 49 |
+
S 49.6810 41.5863 37.5330
|
| 50 |
+
S 49.6030 41.6125 37.5337
|
| 51 |
+
S 49.6026 41.6724 37.5746
|
| 52 |
+
S 49.5767 41.6981 37.6056
|
| 53 |
+
S 49.5474 41.6697 37.6201
|
| 54 |
+
S 49.5446 41.5896 37.6486
|
| 55 |
+
S 49.5063 41.5500 37.7366
|
| 56 |
+
S 49.4135 41.5760 37.7018
|
| 57 |
+
S 49.3338 41.5840 37.6361
|
| 58 |
+
S 49.2935 41.6172 37.5338
|
| 59 |
+
S 49.4006 41.6133 37.5185
|
| 60 |
+
S 49.4340 41.5366 37.5087
|
| 61 |
+
S 49.4299 41.4962 37.5199
|
| 62 |
+
S 49.4512 41.4888 37.5785
|
| 63 |
+
S 49.5386 41.4564 37.6357
|
| 64 |
+
S 49.6071 41.4188 37.6954
|
| 65 |
+
S 49.5895 41.3671 37.7452
|
| 66 |
+
S 49.5036 41.3180 37.7595
|
| 67 |
+
S 49.4068 41.2836 37.6971
|
| 68 |
+
S 49.4075 41.2624 37.6368
|
| 69 |
+
S 49.4569 41.2462 37.5793
|
| 70 |
+
S 49.4648 41.2690 37.5673
|
| 71 |
+
S 49.4474 41.2840 37.5769
|
| 72 |
+
S 49.5405 41.3951 37.5362
|
| 73 |
+
S 49.6164 41.4188 37.4851
|
| 74 |
+
S 49.6028 41.3999 37.4641
|
| 75 |
+
S 49.4994 41.3526 37.3360
|
| 76 |
+
S 49.3723 41.2964 37.2923
|
| 77 |
+
S 49.3038 41.2338 37.4086
|
| 78 |
+
S 49.2492 41.2702 37.5437
|
| 79 |
+
S 49.2570 41.3801 37.6625
|
| 80 |
+
S 49.2445 41.4753 37.7207
|
| 81 |
+
S 49.2192 41.5545 37.7215
|
| 82 |
+
S 49.2327 41.5720 37.6341
|
| 83 |
+
S 49.2003 41.5810 37.5782
|
| 84 |
+
S 49.1640 41.5858 37.5606
|
| 85 |
+
S 49.1072 41.5618 37.5493
|
| 86 |
+
S 49.0812 41.5836 37.5401
|
| 87 |
+
S 49.1214 41.6300 37.4859
|
| 88 |
+
S 49.2167 41.5721 37.4187
|
| 89 |
+
S 49.3481 41.5010 37.3580
|
| 90 |
+
S 49.4714 41.4604 37.3752
|
| 91 |
+
S 49.5611 41.4845 37.4322
|
| 92 |
+
S 49.6521 41.5341 37.4589
|
| 93 |
+
S 49.7373 41.5558 37.4181
|
| 94 |
+
S 49.8886 41.6484 37.3541
|
| 95 |
+
S 49.9803 41.6855 37.3182
|
| 96 |
+
S 50.1827 41.6963 37.3351
|
| 97 |
+
S 50.8437 41.6509 37.3660
|
| 98 |
+
S 51.6220 41.4910 37.4076
|
| 99 |
+
S 52.1864 41.4278 37.3998
|
| 100 |
+
S 52.2737 41.3994 37.3533
|
| 101 |
+
S 52.1341 41.4037 37.3819
|
| 102 |
+
S 51.9552 41.4871 37.4006
|
| 103 |
+
S 51.8921 41.5703 37.4174
|
| 104 |
+
S 51.9273 41.6550 37.4652
|
| 105 |
+
S 52.0086 41.7404 37.5614
|
| 106 |
+
S 51.9583 41.8372 37.6039
|
| 107 |
+
S 52.0031 41.9630 37.5376
|
| 108 |
+
S 52.0340 42.0129 37.4980
|
| 109 |
+
S 51.9557 42.0270 37.4083
|
| 110 |
+
S 51.9054 41.9545 37.3017
|
| 111 |
+
S 51.9356 41.9697 37.2076
|
| 112 |
+
S 51.8986 42.0415 37.0424
|
| 113 |
+
S 51.9178 42.1160 36.7972
|
| 114 |
+
S 51.9010 42.0918 36.5346
|
| 115 |
+
S 51.8992 42.0416 36.3291
|
| 116 |
+
S 51.8549 41.9757 36.1947
|
| 117 |
+
S 51.7445 41.9903 36.1665
|
| 118 |
+
S 51.6448 42.0475 36.1418
|
| 119 |
+
S 51.5763 42.0496 36.1440
|
| 120 |
+
S 51.5247 42.0432 36.1553
|
| 121 |
+
S 51.4111 41.9861 36.0976
|
| 122 |
+
S 51.2439 41.8890 36.1110
|
| 123 |
+
S 51.0782 41.8521 36.1172
|
| 124 |
+
S 51.0163 41.8960 36.0671
|
| 125 |
+
S 51.0129 41.9845 36.0434
|
| 126 |
+
S 50.9877 41.9901 36.0114
|
4dru_ligand_native_298/MCpath25.xyz
ADDED
|
@@ -0,0 +1,234 @@
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|
| 1 |
+
232
|
| 2 |
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232
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| 3 |
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| 4 |
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| 5 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 56 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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S 52.0954 40.8781 37.6052
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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| 100 |
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S 52.2846 40.7126 37.4084
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| 101 |
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S 52.2601 40.6066 37.3835
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| 102 |
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S 52.2587 40.4766 37.3954
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 107 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 128 |
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| 129 |
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| 130 |
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| 132 |
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| 152 |
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| 153 |
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| 154 |
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| 155 |
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| 156 |
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| 157 |
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| 167 |
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| 174 |
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| 182 |
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| 187 |
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| 188 |
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|
| 192 |
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|
| 193 |
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| 194 |
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|
| 195 |
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| 196 |
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| 197 |
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| 198 |
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| 199 |
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| 200 |
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| 201 |
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|
| 202 |
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|
| 203 |
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| 204 |
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| 205 |
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|
| 206 |
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|
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|
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|
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|
| 210 |
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|
| 211 |
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|
| 212 |
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S 52.7678 31.5681 34.1034
|
| 213 |
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S 52.7421 31.5954 34.0581
|
| 214 |
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S 52.7502 31.6116 33.9061
|
| 215 |
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S 52.7495 31.5984 33.7921
|
| 216 |
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S 52.7914 31.6610 33.7059
|
| 217 |
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S 52.7723 31.7582 33.6372
|
| 218 |
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S 52.7822 31.7834 33.6095
|
| 219 |
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S 52.8490 31.8162 33.5339
|
| 220 |
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S 52.8329 31.8282 33.3406
|
| 221 |
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S 52.7868 31.8283 33.1392
|
| 222 |
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S 52.7963 31.8218 33.0230
|
| 223 |
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S 52.8227 31.7659 33.0559
|
| 224 |
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S 52.7813 31.7819 33.1122
|
| 225 |
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S 52.7697 31.7850 33.0718
|
| 226 |
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S 52.7860 31.7537 33.0169
|
| 227 |
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S 52.7823 31.7673 33.0042
|
| 228 |
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S 52.7149 31.7871 32.9502
|
| 229 |
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S 52.6049 31.6833 32.8752
|
| 230 |
+
S 52.4887 31.5921 32.8372
|
| 231 |
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S 52.4175 31.4936 32.6953
|
| 232 |
+
S 52.3304 31.4254 32.6146
|
| 233 |
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S 52.2268 31.3517 32.5006
|
| 234 |
+
S 52.1508 31.3203 32.3672
|
4dru_ligand_native_298/MCpath26.xyz
ADDED
|
@@ -0,0 +1,95 @@
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|
| 1 |
+
93
|
| 2 |
+
93
|
| 3 |
+
S 49.1726 41.7717 37.6914
|
| 4 |
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S 49.1839 41.7994 37.7251
|
| 5 |
+
S 49.2115 41.8075 37.6760
|
| 6 |
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S 49.2262 41.8013 37.6624
|
| 7 |
+
S 49.2337 41.8192 37.6417
|
| 8 |
+
S 49.2768 41.8684 37.5390
|
| 9 |
+
S 49.2521 41.8102 37.4287
|
| 10 |
+
S 49.2013 41.6547 37.3657
|
| 11 |
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S 49.2826 41.5347 37.3214
|
| 12 |
+
S 49.3418 41.5287 37.3673
|
| 13 |
+
S 49.3400 41.5948 37.5228
|
| 14 |
+
S 49.3719 41.7095 37.6650
|
| 15 |
+
S 49.5130 41.7500 37.6440
|
| 16 |
+
S 49.6213 41.7657 37.6415
|
| 17 |
+
S 49.6865 41.8377 37.6301
|
| 18 |
+
S 49.6952 41.8598 37.5106
|
| 19 |
+
S 49.6681 41.8024 37.4599
|
| 20 |
+
S 49.5926 41.7905 37.4569
|
| 21 |
+
S 49.5605 41.7549 37.4309
|
| 22 |
+
S 49.4809 41.7328 37.4669
|
| 23 |
+
S 49.5243 41.7253 37.4472
|
| 24 |
+
S 49.6302 41.7054 37.3799
|
| 25 |
+
S 49.7669 41.5838 37.3402
|
| 26 |
+
S 49.8249 41.4617 37.3338
|
| 27 |
+
S 49.8163 41.4320 37.3168
|
| 28 |
+
S 49.8088 41.3943 37.2931
|
| 29 |
+
S 49.7980 41.3092 37.3117
|
| 30 |
+
S 49.7971 41.2874 37.3283
|
| 31 |
+
S 49.8150 41.3043 37.3822
|
| 32 |
+
S 49.8203 41.3718 37.3567
|
| 33 |
+
S 49.8650 41.4246 37.2740
|
| 34 |
+
S 49.8675 41.3884 37.2916
|
| 35 |
+
S 49.8221 41.3181 37.2899
|
| 36 |
+
S 49.8169 41.3021 37.3239
|
| 37 |
+
S 49.8339 41.3601 37.4336
|
| 38 |
+
S 49.8062 41.4577 37.4798
|
| 39 |
+
S 49.7799 41.5012 37.5034
|
| 40 |
+
S 49.7572 41.5095 37.5669
|
| 41 |
+
S 49.7370 41.5120 37.6203
|
| 42 |
+
S 49.7343 41.4820 37.6633
|
| 43 |
+
S 49.7737 41.5333 37.6542
|
| 44 |
+
S 49.7270 41.5631 37.6832
|
| 45 |
+
S 49.6477 41.5672 37.7010
|
| 46 |
+
S 49.6210 41.5430 37.6812
|
| 47 |
+
S 49.6858 41.5033 37.6207
|
| 48 |
+
S 49.6871 41.4650 37.5599
|
| 49 |
+
S 49.6597 41.3981 37.4594
|
| 50 |
+
S 49.5653 41.3380 37.3895
|
| 51 |
+
S 49.4285 41.3131 37.4139
|
| 52 |
+
S 49.3788 41.4234 37.5107
|
| 53 |
+
S 49.4646 41.5405 37.5880
|
| 54 |
+
S 49.5416 41.5999 37.5735
|
| 55 |
+
S 49.5152 41.5963 37.5972
|
| 56 |
+
S 49.4683 41.5942 37.6001
|
| 57 |
+
S 49.4675 41.4918 37.6586
|
| 58 |
+
S 49.3820 41.4652 37.7020
|
| 59 |
+
S 49.3185 41.4796 37.6513
|
| 60 |
+
S 49.3143 41.5232 37.5956
|
| 61 |
+
S 49.2942 41.5407 37.5656
|
| 62 |
+
S 49.2289 41.5241 37.6213
|
| 63 |
+
S 49.1189 41.4741 37.6582
|
| 64 |
+
S 49.0956 41.3672 37.5910
|
| 65 |
+
S 49.0819 41.3038 37.5460
|
| 66 |
+
S 49.1483 41.3152 37.5468
|
| 67 |
+
S 49.3314 41.3797 37.5656
|
| 68 |
+
S 49.4611 41.4546 37.5914
|
| 69 |
+
S 49.5473 41.4801 37.5702
|
| 70 |
+
S 49.5602 41.4679 37.5627
|
| 71 |
+
S 49.4518 41.5118 37.5829
|
| 72 |
+
S 49.2930 41.5657 37.5854
|
| 73 |
+
S 49.2875 41.5442 37.5879
|
| 74 |
+
S 49.3403 41.5373 37.5830
|
| 75 |
+
S 49.4181 41.5574 37.6021
|
| 76 |
+
S 49.5922 41.6263 37.5987
|
| 77 |
+
S 49.6311 41.6343 37.5652
|
| 78 |
+
S 49.5915 41.5972 37.4953
|
| 79 |
+
S 49.5769 41.5397 37.4506
|
| 80 |
+
S 49.4926 41.4684 37.4614
|
| 81 |
+
S 49.4825 41.5198 37.3877
|
| 82 |
+
S 49.5152 41.5016 37.3381
|
| 83 |
+
S 49.5980 41.4487 37.4158
|
| 84 |
+
S 49.6791 41.4007 37.4977
|
| 85 |
+
S 49.7484 41.3755 37.5110
|
| 86 |
+
S 49.7709 41.3942 37.5882
|
| 87 |
+
S 49.7590 41.5119 37.6626
|
| 88 |
+
S 49.7572 41.6273 37.6367
|
| 89 |
+
S 49.6716 41.6536 37.5776
|
| 90 |
+
S 49.5733 41.6783 37.5247
|
| 91 |
+
S 49.4993 41.7115 37.5086
|
| 92 |
+
S 49.3434 41.7045 37.4839
|
| 93 |
+
S 49.2646 41.6468 37.4683
|
| 94 |
+
S 49.2780 41.6126 37.3674
|
| 95 |
+
S 49.2951 41.6444 37.2522
|
4dru_ligand_native_298/MCpath27.xyz
ADDED
|
@@ -0,0 +1,22 @@
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|
|
|
|
|
|
| 1 |
+
20
|
| 2 |
+
20
|
| 3 |
+
S 49.4149 41.9391 37.6278
|
| 4 |
+
S 49.3938 41.9512 37.5947
|
| 5 |
+
S 49.3874 41.8719 37.5640
|
| 6 |
+
S 49.3368 41.7744 37.5328
|
| 7 |
+
S 49.3090 41.7334 37.4983
|
| 8 |
+
S 49.3671 41.7758 37.4802
|
| 9 |
+
S 49.4289 41.8975 37.5120
|
| 10 |
+
S 49.4270 41.9521 37.5960
|
| 11 |
+
S 49.4374 41.9069 37.6609
|
| 12 |
+
S 49.4659 41.8484 37.6030
|
| 13 |
+
S 49.5866 41.8276 37.5800
|
| 14 |
+
S 49.6425 41.7825 37.5968
|
| 15 |
+
S 49.6984 41.6929 37.5976
|
| 16 |
+
S 49.7179 41.5928 37.5646
|
| 17 |
+
S 49.7651 41.5688 37.4444
|
| 18 |
+
S 49.8060 41.5755 37.3965
|
| 19 |
+
S 49.8474 41.5758 37.3731
|
| 20 |
+
S 49.9120 41.5046 37.3304
|
| 21 |
+
S 49.9104 41.3973 37.2906
|
| 22 |
+
S 49.8027 41.3554 37.1665
|
4dru_ligand_native_298/MCpath28.xyz
ADDED
|
@@ -0,0 +1,26 @@
|
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|
|
|
|
|
|
|
| 1 |
+
24
|
| 2 |
+
24
|
| 3 |
+
S 49.2780 41.8328 37.6627
|
| 4 |
+
S 49.2771 41.9162 37.6283
|
| 5 |
+
S 49.2370 41.9832 37.5611
|
| 6 |
+
S 49.2218 41.9365 37.5527
|
| 7 |
+
S 49.2374 41.7932 37.6012
|
| 8 |
+
S 49.2369 41.6490 37.6776
|
| 9 |
+
S 49.2522 41.5802 37.7370
|
| 10 |
+
S 49.3531 41.5651 37.7694
|
| 11 |
+
S 49.4409 41.6198 37.7251
|
| 12 |
+
S 49.5130 41.6920 37.6071
|
| 13 |
+
S 49.5515 41.7465 37.6034
|
| 14 |
+
S 49.5454 41.8026 37.6271
|
| 15 |
+
S 49.5472 41.7758 37.5987
|
| 16 |
+
S 49.5004 41.7726 37.5590
|
| 17 |
+
S 49.4826 41.7292 37.5447
|
| 18 |
+
S 49.5245 41.6679 37.4818
|
| 19 |
+
S 49.5865 41.7009 37.4713
|
| 20 |
+
S 49.6247 41.6307 37.4854
|
| 21 |
+
S 49.5424 41.5169 37.4711
|
| 22 |
+
S 49.5114 41.4171 37.4621
|
| 23 |
+
S 49.4701 41.4038 37.4373
|
| 24 |
+
S 49.3843 41.4184 37.3483
|
| 25 |
+
S 49.3610 41.4143 37.2907
|
| 26 |
+
S 49.4348 41.4199 37.2082
|
4dru_ligand_native_298/MCpath29.xyz
ADDED
|
@@ -0,0 +1,39 @@
|
|
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|
|
|
|
|
| 1 |
+
37
|
| 2 |
+
37
|
| 3 |
+
S 49.4179 41.8470 37.6655
|
| 4 |
+
S 49.3427 41.7913 37.5910
|
| 5 |
+
S 49.3429 41.7651 37.5904
|
| 6 |
+
S 49.2913 41.7047 37.6158
|
| 7 |
+
S 49.2711 41.6115 37.6110
|
| 8 |
+
S 49.3576 41.6369 37.6025
|
| 9 |
+
S 49.4538 41.7235 37.5339
|
| 10 |
+
S 49.4632 41.8136 37.4782
|
| 11 |
+
S 49.5566 41.8352 37.5655
|
| 12 |
+
S 49.6943 41.7809 37.6439
|
| 13 |
+
S 49.7884 41.7335 37.6621
|
| 14 |
+
S 49.9061 41.7677 37.6215
|
| 15 |
+
S 49.9318 41.7644 37.5851
|
| 16 |
+
S 49.9121 41.7506 37.4570
|
| 17 |
+
S 49.8696 41.7276 37.3579
|
| 18 |
+
S 49.8480 41.7025 37.3263
|
| 19 |
+
S 49.8173 41.7057 37.4342
|
| 20 |
+
S 49.7486 41.7266 37.5258
|
| 21 |
+
S 49.7037 41.8031 37.4570
|
| 22 |
+
S 49.6523 41.7959 37.3663
|
| 23 |
+
S 49.6074 41.7107 37.2823
|
| 24 |
+
S 49.5414 41.6414 37.2690
|
| 25 |
+
S 49.5670 41.5567 37.3174
|
| 26 |
+
S 49.5244 41.5094 37.4112
|
| 27 |
+
S 49.4793 41.4746 37.4289
|
| 28 |
+
S 49.4840 41.3592 37.4479
|
| 29 |
+
S 49.4514 41.3056 37.5331
|
| 30 |
+
S 49.3882 41.3198 37.5774
|
| 31 |
+
S 49.2760 41.3339 37.5873
|
| 32 |
+
S 49.2303 41.3570 37.6084
|
| 33 |
+
S 49.2561 41.3062 37.6061
|
| 34 |
+
S 49.2523 41.2960 37.5422
|
| 35 |
+
S 49.2243 41.3306 37.4663
|
| 36 |
+
S 49.1735 41.3919 37.4321
|
| 37 |
+
S 49.1833 41.4753 37.3623
|
| 38 |
+
S 49.2636 41.5626 37.2674
|
| 39 |
+
S 49.4055 41.6563 37.1026
|
4dru_ligand_native_298/MCpath3.xyz
ADDED
|
@@ -0,0 +1,14 @@
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|
| 1 |
+
12
|
| 2 |
+
12
|
| 3 |
+
S 49.2567 41.8670 37.4046
|
| 4 |
+
S 49.2044 41.8648 37.3542
|
| 5 |
+
S 49.1747 41.8733 37.3250
|
| 6 |
+
S 49.1638 41.8789 37.3901
|
| 7 |
+
S 49.1890 41.8415 37.4749
|
| 8 |
+
S 49.1999 41.8226 37.5330
|
| 9 |
+
S 49.1751 41.7975 37.5009
|
| 10 |
+
S 49.1510 41.7732 37.4156
|
| 11 |
+
S 49.1995 41.7474 37.3684
|
| 12 |
+
S 49.3226 41.7658 37.3069
|
| 13 |
+
S 49.4397 41.7861 37.2785
|
| 14 |
+
S 49.5041 41.8005 37.1851
|
4dru_ligand_native_298/MCpath30.xyz
ADDED
|
@@ -0,0 +1,91 @@
|
|
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|
| 1 |
+
89
|
| 2 |
+
89
|
| 3 |
+
S 49.4202 41.8651 37.4011
|
| 4 |
+
S 49.4370 41.8194 37.3863
|
| 5 |
+
S 49.4743 41.7482 37.3898
|
| 6 |
+
S 49.4624 41.7255 37.3666
|
| 7 |
+
S 49.4234 41.6851 37.3748
|
| 8 |
+
S 49.4687 41.7449 37.3677
|
| 9 |
+
S 49.4966 41.7997 37.3175
|
| 10 |
+
S 49.5148 41.8101 37.2824
|
| 11 |
+
S 49.5187 41.7734 37.2753
|
| 12 |
+
S 49.5144 41.6906 37.3139
|
| 13 |
+
S 49.5083 41.6088 37.3334
|
| 14 |
+
S 49.5329 41.5573 37.3203
|
| 15 |
+
S 49.5769 41.5214 37.2835
|
| 16 |
+
S 49.6089 41.5628 37.2757
|
| 17 |
+
S 49.6819 41.5740 37.2929
|
| 18 |
+
S 49.6623 41.5572 37.3286
|
| 19 |
+
S 49.6620 41.5399 37.3848
|
| 20 |
+
S 49.6867 41.6286 37.3939
|
| 21 |
+
S 49.6674 41.7183 37.3531
|
| 22 |
+
S 49.5953 41.7627 37.3236
|
| 23 |
+
S 49.6206 41.7944 37.3043
|
| 24 |
+
S 49.6774 41.8458 37.3071
|
| 25 |
+
S 49.6708 41.8692 37.3580
|
| 26 |
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S 49.6068 41.8874 37.5117
|
| 27 |
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S 49.5434 41.8144 37.6126
|
| 28 |
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S 49.5734 41.8336 37.5440
|
| 29 |
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S 49.6275 41.8149 37.5314
|
| 30 |
+
S 49.5955 41.7865 37.5823
|
| 31 |
+
S 49.5375 41.8123 37.5612
|
| 32 |
+
S 49.5224 41.8269 37.5608
|
| 33 |
+
S 49.5747 41.7860 37.5319
|
| 34 |
+
S 49.6352 41.6666 37.5179
|
| 35 |
+
S 49.6133 41.4865 37.4852
|
| 36 |
+
S 49.5669 41.3191 37.4331
|
| 37 |
+
S 49.5043 41.2156 37.3773
|
| 38 |
+
S 49.4978 41.1001 37.3727
|
| 39 |
+
S 49.4588 40.9326 37.3692
|
| 40 |
+
S 49.4626 40.7831 37.3795
|
| 41 |
+
S 49.5337 40.5522 37.5162
|
| 42 |
+
S 49.6053 40.2753 37.5802
|
| 43 |
+
S 49.7591 40.0189 37.6445
|
| 44 |
+
S 49.8941 39.8828 37.7299
|
| 45 |
+
S 50.0056 39.8789 37.7732
|
| 46 |
+
S 50.0747 39.9083 37.8027
|
| 47 |
+
S 50.1572 40.0083 37.8706
|
| 48 |
+
S 50.1889 40.1083 37.8505
|
| 49 |
+
S 50.2318 40.2263 37.7924
|
| 50 |
+
S 50.3927 40.3561 37.7994
|
| 51 |
+
S 50.6826 40.4587 37.8062
|
| 52 |
+
S 51.0007 40.4825 37.7932
|
| 53 |
+
S 51.2179 40.5253 37.8815
|
| 54 |
+
S 51.2687 40.5634 37.9792
|
| 55 |
+
S 51.2234 40.5929 38.0271
|
| 56 |
+
S 51.1931 40.6446 38.0053
|
| 57 |
+
S 51.2968 40.7675 37.9022
|
| 58 |
+
S 51.3398 40.8404 37.7697
|
| 59 |
+
S 51.2368 40.9060 37.5997
|
| 60 |
+
S 51.2286 40.9495 37.4223
|
| 61 |
+
S 51.2567 40.9713 37.2670
|
| 62 |
+
S 51.2849 40.9215 37.1324
|
| 63 |
+
S 51.2683 40.9069 36.9394
|
| 64 |
+
S 51.2694 40.9126 36.7228
|
| 65 |
+
S 51.3398 40.9058 36.4993
|
| 66 |
+
S 51.3761 40.8530 36.3945
|
| 67 |
+
S 51.3889 40.7231 36.3185
|
| 68 |
+
S 51.4950 40.6129 36.2245
|
| 69 |
+
S 51.5488 40.5597 36.1907
|
| 70 |
+
S 51.5163 40.5705 36.2391
|
| 71 |
+
S 51.5440 40.6264 36.2203
|
| 72 |
+
S 51.5545 40.7489 36.1765
|
| 73 |
+
S 51.5026 40.7858 36.1927
|
| 74 |
+
S 51.3895 40.8146 36.2365
|
| 75 |
+
S 51.2866 40.8722 36.2272
|
| 76 |
+
S 51.1730 40.9349 36.1413
|
| 77 |
+
S 51.1470 40.9716 36.0262
|
| 78 |
+
S 51.1277 41.0052 36.0300
|
| 79 |
+
S 51.1825 41.0359 36.0424
|
| 80 |
+
S 51.1815 41.0328 35.9362
|
| 81 |
+
S 51.1957 41.0293 35.8983
|
| 82 |
+
S 51.1983 40.9574 35.8709
|
| 83 |
+
S 51.2293 40.9031 35.8318
|
| 84 |
+
S 51.3052 40.8399 35.8093
|
| 85 |
+
S 51.3203 40.7597 35.7925
|
| 86 |
+
S 51.3139 40.5351 35.7129
|
| 87 |
+
S 51.3610 40.2815 35.5700
|
| 88 |
+
S 51.3604 40.0663 35.4692
|
| 89 |
+
S 51.3834 39.8236 35.4271
|
| 90 |
+
S 51.4359 39.5863 35.3885
|
| 91 |
+
S 51.5002 39.4128 35.2874
|
4dru_ligand_native_298/MCpath31.xyz
ADDED
|
@@ -0,0 +1,30 @@
|
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|
| 1 |
+
28
|
| 2 |
+
28
|
| 3 |
+
S 49.3530 41.8737 37.4042
|
| 4 |
+
S 49.3192 41.8500 37.4394
|
| 5 |
+
S 49.3144 41.8809 37.4644
|
| 6 |
+
S 49.3678 41.8465 37.5022
|
| 7 |
+
S 49.4346 41.7449 37.5442
|
| 8 |
+
S 49.4845 41.6813 37.4930
|
| 9 |
+
S 49.5111 41.6221 37.4036
|
| 10 |
+
S 49.5114 41.5446 37.3419
|
| 11 |
+
S 49.5120 41.4979 37.2907
|
| 12 |
+
S 49.5253 41.4935 37.2801
|
| 13 |
+
S 49.5025 41.5696 37.3458
|
| 14 |
+
S 49.4691 41.7042 37.4240
|
| 15 |
+
S 49.5254 41.8073 37.5193
|
| 16 |
+
S 49.6489 41.8398 37.5647
|
| 17 |
+
S 49.7103 41.7675 37.5727
|
| 18 |
+
S 49.6860 41.7655 37.5658
|
| 19 |
+
S 49.6837 41.8074 37.5254
|
| 20 |
+
S 49.7155 41.7690 37.4952
|
| 21 |
+
S 49.7520 41.7420 37.5632
|
| 22 |
+
S 49.7987 41.7156 37.5815
|
| 23 |
+
S 49.8200 41.6889 37.6340
|
| 24 |
+
S 49.7946 41.6340 37.6594
|
| 25 |
+
S 49.7541 41.6712 37.6148
|
| 26 |
+
S 49.7042 41.6823 37.5253
|
| 27 |
+
S 49.7205 41.7106 37.4095
|
| 28 |
+
S 49.7718 41.6870 37.3475
|
| 29 |
+
S 49.7256 41.6288 37.2894
|
| 30 |
+
S 49.6959 41.5437 37.2467
|
4dru_ligand_native_298/MCpath32.xyz
ADDED
|
@@ -0,0 +1,44 @@
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|
|
|
|
| 1 |
+
42
|
| 2 |
+
42
|
| 3 |
+
S 49.4825 41.7905 37.5649
|
| 4 |
+
S 49.5667 41.8172 37.4810
|
| 5 |
+
S 49.6295 41.7523 37.4205
|
| 6 |
+
S 49.6550 41.6712 37.3652
|
| 7 |
+
S 49.6187 41.6616 37.3295
|
| 8 |
+
S 49.5244 41.6520 37.3784
|
| 9 |
+
S 49.4301 41.6476 37.5072
|
| 10 |
+
S 49.3572 41.6929 37.5395
|
| 11 |
+
S 49.3039 41.7188 37.5246
|
| 12 |
+
S 49.3689 41.6705 37.4942
|
| 13 |
+
S 49.4315 41.6119 37.4283
|
| 14 |
+
S 49.5183 41.5376 37.4202
|
| 15 |
+
S 49.5691 41.4117 37.4384
|
| 16 |
+
S 49.5951 41.4450 37.4665
|
| 17 |
+
S 49.5708 41.5449 37.4741
|
| 18 |
+
S 49.5032 41.5854 37.5085
|
| 19 |
+
S 49.5045 41.5922 37.5942
|
| 20 |
+
S 49.4838 41.5489 37.6809
|
| 21 |
+
S 49.4175 41.5020 37.6406
|
| 22 |
+
S 49.3616 41.4955 37.5714
|
| 23 |
+
S 49.3393 41.4590 37.5456
|
| 24 |
+
S 49.4140 41.4996 37.4928
|
| 25 |
+
S 49.5701 41.5844 37.4441
|
| 26 |
+
S 49.6941 41.6595 37.4530
|
| 27 |
+
S 49.8189 41.6388 37.5676
|
| 28 |
+
S 49.9606 41.5656 37.6218
|
| 29 |
+
S 49.9830 41.4805 37.6258
|
| 30 |
+
S 49.8556 41.5106 37.6070
|
| 31 |
+
S 49.7239 41.5995 37.5682
|
| 32 |
+
S 49.6460 41.6840 37.5559
|
| 33 |
+
S 49.5203 41.7051 37.4807
|
| 34 |
+
S 49.4221 41.6758 37.4288
|
| 35 |
+
S 49.4746 41.6416 37.4428
|
| 36 |
+
S 49.4229 41.5709 37.4602
|
| 37 |
+
S 49.3862 41.5357 37.5158
|
| 38 |
+
S 49.4237 41.5257 37.5539
|
| 39 |
+
S 49.4154 41.5364 37.5524
|
| 40 |
+
S 49.3300 41.5339 37.5541
|
| 41 |
+
S 49.2800 41.5370 37.4871
|
| 42 |
+
S 49.3077 41.5526 37.3899
|
| 43 |
+
S 49.3196 41.5419 37.2747
|
| 44 |
+
S 49.3046 41.5387 37.1133
|
4dru_ligand_native_298/MCpath33.xyz
ADDED
|
@@ -0,0 +1,33 @@
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|
| 1 |
+
31
|
| 2 |
+
31
|
| 3 |
+
S 49.4001 41.8675 37.5168
|
| 4 |
+
S 49.3530 41.8524 37.5598
|
| 5 |
+
S 49.3716 41.8084 37.6066
|
| 6 |
+
S 49.4110 41.7756 37.5960
|
| 7 |
+
S 49.4076 41.7872 37.5733
|
| 8 |
+
S 49.3418 41.7230 37.5853
|
| 9 |
+
S 49.3266 41.6401 37.5691
|
| 10 |
+
S 49.3508 41.6388 37.5478
|
| 11 |
+
S 49.3121 41.6337 37.5100
|
| 12 |
+
S 49.3176 41.7077 37.4341
|
| 13 |
+
S 49.4403 41.7817 37.3771
|
| 14 |
+
S 49.5051 41.7403 37.3196
|
| 15 |
+
S 49.5579 41.7056 37.3275
|
| 16 |
+
S 49.5588 41.6898 37.3854
|
| 17 |
+
S 49.5712 41.7107 37.4204
|
| 18 |
+
S 49.5721 41.6656 37.5022
|
| 19 |
+
S 49.5460 41.5858 37.5299
|
| 20 |
+
S 49.5711 41.6203 37.5373
|
| 21 |
+
S 49.6615 41.6568 37.5231
|
| 22 |
+
S 49.6849 41.6528 37.5054
|
| 23 |
+
S 49.6036 41.6164 37.5649
|
| 24 |
+
S 49.6383 41.5242 37.6025
|
| 25 |
+
S 49.6547 41.4044 37.5950
|
| 26 |
+
S 49.5988 41.3385 37.6151
|
| 27 |
+
S 49.5246 41.4094 37.5735
|
| 28 |
+
S 49.4954 41.4964 37.5485
|
| 29 |
+
S 49.4759 41.4857 37.4940
|
| 30 |
+
S 49.4933 41.4740 37.3668
|
| 31 |
+
S 49.4879 41.4497 37.3649
|
| 32 |
+
S 49.4810 41.3669 37.3007
|
| 33 |
+
S 49.5244 41.2366 37.2366
|
4dru_ligand_native_298/MCpath34.xyz
ADDED
|
@@ -0,0 +1,15 @@
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|
| 1 |
+
13
|
| 2 |
+
13
|
| 3 |
+
S 49.4115 41.9347 37.5453
|
| 4 |
+
S 49.4794 41.9420 37.4705
|
| 5 |
+
S 49.5768 41.9723 37.4156
|
| 6 |
+
S 49.6507 41.9701 37.3671
|
| 7 |
+
S 49.6647 41.8505 37.3326
|
| 8 |
+
S 49.6686 41.6994 37.3061
|
| 9 |
+
S 49.6626 41.6147 37.3224
|
| 10 |
+
S 49.5948 41.5976 37.3487
|
| 11 |
+
S 49.5119 41.5888 37.3524
|
| 12 |
+
S 49.4792 41.5812 37.3650
|
| 13 |
+
S 49.5739 41.5993 37.3772
|
| 14 |
+
S 49.6605 41.5643 37.3672
|
| 15 |
+
S 49.7144 41.5706 37.2385
|
4dru_ligand_native_298/MCpath35.xyz
ADDED
|
@@ -0,0 +1,21 @@
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|
| 1 |
+
19
|
| 2 |
+
19
|
| 3 |
+
S 49.3808 41.7636 37.5187
|
| 4 |
+
S 49.3723 41.8539 37.5449
|
| 5 |
+
S 49.3194 41.9325 37.5274
|
| 6 |
+
S 49.3060 41.9964 37.4440
|
| 7 |
+
S 49.3243 41.9791 37.4030
|
| 8 |
+
S 49.3459 41.9079 37.4006
|
| 9 |
+
S 49.3537 41.8210 37.3792
|
| 10 |
+
S 49.3357 41.7388 37.3819
|
| 11 |
+
S 49.3464 41.6706 37.3417
|
| 12 |
+
S 49.3791 41.5822 37.3839
|
| 13 |
+
S 49.4241 41.5168 37.4678
|
| 14 |
+
S 49.4414 41.5029 37.5495
|
| 15 |
+
S 49.4389 41.4715 37.5667
|
| 16 |
+
S 49.4357 41.4928 37.4857
|
| 17 |
+
S 49.3949 41.5260 37.3968
|
| 18 |
+
S 49.3497 41.5476 37.3528
|
| 19 |
+
S 49.2971 41.4918 37.3024
|
| 20 |
+
S 49.2903 41.4828 37.2748
|
| 21 |
+
S 49.3980 41.6050 37.1875
|
4dru_ligand_native_298/MCpath36.xyz
ADDED
|
@@ -0,0 +1,71 @@
|
|
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|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
| 1 |
+
69
|
| 2 |
+
69
|
| 3 |
+
S 49.4442 42.0002 37.7442
|
| 4 |
+
S 49.3866 42.0099 37.6145
|
| 5 |
+
S 49.3608 41.9688 37.5100
|
| 6 |
+
S 49.3303 41.9147 37.3757
|
| 7 |
+
S 49.3493 41.8793 37.2912
|
| 8 |
+
S 49.3974 41.9123 37.3380
|
| 9 |
+
S 49.4745 41.9645 37.4282
|
| 10 |
+
S 49.5228 41.9515 37.5296
|
| 11 |
+
S 49.5210 41.8358 37.6048
|
| 12 |
+
S 49.5909 41.7776 37.5715
|
| 13 |
+
S 49.6454 41.7227 37.4939
|
| 14 |
+
S 49.7269 41.6498 37.4555
|
| 15 |
+
S 49.6958 41.5426 37.4704
|
| 16 |
+
S 49.6707 41.5056 37.4958
|
| 17 |
+
S 49.6770 41.5266 37.4438
|
| 18 |
+
S 49.7375 41.5372 37.4344
|
| 19 |
+
S 49.7530 41.5566 37.4580
|
| 20 |
+
S 49.7361 41.5497 37.5277
|
| 21 |
+
S 49.6511 41.5395 37.5697
|
| 22 |
+
S 49.6131 41.5277 37.5856
|
| 23 |
+
S 49.6065 41.4908 37.6122
|
| 24 |
+
S 49.6303 41.4476 37.5690
|
| 25 |
+
S 49.7308 41.3751 37.4457
|
| 26 |
+
S 49.8030 41.3365 37.3767
|
| 27 |
+
S 49.7708 41.2712 37.3890
|
| 28 |
+
S 49.7593 41.2597 37.4443
|
| 29 |
+
S 49.7850 41.3033 37.5490
|
| 30 |
+
S 49.8050 41.3135 37.5845
|
| 31 |
+
S 49.7955 41.3581 37.5111
|
| 32 |
+
S 49.7521 41.4514 37.4893
|
| 33 |
+
S 49.6177 41.5456 37.4579
|
| 34 |
+
S 49.4262 41.6178 37.4217
|
| 35 |
+
S 49.2803 41.7384 37.3716
|
| 36 |
+
S 49.2218 41.7557 37.3398
|
| 37 |
+
S 49.2725 41.6373 37.3390
|
| 38 |
+
S 49.2955 41.5631 37.3310
|
| 39 |
+
S 49.2612 41.5278 37.3207
|
| 40 |
+
S 49.2657 41.4730 37.2760
|
| 41 |
+
S 49.2347 41.4254 37.2602
|
| 42 |
+
S 49.3291 41.4331 37.2974
|
| 43 |
+
S 49.3748 41.4976 37.3432
|
| 44 |
+
S 49.3720 41.5336 37.4486
|
| 45 |
+
S 49.4151 41.5315 37.5106
|
| 46 |
+
S 49.4682 41.4741 37.5280
|
| 47 |
+
S 49.5513 41.4748 37.4409
|
| 48 |
+
S 49.5961 41.4848 37.3653
|
| 49 |
+
S 49.5796 41.5490 37.3577
|
| 50 |
+
S 49.5065 41.5525 37.3738
|
| 51 |
+
S 49.4057 41.6128 37.3302
|
| 52 |
+
S 49.2798 41.6403 37.2687
|
| 53 |
+
S 49.2374 41.6222 37.2989
|
| 54 |
+
S 49.2808 41.5099 37.4063
|
| 55 |
+
S 49.2608 41.4347 37.4683
|
| 56 |
+
S 49.1652 41.4122 37.6120
|
| 57 |
+
S 49.1150 41.4625 37.7988
|
| 58 |
+
S 49.1505 41.5149 37.8740
|
| 59 |
+
S 49.1916 41.5347 37.8485
|
| 60 |
+
S 49.2447 41.5607 37.7802
|
| 61 |
+
S 49.3131 41.5894 37.7971
|
| 62 |
+
S 49.3683 41.5839 37.7636
|
| 63 |
+
S 49.3842 41.6026 37.7862
|
| 64 |
+
S 49.3379 41.5343 37.8473
|
| 65 |
+
S 49.3977 41.3620 37.8073
|
| 66 |
+
S 49.5240 41.2358 37.7747
|
| 67 |
+
S 49.5902 40.9824 37.6993
|
| 68 |
+
S 49.6503 40.4967 37.5816
|
| 69 |
+
S 49.7004 40.0414 37.4370
|
| 70 |
+
S 49.6038 39.6752 37.3208
|
| 71 |
+
S 49.5144 39.4768 37.1752
|
4dru_ligand_native_298/MCpath37.xyz
ADDED
|
@@ -0,0 +1,28 @@
|
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|
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|
| 1 |
+
26
|
| 2 |
+
26
|
| 3 |
+
S 49.4671 41.7863 37.3256
|
| 4 |
+
S 49.4298 41.7829 37.3506
|
| 5 |
+
S 49.4505 41.7548 37.3493
|
| 6 |
+
S 49.4224 41.7200 37.3233
|
| 7 |
+
S 49.3594 41.7112 37.3265
|
| 8 |
+
S 49.3885 41.7239 37.3570
|
| 9 |
+
S 49.4403 41.7514 37.4017
|
| 10 |
+
S 49.4548 41.7793 37.4293
|
| 11 |
+
S 49.4479 41.7741 37.4825
|
| 12 |
+
S 49.5332 41.7538 37.4814
|
| 13 |
+
S 49.6181 41.7267 37.4692
|
| 14 |
+
S 49.5717 41.6671 37.4867
|
| 15 |
+
S 49.5868 41.6067 37.5033
|
| 16 |
+
S 49.6311 41.5117 37.5381
|
| 17 |
+
S 49.6368 41.4466 37.5888
|
| 18 |
+
S 49.6526 41.4711 37.6115
|
| 19 |
+
S 49.5568 41.5303 37.5806
|
| 20 |
+
S 49.5040 41.6294 37.5108
|
| 21 |
+
S 49.5410 41.6909 37.4817
|
| 22 |
+
S 49.4899 41.7392 37.4125
|
| 23 |
+
S 49.4056 41.7817 37.4131
|
| 24 |
+
S 49.4144 41.6881 37.4694
|
| 25 |
+
S 49.4665 41.5556 37.4447
|
| 26 |
+
S 49.5317 41.4842 37.3336
|
| 27 |
+
S 49.5609 41.4757 37.2834
|
| 28 |
+
S 49.5115 41.5000 37.2502
|
4dru_ligand_native_298/MCpath38.xyz
ADDED
|
@@ -0,0 +1,13 @@
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|
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|
| 1 |
+
11
|
| 2 |
+
11
|
| 3 |
+
S 49.3084 41.8963 37.5409
|
| 4 |
+
S 49.2909 41.8974 37.4837
|
| 5 |
+
S 49.3057 41.8862 37.4803
|
| 6 |
+
S 49.3235 41.9401 37.4059
|
| 7 |
+
S 49.2959 41.9147 37.3237
|
| 8 |
+
S 49.3373 41.8359 37.3120
|
| 9 |
+
S 49.3949 41.7522 37.3182
|
| 10 |
+
S 49.3914 41.6967 37.3249
|
| 11 |
+
S 49.3325 41.7268 37.3540
|
| 12 |
+
S 49.2965 41.7836 37.3507
|
| 13 |
+
S 49.3342 41.8186 37.2596
|
4dru_ligand_native_298/MCpath39.xyz
ADDED
|
@@ -0,0 +1,110 @@
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|
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|
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|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
108
|
| 2 |
+
108
|
| 3 |
+
S 49.2885 41.7078 37.5223
|
| 4 |
+
S 49.3105 41.6649 37.4638
|
| 5 |
+
S 49.3423 41.6235 37.4158
|
| 6 |
+
S 49.3075 41.5076 37.4093
|
| 7 |
+
S 49.2618 41.3886 37.4329
|
| 8 |
+
S 49.2350 41.3429 37.3992
|
| 9 |
+
S 49.2873 41.2978 37.3829
|
| 10 |
+
S 49.3898 41.3177 37.3808
|
| 11 |
+
S 49.3877 41.3591 37.3668
|
| 12 |
+
S 49.2929 41.4422 37.3518
|
| 13 |
+
S 49.2535 41.5704 37.3311
|
| 14 |
+
S 49.2156 41.5995 37.3951
|
| 15 |
+
S 49.1940 41.6371 37.4010
|
| 16 |
+
S 49.2465 41.6389 37.4094
|
| 17 |
+
S 49.4261 41.6222 37.4238
|
| 18 |
+
S 49.5281 41.5836 37.4694
|
| 19 |
+
S 49.5763 41.5983 37.5021
|
| 20 |
+
S 49.5464 41.6463 37.5640
|
| 21 |
+
S 49.4827 41.7142 37.5681
|
| 22 |
+
S 49.4637 41.7460 37.5900
|
| 23 |
+
S 49.5067 41.6589 37.6607
|
| 24 |
+
S 49.4808 41.4795 37.7421
|
| 25 |
+
S 49.4382 41.4303 37.7381
|
| 26 |
+
S 49.3729 41.4127 37.6464
|
| 27 |
+
S 49.3582 41.3768 37.5023
|
| 28 |
+
S 49.3709 41.3738 37.4258
|
| 29 |
+
S 49.3648 41.4124 37.4441
|
| 30 |
+
S 49.4074 41.5579 37.4440
|
| 31 |
+
S 49.5156 41.6753 37.4000
|
| 32 |
+
S 49.6668 41.7165 37.3941
|
| 33 |
+
S 49.7983 41.7479 37.4067
|
| 34 |
+
S 49.8087 41.7323 37.4303
|
| 35 |
+
S 49.8022 41.7029 37.4532
|
| 36 |
+
S 49.7568 41.6183 37.5048
|
| 37 |
+
S 49.7158 41.5424 37.6275
|
| 38 |
+
S 49.6973 41.5869 37.6599
|
| 39 |
+
S 49.6518 41.6368 37.7410
|
| 40 |
+
S 49.7169 41.6844 37.7339
|
| 41 |
+
S 49.8041 41.7962 37.5628
|
| 42 |
+
S 49.7748 41.8405 37.4665
|
| 43 |
+
S 49.7072 41.9160 37.4338
|
| 44 |
+
S 49.5942 41.9349 37.4733
|
| 45 |
+
S 49.5437 41.8292 37.4874
|
| 46 |
+
S 49.5797 41.7182 37.4211
|
| 47 |
+
S 49.6129 41.6012 37.3724
|
| 48 |
+
S 49.6605 41.5721 37.3533
|
| 49 |
+
S 49.7132 41.5781 37.3719
|
| 50 |
+
S 49.7736 41.5793 37.3735
|
| 51 |
+
S 49.7979 41.5329 37.3837
|
| 52 |
+
S 49.8634 41.4377 37.4267
|
| 53 |
+
S 50.0044 41.3189 37.4967
|
| 54 |
+
S 50.3764 41.2554 37.4953
|
| 55 |
+
S 50.8516 41.1747 37.4668
|
| 56 |
+
S 51.1540 41.0267 37.4645
|
| 57 |
+
S 51.3113 40.8801 37.5840
|
| 58 |
+
S 51.4269 40.7903 37.6310
|
| 59 |
+
S 51.5508 40.6811 37.7076
|
| 60 |
+
S 51.7316 40.5840 37.6971
|
| 61 |
+
S 51.9454 40.5239 37.6239
|
| 62 |
+
S 52.0550 40.4694 37.5646
|
| 63 |
+
S 52.1180 40.4723 37.4932
|
| 64 |
+
S 52.1689 40.5223 37.4938
|
| 65 |
+
S 52.1622 40.5751 37.5754
|
| 66 |
+
S 52.1169 40.6674 37.6538
|
| 67 |
+
S 52.0376 40.7297 37.6922
|
| 68 |
+
S 51.8720 40.6976 37.7457
|
| 69 |
+
S 51.7619 40.6586 37.8009
|
| 70 |
+
S 51.7252 40.6091 37.8254
|
| 71 |
+
S 51.7502 40.6089 37.7589
|
| 72 |
+
S 51.7411 40.5413 37.6831
|
| 73 |
+
S 51.7703 40.5092 37.6704
|
| 74 |
+
S 51.8310 40.5100 37.7611
|
| 75 |
+
S 51.8652 40.5427 37.8863
|
| 76 |
+
S 51.9120 40.4902 37.9221
|
| 77 |
+
S 51.9580 40.4126 37.8599
|
| 78 |
+
S 51.9786 40.3542 37.8011
|
| 79 |
+
S 52.0652 40.3596 37.7255
|
| 80 |
+
S 52.1378 40.4349 37.6486
|
| 81 |
+
S 52.2296 40.5323 37.6970
|
| 82 |
+
S 52.3438 40.5988 37.8617
|
| 83 |
+
S 52.4683 40.6207 37.8808
|
| 84 |
+
S 52.6238 40.6086 37.8763
|
| 85 |
+
S 52.8000 40.6237 37.8184
|
| 86 |
+
S 52.9606 40.6200 37.8102
|
| 87 |
+
S 53.1000 40.6792 37.7830
|
| 88 |
+
S 53.2651 40.7504 37.7067
|
| 89 |
+
S 53.3627 40.7923 37.5975
|
| 90 |
+
S 53.3869 40.7570 37.4849
|
| 91 |
+
S 53.4388 40.7024 37.3914
|
| 92 |
+
S 53.5749 40.5506 37.3834
|
| 93 |
+
S 53.7675 40.3981 37.3127
|
| 94 |
+
S 53.9216 40.3133 37.1919
|
| 95 |
+
S 53.8738 40.2793 37.0562
|
| 96 |
+
S 53.7457 40.2869 36.8597
|
| 97 |
+
S 53.5918 40.3303 36.5549
|
| 98 |
+
S 53.4543 40.3745 36.2439
|
| 99 |
+
S 53.2165 40.4128 36.0425
|
| 100 |
+
S 53.0300 40.4181 35.9113
|
| 101 |
+
S 52.8609 40.4188 35.8262
|
| 102 |
+
S 52.6439 40.3936 35.7804
|
| 103 |
+
S 52.3817 40.3488 35.7170
|
| 104 |
+
S 52.1803 40.3581 35.7122
|
| 105 |
+
S 51.9393 40.4625 35.6607
|
| 106 |
+
S 51.6522 40.5882 35.5904
|
| 107 |
+
S 51.3835 40.6914 35.4968
|
| 108 |
+
S 51.1787 40.7167 35.5074
|
| 109 |
+
S 51.0536 40.6945 35.5772
|
| 110 |
+
S 50.9588 40.7145 35.5907
|
4dru_ligand_native_298/MCpath4.xyz
ADDED
|
@@ -0,0 +1,58 @@
|
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|
|
|
|
|
| 1 |
+
56
|
| 2 |
+
56
|
| 3 |
+
S 49.3945 41.8865 37.5173
|
| 4 |
+
S 49.3852 41.8032 37.4997
|
| 5 |
+
S 49.3920 41.7848 37.5041
|
| 6 |
+
S 49.3882 41.8380 37.4834
|
| 7 |
+
S 49.3820 41.8785 37.5208
|
| 8 |
+
S 49.3180 41.9549 37.4818
|
| 9 |
+
S 49.3440 41.9525 37.4361
|
| 10 |
+
S 49.3337 41.9140 37.3805
|
| 11 |
+
S 49.3294 41.8756 37.3496
|
| 12 |
+
S 49.3308 41.7999 37.4196
|
| 13 |
+
S 49.3175 41.7040 37.5049
|
| 14 |
+
S 49.3290 41.6700 37.5697
|
| 15 |
+
S 49.4149 41.7067 37.5963
|
| 16 |
+
S 49.4551 41.7176 37.5825
|
| 17 |
+
S 49.4497 41.7015 37.6081
|
| 18 |
+
S 49.4158 41.6607 37.7253
|
| 19 |
+
S 49.4275 41.5882 37.7683
|
| 20 |
+
S 49.4622 41.6246 37.7296
|
| 21 |
+
S 49.5162 41.6335 37.6720
|
| 22 |
+
S 49.5249 41.5266 37.6583
|
| 23 |
+
S 49.5131 41.3992 37.5810
|
| 24 |
+
S 49.5326 41.3766 37.4314
|
| 25 |
+
S 49.5399 41.3429 37.4268
|
| 26 |
+
S 49.6332 41.3394 37.4574
|
| 27 |
+
S 49.7302 41.2858 37.4057
|
| 28 |
+
S 49.8521 41.1699 37.3594
|
| 29 |
+
S 49.9475 41.0298 37.3333
|
| 30 |
+
S 49.9804 40.8717 37.3544
|
| 31 |
+
S 49.9341 40.5939 37.3856
|
| 32 |
+
S 49.9414 40.3405 37.4205
|
| 33 |
+
S 50.0063 40.1443 37.4961
|
| 34 |
+
S 49.9957 40.0771 37.5018
|
| 35 |
+
S 49.9093 40.1349 37.4739
|
| 36 |
+
S 49.8246 40.2591 37.4867
|
| 37 |
+
S 49.7475 40.3977 37.4864
|
| 38 |
+
S 49.6419 40.4285 37.4767
|
| 39 |
+
S 49.5694 40.3852 37.4377
|
| 40 |
+
S 49.5111 40.3555 37.3396
|
| 41 |
+
S 49.4483 40.2791 37.2880
|
| 42 |
+
S 49.4205 40.2095 37.2617
|
| 43 |
+
S 49.4364 40.2299 37.3577
|
| 44 |
+
S 49.5743 40.2853 37.4531
|
| 45 |
+
S 49.6130 40.3824 37.5228
|
| 46 |
+
S 49.5490 40.4469 37.6074
|
| 47 |
+
S 49.5162 40.4718 37.6027
|
| 48 |
+
S 49.5050 40.5221 37.5318
|
| 49 |
+
S 49.5377 40.5111 37.5620
|
| 50 |
+
S 49.5195 40.4950 37.6632
|
| 51 |
+
S 49.4984 40.4694 37.6819
|
| 52 |
+
S 49.4484 40.4109 37.7401
|
| 53 |
+
S 49.4121 40.4066 37.6954
|
| 54 |
+
S 49.3737 40.4703 37.5517
|
| 55 |
+
S 49.2994 40.4897 37.4438
|
| 56 |
+
S 49.2940 40.4300 37.3893
|
| 57 |
+
S 49.3185 40.3850 37.3307
|
| 58 |
+
S 49.3599 40.3429 37.2530
|
4dru_ligand_native_298/MCpath40.xyz
ADDED
|
@@ -0,0 +1,25 @@
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
| 1 |
+
23
|
| 2 |
+
23
|
| 3 |
+
S 49.5339 41.7901 37.5648
|
| 4 |
+
S 49.4695 41.8046 37.5851
|
| 5 |
+
S 49.4110 41.7897 37.6247
|
| 6 |
+
S 49.3141 41.7400 37.6700
|
| 7 |
+
S 49.2970 41.7325 37.7183
|
| 8 |
+
S 49.3060 41.7861 37.7319
|
| 9 |
+
S 49.3117 41.7703 37.7102
|
| 10 |
+
S 49.3185 41.6881 37.6365
|
| 11 |
+
S 49.3799 41.6170 37.5326
|
| 12 |
+
S 49.4521 41.5986 37.4712
|
| 13 |
+
S 49.4925 41.5419 37.5440
|
| 14 |
+
S 49.5794 41.4441 37.6058
|
| 15 |
+
S 49.6949 41.4091 37.5732
|
| 16 |
+
S 49.7078 41.4729 37.5621
|
| 17 |
+
S 49.6613 41.4922 37.6720
|
| 18 |
+
S 49.6191 41.4801 37.7059
|
| 19 |
+
S 49.6782 41.4917 37.6768
|
| 20 |
+
S 49.6236 41.5107 37.6781
|
| 21 |
+
S 49.5269 41.5569 37.6284
|
| 22 |
+
S 49.5058 41.6178 37.5981
|
| 23 |
+
S 49.4611 41.6717 37.4915
|
| 24 |
+
S 49.5042 41.6571 37.3398
|
| 25 |
+
S 49.5824 41.5865 37.2453
|
4dru_ligand_native_298/MCpath41.xyz
ADDED
|
@@ -0,0 +1,20 @@
|
|
|
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|
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|
|
|
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|
| 1 |
+
18
|
| 2 |
+
18
|
| 3 |
+
S 49.3638 41.9255 37.5158
|
| 4 |
+
S 49.4233 41.8378 37.5146
|
| 5 |
+
S 49.4174 41.7497 37.4854
|
| 6 |
+
S 49.4414 41.7601 37.4065
|
| 7 |
+
S 49.4595 41.7535 37.3607
|
| 8 |
+
S 49.4329 41.7544 37.3092
|
| 9 |
+
S 49.3936 41.7235 37.3589
|
| 10 |
+
S 49.3733 41.6960 37.3889
|
| 11 |
+
S 49.3782 41.7061 37.4348
|
| 12 |
+
S 49.4063 41.7917 37.4779
|
| 13 |
+
S 49.4261 41.8827 37.4979
|
| 14 |
+
S 49.3893 41.9868 37.5691
|
| 15 |
+
S 49.3858 42.1094 37.6128
|
| 16 |
+
S 49.4515 42.1123 37.5846
|
| 17 |
+
S 49.5238 42.0255 37.5238
|
| 18 |
+
S 49.6388 41.8278 37.4593
|
| 19 |
+
S 49.7013 41.6104 37.2753
|
| 20 |
+
S 49.6935 41.4340 37.0946
|
4dru_ligand_native_298/MCpath42.xyz
ADDED
|
@@ -0,0 +1,49 @@
|
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|
|
|
|
|
|
| 1 |
+
47
|
| 2 |
+
47
|
| 3 |
+
S 49.4294 42.0316 37.6868
|
| 4 |
+
S 49.3912 41.9225 37.6484
|
| 5 |
+
S 49.4340 41.8807 37.5991
|
| 6 |
+
S 49.5030 41.9227 37.5920
|
| 7 |
+
S 49.5143 41.9666 37.5537
|
| 8 |
+
S 49.5477 41.9898 37.4903
|
| 9 |
+
S 49.5964 41.9418 37.4501
|
| 10 |
+
S 49.6158 41.8857 37.4611
|
| 11 |
+
S 49.5660 41.8377 37.4211
|
| 12 |
+
S 49.5439 41.7194 37.4789
|
| 13 |
+
S 49.5325 41.6133 37.6127
|
| 14 |
+
S 49.5060 41.5722 37.6975
|
| 15 |
+
S 49.4698 41.6020 37.7347
|
| 16 |
+
S 49.3943 41.6144 37.6505
|
| 17 |
+
S 49.3233 41.6709 37.5715
|
| 18 |
+
S 49.2948 41.6207 37.5473
|
| 19 |
+
S 49.3273 41.5100 37.5075
|
| 20 |
+
S 49.4063 41.4514 37.4913
|
| 21 |
+
S 49.5580 41.4234 37.5446
|
| 22 |
+
S 49.6195 41.4104 37.6190
|
| 23 |
+
S 49.5955 41.4735 37.6721
|
| 24 |
+
S 49.4593 41.5523 37.7000
|
| 25 |
+
S 49.3985 41.5117 37.6393
|
| 26 |
+
S 49.3737 41.4940 37.5903
|
| 27 |
+
S 49.3150 41.5172 37.5460
|
| 28 |
+
S 49.2855 41.5116 37.4649
|
| 29 |
+
S 49.2430 41.5020 37.4110
|
| 30 |
+
S 49.2273 41.5236 37.4098
|
| 31 |
+
S 49.2823 41.4922 37.4509
|
| 32 |
+
S 49.3343 41.5345 37.4458
|
| 33 |
+
S 49.3741 41.5698 37.5518
|
| 34 |
+
S 49.4065 41.6143 37.7185
|
| 35 |
+
S 49.4444 41.5628 37.7964
|
| 36 |
+
S 49.5273 41.4736 37.8137
|
| 37 |
+
S 49.6144 41.4457 37.7593
|
| 38 |
+
S 49.6850 41.3696 37.6840
|
| 39 |
+
S 49.7335 41.3310 37.5723
|
| 40 |
+
S 49.7588 41.3359 37.4252
|
| 41 |
+
S 49.7290 41.4326 37.3493
|
| 42 |
+
S 49.7023 41.5797 37.3753
|
| 43 |
+
S 49.7108 41.7175 37.4341
|
| 44 |
+
S 49.7065 41.7878 37.4496
|
| 45 |
+
S 49.7021 41.7364 37.5236
|
| 46 |
+
S 49.7264 41.6564 37.4925
|
| 47 |
+
S 49.6701 41.5614 37.4028
|
| 48 |
+
S 49.6702 41.4260 37.2845
|
| 49 |
+
S 49.6816 41.2957 37.2043
|
4dru_ligand_native_298/MCpath43.xyz
ADDED
|
@@ -0,0 +1,61 @@
|
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|
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|
|
|
|
|
|
| 1 |
+
59
|
| 2 |
+
59
|
| 3 |
+
S 49.6451 41.7987 37.5749
|
| 4 |
+
S 49.6320 41.7890 37.4856
|
| 5 |
+
S 49.6130 41.8605 37.4556
|
| 6 |
+
S 49.5734 41.9604 37.4853
|
| 7 |
+
S 49.5389 41.9704 37.5421
|
| 8 |
+
S 49.5896 42.0070 37.4920
|
| 9 |
+
S 49.5867 41.9710 37.4249
|
| 10 |
+
S 49.6191 41.8594 37.3779
|
| 11 |
+
S 49.6136 41.7138 37.4052
|
| 12 |
+
S 49.6264 41.6762 37.4364
|
| 13 |
+
S 49.5816 41.7019 37.4510
|
| 14 |
+
S 49.6105 41.6554 37.4498
|
| 15 |
+
S 49.6491 41.6859 37.4706
|
| 16 |
+
S 49.6216 41.6723 37.4961
|
| 17 |
+
S 49.5725 41.5707 37.5166
|
| 18 |
+
S 49.5124 41.5913 37.4450
|
| 19 |
+
S 49.4773 41.6817 37.3641
|
| 20 |
+
S 49.4315 41.7735 37.4004
|
| 21 |
+
S 49.4049 41.7825 37.4327
|
| 22 |
+
S 49.3992 41.7609 37.4506
|
| 23 |
+
S 49.3581 41.6952 37.4624
|
| 24 |
+
S 49.3828 41.5465 37.3991
|
| 25 |
+
S 49.4352 41.4700 37.3906
|
| 26 |
+
S 49.5026 41.4838 37.4014
|
| 27 |
+
S 49.5299 41.5350 37.3564
|
| 28 |
+
S 49.5173 41.5428 37.2980
|
| 29 |
+
S 49.6090 41.4658 37.3180
|
| 30 |
+
S 49.6616 41.3684 37.4060
|
| 31 |
+
S 49.6674 41.3099 37.4902
|
| 32 |
+
S 49.7290 41.3363 37.5171
|
| 33 |
+
S 49.7855 41.3407 37.5330
|
| 34 |
+
S 49.7529 41.3778 37.5130
|
| 35 |
+
S 49.6779 41.4476 37.5042
|
| 36 |
+
S 49.6065 41.5194 37.5055
|
| 37 |
+
S 49.5725 41.5666 37.5143
|
| 38 |
+
S 49.5008 41.6172 37.5800
|
| 39 |
+
S 49.4482 41.6266 37.6509
|
| 40 |
+
S 49.4852 41.6507 37.6117
|
| 41 |
+
S 49.5793 41.6374 37.5569
|
| 42 |
+
S 49.5668 41.6532 37.5021
|
| 43 |
+
S 49.5518 41.6447 37.4371
|
| 44 |
+
S 49.5389 41.5981 37.4724
|
| 45 |
+
S 49.5139 41.6003 37.5800
|
| 46 |
+
S 49.4635 41.6293 37.6480
|
| 47 |
+
S 49.4455 41.6311 37.6154
|
| 48 |
+
S 49.4972 41.6221 37.5483
|
| 49 |
+
S 49.5830 41.5939 37.5116
|
| 50 |
+
S 49.6730 41.5271 37.5460
|
| 51 |
+
S 49.7698 41.4752 37.5576
|
| 52 |
+
S 49.8209 41.4909 37.5506
|
| 53 |
+
S 49.8796 41.5300 37.5739
|
| 54 |
+
S 49.8428 41.5285 37.5924
|
| 55 |
+
S 49.8028 41.4850 37.6180
|
| 56 |
+
S 49.8026 41.4532 37.6419
|
| 57 |
+
S 49.8049 41.4678 37.6553
|
| 58 |
+
S 49.7249 41.5014 37.6121
|
| 59 |
+
S 49.6284 41.4415 37.5675
|
| 60 |
+
S 49.5048 41.4550 37.4194
|
| 61 |
+
S 49.4612 41.4909 37.2574
|
4dru_ligand_native_298/MCpath44.xyz
ADDED
|
@@ -0,0 +1,48 @@
|
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|
|
|
|
|
| 1 |
+
46
|
| 2 |
+
46
|
| 3 |
+
S 49.3158 41.9086 37.4728
|
| 4 |
+
S 49.2769 41.9657 37.4718
|
| 5 |
+
S 49.2988 41.9753 37.4800
|
| 6 |
+
S 49.3300 41.9534 37.4211
|
| 7 |
+
S 49.3588 41.9140 37.4260
|
| 8 |
+
S 49.3774 41.9069 37.4056
|
| 9 |
+
S 49.3580 41.8224 37.3895
|
| 10 |
+
S 49.2647 41.7466 37.4010
|
| 11 |
+
S 49.2555 41.7321 37.3786
|
| 12 |
+
S 49.3286 41.7143 37.3256
|
| 13 |
+
S 49.4600 41.7354 37.3831
|
| 14 |
+
S 49.5657 41.7680 37.5049
|
| 15 |
+
S 49.6307 41.7437 37.6017
|
| 16 |
+
S 49.6418 41.6515 37.6515
|
| 17 |
+
S 49.6346 41.5414 37.6788
|
| 18 |
+
S 49.6579 41.5358 37.6362
|
| 19 |
+
S 49.6690 41.5280 37.5678
|
| 20 |
+
S 49.6791 41.5475 37.6188
|
| 21 |
+
S 49.7413 41.5978 37.6088
|
| 22 |
+
S 49.7353 41.6107 37.5848
|
| 23 |
+
S 49.7261 41.5685 37.5276
|
| 24 |
+
S 49.6492 41.5110 37.4682
|
| 25 |
+
S 49.5218 41.4455 37.4259
|
| 26 |
+
S 49.4051 41.4620 37.3629
|
| 27 |
+
S 49.3529 41.5159 37.3487
|
| 28 |
+
S 49.3437 41.5098 37.4617
|
| 29 |
+
S 49.3300 41.5350 37.5269
|
| 30 |
+
S 49.3367 41.5229 37.5745
|
| 31 |
+
S 49.4067 41.5480 37.5818
|
| 32 |
+
S 49.4420 41.5580 37.5933
|
| 33 |
+
S 49.4673 41.5344 37.6007
|
| 34 |
+
S 49.5247 41.5157 37.5819
|
| 35 |
+
S 49.5091 41.4452 37.4914
|
| 36 |
+
S 49.4525 41.3908 37.4452
|
| 37 |
+
S 49.5014 41.3096 37.4093
|
| 38 |
+
S 49.5528 41.2887 37.4840
|
| 39 |
+
S 49.5649 41.2805 37.5690
|
| 40 |
+
S 49.5044 41.3126 37.5540
|
| 41 |
+
S 49.5095 41.3608 37.5632
|
| 42 |
+
S 49.5057 41.4540 37.6299
|
| 43 |
+
S 49.5314 41.5543 37.7262
|
| 44 |
+
S 49.5841 41.6020 37.7096
|
| 45 |
+
S 49.6690 41.6314 37.5898
|
| 46 |
+
S 49.7243 41.6213 37.4855
|
| 47 |
+
S 49.6852 41.5727 37.3338
|
| 48 |
+
S 49.7181 41.5205 37.2164
|
4dru_ligand_native_298/MCpath45.xyz
ADDED
|
@@ -0,0 +1,17 @@
|
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|
|
|
|
|
|
| 1 |
+
15
|
| 2 |
+
15
|
| 3 |
+
S 49.4502 41.9913 37.4922
|
| 4 |
+
S 49.4125 41.9372 37.4659
|
| 5 |
+
S 49.2791 41.8326 37.4300
|
| 6 |
+
S 49.1381 41.7486 37.4123
|
| 7 |
+
S 49.1441 41.7379 37.4001
|
| 8 |
+
S 49.1819 41.7608 37.4171
|
| 9 |
+
S 49.2137 41.7935 37.4682
|
| 10 |
+
S 49.3169 41.8379 37.4749
|
| 11 |
+
S 49.4348 41.9042 37.3983
|
| 12 |
+
S 49.5018 41.8980 37.3749
|
| 13 |
+
S 49.6192 41.8067 37.3814
|
| 14 |
+
S 49.7639 41.6843 37.3595
|
| 15 |
+
S 49.7563 41.5871 37.3336
|
| 16 |
+
S 49.6633 41.5296 37.3167
|
| 17 |
+
S 49.6717 41.5908 37.2444
|
4dru_ligand_native_298/MCpath46.xyz
ADDED
|
@@ -0,0 +1,38 @@
|
|
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|
|
|
|
|
|
| 1 |
+
36
|
| 2 |
+
36
|
| 3 |
+
S 49.5237 41.8380 37.6480
|
| 4 |
+
S 49.5102 41.8552 37.6040
|
| 5 |
+
S 49.4862 41.8585 37.5998
|
| 6 |
+
S 49.3944 41.8394 37.5596
|
| 7 |
+
S 49.3268 41.7902 37.5236
|
| 8 |
+
S 49.3885 41.7422 37.4960
|
| 9 |
+
S 49.4659 41.7548 37.4225
|
| 10 |
+
S 49.4975 41.7387 37.3802
|
| 11 |
+
S 49.4889 41.6993 37.4564
|
| 12 |
+
S 49.5168 41.6791 37.5371
|
| 13 |
+
S 49.5424 41.6732 37.5590
|
| 14 |
+
S 49.5794 41.7150 37.5840
|
| 15 |
+
S 49.6000 41.7152 37.6076
|
| 16 |
+
S 49.5859 41.7105 37.5922
|
| 17 |
+
S 49.5574 41.7250 37.5590
|
| 18 |
+
S 49.5567 41.6979 37.5012
|
| 19 |
+
S 49.5106 41.6311 37.4633
|
| 20 |
+
S 49.3788 41.5933 37.4310
|
| 21 |
+
S 49.2291 41.6161 37.3593
|
| 22 |
+
S 49.2267 41.6545 37.3175
|
| 23 |
+
S 49.2399 41.7304 37.3144
|
| 24 |
+
S 49.2493 41.8240 37.3711
|
| 25 |
+
S 49.1972 41.7667 37.5282
|
| 26 |
+
S 49.2082 41.7415 37.6146
|
| 27 |
+
S 49.3306 41.7377 37.6164
|
| 28 |
+
S 49.4932 41.6895 37.5805
|
| 29 |
+
S 49.6420 41.6077 37.5015
|
| 30 |
+
S 49.7293 41.4437 37.4503
|
| 31 |
+
S 49.7223 41.2822 37.4429
|
| 32 |
+
S 49.7023 41.1917 37.4168
|
| 33 |
+
S 49.7515 41.0656 37.4407
|
| 34 |
+
S 49.7469 40.8664 37.4412
|
| 35 |
+
S 49.7254 40.5930 37.3937
|
| 36 |
+
S 49.7004 40.2257 37.3481
|
| 37 |
+
S 49.6476 39.8922 37.2875
|
| 38 |
+
S 49.6751 39.7509 37.2586
|
4dru_ligand_native_298/MCpath47.xyz
ADDED
|
@@ -0,0 +1,68 @@
|
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|
| 1 |
+
66
|
| 2 |
+
66
|
| 3 |
+
S 49.3764 41.7472 37.6995
|
| 4 |
+
S 49.4065 41.7800 37.6887
|
| 5 |
+
S 49.4390 41.8455 37.7203
|
| 6 |
+
S 49.4438 41.8938 37.6690
|
| 7 |
+
S 49.4970 41.8681 37.5930
|
| 8 |
+
S 49.4902 41.7165 37.6527
|
| 9 |
+
S 49.5051 41.5596 37.7044
|
| 10 |
+
S 49.4859 41.4108 37.6755
|
| 11 |
+
S 49.4362 41.4010 37.6102
|
| 12 |
+
S 49.4170 41.4449 37.5877
|
| 13 |
+
S 49.4570 41.5678 37.5615
|
| 14 |
+
S 49.5197 41.6207 37.5817
|
| 15 |
+
S 49.5887 41.6633 37.6111
|
| 16 |
+
S 49.5695 41.7521 37.5676
|
| 17 |
+
S 49.5745 41.7751 37.5610
|
| 18 |
+
S 49.5673 41.7057 37.5519
|
| 19 |
+
S 49.5521 41.6409 37.5467
|
| 20 |
+
S 49.5259 41.7294 37.5221
|
| 21 |
+
S 49.5083 41.8574 37.5415
|
| 22 |
+
S 49.4982 41.8957 37.5699
|
| 23 |
+
S 49.4805 41.8533 37.5100
|
| 24 |
+
S 49.4691 41.7636 37.3898
|
| 25 |
+
S 49.4441 41.6201 37.4109
|
| 26 |
+
S 49.4459 41.5112 37.4800
|
| 27 |
+
S 49.4973 41.4589 37.5170
|
| 28 |
+
S 49.5119 41.4527 37.5045
|
| 29 |
+
S 49.5381 41.4401 37.4702
|
| 30 |
+
S 49.5300 41.4454 37.4187
|
| 31 |
+
S 49.5608 41.4308 37.4098
|
| 32 |
+
S 49.5772 41.4813 37.4362
|
| 33 |
+
S 49.5901 41.5984 37.5030
|
| 34 |
+
S 49.5234 41.6039 37.5539
|
| 35 |
+
S 49.5170 41.6916 37.5855
|
| 36 |
+
S 49.5125 41.7841 37.6167
|
| 37 |
+
S 49.4693 41.7715 37.5861
|
| 38 |
+
S 49.4522 41.7554 37.4660
|
| 39 |
+
S 49.3712 41.6869 37.3778
|
| 40 |
+
S 49.3303 41.6333 37.3759
|
| 41 |
+
S 49.4025 41.5488 37.4304
|
| 42 |
+
S 49.3620 41.4022 37.4272
|
| 43 |
+
S 49.3532 41.3148 37.5267
|
| 44 |
+
S 49.4026 41.3213 37.5997
|
| 45 |
+
S 49.4308 41.4019 37.5923
|
| 46 |
+
S 49.5614 41.4690 37.5396
|
| 47 |
+
S 49.7310 41.4837 37.4955
|
| 48 |
+
S 49.8546 41.4228 37.5185
|
| 49 |
+
S 49.9356 41.3487 37.6249
|
| 50 |
+
S 49.9986 41.3284 37.6874
|
| 51 |
+
S 49.9840 41.2861 37.6272
|
| 52 |
+
S 49.9787 41.3084 37.5311
|
| 53 |
+
S 49.8845 41.3427 37.4413
|
| 54 |
+
S 49.7348 41.2768 37.4238
|
| 55 |
+
S 49.6035 41.2852 37.4153
|
| 56 |
+
S 49.5959 41.3941 37.4032
|
| 57 |
+
S 49.6043 41.4910 37.4132
|
| 58 |
+
S 49.5895 41.5648 37.4288
|
| 59 |
+
S 49.5448 41.5498 37.5178
|
| 60 |
+
S 49.6370 41.6086 37.5695
|
| 61 |
+
S 49.7167 41.6569 37.5543
|
| 62 |
+
S 49.7596 41.6216 37.5727
|
| 63 |
+
S 49.8441 41.6001 37.6086
|
| 64 |
+
S 49.9051 41.6027 37.5950
|
| 65 |
+
S 49.8740 41.5590 37.6185
|
| 66 |
+
S 49.8399 41.4935 37.5476
|
| 67 |
+
S 49.7687 41.4675 37.3740
|
| 68 |
+
S 49.6610 41.4477 37.2058
|
4dru_ligand_native_298/MCpath48.xyz
ADDED
|
@@ -0,0 +1,69 @@
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|
| 1 |
+
67
|
| 2 |
+
67
|
| 3 |
+
S 49.2514 41.9351 37.6141
|
| 4 |
+
S 49.3324 41.8897 37.5399
|
| 5 |
+
S 49.4468 41.8728 37.4828
|
| 6 |
+
S 49.4352 41.9191 37.5415
|
| 7 |
+
S 49.4033 41.9175 37.6048
|
| 8 |
+
S 49.3860 41.9061 37.6245
|
| 9 |
+
S 49.3699 41.9153 37.6246
|
| 10 |
+
S 49.3124 41.9136 37.6206
|
| 11 |
+
S 49.2196 41.8633 37.6618
|
| 12 |
+
S 49.1700 41.7768 37.7034
|
| 13 |
+
S 49.1896 41.7570 37.7053
|
| 14 |
+
S 49.1848 41.7761 37.6971
|
| 15 |
+
S 49.2032 41.7895 37.6452
|
| 16 |
+
S 49.3798 41.7836 37.6153
|
| 17 |
+
S 49.4945 41.6933 37.5605
|
| 18 |
+
S 49.4976 41.5158 37.4397
|
| 19 |
+
S 49.5815 41.3920 37.3764
|
| 20 |
+
S 49.6083 41.2961 37.3667
|
| 21 |
+
S 49.6737 41.2777 37.3913
|
| 22 |
+
S 49.7136 41.3854 37.4371
|
| 23 |
+
S 49.6992 41.5058 37.4677
|
| 24 |
+
S 49.5862 41.5725 37.5408
|
| 25 |
+
S 49.5230 41.6272 37.5166
|
| 26 |
+
S 49.5624 41.6798 37.4004
|
| 27 |
+
S 49.6291 41.6378 37.2890
|
| 28 |
+
S 49.6924 41.5993 37.3318
|
| 29 |
+
S 49.6790 41.7031 37.3779
|
| 30 |
+
S 49.6434 41.7706 37.4657
|
| 31 |
+
S 49.6804 41.7959 37.4800
|
| 32 |
+
S 49.6622 41.7471 37.4915
|
| 33 |
+
S 49.6865 41.6482 37.5188
|
| 34 |
+
S 49.7232 41.5609 37.5448
|
| 35 |
+
S 49.7401 41.4780 37.5104
|
| 36 |
+
S 49.7527 41.4140 37.4938
|
| 37 |
+
S 49.6824 41.3519 37.4376
|
| 38 |
+
S 49.5590 41.2929 37.4500
|
| 39 |
+
S 49.5191 41.3122 37.5031
|
| 40 |
+
S 49.5264 41.3897 37.5674
|
| 41 |
+
S 49.5404 41.4220 37.6012
|
| 42 |
+
S 49.5476 41.4534 37.6463
|
| 43 |
+
S 49.5711 41.4400 37.6940
|
| 44 |
+
S 49.6375 41.4349 37.7011
|
| 45 |
+
S 49.6412 41.4423 37.7229
|
| 46 |
+
S 49.5431 41.4364 37.6649
|
| 47 |
+
S 49.4715 41.4866 37.6120
|
| 48 |
+
S 49.4059 41.4637 37.6092
|
| 49 |
+
S 49.3537 41.4598 37.5549
|
| 50 |
+
S 49.3328 41.4128 37.5841
|
| 51 |
+
S 49.3679 41.4505 37.6129
|
| 52 |
+
S 49.4310 41.4621 37.6512
|
| 53 |
+
S 49.4663 41.3896 37.7099
|
| 54 |
+
S 49.3787 41.3476 37.7671
|
| 55 |
+
S 49.3551 41.3679 37.7967
|
| 56 |
+
S 49.3704 41.3710 37.7118
|
| 57 |
+
S 49.4145 41.4138 37.6371
|
| 58 |
+
S 49.4947 41.3896 37.6110
|
| 59 |
+
S 49.6196 41.3431 37.5014
|
| 60 |
+
S 49.6956 41.2515 37.4459
|
| 61 |
+
S 49.6143 41.1558 37.4607
|
| 62 |
+
S 49.5307 40.8207 37.4981
|
| 63 |
+
S 49.5577 40.3643 37.4778
|
| 64 |
+
S 49.6180 39.8932 37.5023
|
| 65 |
+
S 49.6400 39.6250 37.5238
|
| 66 |
+
S 49.6659 39.4485 37.5426
|
| 67 |
+
S 49.7205 39.3579 37.4283
|
| 68 |
+
S 49.7330 39.2975 37.2711
|
| 69 |
+
S 49.7706 39.3163 37.1747
|
4dru_ligand_native_298/MCpath49.xyz
ADDED
|
@@ -0,0 +1,40 @@
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|
| 1 |
+
38
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| 2 |
+
38
|
| 3 |
+
S 49.3228 41.7864 37.4938
|
| 4 |
+
S 49.3123 41.7639 37.4797
|
| 5 |
+
S 49.3328 41.7254 37.4876
|
| 6 |
+
S 49.3572 41.6260 37.4893
|
| 7 |
+
S 49.3135 41.6014 37.5084
|
| 8 |
+
S 49.2820 41.6282 37.5095
|
| 9 |
+
S 49.2423 41.6718 37.5214
|
| 10 |
+
S 49.1834 41.6504 37.5627
|
| 11 |
+
S 49.2081 41.7385 37.5501
|
| 12 |
+
S 49.3058 41.8128 37.5353
|
| 13 |
+
S 49.3989 41.8252 37.5341
|
| 14 |
+
S 49.5117 41.7785 37.5530
|
| 15 |
+
S 49.5395 41.6508 37.5774
|
| 16 |
+
S 49.4848 41.5156 37.5195
|
| 17 |
+
S 49.4368 41.4265 37.4930
|
| 18 |
+
S 49.4254 41.4148 37.4318
|
| 19 |
+
S 49.3716 41.4536 37.3821
|
| 20 |
+
S 49.3702 41.4660 37.4034
|
| 21 |
+
S 49.3791 41.4494 37.4721
|
| 22 |
+
S 49.4791 41.4233 37.4409
|
| 23 |
+
S 49.5099 41.4634 37.3771
|
| 24 |
+
S 49.5146 41.4373 37.3390
|
| 25 |
+
S 49.5389 41.3706 37.3822
|
| 26 |
+
S 49.5493 41.4079 37.4458
|
| 27 |
+
S 49.5565 41.4845 37.4356
|
| 28 |
+
S 49.5597 41.6013 37.4399
|
| 29 |
+
S 49.5554 41.7104 37.4462
|
| 30 |
+
S 49.5593 41.6783 37.4440
|
| 31 |
+
S 49.5973 41.5996 37.4431
|
| 32 |
+
S 49.5644 41.4680 37.4811
|
| 33 |
+
S 49.5421 41.4129 37.4856
|
| 34 |
+
S 49.5433 41.3071 37.5671
|
| 35 |
+
S 49.5586 41.2159 37.5585
|
| 36 |
+
S 49.5787 41.1275 37.4866
|
| 37 |
+
S 49.6372 40.9700 37.3961
|
| 38 |
+
S 49.7379 40.7758 37.3158
|
| 39 |
+
S 49.8565 40.4879 37.2757
|
| 40 |
+
S 49.9209 40.2030 37.1942
|
4dru_ligand_native_298/MCpath5.xyz
ADDED
|
@@ -0,0 +1,111 @@
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|
| 1 |
+
109
|
| 2 |
+
109
|
| 3 |
+
S 49.3219 41.7726 37.4825
|
| 4 |
+
S 49.3275 41.8003 37.4358
|
| 5 |
+
S 49.2977 41.7901 37.4425
|
| 6 |
+
S 49.3315 41.8032 37.4416
|
| 7 |
+
S 49.2583 41.8202 37.5157
|
| 8 |
+
S 49.2294 41.8281 37.5647
|
| 9 |
+
S 49.2674 41.8083 37.5949
|
| 10 |
+
S 49.2833 41.8224 37.5943
|
| 11 |
+
S 49.2347 41.8062 37.6217
|
| 12 |
+
S 49.2344 41.7130 37.6159
|
| 13 |
+
S 49.2362 41.6024 37.5998
|
| 14 |
+
S 49.2757 41.6206 37.5907
|
| 15 |
+
S 49.3484 41.6442 37.5640
|
| 16 |
+
S 49.4367 41.6172 37.5370
|
| 17 |
+
S 49.4840 41.5802 37.5258
|
| 18 |
+
S 49.5463 41.5928 37.5133
|
| 19 |
+
S 49.6259 41.5971 37.5479
|
| 20 |
+
S 49.6735 41.5470 37.6348
|
| 21 |
+
S 49.6688 41.4963 37.6295
|
| 22 |
+
S 49.6169 41.5064 37.5446
|
| 23 |
+
S 49.6006 41.5512 37.4088
|
| 24 |
+
S 49.5675 41.5415 37.3811
|
| 25 |
+
S 49.5099 41.5283 37.4420
|
| 26 |
+
S 49.5554 41.5484 37.4904
|
| 27 |
+
S 49.6797 41.6171 37.4810
|
| 28 |
+
S 49.7168 41.6613 37.5168
|
| 29 |
+
S 49.7490 41.7179 37.5544
|
| 30 |
+
S 49.8301 41.7492 37.5408
|
| 31 |
+
S 49.8776 41.6775 37.5118
|
| 32 |
+
S 49.8908 41.5335 37.4253
|
| 33 |
+
S 49.9026 41.4317 37.3201
|
| 34 |
+
S 49.8753 41.3333 37.2788
|
| 35 |
+
S 49.9167 41.3815 37.3377
|
| 36 |
+
S 49.8806 41.4764 37.3894
|
| 37 |
+
S 49.7116 41.5536 37.4579
|
| 38 |
+
S 49.5814 41.5964 37.5163
|
| 39 |
+
S 49.4631 41.5630 37.4611
|
| 40 |
+
S 49.3837 41.4797 37.4061
|
| 41 |
+
S 49.4373 41.4258 37.3891
|
| 42 |
+
S 49.4906 41.3655 37.4298
|
| 43 |
+
S 49.5815 41.3953 37.4918
|
| 44 |
+
S 49.6650 41.4235 37.5949
|
| 45 |
+
S 49.7249 41.4067 37.6406
|
| 46 |
+
S 49.7241 41.4219 37.7499
|
| 47 |
+
S 49.6833 41.4087 37.8912
|
| 48 |
+
S 49.7163 41.3905 37.9321
|
| 49 |
+
S 49.7419 41.4076 37.9286
|
| 50 |
+
S 49.7840 41.3943 37.9386
|
| 51 |
+
S 49.8043 41.3777 37.8050
|
| 52 |
+
S 49.8623 41.3569 37.6093
|
| 53 |
+
S 49.9725 41.4007 37.5008
|
| 54 |
+
S 50.1107 41.4539 37.5196
|
| 55 |
+
S 50.3557 41.4452 37.5367
|
| 56 |
+
S 50.7139 41.4473 37.5842
|
| 57 |
+
S 51.1280 41.4431 37.5551
|
| 58 |
+
S 51.4058 41.4303 37.5503
|
| 59 |
+
S 51.6405 41.4760 37.5859
|
| 60 |
+
S 51.8201 41.5010 37.7075
|
| 61 |
+
S 51.9825 41.4545 37.8125
|
| 62 |
+
S 52.0598 41.4162 37.8636
|
| 63 |
+
S 52.0347 41.3876 37.8694
|
| 64 |
+
S 51.9698 41.3301 37.8673
|
| 65 |
+
S 51.9892 41.3435 37.7594
|
| 66 |
+
S 52.0488 41.2972 37.7701
|
| 67 |
+
S 52.1203 41.2443 37.8552
|
| 68 |
+
S 52.1491 41.2890 37.8074
|
| 69 |
+
S 52.1057 41.3924 37.7054
|
| 70 |
+
S 51.9658 41.4935 37.6320
|
| 71 |
+
S 51.8945 41.6198 37.5406
|
| 72 |
+
S 51.8893 41.7401 37.3634
|
| 73 |
+
S 51.8400 41.7435 37.2874
|
| 74 |
+
S 51.7912 41.6823 37.2673
|
| 75 |
+
S 51.7273 41.6505 37.2327
|
| 76 |
+
S 51.6945 41.6936 37.0860
|
| 77 |
+
S 51.6318 41.7053 36.9255
|
| 78 |
+
S 51.6423 41.6579 36.7090
|
| 79 |
+
S 51.7016 41.5860 36.5385
|
| 80 |
+
S 51.7470 41.5086 36.4030
|
| 81 |
+
S 51.7780 41.4262 36.2606
|
| 82 |
+
S 51.7492 41.4250 36.1744
|
| 83 |
+
S 51.6847 41.4058 36.1238
|
| 84 |
+
S 51.6001 41.3747 36.0206
|
| 85 |
+
S 51.5052 41.3614 35.9408
|
| 86 |
+
S 51.3853 41.3372 35.9519
|
| 87 |
+
S 51.3038 41.3806 36.0038
|
| 88 |
+
S 51.2331 41.3748 36.0056
|
| 89 |
+
S 51.1933 41.2711 36.0565
|
| 90 |
+
S 51.1699 41.1739 36.0504
|
| 91 |
+
S 51.1142 41.0147 36.0197
|
| 92 |
+
S 51.0874 40.8500 36.0681
|
| 93 |
+
S 51.0110 40.6407 36.1355
|
| 94 |
+
S 50.9334 40.4550 36.2337
|
| 95 |
+
S 50.8888 40.3337 36.3134
|
| 96 |
+
S 50.7958 40.0955 36.3562
|
| 97 |
+
S 50.7045 39.9587 36.3336
|
| 98 |
+
S 50.5264 39.8769 36.2976
|
| 99 |
+
S 50.5210 39.8307 36.2582
|
| 100 |
+
S 50.5175 39.8144 36.2833
|
| 101 |
+
S 50.4652 39.7721 36.3268
|
| 102 |
+
S 50.4592 39.6644 36.3614
|
| 103 |
+
S 50.4903 39.5185 36.3786
|
| 104 |
+
S 50.5939 39.3912 36.4278
|
| 105 |
+
S 50.6251 39.2974 36.4787
|
| 106 |
+
S 50.6705 39.2256 36.5020
|
| 107 |
+
S 50.7740 39.2481 36.4514
|
| 108 |
+
S 50.8129 39.2432 36.4207
|
| 109 |
+
S 50.7834 39.2591 36.3884
|
| 110 |
+
S 50.8343 39.3257 36.3548
|
| 111 |
+
S 50.8861 39.4416 36.2197
|
4dru_ligand_native_298/MCpath50.xyz
ADDED
|
@@ -0,0 +1,33 @@
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| 1 |
+
31
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| 2 |
+
31
|
| 3 |
+
S 49.3946 41.9235 37.4247
|
| 4 |
+
S 49.3935 41.9095 37.4275
|
| 5 |
+
S 49.4055 41.9137 37.3962
|
| 6 |
+
S 49.4456 41.9475 37.3713
|
| 7 |
+
S 49.4810 41.9686 37.4520
|
| 8 |
+
S 49.4848 41.9384 37.5435
|
| 9 |
+
S 49.4483 41.8904 37.6409
|
| 10 |
+
S 49.3662 41.8847 37.6137
|
| 11 |
+
S 49.3324 41.8502 37.6120
|
| 12 |
+
S 49.3277 41.8308 37.5860
|
| 13 |
+
S 49.2919 41.8225 37.5714
|
| 14 |
+
S 49.2909 41.7859 37.5709
|
| 15 |
+
S 49.3675 41.7923 37.5608
|
| 16 |
+
S 49.4160 41.7461 37.6014
|
| 17 |
+
S 49.3907 41.6473 37.5996
|
| 18 |
+
S 49.3207 41.5735 37.6046
|
| 19 |
+
S 49.2440 41.5115 37.5690
|
| 20 |
+
S 49.2388 41.4289 37.5471
|
| 21 |
+
S 49.2679 41.4648 37.5020
|
| 22 |
+
S 49.3588 41.4901 37.5175
|
| 23 |
+
S 49.4356 41.4929 37.4975
|
| 24 |
+
S 49.4857 41.5264 37.4292
|
| 25 |
+
S 49.5275 41.5436 37.3722
|
| 26 |
+
S 49.5354 41.5277 37.4102
|
| 27 |
+
S 49.5699 41.5192 37.4747
|
| 28 |
+
S 49.6871 41.5752 37.5062
|
| 29 |
+
S 49.7556 41.6200 37.5046
|
| 30 |
+
S 49.7000 41.6167 37.4446
|
| 31 |
+
S 49.6349 41.5262 37.4241
|
| 32 |
+
S 49.6000 41.5087 37.3524
|
| 33 |
+
S 49.5744 41.5007 37.1783
|
4dru_ligand_native_298/MCpath6.xyz
ADDED
|
@@ -0,0 +1,24 @@
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| 1 |
+
22
|
| 2 |
+
22
|
| 3 |
+
S 49.4556 41.8038 37.6596
|
| 4 |
+
S 49.5147 41.7852 37.5745
|
| 5 |
+
S 49.5477 41.7516 37.5599
|
| 6 |
+
S 49.5262 41.7491 37.5616
|
| 7 |
+
S 49.4573 41.7077 37.5477
|
| 8 |
+
S 49.4277 41.7169 37.5297
|
| 9 |
+
S 49.4105 41.6936 37.5261
|
| 10 |
+
S 49.3641 41.6762 37.4917
|
| 11 |
+
S 49.3852 41.6371 37.5254
|
| 12 |
+
S 49.3804 41.5944 37.6421
|
| 13 |
+
S 49.3955 41.6636 37.7798
|
| 14 |
+
S 49.5000 41.7211 37.8687
|
| 15 |
+
S 49.5567 41.8096 37.8292
|
| 16 |
+
S 49.5148 41.8243 37.7414
|
| 17 |
+
S 49.5444 41.8195 37.6587
|
| 18 |
+
S 49.5622 41.8562 37.6075
|
| 19 |
+
S 49.5816 41.8342 37.5097
|
| 20 |
+
S 49.6056 41.7547 37.4625
|
| 21 |
+
S 49.6127 41.6035 37.4668
|
| 22 |
+
S 49.5909 41.4847 37.4058
|
| 23 |
+
S 49.5256 41.4327 37.3054
|
| 24 |
+
S 49.4926 41.4262 37.2534
|
4dru_ligand_native_298/MCpath7.xyz
ADDED
|
@@ -0,0 +1,38 @@
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|
| 1 |
+
36
|
| 2 |
+
36
|
| 3 |
+
S 49.5058 41.8275 37.5708
|
| 4 |
+
S 49.5108 41.8023 37.4864
|
| 5 |
+
S 49.5197 41.7853 37.4014
|
| 6 |
+
S 49.5289 41.8271 37.3759
|
| 7 |
+
S 49.5340 41.8874 37.3447
|
| 8 |
+
S 49.5133 41.8922 37.4221
|
| 9 |
+
S 49.5126 41.8053 37.5085
|
| 10 |
+
S 49.5419 41.7521 37.5062
|
| 11 |
+
S 49.4717 41.7405 37.5090
|
| 12 |
+
S 49.3892 41.6751 37.5468
|
| 13 |
+
S 49.3864 41.5649 37.5558
|
| 14 |
+
S 49.4241 41.4674 37.5064
|
| 15 |
+
S 49.4447 41.4223 37.5476
|
| 16 |
+
S 49.5107 41.5050 37.5295
|
| 17 |
+
S 49.5131 41.5761 37.4845
|
| 18 |
+
S 49.5065 41.6485 37.4404
|
| 19 |
+
S 49.5292 41.6439 37.4870
|
| 20 |
+
S 49.5136 41.5511 37.5812
|
| 21 |
+
S 49.4727 41.5107 37.6363
|
| 22 |
+
S 49.4480 41.5608 37.6364
|
| 23 |
+
S 49.4663 41.5200 37.6472
|
| 24 |
+
S 49.5351 41.4970 37.6126
|
| 25 |
+
S 49.5681 41.5284 37.5020
|
| 26 |
+
S 49.5814 41.5807 37.4015
|
| 27 |
+
S 49.5517 41.5905 37.3642
|
| 28 |
+
S 49.5620 41.5637 37.4113
|
| 29 |
+
S 49.5632 41.5385 37.5004
|
| 30 |
+
S 49.5874 41.5200 37.5095
|
| 31 |
+
S 49.7460 41.5674 37.4571
|
| 32 |
+
S 49.8268 41.6194 37.4048
|
| 33 |
+
S 49.8377 41.6847 37.4013
|
| 34 |
+
S 49.8347 41.6602 37.3951
|
| 35 |
+
S 49.8654 41.6253 37.3816
|
| 36 |
+
S 49.8519 41.5438 37.3425
|
| 37 |
+
S 49.7165 41.4513 37.2854
|
| 38 |
+
S 49.6189 41.3936 37.1293
|
4dru_ligand_native_298/MCpath8.xyz
ADDED
|
@@ -0,0 +1,196 @@
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|
| 1 |
+
194
|
| 2 |
+
194
|
| 3 |
+
S 49.3457 41.5987 37.5825
|
| 4 |
+
S 49.3403 41.6120 37.5592
|
| 5 |
+
S 49.3134 41.6822 37.4814
|
| 6 |
+
S 49.1980 41.7257 37.4121
|
| 7 |
+
S 49.1224 41.6827 37.4098
|
| 8 |
+
S 49.0531 41.6552 37.4157
|
| 9 |
+
S 49.0765 41.6915 37.4484
|
| 10 |
+
S 49.1239 41.7185 37.5192
|
| 11 |
+
S 49.1733 41.7326 37.5334
|
| 12 |
+
S 49.3296 41.7085 37.5042
|
| 13 |
+
S 49.4907 41.7321 37.4736
|
| 14 |
+
S 49.6004 41.7698 37.4142
|
| 15 |
+
S 49.6318 41.7692 37.4335
|
| 16 |
+
S 49.6195 41.7302 37.4796
|
| 17 |
+
S 49.5637 41.6722 37.4678
|
| 18 |
+
S 49.5658 41.5227 37.4280
|
| 19 |
+
S 49.5745 41.5506 37.4439
|
| 20 |
+
S 49.5899 41.6715 37.4671
|
| 21 |
+
S 49.5732 41.7157 37.4864
|
| 22 |
+
S 49.6006 41.7378 37.4401
|
| 23 |
+
S 49.6633 41.7631 37.4096
|
| 24 |
+
S 49.7164 41.7276 37.4266
|
| 25 |
+
S 49.7435 41.7701 37.4041
|
| 26 |
+
S 49.7485 41.7614 37.3931
|
| 27 |
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S 49.7491 41.6872 37.4719
|
| 28 |
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S 49.7401 41.6344 37.5393
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| 29 |
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S 49.6500 41.6485 37.5728
|
| 30 |
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S 49.5620 41.6342 37.5872
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| 31 |
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S 49.5434 41.5545 37.5501
|
| 32 |
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S 49.5239 41.5183 37.4787
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| 33 |
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S 49.4694 41.3811 37.5380
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| 34 |
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S 49.4641 41.2701 37.5836
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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S 49.4866 41.5234 37.5039
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| 39 |
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S 49.4725 41.5813 37.5031
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| 40 |
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| 41 |
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S 49.5082 41.5243 37.5737
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| 42 |
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| 43 |
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| 44 |
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S 49.9926 41.3451 37.5994
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| 45 |
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| 46 |
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| 47 |
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S 50.7131 41.3580 37.4874
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| 48 |
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S 51.0689 41.2467 37.4048
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| 49 |
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S 51.3048 41.1219 37.3813
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| 50 |
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S 51.4114 41.0361 37.4421
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| 51 |
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| 52 |
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S 51.3983 40.8871 37.3944
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| 53 |
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| 54 |
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S 51.2275 40.7727 37.2672
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| 55 |
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S 51.2793 40.7426 37.3115
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| 56 |
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| 57 |
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S 51.3440 40.5678 37.5726
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| 58 |
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S 51.3430 40.4874 37.6391
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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S 51.3961 40.3439 37.4035
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| 67 |
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S 51.4719 40.3607 37.4554
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| 68 |
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S 51.6044 40.2898 37.4862
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| 69 |
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| 70 |
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S 51.8559 40.1105 37.3100
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| 71 |
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S 51.9406 39.9284 37.2031
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| 72 |
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S 51.9065 39.7812 37.0702
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| 73 |
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S 51.8052 39.6936 36.9489
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| 74 |
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S 51.6969 39.6723 36.8430
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| 75 |
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S 51.6114 39.6356 36.7333
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| 76 |
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S 51.5830 39.5136 36.6305
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| 77 |
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S 51.5102 39.3852 36.4400
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| 78 |
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| 79 |
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S 51.1253 39.0997 36.0241
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| 80 |
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S 50.9418 39.0108 35.8871
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| 81 |
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S 50.8047 38.9434 35.8057
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| 82 |
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S 50.7093 38.8856 35.8142
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| 83 |
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S 50.6385 38.8213 35.8382
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S 50.5075 38.7327 35.8262
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S 50.3223 38.6367 35.9017
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| 87 |
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S 50.2170 38.5023 36.0183
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| 88 |
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| 89 |
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S 50.0635 38.2460 36.2634
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 96 |
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S 50.5229 38.6822 35.9181
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| 97 |
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S 50.6728 38.6207 35.9538
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| 98 |
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S 50.8402 38.5416 36.0320
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| 99 |
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| 100 |
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S 51.0545 38.3493 35.9426
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| 101 |
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| 103 |
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S 52.0290 37.5860 35.6738
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S 52.0173 37.2646 35.4775
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S 52.0177 37.1608 35.5094
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S 52.0052 37.0607 35.3881
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| 110 |
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| 111 |
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| 112 |
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| 114 |
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| 123 |
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| 126 |
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| 127 |
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| 128 |
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| 129 |
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| 130 |
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| 132 |
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| 133 |
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| 135 |
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| 136 |
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| 137 |
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S 51.8291 34.9088 35.0133
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| 138 |
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| 139 |
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| 140 |
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| 141 |
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| 142 |
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| 143 |
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| 144 |
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| 145 |
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| 146 |
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| 147 |
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| 148 |
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| 149 |
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| 150 |
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| 151 |
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| 192 |
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S 55.3297 31.7915 34.5059
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| 194 |
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S 55.2803 31.6434 34.5715
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S 55.2075 31.4846 34.6497
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| 196 |
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S 55.1712 31.3039 34.7006
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