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- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_100_146_0001.pdb +173 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_100_173_0001.pdb +156 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_100_212_0001.pdb +166 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_100_64_0001.pdb +166 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_101_113_0001.pdb +186 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_101_151_0001.pdb +185 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_101_59_0001.pdb +171 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_101_61_0001.pdb +169 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_101_71_0001.pdb +152 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_102_144_0001.pdb +161 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_102_175_0001.pdb +157 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_102_81_0001.pdb +161 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_102_99_0001.pdb +163 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_103_137_0001.pdb +146 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_103_151_0001.pdb +165 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_103_171_0001.pdb +176 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_103_17_0001.pdb +162 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_103_188_0001.pdb +165 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_103_201_0001.pdb +170 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_103_213_0001.pdb +168 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_103_33_0001.pdb +161 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_103_75_0001.pdb +179 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_104_180_0001.pdb +181 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_104_188_0001.pdb +184 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_104_20_0001.pdb +164 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_104_63_0001.pdb +160 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_104_75_0001.pdb +158 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_105_110_0001.pdb +144 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_105_137_0001.pdb +162 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_105_209_0001.pdb +171 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_106_166_0001.pdb +174 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_106_189_0001.pdb +177 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_106_213_0001.pdb +170 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_106_2_0001.pdb +178 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_0_0001.pdb +179 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_122_0001.pdb +190 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_145_0001.pdb +162 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_146_0001.pdb +160 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_157_0001.pdb +158 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_184_0001.pdb +159 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_22_0001.pdb +189 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_234_0001.pdb +179 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_235_0001.pdb +167 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_30_0001.pdb +180 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_4_0001.pdb +160 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_63_0001.pdb +149 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_6_0001.pdb +173 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_108_0_0001.pdb +179 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_108_103_0001.pdb +166 -0
- data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_108_184_0001.pdb +134 -0
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_100_146_0001.pdb
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| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N GLU A 1 C MET A 10 1.48
|
| 11 |
+
ATOM 1 N GLU A 1 -11.623 -5.420 -1.328 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLU A 1 -11.620 -6.776 -0.788 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLU A 1 -10.307 -7.490 -1.097 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLU A 1 -9.930 -7.641 -2.259 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB GLU A 1 -12.799 -7.579 -1.344 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG GLU A 1 -12.965 -8.950 -0.704 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD GLU A 1 -14.222 -9.675 -1.159 1.00 0.00 C
|
| 18 |
+
ATOM 8 OE1 GLU A 1 -14.454 -10.823 -0.716 1.00 0.00 O
|
| 19 |
+
ATOM 9 OE2 GLU A 1 -14.980 -9.091 -1.965 1.00 0.00 O
|
| 20 |
+
ATOM 10 H GLU A 1 -12.059 -5.248 -2.222 1.00 0.00 H
|
| 21 |
+
ATOM 11 HA GLU A 1 -11.720 -6.717 0.296 1.00 0.00 H
|
| 22 |
+
ATOM 12 1HB GLU A 1 -13.723 -7.020 -1.195 1.00 0.00 H
|
| 23 |
+
ATOM 13 2HB GLU A 1 -12.671 -7.718 -2.417 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HG GLU A 1 -12.099 -9.563 -0.953 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HG GLU A 1 -12.994 -8.833 0.378 1.00 0.00 H
|
| 26 |
+
ATOM 16 N GLY A 2 -9.484 -7.996 -0.131 1.00 0.00 N
|
| 27 |
+
ATOM 17 CA GLY A 2 -8.187 -8.651 -0.192 1.00 0.00 C
|
| 28 |
+
ATOM 18 C GLY A 2 -7.193 -8.100 0.813 1.00 0.00 C
|
| 29 |
+
ATOM 19 O GLY A 2 -7.501 -7.159 1.547 1.00 0.00 O
|
| 30 |
+
ATOM 20 H GLY A 2 -9.922 -7.854 0.768 1.00 0.00 H
|
| 31 |
+
ATOM 21 1HA GLY A 2 -8.310 -9.719 -0.012 1.00 0.00 H
|
| 32 |
+
ATOM 22 2HA GLY A 2 -7.770 -8.540 -1.192 1.00 0.00 H
|
| 33 |
+
ATOM 23 N PRO A 3 -6.037 -8.818 0.999 1.00 0.00 N
|
| 34 |
+
ATOM 24 CA PRO A 3 -5.125 -8.328 2.035 1.00 0.00 C
|
| 35 |
+
ATOM 25 C PRO A 3 -4.642 -6.904 1.769 1.00 0.00 C
|
| 36 |
+
ATOM 26 O PRO A 3 -4.608 -6.078 2.685 1.00 0.00 O
|
| 37 |
+
ATOM 27 CB PRO A 3 -3.960 -9.319 1.976 1.00 0.00 C
|
| 38 |
+
ATOM 28 CG PRO A 3 -4.564 -10.589 1.469 1.00 0.00 C
|
| 39 |
+
ATOM 29 CD PRO A 3 -5.670 -10.242 0.514 1.00 0.00 C
|
| 40 |
+
ATOM 30 HA PRO A 3 -5.629 -8.374 3.012 1.00 0.00 H
|
| 41 |
+
ATOM 31 1HB PRO A 3 -3.171 -8.933 1.313 1.00 0.00 H
|
| 42 |
+
ATOM 32 2HB PRO A 3 -3.513 -9.434 2.974 1.00 0.00 H
|
| 43 |
+
ATOM 33 1HG PRO A 3 -3.799 -11.200 0.969 1.00 0.00 H
|
| 44 |
+
ATOM 34 2HG PRO A 3 -4.950 -11.187 2.307 1.00 0.00 H
|
| 45 |
+
ATOM 35 1HD PRO A 3 -5.283 -10.254 -0.516 1.00 0.00 H
|
| 46 |
+
ATOM 36 2HD PRO A 3 -6.493 -10.963 0.628 1.00 0.00 H
|
| 47 |
+
ATOM 37 N LEU A 4 -4.105 -6.579 0.551 1.00 0.00 N
|
| 48 |
+
ATOM 38 CA LEU A 4 -3.668 -5.246 0.150 1.00 0.00 C
|
| 49 |
+
ATOM 39 C LEU A 4 -4.863 -4.326 -0.074 1.00 0.00 C
|
| 50 |
+
ATOM 40 O LEU A 4 -4.791 -3.128 0.206 1.00 0.00 O
|
| 51 |
+
ATOM 41 CB LEU A 4 -2.820 -5.320 -1.123 1.00 0.00 C
|
| 52 |
+
ATOM 42 CG LEU A 4 -1.427 -5.933 -0.975 1.00 0.00 C
|
| 53 |
+
ATOM 43 CD1 LEU A 4 -0.749 -6.043 -2.337 1.00 0.00 C
|
| 54 |
+
ATOM 44 CD2 LEU A 4 -0.578 -5.107 -0.015 1.00 0.00 C
|
| 55 |
+
ATOM 45 H LEU A 4 -4.016 -7.343 -0.103 1.00 0.00 H
|
| 56 |
+
ATOM 46 HA LEU A 4 -3.059 -4.827 0.950 1.00 0.00 H
|
| 57 |
+
ATOM 47 1HB LEU A 4 -3.357 -5.909 -1.864 1.00 0.00 H
|
| 58 |
+
ATOM 48 2HB LEU A 4 -2.692 -4.311 -1.514 1.00 0.00 H
|
| 59 |
+
ATOM 49 HG LEU A 4 -1.515 -6.947 -0.585 1.00 0.00 H
|
| 60 |
+
ATOM 50 1HD1 LEU A 4 0.242 -6.481 -2.216 1.00 0.00 H
|
| 61 |
+
ATOM 51 2HD1 LEU A 4 -1.348 -6.677 -2.991 1.00 0.00 H
|
| 62 |
+
ATOM 52 3HD1 LEU A 4 -0.655 -5.051 -2.778 1.00 0.00 H
|
| 63 |
+
ATOM 53 1HD2 LEU A 4 0.410 -5.559 0.078 1.00 0.00 H
|
| 64 |
+
ATOM 54 2HD2 LEU A 4 -0.478 -4.092 -0.399 1.00 0.00 H
|
| 65 |
+
ATOM 55 3HD2 LEU A 4 -1.058 -5.079 0.963 1.00 0.00 H
|
| 66 |
+
ATOM 56 N GLU A 5 -5.821 -4.870 -0.530 1.00 0.00 N
|
| 67 |
+
ATOM 57 CA GLU A 5 -7.080 -4.196 -0.835 1.00 0.00 C
|
| 68 |
+
ATOM 58 C GLU A 5 -7.705 -3.600 0.424 1.00 0.00 C
|
| 69 |
+
ATOM 59 O GLU A 5 -8.347 -2.549 0.366 1.00 0.00 O
|
| 70 |
+
ATOM 60 CB GLU A 5 -8.061 -5.163 -1.502 1.00 0.00 C
|
| 71 |
+
ATOM 61 CG GLU A 5 -7.620 -5.632 -2.881 1.00 0.00 C
|
| 72 |
+
ATOM 62 CD GLU A 5 -7.628 -7.144 -3.031 1.00 0.00 C
|
| 73 |
+
ATOM 63 OE1 GLU A 5 -7.443 -7.643 -4.164 1.00 0.00 O
|
| 74 |
+
ATOM 64 OE2 GLU A 5 -7.821 -7.837 -2.007 1.00 0.00 O
|
| 75 |
+
ATOM 65 H GLU A 5 -5.737 -5.860 -0.710 1.00 0.00 H
|
| 76 |
+
ATOM 66 HA GLU A 5 -6.876 -3.377 -1.526 1.00 0.00 H
|
| 77 |
+
ATOM 67 1HB GLU A 5 -8.192 -6.041 -0.870 1.00 0.00 H
|
| 78 |
+
ATOM 68 2HB GLU A 5 -9.034 -4.683 -1.601 1.00 0.00 H
|
| 79 |
+
ATOM 69 1HG GLU A 5 -8.287 -5.204 -3.629 1.00 0.00 H
|
| 80 |
+
ATOM 70 2HG GLU A 5 -6.615 -5.261 -3.075 1.00 0.00 H
|
| 81 |
+
ATOM 71 N ARG A 6 -7.526 -4.217 1.592 1.00 0.00 N
|
| 82 |
+
ATOM 72 CA ARG A 6 -8.002 -3.730 2.882 1.00 0.00 C
|
| 83 |
+
ATOM 73 C ARG A 6 -7.308 -2.428 3.267 1.00 0.00 C
|
| 84 |
+
ATOM 74 O ARG A 6 -7.932 -1.529 3.834 1.00 0.00 O
|
| 85 |
+
ATOM 75 CB ARG A 6 -7.781 -4.783 3.970 1.00 0.00 C
|
| 86 |
+
ATOM 76 CG ARG A 6 -8.851 -5.862 4.010 1.00 0.00 C
|
| 87 |
+
ATOM 77 CD ARG A 6 -8.582 -6.884 5.106 1.00 0.00 C
|
| 88 |
+
ATOM 78 NE ARG A 6 -9.174 -8.181 4.792 1.00 0.00 N
|
| 89 |
+
ATOM 79 CZ ARG A 6 -10.245 -8.691 5.395 1.00 0.00 C
|
| 90 |
+
ATOM 80 NH1 ARG A 6 -10.863 -8.021 6.360 1.00 0.00 N
|
| 91 |
+
ATOM 81 NH2 ARG A 6 -10.700 -9.881 5.030 1.00 0.00 N
|
| 92 |
+
ATOM 82 H ARG A 6 -7.017 -5.089 1.552 1.00 0.00 H
|
| 93 |
+
ATOM 83 HA ARG A 6 -9.071 -3.531 2.803 1.00 0.00 H
|
| 94 |
+
ATOM 84 1HB ARG A 6 -6.817 -5.267 3.817 1.00 0.00 H
|
| 95 |
+
ATOM 85 2HB ARG A 6 -7.752 -4.298 4.946 1.00 0.00 H
|
| 96 |
+
ATOM 86 1HG ARG A 6 -9.822 -5.405 4.200 1.00 0.00 H
|
| 97 |
+
ATOM 87 2HG ARG A 6 -8.877 -6.385 3.053 1.00 0.00 H
|
| 98 |
+
ATOM 88 1HD ARG A 6 -7.507 -7.017 5.223 1.00 0.00 H
|
| 99 |
+
ATOM 89 2HD ARG A 6 -9.008 -6.531 6.045 1.00 0.00 H
|
| 100 |
+
ATOM 90 HE ARG A 6 -8.739 -8.732 4.064 1.00 0.00 H
|
| 101 |
+
ATOM 91 1HH1 ARG A 6 -10.521 -7.114 6.644 1.00 0.00 H
|
| 102 |
+
ATOM 92 2HH1 ARG A 6 -11.675 -8.418 6.810 1.00 0.00 H
|
| 103 |
+
ATOM 93 1HH2 ARG A 6 -10.234 -10.397 4.296 1.00 0.00 H
|
| 104 |
+
ATOM 94 2HH2 ARG A 6 -11.512 -10.272 5.484 1.00 0.00 H
|
| 105 |
+
ATOM 95 N LEU A 7 -6.151 -2.331 2.931 1.00 0.00 N
|
| 106 |
+
ATOM 96 CA LEU A 7 -5.421 -1.081 3.107 1.00 0.00 C
|
| 107 |
+
ATOM 97 C LEU A 7 -6.017 0.024 2.242 1.00 0.00 C
|
| 108 |
+
ATOM 98 O LEU A 7 -6.079 1.182 2.661 1.00 0.00 O
|
| 109 |
+
ATOM 99 CB LEU A 7 -3.941 -1.271 2.765 1.00 0.00 C
|
| 110 |
+
ATOM 100 CG LEU A 7 -3.158 -2.239 3.653 1.00 0.00 C
|
| 111 |
+
ATOM 101 CD1 LEU A 7 -1.730 -2.391 3.142 1.00 0.00 C
|
| 112 |
+
ATOM 102 CD2 LEU A 7 -3.165 -1.761 5.101 1.00 0.00 C
|
| 113 |
+
ATOM 103 H LEU A 7 -5.678 -3.124 2.522 1.00 0.00 H
|
| 114 |
+
ATOM 104 HA LEU A 7 -5.501 -0.778 4.150 1.00 0.00 H
|
| 115 |
+
ATOM 105 1HB LEU A 7 -3.865 -1.635 1.742 1.00 0.00 H
|
| 116 |
+
ATOM 106 2HB LEU A 7 -3.444 -0.303 2.822 1.00 0.00 H
|
| 117 |
+
ATOM 107 HG LEU A 7 -3.615 -3.228 3.605 1.00 0.00 H
|
| 118 |
+
ATOM 108 1HD1 LEU A 7 -1.185 -3.083 3.784 1.00 0.00 H
|
| 119 |
+
ATOM 109 2HD1 LEU A 7 -1.747 -2.780 2.124 1.00 0.00 H
|
| 120 |
+
ATOM 110 3HD1 LEU A 7 -1.235 -1.421 3.153 1.00 0.00 H
|
| 121 |
+
ATOM 111 1HD2 LEU A 7 -2.604 -2.463 5.719 1.00 0.00 H
|
| 122 |
+
ATOM 112 2HD2 LEU A 7 -2.704 -0.775 5.161 1.00 0.00 H
|
| 123 |
+
ATOM 113 3HD2 LEU A 7 -4.193 -1.703 5.460 1.00 0.00 H
|
| 124 |
+
ATOM 114 N MET A 8 -6.587 -0.312 1.290 1.00 0.00 N
|
| 125 |
+
ATOM 115 CA MET A 8 -7.062 0.624 0.275 1.00 0.00 C
|
| 126 |
+
ATOM 116 C MET A 8 -8.584 0.718 0.292 1.00 0.00 C
|
| 127 |
+
ATOM 117 O MET A 8 -9.173 1.459 -0.497 1.00 0.00 O
|
| 128 |
+
ATOM 118 CB MET A 8 -6.580 0.203 -1.114 1.00 0.00 C
|
| 129 |
+
ATOM 119 CG MET A 8 -5.066 0.147 -1.247 1.00 0.00 C
|
| 130 |
+
ATOM 120 SD MET A 8 -4.518 -0.001 -2.992 1.00 0.00 S
|
| 131 |
+
ATOM 121 CE MET A 8 -5.000 -1.717 -3.333 1.00 0.00 C
|
| 132 |
+
ATOM 122 H MET A 8 -6.758 -1.300 1.167 1.00 0.00 H
|
| 133 |
+
ATOM 123 HA MET A 8 -6.657 1.611 0.498 1.00 0.00 H
|
| 134 |
+
ATOM 124 1HB MET A 8 -6.979 -0.781 -1.354 1.00 0.00 H
|
| 135 |
+
ATOM 125 2HB MET A 8 -6.962 0.902 -1.859 1.00 0.00 H
|
| 136 |
+
ATOM 126 1HG MET A 8 -4.630 1.051 -0.823 1.00 0.00 H
|
| 137 |
+
ATOM 127 2HG MET A 8 -4.683 -0.709 -0.691 1.00 0.00 H
|
| 138 |
+
ATOM 128 1HE MET A 8 -4.736 -1.972 -4.360 1.00 0.00 H
|
| 139 |
+
ATOM 129 2HE MET A 8 -4.478 -2.385 -2.647 1.00 0.00 H
|
| 140 |
+
ATOM 130 3HE MET A 8 -6.077 -1.827 -3.197 1.00 0.00 H
|
| 141 |
+
ATOM 131 N GLY A 9 -9.189 -0.159 1.241 1.00 0.00 N
|
| 142 |
+
ATOM 132 CA GLY A 9 -10.640 -0.126 1.324 1.00 0.00 C
|
| 143 |
+
ATOM 133 C GLY A 9 -11.318 -0.986 0.274 1.00 0.00 C
|
| 144 |
+
ATOM 134 O GLY A 9 -12.370 -0.617 -0.253 1.00 0.00 O
|
| 145 |
+
ATOM 135 H GLY A 9 -8.676 -0.786 1.844 1.00 0.00 H
|
| 146 |
+
ATOM 136 1HA GLY A 9 -10.956 -0.466 2.310 1.00 0.00 H
|
| 147 |
+
ATOM 137 2HA GLY A 9 -10.987 0.900 1.212 1.00 0.00 H
|
| 148 |
+
ATOM 138 N MET A 10 -10.580 -1.896 -0.195 1.00 0.00 N
|
| 149 |
+
ATOM 139 CA MET A 10 -11.093 -2.859 -1.166 1.00 0.00 C
|
| 150 |
+
ATOM 140 C MET A 10 -11.011 -4.280 -0.618 1.00 0.00 C
|
| 151 |
+
ATOM 141 O MET A 10 -10.427 -4.515 0.440 1.00 0.00 O
|
| 152 |
+
ATOM 142 CB MET A 10 -10.321 -2.760 -2.482 1.00 0.00 C
|
| 153 |
+
ATOM 143 CG MET A 10 -10.358 -1.377 -3.112 1.00 0.00 C
|
| 154 |
+
ATOM 144 SD MET A 10 -9.346 -1.273 -4.639 1.00 0.00 S
|
| 155 |
+
ATOM 145 CE MET A 10 -10.484 -2.033 -5.830 1.00 0.00 C
|
| 156 |
+
ATOM 146 H MET A 10 -9.617 -1.963 0.103 1.00 0.00 H
|
| 157 |
+
ATOM 147 HA MET A 10 -12.141 -2.630 -1.360 1.00 0.00 H
|
| 158 |
+
ATOM 148 1HB MET A 10 -9.279 -3.029 -2.313 1.00 0.00 H
|
| 159 |
+
ATOM 149 2HB MET A 10 -10.731 -3.472 -3.199 1.00 0.00 H
|
| 160 |
+
ATOM 150 1HG MET A 10 -11.387 -1.118 -3.360 1.00 0.00 H
|
| 161 |
+
ATOM 151 2HG MET A 10 -9.984 -0.642 -2.399 1.00 0.00 H
|
| 162 |
+
ATOM 152 1HE MET A 10 -10.021 -2.049 -6.817 1.00 0.00 H
|
| 163 |
+
ATOM 153 2HE MET A 10 -10.710 -3.053 -5.518 1.00 0.00 H
|
| 164 |
+
ATOM 154 3HE MET A 10 -11.407 -1.454 -5.872 1.00 0.00 H
|
| 165 |
+
TER
|
| 166 |
+
##Begin comments##
|
| 167 |
+
BINARY SILENTFILE
|
| 168 |
+
##End comments##
|
| 169 |
+
|
| 170 |
+
score 146.325
|
| 171 |
+
silent_score 146.325
|
| 172 |
+
time 0
|
| 173 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_100_173_0001.pdb
ADDED
|
@@ -0,0 +1,156 @@
|
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|
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|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N ARG A 1 C ARG A 10 1.10
|
| 11 |
+
ATOM 1 N ARG A 1 12.265 1.030 4.577 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ARG A 1 13.215 2.097 4.283 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ARG A 1 12.605 3.466 4.563 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ARG A 1 13.322 4.447 4.762 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ARG A 1 13.680 2.018 2.827 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG ARG A 1 14.596 0.841 2.536 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD ARG A 1 14.944 0.749 1.056 1.00 0.00 C
|
| 18 |
+
ATOM 8 NE ARG A 1 16.073 -0.147 0.823 1.00 0.00 N
|
| 19 |
+
ATOM 9 CZ ARG A 1 16.092 -1.123 -0.080 1.00 0.00 C
|
| 20 |
+
ATOM 10 NH1 ARG A 1 15.037 -1.350 -0.856 1.00 0.00 N
|
| 21 |
+
ATOM 11 NH2 ARG A 1 17.172 -1.879 -0.209 1.00 0.00 N
|
| 22 |
+
ATOM 12 H ARG A 1 11.738 0.618 3.820 1.00 0.00 H
|
| 23 |
+
ATOM 13 HA ARG A 1 14.083 1.976 4.932 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HB ARG A 1 12.813 1.943 2.172 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HB ARG A 1 14.210 2.933 2.564 1.00 0.00 H
|
| 26 |
+
ATOM 16 1HG ARG A 1 15.523 0.953 3.099 1.00 0.00 H
|
| 27 |
+
ATOM 17 2HG ARG A 1 14.102 -0.086 2.830 1.00 0.00 H
|
| 28 |
+
ATOM 18 1HD ARG A 1 14.085 0.370 0.503 1.00 0.00 H
|
| 29 |
+
ATOM 19 2HD ARG A 1 15.208 1.738 0.682 1.00 0.00 H
|
| 30 |
+
ATOM 20 HE ARG A 1 16.901 -0.017 1.389 1.00 0.00 H
|
| 31 |
+
ATOM 21 1HH1 ARG A 1 14.209 -0.778 -0.763 1.00 0.00 H
|
| 32 |
+
ATOM 22 2HH1 ARG A 1 15.063 -2.094 -1.538 1.00 0.00 H
|
| 33 |
+
ATOM 23 1HH2 ARG A 1 17.978 -1.713 0.378 1.00 0.00 H
|
| 34 |
+
ATOM 24 2HH2 ARG A 1 17.190 -2.621 -0.893 1.00 0.00 H
|
| 35 |
+
ATOM 25 N LEU A 2 11.354 3.569 4.586 1.00 0.00 N
|
| 36 |
+
ATOM 26 CA LEU A 2 10.760 4.899 4.667 1.00 0.00 C
|
| 37 |
+
ATOM 27 C LEU A 2 9.698 4.954 5.760 1.00 0.00 C
|
| 38 |
+
ATOM 28 O LEU A 2 9.095 6.004 5.993 1.00 0.00 O
|
| 39 |
+
ATOM 29 CB LEU A 2 10.146 5.295 3.322 1.00 0.00 C
|
| 40 |
+
ATOM 30 CG LEU A 2 11.116 5.429 2.147 1.00 0.00 C
|
| 41 |
+
ATOM 31 CD1 LEU A 2 10.347 5.640 0.847 1.00 0.00 C
|
| 42 |
+
ATOM 32 CD2 LEU A 2 12.093 6.574 2.388 1.00 0.00 C
|
| 43 |
+
ATOM 33 H LEU A 2 10.749 2.761 4.550 1.00 0.00 H
|
| 44 |
+
ATOM 34 HA LEU A 2 11.544 5.613 4.915 1.00 0.00 H
|
| 45 |
+
ATOM 35 1HB LEU A 2 9.403 4.549 3.046 1.00 0.00 H
|
| 46 |
+
ATOM 36 2HB LEU A 2 9.642 6.254 3.439 1.00 0.00 H
|
| 47 |
+
ATOM 37 HG LEU A 2 11.679 4.502 2.032 1.00 0.00 H
|
| 48 |
+
ATOM 38 1HD1 LEU A 2 11.050 5.734 0.019 1.00 0.00 H
|
| 49 |
+
ATOM 39 2HD1 LEU A 2 9.691 4.788 0.670 1.00 0.00 H
|
| 50 |
+
ATOM 40 3HD1 LEU A 2 9.751 6.549 0.921 1.00 0.00 H
|
| 51 |
+
ATOM 41 1HD2 LEU A 2 12.776 6.654 1.542 1.00 0.00 H
|
| 52 |
+
ATOM 42 2HD2 LEU A 2 11.540 7.507 2.497 1.00 0.00 H
|
| 53 |
+
ATOM 43 3HD2 LEU A 2 12.663 6.381 3.297 1.00 0.00 H
|
| 54 |
+
ATOM 44 N GLY A 3 9.684 3.772 6.424 1.00 0.00 N
|
| 55 |
+
ATOM 45 CA GLY A 3 8.815 3.683 7.586 1.00 0.00 C
|
| 56 |
+
ATOM 46 C GLY A 3 7.455 3.089 7.271 1.00 0.00 C
|
| 57 |
+
ATOM 47 O GLY A 3 6.478 3.352 7.976 1.00 0.00 O
|
| 58 |
+
ATOM 48 H GLY A 3 10.234 2.968 6.158 1.00 0.00 H
|
| 59 |
+
ATOM 49 1HA GLY A 3 9.293 3.073 8.352 1.00 0.00 H
|
| 60 |
+
ATOM 50 2HA GLY A 3 8.672 4.676 8.010 1.00 0.00 H
|
| 61 |
+
ATOM 51 N GLY A 4 7.610 2.217 6.262 1.00 0.00 N
|
| 62 |
+
ATOM 52 CA GLY A 4 6.374 1.592 5.819 1.00 0.00 C
|
| 63 |
+
ATOM 53 C GLY A 4 6.227 0.159 6.294 1.00 0.00 C
|
| 64 |
+
ATOM 54 O GLY A 4 7.022 -0.316 7.107 1.00 0.00 O
|
| 65 |
+
ATOM 55 H GLY A 4 8.477 1.971 5.806 1.00 0.00 H
|
| 66 |
+
ATOM 56 1HA GLY A 4 5.524 2.169 6.182 1.00 0.00 H
|
| 67 |
+
ATOM 57 2HA GLY A 4 6.330 1.605 4.731 1.00 0.00 H
|
| 68 |
+
ATOM 58 N THR A 5 5.226 -0.575 5.922 1.00 0.00 N
|
| 69 |
+
ATOM 59 CA THR A 5 5.015 -1.876 6.548 1.00 0.00 C
|
| 70 |
+
ATOM 60 C THR A 5 5.373 -3.003 5.584 1.00 0.00 C
|
| 71 |
+
ATOM 61 O THR A 5 5.317 -4.180 5.949 1.00 0.00 O
|
| 72 |
+
ATOM 62 CB THR A 5 3.558 -2.041 7.016 1.00 0.00 C
|
| 73 |
+
ATOM 63 OG1 THR A 5 2.681 -1.887 5.893 1.00 0.00 O
|
| 74 |
+
ATOM 64 CG2 THR A 5 3.199 -1.001 8.073 1.00 0.00 C
|
| 75 |
+
ATOM 65 H THR A 5 4.586 -0.264 5.205 1.00 0.00 H
|
| 76 |
+
ATOM 66 HA THR A 5 5.664 -1.949 7.421 1.00 0.00 H
|
| 77 |
+
ATOM 67 HB THR A 5 3.423 -3.036 7.440 1.00 0.00 H
|
| 78 |
+
ATOM 68 HG1 THR A 5 3.200 -1.716 5.103 1.00 0.00 H
|
| 79 |
+
ATOM 69 1HG2 THR A 5 2.164 -1.142 8.385 1.00 0.00 H
|
| 80 |
+
ATOM 70 2HG2 THR A 5 3.857 -1.115 8.934 1.00 0.00 H
|
| 81 |
+
ATOM 71 3HG2 THR A 5 3.319 -0.002 7.656 1.00 0.00 H
|
| 82 |
+
ATOM 72 N SER A 6 5.640 -2.977 4.354 1.00 0.00 N
|
| 83 |
+
ATOM 73 CA SER A 6 6.168 -3.922 3.375 1.00 0.00 C
|
| 84 |
+
ATOM 74 C SER A 6 7.693 -3.903 3.356 1.00 0.00 C
|
| 85 |
+
ATOM 75 O SER A 6 8.315 -3.012 3.938 1.00 0.00 O
|
| 86 |
+
ATOM 76 CB SER A 6 5.628 -3.606 1.980 1.00 0.00 C
|
| 87 |
+
ATOM 77 OG SER A 6 5.537 -2.206 1.781 1.00 0.00 O
|
| 88 |
+
ATOM 78 H SER A 6 5.401 -2.042 4.056 1.00 0.00 H
|
| 89 |
+
ATOM 79 HA SER A 6 5.846 -4.926 3.654 1.00 0.00 H
|
| 90 |
+
ATOM 80 1HB SER A 6 6.285 -4.043 1.228 1.00 0.00 H
|
| 91 |
+
ATOM 81 2HB SER A 6 4.645 -4.060 1.859 1.00 0.00 H
|
| 92 |
+
ATOM 82 HG SER A 6 5.846 -1.802 2.595 1.00 0.00 H
|
| 93 |
+
ATOM 83 N GLU A 7 8.149 -4.818 2.728 1.00 0.00 N
|
| 94 |
+
ATOM 84 CA GLU A 7 9.607 -4.856 2.658 1.00 0.00 C
|
| 95 |
+
ATOM 85 C GLU A 7 10.164 -3.568 2.059 1.00 0.00 C
|
| 96 |
+
ATOM 86 O GLU A 7 11.156 -3.026 2.551 1.00 0.00 O
|
| 97 |
+
ATOM 87 CB GLU A 7 10.075 -6.063 1.841 1.00 0.00 C
|
| 98 |
+
ATOM 88 CG GLU A 7 11.587 -6.229 1.800 1.00 0.00 C
|
| 99 |
+
ATOM 89 CD GLU A 7 12.182 -6.637 3.138 1.00 0.00 C
|
| 100 |
+
ATOM 90 OE1 GLU A 7 13.428 -6.660 3.266 1.00 0.00 O
|
| 101 |
+
ATOM 91 OE2 GLU A 7 11.398 -6.937 4.065 1.00 0.00 O
|
| 102 |
+
ATOM 92 H GLU A 7 7.615 -5.537 2.262 1.00 0.00 H
|
| 103 |
+
ATOM 93 HA GLU A 7 10.000 -4.948 3.671 1.00 0.00 H
|
| 104 |
+
ATOM 94 1HB GLU A 7 9.644 -6.974 2.258 1.00 0.00 H
|
| 105 |
+
ATOM 95 2HB GLU A 7 9.715 -5.970 0.816 1.00 0.00 H
|
| 106 |
+
ATOM 96 1HG GLU A 7 11.839 -6.989 1.060 1.00 0.00 H
|
| 107 |
+
ATOM 97 2HG GLU A 7 12.037 -5.289 1.483 1.00 0.00 H
|
| 108 |
+
ATOM 98 N ALA A 8 9.574 -3.138 1.151 1.00 0.00 N
|
| 109 |
+
ATOM 99 CA ALA A 8 9.889 -1.911 0.424 1.00 0.00 C
|
| 110 |
+
ATOM 100 C ALA A 8 9.692 -0.683 1.308 1.00 0.00 C
|
| 111 |
+
ATOM 101 O ALA A 8 10.474 0.268 1.243 1.00 0.00 O
|
| 112 |
+
ATOM 102 CB ALA A 8 9.030 -1.802 -0.833 1.00 0.00 C
|
| 113 |
+
ATOM 103 H ALA A 8 8.777 -3.688 0.865 1.00 0.00 H
|
| 114 |
+
ATOM 104 HA ALA A 8 10.938 -1.950 0.132 1.00 0.00 H
|
| 115 |
+
ATOM 105 1HB ALA A 8 9.277 -0.882 -1.364 1.00 0.00 H
|
| 116 |
+
ATOM 106 2HB ALA A 8 9.223 -2.657 -1.481 1.00 0.00 H
|
| 117 |
+
ATOM 107 3HB ALA A 8 7.978 -1.788 -0.554 1.00 0.00 H
|
| 118 |
+
ATOM 108 N ALA A 9 8.926 -0.829 2.294 1.00 0.00 N
|
| 119 |
+
ATOM 109 CA ALA A 9 8.469 0.260 3.153 1.00 0.00 C
|
| 120 |
+
ATOM 110 C ALA A 9 9.415 0.462 4.333 1.00 0.00 C
|
| 121 |
+
ATOM 111 O ALA A 9 9.538 1.573 4.855 1.00 0.00 O
|
| 122 |
+
ATOM 112 CB ALA A 9 7.052 -0.014 3.652 1.00 0.00 C
|
| 123 |
+
ATOM 113 H ALA A 9 8.618 -1.771 2.488 1.00 0.00 H
|
| 124 |
+
ATOM 114 HA ALA A 9 8.464 1.177 2.564 1.00 0.00 H
|
| 125 |
+
ATOM 115 1HB ALA A 9 6.726 0.807 4.291 1.00 0.00 H
|
| 126 |
+
ATOM 116 2HB ALA A 9 6.377 -0.101 2.801 1.00 0.00 H
|
| 127 |
+
ATOM 117 3HB ALA A 9 7.040 -0.942 4.221 1.00 0.00 H
|
| 128 |
+
ATOM 118 N ARG A 10 10.261 -0.421 4.791 1.00 0.00 N
|
| 129 |
+
ATOM 119 CA ARG A 10 11.232 -0.348 5.878 1.00 0.00 C
|
| 130 |
+
ATOM 120 C ARG A 10 12.229 0.782 5.645 1.00 0.00 C
|
| 131 |
+
ATOM 121 O ARG A 10 12.852 1.276 6.584 1.00 0.00 O
|
| 132 |
+
ATOM 122 CB ARG A 10 11.972 -1.679 6.028 1.00 0.00 C
|
| 133 |
+
ATOM 123 CG ARG A 10 12.223 -2.084 7.472 1.00 0.00 C
|
| 134 |
+
ATOM 124 CD ARG A 10 13.157 -3.283 7.567 1.00 0.00 C
|
| 135 |
+
ATOM 125 NE ARG A 10 14.453 -3.006 6.953 1.00 0.00 N
|
| 136 |
+
ATOM 126 CZ ARG A 10 15.447 -2.351 7.544 1.00 0.00 C
|
| 137 |
+
ATOM 127 NH1 ARG A 10 15.313 -1.889 8.783 1.00 0.00 N
|
| 138 |
+
ATOM 128 NH2 ARG A 10 16.585 -2.154 6.894 1.00 0.00 N
|
| 139 |
+
ATOM 129 H ARG A 10 10.179 -1.277 4.261 1.00 0.00 H
|
| 140 |
+
ATOM 130 HA ARG A 10 10.698 -0.140 6.806 1.00 0.00 H
|
| 141 |
+
ATOM 131 1HB ARG A 10 11.398 -2.470 5.549 1.00 0.00 H
|
| 142 |
+
ATOM 132 2HB ARG A 10 12.935 -1.619 5.520 1.00 0.00 H
|
| 143 |
+
ATOM 133 1HG ARG A 10 12.678 -1.252 8.010 1.00 0.00 H
|
| 144 |
+
ATOM 134 2HG ARG A 10 11.277 -2.348 7.946 1.00 0.00 H
|
| 145 |
+
ATOM 135 1HD ARG A 10 13.320 -3.535 8.614 1.00 0.00 H
|
| 146 |
+
ATOM 136 2HD ARG A 10 12.709 -4.134 7.055 1.00 0.00 H
|
| 147 |
+
ATOM 137 HE ARG A 10 14.606 -3.336 6.009 1.00 0.00 H
|
| 148 |
+
ATOM 138 1HH1 ARG A 10 14.449 -2.034 9.286 1.00 0.00 H
|
| 149 |
+
ATOM 139 2HH1 ARG A 10 16.075 -1.393 9.222 1.00 0.00 H
|
| 150 |
+
ATOM 140 1HH2 ARG A 10 16.695 -2.502 5.951 1.00 0.00 H
|
| 151 |
+
ATOM 141 2HH2 ARG A 10 17.341 -1.657 7.340 1.00 0.00 H
|
| 152 |
+
TER
|
| 153 |
+
score 107.737
|
| 154 |
+
silent_score 107.737
|
| 155 |
+
time 0
|
| 156 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_100_212_0001.pdb
ADDED
|
@@ -0,0 +1,166 @@
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|
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|
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|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N THR A 1 C PRO A 10 1.18
|
| 11 |
+
ATOM 1 N THR A 1 -1.825 -6.192 -14.510 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA THR A 1 -2.614 -6.510 -15.695 1.00 0.00 C
|
| 13 |
+
ATOM 3 C THR A 1 -4.101 -6.562 -15.357 1.00 0.00 C
|
| 14 |
+
ATOM 4 O THR A 1 -4.486 -6.468 -14.192 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB THR A 1 -2.178 -7.852 -16.313 1.00 0.00 C
|
| 16 |
+
ATOM 6 OG1 THR A 1 -2.465 -8.911 -15.391 1.00 0.00 O
|
| 17 |
+
ATOM 7 CG2 THR A 1 -0.685 -7.855 -16.624 1.00 0.00 C
|
| 18 |
+
ATOM 8 H THR A 1 -1.469 -6.945 -13.939 1.00 0.00 H
|
| 19 |
+
ATOM 9 HA THR A 1 -2.457 -5.726 -16.436 1.00 0.00 H
|
| 20 |
+
ATOM 10 HB THR A 1 -2.730 -8.024 -17.237 1.00 0.00 H
|
| 21 |
+
ATOM 11 HG1 THR A 1 -2.864 -8.545 -14.598 1.00 0.00 H
|
| 22 |
+
ATOM 12 1HG2 THR A 1 -0.406 -8.814 -17.059 1.00 0.00 H
|
| 23 |
+
ATOM 13 2HG2 THR A 1 -0.459 -7.056 -17.330 1.00 0.00 H
|
| 24 |
+
ATOM 14 3HG2 THR A 1 -0.122 -7.697 -15.705 1.00 0.00 H
|
| 25 |
+
ATOM 15 N LEU A 2 -4.841 -6.723 -16.550 1.00 0.00 N
|
| 26 |
+
ATOM 16 CA LEU A 2 -6.291 -6.640 -16.414 1.00 0.00 C
|
| 27 |
+
ATOM 17 C LEU A 2 -6.820 -7.769 -15.536 1.00 0.00 C
|
| 28 |
+
ATOM 18 O LEU A 2 -7.627 -7.533 -14.634 1.00 0.00 O
|
| 29 |
+
ATOM 19 CB LEU A 2 -6.962 -6.690 -17.789 1.00 0.00 C
|
| 30 |
+
ATOM 20 CG LEU A 2 -8.482 -6.522 -17.808 1.00 0.00 C
|
| 31 |
+
ATOM 21 CD1 LEU A 2 -8.859 -5.073 -17.518 1.00 0.00 C
|
| 32 |
+
ATOM 22 CD2 LEU A 2 -9.053 -6.969 -19.149 1.00 0.00 C
|
| 33 |
+
ATOM 23 H LEU A 2 -4.441 -6.887 -17.463 1.00 0.00 H
|
| 34 |
+
ATOM 24 HA LEU A 2 -6.540 -5.692 -15.939 1.00 0.00 H
|
| 35 |
+
ATOM 25 1HB LEU A 2 -6.540 -5.902 -18.410 1.00 0.00 H
|
| 36 |
+
ATOM 26 2HB LEU A 2 -6.735 -7.650 -18.252 1.00 0.00 H
|
| 37 |
+
ATOM 27 HG LEU A 2 -8.925 -7.127 -17.016 1.00 0.00 H
|
| 38 |
+
ATOM 28 1HD1 LEU A 2 -9.944 -4.969 -17.535 1.00 0.00 H
|
| 39 |
+
ATOM 29 2HD1 LEU A 2 -8.483 -4.789 -16.535 1.00 0.00 H
|
| 40 |
+
ATOM 30 3HD1 LEU A 2 -8.421 -4.425 -18.276 1.00 0.00 H
|
| 41 |
+
ATOM 31 1HD2 LEU A 2 -10.136 -6.843 -19.144 1.00 0.00 H
|
| 42 |
+
ATOM 32 2HD2 LEU A 2 -8.621 -6.365 -19.948 1.00 0.00 H
|
| 43 |
+
ATOM 33 3HD2 LEU A 2 -8.811 -8.019 -19.316 1.00 0.00 H
|
| 44 |
+
ATOM 34 N GLU A 3 -6.461 -8.898 -15.670 1.00 0.00 N
|
| 45 |
+
ATOM 35 CA GLU A 3 -6.799 -10.065 -14.861 1.00 0.00 C
|
| 46 |
+
ATOM 36 C GLU A 3 -6.268 -9.922 -13.438 1.00 0.00 C
|
| 47 |
+
ATOM 37 O GLU A 3 -6.979 -10.213 -12.473 1.00 0.00 O
|
| 48 |
+
ATOM 38 CB GLU A 3 -6.247 -11.342 -15.502 1.00 0.00 C
|
| 49 |
+
ATOM 39 CG GLU A 3 -7.038 -11.813 -16.714 1.00 0.00 C
|
| 50 |
+
ATOM 40 CD GLU A 3 -6.236 -11.779 -18.005 1.00 0.00 C
|
| 51 |
+
ATOM 41 OE1 GLU A 3 -6.816 -12.025 -19.086 1.00 0.00 O
|
| 52 |
+
ATOM 42 OE2 GLU A 3 -5.017 -11.506 -17.934 1.00 0.00 O
|
| 53 |
+
ATOM 43 H GLU A 3 -5.843 -9.010 -16.461 1.00 0.00 H
|
| 54 |
+
ATOM 44 HA GLU A 3 -7.885 -10.145 -14.806 1.00 0.00 H
|
| 55 |
+
ATOM 45 1HB GLU A 3 -5.215 -11.177 -15.813 1.00 0.00 H
|
| 56 |
+
ATOM 46 2HB GLU A 3 -6.242 -12.146 -14.766 1.00 0.00 H
|
| 57 |
+
ATOM 47 1HG GLU A 3 -7.375 -12.835 -16.540 1.00 0.00 H
|
| 58 |
+
ATOM 48 2HG GLU A 3 -7.919 -11.183 -16.827 1.00 0.00 H
|
| 59 |
+
ATOM 49 N GLU A 4 -5.294 -9.287 -13.317 1.00 0.00 N
|
| 60 |
+
ATOM 50 CA GLU A 4 -4.613 -9.109 -12.038 1.00 0.00 C
|
| 61 |
+
ATOM 51 C GLU A 4 -5.210 -7.945 -11.252 1.00 0.00 C
|
| 62 |
+
ATOM 52 O GLU A 4 -5.318 -8.009 -10.026 1.00 0.00 O
|
| 63 |
+
ATOM 53 CB GLU A 4 -3.114 -8.884 -12.254 1.00 0.00 C
|
| 64 |
+
ATOM 54 CG GLU A 4 -2.356 -10.138 -12.664 1.00 0.00 C
|
| 65 |
+
ATOM 55 CD GLU A 4 -0.908 -9.869 -13.040 1.00 0.00 C
|
| 66 |
+
ATOM 56 OE1 GLU A 4 -0.138 -10.839 -13.224 1.00 0.00 O
|
| 67 |
+
ATOM 57 OE2 GLU A 4 -0.540 -8.678 -13.152 1.00 0.00 O
|
| 68 |
+
ATOM 58 H GLU A 4 -4.914 -8.845 -14.142 1.00 0.00 H
|
| 69 |
+
ATOM 59 HA GLU A 4 -4.747 -10.015 -11.446 1.00 0.00 H
|
| 70 |
+
ATOM 60 1HB GLU A 4 -2.967 -8.130 -13.028 1.00 0.00 H
|
| 71 |
+
ATOM 61 2HB GLU A 4 -2.667 -8.502 -11.336 1.00 0.00 H
|
| 72 |
+
ATOM 62 1HG GLU A 4 -2.375 -10.848 -11.838 1.00 0.00 H
|
| 73 |
+
ATOM 63 2HG GLU A 4 -2.864 -10.596 -13.512 1.00 0.00 H
|
| 74 |
+
ATOM 64 N TRP A 5 -5.701 -6.800 -11.741 1.00 0.00 N
|
| 75 |
+
ATOM 65 CA TRP A 5 -6.491 -5.730 -11.141 1.00 0.00 C
|
| 76 |
+
ATOM 66 C TRP A 5 -7.698 -6.296 -10.400 1.00 0.00 C
|
| 77 |
+
ATOM 67 O TRP A 5 -8.006 -5.868 -9.285 1.00 0.00 O
|
| 78 |
+
ATOM 68 CB TRP A 5 -6.952 -4.737 -12.211 1.00 0.00 C
|
| 79 |
+
ATOM 69 CG TRP A 5 -6.451 -3.339 -12.000 1.00 0.00 C
|
| 80 |
+
ATOM 70 CD1 TRP A 5 -5.147 -2.932 -11.937 1.00 0.00 C
|
| 81 |
+
ATOM 71 CD2 TRP A 5 -7.248 -2.164 -11.820 1.00 0.00 C
|
| 82 |
+
ATOM 72 NE1 TRP A 5 -5.086 -1.574 -11.729 1.00 0.00 N
|
| 83 |
+
ATOM 73 CE2 TRP A 5 -6.360 -1.079 -11.654 1.00 0.00 C
|
| 84 |
+
ATOM 74 CE3 TRP A 5 -8.628 -1.924 -11.785 1.00 0.00 C
|
| 85 |
+
ATOM 75 CZ2 TRP A 5 -6.808 0.229 -11.455 1.00 0.00 C
|
| 86 |
+
ATOM 76 CZ3 TRP A 5 -9.072 -0.622 -11.586 1.00 0.00 C
|
| 87 |
+
ATOM 77 CH2 TRP A 5 -8.163 0.437 -11.424 1.00 0.00 C
|
| 88 |
+
ATOM 78 H TRP A 5 -5.436 -6.730 -12.713 1.00 0.00 H
|
| 89 |
+
ATOM 79 HA TRP A 5 -5.866 -5.201 -10.422 1.00 0.00 H
|
| 90 |
+
ATOM 80 1HB TRP A 5 -6.613 -5.074 -13.191 1.00 0.00 H
|
| 91 |
+
ATOM 81 2HB TRP A 5 -8.041 -4.707 -12.234 1.00 0.00 H
|
| 92 |
+
ATOM 82 HD1 TRP A 5 -4.284 -3.588 -12.037 1.00 0.00 H
|
| 93 |
+
ATOM 83 HE1 TRP A 5 -4.240 -1.029 -11.644 1.00 0.00 H
|
| 94 |
+
ATOM 84 HE3 TRP A 5 -9.338 -2.740 -11.914 1.00 0.00 H
|
| 95 |
+
ATOM 85 HZ2 TRP A 5 -6.119 1.065 -11.329 1.00 0.00 H
|
| 96 |
+
ATOM 86 HZ3 TRP A 5 -10.147 -0.443 -11.558 1.00 0.00 H
|
| 97 |
+
ATOM 87 HH2 TRP A 5 -8.546 1.446 -11.270 1.00 0.00 H
|
| 98 |
+
ATOM 88 N LEU A 6 -8.112 -7.192 -11.075 1.00 0.00 N
|
| 99 |
+
ATOM 89 CA LEU A 6 -9.292 -7.790 -10.459 1.00 0.00 C
|
| 100 |
+
ATOM 90 C LEU A 6 -8.921 -8.528 -9.178 1.00 0.00 C
|
| 101 |
+
ATOM 91 O LEU A 6 -9.714 -8.581 -8.235 1.00 0.00 O
|
| 102 |
+
ATOM 92 CB LEU A 6 -9.978 -8.749 -11.435 1.00 0.00 C
|
| 103 |
+
ATOM 93 CG LEU A 6 -10.701 -8.109 -12.621 1.00 0.00 C
|
| 104 |
+
ATOM 94 CD1 LEU A 6 -11.141 -9.179 -13.614 1.00 0.00 C
|
| 105 |
+
ATOM 95 CD2 LEU A 6 -11.896 -7.292 -12.141 1.00 0.00 C
|
| 106 |
+
ATOM 96 H LEU A 6 -7.775 -7.561 -11.953 1.00 0.00 H
|
| 107 |
+
ATOM 97 HA LEU A 6 -9.990 -6.993 -10.205 1.00 0.00 H
|
| 108 |
+
ATOM 98 1HB LEU A 6 -9.229 -9.428 -11.839 1.00 0.00 H
|
| 109 |
+
ATOM 99 2HB LEU A 6 -10.713 -9.337 -10.886 1.00 0.00 H
|
| 110 |
+
ATOM 100 HG LEU A 6 -10.014 -7.451 -13.154 1.00 0.00 H
|
| 111 |
+
ATOM 101 1HD1 LEU A 6 -11.654 -8.708 -14.453 1.00 0.00 H
|
| 112 |
+
ATOM 102 2HD1 LEU A 6 -10.267 -9.717 -13.980 1.00 0.00 H
|
| 113 |
+
ATOM 103 3HD1 LEU A 6 -11.817 -9.877 -13.121 1.00 0.00 H
|
| 114 |
+
ATOM 104 1HD2 LEU A 6 -12.398 -6.843 -12.999 1.00 0.00 H
|
| 115 |
+
ATOM 105 2HD2 LEU A 6 -12.593 -7.943 -11.612 1.00 0.00 H
|
| 116 |
+
ATOM 106 3HD2 LEU A 6 -11.553 -6.505 -11.469 1.00 0.00 H
|
| 117 |
+
ATOM 107 N MET A 7 -7.683 -8.926 -9.187 1.00 0.00 N
|
| 118 |
+
ATOM 108 CA MET A 7 -7.155 -9.654 -8.036 1.00 0.00 C
|
| 119 |
+
ATOM 109 C MET A 7 -6.136 -8.809 -7.279 1.00 0.00 C
|
| 120 |
+
ATOM 110 O MET A 7 -5.570 -9.258 -6.281 1.00 0.00 O
|
| 121 |
+
ATOM 111 CB MET A 7 -6.515 -10.971 -8.480 1.00 0.00 C
|
| 122 |
+
ATOM 112 CG MET A 7 -7.489 -11.933 -9.141 1.00 0.00 C
|
| 123 |
+
ATOM 113 SD MET A 7 -6.705 -13.531 -9.585 1.00 0.00 S
|
| 124 |
+
ATOM 114 CE MET A 7 -7.878 -14.686 -8.822 1.00 0.00 C
|
| 125 |
+
ATOM 115 H MET A 7 -7.077 -8.743 -9.974 1.00 0.00 H
|
| 126 |
+
ATOM 116 HA MET A 7 -7.980 -9.879 -7.361 1.00 0.00 H
|
| 127 |
+
ATOM 117 1HB MET A 7 -5.710 -10.765 -9.184 1.00 0.00 H
|
| 128 |
+
ATOM 118 2HB MET A 7 -6.075 -11.471 -7.616 1.00 0.00 H
|
| 129 |
+
ATOM 119 1HG MET A 7 -8.320 -12.131 -8.465 1.00 0.00 H
|
| 130 |
+
ATOM 120 2HG MET A 7 -7.889 -11.480 -10.048 1.00 0.00 H
|
| 131 |
+
ATOM 121 1HE MET A 7 -7.548 -15.710 -8.999 1.00 0.00 H
|
| 132 |
+
ATOM 122 2HE MET A 7 -7.926 -14.500 -7.748 1.00 0.00 H
|
| 133 |
+
ATOM 123 3HE MET A 7 -8.867 -14.543 -9.259 1.00 0.00 H
|
| 134 |
+
ATOM 124 N GLY A 8 -5.948 -7.638 -7.822 1.00 0.00 N
|
| 135 |
+
ATOM 125 CA GLY A 8 -5.070 -6.644 -7.225 1.00 0.00 C
|
| 136 |
+
ATOM 126 C GLY A 8 -3.694 -6.604 -7.861 1.00 0.00 C
|
| 137 |
+
ATOM 127 O GLY A 8 -2.746 -6.081 -7.271 1.00 0.00 O
|
| 138 |
+
ATOM 128 H GLY A 8 -6.428 -7.417 -8.683 1.00 0.00 H
|
| 139 |
+
ATOM 129 1HA GLY A 8 -5.524 -5.657 -7.314 1.00 0.00 H
|
| 140 |
+
ATOM 130 2HA GLY A 8 -4.957 -6.851 -6.161 1.00 0.00 H
|
| 141 |
+
ATOM 131 N GLY A 9 -3.521 -6.864 -9.167 1.00 0.00 N
|
| 142 |
+
ATOM 132 CA GLY A 9 -2.247 -6.796 -9.866 1.00 0.00 C
|
| 143 |
+
ATOM 133 C GLY A 9 -2.287 -5.903 -11.092 1.00 0.00 C
|
| 144 |
+
ATOM 134 O GLY A 9 -3.283 -5.220 -11.337 1.00 0.00 O
|
| 145 |
+
ATOM 135 H GLY A 9 -4.351 -7.124 -9.681 1.00 0.00 H
|
| 146 |
+
ATOM 136 1HA GLY A 9 -1.479 -6.424 -9.188 1.00 0.00 H
|
| 147 |
+
ATOM 137 2HA GLY A 9 -1.947 -7.797 -10.173 1.00 0.00 H
|
| 148 |
+
ATOM 138 N PRO A 10 -1.087 -5.908 -11.896 1.00 0.00 N
|
| 149 |
+
ATOM 139 CA PRO A 10 -0.907 -4.814 -12.853 1.00 0.00 C
|
| 150 |
+
ATOM 140 C PRO A 10 -1.587 -5.084 -14.193 1.00 0.00 C
|
| 151 |
+
ATOM 141 O PRO A 10 -1.889 -4.157 -14.945 1.00 0.00 O
|
| 152 |
+
ATOM 142 CB PRO A 10 0.613 -4.737 -13.018 1.00 0.00 C
|
| 153 |
+
ATOM 143 CG PRO A 10 1.111 -6.083 -12.601 1.00 0.00 C
|
| 154 |
+
ATOM 144 CD PRO A 10 0.187 -6.630 -11.552 1.00 0.00 C
|
| 155 |
+
ATOM 145 HA PRO A 10 -1.301 -3.884 -12.418 1.00 0.00 H
|
| 156 |
+
ATOM 146 1HB PRO A 10 0.867 -4.498 -14.061 1.00 0.00 H
|
| 157 |
+
ATOM 147 2HB PRO A 10 1.018 -3.926 -12.395 1.00 0.00 H
|
| 158 |
+
ATOM 148 1HG PRO A 10 1.153 -6.758 -13.469 1.00 0.00 H
|
| 159 |
+
ATOM 149 2HG PRO A 10 2.136 -6.004 -12.210 1.00 0.00 H
|
| 160 |
+
ATOM 150 1HD PRO A 10 0.103 -7.720 -11.669 1.00 0.00 H
|
| 161 |
+
ATOM 151 2HD PRO A 10 0.573 -6.376 -10.554 1.00 0.00 H
|
| 162 |
+
TER
|
| 163 |
+
score 66.385
|
| 164 |
+
silent_score 66.385
|
| 165 |
+
time 0
|
| 166 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_100_64_0001.pdb
ADDED
|
@@ -0,0 +1,166 @@
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|
|
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|
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|
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|
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|
|
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|
|
|
|
|
|
|
|
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|
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|
|
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|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N HIS A 1 C GLY A 10 1.18
|
| 11 |
+
ATOM 1 N HIS A 1 12.055 -0.018 2.832 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA HIS A 1 10.982 0.551 2.025 1.00 0.00 C
|
| 13 |
+
ATOM 3 C HIS A 1 10.080 1.451 2.863 1.00 0.00 C
|
| 14 |
+
ATOM 4 O HIS A 1 9.781 1.145 4.017 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB HIS A 1 10.156 -0.559 1.372 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG HIS A 1 9.656 -1.583 2.341 1.00 0.00 C
|
| 17 |
+
ATOM 7 ND1 HIS A 1 8.320 -1.728 2.647 1.00 0.00 N
|
| 18 |
+
ATOM 8 CD2 HIS A 1 10.315 -2.516 3.068 1.00 0.00 C
|
| 19 |
+
ATOM 9 CE1 HIS A 1 8.180 -2.707 3.525 1.00 0.00 C
|
| 20 |
+
ATOM 10 NE2 HIS A 1 9.375 -3.202 3.797 1.00 0.00 N
|
| 21 |
+
ATOM 11 H HIS A 1 11.907 -0.153 3.822 1.00 0.00 H
|
| 22 |
+
ATOM 12 HA HIS A 1 11.409 1.166 1.233 1.00 0.00 H
|
| 23 |
+
ATOM 13 1HB HIS A 1 9.297 -0.122 0.863 1.00 0.00 H
|
| 24 |
+
ATOM 14 2HB HIS A 1 10.759 -1.066 0.619 1.00 0.00 H
|
| 25 |
+
ATOM 15 HD2 HIS A 1 11.391 -2.689 3.074 1.00 0.00 H
|
| 26 |
+
ATOM 16 HE1 HIS A 1 7.238 -3.050 3.953 1.00 0.00 H
|
| 27 |
+
ATOM 17 HE2 HIS A 1 9.569 -3.960 4.435 1.00 0.00 H
|
| 28 |
+
ATOM 18 N LEU A 2 9.624 2.594 2.290 1.00 0.00 N
|
| 29 |
+
ATOM 19 CA LEU A 2 8.758 3.543 2.981 1.00 0.00 C
|
| 30 |
+
ATOM 20 C LEU A 2 7.440 2.887 3.378 1.00 0.00 C
|
| 31 |
+
ATOM 21 O LEU A 2 6.783 2.252 2.550 1.00 0.00 O
|
| 32 |
+
ATOM 22 CB LEU A 2 8.487 4.764 2.097 1.00 0.00 C
|
| 33 |
+
ATOM 23 CG LEU A 2 7.800 5.951 2.772 1.00 0.00 C
|
| 34 |
+
ATOM 24 CD1 LEU A 2 8.740 6.604 3.780 1.00 0.00 C
|
| 35 |
+
ATOM 25 CD2 LEU A 2 7.336 6.964 1.731 1.00 0.00 C
|
| 36 |
+
ATOM 26 H LEU A 2 9.904 2.786 1.339 1.00 0.00 H
|
| 37 |
+
ATOM 27 HA LEU A 2 9.263 3.875 3.888 1.00 0.00 H
|
| 38 |
+
ATOM 28 1HB LEU A 2 9.435 5.121 1.698 1.00 0.00 H
|
| 39 |
+
ATOM 29 2HB LEU A 2 7.858 4.456 1.262 1.00 0.00 H
|
| 40 |
+
ATOM 30 HG LEU A 2 6.934 5.599 3.333 1.00 0.00 H
|
| 41 |
+
ATOM 31 1HD1 LEU A 2 8.237 7.448 4.253 1.00 0.00 H
|
| 42 |
+
ATOM 32 2HD1 LEU A 2 9.019 5.876 4.542 1.00 0.00 H
|
| 43 |
+
ATOM 33 3HD1 LEU A 2 9.635 6.956 3.268 1.00 0.00 H
|
| 44 |
+
ATOM 34 1HD2 LEU A 2 6.848 7.802 2.230 1.00 0.00 H
|
| 45 |
+
ATOM 35 2HD2 LEU A 2 8.196 7.328 1.168 1.00 0.00 H
|
| 46 |
+
ATOM 36 3HD2 LEU A 2 6.631 6.488 1.049 1.00 0.00 H
|
| 47 |
+
ATOM 37 N ASP A 3 7.324 2.939 4.809 1.00 0.00 N
|
| 48 |
+
ATOM 38 CA ASP A 3 6.041 2.344 5.172 1.00 0.00 C
|
| 49 |
+
ATOM 39 C ASP A 3 4.941 3.402 5.229 1.00 0.00 C
|
| 50 |
+
ATOM 40 O ASP A 3 5.152 4.547 4.822 1.00 0.00 O
|
| 51 |
+
ATOM 41 CB ASP A 3 6.146 1.622 6.516 1.00 0.00 C
|
| 52 |
+
ATOM 42 CG ASP A 3 6.476 2.556 7.667 1.00 0.00 C
|
| 53 |
+
ATOM 43 OD1 ASP A 3 5.774 3.574 7.847 1.00 0.00 O
|
| 54 |
+
ATOM 44 OD2 ASP A 3 7.449 2.273 8.399 1.00 0.00 O
|
| 55 |
+
ATOM 45 H ASP A 3 7.929 3.288 5.539 1.00 0.00 H
|
| 56 |
+
ATOM 46 HA ASP A 3 5.768 1.617 4.407 1.00 0.00 H
|
| 57 |
+
ATOM 47 1HB ASP A 3 5.203 1.120 6.734 1.00 0.00 H
|
| 58 |
+
ATOM 48 2HB ASP A 3 6.919 0.855 6.458 1.00 0.00 H
|
| 59 |
+
ATOM 49 N SER A 4 3.793 3.157 5.472 1.00 0.00 N
|
| 60 |
+
ATOM 50 CA SER A 4 2.564 3.937 5.368 1.00 0.00 C
|
| 61 |
+
ATOM 51 C SER A 4 2.556 5.089 6.368 1.00 0.00 C
|
| 62 |
+
ATOM 52 O SER A 4 1.766 6.026 6.237 1.00 0.00 O
|
| 63 |
+
ATOM 53 CB SER A 4 1.342 3.046 5.594 1.00 0.00 C
|
| 64 |
+
ATOM 54 OG SER A 4 1.405 2.417 6.862 1.00 0.00 O
|
| 65 |
+
ATOM 55 H SER A 4 3.745 2.207 5.811 1.00 0.00 H
|
| 66 |
+
ATOM 56 HA SER A 4 2.506 4.359 4.364 1.00 0.00 H
|
| 67 |
+
ATOM 57 1HB SER A 4 0.436 3.647 5.526 1.00 0.00 H
|
| 68 |
+
ATOM 58 2HB SER A 4 1.293 2.291 4.811 1.00 0.00 H
|
| 69 |
+
ATOM 59 HG SER A 4 2.221 2.719 7.267 1.00 0.00 H
|
| 70 |
+
ATOM 60 N ASN A 5 3.390 5.009 7.260 1.00 0.00 N
|
| 71 |
+
ATOM 61 CA ASN A 5 3.522 6.057 8.266 1.00 0.00 C
|
| 72 |
+
ATOM 62 C ASN A 5 4.654 7.022 7.925 1.00 0.00 C
|
| 73 |
+
ATOM 63 O ASN A 5 4.962 7.926 8.705 1.00 0.00 O
|
| 74 |
+
ATOM 64 CB ASN A 5 3.743 5.448 9.652 1.00 0.00 C
|
| 75 |
+
ATOM 65 CG ASN A 5 2.543 4.663 10.143 1.00 0.00 C
|
| 76 |
+
ATOM 66 OD1 ASN A 5 1.395 5.029 9.876 1.00 0.00 O
|
| 77 |
+
ATOM 67 ND2 ASN A 5 2.798 3.577 10.863 1.00 0.00 N
|
| 78 |
+
ATOM 68 H ASN A 5 4.000 4.205 7.304 1.00 0.00 H
|
| 79 |
+
ATOM 69 HA ASN A 5 2.598 6.638 8.284 1.00 0.00 H
|
| 80 |
+
ATOM 70 1HB ASN A 5 4.609 4.785 9.625 1.00 0.00 H
|
| 81 |
+
ATOM 71 2HB ASN A 5 3.960 6.241 10.368 1.00 0.00 H
|
| 82 |
+
ATOM 72 1HD2 ASN A 5 2.044 3.020 11.213 1.00 0.00 H
|
| 83 |
+
ATOM 73 2HD2 ASN A 5 3.743 3.315 11.055 1.00 0.00 H
|
| 84 |
+
ATOM 74 N GLY A 6 5.388 6.637 7.050 1.00 0.00 N
|
| 85 |
+
ATOM 75 CA GLY A 6 6.380 7.540 6.487 1.00 0.00 C
|
| 86 |
+
ATOM 76 C GLY A 6 7.777 7.302 7.027 1.00 0.00 C
|
| 87 |
+
ATOM 77 O GLY A 6 8.662 8.145 6.865 1.00 0.00 O
|
| 88 |
+
ATOM 78 H GLY A 6 5.327 5.692 6.698 1.00 0.00 H
|
| 89 |
+
ATOM 79 1HA GLY A 6 6.401 7.428 5.403 1.00 0.00 H
|
| 90 |
+
ATOM 80 2HA GLY A 6 6.095 8.570 6.698 1.00 0.00 H
|
| 91 |
+
ATOM 81 N ARG A 7 7.889 6.453 7.694 1.00 0.00 N
|
| 92 |
+
ATOM 82 CA ARG A 7 9.220 6.123 8.193 1.00 0.00 C
|
| 93 |
+
ATOM 83 C ARG A 7 9.983 5.262 7.192 1.00 0.00 C
|
| 94 |
+
ATOM 84 O ARG A 7 9.399 4.393 6.540 1.00 0.00 O
|
| 95 |
+
ATOM 85 CB ARG A 7 9.125 5.401 9.539 1.00 0.00 C
|
| 96 |
+
ATOM 86 CG ARG A 7 10.474 5.101 10.174 1.00 0.00 C
|
| 97 |
+
ATOM 87 CD ARG A 7 10.322 4.484 11.557 1.00 0.00 C
|
| 98 |
+
ATOM 88 NE ARG A 7 9.954 3.073 11.480 1.00 0.00 N
|
| 99 |
+
ATOM 89 CZ ARG A 7 10.620 2.083 12.069 1.00 0.00 C
|
| 100 |
+
ATOM 90 NH1 ARG A 7 11.706 2.332 12.792 1.00 0.00 N
|
| 101 |
+
ATOM 91 NH2 ARG A 7 10.198 0.834 11.933 1.00 0.00 N
|
| 102 |
+
ATOM 92 H ARG A 7 7.103 5.887 7.979 1.00 0.00 H
|
| 103 |
+
ATOM 93 HA ARG A 7 9.776 7.050 8.334 1.00 0.00 H
|
| 104 |
+
ATOM 94 1HB ARG A 7 8.549 6.007 10.237 1.00 0.00 H
|
| 105 |
+
ATOM 95 2HB ARG A 7 8.594 4.458 9.409 1.00 0.00 H
|
| 106 |
+
ATOM 96 1HG ARG A 7 11.024 4.401 9.545 1.00 0.00 H
|
| 107 |
+
ATOM 97 2HG ARG A 7 11.044 6.026 10.272 1.00 0.00 H
|
| 108 |
+
ATOM 98 1HD ARG A 7 11.265 4.564 12.096 1.00 0.00 H
|
| 109 |
+
ATOM 99 2HD ARG A 7 9.544 5.012 12.107 1.00 0.00 H
|
| 110 |
+
ATOM 100 HE ARG A 7 9.134 2.830 10.940 1.00 0.00 H
|
| 111 |
+
ATOM 101 1HH1 ARG A 7 12.035 3.281 12.899 1.00 0.00 H
|
| 112 |
+
ATOM 102 2HH1 ARG A 7 12.203 1.573 13.234 1.00 0.00 H
|
| 113 |
+
ATOM 103 1HH2 ARG A 7 9.373 0.636 11.383 1.00 0.00 H
|
| 114 |
+
ATOM 104 2HH2 ARG A 7 10.700 0.080 12.378 1.00 0.00 H
|
| 115 |
+
ATOM 105 N TRP A 8 11.497 5.343 7.240 1.00 0.00 N
|
| 116 |
+
ATOM 106 CA TRP A 8 12.290 4.596 6.269 1.00 0.00 C
|
| 117 |
+
ATOM 107 C TRP A 8 12.979 3.406 6.929 1.00 0.00 C
|
| 118 |
+
ATOM 108 O TRP A 8 13.760 3.575 7.867 1.00 0.00 O
|
| 119 |
+
ATOM 109 CB TRP A 8 13.331 5.505 5.611 1.00 0.00 C
|
| 120 |
+
ATOM 110 CG TRP A 8 13.110 5.723 4.144 1.00 0.00 C
|
| 121 |
+
ATOM 111 CD1 TRP A 8 12.086 6.415 3.560 1.00 0.00 C
|
| 122 |
+
ATOM 112 CD2 TRP A 8 13.930 5.241 3.076 1.00 0.00 C
|
| 123 |
+
ATOM 113 NE1 TRP A 8 12.221 6.393 2.191 1.00 0.00 N
|
| 124 |
+
ATOM 114 CE2 TRP A 8 13.343 5.679 1.868 1.00 0.00 C
|
| 125 |
+
ATOM 115 CE3 TRP A 8 15.106 4.480 3.022 1.00 0.00 C
|
| 126 |
+
ATOM 116 CZ2 TRP A 8 13.894 5.382 0.619 1.00 0.00 C
|
| 127 |
+
ATOM 117 CZ3 TRP A 8 15.652 4.185 1.778 1.00 0.00 C
|
| 128 |
+
ATOM 118 CH2 TRP A 8 15.044 4.636 0.595 1.00 0.00 C
|
| 129 |
+
ATOM 119 H TRP A 8 11.970 5.906 7.933 1.00 0.00 H
|
| 130 |
+
ATOM 120 HA TRP A 8 11.622 4.216 5.496 1.00 0.00 H
|
| 131 |
+
ATOM 121 1HB TRP A 8 13.327 6.478 6.102 1.00 0.00 H
|
| 132 |
+
ATOM 122 2HB TRP A 8 14.324 5.076 5.743 1.00 0.00 H
|
| 133 |
+
ATOM 123 HD1 TRP A 8 11.281 6.911 4.100 1.00 0.00 H
|
| 134 |
+
ATOM 124 HE1 TRP A 8 11.595 6.831 1.531 1.00 0.00 H
|
| 135 |
+
ATOM 125 HE3 TRP A 8 15.583 4.129 3.936 1.00 0.00 H
|
| 136 |
+
ATOM 126 HZ2 TRP A 8 13.440 5.725 -0.311 1.00 0.00 H
|
| 137 |
+
ATOM 127 HZ3 TRP A 8 16.567 3.592 1.743 1.00 0.00 H
|
| 138 |
+
ATOM 128 HH2 TRP A 8 15.499 4.385 -0.363 1.00 0.00 H
|
| 139 |
+
ATOM 129 N VAL A 9 12.649 1.976 6.531 1.00 0.00 N
|
| 140 |
+
ATOM 130 CA VAL A 9 13.275 0.786 7.097 1.00 0.00 C
|
| 141 |
+
ATOM 131 C VAL A 9 13.594 -0.210 5.984 1.00 0.00 C
|
| 142 |
+
ATOM 132 O VAL A 9 13.715 -1.412 6.234 1.00 0.00 O
|
| 143 |
+
ATOM 133 CB VAL A 9 12.374 0.123 8.163 1.00 0.00 C
|
| 144 |
+
ATOM 134 CG1 VAL A 9 12.299 0.988 9.420 1.00 0.00 C
|
| 145 |
+
ATOM 135 CG2 VAL A 9 10.976 -0.127 7.599 1.00 0.00 C
|
| 146 |
+
ATOM 136 H VAL A 9 11.940 1.868 5.820 1.00 0.00 H
|
| 147 |
+
ATOM 137 HA VAL A 9 14.208 1.081 7.578 1.00 0.00 H
|
| 148 |
+
ATOM 138 HB VAL A 9 12.817 -0.828 8.460 1.00 0.00 H
|
| 149 |
+
ATOM 139 1HG1 VAL A 9 11.660 0.503 10.158 1.00 0.00 H
|
| 150 |
+
ATOM 140 2HG1 VAL A 9 13.299 1.115 9.834 1.00 0.00 H
|
| 151 |
+
ATOM 141 3HG1 VAL A 9 11.883 1.963 9.166 1.00 0.00 H
|
| 152 |
+
ATOM 142 1HG2 VAL A 9 10.354 -0.595 8.362 1.00 0.00 H
|
| 153 |
+
ATOM 143 2HG2 VAL A 9 10.530 0.821 7.298 1.00 0.00 H
|
| 154 |
+
ATOM 144 3HG2 VAL A 9 11.045 -0.786 6.733 1.00 0.00 H
|
| 155 |
+
ATOM 145 N GLY A 10 13.959 0.389 4.921 1.00 0.00 N
|
| 156 |
+
ATOM 146 CA GLY A 10 14.200 -0.521 3.813 1.00 0.00 C
|
| 157 |
+
ATOM 147 C GLY A 10 13.154 -0.419 2.719 1.00 0.00 C
|
| 158 |
+
ATOM 148 O GLY A 10 13.409 -0.774 1.568 1.00 0.00 O
|
| 159 |
+
ATOM 149 H GLY A 10 14.090 1.381 4.781 1.00 0.00 H
|
| 160 |
+
ATOM 150 1HA GLY A 10 15.179 -0.316 3.380 1.00 0.00 H
|
| 161 |
+
ATOM 151 2HA GLY A 10 14.220 -1.546 4.182 1.00 0.00 H
|
| 162 |
+
TER
|
| 163 |
+
score 36.692
|
| 164 |
+
silent_score 36.692
|
| 165 |
+
time 0
|
| 166 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_101_113_0001.pdb
ADDED
|
@@ -0,0 +1,186 @@
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|
|
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|
|
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|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
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|
|
|
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|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N LEU A 1 C THR A 10 1.42
|
| 11 |
+
ATOM 1 N LEU A 1 4.176 10.675 3.820 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA LEU A 1 4.754 9.882 4.899 1.00 0.00 C
|
| 13 |
+
ATOM 3 C LEU A 1 4.648 10.617 6.231 1.00 0.00 C
|
| 14 |
+
ATOM 4 O LEU A 1 4.126 10.079 7.208 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB LEU A 1 6.219 9.555 4.599 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG LEU A 1 6.940 8.671 5.618 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD1 LEU A 1 6.292 7.292 5.676 1.00 0.00 C
|
| 18 |
+
ATOM 8 CD2 LEU A 1 8.421 8.558 5.276 1.00 0.00 C
|
| 19 |
+
ATOM 9 H LEU A 1 4.716 10.832 2.981 1.00 0.00 H
|
| 20 |
+
ATOM 10 HA LEU A 1 4.198 8.948 4.978 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HB LEU A 1 6.272 9.050 3.636 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HB LEU A 1 6.776 10.489 4.527 1.00 0.00 H
|
| 23 |
+
ATOM 13 HG LEU A 1 6.839 9.106 6.613 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HD1 LEU A 1 6.816 6.674 6.406 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HD1 LEU A 1 5.247 7.393 5.971 1.00 0.00 H
|
| 26 |
+
ATOM 16 3HD1 LEU A 1 6.349 6.822 4.695 1.00 0.00 H
|
| 27 |
+
ATOM 17 1HD2 LEU A 1 8.918 7.926 6.013 1.00 0.00 H
|
| 28 |
+
ATOM 18 2HD2 LEU A 1 8.533 8.117 4.285 1.00 0.00 H
|
| 29 |
+
ATOM 19 3HD2 LEU A 1 8.873 9.550 5.285 1.00 0.00 H
|
| 30 |
+
ATOM 20 N GLU A 2 5.131 11.803 6.250 1.00 0.00 N
|
| 31 |
+
ATOM 21 CA GLU A 2 4.969 12.672 7.412 1.00 0.00 C
|
| 32 |
+
ATOM 22 C GLU A 2 3.499 12.813 7.796 1.00 0.00 C
|
| 33 |
+
ATOM 23 O GLU A 2 3.154 12.767 8.978 1.00 0.00 O
|
| 34 |
+
ATOM 24 CB GLU A 2 5.577 14.051 7.141 1.00 0.00 C
|
| 35 |
+
ATOM 25 CG GLU A 2 7.083 14.111 7.348 1.00 0.00 C
|
| 36 |
+
ATOM 26 CD GLU A 2 7.696 15.434 6.917 1.00 0.00 C
|
| 37 |
+
ATOM 27 OE1 GLU A 2 8.917 15.629 7.111 1.00 0.00 O
|
| 38 |
+
ATOM 28 OE2 GLU A 2 6.948 16.283 6.382 1.00 0.00 O
|
| 39 |
+
ATOM 29 H GLU A 2 5.635 12.147 5.445 1.00 0.00 H
|
| 40 |
+
ATOM 30 HA GLU A 2 5.491 12.221 8.257 1.00 0.00 H
|
| 41 |
+
ATOM 31 1HB GLU A 2 5.363 14.347 6.114 1.00 0.00 H
|
| 42 |
+
ATOM 32 2HB GLU A 2 5.114 14.788 7.797 1.00 0.00 H
|
| 43 |
+
ATOM 33 1HG GLU A 2 7.301 13.954 8.404 1.00 0.00 H
|
| 44 |
+
ATOM 34 2HG GLU A 2 7.549 13.303 6.785 1.00 0.00 H
|
| 45 |
+
ATOM 35 N GLU A 3 2.771 12.965 6.934 1.00 0.00 N
|
| 46 |
+
ATOM 36 CA GLU A 3 1.335 13.150 7.117 1.00 0.00 C
|
| 47 |
+
ATOM 37 C GLU A 3 0.670 11.865 7.603 1.00 0.00 C
|
| 48 |
+
ATOM 38 O GLU A 3 -0.273 11.909 8.395 1.00 0.00 O
|
| 49 |
+
ATOM 39 CB GLU A 3 0.683 13.618 5.813 1.00 0.00 C
|
| 50 |
+
ATOM 40 CG GLU A 3 1.043 15.044 5.423 1.00 0.00 C
|
| 51 |
+
ATOM 41 CD GLU A 3 0.529 15.438 4.048 1.00 0.00 C
|
| 52 |
+
ATOM 42 OE1 GLU A 3 0.372 16.652 3.783 1.00 0.00 O
|
| 53 |
+
ATOM 43 OE2 GLU A 3 0.280 14.526 3.228 1.00 0.00 O
|
| 54 |
+
ATOM 44 H GLU A 3 3.152 12.970 5.999 1.00 0.00 H
|
| 55 |
+
ATOM 45 HA GLU A 3 1.179 13.915 7.878 1.00 0.00 H
|
| 56 |
+
ATOM 46 1HB GLU A 3 0.982 12.957 4.999 1.00 0.00 H
|
| 57 |
+
ATOM 47 2HB GLU A 3 -0.401 13.554 5.905 1.00 0.00 H
|
| 58 |
+
ATOM 48 1HG GLU A 3 0.624 15.728 6.161 1.00 0.00 H
|
| 59 |
+
ATOM 49 2HG GLU A 3 2.127 15.152 5.442 1.00 0.00 H
|
| 60 |
+
ATOM 50 N LEU A 4 1.088 10.619 7.509 1.00 0.00 N
|
| 61 |
+
ATOM 51 CA LEU A 4 0.604 9.317 7.955 1.00 0.00 C
|
| 62 |
+
ATOM 52 C LEU A 4 0.678 9.200 9.473 1.00 0.00 C
|
| 63 |
+
ATOM 53 O LEU A 4 -0.220 8.634 10.101 1.00 0.00 O
|
| 64 |
+
ATOM 54 CB LEU A 4 1.416 8.193 7.305 1.00 0.00 C
|
| 65 |
+
ATOM 55 CG LEU A 4 1.143 7.928 5.824 1.00 0.00 C
|
| 66 |
+
ATOM 56 CD1 LEU A 4 2.165 6.945 5.264 1.00 0.00 C
|
| 67 |
+
ATOM 57 CD2 LEU A 4 -0.275 7.404 5.626 1.00 0.00 C
|
| 68 |
+
ATOM 58 H LEU A 4 1.954 10.671 6.991 1.00 0.00 H
|
| 69 |
+
ATOM 59 HA LEU A 4 -0.438 9.214 7.653 1.00 0.00 H
|
| 70 |
+
ATOM 60 1HB LEU A 4 2.475 8.428 7.403 1.00 0.00 H
|
| 71 |
+
ATOM 61 2HB LEU A 4 1.219 7.266 7.843 1.00 0.00 H
|
| 72 |
+
ATOM 62 HG LEU A 4 1.259 8.855 5.261 1.00 0.00 H
|
| 73 |
+
ATOM 63 1HD1 LEU A 4 1.958 6.766 4.209 1.00 0.00 H
|
| 74 |
+
ATOM 64 2HD1 LEU A 4 3.167 7.361 5.371 1.00 0.00 H
|
| 75 |
+
ATOM 65 3HD1 LEU A 4 2.102 6.004 5.810 1.00 0.00 H
|
| 76 |
+
ATOM 66 1HD2 LEU A 4 -0.451 7.222 4.565 1.00 0.00 H
|
| 77 |
+
ATOM 67 2HD2 LEU A 4 -0.400 6.473 6.180 1.00 0.00 H
|
| 78 |
+
ATOM 68 3HD2 LEU A 4 -0.990 8.142 5.991 1.00 0.00 H
|
| 79 |
+
ATOM 69 N MET A 5 1.539 9.631 9.807 1.00 0.00 N
|
| 80 |
+
ATOM 70 CA MET A 5 1.689 9.620 11.260 1.00 0.00 C
|
| 81 |
+
ATOM 71 C MET A 5 0.654 10.524 11.920 1.00 0.00 C
|
| 82 |
+
ATOM 72 O MET A 5 0.162 10.220 13.009 1.00 0.00 O
|
| 83 |
+
ATOM 73 CB MET A 5 3.099 10.061 11.658 1.00 0.00 C
|
| 84 |
+
ATOM 74 CG MET A 5 4.196 9.143 11.146 1.00 0.00 C
|
| 85 |
+
ATOM 75 SD MET A 5 4.155 7.488 11.939 1.00 0.00 S
|
| 86 |
+
ATOM 76 CE MET A 5 5.284 6.581 10.845 1.00 0.00 C
|
| 87 |
+
ATOM 77 H MET A 5 2.265 10.047 9.241 1.00 0.00 H
|
| 88 |
+
ATOM 78 HA MET A 5 1.529 8.603 11.616 1.00 0.00 H
|
| 89 |
+
ATOM 79 1HB MET A 5 3.288 11.063 11.275 1.00 0.00 H
|
| 90 |
+
ATOM 80 2HB MET A 5 3.173 10.106 12.745 1.00 0.00 H
|
| 91 |
+
ATOM 81 1HG MET A 5 4.089 9.014 10.070 1.00 0.00 H
|
| 92 |
+
ATOM 82 2HG MET A 5 5.169 9.595 11.340 1.00 0.00 H
|
| 93 |
+
ATOM 83 1HE MET A 5 5.373 5.550 11.188 1.00 0.00 H
|
| 94 |
+
ATOM 84 2HE MET A 5 4.893 6.594 9.827 1.00 0.00 H
|
| 95 |
+
ATOM 85 3HE MET A 5 6.266 7.055 10.862 1.00 0.00 H
|
| 96 |
+
ATOM 86 N ARG A 6 -0.069 11.387 11.237 1.00 0.00 N
|
| 97 |
+
ATOM 87 CA ARG A 6 -1.005 12.359 11.792 1.00 0.00 C
|
| 98 |
+
ATOM 88 C ARG A 6 -2.402 12.168 11.209 1.00 0.00 C
|
| 99 |
+
ATOM 89 O ARG A 6 -3.347 12.849 11.613 1.00 0.00 O
|
| 100 |
+
ATOM 90 CB ARG A 6 -0.518 13.785 11.531 1.00 0.00 C
|
| 101 |
+
ATOM 91 CG ARG A 6 0.764 14.143 12.265 1.00 0.00 C
|
| 102 |
+
ATOM 92 CD ARG A 6 1.184 15.582 11.999 1.00 0.00 C
|
| 103 |
+
ATOM 93 NE ARG A 6 2.467 15.893 12.621 1.00 0.00 N
|
| 104 |
+
ATOM 94 CZ ARG A 6 2.649 16.813 13.565 1.00 0.00 C
|
| 105 |
+
ATOM 95 NH1 ARG A 6 1.628 17.534 14.014 1.00 0.00 N
|
| 106 |
+
ATOM 96 NH2 ARG A 6 3.860 17.015 14.062 1.00 0.00 N
|
| 107 |
+
ATOM 97 H ARG A 6 0.061 11.345 10.236 1.00 0.00 H
|
| 108 |
+
ATOM 98 HA ARG A 6 -1.066 12.204 12.870 1.00 0.00 H
|
| 109 |
+
ATOM 99 1HB ARG A 6 -0.347 13.921 10.464 1.00 0.00 H
|
| 110 |
+
ATOM 100 2HB ARG A 6 -1.290 14.494 11.831 1.00 0.00 H
|
| 111 |
+
ATOM 101 1HG ARG A 6 0.615 14.023 13.338 1.00 0.00 H
|
| 112 |
+
ATOM 102 2HG ARG A 6 1.569 13.485 11.935 1.00 0.00 H
|
| 113 |
+
ATOM 103 1HD ARG A 6 1.276 15.741 10.925 1.00 0.00 H
|
| 114 |
+
ATOM 104 2HD ARG A 6 0.434 16.260 12.403 1.00 0.00 H
|
| 115 |
+
ATOM 105 HE ARG A 6 3.277 15.372 12.313 1.00 0.00 H
|
| 116 |
+
ATOM 106 1HH1 ARG A 6 0.702 17.387 13.639 1.00 0.00 H
|
| 117 |
+
ATOM 107 2HH1 ARG A 6 1.778 18.229 14.731 1.00 0.00 H
|
| 118 |
+
ATOM 108 1HH2 ARG A 6 4.642 16.471 13.724 1.00 0.00 H
|
| 119 |
+
ATOM 109 2HH2 ARG A 6 4.002 17.712 14.778 1.00 0.00 H
|
| 120 |
+
ATOM 110 N GLY A 7 -2.391 11.183 10.204 1.00 0.00 N
|
| 121 |
+
ATOM 111 CA GLY A 7 -3.667 10.906 9.564 1.00 0.00 C
|
| 122 |
+
ATOM 112 C GLY A 7 -3.871 11.684 8.278 1.00 0.00 C
|
| 123 |
+
ATOM 113 O GLY A 7 -5.008 11.935 7.872 1.00 0.00 O
|
| 124 |
+
ATOM 114 H GLY A 7 -1.572 10.671 9.909 1.00 0.00 H
|
| 125 |
+
ATOM 115 1HA GLY A 7 -3.740 9.841 9.343 1.00 0.00 H
|
| 126 |
+
ATOM 116 2HA GLY A 7 -4.478 11.147 10.250 1.00 0.00 H
|
| 127 |
+
ATOM 117 N ARG A 8 -3.028 12.239 7.545 1.00 0.00 N
|
| 128 |
+
ATOM 118 CA ARG A 8 -3.083 12.974 6.285 1.00 0.00 C
|
| 129 |
+
ATOM 119 C ARG A 8 -2.356 12.217 5.178 1.00 0.00 C
|
| 130 |
+
ATOM 120 O ARG A 8 -1.672 11.227 5.442 1.00 0.00 O
|
| 131 |
+
ATOM 121 CB ARG A 8 -2.480 14.370 6.449 1.00 0.00 C
|
| 132 |
+
ATOM 122 CG ARG A 8 -3.243 15.261 7.416 1.00 0.00 C
|
| 133 |
+
ATOM 123 CD ARG A 8 -2.641 16.657 7.491 1.00 0.00 C
|
| 134 |
+
ATOM 124 NE ARG A 8 -3.393 17.520 8.398 1.00 0.00 N
|
| 135 |
+
ATOM 125 CZ ARG A 8 -2.866 18.185 9.423 1.00 0.00 C
|
| 136 |
+
ATOM 126 NH1 ARG A 8 -1.569 18.098 9.693 1.00 0.00 N
|
| 137 |
+
ATOM 127 NH2 ARG A 8 -3.643 18.942 10.184 1.00 0.00 N
|
| 138 |
+
ATOM 128 H ARG A 8 -2.135 12.103 7.997 1.00 0.00 H
|
| 139 |
+
ATOM 129 HA ARG A 8 -4.128 13.079 5.991 1.00 0.00 H
|
| 140 |
+
ATOM 130 1HB ARG A 8 -1.455 14.283 6.805 1.00 0.00 H
|
| 141 |
+
ATOM 131 2HB ARG A 8 -2.449 14.869 5.480 1.00 0.00 H
|
| 142 |
+
ATOM 132 1HG ARG A 8 -4.279 15.352 7.087 1.00 0.00 H
|
| 143 |
+
ATOM 133 2HG ARG A 8 -3.216 14.822 8.414 1.00 0.00 H
|
| 144 |
+
ATOM 134 1HD ARG A 8 -1.615 16.592 7.851 1.00 0.00 H
|
| 145 |
+
ATOM 135 2HD ARG A 8 -2.649 17.110 6.500 1.00 0.00 H
|
| 146 |
+
ATOM 136 HE ARG A 8 -4.386 17.620 8.236 1.00 0.00 H
|
| 147 |
+
ATOM 137 1HH1 ARG A 8 -0.971 17.522 9.117 1.00 0.00 H
|
| 148 |
+
ATOM 138 2HH1 ARG A 8 -1.181 18.607 10.474 1.00 0.00 H
|
| 149 |
+
ATOM 139 1HH2 ARG A 8 -4.632 19.012 9.985 1.00 0.00 H
|
| 150 |
+
ATOM 140 2HH2 ARG A 8 -3.248 19.448 10.962 1.00 0.00 H
|
| 151 |
+
ATOM 141 N MET A 9 -2.375 12.430 3.656 1.00 0.00 N
|
| 152 |
+
ATOM 142 CA MET A 9 -1.851 11.665 2.528 1.00 0.00 C
|
| 153 |
+
ATOM 143 C MET A 9 -0.502 12.215 2.077 1.00 0.00 C
|
| 154 |
+
ATOM 144 O MET A 9 -0.391 12.784 0.990 1.00 0.00 O
|
| 155 |
+
ATOM 145 CB MET A 9 -2.839 11.682 1.361 1.00 0.00 C
|
| 156 |
+
ATOM 146 CG MET A 9 -4.078 10.833 1.595 1.00 0.00 C
|
| 157 |
+
ATOM 147 SD MET A 9 -5.202 10.814 0.144 1.00 0.00 S
|
| 158 |
+
ATOM 148 CE MET A 9 -6.532 9.758 0.782 1.00 0.00 C
|
| 159 |
+
ATOM 149 H MET A 9 -2.867 13.294 3.478 1.00 0.00 H
|
| 160 |
+
ATOM 150 HA MET A 9 -1.708 10.633 2.847 1.00 0.00 H
|
| 161 |
+
ATOM 151 1HB MET A 9 -3.159 12.705 1.170 1.00 0.00 H
|
| 162 |
+
ATOM 152 2HB MET A 9 -2.343 11.320 0.459 1.00 0.00 H
|
| 163 |
+
ATOM 153 1HG MET A 9 -3.780 9.808 1.816 1.00 0.00 H
|
| 164 |
+
ATOM 154 2HG MET A 9 -4.628 11.220 2.453 1.00 0.00 H
|
| 165 |
+
ATOM 155 1HE MET A 9 -7.303 9.643 0.020 1.00 0.00 H
|
| 166 |
+
ATOM 156 2HE MET A 9 -6.127 8.779 1.041 1.00 0.00 H
|
| 167 |
+
ATOM 157 3HE MET A 9 -6.967 10.217 1.671 1.00 0.00 H
|
| 168 |
+
ATOM 158 N THR A 10 0.894 12.127 2.673 1.00 0.00 N
|
| 169 |
+
ATOM 159 CA THR A 10 2.349 12.034 2.618 1.00 0.00 C
|
| 170 |
+
ATOM 160 C THR A 10 2.887 11.271 3.824 1.00 0.00 C
|
| 171 |
+
ATOM 161 O THR A 10 2.211 11.149 4.846 1.00 0.00 O
|
| 172 |
+
ATOM 162 CB THR A 10 2.996 13.430 2.559 1.00 0.00 C
|
| 173 |
+
ATOM 163 OG1 THR A 10 2.804 14.092 3.815 1.00 0.00 O
|
| 174 |
+
ATOM 164 CG2 THR A 10 2.378 14.277 1.452 1.00 0.00 C
|
| 175 |
+
ATOM 165 H THR A 10 0.437 12.158 3.573 1.00 0.00 H
|
| 176 |
+
ATOM 166 HA THR A 10 2.627 11.490 1.715 1.00 0.00 H
|
| 177 |
+
ATOM 167 HB THR A 10 4.064 13.328 2.369 1.00 0.00 H
|
| 178 |
+
ATOM 168 HG1 THR A 10 2.316 13.516 4.408 1.00 0.00 H
|
| 179 |
+
ATOM 169 1HG2 THR A 10 2.855 15.257 1.434 1.00 0.00 H
|
| 180 |
+
ATOM 170 2HG2 THR A 10 2.525 13.784 0.491 1.00 0.00 H
|
| 181 |
+
ATOM 171 3HG2 THR A 10 1.311 14.397 1.638 1.00 0.00 H
|
| 182 |
+
TER
|
| 183 |
+
score 65.001
|
| 184 |
+
silent_score 65.001
|
| 185 |
+
time 0
|
| 186 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_101_151_0001.pdb
ADDED
|
@@ -0,0 +1,185 @@
|
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|
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|
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|
|
|
|
|
|
|
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|
|
|
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|
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|
|
|
|
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|
|
|
|
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|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N ASN A 1 C LYS A 10 1.34
|
| 11 |
+
ATOM 1 N ASN A 1 -2.421 -14.205 1.871 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ASN A 1 -3.683 -13.710 2.408 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ASN A 1 -4.573 -13.135 1.310 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ASN A 1 -5.610 -12.534 1.590 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ASN A 1 -3.430 -12.658 3.491 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG ASN A 1 -3.005 -13.270 4.811 1.00 0.00 C
|
| 17 |
+
ATOM 7 OD1 ASN A 1 -1.811 -13.399 5.094 1.00 0.00 O
|
| 18 |
+
ATOM 8 ND2 ASN A 1 -3.979 -13.650 5.629 1.00 0.00 N
|
| 19 |
+
ATOM 9 H ASN A 1 -1.828 -13.576 1.349 1.00 0.00 H
|
| 20 |
+
ATOM 10 HA ASN A 1 -4.221 -14.547 2.855 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HB ASN A 1 -2.652 -11.970 3.156 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HB ASN A 1 -4.337 -12.074 3.650 1.00 0.00 H
|
| 23 |
+
ATOM 13 1HD2 ASN A 1 -3.757 -14.060 6.514 1.00 0.00 H
|
| 24 |
+
ATOM 14 2HD2 ASN A 1 -4.934 -13.526 5.361 1.00 0.00 H
|
| 25 |
+
ATOM 15 N MET A 2 -4.120 -13.341 -0.075 1.00 0.00 N
|
| 26 |
+
ATOM 16 CA MET A 2 -4.904 -12.858 -1.208 1.00 0.00 C
|
| 27 |
+
ATOM 17 C MET A 2 -4.213 -13.189 -2.528 1.00 0.00 C
|
| 28 |
+
ATOM 18 O MET A 2 -2.984 -13.208 -2.602 1.00 0.00 O
|
| 29 |
+
ATOM 19 CB MET A 2 -5.132 -11.349 -1.102 1.00 0.00 C
|
| 30 |
+
ATOM 20 CG MET A 2 -6.049 -10.790 -2.178 1.00 0.00 C
|
| 31 |
+
ATOM 21 SD MET A 2 -6.231 -8.967 -2.068 1.00 0.00 S
|
| 32 |
+
ATOM 22 CE MET A 2 -8.038 -8.822 -2.142 1.00 0.00 C
|
| 33 |
+
ATOM 23 H MET A 2 -3.251 -13.825 -0.249 1.00 0.00 H
|
| 34 |
+
ATOM 24 HA MET A 2 -5.873 -13.357 -1.196 1.00 0.00 H
|
| 35 |
+
ATOM 25 1HB MET A 2 -5.565 -11.114 -0.131 1.00 0.00 H
|
| 36 |
+
ATOM 26 2HB MET A 2 -4.175 -10.831 -1.168 1.00 0.00 H
|
| 37 |
+
ATOM 27 1HG MET A 2 -5.651 -11.040 -3.161 1.00 0.00 H
|
| 38 |
+
ATOM 28 2HG MET A 2 -7.036 -11.242 -2.086 1.00 0.00 H
|
| 39 |
+
ATOM 29 1HE MET A 2 -8.321 -7.771 -2.087 1.00 0.00 H
|
| 40 |
+
ATOM 30 2HE MET A 2 -8.399 -9.247 -3.079 1.00 0.00 H
|
| 41 |
+
ATOM 31 3HE MET A 2 -8.481 -9.362 -1.304 1.00 0.00 H
|
| 42 |
+
ATOM 32 N LYS A 3 -5.381 -13.558 -3.461 1.00 0.00 N
|
| 43 |
+
ATOM 33 CA LYS A 3 -4.835 -13.931 -4.762 1.00 0.00 C
|
| 44 |
+
ATOM 34 C LYS A 3 -5.144 -12.869 -5.814 1.00 0.00 C
|
| 45 |
+
ATOM 35 O LYS A 3 -6.284 -12.414 -5.927 1.00 0.00 O
|
| 46 |
+
ATOM 36 CB LYS A 3 -5.387 -15.286 -5.208 1.00 0.00 C
|
| 47 |
+
ATOM 37 CG LYS A 3 -5.040 -16.434 -4.272 1.00 0.00 C
|
| 48 |
+
ATOM 38 CD LYS A 3 -5.629 -17.751 -4.761 1.00 0.00 C
|
| 49 |
+
ATOM 39 CE LYS A 3 -5.334 -18.889 -3.793 1.00 0.00 C
|
| 50 |
+
ATOM 40 NZ LYS A 3 -5.781 -20.207 -4.336 1.00 0.00 N
|
| 51 |
+
ATOM 41 H LYS A 3 -6.381 -13.580 -3.323 1.00 0.00 H
|
| 52 |
+
ATOM 42 HA LYS A 3 -3.751 -14.009 -4.673 1.00 0.00 H
|
| 53 |
+
ATOM 43 1HB LYS A 3 -6.473 -15.229 -5.285 1.00 0.00 H
|
| 54 |
+
ATOM 44 2HB LYS A 3 -5.001 -15.528 -6.198 1.00 0.00 H
|
| 55 |
+
ATOM 45 1HG LYS A 3 -3.956 -16.535 -4.206 1.00 0.00 H
|
| 56 |
+
ATOM 46 2HG LYS A 3 -5.429 -16.222 -3.276 1.00 0.00 H
|
| 57 |
+
ATOM 47 1HD LYS A 3 -6.710 -17.649 -4.868 1.00 0.00 H
|
| 58 |
+
ATOM 48 2HD LYS A 3 -5.207 -17.999 -5.735 1.00 0.00 H
|
| 59 |
+
ATOM 49 1HE LYS A 3 -4.263 -18.932 -3.598 1.00 0.00 H
|
| 60 |
+
ATOM 50 2HE LYS A 3 -5.846 -18.705 -2.848 1.00 0.00 H
|
| 61 |
+
ATOM 51 1HZ LYS A 3 -5.570 -20.936 -3.669 1.00 0.00 H
|
| 62 |
+
ATOM 52 2HZ LYS A 3 -6.777 -20.182 -4.504 1.00 0.00 H
|
| 63 |
+
ATOM 53 3HZ LYS A 3 -5.299 -20.395 -5.203 1.00 0.00 H
|
| 64 |
+
ATOM 54 N ILE A 4 -3.885 -12.218 -6.307 1.00 0.00 N
|
| 65 |
+
ATOM 55 CA ILE A 4 -3.960 -11.266 -7.409 1.00 0.00 C
|
| 66 |
+
ATOM 56 C ILE A 4 -3.317 -11.869 -8.656 1.00 0.00 C
|
| 67 |
+
ATOM 57 O ILE A 4 -2.335 -12.609 -8.561 1.00 0.00 O
|
| 68 |
+
ATOM 58 CB ILE A 4 -3.276 -9.928 -7.048 1.00 0.00 C
|
| 69 |
+
ATOM 59 CG1 ILE A 4 -3.792 -9.411 -5.700 1.00 0.00 C
|
| 70 |
+
ATOM 60 CG2 ILE A 4 -3.499 -8.892 -8.154 1.00 0.00 C
|
| 71 |
+
ATOM 61 CD1 ILE A 4 -2.734 -9.370 -4.607 1.00 0.00 C
|
| 72 |
+
ATOM 62 H ILE A 4 -2.986 -12.423 -5.894 1.00 0.00 H
|
| 73 |
+
ATOM 63 HA ILE A 4 -5.009 -11.065 -7.621 1.00 0.00 H
|
| 74 |
+
ATOM 64 HB ILE A 4 -2.205 -10.088 -6.926 1.00 0.00 H
|
| 75 |
+
ATOM 65 1HG1 ILE A 4 -4.191 -8.405 -5.825 1.00 0.00 H
|
| 76 |
+
ATOM 66 2HG1 ILE A 4 -4.610 -10.045 -5.356 1.00 0.00 H
|
| 77 |
+
ATOM 67 1HG2 ILE A 4 -3.010 -7.957 -7.881 1.00 0.00 H
|
| 78 |
+
ATOM 68 2HG2 ILE A 4 -3.078 -9.261 -9.088 1.00 0.00 H
|
| 79 |
+
ATOM 69 3HG2 ILE A 4 -4.568 -8.719 -8.281 1.00 0.00 H
|
| 80 |
+
ATOM 70 1HD1 ILE A 4 -3.178 -8.994 -3.685 1.00 0.00 H
|
| 81 |
+
ATOM 71 2HD1 ILE A 4 -2.345 -10.375 -4.439 1.00 0.00 H
|
| 82 |
+
ATOM 72 3HD1 ILE A 4 -1.921 -8.713 -4.912 1.00 0.00 H
|
| 83 |
+
ATOM 73 N PRO A 5 -4.023 -11.870 -9.777 1.00 0.00 N
|
| 84 |
+
ATOM 74 CA PRO A 5 -3.362 -12.385 -10.978 1.00 0.00 C
|
| 85 |
+
ATOM 75 C PRO A 5 -1.948 -11.838 -11.154 1.00 0.00 C
|
| 86 |
+
ATOM 76 O PRO A 5 -1.734 -10.626 -11.059 1.00 0.00 O
|
| 87 |
+
ATOM 77 CB PRO A 5 -4.275 -11.914 -12.112 1.00 0.00 C
|
| 88 |
+
ATOM 78 CG PRO A 5 -5.417 -11.235 -11.427 1.00 0.00 C
|
| 89 |
+
ATOM 79 CD PRO A 5 -5.082 -11.094 -9.970 1.00 0.00 C
|
| 90 |
+
ATOM 80 HA PRO A 5 -3.331 -13.484 -10.931 1.00 0.00 H
|
| 91 |
+
ATOM 81 1HB PRO A 5 -3.724 -11.238 -12.783 1.00 0.00 H
|
| 92 |
+
ATOM 82 2HB PRO A 5 -4.598 -12.774 -12.717 1.00 0.00 H
|
| 93 |
+
ATOM 83 1HG PRO A 5 -5.599 -10.249 -11.879 1.00 0.00 H
|
| 94 |
+
ATOM 84 2HG PRO A 5 -6.340 -11.820 -11.557 1.00 0.00 H
|
| 95 |
+
ATOM 85 1HD PRO A 5 -4.839 -10.044 -9.749 1.00 0.00 H
|
| 96 |
+
ATOM 86 2HD PRO A 5 -5.935 -11.431 -9.363 1.00 0.00 H
|
| 97 |
+
ATOM 87 N GLY A 6 -0.925 -12.806 -11.129 1.00 0.00 N
|
| 98 |
+
ATOM 88 CA GLY A 6 0.478 -12.456 -11.281 1.00 0.00 C
|
| 99 |
+
ATOM 89 C GLY A 6 1.207 -12.324 -9.957 1.00 0.00 C
|
| 100 |
+
ATOM 90 O GLY A 6 2.381 -11.952 -9.923 1.00 0.00 O
|
| 101 |
+
ATOM 91 H GLY A 6 -1.179 -13.775 -11.001 1.00 0.00 H
|
| 102 |
+
ATOM 92 1HA GLY A 6 0.979 -13.215 -11.881 1.00 0.00 H
|
| 103 |
+
ATOM 93 2HA GLY A 6 0.561 -11.513 -11.821 1.00 0.00 H
|
| 104 |
+
ATOM 94 N PHE A 7 0.685 -12.362 -8.906 1.00 0.00 N
|
| 105 |
+
ATOM 95 CA PHE A 7 1.263 -12.193 -7.578 1.00 0.00 C
|
| 106 |
+
ATOM 96 C PHE A 7 0.666 -13.195 -6.596 1.00 0.00 C
|
| 107 |
+
ATOM 97 O PHE A 7 -0.544 -13.430 -6.600 1.00 0.00 O
|
| 108 |
+
ATOM 98 CB PHE A 7 1.042 -10.765 -7.071 1.00 0.00 C
|
| 109 |
+
ATOM 99 CG PHE A 7 1.691 -10.485 -5.742 1.00 0.00 C
|
| 110 |
+
ATOM 100 CD1 PHE A 7 0.919 -10.271 -4.607 1.00 0.00 C
|
| 111 |
+
ATOM 101 CD2 PHE A 7 3.074 -10.437 -5.628 1.00 0.00 C
|
| 112 |
+
ATOM 102 CE1 PHE A 7 1.517 -10.011 -3.376 1.00 0.00 C
|
| 113 |
+
ATOM 103 CE2 PHE A 7 3.679 -10.178 -4.401 1.00 0.00 C
|
| 114 |
+
ATOM 104 CZ PHE A 7 2.898 -9.965 -3.277 1.00 0.00 C
|
| 115 |
+
ATOM 105 H PHE A 7 -0.305 -12.540 -8.992 1.00 0.00 H
|
| 116 |
+
ATOM 106 HA PHE A 7 2.336 -12.377 -7.642 1.00 0.00 H
|
| 117 |
+
ATOM 107 1HB PHE A 7 1.436 -10.056 -7.798 1.00 0.00 H
|
| 118 |
+
ATOM 108 2HB PHE A 7 -0.026 -10.575 -6.975 1.00 0.00 H
|
| 119 |
+
ATOM 109 HD1 PHE A 7 -0.168 -10.309 -4.687 1.00 0.00 H
|
| 120 |
+
ATOM 110 HD2 PHE A 7 3.688 -10.604 -6.514 1.00 0.00 H
|
| 121 |
+
ATOM 111 HE1 PHE A 7 0.898 -9.845 -2.495 1.00 0.00 H
|
| 122 |
+
ATOM 112 HE2 PHE A 7 4.765 -10.142 -4.324 1.00 0.00 H
|
| 123 |
+
ATOM 113 HZ PHE A 7 3.370 -9.760 -2.317 1.00 0.00 H
|
| 124 |
+
ATOM 114 N ARG A 8 1.722 -13.862 -5.715 1.00 0.00 N
|
| 125 |
+
ATOM 115 CA ARG A 8 1.312 -14.849 -4.721 1.00 0.00 C
|
| 126 |
+
ATOM 116 C ARG A 8 1.356 -14.260 -3.314 1.00 0.00 C
|
| 127 |
+
ATOM 117 O ARG A 8 2.377 -13.711 -2.897 1.00 0.00 O
|
| 128 |
+
ATOM 118 CB ARG A 8 2.202 -16.091 -4.796 1.00 0.00 C
|
| 129 |
+
ATOM 119 CG ARG A 8 1.709 -17.254 -3.951 1.00 0.00 C
|
| 130 |
+
ATOM 120 CD ARG A 8 2.486 -18.531 -4.242 1.00 0.00 C
|
| 131 |
+
ATOM 121 NE ARG A 8 1.956 -19.667 -3.492 1.00 0.00 N
|
| 132 |
+
ATOM 122 CZ ARG A 8 2.549 -20.853 -3.394 1.00 0.00 C
|
| 133 |
+
ATOM 123 NH1 ARG A 8 3.709 -21.084 -3.999 1.00 0.00 N
|
| 134 |
+
ATOM 124 NH2 ARG A 8 1.979 -21.817 -2.686 1.00 0.00 N
|
| 135 |
+
ATOM 125 H ARG A 8 2.702 -13.633 -5.806 1.00 0.00 H
|
| 136 |
+
ATOM 126 HA ARG A 8 0.284 -15.145 -4.931 1.00 0.00 H
|
| 137 |
+
ATOM 127 1HB ARG A 8 2.270 -16.428 -5.829 1.00 0.00 H
|
| 138 |
+
ATOM 128 2HB ARG A 8 3.210 -15.837 -4.468 1.00 0.00 H
|
| 139 |
+
ATOM 129 1HG ARG A 8 1.829 -17.013 -2.895 1.00 0.00 H
|
| 140 |
+
ATOM 130 2HG ARG A 8 0.655 -17.438 -4.164 1.00 0.00 H
|
| 141 |
+
ATOM 131 1HD ARG A 8 2.422 -18.762 -5.305 1.00 0.00 H
|
| 142 |
+
ATOM 132 2HD ARG A 8 3.530 -18.393 -3.963 1.00 0.00 H
|
| 143 |
+
ATOM 133 HE ARG A 8 1.074 -19.543 -3.012 1.00 0.00 H
|
| 144 |
+
ATOM 134 1HH1 ARG A 8 4.150 -20.354 -4.541 1.00 0.00 H
|
| 145 |
+
ATOM 135 2HH1 ARG A 8 4.150 -21.989 -3.917 1.00 0.00 H
|
| 146 |
+
ATOM 136 1HH2 ARG A 8 1.096 -21.649 -2.223 1.00 0.00 H
|
| 147 |
+
ATOM 137 2HH2 ARG A 8 2.426 -22.718 -2.609 1.00 0.00 H
|
| 148 |
+
ATOM 138 N SER A 9 0.320 -13.998 -2.736 1.00 0.00 N
|
| 149 |
+
ATOM 139 CA SER A 9 0.258 -13.630 -1.325 1.00 0.00 C
|
| 150 |
+
ATOM 140 C SER A 9 -0.530 -14.658 -0.519 1.00 0.00 C
|
| 151 |
+
ATOM 141 O SER A 9 -1.312 -15.427 -1.081 1.00 0.00 O
|
| 152 |
+
ATOM 142 CB SER A 9 -0.374 -12.247 -1.159 1.00 0.00 C
|
| 153 |
+
ATOM 143 OG SER A 9 0.320 -11.281 -1.929 1.00 0.00 O
|
| 154 |
+
ATOM 144 H SER A 9 -0.535 -14.041 -3.271 1.00 0.00 H
|
| 155 |
+
ATOM 145 HA SER A 9 1.275 -13.598 -0.931 1.00 0.00 H
|
| 156 |
+
ATOM 146 1HB SER A 9 -1.418 -12.285 -1.469 1.00 0.00 H
|
| 157 |
+
ATOM 147 2HB SER A 9 -0.355 -11.962 -0.108 1.00 0.00 H
|
| 158 |
+
ATOM 148 HG SER A 9 1.029 -11.754 -2.370 1.00 0.00 H
|
| 159 |
+
ATOM 149 N LYS A 10 -0.153 -14.978 0.726 1.00 0.00 N
|
| 160 |
+
ATOM 150 CA LYS A 10 -0.738 -15.941 1.655 1.00 0.00 C
|
| 161 |
+
ATOM 151 C LYS A 10 -2.123 -15.493 2.111 1.00 0.00 C
|
| 162 |
+
ATOM 152 O LYS A 10 -2.892 -16.283 2.659 1.00 0.00 O
|
| 163 |
+
ATOM 153 CB LYS A 10 0.174 -16.139 2.867 1.00 0.00 C
|
| 164 |
+
ATOM 154 CG LYS A 10 1.503 -16.805 2.539 1.00 0.00 C
|
| 165 |
+
ATOM 155 CD LYS A 10 2.346 -17.016 3.790 1.00 0.00 C
|
| 166 |
+
ATOM 156 CE LYS A 10 3.697 -17.635 3.458 1.00 0.00 C
|
| 167 |
+
ATOM 157 NZ LYS A 10 4.466 -17.982 4.690 1.00 0.00 N
|
| 168 |
+
ATOM 158 H LYS A 10 0.657 -14.447 1.013 1.00 0.00 H
|
| 169 |
+
ATOM 159 HA LYS A 10 -0.846 -16.896 1.141 1.00 0.00 H
|
| 170 |
+
ATOM 160 1HB LYS A 10 0.384 -15.173 3.326 1.00 0.00 H
|
| 171 |
+
ATOM 161 2HB LYS A 10 -0.337 -16.751 3.611 1.00 0.00 H
|
| 172 |
+
ATOM 162 1HG LYS A 10 1.319 -17.772 2.070 1.00 0.00 H
|
| 173 |
+
ATOM 163 2HG LYS A 10 2.059 -16.182 1.840 1.00 0.00 H
|
| 174 |
+
ATOM 164 1HD LYS A 10 2.509 -16.058 4.285 1.00 0.00 H
|
| 175 |
+
ATOM 165 2HD LYS A 10 1.817 -17.675 4.478 1.00 0.00 H
|
| 176 |
+
ATOM 166 1HE LYS A 10 3.548 -18.539 2.869 1.00 0.00 H
|
| 177 |
+
ATOM 167 2HE LYS A 10 4.282 -16.933 2.864 1.00 0.00 H
|
| 178 |
+
ATOM 168 1HZ LYS A 10 5.354 -18.388 4.430 1.00 0.00 H
|
| 179 |
+
ATOM 169 2HZ LYS A 10 4.625 -17.146 5.235 1.00 0.00 H
|
| 180 |
+
ATOM 170 3HZ LYS A 10 3.940 -18.646 5.240 1.00 0.00 H
|
| 181 |
+
TER
|
| 182 |
+
score 79.957
|
| 183 |
+
silent_score 79.957
|
| 184 |
+
time 0
|
| 185 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_101_59_0001.pdb
ADDED
|
@@ -0,0 +1,171 @@
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|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N ASN A 1 C VAL A 10 1.11
|
| 11 |
+
ATOM 1 N ASN A 1 5.895 -5.962 7.379 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ASN A 1 5.471 -5.156 6.240 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ASN A 1 4.108 -4.515 6.484 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ASN A 1 3.322 -4.332 5.554 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ASN A 1 5.439 -6.003 4.966 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG ASN A 1 6.809 -6.522 4.575 1.00 0.00 C
|
| 17 |
+
ATOM 7 OD1 ASN A 1 7.765 -5.753 4.447 1.00 0.00 O
|
| 18 |
+
ATOM 8 ND2 ASN A 1 6.914 -7.832 4.385 1.00 0.00 N
|
| 19 |
+
ATOM 9 H ASN A 1 6.791 -5.777 7.806 1.00 0.00 H
|
| 20 |
+
ATOM 10 HA ASN A 1 6.189 -4.346 6.102 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HB ASN A 1 4.770 -6.852 5.110 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HB ASN A 1 5.041 -5.408 4.144 1.00 0.00 H
|
| 23 |
+
ATOM 13 1HD2 ASN A 1 7.794 -8.231 4.126 1.00 0.00 H
|
| 24 |
+
ATOM 14 2HD2 ASN A 1 6.114 -8.420 4.501 1.00 0.00 H
|
| 25 |
+
ATOM 15 N GLY A 2 3.836 -4.197 7.625 1.00 0.00 N
|
| 26 |
+
ATOM 16 CA GLY A 2 2.570 -3.568 7.965 1.00 0.00 C
|
| 27 |
+
ATOM 17 C GLY A 2 1.451 -4.565 8.199 1.00 0.00 C
|
| 28 |
+
ATOM 18 O GLY A 2 0.317 -4.178 8.487 1.00 0.00 O
|
| 29 |
+
ATOM 19 H GLY A 2 4.509 -4.375 8.357 1.00 0.00 H
|
| 30 |
+
ATOM 20 1HA GLY A 2 2.693 -2.965 8.865 1.00 0.00 H
|
| 31 |
+
ATOM 21 2HA GLY A 2 2.273 -2.892 7.164 1.00 0.00 H
|
| 32 |
+
ATOM 22 N ARG A 3 1.622 -5.922 7.966 1.00 0.00 N
|
| 33 |
+
ATOM 23 CA ARG A 3 0.638 -6.982 8.158 1.00 0.00 C
|
| 34 |
+
ATOM 24 C ARG A 3 0.897 -7.741 9.456 1.00 0.00 C
|
| 35 |
+
ATOM 25 O ARG A 3 2.032 -8.130 9.737 1.00 0.00 O
|
| 36 |
+
ATOM 26 CB ARG A 3 0.653 -7.951 6.973 1.00 0.00 C
|
| 37 |
+
ATOM 27 CG ARG A 3 0.263 -7.311 5.650 1.00 0.00 C
|
| 38 |
+
ATOM 28 CD ARG A 3 -0.439 -8.301 4.731 1.00 0.00 C
|
| 39 |
+
ATOM 29 NE ARG A 3 -0.882 -7.666 3.493 1.00 0.00 N
|
| 40 |
+
ATOM 30 CZ ARG A 3 -1.046 -8.297 2.334 1.00 0.00 C
|
| 41 |
+
ATOM 31 NH1 ARG A 3 -0.806 -9.599 2.231 1.00 0.00 N
|
| 42 |
+
ATOM 32 NH2 ARG A 3 -1.453 -7.622 1.269 1.00 0.00 N
|
| 43 |
+
ATOM 33 H ARG A 3 2.543 -6.161 7.627 1.00 0.00 H
|
| 44 |
+
ATOM 34 HA ARG A 3 -0.351 -6.528 8.224 1.00 0.00 H
|
| 45 |
+
ATOM 35 1HB ARG A 3 1.650 -8.376 6.864 1.00 0.00 H
|
| 46 |
+
ATOM 36 2HB ARG A 3 -0.034 -8.774 7.168 1.00 0.00 H
|
| 47 |
+
ATOM 37 1HG ARG A 3 -0.413 -6.476 5.835 1.00 0.00 H
|
| 48 |
+
ATOM 38 2HG ARG A 3 1.158 -6.948 5.143 1.00 0.00 H
|
| 49 |
+
ATOM 39 1HD ARG A 3 0.246 -9.109 4.476 1.00 0.00 H
|
| 50 |
+
ATOM 40 2HD ARG A 3 -1.312 -8.711 5.237 1.00 0.00 H
|
| 51 |
+
ATOM 41 HE ARG A 3 -1.079 -6.674 3.518 1.00 0.00 H
|
| 52 |
+
ATOM 42 1HH1 ARG A 3 -0.495 -10.121 3.038 1.00 0.00 H
|
| 53 |
+
ATOM 43 2HH1 ARG A 3 -0.934 -10.067 1.346 1.00 0.00 H
|
| 54 |
+
ATOM 44 1HH2 ARG A 3 -1.638 -6.631 1.339 1.00 0.00 H
|
| 55 |
+
ATOM 45 2HH2 ARG A 3 -1.579 -8.098 0.388 1.00 0.00 H
|
| 56 |
+
ATOM 46 N PRO A 4 -0.120 -7.719 10.391 1.00 0.00 N
|
| 57 |
+
ATOM 47 CA PRO A 4 0.195 -8.469 11.609 1.00 0.00 C
|
| 58 |
+
ATOM 48 C PRO A 4 0.472 -9.946 11.337 1.00 0.00 C
|
| 59 |
+
ATOM 49 O PRO A 4 -0.319 -10.613 10.665 1.00 0.00 O
|
| 60 |
+
ATOM 50 CB PRO A 4 -1.064 -8.298 12.463 1.00 0.00 C
|
| 61 |
+
ATOM 51 CG PRO A 4 -2.167 -8.081 11.479 1.00 0.00 C
|
| 62 |
+
ATOM 52 CD PRO A 4 -1.594 -7.420 10.258 1.00 0.00 C
|
| 63 |
+
ATOM 53 HA PRO A 4 1.066 -8.012 12.100 1.00 0.00 H
|
| 64 |
+
ATOM 54 1HB PRO A 4 -1.222 -9.193 13.083 1.00 0.00 H
|
| 65 |
+
ATOM 55 2HB PRO A 4 -0.940 -7.448 13.151 1.00 0.00 H
|
| 66 |
+
ATOM 56 1HG PRO A 4 -2.635 -9.041 11.215 1.00 0.00 H
|
| 67 |
+
ATOM 57 2HG PRO A 4 -2.955 -7.455 11.923 1.00 0.00 H
|
| 68 |
+
ATOM 58 1HD PRO A 4 -2.028 -7.876 9.356 1.00 0.00 H
|
| 69 |
+
ATOM 59 2HD PRO A 4 -1.809 -6.342 10.289 1.00 0.00 H
|
| 70 |
+
ATOM 60 N VAL A 5 1.681 -10.329 11.410 1.00 0.00 N
|
| 71 |
+
ATOM 61 CA VAL A 5 1.973 -11.755 11.520 1.00 0.00 C
|
| 72 |
+
ATOM 62 C VAL A 5 2.438 -12.079 12.938 1.00 0.00 C
|
| 73 |
+
ATOM 63 O VAL A 5 3.513 -11.648 13.360 1.00 0.00 O
|
| 74 |
+
ATOM 64 CB VAL A 5 3.042 -12.196 10.495 1.00 0.00 C
|
| 75 |
+
ATOM 65 CG1 VAL A 5 3.405 -13.667 10.693 1.00 0.00 C
|
| 76 |
+
ATOM 66 CG2 VAL A 5 2.547 -11.952 9.071 1.00 0.00 C
|
| 77 |
+
ATOM 67 H VAL A 5 2.446 -9.670 11.394 1.00 0.00 H
|
| 78 |
+
ATOM 68 HA VAL A 5 1.058 -12.312 11.317 1.00 0.00 H
|
| 79 |
+
ATOM 69 HB VAL A 5 3.952 -11.620 10.663 1.00 0.00 H
|
| 80 |
+
ATOM 70 1HG1 VAL A 5 4.160 -13.957 9.961 1.00 0.00 H
|
| 81 |
+
ATOM 71 2HG1 VAL A 5 3.800 -13.812 11.698 1.00 0.00 H
|
| 82 |
+
ATOM 72 3HG1 VAL A 5 2.516 -14.282 10.559 1.00 0.00 H
|
| 83 |
+
ATOM 73 1HG2 VAL A 5 3.311 -12.267 8.361 1.00 0.00 H
|
| 84 |
+
ATOM 74 2HG2 VAL A 5 1.635 -12.524 8.900 1.00 0.00 H
|
| 85 |
+
ATOM 75 3HG2 VAL A 5 2.341 -10.890 8.934 1.00 0.00 H
|
| 86 |
+
ATOM 76 N SER A 6 1.658 -12.878 13.598 1.00 0.00 N
|
| 87 |
+
ATOM 77 CA SER A 6 1.852 -13.078 15.031 1.00 0.00 C
|
| 88 |
+
ATOM 78 C SER A 6 1.966 -11.745 15.764 1.00 0.00 C
|
| 89 |
+
ATOM 79 O SER A 6 1.484 -10.720 15.278 1.00 0.00 O
|
| 90 |
+
ATOM 80 CB SER A 6 3.100 -13.921 15.291 1.00 0.00 C
|
| 91 |
+
ATOM 81 OG SER A 6 3.026 -15.156 14.600 1.00 0.00 O
|
| 92 |
+
ATOM 82 H SER A 6 0.910 -13.369 13.130 1.00 0.00 H
|
| 93 |
+
ATOM 83 HA SER A 6 0.985 -13.608 15.427 1.00 0.00 H
|
| 94 |
+
ATOM 84 1HB SER A 6 3.984 -13.371 14.969 1.00 0.00 H
|
| 95 |
+
ATOM 85 2HB SER A 6 3.200 -14.103 16.360 1.00 0.00 H
|
| 96 |
+
ATOM 86 HG SER A 6 2.188 -15.148 14.132 1.00 0.00 H
|
| 97 |
+
ATOM 87 N GLU A 7 2.394 -11.543 17.278 1.00 0.00 N
|
| 98 |
+
ATOM 88 CA GLU A 7 2.484 -10.289 18.020 1.00 0.00 C
|
| 99 |
+
ATOM 89 C GLU A 7 3.518 -9.354 17.399 1.00 0.00 C
|
| 100 |
+
ATOM 90 O GLU A 7 3.745 -8.251 17.901 1.00 0.00 O
|
| 101 |
+
ATOM 91 CB GLU A 7 2.829 -10.555 19.487 1.00 0.00 C
|
| 102 |
+
ATOM 92 CG GLU A 7 2.751 -9.319 20.371 1.00 0.00 C
|
| 103 |
+
ATOM 93 CD GLU A 7 2.997 -9.617 21.842 1.00 0.00 C
|
| 104 |
+
ATOM 94 OE1 GLU A 7 4.173 -9.616 22.273 1.00 0.00 O
|
| 105 |
+
ATOM 95 OE2 GLU A 7 2.006 -9.854 22.568 1.00 0.00 O
|
| 106 |
+
ATOM 96 H GLU A 7 2.622 -12.409 17.745 1.00 0.00 H
|
| 107 |
+
ATOM 97 HA GLU A 7 1.515 -9.790 17.976 1.00 0.00 H
|
| 108 |
+
ATOM 98 1HB GLU A 7 2.149 -11.305 19.891 1.00 0.00 H
|
| 109 |
+
ATOM 99 2HB GLU A 7 3.839 -10.959 19.556 1.00 0.00 H
|
| 110 |
+
ATOM 100 1HG GLU A 7 3.493 -8.596 20.033 1.00 0.00 H
|
| 111 |
+
ATOM 101 2HG GLU A 7 1.766 -8.867 20.260 1.00 0.00 H
|
| 112 |
+
ATOM 102 N GLU A 8 4.246 -9.524 16.243 1.00 0.00 N
|
| 113 |
+
ATOM 103 CA GLU A 8 5.215 -8.690 15.538 1.00 0.00 C
|
| 114 |
+
ATOM 104 C GLU A 8 4.623 -8.123 14.252 1.00 0.00 C
|
| 115 |
+
ATOM 105 O GLU A 8 3.724 -8.722 13.659 1.00 0.00 O
|
| 116 |
+
ATOM 106 CB GLU A 8 6.484 -9.487 15.227 1.00 0.00 C
|
| 117 |
+
ATOM 107 CG GLU A 8 7.165 -10.066 16.459 1.00 0.00 C
|
| 118 |
+
ATOM 108 CD GLU A 8 8.582 -10.547 16.191 1.00 0.00 C
|
| 119 |
+
ATOM 109 OE1 GLU A 8 9.531 -9.740 16.317 1.00 0.00 O
|
| 120 |
+
ATOM 110 OE2 GLU A 8 8.745 -11.740 15.851 1.00 0.00 O
|
| 121 |
+
ATOM 111 H GLU A 8 4.009 -10.430 15.864 1.00 0.00 H
|
| 122 |
+
ATOM 112 HA GLU A 8 5.480 -7.850 16.180 1.00 0.00 H
|
| 123 |
+
ATOM 113 1HB GLU A 8 6.241 -10.310 14.555 1.00 0.00 H
|
| 124 |
+
ATOM 114 2HB GLU A 8 7.200 -8.845 14.713 1.00 0.00 H
|
| 125 |
+
ATOM 115 1HG GLU A 8 7.197 -9.303 17.236 1.00 0.00 H
|
| 126 |
+
ATOM 116 2HG GLU A 8 6.571 -10.900 16.831 1.00 0.00 H
|
| 127 |
+
ATOM 117 N TRP A 9 5.264 -6.869 13.740 1.00 0.00 N
|
| 128 |
+
ATOM 118 CA TRP A 9 4.758 -6.255 12.516 1.00 0.00 C
|
| 129 |
+
ATOM 119 C TRP A 9 5.734 -6.457 11.362 1.00 0.00 C
|
| 130 |
+
ATOM 120 O TRP A 9 6.888 -6.027 11.434 1.00 0.00 O
|
| 131 |
+
ATOM 121 CB TRP A 9 4.502 -4.761 12.730 1.00 0.00 C
|
| 132 |
+
ATOM 122 CG TRP A 9 3.384 -4.465 13.684 1.00 0.00 C
|
| 133 |
+
ATOM 123 CD1 TRP A 9 3.451 -4.444 15.050 1.00 0.00 C
|
| 134 |
+
ATOM 124 CD2 TRP A 9 2.031 -4.151 13.344 1.00 0.00 C
|
| 135 |
+
ATOM 125 NE1 TRP A 9 2.219 -4.136 15.579 1.00 0.00 N
|
| 136 |
+
ATOM 126 CE2 TRP A 9 1.330 -3.951 14.554 1.00 0.00 C
|
| 137 |
+
ATOM 127 CE3 TRP A 9 1.341 -4.019 12.131 1.00 0.00 C
|
| 138 |
+
ATOM 128 CZ2 TRP A 9 -0.028 -3.626 14.586 1.00 0.00 C
|
| 139 |
+
ATOM 129 CZ3 TRP A 9 -0.010 -3.695 12.165 1.00 0.00 C
|
| 140 |
+
ATOM 130 CH2 TRP A 9 -0.678 -3.503 13.385 1.00 0.00 C
|
| 141 |
+
ATOM 131 H TRP A 9 6.039 -6.438 14.223 1.00 0.00 H
|
| 142 |
+
ATOM 132 HA TRP A 9 3.816 -6.735 12.252 1.00 0.00 H
|
| 143 |
+
ATOM 133 1HB TRP A 9 5.407 -4.288 13.112 1.00 0.00 H
|
| 144 |
+
ATOM 134 2HB TRP A 9 4.265 -4.292 11.775 1.00 0.00 H
|
| 145 |
+
ATOM 135 HD1 TRP A 9 4.349 -4.642 15.633 1.00 0.00 H
|
| 146 |
+
ATOM 136 HE1 TRP A 9 2.004 -4.059 16.563 1.00 0.00 H
|
| 147 |
+
ATOM 137 HE3 TRP A 9 1.854 -4.165 11.181 1.00 0.00 H
|
| 148 |
+
ATOM 138 HZ2 TRP A 9 -0.565 -3.471 15.522 1.00 0.00 H
|
| 149 |
+
ATOM 139 HZ3 TRP A 9 -0.540 -3.594 11.218 1.00 0.00 H
|
| 150 |
+
ATOM 140 HH2 TRP A 9 -1.739 -3.251 13.374 1.00 0.00 H
|
| 151 |
+
ATOM 141 N VAL A 10 5.195 -7.309 10.201 1.00 0.00 N
|
| 152 |
+
ATOM 142 CA VAL A 10 6.006 -7.441 8.995 1.00 0.00 C
|
| 153 |
+
ATOM 143 C VAL A 10 5.292 -6.779 7.818 1.00 0.00 C
|
| 154 |
+
ATOM 144 O VAL A 10 4.179 -7.164 7.459 1.00 0.00 O
|
| 155 |
+
ATOM 145 CB VAL A 10 6.306 -8.922 8.671 1.00 0.00 C
|
| 156 |
+
ATOM 146 CG1 VAL A 10 7.270 -9.032 7.491 1.00 0.00 C
|
| 157 |
+
ATOM 147 CG2 VAL A 10 6.875 -9.631 9.899 1.00 0.00 C
|
| 158 |
+
ATOM 148 H VAL A 10 4.302 -7.778 10.247 1.00 0.00 H
|
| 159 |
+
ATOM 149 HA VAL A 10 6.956 -6.931 9.159 1.00 0.00 H
|
| 160 |
+
ATOM 150 HB VAL A 10 5.381 -9.413 8.369 1.00 0.00 H
|
| 161 |
+
ATOM 151 1HG1 VAL A 10 7.468 -10.083 7.279 1.00 0.00 H
|
| 162 |
+
ATOM 152 2HG1 VAL A 10 6.826 -8.563 6.613 1.00 0.00 H
|
| 163 |
+
ATOM 153 3HG1 VAL A 10 8.206 -8.530 7.738 1.00 0.00 H
|
| 164 |
+
ATOM 154 1HG2 VAL A 10 7.080 -10.673 9.655 1.00 0.00 H
|
| 165 |
+
ATOM 155 2HG2 VAL A 10 7.799 -9.141 10.206 1.00 0.00 H
|
| 166 |
+
ATOM 156 3HG2 VAL A 10 6.152 -9.585 10.713 1.00 0.00 H
|
| 167 |
+
TER
|
| 168 |
+
score 31.472
|
| 169 |
+
silent_score 31.472
|
| 170 |
+
time 0
|
| 171 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_101_61_0001.pdb
ADDED
|
@@ -0,0 +1,169 @@
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N GLY A 1 C ASP A 10 1.26
|
| 11 |
+
ATOM 1 N GLY A 1 2.318 -0.787 -4.684 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLY A 1 1.598 0.198 -3.893 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLY A 1 0.755 -0.422 -2.793 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLY A 1 0.142 0.286 -1.994 1.00 0.00 O
|
| 15 |
+
ATOM 5 H GLY A 1 3.201 -1.141 -4.344 1.00 0.00 H
|
| 16 |
+
ATOM 6 1HA GLY A 1 2.308 0.891 -3.441 1.00 0.00 H
|
| 17 |
+
ATOM 7 2HA GLY A 1 0.948 0.782 -4.544 1.00 0.00 H
|
| 18 |
+
ATOM 8 N ARG A 2 0.767 -1.682 -2.807 1.00 0.00 N
|
| 19 |
+
ATOM 9 CA ARG A 2 -0.006 -2.376 -1.781 1.00 0.00 C
|
| 20 |
+
ATOM 10 C ARG A 2 0.897 -3.239 -0.906 1.00 0.00 C
|
| 21 |
+
ATOM 11 O ARG A 2 1.873 -3.816 -1.391 1.00 0.00 O
|
| 22 |
+
ATOM 12 CB ARG A 2 -1.096 -3.239 -2.421 1.00 0.00 C
|
| 23 |
+
ATOM 13 CG ARG A 2 -2.453 -2.559 -2.497 1.00 0.00 C
|
| 24 |
+
ATOM 14 CD ARG A 2 -3.517 -3.485 -3.071 1.00 0.00 C
|
| 25 |
+
ATOM 15 NE ARG A 2 -4.778 -2.784 -3.296 1.00 0.00 N
|
| 26 |
+
ATOM 16 CZ ARG A 2 -5.735 -3.193 -4.124 1.00 0.00 C
|
| 27 |
+
ATOM 17 NH1 ARG A 2 -5.592 -4.311 -4.826 1.00 0.00 N
|
| 28 |
+
ATOM 18 NH2 ARG A 2 -6.843 -2.478 -4.252 1.00 0.00 N
|
| 29 |
+
ATOM 19 H ARG A 2 1.280 -2.224 -3.487 1.00 0.00 H
|
| 30 |
+
ATOM 20 HA ARG A 2 -0.482 -1.631 -1.143 1.00 0.00 H
|
| 31 |
+
ATOM 21 1HB ARG A 2 -0.796 -3.512 -3.432 1.00 0.00 H
|
| 32 |
+
ATOM 22 2HB ARG A 2 -1.210 -4.162 -1.852 1.00 0.00 H
|
| 33 |
+
ATOM 23 1HG ARG A 2 -2.765 -2.257 -1.497 1.00 0.00 H
|
| 34 |
+
ATOM 24 2HG ARG A 2 -2.384 -1.679 -3.137 1.00 0.00 H
|
| 35 |
+
ATOM 25 1HD ARG A 2 -3.174 -3.887 -4.024 1.00 0.00 H
|
| 36 |
+
ATOM 26 2HD ARG A 2 -3.699 -4.304 -2.376 1.00 0.00 H
|
| 37 |
+
ATOM 27 HE ARG A 2 -4.936 -1.925 -2.786 1.00 0.00 H
|
| 38 |
+
ATOM 28 1HH1 ARG A 2 -4.749 -4.861 -4.734 1.00 0.00 H
|
| 39 |
+
ATOM 29 2HH1 ARG A 2 -6.325 -4.612 -5.452 1.00 0.00 H
|
| 40 |
+
ATOM 30 1HH2 ARG A 2 -6.958 -1.625 -3.721 1.00 0.00 H
|
| 41 |
+
ATOM 31 2HH2 ARG A 2 -7.572 -2.785 -4.879 1.00 0.00 H
|
| 42 |
+
ATOM 32 N ARG A 3 0.764 -3.292 0.555 1.00 0.00 N
|
| 43 |
+
ATOM 33 CA ARG A 3 1.557 -3.976 1.572 1.00 0.00 C
|
| 44 |
+
ATOM 34 C ARG A 3 1.169 -5.448 1.671 1.00 0.00 C
|
| 45 |
+
ATOM 35 O ARG A 3 -0.018 -5.782 1.688 1.00 0.00 O
|
| 46 |
+
ATOM 36 CB ARG A 3 1.389 -3.297 2.932 1.00 0.00 C
|
| 47 |
+
ATOM 37 CG ARG A 3 2.489 -3.631 3.928 1.00 0.00 C
|
| 48 |
+
ATOM 38 CD ARG A 3 3.691 -2.711 3.770 1.00 0.00 C
|
| 49 |
+
ATOM 39 NE ARG A 3 4.569 -2.766 4.935 1.00 0.00 N
|
| 50 |
+
ATOM 40 CZ ARG A 3 5.807 -3.252 4.929 1.00 0.00 C
|
| 51 |
+
ATOM 41 NH1 ARG A 3 6.340 -3.737 3.814 1.00 0.00 N
|
| 52 |
+
ATOM 42 NH2 ARG A 3 6.518 -3.253 6.047 1.00 0.00 N
|
| 53 |
+
ATOM 43 H ARG A 3 -0.032 -2.740 0.841 1.00 0.00 H
|
| 54 |
+
ATOM 44 HA ARG A 3 2.608 -3.924 1.285 1.00 0.00 H
|
| 55 |
+
ATOM 45 1HB ARG A 3 1.369 -2.216 2.799 1.00 0.00 H
|
| 56 |
+
ATOM 46 2HB ARG A 3 0.435 -3.590 3.370 1.00 0.00 H
|
| 57 |
+
ATOM 47 1HG ARG A 3 2.106 -3.523 4.943 1.00 0.00 H
|
| 58 |
+
ATOM 48 2HG ARG A 3 2.821 -4.658 3.773 1.00 0.00 H
|
| 59 |
+
ATOM 49 1HD ARG A 3 4.265 -3.010 2.894 1.00 0.00 H
|
| 60 |
+
ATOM 50 2HD ARG A 3 3.349 -1.684 3.647 1.00 0.00 H
|
| 61 |
+
ATOM 51 HE ARG A 3 4.211 -2.409 5.811 1.00 0.00 H
|
| 62 |
+
ATOM 52 1HH1 ARG A 3 5.804 -3.740 2.958 1.00 0.00 H
|
| 63 |
+
ATOM 53 2HH1 ARG A 3 7.281 -4.103 3.822 1.00 0.00 H
|
| 64 |
+
ATOM 54 1HH2 ARG A 3 6.119 -2.885 6.900 1.00 0.00 H
|
| 65 |
+
ATOM 55 2HH2 ARG A 3 7.458 -3.621 6.047 1.00 0.00 H
|
| 66 |
+
ATOM 56 N VAL A 4 2.085 -6.298 1.513 1.00 0.00 N
|
| 67 |
+
ATOM 57 CA VAL A 4 1.943 -7.708 1.862 1.00 0.00 C
|
| 68 |
+
ATOM 58 C VAL A 4 2.995 -8.092 2.901 1.00 0.00 C
|
| 69 |
+
ATOM 59 O VAL A 4 4.048 -7.457 2.991 1.00 0.00 O
|
| 70 |
+
ATOM 60 CB VAL A 4 2.067 -8.616 0.618 1.00 0.00 C
|
| 71 |
+
ATOM 61 CG1 VAL A 4 0.878 -8.412 -0.320 1.00 0.00 C
|
| 72 |
+
ATOM 62 CG2 VAL A 4 3.380 -8.343 -0.112 1.00 0.00 C
|
| 73 |
+
ATOM 63 H VAL A 4 2.958 -5.973 1.123 1.00 0.00 H
|
| 74 |
+
ATOM 64 HA VAL A 4 0.954 -7.859 2.295 1.00 0.00 H
|
| 75 |
+
ATOM 65 HB VAL A 4 2.043 -9.658 0.936 1.00 0.00 H
|
| 76 |
+
ATOM 66 1HG1 VAL A 4 0.985 -9.061 -1.190 1.00 0.00 H
|
| 77 |
+
ATOM 67 2HG1 VAL A 4 -0.045 -8.658 0.204 1.00 0.00 H
|
| 78 |
+
ATOM 68 3HG1 VAL A 4 0.846 -7.373 -0.646 1.00 0.00 H
|
| 79 |
+
ATOM 69 1HG2 VAL A 4 3.452 -8.991 -0.985 1.00 0.00 H
|
| 80 |
+
ATOM 70 2HG2 VAL A 4 3.410 -7.301 -0.430 1.00 0.00 H
|
| 81 |
+
ATOM 71 3HG2 VAL A 4 4.217 -8.542 0.558 1.00 0.00 H
|
| 82 |
+
ATOM 72 N PRO A 5 2.431 -8.787 3.830 1.00 0.00 N
|
| 83 |
+
ATOM 73 CA PRO A 5 3.383 -9.167 4.875 1.00 0.00 C
|
| 84 |
+
ATOM 74 C PRO A 5 4.802 -9.354 4.341 1.00 0.00 C
|
| 85 |
+
ATOM 75 O PRO A 5 5.015 -10.125 3.402 1.00 0.00 O
|
| 86 |
+
ATOM 76 CB PRO A 5 2.820 -10.489 5.402 1.00 0.00 C
|
| 87 |
+
ATOM 77 CG PRO A 5 1.371 -10.459 5.037 1.00 0.00 C
|
| 88 |
+
ATOM 78 CD PRO A 5 1.214 -9.672 3.768 1.00 0.00 C
|
| 89 |
+
ATOM 79 HA PRO A 5 3.381 -8.399 5.663 1.00 0.00 H
|
| 90 |
+
ATOM 80 1HB PRO A 5 3.353 -11.335 4.943 1.00 0.00 H
|
| 91 |
+
ATOM 81 2HB PRO A 5 2.980 -10.560 6.488 1.00 0.00 H
|
| 92 |
+
ATOM 82 1HG PRO A 5 0.991 -11.483 4.906 1.00 0.00 H
|
| 93 |
+
ATOM 83 2HG PRO A 5 0.784 -10.004 5.849 1.00 0.00 H
|
| 94 |
+
ATOM 84 1HD PRO A 5 1.230 -10.356 2.907 1.00 0.00 H
|
| 95 |
+
ATOM 85 2HD PRO A 5 0.269 -9.110 3.799 1.00 0.00 H
|
| 96 |
+
ATOM 86 N GLY A 6 5.625 -8.375 4.642 1.00 0.00 N
|
| 97 |
+
ATOM 87 CA GLY A 6 7.059 -8.434 4.409 1.00 0.00 C
|
| 98 |
+
ATOM 88 C GLY A 6 7.485 -7.737 3.131 1.00 0.00 C
|
| 99 |
+
ATOM 89 O GLY A 6 8.671 -7.710 2.798 1.00 0.00 O
|
| 100 |
+
ATOM 90 H GLY A 6 5.228 -7.544 5.056 1.00 0.00 H
|
| 101 |
+
ATOM 91 1HA GLY A 6 7.583 -7.976 5.248 1.00 0.00 H
|
| 102 |
+
ATOM 92 2HA GLY A 6 7.377 -9.475 4.361 1.00 0.00 H
|
| 103 |
+
ATOM 93 N ALA A 7 6.619 -7.109 2.522 1.00 0.00 N
|
| 104 |
+
ATOM 94 CA ALA A 7 7.090 -6.399 1.336 1.00 0.00 C
|
| 105 |
+
ATOM 95 C ALA A 7 5.993 -5.509 0.759 1.00 0.00 C
|
| 106 |
+
ATOM 96 O ALA A 7 4.805 -5.754 0.979 1.00 0.00 O
|
| 107 |
+
ATOM 97 CB ALA A 7 7.576 -7.390 0.281 1.00 0.00 C
|
| 108 |
+
ATOM 98 H ALA A 7 5.643 -7.052 2.774 1.00 0.00 H
|
| 109 |
+
ATOM 99 HA ALA A 7 7.923 -5.761 1.632 1.00 0.00 H
|
| 110 |
+
ATOM 100 1HB ALA A 7 7.924 -6.845 -0.597 1.00 0.00 H
|
| 111 |
+
ATOM 101 2HB ALA A 7 8.395 -7.983 0.688 1.00 0.00 H
|
| 112 |
+
ATOM 102 3HB ALA A 7 6.757 -8.050 -0.002 1.00 0.00 H
|
| 113 |
+
ATOM 103 N TRP A 8 6.574 -4.493 0.082 1.00 0.00 N
|
| 114 |
+
ATOM 104 CA TRP A 8 5.697 -3.599 -0.667 1.00 0.00 C
|
| 115 |
+
ATOM 105 C TRP A 8 5.627 -4.008 -2.134 1.00 0.00 C
|
| 116 |
+
ATOM 106 O TRP A 8 6.654 -4.286 -2.758 1.00 0.00 O
|
| 117 |
+
ATOM 107 CB TRP A 8 6.179 -2.150 -0.550 1.00 0.00 C
|
| 118 |
+
ATOM 108 CG TRP A 8 5.987 -1.552 0.811 1.00 0.00 C
|
| 119 |
+
ATOM 109 CD1 TRP A 8 6.883 -1.550 1.844 1.00 0.00 C
|
| 120 |
+
ATOM 110 CD2 TRP A 8 4.822 -0.871 1.288 1.00 0.00 C
|
| 121 |
+
ATOM 111 NE1 TRP A 8 6.344 -0.908 2.935 1.00 0.00 N
|
| 122 |
+
ATOM 112 CE2 TRP A 8 5.082 -0.482 2.621 1.00 0.00 C
|
| 123 |
+
ATOM 113 CE3 TRP A 8 3.583 -0.551 0.717 1.00 0.00 C
|
| 124 |
+
ATOM 114 CZ2 TRP A 8 4.146 0.211 3.392 1.00 0.00 C
|
| 125 |
+
ATOM 115 CZ3 TRP A 8 2.654 0.139 1.486 1.00 0.00 C
|
| 126 |
+
ATOM 116 CH2 TRP A 8 2.942 0.512 2.809 1.00 0.00 C
|
| 127 |
+
ATOM 117 H TRP A 8 7.570 -4.328 0.071 1.00 0.00 H
|
| 128 |
+
ATOM 118 HA TRP A 8 4.694 -3.667 -0.247 1.00 0.00 H
|
| 129 |
+
ATOM 119 1HB TRP A 8 7.240 -2.098 -0.796 1.00 0.00 H
|
| 130 |
+
ATOM 120 2HB TRP A 8 5.646 -1.530 -1.270 1.00 0.00 H
|
| 131 |
+
ATOM 121 HD1 TRP A 8 7.877 -1.992 1.807 1.00 0.00 H
|
| 132 |
+
ATOM 122 HE1 TRP A 8 6.803 -0.773 3.824 1.00 0.00 H
|
| 133 |
+
ATOM 123 HE3 TRP A 8 3.354 -0.835 -0.310 1.00 0.00 H
|
| 134 |
+
ATOM 124 HZ2 TRP A 8 4.350 0.510 4.420 1.00 0.00 H
|
| 135 |
+
ATOM 125 HZ3 TRP A 8 1.692 0.384 1.035 1.00 0.00 H
|
| 136 |
+
ATOM 126 HH2 TRP A 8 2.189 1.052 3.383 1.00 0.00 H
|
| 137 |
+
ATOM 127 N VAL A 9 4.401 -4.294 -2.665 1.00 0.00 N
|
| 138 |
+
ATOM 128 CA VAL A 9 4.267 -4.599 -4.086 1.00 0.00 C
|
| 139 |
+
ATOM 129 C VAL A 9 3.251 -3.655 -4.724 1.00 0.00 C
|
| 140 |
+
ATOM 130 O VAL A 9 2.129 -3.515 -4.230 1.00 0.00 O
|
| 141 |
+
ATOM 131 CB VAL A 9 3.847 -6.068 -4.314 1.00 0.00 C
|
| 142 |
+
ATOM 132 CG1 VAL A 9 3.727 -6.370 -5.807 1.00 0.00 C
|
| 143 |
+
ATOM 133 CG2 VAL A 9 4.845 -7.017 -3.653 1.00 0.00 C
|
| 144 |
+
ATOM 134 H VAL A 9 3.577 -4.297 -2.081 1.00 0.00 H
|
| 145 |
+
ATOM 135 HA VAL A 9 5.234 -4.444 -4.566 1.00 0.00 H
|
| 146 |
+
ATOM 136 HB VAL A 9 2.860 -6.226 -3.880 1.00 0.00 H
|
| 147 |
+
ATOM 137 1HG1 VAL A 9 3.430 -7.410 -5.945 1.00 0.00 H
|
| 148 |
+
ATOM 138 2HG1 VAL A 9 2.976 -5.717 -6.251 1.00 0.00 H
|
| 149 |
+
ATOM 139 3HG1 VAL A 9 4.689 -6.201 -6.291 1.00 0.00 H
|
| 150 |
+
ATOM 140 1HG2 VAL A 9 4.534 -8.047 -3.822 1.00 0.00 H
|
| 151 |
+
ATOM 141 2HG2 VAL A 9 5.835 -6.861 -4.082 1.00 0.00 H
|
| 152 |
+
ATOM 142 3HG2 VAL A 9 4.879 -6.820 -2.581 1.00 0.00 H
|
| 153 |
+
ATOM 143 N ASP A 10 3.797 -3.033 -5.699 1.00 0.00 N
|
| 154 |
+
ATOM 144 CA ASP A 10 2.975 -2.217 -6.588 1.00 0.00 C
|
| 155 |
+
ATOM 145 C ASP A 10 2.029 -1.321 -5.792 1.00 0.00 C
|
| 156 |
+
ATOM 146 O ASP A 10 0.899 -1.069 -6.210 1.00 0.00 O
|
| 157 |
+
ATOM 147 CB ASP A 10 2.178 -3.104 -7.546 1.00 0.00 C
|
| 158 |
+
ATOM 148 CG ASP A 10 3.053 -3.812 -8.566 1.00 0.00 C
|
| 159 |
+
ATOM 149 OD1 ASP A 10 4.163 -3.320 -8.864 1.00 0.00 O
|
| 160 |
+
ATOM 150 OD2 ASP A 10 2.628 -4.871 -9.077 1.00 0.00 O
|
| 161 |
+
ATOM 151 H ASP A 10 4.791 -3.095 -5.867 1.00 0.00 H
|
| 162 |
+
ATOM 152 HA ASP A 10 3.632 -1.574 -7.174 1.00 0.00 H
|
| 163 |
+
ATOM 153 1HB ASP A 10 1.631 -3.855 -6.976 1.00 0.00 H
|
| 164 |
+
ATOM 154 2HB ASP A 10 1.444 -2.498 -8.078 1.00 0.00 H
|
| 165 |
+
TER
|
| 166 |
+
score 31.333
|
| 167 |
+
silent_score 31.333
|
| 168 |
+
time 0
|
| 169 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_101_71_0001.pdb
ADDED
|
@@ -0,0 +1,152 @@
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|
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|
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|
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|
|
|
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|
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|
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|
|
|
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|
|
|
|
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|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N PHE A 1 C PRO A 10 1.14
|
| 11 |
+
ATOM 1 N PHE A 1 1.603 0.968 -9.847 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA PHE A 1 0.159 0.810 -9.720 1.00 0.00 C
|
| 13 |
+
ATOM 3 C PHE A 1 -0.397 1.750 -8.657 1.00 0.00 C
|
| 14 |
+
ATOM 4 O PHE A 1 0.351 2.304 -7.852 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB PHE A 1 -0.197 -0.640 -9.376 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG PHE A 1 0.150 -1.623 -10.461 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD1 PHE A 1 -0.727 -1.855 -11.514 1.00 0.00 C
|
| 18 |
+
ATOM 8 CD2 PHE A 1 1.354 -2.315 -10.429 1.00 0.00 C
|
| 19 |
+
ATOM 9 CE1 PHE A 1 -0.408 -2.765 -12.520 1.00 0.00 C
|
| 20 |
+
ATOM 10 CE2 PHE A 1 1.679 -3.226 -11.430 1.00 0.00 C
|
| 21 |
+
ATOM 11 CZ PHE A 1 0.796 -3.450 -12.474 1.00 0.00 C
|
| 22 |
+
ATOM 12 H PHE A 1 2.196 0.715 -9.069 1.00 0.00 H
|
| 23 |
+
ATOM 13 HA PHE A 1 -0.302 1.064 -10.675 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HB PHE A 1 0.326 -0.937 -8.468 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HB PHE A 1 -1.265 -0.715 -9.178 1.00 0.00 H
|
| 26 |
+
ATOM 16 HD1 PHE A 1 -1.674 -1.315 -11.548 1.00 0.00 H
|
| 27 |
+
ATOM 17 HD2 PHE A 1 2.048 -2.138 -9.607 1.00 0.00 H
|
| 28 |
+
ATOM 18 HE1 PHE A 1 -1.105 -2.936 -13.340 1.00 0.00 H
|
| 29 |
+
ATOM 19 HE2 PHE A 1 2.626 -3.764 -11.393 1.00 0.00 H
|
| 30 |
+
ATOM 20 HZ PHE A 1 1.048 -4.165 -13.256 1.00 0.00 H
|
| 31 |
+
ATOM 21 N PRO A 2 -1.718 1.836 -8.770 1.00 0.00 N
|
| 32 |
+
ATOM 22 CA PRO A 2 -2.292 2.864 -7.899 1.00 0.00 C
|
| 33 |
+
ATOM 23 C PRO A 2 -2.810 2.297 -6.579 1.00 0.00 C
|
| 34 |
+
ATOM 24 O PRO A 2 -3.940 1.804 -6.516 1.00 0.00 O
|
| 35 |
+
ATOM 25 CB PRO A 2 -3.439 3.435 -8.736 1.00 0.00 C
|
| 36 |
+
ATOM 26 CG PRO A 2 -3.883 2.300 -9.601 1.00 0.00 C
|
| 37 |
+
ATOM 27 CD PRO A 2 -2.760 1.308 -9.700 1.00 0.00 C
|
| 38 |
+
ATOM 28 HA PRO A 2 -1.532 3.634 -7.699 1.00 0.00 H
|
| 39 |
+
ATOM 29 1HB PRO A 2 -4.240 3.801 -8.077 1.00 0.00 H
|
| 40 |
+
ATOM 30 2HB PRO A 2 -3.085 4.297 -9.321 1.00 0.00 H
|
| 41 |
+
ATOM 31 1HG PRO A 2 -4.780 1.827 -9.176 1.00 0.00 H
|
| 42 |
+
ATOM 32 2HG PRO A 2 -4.161 2.669 -10.599 1.00 0.00 H
|
| 43 |
+
ATOM 33 1HD PRO A 2 -3.115 0.318 -9.377 1.00 0.00 H
|
| 44 |
+
ATOM 34 2HD PRO A 2 -2.394 1.270 -10.737 1.00 0.00 H
|
| 45 |
+
ATOM 35 N VAL A 3 -2.173 2.184 -5.935 1.00 0.00 N
|
| 46 |
+
ATOM 36 CA VAL A 3 -2.501 1.729 -4.587 1.00 0.00 C
|
| 47 |
+
ATOM 37 C VAL A 3 -2.344 2.883 -3.600 1.00 0.00 C
|
| 48 |
+
ATOM 38 O VAL A 3 -1.339 3.599 -3.627 1.00 0.00 O
|
| 49 |
+
ATOM 39 CB VAL A 3 -1.617 0.537 -4.160 1.00 0.00 C
|
| 50 |
+
ATOM 40 CG1 VAL A 3 -2.011 0.044 -2.768 1.00 0.00 C
|
| 51 |
+
ATOM 41 CG2 VAL A 3 -1.720 -0.596 -5.179 1.00 0.00 C
|
| 52 |
+
ATOM 42 H VAL A 3 -1.210 2.381 -6.167 1.00 0.00 H
|
| 53 |
+
ATOM 43 HA VAL A 3 -3.541 1.401 -4.576 1.00 0.00 H
|
| 54 |
+
ATOM 44 HB VAL A 3 -0.581 0.870 -4.096 1.00 0.00 H
|
| 55 |
+
ATOM 45 1HG1 VAL A 3 -1.376 -0.796 -2.486 1.00 0.00 H
|
| 56 |
+
ATOM 46 2HG1 VAL A 3 -1.885 0.851 -2.047 1.00 0.00 H
|
| 57 |
+
ATOM 47 3HG1 VAL A 3 -3.052 -0.277 -2.777 1.00 0.00 H
|
| 58 |
+
ATOM 48 1HG2 VAL A 3 -1.091 -1.427 -4.863 1.00 0.00 H
|
| 59 |
+
ATOM 49 2HG2 VAL A 3 -2.755 -0.930 -5.248 1.00 0.00 H
|
| 60 |
+
ATOM 50 3HG2 VAL A 3 -1.388 -0.240 -6.154 1.00 0.00 H
|
| 61 |
+
ATOM 51 N PRO A 4 -3.169 2.921 -2.721 1.00 0.00 N
|
| 62 |
+
ATOM 52 CA PRO A 4 -3.095 4.076 -1.824 1.00 0.00 C
|
| 63 |
+
ATOM 53 C PRO A 4 -2.012 3.927 -0.758 1.00 0.00 C
|
| 64 |
+
ATOM 54 O PRO A 4 -1.835 2.841 -0.200 1.00 0.00 O
|
| 65 |
+
ATOM 55 CB PRO A 4 -4.486 4.118 -1.187 1.00 0.00 C
|
| 66 |
+
ATOM 56 CG PRO A 4 -5.366 3.381 -2.144 1.00 0.00 C
|
| 67 |
+
ATOM 57 CD PRO A 4 -4.559 2.294 -2.795 1.00 0.00 C
|
| 68 |
+
ATOM 58 HA PRO A 4 -2.909 4.983 -2.417 1.00 0.00 H
|
| 69 |
+
ATOM 59 1HB PRO A 4 -4.459 3.649 -0.192 1.00 0.00 H
|
| 70 |
+
ATOM 60 2HB PRO A 4 -4.802 5.162 -1.042 1.00 0.00 H
|
| 71 |
+
ATOM 61 1HG PRO A 4 -6.231 2.955 -1.614 1.00 0.00 H
|
| 72 |
+
ATOM 62 2HG PRO A 4 -5.766 4.071 -2.901 1.00 0.00 H
|
| 73 |
+
ATOM 63 1HD PRO A 4 -4.648 1.369 -2.207 1.00 0.00 H
|
| 74 |
+
ATOM 64 2HD PRO A 4 -4.917 2.137 -3.823 1.00 0.00 H
|
| 75 |
+
ATOM 65 N GLY A 5 -1.318 4.871 -0.685 1.00 0.00 N
|
| 76 |
+
ATOM 66 CA GLY A 5 -0.424 5.005 0.454 1.00 0.00 C
|
| 77 |
+
ATOM 67 C GLY A 5 0.983 4.514 0.170 1.00 0.00 C
|
| 78 |
+
ATOM 68 O GLY A 5 1.876 4.656 1.007 1.00 0.00 O
|
| 79 |
+
ATOM 69 H GLY A 5 -1.325 5.592 -1.392 1.00 0.00 H
|
| 80 |
+
ATOM 70 1HA GLY A 5 -0.374 6.051 0.756 1.00 0.00 H
|
| 81 |
+
ATOM 71 2HA GLY A 5 -0.825 4.446 1.299 1.00 0.00 H
|
| 82 |
+
ATOM 72 N ARG A 6 1.144 4.377 -1.000 1.00 0.00 N
|
| 83 |
+
ATOM 73 CA ARG A 6 2.481 3.847 -1.247 1.00 0.00 C
|
| 84 |
+
ATOM 74 C ARG A 6 3.176 4.615 -2.366 1.00 0.00 C
|
| 85 |
+
ATOM 75 O ARG A 6 2.625 4.764 -3.459 1.00 0.00 O
|
| 86 |
+
ATOM 76 CB ARG A 6 2.414 2.359 -1.596 1.00 0.00 C
|
| 87 |
+
ATOM 77 CG ARG A 6 3.742 1.632 -1.453 1.00 0.00 C
|
| 88 |
+
ATOM 78 CD ARG A 6 3.681 0.227 -2.035 1.00 0.00 C
|
| 89 |
+
ATOM 79 NE ARG A 6 5.015 -0.337 -2.223 1.00 0.00 N
|
| 90 |
+
ATOM 80 CZ ARG A 6 5.276 -1.632 -2.375 1.00 0.00 C
|
| 91 |
+
ATOM 81 NH1 ARG A 6 4.295 -2.528 -2.363 1.00 0.00 N
|
| 92 |
+
ATOM 82 NH2 ARG A 6 6.528 -2.036 -2.539 1.00 0.00 N
|
| 93 |
+
ATOM 83 H ARG A 6 0.535 4.561 -1.784 1.00 0.00 H
|
| 94 |
+
ATOM 84 HA ARG A 6 3.073 3.965 -0.339 1.00 0.00 H
|
| 95 |
+
ATOM 85 1HB ARG A 6 1.687 1.867 -0.951 1.00 0.00 H
|
| 96 |
+
ATOM 86 2HB ARG A 6 2.072 2.241 -2.624 1.00 0.00 H
|
| 97 |
+
ATOM 87 1HG ARG A 6 4.519 2.187 -1.979 1.00 0.00 H
|
| 98 |
+
ATOM 88 2HG ARG A 6 4.003 1.554 -0.397 1.00 0.00 H
|
| 99 |
+
ATOM 89 1HD ARG A 6 3.126 -0.423 -1.359 1.00 0.00 H
|
| 100 |
+
ATOM 90 2HD ARG A 6 3.181 0.256 -3.003 1.00 0.00 H
|
| 101 |
+
ATOM 91 HE ARG A 6 5.798 0.303 -2.239 1.00 0.00 H
|
| 102 |
+
ATOM 92 1HH1 ARG A 6 3.338 -2.228 -2.237 1.00 0.00 H
|
| 103 |
+
ATOM 93 2HH1 ARG A 6 4.505 -3.509 -2.479 1.00 0.00 H
|
| 104 |
+
ATOM 94 1HH2 ARG A 6 7.280 -1.360 -2.548 1.00 0.00 H
|
| 105 |
+
ATOM 95 2HH2 ARG A 6 6.730 -3.018 -2.655 1.00 0.00 H
|
| 106 |
+
ATOM 96 N ALA A 7 4.245 4.900 -1.949 1.00 0.00 N
|
| 107 |
+
ATOM 97 CA ALA A 7 5.027 5.723 -2.869 1.00 0.00 C
|
| 108 |
+
ATOM 98 C ALA A 7 6.068 4.885 -3.605 1.00 0.00 C
|
| 109 |
+
ATOM 99 O ALA A 7 6.677 3.986 -3.020 1.00 0.00 O
|
| 110 |
+
ATOM 100 CB ALA A 7 5.704 6.866 -2.116 1.00 0.00 C
|
| 111 |
+
ATOM 101 H ALA A 7 4.646 4.639 -1.060 1.00 0.00 H
|
| 112 |
+
ATOM 102 HA ALA A 7 4.346 6.143 -3.610 1.00 0.00 H
|
| 113 |
+
ATOM 103 1HB ALA A 7 6.283 7.470 -2.815 1.00 0.00 H
|
| 114 |
+
ATOM 104 2HB ALA A 7 4.946 7.488 -1.641 1.00 0.00 H
|
| 115 |
+
ATOM 105 3HB ALA A 7 6.367 6.458 -1.355 1.00 0.00 H
|
| 116 |
+
ATOM 106 N GLY A 8 6.021 5.157 -4.787 1.00 0.00 N
|
| 117 |
+
ATOM 107 CA GLY A 8 6.997 4.629 -5.727 1.00 0.00 C
|
| 118 |
+
ATOM 108 C GLY A 8 6.513 3.392 -6.458 1.00 0.00 C
|
| 119 |
+
ATOM 109 O GLY A 8 7.212 2.863 -7.325 1.00 0.00 O
|
| 120 |
+
ATOM 110 H GLY A 8 5.288 5.763 -5.127 1.00 0.00 H
|
| 121 |
+
ATOM 111 1HA GLY A 8 7.245 5.394 -6.463 1.00 0.00 H
|
| 122 |
+
ATOM 112 2HA GLY A 8 7.916 4.383 -5.197 1.00 0.00 H
|
| 123 |
+
ATOM 113 N SER A 9 5.331 3.096 -6.379 1.00 0.00 N
|
| 124 |
+
ATOM 114 CA SER A 9 4.862 1.903 -7.076 1.00 0.00 C
|
| 125 |
+
ATOM 115 C SER A 9 4.214 2.260 -8.409 1.00 0.00 C
|
| 126 |
+
ATOM 116 O SER A 9 3.671 3.356 -8.568 1.00 0.00 O
|
| 127 |
+
ATOM 117 CB SER A 9 3.868 1.130 -6.208 1.00 0.00 C
|
| 128 |
+
ATOM 118 OG SER A 9 3.136 0.200 -6.987 1.00 0.00 O
|
| 129 |
+
ATOM 119 H SER A 9 4.671 3.648 -5.849 1.00 0.00 H
|
| 130 |
+
ATOM 120 HA SER A 9 5.720 1.261 -7.279 1.00 0.00 H
|
| 131 |
+
ATOM 121 1HB SER A 9 4.406 0.606 -5.418 1.00 0.00 H
|
| 132 |
+
ATOM 122 2HB SER A 9 3.183 1.829 -5.729 1.00 0.00 H
|
| 133 |
+
ATOM 123 HG SER A 9 3.460 0.295 -7.886 1.00 0.00 H
|
| 134 |
+
ATOM 124 N PRO A 10 4.277 1.187 -9.269 1.00 0.00 N
|
| 135 |
+
ATOM 125 CA PRO A 10 3.767 1.469 -10.613 1.00 0.00 C
|
| 136 |
+
ATOM 126 C PRO A 10 2.248 1.346 -10.706 1.00 0.00 C
|
| 137 |
+
ATOM 127 O PRO A 10 1.652 1.658 -11.737 1.00 0.00 O
|
| 138 |
+
ATOM 128 CB PRO A 10 4.455 0.412 -11.480 1.00 0.00 C
|
| 139 |
+
ATOM 129 CG PRO A 10 4.803 -0.691 -10.533 1.00 0.00 C
|
| 140 |
+
ATOM 130 CD PRO A 10 4.996 -0.102 -9.165 1.00 0.00 C
|
| 141 |
+
ATOM 131 HA PRO A 10 4.076 2.482 -10.912 1.00 0.00 H
|
| 142 |
+
ATOM 132 1HB PRO A 10 3.776 0.082 -12.280 1.00 0.00 H
|
| 143 |
+
ATOM 133 2HB PRO A 10 5.341 0.844 -11.968 1.00 0.00 H
|
| 144 |
+
ATOM 134 1HG PRO A 10 4.003 -1.446 -10.519 1.00 0.00 H
|
| 145 |
+
ATOM 135 2HG PRO A 10 5.718 -1.203 -10.866 1.00 0.00 H
|
| 146 |
+
ATOM 136 1HD PRO A 10 4.545 -0.766 -8.413 1.00 0.00 H
|
| 147 |
+
ATOM 137 2HD PRO A 10 6.070 0.031 -8.971 1.00 0.00 H
|
| 148 |
+
TER
|
| 149 |
+
score 33.945
|
| 150 |
+
silent_score 33.945
|
| 151 |
+
time 0
|
| 152 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_102_144_0001.pdb
ADDED
|
@@ -0,0 +1,161 @@
|
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|
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|
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|
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|
|
|
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N ASP A 1 C ASP A 10 1.26
|
| 11 |
+
ATOM 1 N ASP A 1 7.347 -6.579 -2.207 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ASP A 1 6.264 -7.187 -2.973 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ASP A 1 5.362 -6.120 -3.590 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ASP A 1 4.932 -5.188 -2.910 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ASP A 1 5.440 -8.124 -2.087 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG ASP A 1 4.695 -9.185 -2.878 1.00 0.00 C
|
| 17 |
+
ATOM 7 OD1 ASP A 1 3.848 -8.831 -3.727 1.00 0.00 O
|
| 18 |
+
ATOM 8 OD2 ASP A 1 4.955 -10.386 -2.648 1.00 0.00 O
|
| 19 |
+
ATOM 9 H ASP A 1 7.192 -6.343 -1.237 1.00 0.00 H
|
| 20 |
+
ATOM 10 HA ASP A 1 6.699 -7.770 -3.785 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HB ASP A 1 6.097 -8.620 -1.372 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HB ASP A 1 4.715 -7.542 -1.517 1.00 0.00 H
|
| 23 |
+
ATOM 13 N PRO A 2 5.041 -6.163 -4.781 1.00 0.00 N
|
| 24 |
+
ATOM 14 CA PRO A 2 4.240 -5.113 -5.415 1.00 0.00 C
|
| 25 |
+
ATOM 15 C PRO A 2 2.754 -5.221 -5.081 1.00 0.00 C
|
| 26 |
+
ATOM 16 O PRO A 2 2.065 -4.203 -4.976 1.00 0.00 O
|
| 27 |
+
ATOM 17 CB PRO A 2 4.482 -5.339 -6.909 1.00 0.00 C
|
| 28 |
+
ATOM 18 CG PRO A 2 5.504 -6.428 -6.971 1.00 0.00 C
|
| 29 |
+
ATOM 19 CD PRO A 2 5.750 -6.930 -5.577 1.00 0.00 C
|
| 30 |
+
ATOM 20 HA PRO A 2 4.620 -4.129 -5.101 1.00 0.00 H
|
| 31 |
+
ATOM 21 1HB PRO A 2 3.540 -5.617 -7.405 1.00 0.00 H
|
| 32 |
+
ATOM 22 2HB PRO A 2 4.830 -4.407 -7.379 1.00 0.00 H
|
| 33 |
+
ATOM 23 1HG PRO A 2 5.151 -7.244 -7.619 1.00 0.00 H
|
| 34 |
+
ATOM 24 2HG PRO A 2 6.436 -6.049 -7.416 1.00 0.00 H
|
| 35 |
+
ATOM 25 1HD PRO A 2 5.413 -7.974 -5.498 1.00 0.00 H
|
| 36 |
+
ATOM 26 2HD PRO A 2 6.821 -6.849 -5.341 1.00 0.00 H
|
| 37 |
+
ATOM 27 N GLU A 3 2.449 -6.249 -4.867 1.00 0.00 N
|
| 38 |
+
ATOM 28 CA GLU A 3 1.034 -6.481 -4.594 1.00 0.00 C
|
| 39 |
+
ATOM 29 C GLU A 3 0.660 -6.020 -3.188 1.00 0.00 C
|
| 40 |
+
ATOM 30 O GLU A 3 -0.469 -5.584 -2.952 1.00 0.00 O
|
| 41 |
+
ATOM 31 CB GLU A 3 0.688 -7.962 -4.771 1.00 0.00 C
|
| 42 |
+
ATOM 32 CG GLU A 3 -0.787 -8.220 -5.045 1.00 0.00 C
|
| 43 |
+
ATOM 33 CD GLU A 3 -1.101 -9.685 -5.303 1.00 0.00 C
|
| 44 |
+
ATOM 34 OE1 GLU A 3 -1.722 -10.336 -4.432 1.00 0.00 O
|
| 45 |
+
ATOM 35 OE2 GLU A 3 -0.723 -10.187 -6.385 1.00 0.00 O
|
| 46 |
+
ATOM 36 H GLU A 3 3.088 -7.031 -4.850 1.00 0.00 H
|
| 47 |
+
ATOM 37 HA GLU A 3 0.445 -5.899 -5.303 1.00 0.00 H
|
| 48 |
+
ATOM 38 1HB GLU A 3 1.265 -8.374 -5.599 1.00 0.00 H
|
| 49 |
+
ATOM 39 2HB GLU A 3 0.968 -8.511 -3.872 1.00 0.00 H
|
| 50 |
+
ATOM 40 1HG GLU A 3 -1.369 -7.884 -4.187 1.00 0.00 H
|
| 51 |
+
ATOM 41 2HG GLU A 3 -1.093 -7.633 -5.910 1.00 0.00 H
|
| 52 |
+
ATOM 42 N ASN A 4 1.486 -5.945 -2.298 1.00 0.00 N
|
| 53 |
+
ATOM 43 CA ASN A 4 1.245 -5.506 -0.928 1.00 0.00 C
|
| 54 |
+
ATOM 44 C ASN A 4 2.204 -4.391 -0.520 1.00 0.00 C
|
| 55 |
+
ATOM 45 O ASN A 4 2.678 -4.360 0.617 1.00 0.00 O
|
| 56 |
+
ATOM 46 CB ASN A 4 1.357 -6.684 0.042 1.00 0.00 C
|
| 57 |
+
ATOM 47 CG ASN A 4 0.211 -7.667 -0.099 1.00 0.00 C
|
| 58 |
+
ATOM 48 OD1 ASN A 4 -0.957 -7.274 -0.157 1.00 0.00 O
|
| 59 |
+
ATOM 49 ND2 ASN A 4 0.537 -8.953 -0.156 1.00 0.00 N
|
| 60 |
+
ATOM 50 H ASN A 4 2.419 -6.221 -2.569 1.00 0.00 H
|
| 61 |
+
ATOM 51 HA ASN A 4 0.234 -5.100 -0.867 1.00 0.00 H
|
| 62 |
+
ATOM 52 1HB ASN A 4 2.296 -7.211 -0.132 1.00 0.00 H
|
| 63 |
+
ATOM 53 2HB ASN A 4 1.376 -6.311 1.066 1.00 0.00 H
|
| 64 |
+
ATOM 54 1HD2 ASN A 4 -0.178 -9.647 -0.249 1.00 0.00 H
|
| 65 |
+
ATOM 55 2HD2 ASN A 4 1.497 -9.228 -0.106 1.00 0.00 H
|
| 66 |
+
ATOM 56 N ARG A 5 2.341 -3.650 -1.244 1.00 0.00 N
|
| 67 |
+
ATOM 57 CA ARG A 5 3.387 -2.635 -1.163 1.00 0.00 C
|
| 68 |
+
ATOM 58 C ARG A 5 3.247 -1.805 0.109 1.00 0.00 C
|
| 69 |
+
ATOM 59 O ARG A 5 4.238 -1.293 0.634 1.00 0.00 O
|
| 70 |
+
ATOM 60 CB ARG A 5 3.346 -1.722 -2.391 1.00 0.00 C
|
| 71 |
+
ATOM 61 CG ARG A 5 3.519 -2.457 -3.711 1.00 0.00 C
|
| 72 |
+
ATOM 62 CD ARG A 5 3.667 -1.492 -4.878 1.00 0.00 C
|
| 73 |
+
ATOM 63 NE ARG A 5 3.783 -2.199 -6.151 1.00 0.00 N
|
| 74 |
+
ATOM 64 CZ ARG A 5 3.786 -1.613 -7.345 1.00 0.00 C
|
| 75 |
+
ATOM 65 NH1 ARG A 5 3.680 -0.294 -7.455 1.00 0.00 N
|
| 76 |
+
ATOM 66 NH2 ARG A 5 3.897 -2.353 -8.439 1.00 0.00 N
|
| 77 |
+
ATOM 67 H ARG A 5 1.712 -3.646 -2.034 1.00 0.00 H
|
| 78 |
+
ATOM 68 HA ARG A 5 4.355 -3.137 -1.135 1.00 0.00 H
|
| 79 |
+
ATOM 69 1HB ARG A 5 2.394 -1.194 -2.419 1.00 0.00 H
|
| 80 |
+
ATOM 70 2HB ARG A 5 4.134 -0.973 -2.314 1.00 0.00 H
|
| 81 |
+
ATOM 71 1HG ARG A 5 4.413 -3.080 -3.666 1.00 0.00 H
|
| 82 |
+
ATOM 72 2HG ARG A 5 2.647 -3.086 -3.895 1.00 0.00 H
|
| 83 |
+
ATOM 73 1HD ARG A 5 2.794 -0.842 -4.925 1.00 0.00 H
|
| 84 |
+
ATOM 74 2HD ARG A 5 4.562 -0.887 -4.739 1.00 0.00 H
|
| 85 |
+
ATOM 75 HE ARG A 5 3.867 -3.206 -6.123 1.00 0.00 H
|
| 86 |
+
ATOM 76 1HH1 ARG A 5 3.596 0.277 -6.626 1.00 0.00 H
|
| 87 |
+
ATOM 77 2HH1 ARG A 5 3.684 0.138 -8.367 1.00 0.00 H
|
| 88 |
+
ATOM 78 1HH2 ARG A 5 3.979 -3.358 -8.363 1.00 0.00 H
|
| 89 |
+
ATOM 79 2HH2 ARG A 5 3.900 -1.913 -9.347 1.00 0.00 H
|
| 90 |
+
ATOM 80 N ALA A 6 2.276 -1.714 0.488 1.00 0.00 N
|
| 91 |
+
ATOM 81 CA ALA A 6 2.081 -0.848 1.648 1.00 0.00 C
|
| 92 |
+
ATOM 82 C ALA A 6 2.739 -1.440 2.891 1.00 0.00 C
|
| 93 |
+
ATOM 83 O ALA A 6 3.269 -0.707 3.729 1.00 0.00 O
|
| 94 |
+
ATOM 84 CB ALA A 6 0.592 -0.620 1.897 1.00 0.00 C
|
| 95 |
+
ATOM 85 H ALA A 6 1.480 -2.192 0.092 1.00 0.00 H
|
| 96 |
+
ATOM 86 HA ALA A 6 2.555 0.111 1.438 1.00 0.00 H
|
| 97 |
+
ATOM 87 1HB ALA A 6 0.463 0.027 2.765 1.00 0.00 H
|
| 98 |
+
ATOM 88 2HB ALA A 6 0.145 -0.148 1.022 1.00 0.00 H
|
| 99 |
+
ATOM 89 3HB ALA A 6 0.104 -1.576 2.082 1.00 0.00 H
|
| 100 |
+
ATOM 90 N GLN A 7 2.946 -2.667 2.890 1.00 0.00 N
|
| 101 |
+
ATOM 91 CA GLN A 7 3.471 -3.235 4.128 1.00 0.00 C
|
| 102 |
+
ATOM 92 C GLN A 7 4.826 -3.898 3.898 1.00 0.00 C
|
| 103 |
+
ATOM 93 O GLN A 7 5.629 -4.018 4.824 1.00 0.00 O
|
| 104 |
+
ATOM 94 CB GLN A 7 2.484 -4.245 4.716 1.00 0.00 C
|
| 105 |
+
ATOM 95 CG GLN A 7 1.129 -3.647 5.067 1.00 0.00 C
|
| 106 |
+
ATOM 96 CD GLN A 7 1.217 -2.588 6.149 1.00 0.00 C
|
| 107 |
+
ATOM 97 OE1 GLN A 7 1.738 -2.838 7.241 1.00 0.00 O
|
| 108 |
+
ATOM 98 NE2 GLN A 7 0.707 -1.396 5.856 1.00 0.00 N
|
| 109 |
+
ATOM 99 H GLN A 7 2.776 -3.276 2.103 1.00 0.00 H
|
| 110 |
+
ATOM 100 HA GLN A 7 3.612 -2.428 4.846 1.00 0.00 H
|
| 111 |
+
ATOM 101 1HB GLN A 7 2.324 -5.055 4.004 1.00 0.00 H
|
| 112 |
+
ATOM 102 2HB GLN A 7 2.907 -4.683 5.620 1.00 0.00 H
|
| 113 |
+
ATOM 103 1HG GLN A 7 0.705 -3.186 4.175 1.00 0.00 H
|
| 114 |
+
ATOM 104 2HG GLN A 7 0.474 -4.442 5.424 1.00 0.00 H
|
| 115 |
+
ATOM 105 1HE2 GLN A 7 0.737 -0.658 6.532 1.00 0.00 H
|
| 116 |
+
ATOM 106 2HE2 GLN A 7 0.293 -1.235 4.960 1.00 0.00 H
|
| 117 |
+
ATOM 107 N ASN A 8 4.891 -4.341 2.757 1.00 0.00 N
|
| 118 |
+
ATOM 108 CA ASN A 8 6.164 -4.940 2.373 1.00 0.00 C
|
| 119 |
+
ATOM 109 C ASN A 8 6.747 -4.272 1.131 1.00 0.00 C
|
| 120 |
+
ATOM 110 O ASN A 8 6.203 -4.408 0.034 1.00 0.00 O
|
| 121 |
+
ATOM 111 CB ASN A 8 6.001 -6.444 2.139 1.00 0.00 C
|
| 122 |
+
ATOM 112 CG ASN A 8 5.895 -7.228 3.432 1.00 0.00 C
|
| 123 |
+
ATOM 113 OD1 ASN A 8 6.738 -7.096 4.323 1.00 0.00 O
|
| 124 |
+
ATOM 114 ND2 ASN A 8 4.857 -8.049 3.544 1.00 0.00 N
|
| 125 |
+
ATOM 115 H ASN A 8 4.137 -4.316 2.086 1.00 0.00 H
|
| 126 |
+
ATOM 116 HA ASN A 8 6.877 -4.789 3.185 1.00 0.00 H
|
| 127 |
+
ATOM 117 1HB ASN A 8 5.105 -6.625 1.544 1.00 0.00 H
|
| 128 |
+
ATOM 118 2HB ASN A 8 6.852 -6.818 1.570 1.00 0.00 H
|
| 129 |
+
ATOM 119 1HD2 ASN A 8 4.736 -8.592 4.376 1.00 0.00 H
|
| 130 |
+
ATOM 120 2HD2 ASN A 8 4.197 -8.124 2.797 1.00 0.00 H
|
| 131 |
+
ATOM 121 N PRO A 9 7.640 -3.601 1.198 1.00 0.00 N
|
| 132 |
+
ATOM 122 CA PRO A 9 8.123 -2.731 0.123 1.00 0.00 C
|
| 133 |
+
ATOM 123 C PRO A 9 8.729 -3.513 -1.041 1.00 0.00 C
|
| 134 |
+
ATOM 124 O PRO A 9 8.763 -3.017 -2.170 1.00 0.00 O
|
| 135 |
+
ATOM 125 CB PRO A 9 9.185 -1.872 0.815 1.00 0.00 C
|
| 136 |
+
ATOM 126 CG PRO A 9 9.481 -2.587 2.093 1.00 0.00 C
|
| 137 |
+
ATOM 127 CD PRO A 9 8.297 -3.440 2.448 1.00 0.00 C
|
| 138 |
+
ATOM 128 HA PRO A 9 7.292 -2.109 -0.240 1.00 0.00 H
|
| 139 |
+
ATOM 129 1HB PRO A 9 10.071 -1.777 0.170 1.00 0.00 H
|
| 140 |
+
ATOM 130 2HB PRO A 9 8.798 -0.856 0.980 1.00 0.00 H
|
| 141 |
+
ATOM 131 1HG PRO A 9 10.384 -3.206 1.982 1.00 0.00 H
|
| 142 |
+
ATOM 132 2HG PRO A 9 9.689 -1.863 2.894 1.00 0.00 H
|
| 143 |
+
ATOM 133 1HD PRO A 9 8.645 -4.401 2.854 1.00 0.00 H
|
| 144 |
+
ATOM 134 2HD PRO A 9 7.671 -2.912 3.183 1.00 0.00 H
|
| 145 |
+
ATOM 135 N ASP A 10 8.733 -4.782 -0.828 1.00 0.00 N
|
| 146 |
+
ATOM 136 CA ASP A 10 9.446 -5.573 -1.827 1.00 0.00 C
|
| 147 |
+
ATOM 137 C ASP A 10 8.471 -6.339 -2.719 1.00 0.00 C
|
| 148 |
+
ATOM 138 O ASP A 10 8.794 -6.683 -3.856 1.00 0.00 O
|
| 149 |
+
ATOM 139 CB ASP A 10 10.414 -6.545 -1.150 1.00 0.00 C
|
| 150 |
+
ATOM 140 CG ASP A 10 11.497 -5.843 -0.350 1.00 0.00 C
|
| 151 |
+
ATOM 141 OD1 ASP A 10 12.246 -5.023 -0.925 1.00 0.00 O
|
| 152 |
+
ATOM 142 OD2 ASP A 10 11.605 -6.113 0.866 1.00 0.00 O
|
| 153 |
+
ATOM 143 H ASP A 10 8.295 -5.253 -0.049 1.00 0.00 H
|
| 154 |
+
ATOM 144 HA ASP A 10 10.019 -4.895 -2.460 1.00 0.00 H
|
| 155 |
+
ATOM 145 1HB ASP A 10 9.860 -7.204 -0.481 1.00 0.00 H
|
| 156 |
+
ATOM 146 2HB ASP A 10 10.890 -7.170 -1.906 1.00 0.00 H
|
| 157 |
+
TER
|
| 158 |
+
score 84.227
|
| 159 |
+
silent_score 84.227
|
| 160 |
+
time 0
|
| 161 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_102_175_0001.pdb
ADDED
|
@@ -0,0 +1,157 @@
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
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|
|
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|
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|
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|
|
|
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|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N VAL A 1 C ASN A 10 1.07
|
| 11 |
+
ATOM 1 N VAL A 1 5.752 -0.067 1.842 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA VAL A 1 6.632 -1.051 1.222 1.00 0.00 C
|
| 13 |
+
ATOM 3 C VAL A 1 7.309 -1.893 2.301 1.00 0.00 C
|
| 14 |
+
ATOM 4 O VAL A 1 7.619 -1.398 3.385 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB VAL A 1 7.696 -0.377 0.327 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG1 VAL A 1 7.765 -1.059 -1.038 1.00 0.00 C
|
| 17 |
+
ATOM 7 CG2 VAL A 1 7.394 1.112 0.169 1.00 0.00 C
|
| 18 |
+
ATOM 8 H VAL A 1 6.147 0.622 2.466 1.00 0.00 H
|
| 19 |
+
ATOM 9 HA VAL A 1 6.029 -1.709 0.595 1.00 0.00 H
|
| 20 |
+
ATOM 10 HB VAL A 1 8.676 -0.498 0.789 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HG1 VAL A 1 8.521 -0.569 -1.652 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HG1 VAL A 1 8.029 -2.108 -0.907 1.00 0.00 H
|
| 23 |
+
ATOM 13 3HG1 VAL A 1 6.796 -0.986 -1.530 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HG2 VAL A 1 8.153 1.572 -0.463 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HG2 VAL A 1 6.413 1.238 -0.290 1.00 0.00 H
|
| 26 |
+
ATOM 16 3HG2 VAL A 1 7.400 1.590 1.149 1.00 0.00 H
|
| 27 |
+
ATOM 17 N ASN A 2 7.415 -2.833 1.928 1.00 0.00 N
|
| 28 |
+
ATOM 18 CA ASN A 2 8.093 -3.743 2.845 1.00 0.00 C
|
| 29 |
+
ATOM 19 C ASN A 2 9.059 -2.998 3.762 1.00 0.00 C
|
| 30 |
+
ATOM 20 O ASN A 2 9.964 -2.308 3.288 1.00 0.00 O
|
| 31 |
+
ATOM 21 CB ASN A 2 8.833 -4.834 2.068 1.00 0.00 C
|
| 32 |
+
ATOM 22 CG ASN A 2 9.437 -5.889 2.975 1.00 0.00 C
|
| 33 |
+
ATOM 23 OD1 ASN A 2 9.654 -5.650 4.166 1.00 0.00 O
|
| 34 |
+
ATOM 24 ND2 ASN A 2 9.711 -7.063 2.418 1.00 0.00 N
|
| 35 |
+
ATOM 25 H ASN A 2 7.110 -3.177 1.029 1.00 0.00 H
|
| 36 |
+
ATOM 26 HA ASN A 2 7.343 -4.216 3.481 1.00 0.00 H
|
| 37 |
+
ATOM 27 1HB ASN A 2 8.144 -5.319 1.375 1.00 0.00 H
|
| 38 |
+
ATOM 28 2HB ASN A 2 9.629 -4.383 1.476 1.00 0.00 H
|
| 39 |
+
ATOM 29 1HD2 ASN A 2 10.111 -7.797 2.968 1.00 0.00 H
|
| 40 |
+
ATOM 30 2HD2 ASN A 2 9.518 -7.214 1.449 1.00 0.00 H
|
| 41 |
+
ATOM 31 N PRO A 3 9.213 -3.349 4.947 1.00 0.00 N
|
| 42 |
+
ATOM 32 CA PRO A 3 9.961 -2.598 5.958 1.00 0.00 C
|
| 43 |
+
ATOM 33 C PRO A 3 11.426 -3.022 6.044 1.00 0.00 C
|
| 44 |
+
ATOM 34 O PRO A 3 12.301 -2.188 6.288 1.00 0.00 O
|
| 45 |
+
ATOM 35 CB PRO A 3 9.222 -2.923 7.258 1.00 0.00 C
|
| 46 |
+
ATOM 36 CG PRO A 3 7.908 -3.485 6.820 1.00 0.00 C
|
| 47 |
+
ATOM 37 CD PRO A 3 8.046 -3.975 5.407 1.00 0.00 C
|
| 48 |
+
ATOM 38 HA PRO A 3 9.898 -1.524 5.731 1.00 0.00 H
|
| 49 |
+
ATOM 39 1HB PRO A 3 9.808 -3.637 7.855 1.00 0.00 H
|
| 50 |
+
ATOM 40 2HB PRO A 3 9.110 -2.012 7.865 1.00 0.00 H
|
| 51 |
+
ATOM 41 1HG PRO A 3 7.605 -4.306 7.486 1.00 0.00 H
|
| 52 |
+
ATOM 42 2HG PRO A 3 7.124 -2.716 6.888 1.00 0.00 H
|
| 53 |
+
ATOM 43 1HD PRO A 3 8.153 -5.070 5.407 1.00 0.00 H
|
| 54 |
+
ATOM 44 2HD PRO A 3 7.164 -3.671 4.825 1.00 0.00 H
|
| 55 |
+
ATOM 45 N ALA A 4 11.530 -4.107 5.837 1.00 0.00 N
|
| 56 |
+
ATOM 46 CA ALA A 4 12.887 -4.631 5.972 1.00 0.00 C
|
| 57 |
+
ATOM 47 C ALA A 4 13.812 -4.040 4.912 1.00 0.00 C
|
| 58 |
+
ATOM 48 O ALA A 4 15.016 -3.897 5.140 1.00 0.00 O
|
| 59 |
+
ATOM 49 CB ALA A 4 12.880 -6.155 5.876 1.00 0.00 C
|
| 60 |
+
ATOM 50 H ALA A 4 10.784 -4.735 5.572 1.00 0.00 H
|
| 61 |
+
ATOM 51 HA ALA A 4 13.266 -4.341 6.952 1.00 0.00 H
|
| 62 |
+
ATOM 52 1HB ALA A 4 13.898 -6.531 5.978 1.00 0.00 H
|
| 63 |
+
ATOM 53 2HB ALA A 4 12.259 -6.567 6.672 1.00 0.00 H
|
| 64 |
+
ATOM 54 3HB ALA A 4 12.478 -6.456 4.910 1.00 0.00 H
|
| 65 |
+
ATOM 55 N GLU A 5 13.291 -3.517 3.926 1.00 0.00 N
|
| 66 |
+
ATOM 56 CA GLU A 5 14.075 -3.011 2.803 1.00 0.00 C
|
| 67 |
+
ATOM 57 C GLU A 5 13.758 -1.544 2.525 1.00 0.00 C
|
| 68 |
+
ATOM 58 O GLU A 5 14.381 -0.923 1.662 1.00 0.00 O
|
| 69 |
+
ATOM 59 CB GLU A 5 13.821 -3.851 1.549 1.00 0.00 C
|
| 70 |
+
ATOM 60 CG GLU A 5 14.104 -5.335 1.734 1.00 0.00 C
|
| 71 |
+
ATOM 61 CD GLU A 5 13.659 -6.183 0.553 1.00 0.00 C
|
| 72 |
+
ATOM 62 OE1 GLU A 5 14.491 -6.938 0.001 1.00 0.00 O
|
| 73 |
+
ATOM 63 OE2 GLU A 5 12.470 -6.091 0.177 1.00 0.00 O
|
| 74 |
+
ATOM 64 H GLU A 5 12.284 -3.438 3.899 1.00 0.00 H
|
| 75 |
+
ATOM 65 HA GLU A 5 15.132 -3.080 3.060 1.00 0.00 H
|
| 76 |
+
ATOM 66 1HB GLU A 5 12.781 -3.739 1.241 1.00 0.00 H
|
| 77 |
+
ATOM 67 2HB GLU A 5 14.445 -3.485 0.734 1.00 0.00 H
|
| 78 |
+
ATOM 68 1HG GLU A 5 15.175 -5.475 1.879 1.00 0.00 H
|
| 79 |
+
ATOM 69 2HG GLU A 5 13.595 -5.682 2.632 1.00 0.00 H
|
| 80 |
+
ATOM 70 N SER A 6 12.757 -1.259 3.394 1.00 0.00 N
|
| 81 |
+
ATOM 71 CA SER A 6 12.303 0.060 2.966 1.00 0.00 C
|
| 82 |
+
ATOM 72 C SER A 6 11.884 0.914 4.158 1.00 0.00 C
|
| 83 |
+
ATOM 73 O SER A 6 11.458 0.386 5.187 1.00 0.00 O
|
| 84 |
+
ATOM 74 CB SER A 6 11.136 -0.067 1.985 1.00 0.00 C
|
| 85 |
+
ATOM 75 OG SER A 6 10.576 1.204 1.702 1.00 0.00 O
|
| 86 |
+
ATOM 76 H SER A 6 12.306 -1.703 4.181 1.00 0.00 H
|
| 87 |
+
ATOM 77 HA SER A 6 13.129 0.564 2.462 1.00 0.00 H
|
| 88 |
+
ATOM 78 1HB SER A 6 11.485 -0.529 1.062 1.00 0.00 H
|
| 89 |
+
ATOM 79 2HB SER A 6 10.374 -0.719 2.409 1.00 0.00 H
|
| 90 |
+
ATOM 80 HG SER A 6 11.086 1.838 2.212 1.00 0.00 H
|
| 91 |
+
ATOM 81 N LYS A 7 12.107 2.288 3.940 1.00 0.00 N
|
| 92 |
+
ATOM 82 CA LYS A 7 11.669 3.216 4.978 1.00 0.00 C
|
| 93 |
+
ATOM 83 C LYS A 7 10.339 3.866 4.610 1.00 0.00 C
|
| 94 |
+
ATOM 84 O LYS A 7 9.806 4.677 5.370 1.00 0.00 O
|
| 95 |
+
ATOM 85 CB LYS A 7 12.729 4.292 5.218 1.00 0.00 C
|
| 96 |
+
ATOM 86 CG LYS A 7 14.050 3.753 5.747 1.00 0.00 C
|
| 97 |
+
ATOM 87 CD LYS A 7 14.768 4.781 6.612 1.00 0.00 C
|
| 98 |
+
ATOM 88 CE LYS A 7 16.075 4.232 7.167 1.00 0.00 C
|
| 99 |
+
ATOM 89 NZ LYS A 7 16.826 5.265 7.941 1.00 0.00 N
|
| 100 |
+
ATOM 90 H LYS A 7 12.550 2.653 3.109 1.00 0.00 H
|
| 101 |
+
ATOM 91 HA LYS A 7 11.525 2.657 5.903 1.00 0.00 H
|
| 102 |
+
ATOM 92 1HB LYS A 7 12.929 4.821 4.286 1.00 0.00 H
|
| 103 |
+
ATOM 93 2HB LYS A 7 12.351 5.022 5.934 1.00 0.00 H
|
| 104 |
+
ATOM 94 1HG LYS A 7 13.866 2.858 6.343 1.00 0.00 H
|
| 105 |
+
ATOM 95 2HG LYS A 7 14.694 3.485 4.910 1.00 0.00 H
|
| 106 |
+
ATOM 96 1HD LYS A 7 14.983 5.670 6.018 1.00 0.00 H
|
| 107 |
+
ATOM 97 2HD LYS A 7 14.126 5.068 7.445 1.00 0.00 H
|
| 108 |
+
ATOM 98 1HE LYS A 7 15.866 3.385 7.819 1.00 0.00 H
|
| 109 |
+
ATOM 99 2HE LYS A 7 16.701 3.883 6.346 1.00 0.00 H
|
| 110 |
+
ATOM 100 1HZ LYS A 7 17.685 4.865 8.292 1.00 0.00 H
|
| 111 |
+
ATOM 101 2HZ LYS A 7 17.041 6.048 7.339 1.00 0.00 H
|
| 112 |
+
ATOM 102 3HZ LYS A 7 16.262 5.582 8.716 1.00 0.00 H
|
| 113 |
+
ATOM 103 N ASP A 8 9.923 3.187 3.561 1.00 0.00 N
|
| 114 |
+
ATOM 104 CA ASP A 8 8.595 3.680 3.210 1.00 0.00 C
|
| 115 |
+
ATOM 105 C ASP A 8 7.507 2.897 3.941 1.00 0.00 C
|
| 116 |
+
ATOM 106 O ASP A 8 7.610 1.679 4.097 1.00 0.00 O
|
| 117 |
+
ATOM 107 CB ASP A 8 8.375 3.599 1.698 1.00 0.00 C
|
| 118 |
+
ATOM 108 CG ASP A 8 8.595 4.927 0.995 1.00 0.00 C
|
| 119 |
+
ATOM 109 OD1 ASP A 8 7.932 5.924 1.352 1.00 0.00 O
|
| 120 |
+
ATOM 110 OD2 ASP A 8 9.438 4.976 0.072 1.00 0.00 O
|
| 121 |
+
ATOM 111 H ASP A 8 10.335 2.448 3.010 1.00 0.00 H
|
| 122 |
+
ATOM 112 HA ASP A 8 8.521 4.724 3.517 1.00 0.00 H
|
| 123 |
+
ATOM 113 1HB ASP A 8 9.055 2.862 1.270 1.00 0.00 H
|
| 124 |
+
ATOM 114 2HB ASP A 8 7.358 3.262 1.496 1.00 0.00 H
|
| 125 |
+
ATOM 115 N PRO A 9 6.513 3.578 4.242 1.00 0.00 N
|
| 126 |
+
ATOM 116 CA PRO A 9 5.503 2.893 5.053 1.00 0.00 C
|
| 127 |
+
ATOM 117 C PRO A 9 4.702 1.867 4.255 1.00 0.00 C
|
| 128 |
+
ATOM 118 O PRO A 9 4.098 0.961 4.836 1.00 0.00 O
|
| 129 |
+
ATOM 119 CB PRO A 9 4.603 4.034 5.533 1.00 0.00 C
|
| 130 |
+
ATOM 120 CG PRO A 9 4.963 5.196 4.665 1.00 0.00 C
|
| 131 |
+
ATOM 121 CD PRO A 9 6.315 4.940 4.063 1.00 0.00 C
|
| 132 |
+
ATOM 122 HA PRO A 9 5.996 2.399 5.903 1.00 0.00 H
|
| 133 |
+
ATOM 123 1HB PRO A 9 3.546 3.746 5.435 1.00 0.00 H
|
| 134 |
+
ATOM 124 2HB PRO A 9 4.784 4.233 6.600 1.00 0.00 H
|
| 135 |
+
ATOM 125 1HG PRO A 9 4.208 5.330 3.877 1.00 0.00 H
|
| 136 |
+
ATOM 126 2HG PRO A 9 4.972 6.123 5.256 1.00 0.00 H
|
| 137 |
+
ATOM 127 1HD PRO A 9 6.297 5.203 2.995 1.00 0.00 H
|
| 138 |
+
ATOM 128 2HD PRO A 9 7.073 5.533 4.596 1.00 0.00 H
|
| 139 |
+
ATOM 129 N ASN A 10 4.767 1.940 3.196 1.00 0.00 N
|
| 140 |
+
ATOM 130 CA ASN A 10 3.899 1.066 2.415 1.00 0.00 C
|
| 141 |
+
ATOM 131 C ASN A 10 4.697 -0.012 1.687 1.00 0.00 C
|
| 142 |
+
ATOM 132 O ASN A 10 4.138 -0.808 0.932 1.00 0.00 O
|
| 143 |
+
ATOM 133 CB ASN A 10 3.075 1.882 1.416 1.00 0.00 C
|
| 144 |
+
ATOM 134 CG ASN A 10 2.059 2.780 2.093 1.00 0.00 C
|
| 145 |
+
ATOM 135 OD1 ASN A 10 1.269 2.328 2.926 1.00 0.00 O
|
| 146 |
+
ATOM 136 ND2 ASN A 10 2.073 4.061 1.742 1.00 0.00 N
|
| 147 |
+
ATOM 137 H ASN A 10 5.389 2.573 2.714 1.00 0.00 H
|
| 148 |
+
ATOM 138 HA ASN A 10 3.216 0.557 3.097 1.00 0.00 H
|
| 149 |
+
ATOM 139 1HB ASN A 10 3.742 2.499 0.812 1.00 0.00 H
|
| 150 |
+
ATOM 140 2HB ASN A 10 2.551 1.207 0.739 1.00 0.00 H
|
| 151 |
+
ATOM 141 1HD2 ASN A 10 1.425 4.700 2.156 1.00 0.00 H
|
| 152 |
+
ATOM 142 2HD2 ASN A 10 2.731 4.386 1.064 1.00 0.00 H
|
| 153 |
+
TER
|
| 154 |
+
score 101.046
|
| 155 |
+
silent_score 101.046
|
| 156 |
+
time 0
|
| 157 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_102_81_0001.pdb
ADDED
|
@@ -0,0 +1,161 @@
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|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N GLU A 1 C ASP A 10 1.01
|
| 11 |
+
ATOM 1 N GLU A 1 13.958 1.195 11.329 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLU A 1 12.622 0.633 11.506 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLU A 1 11.939 1.211 12.742 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLU A 1 10.716 1.150 12.873 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB GLU A 1 12.690 -0.893 11.608 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG GLU A 1 13.437 -1.553 10.458 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD GLU A 1 13.342 -3.071 10.474 1.00 0.00 C
|
| 18 |
+
ATOM 8 OE1 GLU A 1 12.513 -3.635 9.725 1.00 0.00 O
|
| 19 |
+
ATOM 9 OE2 GLU A 1 14.103 -3.701 11.243 1.00 0.00 O
|
| 20 |
+
ATOM 10 H GLU A 1 14.755 0.575 11.321 1.00 0.00 H
|
| 21 |
+
ATOM 11 HA GLU A 1 12.018 0.897 10.638 1.00 0.00 H
|
| 22 |
+
ATOM 12 1HB GLU A 1 13.182 -1.174 12.539 1.00 0.00 H
|
| 23 |
+
ATOM 13 2HB GLU A 1 11.680 -1.301 11.636 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HG GLU A 1 13.029 -1.188 9.516 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HG GLU A 1 14.485 -1.262 10.505 1.00 0.00 H
|
| 26 |
+
ATOM 16 N ASN A 2 12.727 1.682 13.478 1.00 0.00 N
|
| 27 |
+
ATOM 17 CA ASN A 2 12.265 2.265 14.733 1.00 0.00 C
|
| 28 |
+
ATOM 18 C ASN A 2 11.981 3.757 14.587 1.00 0.00 C
|
| 29 |
+
ATOM 19 O ASN A 2 11.605 4.420 15.555 1.00 0.00 O
|
| 30 |
+
ATOM 20 CB ASN A 2 13.288 2.026 15.845 1.00 0.00 C
|
| 31 |
+
ATOM 21 CG ASN A 2 13.207 0.626 16.422 1.00 0.00 C
|
| 32 |
+
ATOM 22 OD1 ASN A 2 12.536 -0.249 15.869 1.00 0.00 O
|
| 33 |
+
ATOM 23 ND2 ASN A 2 13.890 0.405 17.539 1.00 0.00 N
|
| 34 |
+
ATOM 24 H ASN A 2 13.714 1.693 13.264 1.00 0.00 H
|
| 35 |
+
ATOM 25 HA ASN A 2 11.327 1.784 15.014 1.00 0.00 H
|
| 36 |
+
ATOM 26 1HB ASN A 2 14.294 2.188 15.455 1.00 0.00 H
|
| 37 |
+
ATOM 27 2HB ASN A 2 13.128 2.746 16.647 1.00 0.00 H
|
| 38 |
+
ATOM 28 1HD2 ASN A 2 13.873 -0.500 17.965 1.00 0.00 H
|
| 39 |
+
ATOM 29 2HD2 ASN A 2 14.421 1.143 17.955 1.00 0.00 H
|
| 40 |
+
ATOM 30 N GLY A 3 12.530 4.146 13.376 1.00 0.00 N
|
| 41 |
+
ATOM 31 CA GLY A 3 12.219 5.533 13.068 1.00 0.00 C
|
| 42 |
+
ATOM 32 C GLY A 3 13.366 6.482 13.358 1.00 0.00 C
|
| 43 |
+
ATOM 33 O GLY A 3 13.152 7.678 13.563 1.00 0.00 O
|
| 44 |
+
ATOM 34 H GLY A 3 13.086 3.610 12.725 1.00 0.00 H
|
| 45 |
+
ATOM 35 1HA GLY A 3 11.952 5.621 12.015 1.00 0.00 H
|
| 46 |
+
ATOM 36 2HA GLY A 3 11.351 5.848 13.647 1.00 0.00 H
|
| 47 |
+
ATOM 37 N ARG A 4 14.503 5.914 13.624 1.00 0.00 N
|
| 48 |
+
ATOM 38 CA ARG A 4 15.660 6.759 13.900 1.00 0.00 C
|
| 49 |
+
ATOM 39 C ARG A 4 16.419 7.084 12.618 1.00 0.00 C
|
| 50 |
+
ATOM 40 O ARG A 4 16.436 6.283 11.680 1.00 0.00 O
|
| 51 |
+
ATOM 41 CB ARG A 4 16.594 6.081 14.904 1.00 0.00 C
|
| 52 |
+
ATOM 42 CG ARG A 4 16.003 5.942 16.298 1.00 0.00 C
|
| 53 |
+
ATOM 43 CD ARG A 4 17.027 5.417 17.295 1.00 0.00 C
|
| 54 |
+
ATOM 44 NE ARG A 4 17.544 4.110 16.900 1.00 0.00 N
|
| 55 |
+
ATOM 45 CZ ARG A 4 18.627 3.536 17.415 1.00 0.00 C
|
| 56 |
+
ATOM 46 NH1 ARG A 4 19.332 4.145 18.362 1.00 0.00 N
|
| 57 |
+
ATOM 47 NH2 ARG A 4 19.008 2.343 16.982 1.00 0.00 N
|
| 58 |
+
ATOM 48 H ARG A 4 14.611 4.910 13.646 1.00 0.00 H
|
| 59 |
+
ATOM 49 HA ARG A 4 15.308 7.697 14.331 1.00 0.00 H
|
| 60 |
+
ATOM 50 1HB ARG A 4 16.853 5.086 14.545 1.00 0.00 H
|
| 61 |
+
ATOM 51 2HB ARG A 4 17.519 6.652 14.983 1.00 0.00 H
|
| 62 |
+
ATOM 52 1HG ARG A 4 15.655 6.915 16.645 1.00 0.00 H
|
| 63 |
+
ATOM 53 2HG ARG A 4 15.164 5.246 16.270 1.00 0.00 H
|
| 64 |
+
ATOM 54 1HD ARG A 4 17.864 6.112 17.357 1.00 0.00 H
|
| 65 |
+
ATOM 55 2HD ARG A 4 16.563 5.320 18.276 1.00 0.00 H
|
| 66 |
+
ATOM 56 HE ARG A 4 17.043 3.603 16.182 1.00 0.00 H
|
| 67 |
+
ATOM 57 1HH1 ARG A 4 19.047 5.054 18.698 1.00 0.00 H
|
| 68 |
+
ATOM 58 2HH1 ARG A 4 20.153 3.699 18.746 1.00 0.00 H
|
| 69 |
+
ATOM 59 1HH2 ARG A 4 18.476 1.873 16.263 1.00 0.00 H
|
| 70 |
+
ATOM 60 2HH2 ARG A 4 19.829 1.904 17.370 1.00 0.00 H
|
| 71 |
+
ATOM 61 N CYS A 5 16.811 8.553 12.653 1.00 0.00 N
|
| 72 |
+
ATOM 62 CA CYS A 5 17.473 9.062 11.458 1.00 0.00 C
|
| 73 |
+
ATOM 63 C CYS A 5 18.970 8.779 11.501 1.00 0.00 C
|
| 74 |
+
ATOM 64 O CYS A 5 19.674 9.272 12.384 1.00 0.00 O
|
| 75 |
+
ATOM 65 CB CYS A 5 17.234 10.565 11.311 1.00 0.00 C
|
| 76 |
+
ATOM 66 SG CYS A 5 16.673 11.055 9.666 1.00 0.00 S
|
| 77 |
+
ATOM 67 H CYS A 5 16.646 9.179 13.429 1.00 0.00 H
|
| 78 |
+
ATOM 68 HA CYS A 5 17.053 8.556 10.588 1.00 0.00 H
|
| 79 |
+
ATOM 69 1HB CYS A 5 16.486 10.887 12.036 1.00 0.00 H
|
| 80 |
+
ATOM 70 2HB CYS A 5 18.156 11.103 11.531 1.00 0.00 H
|
| 81 |
+
ATOM 71 HG CYS A 5 16.585 12.355 9.931 1.00 0.00 H
|
| 82 |
+
ATOM 72 N VAL A 6 19.419 7.728 10.755 1.00 0.00 N
|
| 83 |
+
ATOM 73 CA VAL A 6 20.812 7.400 10.469 1.00 0.00 C
|
| 84 |
+
ATOM 74 C VAL A 6 21.015 7.278 8.960 1.00 0.00 C
|
| 85 |
+
ATOM 75 O VAL A 6 20.052 7.334 8.192 1.00 0.00 O
|
| 86 |
+
ATOM 76 CB VAL A 6 21.243 6.093 11.172 1.00 0.00 C
|
| 87 |
+
ATOM 77 CG1 VAL A 6 21.303 6.289 12.686 1.00 0.00 C
|
| 88 |
+
ATOM 78 CG2 VAL A 6 20.287 4.956 10.815 1.00 0.00 C
|
| 89 |
+
ATOM 79 H VAL A 6 18.688 7.141 10.380 1.00 0.00 H
|
| 90 |
+
ATOM 80 HA VAL A 6 21.442 8.209 10.841 1.00 0.00 H
|
| 91 |
+
ATOM 81 HB VAL A 6 22.250 5.832 10.847 1.00 0.00 H
|
| 92 |
+
ATOM 82 1HG1 VAL A 6 21.609 5.357 13.162 1.00 0.00 H
|
| 93 |
+
ATOM 83 2HG1 VAL A 6 22.025 7.071 12.923 1.00 0.00 H
|
| 94 |
+
ATOM 84 3HG1 VAL A 6 20.319 6.578 13.055 1.00 0.00 H
|
| 95 |
+
ATOM 85 1HG2 VAL A 6 20.605 4.043 11.317 1.00 0.00 H
|
| 96 |
+
ATOM 86 2HG2 VAL A 6 19.278 5.215 11.136 1.00 0.00 H
|
| 97 |
+
ATOM 87 3HG2 VAL A 6 20.296 4.798 9.736 1.00 0.00 H
|
| 98 |
+
ATOM 88 N MET A 7 21.986 7.488 8.600 1.00 0.00 N
|
| 99 |
+
ATOM 89 CA MET A 7 22.187 7.607 7.158 1.00 0.00 C
|
| 100 |
+
ATOM 90 C MET A 7 21.082 6.886 6.394 1.00 0.00 C
|
| 101 |
+
ATOM 91 O MET A 7 20.763 7.253 5.261 1.00 0.00 O
|
| 102 |
+
ATOM 92 CB MET A 7 23.552 7.046 6.757 1.00 0.00 C
|
| 103 |
+
ATOM 93 CG MET A 7 23.959 7.386 5.332 1.00 0.00 C
|
| 104 |
+
ATOM 94 SD MET A 7 24.689 9.064 5.190 1.00 0.00 S
|
| 105 |
+
ATOM 95 CE MET A 7 26.413 8.700 5.622 1.00 0.00 C
|
| 106 |
+
ATOM 96 H MET A 7 22.775 7.608 9.218 1.00 0.00 H
|
| 107 |
+
ATOM 97 HA MET A 7 22.153 8.663 6.890 1.00 0.00 H
|
| 108 |
+
ATOM 98 1HB MET A 7 24.316 7.432 7.430 1.00 0.00 H
|
| 109 |
+
ATOM 99 2HB MET A 7 23.544 5.960 6.859 1.00 0.00 H
|
| 110 |
+
ATOM 100 1HG MET A 7 24.690 6.660 4.980 1.00 0.00 H
|
| 111 |
+
ATOM 101 2HG MET A 7 23.086 7.333 4.682 1.00 0.00 H
|
| 112 |
+
ATOM 102 1HE MET A 7 26.999 9.618 5.584 1.00 0.00 H
|
| 113 |
+
ATOM 103 2HE MET A 7 26.456 8.282 6.629 1.00 0.00 H
|
| 114 |
+
ATOM 104 3HE MET A 7 26.822 7.979 4.913 1.00 0.00 H
|
| 115 |
+
ATOM 105 N SER A 8 20.312 6.089 6.871 1.00 0.00 N
|
| 116 |
+
ATOM 106 CA SER A 8 19.030 5.539 6.444 1.00 0.00 C
|
| 117 |
+
ATOM 107 C SER A 8 18.109 5.295 7.635 1.00 0.00 C
|
| 118 |
+
ATOM 108 O SER A 8 18.550 5.333 8.785 1.00 0.00 O
|
| 119 |
+
ATOM 109 CB SER A 8 19.236 4.235 5.673 1.00 0.00 C
|
| 120 |
+
ATOM 110 OG SER A 8 20.325 3.501 6.206 1.00 0.00 O
|
| 121 |
+
ATOM 111 H SER A 8 20.710 5.786 7.748 1.00 0.00 H
|
| 122 |
+
ATOM 112 HA SER A 8 18.546 6.261 5.785 1.00 0.00 H
|
| 123 |
+
ATOM 113 1HB SER A 8 18.328 3.635 5.724 1.00 0.00 H
|
| 124 |
+
ATOM 114 2HB SER A 8 19.422 4.459 4.623 1.00 0.00 H
|
| 125 |
+
ATOM 115 HG SER A 8 20.665 4.024 6.936 1.00 0.00 H
|
| 126 |
+
ATOM 116 N LEU A 9 16.911 5.365 7.436 1.00 0.00 N
|
| 127 |
+
ATOM 117 CA LEU A 9 15.889 5.173 8.459 1.00 0.00 C
|
| 128 |
+
ATOM 118 C LEU A 9 15.904 3.739 8.979 1.00 0.00 C
|
| 129 |
+
ATOM 119 O LEU A 9 16.046 2.793 8.201 1.00 0.00 O
|
| 130 |
+
ATOM 120 CB LEU A 9 14.504 5.512 7.903 1.00 0.00 C
|
| 131 |
+
ATOM 121 CG LEU A 9 14.186 6.998 7.734 1.00 0.00 C
|
| 132 |
+
ATOM 122 CD1 LEU A 9 12.935 7.179 6.881 1.00 0.00 C
|
| 133 |
+
ATOM 123 CD2 LEU A 9 14.012 7.665 9.095 1.00 0.00 C
|
| 134 |
+
ATOM 124 H LEU A 9 16.627 5.571 6.489 1.00 0.00 H
|
| 135 |
+
ATOM 125 HA LEU A 9 16.103 5.842 9.292 1.00 0.00 H
|
| 136 |
+
ATOM 126 1HB LEU A 9 14.398 5.044 6.926 1.00 0.00 H
|
| 137 |
+
ATOM 127 2HB LEU A 9 13.750 5.092 8.568 1.00 0.00 H
|
| 138 |
+
ATOM 128 HG LEU A 9 15.003 7.487 7.202 1.00 0.00 H
|
| 139 |
+
ATOM 129 1HD1 LEU A 9 12.721 8.242 6.769 1.00 0.00 H
|
| 140 |
+
ATOM 130 2HD1 LEU A 9 13.098 6.737 5.898 1.00 0.00 H
|
| 141 |
+
ATOM 131 3HD1 LEU A 9 12.091 6.688 7.365 1.00 0.00 H
|
| 142 |
+
ATOM 132 1HD2 LEU A 9 13.787 8.723 8.956 1.00 0.00 H
|
| 143 |
+
ATOM 133 2HD2 LEU A 9 13.193 7.187 9.632 1.00 0.00 H
|
| 144 |
+
ATOM 134 3HD2 LEU A 9 14.932 7.563 9.671 1.00 0.00 H
|
| 145 |
+
ATOM 135 N ASP A 10 15.854 3.804 10.282 1.00 0.00 N
|
| 146 |
+
ATOM 136 CA ASP A 10 15.739 2.492 10.911 1.00 0.00 C
|
| 147 |
+
ATOM 137 C ASP A 10 14.280 2.149 11.203 1.00 0.00 C
|
| 148 |
+
ATOM 138 O ASP A 10 13.431 3.035 11.297 1.00 0.00 O
|
| 149 |
+
ATOM 139 CB ASP A 10 16.560 2.442 12.202 1.00 0.00 C
|
| 150 |
+
ATOM 140 CG ASP A 10 15.809 2.988 13.404 1.00 0.00 C
|
| 151 |
+
ATOM 141 OD1 ASP A 10 15.888 4.207 13.669 1.00 0.00 O
|
| 152 |
+
ATOM 142 OD2 ASP A 10 15.135 2.193 14.093 1.00 0.00 O
|
| 153 |
+
ATOM 143 H ASP A 10 15.885 4.628 10.865 1.00 0.00 H
|
| 154 |
+
ATOM 144 HA ASP A 10 16.128 1.742 10.221 1.00 0.00 H
|
| 155 |
+
ATOM 145 1HB ASP A 10 16.848 1.411 12.410 1.00 0.00 H
|
| 156 |
+
ATOM 146 2HB ASP A 10 17.477 3.018 12.073 1.00 0.00 H
|
| 157 |
+
TER
|
| 158 |
+
score 154.717
|
| 159 |
+
silent_score 154.717
|
| 160 |
+
time 0
|
| 161 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_102_99_0001.pdb
ADDED
|
@@ -0,0 +1,163 @@
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|
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|
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|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N PHE A 1 C GLY A 10 1.23
|
| 11 |
+
ATOM 1 N PHE A 1 6.101 1.432 -11.489 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA PHE A 1 5.457 2.537 -12.189 1.00 0.00 C
|
| 13 |
+
ATOM 3 C PHE A 1 4.625 3.376 -11.227 1.00 0.00 C
|
| 14 |
+
ATOM 4 O PHE A 1 3.902 2.840 -10.387 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB PHE A 1 4.574 2.012 -13.326 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG PHE A 1 4.268 3.041 -14.381 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD1 PHE A 1 3.075 3.754 -14.351 1.00 0.00 C
|
| 18 |
+
ATOM 8 CD2 PHE A 1 5.173 3.296 -15.402 1.00 0.00 C
|
| 19 |
+
ATOM 9 CE1 PHE A 1 2.789 4.707 -15.326 1.00 0.00 C
|
| 20 |
+
ATOM 10 CE2 PHE A 1 4.895 4.247 -16.380 1.00 0.00 C
|
| 21 |
+
ATOM 11 CZ PHE A 1 3.702 4.951 -16.341 1.00 0.00 C
|
| 22 |
+
ATOM 12 H PHE A 1 5.530 0.770 -10.984 1.00 0.00 H
|
| 23 |
+
ATOM 13 HA PHE A 1 6.232 3.175 -12.616 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HB PHE A 1 5.065 1.167 -13.807 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HB PHE A 1 3.630 1.653 -12.917 1.00 0.00 H
|
| 26 |
+
ATOM 16 HD1 PHE A 1 2.359 3.561 -13.552 1.00 0.00 H
|
| 27 |
+
ATOM 17 HD2 PHE A 1 6.112 2.741 -15.432 1.00 0.00 H
|
| 28 |
+
ATOM 18 HE1 PHE A 1 1.850 5.258 -15.289 1.00 0.00 H
|
| 29 |
+
ATOM 19 HE2 PHE A 1 5.614 4.438 -17.177 1.00 0.00 H
|
| 30 |
+
ATOM 20 HZ PHE A 1 3.481 5.693 -17.107 1.00 0.00 H
|
| 31 |
+
ATOM 21 N ARG A 2 4.844 4.713 -11.485 1.00 0.00 N
|
| 32 |
+
ATOM 22 CA ARG A 2 4.188 5.714 -10.650 1.00 0.00 C
|
| 33 |
+
ATOM 23 C ARG A 2 2.997 6.334 -11.372 1.00 0.00 C
|
| 34 |
+
ATOM 24 O ARG A 2 3.116 6.767 -12.521 1.00 0.00 O
|
| 35 |
+
ATOM 25 CB ARG A 2 5.179 6.806 -10.241 1.00 0.00 C
|
| 36 |
+
ATOM 26 CG ARG A 2 4.598 7.840 -9.290 1.00 0.00 C
|
| 37 |
+
ATOM 27 CD ARG A 2 5.688 8.587 -8.534 1.00 0.00 C
|
| 38 |
+
ATOM 28 NE ARG A 2 6.069 7.889 -7.309 1.00 0.00 N
|
| 39 |
+
ATOM 29 CZ ARG A 2 5.516 8.094 -6.117 1.00 0.00 C
|
| 40 |
+
ATOM 30 NH1 ARG A 2 4.541 8.984 -5.966 1.00 0.00 N
|
| 41 |
+
ATOM 31 NH2 ARG A 2 5.939 7.404 -5.068 1.00 0.00 N
|
| 42 |
+
ATOM 32 H ARG A 2 5.446 5.017 -12.236 1.00 0.00 H
|
| 43 |
+
ATOM 33 HA ARG A 2 3.818 5.224 -9.749 1.00 0.00 H
|
| 44 |
+
ATOM 34 1HB ARG A 2 6.043 6.351 -9.760 1.00 0.00 H
|
| 45 |
+
ATOM 35 2HB ARG A 2 5.535 7.326 -11.131 1.00 0.00 H
|
| 46 |
+
ATOM 36 1HG ARG A 2 4.014 8.567 -9.855 1.00 0.00 H
|
| 47 |
+
ATOM 37 2HG ARG A 2 3.955 7.344 -8.562 1.00 0.00 H
|
| 48 |
+
ATOM 38 1HD ARG A 2 6.571 8.679 -9.166 1.00 0.00 H
|
| 49 |
+
ATOM 39 2HD ARG A 2 5.329 9.580 -8.266 1.00 0.00 H
|
| 50 |
+
ATOM 40 HE ARG A 2 6.807 7.200 -7.371 1.00 0.00 H
|
| 51 |
+
ATOM 41 1HH1 ARG A 2 4.212 9.513 -6.761 1.00 0.00 H
|
| 52 |
+
ATOM 42 2HH1 ARG A 2 4.128 9.131 -5.056 1.00 0.00 H
|
| 53 |
+
ATOM 43 1HH2 ARG A 2 6.680 6.724 -5.175 1.00 0.00 H
|
| 54 |
+
ATOM 44 2HH2 ARG A 2 5.522 7.557 -4.162 1.00 0.00 H
|
| 55 |
+
ATOM 45 N SER A 3 1.817 6.250 -10.719 1.00 0.00 N
|
| 56 |
+
ATOM 46 CA SER A 3 0.685 7.028 -11.214 1.00 0.00 C
|
| 57 |
+
ATOM 47 C SER A 3 0.197 8.022 -10.166 1.00 0.00 C
|
| 58 |
+
ATOM 48 O SER A 3 0.572 7.932 -8.995 1.00 0.00 O
|
| 59 |
+
ATOM 49 CB SER A 3 -0.461 6.104 -11.626 1.00 0.00 C
|
| 60 |
+
ATOM 50 OG SER A 3 -0.011 4.766 -11.746 1.00 0.00 O
|
| 61 |
+
ATOM 51 H SER A 3 1.695 5.668 -9.903 1.00 0.00 H
|
| 62 |
+
ATOM 52 HA SER A 3 1.009 7.593 -12.089 1.00 0.00 H
|
| 63 |
+
ATOM 53 1HB SER A 3 -1.257 6.159 -10.884 1.00 0.00 H
|
| 64 |
+
ATOM 54 2HB SER A 3 -0.875 6.439 -12.576 1.00 0.00 H
|
| 65 |
+
ATOM 55 HG SER A 3 0.925 4.781 -11.532 1.00 0.00 H
|
| 66 |
+
ATOM 56 N LYS A 4 -0.219 9.306 -10.570 1.00 0.00 N
|
| 67 |
+
ATOM 57 CA LYS A 4 -0.601 10.399 -9.680 1.00 0.00 C
|
| 68 |
+
ATOM 58 C LYS A 4 -1.458 9.893 -8.524 1.00 0.00 C
|
| 69 |
+
ATOM 59 O LYS A 4 -2.536 9.337 -8.740 1.00 0.00 O
|
| 70 |
+
ATOM 60 CB LYS A 4 -1.352 11.484 -10.454 1.00 0.00 C
|
| 71 |
+
ATOM 61 CG LYS A 4 -1.579 12.764 -9.663 1.00 0.00 C
|
| 72 |
+
ATOM 62 CD LYS A 4 -2.407 13.770 -10.452 1.00 0.00 C
|
| 73 |
+
ATOM 63 CE LYS A 4 -2.684 15.027 -9.640 1.00 0.00 C
|
| 74 |
+
ATOM 64 NZ LYS A 4 -3.564 15.981 -10.379 1.00 0.00 N
|
| 75 |
+
ATOM 65 H LYS A 4 -0.245 9.453 -11.569 1.00 0.00 H
|
| 76 |
+
ATOM 66 HA LYS A 4 0.305 10.836 -9.259 1.00 0.00 H
|
| 77 |
+
ATOM 67 1HB LYS A 4 -0.796 11.738 -11.357 1.00 0.00 H
|
| 78 |
+
ATOM 68 2HB LYS A 4 -2.324 11.102 -10.765 1.00 0.00 H
|
| 79 |
+
ATOM 69 1HG LYS A 4 -2.100 12.530 -8.734 1.00 0.00 H
|
| 80 |
+
ATOM 70 2HG LYS A 4 -0.618 13.214 -9.417 1.00 0.00 H
|
| 81 |
+
ATOM 71 1HD LYS A 4 -1.873 14.048 -11.362 1.00 0.00 H
|
| 82 |
+
ATOM 72 2HD LYS A 4 -3.358 13.317 -10.734 1.00 0.00 H
|
| 83 |
+
ATOM 73 1HE LYS A 4 -3.167 14.755 -8.703 1.00 0.00 H
|
| 84 |
+
ATOM 74 2HE LYS A 4 -1.743 15.524 -9.407 1.00 0.00 H
|
| 85 |
+
ATOM 75 1HZ LYS A 4 -3.725 16.801 -9.811 1.00 0.00 H
|
| 86 |
+
ATOM 76 2HZ LYS A 4 -3.116 16.253 -11.243 1.00 0.00 H
|
| 87 |
+
ATOM 77 3HZ LYS A 4 -4.447 15.536 -10.584 1.00 0.00 H
|
| 88 |
+
ATOM 78 N GLY A 5 -0.758 9.250 -7.591 1.00 0.00 N
|
| 89 |
+
ATOM 79 CA GLY A 5 -1.531 9.010 -6.383 1.00 0.00 C
|
| 90 |
+
ATOM 80 C GLY A 5 -1.459 7.572 -5.904 1.00 0.00 C
|
| 91 |
+
ATOM 81 O GLY A 5 -1.939 7.250 -4.815 1.00 0.00 O
|
| 92 |
+
ATOM 82 H GLY A 5 0.199 8.931 -7.634 1.00 0.00 H
|
| 93 |
+
ATOM 83 1HA GLY A 5 -1.172 9.662 -5.586 1.00 0.00 H
|
| 94 |
+
ATOM 84 2HA GLY A 5 -2.575 9.266 -6.562 1.00 0.00 H
|
| 95 |
+
ATOM 85 N THR A 6 -0.920 6.741 -6.625 1.00 0.00 N
|
| 96 |
+
ATOM 86 CA THR A 6 -0.694 5.384 -6.140 1.00 0.00 C
|
| 97 |
+
ATOM 87 C THR A 6 0.425 4.707 -6.926 1.00 0.00 C
|
| 98 |
+
ATOM 88 O THR A 6 0.640 5.015 -8.100 1.00 0.00 O
|
| 99 |
+
ATOM 89 CB THR A 6 -1.977 4.536 -6.235 1.00 0.00 C
|
| 100 |
+
ATOM 90 OG1 THR A 6 -2.287 4.302 -7.614 1.00 0.00 O
|
| 101 |
+
ATOM 91 CG2 THR A 6 -3.154 5.245 -5.574 1.00 0.00 C
|
| 102 |
+
ATOM 92 H THR A 6 -0.627 6.984 -7.560 1.00 0.00 H
|
| 103 |
+
ATOM 93 HA THR A 6 -0.396 5.436 -5.093 1.00 0.00 H
|
| 104 |
+
ATOM 94 HB THR A 6 -1.818 3.579 -5.738 1.00 0.00 H
|
| 105 |
+
ATOM 95 HG1 THR A 6 -1.626 4.726 -8.166 1.00 0.00 H
|
| 106 |
+
ATOM 96 1HG2 THR A 6 -4.046 4.624 -5.656 1.00 0.00 H
|
| 107 |
+
ATOM 97 2HG2 THR A 6 -2.929 5.421 -4.522 1.00 0.00 H
|
| 108 |
+
ATOM 98 3HG2 THR A 6 -3.330 6.198 -6.071 1.00 0.00 H
|
| 109 |
+
ATOM 99 N MET A 7 1.290 3.976 -6.046 1.00 0.00 N
|
| 110 |
+
ATOM 100 CA MET A 7 2.459 3.301 -6.603 1.00 0.00 C
|
| 111 |
+
ATOM 101 C MET A 7 2.296 1.787 -6.536 1.00 0.00 C
|
| 112 |
+
ATOM 102 O MET A 7 2.087 1.228 -5.458 1.00 0.00 O
|
| 113 |
+
ATOM 103 CB MET A 7 3.728 3.725 -5.862 1.00 0.00 C
|
| 114 |
+
ATOM 104 CG MET A 7 5.003 3.132 -6.441 1.00 0.00 C
|
| 115 |
+
ATOM 105 SD MET A 7 6.509 3.715 -5.569 1.00 0.00 S
|
| 116 |
+
ATOM 106 CE MET A 7 6.628 5.401 -6.231 1.00 0.00 C
|
| 117 |
+
ATOM 107 H MET A 7 1.113 3.915 -5.053 1.00 0.00 H
|
| 118 |
+
ATOM 108 HA MET A 7 2.556 3.586 -7.650 1.00 0.00 H
|
| 119 |
+
ATOM 109 1HB MET A 7 3.817 4.810 -5.885 1.00 0.00 H
|
| 120 |
+
ATOM 110 2HB MET A 7 3.657 3.424 -4.816 1.00 0.00 H
|
| 121 |
+
ATOM 111 1HG MET A 7 4.962 2.045 -6.373 1.00 0.00 H
|
| 122 |
+
ATOM 112 2HG MET A 7 5.086 3.404 -7.493 1.00 0.00 H
|
| 123 |
+
ATOM 113 1HE MET A 7 7.496 5.900 -5.801 1.00 0.00 H
|
| 124 |
+
ATOM 114 2HE MET A 7 6.733 5.360 -7.316 1.00 0.00 H
|
| 125 |
+
ATOM 115 3HE MET A 7 5.726 5.957 -5.975 1.00 0.00 H
|
| 126 |
+
ATOM 116 N ILE A 8 2.233 1.395 -7.864 1.00 0.00 N
|
| 127 |
+
ATOM 117 CA ILE A 8 2.098 -0.056 -7.798 1.00 0.00 C
|
| 128 |
+
ATOM 118 C ILE A 8 3.207 -0.715 -8.616 1.00 0.00 C
|
| 129 |
+
ATOM 119 O ILE A 8 3.268 -0.550 -9.836 1.00 0.00 O
|
| 130 |
+
ATOM 120 CB ILE A 8 0.713 -0.519 -8.302 1.00 0.00 C
|
| 131 |
+
ATOM 121 CG1 ILE A 8 -0.402 0.192 -7.527 1.00 0.00 C
|
| 132 |
+
ATOM 122 CG2 ILE A 8 0.577 -2.040 -8.186 1.00 0.00 C
|
| 133 |
+
ATOM 123 CD1 ILE A 8 -1.738 0.229 -8.258 1.00 0.00 C
|
| 134 |
+
ATOM 124 H ILE A 8 2.258 1.846 -8.767 1.00 0.00 H
|
| 135 |
+
ATOM 125 HA ILE A 8 2.202 -0.366 -6.759 1.00 0.00 H
|
| 136 |
+
ATOM 126 HB ILE A 8 0.592 -0.233 -9.346 1.00 0.00 H
|
| 137 |
+
ATOM 127 1HG1 ILE A 8 -0.553 -0.304 -6.569 1.00 0.00 H
|
| 138 |
+
ATOM 128 2HG1 ILE A 8 -0.102 1.219 -7.318 1.00 0.00 H
|
| 139 |
+
ATOM 129 1HG2 ILE A 8 -0.405 -2.346 -8.545 1.00 0.00 H
|
| 140 |
+
ATOM 130 2HG2 ILE A 8 1.348 -2.521 -8.786 1.00 0.00 H
|
| 141 |
+
ATOM 131 3HG2 ILE A 8 0.691 -2.337 -7.143 1.00 0.00 H
|
| 142 |
+
ATOM 132 1HD1 ILE A 8 -2.474 0.749 -7.645 1.00 0.00 H
|
| 143 |
+
ATOM 133 2HD1 ILE A 8 -1.620 0.754 -9.206 1.00 0.00 H
|
| 144 |
+
ATOM 134 3HD1 ILE A 8 -2.078 -0.788 -8.447 1.00 0.00 H
|
| 145 |
+
ATOM 135 N GLY A 9 4.041 -1.365 -7.969 1.00 0.00 N
|
| 146 |
+
ATOM 136 CA GLY A 9 5.278 -1.912 -8.503 1.00 0.00 C
|
| 147 |
+
ATOM 137 C GLY A 9 6.253 -0.844 -8.963 1.00 0.00 C
|
| 148 |
+
ATOM 138 O GLY A 9 6.561 0.086 -8.215 1.00 0.00 O
|
| 149 |
+
ATOM 139 H GLY A 9 3.818 -1.512 -6.995 1.00 0.00 H
|
| 150 |
+
ATOM 140 1HA GLY A 9 5.763 -2.524 -7.743 1.00 0.00 H
|
| 151 |
+
ATOM 141 2HA GLY A 9 5.053 -2.565 -9.345 1.00 0.00 H
|
| 152 |
+
ATOM 142 N GLY A 10 6.933 -0.948 -10.085 1.00 0.00 N
|
| 153 |
+
ATOM 143 CA GLY A 10 7.916 -0.041 -10.655 1.00 0.00 C
|
| 154 |
+
ATOM 144 C GLY A 10 7.293 1.131 -11.389 1.00 0.00 C
|
| 155 |
+
ATOM 145 O GLY A 10 7.995 1.941 -11.994 1.00 0.00 O
|
| 156 |
+
ATOM 146 H GLY A 10 6.701 -1.797 -10.581 1.00 0.00 H
|
| 157 |
+
ATOM 147 1HA GLY A 10 8.558 0.345 -9.863 1.00 0.00 H
|
| 158 |
+
ATOM 148 2HA GLY A 10 8.555 -0.586 -11.348 1.00 0.00 H
|
| 159 |
+
TER
|
| 160 |
+
score 117.657
|
| 161 |
+
silent_score 117.657
|
| 162 |
+
time 0
|
| 163 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_103_137_0001.pdb
ADDED
|
@@ -0,0 +1,146 @@
|
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|
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|
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|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N ASN A 1 C MET A 10 1.43
|
| 11 |
+
ATOM 1 N ASN A 1 -0.430 0.410 -4.128 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ASN A 1 0.094 1.767 -4.240 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ASN A 1 0.840 2.186 -2.976 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ASN A 1 0.328 2.044 -1.866 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ASN A 1 -1.034 2.755 -4.542 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG ASN A 1 -0.625 4.197 -4.313 1.00 0.00 C
|
| 17 |
+
ATOM 7 OD1 ASN A 1 0.353 4.474 -3.614 1.00 0.00 O
|
| 18 |
+
ATOM 8 ND2 ASN A 1 -1.371 5.125 -4.901 1.00 0.00 N
|
| 19 |
+
ATOM 9 H ASN A 1 -0.761 0.083 -3.232 1.00 0.00 H
|
| 20 |
+
ATOM 10 HA ASN A 1 0.811 1.795 -5.062 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HB ASN A 1 -1.350 2.640 -5.580 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HB ASN A 1 -1.894 2.530 -3.911 1.00 0.00 H
|
| 23 |
+
ATOM 13 1HD2 ASN A 1 -1.148 6.093 -4.785 1.00 0.00 H
|
| 24 |
+
ATOM 14 2HD2 ASN A 1 -2.155 4.856 -5.459 1.00 0.00 H
|
| 25 |
+
ATOM 15 N ALA A 2 1.818 2.600 -3.162 1.00 0.00 N
|
| 26 |
+
ATOM 16 CA ALA A 2 2.634 2.861 -1.980 1.00 0.00 C
|
| 27 |
+
ATOM 17 C ALA A 2 2.091 4.047 -1.188 1.00 0.00 C
|
| 28 |
+
ATOM 18 O ALA A 2 2.375 4.189 0.003 1.00 0.00 O
|
| 29 |
+
ATOM 19 CB ALA A 2 4.086 3.113 -2.381 1.00 0.00 C
|
| 30 |
+
ATOM 20 H ALA A 2 2.193 2.812 -4.075 1.00 0.00 H
|
| 31 |
+
ATOM 21 HA ALA A 2 2.593 1.980 -1.339 1.00 0.00 H
|
| 32 |
+
ATOM 22 1HB ALA A 2 4.682 3.306 -1.489 1.00 0.00 H
|
| 33 |
+
ATOM 23 2HB ALA A 2 4.478 2.236 -2.897 1.00 0.00 H
|
| 34 |
+
ATOM 24 3HB ALA A 2 4.136 3.976 -3.043 1.00 0.00 H
|
| 35 |
+
ATOM 25 N ASN A 3 1.221 4.755 -1.700 1.00 0.00 N
|
| 36 |
+
ATOM 26 CA ASN A 3 0.725 5.957 -1.038 1.00 0.00 C
|
| 37 |
+
ATOM 27 C ASN A 3 -0.609 5.704 -0.342 1.00 0.00 C
|
| 38 |
+
ATOM 28 O ASN A 3 -1.139 6.588 0.333 1.00 0.00 O
|
| 39 |
+
ATOM 29 CB ASN A 3 0.592 7.106 -2.040 1.00 0.00 C
|
| 40 |
+
ATOM 30 CG ASN A 3 1.913 7.473 -2.688 1.00 0.00 C
|
| 41 |
+
ATOM 31 OD1 ASN A 3 2.947 7.544 -2.019 1.00 0.00 O
|
| 42 |
+
ATOM 32 ND2 ASN A 3 1.888 7.707 -3.995 1.00 0.00 N
|
| 43 |
+
ATOM 33 H ASN A 3 0.842 4.497 -2.600 1.00 0.00 H
|
| 44 |
+
ATOM 34 HA ASN A 3 1.441 6.248 -0.267 1.00 0.00 H
|
| 45 |
+
ATOM 35 1HB ASN A 3 -0.117 6.828 -2.821 1.00 0.00 H
|
| 46 |
+
ATOM 36 2HB ASN A 3 0.193 7.985 -1.534 1.00 0.00 H
|
| 47 |
+
ATOM 37 1HD2 ASN A 3 2.730 7.953 -4.475 1.00 0.00 H
|
| 48 |
+
ATOM 38 2HD2 ASN A 3 1.028 7.637 -4.499 1.00 0.00 H
|
| 49 |
+
ATOM 39 N ASP A 4 -1.139 4.705 -0.762 1.00 0.00 N
|
| 50 |
+
ATOM 40 CA ASP A 4 -2.321 4.306 -0.005 1.00 0.00 C
|
| 51 |
+
ATOM 41 C ASP A 4 -1.932 3.530 1.252 1.00 0.00 C
|
| 52 |
+
ATOM 42 O ASP A 4 -1.460 2.394 1.165 1.00 0.00 O
|
| 53 |
+
ATOM 43 CB ASP A 4 -3.256 3.463 -0.875 1.00 0.00 C
|
| 54 |
+
ATOM 44 CG ASP A 4 -4.574 3.143 -0.191 1.00 0.00 C
|
| 55 |
+
ATOM 45 OD1 ASP A 4 -4.644 3.201 1.055 1.00 0.00 O
|
| 56 |
+
ATOM 46 OD2 ASP A 4 -5.550 2.827 -0.906 1.00 0.00 O
|
| 57 |
+
ATOM 47 H ASP A 4 -0.850 4.148 -1.553 1.00 0.00 H
|
| 58 |
+
ATOM 48 HA ASP A 4 -2.852 5.206 0.307 1.00 0.00 H
|
| 59 |
+
ATOM 49 1HB ASP A 4 -3.466 3.994 -1.804 1.00 0.00 H
|
| 60 |
+
ATOM 50 2HB ASP A 4 -2.763 2.526 -1.137 1.00 0.00 H
|
| 61 |
+
ATOM 51 N PRO A 5 -2.200 4.056 2.345 1.00 0.00 N
|
| 62 |
+
ATOM 52 CA PRO A 5 -1.726 3.431 3.582 1.00 0.00 C
|
| 63 |
+
ATOM 53 C PRO A 5 -2.537 2.196 3.969 1.00 0.00 C
|
| 64 |
+
ATOM 54 O PRO A 5 -2.025 1.306 4.652 1.00 0.00 O
|
| 65 |
+
ATOM 55 CB PRO A 5 -1.891 4.541 4.623 1.00 0.00 C
|
| 66 |
+
ATOM 56 CG PRO A 5 -2.806 5.533 3.982 1.00 0.00 C
|
| 67 |
+
ATOM 57 CD PRO A 5 -2.719 5.368 2.492 1.00 0.00 C
|
| 68 |
+
ATOM 58 HA PRO A 5 -0.667 3.157 3.466 1.00 0.00 H
|
| 69 |
+
ATOM 59 1HB PRO A 5 -2.305 4.126 5.554 1.00 0.00 H
|
| 70 |
+
ATOM 60 2HB PRO A 5 -0.910 4.972 4.872 1.00 0.00 H
|
| 71 |
+
ATOM 61 1HG PRO A 5 -3.838 5.377 4.329 1.00 0.00 H
|
| 72 |
+
ATOM 62 2HG PRO A 5 -2.524 6.555 4.275 1.00 0.00 H
|
| 73 |
+
ATOM 63 1HD PRO A 5 -3.723 5.460 2.053 1.00 0.00 H
|
| 74 |
+
ATOM 64 2HD PRO A 5 -2.043 6.130 2.077 1.00 0.00 H
|
| 75 |
+
ATOM 65 N GLU A 6 -3.527 2.194 3.388 1.00 0.00 N
|
| 76 |
+
ATOM 66 CA GLU A 6 -4.381 1.081 3.792 1.00 0.00 C
|
| 77 |
+
ATOM 67 C GLU A 6 -4.136 -0.148 2.921 1.00 0.00 C
|
| 78 |
+
ATOM 68 O GLU A 6 -4.514 -1.262 3.289 1.00 0.00 O
|
| 79 |
+
ATOM 69 CB GLU A 6 -5.856 1.485 3.727 1.00 0.00 C
|
| 80 |
+
ATOM 70 CG GLU A 6 -6.373 2.132 5.004 1.00 0.00 C
|
| 81 |
+
ATOM 71 CD GLU A 6 -7.868 2.409 4.975 1.00 0.00 C
|
| 82 |
+
ATOM 72 OE1 GLU A 6 -8.638 1.653 5.610 1.00 0.00 O
|
| 83 |
+
ATOM 73 OE2 GLU A 6 -8.272 3.389 4.310 1.00 0.00 O
|
| 84 |
+
ATOM 74 H GLU A 6 -3.854 2.832 2.676 1.00 0.00 H
|
| 85 |
+
ATOM 75 HA GLU A 6 -4.138 0.814 4.821 1.00 0.00 H
|
| 86 |
+
ATOM 76 1HB GLU A 6 -6.005 2.186 2.906 1.00 0.00 H
|
| 87 |
+
ATOM 77 2HB GLU A 6 -6.466 0.605 3.521 1.00 0.00 H
|
| 88 |
+
ATOM 78 1HG GLU A 6 -6.157 1.474 5.845 1.00 0.00 H
|
| 89 |
+
ATOM 79 2HG GLU A 6 -5.841 3.069 5.165 1.00 0.00 H
|
| 90 |
+
ATOM 80 N ASN A 7 -3.361 0.271 2.012 1.00 0.00 N
|
| 91 |
+
ATOM 81 CA ASN A 7 -3.065 -0.843 1.117 1.00 0.00 C
|
| 92 |
+
ATOM 82 C ASN A 7 -1.668 -0.721 0.513 1.00 0.00 C
|
| 93 |
+
ATOM 83 O ASN A 7 -1.519 -0.309 -0.638 1.00 0.00 O
|
| 94 |
+
ATOM 84 CB ASN A 7 -4.116 -0.935 0.008 1.00 0.00 C
|
| 95 |
+
ATOM 85 CG ASN A 7 -5.413 -1.559 0.484 1.00 0.00 C
|
| 96 |
+
ATOM 86 OD1 ASN A 7 -5.443 -2.724 0.890 1.00 0.00 O
|
| 97 |
+
ATOM 87 ND2 ASN A 7 -6.493 -0.789 0.438 1.00 0.00 N
|
| 98 |
+
ATOM 88 H ASN A 7 -2.951 1.175 1.825 1.00 0.00 H
|
| 99 |
+
ATOM 89 HA ASN A 7 -3.088 -1.768 1.696 1.00 0.00 H
|
| 100 |
+
ATOM 90 1HB ASN A 7 -4.327 0.063 -0.378 1.00 0.00 H
|
| 101 |
+
ATOM 91 2HB ASN A 7 -3.723 -1.528 -0.818 1.00 0.00 H
|
| 102 |
+
ATOM 92 1HD2 ASN A 7 -7.377 -1.148 0.740 1.00 0.00 H
|
| 103 |
+
ATOM 93 2HD2 ASN A 7 -6.424 0.150 0.102 1.00 0.00 H
|
| 104 |
+
ATOM 94 N PRO A 8 -0.783 -0.993 1.042 1.00 0.00 N
|
| 105 |
+
ATOM 95 CA PRO A 8 0.601 -0.786 0.610 1.00 0.00 C
|
| 106 |
+
ATOM 96 C PRO A 8 1.050 -1.802 -0.438 1.00 0.00 C
|
| 107 |
+
ATOM 97 O PRO A 8 2.034 -1.571 -1.146 1.00 0.00 O
|
| 108 |
+
ATOM 98 CB PRO A 8 1.403 -0.946 1.904 1.00 0.00 C
|
| 109 |
+
ATOM 99 CG PRO A 8 0.531 -1.773 2.793 1.00 0.00 C
|
| 110 |
+
ATOM 100 CD PRO A 8 -0.904 -1.456 2.482 1.00 0.00 C
|
| 111 |
+
ATOM 101 HA PRO A 8 0.706 0.233 0.208 1.00 0.00 H
|
| 112 |
+
ATOM 102 1HB PRO A 8 2.368 -1.429 1.691 1.00 0.00 H
|
| 113 |
+
ATOM 103 2HB PRO A 8 1.626 0.042 2.333 1.00 0.00 H
|
| 114 |
+
ATOM 104 1HG PRO A 8 0.734 -2.843 2.635 1.00 0.00 H
|
| 115 |
+
ATOM 105 2HG PRO A 8 0.754 -1.560 3.849 1.00 0.00 H
|
| 116 |
+
ATOM 106 1HD PRO A 8 -1.512 -2.366 2.587 1.00 0.00 H
|
| 117 |
+
ATOM 107 2HD PRO A 8 -1.262 -0.669 3.162 1.00 0.00 H
|
| 118 |
+
ATOM 108 N GLY A 9 0.143 -2.555 -0.862 1.00 0.00 N
|
| 119 |
+
ATOM 109 CA GLY A 9 0.572 -3.594 -1.785 1.00 0.00 C
|
| 120 |
+
ATOM 110 C GLY A 9 0.255 -3.273 -3.234 1.00 0.00 C
|
| 121 |
+
ATOM 111 O GLY A 9 0.895 -3.799 -4.146 1.00 0.00 O
|
| 122 |
+
ATOM 112 H GLY A 9 -0.834 -2.490 -0.614 1.00 0.00 H
|
| 123 |
+
ATOM 113 1HA GLY A 9 1.647 -3.746 -1.688 1.00 0.00 H
|
| 124 |
+
ATOM 114 2HA GLY A 9 0.090 -4.535 -1.523 1.00 0.00 H
|
| 125 |
+
ATOM 115 N MET A 10 -0.402 -2.277 -3.399 1.00 0.00 N
|
| 126 |
+
ATOM 116 CA MET A 10 -0.906 -1.988 -4.739 1.00 0.00 C
|
| 127 |
+
ATOM 117 C MET A 10 -0.545 -0.568 -5.162 1.00 0.00 C
|
| 128 |
+
ATOM 118 O MET A 10 -0.363 -0.290 -6.347 1.00 0.00 O
|
| 129 |
+
ATOM 119 CB MET A 10 -2.422 -2.182 -4.797 1.00 0.00 C
|
| 130 |
+
ATOM 120 CG MET A 10 -2.856 -3.638 -4.759 1.00 0.00 C
|
| 131 |
+
ATOM 121 SD MET A 10 -4.679 -3.831 -4.842 1.00 0.00 S
|
| 132 |
+
ATOM 122 CE MET A 10 -5.002 -4.522 -3.195 1.00 0.00 C
|
| 133 |
+
ATOM 123 H MET A 10 -0.614 -1.639 -2.645 1.00 0.00 H
|
| 134 |
+
ATOM 124 HA MET A 10 -0.440 -2.680 -5.440 1.00 0.00 H
|
| 135 |
+
ATOM 125 1HB MET A 10 -2.887 -1.667 -3.958 1.00 0.00 H
|
| 136 |
+
ATOM 126 2HB MET A 10 -2.812 -1.734 -5.712 1.00 0.00 H
|
| 137 |
+
ATOM 127 1HG MET A 10 -2.413 -4.172 -5.599 1.00 0.00 H
|
| 138 |
+
ATOM 128 2HG MET A 10 -2.501 -4.099 -3.838 1.00 0.00 H
|
| 139 |
+
ATOM 129 1HE MET A 10 -6.071 -4.700 -3.078 1.00 0.00 H
|
| 140 |
+
ATOM 130 2HE MET A 10 -4.462 -5.463 -3.083 1.00 0.00 H
|
| 141 |
+
ATOM 131 3HE MET A 10 -4.667 -3.818 -2.433 1.00 0.00 H
|
| 142 |
+
TER
|
| 143 |
+
score 47.54
|
| 144 |
+
silent_score 47.54
|
| 145 |
+
time 0
|
| 146 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_103_151_0001.pdb
ADDED
|
@@ -0,0 +1,165 @@
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N THR A 1 C PRO A 10 1.21
|
| 11 |
+
ATOM 1 N THR A 1 4.325 -6.760 -7.185 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA THR A 1 4.066 -8.029 -7.855 1.00 0.00 C
|
| 13 |
+
ATOM 3 C THR A 1 2.942 -8.790 -7.158 1.00 0.00 C
|
| 14 |
+
ATOM 4 O THR A 1 2.421 -8.347 -6.134 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB THR A 1 5.332 -8.906 -7.900 1.00 0.00 C
|
| 16 |
+
ATOM 6 OG1 THR A 1 5.670 -9.315 -6.568 1.00 0.00 O
|
| 17 |
+
ATOM 7 CG2 THR A 1 6.508 -8.143 -8.499 1.00 0.00 C
|
| 18 |
+
ATOM 8 H THR A 1 5.016 -6.724 -6.449 1.00 0.00 H
|
| 19 |
+
ATOM 9 HA THR A 1 3.757 -7.822 -8.880 1.00 0.00 H
|
| 20 |
+
ATOM 10 HB THR A 1 5.140 -9.791 -8.507 1.00 0.00 H
|
| 21 |
+
ATOM 11 HG1 THR A 1 5.032 -8.950 -5.950 1.00 0.00 H
|
| 22 |
+
ATOM 12 1HG2 THR A 1 7.387 -8.787 -8.518 1.00 0.00 H
|
| 23 |
+
ATOM 13 2HG2 THR A 1 6.262 -7.834 -9.515 1.00 0.00 H
|
| 24 |
+
ATOM 14 3HG2 THR A 1 6.717 -7.263 -7.893 1.00 0.00 H
|
| 25 |
+
ATOM 15 N LEU A 2 2.539 -10.058 -7.785 1.00 0.00 N
|
| 26 |
+
ATOM 16 CA LEU A 2 1.378 -10.789 -7.290 1.00 0.00 C
|
| 27 |
+
ATOM 17 C LEU A 2 1.635 -11.332 -5.888 1.00 0.00 C
|
| 28 |
+
ATOM 18 O LEU A 2 0.786 -11.202 -5.003 1.00 0.00 O
|
| 29 |
+
ATOM 19 CB LEU A 2 1.024 -11.938 -8.238 1.00 0.00 C
|
| 30 |
+
ATOM 20 CG LEU A 2 -0.324 -12.622 -8.001 1.00 0.00 C
|
| 31 |
+
ATOM 21 CD1 LEU A 2 -1.425 -11.905 -8.776 1.00 0.00 C
|
| 32 |
+
ATOM 22 CD2 LEU A 2 -0.254 -14.093 -8.397 1.00 0.00 C
|
| 33 |
+
ATOM 23 H LEU A 2 3.062 -10.434 -8.563 1.00 0.00 H
|
| 34 |
+
ATOM 24 HA LEU A 2 0.532 -10.104 -7.243 1.00 0.00 H
|
| 35 |
+
ATOM 25 1HB LEU A 2 1.021 -11.558 -9.258 1.00 0.00 H
|
| 36 |
+
ATOM 26 2HB LEU A 2 1.796 -12.704 -8.160 1.00 0.00 H
|
| 37 |
+
ATOM 27 HG LEU A 2 -0.587 -12.552 -6.945 1.00 0.00 H
|
| 38 |
+
ATOM 28 1HD1 LEU A 2 -2.378 -12.402 -8.598 1.00 0.00 H
|
| 39 |
+
ATOM 29 2HD1 LEU A 2 -1.489 -10.869 -8.443 1.00 0.00 H
|
| 40 |
+
ATOM 30 3HD1 LEU A 2 -1.196 -11.931 -9.841 1.00 0.00 H
|
| 41 |
+
ATOM 31 1HD2 LEU A 2 -1.222 -14.564 -8.221 1.00 0.00 H
|
| 42 |
+
ATOM 32 2HD2 LEU A 2 0.002 -14.174 -9.454 1.00 0.00 H
|
| 43 |
+
ATOM 33 3HD2 LEU A 2 0.508 -14.595 -7.800 1.00 0.00 H
|
| 44 |
+
ATOM 34 N ASP A 3 2.801 -12.022 -5.834 1.00 0.00 N
|
| 45 |
+
ATOM 35 CA ASP A 3 3.172 -12.496 -4.504 1.00 0.00 C
|
| 46 |
+
ATOM 36 C ASP A 3 3.366 -11.329 -3.539 1.00 0.00 C
|
| 47 |
+
ATOM 37 O ASP A 3 2.999 -11.419 -2.366 1.00 0.00 O
|
| 48 |
+
ATOM 38 CB ASP A 3 4.447 -13.340 -4.572 1.00 0.00 C
|
| 49 |
+
ATOM 39 CG ASP A 3 4.197 -14.814 -4.304 1.00 0.00 C
|
| 50 |
+
ATOM 40 OD1 ASP A 3 3.884 -15.180 -3.150 1.00 0.00 O
|
| 51 |
+
ATOM 41 OD2 ASP A 3 4.317 -15.617 -5.254 1.00 0.00 O
|
| 52 |
+
ATOM 42 H ASP A 3 3.408 -12.224 -6.615 1.00 0.00 H
|
| 53 |
+
ATOM 43 HA ASP A 3 2.363 -13.118 -4.120 1.00 0.00 H
|
| 54 |
+
ATOM 44 1HB ASP A 3 4.899 -13.237 -5.559 1.00 0.00 H
|
| 55 |
+
ATOM 45 2HB ASP A 3 5.167 -12.971 -3.842 1.00 0.00 H
|
| 56 |
+
ATOM 46 N ASP A 4 3.537 -10.257 -4.182 1.00 0.00 N
|
| 57 |
+
ATOM 47 CA ASP A 4 3.803 -9.043 -3.417 1.00 0.00 C
|
| 58 |
+
ATOM 48 C ASP A 4 2.503 -8.357 -3.005 1.00 0.00 C
|
| 59 |
+
ATOM 49 O ASP A 4 2.449 -7.686 -1.972 1.00 0.00 O
|
| 60 |
+
ATOM 50 CB ASP A 4 4.673 -8.078 -4.226 1.00 0.00 C
|
| 61 |
+
ATOM 51 CG ASP A 4 6.101 -8.567 -4.396 1.00 0.00 C
|
| 62 |
+
ATOM 52 OD1 ASP A 4 6.606 -9.292 -3.513 1.00 0.00 O
|
| 63 |
+
ATOM 53 OD2 ASP A 4 6.727 -8.221 -5.421 1.00 0.00 O
|
| 64 |
+
ATOM 54 H ASP A 4 3.498 -10.205 -5.190 1.00 0.00 H
|
| 65 |
+
ATOM 55 HA ASP A 4 4.340 -9.317 -2.508 1.00 0.00 H
|
| 66 |
+
ATOM 56 1HB ASP A 4 4.235 -7.934 -5.214 1.00 0.00 H
|
| 67 |
+
ATOM 57 2HB ASP A 4 4.694 -7.106 -3.732 1.00 0.00 H
|
| 68 |
+
ATOM 58 N LEU A 5 1.436 -8.665 -3.652 1.00 0.00 N
|
| 69 |
+
ATOM 59 CA LEU A 5 0.129 -8.119 -3.303 1.00 0.00 C
|
| 70 |
+
ATOM 60 C LEU A 5 -0.307 -8.593 -1.921 1.00 0.00 C
|
| 71 |
+
ATOM 61 O LEU A 5 -0.886 -7.824 -1.150 1.00 0.00 O
|
| 72 |
+
ATOM 62 CB LEU A 5 -0.917 -8.520 -4.347 1.00 0.00 C
|
| 73 |
+
ATOM 63 CG LEU A 5 -0.880 -7.757 -5.671 1.00 0.00 C
|
| 74 |
+
ATOM 64 CD1 LEU A 5 -1.806 -8.416 -6.689 1.00 0.00 C
|
| 75 |
+
ATOM 65 CD2 LEU A 5 -1.265 -6.297 -5.458 1.00 0.00 C
|
| 76 |
+
ATOM 66 H LEU A 5 1.510 -9.307 -4.428 1.00 0.00 H
|
| 77 |
+
ATOM 67 HA LEU A 5 0.202 -7.032 -3.284 1.00 0.00 H
|
| 78 |
+
ATOM 68 1HB LEU A 5 -0.791 -9.577 -4.577 1.00 0.00 H
|
| 79 |
+
ATOM 69 2HB LEU A 5 -1.909 -8.379 -3.917 1.00 0.00 H
|
| 80 |
+
ATOM 70 HG LEU A 5 0.127 -7.800 -6.088 1.00 0.00 H
|
| 81 |
+
ATOM 71 1HD1 LEU A 5 -1.769 -7.862 -7.627 1.00 0.00 H
|
| 82 |
+
ATOM 72 2HD1 LEU A 5 -1.484 -9.443 -6.862 1.00 0.00 H
|
| 83 |
+
ATOM 73 3HD1 LEU A 5 -2.826 -8.414 -6.307 1.00 0.00 H
|
| 84 |
+
ATOM 74 1HD2 LEU A 5 -1.232 -5.769 -6.412 1.00 0.00 H
|
| 85 |
+
ATOM 75 2HD2 LEU A 5 -2.274 -6.243 -5.048 1.00 0.00 H
|
| 86 |
+
ATOM 76 3HD2 LEU A 5 -0.565 -5.834 -4.763 1.00 0.00 H
|
| 87 |
+
ATOM 77 N LEU A 6 0.153 -9.700 -1.858 1.00 0.00 N
|
| 88 |
+
ATOM 78 CA LEU A 6 -0.223 -10.187 -0.535 1.00 0.00 C
|
| 89 |
+
ATOM 79 C LEU A 6 0.627 -9.531 0.548 1.00 0.00 C
|
| 90 |
+
ATOM 80 O LEU A 6 0.177 -9.371 1.685 1.00 0.00 O
|
| 91 |
+
ATOM 81 CB LEU A 6 -0.078 -11.709 -0.463 1.00 0.00 C
|
| 92 |
+
ATOM 82 CG LEU A 6 -1.089 -12.526 -1.268 1.00 0.00 C
|
| 93 |
+
ATOM 83 CD1 LEU A 6 -0.713 -14.004 -1.249 1.00 0.00 C
|
| 94 |
+
ATOM 84 CD2 LEU A 6 -2.498 -12.321 -0.721 1.00 0.00 C
|
| 95 |
+
ATOM 85 H LEU A 6 0.690 -10.299 -2.469 1.00 0.00 H
|
| 96 |
+
ATOM 86 HA LEU A 6 -1.266 -9.928 -0.355 1.00 0.00 H
|
| 97 |
+
ATOM 87 1HB LEU A 6 0.915 -11.980 -0.818 1.00 0.00 H
|
| 98 |
+
ATOM 88 2HB LEU A 6 -0.166 -12.018 0.579 1.00 0.00 H
|
| 99 |
+
ATOM 89 HG LEU A 6 -1.065 -12.209 -2.311 1.00 0.00 H
|
| 100 |
+
ATOM 90 1HD1 LEU A 6 -1.442 -14.572 -1.827 1.00 0.00 H
|
| 101 |
+
ATOM 91 2HD1 LEU A 6 0.276 -14.133 -1.688 1.00 0.00 H
|
| 102 |
+
ATOM 92 3HD1 LEU A 6 -0.705 -14.364 -0.221 1.00 0.00 H
|
| 103 |
+
ATOM 93 1HD2 LEU A 6 -3.205 -12.910 -1.307 1.00 0.00 H
|
| 104 |
+
ATOM 94 2HD2 LEU A 6 -2.534 -12.641 0.320 1.00 0.00 H
|
| 105 |
+
ATOM 95 3HD2 LEU A 6 -2.763 -11.266 -0.785 1.00 0.00 H
|
| 106 |
+
ATOM 96 N ARG A 7 1.698 -8.941 0.073 1.00 0.00 N
|
| 107 |
+
ATOM 97 CA ARG A 7 2.606 -8.349 1.050 1.00 0.00 C
|
| 108 |
+
ATOM 98 C ARG A 7 2.652 -6.831 0.906 1.00 0.00 C
|
| 109 |
+
ATOM 99 O ARG A 7 3.280 -6.144 1.714 1.00 0.00 O
|
| 110 |
+
ATOM 100 CB ARG A 7 4.013 -8.932 0.900 1.00 0.00 C
|
| 111 |
+
ATOM 101 CG ARG A 7 4.070 -10.445 1.038 1.00 0.00 C
|
| 112 |
+
ATOM 102 CD ARG A 7 5.495 -10.969 0.914 1.00 0.00 C
|
| 113 |
+
ATOM 103 NE ARG A 7 5.529 -12.427 0.857 1.00 0.00 N
|
| 114 |
+
ATOM 104 CZ ARG A 7 6.626 -13.166 1.002 1.00 0.00 C
|
| 115 |
+
ATOM 105 NH1 ARG A 7 7.805 -12.593 1.216 1.00 0.00 N
|
| 116 |
+
ATOM 106 NH2 ARG A 7 6.544 -14.486 0.932 1.00 0.00 N
|
| 117 |
+
ATOM 107 H ARG A 7 1.922 -8.876 -0.910 1.00 0.00 H
|
| 118 |
+
ATOM 108 HA ARG A 7 2.238 -8.582 2.050 1.00 0.00 H
|
| 119 |
+
ATOM 109 1HB ARG A 7 4.415 -8.665 -0.076 1.00 0.00 H
|
| 120 |
+
ATOM 110 2HB ARG A 7 4.669 -8.497 1.654 1.00 0.00 H
|
| 121 |
+
ATOM 111 1HG ARG A 7 3.681 -10.736 2.014 1.00 0.00 H
|
| 122 |
+
ATOM 112 2HG ARG A 7 3.466 -10.905 0.255 1.00 0.00 H
|
| 123 |
+
ATOM 113 1HD ARG A 7 5.948 -10.579 0.003 1.00 0.00 H
|
| 124 |
+
ATOM 114 2HD ARG A 7 6.078 -10.645 1.776 1.00 0.00 H
|
| 125 |
+
ATOM 115 HE ARG A 7 4.656 -12.912 0.696 1.00 0.00 H
|
| 126 |
+
ATOM 116 1HH1 ARG A 7 7.875 -11.587 1.270 1.00 0.00 H
|
| 127 |
+
ATOM 117 2HH1 ARG A 7 8.631 -13.163 1.325 1.00 0.00 H
|
| 128 |
+
ATOM 118 1HH2 ARG A 7 5.650 -14.929 0.769 1.00 0.00 H
|
| 129 |
+
ATOM 119 2HH2 ARG A 7 7.374 -15.050 1.041 1.00 0.00 H
|
| 130 |
+
ATOM 120 N GLY A 8 1.964 -6.467 -0.121 1.00 0.00 N
|
| 131 |
+
ATOM 121 CA GLY A 8 1.847 -5.042 -0.386 1.00 0.00 C
|
| 132 |
+
ATOM 122 C GLY A 8 2.886 -4.531 -1.366 1.00 0.00 C
|
| 133 |
+
ATOM 123 O GLY A 8 3.135 -3.326 -1.443 1.00 0.00 O
|
| 134 |
+
ATOM 124 H GLY A 8 1.509 -7.122 -0.741 1.00 0.00 H
|
| 135 |
+
ATOM 125 1HA GLY A 8 0.855 -4.826 -0.784 1.00 0.00 H
|
| 136 |
+
ATOM 126 2HA GLY A 8 1.946 -4.489 0.547 1.00 0.00 H
|
| 137 |
+
ATOM 127 N ALA A 9 3.426 -5.467 -2.142 1.00 0.00 N
|
| 138 |
+
ATOM 128 CA ALA A 9 4.383 -5.100 -3.183 1.00 0.00 C
|
| 139 |
+
ATOM 129 C ALA A 9 3.789 -5.309 -4.573 1.00 0.00 C
|
| 140 |
+
ATOM 130 O ALA A 9 2.830 -6.067 -4.737 1.00 0.00 O
|
| 141 |
+
ATOM 131 CB ALA A 9 5.671 -5.906 -3.031 1.00 0.00 C
|
| 142 |
+
ATOM 132 H ALA A 9 3.181 -6.439 -2.020 1.00 0.00 H
|
| 143 |
+
ATOM 133 HA ALA A 9 4.615 -4.041 -3.072 1.00 0.00 H
|
| 144 |
+
ATOM 134 1HB ALA A 9 6.373 -5.621 -3.814 1.00 0.00 H
|
| 145 |
+
ATOM 135 2HB ALA A 9 6.114 -5.704 -2.056 1.00 0.00 H
|
| 146 |
+
ATOM 136 3HB ALA A 9 5.447 -6.968 -3.115 1.00 0.00 H
|
| 147 |
+
ATOM 137 N PRO A 10 4.434 -4.626 -5.523 1.00 0.00 N
|
| 148 |
+
ATOM 138 CA PRO A 10 3.735 -4.497 -6.803 1.00 0.00 C
|
| 149 |
+
ATOM 139 C PRO A 10 3.670 -5.814 -7.575 1.00 0.00 C
|
| 150 |
+
ATOM 140 O PRO A 10 2.966 -5.922 -8.579 1.00 0.00 O
|
| 151 |
+
ATOM 141 CB PRO A 10 4.572 -3.462 -7.560 1.00 0.00 C
|
| 152 |
+
ATOM 142 CG PRO A 10 5.861 -3.390 -6.808 1.00 0.00 C
|
| 153 |
+
ATOM 143 CD PRO A 10 5.654 -3.988 -5.446 1.00 0.00 C
|
| 154 |
+
ATOM 144 HA PRO A 10 2.717 -4.121 -6.623 1.00 0.00 H
|
| 155 |
+
ATOM 145 1HB PRO A 10 4.710 -3.780 -8.604 1.00 0.00 H
|
| 156 |
+
ATOM 146 2HB PRO A 10 4.044 -2.497 -7.585 1.00 0.00 H
|
| 157 |
+
ATOM 147 1HG PRO A 10 6.649 -3.932 -7.352 1.00 0.00 H
|
| 158 |
+
ATOM 148 2HG PRO A 10 6.194 -2.345 -6.724 1.00 0.00 H
|
| 159 |
+
ATOM 149 1HD PRO A 10 6.460 -4.706 -5.234 1.00 0.00 H
|
| 160 |
+
ATOM 150 2HD PRO A 10 5.640 -3.187 -4.692 1.00 0.00 H
|
| 161 |
+
TER
|
| 162 |
+
score 193.332
|
| 163 |
+
silent_score 193.332
|
| 164 |
+
time 0
|
| 165 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_103_171_0001.pdb
ADDED
|
@@ -0,0 +1,176 @@
|
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|
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|
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|
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|
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|
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|
|
|
|
|
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|
|
|
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|
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|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N LEU A 1 C THR A 10 1.29
|
| 11 |
+
ATOM 1 N LEU A 1 5.039 -13.266 -0.685 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA LEU A 1 5.202 -12.692 -2.016 1.00 0.00 C
|
| 13 |
+
ATOM 3 C LEU A 1 4.887 -11.200 -2.006 1.00 0.00 C
|
| 14 |
+
ATOM 4 O LEU A 1 5.601 -10.401 -2.612 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB LEU A 1 4.300 -13.409 -3.024 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG LEU A 1 4.780 -13.418 -4.476 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD1 LEU A 1 5.748 -14.574 -4.707 1.00 0.00 C
|
| 18 |
+
ATOM 8 CD2 LEU A 1 3.594 -13.508 -5.431 1.00 0.00 C
|
| 19 |
+
ATOM 9 H LEU A 1 4.477 -14.098 -0.573 1.00 0.00 H
|
| 20 |
+
ATOM 10 HA LEU A 1 6.239 -12.821 -2.324 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HB LEU A 1 4.187 -14.446 -2.712 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HB LEU A 1 3.318 -12.937 -3.009 1.00 0.00 H
|
| 23 |
+
ATOM 13 HG LEU A 1 5.332 -12.500 -4.683 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HD1 LEU A 1 6.081 -14.568 -5.745 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HD1 LEU A 1 6.610 -14.464 -4.049 1.00 0.00 H
|
| 26 |
+
ATOM 16 3HD1 LEU A 1 5.246 -15.517 -4.493 1.00 0.00 H
|
| 27 |
+
ATOM 17 1HD2 LEU A 1 3.955 -13.512 -6.460 1.00 0.00 H
|
| 28 |
+
ATOM 18 2HD2 LEU A 1 3.039 -14.426 -5.237 1.00 0.00 H
|
| 29 |
+
ATOM 19 3HD2 LEU A 1 2.939 -12.650 -5.280 1.00 0.00 H
|
| 30 |
+
ATOM 20 N GLU A 2 3.573 -11.003 -1.123 1.00 0.00 N
|
| 31 |
+
ATOM 21 CA GLU A 2 3.154 -9.605 -1.084 1.00 0.00 C
|
| 32 |
+
ATOM 22 C GLU A 2 4.090 -8.772 -0.214 1.00 0.00 C
|
| 33 |
+
ATOM 23 O GLU A 2 4.402 -7.627 -0.547 1.00 0.00 O
|
| 34 |
+
ATOM 24 CB GLU A 2 1.716 -9.488 -0.572 1.00 0.00 C
|
| 35 |
+
ATOM 25 CG GLU A 2 0.721 -9.032 -1.629 1.00 0.00 C
|
| 36 |
+
ATOM 26 CD GLU A 2 -0.727 -9.161 -1.186 1.00 0.00 C
|
| 37 |
+
ATOM 27 OE1 GLU A 2 -1.636 -8.803 -1.969 1.00 0.00 O
|
| 38 |
+
ATOM 28 OE2 GLU A 2 -0.955 -9.624 -0.046 1.00 0.00 O
|
| 39 |
+
ATOM 29 H GLU A 2 3.033 -11.693 -0.620 1.00 0.00 H
|
| 40 |
+
ATOM 30 HA GLU A 2 3.196 -9.203 -2.097 1.00 0.00 H
|
| 41 |
+
ATOM 31 1HB GLU A 2 1.386 -10.454 -0.190 1.00 0.00 H
|
| 42 |
+
ATOM 32 2HB GLU A 2 1.681 -8.779 0.255 1.00 0.00 H
|
| 43 |
+
ATOM 33 1HG GLU A 2 0.919 -7.989 -1.873 1.00 0.00 H
|
| 44 |
+
ATOM 34 2HG GLU A 2 0.870 -9.622 -2.532 1.00 0.00 H
|
| 45 |
+
ATOM 35 N GLU A 3 4.562 -9.330 0.442 1.00 0.00 N
|
| 46 |
+
ATOM 36 CA GLU A 3 5.435 -8.731 1.447 1.00 0.00 C
|
| 47 |
+
ATOM 37 C GLU A 3 6.812 -8.419 0.868 1.00 0.00 C
|
| 48 |
+
ATOM 38 O GLU A 3 7.411 -7.393 1.195 1.00 0.00 O
|
| 49 |
+
ATOM 39 CB GLU A 3 5.572 -9.654 2.660 1.00 0.00 C
|
| 50 |
+
ATOM 40 CG GLU A 3 6.361 -9.046 3.811 1.00 0.00 C
|
| 51 |
+
ATOM 41 CD GLU A 3 5.759 -9.345 5.175 1.00 0.00 C
|
| 52 |
+
ATOM 42 OE1 GLU A 3 6.264 -8.814 6.190 1.00 0.00 O
|
| 53 |
+
ATOM 43 OE2 GLU A 3 4.776 -10.117 5.229 1.00 0.00 O
|
| 54 |
+
ATOM 44 H GLU A 3 4.446 -10.333 0.426 1.00 0.00 H
|
| 55 |
+
ATOM 45 HA GLU A 3 4.991 -7.790 1.774 1.00 0.00 H
|
| 56 |
+
ATOM 46 1HB GLU A 3 4.581 -9.918 3.030 1.00 0.00 H
|
| 57 |
+
ATOM 47 2HB GLU A 3 6.067 -10.578 2.360 1.00 0.00 H
|
| 58 |
+
ATOM 48 1HG GLU A 3 7.378 -9.435 3.786 1.00 0.00 H
|
| 59 |
+
ATOM 49 2HG GLU A 3 6.411 -7.967 3.673 1.00 0.00 H
|
| 60 |
+
ATOM 50 N ASN A 4 7.300 -8.920 -0.085 1.00 0.00 N
|
| 61 |
+
ATOM 51 CA ASN A 4 8.596 -8.660 -0.702 1.00 0.00 C
|
| 62 |
+
ATOM 52 C ASN A 4 8.592 -7.350 -1.485 1.00 0.00 C
|
| 63 |
+
ATOM 53 O ASN A 4 9.618 -6.674 -1.577 1.00 0.00 O
|
| 64 |
+
ATOM 54 CB ASN A 4 9.000 -9.822 -1.613 1.00 0.00 C
|
| 65 |
+
ATOM 55 CG ASN A 4 9.900 -10.824 -0.918 1.00 0.00 C
|
| 66 |
+
ATOM 56 OD1 ASN A 4 10.435 -10.553 0.161 1.00 0.00 O
|
| 67 |
+
ATOM 57 ND2 ASN A 4 10.074 -11.989 -1.530 1.00 0.00 N
|
| 68 |
+
ATOM 58 H ASN A 4 6.693 -9.618 -0.490 1.00 0.00 H
|
| 69 |
+
ATOM 59 HA ASN A 4 9.342 -8.561 0.088 1.00 0.00 H
|
| 70 |
+
ATOM 60 1HB ASN A 4 8.105 -10.338 -1.964 1.00 0.00 H
|
| 71 |
+
ATOM 61 2HB ASN A 4 9.519 -9.434 -2.490 1.00 0.00 H
|
| 72 |
+
ATOM 62 1HD2 ASN A 4 10.658 -12.689 -1.117 1.00 0.00 H
|
| 73 |
+
ATOM 63 2HD2 ASN A 4 9.622 -12.167 -2.403 1.00 0.00 H
|
| 74 |
+
ATOM 64 N LEU A 5 7.691 -7.146 -1.553 1.00 0.00 N
|
| 75 |
+
ATOM 65 CA LEU A 5 7.748 -5.902 -2.312 1.00 0.00 C
|
| 76 |
+
ATOM 66 C LEU A 5 8.001 -4.714 -1.389 1.00 0.00 C
|
| 77 |
+
ATOM 67 O LEU A 5 8.672 -3.754 -1.775 1.00 0.00 O
|
| 78 |
+
ATOM 68 CB LEU A 5 6.449 -5.689 -3.092 1.00 0.00 C
|
| 79 |
+
ATOM 69 CG LEU A 5 6.233 -6.590 -4.309 1.00 0.00 C
|
| 80 |
+
ATOM 70 CD1 LEU A 5 4.802 -6.459 -4.819 1.00 0.00 C
|
| 81 |
+
ATOM 71 CD2 LEU A 5 7.232 -6.252 -5.410 1.00 0.00 C
|
| 82 |
+
ATOM 72 H LEU A 5 6.792 -7.512 -1.275 1.00 0.00 H
|
| 83 |
+
ATOM 73 HA LEU A 5 8.573 -5.967 -3.021 1.00 0.00 H
|
| 84 |
+
ATOM 74 1HB LEU A 5 5.609 -5.847 -2.417 1.00 0.00 H
|
| 85 |
+
ATOM 75 2HB LEU A 5 6.419 -4.657 -3.442 1.00 0.00 H
|
| 86 |
+
ATOM 76 HG LEU A 5 6.367 -7.632 -4.018 1.00 0.00 H
|
| 87 |
+
ATOM 77 1HD1 LEU A 5 4.664 -7.106 -5.685 1.00 0.00 H
|
| 88 |
+
ATOM 78 2HD1 LEU A 5 4.107 -6.753 -4.032 1.00 0.00 H
|
| 89 |
+
ATOM 79 3HD1 LEU A 5 4.611 -5.425 -5.105 1.00 0.00 H
|
| 90 |
+
ATOM 80 1HD2 LEU A 5 7.063 -6.904 -6.267 1.00 0.00 H
|
| 91 |
+
ATOM 81 2HD2 LEU A 5 7.102 -5.213 -5.713 1.00 0.00 H
|
| 92 |
+
ATOM 82 3HD2 LEU A 5 8.246 -6.397 -5.038 1.00 0.00 H
|
| 93 |
+
ATOM 83 N ARG A 6 7.623 -5.074 -0.137 1.00 0.00 N
|
| 94 |
+
ATOM 84 CA ARG A 6 7.805 -3.950 0.776 1.00 0.00 C
|
| 95 |
+
ATOM 85 C ARG A 6 8.896 -4.246 1.799 1.00 0.00 C
|
| 96 |
+
ATOM 86 O ARG A 6 9.620 -3.342 2.222 1.00 0.00 O
|
| 97 |
+
ATOM 87 CB ARG A 6 6.493 -3.619 1.490 1.00 0.00 C
|
| 98 |
+
ATOM 88 CG ARG A 6 5.435 -3.009 0.584 1.00 0.00 C
|
| 99 |
+
ATOM 89 CD ARG A 6 4.208 -2.566 1.369 1.00 0.00 C
|
| 100 |
+
ATOM 90 NE ARG A 6 3.310 -3.684 1.641 1.00 0.00 N
|
| 101 |
+
ATOM 91 CZ ARG A 6 2.155 -3.588 2.295 1.00 0.00 C
|
| 102 |
+
ATOM 92 NH1 ARG A 6 1.734 -2.416 2.757 1.00 0.00 N
|
| 103 |
+
ATOM 93 NH2 ARG A 6 1.416 -4.670 2.487 1.00 0.00 N
|
| 104 |
+
ATOM 94 H ARG A 6 7.261 -5.946 0.222 1.00 0.00 H
|
| 105 |
+
ATOM 95 HA ARG A 6 8.114 -3.080 0.196 1.00 0.00 H
|
| 106 |
+
ATOM 96 1HB ARG A 6 6.080 -4.525 1.930 1.00 0.00 H
|
| 107 |
+
ATOM 97 2HB ARG A 6 6.688 -2.919 2.303 1.00 0.00 H
|
| 108 |
+
ATOM 98 1HG ARG A 6 5.849 -2.138 0.076 1.00 0.00 H
|
| 109 |
+
ATOM 99 2HG ARG A 6 5.121 -3.746 -0.156 1.00 0.00 H
|
| 110 |
+
ATOM 100 1HD ARG A 6 4.520 -2.137 2.321 1.00 0.00 H
|
| 111 |
+
ATOM 101 2HD ARG A 6 3.661 -1.818 0.797 1.00 0.00 H
|
| 112 |
+
ATOM 102 HE ARG A 6 3.584 -4.599 1.309 1.00 0.00 H
|
| 113 |
+
ATOM 103 1HH1 ARG A 6 2.292 -1.586 2.613 1.00 0.00 H
|
| 114 |
+
ATOM 104 2HH1 ARG A 6 0.856 -2.354 3.252 1.00 0.00 H
|
| 115 |
+
ATOM 105 1HH2 ARG A 6 1.730 -5.565 2.137 1.00 0.00 H
|
| 116 |
+
ATOM 106 2HH2 ARG A 6 0.540 -4.601 2.982 1.00 0.00 H
|
| 117 |
+
ATOM 107 N ARG A 7 9.205 -5.597 1.876 1.00 0.00 N
|
| 118 |
+
ATOM 108 CA ARG A 7 10.289 -6.109 2.708 1.00 0.00 C
|
| 119 |
+
ATOM 109 C ARG A 7 10.194 -7.624 2.860 1.00 0.00 C
|
| 120 |
+
ATOM 110 O ARG A 7 9.182 -8.227 2.496 1.00 0.00 O
|
| 121 |
+
ATOM 111 CB ARG A 7 10.272 -5.443 4.085 1.00 0.00 C
|
| 122 |
+
ATOM 112 CG ARG A 7 9.047 -5.781 4.918 1.00 0.00 C
|
| 123 |
+
ATOM 113 CD ARG A 7 9.086 -5.103 6.281 1.00 0.00 C
|
| 124 |
+
ATOM 114 NE ARG A 7 9.984 -5.796 7.201 1.00 0.00 N
|
| 125 |
+
ATOM 115 CZ ARG A 7 10.235 -5.410 8.449 1.00 0.00 C
|
| 126 |
+
ATOM 116 NH1 ARG A 7 9.658 -4.325 8.953 1.00 0.00 N
|
| 127 |
+
ATOM 117 NH2 ARG A 7 11.069 -6.115 9.200 1.00 0.00 N
|
| 128 |
+
ATOM 118 H ARG A 7 8.654 -6.246 1.332 1.00 0.00 H
|
| 129 |
+
ATOM 119 HA ARG A 7 11.237 -5.877 2.222 1.00 0.00 H
|
| 130 |
+
ATOM 120 1HB ARG A 7 11.156 -5.744 4.645 1.00 0.00 H
|
| 131 |
+
ATOM 121 2HB ARG A 7 10.313 -4.360 3.966 1.00 0.00 H
|
| 132 |
+
ATOM 122 1HG ARG A 7 8.149 -5.449 4.396 1.00 0.00 H
|
| 133 |
+
ATOM 123 2HG ARG A 7 8.999 -6.859 5.073 1.00 0.00 H
|
| 134 |
+
ATOM 124 1HD ARG A 7 9.436 -4.077 6.167 1.00 0.00 H
|
| 135 |
+
ATOM 125 2HD ARG A 7 8.086 -5.099 6.714 1.00 0.00 H
|
| 136 |
+
ATOM 126 HE ARG A 7 10.449 -6.629 6.866 1.00 0.00 H
|
| 137 |
+
ATOM 127 1HH1 ARG A 7 9.021 -3.783 8.387 1.00 0.00 H
|
| 138 |
+
ATOM 128 2HH1 ARG A 7 9.857 -4.042 9.902 1.00 0.00 H
|
| 139 |
+
ATOM 129 1HH2 ARG A 7 11.512 -6.942 8.824 1.00 0.00 H
|
| 140 |
+
ATOM 130 2HH2 ARG A 7 11.262 -5.826 10.147 1.00 0.00 H
|
| 141 |
+
ATOM 131 N ALA A 8 11.245 -8.351 3.388 1.00 0.00 N
|
| 142 |
+
ATOM 132 CA ALA A 8 11.474 -9.781 3.201 1.00 0.00 C
|
| 143 |
+
ATOM 133 C ALA A 8 10.498 -10.607 4.034 1.00 0.00 C
|
| 144 |
+
ATOM 134 O ALA A 8 10.385 -10.410 5.247 1.00 0.00 O
|
| 145 |
+
ATOM 135 CB ALA A 8 12.913 -10.141 3.563 1.00 0.00 C
|
| 146 |
+
ATOM 136 H ALA A 8 11.895 -7.818 3.948 1.00 0.00 H
|
| 147 |
+
ATOM 137 HA ALA A 8 11.305 -10.016 2.150 1.00 0.00 H
|
| 148 |
+
ATOM 138 1HB ALA A 8 13.068 -11.210 3.418 1.00 0.00 H
|
| 149 |
+
ATOM 139 2HB ALA A 8 13.599 -9.585 2.924 1.00 0.00 H
|
| 150 |
+
ATOM 140 3HB ALA A 8 13.101 -9.885 4.605 1.00 0.00 H
|
| 151 |
+
ATOM 141 N GLY A 9 9.396 -11.235 3.387 1.00 0.00 N
|
| 152 |
+
ATOM 142 CA GLY A 9 8.386 -12.229 3.714 1.00 0.00 C
|
| 153 |
+
ATOM 143 C GLY A 9 7.627 -12.730 2.499 1.00 0.00 C
|
| 154 |
+
ATOM 144 O GLY A 9 8.218 -12.955 1.441 1.00 0.00 O
|
| 155 |
+
ATOM 145 H GLY A 9 9.396 -10.817 2.467 1.00 0.00 H
|
| 156 |
+
ATOM 146 1HA GLY A 9 8.858 -13.079 4.206 1.00 0.00 H
|
| 157 |
+
ATOM 147 2HA GLY A 9 7.673 -11.805 4.420 1.00 0.00 H
|
| 158 |
+
ATOM 148 N THR A 10 6.528 -13.312 2.640 1.00 0.00 N
|
| 159 |
+
ATOM 149 CA THR A 10 5.774 -13.902 1.540 1.00 0.00 C
|
| 160 |
+
ATOM 150 C THR A 10 5.519 -12.870 0.445 1.00 0.00 C
|
| 161 |
+
ATOM 151 O THR A 10 5.766 -11.679 0.632 1.00 0.00 O
|
| 162 |
+
ATOM 152 CB THR A 10 4.432 -14.478 2.028 1.00 0.00 C
|
| 163 |
+
ATOM 153 OG1 THR A 10 3.602 -13.409 2.498 1.00 0.00 O
|
| 164 |
+
ATOM 154 CG2 THR A 10 4.642 -15.478 3.160 1.00 0.00 C
|
| 165 |
+
ATOM 155 H THR A 10 6.156 -13.367 3.577 1.00 0.00 H
|
| 166 |
+
ATOM 156 HA THR A 10 6.361 -14.717 1.116 1.00 0.00 H
|
| 167 |
+
ATOM 157 HB THR A 10 3.930 -14.981 1.202 1.00 0.00 H
|
| 168 |
+
ATOM 158 HG1 THR A 10 4.070 -12.576 2.403 1.00 0.00 H
|
| 169 |
+
ATOM 159 1HG2 THR A 10 3.678 -15.868 3.484 1.00 0.00 H
|
| 170 |
+
ATOM 160 2HG2 THR A 10 5.267 -16.299 2.809 1.00 0.00 H
|
| 171 |
+
ATOM 161 3HG2 THR A 10 5.132 -14.982 3.997 1.00 0.00 H
|
| 172 |
+
TER
|
| 173 |
+
score 68.349
|
| 174 |
+
silent_score 68.349
|
| 175 |
+
time 0
|
| 176 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_103_17_0001.pdb
ADDED
|
@@ -0,0 +1,162 @@
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N LYS A 1 C ASN A 10 1.30
|
| 11 |
+
ATOM 1 N LYS A 1 -11.492 -11.465 -5.483 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA LYS A 1 -11.951 -12.718 -6.074 1.00 0.00 C
|
| 13 |
+
ATOM 3 C LYS A 1 -11.218 -13.011 -7.381 1.00 0.00 C
|
| 14 |
+
ATOM 4 O LYS A 1 -11.713 -12.700 -8.465 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB LYS A 1 -13.460 -12.676 -6.318 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG LYS A 1 -14.286 -12.492 -5.054 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD LYS A 1 -15.777 -12.449 -5.362 1.00 0.00 C
|
| 18 |
+
ATOM 8 CE LYS A 1 -16.607 -12.297 -4.094 1.00 0.00 C
|
| 19 |
+
ATOM 9 NZ LYS A 1 -18.068 -12.214 -4.394 1.00 0.00 N
|
| 20 |
+
ATOM 10 H LYS A 1 -11.854 -10.592 -5.839 1.00 0.00 H
|
| 21 |
+
ATOM 11 HA LYS A 1 -11.734 -13.529 -5.378 1.00 0.00 H
|
| 22 |
+
ATOM 12 1HB LYS A 1 -13.696 -11.858 -6.999 1.00 0.00 H
|
| 23 |
+
ATOM 13 2HB LYS A 1 -13.777 -13.602 -6.798 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HG LYS A 1 -14.091 -13.317 -4.368 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HG LYS A 1 -14.000 -11.561 -4.565 1.00 0.00 H
|
| 26 |
+
ATOM 16 1HD LYS A 1 -15.988 -11.609 -6.025 1.00 0.00 H
|
| 27 |
+
ATOM 17 2HD LYS A 1 -16.071 -13.369 -5.866 1.00 0.00 H
|
| 28 |
+
ATOM 18 1HE LYS A 1 -16.429 -13.149 -3.439 1.00 0.00 H
|
| 29 |
+
ATOM 19 2HE LYS A 1 -16.304 -11.392 -3.567 1.00 0.00 H
|
| 30 |
+
ATOM 20 1HZ LYS A 1 -18.584 -12.114 -3.531 1.00 0.00 H
|
| 31 |
+
ATOM 21 2HZ LYS A 1 -18.246 -11.416 -4.987 1.00 0.00 H
|
| 32 |
+
ATOM 22 3HZ LYS A 1 -18.364 -13.056 -4.866 1.00 0.00 H
|
| 33 |
+
ATOM 23 N SER A 2 -10.274 -13.492 -7.260 1.00 0.00 N
|
| 34 |
+
ATOM 24 CA SER A 2 -9.563 -14.061 -8.400 1.00 0.00 C
|
| 35 |
+
ATOM 25 C SER A 2 -9.403 -15.571 -8.254 1.00 0.00 C
|
| 36 |
+
ATOM 26 O SER A 2 -9.639 -16.124 -7.178 1.00 0.00 O
|
| 37 |
+
ATOM 27 CB SER A 2 -8.189 -13.408 -8.556 1.00 0.00 C
|
| 38 |
+
ATOM 28 OG SER A 2 -7.360 -13.709 -7.448 1.00 0.00 O
|
| 39 |
+
ATOM 29 H SER A 2 -9.861 -13.557 -6.341 1.00 0.00 H
|
| 40 |
+
ATOM 30 HA SER A 2 -10.145 -13.868 -9.302 1.00 0.00 H
|
| 41 |
+
ATOM 31 1HB SER A 2 -7.720 -13.762 -9.474 1.00 0.00 H
|
| 42 |
+
ATOM 32 2HB SER A 2 -8.307 -12.329 -8.645 1.00 0.00 H
|
| 43 |
+
ATOM 33 HG SER A 2 -7.887 -14.261 -6.866 1.00 0.00 H
|
| 44 |
+
ATOM 34 N GLU A 3 -9.282 -16.340 -9.478 1.00 0.00 N
|
| 45 |
+
ATOM 35 CA GLU A 3 -9.095 -17.787 -9.494 1.00 0.00 C
|
| 46 |
+
ATOM 36 C GLU A 3 -8.044 -18.219 -8.475 1.00 0.00 C
|
| 47 |
+
ATOM 37 O GLU A 3 -6.919 -17.715 -8.484 1.00 0.00 O
|
| 48 |
+
ATOM 38 CB GLU A 3 -8.696 -18.262 -10.894 1.00 0.00 C
|
| 49 |
+
ATOM 39 CG GLU A 3 -8.664 -19.777 -11.043 1.00 0.00 C
|
| 50 |
+
ATOM 40 CD GLU A 3 -8.237 -20.234 -12.429 1.00 0.00 C
|
| 51 |
+
ATOM 41 OE1 GLU A 3 -8.051 -21.455 -12.634 1.00 0.00 O
|
| 52 |
+
ATOM 42 OE2 GLU A 3 -8.087 -19.364 -13.316 1.00 0.00 O
|
| 53 |
+
ATOM 43 H GLU A 3 -9.331 -15.841 -10.354 1.00 0.00 H
|
| 54 |
+
ATOM 44 HA GLU A 3 -10.039 -18.261 -9.222 1.00 0.00 H
|
| 55 |
+
ATOM 45 1HB GLU A 3 -9.397 -17.863 -11.627 1.00 0.00 H
|
| 56 |
+
ATOM 46 2HB GLU A 3 -7.708 -17.875 -11.142 1.00 0.00 H
|
| 57 |
+
ATOM 47 1HG GLU A 3 -7.970 -20.189 -10.311 1.00 0.00 H
|
| 58 |
+
ATOM 48 2HG GLU A 3 -9.655 -20.174 -10.827 1.00 0.00 H
|
| 59 |
+
ATOM 49 N GLY A 4 -8.474 -18.542 -7.416 1.00 0.00 N
|
| 60 |
+
ATOM 50 CA GLY A 4 -7.608 -19.058 -6.369 1.00 0.00 C
|
| 61 |
+
ATOM 51 C GLY A 4 -7.516 -18.140 -5.164 1.00 0.00 C
|
| 62 |
+
ATOM 52 O GLY A 4 -6.647 -18.317 -4.308 1.00 0.00 O
|
| 63 |
+
ATOM 53 H GLY A 4 -9.464 -18.457 -7.238 1.00 0.00 H
|
| 64 |
+
ATOM 54 1HA GLY A 4 -7.975 -20.030 -6.040 1.00 0.00 H
|
| 65 |
+
ATOM 55 2HA GLY A 4 -6.606 -19.211 -6.768 1.00 0.00 H
|
| 66 |
+
ATOM 56 N SER A 5 -8.389 -17.143 -5.164 1.00 0.00 N
|
| 67 |
+
ATOM 57 CA SER A 5 -8.365 -16.210 -4.042 1.00 0.00 C
|
| 68 |
+
ATOM 58 C SER A 5 -9.451 -16.542 -3.024 1.00 0.00 C
|
| 69 |
+
ATOM 59 O SER A 5 -10.587 -16.846 -3.397 1.00 0.00 O
|
| 70 |
+
ATOM 60 CB SER A 5 -8.539 -14.773 -4.535 1.00 0.00 C
|
| 71 |
+
ATOM 61 OG SER A 5 -8.481 -13.859 -3.454 1.00 0.00 O
|
| 72 |
+
ATOM 62 H SER A 5 -9.063 -17.006 -5.903 1.00 0.00 H
|
| 73 |
+
ATOM 63 HA SER A 5 -7.398 -16.292 -3.544 1.00 0.00 H
|
| 74 |
+
ATOM 64 1HB SER A 5 -7.757 -14.539 -5.257 1.00 0.00 H
|
| 75 |
+
ATOM 65 2HB SER A 5 -9.496 -14.677 -5.047 1.00 0.00 H
|
| 76 |
+
ATOM 66 HG SER A 5 -8.343 -14.390 -2.666 1.00 0.00 H
|
| 77 |
+
ATOM 67 N GLN A 6 -9.030 -16.838 -1.860 1.00 0.00 N
|
| 78 |
+
ATOM 68 CA GLN A 6 -9.911 -17.071 -0.720 1.00 0.00 C
|
| 79 |
+
ATOM 69 C GLN A 6 -10.222 -15.768 0.011 1.00 0.00 C
|
| 80 |
+
ATOM 70 O GLN A 6 -10.942 -15.768 1.012 1.00 0.00 O
|
| 81 |
+
ATOM 71 CB GLN A 6 -9.285 -18.078 0.246 1.00 0.00 C
|
| 82 |
+
ATOM 72 CG GLN A 6 -9.009 -19.440 -0.378 1.00 0.00 C
|
| 83 |
+
ATOM 73 CD GLN A 6 -10.259 -20.093 -0.938 1.00 0.00 C
|
| 84 |
+
ATOM 74 OE1 GLN A 6 -11.286 -20.183 -0.258 1.00 0.00 O
|
| 85 |
+
ATOM 75 NE2 GLN A 6 -10.181 -20.553 -2.182 1.00 0.00 N
|
| 86 |
+
ATOM 76 H GLN A 6 -8.031 -16.912 -1.733 1.00 0.00 H
|
| 87 |
+
ATOM 77 HA GLN A 6 -10.852 -17.481 -1.088 1.00 0.00 H
|
| 88 |
+
ATOM 78 1HB GLN A 6 -8.344 -17.681 0.626 1.00 0.00 H
|
| 89 |
+
ATOM 79 2HB GLN A 6 -9.947 -18.223 1.100 1.00 0.00 H
|
| 90 |
+
ATOM 80 1HG GLN A 6 -8.296 -19.317 -1.194 1.00 0.00 H
|
| 91 |
+
ATOM 81 2HG GLN A 6 -8.594 -20.100 0.384 1.00 0.00 H
|
| 92 |
+
ATOM 82 1HE2 GLN A 6 -10.975 -20.994 -2.604 1.00 0.00 H
|
| 93 |
+
ATOM 83 2HE2 GLN A 6 -9.329 -20.459 -2.698 1.00 0.00 H
|
| 94 |
+
ATOM 84 N ASP A 7 -9.382 -14.847 -0.431 1.00 0.00 N
|
| 95 |
+
ATOM 85 CA ASP A 7 -9.647 -13.519 0.113 1.00 0.00 C
|
| 96 |
+
ATOM 86 C ASP A 7 -11.003 -12.994 -0.355 1.00 0.00 C
|
| 97 |
+
ATOM 87 O ASP A 7 -11.257 -12.900 -1.557 1.00 0.00 O
|
| 98 |
+
ATOM 88 CB ASP A 7 -8.538 -12.543 -0.289 1.00 0.00 C
|
| 99 |
+
ATOM 89 CG ASP A 7 -7.530 -12.301 0.821 1.00 0.00 C
|
| 100 |
+
ATOM 90 OD1 ASP A 7 -7.942 -12.059 1.976 1.00 0.00 O
|
| 101 |
+
ATOM 91 OD2 ASP A 7 -6.314 -12.350 0.537 1.00 0.00 O
|
| 102 |
+
ATOM 92 H ASP A 7 -8.615 -14.970 -1.076 1.00 0.00 H
|
| 103 |
+
ATOM 93 HA ASP A 7 -9.671 -13.589 1.201 1.00 0.00 H
|
| 104 |
+
ATOM 94 1HB ASP A 7 -8.010 -12.931 -1.160 1.00 0.00 H
|
| 105 |
+
ATOM 95 2HB ASP A 7 -8.980 -11.587 -0.573 1.00 0.00 H
|
| 106 |
+
ATOM 96 N PRO A 8 -11.997 -12.475 0.633 1.00 0.00 N
|
| 107 |
+
ATOM 97 CA PRO A 8 -13.345 -12.048 0.249 1.00 0.00 C
|
| 108 |
+
ATOM 98 C PRO A 8 -13.359 -10.685 -0.438 1.00 0.00 C
|
| 109 |
+
ATOM 99 O PRO A 8 -14.334 -10.338 -1.109 1.00 0.00 O
|
| 110 |
+
ATOM 100 CB PRO A 8 -14.091 -11.994 1.585 1.00 0.00 C
|
| 111 |
+
ATOM 101 CG PRO A 8 -13.017 -11.897 2.619 1.00 0.00 C
|
| 112 |
+
ATOM 102 CD PRO A 8 -11.764 -12.514 2.066 1.00 0.00 C
|
| 113 |
+
ATOM 103 HA PRO A 8 -13.788 -12.804 -0.416 1.00 0.00 H
|
| 114 |
+
ATOM 104 1HB PRO A 8 -14.771 -11.130 1.601 1.00 0.00 H
|
| 115 |
+
ATOM 105 2HB PRO A 8 -14.712 -12.894 1.706 1.00 0.00 H
|
| 116 |
+
ATOM 106 1HG PRO A 8 -12.843 -10.845 2.888 1.00 0.00 H
|
| 117 |
+
ATOM 107 2HG PRO A 8 -13.328 -12.413 3.539 1.00 0.00 H
|
| 118 |
+
ATOM 108 1HD PRO A 8 -10.895 -11.905 2.357 1.00 0.00 H
|
| 119 |
+
ATOM 109 2HD PRO A 8 -11.662 -13.542 2.445 1.00 0.00 H
|
| 120 |
+
ATOM 110 N ARG A 9 -12.424 -9.989 -0.276 1.00 0.00 N
|
| 121 |
+
ATOM 111 CA ARG A 9 -12.322 -8.654 -0.858 1.00 0.00 C
|
| 122 |
+
ATOM 112 C ARG A 9 -11.646 -8.703 -2.224 1.00 0.00 C
|
| 123 |
+
ATOM 113 O ARG A 9 -11.719 -7.742 -2.993 1.00 0.00 O
|
| 124 |
+
ATOM 114 CB ARG A 9 -11.550 -7.718 0.075 1.00 0.00 C
|
| 125 |
+
ATOM 115 CG ARG A 9 -12.248 -7.456 1.400 1.00 0.00 C
|
| 126 |
+
ATOM 116 CD ARG A 9 -11.495 -6.436 2.242 1.00 0.00 C
|
| 127 |
+
ATOM 117 NE ARG A 9 -10.143 -6.890 2.556 1.00 0.00 N
|
| 128 |
+
ATOM 118 CZ ARG A 9 -9.239 -6.177 3.223 1.00 0.00 C
|
| 129 |
+
ATOM 119 NH1 ARG A 9 -9.527 -4.956 3.660 1.00 0.00 N
|
| 130 |
+
ATOM 120 NH2 ARG A 9 -8.039 -6.687 3.454 1.00 0.00 N
|
| 131 |
+
ATOM 121 H ARG A 9 -11.664 -10.338 0.291 1.00 0.00 H
|
| 132 |
+
ATOM 122 HA ARG A 9 -13.329 -8.258 -0.993 1.00 0.00 H
|
| 133 |
+
ATOM 123 1HB ARG A 9 -10.570 -8.143 0.286 1.00 0.00 H
|
| 134 |
+
ATOM 124 2HB ARG A 9 -11.392 -6.760 -0.420 1.00 0.00 H
|
| 135 |
+
ATOM 125 1HG ARG A 9 -13.251 -7.072 1.213 1.00 0.00 H
|
| 136 |
+
ATOM 126 2HG ARG A 9 -12.315 -8.386 1.966 1.00 0.00 H
|
| 137 |
+
ATOM 127 1HD ARG A 9 -11.423 -5.496 1.696 1.00 0.00 H
|
| 138 |
+
ATOM 128 2HD ARG A 9 -12.028 -6.272 3.178 1.00 0.00 H
|
| 139 |
+
ATOM 129 HE ARG A 9 -9.873 -7.813 2.244 1.00 0.00 H
|
| 140 |
+
ATOM 130 1HH1 ARG A 9 -10.440 -4.560 3.487 1.00 0.00 H
|
| 141 |
+
ATOM 131 2HH1 ARG A 9 -8.833 -4.424 4.165 1.00 0.00 H
|
| 142 |
+
ATOM 132 1HH2 ARG A 9 -7.812 -7.615 3.124 1.00 0.00 H
|
| 143 |
+
ATOM 133 2HH2 ARG A 9 -7.351 -6.149 3.960 1.00 0.00 H
|
| 144 |
+
ATOM 134 N ASN A 10 -10.918 -10.018 -2.575 1.00 0.00 N
|
| 145 |
+
ATOM 135 CA ASN A 10 -10.202 -10.223 -3.830 1.00 0.00 C
|
| 146 |
+
ATOM 136 C ASN A 10 -10.630 -11.517 -4.515 1.00 0.00 C
|
| 147 |
+
ATOM 137 O ASN A 10 -10.168 -12.601 -4.159 1.00 0.00 O
|
| 148 |
+
ATOM 138 CB ASN A 10 -8.691 -10.222 -3.591 1.00 0.00 C
|
| 149 |
+
ATOM 139 CG ASN A 10 -8.019 -8.963 -4.104 1.00 0.00 C
|
| 150 |
+
ATOM 140 OD1 ASN A 10 -8.646 -7.903 -4.195 1.00 0.00 O
|
| 151 |
+
ATOM 141 ND2 ASN A 10 -6.740 -9.068 -4.442 1.00 0.00 N
|
| 152 |
+
ATOM 142 H ASN A 10 -10.945 -10.765 -1.896 1.00 0.00 H
|
| 153 |
+
ATOM 143 HA ASN A 10 -10.448 -9.404 -4.507 1.00 0.00 H
|
| 154 |
+
ATOM 144 1HB ASN A 10 -8.491 -10.316 -2.523 1.00 0.00 H
|
| 155 |
+
ATOM 145 2HB ASN A 10 -8.244 -11.085 -4.085 1.00 0.00 H
|
| 156 |
+
ATOM 146 1HD2 ASN A 10 -6.246 -8.269 -4.787 1.00 0.00 H
|
| 157 |
+
ATOM 147 2HD2 ASN A 10 -6.270 -9.945 -4.352 1.00 0.00 H
|
| 158 |
+
TER
|
| 159 |
+
score 44.303
|
| 160 |
+
silent_score 44.303
|
| 161 |
+
time 0
|
| 162 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_103_188_0001.pdb
ADDED
|
@@ -0,0 +1,165 @@
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
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|
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|
|
|
|
|
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|
|
|
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|
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|
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|
|
|
|
|
|
|
|
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|
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|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N ARG A 1 C GLY A 10 1.25
|
| 11 |
+
ATOM 1 N ARG A 1 -5.988 -4.216 -11.477 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ARG A 1 -5.663 -3.185 -12.457 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ARG A 1 -4.322 -3.469 -13.125 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ARG A 1 -3.485 -4.187 -12.578 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ARG A 1 -5.637 -1.804 -11.798 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG ARG A 1 -4.543 -1.639 -10.755 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD ARG A 1 -4.559 -0.249 -10.137 1.00 0.00 C
|
| 18 |
+
ATOM 8 NE ARG A 1 -3.621 -0.144 -9.023 1.00 0.00 N
|
| 19 |
+
ATOM 9 CZ ARG A 1 -2.376 0.316 -9.120 1.00 0.00 C
|
| 20 |
+
ATOM 10 NH1 ARG A 1 -1.893 0.723 -10.289 1.00 0.00 N
|
| 21 |
+
ATOM 11 NH2 ARG A 1 -1.608 0.368 -8.042 1.00 0.00 N
|
| 22 |
+
ATOM 12 H ARG A 1 -5.278 -4.515 -10.824 1.00 0.00 H
|
| 23 |
+
ATOM 13 HA ARG A 1 -6.433 -3.187 -13.229 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HB ARG A 1 -5.496 -1.040 -12.561 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HB ARG A 1 -6.596 -1.612 -11.317 1.00 0.00 H
|
| 26 |
+
ATOM 16 1HG ARG A 1 -4.686 -2.370 -9.959 1.00 0.00 H
|
| 27 |
+
ATOM 17 2HG ARG A 1 -3.569 -1.796 -11.221 1.00 0.00 H
|
| 28 |
+
ATOM 18 1HD ARG A 1 -4.281 0.487 -10.890 1.00 0.00 H
|
| 29 |
+
ATOM 19 2HD ARG A 1 -5.559 -0.028 -9.766 1.00 0.00 H
|
| 30 |
+
ATOM 20 HE ARG A 1 -3.939 -0.442 -8.111 1.00 0.00 H
|
| 31 |
+
ATOM 21 1HH1 ARG A 1 -2.472 0.685 -11.116 1.00 0.00 H
|
| 32 |
+
ATOM 22 2HH1 ARG A 1 -0.947 1.070 -10.351 1.00 0.00 H
|
| 33 |
+
ATOM 23 1HH2 ARG A 1 -1.968 0.059 -7.149 1.00 0.00 H
|
| 34 |
+
ATOM 24 2HH2 ARG A 1 -0.663 0.716 -8.112 1.00 0.00 H
|
| 35 |
+
ATOM 25 N MET A 2 -4.269 -2.848 -14.278 1.00 0.00 N
|
| 36 |
+
ATOM 26 CA MET A 2 -3.095 -3.086 -15.114 1.00 0.00 C
|
| 37 |
+
ATOM 27 C MET A 2 -2.095 -1.942 -14.985 1.00 0.00 C
|
| 38 |
+
ATOM 28 O MET A 2 -2.479 -0.771 -15.005 1.00 0.00 O
|
| 39 |
+
ATOM 29 CB MET A 2 -3.503 -3.262 -16.577 1.00 0.00 C
|
| 40 |
+
ATOM 30 CG MET A 2 -2.414 -3.866 -17.449 1.00 0.00 C
|
| 41 |
+
ATOM 31 SD MET A 2 -2.932 -4.041 -19.201 1.00 0.00 S
|
| 42 |
+
ATOM 32 CE MET A 2 -1.310 -4.066 -20.013 1.00 0.00 C
|
| 43 |
+
ATOM 33 H MET A 2 -4.990 -2.223 -14.609 1.00 0.00 H
|
| 44 |
+
ATOM 34 HA MET A 2 -2.610 -4.002 -14.776 1.00 0.00 H
|
| 45 |
+
ATOM 35 1HB MET A 2 -4.380 -3.905 -16.635 1.00 0.00 H
|
| 46 |
+
ATOM 36 2HB MET A 2 -3.778 -2.294 -16.997 1.00 0.00 H
|
| 47 |
+
ATOM 37 1HG MET A 2 -1.527 -3.235 -17.412 1.00 0.00 H
|
| 48 |
+
ATOM 38 2HG MET A 2 -2.147 -4.851 -17.068 1.00 0.00 H
|
| 49 |
+
ATOM 39 1HE MET A 2 -1.444 -4.168 -21.090 1.00 0.00 H
|
| 50 |
+
ATOM 40 2HE MET A 2 -0.781 -3.136 -19.799 1.00 0.00 H
|
| 51 |
+
ATOM 41 3HE MET A 2 -0.728 -4.909 -19.638 1.00 0.00 H
|
| 52 |
+
ATOM 42 N VAL A 3 -0.783 -2.395 -14.678 1.00 0.00 N
|
| 53 |
+
ATOM 43 CA VAL A 3 0.291 -1.421 -14.836 1.00 0.00 C
|
| 54 |
+
ATOM 44 C VAL A 3 1.462 -2.058 -15.580 1.00 0.00 C
|
| 55 |
+
ATOM 45 O VAL A 3 1.857 -3.187 -15.278 1.00 0.00 O
|
| 56 |
+
ATOM 46 CB VAL A 3 0.763 -0.871 -13.471 1.00 0.00 C
|
| 57 |
+
ATOM 47 CG1 VAL A 3 1.947 0.077 -13.651 1.00 0.00 C
|
| 58 |
+
ATOM 48 CG2 VAL A 3 -0.387 -0.165 -12.754 1.00 0.00 C
|
| 59 |
+
ATOM 49 H VAL A 3 -0.558 -3.329 -14.365 1.00 0.00 H
|
| 60 |
+
ATOM 50 HA VAL A 3 -0.084 -0.585 -15.427 1.00 0.00 H
|
| 61 |
+
ATOM 51 HB VAL A 3 1.114 -1.701 -12.857 1.00 0.00 H
|
| 62 |
+
ATOM 52 1HG1 VAL A 3 2.264 0.453 -12.678 1.00 0.00 H
|
| 63 |
+
ATOM 53 2HG1 VAL A 3 2.773 -0.458 -14.119 1.00 0.00 H
|
| 64 |
+
ATOM 54 3HG1 VAL A 3 1.650 0.914 -14.283 1.00 0.00 H
|
| 65 |
+
ATOM 55 1HG2 VAL A 3 -0.038 0.216 -11.794 1.00 0.00 H
|
| 66 |
+
ATOM 56 2HG2 VAL A 3 -0.743 0.664 -13.366 1.00 0.00 H
|
| 67 |
+
ATOM 57 3HG2 VAL A 3 -1.201 -0.871 -12.590 1.00 0.00 H
|
| 68 |
+
ATOM 58 N ALA A 4 1.825 -1.237 -16.410 1.00 0.00 N
|
| 69 |
+
ATOM 59 CA ALA A 4 2.738 -1.722 -17.442 1.00 0.00 C
|
| 70 |
+
ATOM 60 C ALA A 4 2.799 -3.247 -17.446 1.00 0.00 C
|
| 71 |
+
ATOM 61 O ALA A 4 2.618 -3.885 -16.406 1.00 0.00 O
|
| 72 |
+
ATOM 62 CB ALA A 4 4.133 -1.137 -17.236 1.00 0.00 C
|
| 73 |
+
ATOM 63 H ALA A 4 1.538 -0.269 -16.423 1.00 0.00 H
|
| 74 |
+
ATOM 64 HA ALA A 4 2.358 -1.396 -18.410 1.00 0.00 H
|
| 75 |
+
ATOM 65 1HB ALA A 4 4.802 -1.508 -18.013 1.00 0.00 H
|
| 76 |
+
ATOM 66 2HB ALA A 4 4.083 -0.049 -17.289 1.00 0.00 H
|
| 77 |
+
ATOM 67 3HB ALA A 4 4.512 -1.435 -16.260 1.00 0.00 H
|
| 78 |
+
ATOM 68 N ALA A 5 2.515 -3.764 -18.504 1.00 0.00 N
|
| 79 |
+
ATOM 69 CA ALA A 5 2.159 -5.122 -18.906 1.00 0.00 C
|
| 80 |
+
ATOM 70 C ALA A 5 2.130 -6.060 -17.704 1.00 0.00 C
|
| 81 |
+
ATOM 71 O ALA A 5 2.328 -7.269 -17.847 1.00 0.00 O
|
| 82 |
+
ATOM 72 CB ALA A 5 3.137 -5.639 -19.958 1.00 0.00 C
|
| 83 |
+
ATOM 73 H ALA A 5 2.555 -3.038 -19.205 1.00 0.00 H
|
| 84 |
+
ATOM 74 HA ALA A 5 1.158 -5.096 -19.337 1.00 0.00 H
|
| 85 |
+
ATOM 75 1HB ALA A 5 2.858 -6.652 -20.247 1.00 0.00 H
|
| 86 |
+
ATOM 76 2HB ALA A 5 3.106 -4.990 -20.833 1.00 0.00 H
|
| 87 |
+
ATOM 77 3HB ALA A 5 4.145 -5.644 -19.546 1.00 0.00 H
|
| 88 |
+
ATOM 78 N VAL A 6 2.128 -5.602 -16.557 1.00 0.00 N
|
| 89 |
+
ATOM 79 CA VAL A 6 1.971 -6.472 -15.397 1.00 0.00 C
|
| 90 |
+
ATOM 80 C VAL A 6 0.618 -6.216 -14.738 1.00 0.00 C
|
| 91 |
+
ATOM 81 O VAL A 6 0.170 -5.070 -14.650 1.00 0.00 O
|
| 92 |
+
ATOM 82 CB VAL A 6 3.110 -6.265 -14.373 1.00 0.00 C
|
| 93 |
+
ATOM 83 CG1 VAL A 6 3.166 -7.427 -13.384 1.00 0.00 C
|
| 94 |
+
ATOM 84 CG2 VAL A 6 4.449 -6.105 -15.091 1.00 0.00 C
|
| 95 |
+
ATOM 85 H VAL A 6 2.237 -4.608 -16.415 1.00 0.00 H
|
| 96 |
+
ATOM 86 HA VAL A 6 2.003 -7.508 -15.735 1.00 0.00 H
|
| 97 |
+
ATOM 87 HB VAL A 6 2.904 -5.366 -13.791 1.00 0.00 H
|
| 98 |
+
ATOM 88 1HG1 VAL A 6 3.975 -7.260 -12.672 1.00 0.00 H
|
| 99 |
+
ATOM 89 2HG1 VAL A 6 2.220 -7.494 -12.848 1.00 0.00 H
|
| 100 |
+
ATOM 90 3HG1 VAL A 6 3.345 -8.356 -13.924 1.00 0.00 H
|
| 101 |
+
ATOM 91 1HG2 VAL A 6 5.240 -5.959 -14.356 1.00 0.00 H
|
| 102 |
+
ATOM 92 2HG2 VAL A 6 4.657 -7.001 -15.677 1.00 0.00 H
|
| 103 |
+
ATOM 93 3HG2 VAL A 6 4.406 -5.240 -15.753 1.00 0.00 H
|
| 104 |
+
ATOM 94 N TRP A 7 -0.142 -7.292 -14.261 1.00 0.00 N
|
| 105 |
+
ATOM 95 CA TRP A 7 -1.432 -7.299 -13.581 1.00 0.00 C
|
| 106 |
+
ATOM 96 C TRP A 7 -1.250 -7.312 -12.067 1.00 0.00 C
|
| 107 |
+
ATOM 97 O TRP A 7 -0.494 -8.128 -11.534 1.00 0.00 O
|
| 108 |
+
ATOM 98 CB TRP A 7 -2.265 -8.507 -14.017 1.00 0.00 C
|
| 109 |
+
ATOM 99 CG TRP A 7 -3.730 -8.374 -13.729 1.00 0.00 C
|
| 110 |
+
ATOM 100 CD1 TRP A 7 -4.364 -8.634 -12.546 1.00 0.00 C
|
| 111 |
+
ATOM 101 CD2 TRP A 7 -4.746 -7.952 -14.644 1.00 0.00 C
|
| 112 |
+
ATOM 102 NE1 TRP A 7 -5.714 -8.399 -12.671 1.00 0.00 N
|
| 113 |
+
ATOM 103 CE2 TRP A 7 -5.974 -7.980 -13.947 1.00 0.00 C
|
| 114 |
+
ATOM 104 CE3 TRP A 7 -4.736 -7.553 -15.988 1.00 0.00 C
|
| 115 |
+
ATOM 105 CZ2 TRP A 7 -7.182 -7.622 -14.550 1.00 0.00 C
|
| 116 |
+
ATOM 106 CZ3 TRP A 7 -5.940 -7.197 -16.585 1.00 0.00 C
|
| 117 |
+
ATOM 107 CH2 TRP A 7 -7.145 -7.235 -15.865 1.00 0.00 C
|
| 118 |
+
ATOM 108 H TRP A 7 0.323 -8.170 -14.443 1.00 0.00 H
|
| 119 |
+
ATOM 109 HA TRP A 7 -1.970 -6.391 -13.851 1.00 0.00 H
|
| 120 |
+
ATOM 110 1HB TRP A 7 -2.144 -8.665 -15.089 1.00 0.00 H
|
| 121 |
+
ATOM 111 2HB TRP A 7 -1.901 -9.401 -13.512 1.00 0.00 H
|
| 122 |
+
ATOM 112 HD1 TRP A 7 -3.872 -8.977 -11.638 1.00 0.00 H
|
| 123 |
+
ATOM 113 HE1 TRP A 7 -6.402 -8.517 -11.941 1.00 0.00 H
|
| 124 |
+
ATOM 114 HE3 TRP A 7 -3.804 -7.520 -16.552 1.00 0.00 H
|
| 125 |
+
ATOM 115 HZ2 TRP A 7 -8.128 -7.642 -14.009 1.00 0.00 H
|
| 126 |
+
ATOM 116 HZ3 TRP A 7 -5.925 -6.887 -17.630 1.00 0.00 H
|
| 127 |
+
ATOM 117 HH2 TRP A 7 -8.071 -6.951 -16.366 1.00 0.00 H
|
| 128 |
+
ATOM 118 N THR A 8 -1.852 -6.199 -11.578 1.00 0.00 N
|
| 129 |
+
ATOM 119 CA THR A 8 -1.859 -6.163 -10.120 1.00 0.00 C
|
| 130 |
+
ATOM 120 C THR A 8 -3.228 -5.738 -9.596 1.00 0.00 C
|
| 131 |
+
ATOM 121 O THR A 8 -4.008 -5.113 -10.318 1.00 0.00 O
|
| 132 |
+
ATOM 122 CB THR A 8 -0.780 -5.205 -9.580 1.00 0.00 C
|
| 133 |
+
ATOM 123 OG1 THR A 8 -1.230 -3.853 -9.733 1.00 0.00 O
|
| 134 |
+
ATOM 124 CG2 THR A 8 0.535 -5.379 -10.332 1.00 0.00 C
|
| 135 |
+
ATOM 125 H THR A 8 -2.272 -5.437 -12.091 1.00 0.00 H
|
| 136 |
+
ATOM 126 HA THR A 8 -1.644 -7.165 -9.748 1.00 0.00 H
|
| 137 |
+
ATOM 127 HB THR A 8 -0.611 -5.407 -8.523 1.00 0.00 H
|
| 138 |
+
ATOM 128 HG1 THR A 8 -2.101 -3.850 -10.137 1.00 0.00 H
|
| 139 |
+
ATOM 129 1HG2 THR A 8 1.278 -4.691 -9.930 1.00 0.00 H
|
| 140 |
+
ATOM 130 2HG2 THR A 8 0.888 -6.403 -10.215 1.00 0.00 H
|
| 141 |
+
ATOM 131 3HG2 THR A 8 0.380 -5.167 -11.389 1.00 0.00 H
|
| 142 |
+
ATOM 132 N ASP A 9 -3.531 -6.160 -8.443 1.00 0.00 N
|
| 143 |
+
ATOM 133 CA ASP A 9 -4.797 -6.057 -7.725 1.00 0.00 C
|
| 144 |
+
ATOM 134 C ASP A 9 -5.903 -5.525 -8.635 1.00 0.00 C
|
| 145 |
+
ATOM 135 O ASP A 9 -6.613 -4.585 -8.273 1.00 0.00 O
|
| 146 |
+
ATOM 136 CB ASP A 9 -4.647 -5.156 -6.498 1.00 0.00 C
|
| 147 |
+
ATOM 137 CG ASP A 9 -3.684 -5.715 -5.466 1.00 0.00 C
|
| 148 |
+
ATOM 138 OD1 ASP A 9 -3.615 -6.953 -5.303 1.00 0.00 O
|
| 149 |
+
ATOM 139 OD2 ASP A 9 -2.989 -4.911 -4.807 1.00 0.00 O
|
| 150 |
+
ATOM 140 H ASP A 9 -2.751 -6.626 -8.001 1.00 0.00 H
|
| 151 |
+
ATOM 141 HA ASP A 9 -5.088 -7.054 -7.391 1.00 0.00 H
|
| 152 |
+
ATOM 142 1HB ASP A 9 -4.292 -4.173 -6.809 1.00 0.00 H
|
| 153 |
+
ATOM 143 2HB ASP A 9 -5.621 -5.018 -6.027 1.00 0.00 H
|
| 154 |
+
ATOM 144 N GLY A 10 -6.188 -6.090 -9.594 1.00 0.00 N
|
| 155 |
+
ATOM 145 CA GLY A 10 -7.334 -5.864 -10.460 1.00 0.00 C
|
| 156 |
+
ATOM 146 C GLY A 10 -7.126 -4.726 -11.441 1.00 0.00 C
|
| 157 |
+
ATOM 147 O GLY A 10 -8.047 -4.337 -12.160 1.00 0.00 O
|
| 158 |
+
ATOM 148 H GLY A 10 -5.534 -6.824 -9.825 1.00 0.00 H
|
| 159 |
+
ATOM 149 1HA GLY A 10 -7.551 -6.773 -11.021 1.00 0.00 H
|
| 160 |
+
ATOM 150 2HA GLY A 10 -8.211 -5.645 -9.852 1.00 0.00 H
|
| 161 |
+
TER
|
| 162 |
+
score 232.534
|
| 163 |
+
silent_score 232.534
|
| 164 |
+
time 0
|
| 165 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_103_201_0001.pdb
ADDED
|
@@ -0,0 +1,170 @@
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N ALA A 1 C PHE A 10 1.14
|
| 11 |
+
ATOM 1 N ALA A 1 11.372 -2.487 -3.607 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ALA A 1 12.247 -2.307 -4.763 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ALA A 1 11.822 -3.209 -5.918 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ALA A 1 11.891 -2.817 -7.083 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ALA A 1 13.698 -2.585 -4.380 1.00 0.00 C
|
| 16 |
+
ATOM 6 H ALA A 1 11.765 -2.827 -2.741 1.00 0.00 H
|
| 17 |
+
ATOM 7 HA ALA A 1 12.162 -1.272 -5.094 1.00 0.00 H
|
| 18 |
+
ATOM 8 1HB ALA A 1 14.337 -2.447 -5.252 1.00 0.00 H
|
| 19 |
+
ATOM 9 2HB ALA A 1 14.005 -1.897 -3.592 1.00 0.00 H
|
| 20 |
+
ATOM 10 3HB ALA A 1 13.790 -3.609 -4.022 1.00 0.00 H
|
| 21 |
+
ATOM 11 N GLU A 2 11.439 -4.273 -5.571 1.00 0.00 N
|
| 22 |
+
ATOM 12 CA GLU A 2 10.766 -5.245 -6.426 1.00 0.00 C
|
| 23 |
+
ATOM 13 C GLU A 2 9.476 -5.746 -5.783 1.00 0.00 C
|
| 24 |
+
ATOM 14 O GLU A 2 9.446 -6.041 -4.587 1.00 0.00 O
|
| 25 |
+
ATOM 15 CB GLU A 2 11.692 -6.424 -6.734 1.00 0.00 C
|
| 26 |
+
ATOM 16 CG GLU A 2 11.118 -7.413 -7.738 1.00 0.00 C
|
| 27 |
+
ATOM 17 CD GLU A 2 12.078 -8.538 -8.090 1.00 0.00 C
|
| 28 |
+
ATOM 18 OE1 GLU A 2 11.634 -9.557 -8.666 1.00 0.00 O
|
| 29 |
+
ATOM 19 OE2 GLU A 2 13.284 -8.399 -7.786 1.00 0.00 O
|
| 30 |
+
ATOM 20 H GLU A 2 11.604 -4.502 -4.601 1.00 0.00 H
|
| 31 |
+
ATOM 21 HA GLU A 2 10.502 -4.756 -7.364 1.00 0.00 H
|
| 32 |
+
ATOM 22 1HB GLU A 2 12.637 -6.051 -7.128 1.00 0.00 H
|
| 33 |
+
ATOM 23 2HB GLU A 2 11.912 -6.964 -5.813 1.00 0.00 H
|
| 34 |
+
ATOM 24 1HG GLU A 2 10.209 -7.848 -7.324 1.00 0.00 H
|
| 35 |
+
ATOM 25 2HG GLU A 2 10.850 -6.877 -8.648 1.00 0.00 H
|
| 36 |
+
ATOM 26 N TRP A 3 8.430 -5.503 -6.280 1.00 0.00 N
|
| 37 |
+
ATOM 27 CA TRP A 3 7.267 -6.042 -5.583 1.00 0.00 C
|
| 38 |
+
ATOM 28 C TRP A 3 7.494 -7.497 -5.189 1.00 0.00 C
|
| 39 |
+
ATOM 29 O TRP A 3 7.737 -8.349 -6.047 1.00 0.00 O
|
| 40 |
+
ATOM 30 CB TRP A 3 6.015 -5.926 -6.457 1.00 0.00 C
|
| 41 |
+
ATOM 31 CG TRP A 3 4.763 -6.421 -5.796 1.00 0.00 C
|
| 42 |
+
ATOM 32 CD1 TRP A 3 4.140 -5.883 -4.704 1.00 0.00 C
|
| 43 |
+
ATOM 33 CD2 TRP A 3 3.985 -7.557 -6.184 1.00 0.00 C
|
| 44 |
+
ATOM 34 NE1 TRP A 3 3.020 -6.618 -4.390 1.00 0.00 N
|
| 45 |
+
ATOM 35 CE2 TRP A 3 2.902 -7.649 -5.282 1.00 0.00 C
|
| 46 |
+
ATOM 36 CE3 TRP A 3 4.097 -8.506 -7.208 1.00 0.00 C
|
| 47 |
+
ATOM 37 CZ2 TRP A 3 1.937 -8.655 -5.374 1.00 0.00 C
|
| 48 |
+
ATOM 38 CZ3 TRP A 3 3.136 -9.506 -7.298 1.00 0.00 C
|
| 49 |
+
ATOM 39 CH2 TRP A 3 2.071 -9.571 -6.385 1.00 0.00 C
|
| 50 |
+
ATOM 40 H TRP A 3 8.292 -4.966 -7.125 1.00 0.00 H
|
| 51 |
+
ATOM 41 HA TRP A 3 7.111 -5.463 -4.673 1.00 0.00 H
|
| 52 |
+
ATOM 42 1HB TRP A 3 5.861 -4.883 -6.736 1.00 0.00 H
|
| 53 |
+
ATOM 43 2HB TRP A 3 6.159 -6.493 -7.376 1.00 0.00 H
|
| 54 |
+
ATOM 44 HD1 TRP A 3 4.481 -5.002 -4.163 1.00 0.00 H
|
| 55 |
+
ATOM 45 HE1 TRP A 3 2.388 -6.429 -3.626 1.00 0.00 H
|
| 56 |
+
ATOM 46 HE3 TRP A 3 4.920 -8.459 -7.921 1.00 0.00 H
|
| 57 |
+
ATOM 47 HZ2 TRP A 3 1.102 -8.722 -4.677 1.00 0.00 H
|
| 58 |
+
ATOM 48 HZ3 TRP A 3 3.230 -10.241 -8.097 1.00 0.00 H
|
| 59 |
+
ATOM 49 HH2 TRP A 3 1.336 -10.370 -6.485 1.00 0.00 H
|
| 60 |
+
ATOM 50 N ASN A 4 7.636 -7.647 -3.901 1.00 0.00 N
|
| 61 |
+
ATOM 51 CA ASN A 4 7.607 -8.988 -3.325 1.00 0.00 C
|
| 62 |
+
ATOM 52 C ASN A 4 6.673 -9.059 -2.120 1.00 0.00 C
|
| 63 |
+
ATOM 53 O ASN A 4 7.072 -8.736 -1.000 1.00 0.00 O
|
| 64 |
+
ATOM 54 CB ASN A 4 9.016 -9.435 -2.932 1.00 0.00 C
|
| 65 |
+
ATOM 55 CG ASN A 4 9.086 -10.909 -2.587 1.00 0.00 C
|
| 66 |
+
ATOM 56 OD1 ASN A 4 8.220 -11.694 -2.982 1.00 0.00 O
|
| 67 |
+
ATOM 57 ND2 ASN A 4 10.118 -11.296 -1.847 1.00 0.00 N
|
| 68 |
+
ATOM 58 H ASN A 4 7.766 -6.852 -3.291 1.00 0.00 H
|
| 69 |
+
ATOM 59 HA ASN A 4 7.219 -9.679 -4.075 1.00 0.00 H
|
| 70 |
+
ATOM 60 1HB ASN A 4 9.704 -9.234 -3.754 1.00 0.00 H
|
| 71 |
+
ATOM 61 2HB ASN A 4 9.355 -8.857 -2.072 1.00 0.00 H
|
| 72 |
+
ATOM 62 1HD2 ASN A 4 10.216 -12.258 -1.589 1.00 0.00 H
|
| 73 |
+
ATOM 63 2HD2 ASN A 4 10.797 -10.627 -1.548 1.00 0.00 H
|
| 74 |
+
ATOM 64 N PRO A 5 5.549 -9.513 -2.060 1.00 0.00 N
|
| 75 |
+
ATOM 65 CA PRO A 5 4.596 -9.470 -0.948 1.00 0.00 C
|
| 76 |
+
ATOM 66 C PRO A 5 5.008 -10.365 0.218 1.00 0.00 C
|
| 77 |
+
ATOM 67 O PRO A 5 4.680 -10.073 1.371 1.00 0.00 O
|
| 78 |
+
ATOM 68 CB PRO A 5 3.293 -9.963 -1.582 1.00 0.00 C
|
| 79 |
+
ATOM 69 CG PRO A 5 3.724 -10.782 -2.755 1.00 0.00 C
|
| 80 |
+
ATOM 70 CD PRO A 5 5.029 -10.237 -3.263 1.00 0.00 C
|
| 81 |
+
ATOM 71 HA PRO A 5 4.493 -8.432 -0.599 1.00 0.00 H
|
| 82 |
+
ATOM 72 1HB PRO A 5 2.716 -10.547 -0.850 1.00 0.00 H
|
| 83 |
+
ATOM 73 2HB PRO A 5 2.669 -9.106 -1.874 1.00 0.00 H
|
| 84 |
+
ATOM 74 1HG PRO A 5 3.833 -11.837 -2.462 1.00 0.00 H
|
| 85 |
+
ATOM 75 2HG PRO A 5 2.958 -10.749 -3.544 1.00 0.00 H
|
| 86 |
+
ATOM 76 1HD PRO A 5 5.683 -11.069 -3.563 1.00 0.00 H
|
| 87 |
+
ATOM 77 2HD PRO A 5 4.840 -9.566 -4.114 1.00 0.00 H
|
| 88 |
+
ATOM 78 N GLU A 6 5.693 -11.211 -0.185 1.00 0.00 N
|
| 89 |
+
ATOM 79 CA GLU A 6 6.127 -12.155 0.841 1.00 0.00 C
|
| 90 |
+
ATOM 80 C GLU A 6 7.179 -11.531 1.754 1.00 0.00 C
|
| 91 |
+
ATOM 81 O GLU A 6 7.231 -11.834 2.948 1.00 0.00 O
|
| 92 |
+
ATOM 82 CB GLU A 6 6.678 -13.431 0.200 1.00 0.00 C
|
| 93 |
+
ATOM 83 CG GLU A 6 7.901 -13.202 -0.676 1.00 0.00 C
|
| 94 |
+
ATOM 84 CD GLU A 6 8.325 -14.440 -1.450 1.00 0.00 C
|
| 95 |
+
ATOM 85 OE1 GLU A 6 9.127 -14.314 -2.403 1.00 0.00 O
|
| 96 |
+
ATOM 86 OE2 GLU A 6 7.852 -15.544 -1.100 1.00 0.00 O
|
| 97 |
+
ATOM 87 H GLU A 6 6.000 -11.344 -1.138 1.00 0.00 H
|
| 98 |
+
ATOM 88 HA GLU A 6 5.265 -12.419 1.455 1.00 0.00 H
|
| 99 |
+
ATOM 89 1HB GLU A 6 6.948 -14.143 0.980 1.00 0.00 H
|
| 100 |
+
ATOM 90 2HB GLU A 6 5.904 -13.894 -0.412 1.00 0.00 H
|
| 101 |
+
ATOM 91 1HG GLU A 6 7.682 -12.405 -1.386 1.00 0.00 H
|
| 102 |
+
ATOM 92 2HG GLU A 6 8.728 -12.875 -0.048 1.00 0.00 H
|
| 103 |
+
ATOM 93 N THR A 7 7.926 -10.750 1.044 1.00 0.00 N
|
| 104 |
+
ATOM 94 CA THR A 7 9.031 -10.163 1.794 1.00 0.00 C
|
| 105 |
+
ATOM 95 C THR A 7 8.879 -8.647 1.884 1.00 0.00 C
|
| 106 |
+
ATOM 96 O THR A 7 9.660 -7.979 2.565 1.00 0.00 O
|
| 107 |
+
ATOM 97 CB THR A 7 10.387 -10.509 1.152 1.00 0.00 C
|
| 108 |
+
ATOM 98 OG1 THR A 7 10.470 -9.890 -0.138 1.00 0.00 O
|
| 109 |
+
ATOM 99 CG2 THR A 7 10.552 -12.016 0.992 1.00 0.00 C
|
| 110 |
+
ATOM 100 H THR A 7 7.819 -10.521 0.066 1.00 0.00 H
|
| 111 |
+
ATOM 101 HA THR A 7 9.018 -10.570 2.805 1.00 0.00 H
|
| 112 |
+
ATOM 102 HB THR A 7 11.194 -10.131 1.780 1.00 0.00 H
|
| 113 |
+
ATOM 103 HG1 THR A 7 9.662 -9.400 -0.310 1.00 0.00 H
|
| 114 |
+
ATOM 104 1HG2 THR A 7 11.519 -12.230 0.537 1.00 0.00 H
|
| 115 |
+
ATOM 105 2HG2 THR A 7 10.498 -12.494 1.970 1.00 0.00 H
|
| 116 |
+
ATOM 106 3HG2 THR A 7 9.758 -12.403 0.355 1.00 0.00 H
|
| 117 |
+
ATOM 107 N MET A 8 7.872 -8.117 1.794 1.00 0.00 N
|
| 118 |
+
ATOM 108 CA MET A 8 7.644 -6.675 1.844 1.00 0.00 C
|
| 119 |
+
ATOM 109 C MET A 8 8.854 -5.915 1.310 1.00 0.00 C
|
| 120 |
+
ATOM 110 O MET A 8 9.623 -5.342 2.084 1.00 0.00 O
|
| 121 |
+
ATOM 111 CB MET A 8 7.335 -6.228 3.274 1.00 0.00 C
|
| 122 |
+
ATOM 112 CG MET A 8 6.774 -4.818 3.367 1.00 0.00 C
|
| 123 |
+
ATOM 113 SD MET A 8 6.197 -4.402 5.059 1.00 0.00 S
|
| 124 |
+
ATOM 114 CE MET A 8 4.456 -4.898 4.934 1.00 0.00 C
|
| 125 |
+
ATOM 115 H MET A 8 7.084 -8.736 1.669 1.00 0.00 H
|
| 126 |
+
ATOM 116 HA MET A 8 6.787 -6.438 1.213 1.00 0.00 H
|
| 127 |
+
ATOM 117 1HB MET A 8 6.614 -6.911 3.721 1.00 0.00 H
|
| 128 |
+
ATOM 118 2HB MET A 8 8.245 -6.273 3.874 1.00 0.00 H
|
| 129 |
+
ATOM 119 1HG MET A 8 7.542 -4.101 3.077 1.00 0.00 H
|
| 130 |
+
ATOM 120 2HG MET A 8 5.934 -4.715 2.680 1.00 0.00 H
|
| 131 |
+
ATOM 121 1HE MET A 8 3.955 -4.711 5.884 1.00 0.00 H
|
| 132 |
+
ATOM 122 2HE MET A 8 3.969 -4.322 4.146 1.00 0.00 H
|
| 133 |
+
ATOM 123 3HE MET A 8 4.396 -5.961 4.696 1.00 0.00 H
|
| 134 |
+
ATOM 124 N ASP A 9 9.173 -6.235 0.026 1.00 0.00 N
|
| 135 |
+
ATOM 125 CA ASP A 9 10.275 -5.582 -0.673 1.00 0.00 C
|
| 136 |
+
ATOM 126 C ASP A 9 9.758 -4.681 -1.792 1.00 0.00 C
|
| 137 |
+
ATOM 127 O ASP A 9 9.090 -5.151 -2.715 1.00 0.00 O
|
| 138 |
+
ATOM 128 CB ASP A 9 11.243 -6.623 -1.240 1.00 0.00 C
|
| 139 |
+
ATOM 129 CG ASP A 9 12.424 -6.001 -1.965 1.00 0.00 C
|
| 140 |
+
ATOM 130 OD1 ASP A 9 13.402 -5.594 -1.302 1.00 0.00 O
|
| 141 |
+
ATOM 131 OD2 ASP A 9 12.374 -5.916 -3.211 1.00 0.00 O
|
| 142 |
+
ATOM 132 H ASP A 9 8.635 -6.941 -0.455 1.00 0.00 H
|
| 143 |
+
ATOM 133 HA ASP A 9 10.814 -4.957 0.039 1.00 0.00 H
|
| 144 |
+
ATOM 134 1HB ASP A 9 11.621 -7.247 -0.430 1.00 0.00 H
|
| 145 |
+
ATOM 135 2HB ASP A 9 10.711 -7.274 -1.935 1.00 0.00 H
|
| 146 |
+
ATOM 136 N PHE A 10 10.040 -3.483 -1.791 1.00 0.00 N
|
| 147 |
+
ATOM 137 CA PHE A 10 9.441 -2.460 -2.639 1.00 0.00 C
|
| 148 |
+
ATOM 138 C PHE A 10 10.305 -2.199 -3.867 1.00 0.00 C
|
| 149 |
+
ATOM 139 O PHE A 10 9.811 -1.751 -4.902 1.00 0.00 O
|
| 150 |
+
ATOM 140 CB PHE A 10 9.238 -1.160 -1.854 1.00 0.00 C
|
| 151 |
+
ATOM 141 CG PHE A 10 8.105 -1.218 -0.865 1.00 0.00 C
|
| 152 |
+
ATOM 142 CD1 PHE A 10 6.786 -1.136 -1.293 1.00 0.00 C
|
| 153 |
+
ATOM 143 CD2 PHE A 10 8.360 -1.356 0.493 1.00 0.00 C
|
| 154 |
+
ATOM 144 CE1 PHE A 10 5.735 -1.190 -0.380 1.00 0.00 C
|
| 155 |
+
ATOM 145 CE2 PHE A 10 7.316 -1.411 1.412 1.00 0.00 C
|
| 156 |
+
ATOM 146 CZ PHE A 10 6.004 -1.326 0.973 1.00 0.00 C
|
| 157 |
+
ATOM 147 H PHE A 10 10.756 -3.217 -1.130 1.00 0.00 H
|
| 158 |
+
ATOM 148 HA PHE A 10 8.467 -2.817 -2.977 1.00 0.00 H
|
| 159 |
+
ATOM 149 1HB PHE A 10 10.151 -0.917 -1.311 1.00 0.00 H
|
| 160 |
+
ATOM 150 2HB PHE A 10 9.042 -0.343 -2.548 1.00 0.00 H
|
| 161 |
+
ATOM 151 HD1 PHE A 10 6.577 -1.029 -2.358 1.00 0.00 H
|
| 162 |
+
ATOM 152 HD2 PHE A 10 9.393 -1.422 0.837 1.00 0.00 H
|
| 163 |
+
ATOM 153 HE1 PHE A 10 4.705 -1.126 -0.731 1.00 0.00 H
|
| 164 |
+
ATOM 154 HE2 PHE A 10 7.528 -1.520 2.475 1.00 0.00 H
|
| 165 |
+
ATOM 155 HZ PHE A 10 5.186 -1.365 1.691 1.00 0.00 H
|
| 166 |
+
TER
|
| 167 |
+
score 99.457
|
| 168 |
+
silent_score 99.457
|
| 169 |
+
time 0
|
| 170 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_103_213_0001.pdb
ADDED
|
@@ -0,0 +1,168 @@
|
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|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N ALA A 1 C PRO A 10 1.18
|
| 11 |
+
ATOM 1 N ALA A 1 6.278 -7.795 -2.954 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ALA A 1 6.864 -6.581 -2.391 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ALA A 1 5.781 -5.612 -1.926 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ALA A 1 6.046 -4.698 -1.145 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ALA A 1 7.775 -5.906 -3.413 1.00 0.00 C
|
| 16 |
+
ATOM 6 H ALA A 1 5.894 -7.768 -3.888 1.00 0.00 H
|
| 17 |
+
ATOM 7 HA ALA A 1 7.458 -6.863 -1.522 1.00 0.00 H
|
| 18 |
+
ATOM 8 1HB ALA A 1 8.204 -5.003 -2.978 1.00 0.00 H
|
| 19 |
+
ATOM 9 2HB ALA A 1 8.577 -6.590 -3.693 1.00 0.00 H
|
| 20 |
+
ATOM 10 3HB ALA A 1 7.197 -5.643 -4.297 1.00 0.00 H
|
| 21 |
+
ATOM 11 N ARG A 2 4.699 -5.805 -2.364 1.00 0.00 N
|
| 22 |
+
ATOM 12 CA ARG A 2 3.662 -4.866 -1.946 1.00 0.00 C
|
| 23 |
+
ATOM 13 C ARG A 2 2.287 -5.322 -2.421 1.00 0.00 C
|
| 24 |
+
ATOM 14 O ARG A 2 2.178 -6.091 -3.379 1.00 0.00 O
|
| 25 |
+
ATOM 15 CB ARG A 2 3.961 -3.463 -2.477 1.00 0.00 C
|
| 26 |
+
ATOM 16 CG ARG A 2 3.873 -3.345 -3.990 1.00 0.00 C
|
| 27 |
+
ATOM 17 CD ARG A 2 4.118 -1.918 -4.460 1.00 0.00 C
|
| 28 |
+
ATOM 18 NE ARG A 2 3.303 -1.587 -5.626 1.00 0.00 N
|
| 29 |
+
ATOM 19 CZ ARG A 2 3.380 -0.445 -6.304 1.00 0.00 C
|
| 30 |
+
ATOM 20 NH1 ARG A 2 4.240 0.501 -5.945 1.00 0.00 N
|
| 31 |
+
ATOM 21 NH2 ARG A 2 2.590 -0.247 -7.350 1.00 0.00 N
|
| 32 |
+
ATOM 22 H ARG A 2 4.457 -6.558 -2.991 1.00 0.00 H
|
| 33 |
+
ATOM 23 HA ARG A 2 3.647 -4.829 -0.856 1.00 0.00 H
|
| 34 |
+
ATOM 24 1HB ARG A 2 3.261 -2.752 -2.040 1.00 0.00 H
|
| 35 |
+
ATOM 25 2HB ARG A 2 4.964 -3.164 -2.171 1.00 0.00 H
|
| 36 |
+
ATOM 26 1HG ARG A 2 4.622 -3.990 -4.450 1.00 0.00 H
|
| 37 |
+
ATOM 27 2HG ARG A 2 2.880 -3.649 -4.322 1.00 0.00 H
|
| 38 |
+
ATOM 28 1HD ARG A 2 3.868 -1.223 -3.659 1.00 0.00 H
|
| 39 |
+
ATOM 29 2HD ARG A 2 5.167 -1.799 -4.730 1.00 0.00 H
|
| 40 |
+
ATOM 30 HE ARG A 2 2.632 -2.275 -5.941 1.00 0.00 H
|
| 41 |
+
ATOM 31 1HH1 ARG A 2 4.845 0.358 -5.149 1.00 0.00 H
|
| 42 |
+
ATOM 32 2HH1 ARG A 2 4.289 1.363 -6.468 1.00 0.00 H
|
| 43 |
+
ATOM 33 1HH2 ARG A 2 1.933 -0.962 -7.629 1.00 0.00 H
|
| 44 |
+
ATOM 34 2HH2 ARG A 2 2.645 0.618 -7.867 1.00 0.00 H
|
| 45 |
+
ATOM 35 N CYS A 3 1.135 -4.691 -1.666 1.00 0.00 N
|
| 46 |
+
ATOM 36 CA CYS A 3 -0.216 -5.173 -1.930 1.00 0.00 C
|
| 47 |
+
ATOM 37 C CYS A 3 -1.198 -4.012 -2.038 1.00 0.00 C
|
| 48 |
+
ATOM 38 O CYS A 3 -0.996 -2.964 -1.423 1.00 0.00 O
|
| 49 |
+
ATOM 39 CB CYS A 3 -0.667 -6.133 -0.830 1.00 0.00 C
|
| 50 |
+
ATOM 40 SG CYS A 3 0.416 -7.564 -0.623 1.00 0.00 S
|
| 51 |
+
ATOM 41 H CYS A 3 1.271 -3.953 -0.990 1.00 0.00 H
|
| 52 |
+
ATOM 42 HA CYS A 3 -0.213 -5.708 -2.879 1.00 0.00 H
|
| 53 |
+
ATOM 43 1HB CYS A 3 -0.714 -5.601 0.121 1.00 0.00 H
|
| 54 |
+
ATOM 44 2HB CYS A 3 -1.671 -6.495 -1.052 1.00 0.00 H
|
| 55 |
+
ATOM 45 HG CYS A 3 -0.276 -8.120 0.366 1.00 0.00 H
|
| 56 |
+
ATOM 46 N THR A 4 -1.998 -4.144 -2.893 1.00 0.00 N
|
| 57 |
+
ATOM 47 CA THR A 4 -3.150 -3.251 -2.941 1.00 0.00 C
|
| 58 |
+
ATOM 48 C THR A 4 -4.452 -4.046 -2.917 1.00 0.00 C
|
| 59 |
+
ATOM 49 O THR A 4 -4.434 -5.278 -2.944 1.00 0.00 O
|
| 60 |
+
ATOM 50 CB THR A 4 -3.113 -2.359 -4.197 1.00 0.00 C
|
| 61 |
+
ATOM 51 OG1 THR A 4 -3.154 -3.188 -5.365 1.00 0.00 O
|
| 62 |
+
ATOM 52 CG2 THR A 4 -1.845 -1.512 -4.232 1.00 0.00 C
|
| 63 |
+
ATOM 53 H THR A 4 -1.904 -4.864 -3.595 1.00 0.00 H
|
| 64 |
+
ATOM 54 HA THR A 4 -3.124 -2.606 -2.063 1.00 0.00 H
|
| 65 |
+
ATOM 55 HB THR A 4 -3.979 -1.697 -4.199 1.00 0.00 H
|
| 66 |
+
ATOM 56 HG1 THR A 4 -3.195 -4.110 -5.101 1.00 0.00 H
|
| 67 |
+
ATOM 57 1HG2 THR A 4 -1.846 -0.892 -5.129 1.00 0.00 H
|
| 68 |
+
ATOM 58 2HG2 THR A 4 -1.809 -0.874 -3.349 1.00 0.00 H
|
| 69 |
+
ATOM 59 3HG2 THR A 4 -0.972 -2.164 -4.243 1.00 0.00 H
|
| 70 |
+
ATOM 60 N ILE A 5 -5.517 -3.350 -2.765 1.00 0.00 N
|
| 71 |
+
ATOM 61 CA ILE A 5 -6.791 -4.025 -2.549 1.00 0.00 C
|
| 72 |
+
ATOM 62 C ILE A 5 -7.074 -4.978 -3.709 1.00 0.00 C
|
| 73 |
+
ATOM 63 O ILE A 5 -7.602 -6.073 -3.506 1.00 0.00 O
|
| 74 |
+
ATOM 64 CB ILE A 5 -7.948 -3.013 -2.393 1.00 0.00 C
|
| 75 |
+
ATOM 65 CG1 ILE A 5 -7.728 -2.137 -1.155 1.00 0.00 C
|
| 76 |
+
ATOM 66 CG2 ILE A 5 -9.295 -3.738 -2.318 1.00 0.00 C
|
| 77 |
+
ATOM 67 CD1 ILE A 5 -8.795 -1.070 -0.953 1.00 0.00 C
|
| 78 |
+
ATOM 68 H ILE A 5 -5.493 -2.341 -2.792 1.00 0.00 H
|
| 79 |
+
ATOM 69 HA ILE A 5 -6.723 -4.607 -1.631 1.00 0.00 H
|
| 80 |
+
ATOM 70 HB ILE A 5 -7.959 -2.338 -3.248 1.00 0.00 H
|
| 81 |
+
ATOM 71 1HG1 ILE A 5 -7.703 -2.765 -0.265 1.00 0.00 H
|
| 82 |
+
ATOM 72 2HG1 ILE A 5 -6.761 -1.638 -1.229 1.00 0.00 H
|
| 83 |
+
ATOM 73 1HG2 ILE A 5 -10.096 -3.007 -2.208 1.00 0.00 H
|
| 84 |
+
ATOM 74 2HG2 ILE A 5 -9.451 -4.311 -3.231 1.00 0.00 H
|
| 85 |
+
ATOM 75 3HG2 ILE A 5 -9.298 -4.412 -1.461 1.00 0.00 H
|
| 86 |
+
ATOM 76 1HD1 ILE A 5 -8.567 -0.493 -0.057 1.00 0.00 H
|
| 87 |
+
ATOM 77 2HD1 ILE A 5 -8.814 -0.406 -1.818 1.00 0.00 H
|
| 88 |
+
ATOM 78 3HD1 ILE A 5 -9.768 -1.546 -0.839 1.00 0.00 H
|
| 89 |
+
ATOM 79 N GLU A 6 -6.487 -4.737 -4.800 1.00 0.00 N
|
| 90 |
+
ATOM 80 CA GLU A 6 -6.818 -5.485 -6.010 1.00 0.00 C
|
| 91 |
+
ATOM 81 C GLU A 6 -5.719 -6.484 -6.359 1.00 0.00 C
|
| 92 |
+
ATOM 82 O GLU A 6 -5.995 -7.551 -6.912 1.00 0.00 O
|
| 93 |
+
ATOM 83 CB GLU A 6 -7.055 -4.531 -7.184 1.00 0.00 C
|
| 94 |
+
ATOM 84 CG GLU A 6 -7.702 -5.192 -8.392 1.00 0.00 C
|
| 95 |
+
ATOM 85 CD GLU A 6 -7.758 -4.287 -9.613 1.00 0.00 C
|
| 96 |
+
ATOM 86 OE1 GLU A 6 -6.799 -4.294 -10.418 1.00 0.00 O
|
| 97 |
+
ATOM 87 OE2 GLU A 6 -8.768 -3.564 -9.764 1.00 0.00 O
|
| 98 |
+
ATOM 88 H GLU A 6 -5.778 -4.019 -4.844 1.00 0.00 H
|
| 99 |
+
ATOM 89 HA GLU A 6 -7.734 -6.048 -5.829 1.00 0.00 H
|
| 100 |
+
ATOM 90 1HB GLU A 6 -7.696 -3.710 -6.862 1.00 0.00 H
|
| 101 |
+
ATOM 91 2HB GLU A 6 -6.105 -4.100 -7.500 1.00 0.00 H
|
| 102 |
+
ATOM 92 1HG GLU A 6 -7.138 -6.088 -8.648 1.00 0.00 H
|
| 103 |
+
ATOM 93 2HG GLU A 6 -8.714 -5.496 -8.128 1.00 0.00 H
|
| 104 |
+
ATOM 94 N TYR A 7 -4.806 -6.297 -5.775 1.00 0.00 N
|
| 105 |
+
ATOM 95 CA TYR A 7 -3.792 -7.248 -6.216 1.00 0.00 C
|
| 106 |
+
ATOM 96 C TYR A 7 -2.590 -7.237 -5.280 1.00 0.00 C
|
| 107 |
+
ATOM 97 O TYR A 7 -2.302 -6.222 -4.640 1.00 0.00 O
|
| 108 |
+
ATOM 98 CB TYR A 7 -3.344 -6.932 -7.646 1.00 0.00 C
|
| 109 |
+
ATOM 99 CG TYR A 7 -2.198 -7.789 -8.126 1.00 0.00 C
|
| 110 |
+
ATOM 100 CD1 TYR A 7 -0.878 -7.365 -7.986 1.00 0.00 C
|
| 111 |
+
ATOM 101 CD2 TYR A 7 -2.432 -9.023 -8.722 1.00 0.00 C
|
| 112 |
+
ATOM 102 CE1 TYR A 7 0.181 -8.150 -8.429 1.00 0.00 C
|
| 113 |
+
ATOM 103 CE2 TYR A 7 -1.381 -9.817 -9.168 1.00 0.00 C
|
| 114 |
+
ATOM 104 CZ TYR A 7 -0.080 -9.373 -9.017 1.00 0.00 C
|
| 115 |
+
ATOM 105 OH TYR A 7 0.965 -10.155 -9.458 1.00 0.00 O
|
| 116 |
+
ATOM 106 H TYR A 7 -4.576 -5.634 -5.049 1.00 0.00 H
|
| 117 |
+
ATOM 107 HA TYR A 7 -4.226 -8.248 -6.200 1.00 0.00 H
|
| 118 |
+
ATOM 108 1HB TYR A 7 -4.183 -7.070 -8.329 1.00 0.00 H
|
| 119 |
+
ATOM 109 2HB TYR A 7 -3.039 -5.888 -7.709 1.00 0.00 H
|
| 120 |
+
ATOM 110 HD1 TYR A 7 -0.661 -6.402 -7.522 1.00 0.00 H
|
| 121 |
+
ATOM 111 HD2 TYR A 7 -3.453 -9.383 -8.847 1.00 0.00 H
|
| 122 |
+
ATOM 112 HE1 TYR A 7 1.206 -7.800 -8.310 1.00 0.00 H
|
| 123 |
+
ATOM 113 HE2 TYR A 7 -1.586 -10.781 -9.633 1.00 0.00 H
|
| 124 |
+
ATOM 114 HH TYR A 7 0.618 -10.965 -9.840 1.00 0.00 H
|
| 125 |
+
ATOM 115 N CYS A 8 -1.713 -8.522 -5.471 1.00 0.00 N
|
| 126 |
+
ATOM 116 CA CYS A 8 -0.558 -8.592 -4.584 1.00 0.00 C
|
| 127 |
+
ATOM 117 C CYS A 8 0.682 -9.057 -5.338 1.00 0.00 C
|
| 128 |
+
ATOM 118 O CYS A 8 0.588 -9.886 -6.245 1.00 0.00 O
|
| 129 |
+
ATOM 119 CB CYS A 8 -0.837 -9.536 -3.414 1.00 0.00 C
|
| 130 |
+
ATOM 120 SG CYS A 8 -1.974 -8.856 -2.186 1.00 0.00 S
|
| 131 |
+
ATOM 121 H CYS A 8 -1.875 -9.272 -6.128 1.00 0.00 H
|
| 132 |
+
ATOM 122 HA CYS A 8 -0.365 -7.595 -4.188 1.00 0.00 H
|
| 133 |
+
ATOM 123 1HB CYS A 8 -1.260 -10.468 -3.791 1.00 0.00 H
|
| 134 |
+
ATOM 124 2HB CYS A 8 0.099 -9.781 -2.913 1.00 0.00 H
|
| 135 |
+
ATOM 125 HG CYS A 8 -1.959 -9.914 -1.382 1.00 0.00 H
|
| 136 |
+
ATOM 126 N THR A 9 1.738 -8.426 -4.975 1.00 0.00 N
|
| 137 |
+
ATOM 127 CA THR A 9 3.037 -8.984 -5.333 1.00 0.00 C
|
| 138 |
+
ATOM 128 C THR A 9 3.925 -9.122 -4.100 1.00 0.00 C
|
| 139 |
+
ATOM 129 O THR A 9 3.629 -8.550 -3.048 1.00 0.00 O
|
| 140 |
+
ATOM 130 CB THR A 9 3.748 -8.114 -6.386 1.00 0.00 C
|
| 141 |
+
ATOM 131 OG1 THR A 9 4.000 -6.816 -5.834 1.00 0.00 O
|
| 142 |
+
ATOM 132 CG2 THR A 9 2.895 -7.963 -7.641 1.00 0.00 C
|
| 143 |
+
ATOM 133 H THR A 9 1.701 -7.562 -4.453 1.00 0.00 H
|
| 144 |
+
ATOM 134 HA THR A 9 2.882 -9.976 -5.758 1.00 0.00 H
|
| 145 |
+
ATOM 135 HB THR A 9 4.697 -8.575 -6.659 1.00 0.00 H
|
| 146 |
+
ATOM 136 HG1 THR A 9 3.669 -6.782 -4.933 1.00 0.00 H
|
| 147 |
+
ATOM 137 1HG2 THR A 9 3.422 -7.344 -8.367 1.00 0.00 H
|
| 148 |
+
ATOM 138 2HG2 THR A 9 2.704 -8.946 -8.072 1.00 0.00 H
|
| 149 |
+
ATOM 139 3HG2 THR A 9 1.948 -7.491 -7.382 1.00 0.00 H
|
| 150 |
+
ATOM 140 N PRO A 10 4.934 -9.812 -4.335 1.00 0.00 N
|
| 151 |
+
ATOM 141 CA PRO A 10 5.706 -10.106 -3.125 1.00 0.00 C
|
| 152 |
+
ATOM 142 C PRO A 10 6.200 -8.846 -2.419 1.00 0.00 C
|
| 153 |
+
ATOM 143 O PRO A 10 6.544 -8.879 -1.237 1.00 0.00 O
|
| 154 |
+
ATOM 144 CB PRO A 10 6.882 -10.934 -3.651 1.00 0.00 C
|
| 155 |
+
ATOM 145 CG PRO A 10 6.653 -11.032 -5.124 1.00 0.00 C
|
| 156 |
+
ATOM 146 CD PRO A 10 5.404 -10.269 -5.464 1.00 0.00 C
|
| 157 |
+
ATOM 147 HA PRO A 10 5.087 -10.699 -2.436 1.00 0.00 H
|
| 158 |
+
ATOM 148 1HB PRO A 10 7.832 -10.437 -3.405 1.00 0.00 H
|
| 159 |
+
ATOM 149 2HB PRO A 10 6.898 -11.919 -3.161 1.00 0.00 H
|
| 160 |
+
ATOM 150 1HG PRO A 10 7.516 -10.624 -5.671 1.00 0.00 H
|
| 161 |
+
ATOM 151 2HG PRO A 10 6.556 -12.086 -5.424 1.00 0.00 H
|
| 162 |
+
ATOM 152 1HD PRO A 10 5.655 -9.435 -6.136 1.00 0.00 H
|
| 163 |
+
ATOM 153 2HD PRO A 10 4.678 -10.945 -5.939 1.00 0.00 H
|
| 164 |
+
TER
|
| 165 |
+
score 137.754
|
| 166 |
+
silent_score 137.754
|
| 167 |
+
time 0
|
| 168 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_103_33_0001.pdb
ADDED
|
@@ -0,0 +1,161 @@
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N THR A 1 C LEU A 10 1.33
|
| 11 |
+
ATOM 1 N THR A 1 0.289 -11.135 1.569 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA THR A 1 1.630 -10.600 1.363 1.00 0.00 C
|
| 13 |
+
ATOM 3 C THR A 1 1.594 -9.399 0.422 1.00 0.00 C
|
| 14 |
+
ATOM 4 O THR A 1 2.588 -8.690 0.267 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB THR A 1 2.579 -11.672 0.795 1.00 0.00 C
|
| 16 |
+
ATOM 6 OG1 THR A 1 1.921 -12.367 -0.272 1.00 0.00 O
|
| 17 |
+
ATOM 7 CG2 THR A 1 2.979 -12.677 1.870 1.00 0.00 C
|
| 18 |
+
ATOM 8 H THR A 1 -0.187 -11.581 0.797 1.00 0.00 H
|
| 19 |
+
ATOM 9 HA THR A 1 2.023 -10.272 2.325 1.00 0.00 H
|
| 20 |
+
ATOM 10 HB THR A 1 3.478 -11.193 0.408 1.00 0.00 H
|
| 21 |
+
ATOM 11 HG1 THR A 1 1.039 -12.007 -0.391 1.00 0.00 H
|
| 22 |
+
ATOM 12 1HG2 THR A 1 3.649 -13.421 1.441 1.00 0.00 H
|
| 23 |
+
ATOM 13 2HG2 THR A 1 3.486 -12.158 2.683 1.00 0.00 H
|
| 24 |
+
ATOM 14 3HG2 THR A 1 2.088 -13.171 2.255 1.00 0.00 H
|
| 25 |
+
ATOM 15 N GLY A 2 0.399 -9.244 -0.169 1.00 0.00 N
|
| 26 |
+
ATOM 16 CA GLY A 2 0.213 -8.093 -1.038 1.00 0.00 C
|
| 27 |
+
ATOM 17 C GLY A 2 0.895 -8.246 -2.385 1.00 0.00 C
|
| 28 |
+
ATOM 18 O GLY A 2 1.213 -7.253 -3.042 1.00 0.00 O
|
| 29 |
+
ATOM 19 H GLY A 2 -0.367 -9.888 -0.035 1.00 0.00 H
|
| 30 |
+
ATOM 20 1HA GLY A 2 -0.852 -7.930 -1.202 1.00 0.00 H
|
| 31 |
+
ATOM 21 2HA GLY A 2 0.603 -7.201 -0.549 1.00 0.00 H
|
| 32 |
+
ATOM 22 N ASP A 3 0.955 -9.559 -2.677 1.00 0.00 N
|
| 33 |
+
ATOM 23 CA ASP A 3 1.558 -9.760 -3.991 1.00 0.00 C
|
| 34 |
+
ATOM 24 C ASP A 3 0.510 -9.661 -5.098 1.00 0.00 C
|
| 35 |
+
ATOM 25 O ASP A 3 -0.388 -10.500 -5.187 1.00 0.00 O
|
| 36 |
+
ATOM 26 CB ASP A 3 2.264 -11.116 -4.056 1.00 0.00 C
|
| 37 |
+
ATOM 27 CG ASP A 3 3.030 -11.325 -5.351 1.00 0.00 C
|
| 38 |
+
ATOM 28 OD1 ASP A 3 2.888 -10.503 -6.282 1.00 0.00 O
|
| 39 |
+
ATOM 29 OD2 ASP A 3 3.779 -12.321 -5.442 1.00 0.00 O
|
| 40 |
+
ATOM 30 H ASP A 3 0.658 -10.364 -2.143 1.00 0.00 H
|
| 41 |
+
ATOM 31 HA ASP A 3 2.296 -8.975 -4.157 1.00 0.00 H
|
| 42 |
+
ATOM 32 1HB ASP A 3 2.960 -11.204 -3.222 1.00 0.00 H
|
| 43 |
+
ATOM 33 2HB ASP A 3 1.529 -11.915 -3.954 1.00 0.00 H
|
| 44 |
+
ATOM 34 N PRO A 4 0.674 -8.891 -6.020 1.00 0.00 N
|
| 45 |
+
ATOM 35 CA PRO A 4 -0.333 -8.630 -7.052 1.00 0.00 C
|
| 46 |
+
ATOM 36 C PRO A 4 -0.215 -9.576 -8.244 1.00 0.00 C
|
| 47 |
+
ATOM 37 O PRO A 4 -1.217 -9.881 -8.896 1.00 0.00 O
|
| 48 |
+
ATOM 38 CB PRO A 4 -0.044 -7.186 -7.470 1.00 0.00 C
|
| 49 |
+
ATOM 39 CG PRO A 4 1.277 -6.866 -6.847 1.00 0.00 C
|
| 50 |
+
ATOM 40 CD PRO A 4 1.608 -7.940 -5.852 1.00 0.00 C
|
| 51 |
+
ATOM 41 HA PRO A 4 -1.336 -8.716 -6.609 1.00 0.00 H
|
| 52 |
+
ATOM 42 1HB PRO A 4 -0.023 -7.109 -8.567 1.00 0.00 H
|
| 53 |
+
ATOM 43 2HB PRO A 4 -0.848 -6.524 -7.117 1.00 0.00 H
|
| 54 |
+
ATOM 44 1HG PRO A 4 2.056 -6.803 -7.621 1.00 0.00 H
|
| 55 |
+
ATOM 45 2HG PRO A 4 1.237 -5.883 -6.355 1.00 0.00 H
|
| 56 |
+
ATOM 46 1HD PRO A 4 2.609 -8.342 -6.065 1.00 0.00 H
|
| 57 |
+
ATOM 47 2HD PRO A 4 1.566 -7.524 -4.835 1.00 0.00 H
|
| 58 |
+
ATOM 48 N ALA A 5 1.041 -10.019 -8.422 1.00 0.00 N
|
| 59 |
+
ATOM 49 CA ALA A 5 1.287 -10.920 -9.546 1.00 0.00 C
|
| 60 |
+
ATOM 50 C ALA A 5 0.671 -12.292 -9.294 1.00 0.00 C
|
| 61 |
+
ATOM 51 O ALA A 5 0.228 -12.962 -10.230 1.00 0.00 O
|
| 62 |
+
ATOM 52 CB ALA A 5 2.787 -11.052 -9.802 1.00 0.00 C
|
| 63 |
+
ATOM 53 H ALA A 5 1.811 -9.760 -7.822 1.00 0.00 H
|
| 64 |
+
ATOM 54 HA ALA A 5 0.814 -10.495 -10.431 1.00 0.00 H
|
| 65 |
+
ATOM 55 1HB ALA A 5 2.955 -11.726 -10.642 1.00 0.00 H
|
| 66 |
+
ATOM 56 2HB ALA A 5 3.204 -10.072 -10.034 1.00 0.00 H
|
| 67 |
+
ATOM 57 3HB ALA A 5 3.274 -11.452 -8.914 1.00 0.00 H
|
| 68 |
+
ATOM 58 N THR A 6 0.726 -12.591 -8.067 1.00 0.00 N
|
| 69 |
+
ATOM 59 CA THR A 6 0.172 -13.900 -7.739 1.00 0.00 C
|
| 70 |
+
ATOM 60 C THR A 6 -1.162 -13.756 -7.012 1.00 0.00 C
|
| 71 |
+
ATOM 61 O THR A 6 -1.893 -14.734 -6.846 1.00 0.00 O
|
| 72 |
+
ATOM 62 CB THR A 6 1.147 -14.718 -6.872 1.00 0.00 C
|
| 73 |
+
ATOM 63 OG1 THR A 6 1.306 -14.071 -5.603 1.00 0.00 O
|
| 74 |
+
ATOM 64 CG2 THR A 6 2.511 -14.839 -7.542 1.00 0.00 C
|
| 75 |
+
ATOM 65 H THR A 6 1.107 -12.019 -7.327 1.00 0.00 H
|
| 76 |
+
ATOM 66 HA THR A 6 0.000 -14.445 -8.667 1.00 0.00 H
|
| 77 |
+
ATOM 67 HB THR A 6 0.743 -15.718 -6.714 1.00 0.00 H
|
| 78 |
+
ATOM 68 HG1 THR A 6 0.769 -13.275 -5.581 1.00 0.00 H
|
| 79 |
+
ATOM 69 1HG2 THR A 6 3.178 -15.422 -6.907 1.00 0.00 H
|
| 80 |
+
ATOM 70 2HG2 THR A 6 2.400 -15.336 -8.505 1.00 0.00 H
|
| 81 |
+
ATOM 71 3HG2 THR A 6 2.931 -13.846 -7.693 1.00 0.00 H
|
| 82 |
+
ATOM 72 N ARG A 7 -1.615 -12.667 -6.773 1.00 0.00 N
|
| 83 |
+
ATOM 73 CA ARG A 7 -2.914 -12.338 -6.197 1.00 0.00 C
|
| 84 |
+
ATOM 74 C ARG A 7 -3.037 -12.880 -4.776 1.00 0.00 C
|
| 85 |
+
ATOM 75 O ARG A 7 -3.952 -13.649 -4.476 1.00 0.00 O
|
| 86 |
+
ATOM 76 CB ARG A 7 -4.044 -12.891 -7.068 1.00 0.00 C
|
| 87 |
+
ATOM 77 CG ARG A 7 -4.510 -11.934 -8.153 1.00 0.00 C
|
| 88 |
+
ATOM 78 CD ARG A 7 -5.614 -12.544 -9.007 1.00 0.00 C
|
| 89 |
+
ATOM 79 NE ARG A 7 -6.912 -12.469 -8.343 1.00 0.00 N
|
| 90 |
+
ATOM 80 CZ ARG A 7 -8.057 -12.899 -8.866 1.00 0.00 C
|
| 91 |
+
ATOM 81 NH1 ARG A 7 -8.086 -13.447 -10.076 1.00 0.00 N
|
| 92 |
+
ATOM 82 NH2 ARG A 7 -9.181 -12.782 -8.175 1.00 0.00 N
|
| 93 |
+
ATOM 83 H ARG A 7 -0.982 -11.919 -7.018 1.00 0.00 H
|
| 94 |
+
ATOM 84 HA ARG A 7 -3.008 -11.253 -6.153 1.00 0.00 H
|
| 95 |
+
ATOM 85 1HB ARG A 7 -3.716 -13.813 -7.547 1.00 0.00 H
|
| 96 |
+
ATOM 86 2HB ARG A 7 -4.901 -13.135 -6.440 1.00 0.00 H
|
| 97 |
+
ATOM 87 1HG ARG A 7 -4.896 -11.023 -7.694 1.00 0.00 H
|
| 98 |
+
ATOM 88 2HG ARG A 7 -3.671 -11.685 -8.804 1.00 0.00 H
|
| 99 |
+
ATOM 89 1HD ARG A 7 -5.681 -12.007 -9.953 1.00 0.00 H
|
| 100 |
+
ATOM 90 2HD ARG A 7 -5.387 -13.592 -9.200 1.00 0.00 H
|
| 101 |
+
ATOM 91 HE ARG A 7 -6.944 -12.061 -7.418 1.00 0.00 H
|
| 102 |
+
ATOM 92 1HH1 ARG A 7 -7.233 -13.541 -10.609 1.00 0.00 H
|
| 103 |
+
ATOM 93 2HH1 ARG A 7 -8.961 -13.770 -10.463 1.00 0.00 H
|
| 104 |
+
ATOM 94 1HH2 ARG A 7 -9.167 -12.367 -7.253 1.00 0.00 H
|
| 105 |
+
ATOM 95 2HH2 ARG A 7 -10.051 -13.107 -8.569 1.00 0.00 H
|
| 106 |
+
ATOM 96 N ASP A 8 -2.088 -12.783 -3.977 1.00 0.00 N
|
| 107 |
+
ATOM 97 CA ASP A 8 -2.040 -13.184 -2.574 1.00 0.00 C
|
| 108 |
+
ATOM 98 C ASP A 8 -2.303 -11.994 -1.653 1.00 0.00 C
|
| 109 |
+
ATOM 99 O ASP A 8 -1.530 -11.034 -1.636 1.00 0.00 O
|
| 110 |
+
ATOM 100 CB ASP A 8 -0.688 -13.817 -2.242 1.00 0.00 C
|
| 111 |
+
ATOM 101 CG ASP A 8 -0.655 -14.458 -0.865 1.00 0.00 C
|
| 112 |
+
ATOM 102 OD1 ASP A 8 -1.729 -14.800 -0.326 1.00 0.00 O
|
| 113 |
+
ATOM 103 OD2 ASP A 8 0.455 -14.619 -0.314 1.00 0.00 O
|
| 114 |
+
ATOM 104 H ASP A 8 -1.269 -12.368 -4.398 1.00 0.00 H
|
| 115 |
+
ATOM 105 HA ASP A 8 -2.822 -13.923 -2.398 1.00 0.00 H
|
| 116 |
+
ATOM 106 1HB ASP A 8 -0.450 -14.578 -2.986 1.00 0.00 H
|
| 117 |
+
ATOM 107 2HB ASP A 8 0.092 -13.056 -2.291 1.00 0.00 H
|
| 118 |
+
ATOM 108 N PHE A 9 -3.266 -11.962 -0.783 1.00 0.00 N
|
| 119 |
+
ATOM 109 CA PHE A 9 -3.849 -10.910 0.041 1.00 0.00 C
|
| 120 |
+
ATOM 110 C PHE A 9 -3.011 -10.675 1.292 1.00 0.00 C
|
| 121 |
+
ATOM 111 O PHE A 9 -2.753 -9.530 1.668 1.00 0.00 O
|
| 122 |
+
ATOM 112 CB PHE A 9 -5.287 -11.265 0.431 1.00 0.00 C
|
| 123 |
+
ATOM 113 CG PHE A 9 -5.927 -10.270 1.361 1.00 0.00 C
|
| 124 |
+
ATOM 114 CD1 PHE A 9 -6.065 -10.551 2.715 1.00 0.00 C
|
| 125 |
+
ATOM 115 CD2 PHE A 9 -6.392 -9.052 0.880 1.00 0.00 C
|
| 126 |
+
ATOM 116 CE1 PHE A 9 -6.657 -9.631 3.578 1.00 0.00 C
|
| 127 |
+
ATOM 117 CE2 PHE A 9 -6.985 -8.128 1.737 1.00 0.00 C
|
| 128 |
+
ATOM 118 CZ PHE A 9 -7.117 -8.420 3.084 1.00 0.00 C
|
| 129 |
+
ATOM 119 H PHE A 9 -3.638 -12.899 -0.720 1.00 0.00 H
|
| 130 |
+
ATOM 120 HA PHE A 9 -3.864 -9.985 -0.538 1.00 0.00 H
|
| 131 |
+
ATOM 121 1HB PHE A 9 -5.900 -11.335 -0.466 1.00 0.00 H
|
| 132 |
+
ATOM 122 2HB PHE A 9 -5.302 -12.241 0.914 1.00 0.00 H
|
| 133 |
+
ATOM 123 HD1 PHE A 9 -5.703 -11.504 3.101 1.00 0.00 H
|
| 134 |
+
ATOM 124 HD2 PHE A 9 -6.288 -8.823 -0.181 1.00 0.00 H
|
| 135 |
+
ATOM 125 HE1 PHE A 9 -6.757 -9.865 4.638 1.00 0.00 H
|
| 136 |
+
ATOM 126 HE2 PHE A 9 -7.346 -7.176 1.349 1.00 0.00 H
|
| 137 |
+
ATOM 127 HZ PHE A 9 -7.583 -7.699 3.754 1.00 0.00 H
|
| 138 |
+
ATOM 128 N LEU A 10 -2.408 -11.772 1.685 1.00 0.00 N
|
| 139 |
+
ATOM 129 CA LEU A 10 -1.685 -11.681 2.949 1.00 0.00 C
|
| 140 |
+
ATOM 130 C LEU A 10 -0.314 -11.047 2.747 1.00 0.00 C
|
| 141 |
+
ATOM 131 O LEU A 10 0.246 -10.450 3.667 1.00 0.00 O
|
| 142 |
+
ATOM 132 CB LEU A 10 -1.532 -13.068 3.579 1.00 0.00 C
|
| 143 |
+
ATOM 133 CG LEU A 10 -2.786 -13.666 4.218 1.00 0.00 C
|
| 144 |
+
ATOM 134 CD1 LEU A 10 -2.636 -15.176 4.369 1.00 0.00 C
|
| 145 |
+
ATOM 135 CD2 LEU A 10 -3.062 -13.013 5.568 1.00 0.00 C
|
| 146 |
+
ATOM 136 H LEU A 10 -2.413 -12.648 1.183 1.00 0.00 H
|
| 147 |
+
ATOM 137 HA LEU A 10 -2.256 -11.050 3.629 1.00 0.00 H
|
| 148 |
+
ATOM 138 1HB LEU A 10 -1.196 -13.763 2.811 1.00 0.00 H
|
| 149 |
+
ATOM 139 2HB LEU A 10 -0.766 -13.016 4.353 1.00 0.00 H
|
| 150 |
+
ATOM 140 HG LEU A 10 -3.642 -13.500 3.564 1.00 0.00 H
|
| 151 |
+
ATOM 141 1HD1 LEU A 10 -3.537 -15.587 4.825 1.00 0.00 H
|
| 152 |
+
ATOM 142 2HD1 LEU A 10 -2.489 -15.627 3.388 1.00 0.00 H
|
| 153 |
+
ATOM 143 3HD1 LEU A 10 -1.777 -15.395 5.002 1.00 0.00 H
|
| 154 |
+
ATOM 144 1HD2 LEU A 10 -3.959 -13.451 6.008 1.00 0.00 H
|
| 155 |
+
ATOM 145 2HD2 LEU A 10 -2.214 -13.179 6.233 1.00 0.00 H
|
| 156 |
+
ATOM 146 3HD2 LEU A 10 -3.211 -11.942 5.430 1.00 0.00 H
|
| 157 |
+
TER
|
| 158 |
+
score 52.464
|
| 159 |
+
silent_score 52.464
|
| 160 |
+
time 0
|
| 161 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_103_75_0001.pdb
ADDED
|
@@ -0,0 +1,179 @@
|
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|
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|
|
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|
|
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|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N ARG A 1 C SER A 10 1.29
|
| 11 |
+
ATOM 1 N ARG A 1 11.523 -10.438 7.275 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ARG A 1 11.996 -10.998 8.537 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ARG A 1 12.904 -10.015 9.268 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ARG A 1 13.103 -10.121 10.478 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ARG A 1 12.736 -12.316 8.297 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG ARG A 1 13.086 -13.067 9.572 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD ARG A 1 13.474 -14.511 9.287 1.00 0.00 C
|
| 18 |
+
ATOM 8 NE ARG A 1 14.036 -15.161 10.468 1.00 0.00 N
|
| 19 |
+
ATOM 9 CZ ARG A 1 13.645 -16.341 10.942 1.00 0.00 C
|
| 20 |
+
ATOM 10 NH1 ARG A 1 12.678 -17.026 10.343 1.00 0.00 N
|
| 21 |
+
ATOM 11 NH2 ARG A 1 14.225 -16.840 12.024 1.00 0.00 N
|
| 22 |
+
ATOM 12 H ARG A 1 11.533 -11.015 6.446 1.00 0.00 H
|
| 23 |
+
ATOM 13 HA ARG A 1 11.133 -11.195 9.173 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HB ARG A 1 12.124 -12.969 7.676 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HB ARG A 1 13.661 -12.120 7.754 1.00 0.00 H
|
| 26 |
+
ATOM 16 1HG ARG A 1 13.927 -12.577 10.064 1.00 0.00 H
|
| 27 |
+
ATOM 17 2HG ARG A 1 12.225 -13.069 10.241 1.00 0.00 H
|
| 28 |
+
ATOM 18 1HD ARG A 1 12.592 -15.070 8.975 1.00 0.00 H
|
| 29 |
+
ATOM 19 2HD ARG A 1 14.220 -14.537 8.493 1.00 0.00 H
|
| 30 |
+
ATOM 20 HE ARG A 1 14.776 -14.680 10.962 1.00 0.00 H
|
| 31 |
+
ATOM 21 1HH1 ARG A 1 12.231 -16.652 9.518 1.00 0.00 H
|
| 32 |
+
ATOM 22 2HH1 ARG A 1 12.390 -17.921 10.712 1.00 0.00 H
|
| 33 |
+
ATOM 23 1HH2 ARG A 1 14.962 -16.324 12.486 1.00 0.00 H
|
| 34 |
+
ATOM 24 2HH2 ARG A 1 13.931 -17.735 12.387 1.00 0.00 H
|
| 35 |
+
ATOM 25 N ASP A 2 13.409 -9.106 8.494 1.00 0.00 N
|
| 36 |
+
ATOM 26 CA ASP A 2 14.393 -8.194 9.069 1.00 0.00 C
|
| 37 |
+
ATOM 27 C ASP A 2 13.907 -6.748 9.002 1.00 0.00 C
|
| 38 |
+
ATOM 28 O ASP A 2 14.518 -5.854 9.591 1.00 0.00 O
|
| 39 |
+
ATOM 29 CB ASP A 2 15.736 -8.331 8.348 1.00 0.00 C
|
| 40 |
+
ATOM 30 CG ASP A 2 16.364 -9.703 8.518 1.00 0.00 C
|
| 41 |
+
ATOM 31 OD1 ASP A 2 16.362 -10.239 9.648 1.00 0.00 O
|
| 42 |
+
ATOM 32 OD2 ASP A 2 16.867 -10.252 7.515 1.00 0.00 O
|
| 43 |
+
ATOM 33 H ASP A 2 13.153 -9.004 7.522 1.00 0.00 H
|
| 44 |
+
ATOM 34 HA ASP A 2 14.533 -8.453 10.119 1.00 0.00 H
|
| 45 |
+
ATOM 35 1HB ASP A 2 15.598 -8.141 7.283 1.00 0.00 H
|
| 46 |
+
ATOM 36 2HB ASP A 2 16.431 -7.581 8.727 1.00 0.00 H
|
| 47 |
+
ATOM 37 N GLY A 3 12.801 -6.515 8.693 1.00 0.00 N
|
| 48 |
+
ATOM 38 CA GLY A 3 12.217 -5.183 8.672 1.00 0.00 C
|
| 49 |
+
ATOM 39 C GLY A 3 11.352 -4.930 7.452 1.00 0.00 C
|
| 50 |
+
ATOM 40 O GLY A 3 11.033 -5.859 6.707 1.00 0.00 O
|
| 51 |
+
ATOM 41 H GLY A 3 12.232 -7.306 8.427 1.00 0.00 H
|
| 52 |
+
ATOM 42 1HA GLY A 3 11.611 -5.037 9.566 1.00 0.00 H
|
| 53 |
+
ATOM 43 2HA GLY A 3 13.011 -4.437 8.697 1.00 0.00 H
|
| 54 |
+
ATOM 44 N TRP A 4 10.881 -3.679 7.285 1.00 0.00 N
|
| 55 |
+
ATOM 45 CA TRP A 4 9.730 -3.362 6.446 1.00 0.00 C
|
| 56 |
+
ATOM 46 C TRP A 4 10.174 -2.779 5.109 1.00 0.00 C
|
| 57 |
+
ATOM 47 O TRP A 4 11.097 -1.964 5.056 1.00 0.00 O
|
| 58 |
+
ATOM 48 CB TRP A 4 8.797 -2.381 7.161 1.00 0.00 C
|
| 59 |
+
ATOM 49 CG TRP A 4 8.432 -2.793 8.556 1.00 0.00 C
|
| 60 |
+
ATOM 50 CD1 TRP A 4 9.149 -2.564 9.697 1.00 0.00 C
|
| 61 |
+
ATOM 51 CD2 TRP A 4 7.261 -3.512 8.955 1.00 0.00 C
|
| 62 |
+
ATOM 52 NE1 TRP A 4 8.494 -3.097 10.783 1.00 0.00 N
|
| 63 |
+
ATOM 53 CE2 TRP A 4 7.333 -3.683 10.355 1.00 0.00 C
|
| 64 |
+
ATOM 54 CE3 TRP A 4 6.156 -4.027 8.264 1.00 0.00 C
|
| 65 |
+
ATOM 55 CZ2 TRP A 4 6.341 -4.350 11.078 1.00 0.00 C
|
| 66 |
+
ATOM 56 CZ3 TRP A 4 5.169 -4.689 8.985 1.00 0.00 C
|
| 67 |
+
ATOM 57 CH2 TRP A 4 5.271 -4.844 10.378 1.00 0.00 C
|
| 68 |
+
ATOM 58 H TRP A 4 11.357 -2.932 7.770 1.00 0.00 H
|
| 69 |
+
ATOM 59 HA TRP A 4 9.181 -4.283 6.249 1.00 0.00 H
|
| 70 |
+
ATOM 60 1HB TRP A 4 9.270 -1.400 7.211 1.00 0.00 H
|
| 71 |
+
ATOM 61 2HB TRP A 4 7.876 -2.272 6.589 1.00 0.00 H
|
| 72 |
+
ATOM 62 HD1 TRP A 4 10.100 -2.037 9.739 1.00 0.00 H
|
| 73 |
+
ATOM 63 HE1 TRP A 4 8.816 -3.063 11.739 1.00 0.00 H
|
| 74 |
+
ATOM 64 HE3 TRP A 4 6.071 -3.909 7.184 1.00 0.00 H
|
| 75 |
+
ATOM 65 HZ2 TRP A 4 6.400 -4.480 12.159 1.00 0.00 H
|
| 76 |
+
ATOM 66 HZ3 TRP A 4 4.312 -5.087 8.442 1.00 0.00 H
|
| 77 |
+
ATOM 67 HH2 TRP A 4 4.479 -5.371 10.911 1.00 0.00 H
|
| 78 |
+
ATOM 68 N VAL A 5 9.751 -3.191 4.036 1.00 0.00 N
|
| 79 |
+
ATOM 69 CA VAL A 5 9.898 -2.519 2.749 1.00 0.00 C
|
| 80 |
+
ATOM 70 C VAL A 5 8.521 -2.258 2.143 1.00 0.00 C
|
| 81 |
+
ATOM 71 O VAL A 5 7.632 -3.110 2.215 1.00 0.00 O
|
| 82 |
+
ATOM 72 CB VAL A 5 10.763 -3.346 1.772 1.00 0.00 C
|
| 83 |
+
ATOM 73 CG1 VAL A 5 10.988 -2.580 0.469 1.00 0.00 C
|
| 84 |
+
ATOM 74 CG2 VAL A 5 12.098 -3.709 2.419 1.00 0.00 C
|
| 85 |
+
ATOM 75 H VAL A 5 9.263 -4.074 4.077 1.00 0.00 H
|
| 86 |
+
ATOM 76 HA VAL A 5 10.393 -1.561 2.913 1.00 0.00 H
|
| 87 |
+
ATOM 77 HB VAL A 5 10.229 -4.260 1.513 1.00 0.00 H
|
| 88 |
+
ATOM 78 1HG1 VAL A 5 11.599 -3.180 -0.205 1.00 0.00 H
|
| 89 |
+
ATOM 79 2HG1 VAL A 5 10.027 -2.372 -0.001 1.00 0.00 H
|
| 90 |
+
ATOM 80 3HG1 VAL A 5 11.499 -1.642 0.682 1.00 0.00 H
|
| 91 |
+
ATOM 81 1HG2 VAL A 5 12.695 -4.292 1.718 1.00 0.00 H
|
| 92 |
+
ATOM 82 2HG2 VAL A 5 12.634 -2.797 2.683 1.00 0.00 H
|
| 93 |
+
ATOM 83 3HG2 VAL A 5 11.918 -4.297 3.319 1.00 0.00 H
|
| 94 |
+
ATOM 84 N MET A 6 8.188 -1.411 2.087 1.00 0.00 N
|
| 95 |
+
ATOM 85 CA MET A 6 7.046 -0.645 1.597 1.00 0.00 C
|
| 96 |
+
ATOM 86 C MET A 6 5.952 -1.573 1.078 1.00 0.00 C
|
| 97 |
+
ATOM 87 O MET A 6 4.772 -1.374 1.374 1.00 0.00 O
|
| 98 |
+
ATOM 88 CB MET A 6 7.479 0.320 0.492 1.00 0.00 C
|
| 99 |
+
ATOM 89 CG MET A 6 6.344 1.165 -0.063 1.00 0.00 C
|
| 100 |
+
ATOM 90 SD MET A 6 6.917 2.373 -1.320 1.00 0.00 S
|
| 101 |
+
ATOM 91 CE MET A 6 5.724 3.712 -1.045 1.00 0.00 C
|
| 102 |
+
ATOM 92 H MET A 6 8.944 -0.926 2.549 1.00 0.00 H
|
| 103 |
+
ATOM 93 HA MET A 6 6.638 -0.065 2.424 1.00 0.00 H
|
| 104 |
+
ATOM 94 1HB MET A 6 8.246 0.991 0.875 1.00 0.00 H
|
| 105 |
+
ATOM 95 2HB MET A 6 7.919 -0.244 -0.332 1.00 0.00 H
|
| 106 |
+
ATOM 96 1HG MET A 6 5.598 0.516 -0.521 1.00 0.00 H
|
| 107 |
+
ATOM 97 2HG MET A 6 5.867 1.712 0.750 1.00 0.00 H
|
| 108 |
+
ATOM 98 1HE MET A 6 5.932 4.532 -1.733 1.00 0.00 H
|
| 109 |
+
ATOM 99 2HE MET A 6 4.713 3.340 -1.217 1.00 0.00 H
|
| 110 |
+
ATOM 100 3HE MET A 6 5.809 4.070 -0.018 1.00 0.00 H
|
| 111 |
+
ATOM 101 N THR A 7 6.272 -2.854 0.661 1.00 0.00 N
|
| 112 |
+
ATOM 102 CA THR A 7 5.182 -3.726 0.237 1.00 0.00 C
|
| 113 |
+
ATOM 103 C THR A 7 5.497 -5.183 0.562 1.00 0.00 C
|
| 114 |
+
ATOM 104 O THR A 7 4.646 -6.060 0.396 1.00 0.00 O
|
| 115 |
+
ATOM 105 CB THR A 7 4.904 -3.582 -1.270 1.00 0.00 C
|
| 116 |
+
ATOM 106 OG1 THR A 7 3.514 -3.822 -1.520 1.00 0.00 O
|
| 117 |
+
ATOM 107 CG2 THR A 7 5.733 -4.574 -2.079 1.00 0.00 C
|
| 118 |
+
ATOM 108 H THR A 7 7.219 -3.204 0.639 1.00 0.00 H
|
| 119 |
+
ATOM 109 HA THR A 7 4.280 -3.441 0.779 1.00 0.00 H
|
| 120 |
+
ATOM 110 HB THR A 7 5.153 -2.571 -1.591 1.00 0.00 H
|
| 121 |
+
ATOM 111 HG1 THR A 7 3.070 -4.018 -0.692 1.00 0.00 H
|
| 122 |
+
ATOM 112 1HG2 THR A 7 5.516 -4.449 -3.140 1.00 0.00 H
|
| 123 |
+
ATOM 113 2HG2 THR A 7 6.793 -4.393 -1.901 1.00 0.00 H
|
| 124 |
+
ATOM 114 3HG2 THR A 7 5.483 -5.590 -1.775 1.00 0.00 H
|
| 125 |
+
ATOM 115 N GLU A 8 5.803 -5.400 1.764 1.00 0.00 N
|
| 126 |
+
ATOM 116 CA GLU A 8 5.843 -6.744 2.334 1.00 0.00 C
|
| 127 |
+
ATOM 117 C GLU A 8 6.671 -6.776 3.615 1.00 0.00 C
|
| 128 |
+
ATOM 118 O GLU A 8 7.704 -6.110 3.709 1.00 0.00 O
|
| 129 |
+
ATOM 119 CB GLU A 8 6.405 -7.742 1.318 1.00 0.00 C
|
| 130 |
+
ATOM 120 CG GLU A 8 6.224 -9.198 1.722 1.00 0.00 C
|
| 131 |
+
ATOM 121 CD GLU A 8 6.703 -10.178 0.663 1.00 0.00 C
|
| 132 |
+
ATOM 122 OE1 GLU A 8 7.834 -10.699 0.785 1.00 0.00 O
|
| 133 |
+
ATOM 123 OE2 GLU A 8 5.940 -10.426 -0.298 1.00 0.00 O
|
| 134 |
+
ATOM 124 H GLU A 8 6.028 -4.610 2.351 1.00 0.00 H
|
| 135 |
+
ATOM 125 HA GLU A 8 4.825 -7.042 2.589 1.00 0.00 H
|
| 136 |
+
ATOM 126 1HB GLU A 8 5.918 -7.593 0.354 1.00 0.00 H
|
| 137 |
+
ATOM 127 2HB GLU A 8 7.470 -7.558 1.178 1.00 0.00 H
|
| 138 |
+
ATOM 128 1HG GLU A 8 6.778 -9.380 2.642 1.00 0.00 H
|
| 139 |
+
ATOM 129 2HG GLU A 8 5.169 -9.380 1.924 1.00 0.00 H
|
| 140 |
+
ATOM 130 N TRP A 9 6.325 -7.580 4.528 1.00 0.00 N
|
| 141 |
+
ATOM 131 CA TRP A 9 7.127 -7.861 5.714 1.00 0.00 C
|
| 142 |
+
ATOM 132 C TRP A 9 8.216 -8.884 5.405 1.00 0.00 C
|
| 143 |
+
ATOM 133 O TRP A 9 7.932 -9.961 4.877 1.00 0.00 O
|
| 144 |
+
ATOM 134 CB TRP A 9 6.241 -8.369 6.854 1.00 0.00 C
|
| 145 |
+
ATOM 135 CG TRP A 9 6.981 -8.630 8.132 1.00 0.00 C
|
| 146 |
+
ATOM 136 CD1 TRP A 9 7.583 -7.704 8.939 1.00 0.00 C
|
| 147 |
+
ATOM 137 CD2 TRP A 9 7.203 -9.903 8.746 1.00 0.00 C
|
| 148 |
+
ATOM 138 NE1 TRP A 9 8.165 -8.326 10.019 1.00 0.00 N
|
| 149 |
+
ATOM 139 CE2 TRP A 9 7.946 -9.674 9.925 1.00 0.00 C
|
| 150 |
+
ATOM 140 CE3 TRP A 9 6.844 -11.216 8.415 1.00 0.00 C
|
| 151 |
+
ATOM 141 CZ2 TRP A 9 8.338 -10.712 10.775 1.00 0.00 C
|
| 152 |
+
ATOM 142 CZ3 TRP A 9 7.234 -12.247 9.261 1.00 0.00 C
|
| 153 |
+
ATOM 143 CH2 TRP A 9 7.973 -11.987 10.427 1.00 0.00 C
|
| 154 |
+
ATOM 144 H TRP A 9 5.437 -8.047 4.413 1.00 0.00 H
|
| 155 |
+
ATOM 145 HA TRP A 9 7.608 -6.937 6.033 1.00 0.00 H
|
| 156 |
+
ATOM 146 1HB TRP A 9 5.458 -7.639 7.060 1.00 0.00 H
|
| 157 |
+
ATOM 147 2HB TRP A 9 5.753 -9.295 6.551 1.00 0.00 H
|
| 158 |
+
ATOM 148 HD1 TRP A 9 7.599 -6.632 8.753 1.00 0.00 H
|
| 159 |
+
ATOM 149 HE1 TRP A 9 8.672 -7.865 10.761 1.00 0.00 H
|
| 160 |
+
ATOM 150 HE3 TRP A 9 6.268 -11.424 7.514 1.00 0.00 H
|
| 161 |
+
ATOM 151 HZ2 TRP A 9 8.911 -10.531 11.685 1.00 0.00 H
|
| 162 |
+
ATOM 152 HZ3 TRP A 9 6.952 -13.266 8.996 1.00 0.00 H
|
| 163 |
+
ATOM 153 HH2 TRP A 9 8.262 -12.820 11.068 1.00 0.00 H
|
| 164 |
+
ATOM 154 N SER A 10 9.330 -8.108 5.547 1.00 0.00 N
|
| 165 |
+
ATOM 155 CA SER A 10 10.444 -9.046 5.452 1.00 0.00 C
|
| 166 |
+
ATOM 156 C SER A 10 11.046 -9.330 6.824 1.00 0.00 C
|
| 167 |
+
ATOM 157 O SER A 10 11.126 -8.442 7.673 1.00 0.00 O
|
| 168 |
+
ATOM 158 CB SER A 10 11.523 -8.503 4.514 1.00 0.00 C
|
| 169 |
+
ATOM 159 OG SER A 10 10.943 -7.970 3.336 1.00 0.00 O
|
| 170 |
+
ATOM 160 H SER A 10 9.524 -7.127 5.689 1.00 0.00 H
|
| 171 |
+
ATOM 161 HA SER A 10 10.070 -9.987 5.046 1.00 0.00 H
|
| 172 |
+
ATOM 162 1HB SER A 10 12.094 -7.729 5.026 1.00 0.00 H
|
| 173 |
+
ATOM 163 2HB SER A 10 12.215 -9.303 4.254 1.00 0.00 H
|
| 174 |
+
ATOM 164 HG SER A 10 9.995 -8.089 3.430 1.00 0.00 H
|
| 175 |
+
TER
|
| 176 |
+
score 76.816
|
| 177 |
+
silent_score 76.816
|
| 178 |
+
time 0
|
| 179 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_104_180_0001.pdb
ADDED
|
@@ -0,0 +1,181 @@
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|
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|
|
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|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
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|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N LYS A 1 C THR A 10 1.23
|
| 11 |
+
ATOM 1 N LYS A 1 -1.889 0.194 -1.361 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA LYS A 1 -2.081 0.615 0.023 1.00 0.00 C
|
| 13 |
+
ATOM 3 C LYS A 1 -1.473 -0.393 0.994 1.00 0.00 C
|
| 14 |
+
ATOM 4 O LYS A 1 -1.390 -0.140 2.196 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB LYS A 1 -3.568 0.803 0.326 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG LYS A 1 -4.393 1.248 -0.873 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD LYS A 1 -5.861 1.422 -0.508 1.00 0.00 C
|
| 18 |
+
ATOM 8 CE LYS A 1 -6.692 1.840 -1.713 1.00 0.00 C
|
| 19 |
+
ATOM 9 NZ LYS A 1 -8.141 1.961 -1.372 1.00 0.00 N
|
| 20 |
+
ATOM 10 H LYS A 1 -2.192 0.803 -2.107 1.00 0.00 H
|
| 21 |
+
ATOM 11 HA LYS A 1 -1.573 1.569 0.168 1.00 0.00 H
|
| 22 |
+
ATOM 12 1HB LYS A 1 -3.986 -0.134 0.695 1.00 0.00 H
|
| 23 |
+
ATOM 13 2HB LYS A 1 -3.688 1.547 1.114 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HG LYS A 1 -4.008 2.197 -1.248 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HG LYS A 1 -4.312 0.505 -1.666 1.00 0.00 H
|
| 26 |
+
ATOM 16 1HD LYS A 1 -6.253 0.482 -0.118 1.00 0.00 H
|
| 27 |
+
ATOM 17 2HD LYS A 1 -5.956 2.184 0.266 1.00 0.00 H
|
| 28 |
+
ATOM 18 1HE LYS A 1 -6.336 2.800 -2.085 1.00 0.00 H
|
| 29 |
+
ATOM 19 2HE LYS A 1 -6.578 1.102 -2.507 1.00 0.00 H
|
| 30 |
+
ATOM 20 1HZ LYS A 1 -8.659 2.239 -2.194 1.00 0.00 H
|
| 31 |
+
ATOM 21 2HZ LYS A 1 -8.486 1.070 -1.042 1.00 0.00 H
|
| 32 |
+
ATOM 22 3HZ LYS A 1 -8.260 2.656 -0.649 1.00 0.00 H
|
| 33 |
+
ATOM 23 N HIS A 2 -0.949 -1.763 0.460 1.00 0.00 N
|
| 34 |
+
ATOM 24 CA HIS A 2 -0.328 -2.678 1.412 1.00 0.00 C
|
| 35 |
+
ATOM 25 C HIS A 2 0.542 -3.708 0.699 1.00 0.00 C
|
| 36 |
+
ATOM 26 O HIS A 2 1.073 -4.623 1.332 1.00 0.00 O
|
| 37 |
+
ATOM 27 CB HIS A 2 -1.394 -3.382 2.252 1.00 0.00 C
|
| 38 |
+
ATOM 28 CG HIS A 2 -2.266 -2.444 3.025 1.00 0.00 C
|
| 39 |
+
ATOM 29 ND1 HIS A 2 -3.518 -2.065 2.593 1.00 0.00 N
|
| 40 |
+
ATOM 30 CD2 HIS A 2 -2.064 -1.812 4.205 1.00 0.00 C
|
| 41 |
+
ATOM 31 CE1 HIS A 2 -4.050 -1.237 3.476 1.00 0.00 C
|
| 42 |
+
ATOM 32 NE2 HIS A 2 -3.188 -1.067 4.464 1.00 0.00 N
|
| 43 |
+
ATOM 33 H HIS A 2 -1.023 -2.037 -0.509 1.00 0.00 H
|
| 44 |
+
ATOM 34 HA HIS A 2 0.319 -2.118 2.086 1.00 0.00 H
|
| 45 |
+
ATOM 35 1HB HIS A 2 -2.031 -3.983 1.602 1.00 0.00 H
|
| 46 |
+
ATOM 36 2HB HIS A 2 -0.913 -4.060 2.957 1.00 0.00 H
|
| 47 |
+
ATOM 37 HD2 HIS A 2 -1.175 -1.881 4.832 1.00 0.00 H
|
| 48 |
+
ATOM 38 HE1 HIS A 2 -5.033 -0.773 3.403 1.00 0.00 H
|
| 49 |
+
ATOM 39 HE2 HIS A 2 -3.329 -0.486 5.278 1.00 0.00 H
|
| 50 |
+
ATOM 40 N LYS A 3 0.674 -3.636 -0.416 1.00 0.00 N
|
| 51 |
+
ATOM 41 CA LYS A 3 1.406 -4.649 -1.170 1.00 0.00 C
|
| 52 |
+
ATOM 42 C LYS A 3 1.885 -4.099 -2.510 1.00 0.00 C
|
| 53 |
+
ATOM 43 O LYS A 3 1.229 -3.242 -3.105 1.00 0.00 O
|
| 54 |
+
ATOM 44 CB LYS A 3 0.535 -5.887 -1.392 1.00 0.00 C
|
| 55 |
+
ATOM 45 CG LYS A 3 1.292 -7.084 -1.948 1.00 0.00 C
|
| 56 |
+
ATOM 46 CD LYS A 3 0.413 -8.328 -1.994 1.00 0.00 C
|
| 57 |
+
ATOM 47 CE LYS A 3 1.184 -9.540 -2.497 1.00 0.00 C
|
| 58 |
+
ATOM 48 NZ LYS A 3 0.346 -10.776 -2.481 1.00 0.00 N
|
| 59 |
+
ATOM 49 H LYS A 3 0.275 -2.849 -0.908 1.00 0.00 H
|
| 60 |
+
ATOM 50 HA LYS A 3 2.285 -4.941 -0.594 1.00 0.00 H
|
| 61 |
+
ATOM 51 1HB LYS A 3 0.078 -6.184 -0.448 1.00 0.00 H
|
| 62 |
+
ATOM 52 2HB LYS A 3 -0.272 -5.645 -2.084 1.00 0.00 H
|
| 63 |
+
ATOM 53 1HG LYS A 3 1.639 -6.859 -2.957 1.00 0.00 H
|
| 64 |
+
ATOM 54 2HG LYS A 3 2.160 -7.288 -1.322 1.00 0.00 H
|
| 65 |
+
ATOM 55 1HD LYS A 3 0.032 -8.542 -0.994 1.00 0.00 H
|
| 66 |
+
ATOM 56 2HD LYS A 3 -0.434 -8.151 -2.656 1.00 0.00 H
|
| 67 |
+
ATOM 57 1HE LYS A 3 1.524 -9.358 -3.515 1.00 0.00 H
|
| 68 |
+
ATOM 58 2HE LYS A 3 2.060 -9.701 -1.868 1.00 0.00 H
|
| 69 |
+
ATOM 59 1HZ LYS A 3 0.890 -11.557 -2.820 1.00 0.00 H
|
| 70 |
+
ATOM 60 2HZ LYS A 3 0.040 -10.964 -1.536 1.00 0.00 H
|
| 71 |
+
ATOM 61 3HZ LYS A 3 -0.460 -10.645 -3.075 1.00 0.00 H
|
| 72 |
+
ATOM 62 N ARG A 4 3.002 -4.589 -2.828 1.00 0.00 N
|
| 73 |
+
ATOM 63 CA ARG A 4 3.570 -4.311 -4.144 1.00 0.00 C
|
| 74 |
+
ATOM 64 C ARG A 4 3.431 -5.517 -5.067 1.00 0.00 C
|
| 75 |
+
ATOM 65 O ARG A 4 3.685 -6.651 -4.657 1.00 0.00 O
|
| 76 |
+
ATOM 66 CB ARG A 4 5.042 -3.912 -4.021 1.00 0.00 C
|
| 77 |
+
ATOM 67 CG ARG A 4 5.537 -3.026 -5.153 1.00 0.00 C
|
| 78 |
+
ATOM 68 CD ARG A 4 7.010 -2.679 -4.995 1.00 0.00 C
|
| 79 |
+
ATOM 69 NE ARG A 4 7.193 -1.387 -4.339 1.00 0.00 N
|
| 80 |
+
ATOM 70 CZ ARG A 4 8.239 -0.586 -4.521 1.00 0.00 C
|
| 81 |
+
ATOM 71 NH1 ARG A 4 9.221 -0.930 -5.346 1.00 0.00 N
|
| 82 |
+
ATOM 72 NH2 ARG A 4 8.303 0.569 -3.874 1.00 0.00 N
|
| 83 |
+
ATOM 73 H ARG A 4 3.515 -5.175 -2.184 1.00 0.00 H
|
| 84 |
+
ATOM 74 HA ARG A 4 3.021 -3.481 -4.590 1.00 0.00 H
|
| 85 |
+
ATOM 75 1HB ARG A 4 5.198 -3.382 -3.083 1.00 0.00 H
|
| 86 |
+
ATOM 76 2HB ARG A 4 5.661 -4.809 -3.997 1.00 0.00 H
|
| 87 |
+
ATOM 77 1HG ARG A 4 5.407 -3.544 -6.104 1.00 0.00 H
|
| 88 |
+
ATOM 78 2HG ARG A 4 4.966 -2.097 -5.165 1.00 0.00 H
|
| 89 |
+
ATOM 79 1HD ARG A 4 7.501 -3.442 -4.392 1.00 0.00 H
|
| 90 |
+
ATOM 80 2HD ARG A 4 7.480 -2.635 -5.977 1.00 0.00 H
|
| 91 |
+
ATOM 81 HE ARG A 4 6.473 -1.078 -3.700 1.00 0.00 H
|
| 92 |
+
ATOM 82 1HH1 ARG A 4 9.179 -1.808 -5.843 1.00 0.00 H
|
| 93 |
+
ATOM 83 2HH1 ARG A 4 10.010 -0.314 -5.476 1.00 0.00 H
|
| 94 |
+
ATOM 84 1HH2 ARG A 4 7.559 0.838 -3.245 1.00 0.00 H
|
| 95 |
+
ATOM 85 2HH2 ARG A 4 9.095 1.180 -4.009 1.00 0.00 H
|
| 96 |
+
ATOM 86 N VAL A 5 2.676 -5.167 -6.098 1.00 0.00 N
|
| 97 |
+
ATOM 87 CA VAL A 5 2.748 -6.168 -7.158 1.00 0.00 C
|
| 98 |
+
ATOM 88 C VAL A 5 3.383 -5.556 -8.405 1.00 0.00 C
|
| 99 |
+
ATOM 89 O VAL A 5 3.308 -4.343 -8.615 1.00 0.00 O
|
| 100 |
+
ATOM 90 CB VAL A 5 1.352 -6.738 -7.496 1.00 0.00 C
|
| 101 |
+
ATOM 91 CG1 VAL A 5 1.460 -8.187 -7.967 1.00 0.00 C
|
| 102 |
+
ATOM 92 CG2 VAL A 5 0.426 -6.634 -6.286 1.00 0.00 C
|
| 103 |
+
ATOM 93 H VAL A 5 2.097 -4.350 -6.231 1.00 0.00 H
|
| 104 |
+
ATOM 94 HA VAL A 5 3.376 -6.991 -6.815 1.00 0.00 H
|
| 105 |
+
ATOM 95 HB VAL A 5 0.928 -6.169 -8.323 1.00 0.00 H
|
| 106 |
+
ATOM 96 1HG1 VAL A 5 0.466 -8.569 -8.200 1.00 0.00 H
|
| 107 |
+
ATOM 97 2HG1 VAL A 5 2.084 -8.234 -8.859 1.00 0.00 H
|
| 108 |
+
ATOM 98 3HG1 VAL A 5 1.905 -8.794 -7.179 1.00 0.00 H
|
| 109 |
+
ATOM 99 1HG2 VAL A 5 -0.553 -7.039 -6.541 1.00 0.00 H
|
| 110 |
+
ATOM 100 2HG2 VAL A 5 0.848 -7.200 -5.455 1.00 0.00 H
|
| 111 |
+
ATOM 101 3HG2 VAL A 5 0.321 -5.588 -5.997 1.00 0.00 H
|
| 112 |
+
ATOM 102 N ALA A 6 4.364 -6.213 -8.958 1.00 0.00 N
|
| 113 |
+
ATOM 103 CA ALA A 6 5.188 -5.861 -10.112 1.00 0.00 C
|
| 114 |
+
ATOM 104 C ALA A 6 4.803 -4.492 -10.664 1.00 0.00 C
|
| 115 |
+
ATOM 105 O ALA A 6 3.858 -4.375 -11.448 1.00 0.00 O
|
| 116 |
+
ATOM 106 CB ALA A 6 5.061 -6.925 -11.200 1.00 0.00 C
|
| 117 |
+
ATOM 107 H ALA A 6 4.536 -7.085 -8.478 1.00 0.00 H
|
| 118 |
+
ATOM 108 HA ALA A 6 6.227 -5.813 -9.785 1.00 0.00 H
|
| 119 |
+
ATOM 109 1HB ALA A 6 5.681 -6.649 -12.053 1.00 0.00 H
|
| 120 |
+
ATOM 110 2HB ALA A 6 5.391 -7.887 -10.808 1.00 0.00 H
|
| 121 |
+
ATOM 111 3HB ALA A 6 4.022 -7.000 -11.516 1.00 0.00 H
|
| 122 |
+
ATOM 112 N GLY A 7 5.342 -3.439 -10.023 1.00 0.00 N
|
| 123 |
+
ATOM 113 CA GLY A 7 5.336 -2.101 -10.592 1.00 0.00 C
|
| 124 |
+
ATOM 114 C GLY A 7 4.193 -1.241 -10.084 1.00 0.00 C
|
| 125 |
+
ATOM 115 O GLY A 7 4.184 -0.026 -10.293 1.00 0.00 O
|
| 126 |
+
ATOM 116 H GLY A 7 5.764 -3.587 -9.117 1.00 0.00 H
|
| 127 |
+
ATOM 117 1HA GLY A 7 6.277 -1.603 -10.360 1.00 0.00 H
|
| 128 |
+
ATOM 118 2HA GLY A 7 5.267 -2.168 -11.677 1.00 0.00 H
|
| 129 |
+
ATOM 119 N GLU A 8 3.228 -1.710 -9.426 1.00 0.00 N
|
| 130 |
+
ATOM 120 CA GLU A 8 2.113 -0.955 -8.862 1.00 0.00 C
|
| 131 |
+
ATOM 121 C GLU A 8 1.998 -1.181 -7.357 1.00 0.00 C
|
| 132 |
+
ATOM 122 O GLU A 8 2.025 -2.322 -6.892 1.00 0.00 O
|
| 133 |
+
ATOM 123 CB GLU A 8 0.801 -1.338 -9.552 1.00 0.00 C
|
| 134 |
+
ATOM 124 CG GLU A 8 -0.369 -0.433 -9.194 1.00 0.00 C
|
| 135 |
+
ATOM 125 CD GLU A 8 -1.332 -0.212 -10.349 1.00 0.00 C
|
| 136 |
+
ATOM 126 OE1 GLU A 8 -2.296 0.573 -10.195 1.00 0.00 O
|
| 137 |
+
ATOM 127 OE2 GLU A 8 -1.123 -0.829 -11.417 1.00 0.00 O
|
| 138 |
+
ATOM 128 H GLU A 8 3.261 -2.711 -9.295 1.00 0.00 H
|
| 139 |
+
ATOM 129 HA GLU A 8 2.296 0.107 -9.027 1.00 0.00 H
|
| 140 |
+
ATOM 130 1HB GLU A 8 0.936 -1.307 -10.633 1.00 0.00 H
|
| 141 |
+
ATOM 131 2HB GLU A 8 0.534 -2.360 -9.284 1.00 0.00 H
|
| 142 |
+
ATOM 132 1HG GLU A 8 -0.917 -0.877 -8.363 1.00 0.00 H
|
| 143 |
+
ATOM 133 2HG GLU A 8 0.018 0.530 -8.865 1.00 0.00 H
|
| 144 |
+
ATOM 134 N LEU A 9 1.857 0.072 -6.679 1.00 0.00 N
|
| 145 |
+
ATOM 135 CA LEU A 9 1.732 0.035 -5.226 1.00 0.00 C
|
| 146 |
+
ATOM 136 C LEU A 9 0.299 0.332 -4.797 1.00 0.00 C
|
| 147 |
+
ATOM 137 O LEU A 9 -0.318 1.279 -5.290 1.00 0.00 O
|
| 148 |
+
ATOM 138 CB LEU A 9 2.689 1.039 -4.579 1.00 0.00 C
|
| 149 |
+
ATOM 139 CG LEU A 9 2.742 1.037 -3.051 1.00 0.00 C
|
| 150 |
+
ATOM 140 CD1 LEU A 9 3.378 -0.254 -2.545 1.00 0.00 C
|
| 151 |
+
ATOM 141 CD2 LEU A 9 3.509 2.252 -2.541 1.00 0.00 C
|
| 152 |
+
ATOM 142 H LEU A 9 1.840 0.964 -7.152 1.00 0.00 H
|
| 153 |
+
ATOM 143 HA LEU A 9 1.993 -0.965 -4.882 1.00 0.00 H
|
| 154 |
+
ATOM 144 1HB LEU A 9 3.697 0.840 -4.940 1.00 0.00 H
|
| 155 |
+
ATOM 145 2HB LEU A 9 2.404 2.043 -4.894 1.00 0.00 H
|
| 156 |
+
ATOM 146 HG LEU A 9 1.728 1.066 -2.652 1.00 0.00 H
|
| 157 |
+
ATOM 147 1HD1 LEU A 9 3.409 -0.242 -1.455 1.00 0.00 H
|
| 158 |
+
ATOM 148 2HD1 LEU A 9 2.787 -1.107 -2.881 1.00 0.00 H
|
| 159 |
+
ATOM 149 3HD1 LEU A 9 4.392 -0.337 -2.936 1.00 0.00 H
|
| 160 |
+
ATOM 150 1HD2 LEU A 9 3.536 2.234 -1.451 1.00 0.00 H
|
| 161 |
+
ATOM 151 2HD2 LEU A 9 4.527 2.229 -2.929 1.00 0.00 H
|
| 162 |
+
ATOM 152 3HD2 LEU A 9 3.013 3.163 -2.877 1.00 0.00 H
|
| 163 |
+
ATOM 153 N THR A 10 -0.156 -0.677 -4.096 1.00 0.00 N
|
| 164 |
+
ATOM 154 CA THR A 10 -1.413 -0.303 -3.458 1.00 0.00 C
|
| 165 |
+
ATOM 155 C THR A 10 -1.434 -0.754 -2.000 1.00 0.00 C
|
| 166 |
+
ATOM 156 O THR A 10 -1.040 -1.876 -1.682 1.00 0.00 O
|
| 167 |
+
ATOM 157 CB THR A 10 -2.618 -0.906 -4.202 1.00 0.00 C
|
| 168 |
+
ATOM 158 OG1 THR A 10 -2.493 -0.633 -5.603 1.00 0.00 O
|
| 169 |
+
ATOM 159 CG2 THR A 10 -3.930 -0.315 -3.695 1.00 0.00 C
|
| 170 |
+
ATOM 160 H THR A 10 0.214 -1.605 -3.948 1.00 0.00 H
|
| 171 |
+
ATOM 161 HA THR A 10 -1.504 0.783 -3.484 1.00 0.00 H
|
| 172 |
+
ATOM 162 HB THR A 10 -2.636 -1.985 -4.051 1.00 0.00 H
|
| 173 |
+
ATOM 163 HG1 THR A 10 -1.687 -0.136 -5.761 1.00 0.00 H
|
| 174 |
+
ATOM 164 1HG2 THR A 10 -4.763 -0.760 -4.238 1.00 0.00 H
|
| 175 |
+
ATOM 165 2HG2 THR A 10 -4.037 -0.525 -2.631 1.00 0.00 H
|
| 176 |
+
ATOM 166 3HG2 THR A 10 -3.928 0.763 -3.853 1.00 0.00 H
|
| 177 |
+
TER
|
| 178 |
+
score 88.905
|
| 179 |
+
silent_score 88.905
|
| 180 |
+
time 0
|
| 181 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_104_188_0001.pdb
ADDED
|
@@ -0,0 +1,184 @@
|
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|
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|
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|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N LYS A 1 C GLU A 10 1.11
|
| 11 |
+
ATOM 1 N LYS A 1 -0.651 -9.763 -9.632 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA LYS A 1 -0.297 -10.817 -8.686 1.00 0.00 C
|
| 13 |
+
ATOM 3 C LYS A 1 1.128 -10.636 -8.170 1.00 0.00 C
|
| 14 |
+
ATOM 4 O LYS A 1 1.716 -11.559 -7.606 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB LYS A 1 -0.448 -12.194 -9.335 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG LYS A 1 -1.569 -13.036 -8.745 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD LYS A 1 -2.206 -13.935 -9.798 1.00 0.00 C
|
| 18 |
+
ATOM 8 CE LYS A 1 -3.230 -14.879 -9.182 1.00 0.00 C
|
| 19 |
+
ATOM 9 NZ LYS A 1 -4.038 -15.577 -10.227 1.00 0.00 N
|
| 20 |
+
ATOM 10 H LYS A 1 -1.609 -9.680 -9.941 1.00 0.00 H
|
| 21 |
+
ATOM 11 HA LYS A 1 -0.974 -10.758 -7.833 1.00 0.00 H
|
| 22 |
+
ATOM 12 1HB LYS A 1 -0.640 -12.075 -10.402 1.00 0.00 H
|
| 23 |
+
ATOM 13 2HB LYS A 1 0.484 -12.750 -9.230 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HG LYS A 1 -1.173 -13.659 -7.942 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HG LYS A 1 -2.335 -12.382 -8.329 1.00 0.00 H
|
| 26 |
+
ATOM 16 1HD LYS A 1 -2.700 -13.320 -10.551 1.00 0.00 H
|
| 27 |
+
ATOM 17 2HD LYS A 1 -1.432 -14.526 -10.288 1.00 0.00 H
|
| 28 |
+
ATOM 18 1HE LYS A 1 -2.718 -15.624 -8.575 1.00 0.00 H
|
| 29 |
+
ATOM 19 2HE LYS A 1 -3.902 -14.315 -8.535 1.00 0.00 H
|
| 30 |
+
ATOM 20 1HZ LYS A 1 -4.705 -16.192 -9.783 1.00 0.00 H
|
| 31 |
+
ATOM 21 2HZ LYS A 1 -4.531 -14.893 -10.785 1.00 0.00 H
|
| 32 |
+
ATOM 22 3HZ LYS A 1 -3.426 -16.118 -10.821 1.00 0.00 H
|
| 33 |
+
ATOM 23 N GLU A 2 1.701 -9.470 -8.347 1.00 0.00 N
|
| 34 |
+
ATOM 24 CA GLU A 2 2.936 -9.050 -7.692 1.00 0.00 C
|
| 35 |
+
ATOM 25 C GLU A 2 2.743 -7.737 -6.939 1.00 0.00 C
|
| 36 |
+
ATOM 26 O GLU A 2 1.892 -6.925 -7.306 1.00 0.00 O
|
| 37 |
+
ATOM 27 CB GLU A 2 4.066 -8.908 -8.716 1.00 0.00 C
|
| 38 |
+
ATOM 28 CG GLU A 2 5.458 -9.053 -8.119 1.00 0.00 C
|
| 39 |
+
ATOM 29 CD GLU A 2 6.565 -9.017 -9.161 1.00 0.00 C
|
| 40 |
+
ATOM 30 OE1 GLU A 2 7.085 -7.917 -9.456 1.00 0.00 O
|
| 41 |
+
ATOM 31 OE2 GLU A 2 6.913 -10.097 -9.689 1.00 0.00 O
|
| 42 |
+
ATOM 32 H GLU A 2 1.241 -8.835 -8.983 1.00 0.00 H
|
| 43 |
+
ATOM 33 HA GLU A 2 3.219 -9.812 -6.965 1.00 0.00 H
|
| 44 |
+
ATOM 34 1HB GLU A 2 3.949 -9.663 -9.494 1.00 0.00 H
|
| 45 |
+
ATOM 35 2HB GLU A 2 4.002 -7.931 -9.196 1.00 0.00 H
|
| 46 |
+
ATOM 36 1HG GLU A 2 5.623 -8.244 -7.407 1.00 0.00 H
|
| 47 |
+
ATOM 37 2HG GLU A 2 5.512 -9.995 -7.575 1.00 0.00 H
|
| 48 |
+
ATOM 38 N PRO A 3 3.228 -7.662 -5.758 1.00 0.00 N
|
| 49 |
+
ATOM 39 CA PRO A 3 3.149 -6.385 -5.044 1.00 0.00 C
|
| 50 |
+
ATOM 40 C PRO A 3 3.630 -5.207 -5.888 1.00 0.00 C
|
| 51 |
+
ATOM 41 O PRO A 3 4.810 -5.137 -6.242 1.00 0.00 O
|
| 52 |
+
ATOM 42 CB PRO A 3 4.063 -6.600 -3.835 1.00 0.00 C
|
| 53 |
+
ATOM 43 CG PRO A 3 5.011 -7.674 -4.259 1.00 0.00 C
|
| 54 |
+
ATOM 44 CD PRO A 3 4.410 -8.410 -5.422 1.00 0.00 C
|
| 55 |
+
ATOM 45 HA PRO A 3 2.111 -6.213 -4.724 1.00 0.00 H
|
| 56 |
+
ATOM 46 1HB PRO A 3 4.576 -5.661 -3.580 1.00 0.00 H
|
| 57 |
+
ATOM 47 2HB PRO A 3 3.465 -6.888 -2.958 1.00 0.00 H
|
| 58 |
+
ATOM 48 1HG PRO A 3 5.981 -7.236 -4.539 1.00 0.00 H
|
| 59 |
+
ATOM 49 2HG PRO A 3 5.203 -8.363 -3.423 1.00 0.00 H
|
| 60 |
+
ATOM 50 1HD PRO A 3 5.122 -8.416 -6.260 1.00 0.00 H
|
| 61 |
+
ATOM 51 2HD PRO A 3 4.160 -9.437 -5.117 1.00 0.00 H
|
| 62 |
+
ATOM 52 N ILE A 4 2.803 -4.619 -6.616 1.00 0.00 N
|
| 63 |
+
ATOM 53 CA ILE A 4 3.269 -3.596 -7.546 1.00 0.00 C
|
| 64 |
+
ATOM 54 C ILE A 4 2.554 -2.277 -7.264 1.00 0.00 C
|
| 65 |
+
ATOM 55 O ILE A 4 1.493 -2.261 -6.635 1.00 0.00 O
|
| 66 |
+
ATOM 56 CB ILE A 4 3.047 -4.023 -9.014 1.00 0.00 C
|
| 67 |
+
ATOM 57 CG1 ILE A 4 2.658 -5.505 -9.086 1.00 0.00 C
|
| 68 |
+
ATOM 58 CG2 ILE A 4 4.298 -3.744 -9.853 1.00 0.00 C
|
| 69 |
+
ATOM 59 CD1 ILE A 4 2.155 -5.947 -10.454 1.00 0.00 C
|
| 70 |
+
ATOM 60 H ILE A 4 1.817 -4.835 -6.576 1.00 0.00 H
|
| 71 |
+
ATOM 61 HA ILE A 4 4.338 -3.450 -7.393 1.00 0.00 H
|
| 72 |
+
ATOM 62 HB ILE A 4 2.210 -3.465 -9.433 1.00 0.00 H
|
| 73 |
+
ATOM 63 1HG1 ILE A 4 3.519 -6.120 -8.825 1.00 0.00 H
|
| 74 |
+
ATOM 64 2HG1 ILE A 4 1.876 -5.712 -8.355 1.00 0.00 H
|
| 75 |
+
ATOM 65 1HG2 ILE A 4 4.121 -4.052 -10.883 1.00 0.00 H
|
| 76 |
+
ATOM 66 2HG2 ILE A 4 4.523 -2.679 -9.827 1.00 0.00 H
|
| 77 |
+
ATOM 67 3HG2 ILE A 4 5.141 -4.303 -9.447 1.00 0.00 H
|
| 78 |
+
ATOM 68 1HD1 ILE A 4 1.900 -7.007 -10.423 1.00 0.00 H
|
| 79 |
+
ATOM 69 2HD1 ILE A 4 1.270 -5.368 -10.721 1.00 0.00 H
|
| 80 |
+
ATOM 70 3HD1 ILE A 4 2.933 -5.784 -11.198 1.00 0.00 H
|
| 81 |
+
ATOM 71 N PRO A 5 3.107 -1.325 -7.887 1.00 0.00 N
|
| 82 |
+
ATOM 72 CA PRO A 5 2.504 0.005 -7.768 1.00 0.00 C
|
| 83 |
+
ATOM 73 C PRO A 5 1.006 0.002 -8.065 1.00 0.00 C
|
| 84 |
+
ATOM 74 O PRO A 5 0.533 -0.807 -8.868 1.00 0.00 O
|
| 85 |
+
ATOM 75 CB PRO A 5 3.265 0.831 -8.808 1.00 0.00 C
|
| 86 |
+
ATOM 76 CG PRO A 5 4.455 -0.002 -9.161 1.00 0.00 C
|
| 87 |
+
ATOM 77 CD PRO A 5 4.162 -1.430 -8.799 1.00 0.00 C
|
| 88 |
+
ATOM 78 HA PRO A 5 2.681 0.393 -6.754 1.00 0.00 H
|
| 89 |
+
ATOM 79 1HB PRO A 5 2.619 1.032 -9.675 1.00 0.00 H
|
| 90 |
+
ATOM 80 2HB PRO A 5 3.544 1.806 -8.383 1.00 0.00 H
|
| 91 |
+
ATOM 81 1HG PRO A 5 4.676 0.087 -10.235 1.00 0.00 H
|
| 92 |
+
ATOM 82 2HG PRO A 5 5.344 0.358 -8.623 1.00 0.00 H
|
| 93 |
+
ATOM 83 1HD PRO A 5 3.862 -1.983 -9.701 1.00 0.00 H
|
| 94 |
+
ATOM 84 2HD PRO A 5 5.055 -1.884 -8.344 1.00 0.00 H
|
| 95 |
+
ATOM 85 N PRO A 6 0.303 0.705 -7.341 1.00 0.00 N
|
| 96 |
+
ATOM 86 CA PRO A 6 -1.157 0.681 -7.458 1.00 0.00 C
|
| 97 |
+
ATOM 87 C PRO A 6 -1.633 0.675 -8.909 1.00 0.00 C
|
| 98 |
+
ATOM 88 O PRO A 6 -2.633 0.030 -9.232 1.00 0.00 O
|
| 99 |
+
ATOM 89 CB PRO A 6 -1.589 1.966 -6.747 1.00 0.00 C
|
| 100 |
+
ATOM 90 CG PRO A 6 -0.310 2.633 -6.355 1.00 0.00 C
|
| 101 |
+
ATOM 91 CD PRO A 6 0.832 1.730 -6.723 1.00 0.00 C
|
| 102 |
+
ATOM 92 HA PRO A 6 -1.547 -0.205 -6.936 1.00 0.00 H
|
| 103 |
+
ATOM 93 1HB PRO A 6 -2.197 2.584 -7.424 1.00 0.00 H
|
| 104 |
+
ATOM 94 2HB PRO A 6 -2.221 1.722 -5.880 1.00 0.00 H
|
| 105 |
+
ATOM 95 1HG PRO A 6 -0.215 3.603 -6.865 1.00 0.00 H
|
| 106 |
+
ATOM 96 2HG PRO A 6 -0.305 2.841 -5.275 1.00 0.00 H
|
| 107 |
+
ATOM 97 1HD PRO A 6 1.521 2.264 -7.394 1.00 0.00 H
|
| 108 |
+
ATOM 98 2HD PRO A 6 1.353 1.406 -5.810 1.00 0.00 H
|
| 109 |
+
ATOM 99 N GLU A 7 -0.901 1.192 -9.751 1.00 0.00 N
|
| 110 |
+
ATOM 100 CA GLU A 7 -1.348 1.259 -11.139 1.00 0.00 C
|
| 111 |
+
ATOM 101 C GLU A 7 -1.209 -0.095 -11.829 1.00 0.00 C
|
| 112 |
+
ATOM 102 O GLU A 7 -1.943 -0.395 -12.773 1.00 0.00 O
|
| 113 |
+
ATOM 103 CB GLU A 7 -0.560 2.323 -11.907 1.00 0.00 C
|
| 114 |
+
ATOM 104 CG GLU A 7 -0.930 3.751 -11.532 1.00 0.00 C
|
| 115 |
+
ATOM 105 CD GLU A 7 0.275 4.667 -11.395 1.00 0.00 C
|
| 116 |
+
ATOM 106 OE1 GLU A 7 0.276 5.764 -11.999 1.00 0.00 O
|
| 117 |
+
ATOM 107 OE2 GLU A 7 1.227 4.285 -10.679 1.00 0.00 O
|
| 118 |
+
ATOM 108 H GLU A 7 0.002 1.572 -9.506 1.00 0.00 H
|
| 119 |
+
ATOM 109 HA GLU A 7 -2.404 1.533 -11.150 1.00 0.00 H
|
| 120 |
+
ATOM 110 1HB GLU A 7 0.506 2.189 -11.724 1.00 0.00 H
|
| 121 |
+
ATOM 111 2HB GLU A 7 -0.727 2.198 -12.977 1.00 0.00 H
|
| 122 |
+
ATOM 112 1HG GLU A 7 -1.591 4.157 -12.297 1.00 0.00 H
|
| 123 |
+
ATOM 113 2HG GLU A 7 -1.476 3.738 -10.589 1.00 0.00 H
|
| 124 |
+
ATOM 114 N GLN A 8 -0.526 -0.981 -11.245 1.00 0.00 N
|
| 125 |
+
ATOM 115 CA GLN A 8 -0.142 -2.173 -11.993 1.00 0.00 C
|
| 126 |
+
ATOM 116 C GLN A 8 -0.266 -3.427 -11.132 1.00 0.00 C
|
| 127 |
+
ATOM 117 O GLN A 8 0.251 -4.487 -11.492 1.00 0.00 O
|
| 128 |
+
ATOM 118 CB GLN A 8 1.287 -2.039 -12.522 1.00 0.00 C
|
| 129 |
+
ATOM 119 CG GLN A 8 1.463 -0.921 -13.541 1.00 0.00 C
|
| 130 |
+
ATOM 120 CD GLN A 8 2.879 -0.833 -14.078 1.00 0.00 C
|
| 131 |
+
ATOM 121 OE1 GLN A 8 3.848 -1.090 -13.355 1.00 0.00 O
|
| 132 |
+
ATOM 122 NE2 GLN A 8 3.011 -0.469 -15.349 1.00 0.00 N
|
| 133 |
+
ATOM 123 H GLN A 8 -0.238 -0.891 -10.281 1.00 0.00 H
|
| 134 |
+
ATOM 124 HA GLN A 8 -0.818 -2.282 -12.841 1.00 0.00 H
|
| 135 |
+
ATOM 125 1HB GLN A 8 1.967 -1.852 -11.691 1.00 0.00 H
|
| 136 |
+
ATOM 126 2HB GLN A 8 1.591 -2.976 -12.989 1.00 0.00 H
|
| 137 |
+
ATOM 127 1HG GLN A 8 0.793 -1.101 -14.382 1.00 0.00 H
|
| 138 |
+
ATOM 128 2HG GLN A 8 1.221 0.030 -13.067 1.00 0.00 H
|
| 139 |
+
ATOM 129 1HE2 GLN A 8 3.922 -0.394 -15.757 1.00 0.00 H
|
| 140 |
+
ATOM 130 2HE2 GLN A 8 2.200 -0.269 -15.899 1.00 0.00 H
|
| 141 |
+
ATOM 131 N ARG A 9 -1.202 -3.554 -10.398 1.00 0.00 N
|
| 142 |
+
ATOM 132 CA ARG A 9 -1.433 -4.685 -9.505 1.00 0.00 C
|
| 143 |
+
ATOM 133 C ARG A 9 -1.694 -5.962 -10.296 1.00 0.00 C
|
| 144 |
+
ATOM 134 O ARG A 9 -2.606 -6.010 -11.124 1.00 0.00 O
|
| 145 |
+
ATOM 135 CB ARG A 9 -2.608 -4.399 -8.568 1.00 0.00 C
|
| 146 |
+
ATOM 136 CG ARG A 9 -2.742 -5.394 -7.426 1.00 0.00 C
|
| 147 |
+
ATOM 137 CD ARG A 9 -3.859 -5.006 -6.467 1.00 0.00 C
|
| 148 |
+
ATOM 138 NE ARG A 9 -3.399 -4.054 -5.460 1.00 0.00 N
|
| 149 |
+
ATOM 139 CZ ARG A 9 -4.197 -3.335 -4.676 1.00 0.00 C
|
| 150 |
+
ATOM 140 NH1 ARG A 9 -5.517 -3.447 -4.767 1.00 0.00 N
|
| 151 |
+
ATOM 141 NH2 ARG A 9 -3.672 -2.499 -3.793 1.00 0.00 N
|
| 152 |
+
ATOM 142 H ARG A 9 -1.873 -2.799 -10.420 1.00 0.00 H
|
| 153 |
+
ATOM 143 HA ARG A 9 -0.537 -4.839 -8.903 1.00 0.00 H
|
| 154 |
+
ATOM 144 1HB ARG A 9 -2.497 -3.404 -8.139 1.00 0.00 H
|
| 155 |
+
ATOM 145 2HB ARG A 9 -3.538 -4.409 -9.137 1.00 0.00 H
|
| 156 |
+
ATOM 146 1HG ARG A 9 -2.965 -6.382 -7.829 1.00 0.00 H
|
| 157 |
+
ATOM 147 2HG ARG A 9 -1.807 -5.433 -6.865 1.00 0.00 H
|
| 158 |
+
ATOM 148 1HD ARG A 9 -4.675 -4.547 -7.025 1.00 0.00 H
|
| 159 |
+
ATOM 149 2HD ARG A 9 -4.225 -5.896 -5.956 1.00 0.00 H
|
| 160 |
+
ATOM 150 HE ARG A 9 -2.401 -3.932 -5.350 1.00 0.00 H
|
| 161 |
+
ATOM 151 1HH1 ARG A 9 -5.925 -4.084 -5.437 1.00 0.00 H
|
| 162 |
+
ATOM 152 2HH1 ARG A 9 -6.113 -2.896 -4.166 1.00 0.00 H
|
| 163 |
+
ATOM 153 1HH2 ARG A 9 -2.668 -2.409 -3.717 1.00 0.00 H
|
| 164 |
+
ATOM 154 2HH2 ARG A 9 -4.274 -1.952 -3.196 1.00 0.00 H
|
| 165 |
+
ATOM 155 N GLU A 10 -0.824 -6.653 -10.739 1.00 0.00 N
|
| 166 |
+
ATOM 156 CA GLU A 10 -0.957 -8.064 -11.092 1.00 0.00 C
|
| 167 |
+
ATOM 157 C GLU A 10 -0.127 -8.946 -10.164 1.00 0.00 C
|
| 168 |
+
ATOM 158 O GLU A 10 1.079 -8.749 -10.019 1.00 0.00 O
|
| 169 |
+
ATOM 159 CB GLU A 10 -0.542 -8.295 -12.547 1.00 0.00 C
|
| 170 |
+
ATOM 160 CG GLU A 10 -1.436 -7.596 -13.561 1.00 0.00 C
|
| 171 |
+
ATOM 161 CD GLU A 10 -0.985 -7.796 -14.999 1.00 0.00 C
|
| 172 |
+
ATOM 162 OE1 GLU A 10 -1.769 -8.337 -15.811 1.00 0.00 O
|
| 173 |
+
ATOM 163 OE2 GLU A 10 0.163 -7.410 -15.315 1.00 0.00 O
|
| 174 |
+
ATOM 164 H GLU A 10 0.067 -6.195 -10.869 1.00 0.00 H
|
| 175 |
+
ATOM 165 HA GLU A 10 -2.003 -8.352 -10.978 1.00 0.00 H
|
| 176 |
+
ATOM 166 1HB GLU A 10 0.479 -7.942 -12.695 1.00 0.00 H
|
| 177 |
+
ATOM 167 2HB GLU A 10 -0.554 -9.363 -12.764 1.00 0.00 H
|
| 178 |
+
ATOM 168 1HG GLU A 10 -2.452 -7.978 -13.458 1.00 0.00 H
|
| 179 |
+
ATOM 169 2HG GLU A 10 -1.454 -6.530 -13.340 1.00 0.00 H
|
| 180 |
+
TER
|
| 181 |
+
score 378.859
|
| 182 |
+
silent_score 378.859
|
| 183 |
+
time 0
|
| 184 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_104_20_0001.pdb
ADDED
|
@@ -0,0 +1,164 @@
|
|
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|
|
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|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N GLY A 1 C GLN A 10 1.27
|
| 11 |
+
ATOM 1 N GLY A 1 6.412 -19.171 -0.997 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLY A 1 7.839 -19.315 -0.757 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLY A 1 8.416 -18.199 0.094 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLY A 1 7.686 -17.336 0.581 1.00 0.00 O
|
| 15 |
+
ATOM 5 H GLY A 1 5.767 -19.775 -0.507 1.00 0.00 H
|
| 16 |
+
ATOM 6 1HA GLY A 1 8.030 -20.267 -0.261 1.00 0.00 H
|
| 17 |
+
ATOM 7 2HA GLY A 1 8.368 -19.337 -1.709 1.00 0.00 H
|
| 18 |
+
ATOM 8 N THR A 2 9.710 -18.045 0.388 1.00 0.00 N
|
| 19 |
+
ATOM 9 CA THR A 2 10.370 -17.135 1.317 1.00 0.00 C
|
| 20 |
+
ATOM 10 C THR A 2 9.524 -15.886 1.545 1.00 0.00 C
|
| 21 |
+
ATOM 11 O THR A 2 8.578 -15.626 0.799 1.00 0.00 O
|
| 22 |
+
ATOM 12 CB THR A 2 11.764 -16.727 0.805 1.00 0.00 C
|
| 23 |
+
ATOM 13 OG1 THR A 2 11.619 -15.959 -0.397 1.00 0.00 O
|
| 24 |
+
ATOM 14 CG2 THR A 2 12.622 -17.953 0.510 1.00 0.00 C
|
| 25 |
+
ATOM 15 H THR A 2 10.270 -18.690 -0.151 1.00 0.00 H
|
| 26 |
+
ATOM 16 HA THR A 2 10.493 -17.645 2.273 1.00 0.00 H
|
| 27 |
+
ATOM 17 HB THR A 2 12.265 -16.120 1.559 1.00 0.00 H
|
| 28 |
+
ATOM 18 HG1 THR A 2 10.687 -15.873 -0.611 1.00 0.00 H
|
| 29 |
+
ATOM 19 1HG2 THR A 2 13.600 -17.634 0.151 1.00 0.00 H
|
| 30 |
+
ATOM 20 2HG2 THR A 2 12.743 -18.540 1.420 1.00 0.00 H
|
| 31 |
+
ATOM 21 3HG2 THR A 2 12.137 -18.562 -0.252 1.00 0.00 H
|
| 32 |
+
ATOM 22 N PRO A 3 10.057 -15.200 2.584 1.00 0.00 N
|
| 33 |
+
ATOM 23 CA PRO A 3 9.241 -14.053 2.990 1.00 0.00 C
|
| 34 |
+
ATOM 24 C PRO A 3 8.967 -13.087 1.839 1.00 0.00 C
|
| 35 |
+
ATOM 25 O PRO A 3 7.842 -12.605 1.687 1.00 0.00 O
|
| 36 |
+
ATOM 26 CB PRO A 3 10.088 -13.384 4.075 1.00 0.00 C
|
| 37 |
+
ATOM 27 CG PRO A 3 10.869 -14.499 4.692 1.00 0.00 C
|
| 38 |
+
ATOM 28 CD PRO A 3 11.243 -15.473 3.612 1.00 0.00 C
|
| 39 |
+
ATOM 29 HA PRO A 3 8.289 -14.415 3.405 1.00 0.00 H
|
| 40 |
+
ATOM 30 1HB PRO A 3 10.734 -12.615 3.627 1.00 0.00 H
|
| 41 |
+
ATOM 31 2HB PRO A 3 9.436 -12.874 4.800 1.00 0.00 H
|
| 42 |
+
ATOM 32 1HG PRO A 3 11.769 -14.104 5.186 1.00 0.00 H
|
| 43 |
+
ATOM 33 2HG PRO A 3 10.272 -14.996 5.471 1.00 0.00 H
|
| 44 |
+
ATOM 34 1HD PRO A 3 12.234 -15.214 3.211 1.00 0.00 H
|
| 45 |
+
ATOM 35 2HD PRO A 3 11.246 -16.493 4.023 1.00 0.00 H
|
| 46 |
+
ATOM 36 N GLU A 4 9.953 -12.761 1.108 1.00 0.00 N
|
| 47 |
+
ATOM 37 CA GLU A 4 9.767 -11.932 -0.080 1.00 0.00 C
|
| 48 |
+
ATOM 38 C GLU A 4 8.734 -12.542 -1.022 1.00 0.00 C
|
| 49 |
+
ATOM 39 O GLU A 4 7.881 -11.832 -1.560 1.00 0.00 O
|
| 50 |
+
ATOM 40 CB GLU A 4 11.097 -11.738 -0.813 1.00 0.00 C
|
| 51 |
+
ATOM 41 CG GLU A 4 11.310 -10.324 -1.335 1.00 0.00 C
|
| 52 |
+
ATOM 42 CD GLU A 4 12.259 -9.504 -0.476 1.00 0.00 C
|
| 53 |
+
ATOM 43 OE1 GLU A 4 12.379 -8.279 -0.705 1.00 0.00 O
|
| 54 |
+
ATOM 44 OE2 GLU A 4 12.889 -10.091 0.432 1.00 0.00 O
|
| 55 |
+
ATOM 45 H GLU A 4 10.882 -13.077 1.347 1.00 0.00 H
|
| 56 |
+
ATOM 46 HA GLU A 4 9.397 -10.955 0.234 1.00 0.00 H
|
| 57 |
+
ATOM 47 1HB GLU A 4 11.921 -11.981 -0.142 1.00 0.00 H
|
| 58 |
+
ATOM 48 2HB GLU A 4 11.150 -12.424 -1.658 1.00 0.00 H
|
| 59 |
+
ATOM 49 1HG GLU A 4 11.713 -10.378 -2.346 1.00 0.00 H
|
| 60 |
+
ATOM 50 2HG GLU A 4 10.347 -9.817 -1.384 1.00 0.00 H
|
| 61 |
+
ATOM 51 N GLU A 5 8.757 -13.776 -1.029 1.00 0.00 N
|
| 62 |
+
ATOM 52 CA GLU A 5 7.907 -14.530 -1.946 1.00 0.00 C
|
| 63 |
+
ATOM 53 C GLU A 5 6.481 -14.639 -1.413 1.00 0.00 C
|
| 64 |
+
ATOM 54 O GLU A 5 5.523 -14.658 -2.188 1.00 0.00 O
|
| 65 |
+
ATOM 55 CB GLU A 5 8.485 -15.926 -2.191 1.00 0.00 C
|
| 66 |
+
ATOM 56 CG GLU A 5 9.727 -15.931 -3.071 1.00 0.00 C
|
| 67 |
+
ATOM 57 CD GLU A 5 10.430 -17.278 -3.109 1.00 0.00 C
|
| 68 |
+
ATOM 58 OE1 GLU A 5 11.336 -17.467 -3.952 1.00 0.00 O
|
| 69 |
+
ATOM 59 OE2 GLU A 5 10.072 -18.153 -2.289 1.00 0.00 O
|
| 70 |
+
ATOM 60 H GLU A 5 9.366 -14.277 -0.398 1.00 0.00 H
|
| 71 |
+
ATOM 61 HA GLU A 5 7.867 -13.998 -2.897 1.00 0.00 H
|
| 72 |
+
ATOM 62 1HB GLU A 5 8.742 -16.386 -1.237 1.00 0.00 H
|
| 73 |
+
ATOM 63 2HB GLU A 5 7.730 -16.554 -2.664 1.00 0.00 H
|
| 74 |
+
ATOM 64 1HG GLU A 5 9.441 -15.658 -4.087 1.00 0.00 H
|
| 75 |
+
ATOM 65 2HG GLU A 5 10.422 -15.177 -2.704 1.00 0.00 H
|
| 76 |
+
ATOM 66 N LEU A 6 6.417 -14.537 -0.369 1.00 0.00 N
|
| 77 |
+
ATOM 67 CA LEU A 6 5.122 -14.575 0.301 1.00 0.00 C
|
| 78 |
+
ATOM 68 C LEU A 6 4.297 -13.338 -0.041 1.00 0.00 C
|
| 79 |
+
ATOM 69 O LEU A 6 3.068 -13.406 -0.108 1.00 0.00 O
|
| 80 |
+
ATOM 70 CB LEU A 6 5.305 -14.678 1.817 1.00 0.00 C
|
| 81 |
+
ATOM 71 CG LEU A 6 5.830 -16.013 2.348 1.00 0.00 C
|
| 82 |
+
ATOM 72 CD1 LEU A 6 6.111 -15.915 3.843 1.00 0.00 C
|
| 83 |
+
ATOM 73 CD2 LEU A 6 4.836 -17.132 2.057 1.00 0.00 C
|
| 84 |
+
ATOM 74 H LEU A 6 7.253 -14.411 0.183 1.00 0.00 H
|
| 85 |
+
ATOM 75 HA LEU A 6 4.580 -15.454 -0.044 1.00 0.00 H
|
| 86 |
+
ATOM 76 1HB LEU A 6 6.002 -13.905 2.136 1.00 0.00 H
|
| 87 |
+
ATOM 77 2HB LEU A 6 4.344 -14.492 2.297 1.00 0.00 H
|
| 88 |
+
ATOM 78 HG LEU A 6 6.779 -16.249 1.866 1.00 0.00 H
|
| 89 |
+
ATOM 79 1HD1 LEU A 6 6.484 -16.873 4.207 1.00 0.00 H
|
| 90 |
+
ATOM 80 2HD1 LEU A 6 6.859 -15.143 4.023 1.00 0.00 H
|
| 91 |
+
ATOM 81 3HD1 LEU A 6 5.192 -15.660 4.370 1.00 0.00 H
|
| 92 |
+
ATOM 82 1HD2 LEU A 6 5.227 -18.075 2.441 1.00 0.00 H
|
| 93 |
+
ATOM 83 2HD2 LEU A 6 3.885 -16.909 2.541 1.00 0.00 H
|
| 94 |
+
ATOM 84 3HD2 LEU A 6 4.685 -17.214 0.981 1.00 0.00 H
|
| 95 |
+
ATOM 85 N MET A 7 4.905 -12.545 -0.353 1.00 0.00 N
|
| 96 |
+
ATOM 86 CA MET A 7 4.209 -11.314 -0.719 1.00 0.00 C
|
| 97 |
+
ATOM 87 C MET A 7 3.601 -11.428 -2.113 1.00 0.00 C
|
| 98 |
+
ATOM 88 O MET A 7 2.584 -10.795 -2.404 1.00 0.00 O
|
| 99 |
+
ATOM 89 CB MET A 7 5.162 -10.119 -0.660 1.00 0.00 C
|
| 100 |
+
ATOM 90 CG MET A 7 5.759 -9.879 0.717 1.00 0.00 C
|
| 101 |
+
ATOM 91 SD MET A 7 5.803 -8.100 1.163 1.00 0.00 S
|
| 102 |
+
ATOM 92 CE MET A 7 6.503 -8.206 2.834 1.00 0.00 C
|
| 103 |
+
ATOM 93 H MET A 7 5.913 -12.577 -0.415 1.00 0.00 H
|
| 104 |
+
ATOM 94 HA MET A 7 3.401 -11.149 -0.007 1.00 0.00 H
|
| 105 |
+
ATOM 95 1HB MET A 7 5.979 -10.271 -1.363 1.00 0.00 H
|
| 106 |
+
ATOM 96 2HB MET A 7 4.632 -9.215 -0.964 1.00 0.00 H
|
| 107 |
+
ATOM 97 1HG MET A 7 5.171 -10.409 1.466 1.00 0.00 H
|
| 108 |
+
ATOM 98 2HG MET A 7 6.777 -10.268 0.745 1.00 0.00 H
|
| 109 |
+
ATOM 99 1HE MET A 7 6.597 -7.204 3.253 1.00 0.00 H
|
| 110 |
+
ATOM 100 2HE MET A 7 5.846 -8.805 3.467 1.00 0.00 H
|
| 111 |
+
ATOM 101 3HE MET A 7 7.487 -8.674 2.787 1.00 0.00 H
|
| 112 |
+
ATOM 102 N ARG A 8 4.074 -12.301 -2.747 1.00 0.00 N
|
| 113 |
+
ATOM 103 CA ARG A 8 3.607 -12.544 -4.108 1.00 0.00 C
|
| 114 |
+
ATOM 104 C ARG A 8 2.788 -13.829 -4.184 1.00 0.00 C
|
| 115 |
+
ATOM 105 O ARG A 8 2.203 -14.137 -5.224 1.00 0.00 O
|
| 116 |
+
ATOM 106 CB ARG A 8 4.788 -12.617 -5.077 1.00 0.00 C
|
| 117 |
+
ATOM 107 CG ARG A 8 5.595 -11.331 -5.164 1.00 0.00 C
|
| 118 |
+
ATOM 108 CD ARG A 8 6.674 -11.413 -6.234 1.00 0.00 C
|
| 119 |
+
ATOM 109 NE ARG A 8 7.979 -11.010 -5.715 1.00 0.00 N
|
| 120 |
+
ATOM 110 CZ ARG A 8 8.966 -10.509 -6.453 1.00 0.00 C
|
| 121 |
+
ATOM 111 NH1 ARG A 8 8.815 -10.339 -7.762 1.00 0.00 N
|
| 122 |
+
ATOM 112 NH2 ARG A 8 10.112 -10.175 -5.878 1.00 0.00 N
|
| 123 |
+
ATOM 113 H ARG A 8 4.801 -12.888 -2.364 1.00 0.00 H
|
| 124 |
+
ATOM 114 HA ARG A 8 2.964 -11.716 -4.406 1.00 0.00 H
|
| 125 |
+
ATOM 115 1HB ARG A 8 5.460 -13.418 -4.772 1.00 0.00 H
|
| 126 |
+
ATOM 116 2HB ARG A 8 4.425 -12.857 -6.076 1.00 0.00 H
|
| 127 |
+
ATOM 117 1HG ARG A 8 4.932 -10.501 -5.410 1.00 0.00 H
|
| 128 |
+
ATOM 118 2HG ARG A 8 6.078 -11.139 -4.205 1.00 0.00 H
|
| 129 |
+
ATOM 119 1HD ARG A 8 6.750 -12.438 -6.596 1.00 0.00 H
|
| 130 |
+
ATOM 120 2HD ARG A 8 6.416 -10.754 -7.062 1.00 0.00 H
|
| 131 |
+
ATOM 121 HE ARG A 8 8.145 -11.119 -4.723 1.00 0.00 H
|
| 132 |
+
ATOM 122 1HH1 ARG A 8 7.944 -10.591 -8.207 1.00 0.00 H
|
| 133 |
+
ATOM 123 2HH1 ARG A 8 9.571 -9.958 -8.312 1.00 0.00 H
|
| 134 |
+
ATOM 124 1HH2 ARG A 8 10.234 -10.301 -4.882 1.00 0.00 H
|
| 135 |
+
ATOM 125 2HH2 ARG A 8 10.863 -9.795 -6.434 1.00 0.00 H
|
| 136 |
+
ATOM 126 N GLY A 9 2.960 -14.509 -3.159 1.00 0.00 N
|
| 137 |
+
ATOM 127 CA GLY A 9 2.013 -15.606 -3.035 1.00 0.00 C
|
| 138 |
+
ATOM 128 C GLY A 9 2.663 -16.972 -3.162 1.00 0.00 C
|
| 139 |
+
ATOM 129 O GLY A 9 2.002 -17.948 -3.522 1.00 0.00 O
|
| 140 |
+
ATOM 130 H GLY A 9 3.659 -14.379 -2.441 1.00 0.00 H
|
| 141 |
+
ATOM 131 1HA GLY A 9 1.511 -15.546 -2.069 1.00 0.00 H
|
| 142 |
+
ATOM 132 2HA GLY A 9 1.245 -15.512 -3.802 1.00 0.00 H
|
| 143 |
+
ATOM 133 N GLN A 10 3.932 -17.119 -2.666 1.00 0.00 N
|
| 144 |
+
ATOM 134 CA GLN A 10 4.497 -18.438 -2.401 1.00 0.00 C
|
| 145 |
+
ATOM 135 C GLN A 10 5.893 -18.326 -1.793 1.00 0.00 C
|
| 146 |
+
ATOM 136 O GLN A 10 6.620 -17.368 -2.055 1.00 0.00 O
|
| 147 |
+
ATOM 137 CB GLN A 10 4.548 -19.269 -3.684 1.00 0.00 C
|
| 148 |
+
ATOM 138 CG GLN A 10 3.181 -19.530 -4.302 1.00 0.00 C
|
| 149 |
+
ATOM 139 CD GLN A 10 3.249 -20.439 -5.514 1.00 0.00 C
|
| 150 |
+
ATOM 140 OE1 GLN A 10 3.827 -21.529 -5.458 1.00 0.00 O
|
| 151 |
+
ATOM 141 NE2 GLN A 10 2.659 -19.998 -6.620 1.00 0.00 N
|
| 152 |
+
ATOM 142 H GLN A 10 4.490 -16.298 -2.479 1.00 0.00 H
|
| 153 |
+
ATOM 143 HA GLN A 10 3.858 -18.949 -1.681 1.00 0.00 H
|
| 154 |
+
ATOM 144 1HB GLN A 10 5.164 -18.758 -4.424 1.00 0.00 H
|
| 155 |
+
ATOM 145 2HB GLN A 10 5.016 -20.231 -3.476 1.00 0.00 H
|
| 156 |
+
ATOM 146 1HG GLN A 10 2.542 -20.005 -3.558 1.00 0.00 H
|
| 157 |
+
ATOM 147 2HG GLN A 10 2.748 -18.580 -4.615 1.00 0.00 H
|
| 158 |
+
ATOM 148 1HE2 GLN A 10 2.672 -20.556 -7.451 1.00 0.00 H
|
| 159 |
+
ATOM 149 2HE2 GLN A 10 2.202 -19.109 -6.623 1.00 0.00 H
|
| 160 |
+
TER
|
| 161 |
+
score 210.73
|
| 162 |
+
silent_score 210.73
|
| 163 |
+
time 0
|
| 164 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_104_63_0001.pdb
ADDED
|
@@ -0,0 +1,160 @@
|
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|
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|
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|
|
|
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|
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|
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|
|
|
|
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|
|
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|
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|
|
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|
|
|
|
|
|
|
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N GLY A 1 C SER A 10 1.29
|
| 11 |
+
ATOM 1 N GLY A 1 2.958 -2.882 -7.899 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLY A 1 1.658 -3.111 -8.509 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLY A 1 0.896 -4.260 -7.877 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLY A 1 -0.139 -4.687 -8.388 1.00 0.00 O
|
| 15 |
+
ATOM 5 H GLY A 1 3.004 -2.453 -6.986 1.00 0.00 H
|
| 16 |
+
ATOM 6 1HA GLY A 1 1.054 -2.207 -8.430 1.00 0.00 H
|
| 17 |
+
ATOM 7 2HA GLY A 1 1.786 -3.320 -9.570 1.00 0.00 H
|
| 18 |
+
ATOM 8 N ARG A 2 1.403 -4.718 -6.821 1.00 0.00 N
|
| 19 |
+
ATOM 9 CA ARG A 2 0.731 -5.816 -6.133 1.00 0.00 C
|
| 20 |
+
ATOM 10 C ARG A 2 -0.339 -5.292 -5.181 1.00 0.00 C
|
| 21 |
+
ATOM 11 O ARG A 2 -0.164 -4.241 -4.560 1.00 0.00 O
|
| 22 |
+
ATOM 12 CB ARG A 2 1.743 -6.669 -5.366 1.00 0.00 C
|
| 23 |
+
ATOM 13 CG ARG A 2 2.658 -7.492 -6.260 1.00 0.00 C
|
| 24 |
+
ATOM 14 CD ARG A 2 3.609 -8.359 -5.447 1.00 0.00 C
|
| 25 |
+
ATOM 15 NE ARG A 2 4.567 -7.552 -4.697 1.00 0.00 N
|
| 26 |
+
ATOM 16 CZ ARG A 2 5.023 -7.850 -3.484 1.00 0.00 C
|
| 27 |
+
ATOM 17 NH1 ARG A 2 4.616 -8.948 -2.857 1.00 0.00 N
|
| 28 |
+
ATOM 18 NH2 ARG A 2 5.893 -7.045 -2.892 1.00 0.00 N
|
| 29 |
+
ATOM 19 H ARG A 2 2.261 -4.348 -6.437 1.00 0.00 H
|
| 30 |
+
ATOM 20 HA ARG A 2 0.241 -6.443 -6.878 1.00 0.00 H
|
| 31 |
+
ATOM 21 1HB ARG A 2 2.365 -6.025 -4.745 1.00 0.00 H
|
| 32 |
+
ATOM 22 2HB ARG A 2 1.214 -7.352 -4.702 1.00 0.00 H
|
| 33 |
+
ATOM 23 1HG ARG A 2 2.057 -8.144 -6.894 1.00 0.00 H
|
| 34 |
+
ATOM 24 2HG ARG A 2 3.252 -6.825 -6.885 1.00 0.00 H
|
| 35 |
+
ATOM 25 1HD ARG A 2 3.039 -8.960 -4.739 1.00 0.00 H
|
| 36 |
+
ATOM 26 2HD ARG A 2 4.164 -9.016 -6.116 1.00 0.00 H
|
| 37 |
+
ATOM 27 HE ARG A 2 4.909 -6.705 -5.131 1.00 0.00 H
|
| 38 |
+
ATOM 28 1HH1 ARG A 2 3.953 -9.567 -3.302 1.00 0.00 H
|
| 39 |
+
ATOM 29 2HH1 ARG A 2 4.969 -9.164 -1.936 1.00 0.00 H
|
| 40 |
+
ATOM 30 1HH2 ARG A 2 6.208 -6.207 -3.362 1.00 0.00 H
|
| 41 |
+
ATOM 31 2HH2 ARG A 2 6.241 -7.268 -1.971 1.00 0.00 H
|
| 42 |
+
ATOM 32 N PRO A 3 -1.425 -6.051 -5.174 1.00 0.00 N
|
| 43 |
+
ATOM 33 CA PRO A 3 -2.482 -5.532 -4.303 1.00 0.00 C
|
| 44 |
+
ATOM 34 C PRO A 3 -2.260 -5.880 -2.833 1.00 0.00 C
|
| 45 |
+
ATOM 35 O PRO A 3 -2.278 -7.057 -2.464 1.00 0.00 O
|
| 46 |
+
ATOM 36 CB PRO A 3 -3.746 -6.210 -4.839 1.00 0.00 C
|
| 47 |
+
ATOM 37 CG PRO A 3 -3.267 -7.496 -5.431 1.00 0.00 C
|
| 48 |
+
ATOM 38 CD PRO A 3 -1.875 -7.292 -5.955 1.00 0.00 C
|
| 49 |
+
ATOM 39 HA PRO A 3 -2.544 -4.440 -4.421 1.00 0.00 H
|
| 50 |
+
ATOM 40 1HB PRO A 3 -4.466 -6.364 -4.022 1.00 0.00 H
|
| 51 |
+
ATOM 41 2HB PRO A 3 -4.236 -5.561 -5.580 1.00 0.00 H
|
| 52 |
+
ATOM 42 1HG PRO A 3 -3.281 -8.292 -4.672 1.00 0.00 H
|
| 53 |
+
ATOM 43 2HG PRO A 3 -3.941 -7.816 -6.239 1.00 0.00 H
|
| 54 |
+
ATOM 44 1HD PRO A 3 -1.262 -8.176 -5.723 1.00 0.00 H
|
| 55 |
+
ATOM 45 2HD PRO A 3 -1.913 -7.120 -7.041 1.00 0.00 H
|
| 56 |
+
ATOM 46 N VAL A 4 -1.786 -5.216 -2.003 1.00 0.00 N
|
| 57 |
+
ATOM 47 CA VAL A 4 -1.822 -5.355 -0.551 1.00 0.00 C
|
| 58 |
+
ATOM 48 C VAL A 4 -2.536 -4.155 0.066 1.00 0.00 C
|
| 59 |
+
ATOM 49 O VAL A 4 -2.419 -3.032 -0.431 1.00 0.00 O
|
| 60 |
+
ATOM 50 CB VAL A 4 -0.401 -5.492 0.042 1.00 0.00 C
|
| 61 |
+
ATOM 51 CG1 VAL A 4 -0.465 -5.716 1.552 1.00 0.00 C
|
| 62 |
+
ATOM 52 CG2 VAL A 4 0.353 -6.633 -0.639 1.00 0.00 C
|
| 63 |
+
ATOM 53 H VAL A 4 -1.285 -4.439 -2.411 1.00 0.00 H
|
| 64 |
+
ATOM 54 HA VAL A 4 -2.381 -6.258 -0.304 1.00 0.00 H
|
| 65 |
+
ATOM 55 HB VAL A 4 0.140 -4.559 -0.116 1.00 0.00 H
|
| 66 |
+
ATOM 56 1HG1 VAL A 4 0.546 -5.809 1.949 1.00 0.00 H
|
| 67 |
+
ATOM 57 2HG1 VAL A 4 -0.963 -4.870 2.025 1.00 0.00 H
|
| 68 |
+
ATOM 58 3HG1 VAL A 4 -1.022 -6.629 1.761 1.00 0.00 H
|
| 69 |
+
ATOM 59 1HG2 VAL A 4 1.352 -6.716 -0.211 1.00 0.00 H
|
| 70 |
+
ATOM 60 2HG2 VAL A 4 -0.186 -7.568 -0.486 1.00 0.00 H
|
| 71 |
+
ATOM 61 3HG2 VAL A 4 0.432 -6.430 -1.707 1.00 0.00 H
|
| 72 |
+
ATOM 62 N TRP A 5 -3.389 -4.347 1.065 1.00 0.00 N
|
| 73 |
+
ATOM 63 CA TRP A 5 -4.342 -3.360 1.560 1.00 0.00 C
|
| 74 |
+
ATOM 64 C TRP A 5 -4.176 -2.030 0.833 1.00 0.00 C
|
| 75 |
+
ATOM 65 O TRP A 5 -4.819 -1.039 1.185 1.00 0.00 O
|
| 76 |
+
ATOM 66 CB TRP A 5 -4.172 -3.156 3.068 1.00 0.00 C
|
| 77 |
+
ATOM 67 CG TRP A 5 -4.421 -4.390 3.882 1.00 0.00 C
|
| 78 |
+
ATOM 68 CD1 TRP A 5 -5.592 -5.089 3.981 1.00 0.00 C
|
| 79 |
+
ATOM 69 CD2 TRP A 5 -3.477 -5.069 4.716 1.00 0.00 C
|
| 80 |
+
ATOM 70 NE1 TRP A 5 -5.433 -6.163 4.826 1.00 0.00 N
|
| 81 |
+
ATOM 71 CE2 TRP A 5 -4.145 -6.173 5.291 1.00 0.00 C
|
| 82 |
+
ATOM 72 CE3 TRP A 5 -2.130 -4.850 5.034 1.00 0.00 C
|
| 83 |
+
ATOM 73 CZ2 TRP A 5 -3.510 -7.057 6.166 1.00 0.00 C
|
| 84 |
+
ATOM 74 CZ3 TRP A 5 -1.500 -5.731 5.905 1.00 0.00 C
|
| 85 |
+
ATOM 75 CH2 TRP A 5 -2.192 -6.821 6.459 1.00 0.00 C
|
| 86 |
+
ATOM 76 H TRP A 5 -3.354 -5.258 1.499 1.00 0.00 H
|
| 87 |
+
ATOM 77 HA TRP A 5 -5.350 -3.728 1.371 1.00 0.00 H
|
| 88 |
+
ATOM 78 1HB TRP A 5 -3.159 -2.812 3.277 1.00 0.00 H
|
| 89 |
+
ATOM 79 2HB TRP A 5 -4.858 -2.381 3.410 1.00 0.00 H
|
| 90 |
+
ATOM 80 HD1 TRP A 5 -6.516 -4.832 3.466 1.00 0.00 H
|
| 91 |
+
ATOM 81 HE1 TRP A 5 -6.149 -6.834 5.065 1.00 0.00 H
|
| 92 |
+
ATOM 82 HE3 TRP A 5 -1.587 -4.008 4.605 1.00 0.00 H
|
| 93 |
+
ATOM 83 HZ2 TRP A 5 -4.029 -7.909 6.607 1.00 0.00 H
|
| 94 |
+
ATOM 84 HZ3 TRP A 5 -0.452 -5.554 6.149 1.00 0.00 H
|
| 95 |
+
ATOM 85 HH2 TRP A 5 -1.666 -7.493 7.138 1.00 0.00 H
|
| 96 |
+
ATOM 86 N GLY A 6 -3.857 -2.205 -0.377 1.00 0.00 N
|
| 97 |
+
ATOM 87 CA GLY A 6 -3.627 -1.196 -1.397 1.00 0.00 C
|
| 98 |
+
ATOM 88 C GLY A 6 -2.538 -1.579 -2.381 1.00 0.00 C
|
| 99 |
+
ATOM 89 O GLY A 6 -2.363 -2.759 -2.694 1.00 0.00 O
|
| 100 |
+
ATOM 90 H GLY A 6 -3.761 -3.181 -0.620 1.00 0.00 H
|
| 101 |
+
ATOM 91 1HA GLY A 6 -4.550 -1.020 -1.949 1.00 0.00 H
|
| 102 |
+
ATOM 92 2HA GLY A 6 -3.353 -0.255 -0.922 1.00 0.00 H
|
| 103 |
+
ATOM 93 N PHE A 7 -1.817 -0.710 -3.032 1.00 0.00 N
|
| 104 |
+
ATOM 94 CA PHE A 7 -0.876 -1.140 -4.059 1.00 0.00 C
|
| 105 |
+
ATOM 95 C PHE A 7 0.538 -0.678 -3.726 1.00 0.00 C
|
| 106 |
+
ATOM 96 O PHE A 7 0.733 0.432 -3.227 1.00 0.00 O
|
| 107 |
+
ATOM 97 CB PHE A 7 -1.294 -0.602 -5.432 1.00 0.00 C
|
| 108 |
+
ATOM 98 CG PHE A 7 -2.557 -1.221 -5.967 1.00 0.00 C
|
| 109 |
+
ATOM 99 CD1 PHE A 7 -2.507 -2.176 -6.974 1.00 0.00 C
|
| 110 |
+
ATOM 100 CD2 PHE A 7 -3.795 -0.846 -5.462 1.00 0.00 C
|
| 111 |
+
ATOM 101 CE1 PHE A 7 -3.675 -2.750 -7.471 1.00 0.00 C
|
| 112 |
+
ATOM 102 CE2 PHE A 7 -4.966 -1.415 -5.953 1.00 0.00 C
|
| 113 |
+
ATOM 103 CZ PHE A 7 -4.904 -2.366 -6.959 1.00 0.00 C
|
| 114 |
+
ATOM 104 H PHE A 7 -1.906 0.275 -2.828 1.00 0.00 H
|
| 115 |
+
ATOM 105 HA PHE A 7 -0.879 -2.230 -4.097 1.00 0.00 H
|
| 116 |
+
ATOM 106 1HB PHE A 7 -1.443 0.475 -5.371 1.00 0.00 H
|
| 117 |
+
ATOM 107 2HB PHE A 7 -0.496 -0.782 -6.151 1.00 0.00 H
|
| 118 |
+
ATOM 108 HD1 PHE A 7 -1.539 -2.476 -7.376 1.00 0.00 H
|
| 119 |
+
ATOM 109 HD2 PHE A 7 -3.843 -0.097 -4.671 1.00 0.00 H
|
| 120 |
+
ATOM 110 HE1 PHE A 7 -3.620 -3.499 -8.260 1.00 0.00 H
|
| 121 |
+
ATOM 111 HE2 PHE A 7 -5.932 -1.113 -5.548 1.00 0.00 H
|
| 122 |
+
ATOM 112 HZ PHE A 7 -5.820 -2.810 -7.347 1.00 0.00 H
|
| 123 |
+
ATOM 113 N ASP A 8 1.122 -1.662 -3.852 1.00 0.00 N
|
| 124 |
+
ATOM 114 CA ASP A 8 2.438 -1.058 -3.668 1.00 0.00 C
|
| 125 |
+
ATOM 115 C ASP A 8 3.095 -0.752 -5.012 1.00 0.00 C
|
| 126 |
+
ATOM 116 O ASP A 8 2.443 -0.815 -6.056 1.00 0.00 O
|
| 127 |
+
ATOM 117 CB ASP A 8 3.339 -1.977 -2.840 1.00 0.00 C
|
| 128 |
+
ATOM 118 CG ASP A 8 3.685 -3.271 -3.555 1.00 0.00 C
|
| 129 |
+
ATOM 119 OD1 ASP A 8 3.463 -3.368 -4.782 1.00 0.00 O
|
| 130 |
+
ATOM 120 OD2 ASP A 8 4.180 -4.204 -2.886 1.00 0.00 O
|
| 131 |
+
ATOM 121 H ASP A 8 1.056 -2.656 -4.021 1.00 0.00 H
|
| 132 |
+
ATOM 122 HA ASP A 8 2.315 -0.116 -3.132 1.00 0.00 H
|
| 133 |
+
ATOM 123 1HB ASP A 8 4.265 -1.456 -2.597 1.00 0.00 H
|
| 134 |
+
ATOM 124 2HB ASP A 8 2.844 -2.221 -1.900 1.00 0.00 H
|
| 135 |
+
ATOM 125 N ALA A 9 4.163 -0.465 -5.141 1.00 0.00 N
|
| 136 |
+
ATOM 126 CA ALA A 9 4.871 0.176 -6.246 1.00 0.00 C
|
| 137 |
+
ATOM 127 C ALA A 9 5.110 -0.807 -7.388 1.00 0.00 C
|
| 138 |
+
ATOM 128 O ALA A 9 5.237 -0.404 -8.547 1.00 0.00 O
|
| 139 |
+
ATOM 129 CB ALA A 9 6.197 0.757 -5.762 1.00 0.00 C
|
| 140 |
+
ATOM 130 H ALA A 9 4.677 -0.722 -4.310 1.00 0.00 H
|
| 141 |
+
ATOM 131 HA ALA A 9 4.247 0.987 -6.623 1.00 0.00 H
|
| 142 |
+
ATOM 132 1HB ALA A 9 6.713 1.231 -6.597 1.00 0.00 H
|
| 143 |
+
ATOM 133 2HB ALA A 9 6.008 1.497 -4.985 1.00 0.00 H
|
| 144 |
+
ATOM 134 3HB ALA A 9 6.818 -0.041 -5.359 1.00 0.00 H
|
| 145 |
+
ATOM 135 N SER A 10 5.093 -1.938 -6.909 1.00 0.00 N
|
| 146 |
+
ATOM 136 CA SER A 10 5.258 -2.990 -7.908 1.00 0.00 C
|
| 147 |
+
ATOM 137 C SER A 10 3.947 -3.273 -8.633 1.00 0.00 C
|
| 148 |
+
ATOM 138 O SER A 10 3.943 -3.798 -9.746 1.00 0.00 O
|
| 149 |
+
ATOM 139 CB SER A 10 5.777 -4.272 -7.256 1.00 0.00 C
|
| 150 |
+
ATOM 140 OG SER A 10 4.780 -4.860 -6.438 1.00 0.00 O
|
| 151 |
+
ATOM 141 H SER A 10 4.981 -2.194 -5.938 1.00 0.00 H
|
| 152 |
+
ATOM 142 HA SER A 10 5.988 -2.655 -8.646 1.00 0.00 H
|
| 153 |
+
ATOM 143 1HB SER A 10 6.081 -4.976 -8.030 1.00 0.00 H
|
| 154 |
+
ATOM 144 2HB SER A 10 6.658 -4.044 -6.657 1.00 0.00 H
|
| 155 |
+
ATOM 145 HG SER A 10 4.012 -4.287 -6.504 1.00 0.00 H
|
| 156 |
+
TER
|
| 157 |
+
score 135.488
|
| 158 |
+
silent_score 135.488
|
| 159 |
+
time 0
|
| 160 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_104_75_0001.pdb
ADDED
|
@@ -0,0 +1,158 @@
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|
|
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|
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|
|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N PHE A 1 C MET A 10 1.14
|
| 11 |
+
ATOM 1 N PHE A 1 -0.791 -19.571 -0.137 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA PHE A 1 -1.663 -20.716 0.098 1.00 0.00 C
|
| 13 |
+
ATOM 3 C PHE A 1 -1.724 -21.612 -1.134 1.00 0.00 C
|
| 14 |
+
ATOM 4 O PHE A 1 -2.090 -22.784 -1.044 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB PHE A 1 -3.072 -20.252 0.479 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG PHE A 1 -3.182 -19.746 1.893 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD1 PHE A 1 -3.333 -20.632 2.953 1.00 0.00 C
|
| 18 |
+
ATOM 8 CD2 PHE A 1 -3.135 -18.384 2.161 1.00 0.00 C
|
| 19 |
+
ATOM 9 CE1 PHE A 1 -3.436 -20.166 4.262 1.00 0.00 C
|
| 20 |
+
ATOM 10 CE2 PHE A 1 -3.237 -17.912 3.466 1.00 0.00 C
|
| 21 |
+
ATOM 11 CZ PHE A 1 -3.388 -18.805 4.515 1.00 0.00 C
|
| 22 |
+
ATOM 12 H PHE A 1 -1.202 -18.681 -0.379 1.00 0.00 H
|
| 23 |
+
ATOM 13 HA PHE A 1 -1.254 -21.299 0.924 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HB PHE A 1 -3.387 -19.455 -0.193 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HB PHE A 1 -3.772 -21.078 0.357 1.00 0.00 H
|
| 26 |
+
ATOM 16 HD1 PHE A 1 -3.370 -21.703 2.751 1.00 0.00 H
|
| 27 |
+
ATOM 17 HD2 PHE A 1 -3.017 -17.682 1.335 1.00 0.00 H
|
| 28 |
+
ATOM 18 HE1 PHE A 1 -3.554 -20.872 5.084 1.00 0.00 H
|
| 29 |
+
ATOM 19 HE2 PHE A 1 -3.199 -16.841 3.664 1.00 0.00 H
|
| 30 |
+
ATOM 20 HZ PHE A 1 -3.470 -18.436 5.537 1.00 0.00 H
|
| 31 |
+
ATOM 21 N ASN A 2 -1.381 -21.074 -2.214 1.00 0.00 N
|
| 32 |
+
ATOM 22 CA ASN A 2 -1.369 -21.859 -3.444 1.00 0.00 C
|
| 33 |
+
ATOM 23 C ASN A 2 0.027 -21.921 -4.056 1.00 0.00 C
|
| 34 |
+
ATOM 24 O ASN A 2 0.209 -22.471 -5.144 1.00 0.00 O
|
| 35 |
+
ATOM 25 CB ASN A 2 -2.367 -21.290 -4.454 1.00 0.00 C
|
| 36 |
+
ATOM 26 CG ASN A 2 -3.802 -21.378 -3.972 1.00 0.00 C
|
| 37 |
+
ATOM 27 OD1 ASN A 2 -4.287 -22.458 -3.626 1.00 0.00 O
|
| 38 |
+
ATOM 28 ND2 ASN A 2 -4.490 -20.243 -3.946 1.00 0.00 N
|
| 39 |
+
ATOM 29 H ASN A 2 -1.111 -20.101 -2.249 1.00 0.00 H
|
| 40 |
+
ATOM 30 HA ASN A 2 -1.661 -22.883 -3.204 1.00 0.00 H
|
| 41 |
+
ATOM 31 1HB ASN A 2 -2.127 -20.245 -4.653 1.00 0.00 H
|
| 42 |
+
ATOM 32 2HB ASN A 2 -2.280 -21.831 -5.396 1.00 0.00 H
|
| 43 |
+
ATOM 33 1HD2 ASN A 2 -5.441 -20.242 -3.637 1.00 0.00 H
|
| 44 |
+
ATOM 34 2HD2 ASN A 2 -4.057 -19.390 -4.235 1.00 0.00 H
|
| 45 |
+
ATOM 35 N GLY A 3 0.974 -21.386 -3.256 1.00 0.00 N
|
| 46 |
+
ATOM 36 CA GLY A 3 2.385 -21.526 -3.581 1.00 0.00 C
|
| 47 |
+
ATOM 37 C GLY A 3 2.916 -20.390 -4.435 1.00 0.00 C
|
| 48 |
+
ATOM 38 O GLY A 3 3.988 -20.505 -5.032 1.00 0.00 O
|
| 49 |
+
ATOM 39 H GLY A 3 0.709 -20.882 -2.422 1.00 0.00 H
|
| 50 |
+
ATOM 40 1HA GLY A 3 2.968 -21.573 -2.661 1.00 0.00 H
|
| 51 |
+
ATOM 41 2HA GLY A 3 2.545 -22.465 -4.110 1.00 0.00 H
|
| 52 |
+
ATOM 42 N GLY A 4 2.568 -19.126 -4.058 1.00 0.00 N
|
| 53 |
+
ATOM 43 CA GLY A 4 3.026 -17.961 -4.799 1.00 0.00 C
|
| 54 |
+
ATOM 44 C GLY A 4 3.527 -16.844 -3.903 1.00 0.00 C
|
| 55 |
+
ATOM 45 O GLY A 4 3.597 -17.004 -2.683 1.00 0.00 O
|
| 56 |
+
ATOM 46 H GLY A 4 1.980 -18.994 -3.248 1.00 0.00 H
|
| 57 |
+
ATOM 47 1HA GLY A 4 3.829 -18.253 -5.476 1.00 0.00 H
|
| 58 |
+
ATOM 48 2HA GLY A 4 2.212 -17.578 -5.413 1.00 0.00 H
|
| 59 |
+
ATOM 49 N PRO A 5 4.065 -15.784 -4.428 1.00 0.00 N
|
| 60 |
+
ATOM 50 CA PRO A 5 4.862 -14.892 -3.582 1.00 0.00 C
|
| 61 |
+
ATOM 51 C PRO A 5 4.001 -13.971 -2.720 1.00 0.00 C
|
| 62 |
+
ATOM 52 O PRO A 5 4.496 -13.378 -1.758 1.00 0.00 O
|
| 63 |
+
ATOM 53 CB PRO A 5 5.681 -14.085 -4.593 1.00 0.00 C
|
| 64 |
+
ATOM 54 CG PRO A 5 5.026 -14.347 -5.910 1.00 0.00 C
|
| 65 |
+
ATOM 55 CD PRO A 5 4.136 -15.549 -5.770 1.00 0.00 C
|
| 66 |
+
ATOM 56 HA PRO A 5 5.519 -15.495 -2.939 1.00 0.00 H
|
| 67 |
+
ATOM 57 1HB PRO A 5 5.670 -13.019 -4.321 1.00 0.00 H
|
| 68 |
+
ATOM 58 2HB PRO A 5 6.731 -14.411 -4.572 1.00 0.00 H
|
| 69 |
+
ATOM 59 1HG PRO A 5 4.443 -13.469 -6.226 1.00 0.00 H
|
| 70 |
+
ATOM 60 2HG PRO A 5 5.787 -14.518 -6.685 1.00 0.00 H
|
| 71 |
+
ATOM 61 1HD PRO A 5 3.141 -15.319 -6.179 1.00 0.00 H
|
| 72 |
+
ATOM 62 2HD PRO A 5 4.585 -16.402 -6.300 1.00 0.00 H
|
| 73 |
+
ATOM 63 N SER A 6 2.901 -13.832 -3.232 1.00 0.00 N
|
| 74 |
+
ATOM 64 CA SER A 6 2.018 -12.987 -2.435 1.00 0.00 C
|
| 75 |
+
ATOM 65 C SER A 6 1.403 -13.767 -1.277 1.00 0.00 C
|
| 76 |
+
ATOM 66 O SER A 6 1.473 -14.997 -1.244 1.00 0.00 O
|
| 77 |
+
ATOM 67 CB SER A 6 0.910 -12.395 -3.307 1.00 0.00 C
|
| 78 |
+
ATOM 68 OG SER A 6 0.048 -13.414 -3.785 1.00 0.00 O
|
| 79 |
+
ATOM 69 H SER A 6 2.560 -14.219 -4.100 1.00 0.00 H
|
| 80 |
+
ATOM 70 HA SER A 6 2.606 -12.169 -2.017 1.00 0.00 H
|
| 81 |
+
ATOM 71 1HB SER A 6 0.338 -11.671 -2.727 1.00 0.00 H
|
| 82 |
+
ATOM 72 2HB SER A 6 1.354 -11.864 -4.148 1.00 0.00 H
|
| 83 |
+
ATOM 73 HG SER A 6 0.389 -14.238 -3.429 1.00 0.00 H
|
| 84 |
+
ATOM 74 N TRP A 7 0.898 -13.015 -0.309 1.00 0.00 N
|
| 85 |
+
ATOM 75 CA TRP A 7 0.217 -13.690 0.791 1.00 0.00 C
|
| 86 |
+
ATOM 76 C TRP A 7 -0.873 -14.619 0.267 1.00 0.00 C
|
| 87 |
+
ATOM 77 O TRP A 7 -1.023 -15.744 0.750 1.00 0.00 O
|
| 88 |
+
ATOM 78 CB TRP A 7 -0.386 -12.668 1.758 1.00 0.00 C
|
| 89 |
+
ATOM 79 CG TRP A 7 -1.700 -12.103 1.306 1.00 0.00 C
|
| 90 |
+
ATOM 80 CD1 TRP A 7 -1.907 -11.206 0.295 1.00 0.00 C
|
| 91 |
+
ATOM 81 CD2 TRP A 7 -2.989 -12.394 1.855 1.00 0.00 C
|
| 92 |
+
ATOM 82 NE1 TRP A 7 -3.248 -10.923 0.181 1.00 0.00 N
|
| 93 |
+
ATOM 83 CE2 TRP A 7 -3.933 -11.639 1.126 1.00 0.00 C
|
| 94 |
+
ATOM 84 CE3 TRP A 7 -3.437 -13.223 2.892 1.00 0.00 C
|
| 95 |
+
ATOM 85 CZ2 TRP A 7 -5.302 -11.687 1.402 1.00 0.00 C
|
| 96 |
+
ATOM 86 CZ3 TRP A 7 -4.799 -13.270 3.166 1.00 0.00 C
|
| 97 |
+
ATOM 87 CH2 TRP A 7 -5.714 -12.505 2.422 1.00 0.00 C
|
| 98 |
+
ATOM 88 H TRP A 7 0.965 -12.007 -0.302 1.00 0.00 H
|
| 99 |
+
ATOM 89 HA TRP A 7 0.947 -14.292 1.332 1.00 0.00 H
|
| 100 |
+
ATOM 90 1HB TRP A 7 -0.535 -13.133 2.733 1.00 0.00 H
|
| 101 |
+
ATOM 91 2HB TRP A 7 0.310 -11.840 1.893 1.00 0.00 H
|
| 102 |
+
ATOM 92 HD1 TRP A 7 -1.124 -10.778 -0.328 1.00 0.00 H
|
| 103 |
+
ATOM 93 HE1 TRP A 7 -3.661 -10.290 -0.489 1.00 0.00 H
|
| 104 |
+
ATOM 94 HE3 TRP A 7 -2.732 -13.820 3.470 1.00 0.00 H
|
| 105 |
+
ATOM 95 HZ2 TRP A 7 -6.028 -11.103 0.836 1.00 0.00 H
|
| 106 |
+
ATOM 96 HZ3 TRP A 7 -5.141 -13.916 3.975 1.00 0.00 H
|
| 107 |
+
ATOM 97 HH2 TRP A 7 -6.775 -12.565 2.665 1.00 0.00 H
|
| 108 |
+
ATOM 98 N GLN A 8 -1.754 -13.959 -0.394 1.00 0.00 N
|
| 109 |
+
ATOM 99 CA GLN A 8 -2.828 -14.792 -0.923 1.00 0.00 C
|
| 110 |
+
ATOM 100 C GLN A 8 -2.271 -15.940 -1.761 1.00 0.00 C
|
| 111 |
+
ATOM 101 O GLN A 8 -2.840 -17.033 -1.782 1.00 0.00 O
|
| 112 |
+
ATOM 102 CB GLN A 8 -3.797 -13.954 -1.759 1.00 0.00 C
|
| 113 |
+
ATOM 103 CG GLN A 8 -5.205 -13.886 -1.184 1.00 0.00 C
|
| 114 |
+
ATOM 104 CD GLN A 8 -5.314 -12.933 -0.009 1.00 0.00 C
|
| 115 |
+
ATOM 105 OE1 GLN A 8 -4.978 -11.750 -0.119 1.00 0.00 O
|
| 116 |
+
ATOM 106 NE2 GLN A 8 -5.784 -13.442 1.125 1.00 0.00 N
|
| 117 |
+
ATOM 107 H GLN A 8 -1.769 -12.965 -0.572 1.00 0.00 H
|
| 118 |
+
ATOM 108 HA GLN A 8 -3.376 -15.224 -0.085 1.00 0.00 H
|
| 119 |
+
ATOM 109 1HB GLN A 8 -3.416 -12.937 -1.846 1.00 0.00 H
|
| 120 |
+
ATOM 110 2HB GLN A 8 -3.860 -14.367 -2.765 1.00 0.00 H
|
| 121 |
+
ATOM 111 1HG GLN A 8 -5.888 -13.544 -1.962 1.00 0.00 H
|
| 122 |
+
ATOM 112 2HG GLN A 8 -5.495 -14.880 -0.842 1.00 0.00 H
|
| 123 |
+
ATOM 113 1HE2 GLN A 8 -5.878 -12.860 1.934 1.00 0.00 H
|
| 124 |
+
ATOM 114 2HE2 GLN A 8 -6.044 -14.407 1.171 1.00 0.00 H
|
| 125 |
+
ATOM 115 N ASP A 9 -1.176 -15.742 -2.357 1.00 0.00 N
|
| 126 |
+
ATOM 116 CA ASP A 9 -0.493 -16.686 -3.236 1.00 0.00 C
|
| 127 |
+
ATOM 117 C ASP A 9 0.332 -17.688 -2.431 1.00 0.00 C
|
| 128 |
+
ATOM 118 O ASP A 9 0.696 -18.750 -2.940 1.00 0.00 O
|
| 129 |
+
ATOM 119 CB ASP A 9 0.403 -15.944 -4.229 1.00 0.00 C
|
| 130 |
+
ATOM 120 CG ASP A 9 -0.373 -15.030 -5.161 1.00 0.00 C
|
| 131 |
+
ATOM 121 OD1 ASP A 9 -1.499 -15.389 -5.569 1.00 0.00 O
|
| 132 |
+
ATOM 122 OD2 ASP A 9 0.147 -13.943 -5.493 1.00 0.00 O
|
| 133 |
+
ATOM 123 H ASP A 9 -0.760 -14.837 -2.189 1.00 0.00 H
|
| 134 |
+
ATOM 124 HA ASP A 9 -1.245 -17.244 -3.795 1.00 0.00 H
|
| 135 |
+
ATOM 125 1HB ASP A 9 1.133 -15.346 -3.684 1.00 0.00 H
|
| 136 |
+
ATOM 126 2HB ASP A 9 0.956 -16.666 -4.831 1.00 0.00 H
|
| 137 |
+
ATOM 127 N MET A 10 0.499 -17.540 -1.295 1.00 0.00 N
|
| 138 |
+
ATOM 128 CA MET A 10 1.198 -18.437 -0.379 1.00 0.00 C
|
| 139 |
+
ATOM 129 C MET A 10 0.343 -19.657 -0.054 1.00 0.00 C
|
| 140 |
+
ATOM 130 O MET A 10 0.864 -20.717 0.292 1.00 0.00 O
|
| 141 |
+
ATOM 131 CB MET A 10 1.573 -17.703 0.910 1.00 0.00 C
|
| 142 |
+
ATOM 132 CG MET A 10 2.573 -16.576 0.706 1.00 0.00 C
|
| 143 |
+
ATOM 133 SD MET A 10 3.314 -16.000 2.282 1.00 0.00 S
|
| 144 |
+
ATOM 134 CE MET A 10 4.845 -15.249 1.660 1.00 0.00 C
|
| 145 |
+
ATOM 135 H MET A 10 0.102 -16.683 -0.937 1.00 0.00 H
|
| 146 |
+
ATOM 136 HA MET A 10 2.112 -18.781 -0.862 1.00 0.00 H
|
| 147 |
+
ATOM 137 1HB MET A 10 0.676 -17.283 1.364 1.00 0.00 H
|
| 148 |
+
ATOM 138 2HB MET A 10 1.999 -18.411 1.622 1.00 0.00 H
|
| 149 |
+
ATOM 139 1HG MET A 10 3.374 -16.915 0.050 1.00 0.00 H
|
| 150 |
+
ATOM 140 2HG MET A 10 2.077 -15.731 0.229 1.00 0.00 H
|
| 151 |
+
ATOM 141 1HE MET A 10 5.419 -14.847 2.495 1.00 0.00 H
|
| 152 |
+
ATOM 142 2HE MET A 10 5.437 -16.005 1.143 1.00 0.00 H
|
| 153 |
+
ATOM 143 3HE MET A 10 4.600 -14.443 0.967 1.00 0.00 H
|
| 154 |
+
TER
|
| 155 |
+
score 805.321
|
| 156 |
+
silent_score 805.321
|
| 157 |
+
time 0
|
| 158 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_105_110_0001.pdb
ADDED
|
@@ -0,0 +1,144 @@
|
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|
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|
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|
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|
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|
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|
|
|
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|
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|
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|
|
|
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|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N GLY A 1 C ALA A 10 1.26
|
| 11 |
+
ATOM 1 N GLY A 1 1.919 -2.153 -0.963 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLY A 1 2.943 -1.868 0.029 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLY A 1 2.696 -2.557 1.357 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLY A 1 3.437 -2.356 2.319 1.00 0.00 O
|
| 15 |
+
ATOM 5 H GLY A 1 1.913 -3.054 -1.419 1.00 0.00 H
|
| 16 |
+
ATOM 6 1HA GLY A 1 3.915 -2.182 -0.351 1.00 0.00 H
|
| 17 |
+
ATOM 7 2HA GLY A 1 2.996 -0.793 0.198 1.00 0.00 H
|
| 18 |
+
ATOM 8 N TRP A 2 1.706 -3.330 1.409 1.00 0.00 N
|
| 19 |
+
ATOM 9 CA TRP A 2 1.525 -4.112 2.628 1.00 0.00 C
|
| 20 |
+
ATOM 10 C TRP A 2 2.041 -5.535 2.444 1.00 0.00 C
|
| 21 |
+
ATOM 11 O TRP A 2 2.045 -6.061 1.329 1.00 0.00 O
|
| 22 |
+
ATOM 12 CB TRP A 2 0.049 -4.139 3.035 1.00 0.00 C
|
| 23 |
+
ATOM 13 CG TRP A 2 -0.378 -2.960 3.857 1.00 0.00 C
|
| 24 |
+
ATOM 14 CD1 TRP A 2 0.048 -1.668 3.728 1.00 0.00 C
|
| 25 |
+
ATOM 15 CD2 TRP A 2 -1.313 -2.969 4.941 1.00 0.00 C
|
| 26 |
+
ATOM 16 NE1 TRP A 2 -0.567 -0.871 4.666 1.00 0.00 N
|
| 27 |
+
ATOM 17 CE2 TRP A 2 -1.406 -1.644 5.422 1.00 0.00 C
|
| 28 |
+
ATOM 18 CE3 TRP A 2 -2.082 -3.969 5.551 1.00 0.00 C
|
| 29 |
+
ATOM 19 CZ2 TRP A 2 -2.240 -1.294 6.487 1.00 0.00 C
|
| 30 |
+
ATOM 20 CZ3 TRP A 2 -2.911 -3.618 6.610 1.00 0.00 C
|
| 31 |
+
ATOM 21 CH2 TRP A 2 -2.981 -2.291 7.066 1.00 0.00 C
|
| 32 |
+
ATOM 22 H TRP A 2 1.041 -3.432 0.656 1.00 0.00 H
|
| 33 |
+
ATOM 23 HA TRP A 2 2.098 -3.643 3.428 1.00 0.00 H
|
| 34 |
+
ATOM 24 1HB TRP A 2 -0.574 -4.172 2.141 1.00 0.00 H
|
| 35 |
+
ATOM 25 2HB TRP A 2 -0.154 -5.043 3.609 1.00 0.00 H
|
| 36 |
+
ATOM 26 HD1 TRP A 2 0.769 -1.321 2.990 1.00 0.00 H
|
| 37 |
+
ATOM 27 HE1 TRP A 2 -0.423 0.122 4.780 1.00 0.00 H
|
| 38 |
+
ATOM 28 HE3 TRP A 2 -2.033 -5.000 5.201 1.00 0.00 H
|
| 39 |
+
ATOM 29 HZ2 TRP A 2 -2.311 -0.270 6.855 1.00 0.00 H
|
| 40 |
+
ATOM 30 HZ3 TRP A 2 -3.507 -4.401 7.080 1.00 0.00 H
|
| 41 |
+
ATOM 31 HH2 TRP A 2 -3.641 -2.052 7.901 1.00 0.00 H
|
| 42 |
+
ATOM 32 N PRO A 3 2.442 -6.012 3.491 1.00 0.00 N
|
| 43 |
+
ATOM 33 CA PRO A 3 3.029 -7.350 3.384 1.00 0.00 C
|
| 44 |
+
ATOM 34 C PRO A 3 2.028 -8.397 2.903 1.00 0.00 C
|
| 45 |
+
ATOM 35 O PRO A 3 0.823 -8.133 2.865 1.00 0.00 O
|
| 46 |
+
ATOM 36 CB PRO A 3 3.488 -7.649 4.813 1.00 0.00 C
|
| 47 |
+
ATOM 37 CG PRO A 3 3.426 -6.332 5.518 1.00 0.00 C
|
| 48 |
+
ATOM 38 CD PRO A 3 2.484 -5.434 4.768 1.00 0.00 C
|
| 49 |
+
ATOM 39 HA PRO A 3 3.887 -7.315 2.697 1.00 0.00 H
|
| 50 |
+
ATOM 40 1HB PRO A 3 2.830 -8.403 5.270 1.00 0.00 H
|
| 51 |
+
ATOM 41 2HB PRO A 3 4.503 -8.073 4.801 1.00 0.00 H
|
| 52 |
+
ATOM 42 1HG PRO A 3 3.084 -6.472 6.554 1.00 0.00 H
|
| 53 |
+
ATOM 43 2HG PRO A 3 4.428 -5.882 5.572 1.00 0.00 H
|
| 54 |
+
ATOM 44 1HD PRO A 3 1.497 -5.450 5.254 1.00 0.00 H
|
| 55 |
+
ATOM 45 2HD PRO A 3 2.890 -4.412 4.747 1.00 0.00 H
|
| 56 |
+
ATOM 46 N ALA A 4 2.389 -9.601 2.604 1.00 0.00 N
|
| 57 |
+
ATOM 47 CA ALA A 4 1.884 -10.671 1.748 1.00 0.00 C
|
| 58 |
+
ATOM 48 C ALA A 4 0.377 -10.842 1.914 1.00 0.00 C
|
| 59 |
+
ATOM 49 O ALA A 4 -0.213 -11.776 1.366 1.00 0.00 O
|
| 60 |
+
ATOM 50 CB ALA A 4 2.602 -11.983 2.055 1.00 0.00 C
|
| 61 |
+
ATOM 51 H ALA A 4 3.233 -9.754 3.137 1.00 0.00 H
|
| 62 |
+
ATOM 52 HA ALA A 4 2.080 -10.396 0.711 1.00 0.00 H
|
| 63 |
+
ATOM 53 1HB ALA A 4 2.214 -12.770 1.408 1.00 0.00 H
|
| 64 |
+
ATOM 54 2HB ALA A 4 3.671 -11.863 1.879 1.00 0.00 H
|
| 65 |
+
ATOM 55 3HB ALA A 4 2.435 -12.254 3.096 1.00 0.00 H
|
| 66 |
+
ATOM 56 N ASP A 5 -0.283 -9.930 2.116 1.00 0.00 N
|
| 67 |
+
ATOM 57 CA ASP A 5 -1.741 -9.997 2.098 1.00 0.00 C
|
| 68 |
+
ATOM 58 C ASP A 5 -2.279 -9.875 0.674 1.00 0.00 C
|
| 69 |
+
ATOM 59 O ASP A 5 -2.055 -8.863 0.005 1.00 0.00 O
|
| 70 |
+
ATOM 60 CB ASP A 5 -2.340 -8.902 2.983 1.00 0.00 C
|
| 71 |
+
ATOM 61 CG ASP A 5 -3.854 -8.978 3.077 1.00 0.00 C
|
| 72 |
+
ATOM 62 OD1 ASP A 5 -4.497 -9.517 2.150 1.00 0.00 O
|
| 73 |
+
ATOM 63 OD2 ASP A 5 -4.410 -8.491 4.085 1.00 0.00 O
|
| 74 |
+
ATOM 64 H ASP A 5 0.167 -9.047 2.314 1.00 0.00 H
|
| 75 |
+
ATOM 65 HA ASP A 5 -2.048 -10.967 2.490 1.00 0.00 H
|
| 76 |
+
ATOM 66 1HB ASP A 5 -1.925 -8.978 3.988 1.00 0.00 H
|
| 77 |
+
ATOM 67 2HB ASP A 5 -2.064 -7.924 2.588 1.00 0.00 H
|
| 78 |
+
ATOM 68 N PRO A 6 -3.116 -10.718 0.266 1.00 0.00 N
|
| 79 |
+
ATOM 69 CA PRO A 6 -3.587 -10.740 -1.120 1.00 0.00 C
|
| 80 |
+
ATOM 70 C PRO A 6 -4.570 -9.612 -1.427 1.00 0.00 C
|
| 81 |
+
ATOM 71 O PRO A 6 -4.765 -9.258 -2.593 1.00 0.00 O
|
| 82 |
+
ATOM 72 CB PRO A 6 -4.268 -12.106 -1.240 1.00 0.00 C
|
| 83 |
+
ATOM 73 CG PRO A 6 -4.505 -12.539 0.170 1.00 0.00 C
|
| 84 |
+
ATOM 74 CD PRO A 6 -3.506 -11.851 1.055 1.00 0.00 C
|
| 85 |
+
ATOM 75 HA PRO A 6 -2.723 -10.673 -1.797 1.00 0.00 H
|
| 86 |
+
ATOM 76 1HB PRO A 6 -5.201 -12.012 -1.815 1.00 0.00 H
|
| 87 |
+
ATOM 77 2HB PRO A 6 -3.620 -12.802 -1.792 1.00 0.00 H
|
| 88 |
+
ATOM 78 1HG PRO A 6 -5.531 -12.288 0.477 1.00 0.00 H
|
| 89 |
+
ATOM 79 2HG PRO A 6 -4.407 -13.631 0.253 1.00 0.00 H
|
| 90 |
+
ATOM 80 1HD PRO A 6 -3.994 -11.549 1.994 1.00 0.00 H
|
| 91 |
+
ATOM 81 2HD PRO A 6 -2.664 -12.530 1.256 1.00 0.00 H
|
| 92 |
+
ATOM 82 N ASN A 7 -5.143 -9.178 -0.423 1.00 0.00 N
|
| 93 |
+
ATOM 83 CA ASN A 7 -6.142 -8.125 -0.567 1.00 0.00 C
|
| 94 |
+
ATOM 84 C ASN A 7 -5.596 -6.770 -0.127 1.00 0.00 C
|
| 95 |
+
ATOM 85 O ASN A 7 -6.320 -5.773 -0.132 1.00 0.00 O
|
| 96 |
+
ATOM 86 CB ASN A 7 -7.405 -8.471 0.224 1.00 0.00 C
|
| 97 |
+
ATOM 87 CG ASN A 7 -8.187 -9.613 -0.395 1.00 0.00 C
|
| 98 |
+
ATOM 88 OD1 ASN A 7 -8.633 -9.527 -1.542 1.00 0.00 O
|
| 99 |
+
ATOM 89 ND2 ASN A 7 -8.358 -10.692 0.360 1.00 0.00 N
|
| 100 |
+
ATOM 90 H ASN A 7 -4.935 -9.536 0.498 1.00 0.00 H
|
| 101 |
+
ATOM 91 HA ASN A 7 -6.405 -8.039 -1.623 1.00 0.00 H
|
| 102 |
+
ATOM 92 1HB ASN A 7 -7.132 -8.744 1.244 1.00 0.00 H
|
| 103 |
+
ATOM 93 2HB ASN A 7 -8.050 -7.594 0.281 1.00 0.00 H
|
| 104 |
+
ATOM 94 1HD2 ASN A 7 -8.866 -11.477 0.003 1.00 0.00 H
|
| 105 |
+
ATOM 95 2HD2 ASN A 7 -7.979 -10.720 1.284 1.00 0.00 H
|
| 106 |
+
ATOM 96 N ALA A 8 -4.471 -6.672 0.044 1.00 0.00 N
|
| 107 |
+
ATOM 97 CA ALA A 8 -4.030 -5.436 0.686 1.00 0.00 C
|
| 108 |
+
ATOM 98 C ALA A 8 -3.488 -4.447 -0.342 1.00 0.00 C
|
| 109 |
+
ATOM 99 O ALA A 8 -3.024 -4.847 -1.413 1.00 0.00 O
|
| 110 |
+
ATOM 100 CB ALA A 8 -2.969 -5.734 1.743 1.00 0.00 C
|
| 111 |
+
ATOM 101 H ALA A 8 -3.783 -7.365 -0.213 1.00 0.00 H
|
| 112 |
+
ATOM 102 HA ALA A 8 -4.893 -4.980 1.171 1.00 0.00 H
|
| 113 |
+
ATOM 103 1HB ALA A 8 -2.651 -4.803 2.212 1.00 0.00 H
|
| 114 |
+
ATOM 104 2HB ALA A 8 -3.386 -6.398 2.500 1.00 0.00 H
|
| 115 |
+
ATOM 105 3HB ALA A 8 -2.112 -6.214 1.273 1.00 0.00 H
|
| 116 |
+
ATOM 106 N PRO A 9 -3.739 -3.327 -0.024 1.00 0.00 N
|
| 117 |
+
ATOM 107 CA PRO A 9 -3.203 -2.417 -1.039 1.00 0.00 C
|
| 118 |
+
ATOM 108 C PRO A 9 -1.677 -2.426 -1.092 1.00 0.00 C
|
| 119 |
+
ATOM 109 O PRO A 9 -1.029 -3.039 -0.239 1.00 0.00 O
|
| 120 |
+
ATOM 110 CB PRO A 9 -3.726 -1.048 -0.598 1.00 0.00 C
|
| 121 |
+
ATOM 111 CG PRO A 9 -4.032 -1.207 0.857 1.00 0.00 C
|
| 122 |
+
ATOM 112 CD PRO A 9 -4.270 -2.663 1.138 1.00 0.00 C
|
| 123 |
+
ATOM 113 HA PRO A 9 -3.610 -2.693 -2.023 1.00 0.00 H
|
| 124 |
+
ATOM 114 1HB PRO A 9 -2.966 -0.276 -0.787 1.00 0.00 H
|
| 125 |
+
ATOM 115 2HB PRO A 9 -4.613 -0.776 -1.188 1.00 0.00 H
|
| 126 |
+
ATOM 116 1HG PRO A 9 -3.197 -0.828 1.464 1.00 0.00 H
|
| 127 |
+
ATOM 117 2HG PRO A 9 -4.917 -0.612 1.126 1.00 0.00 H
|
| 128 |
+
ATOM 118 1HD PRO A 9 -3.727 -2.955 2.049 1.00 0.00 H
|
| 129 |
+
ATOM 119 2HD PRO A 9 -5.349 -2.843 1.254 1.00 0.00 H
|
| 130 |
+
ATOM 120 N ALA A 10 -1.264 -1.691 -2.060 1.00 0.00 N
|
| 131 |
+
ATOM 121 CA ALA A 10 0.146 -1.720 -2.439 1.00 0.00 C
|
| 132 |
+
ATOM 122 C ALA A 10 1.036 -1.306 -1.271 1.00 0.00 C
|
| 133 |
+
ATOM 123 O ALA A 10 0.871 -0.225 -0.705 1.00 0.00 O
|
| 134 |
+
ATOM 124 CB ALA A 10 0.393 -0.811 -3.640 1.00 0.00 C
|
| 135 |
+
ATOM 125 H ALA A 10 -1.898 -1.090 -2.567 1.00 0.00 H
|
| 136 |
+
ATOM 126 HA ALA A 10 0.402 -2.744 -2.713 1.00 0.00 H
|
| 137 |
+
ATOM 127 1HB ALA A 10 1.449 -0.844 -3.910 1.00 0.00 H
|
| 138 |
+
ATOM 128 2HB ALA A 10 -0.208 -1.151 -4.483 1.00 0.00 H
|
| 139 |
+
ATOM 129 3HB ALA A 10 0.115 0.211 -3.386 1.00 0.00 H
|
| 140 |
+
TER
|
| 141 |
+
score 39.168
|
| 142 |
+
silent_score 39.168
|
| 143 |
+
time 0
|
| 144 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_105_137_0001.pdb
ADDED
|
@@ -0,0 +1,162 @@
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|
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|
|
|
|
|
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|
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|
|
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|
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|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N GLY A 1 C PRO A 10 1.29
|
| 11 |
+
ATOM 1 N GLY A 1 -6.377 -6.639 -2.256 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLY A 1 -6.159 -5.272 -1.809 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLY A 1 -4.991 -4.597 -2.504 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLY A 1 -4.627 -3.469 -2.173 1.00 0.00 O
|
| 15 |
+
ATOM 5 H GLY A 1 -6.925 -6.803 -3.089 1.00 0.00 H
|
| 16 |
+
ATOM 6 1HA GLY A 1 -7.059 -4.683 -1.987 1.00 0.00 H
|
| 17 |
+
ATOM 7 2HA GLY A 1 -5.978 -5.265 -0.735 1.00 0.00 H
|
| 18 |
+
ATOM 8 N GLY A 2 -4.505 -5.311 -3.387 1.00 0.00 N
|
| 19 |
+
ATOM 9 CA GLY A 2 -3.371 -4.724 -4.084 1.00 0.00 C
|
| 20 |
+
ATOM 10 C GLY A 2 -2.672 -5.700 -5.011 1.00 0.00 C
|
| 21 |
+
ATOM 11 O GLY A 2 -3.029 -6.878 -5.066 1.00 0.00 O
|
| 22 |
+
ATOM 12 H GLY A 2 -4.821 -6.233 -3.651 1.00 0.00 H
|
| 23 |
+
ATOM 13 1HA GLY A 2 -3.707 -3.867 -4.668 1.00 0.00 H
|
| 24 |
+
ATOM 14 2HA GLY A 2 -2.649 -4.354 -3.357 1.00 0.00 H
|
| 25 |
+
ATOM 15 N ASP A 3 -1.738 -5.134 -5.834 1.00 0.00 N
|
| 26 |
+
ATOM 16 CA ASP A 3 -1.162 -5.897 -6.937 1.00 0.00 C
|
| 27 |
+
ATOM 17 C ASP A 3 0.361 -5.788 -6.943 1.00 0.00 C
|
| 28 |
+
ATOM 18 O ASP A 3 0.915 -4.729 -6.640 1.00 0.00 O
|
| 29 |
+
ATOM 19 CB ASP A 3 -1.729 -5.418 -8.275 1.00 0.00 C
|
| 30 |
+
ATOM 20 CG ASP A 3 -3.099 -5.996 -8.580 1.00 0.00 C
|
| 31 |
+
ATOM 21 OD1 ASP A 3 -3.475 -7.025 -7.978 1.00 0.00 O
|
| 32 |
+
ATOM 22 OD2 ASP A 3 -3.809 -5.419 -9.432 1.00 0.00 O
|
| 33 |
+
ATOM 23 H ASP A 3 -1.438 -4.181 -5.685 1.00 0.00 H
|
| 34 |
+
ATOM 24 HA ASP A 3 -1.423 -6.947 -6.804 1.00 0.00 H
|
| 35 |
+
ATOM 25 1HB ASP A 3 -1.804 -4.330 -8.270 1.00 0.00 H
|
| 36 |
+
ATOM 26 2HB ASP A 3 -1.047 -5.696 -9.080 1.00 0.00 H
|
| 37 |
+
ATOM 27 N SER A 4 0.848 -6.669 -6.711 1.00 0.00 N
|
| 38 |
+
ATOM 28 CA SER A 4 2.268 -6.569 -7.030 1.00 0.00 C
|
| 39 |
+
ATOM 29 C SER A 4 2.588 -7.254 -8.355 1.00 0.00 C
|
| 40 |
+
ATOM 30 O SER A 4 1.787 -8.044 -8.860 1.00 0.00 O
|
| 41 |
+
ATOM 31 CB SER A 4 3.114 -7.182 -5.913 1.00 0.00 C
|
| 42 |
+
ATOM 32 OG SER A 4 2.976 -8.592 -5.894 1.00 0.00 O
|
| 43 |
+
ATOM 33 H SER A 4 0.491 -7.529 -6.319 1.00 0.00 H
|
| 44 |
+
ATOM 34 HA SER A 4 2.528 -5.514 -7.124 1.00 0.00 H
|
| 45 |
+
ATOM 35 1HB SER A 4 4.160 -6.916 -6.061 1.00 0.00 H
|
| 46 |
+
ATOM 36 2HB SER A 4 2.805 -6.769 -4.954 1.00 0.00 H
|
| 47 |
+
ATOM 37 HG SER A 4 2.370 -8.808 -6.607 1.00 0.00 H
|
| 48 |
+
ATOM 38 N VAL A 5 3.609 -7.119 -9.015 1.00 0.00 N
|
| 49 |
+
ATOM 39 CA VAL A 5 4.027 -7.440 -10.376 1.00 0.00 C
|
| 50 |
+
ATOM 40 C VAL A 5 4.072 -8.956 -10.558 1.00 0.00 C
|
| 51 |
+
ATOM 41 O VAL A 5 3.742 -9.469 -11.630 1.00 0.00 O
|
| 52 |
+
ATOM 42 CB VAL A 5 5.404 -6.822 -10.708 1.00 0.00 C
|
| 53 |
+
ATOM 43 CG1 VAL A 5 6.532 -7.773 -10.311 1.00 0.00 C
|
| 54 |
+
ATOM 44 CG2 VAL A 5 5.489 -6.477 -12.193 1.00 0.00 C
|
| 55 |
+
ATOM 45 H VAL A 5 4.265 -6.671 -8.392 1.00 0.00 H
|
| 56 |
+
ATOM 46 HA VAL A 5 3.294 -7.027 -11.070 1.00 0.00 H
|
| 57 |
+
ATOM 47 HB VAL A 5 5.536 -5.914 -10.120 1.00 0.00 H
|
| 58 |
+
ATOM 48 1HG1 VAL A 5 7.493 -7.319 -10.553 1.00 0.00 H
|
| 59 |
+
ATOM 49 2HG1 VAL A 5 6.483 -7.968 -9.240 1.00 0.00 H
|
| 60 |
+
ATOM 50 3HG1 VAL A 5 6.427 -8.710 -10.857 1.00 0.00 H
|
| 61 |
+
ATOM 51 1HG2 VAL A 5 6.464 -6.042 -12.410 1.00 0.00 H
|
| 62 |
+
ATOM 52 2HG2 VAL A 5 5.355 -7.382 -12.785 1.00 0.00 H
|
| 63 |
+
ATOM 53 3HG2 VAL A 5 4.708 -5.760 -12.445 1.00 0.00 H
|
| 64 |
+
ATOM 54 N LEU A 6 4.189 -9.585 -9.590 1.00 0.00 N
|
| 65 |
+
ATOM 55 CA LEU A 6 4.330 -11.027 -9.762 1.00 0.00 C
|
| 66 |
+
ATOM 56 C LEU A 6 3.072 -11.754 -9.299 1.00 0.00 C
|
| 67 |
+
ATOM 57 O LEU A 6 2.716 -12.799 -9.849 1.00 0.00 O
|
| 68 |
+
ATOM 58 CB LEU A 6 5.546 -11.542 -8.987 1.00 0.00 C
|
| 69 |
+
ATOM 59 CG LEU A 6 6.908 -11.002 -9.425 1.00 0.00 C
|
| 70 |
+
ATOM 60 CD1 LEU A 6 7.973 -11.350 -8.392 1.00 0.00 C
|
| 71 |
+
ATOM 61 CD2 LEU A 6 7.285 -11.552 -10.797 1.00 0.00 C
|
| 72 |
+
ATOM 62 H LEU A 6 4.198 -9.198 -8.657 1.00 0.00 H
|
| 73 |
+
ATOM 63 HA LEU A 6 4.478 -11.236 -10.821 1.00 0.00 H
|
| 74 |
+
ATOM 64 1HB LEU A 6 5.420 -11.290 -7.935 1.00 0.00 H
|
| 75 |
+
ATOM 65 2HB LEU A 6 5.582 -12.628 -9.078 1.00 0.00 H
|
| 76 |
+
ATOM 66 HG LEU A 6 6.868 -9.914 -9.479 1.00 0.00 H
|
| 77 |
+
ATOM 67 1HD1 LEU A 6 8.937 -10.959 -8.717 1.00 0.00 H
|
| 78 |
+
ATOM 68 2HD1 LEU A 6 7.708 -10.906 -7.432 1.00 0.00 H
|
| 79 |
+
ATOM 69 3HD1 LEU A 6 8.038 -12.432 -8.287 1.00 0.00 H
|
| 80 |
+
ATOM 70 1HD2 LEU A 6 8.257 -11.156 -11.093 1.00 0.00 H
|
| 81 |
+
ATOM 71 2HD2 LEU A 6 7.335 -12.640 -10.752 1.00 0.00 H
|
| 82 |
+
ATOM 72 3HD2 LEU A 6 6.534 -11.253 -11.528 1.00 0.00 H
|
| 83 |
+
ATOM 73 N TYR A 7 2.434 -11.238 -8.460 1.00 0.00 N
|
| 84 |
+
ATOM 74 CA TYR A 7 1.174 -11.891 -8.122 1.00 0.00 C
|
| 85 |
+
ATOM 75 C TYR A 7 0.219 -10.915 -7.445 1.00 0.00 C
|
| 86 |
+
ATOM 76 O TYR A 7 0.646 -9.890 -6.908 1.00 0.00 O
|
| 87 |
+
ATOM 77 CB TYR A 7 1.421 -13.096 -7.210 1.00 0.00 C
|
| 88 |
+
ATOM 78 CG TYR A 7 2.153 -12.754 -5.935 1.00 0.00 C
|
| 89 |
+
ATOM 79 CD1 TYR A 7 3.545 -12.705 -5.899 1.00 0.00 C
|
| 90 |
+
ATOM 80 CD2 TYR A 7 1.455 -12.478 -4.764 1.00 0.00 C
|
| 91 |
+
ATOM 81 CE1 TYR A 7 4.223 -12.392 -4.726 1.00 0.00 C
|
| 92 |
+
ATOM 82 CE2 TYR A 7 2.123 -12.164 -3.585 1.00 0.00 C
|
| 93 |
+
ATOM 83 CZ TYR A 7 3.505 -12.123 -3.576 1.00 0.00 C
|
| 94 |
+
ATOM 84 OH TYR A 7 4.172 -11.812 -2.412 1.00 0.00 O
|
| 95 |
+
ATOM 85 H TYR A 7 2.697 -10.394 -7.972 1.00 0.00 H
|
| 96 |
+
ATOM 86 HA TYR A 7 0.708 -12.242 -9.043 1.00 0.00 H
|
| 97 |
+
ATOM 87 1HB TYR A 7 0.467 -13.552 -6.943 1.00 0.00 H
|
| 98 |
+
ATOM 88 2HB TYR A 7 2.003 -13.845 -7.746 1.00 0.00 H
|
| 99 |
+
ATOM 89 HD1 TYR A 7 4.121 -12.914 -6.801 1.00 0.00 H
|
| 100 |
+
ATOM 90 HD2 TYR A 7 0.365 -12.507 -4.759 1.00 0.00 H
|
| 101 |
+
ATOM 91 HE1 TYR A 7 5.312 -12.359 -4.719 1.00 0.00 H
|
| 102 |
+
ATOM 92 HE2 TYR A 7 1.557 -11.953 -2.677 1.00 0.00 H
|
| 103 |
+
ATOM 93 HH TYR A 7 3.534 -11.654 -1.712 1.00 0.00 H
|
| 104 |
+
ATOM 94 N ARG A 8 -1.112 -11.385 -7.397 1.00 0.00 N
|
| 105 |
+
ATOM 95 CA ARG A 8 -2.178 -10.533 -6.878 1.00 0.00 C
|
| 106 |
+
ATOM 96 C ARG A 8 -2.572 -10.949 -5.465 1.00 0.00 C
|
| 107 |
+
ATOM 97 O ARG A 8 -2.760 -12.136 -5.191 1.00 0.00 O
|
| 108 |
+
ATOM 98 CB ARG A 8 -3.399 -10.580 -7.799 1.00 0.00 C
|
| 109 |
+
ATOM 99 CG ARG A 8 -4.604 -9.824 -7.262 1.00 0.00 C
|
| 110 |
+
ATOM 100 CD ARG A 8 -5.662 -9.615 -8.336 1.00 0.00 C
|
| 111 |
+
ATOM 101 NE ARG A 8 -5.185 -8.735 -9.400 1.00 0.00 N
|
| 112 |
+
ATOM 102 CZ ARG A 8 -5.774 -8.589 -10.584 1.00 0.00 C
|
| 113 |
+
ATOM 103 NH1 ARG A 8 -6.879 -9.263 -10.879 1.00 0.00 N
|
| 114 |
+
ATOM 104 NH2 ARG A 8 -5.254 -7.762 -11.479 1.00 0.00 N
|
| 115 |
+
ATOM 105 H ARG A 8 -1.339 -12.314 -7.721 1.00 0.00 H
|
| 116 |
+
ATOM 106 HA ARG A 8 -1.812 -9.507 -6.837 1.00 0.00 H
|
| 117 |
+
ATOM 107 1HB ARG A 8 -3.139 -10.159 -8.769 1.00 0.00 H
|
| 118 |
+
ATOM 108 2HB ARG A 8 -3.693 -11.617 -7.961 1.00 0.00 H
|
| 119 |
+
ATOM 109 1HG ARG A 8 -5.053 -10.388 -6.444 1.00 0.00 H
|
| 120 |
+
ATOM 110 2HG ARG A 8 -4.287 -8.846 -6.898 1.00 0.00 H
|
| 121 |
+
ATOM 111 1HD ARG A 8 -5.926 -10.575 -8.778 1.00 0.00 H
|
| 122 |
+
ATOM 112 2HD ARG A 8 -6.548 -9.165 -7.891 1.00 0.00 H
|
| 123 |
+
ATOM 113 HE ARG A 8 -4.346 -8.197 -9.225 1.00 0.00 H
|
| 124 |
+
ATOM 114 1HH1 ARG A 8 -7.281 -9.895 -10.201 1.00 0.00 H
|
| 125 |
+
ATOM 115 2HH1 ARG A 8 -7.317 -9.144 -11.781 1.00 0.00 H
|
| 126 |
+
ATOM 116 1HH2 ARG A 8 -4.413 -7.245 -11.261 1.00 0.00 H
|
| 127 |
+
ATOM 117 2HH2 ARG A 8 -5.697 -7.648 -12.378 1.00 0.00 H
|
| 128 |
+
ATOM 118 N VAL A 9 -2.656 -9.946 -4.756 1.00 0.00 N
|
| 129 |
+
ATOM 119 CA VAL A 9 -3.163 -10.259 -3.424 1.00 0.00 C
|
| 130 |
+
ATOM 120 C VAL A 9 -4.401 -9.415 -3.131 1.00 0.00 C
|
| 131 |
+
ATOM 121 O VAL A 9 -4.585 -8.347 -3.718 1.00 0.00 O
|
| 132 |
+
ATOM 122 CB VAL A 9 -2.089 -10.024 -2.338 1.00 0.00 C
|
| 133 |
+
ATOM 123 CG1 VAL A 9 -0.932 -11.008 -2.501 1.00 0.00 C
|
| 134 |
+
ATOM 124 CG2 VAL A 9 -1.582 -8.584 -2.393 1.00 0.00 C
|
| 135 |
+
ATOM 125 H VAL A 9 -2.426 -8.989 -4.983 1.00 0.00 H
|
| 136 |
+
ATOM 126 HA VAL A 9 -3.445 -11.312 -3.400 1.00 0.00 H
|
| 137 |
+
ATOM 127 HB VAL A 9 -2.528 -10.213 -1.359 1.00 0.00 H
|
| 138 |
+
ATOM 128 1HG1 VAL A 9 -0.187 -10.825 -1.726 1.00 0.00 H
|
| 139 |
+
ATOM 129 2HG1 VAL A 9 -1.306 -12.028 -2.411 1.00 0.00 H
|
| 140 |
+
ATOM 130 3HG1 VAL A 9 -0.475 -10.873 -3.481 1.00 0.00 H
|
| 141 |
+
ATOM 131 1HG2 VAL A 9 -0.827 -8.435 -1.622 1.00 0.00 H
|
| 142 |
+
ATOM 132 2HG2 VAL A 9 -1.144 -8.389 -3.372 1.00 0.00 H
|
| 143 |
+
ATOM 133 3HG2 VAL A 9 -2.413 -7.899 -2.224 1.00 0.00 H
|
| 144 |
+
ATOM 134 N PRO A 10 -5.080 -9.816 -2.380 1.00 0.00 N
|
| 145 |
+
ATOM 135 CA PRO A 10 -6.242 -8.979 -2.073 1.00 0.00 C
|
| 146 |
+
ATOM 136 C PRO A 10 -5.853 -7.595 -1.558 1.00 0.00 C
|
| 147 |
+
ATOM 137 O PRO A 10 -5.117 -7.471 -0.579 1.00 0.00 O
|
| 148 |
+
ATOM 138 CB PRO A 10 -6.976 -9.777 -0.991 1.00 0.00 C
|
| 149 |
+
ATOM 139 CG PRO A 10 -6.418 -11.160 -1.093 1.00 0.00 C
|
| 150 |
+
ATOM 140 CD PRO A 10 -5.034 -11.075 -1.669 1.00 0.00 C
|
| 151 |
+
ATOM 141 HA PRO A 10 -6.864 -8.879 -2.975 1.00 0.00 H
|
| 152 |
+
ATOM 142 1HB PRO A 10 -6.801 -9.323 -0.005 1.00 0.00 H
|
| 153 |
+
ATOM 143 2HB PRO A 10 -8.061 -9.745 -1.171 1.00 0.00 H
|
| 154 |
+
ATOM 144 1HG PRO A 10 -6.395 -11.634 -0.101 1.00 0.00 H
|
| 155 |
+
ATOM 145 2HG PRO A 10 -7.063 -11.784 -1.729 1.00 0.00 H
|
| 156 |
+
ATOM 146 1HD PRO A 10 -4.297 -11.064 -0.853 1.00 0.00 H
|
| 157 |
+
ATOM 147 2HD PRO A 10 -4.861 -11.932 -2.337 1.00 0.00 H
|
| 158 |
+
TER
|
| 159 |
+
score 24.115
|
| 160 |
+
silent_score 24.115
|
| 161 |
+
time 0
|
| 162 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_105_209_0001.pdb
ADDED
|
@@ -0,0 +1,171 @@
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|
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|
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|
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|
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|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
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|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N GLY A 1 C ASP A 10 1.21
|
| 11 |
+
ATOM 1 N GLY A 1 6.474 2.261 -1.063 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLY A 1 6.729 3.087 0.107 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLY A 1 5.490 3.798 0.617 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLY A 1 5.564 4.612 1.537 1.00 0.00 O
|
| 15 |
+
ATOM 5 H GLY A 1 6.148 1.314 -0.935 1.00 0.00 H
|
| 16 |
+
ATOM 6 1HA GLY A 1 7.131 2.468 0.909 1.00 0.00 H
|
| 17 |
+
ATOM 7 2HA GLY A 1 7.486 3.833 -0.133 1.00 0.00 H
|
| 18 |
+
ATOM 8 N ARG A 2 4.330 3.443 -0.038 1.00 0.00 N
|
| 19 |
+
ATOM 9 CA ARG A 2 3.108 4.093 0.423 1.00 0.00 C
|
| 20 |
+
ATOM 10 C ARG A 2 2.012 3.069 0.698 1.00 0.00 C
|
| 21 |
+
ATOM 11 O ARG A 2 1.880 2.083 -0.030 1.00 0.00 O
|
| 22 |
+
ATOM 12 CB ARG A 2 2.622 5.116 -0.606 1.00 0.00 C
|
| 23 |
+
ATOM 13 CG ARG A 2 3.601 6.252 -0.855 1.00 0.00 C
|
| 24 |
+
ATOM 14 CD ARG A 2 3.058 7.254 -1.865 1.00 0.00 C
|
| 25 |
+
ATOM 15 NE ARG A 2 3.998 8.346 -2.100 1.00 0.00 N
|
| 26 |
+
ATOM 16 CZ ARG A 2 4.678 8.532 -3.228 1.00 0.00 C
|
| 27 |
+
ATOM 17 NH1 ARG A 2 4.535 7.697 -4.251 1.00 0.00 N
|
| 28 |
+
ATOM 18 NH2 ARG A 2 5.508 9.559 -3.334 1.00 0.00 N
|
| 29 |
+
ATOM 19 H ARG A 2 4.278 2.778 -0.797 1.00 0.00 H
|
| 30 |
+
ATOM 20 HA ARG A 2 3.324 4.614 1.356 1.00 0.00 H
|
| 31 |
+
ATOM 21 1HB ARG A 2 2.435 4.616 -1.555 1.00 0.00 H
|
| 32 |
+
ATOM 22 2HB ARG A 2 1.679 5.548 -0.272 1.00 0.00 H
|
| 33 |
+
ATOM 23 1HG ARG A 2 3.793 6.778 0.080 1.00 0.00 H
|
| 34 |
+
ATOM 24 2HG ARG A 2 4.537 5.848 -1.243 1.00 0.00 H
|
| 35 |
+
ATOM 25 1HD ARG A 2 2.873 6.751 -2.813 1.00 0.00 H
|
| 36 |
+
ATOM 26 2HD ARG A 2 2.126 7.678 -1.492 1.00 0.00 H
|
| 37 |
+
ATOM 27 HE ARG A 2 4.144 9.010 -1.351 1.00 0.00 H
|
| 38 |
+
ATOM 28 1HH1 ARG A 2 3.905 6.911 -4.177 1.00 0.00 H
|
| 39 |
+
ATOM 29 2HH1 ARG A 2 5.056 7.848 -5.102 1.00 0.00 H
|
| 40 |
+
ATOM 30 1HH2 ARG A 2 5.623 10.198 -2.559 1.00 0.00 H
|
| 41 |
+
ATOM 31 2HH2 ARG A 2 6.026 9.703 -4.188 1.00 0.00 H
|
| 42 |
+
ATOM 32 N PRO A 3 1.399 3.222 1.774 1.00 0.00 N
|
| 43 |
+
ATOM 33 CA PRO A 3 0.324 2.294 2.132 1.00 0.00 C
|
| 44 |
+
ATOM 34 C PRO A 3 -0.888 2.412 1.211 1.00 0.00 C
|
| 45 |
+
ATOM 35 O PRO A 3 -1.338 3.523 0.915 1.00 0.00 O
|
| 46 |
+
ATOM 36 CB PRO A 3 -0.035 2.706 3.562 1.00 0.00 C
|
| 47 |
+
ATOM 37 CG PRO A 3 0.325 4.154 3.645 1.00 0.00 C
|
| 48 |
+
ATOM 38 CD PRO A 3 1.506 4.403 2.751 1.00 0.00 C
|
| 49 |
+
ATOM 39 HA PRO A 3 0.711 1.265 2.107 1.00 0.00 H
|
| 50 |
+
ATOM 40 1HB PRO A 3 -1.104 2.526 3.748 1.00 0.00 H
|
| 51 |
+
ATOM 41 2HB PRO A 3 0.524 2.091 4.282 1.00 0.00 H
|
| 52 |
+
ATOM 42 1HG PRO A 3 -0.529 4.776 3.339 1.00 0.00 H
|
| 53 |
+
ATOM 43 2HG PRO A 3 0.562 4.428 4.684 1.00 0.00 H
|
| 54 |
+
ATOM 44 1HD PRO A 3 1.389 5.375 2.250 1.00 0.00 H
|
| 55 |
+
ATOM 45 2HD PRO A 3 2.429 4.383 3.348 1.00 0.00 H
|
| 56 |
+
ATOM 46 N VAL A 4 -1.280 1.455 0.485 1.00 0.00 N
|
| 57 |
+
ATOM 47 CA VAL A 4 -2.528 1.350 -0.265 1.00 0.00 C
|
| 58 |
+
ATOM 48 C VAL A 4 -3.376 0.213 0.300 1.00 0.00 C
|
| 59 |
+
ATOM 49 O VAL A 4 -2.917 -0.928 0.386 1.00 0.00 O
|
| 60 |
+
ATOM 50 CB VAL A 4 -2.268 1.124 -1.771 1.00 0.00 C
|
| 61 |
+
ATOM 51 CG1 VAL A 4 -3.586 1.016 -2.536 1.00 0.00 C
|
| 62 |
+
ATOM 52 CG2 VAL A 4 -1.408 2.252 -2.338 1.00 0.00 C
|
| 63 |
+
ATOM 53 H VAL A 4 -0.618 0.693 0.448 1.00 0.00 H
|
| 64 |
+
ATOM 54 HA VAL A 4 -3.079 2.284 -0.152 1.00 0.00 H
|
| 65 |
+
ATOM 55 HB VAL A 4 -1.748 0.175 -1.902 1.00 0.00 H
|
| 66 |
+
ATOM 56 1HG1 VAL A 4 -3.380 0.857 -3.595 1.00 0.00 H
|
| 67 |
+
ATOM 57 2HG1 VAL A 4 -4.164 0.177 -2.149 1.00 0.00 H
|
| 68 |
+
ATOM 58 3HG1 VAL A 4 -4.155 1.937 -2.412 1.00 0.00 H
|
| 69 |
+
ATOM 59 1HG2 VAL A 4 -1.233 2.078 -3.399 1.00 0.00 H
|
| 70 |
+
ATOM 60 2HG2 VAL A 4 -1.923 3.204 -2.206 1.00 0.00 H
|
| 71 |
+
ATOM 61 3HG2 VAL A 4 -0.453 2.280 -1.813 1.00 0.00 H
|
| 72 |
+
ATOM 62 N ASP A 5 -4.515 0.523 0.725 1.00 0.00 N
|
| 73 |
+
ATOM 63 CA ASP A 5 -5.531 -0.428 1.165 1.00 0.00 C
|
| 74 |
+
ATOM 64 C ASP A 5 -4.943 -1.449 2.137 1.00 0.00 C
|
| 75 |
+
ATOM 65 O ASP A 5 -5.342 -2.616 2.135 1.00 0.00 O
|
| 76 |
+
ATOM 66 CB ASP A 5 -6.154 -1.143 -0.036 1.00 0.00 C
|
| 77 |
+
ATOM 67 CG ASP A 5 -7.106 -0.260 -0.823 1.00 0.00 C
|
| 78 |
+
ATOM 68 OD1 ASP A 5 -7.523 0.800 -0.306 1.00 0.00 O
|
| 79 |
+
ATOM 69 OD2 ASP A 5 -7.446 -0.628 -1.968 1.00 0.00 O
|
| 80 |
+
ATOM 70 H ASP A 5 -4.720 1.511 0.755 1.00 0.00 H
|
| 81 |
+
ATOM 71 HA ASP A 5 -6.315 0.120 1.688 1.00 0.00 H
|
| 82 |
+
ATOM 72 1HB ASP A 5 -5.364 -1.486 -0.705 1.00 0.00 H
|
| 83 |
+
ATOM 73 2HB ASP A 5 -6.699 -2.023 0.307 1.00 0.00 H
|
| 84 |
+
ATOM 74 N GLY A 6 -4.055 -0.990 2.886 1.00 0.00 N
|
| 85 |
+
ATOM 75 CA GLY A 6 -3.492 -1.833 3.928 1.00 0.00 C
|
| 86 |
+
ATOM 76 C GLY A 6 -2.177 -2.476 3.530 1.00 0.00 C
|
| 87 |
+
ATOM 77 O GLY A 6 -1.504 -3.091 4.361 1.00 0.00 O
|
| 88 |
+
ATOM 78 H GLY A 6 -3.718 -0.043 2.784 1.00 0.00 H
|
| 89 |
+
ATOM 79 1HA GLY A 6 -3.332 -1.240 4.829 1.00 0.00 H
|
| 90 |
+
ATOM 80 2HA GLY A 6 -4.202 -2.619 4.183 1.00 0.00 H
|
| 91 |
+
ATOM 81 N ARG A 7 -1.860 -2.345 2.297 1.00 0.00 N
|
| 92 |
+
ATOM 82 CA ARG A 7 -0.579 -2.889 1.860 1.00 0.00 C
|
| 93 |
+
ATOM 83 C ARG A 7 0.330 -1.788 1.325 1.00 0.00 C
|
| 94 |
+
ATOM 84 O ARG A 7 -0.149 -0.756 0.850 1.00 0.00 O
|
| 95 |
+
ATOM 85 CB ARG A 7 -0.787 -3.963 0.790 1.00 0.00 C
|
| 96 |
+
ATOM 86 CG ARG A 7 -1.553 -5.181 1.280 1.00 0.00 C
|
| 97 |
+
ATOM 87 CD ARG A 7 -1.637 -6.262 0.212 1.00 0.00 C
|
| 98 |
+
ATOM 88 NE ARG A 7 -2.364 -7.435 0.688 1.00 0.00 N
|
| 99 |
+
ATOM 89 CZ ARG A 7 -2.923 -8.352 -0.097 1.00 0.00 C
|
| 100 |
+
ATOM 90 NH1 ARG A 7 -2.847 -8.248 -1.419 1.00 0.00 N
|
| 101 |
+
ATOM 91 NH2 ARG A 7 -3.561 -9.380 0.442 1.00 0.00 N
|
| 102 |
+
ATOM 92 H ARG A 7 -2.455 -1.885 1.623 1.00 0.00 H
|
| 103 |
+
ATOM 93 HA ARG A 7 -0.086 -3.345 2.719 1.00 0.00 H
|
| 104 |
+
ATOM 94 1HB ARG A 7 -1.331 -3.537 -0.052 1.00 0.00 H
|
| 105 |
+
ATOM 95 2HB ARG A 7 0.181 -4.298 0.418 1.00 0.00 H
|
| 106 |
+
ATOM 96 1HG ARG A 7 -1.051 -5.600 2.152 1.00 0.00 H
|
| 107 |
+
ATOM 97 2HG ARG A 7 -2.568 -4.888 1.551 1.00 0.00 H
|
| 108 |
+
ATOM 98 1HD ARG A 7 -2.155 -5.870 -0.663 1.00 0.00 H
|
| 109 |
+
ATOM 99 2HD ARG A 7 -0.632 -6.573 -0.070 1.00 0.00 H
|
| 110 |
+
ATOM 100 HE ARG A 7 -2.450 -7.561 1.688 1.00 0.00 H
|
| 111 |
+
ATOM 101 1HH1 ARG A 7 -2.361 -7.467 -1.837 1.00 0.00 H
|
| 112 |
+
ATOM 102 2HH1 ARG A 7 -3.275 -8.949 -2.006 1.00 0.00 H
|
| 113 |
+
ATOM 103 1HH2 ARG A 7 -3.622 -9.466 1.447 1.00 0.00 H
|
| 114 |
+
ATOM 104 2HH2 ARG A 7 -3.986 -10.077 -0.151 1.00 0.00 H
|
| 115 |
+
ATOM 105 N TRP A 8 1.789 -2.061 1.587 1.00 0.00 N
|
| 116 |
+
ATOM 106 CA TRP A 8 2.798 -1.081 1.199 1.00 0.00 C
|
| 117 |
+
ATOM 107 C TRP A 8 3.154 -1.220 -0.278 1.00 0.00 C
|
| 118 |
+
ATOM 108 O TRP A 8 3.439 -2.322 -0.752 1.00 0.00 O
|
| 119 |
+
ATOM 109 CB TRP A 8 4.057 -1.236 2.057 1.00 0.00 C
|
| 120 |
+
ATOM 110 CG TRP A 8 3.868 -0.844 3.492 1.00 0.00 C
|
| 121 |
+
ATOM 111 CD1 TRP A 8 3.198 -1.545 4.456 1.00 0.00 C
|
| 122 |
+
ATOM 112 CD2 TRP A 8 4.352 0.345 4.123 1.00 0.00 C
|
| 123 |
+
ATOM 113 NE1 TRP A 8 3.237 -0.862 5.650 1.00 0.00 N
|
| 124 |
+
ATOM 114 CE2 TRP A 8 3.939 0.300 5.473 1.00 0.00 C
|
| 125 |
+
ATOM 115 CE3 TRP A 8 5.097 1.446 3.678 1.00 0.00 C
|
| 126 |
+
ATOM 116 CZ2 TRP A 8 4.246 1.314 6.383 1.00 0.00 C
|
| 127 |
+
ATOM 117 CZ3 TRP A 8 5.402 2.454 4.585 1.00 0.00 C
|
| 128 |
+
ATOM 118 CH2 TRP A 8 4.975 2.379 5.921 1.00 0.00 C
|
| 129 |
+
ATOM 119 H TRP A 8 2.082 -2.920 2.031 1.00 0.00 H
|
| 130 |
+
ATOM 120 HA TRP A 8 2.390 -0.083 1.358 1.00 0.00 H
|
| 131 |
+
ATOM 121 1HB TRP A 8 4.390 -2.274 2.030 1.00 0.00 H
|
| 132 |
+
ATOM 122 2HB TRP A 8 4.858 -0.625 1.642 1.00 0.00 H
|
| 133 |
+
ATOM 123 HD1 TRP A 8 2.706 -2.503 4.300 1.00 0.00 H
|
| 134 |
+
ATOM 124 HE1 TRP A 8 2.816 -1.167 6.516 1.00 0.00 H
|
| 135 |
+
ATOM 125 HE3 TRP A 8 5.432 1.509 2.643 1.00 0.00 H
|
| 136 |
+
ATOM 126 HZ2 TRP A 8 3.927 1.274 7.425 1.00 0.00 H
|
| 137 |
+
ATOM 127 HZ3 TRP A 8 5.982 3.307 4.233 1.00 0.00 H
|
| 138 |
+
ATOM 128 HH2 TRP A 8 5.231 3.189 6.604 1.00 0.00 H
|
| 139 |
+
ATOM 129 N VAL A 9 2.940 -0.267 -1.195 1.00 0.00 N
|
| 140 |
+
ATOM 130 CA VAL A 9 3.399 -0.230 -2.580 1.00 0.00 C
|
| 141 |
+
ATOM 131 C VAL A 9 4.346 0.951 -2.779 1.00 0.00 C
|
| 142 |
+
ATOM 132 O VAL A 9 3.992 2.095 -2.485 1.00 0.00 O
|
| 143 |
+
ATOM 133 CB VAL A 9 2.216 -0.137 -3.568 1.00 0.00 C
|
| 144 |
+
ATOM 134 CG1 VAL A 9 2.718 -0.096 -5.010 1.00 0.00 C
|
| 145 |
+
ATOM 135 CG2 VAL A 9 1.258 -1.310 -3.366 1.00 0.00 C
|
| 146 |
+
ATOM 136 H VAL A 9 2.389 0.501 -0.839 1.00 0.00 H
|
| 147 |
+
ATOM 137 HA VAL A 9 3.943 -1.152 -2.789 1.00 0.00 H
|
| 148 |
+
ATOM 138 HB VAL A 9 1.682 0.797 -3.394 1.00 0.00 H
|
| 149 |
+
ATOM 139 1HG1 VAL A 9 1.868 -0.030 -5.690 1.00 0.00 H
|
| 150 |
+
ATOM 140 2HG1 VAL A 9 3.360 0.774 -5.147 1.00 0.00 H
|
| 151 |
+
ATOM 141 3HG1 VAL A 9 3.283 -1.003 -5.224 1.00 0.00 H
|
| 152 |
+
ATOM 142 1HG2 VAL A 9 0.430 -1.229 -4.070 1.00 0.00 H
|
| 153 |
+
ATOM 143 2HG2 VAL A 9 1.789 -2.247 -3.536 1.00 0.00 H
|
| 154 |
+
ATOM 144 3HG2 VAL A 9 0.871 -1.292 -2.347 1.00 0.00 H
|
| 155 |
+
ATOM 145 N ASP A 10 5.433 0.697 -3.082 1.00 0.00 N
|
| 156 |
+
ATOM 146 CA ASP A 10 6.496 1.663 -3.345 1.00 0.00 C
|
| 157 |
+
ATOM 147 C ASP A 10 6.634 2.656 -2.194 1.00 0.00 C
|
| 158 |
+
ATOM 148 O ASP A 10 6.903 3.838 -2.410 1.00 0.00 O
|
| 159 |
+
ATOM 149 CB ASP A 10 6.232 2.408 -4.655 1.00 0.00 C
|
| 160 |
+
ATOM 150 CG ASP A 10 6.350 1.517 -5.879 1.00 0.00 C
|
| 161 |
+
ATOM 151 OD1 ASP A 10 7.029 0.470 -5.808 1.00 0.00 O
|
| 162 |
+
ATOM 152 OD2 ASP A 10 5.761 1.867 -6.924 1.00 0.00 O
|
| 163 |
+
ATOM 153 H ASP A 10 5.633 -0.290 -3.164 1.00 0.00 H
|
| 164 |
+
ATOM 154 HA ASP A 10 7.439 1.123 -3.435 1.00 0.00 H
|
| 165 |
+
ATOM 155 1HB ASP A 10 5.231 2.838 -4.633 1.00 0.00 H
|
| 166 |
+
ATOM 156 2HB ASP A 10 6.940 3.231 -4.755 1.00 0.00 H
|
| 167 |
+
TER
|
| 168 |
+
score 4.438
|
| 169 |
+
silent_score 4.438
|
| 170 |
+
time 0
|
| 171 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_106_166_0001.pdb
ADDED
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@@ -0,0 +1,174 @@
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| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N ASP A 1 C TRP A 10 1.33
|
| 11 |
+
ATOM 1 N ASP A 1 2.825 -4.990 -5.976 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ASP A 1 1.865 -4.988 -7.076 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ASP A 1 1.321 -6.391 -7.332 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ASP A 1 2.057 -7.287 -7.746 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ASP A 1 2.508 -4.433 -8.349 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG ASP A 1 1.507 -4.204 -9.468 1.00 0.00 C
|
| 17 |
+
ATOM 7 OD1 ASP A 1 1.400 -5.057 -10.375 1.00 0.00 O
|
| 18 |
+
ATOM 8 OD2 ASP A 1 0.821 -3.159 -9.443 1.00 0.00 O
|
| 19 |
+
ATOM 9 H ASP A 1 3.797 -5.180 -6.172 1.00 0.00 H
|
| 20 |
+
ATOM 10 HA ASP A 1 1.026 -4.347 -6.802 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HB ASP A 1 3.002 -3.487 -8.125 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HB ASP A 1 3.273 -5.126 -8.702 1.00 0.00 H
|
| 23 |
+
ATOM 13 N TRP A 2 0.038 -6.864 -7.164 1.00 0.00 N
|
| 24 |
+
ATOM 14 CA TRP A 2 -0.618 -8.167 -7.183 1.00 0.00 C
|
| 25 |
+
ATOM 15 C TRP A 2 -0.992 -8.568 -8.606 1.00 0.00 C
|
| 26 |
+
ATOM 16 O TRP A 2 -1.046 -9.757 -8.930 1.00 0.00 O
|
| 27 |
+
ATOM 17 CB TRP A 2 -1.868 -8.153 -6.298 1.00 0.00 C
|
| 28 |
+
ATOM 18 CG TRP A 2 -1.591 -7.835 -4.860 1.00 0.00 C
|
| 29 |
+
ATOM 19 CD1 TRP A 2 -1.868 -6.666 -4.206 1.00 0.00 C
|
| 30 |
+
ATOM 20 CD2 TRP A 2 -0.978 -8.697 -3.896 1.00 0.00 C
|
| 31 |
+
ATOM 21 NE1 TRP A 2 -1.465 -6.750 -2.894 1.00 0.00 N
|
| 32 |
+
ATOM 22 CE2 TRP A 2 -0.916 -7.986 -2.678 1.00 0.00 C
|
| 33 |
+
ATOM 23 CE3 TRP A 2 -0.476 -10.005 -3.945 1.00 0.00 C
|
| 34 |
+
ATOM 24 CZ2 TRP A 2 -0.370 -8.539 -1.517 1.00 0.00 C
|
| 35 |
+
ATOM 25 CZ3 TRP A 2 0.066 -10.553 -2.789 1.00 0.00 C
|
| 36 |
+
ATOM 26 CH2 TRP A 2 0.114 -9.819 -1.592 1.00 0.00 C
|
| 37 |
+
ATOM 27 H TRP A 2 -0.515 -6.037 -6.990 1.00 0.00 H
|
| 38 |
+
ATOM 28 HA TRP A 2 0.077 -8.910 -6.791 1.00 0.00 H
|
| 39 |
+
ATOM 29 1HB TRP A 2 -2.575 -7.415 -6.678 1.00 0.00 H
|
| 40 |
+
ATOM 30 2HB TRP A 2 -2.356 -9.127 -6.342 1.00 0.00 H
|
| 41 |
+
ATOM 31 HD1 TRP A 2 -2.339 -5.795 -4.659 1.00 0.00 H
|
| 42 |
+
ATOM 32 HE1 TRP A 2 -1.558 -6.020 -2.202 1.00 0.00 H
|
| 43 |
+
ATOM 33 HE3 TRP A 2 -0.512 -10.581 -4.869 1.00 0.00 H
|
| 44 |
+
ATOM 34 HZ2 TRP A 2 -0.325 -7.987 -0.578 1.00 0.00 H
|
| 45 |
+
ATOM 35 HZ3 TRP A 2 0.455 -11.571 -2.835 1.00 0.00 H
|
| 46 |
+
ATOM 36 HH2 TRP A 2 0.547 -10.280 -0.704 1.00 0.00 H
|
| 47 |
+
ATOM 37 N GLU A 3 -0.966 -7.734 -9.290 1.00 0.00 N
|
| 48 |
+
ATOM 38 CA GLU A 3 -1.216 -8.020 -10.700 1.00 0.00 C
|
| 49 |
+
ATOM 39 C GLU A 3 0.060 -8.467 -11.407 1.00 0.00 C
|
| 50 |
+
ATOM 40 O GLU A 3 0.024 -9.352 -12.264 1.00 0.00 O
|
| 51 |
+
ATOM 41 CB GLU A 3 -1.804 -6.794 -11.402 1.00 0.00 C
|
| 52 |
+
ATOM 42 CG GLU A 3 -2.405 -7.096 -12.767 1.00 0.00 C
|
| 53 |
+
ATOM 43 CD GLU A 3 -3.048 -5.884 -13.421 1.00 0.00 C
|
| 54 |
+
ATOM 44 OE1 GLU A 3 -2.356 -5.163 -14.176 1.00 0.00 O
|
| 55 |
+
ATOM 45 OE2 GLU A 3 -4.253 -5.652 -13.177 1.00 0.00 O
|
| 56 |
+
ATOM 46 H GLU A 3 -0.780 -6.783 -9.006 1.00 0.00 H
|
| 57 |
+
ATOM 47 HA GLU A 3 -1.936 -8.836 -10.765 1.00 0.00 H
|
| 58 |
+
ATOM 48 1HB GLU A 3 -2.583 -6.356 -10.777 1.00 0.00 H
|
| 59 |
+
ATOM 49 2HB GLU A 3 -1.026 -6.041 -11.532 1.00 0.00 H
|
| 60 |
+
ATOM 50 1HG GLU A 3 -1.620 -7.471 -13.423 1.00 0.00 H
|
| 61 |
+
ATOM 51 2HG GLU A 3 -3.153 -7.880 -12.657 1.00 0.00 H
|
| 62 |
+
ATOM 52 N THR A 4 0.921 -8.295 -10.976 1.00 0.00 N
|
| 63 |
+
ATOM 53 CA THR A 4 2.211 -8.714 -11.513 1.00 0.00 C
|
| 64 |
+
ATOM 54 C THR A 4 3.204 -8.985 -10.386 1.00 0.00 C
|
| 65 |
+
ATOM 55 O THR A 4 3.377 -8.155 -9.492 1.00 0.00 O
|
| 66 |
+
ATOM 56 CB THR A 4 2.790 -7.652 -12.467 1.00 0.00 C
|
| 67 |
+
ATOM 57 OG1 THR A 4 2.945 -6.416 -11.759 1.00 0.00 O
|
| 68 |
+
ATOM 58 CG2 THR A 4 1.872 -7.428 -13.663 1.00 0.00 C
|
| 69 |
+
ATOM 59 H THR A 4 0.892 -7.792 -10.101 1.00 0.00 H
|
| 70 |
+
ATOM 60 HA THR A 4 2.068 -9.637 -12.075 1.00 0.00 H
|
| 71 |
+
ATOM 61 HB THR A 4 3.765 -7.980 -12.828 1.00 0.00 H
|
| 72 |
+
ATOM 62 HG1 THR A 4 2.653 -6.529 -10.851 1.00 0.00 H
|
| 73 |
+
ATOM 63 1HG2 THR A 4 2.307 -6.674 -14.319 1.00 0.00 H
|
| 74 |
+
ATOM 64 2HG2 THR A 4 1.755 -8.362 -14.212 1.00 0.00 H
|
| 75 |
+
ATOM 65 3HG2 THR A 4 0.898 -7.087 -13.315 1.00 0.00 H
|
| 76 |
+
ATOM 66 N PHE A 5 2.868 -9.463 -9.425 1.00 0.00 N
|
| 77 |
+
ATOM 67 CA PHE A 5 3.605 -9.625 -8.177 1.00 0.00 C
|
| 78 |
+
ATOM 68 C PHE A 5 5.028 -9.098 -8.315 1.00 0.00 C
|
| 79 |
+
ATOM 69 O PHE A 5 5.816 -9.624 -9.104 1.00 0.00 O
|
| 80 |
+
ATOM 70 CB PHE A 5 3.629 -11.096 -7.752 1.00 0.00 C
|
| 81 |
+
ATOM 71 CG PHE A 5 4.271 -11.331 -6.411 1.00 0.00 C
|
| 82 |
+
ATOM 72 CD1 PHE A 5 5.521 -11.930 -6.319 1.00 0.00 C
|
| 83 |
+
ATOM 73 CD2 PHE A 5 3.623 -10.952 -5.242 1.00 0.00 C
|
| 84 |
+
ATOM 74 CE1 PHE A 5 6.117 -12.149 -5.079 1.00 0.00 C
|
| 85 |
+
ATOM 75 CE2 PHE A 5 4.213 -11.166 -4.000 1.00 0.00 C
|
| 86 |
+
ATOM 76 CZ PHE A 5 5.459 -11.766 -3.920 1.00 0.00 C
|
| 87 |
+
ATOM 77 H PHE A 5 1.922 -9.811 -9.486 1.00 0.00 H
|
| 88 |
+
ATOM 78 HA PHE A 5 3.102 -9.047 -7.400 1.00 0.00 H
|
| 89 |
+
ATOM 79 1HB PHE A 5 2.610 -11.480 -7.713 1.00 0.00 H
|
| 90 |
+
ATOM 80 2HB PHE A 5 4.170 -11.680 -8.495 1.00 0.00 H
|
| 91 |
+
ATOM 81 HD1 PHE A 5 6.037 -12.229 -7.232 1.00 0.00 H
|
| 92 |
+
ATOM 82 HD2 PHE A 5 2.642 -10.480 -5.305 1.00 0.00 H
|
| 93 |
+
ATOM 83 HE1 PHE A 5 7.098 -12.620 -5.022 1.00 0.00 H
|
| 94 |
+
ATOM 84 HE2 PHE A 5 3.695 -10.863 -3.090 1.00 0.00 H
|
| 95 |
+
ATOM 85 HZ PHE A 5 5.920 -11.938 -2.948 1.00 0.00 H
|
| 96 |
+
ATOM 86 N ASP A 6 5.269 -8.017 -7.842 1.00 0.00 N
|
| 97 |
+
ATOM 87 CA ASP A 6 6.575 -7.391 -7.660 1.00 0.00 C
|
| 98 |
+
ATOM 88 C ASP A 6 6.837 -7.084 -6.187 1.00 0.00 C
|
| 99 |
+
ATOM 89 O ASP A 6 6.204 -6.198 -5.610 1.00 0.00 O
|
| 100 |
+
ATOM 90 CB ASP A 6 6.677 -6.109 -8.490 1.00 0.00 C
|
| 101 |
+
ATOM 91 CG ASP A 6 8.072 -5.511 -8.489 1.00 0.00 C
|
| 102 |
+
ATOM 92 OD1 ASP A 6 8.302 -4.500 -7.790 1.00 0.00 O
|
| 103 |
+
ATOM 93 OD2 ASP A 6 8.949 -6.053 -9.195 1.00 0.00 O
|
| 104 |
+
ATOM 94 H ASP A 6 4.440 -7.519 -7.550 1.00 0.00 H
|
| 105 |
+
ATOM 95 HA ASP A 6 7.343 -8.087 -7.999 1.00 0.00 H
|
| 106 |
+
ATOM 96 1HB ASP A 6 6.389 -6.319 -9.520 1.00 0.00 H
|
| 107 |
+
ATOM 97 2HB ASP A 6 5.980 -5.367 -8.100 1.00 0.00 H
|
| 108 |
+
ATOM 98 N PRO A 7 7.702 -7.717 -5.461 1.00 0.00 N
|
| 109 |
+
ATOM 99 CA PRO A 7 7.903 -7.661 -4.011 1.00 0.00 C
|
| 110 |
+
ATOM 100 C PRO A 7 8.458 -6.318 -3.544 1.00 0.00 C
|
| 111 |
+
ATOM 101 O PRO A 7 8.235 -5.918 -2.398 1.00 0.00 O
|
| 112 |
+
ATOM 102 CB PRO A 7 8.907 -8.787 -3.751 1.00 0.00 C
|
| 113 |
+
ATOM 103 CG PRO A 7 9.493 -9.094 -5.091 1.00 0.00 C
|
| 114 |
+
ATOM 104 CD PRO A 7 8.532 -8.633 -6.149 1.00 0.00 C
|
| 115 |
+
ATOM 105 HA PRO A 7 6.948 -7.864 -3.505 1.00 0.00 H
|
| 116 |
+
ATOM 106 1HB PRO A 7 9.665 -8.455 -3.026 1.00 0.00 H
|
| 117 |
+
ATOM 107 2HB PRO A 7 8.394 -9.653 -3.307 1.00 0.00 H
|
| 118 |
+
ATOM 108 1HG PRO A 7 10.464 -8.590 -5.205 1.00 0.00 H
|
| 119 |
+
ATOM 109 2HG PRO A 7 9.682 -10.174 -5.185 1.00 0.00 H
|
| 120 |
+
ATOM 110 1HD PRO A 7 9.088 -8.143 -6.962 1.00 0.00 H
|
| 121 |
+
ATOM 111 2HD PRO A 7 7.966 -9.495 -6.531 1.00 0.00 H
|
| 122 |
+
ATOM 112 N ALA A 8 8.835 -5.701 -4.552 1.00 0.00 N
|
| 123 |
+
ATOM 113 CA ALA A 8 9.417 -4.394 -4.261 1.00 0.00 C
|
| 124 |
+
ATOM 114 C ALA A 8 8.360 -3.295 -4.333 1.00 0.00 C
|
| 125 |
+
ATOM 115 O ALA A 8 8.439 -2.301 -3.608 1.00 0.00 O
|
| 126 |
+
ATOM 116 CB ALA A 8 10.560 -4.093 -5.228 1.00 0.00 C
|
| 127 |
+
ATOM 117 H ALA A 8 8.777 -6.011 -5.512 1.00 0.00 H
|
| 128 |
+
ATOM 118 HA ALA A 8 9.811 -4.418 -3.245 1.00 0.00 H
|
| 129 |
+
ATOM 119 1HB ALA A 8 10.983 -3.115 -4.998 1.00 0.00 H
|
| 130 |
+
ATOM 120 2HB ALA A 8 11.332 -4.856 -5.127 1.00 0.00 H
|
| 131 |
+
ATOM 121 3HB ALA A 8 10.182 -4.093 -6.249 1.00 0.00 H
|
| 132 |
+
ATOM 122 N THR A 9 7.471 -3.587 -4.919 1.00 0.00 N
|
| 133 |
+
ATOM 123 CA THR A 9 6.409 -2.607 -5.119 1.00 0.00 C
|
| 134 |
+
ATOM 124 C THR A 9 5.051 -3.199 -4.753 1.00 0.00 C
|
| 135 |
+
ATOM 125 O THR A 9 4.080 -2.465 -4.556 1.00 0.00 O
|
| 136 |
+
ATOM 126 CB THR A 9 6.378 -2.104 -6.574 1.00 0.00 C
|
| 137 |
+
ATOM 127 OG1 THR A 9 6.095 -3.205 -7.447 1.00 0.00 O
|
| 138 |
+
ATOM 128 CG2 THR A 9 7.715 -1.486 -6.971 1.00 0.00 C
|
| 139 |
+
ATOM 129 H THR A 9 7.371 -4.509 -5.319 1.00 0.00 H
|
| 140 |
+
ATOM 130 HA THR A 9 6.598 -1.754 -4.467 1.00 0.00 H
|
| 141 |
+
ATOM 131 HB THR A 9 5.597 -1.352 -6.682 1.00 0.00 H
|
| 142 |
+
ATOM 132 HG1 THR A 9 5.989 -4.006 -6.927 1.00 0.00 H
|
| 143 |
+
ATOM 133 1HG2 THR A 9 7.663 -1.139 -8.003 1.00 0.00 H
|
| 144 |
+
ATOM 134 2HG2 THR A 9 7.935 -0.644 -6.315 1.00 0.00 H
|
| 145 |
+
ATOM 135 3HG2 THR A 9 8.502 -2.233 -6.879 1.00 0.00 H
|
| 146 |
+
ATOM 136 N TRP A 10 4.824 -4.297 -4.152 1.00 0.00 N
|
| 147 |
+
ATOM 137 CA TRP A 10 3.621 -5.019 -3.749 1.00 0.00 C
|
| 148 |
+
ATOM 138 C TRP A 10 2.475 -4.752 -4.720 1.00 0.00 C
|
| 149 |
+
ATOM 139 O TRP A 10 1.381 -4.363 -4.312 1.00 0.00 O
|
| 150 |
+
ATOM 140 CB TRP A 10 3.207 -4.623 -2.329 1.00 0.00 C
|
| 151 |
+
ATOM 141 CG TRP A 10 2.290 -5.606 -1.666 1.00 0.00 C
|
| 152 |
+
ATOM 142 CD1 TRP A 10 0.973 -5.421 -1.349 1.00 0.00 C
|
| 153 |
+
ATOM 143 CD2 TRP A 10 2.625 -6.928 -1.233 1.00 0.00 C
|
| 154 |
+
ATOM 144 NE1 TRP A 10 0.468 -6.549 -0.745 1.00 0.00 N
|
| 155 |
+
ATOM 145 CE2 TRP A 10 1.461 -7.488 -0.662 1.00 0.00 C
|
| 156 |
+
ATOM 146 CE3 TRP A 10 3.797 -7.694 -1.273 1.00 0.00 C
|
| 157 |
+
ATOM 147 CZ2 TRP A 10 1.436 -8.782 -0.135 1.00 0.00 C
|
| 158 |
+
ATOM 148 CZ3 TRP A 10 3.770 -8.981 -0.748 1.00 0.00 C
|
| 159 |
+
ATOM 149 CH2 TRP A 10 2.596 -9.510 -0.187 1.00 0.00 C
|
| 160 |
+
ATOM 150 H TRP A 10 5.729 -4.693 -3.942 1.00 0.00 H
|
| 161 |
+
ATOM 151 HA TRP A 10 3.838 -6.087 -3.763 1.00 0.00 H
|
| 162 |
+
ATOM 152 1HB TRP A 10 4.096 -4.516 -1.707 1.00 0.00 H
|
| 163 |
+
ATOM 153 2HB TRP A 10 2.706 -3.655 -2.353 1.00 0.00 H
|
| 164 |
+
ATOM 154 HD1 TRP A 10 0.407 -4.513 -1.546 1.00 0.00 H
|
| 165 |
+
ATOM 155 HE1 TRP A 10 -0.480 -6.666 -0.416 1.00 0.00 H
|
| 166 |
+
ATOM 156 HE3 TRP A 10 4.710 -7.290 -1.709 1.00 0.00 H
|
| 167 |
+
ATOM 157 HZ2 TRP A 10 0.535 -9.212 0.303 1.00 0.00 H
|
| 168 |
+
ATOM 158 HZ3 TRP A 10 4.686 -9.571 -0.782 1.00 0.00 H
|
| 169 |
+
ATOM 159 HH2 TRP A 10 2.611 -10.523 0.216 1.00 0.00 H
|
| 170 |
+
TER
|
| 171 |
+
score 267.961
|
| 172 |
+
silent_score 267.961
|
| 173 |
+
time 0
|
| 174 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_106_189_0001.pdb
ADDED
|
@@ -0,0 +1,177 @@
|
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|
|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N GLU A 1 C PRO A 10 1.30
|
| 11 |
+
ATOM 1 N GLU A 1 -9.427 -5.745 -6.578 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLU A 1 -9.728 -7.125 -6.948 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLU A 1 -8.467 -7.868 -7.379 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLU A 1 -8.381 -9.089 -7.252 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB GLU A 1 -10.772 -7.167 -8.067 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG GLU A 1 -12.153 -6.697 -7.637 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD GLU A 1 -13.110 -6.500 -8.802 1.00 0.00 C
|
| 18 |
+
ATOM 8 OE1 GLU A 1 -13.918 -7.413 -9.085 1.00 0.00 O
|
| 19 |
+
ATOM 9 OE2 GLU A 1 -13.049 -5.424 -9.439 1.00 0.00 O
|
| 20 |
+
ATOM 10 H GLU A 1 -9.669 -5.001 -7.216 1.00 0.00 H
|
| 21 |
+
ATOM 11 HA GLU A 1 -10.134 -7.637 -6.075 1.00 0.00 H
|
| 22 |
+
ATOM 12 1HB GLU A 1 -10.442 -6.540 -8.896 1.00 0.00 H
|
| 23 |
+
ATOM 13 2HB GLU A 1 -10.862 -8.186 -8.443 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HG GLU A 1 -12.580 -7.433 -6.956 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HG GLU A 1 -12.053 -5.757 -7.096 1.00 0.00 H
|
| 26 |
+
ATOM 16 N GLU A 2 -7.638 -7.191 -7.818 1.00 0.00 N
|
| 27 |
+
ATOM 17 CA GLU A 2 -6.330 -7.754 -8.141 1.00 0.00 C
|
| 28 |
+
ATOM 18 C GLU A 2 -5.204 -6.835 -7.677 1.00 0.00 C
|
| 29 |
+
ATOM 19 O GLU A 2 -5.299 -5.613 -7.809 1.00 0.00 O
|
| 30 |
+
ATOM 20 CB GLU A 2 -6.213 -8.012 -9.645 1.00 0.00 C
|
| 31 |
+
ATOM 21 CG GLU A 2 -6.207 -9.488 -10.017 1.00 0.00 C
|
| 32 |
+
ATOM 22 CD GLU A 2 -6.082 -9.729 -11.513 1.00 0.00 C
|
| 33 |
+
ATOM 23 OE1 GLU A 2 -4.947 -9.686 -12.042 1.00 0.00 O
|
| 34 |
+
ATOM 24 OE2 GLU A 2 -7.126 -9.961 -12.162 1.00 0.00 O
|
| 35 |
+
ATOM 25 H GLU A 2 -7.805 -6.209 -7.983 1.00 0.00 H
|
| 36 |
+
ATOM 26 HA GLU A 2 -6.223 -8.704 -7.616 1.00 0.00 H
|
| 37 |
+
ATOM 27 1HB GLU A 2 -7.046 -7.534 -10.162 1.00 0.00 H
|
| 38 |
+
ATOM 28 2HB GLU A 2 -5.294 -7.563 -10.021 1.00 0.00 H
|
| 39 |
+
ATOM 29 1HG GLU A 2 -5.372 -9.975 -9.514 1.00 0.00 H
|
| 40 |
+
ATOM 30 2HG GLU A 2 -7.128 -9.946 -9.659 1.00 0.00 H
|
| 41 |
+
ATOM 31 N VAL A 3 -4.131 -7.526 -7.230 1.00 0.00 N
|
| 42 |
+
ATOM 32 CA VAL A 3 -3.011 -6.707 -6.778 1.00 0.00 C
|
| 43 |
+
ATOM 33 C VAL A 3 -1.893 -6.742 -7.817 1.00 0.00 C
|
| 44 |
+
ATOM 34 O VAL A 3 -1.438 -7.818 -8.213 1.00 0.00 O
|
| 45 |
+
ATOM 35 CB VAL A 3 -2.479 -7.179 -5.407 1.00 0.00 C
|
| 46 |
+
ATOM 36 CG1 VAL A 3 -1.364 -6.259 -4.914 1.00 0.00 C
|
| 47 |
+
ATOM 37 CG2 VAL A 3 -3.615 -7.240 -4.387 1.00 0.00 C
|
| 48 |
+
ATOM 38 H VAL A 3 -4.053 -8.532 -7.188 1.00 0.00 H
|
| 49 |
+
ATOM 39 HA VAL A 3 -3.356 -5.678 -6.672 1.00 0.00 H
|
| 50 |
+
ATOM 40 HB VAL A 3 -2.043 -8.172 -5.519 1.00 0.00 H
|
| 51 |
+
ATOM 41 1HG1 VAL A 3 -1.003 -6.610 -3.947 1.00 0.00 H
|
| 52 |
+
ATOM 42 2HG1 VAL A 3 -0.543 -6.266 -5.631 1.00 0.00 H
|
| 53 |
+
ATOM 43 3HG1 VAL A 3 -1.748 -5.245 -4.811 1.00 0.00 H
|
| 54 |
+
ATOM 44 1HG2 VAL A 3 -3.224 -7.575 -3.427 1.00 0.00 H
|
| 55 |
+
ATOM 45 2HG2 VAL A 3 -4.056 -6.250 -4.274 1.00 0.00 H
|
| 56 |
+
ATOM 46 3HG2 VAL A 3 -4.377 -7.939 -4.732 1.00 0.00 H
|
| 57 |
+
ATOM 47 N ASN A 4 -1.636 -5.529 -8.362 1.00 0.00 N
|
| 58 |
+
ATOM 48 CA ASN A 4 -0.496 -5.330 -9.250 1.00 0.00 C
|
| 59 |
+
ATOM 49 C ASN A 4 0.421 -4.219 -8.745 1.00 0.00 C
|
| 60 |
+
ATOM 50 O ASN A 4 -0.053 -3.197 -8.244 1.00 0.00 O
|
| 61 |
+
ATOM 51 CB ASN A 4 -0.969 -5.023 -10.672 1.00 0.00 C
|
| 62 |
+
ATOM 52 CG ASN A 4 0.175 -4.936 -11.663 1.00 0.00 C
|
| 63 |
+
ATOM 53 OD1 ASN A 4 1.131 -4.183 -11.460 1.00 0.00 O
|
| 64 |
+
ATOM 54 ND2 ASN A 4 0.085 -5.706 -12.740 1.00 0.00 N
|
| 65 |
+
ATOM 55 H ASN A 4 -2.240 -4.747 -8.154 1.00 0.00 H
|
| 66 |
+
ATOM 56 HA ASN A 4 0.092 -6.249 -9.270 1.00 0.00 H
|
| 67 |
+
ATOM 57 1HB ASN A 4 -1.660 -5.800 -11.001 1.00 0.00 H
|
| 68 |
+
ATOM 58 2HB ASN A 4 -1.512 -4.078 -10.679 1.00 0.00 H
|
| 69 |
+
ATOM 59 1HD2 ASN A 4 0.811 -5.690 -13.428 1.00 0.00 H
|
| 70 |
+
ATOM 60 2HD2 ASN A 4 -0.708 -6.302 -12.864 1.00 0.00 H
|
| 71 |
+
ATOM 61 N ILE A 5 1.734 -4.440 -8.900 1.00 0.00 N
|
| 72 |
+
ATOM 62 CA ILE A 5 2.721 -3.532 -8.326 1.00 0.00 C
|
| 73 |
+
ATOM 63 C ILE A 5 2.765 -2.239 -9.137 1.00 0.00 C
|
| 74 |
+
ATOM 64 O ILE A 5 3.176 -1.194 -8.628 1.00 0.00 O
|
| 75 |
+
ATOM 65 CB ILE A 5 4.122 -4.181 -8.273 1.00 0.00 C
|
| 76 |
+
ATOM 66 CG1 ILE A 5 4.586 -4.565 -9.682 1.00 0.00 C
|
| 77 |
+
ATOM 67 CG2 ILE A 5 4.118 -5.400 -7.346 1.00 0.00 C
|
| 78 |
+
ATOM 68 CD1 ILE A 5 6.074 -4.871 -9.782 1.00 0.00 C
|
| 79 |
+
ATOM 69 H ILE A 5 2.051 -5.245 -9.421 1.00 0.00 H
|
| 80 |
+
ATOM 70 HA ILE A 5 2.419 -3.292 -7.307 1.00 0.00 H
|
| 81 |
+
ATOM 71 HB ILE A 5 4.845 -3.456 -7.899 1.00 0.00 H
|
| 82 |
+
ATOM 72 1HG1 ILE A 5 4.035 -5.442 -10.020 1.00 0.00 H
|
| 83 |
+
ATOM 73 2HG1 ILE A 5 4.361 -3.753 -10.373 1.00 0.00 H
|
| 84 |
+
ATOM 74 1HG2 ILE A 5 5.113 -5.843 -7.323 1.00 0.00 H
|
| 85 |
+
ATOM 75 2HG2 ILE A 5 3.835 -5.091 -6.341 1.00 0.00 H
|
| 86 |
+
ATOM 76 3HG2 ILE A 5 3.402 -6.135 -7.715 1.00 0.00 H
|
| 87 |
+
ATOM 77 1HD1 ILE A 5 6.323 -5.134 -10.810 1.00 0.00 H
|
| 88 |
+
ATOM 78 2HD1 ILE A 5 6.647 -3.993 -9.483 1.00 0.00 H
|
| 89 |
+
ATOM 79 3HD1 ILE A 5 6.318 -5.705 -9.126 1.00 0.00 H
|
| 90 |
+
ATOM 80 N PHE A 6 2.280 -2.320 -10.300 1.00 0.00 N
|
| 91 |
+
ATOM 81 CA PHE A 6 2.321 -1.098 -11.094 1.00 0.00 C
|
| 92 |
+
ATOM 82 C PHE A 6 0.979 -0.378 -11.049 1.00 0.00 C
|
| 93 |
+
ATOM 83 O PHE A 6 0.908 0.830 -11.287 1.00 0.00 O
|
| 94 |
+
ATOM 84 CB PHE A 6 2.700 -1.411 -12.545 1.00 0.00 C
|
| 95 |
+
ATOM 85 CG PHE A 6 4.123 -1.870 -12.715 1.00 0.00 C
|
| 96 |
+
ATOM 86 CD1 PHE A 6 5.167 -0.953 -12.726 1.00 0.00 C
|
| 97 |
+
ATOM 87 CD2 PHE A 6 4.417 -3.219 -12.864 1.00 0.00 C
|
| 98 |
+
ATOM 88 CE1 PHE A 6 6.485 -1.374 -12.883 1.00 0.00 C
|
| 99 |
+
ATOM 89 CE2 PHE A 6 5.732 -3.648 -13.022 1.00 0.00 C
|
| 100 |
+
ATOM 90 CZ PHE A 6 6.765 -2.724 -13.032 1.00 0.00 C
|
| 101 |
+
ATOM 91 H PHE A 6 1.877 -3.155 -10.702 1.00 0.00 H
|
| 102 |
+
ATOM 92 HA PHE A 6 3.078 -0.436 -10.672 1.00 0.00 H
|
| 103 |
+
ATOM 93 1HB PHE A 6 2.043 -2.189 -12.933 1.00 0.00 H
|
| 104 |
+
ATOM 94 2HB PHE A 6 2.553 -0.523 -13.159 1.00 0.00 H
|
| 105 |
+
ATOM 95 HD1 PHE A 6 4.945 0.108 -12.609 1.00 0.00 H
|
| 106 |
+
ATOM 96 HD2 PHE A 6 3.604 -3.946 -12.857 1.00 0.00 H
|
| 107 |
+
ATOM 97 HE1 PHE A 6 7.293 -0.643 -12.888 1.00 0.00 H
|
| 108 |
+
ATOM 98 HE2 PHE A 6 5.950 -4.709 -13.139 1.00 0.00 H
|
| 109 |
+
ATOM 99 HZ PHE A 6 7.794 -3.057 -13.158 1.00 0.00 H
|
| 110 |
+
ATOM 100 N THR A 7 0.033 -0.960 -10.622 1.00 0.00 N
|
| 111 |
+
ATOM 101 CA THR A 7 -1.239 -0.268 -10.441 1.00 0.00 C
|
| 112 |
+
ATOM 102 C THR A 7 -2.102 -0.985 -9.406 1.00 0.00 C
|
| 113 |
+
ATOM 103 O THR A 7 -1.902 -2.171 -9.138 1.00 0.00 O
|
| 114 |
+
ATOM 104 CB THR A 7 -2.010 -0.161 -11.770 1.00 0.00 C
|
| 115 |
+
ATOM 105 OG1 THR A 7 -1.363 0.800 -12.614 1.00 0.00 O
|
| 116 |
+
ATOM 106 CG2 THR A 7 -3.452 0.275 -11.535 1.00 0.00 C
|
| 117 |
+
ATOM 107 H THR A 7 0.100 -1.938 -10.380 1.00 0.00 H
|
| 118 |
+
ATOM 108 HA THR A 7 -1.036 0.741 -10.081 1.00 0.00 H
|
| 119 |
+
ATOM 109 HB THR A 7 -2.012 -1.130 -12.269 1.00 0.00 H
|
| 120 |
+
ATOM 110 HG1 THR A 7 -0.597 1.159 -12.160 1.00 0.00 H
|
| 121 |
+
ATOM 111 1HG2 THR A 7 -3.972 0.342 -12.490 1.00 0.00 H
|
| 122 |
+
ATOM 112 2HG2 THR A 7 -3.953 -0.454 -10.899 1.00 0.00 H
|
| 123 |
+
ATOM 113 3HG2 THR A 7 -3.463 1.249 -11.048 1.00 0.00 H
|
| 124 |
+
ATOM 114 N TYR A 8 -2.972 -0.009 -8.724 1.00 0.00 N
|
| 125 |
+
ATOM 115 CA TYR A 8 -3.754 -0.571 -7.629 1.00 0.00 C
|
| 126 |
+
ATOM 116 C TYR A 8 -5.198 -0.807 -8.055 1.00 0.00 C
|
| 127 |
+
ATOM 117 O TYR A 8 -5.887 0.125 -8.477 1.00 0.00 O
|
| 128 |
+
ATOM 118 CB TYR A 8 -3.715 0.354 -6.409 1.00 0.00 C
|
| 129 |
+
ATOM 119 CG TYR A 8 -4.503 -0.162 -5.230 1.00 0.00 C
|
| 130 |
+
ATOM 120 CD1 TYR A 8 -5.788 0.307 -4.967 1.00 0.00 C
|
| 131 |
+
ATOM 121 CD2 TYR A 8 -3.965 -1.119 -4.375 1.00 0.00 C
|
| 132 |
+
ATOM 122 CE1 TYR A 8 -6.518 -0.164 -3.881 1.00 0.00 C
|
| 133 |
+
ATOM 123 CE2 TYR A 8 -4.686 -1.597 -3.286 1.00 0.00 C
|
| 134 |
+
ATOM 124 CZ TYR A 8 -5.960 -1.114 -3.048 1.00 0.00 C
|
| 135 |
+
ATOM 125 OH TYR A 8 -6.678 -1.584 -1.971 1.00 0.00 O
|
| 136 |
+
ATOM 126 H TYR A 8 -3.067 0.972 -8.943 1.00 0.00 H
|
| 137 |
+
ATOM 127 HA TYR A 8 -3.319 -1.532 -7.351 1.00 0.00 H
|
| 138 |
+
ATOM 128 1HB TYR A 8 -2.681 0.496 -6.092 1.00 0.00 H
|
| 139 |
+
ATOM 129 2HB TYR A 8 -4.111 1.332 -6.681 1.00 0.00 H
|
| 140 |
+
ATOM 130 HD1 TYR A 8 -6.239 1.057 -5.618 1.00 0.00 H
|
| 141 |
+
ATOM 131 HD2 TYR A 8 -2.962 -1.506 -4.553 1.00 0.00 H
|
| 142 |
+
ATOM 132 HE1 TYR A 8 -7.522 0.216 -3.693 1.00 0.00 H
|
| 143 |
+
ATOM 133 HE2 TYR A 8 -4.246 -2.346 -2.627 1.00 0.00 H
|
| 144 |
+
ATOM 134 HH TYR A 8 -6.153 -2.233 -1.497 1.00 0.00 H
|
| 145 |
+
ATOM 135 N ASN A 9 -5.562 -2.073 -8.006 1.00 0.00 N
|
| 146 |
+
ATOM 136 CA ASN A 9 -6.935 -2.541 -8.168 1.00 0.00 C
|
| 147 |
+
ATOM 137 C ASN A 9 -7.381 -3.391 -6.981 1.00 0.00 C
|
| 148 |
+
ATOM 138 O ASN A 9 -6.698 -4.343 -6.602 1.00 0.00 O
|
| 149 |
+
ATOM 139 CB ASN A 9 -7.083 -3.330 -9.471 1.00 0.00 C
|
| 150 |
+
ATOM 140 CG ASN A 9 -8.510 -3.777 -9.723 1.00 0.00 C
|
| 151 |
+
ATOM 141 OD1 ASN A 9 -9.455 -3.001 -9.557 1.00 0.00 O
|
| 152 |
+
ATOM 142 ND2 ASN A 9 -8.675 -5.030 -10.128 1.00 0.00 N
|
| 153 |
+
ATOM 143 H ASN A 9 -4.828 -2.748 -7.845 1.00 0.00 H
|
| 154 |
+
ATOM 144 HA ASN A 9 -7.594 -1.672 -8.210 1.00 0.00 H
|
| 155 |
+
ATOM 145 1HB ASN A 9 -6.754 -2.714 -10.309 1.00 0.00 H
|
| 156 |
+
ATOM 146 2HB ASN A 9 -6.440 -4.209 -9.439 1.00 0.00 H
|
| 157 |
+
ATOM 147 1HD2 ASN A 9 -9.594 -5.380 -10.310 1.00 0.00 H
|
| 158 |
+
ATOM 148 2HD2 ASN A 9 -7.881 -5.624 -10.251 1.00 0.00 H
|
| 159 |
+
ATOM 149 N PRO A 10 -8.200 -3.083 -6.465 1.00 0.00 N
|
| 160 |
+
ATOM 150 CA PRO A 10 -8.586 -3.801 -5.247 1.00 0.00 C
|
| 161 |
+
ATOM 151 C PRO A 10 -8.865 -5.281 -5.498 1.00 0.00 C
|
| 162 |
+
ATOM 152 O PRO A 10 -8.560 -6.131 -4.661 1.00 0.00 O
|
| 163 |
+
ATOM 153 CB PRO A 10 -9.855 -3.074 -4.797 1.00 0.00 C
|
| 164 |
+
ATOM 154 CG PRO A 10 -9.949 -1.879 -5.689 1.00 0.00 C
|
| 165 |
+
ATOM 155 CD PRO A 10 -8.925 -2.016 -6.780 1.00 0.00 C
|
| 166 |
+
ATOM 156 HA PRO A 10 -7.788 -3.696 -4.497 1.00 0.00 H
|
| 167 |
+
ATOM 157 1HB PRO A 10 -10.725 -3.741 -4.893 1.00 0.00 H
|
| 168 |
+
ATOM 158 2HB PRO A 10 -9.775 -2.801 -3.734 1.00 0.00 H
|
| 169 |
+
ATOM 159 1HG PRO A 10 -10.960 -1.802 -6.115 1.00 0.00 H
|
| 170 |
+
ATOM 160 2HG PRO A 10 -9.777 -0.959 -5.111 1.00 0.00 H
|
| 171 |
+
ATOM 161 1HD PRO A 10 -9.433 -2.169 -7.744 1.00 0.00 H
|
| 172 |
+
ATOM 162 2HD PRO A 10 -8.298 -1.113 -6.811 1.00 0.00 H
|
| 173 |
+
TER
|
| 174 |
+
score 67.866
|
| 175 |
+
silent_score 67.866
|
| 176 |
+
time 0
|
| 177 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_106_213_0001.pdb
ADDED
|
@@ -0,0 +1,170 @@
|
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|
|
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|
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|
|
|
|
|
|
|
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|
|
|
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|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
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|
|
|
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|
|
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|
|
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|
|
|
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|
|
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|
|
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|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N PHE A 1 C SER A 10 1.60
|
| 11 |
+
ATOM 1 N PHE A 1 6.209 -7.075 -1.247 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA PHE A 1 5.727 -8.283 -0.589 1.00 0.00 C
|
| 13 |
+
ATOM 3 C PHE A 1 5.257 -7.978 0.828 1.00 0.00 C
|
| 14 |
+
ATOM 4 O PHE A 1 4.210 -8.459 1.262 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB PHE A 1 6.822 -9.355 -0.560 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG PHE A 1 6.451 -10.580 0.231 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD1 PHE A 1 6.976 -10.790 1.500 1.00 0.00 C
|
| 18 |
+
ATOM 8 CD2 PHE A 1 5.576 -11.522 -0.295 1.00 0.00 C
|
| 19 |
+
ATOM 9 CE1 PHE A 1 6.635 -11.924 2.234 1.00 0.00 C
|
| 20 |
+
ATOM 10 CE2 PHE A 1 5.231 -12.657 0.433 1.00 0.00 C
|
| 21 |
+
ATOM 11 CZ PHE A 1 5.762 -12.856 1.697 1.00 0.00 C
|
| 22 |
+
ATOM 12 H PHE A 1 7.153 -7.053 -1.605 1.00 0.00 H
|
| 23 |
+
ATOM 13 HA PHE A 1 4.877 -8.669 -1.154 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HB PHE A 1 7.054 -9.665 -1.578 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HB PHE A 1 7.731 -8.935 -0.131 1.00 0.00 H
|
| 26 |
+
ATOM 16 HD1 PHE A 1 7.662 -10.054 1.921 1.00 0.00 H
|
| 27 |
+
ATOM 17 HD2 PHE A 1 5.158 -11.365 -1.290 1.00 0.00 H
|
| 28 |
+
ATOM 18 HE1 PHE A 1 7.055 -12.076 3.228 1.00 0.00 H
|
| 29 |
+
ATOM 19 HE2 PHE A 1 4.544 -13.390 0.010 1.00 0.00 H
|
| 30 |
+
ATOM 20 HZ PHE A 1 5.494 -13.745 2.267 1.00 0.00 H
|
| 31 |
+
ATOM 21 N LEU A 2 5.908 -7.239 1.589 1.00 0.00 N
|
| 32 |
+
ATOM 22 CA LEU A 2 5.506 -6.825 2.929 1.00 0.00 C
|
| 33 |
+
ATOM 23 C LEU A 2 4.416 -5.761 2.864 1.00 0.00 C
|
| 34 |
+
ATOM 24 O LEU A 2 3.527 -5.723 3.718 1.00 0.00 O
|
| 35 |
+
ATOM 25 CB LEU A 2 6.710 -6.293 3.710 1.00 0.00 C
|
| 36 |
+
ATOM 26 CG LEU A 2 7.615 -7.341 4.359 1.00 0.00 C
|
| 37 |
+
ATOM 27 CD1 LEU A 2 8.970 -6.732 4.703 1.00 0.00 C
|
| 38 |
+
ATOM 28 CD2 LEU A 2 6.953 -7.923 5.603 1.00 0.00 C
|
| 39 |
+
ATOM 29 H LEU A 2 6.789 -6.913 1.217 1.00 0.00 H
|
| 40 |
+
ATOM 30 HA LEU A 2 5.107 -7.692 3.454 1.00 0.00 H
|
| 41 |
+
ATOM 31 1HB LEU A 2 7.328 -5.703 3.035 1.00 0.00 H
|
| 42 |
+
ATOM 32 2HB LEU A 2 6.348 -5.639 4.504 1.00 0.00 H
|
| 43 |
+
ATOM 33 HG LEU A 2 7.805 -8.147 3.650 1.00 0.00 H
|
| 44 |
+
ATOM 34 1HD1 LEU A 2 9.603 -7.490 5.164 1.00 0.00 H
|
| 45 |
+
ATOM 35 2HD1 LEU A 2 9.446 -6.367 3.793 1.00 0.00 H
|
| 46 |
+
ATOM 36 3HD1 LEU A 2 8.831 -5.904 5.398 1.00 0.00 H
|
| 47 |
+
ATOM 37 1HD2 LEU A 2 7.612 -8.668 6.051 1.00 0.00 H
|
| 48 |
+
ATOM 38 2HD2 LEU A 2 6.765 -7.125 6.322 1.00 0.00 H
|
| 49 |
+
ATOM 39 3HD2 LEU A 2 6.009 -8.393 5.327 1.00 0.00 H
|
| 50 |
+
ATOM 40 N GLY A 3 4.502 -5.064 1.928 1.00 0.00 N
|
| 51 |
+
ATOM 41 CA GLY A 3 3.578 -3.964 1.701 1.00 0.00 C
|
| 52 |
+
ATOM 42 C GLY A 3 2.147 -4.421 1.488 1.00 0.00 C
|
| 53 |
+
ATOM 43 O GLY A 3 1.206 -3.758 1.929 1.00 0.00 O
|
| 54 |
+
ATOM 44 H GLY A 3 5.240 -5.233 1.259 1.00 0.00 H
|
| 55 |
+
ATOM 45 1HA GLY A 3 3.604 -3.285 2.553 1.00 0.00 H
|
| 56 |
+
ATOM 46 2HA GLY A 3 3.896 -3.396 0.828 1.00 0.00 H
|
| 57 |
+
ATOM 47 N TRP A 4 1.931 -5.671 1.142 1.00 0.00 N
|
| 58 |
+
ATOM 48 CA TRP A 4 0.616 -6.282 0.979 1.00 0.00 C
|
| 59 |
+
ATOM 49 C TRP A 4 -0.005 -6.607 2.333 1.00 0.00 C
|
| 60 |
+
ATOM 50 O TRP A 4 -1.203 -6.399 2.539 1.00 0.00 O
|
| 61 |
+
ATOM 51 CB TRP A 4 0.715 -7.552 0.130 1.00 0.00 C
|
| 62 |
+
ATOM 52 CG TRP A 4 -0.606 -8.208 -0.140 1.00 0.00 C
|
| 63 |
+
ATOM 53 CD1 TRP A 4 -1.662 -7.681 -0.831 1.00 0.00 C
|
| 64 |
+
ATOM 54 CD2 TRP A 4 -1.013 -9.514 0.281 1.00 0.00 C
|
| 65 |
+
ATOM 55 NE1 TRP A 4 -2.701 -8.582 -0.865 1.00 0.00 N
|
| 66 |
+
ATOM 56 CE2 TRP A 4 -2.329 -9.714 -0.191 1.00 0.00 C
|
| 67 |
+
ATOM 57 CE3 TRP A 4 -0.391 -10.536 1.011 1.00 0.00 C
|
| 68 |
+
ATOM 58 CZ2 TRP A 4 -3.035 -10.896 0.045 1.00 0.00 C
|
| 69 |
+
ATOM 59 CZ3 TRP A 4 -1.095 -11.711 1.244 1.00 0.00 C
|
| 70 |
+
ATOM 60 CH2 TRP A 4 -2.404 -11.879 0.761 1.00 0.00 C
|
| 71 |
+
ATOM 61 H TRP A 4 2.757 -6.230 0.982 1.00 0.00 H
|
| 72 |
+
ATOM 62 HA TRP A 4 -0.034 -5.572 0.468 1.00 0.00 H
|
| 73 |
+
ATOM 63 1HB TRP A 4 1.177 -7.314 -0.828 1.00 0.00 H
|
| 74 |
+
ATOM 64 2HB TRP A 4 1.356 -8.276 0.632 1.00 0.00 H
|
| 75 |
+
ATOM 65 HD1 TRP A 4 -1.677 -6.693 -1.287 1.00 0.00 H
|
| 76 |
+
ATOM 66 HE1 TRP A 4 -3.594 -8.434 -1.313 1.00 0.00 H
|
| 77 |
+
ATOM 67 HE3 TRP A 4 0.625 -10.412 1.386 1.00 0.00 H
|
| 78 |
+
ATOM 68 HZ2 TRP A 4 -4.051 -11.047 -0.322 1.00 0.00 H
|
| 79 |
+
ATOM 69 HZ3 TRP A 4 -0.605 -12.502 1.813 1.00 0.00 H
|
| 80 |
+
ATOM 70 HH2 TRP A 4 -2.927 -12.814 0.963 1.00 0.00 H
|
| 81 |
+
ATOM 71 N LEU A 5 0.916 -6.861 3.038 1.00 0.00 N
|
| 82 |
+
ATOM 72 CA LEU A 5 0.450 -7.184 4.382 1.00 0.00 C
|
| 83 |
+
ATOM 73 C LEU A 5 -0.027 -5.931 5.109 1.00 0.00 C
|
| 84 |
+
ATOM 74 O LEU A 5 -0.987 -5.983 5.880 1.00 0.00 O
|
| 85 |
+
ATOM 75 CB LEU A 5 1.562 -7.863 5.187 1.00 0.00 C
|
| 86 |
+
ATOM 76 CG LEU A 5 1.235 -9.240 5.768 1.00 0.00 C
|
| 87 |
+
ATOM 77 CD1 LEU A 5 1.381 -10.315 4.696 1.00 0.00 C
|
| 88 |
+
ATOM 78 CD2 LEU A 5 2.133 -9.543 6.962 1.00 0.00 C
|
| 89 |
+
ATOM 79 H LEU A 5 1.907 -6.881 2.843 1.00 0.00 H
|
| 90 |
+
ATOM 80 HA LEU A 5 -0.390 -7.872 4.300 1.00 0.00 H
|
| 91 |
+
ATOM 81 1HB LEU A 5 2.434 -7.980 4.545 1.00 0.00 H
|
| 92 |
+
ATOM 82 2HB LEU A 5 1.834 -7.215 6.020 1.00 0.00 H
|
| 93 |
+
ATOM 83 HG LEU A 5 0.195 -9.260 6.094 1.00 0.00 H
|
| 94 |
+
ATOM 84 1HD1 LEU A 5 1.145 -11.290 5.124 1.00 0.00 H
|
| 95 |
+
ATOM 85 2HD1 LEU A 5 0.696 -10.105 3.874 1.00 0.00 H
|
| 96 |
+
ATOM 86 3HD1 LEU A 5 2.405 -10.321 4.324 1.00 0.00 H
|
| 97 |
+
ATOM 87 1HD2 LEU A 5 1.886 -10.526 7.363 1.00 0.00 H
|
| 98 |
+
ATOM 88 2HD2 LEU A 5 3.176 -9.532 6.645 1.00 0.00 H
|
| 99 |
+
ATOM 89 3HD2 LEU A 5 1.980 -8.788 7.733 1.00 0.00 H
|
| 100 |
+
ATOM 90 N LEU A 6 0.506 -4.839 4.634 1.00 0.00 N
|
| 101 |
+
ATOM 91 CA LEU A 6 0.136 -3.568 5.247 1.00 0.00 C
|
| 102 |
+
ATOM 92 C LEU A 6 -0.696 -2.724 4.288 1.00 0.00 C
|
| 103 |
+
ATOM 93 O LEU A 6 -1.127 -1.622 4.637 1.00 0.00 O
|
| 104 |
+
ATOM 94 CB LEU A 6 1.386 -2.794 5.674 1.00 0.00 C
|
| 105 |
+
ATOM 95 CG LEU A 6 2.251 -3.447 6.754 1.00 0.00 C
|
| 106 |
+
ATOM 96 CD1 LEU A 6 3.606 -2.752 6.838 1.00 0.00 C
|
| 107 |
+
ATOM 97 CD2 LEU A 6 1.542 -3.410 8.103 1.00 0.00 C
|
| 108 |
+
ATOM 98 H LEU A 6 1.160 -4.842 3.864 1.00 0.00 H
|
| 109 |
+
ATOM 99 HA LEU A 6 -0.465 -3.773 6.132 1.00 0.00 H
|
| 110 |
+
ATOM 100 1HB LEU A 6 2.016 -2.643 4.799 1.00 0.00 H
|
| 111 |
+
ATOM 101 2HB LEU A 6 1.079 -1.817 6.048 1.00 0.00 H
|
| 112 |
+
ATOM 102 HG LEU A 6 2.446 -4.486 6.486 1.00 0.00 H
|
| 113 |
+
ATOM 103 1HD1 LEU A 6 4.211 -3.227 7.610 1.00 0.00 H
|
| 114 |
+
ATOM 104 2HD1 LEU A 6 4.116 -2.832 5.878 1.00 0.00 H
|
| 115 |
+
ATOM 105 3HD1 LEU A 6 3.461 -1.701 7.086 1.00 0.00 H
|
| 116 |
+
ATOM 106 1HD2 LEU A 6 2.172 -3.880 8.859 1.00 0.00 H
|
| 117 |
+
ATOM 107 2HD2 LEU A 6 1.349 -2.375 8.384 1.00 0.00 H
|
| 118 |
+
ATOM 108 3HD2 LEU A 6 0.597 -3.949 8.032 1.00 0.00 H
|
| 119 |
+
ATOM 109 N GLY A 7 -0.872 -3.236 3.094 1.00 0.00 N
|
| 120 |
+
ATOM 110 CA GLY A 7 -1.669 -2.529 2.106 1.00 0.00 C
|
| 121 |
+
ATOM 111 C GLY A 7 -0.831 -1.770 1.095 1.00 0.00 C
|
| 122 |
+
ATOM 112 O GLY A 7 -1.350 -0.934 0.352 1.00 0.00 O
|
| 123 |
+
ATOM 113 H GLY A 7 -0.458 -4.124 2.848 1.00 0.00 H
|
| 124 |
+
ATOM 114 1HA GLY A 7 -2.301 -3.239 1.572 1.00 0.00 H
|
| 125 |
+
ATOM 115 2HA GLY A 7 -2.331 -1.825 2.609 1.00 0.00 H
|
| 126 |
+
ATOM 116 N GLU A 8 0.423 -2.033 0.916 1.00 0.00 N
|
| 127 |
+
ATOM 117 CA GLU A 8 1.282 -1.351 -0.048 1.00 0.00 C
|
| 128 |
+
ATOM 118 C GLU A 8 1.787 -2.315 -1.117 1.00 0.00 C
|
| 129 |
+
ATOM 119 O GLU A 8 1.875 -3.521 -0.881 1.00 0.00 O
|
| 130 |
+
ATOM 120 CB GLU A 8 2.464 -0.686 0.662 1.00 0.00 C
|
| 131 |
+
ATOM 121 CG GLU A 8 2.072 0.503 1.528 1.00 0.00 C
|
| 132 |
+
ATOM 122 CD GLU A 8 2.729 1.804 1.094 1.00 0.00 C
|
| 133 |
+
ATOM 123 OE1 GLU A 8 2.144 2.531 0.260 1.00 0.00 O
|
| 134 |
+
ATOM 124 OE2 GLU A 8 3.839 2.097 1.591 1.00 0.00 O
|
| 135 |
+
ATOM 125 H GLU A 8 0.814 -2.764 1.493 1.00 0.00 H
|
| 136 |
+
ATOM 126 HA GLU A 8 0.696 -0.578 -0.547 1.00 0.00 H
|
| 137 |
+
ATOM 127 1HB GLU A 8 2.966 -1.417 1.296 1.00 0.00 H
|
| 138 |
+
ATOM 128 2HB GLU A 8 3.187 -0.343 -0.078 1.00 0.00 H
|
| 139 |
+
ATOM 129 1HG GLU A 8 0.990 0.628 1.487 1.00 0.00 H
|
| 140 |
+
ATOM 130 2HG GLU A 8 2.347 0.293 2.561 1.00 0.00 H
|
| 141 |
+
ATOM 131 N PRO A 9 2.476 -1.816 -2.313 1.00 0.00 N
|
| 142 |
+
ATOM 132 CA PRO A 9 2.668 -2.623 -3.520 1.00 0.00 C
|
| 143 |
+
ATOM 133 C PRO A 9 3.940 -3.465 -3.471 1.00 0.00 C
|
| 144 |
+
ATOM 134 O PRO A 9 4.068 -4.442 -4.214 1.00 0.00 O
|
| 145 |
+
ATOM 135 CB PRO A 9 2.749 -1.576 -4.634 1.00 0.00 C
|
| 146 |
+
ATOM 136 CG PRO A 9 3.057 -0.293 -3.931 1.00 0.00 C
|
| 147 |
+
ATOM 137 CD PRO A 9 2.678 -0.439 -2.485 1.00 0.00 C
|
| 148 |
+
ATOM 138 HA PRO A 9 1.795 -3.277 -3.660 1.00 0.00 H
|
| 149 |
+
ATOM 139 1HB PRO A 9 3.527 -1.857 -5.359 1.00 0.00 H
|
| 150 |
+
ATOM 140 2HB PRO A 9 1.797 -1.537 -5.184 1.00 0.00 H
|
| 151 |
+
ATOM 141 1HG PRO A 9 4.126 -0.054 -4.028 1.00 0.00 H
|
| 152 |
+
ATOM 142 2HG PRO A 9 2.503 0.536 -4.394 1.00 0.00 H
|
| 153 |
+
ATOM 143 1HD PRO A 9 3.502 -0.078 -1.851 1.00 0.00 H
|
| 154 |
+
ATOM 144 2HD PRO A 9 1.758 0.131 -2.287 1.00 0.00 H
|
| 155 |
+
ATOM 145 N SER A 10 4.568 -3.714 -2.413 1.00 0.00 N
|
| 156 |
+
ATOM 146 CA SER A 10 5.661 -4.651 -2.177 1.00 0.00 C
|
| 157 |
+
ATOM 147 C SER A 10 5.193 -5.849 -1.357 1.00 0.00 C
|
| 158 |
+
ATOM 148 O SER A 10 4.087 -5.850 -0.817 1.00 0.00 O
|
| 159 |
+
ATOM 149 CB SER A 10 6.820 -3.955 -1.462 1.00 0.00 C
|
| 160 |
+
ATOM 150 OG SER A 10 6.397 -3.424 -0.218 1.00 0.00 O
|
| 161 |
+
ATOM 151 H SER A 10 4.224 -3.155 -1.645 1.00 0.00 H
|
| 162 |
+
ATOM 152 HA SER A 10 6.017 -5.018 -3.141 1.00 0.00 H
|
| 163 |
+
ATOM 153 1HB SER A 10 7.629 -4.667 -1.303 1.00 0.00 H
|
| 164 |
+
ATOM 154 2HB SER A 10 7.208 -3.155 -2.091 1.00 0.00 H
|
| 165 |
+
ATOM 155 HG SER A 10 5.465 -3.643 -0.140 1.00 0.00 H
|
| 166 |
+
TER
|
| 167 |
+
score 82.901
|
| 168 |
+
silent_score 82.901
|
| 169 |
+
time 0
|
| 170 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_106_2_0001.pdb
ADDED
|
@@ -0,0 +1,178 @@
|
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|
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|
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|
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|
|
|
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|
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|
|
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|
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|
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|
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|
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|
|
|
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|
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|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N GLY A 1 C PHE A 10 1.54
|
| 11 |
+
ATOM 1 N GLY A 1 -8.638 -0.921 -3.678 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLY A 1 -7.212 -0.756 -3.451 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLY A 1 -6.721 -1.459 -2.199 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLY A 1 -7.388 -1.442 -1.164 1.00 0.00 O
|
| 15 |
+
ATOM 5 H GLY A 1 -8.951 -1.410 -4.504 1.00 0.00 H
|
| 16 |
+
ATOM 6 1HA GLY A 1 -6.660 -1.143 -4.308 1.00 0.00 H
|
| 17 |
+
ATOM 7 2HA GLY A 1 -6.977 0.305 -3.370 1.00 0.00 H
|
| 18 |
+
ATOM 8 N TRP A 2 -5.609 -2.060 -2.253 1.00 0.00 N
|
| 19 |
+
ATOM 9 CA TRP A 2 -4.413 -2.516 -1.552 1.00 0.00 C
|
| 20 |
+
ATOM 10 C TRP A 2 -3.729 -3.643 -2.318 1.00 0.00 C
|
| 21 |
+
ATOM 11 O TRP A 2 -2.500 -3.676 -2.420 1.00 0.00 O
|
| 22 |
+
ATOM 12 CB TRP A 2 -4.765 -2.984 -0.137 1.00 0.00 C
|
| 23 |
+
ATOM 13 CG TRP A 2 -5.148 -1.873 0.794 1.00 0.00 C
|
| 24 |
+
ATOM 14 CD1 TRP A 2 -6.191 -1.001 0.651 1.00 0.00 C
|
| 25 |
+
ATOM 15 CD2 TRP A 2 -4.488 -1.513 2.012 1.00 0.00 C
|
| 26 |
+
ATOM 16 NE1 TRP A 2 -6.218 -0.119 1.707 1.00 0.00 N
|
| 27 |
+
ATOM 17 CE2 TRP A 2 -5.185 -0.412 2.556 1.00 0.00 C
|
| 28 |
+
ATOM 18 CE3 TRP A 2 -3.373 -2.016 2.696 1.00 0.00 C
|
| 29 |
+
ATOM 19 CZ2 TRP A 2 -4.803 0.195 3.754 1.00 0.00 C
|
| 30 |
+
ATOM 20 CZ3 TRP A 2 -2.995 -1.411 3.889 1.00 0.00 C
|
| 31 |
+
ATOM 21 CH2 TRP A 2 -3.709 -0.317 4.404 1.00 0.00 C
|
| 32 |
+
ATOM 22 H TRP A 2 -5.706 -2.256 -3.239 1.00 0.00 H
|
| 33 |
+
ATOM 23 HA TRP A 2 -3.716 -1.682 -1.479 1.00 0.00 H
|
| 34 |
+
ATOM 24 1HB TRP A 2 -5.595 -3.689 -0.183 1.00 0.00 H
|
| 35 |
+
ATOM 25 2HB TRP A 2 -3.913 -3.509 0.295 1.00 0.00 H
|
| 36 |
+
ATOM 26 HD1 TRP A 2 -6.897 -1.005 -0.178 1.00 0.00 H
|
| 37 |
+
ATOM 27 HE1 TRP A 2 -6.889 0.624 1.836 1.00 0.00 H
|
| 38 |
+
ATOM 28 HE3 TRP A 2 -2.816 -2.865 2.302 1.00 0.00 H
|
| 39 |
+
ATOM 29 HZ2 TRP A 2 -5.345 1.044 4.172 1.00 0.00 H
|
| 40 |
+
ATOM 30 HZ3 TRP A 2 -2.127 -1.808 4.416 1.00 0.00 H
|
| 41 |
+
ATOM 31 HH2 TRP A 2 -3.384 0.134 5.342 1.00 0.00 H
|
| 42 |
+
ATOM 32 N SER A 3 -4.361 -4.678 -3.325 1.00 0.00 N
|
| 43 |
+
ATOM 33 CA SER A 3 -4.024 -5.620 -4.388 1.00 0.00 C
|
| 44 |
+
ATOM 34 C SER A 3 -4.591 -5.167 -5.729 1.00 0.00 C
|
| 45 |
+
ATOM 35 O SER A 3 -5.531 -4.371 -5.774 1.00 0.00 O
|
| 46 |
+
ATOM 36 CB SER A 3 -4.545 -7.018 -4.050 1.00 0.00 C
|
| 47 |
+
ATOM 37 OG SER A 3 -5.892 -7.165 -4.464 1.00 0.00 O
|
| 48 |
+
ATOM 38 H SER A 3 -5.327 -4.569 -3.053 1.00 0.00 H
|
| 49 |
+
ATOM 39 HA SER A 3 -2.938 -5.665 -4.479 1.00 0.00 H
|
| 50 |
+
ATOM 40 1HB SER A 3 -3.924 -7.766 -4.542 1.00 0.00 H
|
| 51 |
+
ATOM 41 2HB SER A 3 -4.469 -7.185 -2.976 1.00 0.00 H
|
| 52 |
+
ATOM 42 HG SER A 3 -6.140 -6.327 -4.861 1.00 0.00 H
|
| 53 |
+
ATOM 43 N PRO A 4 -3.901 -5.612 -6.981 1.00 0.00 N
|
| 54 |
+
ATOM 44 CA PRO A 4 -4.308 -5.119 -8.299 1.00 0.00 C
|
| 55 |
+
ATOM 45 C PRO A 4 -5.797 -5.322 -8.571 1.00 0.00 C
|
| 56 |
+
ATOM 46 O PRO A 4 -6.454 -4.436 -9.124 1.00 0.00 O
|
| 57 |
+
ATOM 47 CB PRO A 4 -3.458 -5.949 -9.264 1.00 0.00 C
|
| 58 |
+
ATOM 48 CG PRO A 4 -2.279 -6.385 -8.457 1.00 0.00 C
|
| 59 |
+
ATOM 49 CD PRO A 4 -2.705 -6.515 -7.023 1.00 0.00 C
|
| 60 |
+
ATOM 50 HA PRO A 4 -4.059 -4.050 -8.378 1.00 0.00 H
|
| 61 |
+
ATOM 51 1HB PRO A 4 -4.044 -6.798 -9.647 1.00 0.00 H
|
| 62 |
+
ATOM 52 2HB PRO A 4 -3.171 -5.339 -10.133 1.00 0.00 H
|
| 63 |
+
ATOM 53 1HG PRO A 4 -1.894 -7.344 -8.834 1.00 0.00 H
|
| 64 |
+
ATOM 54 2HG PRO A 4 -1.462 -5.655 -8.553 1.00 0.00 H
|
| 65 |
+
ATOM 55 1HD PRO A 4 -2.964 -7.563 -6.810 1.00 0.00 H
|
| 66 |
+
ATOM 56 2HD PRO A 4 -1.891 -6.175 -6.366 1.00 0.00 H
|
| 67 |
+
ATOM 57 N LEU A 5 -6.293 -6.373 -8.200 1.00 0.00 N
|
| 68 |
+
ATOM 58 CA LEU A 5 -7.723 -6.622 -8.352 1.00 0.00 C
|
| 69 |
+
ATOM 59 C LEU A 5 -8.531 -5.742 -7.404 1.00 0.00 C
|
| 70 |
+
ATOM 60 O LEU A 5 -9.553 -5.174 -7.797 1.00 0.00 O
|
| 71 |
+
ATOM 61 CB LEU A 5 -8.040 -8.097 -8.094 1.00 0.00 C
|
| 72 |
+
ATOM 62 CG LEU A 5 -9.473 -8.544 -8.389 1.00 0.00 C
|
| 73 |
+
ATOM 63 CD1 LEU A 5 -9.607 -8.963 -9.849 1.00 0.00 C
|
| 74 |
+
ATOM 64 CD2 LEU A 5 -9.880 -9.683 -7.461 1.00 0.00 C
|
| 75 |
+
ATOM 65 H LEU A 5 -5.712 -7.085 -7.781 1.00 0.00 H
|
| 76 |
+
ATOM 66 HA LEU A 5 -8.010 -6.378 -9.374 1.00 0.00 H
|
| 77 |
+
ATOM 67 1HB LEU A 5 -7.377 -8.707 -8.705 1.00 0.00 H
|
| 78 |
+
ATOM 68 2HB LEU A 5 -7.839 -8.317 -7.046 1.00 0.00 H
|
| 79 |
+
ATOM 69 HG LEU A 5 -10.154 -7.706 -8.239 1.00 0.00 H
|
| 80 |
+
ATOM 70 1HD1 LEU A 5 -10.632 -9.278 -10.044 1.00 0.00 H
|
| 81 |
+
ATOM 71 2HD1 LEU A 5 -9.359 -8.120 -10.494 1.00 0.00 H
|
| 82 |
+
ATOM 72 3HD1 LEU A 5 -8.928 -9.790 -10.054 1.00 0.00 H
|
| 83 |
+
ATOM 73 1HD2 LEU A 5 -10.903 -9.987 -7.685 1.00 0.00 H
|
| 84 |
+
ATOM 74 2HD2 LEU A 5 -9.209 -10.530 -7.608 1.00 0.00 H
|
| 85 |
+
ATOM 75 3HD2 LEU A 5 -9.820 -9.348 -6.425 1.00 0.00 H
|
| 86 |
+
ATOM 76 N TRP A 6 -8.082 -5.495 -6.257 1.00 0.00 N
|
| 87 |
+
ATOM 77 CA TRP A 6 -8.739 -4.723 -5.208 1.00 0.00 C
|
| 88 |
+
ATOM 78 C TRP A 6 -8.604 -3.226 -5.467 1.00 0.00 C
|
| 89 |
+
ATOM 79 O TRP A 6 -9.513 -2.452 -5.158 1.00 0.00 O
|
| 90 |
+
ATOM 80 CB TRP A 6 -8.154 -5.071 -3.836 1.00 0.00 C
|
| 91 |
+
ATOM 81 CG TRP A 6 -9.187 -5.296 -2.773 1.00 0.00 C
|
| 92 |
+
ATOM 82 CD1 TRP A 6 -10.102 -6.311 -2.714 1.00 0.00 C
|
| 93 |
+
ATOM 83 CD2 TRP A 6 -9.414 -4.484 -1.617 1.00 0.00 C
|
| 94 |
+
ATOM 84 NE1 TRP A 6 -10.883 -6.179 -1.590 1.00 0.00 N
|
| 95 |
+
ATOM 85 CE2 TRP A 6 -10.482 -5.067 -0.900 1.00 0.00 C
|
| 96 |
+
ATOM 86 CE3 TRP A 6 -8.816 -3.320 -1.117 1.00 0.00 C
|
| 97 |
+
ATOM 87 CZ2 TRP A 6 -10.965 -4.523 0.293 1.00 0.00 C
|
| 98 |
+
ATOM 88 CZ3 TRP A 6 -9.298 -2.780 0.070 1.00 0.00 C
|
| 99 |
+
ATOM 89 CH2 TRP A 6 -10.363 -3.384 0.760 1.00 0.00 C
|
| 100 |
+
ATOM 90 H TRP A 6 -7.169 -5.888 -6.080 1.00 0.00 H
|
| 101 |
+
ATOM 91 HA TRP A 6 -9.800 -4.974 -5.207 1.00 0.00 H
|
| 102 |
+
ATOM 92 1HB TRP A 6 -7.549 -5.974 -3.917 1.00 0.00 H
|
| 103 |
+
ATOM 93 2HB TRP A 6 -7.498 -4.266 -3.506 1.00 0.00 H
|
| 104 |
+
ATOM 94 HD1 TRP A 6 -10.197 -7.107 -3.450 1.00 0.00 H
|
| 105 |
+
ATOM 95 HE1 TRP A 6 -11.631 -6.800 -1.317 1.00 0.00 H
|
| 106 |
+
ATOM 96 HE3 TRP A 6 -7.988 -2.849 -1.647 1.00 0.00 H
|
| 107 |
+
ATOM 97 HZ2 TRP A 6 -11.788 -4.977 0.845 1.00 0.00 H
|
| 108 |
+
ATOM 98 HZ3 TRP A 6 -8.829 -1.874 0.453 1.00 0.00 H
|
| 109 |
+
ATOM 99 HH2 TRP A 6 -10.717 -2.933 1.688 1.00 0.00 H
|
| 110 |
+
ATOM 100 N GLN A 7 -7.611 -2.830 -6.262 1.00 0.00 N
|
| 111 |
+
ATOM 101 CA GLN A 7 -7.434 -1.454 -6.716 1.00 0.00 C
|
| 112 |
+
ATOM 102 C GLN A 7 -8.581 -1.022 -7.624 1.00 0.00 C
|
| 113 |
+
ATOM 103 O GLN A 7 -8.997 0.139 -7.598 1.00 0.00 O
|
| 114 |
+
ATOM 104 CB GLN A 7 -6.099 -1.297 -7.446 1.00 0.00 C
|
| 115 |
+
ATOM 105 CG GLN A 7 -4.954 -0.853 -6.545 1.00 0.00 C
|
| 116 |
+
ATOM 106 CD GLN A 7 -3.613 -0.861 -7.254 1.00 0.00 C
|
| 117 |
+
ATOM 107 OE1 GLN A 7 -3.546 -0.951 -8.484 1.00 0.00 O
|
| 118 |
+
ATOM 108 NE2 GLN A 7 -2.534 -0.768 -6.483 1.00 0.00 N
|
| 119 |
+
ATOM 109 H GLN A 7 -6.951 -3.535 -6.559 1.00 0.00 H
|
| 120 |
+
ATOM 110 HA GLN A 7 -7.433 -0.800 -5.844 1.00 0.00 H
|
| 121 |
+
ATOM 111 1HB GLN A 7 -5.822 -2.246 -7.906 1.00 0.00 H
|
| 122 |
+
ATOM 112 2HB GLN A 7 -6.206 -0.565 -8.246 1.00 0.00 H
|
| 123 |
+
ATOM 113 1HG GLN A 7 -5.149 0.162 -6.200 1.00 0.00 H
|
| 124 |
+
ATOM 114 2HG GLN A 7 -4.891 -1.531 -5.694 1.00 0.00 H
|
| 125 |
+
ATOM 115 1HE2 GLN A 7 -1.622 -0.768 -6.896 1.00 0.00 H
|
| 126 |
+
ATOM 116 2HE2 GLN A 7 -2.633 -0.698 -5.490 1.00 0.00 H
|
| 127 |
+
ATOM 117 N ALA A 8 -8.942 -1.956 -8.186 1.00 0.00 N
|
| 128 |
+
ATOM 118 CA ALA A 8 -10.008 -1.593 -9.116 1.00 0.00 C
|
| 129 |
+
ATOM 119 C ALA A 8 -11.286 -1.224 -8.369 1.00 0.00 C
|
| 130 |
+
ATOM 120 O ALA A 8 -12.017 -0.322 -8.785 1.00 0.00 O
|
| 131 |
+
ATOM 121 CB ALA A 8 -10.276 -2.738 -10.090 1.00 0.00 C
|
| 132 |
+
ATOM 122 H ALA A 8 -8.646 -2.920 -8.129 1.00 0.00 H
|
| 133 |
+
ATOM 123 HA ALA A 8 -9.682 -0.719 -9.680 1.00 0.00 H
|
| 134 |
+
ATOM 124 1HB ALA A 8 -11.073 -2.453 -10.777 1.00 0.00 H
|
| 135 |
+
ATOM 125 2HB ALA A 8 -9.370 -2.954 -10.656 1.00 0.00 H
|
| 136 |
+
ATOM 126 3HB ALA A 8 -10.577 -3.625 -9.534 1.00 0.00 H
|
| 137 |
+
ATOM 127 N MET A 9 -11.305 -1.858 -7.223 1.00 0.00 N
|
| 138 |
+
ATOM 128 CA MET A 9 -12.570 -1.690 -6.515 1.00 0.00 C
|
| 139 |
+
ATOM 129 C MET A 9 -12.384 -0.841 -5.262 1.00 0.00 C
|
| 140 |
+
ATOM 130 O MET A 9 -13.195 0.044 -4.980 1.00 0.00 O
|
| 141 |
+
ATOM 131 CB MET A 9 -13.163 -3.050 -6.142 1.00 0.00 C
|
| 142 |
+
ATOM 132 CG MET A 9 -13.480 -3.930 -7.340 1.00 0.00 C
|
| 143 |
+
ATOM 133 SD MET A 9 -14.601 -5.319 -6.915 1.00 0.00 S
|
| 144 |
+
ATOM 134 CE MET A 9 -15.006 -5.924 -8.577 1.00 0.00 C
|
| 145 |
+
ATOM 135 H MET A 9 -10.577 -2.418 -6.803 1.00 0.00 H
|
| 146 |
+
ATOM 136 HA MET A 9 -13.269 -1.175 -7.174 1.00 0.00 H
|
| 147 |
+
ATOM 137 1HB MET A 9 -12.466 -3.587 -5.501 1.00 0.00 H
|
| 148 |
+
ATOM 138 2HB MET A 9 -14.083 -2.903 -5.575 1.00 0.00 H
|
| 149 |
+
ATOM 139 1HG MET A 9 -13.952 -3.330 -8.117 1.00 0.00 H
|
| 150 |
+
ATOM 140 2HG MET A 9 -12.555 -4.343 -7.743 1.00 0.00 H
|
| 151 |
+
ATOM 141 1HE MET A 9 -15.684 -6.774 -8.500 1.00 0.00 H
|
| 152 |
+
ATOM 142 2HE MET A 9 -15.485 -5.127 -9.148 1.00 0.00 H
|
| 153 |
+
ATOM 143 3HE MET A 9 -14.092 -6.234 -9.084 1.00 0.00 H
|
| 154 |
+
ATOM 144 N PHE A 10 -11.135 -1.132 -4.542 1.00 0.00 N
|
| 155 |
+
ATOM 145 CA PHE A 10 -11.116 -0.455 -3.251 1.00 0.00 C
|
| 156 |
+
ATOM 146 C PHE A 10 -9.696 -0.376 -2.702 1.00 0.00 C
|
| 157 |
+
ATOM 147 O PHE A 10 -9.478 0.087 -1.583 1.00 0.00 O
|
| 158 |
+
ATOM 148 CB PHE A 10 -12.026 -1.176 -2.251 1.00 0.00 C
|
| 159 |
+
ATOM 149 CG PHE A 10 -13.429 -1.389 -2.752 1.00 0.00 C
|
| 160 |
+
ATOM 150 CD1 PHE A 10 -14.373 -0.373 -2.670 1.00 0.00 C
|
| 161 |
+
ATOM 151 CD2 PHE A 10 -13.804 -2.607 -3.305 1.00 0.00 C
|
| 162 |
+
ATOM 152 CE1 PHE A 10 -15.672 -0.568 -3.132 1.00 0.00 C
|
| 163 |
+
ATOM 153 CE2 PHE A 10 -15.100 -2.809 -3.769 1.00 0.00 C
|
| 164 |
+
ATOM 154 CZ PHE A 10 -16.033 -1.788 -3.681 1.00 0.00 C
|
| 165 |
+
ATOM 155 H PHE A 10 -10.345 -1.701 -4.811 1.00 0.00 H
|
| 166 |
+
ATOM 156 HA PHE A 10 -11.487 0.562 -3.388 1.00 0.00 H
|
| 167 |
+
ATOM 157 1HB PHE A 10 -11.600 -2.149 -2.008 1.00 0.00 H
|
| 168 |
+
ATOM 158 2HB PHE A 10 -12.078 -0.601 -1.327 1.00 0.00 H
|
| 169 |
+
ATOM 159 HD1 PHE A 10 -14.087 0.586 -2.238 1.00 0.00 H
|
| 170 |
+
ATOM 160 HD2 PHE A 10 -13.069 -3.410 -3.374 1.00 0.00 H
|
| 171 |
+
ATOM 161 HE1 PHE A 10 -16.402 0.238 -3.061 1.00 0.00 H
|
| 172 |
+
ATOM 162 HE2 PHE A 10 -15.383 -3.769 -4.201 1.00 0.00 H
|
| 173 |
+
ATOM 163 HZ PHE A 10 -17.049 -1.945 -4.042 1.00 0.00 H
|
| 174 |
+
TER
|
| 175 |
+
score 227.567
|
| 176 |
+
silent_score 227.567
|
| 177 |
+
time 1
|
| 178 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_0_0001.pdb
ADDED
|
@@ -0,0 +1,179 @@
|
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|
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|
|
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|
|
|
|
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|
|
|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N LYS A 1 C LYS A 10 1.25
|
| 11 |
+
ATOM 1 N LYS A 1 1.464 -6.581 -4.854 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA LYS A 1 2.096 -5.270 -4.736 1.00 0.00 C
|
| 13 |
+
ATOM 3 C LYS A 1 1.176 -4.168 -5.254 1.00 0.00 C
|
| 14 |
+
ATOM 4 O LYS A 1 1.573 -3.006 -5.345 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB LYS A 1 3.424 -5.244 -5.495 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG LYS A 1 4.479 -6.182 -4.928 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD LYS A 1 5.828 -5.982 -5.607 1.00 0.00 C
|
| 18 |
+
ATOM 8 CE LYS A 1 6.872 -6.956 -5.077 1.00 0.00 C
|
| 19 |
+
ATOM 9 NZ LYS A 1 8.190 -6.781 -5.758 1.00 0.00 N
|
| 20 |
+
ATOM 10 H LYS A 1 1.298 -6.966 -5.773 1.00 0.00 H
|
| 21 |
+
ATOM 11 HA LYS A 1 2.294 -5.075 -3.681 1.00 0.00 H
|
| 22 |
+
ATOM 12 1HB LYS A 1 3.253 -5.517 -6.537 1.00 0.00 H
|
| 23 |
+
ATOM 13 2HB LYS A 1 3.830 -4.232 -5.484 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HG LYS A 1 4.592 -5.999 -3.859 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HG LYS A 1 4.162 -7.215 -5.071 1.00 0.00 H
|
| 26 |
+
ATOM 16 1HD LYS A 1 5.720 -6.131 -6.682 1.00 0.00 H
|
| 27 |
+
ATOM 17 2HD LYS A 1 6.176 -4.964 -5.432 1.00 0.00 H
|
| 28 |
+
ATOM 18 1HE LYS A 1 7.004 -6.801 -4.007 1.00 0.00 H
|
| 29 |
+
ATOM 19 2HE LYS A 1 6.528 -7.978 -5.233 1.00 0.00 H
|
| 30 |
+
ATOM 20 1HZ LYS A 1 8.854 -7.442 -5.382 1.00 0.00 H
|
| 31 |
+
ATOM 21 2HZ LYS A 1 8.081 -6.941 -6.750 1.00 0.00 H
|
| 32 |
+
ATOM 22 3HZ LYS A 1 8.527 -5.841 -5.604 1.00 0.00 H
|
| 33 |
+
ATOM 23 N GLY A 2 -0.036 -4.694 -5.556 1.00 0.00 N
|
| 34 |
+
ATOM 24 CA GLY A 2 -1.081 -3.747 -5.912 1.00 0.00 C
|
| 35 |
+
ATOM 25 C GLY A 2 -1.114 -3.424 -7.394 1.00 0.00 C
|
| 36 |
+
ATOM 26 O GLY A 2 -1.729 -2.438 -7.806 1.00 0.00 O
|
| 37 |
+
ATOM 27 H GLY A 2 -0.249 -5.681 -5.548 1.00 0.00 H
|
| 38 |
+
ATOM 28 1HA GLY A 2 -2.051 -4.149 -5.621 1.00 0.00 H
|
| 39 |
+
ATOM 29 2HA GLY A 2 -0.937 -2.821 -5.356 1.00 0.00 H
|
| 40 |
+
ATOM 30 N GLN A 3 -0.607 -4.226 -8.265 1.00 0.00 N
|
| 41 |
+
ATOM 31 CA GLN A 3 -0.617 -4.134 -9.721 1.00 0.00 C
|
| 42 |
+
ATOM 32 C GLN A 3 -1.425 -5.272 -10.339 1.00 0.00 C
|
| 43 |
+
ATOM 33 O GLN A 3 -1.827 -6.205 -9.640 1.00 0.00 O
|
| 44 |
+
ATOM 34 CB GLN A 3 0.810 -4.145 -10.271 1.00 0.00 C
|
| 45 |
+
ATOM 35 CG GLN A 3 1.512 -2.796 -10.187 1.00 0.00 C
|
| 46 |
+
ATOM 36 CD GLN A 3 2.900 -2.818 -10.798 1.00 0.00 C
|
| 47 |
+
ATOM 37 OE1 GLN A 3 3.317 -3.820 -11.389 1.00 0.00 O
|
| 48 |
+
ATOM 38 NE2 GLN A 3 3.626 -1.714 -10.660 1.00 0.00 N
|
| 49 |
+
ATOM 39 H GLN A 3 -0.150 -5.012 -7.825 1.00 0.00 H
|
| 50 |
+
ATOM 40 HA GLN A 3 -1.091 -3.195 -10.005 1.00 0.00 H
|
| 51 |
+
ATOM 41 1HB GLN A 3 1.406 -4.873 -9.721 1.00 0.00 H
|
| 52 |
+
ATOM 42 2HB GLN A 3 0.795 -4.456 -11.315 1.00 0.00 H
|
| 53 |
+
ATOM 43 1HG GLN A 3 0.918 -2.055 -10.722 1.00 0.00 H
|
| 54 |
+
ATOM 44 2HG GLN A 3 1.607 -2.512 -9.139 1.00 0.00 H
|
| 55 |
+
ATOM 45 1HE2 GLN A 3 4.550 -1.671 -11.043 1.00 0.00 H
|
| 56 |
+
ATOM 46 2HE2 GLN A 3 3.250 -0.925 -10.173 1.00 0.00 H
|
| 57 |
+
ATOM 47 N MET A 4 -1.740 -5.365 -11.693 1.00 0.00 N
|
| 58 |
+
ATOM 48 CA MET A 4 -2.787 -6.151 -12.339 1.00 0.00 C
|
| 59 |
+
ATOM 49 C MET A 4 -2.258 -7.517 -12.765 1.00 0.00 C
|
| 60 |
+
ATOM 50 O MET A 4 -3.021 -8.479 -12.866 1.00 0.00 O
|
| 61 |
+
ATOM 51 CB MET A 4 -3.350 -5.407 -13.551 1.00 0.00 C
|
| 62 |
+
ATOM 52 CG MET A 4 -4.514 -4.487 -13.219 1.00 0.00 C
|
| 63 |
+
ATOM 53 SD MET A 4 -5.209 -3.668 -14.707 1.00 0.00 S
|
| 64 |
+
ATOM 54 CE MET A 4 -5.890 -2.164 -13.956 1.00 0.00 C
|
| 65 |
+
ATOM 55 H MET A 4 -1.133 -4.792 -12.262 1.00 0.00 H
|
| 66 |
+
ATOM 56 HA MET A 4 -3.593 -6.308 -11.623 1.00 0.00 H
|
| 67 |
+
ATOM 57 1HB MET A 4 -2.563 -4.809 -14.008 1.00 0.00 H
|
| 68 |
+
ATOM 58 2HB MET A 4 -3.688 -6.128 -14.296 1.00 0.00 H
|
| 69 |
+
ATOM 59 1HG MET A 4 -5.305 -5.061 -12.738 1.00 0.00 H
|
| 70 |
+
ATOM 60 2HG MET A 4 -4.182 -3.716 -12.524 1.00 0.00 H
|
| 71 |
+
ATOM 61 1HE MET A 4 -6.353 -1.549 -14.728 1.00 0.00 H
|
| 72 |
+
ATOM 62 2HE MET A 4 -6.638 -2.436 -13.210 1.00 0.00 H
|
| 73 |
+
ATOM 63 3HE MET A 4 -5.088 -1.601 -13.476 1.00 0.00 H
|
| 74 |
+
ATOM 64 N THR A 5 -1.004 -7.753 -12.633 1.00 0.00 N
|
| 75 |
+
ATOM 65 CA THR A 5 -0.685 -9.141 -12.949 1.00 0.00 C
|
| 76 |
+
ATOM 66 C THR A 5 -0.667 -9.993 -11.683 1.00 0.00 C
|
| 77 |
+
ATOM 67 O THR A 5 -0.555 -9.466 -10.575 1.00 0.00 O
|
| 78 |
+
ATOM 68 CB THR A 5 0.673 -9.253 -13.665 1.00 0.00 C
|
| 79 |
+
ATOM 69 OG1 THR A 5 1.680 -8.613 -12.871 1.00 0.00 O
|
| 80 |
+
ATOM 70 CG2 THR A 5 0.627 -8.590 -15.038 1.00 0.00 C
|
| 81 |
+
ATOM 71 H THR A 5 -0.261 -7.129 -12.354 1.00 0.00 H
|
| 82 |
+
ATOM 72 HA THR A 5 -1.455 -9.530 -13.615 1.00 0.00 H
|
| 83 |
+
ATOM 73 HB THR A 5 0.933 -10.304 -13.790 1.00 0.00 H
|
| 84 |
+
ATOM 74 HG1 THR A 5 1.280 -8.259 -12.073 1.00 0.00 H
|
| 85 |
+
ATOM 75 1HG2 THR A 5 1.600 -8.685 -15.521 1.00 0.00 H
|
| 86 |
+
ATOM 76 2HG2 THR A 5 -0.132 -9.076 -15.651 1.00 0.00 H
|
| 87 |
+
ATOM 77 3HG2 THR A 5 0.380 -7.535 -14.924 1.00 0.00 H
|
| 88 |
+
ATOM 78 N LEU A 6 -0.909 -11.435 -11.832 1.00 0.00 N
|
| 89 |
+
ATOM 79 CA LEU A 6 -1.081 -12.304 -10.673 1.00 0.00 C
|
| 90 |
+
ATOM 80 C LEU A 6 0.079 -12.143 -9.696 1.00 0.00 C
|
| 91 |
+
ATOM 81 O LEU A 6 -0.125 -12.129 -8.480 1.00 0.00 O
|
| 92 |
+
ATOM 82 CB LEU A 6 -1.195 -13.766 -11.111 1.00 0.00 C
|
| 93 |
+
ATOM 83 CG LEU A 6 -2.542 -14.196 -11.694 1.00 0.00 C
|
| 94 |
+
ATOM 84 CD1 LEU A 6 -2.402 -15.525 -12.429 1.00 0.00 C
|
| 95 |
+
ATOM 85 CD2 LEU A 6 -3.595 -14.295 -10.595 1.00 0.00 C
|
| 96 |
+
ATOM 86 H LEU A 6 -0.958 -11.835 -12.758 1.00 0.00 H
|
| 97 |
+
ATOM 87 HA LEU A 6 -2.001 -12.021 -10.162 1.00 0.00 H
|
| 98 |
+
ATOM 88 1HB LEU A 6 -0.436 -13.962 -11.867 1.00 0.00 H
|
| 99 |
+
ATOM 89 2HB LEU A 6 -0.994 -14.403 -10.250 1.00 0.00 H
|
| 100 |
+
ATOM 90 HG LEU A 6 -2.870 -13.463 -12.432 1.00 0.00 H
|
| 101 |
+
ATOM 91 1HD1 LEU A 6 -3.369 -15.818 -12.839 1.00 0.00 H
|
| 102 |
+
ATOM 92 2HD1 LEU A 6 -1.682 -15.418 -13.241 1.00 0.00 H
|
| 103 |
+
ATOM 93 3HD1 LEU A 6 -2.056 -16.290 -11.735 1.00 0.00 H
|
| 104 |
+
ATOM 94 1HD2 LEU A 6 -4.547 -14.602 -11.030 1.00 0.00 H
|
| 105 |
+
ATOM 95 2HD2 LEU A 6 -3.280 -15.031 -9.855 1.00 0.00 H
|
| 106 |
+
ATOM 96 3HD2 LEU A 6 -3.712 -13.324 -10.114 1.00 0.00 H
|
| 107 |
+
ATOM 97 N GLU A 7 1.326 -12.012 -10.213 1.00 0.00 N
|
| 108 |
+
ATOM 98 CA GLU A 7 2.480 -11.811 -9.342 1.00 0.00 C
|
| 109 |
+
ATOM 99 C GLU A 7 2.470 -10.415 -8.726 1.00 0.00 C
|
| 110 |
+
ATOM 100 O GLU A 7 2.868 -10.237 -7.573 1.00 0.00 O
|
| 111 |
+
ATOM 101 CB GLU A 7 3.782 -12.037 -10.114 1.00 0.00 C
|
| 112 |
+
ATOM 102 CG GLU A 7 4.103 -13.503 -10.364 1.00 0.00 C
|
| 113 |
+
ATOM 103 CD GLU A 7 5.455 -13.717 -11.026 1.00 0.00 C
|
| 114 |
+
ATOM 104 OE1 GLU A 7 6.233 -14.578 -10.554 1.00 0.00 O
|
| 115 |
+
ATOM 105 OE2 GLU A 7 5.740 -13.017 -12.024 1.00 0.00 O
|
| 116 |
+
ATOM 106 H GLU A 7 1.465 -12.053 -11.213 1.00 0.00 H
|
| 117 |
+
ATOM 107 HA GLU A 7 2.429 -12.534 -8.527 1.00 0.00 H
|
| 118 |
+
ATOM 108 1HB GLU A 7 3.725 -11.533 -11.079 1.00 0.00 H
|
| 119 |
+
ATOM 109 2HB GLU A 7 4.613 -11.597 -9.563 1.00 0.00 H
|
| 120 |
+
ATOM 110 1HG GLU A 7 4.093 -14.034 -9.412 1.00 0.00 H
|
| 121 |
+
ATOM 111 2HG GLU A 7 3.326 -13.931 -10.996 1.00 0.00 H
|
| 122 |
+
ATOM 112 N ASP A 8 1.782 -9.603 -9.217 1.00 0.00 N
|
| 123 |
+
ATOM 113 CA ASP A 8 1.928 -8.203 -8.831 1.00 0.00 C
|
| 124 |
+
ATOM 114 C ASP A 8 0.785 -7.763 -7.919 1.00 0.00 C
|
| 125 |
+
ATOM 115 O ASP A 8 0.883 -6.737 -7.243 1.00 0.00 O
|
| 126 |
+
ATOM 116 CB ASP A 8 1.986 -7.308 -10.071 1.00 0.00 C
|
| 127 |
+
ATOM 117 CG ASP A 8 3.195 -7.586 -10.947 1.00 0.00 C
|
| 128 |
+
ATOM 118 OD1 ASP A 8 4.295 -7.835 -10.408 1.00 0.00 O
|
| 129 |
+
ATOM 119 OD2 ASP A 8 3.046 -7.555 -12.188 1.00 0.00 O
|
| 130 |
+
ATOM 120 H ASP A 8 1.087 -9.854 -9.905 1.00 0.00 H
|
| 131 |
+
ATOM 121 HA ASP A 8 2.861 -8.092 -8.278 1.00 0.00 H
|
| 132 |
+
ATOM 122 1HB ASP A 8 1.084 -7.452 -10.666 1.00 0.00 H
|
| 133 |
+
ATOM 123 2HB ASP A 8 2.012 -6.262 -9.764 1.00 0.00 H
|
| 134 |
+
ATOM 124 N ILE A 9 -0.228 -8.409 -7.740 1.00 0.00 N
|
| 135 |
+
ATOM 125 CA ILE A 9 -1.378 -8.118 -6.890 1.00 0.00 C
|
| 136 |
+
ATOM 126 C ILE A 9 -0.928 -8.000 -5.436 1.00 0.00 C
|
| 137 |
+
ATOM 127 O ILE A 9 -1.409 -7.136 -4.699 1.00 0.00 O
|
| 138 |
+
ATOM 128 CB ILE A 9 -2.471 -9.201 -7.027 1.00 0.00 C
|
| 139 |
+
ATOM 129 CG1 ILE A 9 -3.129 -9.124 -8.409 1.00 0.00 C
|
| 140 |
+
ATOM 130 CG2 ILE A 9 -3.514 -9.059 -5.915 1.00 0.00 C
|
| 141 |
+
ATOM 131 CD1 ILE A 9 -4.075 -10.278 -8.710 1.00 0.00 C
|
| 142 |
+
ATOM 132 H ILE A 9 -0.220 -9.261 -8.282 1.00 0.00 H
|
| 143 |
+
ATOM 133 HA ILE A 9 -1.804 -7.164 -7.200 1.00 0.00 H
|
| 144 |
+
ATOM 134 HB ILE A 9 -2.015 -10.188 -6.959 1.00 0.00 H
|
| 145 |
+
ATOM 135 1HG1 ILE A 9 -3.690 -8.194 -8.493 1.00 0.00 H
|
| 146 |
+
ATOM 136 2HG1 ILE A 9 -2.357 -9.110 -9.179 1.00 0.00 H
|
| 147 |
+
ATOM 137 1HG2 ILE A 9 -4.275 -9.830 -6.030 1.00 0.00 H
|
| 148 |
+
ATOM 138 2HG2 ILE A 9 -3.029 -9.169 -4.946 1.00 0.00 H
|
| 149 |
+
ATOM 139 3HG2 ILE A 9 -3.981 -8.076 -5.978 1.00 0.00 H
|
| 150 |
+
ATOM 140 1HD1 ILE A 9 -4.499 -10.150 -9.706 1.00 0.00 H
|
| 151 |
+
ATOM 141 2HD1 ILE A 9 -3.526 -11.219 -8.667 1.00 0.00 H
|
| 152 |
+
ATOM 142 3HD1 ILE A 9 -4.877 -10.292 -7.974 1.00 0.00 H
|
| 153 |
+
ATOM 143 N LYS A 10 0.016 -8.611 -5.355 1.00 0.00 N
|
| 154 |
+
ATOM 144 CA LYS A 10 0.525 -8.490 -3.992 1.00 0.00 C
|
| 155 |
+
ATOM 145 C LYS A 10 1.175 -7.128 -3.766 1.00 0.00 C
|
| 156 |
+
ATOM 146 O LYS A 10 1.355 -6.697 -2.627 1.00 0.00 O
|
| 157 |
+
ATOM 147 CB LYS A 10 1.527 -9.606 -3.692 1.00 0.00 C
|
| 158 |
+
ATOM 148 CG LYS A 10 0.882 -10.936 -3.330 1.00 0.00 C
|
| 159 |
+
ATOM 149 CD LYS A 10 1.915 -11.941 -2.836 1.00 0.00 C
|
| 160 |
+
ATOM 150 CE LYS A 10 1.271 -13.273 -2.473 1.00 0.00 C
|
| 161 |
+
ATOM 151 NZ LYS A 10 2.275 -14.251 -1.956 1.00 0.00 N
|
| 162 |
+
ATOM 152 H LYS A 10 0.521 -9.179 -6.020 1.00 0.00 H
|
| 163 |
+
ATOM 153 HA LYS A 10 -0.313 -8.580 -3.300 1.00 0.00 H
|
| 164 |
+
ATOM 154 1HB LYS A 10 2.166 -9.765 -4.561 1.00 0.00 H
|
| 165 |
+
ATOM 155 2HB LYS A 10 2.170 -9.305 -2.864 1.00 0.00 H
|
| 166 |
+
ATOM 156 1HG LYS A 10 0.139 -10.779 -2.547 1.00 0.00 H
|
| 167 |
+
ATOM 157 2HG LYS A 10 0.380 -11.347 -4.205 1.00 0.00 H
|
| 168 |
+
ATOM 158 1HD LYS A 10 2.661 -12.109 -3.614 1.00 0.00 H
|
| 169 |
+
ATOM 159 2HD LYS A 10 2.419 -11.542 -1.955 1.00 0.00 H
|
| 170 |
+
ATOM 160 1HE LYS A 10 0.509 -13.113 -1.711 1.00 0.00 H
|
| 171 |
+
ATOM 161 2HE LYS A 10 0.789 -13.696 -3.354 1.00 0.00 H
|
| 172 |
+
ATOM 162 1HZ LYS A 10 1.813 -15.120 -1.727 1.00 0.00 H
|
| 173 |
+
ATOM 163 2HZ LYS A 10 2.977 -14.420 -2.663 1.00 0.00 H
|
| 174 |
+
ATOM 164 3HZ LYS A 10 2.715 -13.876 -1.128 1.00 0.00 H
|
| 175 |
+
TER
|
| 176 |
+
score 53.582
|
| 177 |
+
silent_score 53.582
|
| 178 |
+
time 0
|
| 179 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_122_0001.pdb
ADDED
|
@@ -0,0 +1,190 @@
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|
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|
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|
|
|
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|
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|
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|
|
|
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|
|
|
|
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|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
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|
|
|
|
|
|
|
|
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|
|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N GLU A 1 C PRO A 10 1.19
|
| 11 |
+
ATOM 1 N GLU A 1 -2.955 -1.932 -7.206 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLU A 1 -1.605 -2.437 -7.436 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLU A 1 -1.429 -3.833 -6.846 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLU A 1 -0.481 -4.544 -7.180 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB GLU A 1 -0.565 -1.481 -6.846 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG GLU A 1 -0.610 -0.080 -7.438 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD GLU A 1 -1.504 0.872 -6.660 1.00 0.00 C
|
| 18 |
+
ATOM 8 OE1 GLU A 1 -1.248 2.097 -6.680 1.00 0.00 O
|
| 19 |
+
ATOM 9 OE2 GLU A 1 -2.468 0.389 -6.025 1.00 0.00 O
|
| 20 |
+
ATOM 10 H GLU A 1 -3.245 -1.716 -6.263 1.00 0.00 H
|
| 21 |
+
ATOM 11 HA GLU A 1 -1.441 -2.508 -8.512 1.00 0.00 H
|
| 22 |
+
ATOM 12 1HB GLU A 1 -0.715 -1.399 -5.769 1.00 0.00 H
|
| 23 |
+
ATOM 13 2HB GLU A 1 0.434 -1.886 -7.007 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HG GLU A 1 0.400 0.328 -7.457 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HG GLU A 1 -0.966 -0.142 -8.465 1.00 0.00 H
|
| 26 |
+
ATOM 16 N ARG A 2 -2.341 -4.073 -6.048 1.00 0.00 N
|
| 27 |
+
ATOM 17 CA ARG A 2 -2.110 -5.387 -5.456 1.00 0.00 C
|
| 28 |
+
ATOM 18 C ARG A 2 -3.298 -5.820 -4.604 1.00 0.00 C
|
| 29 |
+
ATOM 19 O ARG A 2 -4.012 -4.980 -4.052 1.00 0.00 O
|
| 30 |
+
ATOM 20 CB ARG A 2 -0.834 -5.379 -4.612 1.00 0.00 C
|
| 31 |
+
ATOM 21 CG ARG A 2 -0.743 -6.530 -3.622 1.00 0.00 C
|
| 32 |
+
ATOM 22 CD ARG A 2 0.590 -6.538 -2.887 1.00 0.00 C
|
| 33 |
+
ATOM 23 NE ARG A 2 1.682 -6.968 -3.755 1.00 0.00 N
|
| 34 |
+
ATOM 24 CZ ARG A 2 2.570 -7.909 -3.447 1.00 0.00 C
|
| 35 |
+
ATOM 25 NH1 ARG A 2 2.511 -8.541 -2.280 1.00 0.00 N
|
| 36 |
+
ATOM 26 NH2 ARG A 2 3.524 -8.222 -4.312 1.00 0.00 N
|
| 37 |
+
ATOM 27 H ARG A 2 -3.153 -3.543 -5.767 1.00 0.00 H
|
| 38 |
+
ATOM 28 HA ARG A 2 -1.990 -6.113 -6.261 1.00 0.00 H
|
| 39 |
+
ATOM 29 1HB ARG A 2 0.035 -5.425 -5.267 1.00 0.00 H
|
| 40 |
+
ATOM 30 2HB ARG A 2 -0.773 -4.445 -4.053 1.00 0.00 H
|
| 41 |
+
ATOM 31 1HG ARG A 2 -1.540 -6.439 -2.884 1.00 0.00 H
|
| 42 |
+
ATOM 32 2HG ARG A 2 -0.847 -7.477 -4.154 1.00 0.00 H
|
| 43 |
+
ATOM 33 1HD ARG A 2 0.813 -5.534 -2.527 1.00 0.00 H
|
| 44 |
+
ATOM 34 2HD ARG A 2 0.535 -7.222 -2.041 1.00 0.00 H
|
| 45 |
+
ATOM 35 HE ARG A 2 1.771 -6.518 -4.657 1.00 0.00 H
|
| 46 |
+
ATOM 36 1HH1 ARG A 2 1.786 -8.309 -1.616 1.00 0.00 H
|
| 47 |
+
ATOM 37 2HH1 ARG A 2 3.191 -9.254 -2.057 1.00 0.00 H
|
| 48 |
+
ATOM 38 1HH2 ARG A 2 3.575 -7.746 -5.202 1.00 0.00 H
|
| 49 |
+
ATOM 39 2HH2 ARG A 2 4.200 -8.935 -4.082 1.00 0.00 H
|
| 50 |
+
ATOM 40 N ILE A 3 -3.275 -7.151 -4.523 1.00 0.00 N
|
| 51 |
+
ATOM 41 CA ILE A 3 -4.314 -7.790 -3.723 1.00 0.00 C
|
| 52 |
+
ATOM 42 C ILE A 3 -3.692 -8.416 -2.476 1.00 0.00 C
|
| 53 |
+
ATOM 43 O ILE A 3 -2.698 -9.140 -2.567 1.00 0.00 O
|
| 54 |
+
ATOM 44 CB ILE A 3 -5.076 -8.861 -4.536 1.00 0.00 C
|
| 55 |
+
ATOM 45 CG1 ILE A 3 -5.775 -8.219 -5.740 1.00 0.00 C
|
| 56 |
+
ATOM 46 CG2 ILE A 3 -6.082 -9.599 -3.648 1.00 0.00 C
|
| 57 |
+
ATOM 47 CD1 ILE A 3 -6.079 -9.193 -6.870 1.00 0.00 C
|
| 58 |
+
ATOM 48 H ILE A 3 -2.584 -7.727 -4.982 1.00 0.00 H
|
| 59 |
+
ATOM 49 HA ILE A 3 -5.028 -7.028 -3.412 1.00 0.00 H
|
| 60 |
+
ATOM 50 HB ILE A 3 -4.367 -9.583 -4.941 1.00 0.00 H
|
| 61 |
+
ATOM 51 1HG1 ILE A 3 -6.713 -7.768 -5.418 1.00 0.00 H
|
| 62 |
+
ATOM 52 2HG1 ILE A 3 -5.150 -7.420 -6.140 1.00 0.00 H
|
| 63 |
+
ATOM 53 1HG2 ILE A 3 -6.608 -10.348 -4.239 1.00 0.00 H
|
| 64 |
+
ATOM 54 2HG2 ILE A 3 -5.555 -10.088 -2.830 1.00 0.00 H
|
| 65 |
+
ATOM 55 3HG2 ILE A 3 -6.801 -8.887 -3.242 1.00 0.00 H
|
| 66 |
+
ATOM 56 1HD1 ILE A 3 -6.573 -8.663 -7.685 1.00 0.00 H
|
| 67 |
+
ATOM 57 2HD1 ILE A 3 -5.149 -9.631 -7.233 1.00 0.00 H
|
| 68 |
+
ATOM 58 3HD1 ILE A 3 -6.733 -9.983 -6.503 1.00 0.00 H
|
| 69 |
+
ATOM 59 N SER A 4 -4.346 -7.989 -1.340 1.00 0.00 N
|
| 70 |
+
ATOM 60 CA SER A 4 -4.124 -8.779 -0.133 1.00 0.00 C
|
| 71 |
+
ATOM 61 C SER A 4 -5.352 -8.762 0.772 1.00 0.00 C
|
| 72 |
+
ATOM 62 O SER A 4 -6.075 -7.765 0.828 1.00 0.00 O
|
| 73 |
+
ATOM 63 CB SER A 4 -2.908 -8.257 0.634 1.00 0.00 C
|
| 74 |
+
ATOM 64 OG SER A 4 -2.773 -8.923 1.877 1.00 0.00 O
|
| 75 |
+
ATOM 65 H SER A 4 -4.953 -7.183 -1.296 1.00 0.00 H
|
| 76 |
+
ATOM 66 HA SER A 4 -3.934 -9.812 -0.426 1.00 0.00 H
|
| 77 |
+
ATOM 67 1HB SER A 4 -2.009 -8.407 0.036 1.00 0.00 H
|
| 78 |
+
ATOM 68 2HB SER A 4 -3.015 -7.186 0.800 1.00 0.00 H
|
| 79 |
+
ATOM 69 HG SER A 4 -3.499 -9.549 1.922 1.00 0.00 H
|
| 80 |
+
ATOM 70 N TRP A 5 -5.569 -9.779 1.244 1.00 0.00 N
|
| 81 |
+
ATOM 71 CA TRP A 5 -6.727 -9.858 2.129 1.00 0.00 C
|
| 82 |
+
ATOM 72 C TRP A 5 -6.638 -8.811 3.235 1.00 0.00 C
|
| 83 |
+
ATOM 73 O TRP A 5 -5.607 -8.686 3.899 1.00 0.00 O
|
| 84 |
+
ATOM 74 CB TRP A 5 -6.842 -11.256 2.741 1.00 0.00 C
|
| 85 |
+
ATOM 75 CG TRP A 5 -8.206 -11.576 3.276 1.00 0.00 C
|
| 86 |
+
ATOM 76 CD1 TRP A 5 -9.257 -12.114 2.586 1.00 0.00 C
|
| 87 |
+
ATOM 77 CD2 TRP A 5 -8.668 -11.373 4.615 1.00 0.00 C
|
| 88 |
+
ATOM 78 NE1 TRP A 5 -10.344 -12.258 3.416 1.00 0.00 N
|
| 89 |
+
ATOM 79 CE2 TRP A 5 -10.009 -11.811 4.666 1.00 0.00 C
|
| 90 |
+
ATOM 80 CE3 TRP A 5 -8.076 -10.863 5.779 1.00 0.00 C
|
| 91 |
+
ATOM 81 CZ2 TRP A 5 -10.770 -11.754 5.836 1.00 0.00 C
|
| 92 |
+
ATOM 82 CZ3 TRP A 5 -8.834 -10.807 6.942 1.00 0.00 C
|
| 93 |
+
ATOM 83 CH2 TRP A 5 -10.167 -11.251 6.960 1.00 0.00 C
|
| 94 |
+
ATOM 84 H TRP A 5 -5.014 -10.608 1.085 1.00 0.00 H
|
| 95 |
+
ATOM 85 HA TRP A 5 -7.624 -9.660 1.543 1.00 0.00 H
|
| 96 |
+
ATOM 86 1HB TRP A 5 -6.589 -12.004 1.990 1.00 0.00 H
|
| 97 |
+
ATOM 87 2HB TRP A 5 -6.126 -11.356 3.557 1.00 0.00 H
|
| 98 |
+
ATOM 88 HD1 TRP A 5 -9.236 -12.388 1.533 1.00 0.00 H
|
| 99 |
+
ATOM 89 HE1 TRP A 5 -11.243 -12.632 3.148 1.00 0.00 H
|
| 100 |
+
ATOM 90 HE3 TRP A 5 -7.042 -10.520 5.772 1.00 0.00 H
|
| 101 |
+
ATOM 91 HZ2 TRP A 5 -11.805 -12.094 5.871 1.00 0.00 H
|
| 102 |
+
ATOM 92 HZ3 TRP A 5 -8.367 -10.408 7.843 1.00 0.00 H
|
| 103 |
+
ATOM 93 HH2 TRP A 5 -10.733 -11.192 7.890 1.00 0.00 H
|
| 104 |
+
ATOM 94 N PRO A 6 -7.624 -8.088 3.598 1.00 0.00 N
|
| 105 |
+
ATOM 95 CA PRO A 6 -8.803 -7.889 2.752 1.00 0.00 C
|
| 106 |
+
ATOM 96 C PRO A 6 -8.715 -6.621 1.906 1.00 0.00 C
|
| 107 |
+
ATOM 97 O PRO A 6 -9.727 -6.157 1.375 1.00 0.00 O
|
| 108 |
+
ATOM 98 CB PRO A 6 -9.950 -7.793 3.762 1.00 0.00 C
|
| 109 |
+
ATOM 99 CG PRO A 6 -9.345 -7.150 4.967 1.00 0.00 C
|
| 110 |
+
ATOM 100 CD PRO A 6 -7.854 -7.320 4.901 1.00 0.00 C
|
| 111 |
+
ATOM 101 HA PRO A 6 -8.930 -8.764 2.097 1.00 0.00 H
|
| 112 |
+
ATOM 102 1HB PRO A 6 -10.776 -7.202 3.339 1.00 0.00 H
|
| 113 |
+
ATOM 103 2HB PRO A 6 -10.349 -8.796 3.975 1.00 0.00 H
|
| 114 |
+
ATOM 104 1HG PRO A 6 -9.611 -6.083 5.002 1.00 0.00 H
|
| 115 |
+
ATOM 105 2HG PRO A 6 -9.746 -7.608 5.883 1.00 0.00 H
|
| 116 |
+
ATOM 106 1HD PRO A 6 -7.373 -6.331 4.871 1.00 0.00 H
|
| 117 |
+
ATOM 107 2HD PRO A 6 -7.511 -7.892 5.775 1.00 0.00 H
|
| 118 |
+
ATOM 108 N TYR A 7 -7.485 -6.074 1.684 1.00 0.00 N
|
| 119 |
+
ATOM 109 CA TYR A 7 -7.377 -4.800 0.983 1.00 0.00 C
|
| 120 |
+
ATOM 110 C TYR A 7 -6.985 -5.010 -0.474 1.00 0.00 C
|
| 121 |
+
ATOM 111 O TYR A 7 -6.288 -5.972 -0.804 1.00 0.00 O
|
| 122 |
+
ATOM 112 CB TYR A 7 -6.355 -3.891 1.673 1.00 0.00 C
|
| 123 |
+
ATOM 113 CG TYR A 7 -6.670 -3.613 3.123 1.00 0.00 C
|
| 124 |
+
ATOM 114 CD1 TYR A 7 -7.635 -2.672 3.478 1.00 0.00 C
|
| 125 |
+
ATOM 115 CD2 TYR A 7 -6.005 -4.289 4.140 1.00 0.00 C
|
| 126 |
+
ATOM 116 CE1 TYR A 7 -7.928 -2.411 4.812 1.00 0.00 C
|
| 127 |
+
ATOM 117 CE2 TYR A 7 -6.289 -4.035 5.478 1.00 0.00 C
|
| 128 |
+
ATOM 118 CZ TYR A 7 -7.251 -3.097 5.803 1.00 0.00 C
|
| 129 |
+
ATOM 119 OH TYR A 7 -7.537 -2.842 7.126 1.00 0.00 O
|
| 130 |
+
ATOM 120 H TYR A 7 -6.643 -6.536 1.997 1.00 0.00 H
|
| 131 |
+
ATOM 121 HA TYR A 7 -8.350 -4.309 1.006 1.00 0.00 H
|
| 132 |
+
ATOM 122 1HB TYR A 7 -5.366 -4.349 1.621 1.00 0.00 H
|
| 133 |
+
ATOM 123 2HB TYR A 7 -6.302 -2.938 1.147 1.00 0.00 H
|
| 134 |
+
ATOM 124 HD1 TYR A 7 -8.175 -2.126 2.704 1.00 0.00 H
|
| 135 |
+
ATOM 125 HD2 TYR A 7 -5.246 -5.032 3.895 1.00 0.00 H
|
| 136 |
+
ATOM 126 HE1 TYR A 7 -8.686 -1.671 5.069 1.00 0.00 H
|
| 137 |
+
ATOM 127 HE2 TYR A 7 -5.754 -4.573 6.261 1.00 0.00 H
|
| 138 |
+
ATOM 128 HH TYR A 7 -6.985 -3.395 7.684 1.00 0.00 H
|
| 139 |
+
ATOM 129 N ILE A 8 -7.695 -4.174 -1.150 1.00 0.00 N
|
| 140 |
+
ATOM 130 CA ILE A 8 -7.477 -4.154 -2.592 1.00 0.00 C
|
| 141 |
+
ATOM 131 C ILE A 8 -7.048 -2.755 -3.030 1.00 0.00 C
|
| 142 |
+
ATOM 132 O ILE A 8 -7.762 -1.777 -2.794 1.00 0.00 O
|
| 143 |
+
ATOM 133 CB ILE A 8 -8.744 -4.591 -3.362 1.00 0.00 C
|
| 144 |
+
ATOM 134 CG1 ILE A 8 -9.054 -6.066 -3.085 1.00 0.00 C
|
| 145 |
+
ATOM 135 CG2 ILE A 8 -8.577 -4.339 -4.863 1.00 0.00 C
|
| 146 |
+
ATOM 136 CD1 ILE A 8 -10.541 -6.379 -2.991 1.00 0.00 C
|
| 147 |
+
ATOM 137 H ILE A 8 -8.377 -3.548 -0.747 1.00 0.00 H
|
| 148 |
+
ATOM 138 HA ILE A 8 -6.677 -4.854 -2.830 1.00 0.00 H
|
| 149 |
+
ATOM 139 HB ILE A 8 -9.602 -4.023 -3.003 1.00 0.00 H
|
| 150 |
+
ATOM 140 1HG1 ILE A 8 -8.626 -6.682 -3.875 1.00 0.00 H
|
| 151 |
+
ATOM 141 2HG1 ILE A 8 -8.585 -6.367 -2.148 1.00 0.00 H
|
| 152 |
+
ATOM 142 1HG2 ILE A 8 -9.479 -4.654 -5.387 1.00 0.00 H
|
| 153 |
+
ATOM 143 2HG2 ILE A 8 -8.408 -3.277 -5.037 1.00 0.00 H
|
| 154 |
+
ATOM 144 3HG2 ILE A 8 -7.724 -4.907 -5.235 1.00 0.00 H
|
| 155 |
+
ATOM 145 1HD1 ILE A 8 -10.677 -7.442 -2.793 1.00 0.00 H
|
| 156 |
+
ATOM 146 2HD1 ILE A 8 -10.985 -5.799 -2.181 1.00 0.00 H
|
| 157 |
+
ATOM 147 3HD1 ILE A 8 -11.027 -6.121 -3.931 1.00 0.00 H
|
| 158 |
+
ATOM 148 N THR A 9 -5.850 -2.844 -3.500 1.00 0.00 N
|
| 159 |
+
ATOM 149 CA THR A 9 -5.501 -1.598 -4.173 1.00 0.00 C
|
| 160 |
+
ATOM 150 C THR A 9 -5.103 -1.860 -5.623 1.00 0.00 C
|
| 161 |
+
ATOM 151 O THR A 9 -4.756 -2.987 -5.983 1.00 0.00 O
|
| 162 |
+
ATOM 152 CB THR A 9 -4.353 -0.873 -3.446 1.00 0.00 C
|
| 163 |
+
ATOM 153 OG1 THR A 9 -3.222 -1.750 -3.358 1.00 0.00 O
|
| 164 |
+
ATOM 154 CG2 THR A 9 -4.769 -0.456 -2.039 1.00 0.00 C
|
| 165 |
+
ATOM 155 H THR A 9 -5.174 -3.593 -3.471 1.00 0.00 H
|
| 166 |
+
ATOM 156 HA THR A 9 -6.375 -0.946 -4.168 1.00 0.00 H
|
| 167 |
+
ATOM 157 HB THR A 9 -4.071 0.017 -4.008 1.00 0.00 H
|
| 168 |
+
ATOM 158 HG1 THR A 9 -3.436 -2.590 -3.772 1.00 0.00 H
|
| 169 |
+
ATOM 159 1HG2 THR A 9 -3.939 0.054 -1.550 1.00 0.00 H
|
| 170 |
+
ATOM 160 2HG2 THR A 9 -5.625 0.216 -2.097 1.00 0.00 H
|
| 171 |
+
ATOM 161 3HG2 THR A 9 -5.041 -1.340 -1.463 1.00 0.00 H
|
| 172 |
+
ATOM 162 N PRO A 10 -5.178 -0.873 -6.471 1.00 0.00 N
|
| 173 |
+
ATOM 163 CA PRO A 10 -4.938 -1.080 -7.900 1.00 0.00 C
|
| 174 |
+
ATOM 164 C PRO A 10 -3.626 -1.812 -8.178 1.00 0.00 C
|
| 175 |
+
ATOM 165 O PRO A 10 -3.354 -2.209 -9.311 1.00 0.00 O
|
| 176 |
+
ATOM 166 CB PRO A 10 -4.898 0.343 -8.461 1.00 0.00 C
|
| 177 |
+
ATOM 167 CG PRO A 10 -4.885 1.228 -7.257 1.00 0.00 C
|
| 178 |
+
ATOM 168 CD PRO A 10 -5.231 0.400 -6.053 1.00 0.00 C
|
| 179 |
+
ATOM 169 HA PRO A 10 -5.778 -1.646 -8.330 1.00 0.00 H
|
| 180 |
+
ATOM 170 1HB PRO A 10 -4.005 0.474 -9.090 1.00 0.00 H
|
| 181 |
+
ATOM 171 2HB PRO A 10 -5.773 0.519 -9.104 1.00 0.00 H
|
| 182 |
+
ATOM 172 1HG PRO A 10 -3.894 1.691 -7.136 1.00 0.00 H
|
| 183 |
+
ATOM 173 2HG PRO A 10 -5.606 2.049 -7.381 1.00 0.00 H
|
| 184 |
+
ATOM 174 1HD PRO A 10 -4.491 0.579 -5.259 1.00 0.00 H
|
| 185 |
+
ATOM 175 2HD PRO A 10 -6.242 0.661 -5.706 1.00 0.00 H
|
| 186 |
+
TER
|
| 187 |
+
score 100.119
|
| 188 |
+
silent_score 100.119
|
| 189 |
+
time 0
|
| 190 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_145_0001.pdb
ADDED
|
@@ -0,0 +1,162 @@
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|
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|
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|
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|
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|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N TYR A 1 C ASN A 10 1.31
|
| 11 |
+
ATOM 1 N TYR A 1 4.152 -17.961 1.216 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA TYR A 1 3.737 -17.103 2.320 1.00 0.00 C
|
| 13 |
+
ATOM 3 C TYR A 1 3.672 -17.887 3.626 1.00 0.00 C
|
| 14 |
+
ATOM 4 O TYR A 1 2.705 -18.603 3.884 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB TYR A 1 2.375 -16.468 2.024 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG TYR A 1 1.922 -15.484 3.076 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD1 TYR A 1 0.933 -15.824 3.996 1.00 0.00 C
|
| 18 |
+
ATOM 8 CD2 TYR A 1 2.482 -14.214 3.151 1.00 0.00 C
|
| 19 |
+
ATOM 9 CE1 TYR A 1 0.512 -14.920 4.966 1.00 0.00 C
|
| 20 |
+
ATOM 10 CE2 TYR A 1 2.069 -13.301 4.116 1.00 0.00 C
|
| 21 |
+
ATOM 11 CZ TYR A 1 1.085 -13.663 5.018 1.00 0.00 C
|
| 22 |
+
ATOM 12 OH TYR A 1 0.672 -12.764 5.976 1.00 0.00 O
|
| 23 |
+
ATOM 13 H TYR A 1 3.448 -18.445 0.678 1.00 0.00 H
|
| 24 |
+
ATOM 14 HA TYR A 1 4.474 -16.308 2.436 1.00 0.00 H
|
| 25 |
+
ATOM 15 1HB TYR A 1 2.416 -15.948 1.066 1.00 0.00 H
|
| 26 |
+
ATOM 16 2HB TYR A 1 1.620 -17.249 1.940 1.00 0.00 H
|
| 27 |
+
ATOM 17 HD1 TYR A 1 0.475 -16.813 3.964 1.00 0.00 H
|
| 28 |
+
ATOM 18 HD2 TYR A 1 3.258 -13.918 2.445 1.00 0.00 H
|
| 29 |
+
ATOM 19 HE1 TYR A 1 -0.263 -15.205 5.677 1.00 0.00 H
|
| 30 |
+
ATOM 20 HE2 TYR A 1 2.520 -12.309 4.156 1.00 0.00 H
|
| 31 |
+
ATOM 21 HH TYR A 1 1.163 -11.945 5.878 1.00 0.00 H
|
| 32 |
+
ATOM 22 N THR A 2 4.736 -17.786 4.546 1.00 0.00 N
|
| 33 |
+
ATOM 23 CA THR A 2 4.644 -18.243 5.928 1.00 0.00 C
|
| 34 |
+
ATOM 24 C THR A 2 4.594 -17.057 6.887 1.00 0.00 C
|
| 35 |
+
ATOM 25 O THR A 2 5.474 -16.195 6.863 1.00 0.00 O
|
| 36 |
+
ATOM 26 CB THR A 2 5.830 -19.154 6.296 1.00 0.00 C
|
| 37 |
+
ATOM 27 OG1 THR A 2 6.041 -20.102 5.242 1.00 0.00 O
|
| 38 |
+
ATOM 28 CG2 THR A 2 5.564 -19.906 7.595 1.00 0.00 C
|
| 39 |
+
ATOM 29 H THR A 2 5.599 -17.375 4.220 1.00 0.00 H
|
| 40 |
+
ATOM 30 HA THR A 2 3.724 -18.817 6.042 1.00 0.00 H
|
| 41 |
+
ATOM 31 HB THR A 2 6.729 -18.550 6.417 1.00 0.00 H
|
| 42 |
+
ATOM 32 HG1 THR A 2 5.396 -19.955 4.546 1.00 0.00 H
|
| 43 |
+
ATOM 33 1HG2 THR A 2 6.418 -20.541 7.829 1.00 0.00 H
|
| 44 |
+
ATOM 34 2HG2 THR A 2 5.409 -19.192 8.404 1.00 0.00 H
|
| 45 |
+
ATOM 35 3HG2 THR A 2 4.674 -20.524 7.482 1.00 0.00 H
|
| 46 |
+
ATOM 36 N PRO A 3 3.602 -16.779 7.431 1.00 0.00 N
|
| 47 |
+
ATOM 37 CA PRO A 3 3.544 -15.660 8.375 1.00 0.00 C
|
| 48 |
+
ATOM 38 C PRO A 3 4.699 -15.670 9.374 1.00 0.00 C
|
| 49 |
+
ATOM 39 O PRO A 3 5.045 -16.725 9.912 1.00 0.00 O
|
| 50 |
+
ATOM 40 CB PRO A 3 2.205 -15.869 9.087 1.00 0.00 C
|
| 51 |
+
ATOM 41 CG PRO A 3 1.562 -17.009 8.365 1.00 0.00 C
|
| 52 |
+
ATOM 42 CD PRO A 3 2.551 -17.572 7.386 1.00 0.00 C
|
| 53 |
+
ATOM 43 HA PRO A 3 3.546 -14.713 7.815 1.00 0.00 H
|
| 54 |
+
ATOM 44 1HB PRO A 3 2.375 -16.087 10.152 1.00 0.00 H
|
| 55 |
+
ATOM 45 2HB PRO A 3 1.606 -14.948 9.039 1.00 0.00 H
|
| 56 |
+
ATOM 46 1HG PRO A 3 1.244 -17.781 9.081 1.00 0.00 H
|
| 57 |
+
ATOM 47 2HG PRO A 3 0.656 -16.666 7.845 1.00 0.00 H
|
| 58 |
+
ATOM 48 1HD PRO A 3 2.830 -18.592 7.691 1.00 0.00 H
|
| 59 |
+
ATOM 49 2HD PRO A 3 2.109 -17.575 6.379 1.00 0.00 H
|
| 60 |
+
ATOM 50 N GLY A 4 5.453 -14.708 9.191 1.00 0.00 N
|
| 61 |
+
ATOM 51 CA GLY A 4 6.598 -14.620 10.084 1.00 0.00 C
|
| 62 |
+
ATOM 52 C GLY A 4 7.915 -14.921 9.395 1.00 0.00 C
|
| 63 |
+
ATOM 53 O GLY A 4 8.982 -14.790 10.000 1.00 0.00 O
|
| 64 |
+
ATOM 54 H GLY A 4 5.327 -14.001 8.481 1.00 0.00 H
|
| 65 |
+
ATOM 55 1HA GLY A 4 6.649 -13.619 10.513 1.00 0.00 H
|
| 66 |
+
ATOM 56 2HA GLY A 4 6.469 -15.318 10.911 1.00 0.00 H
|
| 67 |
+
ATOM 57 N VAL A 5 7.896 -15.498 8.311 1.00 0.00 N
|
| 68 |
+
ATOM 58 CA VAL A 5 9.063 -15.820 7.496 1.00 0.00 C
|
| 69 |
+
ATOM 59 C VAL A 5 8.890 -15.243 6.093 1.00 0.00 C
|
| 70 |
+
ATOM 60 O VAL A 5 7.828 -15.386 5.483 1.00 0.00 O
|
| 71 |
+
ATOM 61 CB VAL A 5 9.298 -17.346 7.420 1.00 0.00 C
|
| 72 |
+
ATOM 62 CG1 VAL A 5 10.561 -17.658 6.619 1.00 0.00 C
|
| 73 |
+
ATOM 63 CG2 VAL A 5 9.391 -17.942 8.823 1.00 0.00 C
|
| 74 |
+
ATOM 64 H VAL A 5 6.978 -15.760 7.981 1.00 0.00 H
|
| 75 |
+
ATOM 65 HA VAL A 5 9.941 -15.364 7.954 1.00 0.00 H
|
| 76 |
+
ATOM 66 HB VAL A 5 8.465 -17.807 6.888 1.00 0.00 H
|
| 77 |
+
ATOM 67 1HG1 VAL A 5 10.708 -18.738 6.577 1.00 0.00 H
|
| 78 |
+
ATOM 68 2HG1 VAL A 5 10.456 -17.267 5.607 1.00 0.00 H
|
| 79 |
+
ATOM 69 3HG1 VAL A 5 11.421 -17.194 7.101 1.00 0.00 H
|
| 80 |
+
ATOM 70 1HG2 VAL A 5 9.556 -19.017 8.751 1.00 0.00 H
|
| 81 |
+
ATOM 71 2HG2 VAL A 5 10.221 -17.482 9.359 1.00 0.00 H
|
| 82 |
+
ATOM 72 3HG2 VAL A 5 8.462 -17.753 9.361 1.00 0.00 H
|
| 83 |
+
ATOM 73 N ILE A 6 9.860 -14.322 5.565 1.00 0.00 N
|
| 84 |
+
ATOM 74 CA ILE A 6 9.832 -13.775 4.213 1.00 0.00 C
|
| 85 |
+
ATOM 75 C ILE A 6 10.325 -14.827 3.221 1.00 0.00 C
|
| 86 |
+
ATOM 76 O ILE A 6 11.463 -15.293 3.316 1.00 0.00 O
|
| 87 |
+
ATOM 77 CB ILE A 6 10.687 -12.493 4.104 1.00 0.00 C
|
| 88 |
+
ATOM 78 CG1 ILE A 6 10.190 -11.434 5.094 1.00 0.00 C
|
| 89 |
+
ATOM 79 CG2 ILE A 6 10.670 -11.953 2.671 1.00 0.00 C
|
| 90 |
+
ATOM 80 CD1 ILE A 6 11.220 -10.363 5.424 1.00 0.00 C
|
| 91 |
+
ATOM 81 H ILE A 6 10.604 -14.048 6.191 1.00 0.00 H
|
| 92 |
+
ATOM 82 HA ILE A 6 8.803 -13.519 3.965 1.00 0.00 H
|
| 93 |
+
ATOM 83 HB ILE A 6 11.716 -12.717 4.384 1.00 0.00 H
|
| 94 |
+
ATOM 84 1HG1 ILE A 6 9.307 -10.942 4.688 1.00 0.00 H
|
| 95 |
+
ATOM 85 2HG1 ILE A 6 9.894 -11.917 6.026 1.00 0.00 H
|
| 96 |
+
ATOM 86 1HG2 ILE A 6 11.277 -11.050 2.615 1.00 0.00 H
|
| 97 |
+
ATOM 87 2HG2 ILE A 6 11.075 -12.704 1.994 1.00 0.00 H
|
| 98 |
+
ATOM 88 3HG2 ILE A 6 9.645 -11.719 2.382 1.00 0.00 H
|
| 99 |
+
ATOM 89 1HD1 ILE A 6 10.792 -9.652 6.131 1.00 0.00 H
|
| 100 |
+
ATOM 90 2HD1 ILE A 6 12.101 -10.829 5.867 1.00 0.00 H
|
| 101 |
+
ATOM 91 3HD1 ILE A 6 11.506 -9.840 4.512 1.00 0.00 H
|
| 102 |
+
ATOM 92 N ASP A 7 9.406 -15.568 2.699 1.00 0.00 N
|
| 103 |
+
ATOM 93 CA ASP A 7 9.790 -16.348 1.526 1.00 0.00 C
|
| 104 |
+
ATOM 94 C ASP A 7 8.958 -15.954 0.308 1.00 0.00 C
|
| 105 |
+
ATOM 95 O ASP A 7 7.727 -16.006 0.347 1.00 0.00 O
|
| 106 |
+
ATOM 96 CB ASP A 7 9.640 -17.845 1.804 1.00 0.00 C
|
| 107 |
+
ATOM 97 CG ASP A 7 10.158 -18.713 0.671 1.00 0.00 C
|
| 108 |
+
ATOM 98 OD1 ASP A 7 9.961 -18.356 -0.511 1.00 0.00 O
|
| 109 |
+
ATOM 99 OD2 ASP A 7 10.767 -19.765 0.962 1.00 0.00 O
|
| 110 |
+
ATOM 100 H ASP A 7 8.461 -15.637 3.048 1.00 0.00 H
|
| 111 |
+
ATOM 101 HA ASP A 7 10.836 -16.139 1.299 1.00 0.00 H
|
| 112 |
+
ATOM 102 1HB ASP A 7 10.181 -18.102 2.715 1.00 0.00 H
|
| 113 |
+
ATOM 103 2HB ASP A 7 8.588 -18.081 1.970 1.00 0.00 H
|
| 114 |
+
ATOM 104 N GLU A 8 9.500 -15.347 -0.747 1.00 0.00 N
|
| 115 |
+
ATOM 105 CA GLU A 8 8.898 -14.742 -1.931 1.00 0.00 C
|
| 116 |
+
ATOM 106 C GLU A 8 8.155 -15.782 -2.765 1.00 0.00 C
|
| 117 |
+
ATOM 107 O GLU A 8 7.353 -15.432 -3.633 1.00 0.00 O
|
| 118 |
+
ATOM 108 CB GLU A 8 9.964 -14.050 -2.783 1.00 0.00 C
|
| 119 |
+
ATOM 109 CG GLU A 8 10.573 -12.820 -2.125 1.00 0.00 C
|
| 120 |
+
ATOM 110 CD GLU A 8 11.513 -12.052 -3.042 1.00 0.00 C
|
| 121 |
+
ATOM 111 OE1 GLU A 8 11.276 -10.847 -3.282 1.00 0.00 O
|
| 122 |
+
ATOM 112 OE2 GLU A 8 12.493 -12.662 -3.524 1.00 0.00 O
|
| 123 |
+
ATOM 113 H GLU A 8 10.505 -15.338 -0.647 1.00 0.00 H
|
| 124 |
+
ATOM 114 HA GLU A 8 8.173 -13.995 -1.607 1.00 0.00 H
|
| 125 |
+
ATOM 115 1HB GLU A 8 10.768 -14.753 -3.001 1.00 0.00 H
|
| 126 |
+
ATOM 116 2HB GLU A 8 9.528 -13.746 -3.735 1.00 0.00 H
|
| 127 |
+
ATOM 117 1HG GLU A 8 9.770 -12.153 -1.811 1.00 0.00 H
|
| 128 |
+
ATOM 118 2HG GLU A 8 11.119 -13.130 -1.235 1.00 0.00 H
|
| 129 |
+
ATOM 119 N GLU A 9 8.237 -16.951 -2.527 1.00 0.00 N
|
| 130 |
+
ATOM 120 CA GLU A 9 7.509 -17.997 -3.239 1.00 0.00 C
|
| 131 |
+
ATOM 121 C GLU A 9 6.420 -18.607 -2.361 1.00 0.00 C
|
| 132 |
+
ATOM 122 O GLU A 9 5.497 -19.250 -2.865 1.00 0.00 O
|
| 133 |
+
ATOM 123 CB GLU A 9 8.470 -19.088 -3.719 1.00 0.00 C
|
| 134 |
+
ATOM 124 CG GLU A 9 9.489 -18.605 -4.740 1.00 0.00 C
|
| 135 |
+
ATOM 125 CD GLU A 9 10.441 -19.697 -5.202 1.00 0.00 C
|
| 136 |
+
ATOM 126 OE1 GLU A 9 10.267 -20.218 -6.327 1.00 0.00 O
|
| 137 |
+
ATOM 127 OE2 GLU A 9 11.367 -20.036 -4.431 1.00 0.00 O
|
| 138 |
+
ATOM 128 H GLU A 9 8.860 -17.210 -1.776 1.00 0.00 H
|
| 139 |
+
ATOM 129 HA GLU A 9 7.026 -17.551 -4.109 1.00 0.00 H
|
| 140 |
+
ATOM 130 1HB GLU A 9 9.012 -19.497 -2.866 1.00 0.00 H
|
| 141 |
+
ATOM 131 2HB GLU A 9 7.901 -19.903 -4.167 1.00 0.00 H
|
| 142 |
+
ATOM 132 1HG GLU A 9 8.960 -18.214 -5.609 1.00 0.00 H
|
| 143 |
+
ATOM 133 2HG GLU A 9 10.067 -17.791 -4.304 1.00 0.00 H
|
| 144 |
+
ATOM 134 N ASN A 10 6.699 -18.386 -1.111 1.00 0.00 N
|
| 145 |
+
ATOM 135 CA ASN A 10 5.750 -18.986 -0.179 1.00 0.00 C
|
| 146 |
+
ATOM 136 C ASN A 10 5.443 -18.051 0.987 1.00 0.00 C
|
| 147 |
+
ATOM 137 O ASN A 10 6.350 -17.482 1.595 1.00 0.00 O
|
| 148 |
+
ATOM 138 CB ASN A 10 6.279 -20.325 0.340 1.00 0.00 C
|
| 149 |
+
ATOM 139 CG ASN A 10 6.212 -21.423 -0.703 1.00 0.00 C
|
| 150 |
+
ATOM 140 OD1 ASN A 10 5.270 -21.484 -1.498 1.00 0.00 O
|
| 151 |
+
ATOM 141 ND2 ASN A 10 7.211 -22.297 -0.710 1.00 0.00 N
|
| 152 |
+
ATOM 142 H ASN A 10 7.480 -17.859 -0.747 1.00 0.00 H
|
| 153 |
+
ATOM 143 HA ASN A 10 4.812 -19.164 -0.707 1.00 0.00 H
|
| 154 |
+
ATOM 144 1HB ASN A 10 7.315 -20.208 0.661 1.00 0.00 H
|
| 155 |
+
ATOM 145 2HB ASN A 10 5.700 -20.632 1.211 1.00 0.00 H
|
| 156 |
+
ATOM 146 1HD2 ASN A 10 7.219 -23.043 -1.377 1.00 0.00 H
|
| 157 |
+
ATOM 147 2HD2 ASN A 10 7.956 -22.210 -0.049 1.00 0.00 H
|
| 158 |
+
TER
|
| 159 |
+
score 52.4
|
| 160 |
+
silent_score 52.4
|
| 161 |
+
time 0
|
| 162 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_146_0001.pdb
ADDED
|
@@ -0,0 +1,160 @@
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|
|
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|
|
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|
|
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|
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|
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|
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|
|
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|
|
|
|
|
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|
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|
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|
|
|
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|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N ARG A 1 C HIS A 10 1.36
|
| 11 |
+
ATOM 1 N ARG A 1 8.381 -10.655 10.834 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ARG A 1 9.614 -10.509 10.068 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ARG A 1 9.464 -11.099 8.671 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ARG A 1 9.078 -12.257 8.514 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ARG A 1 10.782 -11.177 10.797 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG ARG A 1 11.980 -10.264 11.007 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD ARG A 1 13.204 -11.039 11.478 1.00 0.00 C
|
| 18 |
+
ATOM 8 NE ARG A 1 13.248 -11.143 12.934 1.00 0.00 N
|
| 19 |
+
ATOM 9 CZ ARG A 1 14.129 -11.870 13.615 1.00 0.00 C
|
| 20 |
+
ATOM 10 NH1 ARG A 1 15.060 -12.575 12.983 1.00 0.00 N
|
| 21 |
+
ATOM 11 NH2 ARG A 1 14.079 -11.893 14.939 1.00 0.00 N
|
| 22 |
+
ATOM 12 H ARG A 1 8.211 -11.517 11.333 1.00 0.00 H
|
| 23 |
+
ATOM 13 HA ARG A 1 9.832 -9.446 9.963 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HB ARG A 1 10.449 -11.528 11.772 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HB ARG A 1 11.114 -12.048 10.231 1.00 0.00 H
|
| 26 |
+
ATOM 16 1HG ARG A 1 12.229 -9.768 10.068 1.00 0.00 H
|
| 27 |
+
ATOM 17 2HG ARG A 1 11.738 -9.514 11.761 1.00 0.00 H
|
| 28 |
+
ATOM 18 1HD ARG A 1 13.179 -12.046 11.063 1.00 0.00 H
|
| 29 |
+
ATOM 19 2HD ARG A 1 14.107 -10.531 11.143 1.00 0.00 H
|
| 30 |
+
ATOM 20 HE ARG A 1 12.559 -10.625 13.463 1.00 0.00 H
|
| 31 |
+
ATOM 21 1HH1 ARG A 1 15.105 -12.563 11.974 1.00 0.00 H
|
| 32 |
+
ATOM 22 2HH1 ARG A 1 15.723 -13.123 13.511 1.00 0.00 H
|
| 33 |
+
ATOM 23 1HH2 ARG A 1 13.373 -11.359 15.428 1.00 0.00 H
|
| 34 |
+
ATOM 24 2HH2 ARG A 1 14.746 -12.443 15.460 1.00 0.00 H
|
| 35 |
+
ATOM 25 N THR A 2 9.777 -10.273 7.701 1.00 0.00 N
|
| 36 |
+
ATOM 26 CA THR A 2 9.917 -10.777 6.339 1.00 0.00 C
|
| 37 |
+
ATOM 27 C THR A 2 11.375 -10.732 5.894 1.00 0.00 C
|
| 38 |
+
ATOM 28 O THR A 2 12.216 -10.126 6.562 1.00 0.00 O
|
| 39 |
+
ATOM 29 CB THR A 2 9.051 -9.970 5.354 1.00 0.00 C
|
| 40 |
+
ATOM 30 OG1 THR A 2 7.697 -9.952 5.821 1.00 0.00 O
|
| 41 |
+
ATOM 31 CG2 THR A 2 9.087 -10.586 3.959 1.00 0.00 C
|
| 42 |
+
ATOM 32 H THR A 2 9.924 -9.290 7.879 1.00 0.00 H
|
| 43 |
+
ATOM 33 HA THR A 2 9.582 -11.814 6.318 1.00 0.00 H
|
| 44 |
+
ATOM 34 HB THR A 2 9.422 -8.947 5.297 1.00 0.00 H
|
| 45 |
+
ATOM 35 HG1 THR A 2 7.636 -10.447 6.642 1.00 0.00 H
|
| 46 |
+
ATOM 36 1HG2 THR A 2 8.467 -9.996 3.284 1.00 0.00 H
|
| 47 |
+
ATOM 37 2HG2 THR A 2 10.113 -10.598 3.593 1.00 0.00 H
|
| 48 |
+
ATOM 38 3HG2 THR A 2 8.706 -11.606 4.002 1.00 0.00 H
|
| 49 |
+
ATOM 39 N ALA A 3 11.622 -11.378 4.902 1.00 0.00 N
|
| 50 |
+
ATOM 40 CA ALA A 3 12.945 -11.643 4.343 1.00 0.00 C
|
| 51 |
+
ATOM 41 C ALA A 3 13.737 -10.350 4.170 1.00 0.00 C
|
| 52 |
+
ATOM 42 O ALA A 3 14.948 -10.320 4.403 1.00 0.00 O
|
| 53 |
+
ATOM 43 CB ALA A 3 12.822 -12.370 3.006 1.00 0.00 C
|
| 54 |
+
ATOM 44 H ALA A 3 10.808 -11.757 4.440 1.00 0.00 H
|
| 55 |
+
ATOM 45 HA ALA A 3 13.487 -12.280 5.042 1.00 0.00 H
|
| 56 |
+
ATOM 46 1HB ALA A 3 13.817 -12.560 2.602 1.00 0.00 H
|
| 57 |
+
ATOM 47 2HB ALA A 3 12.303 -13.317 3.153 1.00 0.00 H
|
| 58 |
+
ATOM 48 3HB ALA A 3 12.259 -11.753 2.307 1.00 0.00 H
|
| 59 |
+
ATOM 49 N ALA A 4 13.238 -9.119 4.148 1.00 0.00 N
|
| 60 |
+
ATOM 50 CA ALA A 4 13.968 -7.883 3.878 1.00 0.00 C
|
| 61 |
+
ATOM 51 C ALA A 4 13.802 -6.887 5.022 1.00 0.00 C
|
| 62 |
+
ATOM 52 O ALA A 4 14.403 -5.811 5.009 1.00 0.00 O
|
| 63 |
+
ATOM 53 CB ALA A 4 13.498 -7.263 2.564 1.00 0.00 C
|
| 64 |
+
ATOM 54 H ALA A 4 12.248 -9.073 4.343 1.00 0.00 H
|
| 65 |
+
ATOM 55 HA ALA A 4 15.027 -8.127 3.794 1.00 0.00 H
|
| 66 |
+
ATOM 56 1HB ALA A 4 14.052 -6.343 2.377 1.00 0.00 H
|
| 67 |
+
ATOM 57 2HB ALA A 4 13.673 -7.964 1.748 1.00 0.00 H
|
| 68 |
+
ATOM 58 3HB ALA A 4 12.434 -7.039 2.628 1.00 0.00 H
|
| 69 |
+
ATOM 59 N GLY A 5 13.452 -7.417 6.051 1.00 0.00 N
|
| 70 |
+
ATOM 60 CA GLY A 5 13.345 -6.468 7.147 1.00 0.00 C
|
| 71 |
+
ATOM 61 C GLY A 5 12.436 -6.945 8.264 1.00 0.00 C
|
| 72 |
+
ATOM 62 O GLY A 5 12.218 -8.148 8.423 1.00 0.00 O
|
| 73 |
+
ATOM 63 H GLY A 5 13.239 -8.390 6.220 1.00 0.00 H
|
| 74 |
+
ATOM 64 1HA GLY A 5 14.335 -6.277 7.561 1.00 0.00 H
|
| 75 |
+
ATOM 65 2HA GLY A 5 12.966 -5.519 6.770 1.00 0.00 H
|
| 76 |
+
ATOM 66 N TRP A 6 12.210 -5.945 9.106 1.00 0.00 N
|
| 77 |
+
ATOM 67 CA TRP A 6 11.329 -6.165 10.248 1.00 0.00 C
|
| 78 |
+
ATOM 68 C TRP A 6 10.149 -5.200 10.219 1.00 0.00 C
|
| 79 |
+
ATOM 69 O TRP A 6 10.309 -4.024 9.886 1.00 0.00 O
|
| 80 |
+
ATOM 70 CB TRP A 6 12.101 -6.008 11.561 1.00 0.00 C
|
| 81 |
+
ATOM 71 CG TRP A 6 13.022 -7.151 11.867 1.00 0.00 C
|
| 82 |
+
ATOM 72 CD1 TRP A 6 14.298 -7.326 11.408 1.00 0.00 C
|
| 83 |
+
ATOM 73 CD2 TRP A 6 12.735 -8.281 12.696 1.00 0.00 C
|
| 84 |
+
ATOM 74 NE1 TRP A 6 14.822 -8.498 11.904 1.00 0.00 N
|
| 85 |
+
ATOM 75 CE2 TRP A 6 13.884 -9.102 12.696 1.00 0.00 C
|
| 86 |
+
ATOM 76 CE3 TRP A 6 11.616 -8.679 13.440 1.00 0.00 C
|
| 87 |
+
ATOM 77 CZ2 TRP A 6 13.946 -10.300 13.413 1.00 0.00 C
|
| 88 |
+
ATOM 78 CZ3 TRP A 6 11.680 -9.871 14.153 1.00 0.00 C
|
| 89 |
+
ATOM 79 CH2 TRP A 6 12.837 -10.666 14.132 1.00 0.00 C
|
| 90 |
+
ATOM 80 H TRP A 6 12.631 -5.036 8.978 1.00 0.00 H
|
| 91 |
+
ATOM 81 HA TRP A 6 10.939 -7.181 10.193 1.00 0.00 H
|
| 92 |
+
ATOM 82 1HB TRP A 6 12.695 -5.095 11.527 1.00 0.00 H
|
| 93 |
+
ATOM 83 2HB TRP A 6 11.397 -5.910 12.387 1.00 0.00 H
|
| 94 |
+
ATOM 84 HD1 TRP A 6 14.822 -6.638 10.747 1.00 0.00 H
|
| 95 |
+
ATOM 85 HE1 TRP A 6 15.747 -8.855 11.715 1.00 0.00 H
|
| 96 |
+
ATOM 86 HE3 TRP A 6 10.716 -8.066 13.461 1.00 0.00 H
|
| 97 |
+
ATOM 87 HZ2 TRP A 6 14.836 -10.930 13.412 1.00 0.00 H
|
| 98 |
+
ATOM 88 HZ3 TRP A 6 10.806 -10.174 14.730 1.00 0.00 H
|
| 99 |
+
ATOM 89 HH2 TRP A 6 12.851 -11.596 14.701 1.00 0.00 H
|
| 100 |
+
ATOM 90 N SER A 7 8.925 -5.856 10.252 1.00 0.00 N
|
| 101 |
+
ATOM 91 CA SER A 7 7.820 -4.922 10.444 1.00 0.00 C
|
| 102 |
+
ATOM 92 C SER A 7 7.089 -5.193 11.755 1.00 0.00 C
|
| 103 |
+
ATOM 93 O SER A 7 7.300 -6.231 12.386 1.00 0.00 O
|
| 104 |
+
ATOM 94 CB SER A 7 6.837 -5.005 9.276 1.00 0.00 C
|
| 105 |
+
ATOM 95 OG SER A 7 6.991 -6.228 8.575 1.00 0.00 O
|
| 106 |
+
ATOM 96 H SER A 7 8.726 -6.842 10.164 1.00 0.00 H
|
| 107 |
+
ATOM 97 HA SER A 7 8.225 -3.910 10.486 1.00 0.00 H
|
| 108 |
+
ATOM 98 1HB SER A 7 5.818 -4.922 9.652 1.00 0.00 H
|
| 109 |
+
ATOM 99 2HB SER A 7 7.005 -4.169 8.599 1.00 0.00 H
|
| 110 |
+
ATOM 100 HG SER A 7 7.692 -6.705 9.025 1.00 0.00 H
|
| 111 |
+
ATOM 101 N THR A 8 6.950 -4.453 12.615 1.00 0.00 N
|
| 112 |
+
ATOM 102 CA THR A 8 6.417 -4.300 13.964 1.00 0.00 C
|
| 113 |
+
ATOM 103 C THR A 8 5.393 -5.390 14.268 1.00 0.00 C
|
| 114 |
+
ATOM 104 O THR A 8 5.366 -5.931 15.376 1.00 0.00 O
|
| 115 |
+
ATOM 105 CB THR A 8 5.768 -2.916 14.155 1.00 0.00 C
|
| 116 |
+
ATOM 106 OG1 THR A 8 4.700 -3.022 15.104 1.00 0.00 O
|
| 117 |
+
ATOM 107 CG2 THR A 8 5.212 -2.383 12.838 1.00 0.00 C
|
| 118 |
+
ATOM 108 H THR A 8 7.390 -3.662 12.167 1.00 0.00 H
|
| 119 |
+
ATOM 109 HA THR A 8 7.240 -4.392 14.674 1.00 0.00 H
|
| 120 |
+
ATOM 110 HB THR A 8 6.512 -2.215 14.533 1.00 0.00 H
|
| 121 |
+
ATOM 111 HG1 THR A 8 4.630 -3.931 15.406 1.00 0.00 H
|
| 122 |
+
ATOM 112 1HG2 THR A 8 4.760 -1.405 13.003 1.00 0.00 H
|
| 123 |
+
ATOM 113 2HG2 THR A 8 6.020 -2.292 12.112 1.00 0.00 H
|
| 124 |
+
ATOM 114 3HG2 THR A 8 4.458 -3.071 12.457 1.00 0.00 H
|
| 125 |
+
ATOM 115 N THR A 9 5.069 -6.257 13.291 1.00 0.00 N
|
| 126 |
+
ATOM 116 CA THR A 9 4.428 -7.528 13.611 1.00 0.00 C
|
| 127 |
+
ATOM 117 C THR A 9 4.702 -8.561 12.521 1.00 0.00 C
|
| 128 |
+
ATOM 118 O THR A 9 4.271 -9.711 12.626 1.00 0.00 O
|
| 129 |
+
ATOM 119 CB THR A 9 2.908 -7.357 13.790 1.00 0.00 C
|
| 130 |
+
ATOM 120 OG1 THR A 9 2.627 -6.003 14.166 1.00 0.00 O
|
| 131 |
+
ATOM 121 CG2 THR A 9 2.373 -8.294 14.868 1.00 0.00 C
|
| 132 |
+
ATOM 122 H THR A 9 5.267 -6.035 12.326 1.00 0.00 H
|
| 133 |
+
ATOM 123 HA THR A 9 4.843 -7.898 14.549 1.00 0.00 H
|
| 134 |
+
ATOM 124 HB THR A 9 2.404 -7.578 12.849 1.00 0.00 H
|
| 135 |
+
ATOM 125 HG1 THR A 9 3.449 -5.510 14.221 1.00 0.00 H
|
| 136 |
+
ATOM 126 1HG2 THR A 9 1.298 -8.152 14.973 1.00 0.00 H
|
| 137 |
+
ATOM 127 2HG2 THR A 9 2.577 -9.327 14.586 1.00 0.00 H
|
| 138 |
+
ATOM 128 3HG2 THR A 9 2.861 -8.074 15.816 1.00 0.00 H
|
| 139 |
+
ATOM 129 N HIS A 10 5.658 -8.876 12.347 1.00 0.00 N
|
| 140 |
+
ATOM 130 CA HIS A 10 6.258 -10.040 11.705 1.00 0.00 C
|
| 141 |
+
ATOM 131 C HIS A 10 7.475 -9.645 10.875 1.00 0.00 C
|
| 142 |
+
ATOM 132 O HIS A 10 7.544 -8.535 10.347 1.00 0.00 O
|
| 143 |
+
ATOM 133 CB HIS A 10 5.231 -10.755 10.824 1.00 0.00 C
|
| 144 |
+
ATOM 134 CG HIS A 10 3.985 -11.146 11.553 1.00 0.00 C
|
| 145 |
+
ATOM 135 ND1 HIS A 10 2.742 -10.656 11.217 1.00 0.00 N
|
| 146 |
+
ATOM 136 CD2 HIS A 10 3.793 -11.984 12.599 1.00 0.00 C
|
| 147 |
+
ATOM 137 CE1 HIS A 10 1.836 -11.177 12.028 1.00 0.00 C
|
| 148 |
+
ATOM 138 NE2 HIS A 10 2.448 -11.986 12.876 1.00 0.00 N
|
| 149 |
+
ATOM 139 H HIS A 10 6.260 -8.165 12.739 1.00 0.00 H
|
| 150 |
+
ATOM 140 HA HIS A 10 6.598 -10.741 12.467 1.00 0.00 H
|
| 151 |
+
ATOM 141 1HB HIS A 10 4.952 -10.108 9.992 1.00 0.00 H
|
| 152 |
+
ATOM 142 2HB HIS A 10 5.677 -11.655 10.403 1.00 0.00 H
|
| 153 |
+
ATOM 143 HD2 HIS A 10 4.563 -12.551 13.124 1.00 0.00 H
|
| 154 |
+
ATOM 144 HE1 HIS A 10 0.766 -10.974 12.002 1.00 0.00 H
|
| 155 |
+
ATOM 145 HE2 HIS A 10 2.003 -12.520 13.609 1.00 0.00 H
|
| 156 |
+
TER
|
| 157 |
+
score 1237.58
|
| 158 |
+
silent_score 1237.58
|
| 159 |
+
time 0
|
| 160 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_157_0001.pdb
ADDED
|
@@ -0,0 +1,158 @@
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N ALA A 1 C MET A 10 1.28
|
| 11 |
+
ATOM 1 N ALA A 1 -4.974 -11.581 -11.796 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ALA A 1 -4.362 -10.256 -11.841 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ALA A 1 -2.840 -10.352 -11.782 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ALA A 1 -2.289 -11.330 -11.277 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ALA A 1 -4.883 -9.390 -10.697 1.00 0.00 C
|
| 16 |
+
ATOM 6 H ALA A 1 -4.387 -12.389 -11.646 1.00 0.00 H
|
| 17 |
+
ATOM 7 HA ALA A 1 -4.633 -9.790 -12.788 1.00 0.00 H
|
| 18 |
+
ATOM 8 1HB ALA A 1 -4.417 -8.406 -10.745 1.00 0.00 H
|
| 19 |
+
ATOM 9 2HB ALA A 1 -5.964 -9.284 -10.784 1.00 0.00 H
|
| 20 |
+
ATOM 10 3HB ALA A 1 -4.640 -9.860 -9.745 1.00 0.00 H
|
| 21 |
+
ATOM 11 N PRO A 2 -2.268 -9.311 -12.312 1.00 0.00 N
|
| 22 |
+
ATOM 12 CA PRO A 2 -0.830 -9.486 -12.529 1.00 0.00 C
|
| 23 |
+
ATOM 13 C PRO A 2 -0.014 -9.296 -11.253 1.00 0.00 C
|
| 24 |
+
ATOM 14 O PRO A 2 -0.430 -8.562 -10.353 1.00 0.00 O
|
| 25 |
+
ATOM 15 CB PRO A 2 -0.494 -8.404 -13.558 1.00 0.00 C
|
| 26 |
+
ATOM 16 CG PRO A 2 -1.666 -7.476 -13.533 1.00 0.00 C
|
| 27 |
+
ATOM 17 CD PRO A 2 -2.801 -8.160 -12.827 1.00 0.00 C
|
| 28 |
+
ATOM 18 HA PRO A 2 -0.646 -10.489 -12.942 1.00 0.00 H
|
| 29 |
+
ATOM 19 1HB PRO A 2 0.446 -7.903 -13.284 1.00 0.00 H
|
| 30 |
+
ATOM 20 2HB PRO A 2 -0.339 -8.860 -14.547 1.00 0.00 H
|
| 31 |
+
ATOM 21 1HG PRO A 2 -1.399 -6.541 -13.019 1.00 0.00 H
|
| 32 |
+
ATOM 22 2HG PRO A 2 -1.957 -7.204 -14.558 1.00 0.00 H
|
| 33 |
+
ATOM 23 1HD PRO A 2 -3.176 -7.512 -12.021 1.00 0.00 H
|
| 34 |
+
ATOM 24 2HD PRO A 2 -3.601 -8.384 -13.548 1.00 0.00 H
|
| 35 |
+
ATOM 25 N GLY A 3 0.987 -10.029 -11.261 1.00 0.00 N
|
| 36 |
+
ATOM 26 CA GLY A 3 1.905 -9.927 -10.138 1.00 0.00 C
|
| 37 |
+
ATOM 27 C GLY A 3 2.458 -11.269 -9.696 1.00 0.00 C
|
| 38 |
+
ATOM 28 O GLY A 3 3.586 -11.626 -10.042 1.00 0.00 O
|
| 39 |
+
ATOM 29 H GLY A 3 1.188 -10.684 -12.003 1.00 0.00 H
|
| 40 |
+
ATOM 30 1HA GLY A 3 2.738 -9.277 -10.407 1.00 0.00 H
|
| 41 |
+
ATOM 31 2HA GLY A 3 1.396 -9.464 -9.293 1.00 0.00 H
|
| 42 |
+
ATOM 32 N SER A 4 1.898 -12.219 -9.114 1.00 0.00 N
|
| 43 |
+
ATOM 33 CA SER A 4 2.289 -13.577 -8.751 1.00 0.00 C
|
| 44 |
+
ATOM 34 C SER A 4 1.553 -14.609 -9.598 1.00 0.00 C
|
| 45 |
+
ATOM 35 O SER A 4 0.483 -14.326 -10.141 1.00 0.00 O
|
| 46 |
+
ATOM 36 CB SER A 4 2.018 -13.835 -7.268 1.00 0.00 C
|
| 47 |
+
ATOM 37 OG SER A 4 0.626 -13.946 -7.023 1.00 0.00 O
|
| 48 |
+
ATOM 38 H SER A 4 0.973 -11.893 -8.874 1.00 0.00 H
|
| 49 |
+
ATOM 39 HA SER A 4 3.358 -13.690 -8.934 1.00 0.00 H
|
| 50 |
+
ATOM 40 1HB SER A 4 2.521 -14.752 -6.961 1.00 0.00 H
|
| 51 |
+
ATOM 41 2HB SER A 4 2.432 -13.020 -6.676 1.00 0.00 H
|
| 52 |
+
ATOM 42 HG SER A 4 0.197 -13.828 -7.874 1.00 0.00 H
|
| 53 |
+
ATOM 43 N PRO A 5 1.975 -15.729 -9.657 1.00 0.00 N
|
| 54 |
+
ATOM 44 CA PRO A 5 1.529 -16.812 -10.536 1.00 0.00 C
|
| 55 |
+
ATOM 45 C PRO A 5 0.034 -17.098 -10.409 1.00 0.00 C
|
| 56 |
+
ATOM 46 O PRO A 5 -0.643 -17.321 -11.416 1.00 0.00 O
|
| 57 |
+
ATOM 47 CB PRO A 5 2.356 -18.011 -10.064 1.00 0.00 C
|
| 58 |
+
ATOM 48 CG PRO A 5 3.616 -17.417 -9.523 1.00 0.00 C
|
| 59 |
+
ATOM 49 CD PRO A 5 3.282 -16.110 -8.862 1.00 0.00 C
|
| 60 |
+
ATOM 50 HA PRO A 5 1.771 -16.555 -11.578 1.00 0.00 H
|
| 61 |
+
ATOM 51 1HB PRO A 5 1.797 -18.578 -9.305 1.00 0.00 H
|
| 62 |
+
ATOM 52 2HB PRO A 5 2.540 -18.696 -10.905 1.00 0.00 H
|
| 63 |
+
ATOM 53 1HG PRO A 5 4.082 -18.106 -8.803 1.00 0.00 H
|
| 64 |
+
ATOM 54 2HG PRO A 5 4.343 -17.265 -10.334 1.00 0.00 H
|
| 65 |
+
ATOM 55 1HD PRO A 5 3.102 -16.276 -7.790 1.00 0.00 H
|
| 66 |
+
ATOM 56 2HD PRO A 5 4.110 -15.401 -9.011 1.00 0.00 H
|
| 67 |
+
ATOM 57 N LEU A 6 -0.300 -17.187 -9.070 1.00 0.00 N
|
| 68 |
+
ATOM 58 CA LEU A 6 -1.749 -17.280 -8.927 1.00 0.00 C
|
| 69 |
+
ATOM 59 C LEU A 6 -2.429 -16.023 -9.460 1.00 0.00 C
|
| 70 |
+
ATOM 60 O LEU A 6 -3.494 -16.102 -10.075 1.00 0.00 O
|
| 71 |
+
ATOM 61 CB LEU A 6 -2.130 -17.498 -7.460 1.00 0.00 C
|
| 72 |
+
ATOM 62 CG LEU A 6 -3.538 -18.035 -7.199 1.00 0.00 C
|
| 73 |
+
ATOM 63 CD1 LEU A 6 -3.514 -19.557 -7.098 1.00 0.00 C
|
| 74 |
+
ATOM 64 CD2 LEU A 6 -4.118 -17.419 -5.930 1.00 0.00 C
|
| 75 |
+
ATOM 65 H LEU A 6 0.278 -17.196 -8.242 1.00 0.00 H
|
| 76 |
+
ATOM 66 HA LEU A 6 -2.100 -18.132 -9.508 1.00 0.00 H
|
| 77 |
+
ATOM 67 1HB LEU A 6 -1.426 -18.202 -7.019 1.00 0.00 H
|
| 78 |
+
ATOM 68 2HB LEU A 6 -2.040 -16.548 -6.933 1.00 0.00 H
|
| 79 |
+
ATOM 69 HG LEU A 6 -4.184 -17.786 -8.041 1.00 0.00 H
|
| 80 |
+
ATOM 70 1HD1 LEU A 6 -4.523 -19.925 -6.912 1.00 0.00 H
|
| 81 |
+
ATOM 71 2HD1 LEU A 6 -3.141 -19.978 -8.032 1.00 0.00 H
|
| 82 |
+
ATOM 72 3HD1 LEU A 6 -2.862 -19.857 -6.278 1.00 0.00 H
|
| 83 |
+
ATOM 73 1HD2 LEU A 6 -5.121 -17.812 -5.760 1.00 0.00 H
|
| 84 |
+
ATOM 74 2HD2 LEU A 6 -3.482 -17.669 -5.081 1.00 0.00 H
|
| 85 |
+
ATOM 75 3HD2 LEU A 6 -4.167 -16.336 -6.041 1.00 0.00 H
|
| 86 |
+
ATOM 76 N GLU A 7 -1.730 -14.918 -9.160 1.00 0.00 N
|
| 87 |
+
ATOM 77 CA GLU A 7 -2.247 -13.595 -9.497 1.00 0.00 C
|
| 88 |
+
ATOM 78 C GLU A 7 -2.301 -13.393 -11.009 1.00 0.00 C
|
| 89 |
+
ATOM 79 O GLU A 7 -3.116 -12.613 -11.507 1.00 0.00 O
|
| 90 |
+
ATOM 80 CB GLU A 7 -1.391 -12.503 -8.851 1.00 0.00 C
|
| 91 |
+
ATOM 81 CG GLU A 7 -1.548 -12.413 -7.340 1.00 0.00 C
|
| 92 |
+
ATOM 82 CD GLU A 7 -0.268 -12.007 -6.627 1.00 0.00 C
|
| 93 |
+
ATOM 83 OE1 GLU A 7 -0.300 -11.795 -5.394 1.00 0.00 O
|
| 94 |
+
ATOM 84 OE2 GLU A 7 0.777 -11.898 -7.308 1.00 0.00 O
|
| 95 |
+
ATOM 85 H GLU A 7 -0.836 -14.993 -8.696 1.00 0.00 H
|
| 96 |
+
ATOM 86 HA GLU A 7 -3.264 -13.513 -9.113 1.00 0.00 H
|
| 97 |
+
ATOM 87 1HB GLU A 7 -0.340 -12.686 -9.073 1.00 0.00 H
|
| 98 |
+
ATOM 88 2HB GLU A 7 -1.653 -11.535 -9.278 1.00 0.00 H
|
| 99 |
+
ATOM 89 1HG GLU A 7 -2.323 -11.683 -7.109 1.00 0.00 H
|
| 100 |
+
ATOM 90 2HG GLU A 7 -1.875 -13.380 -6.961 1.00 0.00 H
|
| 101 |
+
ATOM 91 N GLN A 8 -1.627 -14.079 -11.710 1.00 0.00 N
|
| 102 |
+
ATOM 92 CA GLN A 8 -1.619 -14.078 -13.169 1.00 0.00 C
|
| 103 |
+
ATOM 93 C GLN A 8 -2.944 -14.588 -13.727 1.00 0.00 C
|
| 104 |
+
ATOM 94 O GLN A 8 -3.354 -14.197 -14.822 1.00 0.00 O
|
| 105 |
+
ATOM 95 CB GLN A 8 -0.464 -14.930 -13.699 1.00 0.00 C
|
| 106 |
+
ATOM 96 CG GLN A 8 0.892 -14.241 -13.625 1.00 0.00 C
|
| 107 |
+
ATOM 97 CD GLN A 8 2.031 -15.137 -14.077 1.00 0.00 C
|
| 108 |
+
ATOM 98 OE1 GLN A 8 1.825 -16.313 -14.393 1.00 0.00 O
|
| 109 |
+
ATOM 99 NE2 GLN A 8 3.240 -14.587 -14.111 1.00 0.00 N
|
| 110 |
+
ATOM 100 H GLN A 8 -1.014 -14.711 -11.215 1.00 0.00 H
|
| 111 |
+
ATOM 101 HA GLN A 8 -1.482 -13.053 -13.513 1.00 0.00 H
|
| 112 |
+
ATOM 102 1HB GLN A 8 -0.406 -15.858 -13.130 1.00 0.00 H
|
| 113 |
+
ATOM 103 2HB GLN A 8 -0.655 -15.195 -14.739 1.00 0.00 H
|
| 114 |
+
ATOM 104 1HG GLN A 8 0.877 -13.361 -14.269 1.00 0.00 H
|
| 115 |
+
ATOM 105 2HG GLN A 8 1.082 -13.946 -12.593 1.00 0.00 H
|
| 116 |
+
ATOM 106 1HE2 GLN A 8 4.029 -15.130 -14.401 1.00 0.00 H
|
| 117 |
+
ATOM 107 2HE2 GLN A 8 3.362 -13.630 -13.847 1.00 0.00 H
|
| 118 |
+
ATOM 108 N LEU A 9 -3.322 -15.315 -12.791 1.00 0.00 N
|
| 119 |
+
ATOM 109 CA LEU A 9 -4.610 -15.809 -13.264 1.00 0.00 C
|
| 120 |
+
ATOM 110 C LEU A 9 -5.704 -14.768 -13.050 1.00 0.00 C
|
| 121 |
+
ATOM 111 O LEU A 9 -6.626 -14.654 -13.861 1.00 0.00 O
|
| 122 |
+
ATOM 112 CB LEU A 9 -4.981 -17.111 -12.549 1.00 0.00 C
|
| 123 |
+
ATOM 113 CG LEU A 9 -4.128 -18.335 -12.884 1.00 0.00 C
|
| 124 |
+
ATOM 114 CD1 LEU A 9 -4.551 -19.526 -12.030 1.00 0.00 C
|
| 125 |
+
ATOM 115 CD2 LEU A 9 -4.232 -18.671 -14.367 1.00 0.00 C
|
| 126 |
+
ATOM 116 H LEU A 9 -2.985 -15.609 -11.885 1.00 0.00 H
|
| 127 |
+
ATOM 117 HA LEU A 9 -4.533 -16.009 -14.332 1.00 0.00 H
|
| 128 |
+
ATOM 118 1HB LEU A 9 -4.910 -16.949 -11.475 1.00 0.00 H
|
| 129 |
+
ATOM 119 2HB LEU A 9 -6.015 -17.358 -12.791 1.00 0.00 H
|
| 130 |
+
ATOM 120 HG LEU A 9 -3.085 -18.130 -12.641 1.00 0.00 H
|
| 131 |
+
ATOM 121 1HD1 LEU A 9 -3.935 -20.390 -12.280 1.00 0.00 H
|
| 132 |
+
ATOM 122 2HD1 LEU A 9 -4.422 -19.282 -10.976 1.00 0.00 H
|
| 133 |
+
ATOM 123 3HD1 LEU A 9 -5.597 -19.759 -12.224 1.00 0.00 H
|
| 134 |
+
ATOM 124 1HD2 LEU A 9 -3.617 -19.545 -14.586 1.00 0.00 H
|
| 135 |
+
ATOM 125 2HD2 LEU A 9 -5.271 -18.885 -14.620 1.00 0.00 H
|
| 136 |
+
ATOM 126 3HD2 LEU A 9 -3.882 -17.824 -14.957 1.00 0.00 H
|
| 137 |
+
ATOM 127 N MET A 10 -5.587 -14.055 -12.122 1.00 0.00 N
|
| 138 |
+
ATOM 128 CA MET A 10 -6.695 -13.145 -11.849 1.00 0.00 C
|
| 139 |
+
ATOM 129 C MET A 10 -6.243 -11.692 -11.948 1.00 0.00 C
|
| 140 |
+
ATOM 130 O MET A 10 -7.057 -10.791 -12.151 1.00 0.00 O
|
| 141 |
+
ATOM 131 CB MET A 10 -7.284 -13.416 -10.463 1.00 0.00 C
|
| 142 |
+
ATOM 132 CG MET A 10 -7.734 -14.853 -10.259 1.00 0.00 C
|
| 143 |
+
ATOM 133 SD MET A 10 -9.561 -15.024 -10.256 1.00 0.00 S
|
| 144 |
+
ATOM 134 CE MET A 10 -9.790 -16.042 -11.740 1.00 0.00 C
|
| 145 |
+
ATOM 135 H MET A 10 -4.778 -14.040 -11.518 1.00 0.00 H
|
| 146 |
+
ATOM 136 HA MET A 10 -7.471 -13.312 -12.595 1.00 0.00 H
|
| 147 |
+
ATOM 137 1HB MET A 10 -6.543 -13.180 -9.701 1.00 0.00 H
|
| 148 |
+
ATOM 138 2HB MET A 10 -8.142 -12.764 -10.298 1.00 0.00 H
|
| 149 |
+
ATOM 139 1HG MET A 10 -7.329 -15.477 -11.055 1.00 0.00 H
|
| 150 |
+
ATOM 140 2HG MET A 10 -7.351 -15.223 -9.308 1.00 0.00 H
|
| 151 |
+
ATOM 141 1HE MET A 10 -10.852 -16.240 -11.885 1.00 0.00 H
|
| 152 |
+
ATOM 142 2HE MET A 10 -9.397 -15.513 -12.609 1.00 0.00 H
|
| 153 |
+
ATOM 143 3HE MET A 10 -9.258 -16.986 -11.619 1.00 0.00 H
|
| 154 |
+
TER
|
| 155 |
+
score 262.716
|
| 156 |
+
silent_score 262.716
|
| 157 |
+
time 0
|
| 158 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_184_0001.pdb
ADDED
|
@@ -0,0 +1,159 @@
|
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|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
|
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|
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|
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|
|
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|
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|
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|
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|
|
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|
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|
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|
|
|
|
|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N GLY A 1 C GLY A 10 1.28
|
| 11 |
+
ATOM 1 N GLY A 1 -10.844 -4.917 -8.576 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLY A 1 -9.463 -5.321 -8.785 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLY A 1 -8.752 -4.492 -9.838 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLY A 1 -9.226 -3.424 -10.225 1.00 0.00 O
|
| 15 |
+
ATOM 5 H GLY A 1 -11.498 -4.984 -9.343 1.00 0.00 H
|
| 16 |
+
ATOM 6 1HA GLY A 1 -8.914 -5.239 -7.847 1.00 0.00 H
|
| 17 |
+
ATOM 7 2HA GLY A 1 -9.432 -6.368 -9.085 1.00 0.00 H
|
| 18 |
+
ATOM 8 N ALA A 2 -7.501 -5.045 -10.340 1.00 0.00 N
|
| 19 |
+
ATOM 9 CA ALA A 2 -6.603 -4.146 -11.062 1.00 0.00 C
|
| 20 |
+
ATOM 10 C ALA A 2 -6.782 -4.288 -12.571 1.00 0.00 C
|
| 21 |
+
ATOM 11 O ALA A 2 -6.286 -3.463 -13.341 1.00 0.00 O
|
| 22 |
+
ATOM 12 CB ALA A 2 -5.152 -4.419 -10.673 1.00 0.00 C
|
| 23 |
+
ATOM 13 H ALA A 2 -7.232 -6.010 -10.212 1.00 0.00 H
|
| 24 |
+
ATOM 14 HA ALA A 2 -6.856 -3.122 -10.787 1.00 0.00 H
|
| 25 |
+
ATOM 15 1HB ALA A 2 -4.495 -3.742 -11.219 1.00 0.00 H
|
| 26 |
+
ATOM 16 2HB ALA A 2 -5.027 -4.261 -9.602 1.00 0.00 H
|
| 27 |
+
ATOM 17 3HB ALA A 2 -4.897 -5.448 -10.920 1.00 0.00 H
|
| 28 |
+
ATOM 18 N THR A 3 -7.412 -5.332 -13.066 1.00 0.00 N
|
| 29 |
+
ATOM 19 CA THR A 3 -7.672 -5.429 -14.498 1.00 0.00 C
|
| 30 |
+
ATOM 20 C THR A 3 -9.097 -4.985 -14.820 1.00 0.00 C
|
| 31 |
+
ATOM 21 O THR A 3 -9.942 -4.896 -13.927 1.00 0.00 O
|
| 32 |
+
ATOM 22 CB THR A 3 -7.450 -6.864 -15.011 1.00 0.00 C
|
| 33 |
+
ATOM 23 OG1 THR A 3 -8.404 -7.738 -14.395 1.00 0.00 O
|
| 34 |
+
ATOM 24 CG2 THR A 3 -6.044 -7.353 -14.683 1.00 0.00 C
|
| 35 |
+
ATOM 25 H THR A 3 -7.722 -6.077 -12.458 1.00 0.00 H
|
| 36 |
+
ATOM 26 HA THR A 3 -6.980 -4.769 -15.021 1.00 0.00 H
|
| 37 |
+
ATOM 27 HB THR A 3 -7.589 -6.890 -16.092 1.00 0.00 H
|
| 38 |
+
ATOM 28 HG1 THR A 3 -8.965 -7.232 -13.803 1.00 0.00 H
|
| 39 |
+
ATOM 29 1HG2 THR A 3 -5.915 -8.368 -15.057 1.00 0.00 H
|
| 40 |
+
ATOM 30 2HG2 THR A 3 -5.312 -6.697 -15.153 1.00 0.00 H
|
| 41 |
+
ATOM 31 3HG2 THR A 3 -5.898 -7.344 -13.604 1.00 0.00 H
|
| 42 |
+
ATOM 32 N PRO A 4 -9.324 -5.146 -16.145 1.00 0.00 N
|
| 43 |
+
ATOM 33 CA PRO A 4 -10.615 -4.638 -16.616 1.00 0.00 C
|
| 44 |
+
ATOM 34 C PRO A 4 -11.794 -5.468 -16.113 1.00 0.00 C
|
| 45 |
+
ATOM 35 O PRO A 4 -12.825 -4.911 -15.727 1.00 0.00 O
|
| 46 |
+
ATOM 36 CB PRO A 4 -10.494 -4.728 -18.139 1.00 0.00 C
|
| 47 |
+
ATOM 37 CG PRO A 4 -9.029 -4.619 -18.413 1.00 0.00 C
|
| 48 |
+
ATOM 38 CD PRO A 4 -8.284 -5.299 -17.301 1.00 0.00 C
|
| 49 |
+
ATOM 39 HA PRO A 4 -10.732 -3.593 -16.294 1.00 0.00 H
|
| 50 |
+
ATOM 40 1HB PRO A 4 -10.920 -5.678 -18.495 1.00 0.00 H
|
| 51 |
+
ATOM 41 2HB PRO A 4 -11.072 -3.920 -18.611 1.00 0.00 H
|
| 52 |
+
ATOM 42 1HG PRO A 4 -8.788 -5.084 -19.380 1.00 0.00 H
|
| 53 |
+
ATOM 43 2HG PRO A 4 -8.734 -3.562 -18.486 1.00 0.00 H
|
| 54 |
+
ATOM 44 1HD PRO A 4 -8.094 -6.347 -17.574 1.00 0.00 H
|
| 55 |
+
ATOM 45 2HD PRO A 4 -7.339 -4.769 -17.114 1.00 0.00 H
|
| 56 |
+
ATOM 46 N GLU A 5 -11.804 -6.655 -16.291 1.00 0.00 N
|
| 57 |
+
ATOM 47 CA GLU A 5 -12.761 -7.571 -15.678 1.00 0.00 C
|
| 58 |
+
ATOM 48 C GLU A 5 -12.853 -7.345 -14.172 1.00 0.00 C
|
| 59 |
+
ATOM 49 O GLU A 5 -13.943 -7.394 -13.597 1.00 0.00 O
|
| 60 |
+
ATOM 50 CB GLU A 5 -12.377 -9.024 -15.969 1.00 0.00 C
|
| 61 |
+
ATOM 51 CG GLU A 5 -13.558 -9.984 -15.966 1.00 0.00 C
|
| 62 |
+
ATOM 52 CD GLU A 5 -13.756 -10.695 -17.295 1.00 0.00 C
|
| 63 |
+
ATOM 53 OE1 GLU A 5 -14.758 -11.431 -17.446 1.00 0.00 O
|
| 64 |
+
ATOM 54 OE2 GLU A 5 -12.903 -10.516 -18.192 1.00 0.00 O
|
| 65 |
+
ATOM 55 H GLU A 5 -11.096 -7.025 -16.909 1.00 0.00 H
|
| 66 |
+
ATOM 56 HA GLU A 5 -13.746 -7.379 -16.105 1.00 0.00 H
|
| 67 |
+
ATOM 57 1HB GLU A 5 -11.892 -9.084 -16.944 1.00 0.00 H
|
| 68 |
+
ATOM 58 2HB GLU A 5 -11.658 -9.367 -15.224 1.00 0.00 H
|
| 69 |
+
ATOM 59 1HG GLU A 5 -13.402 -10.733 -15.190 1.00 0.00 H
|
| 70 |
+
ATOM 60 2HG GLU A 5 -14.463 -9.429 -15.721 1.00 0.00 H
|
| 71 |
+
ATOM 61 N ASP A 6 -11.938 -6.849 -13.666 1.00 0.00 N
|
| 72 |
+
ATOM 62 CA ASP A 6 -11.784 -6.643 -12.229 1.00 0.00 C
|
| 73 |
+
ATOM 63 C ASP A 6 -12.457 -5.347 -11.785 1.00 0.00 C
|
| 74 |
+
ATOM 64 O ASP A 6 -12.984 -5.264 -10.674 1.00 0.00 O
|
| 75 |
+
ATOM 65 CB ASP A 6 -10.303 -6.626 -11.845 1.00 0.00 C
|
| 76 |
+
ATOM 66 CG ASP A 6 -9.641 -7.986 -11.975 1.00 0.00 C
|
| 77 |
+
ATOM 67 OD1 ASP A 6 -10.344 -9.017 -11.896 1.00 0.00 O
|
| 78 |
+
ATOM 68 OD2 ASP A 6 -8.404 -8.028 -12.153 1.00 0.00 O
|
| 79 |
+
ATOM 69 H ASP A 6 -11.203 -6.544 -14.288 1.00 0.00 H
|
| 80 |
+
ATOM 70 HA ASP A 6 -12.269 -7.468 -11.707 1.00 0.00 H
|
| 81 |
+
ATOM 71 1HB ASP A 6 -9.770 -5.918 -12.480 1.00 0.00 H
|
| 82 |
+
ATOM 72 2HB ASP A 6 -10.198 -6.285 -10.815 1.00 0.00 H
|
| 83 |
+
ATOM 73 N TRP A 7 -12.630 -4.494 -12.358 1.00 0.00 N
|
| 84 |
+
ATOM 74 CA TRP A 7 -13.334 -3.249 -12.070 1.00 0.00 C
|
| 85 |
+
ATOM 75 C TRP A 7 -14.811 -3.509 -11.797 1.00 0.00 C
|
| 86 |
+
ATOM 76 O TRP A 7 -15.414 -2.861 -10.938 1.00 0.00 O
|
| 87 |
+
ATOM 77 CB TRP A 7 -13.182 -2.264 -13.233 1.00 0.00 C
|
| 88 |
+
ATOM 78 CG TRP A 7 -11.789 -1.741 -13.410 1.00 0.00 C
|
| 89 |
+
ATOM 79 CD1 TRP A 7 -10.800 -1.693 -12.467 1.00 0.00 C
|
| 90 |
+
ATOM 80 CD2 TRP A 7 -11.230 -1.185 -14.605 1.00 0.00 C
|
| 91 |
+
ATOM 81 NE1 TRP A 7 -9.660 -1.142 -13.004 1.00 0.00 N
|
| 92 |
+
ATOM 82 CE2 TRP A 7 -9.897 -0.822 -14.313 1.00 0.00 C
|
| 93 |
+
ATOM 83 CE3 TRP A 7 -11.729 -0.960 -15.895 1.00 0.00 C
|
| 94 |
+
ATOM 84 CZ2 TRP A 7 -9.055 -0.245 -15.267 1.00 0.00 C
|
| 95 |
+
ATOM 85 CZ3 TRP A 7 -10.889 -0.386 -16.843 1.00 0.00 C
|
| 96 |
+
ATOM 86 CH2 TRP A 7 -9.567 -0.035 -16.521 1.00 0.00 C
|
| 97 |
+
ATOM 87 H TRP A 7 -12.206 -4.621 -13.266 1.00 0.00 H
|
| 98 |
+
ATOM 88 HA TRP A 7 -12.897 -2.803 -11.177 1.00 0.00 H
|
| 99 |
+
ATOM 89 1HB TRP A 7 -13.482 -2.749 -14.162 1.00 0.00 H
|
| 100 |
+
ATOM 90 2HB TRP A 7 -13.846 -1.414 -13.079 1.00 0.00 H
|
| 101 |
+
ATOM 91 HD1 TRP A 7 -10.901 -2.040 -11.440 1.00 0.00 H
|
| 102 |
+
ATOM 92 HE1 TRP A 7 -8.790 -0.996 -12.513 1.00 0.00 H
|
| 103 |
+
ATOM 93 HE3 TRP A 7 -12.753 -1.231 -16.151 1.00 0.00 H
|
| 104 |
+
ATOM 94 HZ2 TRP A 7 -8.026 0.032 -15.039 1.00 0.00 H
|
| 105 |
+
ATOM 95 HZ3 TRP A 7 -11.283 -0.214 -17.845 1.00 0.00 H
|
| 106 |
+
ATOM 96 HH2 TRP A 7 -8.937 0.415 -17.288 1.00 0.00 H
|
| 107 |
+
ATOM 97 N MET A 8 -15.046 -4.419 -12.046 1.00 0.00 N
|
| 108 |
+
ATOM 98 CA MET A 8 -16.424 -4.824 -11.785 1.00 0.00 C
|
| 109 |
+
ATOM 99 C MET A 8 -16.538 -5.530 -10.438 1.00 0.00 C
|
| 110 |
+
ATOM 100 O MET A 8 -17.563 -5.426 -9.763 1.00 0.00 O
|
| 111 |
+
ATOM 101 CB MET A 8 -16.937 -5.738 -12.899 1.00 0.00 C
|
| 112 |
+
ATOM 102 CG MET A 8 -16.976 -5.075 -14.267 1.00 0.00 C
|
| 113 |
+
ATOM 103 SD MET A 8 -17.880 -6.077 -15.509 1.00 0.00 S
|
| 114 |
+
ATOM 104 CE MET A 8 -17.449 -5.176 -17.023 1.00 0.00 C
|
| 115 |
+
ATOM 105 H MET A 8 -14.409 -5.082 -12.464 1.00 0.00 H
|
| 116 |
+
ATOM 106 HA MET A 8 -17.047 -3.930 -11.754 1.00 0.00 H
|
| 117 |
+
ATOM 107 1HB MET A 8 -16.302 -6.620 -12.967 1.00 0.00 H
|
| 118 |
+
ATOM 108 2HB MET A 8 -17.945 -6.078 -12.656 1.00 0.00 H
|
| 119 |
+
ATOM 109 1HG MET A 8 -17.462 -4.103 -14.186 1.00 0.00 H
|
| 120 |
+
ATOM 110 2HG MET A 8 -15.958 -4.918 -14.624 1.00 0.00 H
|
| 121 |
+
ATOM 111 1HE MET A 8 -17.921 -5.657 -17.880 1.00 0.00 H
|
| 122 |
+
ATOM 112 2HE MET A 8 -17.799 -4.146 -16.946 1.00 0.00 H
|
| 123 |
+
ATOM 113 3HE MET A 8 -16.366 -5.182 -17.154 1.00 0.00 H
|
| 124 |
+
ATOM 114 N ARG A 9 -15.352 -5.875 -9.944 1.00 0.00 N
|
| 125 |
+
ATOM 115 CA ARG A 9 -15.302 -6.594 -8.674 1.00 0.00 C
|
| 126 |
+
ATOM 116 C ARG A 9 -14.317 -5.938 -7.712 1.00 0.00 C
|
| 127 |
+
ATOM 117 O ARG A 9 -14.274 -6.283 -6.529 1.00 0.00 O
|
| 128 |
+
ATOM 118 CB ARG A 9 -14.918 -8.058 -8.900 1.00 0.00 C
|
| 129 |
+
ATOM 119 CG ARG A 9 -15.066 -8.518 -10.341 1.00 0.00 C
|
| 130 |
+
ATOM 120 CD ARG A 9 -14.705 -9.988 -10.503 1.00 0.00 C
|
| 131 |
+
ATOM 121 NE ARG A 9 -14.479 -10.337 -11.903 1.00 0.00 N
|
| 132 |
+
ATOM 122 CZ ARG A 9 -13.416 -10.994 -12.358 1.00 0.00 C
|
| 133 |
+
ATOM 123 NH1 ARG A 9 -12.457 -11.390 -11.529 1.00 0.00 N
|
| 134 |
+
ATOM 124 NH2 ARG A 9 -13.310 -11.259 -13.652 1.00 0.00 N
|
| 135 |
+
ATOM 125 H ARG A 9 -14.488 -5.655 -10.419 1.00 0.00 H
|
| 136 |
+
ATOM 126 HA ARG A 9 -16.292 -6.560 -8.218 1.00 0.00 H
|
| 137 |
+
ATOM 127 1HB ARG A 9 -13.883 -8.213 -8.599 1.00 0.00 H
|
| 138 |
+
ATOM 128 2HB ARG A 9 -15.540 -8.698 -8.274 1.00 0.00 H
|
| 139 |
+
ATOM 129 1HG ARG A 9 -16.099 -8.381 -10.662 1.00 0.00 H
|
| 140 |
+
ATOM 130 2HG ARG A 9 -14.406 -7.930 -10.980 1.00 0.00 H
|
| 141 |
+
ATOM 131 1HD ARG A 9 -13.794 -10.202 -9.945 1.00 0.00 H
|
| 142 |
+
ATOM 132 2HD ARG A 9 -15.517 -10.606 -10.123 1.00 0.00 H
|
| 143 |
+
ATOM 133 HE ARG A 9 -15.181 -10.059 -12.576 1.00 0.00 H
|
| 144 |
+
ATOM 134 1HH1 ARG A 9 -12.530 -11.193 -10.541 1.00 0.00 H
|
| 145 |
+
ATOM 135 2HH1 ARG A 9 -11.655 -11.888 -11.886 1.00 0.00 H
|
| 146 |
+
ATOM 136 1HH2 ARG A 9 -14.036 -10.962 -14.290 1.00 0.00 H
|
| 147 |
+
ATOM 137 2HH2 ARG A 9 -12.505 -11.757 -14.001 1.00 0.00 H
|
| 148 |
+
ATOM 138 N GLY A 10 -13.626 -4.927 -8.252 1.00 0.00 N
|
| 149 |
+
ATOM 139 CA GLY A 10 -12.775 -4.055 -7.459 1.00 0.00 C
|
| 150 |
+
ATOM 140 C GLY A 10 -11.317 -4.471 -7.472 1.00 0.00 C
|
| 151 |
+
ATOM 141 O GLY A 10 -10.626 -4.379 -6.457 1.00 0.00 O
|
| 152 |
+
ATOM 142 H GLY A 10 -13.702 -4.769 -9.247 1.00 0.00 H
|
| 153 |
+
ATOM 143 1HA GLY A 10 -12.850 -3.034 -7.834 1.00 0.00 H
|
| 154 |
+
ATOM 144 2HA GLY A 10 -13.125 -4.045 -6.428 1.00 0.00 H
|
| 155 |
+
TER
|
| 156 |
+
score 142.262
|
| 157 |
+
silent_score 142.262
|
| 158 |
+
time 0
|
| 159 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_22_0001.pdb
ADDED
|
@@ -0,0 +1,189 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N ASN A 1 C LYS A 10 1.39
|
| 11 |
+
ATOM 1 N ASN A 1 2.363 -16.351 -2.228 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ASN A 1 3.654 -16.411 -1.550 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ASN A 1 3.801 -15.292 -0.524 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ASN A 1 3.382 -14.159 -0.762 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ASN A 1 4.796 -16.354 -2.566 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG ASN A 1 4.749 -17.495 -3.564 1.00 0.00 C
|
| 17 |
+
ATOM 7 OD1 ASN A 1 4.931 -18.660 -3.202 1.00 0.00 O
|
| 18 |
+
ATOM 8 ND2 ASN A 1 4.502 -17.168 -4.827 1.00 0.00 N
|
| 19 |
+
ATOM 9 H ASN A 1 1.785 -15.531 -2.113 1.00 0.00 H
|
| 20 |
+
ATOM 10 HA ASN A 1 3.717 -17.356 -1.008 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HB ASN A 1 4.752 -15.410 -3.110 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HB ASN A 1 5.751 -16.386 -2.042 1.00 0.00 H
|
| 23 |
+
ATOM 13 1HD2 ASN A 1 4.459 -17.880 -5.529 1.00 0.00 H
|
| 24 |
+
ATOM 14 2HD2 ASN A 1 4.359 -16.211 -5.077 1.00 0.00 H
|
| 25 |
+
ATOM 15 N PRO A 2 4.400 -15.413 0.749 1.00 0.00 N
|
| 26 |
+
ATOM 16 CA PRO A 2 4.323 -14.537 1.921 1.00 0.00 C
|
| 27 |
+
ATOM 17 C PRO A 2 5.345 -13.403 1.877 1.00 0.00 C
|
| 28 |
+
ATOM 18 O PRO A 2 6.548 -13.645 2.003 1.00 0.00 O
|
| 29 |
+
ATOM 19 CB PRO A 2 4.609 -15.484 3.089 1.00 0.00 C
|
| 30 |
+
ATOM 20 CG PRO A 2 5.171 -16.715 2.454 1.00 0.00 C
|
| 31 |
+
ATOM 21 CD PRO A 2 4.887 -16.663 0.980 1.00 0.00 C
|
| 32 |
+
ATOM 22 HA PRO A 2 3.308 -14.120 1.995 1.00 0.00 H
|
| 33 |
+
ATOM 23 1HB PRO A 2 5.313 -15.013 3.791 1.00 0.00 H
|
| 34 |
+
ATOM 24 2HB PRO A 2 3.682 -15.683 3.647 1.00 0.00 H
|
| 35 |
+
ATOM 25 1HG PRO A 2 6.254 -16.776 2.637 1.00 0.00 H
|
| 36 |
+
ATOM 26 2HG PRO A 2 4.721 -17.613 2.903 1.00 0.00 H
|
| 37 |
+
ATOM 27 1HD PRO A 2 5.820 -16.824 0.420 1.00 0.00 H
|
| 38 |
+
ATOM 28 2HD PRO A 2 4.142 -17.430 0.722 1.00 0.00 H
|
| 39 |
+
ATOM 29 N LYS A 3 5.227 -12.221 1.252 1.00 0.00 N
|
| 40 |
+
ATOM 30 CA LYS A 3 6.112 -11.064 1.342 1.00 0.00 C
|
| 41 |
+
ATOM 31 C LYS A 3 5.315 -9.763 1.376 1.00 0.00 C
|
| 42 |
+
ATOM 32 O LYS A 3 5.617 -8.864 2.164 1.00 0.00 O
|
| 43 |
+
ATOM 33 CB LYS A 3 7.094 -11.047 0.170 1.00 0.00 C
|
| 44 |
+
ATOM 34 CG LYS A 3 8.084 -12.202 0.174 1.00 0.00 C
|
| 45 |
+
ATOM 35 CD LYS A 3 9.153 -12.026 -0.896 1.00 0.00 C
|
| 46 |
+
ATOM 36 CE LYS A 3 10.139 -13.187 -0.900 1.00 0.00 C
|
| 47 |
+
ATOM 37 NZ LYS A 3 11.205 -13.006 -1.929 1.00 0.00 N
|
| 48 |
+
ATOM 38 H LYS A 3 4.412 -12.172 0.658 1.00 0.00 H
|
| 49 |
+
ATOM 39 HA LYS A 3 6.680 -11.134 2.271 1.00 0.00 H
|
| 50 |
+
ATOM 40 1HB LYS A 3 6.541 -11.079 -0.769 1.00 0.00 H
|
| 51 |
+
ATOM 41 2HB LYS A 3 7.661 -10.116 0.184 1.00 0.00 H
|
| 52 |
+
ATOM 42 1HG LYS A 3 8.568 -12.263 1.149 1.00 0.00 H
|
| 53 |
+
ATOM 43 2HG LYS A 3 7.554 -13.136 -0.008 1.00 0.00 H
|
| 54 |
+
ATOM 44 1HD LYS A 3 8.680 -11.962 -1.877 1.00 0.00 H
|
| 55 |
+
ATOM 45 2HD LYS A 3 9.700 -11.101 -0.715 1.00 0.00 H
|
| 56 |
+
ATOM 46 1HE LYS A 3 10.606 -13.271 0.080 1.00 0.00 H
|
| 57 |
+
ATOM 47 2HE LYS A 3 9.607 -14.116 -1.105 1.00 0.00 H
|
| 58 |
+
ATOM 48 1HZ LYS A 3 11.837 -13.793 -1.902 1.00 0.00 H
|
| 59 |
+
ATOM 49 2HZ LYS A 3 10.783 -12.945 -2.845 1.00 0.00 H
|
| 60 |
+
ATOM 50 3HZ LYS A 3 11.717 -12.157 -1.738 1.00 0.00 H
|
| 61 |
+
ATOM 51 N THR A 4 4.283 -9.679 0.955 1.00 0.00 N
|
| 62 |
+
ATOM 52 CA THR A 4 3.239 -8.664 1.033 1.00 0.00 C
|
| 63 |
+
ATOM 53 C THR A 4 1.859 -9.294 0.872 1.00 0.00 C
|
| 64 |
+
ATOM 54 O THR A 4 1.743 -10.452 0.466 1.00 0.00 O
|
| 65 |
+
ATOM 55 CB THR A 4 3.438 -7.574 -0.037 1.00 0.00 C
|
| 66 |
+
ATOM 56 OG1 THR A 4 3.200 -8.138 -1.333 1.00 0.00 O
|
| 67 |
+
ATOM 57 CG2 THR A 4 4.854 -7.011 0.007 1.00 0.00 C
|
| 68 |
+
ATOM 58 H THR A 4 4.113 -10.520 0.422 1.00 0.00 H
|
| 69 |
+
ATOM 59 HA THR A 4 3.288 -8.192 2.015 1.00 0.00 H
|
| 70 |
+
ATOM 60 HB THR A 4 2.731 -6.762 0.135 1.00 0.00 H
|
| 71 |
+
ATOM 61 HG1 THR A 4 2.971 -9.066 -1.240 1.00 0.00 H
|
| 72 |
+
ATOM 62 1HG2 THR A 4 4.964 -6.244 -0.759 1.00 0.00 H
|
| 73 |
+
ATOM 63 2HG2 THR A 4 5.042 -6.575 0.988 1.00 0.00 H
|
| 74 |
+
ATOM 64 3HG2 THR A 4 5.569 -7.812 -0.176 1.00 0.00 H
|
| 75 |
+
ATOM 65 N LEU A 5 0.716 -8.536 1.151 1.00 0.00 N
|
| 76 |
+
ATOM 66 CA LEU A 5 -0.664 -9.008 1.099 1.00 0.00 C
|
| 77 |
+
ATOM 67 C LEU A 5 -1.005 -9.539 -0.289 1.00 0.00 C
|
| 78 |
+
ATOM 68 O LEU A 5 -1.624 -10.597 -0.419 1.00 0.00 O
|
| 79 |
+
ATOM 69 CB LEU A 5 -1.629 -7.882 1.479 1.00 0.00 C
|
| 80 |
+
ATOM 70 CG LEU A 5 -3.101 -8.273 1.628 1.00 0.00 C
|
| 81 |
+
ATOM 71 CD1 LEU A 5 -3.272 -9.265 2.774 1.00 0.00 C
|
| 82 |
+
ATOM 72 CD2 LEU A 5 -3.963 -7.035 1.852 1.00 0.00 C
|
| 83 |
+
ATOM 73 H LEU A 5 0.898 -7.577 1.409 1.00 0.00 H
|
| 84 |
+
ATOM 74 HA LEU A 5 -0.778 -9.821 1.815 1.00 0.00 H
|
| 85 |
+
ATOM 75 1HB LEU A 5 -1.308 -7.455 2.428 1.00 0.00 H
|
| 86 |
+
ATOM 76 2HB LEU A 5 -1.574 -7.105 0.717 1.00 0.00 H
|
| 87 |
+
ATOM 77 HG LEU A 5 -3.437 -8.779 0.722 1.00 0.00 H
|
| 88 |
+
ATOM 78 1HD1 LEU A 5 -4.324 -9.534 2.868 1.00 0.00 H
|
| 89 |
+
ATOM 79 2HD1 LEU A 5 -2.686 -10.161 2.570 1.00 0.00 H
|
| 90 |
+
ATOM 80 3HD1 LEU A 5 -2.930 -8.810 3.703 1.00 0.00 H
|
| 91 |
+
ATOM 81 1HD2 LEU A 5 -5.007 -7.332 1.955 1.00 0.00 H
|
| 92 |
+
ATOM 82 2HD2 LEU A 5 -3.639 -6.526 2.760 1.00 0.00 H
|
| 93 |
+
ATOM 83 3HD2 LEU A 5 -3.860 -6.361 1.001 1.00 0.00 H
|
| 94 |
+
ATOM 84 N GLU A 6 -0.641 -8.710 -1.167 1.00 0.00 N
|
| 95 |
+
ATOM 85 CA GLU A 6 -0.832 -9.097 -2.562 1.00 0.00 C
|
| 96 |
+
ATOM 86 C GLU A 6 -0.044 -10.359 -2.897 1.00 0.00 C
|
| 97 |
+
ATOM 87 O GLU A 6 -0.554 -11.255 -3.573 1.00 0.00 O
|
| 98 |
+
ATOM 88 CB GLU A 6 -0.422 -7.956 -3.497 1.00 0.00 C
|
| 99 |
+
ATOM 89 CG GLU A 6 -1.350 -6.752 -3.443 1.00 0.00 C
|
| 100 |
+
ATOM 90 CD GLU A 6 -1.023 -5.793 -2.309 1.00 0.00 C
|
| 101 |
+
ATOM 91 OE1 GLU A 6 -1.729 -4.771 -2.155 1.00 0.00 O
|
| 102 |
+
ATOM 92 OE2 GLU A 6 -0.052 -6.066 -1.568 1.00 0.00 O
|
| 103 |
+
ATOM 93 H GLU A 6 -0.232 -7.810 -0.958 1.00 0.00 H
|
| 104 |
+
ATOM 94 HA GLU A 6 -1.889 -9.313 -2.719 1.00 0.00 H
|
| 105 |
+
ATOM 95 1HB GLU A 6 0.584 -7.621 -3.243 1.00 0.00 H
|
| 106 |
+
ATOM 96 2HB GLU A 6 -0.396 -8.319 -4.525 1.00 0.00 H
|
| 107 |
+
ATOM 97 1HG GLU A 6 -1.283 -6.212 -4.387 1.00 0.00 H
|
| 108 |
+
ATOM 98 2HG GLU A 6 -2.375 -7.102 -3.329 1.00 0.00 H
|
| 109 |
+
ATOM 99 N GLU A 7 1.110 -10.636 -2.239 1.00 0.00 N
|
| 110 |
+
ATOM 100 CA GLU A 7 2.074 -11.715 -2.429 1.00 0.00 C
|
| 111 |
+
ATOM 101 C GLU A 7 1.741 -12.914 -1.546 1.00 0.00 C
|
| 112 |
+
ATOM 102 O GLU A 7 1.978 -14.060 -1.933 1.00 0.00 O
|
| 113 |
+
ATOM 103 CB GLU A 7 3.495 -11.224 -2.136 1.00 0.00 C
|
| 114 |
+
ATOM 104 CG GLU A 7 4.090 -10.367 -3.243 1.00 0.00 C
|
| 115 |
+
ATOM 105 CD GLU A 7 5.435 -9.761 -2.876 1.00 0.00 C
|
| 116 |
+
ATOM 106 OE1 GLU A 7 6.083 -9.145 -3.752 1.00 0.00 O
|
| 117 |
+
ATOM 107 OE2 GLU A 7 5.845 -9.904 -1.702 1.00 0.00 O
|
| 118 |
+
ATOM 108 H GLU A 7 1.274 -9.952 -1.514 1.00 0.00 H
|
| 119 |
+
ATOM 109 HA GLU A 7 2.026 -12.043 -3.468 1.00 0.00 H
|
| 120 |
+
ATOM 110 1HB GLU A 7 3.495 -10.639 -1.216 1.00 0.00 H
|
| 121 |
+
ATOM 111 2HB GLU A 7 4.151 -12.080 -1.980 1.00 0.00 H
|
| 122 |
+
ATOM 112 1HG GLU A 7 4.216 -10.980 -4.135 1.00 0.00 H
|
| 123 |
+
ATOM 113 2HG GLU A 7 3.393 -9.565 -3.482 1.00 0.00 H
|
| 124 |
+
ATOM 114 N PHE A 8 1.151 -12.787 -0.504 1.00 0.00 N
|
| 125 |
+
ATOM 115 CA PHE A 8 0.711 -13.726 0.522 1.00 0.00 C
|
| 126 |
+
ATOM 116 C PHE A 8 -0.287 -14.725 -0.051 1.00 0.00 C
|
| 127 |
+
ATOM 117 O PHE A 8 -0.229 -15.916 0.261 1.00 0.00 O
|
| 128 |
+
ATOM 118 CB PHE A 8 0.086 -12.979 1.704 1.00 0.00 C
|
| 129 |
+
ATOM 119 CG PHE A 8 -0.355 -13.879 2.826 1.00 0.00 C
|
| 130 |
+
ATOM 120 CD1 PHE A 8 -1.691 -14.235 2.966 1.00 0.00 C
|
| 131 |
+
ATOM 121 CD2 PHE A 8 0.566 -14.369 3.742 1.00 0.00 C
|
| 132 |
+
ATOM 122 CE1 PHE A 8 -2.103 -15.068 4.004 1.00 0.00 C
|
| 133 |
+
ATOM 123 CE2 PHE A 8 0.163 -15.202 4.782 1.00 0.00 C
|
| 134 |
+
ATOM 124 CZ PHE A 8 -1.172 -15.550 4.911 1.00 0.00 C
|
| 135 |
+
ATOM 125 H PHE A 8 0.956 -11.803 -0.387 1.00 0.00 H
|
| 136 |
+
ATOM 126 HA PHE A 8 1.580 -14.279 0.881 1.00 0.00 H
|
| 137 |
+
ATOM 127 1HB PHE A 8 0.805 -12.265 2.104 1.00 0.00 H
|
| 138 |
+
ATOM 128 2HB PHE A 8 -0.780 -12.415 1.361 1.00 0.00 H
|
| 139 |
+
ATOM 129 HD1 PHE A 8 -2.421 -13.855 2.251 1.00 0.00 H
|
| 140 |
+
ATOM 130 HD2 PHE A 8 1.616 -14.094 3.640 1.00 0.00 H
|
| 141 |
+
ATOM 131 HE1 PHE A 8 -3.154 -15.339 4.100 1.00 0.00 H
|
| 142 |
+
ATOM 132 HE2 PHE A 8 0.895 -15.580 5.495 1.00 0.00 H
|
| 143 |
+
ATOM 133 HZ PHE A 8 -1.489 -16.200 5.725 1.00 0.00 H
|
| 144 |
+
ATOM 134 N LEU A 9 -1.146 -14.467 -0.936 1.00 0.00 N
|
| 145 |
+
ATOM 135 CA LEU A 9 -2.097 -15.419 -1.498 1.00 0.00 C
|
| 146 |
+
ATOM 136 C LEU A 9 -1.395 -16.409 -2.422 1.00 0.00 C
|
| 147 |
+
ATOM 137 O LEU A 9 -1.800 -17.569 -2.519 1.00 0.00 O
|
| 148 |
+
ATOM 138 CB LEU A 9 -3.202 -14.685 -2.262 1.00 0.00 C
|
| 149 |
+
ATOM 139 CG LEU A 9 -4.180 -13.865 -1.419 1.00 0.00 C
|
| 150 |
+
ATOM 140 CD1 LEU A 9 -5.149 -13.106 -2.320 1.00 0.00 C
|
| 151 |
+
ATOM 141 CD2 LEU A 9 -4.936 -14.765 -0.449 1.00 0.00 C
|
| 152 |
+
ATOM 142 H LEU A 9 -1.153 -13.512 -1.265 1.00 0.00 H
|
| 153 |
+
ATOM 143 HA LEU A 9 -2.551 -15.978 -0.680 1.00 0.00 H
|
| 154 |
+
ATOM 144 1HB LEU A 9 -2.739 -14.005 -2.975 1.00 0.00 H
|
| 155 |
+
ATOM 145 2HB LEU A 9 -3.787 -15.418 -2.817 1.00 0.00 H
|
| 156 |
+
ATOM 146 HG LEU A 9 -3.630 -13.115 -0.850 1.00 0.00 H
|
| 157 |
+
ATOM 147 1HD1 LEU A 9 -5.839 -12.527 -1.706 1.00 0.00 H
|
| 158 |
+
ATOM 148 2HD1 LEU A 9 -4.590 -12.433 -2.970 1.00 0.00 H
|
| 159 |
+
ATOM 149 3HD1 LEU A 9 -5.711 -13.814 -2.927 1.00 0.00 H
|
| 160 |
+
ATOM 150 1HD2 LEU A 9 -5.627 -14.163 0.143 1.00 0.00 H
|
| 161 |
+
ATOM 151 2HD2 LEU A 9 -5.496 -15.515 -1.009 1.00 0.00 H
|
| 162 |
+
ATOM 152 3HD2 LEU A 9 -4.227 -15.262 0.214 1.00 0.00 H
|
| 163 |
+
ATOM 153 N LYS A 10 -0.175 -15.980 -2.709 1.00 0.00 N
|
| 164 |
+
ATOM 154 CA LYS A 10 0.490 -16.925 -3.602 1.00 0.00 C
|
| 165 |
+
ATOM 155 C LYS A 10 1.844 -17.351 -3.041 1.00 0.00 C
|
| 166 |
+
ATOM 156 O LYS A 10 2.328 -18.447 -3.326 1.00 0.00 O
|
| 167 |
+
ATOM 157 CB LYS A 10 0.668 -16.315 -4.993 1.00 0.00 C
|
| 168 |
+
ATOM 158 CG LYS A 10 -0.636 -16.110 -5.750 1.00 0.00 C
|
| 169 |
+
ATOM 159 CD LYS A 10 -0.396 -15.492 -7.121 1.00 0.00 C
|
| 170 |
+
ATOM 160 CE LYS A 10 -1.703 -15.254 -7.866 1.00 0.00 C
|
| 171 |
+
ATOM 161 NZ LYS A 10 -1.470 -14.670 -9.221 1.00 0.00 N
|
| 172 |
+
ATOM 162 H LYS A 10 0.319 -15.150 -2.415 1.00 0.00 H
|
| 173 |
+
ATOM 163 HA LYS A 10 -0.133 -17.816 -3.690 1.00 0.00 H
|
| 174 |
+
ATOM 164 1HB LYS A 10 1.164 -15.348 -4.906 1.00 0.00 H
|
| 175 |
+
ATOM 165 2HB LYS A 10 1.310 -16.960 -5.594 1.00 0.00 H
|
| 176 |
+
ATOM 166 1HG LYS A 10 -1.137 -17.070 -5.879 1.00 0.00 H
|
| 177 |
+
ATOM 167 2HG LYS A 10 -1.290 -15.453 -5.177 1.00 0.00 H
|
| 178 |
+
ATOM 168 1HD LYS A 10 0.123 -14.539 -7.005 1.00 0.00 H
|
| 179 |
+
ATOM 169 2HD LYS A 10 0.231 -16.157 -7.715 1.00 0.00 H
|
| 180 |
+
ATOM 170 1HE LYS A 10 -2.236 -16.197 -7.975 1.00 0.00 H
|
| 181 |
+
ATOM 171 2HE LYS A 10 -2.330 -14.572 -7.292 1.00 0.00 H
|
| 182 |
+
ATOM 172 1HZ LYS A 10 -2.357 -14.526 -9.683 1.00 0.00 H
|
| 183 |
+
ATOM 173 2HZ LYS A 10 -0.991 -13.785 -9.129 1.00 0.00 H
|
| 184 |
+
ATOM 174 3HZ LYS A 10 -0.904 -15.303 -9.768 1.00 0.00 H
|
| 185 |
+
TER
|
| 186 |
+
score 120.422
|
| 187 |
+
silent_score 120.422
|
| 188 |
+
time 0
|
| 189 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_234_0001.pdb
ADDED
|
@@ -0,0 +1,179 @@
|
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|
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|
|
|
|
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|
|
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|
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|
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|
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|
|
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|
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|
|
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|
|
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|
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|
|
|
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|
|
|
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|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N ASN A 1 C GLU A 10 1.26
|
| 11 |
+
ATOM 1 N ASN A 1 -4.165 -3.674 -2.259 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ASN A 1 -5.167 -3.410 -3.286 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ASN A 1 -4.646 -2.438 -4.341 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ASN A 1 -5.406 -1.946 -5.175 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ASN A 1 -6.453 -2.871 -2.657 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG ASN A 1 -7.117 -3.874 -1.734 1.00 0.00 C
|
| 17 |
+
ATOM 7 OD1 ASN A 1 -6.560 -4.247 -0.698 1.00 0.00 O
|
| 18 |
+
ATOM 8 ND2 ASN A 1 -8.313 -4.318 -2.102 1.00 0.00 N
|
| 19 |
+
ATOM 9 H ASN A 1 -3.210 -3.384 -2.417 1.00 0.00 H
|
| 20 |
+
ATOM 10 HA ASN A 1 -5.395 -4.347 -3.796 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HB ASN A 1 -6.230 -1.966 -2.090 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HB ASN A 1 -7.157 -2.599 -3.444 1.00 0.00 H
|
| 23 |
+
ATOM 13 1HD2 ASN A 1 -8.798 -4.981 -1.531 1.00 0.00 H
|
| 24 |
+
ATOM 14 2HD2 ASN A 1 -8.729 -3.990 -2.949 1.00 0.00 H
|
| 25 |
+
ATOM 15 N GLN A 2 -3.502 -2.189 -4.316 1.00 0.00 N
|
| 26 |
+
ATOM 16 CA GLN A 2 -2.904 -1.406 -5.392 1.00 0.00 C
|
| 27 |
+
ATOM 17 C GLN A 2 -1.381 -1.428 -5.308 1.00 0.00 C
|
| 28 |
+
ATOM 18 O GLN A 2 -0.816 -1.567 -4.221 1.00 0.00 O
|
| 29 |
+
ATOM 19 CB GLN A 2 -3.412 0.036 -5.354 1.00 0.00 C
|
| 30 |
+
ATOM 20 CG GLN A 2 -4.914 0.165 -5.568 1.00 0.00 C
|
| 31 |
+
ATOM 21 CD GLN A 2 -5.333 1.569 -5.961 1.00 0.00 C
|
| 32 |
+
ATOM 22 OE1 GLN A 2 -5.026 2.037 -7.062 1.00 0.00 O
|
| 33 |
+
ATOM 23 NE2 GLN A 2 -6.035 2.252 -5.064 1.00 0.00 N
|
| 34 |
+
ATOM 24 H GLN A 2 -2.918 -2.509 -3.557 1.00 0.00 H
|
| 35 |
+
ATOM 25 HA GLN A 2 -3.192 -1.851 -6.344 1.00 0.00 H
|
| 36 |
+
ATOM 26 1HB GLN A 2 -3.166 0.483 -4.391 1.00 0.00 H
|
| 37 |
+
ATOM 27 2HB GLN A 2 -2.908 0.620 -6.124 1.00 0.00 H
|
| 38 |
+
ATOM 28 1HG GLN A 2 -5.217 -0.514 -6.365 1.00 0.00 H
|
| 39 |
+
ATOM 29 2HG GLN A 2 -5.426 -0.094 -4.641 1.00 0.00 H
|
| 40 |
+
ATOM 30 1HE2 GLN A 2 -6.338 3.184 -5.269 1.00 0.00 H
|
| 41 |
+
ATOM 31 2HE2 GLN A 2 -6.261 1.836 -4.183 1.00 0.00 H
|
| 42 |
+
ATOM 32 N THR A 3 -0.724 -1.282 -6.600 1.00 0.00 N
|
| 43 |
+
ATOM 33 CA THR A 3 0.723 -1.417 -6.719 1.00 0.00 C
|
| 44 |
+
ATOM 34 C THR A 3 1.342 -0.136 -7.272 1.00 0.00 C
|
| 45 |
+
ATOM 35 O THR A 3 0.736 0.545 -8.101 1.00 0.00 O
|
| 46 |
+
ATOM 36 CB THR A 3 1.100 -2.604 -7.625 1.00 0.00 C
|
| 47 |
+
ATOM 37 OG1 THR A 3 0.652 -2.340 -8.960 1.00 0.00 O
|
| 48 |
+
ATOM 38 CG2 THR A 3 0.459 -3.897 -7.132 1.00 0.00 C
|
| 49 |
+
ATOM 39 H THR A 3 -1.269 -1.085 -7.427 1.00 0.00 H
|
| 50 |
+
ATOM 40 HA THR A 3 1.136 -1.600 -5.727 1.00 0.00 H
|
| 51 |
+
ATOM 41 HB THR A 3 2.183 -2.728 -7.631 1.00 0.00 H
|
| 52 |
+
ATOM 42 HG1 THR A 3 0.218 -1.484 -8.988 1.00 0.00 H
|
| 53 |
+
ATOM 43 1HG2 THR A 3 0.743 -4.718 -7.790 1.00 0.00 H
|
| 54 |
+
ATOM 44 2HG2 THR A 3 0.800 -4.109 -6.119 1.00 0.00 H
|
| 55 |
+
ATOM 45 3HG2 THR A 3 -0.625 -3.789 -7.134 1.00 0.00 H
|
| 56 |
+
ATOM 46 N PHE A 4 2.321 0.218 -6.550 1.00 0.00 N
|
| 57 |
+
ATOM 47 CA PHE A 4 3.209 1.257 -7.058 1.00 0.00 C
|
| 58 |
+
ATOM 48 C PHE A 4 4.629 0.726 -7.217 1.00 0.00 C
|
| 59 |
+
ATOM 49 O PHE A 4 4.974 -0.315 -6.655 1.00 0.00 O
|
| 60 |
+
ATOM 50 CB PHE A 4 3.205 2.473 -6.125 1.00 0.00 C
|
| 61 |
+
ATOM 51 CG PHE A 4 1.848 3.098 -5.949 1.00 0.00 C
|
| 62 |
+
ATOM 52 CD1 PHE A 4 1.385 4.052 -6.848 1.00 0.00 C
|
| 63 |
+
ATOM 53 CD2 PHE A 4 1.034 2.733 -4.885 1.00 0.00 C
|
| 64 |
+
ATOM 54 CE1 PHE A 4 0.129 4.633 -6.688 1.00 0.00 C
|
| 65 |
+
ATOM 55 CE2 PHE A 4 -0.222 3.309 -4.718 1.00 0.00 C
|
| 66 |
+
ATOM 56 CZ PHE A 4 -0.672 4.259 -5.620 1.00 0.00 C
|
| 67 |
+
ATOM 57 H PHE A 4 2.507 -0.189 -5.645 1.00 0.00 H
|
| 68 |
+
ATOM 58 HA PHE A 4 2.850 1.570 -8.039 1.00 0.00 H
|
| 69 |
+
ATOM 59 1HB PHE A 4 3.574 2.179 -5.143 1.00 0.00 H
|
| 70 |
+
ATOM 60 2HB PHE A 4 3.881 3.233 -6.515 1.00 0.00 H
|
| 71 |
+
ATOM 61 HD1 PHE A 4 2.017 4.344 -7.687 1.00 0.00 H
|
| 72 |
+
ATOM 62 HD2 PHE A 4 1.389 1.985 -4.175 1.00 0.00 H
|
| 73 |
+
ATOM 63 HE1 PHE A 4 -0.221 5.379 -7.402 1.00 0.00 H
|
| 74 |
+
ATOM 64 HE2 PHE A 4 -0.851 3.014 -3.878 1.00 0.00 H
|
| 75 |
+
ATOM 65 HZ PHE A 4 -1.654 4.712 -5.489 1.00 0.00 H
|
| 76 |
+
ATOM 66 N PRO A 5 5.156 1.239 -8.022 1.00 0.00 N
|
| 77 |
+
ATOM 67 CA PRO A 5 6.399 0.682 -8.562 1.00 0.00 C
|
| 78 |
+
ATOM 68 C PRO A 5 7.336 0.165 -7.472 1.00 0.00 C
|
| 79 |
+
ATOM 69 O PRO A 5 7.951 -0.892 -7.633 1.00 0.00 O
|
| 80 |
+
ATOM 70 CB PRO A 5 7.024 1.868 -9.301 1.00 0.00 C
|
| 81 |
+
ATOM 71 CG PRO A 5 5.870 2.751 -9.652 1.00 0.00 C
|
| 82 |
+
ATOM 72 CD PRO A 5 4.824 2.616 -8.582 1.00 0.00 C
|
| 83 |
+
ATOM 73 HA PRO A 5 6.157 -0.132 -9.262 1.00 0.00 H
|
| 84 |
+
ATOM 74 1HB PRO A 5 7.757 2.371 -8.653 1.00 0.00 H
|
| 85 |
+
ATOM 75 2HB PRO A 5 7.569 1.514 -10.189 1.00 0.00 H
|
| 86 |
+
ATOM 76 1HG PRO A 5 6.203 3.796 -9.737 1.00 0.00 H
|
| 87 |
+
ATOM 77 2HG PRO A 5 5.459 2.468 -10.632 1.00 0.00 H
|
| 88 |
+
ATOM 78 1HD PRO A 5 4.953 3.417 -7.839 1.00 0.00 H
|
| 89 |
+
ATOM 79 2HD PRO A 5 3.824 2.666 -9.038 1.00 0.00 H
|
| 90 |
+
ATOM 80 N GLU A 6 7.016 0.601 -6.275 1.00 0.00 N
|
| 91 |
+
ATOM 81 CA GLU A 6 7.941 0.233 -5.208 1.00 0.00 C
|
| 92 |
+
ATOM 82 C GLU A 6 7.197 -0.342 -4.006 1.00 0.00 C
|
| 93 |
+
ATOM 83 O GLU A 6 7.787 -1.044 -3.182 1.00 0.00 O
|
| 94 |
+
ATOM 84 CB GLU A 6 8.776 1.443 -4.779 1.00 0.00 C
|
| 95 |
+
ATOM 85 CG GLU A 6 10.111 1.555 -5.501 1.00 0.00 C
|
| 96 |
+
ATOM 86 CD GLU A 6 10.184 2.743 -6.447 1.00 0.00 C
|
| 97 |
+
ATOM 87 OE1 GLU A 6 11.177 2.860 -7.200 1.00 0.00 O
|
| 98 |
+
ATOM 88 OE2 GLU A 6 9.240 3.565 -6.434 1.00 0.00 O
|
| 99 |
+
ATOM 89 H GLU A 6 6.201 1.154 -6.051 1.00 0.00 H
|
| 100 |
+
ATOM 90 HA GLU A 6 8.614 -0.538 -5.584 1.00 0.00 H
|
| 101 |
+
ATOM 91 1HB GLU A 6 8.212 2.358 -4.963 1.00 0.00 H
|
| 102 |
+
ATOM 92 2HB GLU A 6 8.972 1.389 -3.708 1.00 0.00 H
|
| 103 |
+
ATOM 93 1HG GLU A 6 10.906 1.649 -4.761 1.00 0.00 H
|
| 104 |
+
ATOM 94 2HG GLU A 6 10.285 0.640 -6.066 1.00 0.00 H
|
| 105 |
+
ATOM 95 N TYR A 7 6.153 -0.346 -4.057 1.00 0.00 N
|
| 106 |
+
ATOM 96 CA TYR A 7 5.394 -0.896 -2.940 1.00 0.00 C
|
| 107 |
+
ATOM 97 C TYR A 7 4.063 -1.466 -3.413 1.00 0.00 C
|
| 108 |
+
ATOM 98 O TYR A 7 3.509 -1.014 -4.418 1.00 0.00 O
|
| 109 |
+
ATOM 99 CB TYR A 7 5.154 0.176 -1.873 1.00 0.00 C
|
| 110 |
+
ATOM 100 CG TYR A 7 6.416 0.857 -1.401 1.00 0.00 C
|
| 111 |
+
ATOM 101 CD1 TYR A 7 7.218 0.278 -0.420 1.00 0.00 C
|
| 112 |
+
ATOM 102 CD2 TYR A 7 6.808 2.080 -1.933 1.00 0.00 C
|
| 113 |
+
ATOM 103 CE1 TYR A 7 8.380 0.902 0.020 1.00 0.00 C
|
| 114 |
+
ATOM 104 CE2 TYR A 7 7.968 2.714 -1.502 1.00 0.00 C
|
| 115 |
+
ATOM 105 CZ TYR A 7 8.747 2.118 -0.527 1.00 0.00 C
|
| 116 |
+
ATOM 106 OH TYR A 7 9.897 2.740 -0.095 1.00 0.00 O
|
| 117 |
+
ATOM 107 H TYR A 7 5.656 0.020 -4.857 1.00 0.00 H
|
| 118 |
+
ATOM 108 HA TYR A 7 5.972 -1.707 -2.495 1.00 0.00 H
|
| 119 |
+
ATOM 109 1HB TYR A 7 4.482 0.939 -2.268 1.00 0.00 H
|
| 120 |
+
ATOM 110 2HB TYR A 7 4.666 -0.274 -1.009 1.00 0.00 H
|
| 121 |
+
ATOM 111 HD1 TYR A 7 6.938 -0.681 0.017 1.00 0.00 H
|
| 122 |
+
ATOM 112 HD2 TYR A 7 6.202 2.560 -2.702 1.00 0.00 H
|
| 123 |
+
ATOM 113 HE1 TYR A 7 8.993 0.432 0.788 1.00 0.00 H
|
| 124 |
+
ATOM 114 HE2 TYR A 7 8.257 3.674 -1.932 1.00 0.00 H
|
| 125 |
+
ATOM 115 HH TYR A 7 10.009 3.568 -0.568 1.00 0.00 H
|
| 126 |
+
ATOM 116 N THR A 8 3.699 -2.478 -2.563 1.00 0.00 N
|
| 127 |
+
ATOM 117 CA THR A 8 2.391 -3.090 -2.767 1.00 0.00 C
|
| 128 |
+
ATOM 118 C THR A 8 1.530 -2.953 -1.514 1.00 0.00 C
|
| 129 |
+
ATOM 119 O THR A 8 2.000 -3.199 -0.402 1.00 0.00 O
|
| 130 |
+
ATOM 120 CB THR A 8 2.522 -4.577 -3.143 1.00 0.00 C
|
| 131 |
+
ATOM 121 OG1 THR A 8 3.250 -4.690 -4.372 1.00 0.00 O
|
| 132 |
+
ATOM 122 CG2 THR A 8 1.151 -5.223 -3.317 1.00 0.00 C
|
| 133 |
+
ATOM 123 H THR A 8 4.287 -2.813 -1.814 1.00 0.00 H
|
| 134 |
+
ATOM 124 HA THR A 8 1.891 -2.573 -3.587 1.00 0.00 H
|
| 135 |
+
ATOM 125 HB THR A 8 3.063 -5.105 -2.358 1.00 0.00 H
|
| 136 |
+
ATOM 126 HG1 THR A 8 3.491 -3.814 -4.682 1.00 0.00 H
|
| 137 |
+
ATOM 127 1HG2 THR A 8 1.275 -6.273 -3.582 1.00 0.00 H
|
| 138 |
+
ATOM 128 2HG2 THR A 8 0.592 -5.147 -2.385 1.00 0.00 H
|
| 139 |
+
ATOM 129 3HG2 THR A 8 0.606 -4.711 -4.109 1.00 0.00 H
|
| 140 |
+
ATOM 130 N PHE A 9 0.453 -2.626 -1.845 1.00 0.00 N
|
| 141 |
+
ATOM 131 CA PHE A 9 -0.555 -2.614 -0.791 1.00 0.00 C
|
| 142 |
+
ATOM 132 C PHE A 9 -1.777 -3.427 -1.201 1.00 0.00 C
|
| 143 |
+
ATOM 133 O PHE A 9 -2.018 -3.639 -2.392 1.00 0.00 O
|
| 144 |
+
ATOM 134 CB PHE A 9 -0.969 -1.177 -0.458 1.00 0.00 C
|
| 145 |
+
ATOM 135 CG PHE A 9 0.161 -0.323 0.050 1.00 0.00 C
|
| 146 |
+
ATOM 136 CD1 PHE A 9 0.478 -0.296 1.402 1.00 0.00 C
|
| 147 |
+
ATOM 137 CD2 PHE A 9 0.907 0.455 -0.827 1.00 0.00 C
|
| 148 |
+
ATOM 138 CE1 PHE A 9 1.523 0.494 1.875 1.00 0.00 C
|
| 149 |
+
ATOM 139 CE2 PHE A 9 1.953 1.247 -0.362 1.00 0.00 C
|
| 150 |
+
ATOM 140 CZ PHE A 9 2.259 1.266 0.989 1.00 0.00 C
|
| 151 |
+
ATOM 141 H PHE A 9 0.187 -2.361 -2.783 1.00 0.00 H
|
| 152 |
+
ATOM 142 HA PHE A 9 -0.126 -3.069 0.103 1.00 0.00 H
|
| 153 |
+
ATOM 143 1HB PHE A 9 -1.381 -0.702 -1.347 1.00 0.00 H
|
| 154 |
+
ATOM 144 2HB PHE A 9 -1.752 -1.190 0.299 1.00 0.00 H
|
| 155 |
+
ATOM 145 HD1 PHE A 9 -0.102 -0.904 2.097 1.00 0.00 H
|
| 156 |
+
ATOM 146 HD2 PHE A 9 0.666 0.440 -1.890 1.00 0.00 H
|
| 157 |
+
ATOM 147 HE1 PHE A 9 1.760 0.504 2.939 1.00 0.00 H
|
| 158 |
+
ATOM 148 HE2 PHE A 9 2.531 1.853 -1.060 1.00 0.00 H
|
| 159 |
+
ATOM 149 HZ PHE A 9 3.075 1.887 1.354 1.00 0.00 H
|
| 160 |
+
ATOM 150 N GLU A 10 -2.301 -3.812 -0.189 1.00 0.00 N
|
| 161 |
+
ATOM 151 CA GLU A 10 -3.399 -4.770 -0.281 1.00 0.00 C
|
| 162 |
+
ATOM 152 C GLU A 10 -4.505 -4.256 -1.198 1.00 0.00 C
|
| 163 |
+
ATOM 153 O GLU A 10 -5.690 -4.409 -0.903 1.00 0.00 O
|
| 164 |
+
ATOM 154 CB GLU A 10 -3.967 -5.073 1.108 1.00 0.00 C
|
| 165 |
+
ATOM 155 CG GLU A 10 -3.926 -6.548 1.481 1.00 0.00 C
|
| 166 |
+
ATOM 156 CD GLU A 10 -4.345 -6.816 2.918 1.00 0.00 C
|
| 167 |
+
ATOM 157 OE1 GLU A 10 -4.966 -7.870 3.182 1.00 0.00 O
|
| 168 |
+
ATOM 158 OE2 GLU A 10 -4.051 -5.964 3.786 1.00 0.00 O
|
| 169 |
+
ATOM 159 H GLU A 10 -2.003 -3.491 0.721 1.00 0.00 H
|
| 170 |
+
ATOM 160 HA GLU A 10 -3.015 -5.696 -0.709 1.00 0.00 H
|
| 171 |
+
ATOM 161 1HB GLU A 10 -3.407 -4.517 1.860 1.00 0.00 H
|
| 172 |
+
ATOM 162 2HB GLU A 10 -5.003 -4.738 1.158 1.00 0.00 H
|
| 173 |
+
ATOM 163 1HG GLU A 10 -4.590 -7.099 0.816 1.00 0.00 H
|
| 174 |
+
ATOM 164 2HG GLU A 10 -2.914 -6.922 1.330 1.00 0.00 H
|
| 175 |
+
TER
|
| 176 |
+
score 515.618
|
| 177 |
+
silent_score 515.618
|
| 178 |
+
time 0
|
| 179 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_235_0001.pdb
ADDED
|
@@ -0,0 +1,167 @@
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|
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|
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|
|
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|
|
|
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|
|
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|
|
|
|
|
|
|
|
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|
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|
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|
|
|
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|
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|
|
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|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N VAL A 1 C MET A 10 1.45
|
| 11 |
+
ATOM 1 N VAL A 1 -6.106 0.020 -2.084 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA VAL A 1 -5.285 0.748 -3.047 1.00 0.00 C
|
| 13 |
+
ATOM 3 C VAL A 1 -4.150 -0.147 -3.540 1.00 0.00 C
|
| 14 |
+
ATOM 4 O VAL A 1 -3.448 -0.771 -2.744 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB VAL A 1 -4.713 2.047 -2.438 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG1 VAL A 1 -5.835 3.033 -2.117 1.00 0.00 C
|
| 17 |
+
ATOM 7 CG2 VAL A 1 -3.898 1.734 -1.184 1.00 0.00 C
|
| 18 |
+
ATOM 8 H VAL A 1 -5.719 -0.206 -1.179 1.00 0.00 H
|
| 19 |
+
ATOM 9 HA VAL A 1 -5.910 1.019 -3.899 1.00 0.00 H
|
| 20 |
+
ATOM 10 HB VAL A 1 -4.070 2.530 -3.174 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HG1 VAL A 1 -5.410 3.941 -1.689 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HG1 VAL A 1 -6.374 3.281 -3.031 1.00 0.00 H
|
| 23 |
+
ATOM 13 3HG1 VAL A 1 -6.521 2.582 -1.401 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HG2 VAL A 1 -3.501 2.659 -0.768 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HG2 VAL A 1 -4.537 1.248 -0.446 1.00 0.00 H
|
| 26 |
+
ATOM 16 3HG2 VAL A 1 -3.073 1.070 -1.443 1.00 0.00 H
|
| 27 |
+
ATOM 17 N PRO A 2 -4.014 -0.174 -4.855 1.00 0.00 N
|
| 28 |
+
ATOM 18 CA PRO A 2 -2.971 -1.094 -5.315 1.00 0.00 C
|
| 29 |
+
ATOM 19 C PRO A 2 -1.710 -1.033 -4.456 1.00 0.00 C
|
| 30 |
+
ATOM 20 O PRO A 2 -1.243 0.056 -4.115 1.00 0.00 O
|
| 31 |
+
ATOM 21 CB PRO A 2 -2.684 -0.617 -6.741 1.00 0.00 C
|
| 32 |
+
ATOM 22 CG PRO A 2 -3.931 0.088 -7.166 1.00 0.00 C
|
| 33 |
+
ATOM 23 CD PRO A 2 -4.527 0.768 -5.967 1.00 0.00 C
|
| 34 |
+
ATOM 24 HA PRO A 2 -3.369 -2.120 -5.318 1.00 0.00 H
|
| 35 |
+
ATOM 25 1HB PRO A 2 -1.804 0.043 -6.747 1.00 0.00 H
|
| 36 |
+
ATOM 26 2HB PRO A 2 -2.446 -1.477 -7.384 1.00 0.00 H
|
| 37 |
+
ATOM 27 1HG PRO A 2 -3.703 0.822 -7.953 1.00 0.00 H
|
| 38 |
+
ATOM 28 2HG PRO A 2 -4.644 -0.629 -7.598 1.00 0.00 H
|
| 39 |
+
ATOM 29 1HD PRO A 2 -4.128 1.790 -5.889 1.00 0.00 H
|
| 40 |
+
ATOM 30 2HD PRO A 2 -5.623 0.785 -6.061 1.00 0.00 H
|
| 41 |
+
ATOM 31 N GLY A 3 -1.392 -2.217 -3.771 1.00 0.00 N
|
| 42 |
+
ATOM 32 CA GLY A 3 -0.118 -2.315 -3.075 1.00 0.00 C
|
| 43 |
+
ATOM 33 C GLY A 3 -0.247 -2.168 -1.571 1.00 0.00 C
|
| 44 |
+
ATOM 34 O GLY A 3 0.722 -2.371 -0.837 1.00 0.00 O
|
| 45 |
+
ATOM 35 H GLY A 3 -2.026 -3.003 -3.749 1.00 0.00 H
|
| 46 |
+
ATOM 36 1HA GLY A 3 0.343 -3.279 -3.293 1.00 0.00 H
|
| 47 |
+
ATOM 37 2HA GLY A 3 0.558 -1.545 -3.444 1.00 0.00 H
|
| 48 |
+
ATOM 38 N LYS A 4 -1.240 -1.746 -1.358 1.00 0.00 N
|
| 49 |
+
ATOM 39 CA LYS A 4 -1.526 -1.700 0.074 1.00 0.00 C
|
| 50 |
+
ATOM 40 C LYS A 4 -3.000 -1.979 0.349 1.00 0.00 C
|
| 51 |
+
ATOM 41 O LYS A 4 -3.868 -1.591 -0.435 1.00 0.00 O
|
| 52 |
+
ATOM 42 CB LYS A 4 -1.131 -0.342 0.656 1.00 0.00 C
|
| 53 |
+
ATOM 43 CG LYS A 4 0.344 -0.005 0.497 1.00 0.00 C
|
| 54 |
+
ATOM 44 CD LYS A 4 0.677 1.349 1.110 1.00 0.00 C
|
| 55 |
+
ATOM 45 CE LYS A 4 2.165 1.658 1.011 1.00 0.00 C
|
| 56 |
+
ATOM 46 NZ LYS A 4 2.452 3.097 1.291 1.00 0.00 N
|
| 57 |
+
ATOM 47 H LYS A 4 -1.934 -1.407 -2.009 1.00 0.00 H
|
| 58 |
+
ATOM 48 HA LYS A 4 -0.940 -2.475 0.569 1.00 0.00 H
|
| 59 |
+
ATOM 49 1HB LYS A 4 -1.711 0.444 0.172 1.00 0.00 H
|
| 60 |
+
ATOM 50 2HB LYS A 4 -1.370 -0.318 1.719 1.00 0.00 H
|
| 61 |
+
ATOM 51 1HG LYS A 4 0.947 -0.771 0.985 1.00 0.00 H
|
| 62 |
+
ATOM 52 2HG LYS A 4 0.601 0.014 -0.562 1.00 0.00 H
|
| 63 |
+
ATOM 53 1HD LYS A 4 0.119 2.130 0.592 1.00 0.00 H
|
| 64 |
+
ATOM 54 2HD LYS A 4 0.386 1.354 2.160 1.00 0.00 H
|
| 65 |
+
ATOM 55 1HE LYS A 4 2.712 1.044 1.725 1.00 0.00 H
|
| 66 |
+
ATOM 56 2HE LYS A 4 2.521 1.416 0.010 1.00 0.00 H
|
| 67 |
+
ATOM 57 1HZ LYS A 4 3.446 3.264 1.216 1.00 0.00 H
|
| 68 |
+
ATOM 58 2HZ LYS A 4 1.962 3.675 0.622 1.00 0.00 H
|
| 69 |
+
ATOM 59 3HZ LYS A 4 2.142 3.327 2.224 1.00 0.00 H
|
| 70 |
+
ATOM 60 N ARG A 5 -3.101 -2.955 1.614 1.00 0.00 N
|
| 71 |
+
ATOM 61 CA ARG A 5 -4.440 -3.114 2.171 1.00 0.00 C
|
| 72 |
+
ATOM 62 C ARG A 5 -4.496 -2.617 3.612 1.00 0.00 C
|
| 73 |
+
ATOM 63 O ARG A 5 -3.737 -3.082 4.464 1.00 0.00 O
|
| 74 |
+
ATOM 64 CB ARG A 5 -4.880 -4.578 2.104 1.00 0.00 C
|
| 75 |
+
ATOM 65 CG ARG A 5 -6.271 -4.829 2.665 1.00 0.00 C
|
| 76 |
+
ATOM 66 CD ARG A 5 -6.664 -6.296 2.561 1.00 0.00 C
|
| 77 |
+
ATOM 67 NE ARG A 5 -7.672 -6.512 1.527 1.00 0.00 N
|
| 78 |
+
ATOM 68 CZ ARG A 5 -7.641 -7.496 0.632 1.00 0.00 C
|
| 79 |
+
ATOM 69 NH1 ARG A 5 -6.648 -8.378 0.628 1.00 0.00 N
|
| 80 |
+
ATOM 70 NH2 ARG A 5 -8.611 -7.599 -0.265 1.00 0.00 N
|
| 81 |
+
ATOM 71 H ARG A 5 -2.330 -3.451 2.038 1.00 0.00 H
|
| 82 |
+
ATOM 72 HA ARG A 5 -5.134 -2.515 1.580 1.00 0.00 H
|
| 83 |
+
ATOM 73 1HB ARG A 5 -4.866 -4.915 1.068 1.00 0.00 H
|
| 84 |
+
ATOM 74 2HB ARG A 5 -4.174 -5.196 2.659 1.00 0.00 H
|
| 85 |
+
ATOM 75 1HG ARG A 5 -6.297 -4.541 3.716 1.00 0.00 H
|
| 86 |
+
ATOM 76 2HG ARG A 5 -7.000 -4.239 2.109 1.00 0.00 H
|
| 87 |
+
ATOM 77 1HD ARG A 5 -5.786 -6.891 2.313 1.00 0.00 H
|
| 88 |
+
ATOM 78 2HD ARG A 5 -7.072 -6.631 3.514 1.00 0.00 H
|
| 89 |
+
ATOM 79 HE ARG A 5 -8.450 -5.868 1.487 1.00 0.00 H
|
| 90 |
+
ATOM 80 1HH1 ARG A 5 -5.906 -8.306 1.309 1.00 0.00 H
|
| 91 |
+
ATOM 81 2HH1 ARG A 5 -6.635 -9.121 -0.056 1.00 0.00 H
|
| 92 |
+
ATOM 82 1HH2 ARG A 5 -9.370 -6.932 -0.267 1.00 0.00 H
|
| 93 |
+
ATOM 83 2HH2 ARG A 5 -8.592 -8.344 -0.946 1.00 0.00 H
|
| 94 |
+
ATOM 84 N ASN A 6 -5.499 -1.375 3.371 1.00 0.00 N
|
| 95 |
+
ATOM 85 CA ASN A 6 -5.816 -1.072 4.762 1.00 0.00 C
|
| 96 |
+
ATOM 86 C ASN A 6 -7.309 -0.816 4.954 1.00 0.00 C
|
| 97 |
+
ATOM 87 O ASN A 6 -7.894 0.016 4.259 1.00 0.00 O
|
| 98 |
+
ATOM 88 CB ASN A 6 -5.005 0.131 5.249 1.00 0.00 C
|
| 99 |
+
ATOM 89 CG ASN A 6 -5.238 0.439 6.715 1.00 0.00 C
|
| 100 |
+
ATOM 90 OD1 ASN A 6 -5.659 -0.429 7.484 1.00 0.00 O
|
| 101 |
+
ATOM 91 ND2 ASN A 6 -4.966 1.676 7.112 1.00 0.00 N
|
| 102 |
+
ATOM 92 H ASN A 6 -5.917 -0.819 2.639 1.00 0.00 H
|
| 103 |
+
ATOM 93 HA ASN A 6 -5.555 -1.938 5.373 1.00 0.00 H
|
| 104 |
+
ATOM 94 1HB ASN A 6 -3.942 -0.060 5.095 1.00 0.00 H
|
| 105 |
+
ATOM 95 2HB ASN A 6 -5.268 1.010 4.660 1.00 0.00 H
|
| 106 |
+
ATOM 96 1HD2 ASN A 6 -5.101 1.935 8.069 1.00 0.00 H
|
| 107 |
+
ATOM 97 2HD2 ASN A 6 -4.626 2.348 6.455 1.00 0.00 H
|
| 108 |
+
ATOM 98 N GLY A 7 -7.918 -1.747 5.683 1.00 0.00 N
|
| 109 |
+
ATOM 99 CA GLY A 7 -9.355 -1.627 5.871 1.00 0.00 C
|
| 110 |
+
ATOM 100 C GLY A 7 -10.139 -1.759 4.579 1.00 0.00 C
|
| 111 |
+
ATOM 101 O GLY A 7 -9.721 -2.470 3.663 1.00 0.00 O
|
| 112 |
+
ATOM 102 H GLY A 7 -7.430 -2.524 6.106 1.00 0.00 H
|
| 113 |
+
ATOM 103 1HA GLY A 7 -9.696 -2.394 6.566 1.00 0.00 H
|
| 114 |
+
ATOM 104 2HA GLY A 7 -9.584 -0.661 6.321 1.00 0.00 H
|
| 115 |
+
ATOM 105 N ASN A 8 -11.403 -1.606 4.474 1.00 0.00 N
|
| 116 |
+
ATOM 106 CA ASN A 8 -12.377 -1.716 3.393 1.00 0.00 C
|
| 117 |
+
ATOM 107 C ASN A 8 -11.937 -0.930 2.161 1.00 0.00 C
|
| 118 |
+
ATOM 108 O ASN A 8 -12.650 -0.892 1.157 1.00 0.00 O
|
| 119 |
+
ATOM 109 CB ASN A 8 -13.755 -1.243 3.861 1.00 0.00 C
|
| 120 |
+
ATOM 110 CG ASN A 8 -14.305 -2.082 4.997 1.00 0.00 C
|
| 121 |
+
ATOM 111 OD1 ASN A 8 -13.736 -3.117 5.353 1.00 0.00 O
|
| 122 |
+
ATOM 112 ND2 ASN A 8 -15.417 -1.642 5.575 1.00 0.00 N
|
| 123 |
+
ATOM 113 H ASN A 8 -11.721 -1.351 5.398 1.00 0.00 H
|
| 124 |
+
ATOM 114 HA ASN A 8 -12.450 -2.764 3.098 1.00 0.00 H
|
| 125 |
+
ATOM 115 1HB ASN A 8 -13.691 -0.205 4.190 1.00 0.00 H
|
| 126 |
+
ATOM 116 2HB ASN A 8 -14.455 -1.280 3.026 1.00 0.00 H
|
| 127 |
+
ATOM 117 1HD2 ASN A 8 -15.825 -2.156 6.330 1.00 0.00 H
|
| 128 |
+
ATOM 118 2HD2 ASN A 8 -15.846 -0.798 5.255 1.00 0.00 H
|
| 129 |
+
ATOM 119 N HIS A 9 -10.623 -0.587 1.790 1.00 0.00 N
|
| 130 |
+
ATOM 120 CA HIS A 9 -10.198 0.167 0.616 1.00 0.00 C
|
| 131 |
+
ATOM 121 C HIS A 9 -8.901 -0.393 0.042 1.00 0.00 C
|
| 132 |
+
ATOM 122 O HIS A 9 -7.925 -0.582 0.771 1.00 0.00 O
|
| 133 |
+
ATOM 123 CB HIS A 9 -10.023 1.646 0.964 1.00 0.00 C
|
| 134 |
+
ATOM 124 CG HIS A 9 -9.766 2.516 -0.225 1.00 0.00 C
|
| 135 |
+
ATOM 125 ND1 HIS A 9 -10.046 3.865 -0.235 1.00 0.00 N
|
| 136 |
+
ATOM 126 CD2 HIS A 9 -9.252 2.226 -1.444 1.00 0.00 C
|
| 137 |
+
ATOM 127 CE1 HIS A 9 -9.715 4.369 -1.412 1.00 0.00 C
|
| 138 |
+
ATOM 128 NE2 HIS A 9 -9.230 3.395 -2.164 1.00 0.00 N
|
| 139 |
+
ATOM 129 H HIS A 9 -9.925 -0.921 2.439 1.00 0.00 H
|
| 140 |
+
ATOM 130 HA HIS A 9 -10.958 0.089 -0.161 1.00 0.00 H
|
| 141 |
+
ATOM 131 1HB HIS A 9 -10.920 2.010 1.467 1.00 0.00 H
|
| 142 |
+
ATOM 132 2HB HIS A 9 -9.190 1.760 1.657 1.00 0.00 H
|
| 143 |
+
ATOM 133 HD2 HIS A 9 -8.918 1.247 -1.789 1.00 0.00 H
|
| 144 |
+
ATOM 134 HE1 HIS A 9 -9.823 5.411 -1.712 1.00 0.00 H
|
| 145 |
+
ATOM 135 HE2 HIS A 9 -8.897 3.491 -3.113 1.00 0.00 H
|
| 146 |
+
ATOM 136 N MET A 10 -9.227 -0.828 -0.973 1.00 0.00 N
|
| 147 |
+
ATOM 137 CA MET A 10 -7.988 -1.313 -1.573 1.00 0.00 C
|
| 148 |
+
ATOM 138 C MET A 10 -7.434 -0.302 -2.571 1.00 0.00 C
|
| 149 |
+
ATOM 139 O MET A 10 -8.104 0.062 -3.538 1.00 0.00 O
|
| 150 |
+
ATOM 140 CB MET A 10 -8.215 -2.659 -2.263 1.00 0.00 C
|
| 151 |
+
ATOM 141 CG MET A 10 -8.420 -3.816 -1.299 1.00 0.00 C
|
| 152 |
+
ATOM 142 SD MET A 10 -8.527 -5.435 -2.156 1.00 0.00 S
|
| 153 |
+
ATOM 143 CE MET A 10 -10.322 -5.552 -2.395 1.00 0.00 C
|
| 154 |
+
ATOM 144 H MET A 10 -10.094 -0.934 -1.481 1.00 0.00 H
|
| 155 |
+
ATOM 145 HA MET A 10 -7.251 -1.448 -0.782 1.00 0.00 H
|
| 156 |
+
ATOM 146 1HB MET A 10 -9.091 -2.594 -2.907 1.00 0.00 H
|
| 157 |
+
ATOM 147 2HB MET A 10 -7.359 -2.892 -2.897 1.00 0.00 H
|
| 158 |
+
ATOM 148 1HG MET A 10 -7.591 -3.852 -0.593 1.00 0.00 H
|
| 159 |
+
ATOM 149 2HG MET A 10 -9.340 -3.662 -0.736 1.00 0.00 H
|
| 160 |
+
ATOM 150 1HE MET A 10 -10.561 -6.485 -2.906 1.00 0.00 H
|
| 161 |
+
ATOM 151 2HE MET A 10 -10.821 -5.531 -1.425 1.00 0.00 H
|
| 162 |
+
ATOM 152 3HE MET A 10 -10.665 -4.710 -2.997 1.00 0.00 H
|
| 163 |
+
TER
|
| 164 |
+
score 57.538
|
| 165 |
+
silent_score 57.538
|
| 166 |
+
time 0
|
| 167 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_30_0001.pdb
ADDED
|
@@ -0,0 +1,180 @@
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|
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|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N ALA A 1 C GLY A 10 1.30
|
| 11 |
+
ATOM 1 N ALA A 1 2.826 5.873 1.665 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ALA A 1 2.157 6.069 2.949 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ALA A 1 0.792 5.385 2.965 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ALA A 1 0.068 5.446 3.959 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ALA A 1 2.005 7.558 3.248 1.00 0.00 C
|
| 16 |
+
ATOM 6 H ALA A 1 2.680 6.546 0.926 1.00 0.00 H
|
| 17 |
+
ATOM 7 HA ALA A 1 2.773 5.615 3.725 1.00 0.00 H
|
| 18 |
+
ATOM 8 1HB ALA A 1 1.505 7.687 4.208 1.00 0.00 H
|
| 19 |
+
ATOM 9 2HB ALA A 1 2.990 8.024 3.286 1.00 0.00 H
|
| 20 |
+
ATOM 10 3HB ALA A 1 1.412 8.027 2.464 1.00 0.00 H
|
| 21 |
+
ATOM 11 N PHE A 2 0.422 4.799 2.037 1.00 0.00 N
|
| 22 |
+
ATOM 12 CA PHE A 2 -0.863 4.127 1.885 1.00 0.00 C
|
| 23 |
+
ATOM 13 C PHE A 2 -0.684 2.614 1.862 1.00 0.00 C
|
| 24 |
+
ATOM 14 O PHE A 2 0.208 2.099 1.184 1.00 0.00 O
|
| 25 |
+
ATOM 15 CB PHE A 2 -1.567 4.592 0.606 1.00 0.00 C
|
| 26 |
+
ATOM 16 CG PHE A 2 -2.873 3.892 0.343 1.00 0.00 C
|
| 27 |
+
ATOM 17 CD1 PHE A 2 -2.949 2.855 -0.579 1.00 0.00 C
|
| 28 |
+
ATOM 18 CD2 PHE A 2 -4.026 4.271 1.018 1.00 0.00 C
|
| 29 |
+
ATOM 19 CE1 PHE A 2 -4.156 2.205 -0.824 1.00 0.00 C
|
| 30 |
+
ATOM 20 CE2 PHE A 2 -5.236 3.627 0.778 1.00 0.00 C
|
| 31 |
+
ATOM 21 CZ PHE A 2 -5.299 2.595 -0.144 1.00 0.00 C
|
| 32 |
+
ATOM 22 H PHE A 2 1.084 4.772 1.275 1.00 0.00 H
|
| 33 |
+
ATOM 23 HA PHE A 2 -1.491 4.383 2.740 1.00 0.00 H
|
| 34 |
+
ATOM 24 1HB PHE A 2 -1.761 5.662 0.666 1.00 0.00 H
|
| 35 |
+
ATOM 25 2HB PHE A 2 -0.914 4.426 -0.250 1.00 0.00 H
|
| 36 |
+
ATOM 26 HD1 PHE A 2 -2.049 2.551 -1.114 1.00 0.00 H
|
| 37 |
+
ATOM 27 HD2 PHE A 2 -3.976 5.084 1.743 1.00 0.00 H
|
| 38 |
+
ATOM 28 HE1 PHE A 2 -4.199 1.392 -1.549 1.00 0.00 H
|
| 39 |
+
ATOM 29 HE2 PHE A 2 -6.134 3.934 1.314 1.00 0.00 H
|
| 40 |
+
ATOM 30 HZ PHE A 2 -6.246 2.092 -0.335 1.00 0.00 H
|
| 41 |
+
ATOM 31 N LYS A 3 -1.641 1.950 2.710 1.00 0.00 N
|
| 42 |
+
ATOM 32 CA LYS A 3 -1.565 0.499 2.850 1.00 0.00 C
|
| 43 |
+
ATOM 33 C LYS A 3 -2.901 -0.157 2.513 1.00 0.00 C
|
| 44 |
+
ATOM 34 O LYS A 3 -3.945 0.249 3.027 1.00 0.00 O
|
| 45 |
+
ATOM 35 CB LYS A 3 -1.139 0.118 4.269 1.00 0.00 C
|
| 46 |
+
ATOM 36 CG LYS A 3 -0.392 -1.205 4.357 1.00 0.00 C
|
| 47 |
+
ATOM 37 CD LYS A 3 0.056 -1.500 5.782 1.00 0.00 C
|
| 48 |
+
ATOM 38 CE LYS A 3 0.880 -2.779 5.857 1.00 0.00 C
|
| 49 |
+
ATOM 39 NZ LYS A 3 1.438 -2.999 7.224 1.00 0.00 N
|
| 50 |
+
ATOM 40 H LYS A 3 -2.360 2.455 3.208 1.00 0.00 H
|
| 51 |
+
ATOM 41 HA LYS A 3 -0.819 0.122 2.150 1.00 0.00 H
|
| 52 |
+
ATOM 42 1HB LYS A 3 -0.496 0.898 4.678 1.00 0.00 H
|
| 53 |
+
ATOM 43 2HB LYS A 3 -2.020 0.052 4.908 1.00 0.00 H
|
| 54 |
+
ATOM 44 1HG LYS A 3 -1.041 -2.013 4.017 1.00 0.00 H
|
| 55 |
+
ATOM 45 2HG LYS A 3 0.485 -1.171 3.711 1.00 0.00 H
|
| 56 |
+
ATOM 46 1HD LYS A 3 0.658 -0.670 6.154 1.00 0.00 H
|
| 57 |
+
ATOM 47 2HD LYS A 3 -0.819 -1.607 6.424 1.00 0.00 H
|
| 58 |
+
ATOM 48 1HE LYS A 3 0.255 -3.630 5.590 1.00 0.00 H
|
| 59 |
+
ATOM 49 2HE LYS A 3 1.704 -2.723 5.145 1.00 0.00 H
|
| 60 |
+
ATOM 50 1HZ LYS A 3 1.977 -3.853 7.235 1.00 0.00 H
|
| 61 |
+
ATOM 51 2HZ LYS A 3 2.034 -2.222 7.474 1.00 0.00 H
|
| 62 |
+
ATOM 52 3HZ LYS A 3 0.682 -3.070 7.889 1.00 0.00 H
|
| 63 |
+
ATOM 53 N LEU A 4 -2.849 -0.988 1.302 1.00 0.00 N
|
| 64 |
+
ATOM 54 CA LEU A 4 -3.899 -1.971 1.054 1.00 0.00 C
|
| 65 |
+
ATOM 55 C LEU A 4 -3.468 -3.356 1.526 1.00 0.00 C
|
| 66 |
+
ATOM 56 O LEU A 4 -2.279 -3.602 1.739 1.00 0.00 O
|
| 67 |
+
ATOM 57 CB LEU A 4 -4.253 -2.013 -0.435 1.00 0.00 C
|
| 68 |
+
ATOM 58 CG LEU A 4 -4.846 -0.734 -1.027 1.00 0.00 C
|
| 69 |
+
ATOM 59 CD1 LEU A 4 -4.652 -0.710 -2.540 1.00 0.00 C
|
| 70 |
+
ATOM 60 CD2 LEU A 4 -6.324 -0.615 -0.671 1.00 0.00 C
|
| 71 |
+
ATOM 61 H LEU A 4 -2.097 -0.892 0.634 1.00 0.00 H
|
| 72 |
+
ATOM 62 HA LEU A 4 -4.786 -1.678 1.615 1.00 0.00 H
|
| 73 |
+
ATOM 63 1HB LEU A 4 -3.352 -2.245 -1.000 1.00 0.00 H
|
| 74 |
+
ATOM 64 2HB LEU A 4 -4.975 -2.813 -0.598 1.00 0.00 H
|
| 75 |
+
ATOM 65 HG LEU A 4 -4.316 0.131 -0.629 1.00 0.00 H
|
| 76 |
+
ATOM 66 1HD1 LEU A 4 -5.079 0.207 -2.947 1.00 0.00 H
|
| 77 |
+
ATOM 67 2HD1 LEU A 4 -3.587 -0.747 -2.771 1.00 0.00 H
|
| 78 |
+
ATOM 68 3HD1 LEU A 4 -5.151 -1.571 -2.984 1.00 0.00 H
|
| 79 |
+
ATOM 69 1HD2 LEU A 4 -6.729 0.302 -1.100 1.00 0.00 H
|
| 80 |
+
ATOM 70 2HD2 LEU A 4 -6.865 -1.473 -1.071 1.00 0.00 H
|
| 81 |
+
ATOM 71 3HD2 LEU A 4 -6.436 -0.589 0.413 1.00 0.00 H
|
| 82 |
+
ATOM 72 N PRO A 5 -4.324 -4.111 2.053 1.00 0.00 N
|
| 83 |
+
ATOM 73 CA PRO A 5 -4.012 -5.428 2.613 1.00 0.00 C
|
| 84 |
+
ATOM 74 C PRO A 5 -2.883 -6.135 1.866 1.00 0.00 C
|
| 85 |
+
ATOM 75 O PRO A 5 -2.085 -6.850 2.477 1.00 0.00 O
|
| 86 |
+
ATOM 76 CB PRO A 5 -5.328 -6.196 2.466 1.00 0.00 C
|
| 87 |
+
ATOM 77 CG PRO A 5 -6.373 -5.137 2.324 1.00 0.00 C
|
| 88 |
+
ATOM 78 CD PRO A 5 -5.721 -3.891 1.798 1.00 0.00 C
|
| 89 |
+
ATOM 79 HA PRO A 5 -3.742 -5.315 3.673 1.00 0.00 H
|
| 90 |
+
ATOM 80 1HB PRO A 5 -5.280 -6.861 1.591 1.00 0.00 H
|
| 91 |
+
ATOM 81 2HB PRO A 5 -5.491 -6.835 3.347 1.00 0.00 H
|
| 92 |
+
ATOM 82 1HG PRO A 5 -7.167 -5.475 1.642 1.00 0.00 H
|
| 93 |
+
ATOM 83 2HG PRO A 5 -6.851 -4.942 3.295 1.00 0.00 H
|
| 94 |
+
ATOM 84 1HD PRO A 5 -5.924 -3.797 0.721 1.00 0.00 H
|
| 95 |
+
ATOM 85 2HD PRO A 5 -6.106 -3.017 2.344 1.00 0.00 H
|
| 96 |
+
ATOM 86 N GLU A 6 -2.526 -6.002 0.677 1.00 0.00 N
|
| 97 |
+
ATOM 87 CA GLU A 6 -1.597 -6.750 -0.164 1.00 0.00 C
|
| 98 |
+
ATOM 88 C GLU A 6 -0.587 -5.822 -0.832 1.00 0.00 C
|
| 99 |
+
ATOM 89 O GLU A 6 0.268 -6.274 -1.597 1.00 0.00 O
|
| 100 |
+
ATOM 90 CB GLU A 6 -2.358 -7.551 -1.224 1.00 0.00 C
|
| 101 |
+
ATOM 91 CG GLU A 6 -3.259 -8.633 -0.648 1.00 0.00 C
|
| 102 |
+
ATOM 92 CD GLU A 6 -4.193 -9.247 -1.679 1.00 0.00 C
|
| 103 |
+
ATOM 93 OE1 GLU A 6 -3.815 -10.255 -2.318 1.00 0.00 O
|
| 104 |
+
ATOM 94 OE2 GLU A 6 -5.313 -8.715 -1.850 1.00 0.00 O
|
| 105 |
+
ATOM 95 H GLU A 6 -3.012 -5.207 0.287 1.00 0.00 H
|
| 106 |
+
ATOM 96 HA GLU A 6 -1.043 -7.446 0.467 1.00 0.00 H
|
| 107 |
+
ATOM 97 1HB GLU A 6 -2.975 -6.876 -1.817 1.00 0.00 H
|
| 108 |
+
ATOM 98 2HB GLU A 6 -1.648 -8.025 -1.901 1.00 0.00 H
|
| 109 |
+
ATOM 99 1HG GLU A 6 -2.637 -9.423 -0.226 1.00 0.00 H
|
| 110 |
+
ATOM 100 2HG GLU A 6 -3.852 -8.205 0.159 1.00 0.00 H
|
| 111 |
+
ATOM 101 N TYR A 7 -0.642 -4.676 -0.668 1.00 0.00 N
|
| 112 |
+
ATOM 102 CA TYR A 7 0.294 -3.827 -1.397 1.00 0.00 C
|
| 113 |
+
ATOM 103 C TYR A 7 0.769 -2.669 -0.528 1.00 0.00 C
|
| 114 |
+
ATOM 104 O TYR A 7 0.020 -2.167 0.313 1.00 0.00 O
|
| 115 |
+
ATOM 105 CB TYR A 7 -0.353 -3.289 -2.677 1.00 0.00 C
|
| 116 |
+
ATOM 106 CG TYR A 7 0.076 -4.018 -3.927 1.00 0.00 C
|
| 117 |
+
ATOM 107 CD1 TYR A 7 1.203 -3.614 -4.639 1.00 0.00 C
|
| 118 |
+
ATOM 108 CD2 TYR A 7 -0.644 -5.110 -4.398 1.00 0.00 C
|
| 119 |
+
ATOM 109 CE1 TYR A 7 1.602 -4.282 -5.793 1.00 0.00 C
|
| 120 |
+
ATOM 110 CE2 TYR A 7 -0.255 -5.784 -5.551 1.00 0.00 C
|
| 121 |
+
ATOM 111 CZ TYR A 7 0.868 -5.364 -6.240 1.00 0.00 C
|
| 122 |
+
ATOM 112 OH TYR A 7 1.257 -6.028 -7.381 1.00 0.00 O
|
| 123 |
+
ATOM 113 H TYR A 7 -1.310 -4.248 -0.043 1.00 0.00 H
|
| 124 |
+
ATOM 114 HA TYR A 7 1.163 -4.426 -1.671 1.00 0.00 H
|
| 125 |
+
ATOM 115 1HB TYR A 7 -1.438 -3.362 -2.595 1.00 0.00 H
|
| 126 |
+
ATOM 116 2HB TYR A 7 -0.104 -2.235 -2.795 1.00 0.00 H
|
| 127 |
+
ATOM 117 HD1 TYR A 7 1.789 -2.761 -4.295 1.00 0.00 H
|
| 128 |
+
ATOM 118 HD2 TYR A 7 -1.530 -5.451 -3.862 1.00 0.00 H
|
| 129 |
+
ATOM 119 HE1 TYR A 7 2.487 -3.951 -6.336 1.00 0.00 H
|
| 130 |
+
ATOM 120 HE2 TYR A 7 -0.835 -6.636 -5.906 1.00 0.00 H
|
| 131 |
+
ATOM 121 HH TYR A 7 0.646 -6.748 -7.555 1.00 0.00 H
|
| 132 |
+
ATOM 122 N HIS A 8 2.166 -2.363 -0.720 1.00 0.00 N
|
| 133 |
+
ATOM 123 CA HIS A 8 2.729 -1.148 -0.141 1.00 0.00 C
|
| 134 |
+
ATOM 124 C HIS A 8 3.012 -0.105 -1.217 1.00 0.00 C
|
| 135 |
+
ATOM 125 O HIS A 8 3.769 -0.364 -2.155 1.00 0.00 O
|
| 136 |
+
ATOM 126 CB HIS A 8 4.011 -1.468 0.631 1.00 0.00 C
|
| 137 |
+
ATOM 127 CG HIS A 8 4.549 -0.307 1.406 1.00 0.00 C
|
| 138 |
+
ATOM 128 ND1 HIS A 8 4.822 -0.377 2.755 1.00 0.00 N
|
| 139 |
+
ATOM 129 CD2 HIS A 8 4.867 0.950 1.019 1.00 0.00 C
|
| 140 |
+
ATOM 130 CE1 HIS A 8 5.285 0.793 3.165 1.00 0.00 C
|
| 141 |
+
ATOM 131 NE2 HIS A 8 5.322 1.615 2.131 1.00 0.00 N
|
| 142 |
+
ATOM 132 H HIS A 8 2.765 -2.978 -1.251 1.00 0.00 H
|
| 143 |
+
ATOM 133 HA HIS A 8 2.013 -0.711 0.555 1.00 0.00 H
|
| 144 |
+
ATOM 134 1HB HIS A 8 3.822 -2.286 1.327 1.00 0.00 H
|
| 145 |
+
ATOM 135 2HB HIS A 8 4.781 -1.801 -0.064 1.00 0.00 H
|
| 146 |
+
ATOM 136 HD2 HIS A 8 4.777 1.359 0.012 1.00 0.00 H
|
| 147 |
+
ATOM 137 HE1 HIS A 8 5.586 1.038 4.183 1.00 0.00 H
|
| 148 |
+
ATOM 138 HE2 HIS A 8 5.633 2.576 2.151 1.00 0.00 H
|
| 149 |
+
ATOM 139 N PHE A 9 2.147 0.986 -0.920 1.00 0.00 N
|
| 150 |
+
ATOM 140 CA PHE A 9 2.351 2.131 -1.800 1.00 0.00 C
|
| 151 |
+
ATOM 141 C PHE A 9 2.734 3.369 -0.997 1.00 0.00 C
|
| 152 |
+
ATOM 142 O PHE A 9 1.867 4.048 -0.442 1.00 0.00 O
|
| 153 |
+
ATOM 143 CB PHE A 9 1.090 2.409 -2.624 1.00 0.00 C
|
| 154 |
+
ATOM 144 CG PHE A 9 0.594 1.216 -3.395 1.00 0.00 C
|
| 155 |
+
ATOM 145 CD1 PHE A 9 0.999 1.000 -4.706 1.00 0.00 C
|
| 156 |
+
ATOM 146 CD2 PHE A 9 -0.279 0.308 -2.808 1.00 0.00 C
|
| 157 |
+
ATOM 147 CE1 PHE A 9 0.542 -0.103 -5.423 1.00 0.00 C
|
| 158 |
+
ATOM 148 CE2 PHE A 9 -0.740 -0.797 -3.517 1.00 0.00 C
|
| 159 |
+
ATOM 149 CZ PHE A 9 -0.330 -1.000 -4.825 1.00 0.00 C
|
| 160 |
+
ATOM 150 H PHE A 9 1.444 1.040 -0.197 1.00 0.00 H
|
| 161 |
+
ATOM 151 HA PHE A 9 3.169 1.901 -2.484 1.00 0.00 H
|
| 162 |
+
ATOM 152 1HB PHE A 9 0.291 2.744 -1.964 1.00 0.00 H
|
| 163 |
+
ATOM 153 2HB PHE A 9 1.288 3.213 -3.332 1.00 0.00 H
|
| 164 |
+
ATOM 154 HD1 PHE A 9 1.685 1.706 -5.175 1.00 0.00 H
|
| 165 |
+
ATOM 155 HD2 PHE A 9 -0.602 0.468 -1.779 1.00 0.00 H
|
| 166 |
+
ATOM 156 HE1 PHE A 9 0.870 -0.258 -6.450 1.00 0.00 H
|
| 167 |
+
ATOM 157 HE2 PHE A 9 -1.424 -1.502 -3.045 1.00 0.00 H
|
| 168 |
+
ATOM 158 HZ PHE A 9 -0.694 -1.862 -5.382 1.00 0.00 H
|
| 169 |
+
ATOM 159 N GLY A 10 3.808 3.666 -0.719 1.00 0.00 N
|
| 170 |
+
ATOM 160 CA GLY A 10 4.242 4.806 0.073 1.00 0.00 C
|
| 171 |
+
ATOM 161 C GLY A 10 3.604 4.855 1.448 1.00 0.00 C
|
| 172 |
+
ATOM 162 O GLY A 10 3.828 3.975 2.279 1.00 0.00 O
|
| 173 |
+
ATOM 163 H GLY A 10 4.501 3.032 -1.090 1.00 0.00 H
|
| 174 |
+
ATOM 164 1HA GLY A 10 5.325 4.775 0.192 1.00 0.00 H
|
| 175 |
+
ATOM 165 2HA GLY A 10 4.003 5.728 -0.455 1.00 0.00 H
|
| 176 |
+
TER
|
| 177 |
+
score 102.795
|
| 178 |
+
silent_score 102.795
|
| 179 |
+
time 0
|
| 180 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_4_0001.pdb
ADDED
|
@@ -0,0 +1,160 @@
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|
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|
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|
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|
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|
|
|
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|
|
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|
|
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|
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|
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|
|
|
|
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|
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|
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|
|
|
|
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|
|
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|
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|
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|
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|
|
|
|
|
|
|
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|
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|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N VAL A 1 C THR A 10 1.28
|
| 11 |
+
ATOM 1 N VAL A 1 5.703 7.709 6.789 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA VAL A 1 7.075 7.625 6.299 1.00 0.00 C
|
| 13 |
+
ATOM 3 C VAL A 1 7.142 6.668 5.111 1.00 0.00 C
|
| 14 |
+
ATOM 4 O VAL A 1 7.613 5.538 5.238 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB VAL A 1 8.047 7.166 7.409 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG1 VAL A 1 9.489 7.184 6.906 1.00 0.00 C
|
| 17 |
+
ATOM 7 CG2 VAL A 1 7.898 8.049 8.647 1.00 0.00 C
|
| 18 |
+
ATOM 8 H VAL A 1 5.384 7.040 7.475 1.00 0.00 H
|
| 19 |
+
ATOM 9 HA VAL A 1 7.385 8.616 5.965 1.00 0.00 H
|
| 20 |
+
ATOM 10 HB VAL A 1 7.819 6.133 7.674 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HG1 VAL A 1 10.157 6.857 7.704 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HG1 VAL A 1 9.586 6.511 6.054 1.00 0.00 H
|
| 23 |
+
ATOM 13 3HG1 VAL A 1 9.756 8.196 6.603 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HG2 VAL A 1 8.589 7.712 9.419 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HG2 VAL A 1 8.122 9.083 8.385 1.00 0.00 H
|
| 26 |
+
ATOM 16 3HG2 VAL A 1 6.876 7.982 9.021 1.00 0.00 H
|
| 27 |
+
ATOM 17 N ASP A 2 6.678 7.136 4.007 1.00 0.00 N
|
| 28 |
+
ATOM 18 CA ASP A 2 6.900 6.474 2.725 1.00 0.00 C
|
| 29 |
+
ATOM 19 C ASP A 2 7.975 7.193 1.914 1.00 0.00 C
|
| 30 |
+
ATOM 20 O ASP A 2 7.876 8.398 1.672 1.00 0.00 O
|
| 31 |
+
ATOM 21 CB ASP A 2 5.597 6.404 1.926 1.00 0.00 C
|
| 32 |
+
ATOM 22 CG ASP A 2 5.717 5.558 0.670 1.00 0.00 C
|
| 33 |
+
ATOM 23 OD1 ASP A 2 6.849 5.197 0.284 1.00 0.00 O
|
| 34 |
+
ATOM 24 OD2 ASP A 2 4.669 5.252 0.061 1.00 0.00 O
|
| 35 |
+
ATOM 25 H ASP A 2 6.142 7.992 4.033 1.00 0.00 H
|
| 36 |
+
ATOM 26 HA ASP A 2 7.247 5.458 2.916 1.00 0.00 H
|
| 37 |
+
ATOM 27 1HB ASP A 2 4.808 5.987 2.552 1.00 0.00 H
|
| 38 |
+
ATOM 28 2HB ASP A 2 5.291 7.411 1.640 1.00 0.00 H
|
| 39 |
+
ATOM 29 N PRO A 3 8.997 6.589 1.456 1.00 0.00 N
|
| 40 |
+
ATOM 30 CA PRO A 3 10.167 7.215 0.835 1.00 0.00 C
|
| 41 |
+
ATOM 31 C PRO A 3 9.844 7.870 -0.506 1.00 0.00 C
|
| 42 |
+
ATOM 32 O PRO A 3 10.500 8.839 -0.898 1.00 0.00 O
|
| 43 |
+
ATOM 33 CB PRO A 3 11.137 6.045 0.652 1.00 0.00 C
|
| 44 |
+
ATOM 34 CG PRO A 3 10.458 4.881 1.298 1.00 0.00 C
|
| 45 |
+
ATOM 35 CD PRO A 3 9.075 5.301 1.706 1.00 0.00 C
|
| 46 |
+
ATOM 36 HA PRO A 3 10.584 7.965 1.523 1.00 0.00 H
|
| 47 |
+
ATOM 37 1HB PRO A 3 11.329 5.880 -0.418 1.00 0.00 H
|
| 48 |
+
ATOM 38 2HB PRO A 3 12.104 6.281 1.120 1.00 0.00 H
|
| 49 |
+
ATOM 39 1HG PRO A 3 10.414 4.032 0.600 1.00 0.00 H
|
| 50 |
+
ATOM 40 2HG PRO A 3 11.033 4.543 2.173 1.00 0.00 H
|
| 51 |
+
ATOM 41 1HD PRO A 3 8.333 4.751 1.109 1.00 0.00 H
|
| 52 |
+
ATOM 42 2HD PRO A 3 8.933 5.104 2.779 1.00 0.00 H
|
| 53 |
+
ATOM 43 N GLU A 4 8.850 7.451 -1.035 1.00 0.00 N
|
| 54 |
+
ATOM 44 CA GLU A 4 8.369 8.045 -2.279 1.00 0.00 C
|
| 55 |
+
ATOM 45 C GLU A 4 7.347 9.145 -2.006 1.00 0.00 C
|
| 56 |
+
ATOM 46 O GLU A 4 7.100 9.996 -2.863 1.00 0.00 O
|
| 57 |
+
ATOM 47 CB GLU A 4 7.758 6.973 -3.185 1.00 0.00 C
|
| 58 |
+
ATOM 48 CG GLU A 4 8.759 5.935 -3.671 1.00 0.00 C
|
| 59 |
+
ATOM 49 CD GLU A 4 8.161 4.937 -4.650 1.00 0.00 C
|
| 60 |
+
ATOM 50 OE1 GLU A 4 8.363 5.094 -5.876 1.00 0.00 O
|
| 61 |
+
ATOM 51 OE2 GLU A 4 7.485 3.991 -4.188 1.00 0.00 O
|
| 62 |
+
ATOM 52 H GLU A 4 8.336 6.684 -0.625 1.00 0.00 H
|
| 63 |
+
ATOM 53 HA GLU A 4 9.216 8.497 -2.797 1.00 0.00 H
|
| 64 |
+
ATOM 54 1HB GLU A 4 6.963 6.454 -2.649 1.00 0.00 H
|
| 65 |
+
ATOM 55 2HB GLU A 4 7.309 7.447 -4.058 1.00 0.00 H
|
| 66 |
+
ATOM 56 1HG GLU A 4 9.589 6.446 -4.158 1.00 0.00 H
|
| 67 |
+
ATOM 57 2HG GLU A 4 9.154 5.396 -2.811 1.00 0.00 H
|
| 68 |
+
ATOM 58 N THR A 5 7.054 8.890 -0.984 1.00 0.00 N
|
| 69 |
+
ATOM 59 CA THR A 5 6.081 9.888 -0.555 1.00 0.00 C
|
| 70 |
+
ATOM 60 C THR A 5 6.593 10.655 0.660 1.00 0.00 C
|
| 71 |
+
ATOM 61 O THR A 5 7.257 10.084 1.527 1.00 0.00 O
|
| 72 |
+
ATOM 62 CB THR A 5 4.725 9.239 -0.221 1.00 0.00 C
|
| 73 |
+
ATOM 63 OG1 THR A 5 4.389 8.294 -1.245 1.00 0.00 O
|
| 74 |
+
ATOM 64 CG2 THR A 5 3.620 10.287 -0.132 1.00 0.00 C
|
| 75 |
+
ATOM 65 H THR A 5 7.316 8.152 -0.346 1.00 0.00 H
|
| 76 |
+
ATOM 66 HA THR A 5 5.929 10.596 -1.370 1.00 0.00 H
|
| 77 |
+
ATOM 67 HB THR A 5 4.796 8.720 0.735 1.00 0.00 H
|
| 78 |
+
ATOM 68 HG1 THR A 5 5.085 8.279 -1.907 1.00 0.00 H
|
| 79 |
+
ATOM 69 1HG2 THR A 5 2.675 9.800 0.105 1.00 0.00 H
|
| 80 |
+
ATOM 70 2HG2 THR A 5 3.864 11.007 0.649 1.00 0.00 H
|
| 81 |
+
ATOM 71 3HG2 THR A 5 3.531 10.804 -1.087 1.00 0.00 H
|
| 82 |
+
ATOM 72 N LYS A 6 6.559 11.890 0.509 1.00 0.00 N
|
| 83 |
+
ATOM 73 CA LYS A 6 7.065 12.764 1.563 1.00 0.00 C
|
| 84 |
+
ATOM 74 C LYS A 6 5.937 13.234 2.477 1.00 0.00 C
|
| 85 |
+
ATOM 75 O LYS A 6 5.735 14.437 2.654 1.00 0.00 O
|
| 86 |
+
ATOM 76 CB LYS A 6 7.787 13.970 0.959 1.00 0.00 C
|
| 87 |
+
ATOM 77 CG LYS A 6 9.007 13.607 0.125 1.00 0.00 C
|
| 88 |
+
ATOM 78 CD LYS A 6 10.076 14.689 0.198 1.00 0.00 C
|
| 89 |
+
ATOM 79 CE LYS A 6 11.275 14.352 -0.678 1.00 0.00 C
|
| 90 |
+
ATOM 80 NZ LYS A 6 12.284 15.454 -0.685 1.00 0.00 N
|
| 91 |
+
ATOM 81 H LYS A 6 6.186 12.302 -0.334 1.00 0.00 H
|
| 92 |
+
ATOM 82 HA LYS A 6 7.775 12.200 2.169 1.00 0.00 H
|
| 93 |
+
ATOM 83 1HB LYS A 6 7.097 14.527 0.325 1.00 0.00 H
|
| 94 |
+
ATOM 84 2HB LYS A 6 8.110 14.638 1.758 1.00 0.00 H
|
| 95 |
+
ATOM 85 1HG LYS A 6 9.429 12.669 0.487 1.00 0.00 H
|
| 96 |
+
ATOM 86 2HG LYS A 6 8.710 13.474 -0.915 1.00 0.00 H
|
| 97 |
+
ATOM 87 1HD LYS A 6 9.655 15.640 -0.131 1.00 0.00 H
|
| 98 |
+
ATOM 88 2HD LYS A 6 10.413 14.798 1.229 1.00 0.00 H
|
| 99 |
+
ATOM 89 1HE LYS A 6 11.749 13.442 -0.312 1.00 0.00 H
|
| 100 |
+
ATOM 90 2HE LYS A 6 10.940 14.175 -1.700 1.00 0.00 H
|
| 101 |
+
ATOM 91 1HZ LYS A 6 13.062 15.195 -1.275 1.00 0.00 H
|
| 102 |
+
ATOM 92 2HZ LYS A 6 11.858 16.299 -1.041 1.00 0.00 H
|
| 103 |
+
ATOM 93 3HZ LYS A 6 12.615 15.614 0.256 1.00 0.00 H
|
| 104 |
+
ATOM 94 N ASP A 7 5.223 12.274 2.732 1.00 0.00 N
|
| 105 |
+
ATOM 95 CA ASP A 7 4.233 12.654 3.735 1.00 0.00 C
|
| 106 |
+
ATOM 96 C ASP A 7 4.835 12.630 5.138 1.00 0.00 C
|
| 107 |
+
ATOM 97 O ASP A 7 5.409 11.623 5.556 1.00 0.00 O
|
| 108 |
+
ATOM 98 CB ASP A 7 3.018 11.726 3.669 1.00 0.00 C
|
| 109 |
+
ATOM 99 CG ASP A 7 1.707 12.476 3.504 1.00 0.00 C
|
| 110 |
+
ATOM 100 OD1 ASP A 7 1.600 13.627 3.977 1.00 0.00 O
|
| 111 |
+
ATOM 101 OD2 ASP A 7 0.773 11.908 2.897 1.00 0.00 O
|
| 112 |
+
ATOM 102 H ASP A 7 5.223 11.330 2.374 1.00 0.00 H
|
| 113 |
+
ATOM 103 HA ASP A 7 3.904 13.673 3.528 1.00 0.00 H
|
| 114 |
+
ATOM 104 1HB ASP A 7 3.132 11.036 2.833 1.00 0.00 H
|
| 115 |
+
ATOM 105 2HB ASP A 7 2.966 11.130 4.580 1.00 0.00 H
|
| 116 |
+
ATOM 106 N PRO A 8 4.606 13.592 5.895 1.00 0.00 N
|
| 117 |
+
ATOM 107 CA PRO A 8 5.162 13.629 7.250 1.00 0.00 C
|
| 118 |
+
ATOM 108 C PRO A 8 4.429 12.699 8.214 1.00 0.00 C
|
| 119 |
+
ATOM 109 O PRO A 8 5.009 12.251 9.206 1.00 0.00 O
|
| 120 |
+
ATOM 110 CB PRO A 8 4.987 15.092 7.663 1.00 0.00 C
|
| 121 |
+
ATOM 111 CG PRO A 8 3.962 15.635 6.720 1.00 0.00 C
|
| 122 |
+
ATOM 112 CD PRO A 8 3.988 14.814 5.463 1.00 0.00 C
|
| 123 |
+
ATOM 113 HA PRO A 8 6.227 13.358 7.211 1.00 0.00 H
|
| 124 |
+
ATOM 114 1HB PRO A 8 4.666 15.151 8.714 1.00 0.00 H
|
| 125 |
+
ATOM 115 2HB PRO A 8 5.949 15.621 7.591 1.00 0.00 H
|
| 126 |
+
ATOM 116 1HG PRO A 8 2.965 15.602 7.183 1.00 0.00 H
|
| 127 |
+
ATOM 117 2HG PRO A 8 4.173 16.691 6.496 1.00 0.00 H
|
| 128 |
+
ATOM 118 1HD PRO A 8 2.959 14.650 5.110 1.00 0.00 H
|
| 129 |
+
ATOM 119 2HD PRO A 8 4.582 15.334 4.697 1.00 0.00 H
|
| 130 |
+
ATOM 120 N ASP A 9 3.312 12.463 7.766 1.00 0.00 N
|
| 131 |
+
ATOM 121 CA ASP A 9 2.499 11.590 8.607 1.00 0.00 C
|
| 132 |
+
ATOM 122 C ASP A 9 2.787 10.119 8.314 1.00 0.00 C
|
| 133 |
+
ATOM 123 O ASP A 9 2.436 9.242 9.106 1.00 0.00 O
|
| 134 |
+
ATOM 124 CB ASP A 9 1.011 11.884 8.405 1.00 0.00 C
|
| 135 |
+
ATOM 125 CG ASP A 9 0.279 12.162 9.706 1.00 0.00 C
|
| 136 |
+
ATOM 126 OD1 ASP A 9 0.886 12.022 10.789 1.00 0.00 O
|
| 137 |
+
ATOM 127 OD2 ASP A 9 -0.917 12.521 9.648 1.00 0.00 O
|
| 138 |
+
ATOM 128 H ASP A 9 2.926 12.809 6.899 1.00 0.00 H
|
| 139 |
+
ATOM 129 HA ASP A 9 2.753 11.780 9.650 1.00 0.00 H
|
| 140 |
+
ATOM 130 1HB ASP A 9 0.896 12.748 7.750 1.00 0.00 H
|
| 141 |
+
ATOM 131 2HB ASP A 9 0.536 11.035 7.913 1.00 0.00 H
|
| 142 |
+
ATOM 132 N THR A 10 3.224 10.032 7.281 1.00 0.00 N
|
| 143 |
+
ATOM 133 CA THR A 10 3.587 8.684 6.856 1.00 0.00 C
|
| 144 |
+
ATOM 134 C THR A 10 5.002 8.659 6.286 1.00 0.00 C
|
| 145 |
+
ATOM 135 O THR A 10 5.358 9.485 5.445 1.00 0.00 O
|
| 146 |
+
ATOM 136 CB THR A 10 2.598 8.145 5.805 1.00 0.00 C
|
| 147 |
+
ATOM 137 OG1 THR A 10 1.470 7.567 6.472 1.00 0.00 O
|
| 148 |
+
ATOM 138 CG2 THR A 10 3.253 7.085 4.927 1.00 0.00 C
|
| 149 |
+
ATOM 139 H THR A 10 3.376 10.805 6.649 1.00 0.00 H
|
| 150 |
+
ATOM 140 HA THR A 10 3.554 8.027 7.725 1.00 0.00 H
|
| 151 |
+
ATOM 141 HB THR A 10 2.257 8.964 5.173 1.00 0.00 H
|
| 152 |
+
ATOM 142 HG1 THR A 10 1.586 7.646 7.422 1.00 0.00 H
|
| 153 |
+
ATOM 143 1HG2 THR A 10 2.532 6.723 4.194 1.00 0.00 H
|
| 154 |
+
ATOM 144 2HG2 THR A 10 4.109 7.519 4.410 1.00 0.00 H
|
| 155 |
+
ATOM 145 3HG2 THR A 10 3.587 6.254 5.548 1.00 0.00 H
|
| 156 |
+
TER
|
| 157 |
+
score 147.121
|
| 158 |
+
silent_score 147.121
|
| 159 |
+
time 0
|
| 160 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_63_0001.pdb
ADDED
|
@@ -0,0 +1,149 @@
|
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|
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|
|
|
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|
|
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|
|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N GLY A 1 C ALA A 10 1.42
|
| 11 |
+
ATOM 1 N GLY A 1 -0.465 14.871 -4.719 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLY A 1 -0.211 14.253 -6.011 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLY A 1 -0.830 12.875 -6.146 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLY A 1 -1.158 12.231 -5.149 1.00 0.00 O
|
| 15 |
+
ATOM 5 H GLY A 1 -0.425 14.302 -3.885 1.00 0.00 H
|
| 16 |
+
ATOM 6 1HA GLY A 1 -0.604 14.891 -6.803 1.00 0.00 H
|
| 17 |
+
ATOM 7 2HA GLY A 1 0.864 14.169 -6.169 1.00 0.00 H
|
| 18 |
+
ATOM 8 N PRO A 2 -0.992 12.427 -7.275 1.00 0.00 N
|
| 19 |
+
ATOM 9 CA PRO A 2 -1.688 11.139 -7.323 1.00 0.00 C
|
| 20 |
+
ATOM 10 C PRO A 2 -1.036 10.082 -6.435 1.00 0.00 C
|
| 21 |
+
ATOM 11 O PRO A 2 0.189 9.935 -6.443 1.00 0.00 O
|
| 22 |
+
ATOM 12 CB PRO A 2 -1.598 10.744 -8.799 1.00 0.00 C
|
| 23 |
+
ATOM 13 CG PRO A 2 -0.598 11.687 -9.386 1.00 0.00 C
|
| 24 |
+
ATOM 14 CD PRO A 2 -0.375 12.811 -8.416 1.00 0.00 C
|
| 25 |
+
ATOM 15 HA PRO A 2 -2.736 11.282 -7.020 1.00 0.00 H
|
| 26 |
+
ATOM 16 1HB PRO A 2 -1.289 9.692 -8.889 1.00 0.00 H
|
| 27 |
+
ATOM 17 2HB PRO A 2 -2.587 10.830 -9.272 1.00 0.00 H
|
| 28 |
+
ATOM 18 1HG PRO A 2 0.346 11.161 -9.591 1.00 0.00 H
|
| 29 |
+
ATOM 19 2HG PRO A 2 -0.961 12.074 -10.349 1.00 0.00 H
|
| 30 |
+
ATOM 20 1HD PRO A 2 0.704 12.942 -8.248 1.00 0.00 H
|
| 31 |
+
ATOM 21 2HD PRO A 2 -0.821 13.734 -8.815 1.00 0.00 H
|
| 32 |
+
ATOM 22 N GLY A 3 -1.885 9.508 -5.503 1.00 0.00 N
|
| 33 |
+
ATOM 23 CA GLY A 3 -1.433 8.487 -4.571 1.00 0.00 C
|
| 34 |
+
ATOM 24 C GLY A 3 -0.825 9.061 -3.305 1.00 0.00 C
|
| 35 |
+
ATOM 25 O GLY A 3 -0.060 8.385 -2.615 1.00 0.00 O
|
| 36 |
+
ATOM 26 H GLY A 3 -2.848 9.810 -5.472 1.00 0.00 H
|
| 37 |
+
ATOM 27 1HA GLY A 3 -2.272 7.848 -4.296 1.00 0.00 H
|
| 38 |
+
ATOM 28 2HA GLY A 3 -0.692 7.853 -5.057 1.00 0.00 H
|
| 39 |
+
ATOM 29 N ALA A 4 -1.146 10.307 -2.956 1.00 0.00 N
|
| 40 |
+
ATOM 30 CA ALA A 4 -0.490 10.985 -1.842 1.00 0.00 C
|
| 41 |
+
ATOM 31 C ALA A 4 -0.866 10.341 -0.510 1.00 0.00 C
|
| 42 |
+
ATOM 32 O ALA A 4 -2.001 9.896 -0.327 1.00 0.00 O
|
| 43 |
+
ATOM 33 CB ALA A 4 -0.852 12.468 -1.833 1.00 0.00 C
|
| 44 |
+
ATOM 34 H ALA A 4 -1.862 10.794 -3.476 1.00 0.00 H
|
| 45 |
+
ATOM 35 HA ALA A 4 0.588 10.886 -1.973 1.00 0.00 H
|
| 46 |
+
ATOM 36 1HB ALA A 4 -0.355 12.959 -0.996 1.00 0.00 H
|
| 47 |
+
ATOM 37 2HB ALA A 4 -0.529 12.927 -2.767 1.00 0.00 H
|
| 48 |
+
ATOM 38 3HB ALA A 4 -1.930 12.578 -1.729 1.00 0.00 H
|
| 49 |
+
ATOM 39 N LEU A 5 0.147 10.303 0.039 1.00 0.00 N
|
| 50 |
+
ATOM 40 CA LEU A 5 0.116 9.801 1.409 1.00 0.00 C
|
| 51 |
+
ATOM 41 C LEU A 5 -0.507 10.827 2.349 1.00 0.00 C
|
| 52 |
+
ATOM 42 O LEU A 5 -0.660 11.996 1.986 1.00 0.00 O
|
| 53 |
+
ATOM 43 CB LEU A 5 1.528 9.448 1.883 1.00 0.00 C
|
| 54 |
+
ATOM 44 CG LEU A 5 2.265 8.376 1.078 1.00 0.00 C
|
| 55 |
+
ATOM 45 CD1 LEU A 5 3.707 8.251 1.558 1.00 0.00 C
|
| 56 |
+
ATOM 46 CD2 LEU A 5 1.543 7.037 1.184 1.00 0.00 C
|
| 57 |
+
ATOM 47 H LEU A 5 1.030 10.588 -0.361 1.00 0.00 H
|
| 58 |
+
ATOM 48 HA LEU A 5 -0.495 8.899 1.433 1.00 0.00 H
|
| 59 |
+
ATOM 49 1HB LEU A 5 2.138 10.350 1.859 1.00 0.00 H
|
| 60 |
+
ATOM 50 2HB LEU A 5 1.472 9.100 2.914 1.00 0.00 H
|
| 61 |
+
ATOM 51 HG LEU A 5 2.307 8.673 0.030 1.00 0.00 H
|
| 62 |
+
ATOM 52 1HD1 LEU A 5 4.219 7.485 0.976 1.00 0.00 H
|
| 63 |
+
ATOM 53 2HD1 LEU A 5 4.218 9.205 1.429 1.00 0.00 H
|
| 64 |
+
ATOM 54 3HD1 LEU A 5 3.717 7.973 2.611 1.00 0.00 H
|
| 65 |
+
ATOM 55 1HD2 LEU A 5 2.081 6.286 0.604 1.00 0.00 H
|
| 66 |
+
ATOM 56 2HD2 LEU A 5 1.501 6.728 2.229 1.00 0.00 H
|
| 67 |
+
ATOM 57 3HD2 LEU A 5 0.530 7.138 0.795 1.00 0.00 H
|
| 68 |
+
ATOM 58 N PRO A 6 -0.820 10.416 3.710 1.00 0.00 N
|
| 69 |
+
ATOM 59 CA PRO A 6 -1.386 11.284 4.745 1.00 0.00 C
|
| 70 |
+
ATOM 60 C PRO A 6 -0.384 12.311 5.267 1.00 0.00 C
|
| 71 |
+
ATOM 61 O PRO A 6 0.800 12.001 5.421 1.00 0.00 O
|
| 72 |
+
ATOM 62 CB PRO A 6 -1.786 10.302 5.849 1.00 0.00 C
|
| 73 |
+
ATOM 63 CG PRO A 6 -1.842 8.970 5.174 1.00 0.00 C
|
| 74 |
+
ATOM 64 CD PRO A 6 -0.849 8.964 4.047 1.00 0.00 C
|
| 75 |
+
ATOM 65 HA PRO A 6 -2.270 11.800 4.341 1.00 0.00 H
|
| 76 |
+
ATOM 66 1HB PRO A 6 -1.048 10.331 6.664 1.00 0.00 H
|
| 77 |
+
ATOM 67 2HB PRO A 6 -2.754 10.596 6.282 1.00 0.00 H
|
| 78 |
+
ATOM 68 1HG PRO A 6 -1.615 8.170 5.894 1.00 0.00 H
|
| 79 |
+
ATOM 69 2HG PRO A 6 -2.857 8.778 4.796 1.00 0.00 H
|
| 80 |
+
ATOM 70 1HD PRO A 6 0.118 8.589 4.412 1.00 0.00 H
|
| 81 |
+
ATOM 71 2HD PRO A 6 -1.226 8.333 3.229 1.00 0.00 H
|
| 82 |
+
ATOM 72 N ASN A 7 -0.317 13.254 4.807 1.00 0.00 N
|
| 83 |
+
ATOM 73 CA ASN A 7 0.498 14.334 5.352 1.00 0.00 C
|
| 84 |
+
ATOM 74 C ASN A 7 1.283 15.051 4.256 1.00 0.00 C
|
| 85 |
+
ATOM 75 O ASN A 7 2.227 15.789 4.545 1.00 0.00 O
|
| 86 |
+
ATOM 76 CB ASN A 7 1.451 13.800 6.424 1.00 0.00 C
|
| 87 |
+
ATOM 77 CG ASN A 7 0.721 13.288 7.650 1.00 0.00 C
|
| 88 |
+
ATOM 78 OD1 ASN A 7 -0.177 13.951 8.175 1.00 0.00 O
|
| 89 |
+
ATOM 79 ND2 ASN A 7 1.101 12.103 8.114 1.00 0.00 N
|
| 90 |
+
ATOM 80 H ASN A 7 -0.838 13.412 3.957 1.00 0.00 H
|
| 91 |
+
ATOM 81 HA ASN A 7 -0.164 15.070 5.810 1.00 0.00 H
|
| 92 |
+
ATOM 82 1HB ASN A 7 2.050 12.989 6.007 1.00 0.00 H
|
| 93 |
+
ATOM 83 2HB ASN A 7 2.137 14.591 6.728 1.00 0.00 H
|
| 94 |
+
ATOM 84 1HD2 ASN A 7 0.654 11.715 8.921 1.00 0.00 H
|
| 95 |
+
ATOM 85 2HD2 ASN A 7 1.833 11.599 7.657 1.00 0.00 H
|
| 96 |
+
ATOM 86 N GLU A 8 1.025 14.920 3.050 1.00 0.00 N
|
| 97 |
+
ATOM 87 CA GLU A 8 1.741 15.542 1.941 1.00 0.00 C
|
| 98 |
+
ATOM 88 C GLU A 8 0.791 16.329 1.043 1.00 0.00 C
|
| 99 |
+
ATOM 89 O GLU A 8 -0.420 16.101 1.060 1.00 0.00 O
|
| 100 |
+
ATOM 90 CB GLU A 8 2.485 14.484 1.121 1.00 0.00 C
|
| 101 |
+
ATOM 91 CG GLU A 8 3.520 13.704 1.919 1.00 0.00 C
|
| 102 |
+
ATOM 92 CD GLU A 8 4.414 12.833 1.051 1.00 0.00 C
|
| 103 |
+
ATOM 93 OE1 GLU A 8 5.592 12.618 1.416 1.00 0.00 O
|
| 104 |
+
ATOM 94 OE2 GLU A 8 3.933 12.361 -0.004 1.00 0.00 O
|
| 105 |
+
ATOM 95 H GLU A 8 0.238 14.319 2.852 1.00 0.00 H
|
| 106 |
+
ATOM 96 HA GLU A 8 2.470 16.242 2.349 1.00 0.00 H
|
| 107 |
+
ATOM 97 1HB GLU A 8 1.769 13.774 0.707 1.00 0.00 H
|
| 108 |
+
ATOM 98 2HB GLU A 8 2.992 14.963 0.283 1.00 0.00 H
|
| 109 |
+
ATOM 99 1HG GLU A 8 4.145 14.407 2.468 1.00 0.00 H
|
| 110 |
+
ATOM 100 2HG GLU A 8 3.006 13.075 2.644 1.00 0.00 H
|
| 111 |
+
ATOM 101 N ARG A 9 1.382 17.504 0.477 1.00 0.00 N
|
| 112 |
+
ATOM 102 CA ARG A 9 0.615 18.196 -0.554 1.00 0.00 C
|
| 113 |
+
ATOM 103 C ARG A 9 0.453 17.323 -1.794 1.00 0.00 C
|
| 114 |
+
ATOM 104 O ARG A 9 1.363 16.575 -2.156 1.00 0.00 O
|
| 115 |
+
ATOM 105 CB ARG A 9 1.288 19.518 -0.929 1.00 0.00 C
|
| 116 |
+
ATOM 106 CG ARG A 9 0.474 20.374 -1.886 1.00 0.00 C
|
| 117 |
+
ATOM 107 CD ARG A 9 1.000 21.801 -1.952 1.00 0.00 C
|
| 118 |
+
ATOM 108 NE ARG A 9 0.332 22.668 -0.986 1.00 0.00 N
|
| 119 |
+
ATOM 109 CZ ARG A 9 0.825 23.816 -0.529 1.00 0.00 C
|
| 120 |
+
ATOM 110 NH1 ARG A 9 2.006 24.259 -0.943 1.00 0.00 N
|
| 121 |
+
ATOM 111 NH2 ARG A 9 0.132 24.526 0.349 1.00 0.00 N
|
| 122 |
+
ATOM 112 H ARG A 9 2.283 17.870 0.749 1.00 0.00 H
|
| 123 |
+
ATOM 113 HA ARG A 9 -0.379 18.411 -0.160 1.00 0.00 H
|
| 124 |
+
ATOM 114 1HB ARG A 9 1.473 20.100 -0.027 1.00 0.00 H
|
| 125 |
+
ATOM 115 2HB ARG A 9 2.254 19.316 -1.392 1.00 0.00 H
|
| 126 |
+
ATOM 116 1HG ARG A 9 0.520 19.945 -2.887 1.00 0.00 H
|
| 127 |
+
ATOM 117 2HG ARG A 9 -0.564 20.406 -1.553 1.00 0.00 H
|
| 128 |
+
ATOM 118 1HD ARG A 9 2.068 21.805 -1.735 1.00 0.00 H
|
| 129 |
+
ATOM 119 2HD ARG A 9 0.831 22.205 -2.949 1.00 0.00 H
|
| 130 |
+
ATOM 120 HE ARG A 9 -0.572 22.376 -0.638 1.00 0.00 H
|
| 131 |
+
ATOM 121 1HH1 ARG A 9 2.540 23.723 -1.612 1.00 0.00 H
|
| 132 |
+
ATOM 122 2HH1 ARG A 9 2.370 25.132 -0.589 1.00 0.00 H
|
| 133 |
+
ATOM 123 1HH2 ARG A 9 -0.768 24.195 0.669 1.00 0.00 H
|
| 134 |
+
ATOM 124 2HH2 ARG A 9 0.502 25.397 0.698 1.00 0.00 H
|
| 135 |
+
ATOM 125 N ALA A 10 -0.719 17.281 -2.253 1.00 0.00 N
|
| 136 |
+
ATOM 126 CA ALA A 10 -1.496 16.430 -3.151 1.00 0.00 C
|
| 137 |
+
ATOM 127 C ALA A 10 -0.775 16.234 -4.482 1.00 0.00 C
|
| 138 |
+
ATOM 128 O ALA A 10 -0.526 17.194 -5.211 1.00 0.00 O
|
| 139 |
+
ATOM 129 CB ALA A 10 -2.882 17.027 -3.383 1.00 0.00 C
|
| 140 |
+
ATOM 130 H ALA A 10 -1.161 18.087 -1.834 1.00 0.00 H
|
| 141 |
+
ATOM 131 HA ALA A 10 -1.607 15.453 -2.680 1.00 0.00 H
|
| 142 |
+
ATOM 132 1HB ALA A 10 -3.449 16.381 -4.054 1.00 0.00 H
|
| 143 |
+
ATOM 133 2HB ALA A 10 -3.406 17.110 -2.431 1.00 0.00 H
|
| 144 |
+
ATOM 134 3HB ALA A 10 -2.782 18.015 -3.829 1.00 0.00 H
|
| 145 |
+
TER
|
| 146 |
+
score 82.649
|
| 147 |
+
silent_score 82.649
|
| 148 |
+
time 0
|
| 149 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_107_6_0001.pdb
ADDED
|
@@ -0,0 +1,173 @@
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N PRO A 1 C MET A 10 1.41
|
| 11 |
+
ATOM 1 N PRO A 1 2.079 -4.060 -7.020 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA PRO A 1 3.336 -3.754 -6.334 1.00 0.00 C
|
| 13 |
+
ATOM 3 C PRO A 1 3.436 -2.291 -5.909 1.00 0.00 C
|
| 14 |
+
ATOM 4 O PRO A 1 3.314 -1.385 -6.734 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB PRO A 1 4.401 -4.093 -7.380 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG PRO A 1 3.670 -4.092 -8.683 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD PRO A 1 2.206 -4.285 -8.409 1.00 0.00 C
|
| 18 |
+
ATOM 8 HA PRO A 1 3.434 -4.403 -5.452 1.00 0.00 H
|
| 19 |
+
ATOM 9 1HB PRO A 1 5.209 -3.347 -7.349 1.00 0.00 H
|
| 20 |
+
ATOM 10 2HB PRO A 1 4.855 -5.069 -7.152 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HG PRO A 1 3.842 -3.144 -9.214 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HG PRO A 1 4.051 -4.894 -9.333 1.00 0.00 H
|
| 23 |
+
ATOM 13 1HD PRO A 1 1.625 -3.550 -8.985 1.00 0.00 H
|
| 24 |
+
ATOM 14 2HD PRO A 1 1.914 -5.310 -8.681 1.00 0.00 H
|
| 25 |
+
ATOM 15 N GLY A 2 3.674 -2.255 -4.504 1.00 0.00 N
|
| 26 |
+
ATOM 16 CA GLY A 2 3.847 -0.914 -3.969 1.00 0.00 C
|
| 27 |
+
ATOM 17 C GLY A 2 2.589 -0.360 -3.326 1.00 0.00 C
|
| 28 |
+
ATOM 18 O GLY A 2 2.514 0.832 -3.022 1.00 0.00 O
|
| 29 |
+
ATOM 19 H GLY A 2 3.730 -3.045 -3.878 1.00 0.00 H
|
| 30 |
+
ATOM 20 1HA GLY A 2 4.645 -0.919 -3.226 1.00 0.00 H
|
| 31 |
+
ATOM 21 2HA GLY A 2 4.156 -0.241 -4.768 1.00 0.00 H
|
| 32 |
+
ATOM 22 N ARG A 3 1.557 -1.028 -3.194 1.00 0.00 N
|
| 33 |
+
ATOM 23 CA ARG A 3 0.277 -0.669 -2.593 1.00 0.00 C
|
| 34 |
+
ATOM 24 C ARG A 3 0.141 -1.264 -1.196 1.00 0.00 C
|
| 35 |
+
ATOM 25 O ARG A 3 0.861 -2.200 -0.841 1.00 0.00 O
|
| 36 |
+
ATOM 26 CB ARG A 3 -0.882 -1.136 -3.477 1.00 0.00 C
|
| 37 |
+
ATOM 27 CG ARG A 3 -1.082 -0.294 -4.726 1.00 0.00 C
|
| 38 |
+
ATOM 28 CD ARG A 3 -2.436 0.402 -4.726 1.00 0.00 C
|
| 39 |
+
ATOM 29 NE ARG A 3 -3.342 -0.180 -5.713 1.00 0.00 N
|
| 40 |
+
ATOM 30 CZ ARG A 3 -4.384 0.448 -6.249 1.00 0.00 C
|
| 41 |
+
ATOM 31 NH1 ARG A 3 -4.674 1.697 -5.903 1.00 0.00 N
|
| 42 |
+
ATOM 32 NH2 ARG A 3 -5.142 -0.176 -7.139 1.00 0.00 N
|
| 43 |
+
ATOM 33 H ARG A 3 1.677 -1.954 -3.579 1.00 0.00 H
|
| 44 |
+
ATOM 34 HA ARG A 3 0.230 0.417 -2.502 1.00 0.00 H
|
| 45 |
+
ATOM 35 1HB ARG A 3 -0.711 -2.166 -3.787 1.00 0.00 H
|
| 46 |
+
ATOM 36 2HB ARG A 3 -1.808 -1.116 -2.903 1.00 0.00 H
|
| 47 |
+
ATOM 37 1HG ARG A 3 -0.305 0.469 -4.779 1.00 0.00 H
|
| 48 |
+
ATOM 38 2HG ARG A 3 -1.025 -0.932 -5.608 1.00 0.00 H
|
| 49 |
+
ATOM 39 1HD ARG A 3 -2.894 0.307 -3.742 1.00 0.00 H
|
| 50 |
+
ATOM 40 2HD ARG A 3 -2.303 1.457 -4.963 1.00 0.00 H
|
| 51 |
+
ATOM 41 HE ARG A 3 -3.165 -1.130 -6.011 1.00 0.00 H
|
| 52 |
+
ATOM 42 1HH1 ARG A 3 -4.100 2.180 -5.226 1.00 0.00 H
|
| 53 |
+
ATOM 43 2HH1 ARG A 3 -5.468 2.164 -6.317 1.00 0.00 H
|
| 54 |
+
ATOM 44 1HH2 ARG A 3 -4.927 -1.126 -7.408 1.00 0.00 H
|
| 55 |
+
ATOM 45 2HH2 ARG A 3 -5.934 0.298 -7.548 1.00 0.00 H
|
| 56 |
+
ATOM 46 N SER A 4 -0.387 -0.514 -0.237 1.00 0.00 N
|
| 57 |
+
ATOM 47 CA SER A 4 -0.537 -0.876 1.169 1.00 0.00 C
|
| 58 |
+
ATOM 48 C SER A 4 -0.996 -2.322 1.321 1.00 0.00 C
|
| 59 |
+
ATOM 49 O SER A 4 -1.531 -2.912 0.380 1.00 0.00 O
|
| 60 |
+
ATOM 50 CB SER A 4 -1.530 0.059 1.861 1.00 0.00 C
|
| 61 |
+
ATOM 51 OG SER A 4 -2.859 -0.244 1.473 1.00 0.00 O
|
| 62 |
+
ATOM 52 H SER A 4 -0.706 0.392 -0.549 1.00 0.00 H
|
| 63 |
+
ATOM 53 HA SER A 4 0.433 -0.777 1.657 1.00 0.00 H
|
| 64 |
+
ATOM 54 1HB SER A 4 -1.430 -0.039 2.942 1.00 0.00 H
|
| 65 |
+
ATOM 55 2HB SER A 4 -1.297 1.091 1.604 1.00 0.00 H
|
| 66 |
+
ATOM 56 HG SER A 4 -2.794 -0.979 0.858 1.00 0.00 H
|
| 67 |
+
ATOM 57 N PRO A 5 -0.640 -2.958 2.236 1.00 0.00 N
|
| 68 |
+
ATOM 58 CA PRO A 5 -0.958 -4.330 2.640 1.00 0.00 C
|
| 69 |
+
ATOM 59 C PRO A 5 -2.433 -4.674 2.448 1.00 0.00 C
|
| 70 |
+
ATOM 60 O PRO A 5 -2.766 -5.810 2.102 1.00 0.00 O
|
| 71 |
+
ATOM 61 CB PRO A 5 -0.580 -4.357 4.123 1.00 0.00 C
|
| 72 |
+
ATOM 62 CG PRO A 5 0.468 -3.301 4.270 1.00 0.00 C
|
| 73 |
+
ATOM 63 CD PRO A 5 0.169 -2.195 3.299 1.00 0.00 C
|
| 74 |
+
ATOM 64 HA PRO A 5 -0.335 -5.030 2.064 1.00 0.00 H
|
| 75 |
+
ATOM 65 1HB PRO A 5 -1.468 -4.158 4.741 1.00 0.00 H
|
| 76 |
+
ATOM 66 2HB PRO A 5 -0.213 -5.356 4.400 1.00 0.00 H
|
| 77 |
+
ATOM 67 1HG PRO A 5 0.479 -2.918 5.301 1.00 0.00 H
|
| 78 |
+
ATOM 68 2HG PRO A 5 1.464 -3.725 4.078 1.00 0.00 H
|
| 79 |
+
ATOM 69 1HD PRO A 5 -0.420 -1.414 3.802 1.00 0.00 H
|
| 80 |
+
ATOM 70 2HD PRO A 5 1.112 -1.782 2.912 1.00 0.00 H
|
| 81 |
+
ATOM 71 N LYS A 6 -3.194 -3.746 2.650 1.00 0.00 N
|
| 82 |
+
ATOM 72 CA LYS A 6 -4.626 -4.018 2.565 1.00 0.00 C
|
| 83 |
+
ATOM 73 C LYS A 6 -5.081 -4.116 1.112 1.00 0.00 C
|
| 84 |
+
ATOM 74 O LYS A 6 -6.082 -4.771 0.812 1.00 0.00 O
|
| 85 |
+
ATOM 75 CB LYS A 6 -5.423 -2.934 3.292 1.00 0.00 C
|
| 86 |
+
ATOM 76 CG LYS A 6 -5.217 -2.920 4.800 1.00 0.00 C
|
| 87 |
+
ATOM 77 CD LYS A 6 -6.107 -1.886 5.476 1.00 0.00 C
|
| 88 |
+
ATOM 78 CE LYS A 6 -5.998 -1.959 6.993 1.00 0.00 C
|
| 89 |
+
ATOM 79 NZ LYS A 6 -6.726 -0.837 7.656 1.00 0.00 N
|
| 90 |
+
ATOM 80 H LYS A 6 -2.883 -2.811 2.870 1.00 0.00 H
|
| 91 |
+
ATOM 81 HA LYS A 6 -4.825 -4.977 3.045 1.00 0.00 H
|
| 92 |
+
ATOM 82 1HB LYS A 6 -5.144 -1.954 2.903 1.00 0.00 H
|
| 93 |
+
ATOM 83 2HB LYS A 6 -6.487 -3.072 3.097 1.00 0.00 H
|
| 94 |
+
ATOM 84 1HG LYS A 6 -5.448 -3.905 5.208 1.00 0.00 H
|
| 95 |
+
ATOM 85 2HG LYS A 6 -4.176 -2.689 5.023 1.00 0.00 H
|
| 96 |
+
ATOM 86 1HD LYS A 6 -5.817 -0.887 5.149 1.00 0.00 H
|
| 97 |
+
ATOM 87 2HD LYS A 6 -7.145 -2.056 5.190 1.00 0.00 H
|
| 98 |
+
ATOM 88 1HE LYS A 6 -6.413 -2.903 7.342 1.00 0.00 H
|
| 99 |
+
ATOM 89 2HE LYS A 6 -4.949 -1.918 7.285 1.00 0.00 H
|
| 100 |
+
ATOM 90 1HZ LYS A 6 -6.631 -0.919 8.658 1.00 0.00 H
|
| 101 |
+
ATOM 91 2HZ LYS A 6 -6.336 0.044 7.352 1.00 0.00 H
|
| 102 |
+
ATOM 92 3HZ LYS A 6 -7.704 -0.876 7.407 1.00 0.00 H
|
| 103 |
+
ATOM 93 N GLU A 7 -4.237 -3.807 0.225 1.00 0.00 N
|
| 104 |
+
ATOM 94 CA GLU A 7 -4.491 -3.700 -1.209 1.00 0.00 C
|
| 105 |
+
ATOM 95 C GLU A 7 -3.393 -4.387 -2.016 1.00 0.00 C
|
| 106 |
+
ATOM 96 O GLU A 7 -2.636 -3.728 -2.731 1.00 0.00 O
|
| 107 |
+
ATOM 97 CB GLU A 7 -4.609 -2.231 -1.625 1.00 0.00 C
|
| 108 |
+
ATOM 98 CG GLU A 7 -5.885 -1.557 -1.144 1.00 0.00 C
|
| 109 |
+
ATOM 99 CD GLU A 7 -5.856 -0.043 -1.290 1.00 0.00 C
|
| 110 |
+
ATOM 100 OE1 GLU A 7 -6.934 0.592 -1.247 1.00 0.00 O
|
| 111 |
+
ATOM 101 OE2 GLU A 7 -4.745 0.511 -1.450 1.00 0.00 O
|
| 112 |
+
ATOM 102 H GLU A 7 -3.308 -3.623 0.575 1.00 0.00 H
|
| 113 |
+
ATOM 103 HA GLU A 7 -5.433 -4.202 -1.432 1.00 0.00 H
|
| 114 |
+
ATOM 104 1HB GLU A 7 -3.760 -1.672 -1.231 1.00 0.00 H
|
| 115 |
+
ATOM 105 2HB GLU A 7 -4.574 -2.157 -2.712 1.00 0.00 H
|
| 116 |
+
ATOM 106 1HG GLU A 7 -6.727 -1.946 -1.716 1.00 0.00 H
|
| 117 |
+
ATOM 107 2HG GLU A 7 -6.045 -1.810 -0.097 1.00 0.00 H
|
| 118 |
+
ATOM 108 N GLN A 8 -2.936 -5.421 -1.721 1.00 0.00 N
|
| 119 |
+
ATOM 109 CA GLN A 8 -1.632 -5.916 -2.149 1.00 0.00 C
|
| 120 |
+
ATOM 110 C GLN A 8 -1.723 -6.597 -3.511 1.00 0.00 C
|
| 121 |
+
ATOM 111 O GLN A 8 -0.743 -7.173 -3.990 1.00 0.00 O
|
| 122 |
+
ATOM 112 CB GLN A 8 -1.060 -6.886 -1.114 1.00 0.00 C
|
| 123 |
+
ATOM 113 CG GLN A 8 -0.491 -6.202 0.121 1.00 0.00 C
|
| 124 |
+
ATOM 114 CD GLN A 8 0.166 -7.176 1.081 1.00 0.00 C
|
| 125 |
+
ATOM 115 OE1 GLN A 8 0.151 -8.391 0.861 1.00 0.00 O
|
| 126 |
+
ATOM 116 NE2 GLN A 8 0.747 -6.650 2.154 1.00 0.00 N
|
| 127 |
+
ATOM 117 H GLN A 8 -3.509 -5.998 -1.122 1.00 0.00 H
|
| 128 |
+
ATOM 118 HA GLN A 8 -0.954 -5.068 -2.243 1.00 0.00 H
|
| 129 |
+
ATOM 119 1HB GLN A 8 -1.840 -7.576 -0.792 1.00 0.00 H
|
| 130 |
+
ATOM 120 2HB GLN A 8 -0.267 -7.479 -1.570 1.00 0.00 H
|
| 131 |
+
ATOM 121 1HG GLN A 8 0.260 -5.476 -0.192 1.00 0.00 H
|
| 132 |
+
ATOM 122 2HG GLN A 8 -1.300 -5.698 0.650 1.00 0.00 H
|
| 133 |
+
ATOM 123 1HE2 GLN A 8 1.196 -7.244 2.822 1.00 0.00 H
|
| 134 |
+
ATOM 124 2HE2 GLN A 8 0.736 -5.660 2.295 1.00 0.00 H
|
| 135 |
+
ATOM 125 N MET A 9 -2.503 -6.506 -4.244 1.00 0.00 N
|
| 136 |
+
ATOM 126 CA MET A 9 -2.609 -7.029 -5.603 1.00 0.00 C
|
| 137 |
+
ATOM 127 C MET A 9 -1.775 -6.199 -6.573 1.00 0.00 C
|
| 138 |
+
ATOM 128 O MET A 9 -1.327 -6.705 -7.603 1.00 0.00 O
|
| 139 |
+
ATOM 129 CB MET A 9 -4.070 -7.053 -6.058 1.00 0.00 C
|
| 140 |
+
ATOM 130 CG MET A 9 -5.069 -6.954 -4.917 1.00 0.00 C
|
| 141 |
+
ATOM 131 SD MET A 9 -6.808 -7.004 -5.499 1.00 0.00 S
|
| 142 |
+
ATOM 132 CE MET A 9 -7.652 -7.432 -3.950 1.00 0.00 C
|
| 143 |
+
ATOM 133 H MET A 9 -3.261 -5.955 -3.868 1.00 0.00 H
|
| 144 |
+
ATOM 134 HA MET A 9 -2.226 -8.049 -5.612 1.00 0.00 H
|
| 145 |
+
ATOM 135 1HB MET A 9 -4.251 -6.225 -6.742 1.00 0.00 H
|
| 146 |
+
ATOM 136 2HB MET A 9 -4.266 -7.977 -6.603 1.00 0.00 H
|
| 147 |
+
ATOM 137 1HG MET A 9 -4.912 -7.780 -4.224 1.00 0.00 H
|
| 148 |
+
ATOM 138 2HG MET A 9 -4.912 -6.021 -4.376 1.00 0.00 H
|
| 149 |
+
ATOM 139 1HE MET A 9 -8.725 -7.503 -4.128 1.00 0.00 H
|
| 150 |
+
ATOM 140 2HE MET A 9 -7.280 -8.390 -3.585 1.00 0.00 H
|
| 151 |
+
ATOM 141 3HE MET A 9 -7.458 -6.660 -3.204 1.00 0.00 H
|
| 152 |
+
ATOM 142 N MET A 10 -1.361 -5.039 -6.316 1.00 0.00 N
|
| 153 |
+
ATOM 143 CA MET A 10 -0.439 -4.213 -7.090 1.00 0.00 C
|
| 154 |
+
ATOM 144 C MET A 10 0.855 -3.973 -6.319 1.00 0.00 C
|
| 155 |
+
ATOM 145 O MET A 10 0.833 -3.710 -5.117 1.00 0.00 O
|
| 156 |
+
ATOM 146 CB MET A 10 -1.088 -2.876 -7.452 1.00 0.00 C
|
| 157 |
+
ATOM 147 CG MET A 10 -2.280 -3.006 -8.387 1.00 0.00 C
|
| 158 |
+
ATOM 148 SD MET A 10 -3.307 -1.486 -8.433 1.00 0.00 S
|
| 159 |
+
ATOM 149 CE MET A 10 -2.501 -0.598 -9.795 1.00 0.00 C
|
| 160 |
+
ATOM 150 H MET A 10 -1.743 -4.675 -5.455 1.00 0.00 H
|
| 161 |
+
ATOM 151 HA MET A 10 -0.193 -4.740 -8.011 1.00 0.00 H
|
| 162 |
+
ATOM 152 1HB MET A 10 -1.421 -2.376 -6.544 1.00 0.00 H
|
| 163 |
+
ATOM 153 2HB MET A 10 -0.350 -2.230 -7.929 1.00 0.00 H
|
| 164 |
+
ATOM 154 1HG MET A 10 -1.929 -3.217 -9.397 1.00 0.00 H
|
| 165 |
+
ATOM 155 2HG MET A 10 -2.907 -3.837 -8.064 1.00 0.00 H
|
| 166 |
+
ATOM 156 1HE MET A 10 -3.005 0.355 -9.957 1.00 0.00 H
|
| 167 |
+
ATOM 157 2HE MET A 10 -1.455 -0.418 -9.544 1.00 0.00 H
|
| 168 |
+
ATOM 158 3HE MET A 10 -2.558 -1.197 -10.704 1.00 0.00 H
|
| 169 |
+
TER
|
| 170 |
+
score 108.62
|
| 171 |
+
silent_score 108.62
|
| 172 |
+
time 0
|
| 173 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_108_0_0001.pdb
ADDED
|
@@ -0,0 +1,179 @@
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N PRO A 1 C ASP A 10 1.20
|
| 11 |
+
ATOM 1 N PRO A 1 5.143 -3.314 -0.042 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA PRO A 1 4.075 -4.236 0.352 1.00 0.00 C
|
| 13 |
+
ATOM 3 C PRO A 1 4.608 -5.574 0.858 1.00 0.00 C
|
| 14 |
+
ATOM 4 O PRO A 1 3.954 -6.255 1.648 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB PRO A 1 3.275 -4.421 -0.940 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG PRO A 1 4.115 -3.790 -2.004 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD PRO A 1 5.188 -2.974 -1.342 1.00 0.00 C
|
| 18 |
+
ATOM 8 HA PRO A 1 3.458 -3.763 1.130 1.00 0.00 H
|
| 19 |
+
ATOM 9 1HB PRO A 1 3.098 -5.491 -1.123 1.00 0.00 H
|
| 20 |
+
ATOM 10 2HB PRO A 1 2.289 -3.944 -0.843 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HG PRO A 1 4.559 -4.565 -2.647 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HG PRO A 1 3.493 -3.157 -2.653 1.00 0.00 H
|
| 23 |
+
ATOM 13 1HD PRO A 1 6.165 -3.231 -1.776 1.00 0.00 H
|
| 24 |
+
ATOM 14 2HD PRO A 1 4.972 -1.904 -1.478 1.00 0.00 H
|
| 25 |
+
ATOM 15 N ALA A 2 5.789 -5.878 0.362 1.00 0.00 N
|
| 26 |
+
ATOM 16 CA ALA A 2 6.426 -7.098 0.852 1.00 0.00 C
|
| 27 |
+
ATOM 17 C ALA A 2 6.936 -6.915 2.278 1.00 0.00 C
|
| 28 |
+
ATOM 18 O ALA A 2 6.969 -7.870 3.059 1.00 0.00 O
|
| 29 |
+
ATOM 19 CB ALA A 2 7.571 -7.508 -0.071 1.00 0.00 C
|
| 30 |
+
ATOM 20 H ALA A 2 6.266 -5.317 -0.329 1.00 0.00 H
|
| 31 |
+
ATOM 21 HA ALA A 2 5.678 -7.891 0.860 1.00 0.00 H
|
| 32 |
+
ATOM 22 1HB ALA A 2 8.035 -8.419 0.308 1.00 0.00 H
|
| 33 |
+
ATOM 23 2HB ALA A 2 7.183 -7.688 -1.074 1.00 0.00 H
|
| 34 |
+
ATOM 24 3HB ALA A 2 8.312 -6.711 -0.107 1.00 0.00 H
|
| 35 |
+
ATOM 25 N ARG A 3 7.163 -5.850 2.509 1.00 0.00 N
|
| 36 |
+
ATOM 26 CA ARG A 3 7.693 -5.570 3.840 1.00 0.00 C
|
| 37 |
+
ATOM 27 C ARG A 3 7.032 -4.335 4.443 1.00 0.00 C
|
| 38 |
+
ATOM 28 O ARG A 3 7.174 -3.229 3.917 1.00 0.00 O
|
| 39 |
+
ATOM 29 CB ARG A 3 9.210 -5.379 3.786 1.00 0.00 C
|
| 40 |
+
ATOM 30 CG ARG A 3 9.660 -4.285 2.831 1.00 0.00 C
|
| 41 |
+
ATOM 31 CD ARG A 3 11.176 -4.155 2.796 1.00 0.00 C
|
| 42 |
+
ATOM 32 NE ARG A 3 11.605 -3.082 1.903 1.00 0.00 N
|
| 43 |
+
ATOM 33 CZ ARG A 3 12.523 -2.168 2.202 1.00 0.00 C
|
| 44 |
+
ATOM 34 NH1 ARG A 3 13.130 -2.178 3.383 1.00 0.00 N
|
| 45 |
+
ATOM 35 NH2 ARG A 3 12.837 -1.236 1.314 1.00 0.00 N
|
| 46 |
+
ATOM 36 H ARG A 3 7.026 -5.086 1.863 1.00 0.00 H
|
| 47 |
+
ATOM 37 HA ARG A 3 7.473 -6.420 4.486 1.00 0.00 H
|
| 48 |
+
ATOM 38 1HB ARG A 3 9.581 -5.135 4.780 1.00 0.00 H
|
| 49 |
+
ATOM 39 2HB ARG A 3 9.684 -6.312 3.480 1.00 0.00 H
|
| 50 |
+
ATOM 40 1HG ARG A 3 9.313 -4.516 1.824 1.00 0.00 H
|
| 51 |
+
ATOM 41 2HG ARG A 3 9.242 -3.329 3.149 1.00 0.00 H
|
| 52 |
+
ATOM 42 1HD ARG A 3 11.545 -3.936 3.797 1.00 0.00 H
|
| 53 |
+
ATOM 43 2HD ARG A 3 11.613 -5.089 2.444 1.00 0.00 H
|
| 54 |
+
ATOM 44 HE ARG A 3 11.173 -3.029 0.990 1.00 0.00 H
|
| 55 |
+
ATOM 45 1HH1 ARG A 3 12.896 -2.885 4.065 1.00 0.00 H
|
| 56 |
+
ATOM 46 2HH1 ARG A 3 13.826 -1.479 3.599 1.00 0.00 H
|
| 57 |
+
ATOM 47 1HH2 ARG A 3 12.379 -1.222 0.413 1.00 0.00 H
|
| 58 |
+
ATOM 48 2HH2 ARG A 3 13.533 -0.541 1.537 1.00 0.00 H
|
| 59 |
+
ATOM 49 N TRP A 4 5.868 -4.255 4.984 1.00 0.00 N
|
| 60 |
+
ATOM 50 CA TRP A 4 5.081 -3.221 5.647 1.00 0.00 C
|
| 61 |
+
ATOM 51 C TRP A 4 5.980 -2.275 6.436 1.00 0.00 C
|
| 62 |
+
ATOM 52 O TRP A 4 6.464 -2.623 7.515 1.00 0.00 O
|
| 63 |
+
ATOM 53 CB TRP A 4 4.040 -3.850 6.578 1.00 0.00 C
|
| 64 |
+
ATOM 54 CG TRP A 4 3.063 -2.868 7.151 1.00 0.00 C
|
| 65 |
+
ATOM 55 CD1 TRP A 4 3.337 -1.838 8.007 1.00 0.00 C
|
| 66 |
+
ATOM 56 CD2 TRP A 4 1.653 -2.828 6.912 1.00 0.00 C
|
| 67 |
+
ATOM 57 NE1 TRP A 4 2.180 -1.158 8.314 1.00 0.00 N
|
| 68 |
+
ATOM 58 CE2 TRP A 4 1.134 -1.746 7.656 1.00 0.00 C
|
| 69 |
+
ATOM 59 CE3 TRP A 4 0.777 -3.603 6.140 1.00 0.00 C
|
| 70 |
+
ATOM 60 CZ2 TRP A 4 -0.224 -1.419 7.650 1.00 0.00 C
|
| 71 |
+
ATOM 61 CZ3 TRP A 4 -0.574 -3.276 6.135 1.00 0.00 C
|
| 72 |
+
ATOM 62 CH2 TRP A 4 -1.059 -2.193 6.886 1.00 0.00 C
|
| 73 |
+
ATOM 63 H TRP A 4 5.476 -5.180 4.878 1.00 0.00 H
|
| 74 |
+
ATOM 64 HA TRP A 4 4.560 -2.641 4.885 1.00 0.00 H
|
| 75 |
+
ATOM 65 1HB TRP A 4 3.477 -4.609 6.035 1.00 0.00 H
|
| 76 |
+
ATOM 66 2HB TRP A 4 4.545 -4.347 7.406 1.00 0.00 H
|
| 77 |
+
ATOM 67 HD1 TRP A 4 4.326 -1.592 8.389 1.00 0.00 H
|
| 78 |
+
ATOM 68 HE1 TRP A 4 2.113 -0.357 8.925 1.00 0.00 H
|
| 79 |
+
ATOM 69 HE3 TRP A 4 1.148 -4.443 5.554 1.00 0.00 H
|
| 80 |
+
ATOM 70 HZ2 TRP A 4 -0.621 -0.582 8.224 1.00 0.00 H
|
| 81 |
+
ATOM 71 HZ3 TRP A 4 -1.250 -3.883 5.532 1.00 0.00 H
|
| 82 |
+
ATOM 72 HH2 TRP A 4 -2.125 -1.965 6.859 1.00 0.00 H
|
| 83 |
+
ATOM 73 N ASP A 5 6.566 -1.360 5.676 1.00 0.00 N
|
| 84 |
+
ATOM 74 CA ASP A 5 7.342 -0.273 6.265 1.00 0.00 C
|
| 85 |
+
ATOM 75 C ASP A 5 6.693 1.080 5.982 1.00 0.00 C
|
| 86 |
+
ATOM 76 O ASP A 5 6.465 1.435 4.823 1.00 0.00 O
|
| 87 |
+
ATOM 77 CB ASP A 5 8.777 -0.290 5.735 1.00 0.00 C
|
| 88 |
+
ATOM 78 CG ASP A 5 9.599 0.894 6.213 1.00 0.00 C
|
| 89 |
+
ATOM 79 OD1 ASP A 5 9.483 1.280 7.396 1.00 0.00 O
|
| 90 |
+
ATOM 80 OD2 ASP A 5 10.368 1.449 5.398 1.00 0.00 O
|
| 91 |
+
ATOM 81 H ASP A 5 6.476 -1.412 4.671 1.00 0.00 H
|
| 92 |
+
ATOM 82 HA ASP A 5 7.368 -0.413 7.346 1.00 0.00 H
|
| 93 |
+
ATOM 83 1HB ASP A 5 9.271 -1.208 6.053 1.00 0.00 H
|
| 94 |
+
ATOM 84 2HB ASP A 5 8.762 -0.286 4.645 1.00 0.00 H
|
| 95 |
+
ATOM 85 N TRP A 6 6.363 1.974 6.853 1.00 0.00 N
|
| 96 |
+
ATOM 86 CA TRP A 6 5.595 3.211 6.756 1.00 0.00 C
|
| 97 |
+
ATOM 87 C TRP A 6 6.468 4.356 6.253 1.00 0.00 C
|
| 98 |
+
ATOM 88 O TRP A 6 5.981 5.265 5.577 1.00 0.00 O
|
| 99 |
+
ATOM 89 CB TRP A 6 4.986 3.574 8.113 1.00 0.00 C
|
| 100 |
+
ATOM 90 CG TRP A 6 3.911 2.635 8.570 1.00 0.00 C
|
| 101 |
+
ATOM 91 CD1 TRP A 6 4.080 1.409 9.152 1.00 0.00 C
|
| 102 |
+
ATOM 92 CD2 TRP A 6 2.498 2.843 8.476 1.00 0.00 C
|
| 103 |
+
ATOM 93 NE1 TRP A 6 2.856 0.844 9.427 1.00 0.00 N
|
| 104 |
+
ATOM 94 CE2 TRP A 6 1.870 1.702 9.023 1.00 0.00 C
|
| 105 |
+
ATOM 95 CE3 TRP A 6 1.702 3.886 7.983 1.00 0.00 C
|
| 106 |
+
ATOM 96 CZ2 TRP A 6 0.481 1.575 9.090 1.00 0.00 C
|
| 107 |
+
ATOM 97 CZ3 TRP A 6 0.319 3.757 8.051 1.00 0.00 C
|
| 108 |
+
ATOM 98 CH2 TRP A 6 -0.275 2.609 8.601 1.00 0.00 C
|
| 109 |
+
ATOM 99 H TRP A 6 6.742 1.699 7.748 1.00 0.00 H
|
| 110 |
+
ATOM 100 HA TRP A 6 4.786 3.061 6.041 1.00 0.00 H
|
| 111 |
+
ATOM 101 1HB TRP A 6 5.769 3.587 8.872 1.00 0.00 H
|
| 112 |
+
ATOM 102 2HB TRP A 6 4.561 4.576 8.065 1.00 0.00 H
|
| 113 |
+
ATOM 103 HD1 TRP A 6 5.043 0.948 9.366 1.00 0.00 H
|
| 114 |
+
ATOM 104 HE1 TRP A 6 2.707 -0.058 9.857 1.00 0.00 H
|
| 115 |
+
ATOM 105 HE3 TRP A 6 2.157 4.780 7.558 1.00 0.00 H
|
| 116 |
+
ATOM 106 HZ2 TRP A 6 0.000 0.694 9.514 1.00 0.00 H
|
| 117 |
+
ATOM 107 HZ3 TRP A 6 -0.295 4.571 7.665 1.00 0.00 H
|
| 118 |
+
ATOM 108 HH2 TRP A 6 -1.363 2.541 8.638 1.00 0.00 H
|
| 119 |
+
ATOM 109 N ALA A 7 7.666 3.874 6.435 1.00 0.00 N
|
| 120 |
+
ATOM 110 CA ALA A 7 8.580 4.912 5.964 1.00 0.00 C
|
| 121 |
+
ATOM 111 C ALA A 7 8.843 4.773 4.467 1.00 0.00 C
|
| 122 |
+
ATOM 112 O ALA A 7 8.943 5.774 3.752 1.00 0.00 O
|
| 123 |
+
ATOM 113 CB ALA A 7 9.893 4.857 6.739 1.00 0.00 C
|
| 124 |
+
ATOM 114 H ALA A 7 8.046 3.012 6.800 1.00 0.00 H
|
| 125 |
+
ATOM 115 HA ALA A 7 8.110 5.880 6.135 1.00 0.00 H
|
| 126 |
+
ATOM 116 1HB ALA A 7 10.563 5.637 6.376 1.00 0.00 H
|
| 127 |
+
ATOM 117 2HB ALA A 7 9.696 5.013 7.800 1.00 0.00 H
|
| 128 |
+
ATOM 118 3HB ALA A 7 10.359 3.883 6.596 1.00 0.00 H
|
| 129 |
+
ATOM 119 N THR A 8 8.855 3.769 3.826 1.00 0.00 N
|
| 130 |
+
ATOM 120 CA THR A 8 8.986 3.474 2.403 1.00 0.00 C
|
| 131 |
+
ATOM 121 C THR A 8 8.026 2.363 1.991 1.00 0.00 C
|
| 132 |
+
ATOM 122 O THR A 8 8.007 1.293 2.602 1.00 0.00 O
|
| 133 |
+
ATOM 123 CB THR A 8 10.428 3.068 2.048 1.00 0.00 C
|
| 134 |
+
ATOM 124 OG1 THR A 8 11.333 4.068 2.533 1.00 0.00 O
|
| 135 |
+
ATOM 125 CG2 THR A 8 10.605 2.929 0.539 1.00 0.00 C
|
| 136 |
+
ATOM 126 H THR A 8 8.746 3.006 4.479 1.00 0.00 H
|
| 137 |
+
ATOM 127 HA THR A 8 8.735 4.373 1.839 1.00 0.00 H
|
| 138 |
+
ATOM 128 HB THR A 8 10.664 2.114 2.519 1.00 0.00 H
|
| 139 |
+
ATOM 129 HG1 THR A 8 10.836 4.764 2.969 1.00 0.00 H
|
| 140 |
+
ATOM 130 1HG2 THR A 8 11.633 2.641 0.318 1.00 0.00 H
|
| 141 |
+
ATOM 131 2HG2 THR A 8 9.925 2.165 0.162 1.00 0.00 H
|
| 142 |
+
ATOM 132 3HG2 THR A 8 10.384 3.881 0.058 1.00 0.00 H
|
| 143 |
+
ATOM 133 N PHE A 9 6.918 2.593 1.710 1.00 0.00 N
|
| 144 |
+
ATOM 134 CA PHE A 9 5.927 1.560 1.435 1.00 0.00 C
|
| 145 |
+
ATOM 135 C PHE A 9 6.492 0.507 0.489 1.00 0.00 C
|
| 146 |
+
ATOM 136 O PHE A 9 6.918 0.827 -0.623 1.00 0.00 O
|
| 147 |
+
ATOM 137 CB PHE A 9 4.658 2.176 0.837 1.00 0.00 C
|
| 148 |
+
ATOM 138 CG PHE A 9 3.609 1.163 0.465 1.00 0.00 C
|
| 149 |
+
ATOM 139 CD1 PHE A 9 3.351 0.866 -0.868 1.00 0.00 C
|
| 150 |
+
ATOM 140 CD2 PHE A 9 2.880 0.508 1.449 1.00 0.00 C
|
| 151 |
+
ATOM 141 CE1 PHE A 9 2.381 -0.070 -1.215 1.00 0.00 C
|
| 152 |
+
ATOM 142 CE2 PHE A 9 1.909 -0.430 1.109 1.00 0.00 C
|
| 153 |
+
ATOM 143 CZ PHE A 9 1.660 -0.717 -0.223 1.00 0.00 C
|
| 154 |
+
ATOM 144 H PHE A 9 6.644 3.564 1.658 1.00 0.00 H
|
| 155 |
+
ATOM 145 HA PHE A 9 5.667 1.071 2.375 1.00 0.00 H
|
| 156 |
+
ATOM 146 1HB PHE A 9 4.220 2.872 1.551 1.00 0.00 H
|
| 157 |
+
ATOM 147 2HB PHE A 9 4.915 2.743 -0.057 1.00 0.00 H
|
| 158 |
+
ATOM 148 HD1 PHE A 9 3.919 1.375 -1.647 1.00 0.00 H
|
| 159 |
+
ATOM 149 HD2 PHE A 9 3.076 0.734 2.498 1.00 0.00 H
|
| 160 |
+
ATOM 150 HE1 PHE A 9 2.190 -0.293 -2.265 1.00 0.00 H
|
| 161 |
+
ATOM 151 HE2 PHE A 9 1.344 -0.938 1.890 1.00 0.00 H
|
| 162 |
+
ATOM 152 HZ PHE A 9 0.899 -1.448 -0.490 1.00 0.00 H
|
| 163 |
+
ATOM 153 N ASP A 10 6.677 -0.618 1.053 1.00 0.00 N
|
| 164 |
+
ATOM 154 CA ASP A 10 6.977 -1.858 0.344 1.00 0.00 C
|
| 165 |
+
ATOM 155 C ASP A 10 5.991 -2.961 0.725 1.00 0.00 C
|
| 166 |
+
ATOM 156 O ASP A 10 6.050 -3.507 1.827 1.00 0.00 O
|
| 167 |
+
ATOM 157 CB ASP A 10 8.409 -2.309 0.634 1.00 0.00 C
|
| 168 |
+
ATOM 158 CG ASP A 10 8.800 -3.567 -0.122 1.00 0.00 C
|
| 169 |
+
ATOM 159 OD1 ASP A 10 8.209 -3.846 -1.187 1.00 0.00 O
|
| 170 |
+
ATOM 160 OD2 ASP A 10 9.705 -4.287 0.354 1.00 0.00 O
|
| 171 |
+
ATOM 161 H ASP A 10 6.607 -0.632 2.060 1.00 0.00 H
|
| 172 |
+
ATOM 162 HA ASP A 10 6.879 -1.677 -0.727 1.00 0.00 H
|
| 173 |
+
ATOM 163 1HB ASP A 10 9.103 -1.512 0.366 1.00 0.00 H
|
| 174 |
+
ATOM 164 2HB ASP A 10 8.522 -2.496 1.702 1.00 0.00 H
|
| 175 |
+
TER
|
| 176 |
+
score 124.037
|
| 177 |
+
silent_score 124.037
|
| 178 |
+
time 0
|
| 179 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_108_103_0001.pdb
ADDED
|
@@ -0,0 +1,166 @@
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HEADER 06-APR-25 XXXX
|
| 2 |
+
EXPDTA THEORETICAL MODEL
|
| 3 |
+
REMARK 220
|
| 4 |
+
REMARK 220 EXPERIMENTAL DETAILS
|
| 5 |
+
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
|
| 6 |
+
REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
|
| 7 |
+
REMARK 220
|
| 8 |
+
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
|
| 9 |
+
REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
|
| 10 |
+
LINK N PRO A 1 C ALA A 10 1.08
|
| 11 |
+
ATOM 1 N PRO A 1 6.770 -13.905 2.308 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA PRO A 1 7.784 -14.860 2.761 1.00 0.00 C
|
| 13 |
+
ATOM 3 C PRO A 1 8.049 -15.967 1.743 1.00 0.00 C
|
| 14 |
+
ATOM 4 O PRO A 1 9.171 -16.459 1.624 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB PRO A 1 7.180 -15.432 4.046 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG PRO A 1 5.904 -14.677 4.238 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD PRO A 1 5.693 -13.787 3.047 1.00 0.00 C
|
| 18 |
+
ATOM 8 HA PRO A 1 8.719 -14.321 2.974 1.00 0.00 H
|
| 19 |
+
ATOM 9 1HB PRO A 1 7.017 -16.514 3.936 1.00 0.00 H
|
| 20 |
+
ATOM 10 2HB PRO A 1 7.880 -15.296 4.884 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HG PRO A 1 5.062 -15.376 4.352 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HG PRO A 1 5.950 -14.082 5.162 1.00 0.00 H
|
| 23 |
+
ATOM 13 1HD PRO A 1 4.808 -14.126 2.488 1.00 0.00 H
|
| 24 |
+
ATOM 14 2HD PRO A 1 5.565 -12.748 3.383 1.00 0.00 H
|
| 25 |
+
ATOM 15 N GLU A 2 6.899 -16.302 1.027 1.00 0.00 N
|
| 26 |
+
ATOM 16 CA GLU A 2 7.041 -17.154 -0.150 1.00 0.00 C
|
| 27 |
+
ATOM 17 C GLU A 2 6.999 -16.332 -1.435 1.00 0.00 C
|
| 28 |
+
ATOM 18 O GLU A 2 6.132 -15.470 -1.598 1.00 0.00 O
|
| 29 |
+
ATOM 19 CB GLU A 2 5.946 -18.224 -0.174 1.00 0.00 C
|
| 30 |
+
ATOM 20 CG GLU A 2 6.404 -19.584 0.330 1.00 0.00 C
|
| 31 |
+
ATOM 21 CD GLU A 2 5.708 -20.015 1.612 1.00 0.00 C
|
| 32 |
+
ATOM 22 OE1 GLU A 2 6.017 -21.112 2.131 1.00 0.00 O
|
| 33 |
+
ATOM 23 OE2 GLU A 2 4.847 -19.250 2.100 1.00 0.00 O
|
| 34 |
+
ATOM 24 H GLU A 2 5.980 -15.979 1.292 1.00 0.00 H
|
| 35 |
+
ATOM 25 HA GLU A 2 8.011 -17.650 -0.103 1.00 0.00 H
|
| 36 |
+
ATOM 26 1HB GLU A 2 5.106 -17.899 0.441 1.00 0.00 H
|
| 37 |
+
ATOM 27 2HB GLU A 2 5.578 -18.346 -1.193 1.00 0.00 H
|
| 38 |
+
ATOM 28 1HG GLU A 2 6.209 -20.330 -0.440 1.00 0.00 H
|
| 39 |
+
ATOM 29 2HG GLU A 2 7.479 -19.553 0.503 1.00 0.00 H
|
| 40 |
+
ATOM 30 N PHE A 3 8.069 -16.725 -1.995 1.00 0.00 N
|
| 41 |
+
ATOM 31 CA PHE A 3 8.237 -15.835 -3.137 1.00 0.00 C
|
| 42 |
+
ATOM 32 C PHE A 3 7.309 -16.236 -4.278 1.00 0.00 C
|
| 43 |
+
ATOM 33 O PHE A 3 7.276 -17.402 -4.677 1.00 0.00 O
|
| 44 |
+
ATOM 34 CB PHE A 3 9.692 -15.842 -3.617 1.00 0.00 C
|
| 45 |
+
ATOM 35 CG PHE A 3 9.946 -14.947 -4.800 1.00 0.00 C
|
| 46 |
+
ATOM 36 CD1 PHE A 3 10.159 -15.485 -6.063 1.00 0.00 C
|
| 47 |
+
ATOM 37 CD2 PHE A 3 9.972 -13.567 -4.648 1.00 0.00 C
|
| 48 |
+
ATOM 38 CE1 PHE A 3 10.395 -14.658 -7.159 1.00 0.00 C
|
| 49 |
+
ATOM 39 CE2 PHE A 3 10.206 -12.735 -5.739 1.00 0.00 C
|
| 50 |
+
ATOM 40 CZ PHE A 3 10.418 -13.283 -6.993 1.00 0.00 C
|
| 51 |
+
ATOM 41 H PHE A 3 8.754 -17.449 -1.830 1.00 0.00 H
|
| 52 |
+
ATOM 42 HA PHE A 3 7.978 -14.822 -2.827 1.00 0.00 H
|
| 53 |
+
ATOM 43 1HB PHE A 3 10.344 -15.525 -2.805 1.00 0.00 H
|
| 54 |
+
ATOM 44 2HB PHE A 3 9.980 -16.856 -3.890 1.00 0.00 H
|
| 55 |
+
ATOM 45 HD1 PHE A 3 10.139 -16.568 -6.191 1.00 0.00 H
|
| 56 |
+
ATOM 46 HD2 PHE A 3 9.805 -13.136 -3.660 1.00 0.00 H
|
| 57 |
+
ATOM 47 HE1 PHE A 3 10.561 -15.094 -8.144 1.00 0.00 H
|
| 58 |
+
ATOM 48 HE2 PHE A 3 10.223 -11.653 -5.608 1.00 0.00 H
|
| 59 |
+
ATOM 49 HZ PHE A 3 10.604 -12.633 -7.847 1.00 0.00 H
|
| 60 |
+
ATOM 50 N ARG A 4 6.580 -15.273 -4.732 1.00 0.00 N
|
| 61 |
+
ATOM 51 CA ARG A 4 5.800 -15.085 -5.951 1.00 0.00 C
|
| 62 |
+
ATOM 52 C ARG A 4 5.987 -13.679 -6.510 1.00 0.00 C
|
| 63 |
+
ATOM 53 O ARG A 4 5.891 -12.695 -5.773 1.00 0.00 O
|
| 64 |
+
ATOM 54 CB ARG A 4 4.316 -15.351 -5.687 1.00 0.00 C
|
| 65 |
+
ATOM 55 CG ARG A 4 4.045 -16.660 -4.963 1.00 0.00 C
|
| 66 |
+
ATOM 56 CD ARG A 4 2.557 -16.981 -4.916 1.00 0.00 C
|
| 67 |
+
ATOM 57 NE ARG A 4 2.148 -17.452 -3.596 1.00 0.00 N
|
| 68 |
+
ATOM 58 CZ ARG A 4 0.894 -17.715 -3.240 1.00 0.00 C
|
| 69 |
+
ATOM 59 NH1 ARG A 4 -0.103 -17.557 -4.103 1.00 0.00 N
|
| 70 |
+
ATOM 60 NH2 ARG A 4 0.634 -18.140 -2.012 1.00 0.00 N
|
| 71 |
+
ATOM 61 H ARG A 4 6.605 -14.533 -4.045 1.00 0.00 H
|
| 72 |
+
ATOM 62 HA ARG A 4 6.152 -15.795 -6.700 1.00 0.00 H
|
| 73 |
+
ATOM 63 1HB ARG A 4 3.902 -14.541 -5.089 1.00 0.00 H
|
| 74 |
+
ATOM 64 2HB ARG A 4 3.775 -15.368 -6.633 1.00 0.00 H
|
| 75 |
+
ATOM 65 1HG ARG A 4 4.555 -17.474 -5.479 1.00 0.00 H
|
| 76 |
+
ATOM 66 2HG ARG A 4 4.414 -16.593 -3.939 1.00 0.00 H
|
| 77 |
+
ATOM 67 1HD ARG A 4 1.984 -16.085 -5.153 1.00 0.00 H
|
| 78 |
+
ATOM 68 2HD ARG A 4 2.330 -17.760 -5.643 1.00 0.00 H
|
| 79 |
+
ATOM 69 HE ARG A 4 2.870 -17.589 -2.901 1.00 0.00 H
|
| 80 |
+
ATOM 70 1HH1 ARG A 4 0.087 -17.234 -5.041 1.00 0.00 H
|
| 81 |
+
ATOM 71 2HH1 ARG A 4 -1.051 -17.760 -3.822 1.00 0.00 H
|
| 82 |
+
ATOM 72 1HH2 ARG A 4 1.388 -18.263 -1.350 1.00 0.00 H
|
| 83 |
+
ATOM 73 2HH2 ARG A 4 -0.316 -18.341 -1.738 1.00 0.00 H
|
| 84 |
+
ATOM 74 N PRO A 5 6.335 -13.661 -7.647 1.00 0.00 N
|
| 85 |
+
ATOM 75 CA PRO A 5 6.577 -12.331 -8.211 1.00 0.00 C
|
| 86 |
+
ATOM 76 C PRO A 5 5.410 -11.373 -7.982 1.00 0.00 C
|
| 87 |
+
ATOM 77 O PRO A 5 5.623 -10.178 -7.756 1.00 0.00 O
|
| 88 |
+
ATOM 78 CB PRO A 5 6.769 -12.610 -9.704 1.00 0.00 C
|
| 89 |
+
ATOM 79 CG PRO A 5 6.953 -14.091 -9.795 1.00 0.00 C
|
| 90 |
+
ATOM 80 CD PRO A 5 6.445 -14.713 -8.526 1.00 0.00 C
|
| 91 |
+
ATOM 81 HA PRO A 5 7.494 -11.913 -7.770 1.00 0.00 H
|
| 92 |
+
ATOM 82 1HB PRO A 5 5.893 -12.259 -10.268 1.00 0.00 H
|
| 93 |
+
ATOM 83 2HB PRO A 5 7.639 -12.053 -10.082 1.00 0.00 H
|
| 94 |
+
ATOM 84 1HG PRO A 5 6.410 -14.489 -10.665 1.00 0.00 H
|
| 95 |
+
ATOM 85 2HG PRO A 5 8.015 -14.333 -9.946 1.00 0.00 H
|
| 96 |
+
ATOM 86 1HD PRO A 5 5.465 -15.177 -8.711 1.00 0.00 H
|
| 97 |
+
ATOM 87 2HD PRO A 5 7.168 -15.462 -8.169 1.00 0.00 H
|
| 98 |
+
ATOM 88 N GLU A 6 4.226 -11.790 -8.123 1.00 0.00 N
|
| 99 |
+
ATOM 89 CA GLU A 6 3.070 -10.941 -7.851 1.00 0.00 C
|
| 100 |
+
ATOM 90 C GLU A 6 2.951 -10.631 -6.362 1.00 0.00 C
|
| 101 |
+
ATOM 91 O GLU A 6 2.237 -9.705 -5.970 1.00 0.00 O
|
| 102 |
+
ATOM 92 CB GLU A 6 1.786 -11.604 -8.355 1.00 0.00 C
|
| 103 |
+
ATOM 93 CG GLU A 6 2.002 -12.985 -8.958 1.00 0.00 C
|
| 104 |
+
ATOM 94 CD GLU A 6 0.705 -13.699 -9.301 1.00 0.00 C
|
| 105 |
+
ATOM 95 OE1 GLU A 6 0.743 -14.912 -9.612 1.00 0.00 O
|
| 106 |
+
ATOM 96 OE2 GLU A 6 -0.359 -13.042 -9.259 1.00 0.00 O
|
| 107 |
+
ATOM 97 H GLU A 6 4.077 -12.740 -8.433 1.00 0.00 H
|
| 108 |
+
ATOM 98 HA GLU A 6 3.203 -9.996 -8.378 1.00 0.00 H
|
| 109 |
+
ATOM 99 1HB GLU A 6 1.078 -11.700 -7.531 1.00 0.00 H
|
| 110 |
+
ATOM 100 2HB GLU A 6 1.323 -10.971 -9.112 1.00 0.00 H
|
| 111 |
+
ATOM 101 1HG GLU A 6 2.596 -12.885 -9.866 1.00 0.00 H
|
| 112 |
+
ATOM 102 2HG GLU A 6 2.567 -13.593 -8.253 1.00 0.00 H
|
| 113 |
+
ATOM 103 N ASP A 7 3.626 -11.307 -5.686 1.00 0.00 N
|
| 114 |
+
ATOM 104 CA ASP A 7 3.568 -11.165 -4.235 1.00 0.00 C
|
| 115 |
+
ATOM 105 C ASP A 7 4.865 -10.574 -3.687 1.00 0.00 C
|
| 116 |
+
ATOM 106 O ASP A 7 5.258 -10.867 -2.556 1.00 0.00 O
|
| 117 |
+
ATOM 107 CB ASP A 7 3.286 -12.517 -3.575 1.00 0.00 C
|
| 118 |
+
ATOM 108 CG ASP A 7 1.905 -13.059 -3.900 1.00 0.00 C
|
| 119 |
+
ATOM 109 OD1 ASP A 7 0.925 -12.284 -3.882 1.00 0.00 O
|
| 120 |
+
ATOM 110 OD2 ASP A 7 1.796 -14.274 -4.175 1.00 0.00 O
|
| 121 |
+
ATOM 111 H ASP A 7 4.251 -11.990 -6.089 1.00 0.00 H
|
| 122 |
+
ATOM 112 HA ASP A 7 2.757 -10.480 -3.987 1.00 0.00 H
|
| 123 |
+
ATOM 113 1HB ASP A 7 4.031 -13.244 -3.901 1.00 0.00 H
|
| 124 |
+
ATOM 114 2HB ASP A 7 3.376 -12.419 -2.493 1.00 0.00 H
|
| 125 |
+
ATOM 115 N PHE A 8 5.322 -9.602 -4.186 1.00 0.00 N
|
| 126 |
+
ATOM 116 CA PHE A 8 6.501 -8.938 -3.641 1.00 0.00 C
|
| 127 |
+
ATOM 117 C PHE A 8 6.329 -8.668 -2.151 1.00 0.00 C
|
| 128 |
+
ATOM 118 O PHE A 8 5.314 -8.111 -1.728 1.00 0.00 O
|
| 129 |
+
ATOM 119 CB PHE A 8 6.772 -7.626 -4.384 1.00 0.00 C
|
| 130 |
+
ATOM 120 CG PHE A 8 8.175 -7.110 -4.211 1.00 0.00 C
|
| 131 |
+
ATOM 121 CD1 PHE A 8 8.438 -6.041 -3.363 1.00 0.00 C
|
| 132 |
+
ATOM 122 CD2 PHE A 8 9.232 -7.694 -4.897 1.00 0.00 C
|
| 133 |
+
ATOM 123 CE1 PHE A 8 9.736 -5.561 -3.201 1.00 0.00 C
|
| 134 |
+
ATOM 124 CE2 PHE A 8 10.532 -7.220 -4.741 1.00 0.00 C
|
| 135 |
+
ATOM 125 CZ PHE A 8 10.781 -6.153 -3.893 1.00 0.00 C
|
| 136 |
+
ATOM 126 H PHE A 8 4.882 -9.223 -5.012 1.00 0.00 H
|
| 137 |
+
ATOM 127 HA PHE A 8 7.361 -9.596 -3.773 1.00 0.00 H
|
| 138 |
+
ATOM 128 1HB PHE A 8 6.590 -7.767 -5.449 1.00 0.00 H
|
| 139 |
+
ATOM 129 2HB PHE A 8 6.082 -6.860 -4.033 1.00 0.00 H
|
| 140 |
+
ATOM 130 HD1 PHE A 8 7.614 -5.577 -2.820 1.00 0.00 H
|
| 141 |
+
ATOM 131 HD2 PHE A 8 9.035 -8.534 -5.565 1.00 0.00 H
|
| 142 |
+
ATOM 132 HE1 PHE A 8 9.927 -4.723 -2.531 1.00 0.00 H
|
| 143 |
+
ATOM 133 HE2 PHE A 8 11.353 -7.686 -5.285 1.00 0.00 H
|
| 144 |
+
ATOM 134 HZ PHE A 8 11.797 -5.779 -3.772 1.00 0.00 H
|
| 145 |
+
ATOM 135 N GLY A 9 7.240 -9.360 -1.415 1.00 0.00 N
|
| 146 |
+
ATOM 136 CA GLY A 9 7.293 -8.978 -0.012 1.00 0.00 C
|
| 147 |
+
ATOM 137 C GLY A 9 6.749 -10.046 0.918 1.00 0.00 C
|
| 148 |
+
ATOM 138 O GLY A 9 6.800 -9.896 2.140 1.00 0.00 O
|
| 149 |
+
ATOM 139 H GLY A 9 7.856 -10.087 -1.751 1.00 0.00 H
|
| 150 |
+
ATOM 140 1HA GLY A 9 8.325 -8.764 0.268 1.00 0.00 H
|
| 151 |
+
ATOM 141 2HA GLY A 9 6.723 -8.062 0.137 1.00 0.00 H
|
| 152 |
+
ATOM 142 N ALA A 10 6.174 -11.225 0.360 1.00 0.00 N
|
| 153 |
+
ATOM 143 CA ALA A 10 5.672 -12.349 1.147 1.00 0.00 C
|
| 154 |
+
ATOM 144 C ALA A 10 6.755 -13.405 1.348 1.00 0.00 C
|
| 155 |
+
ATOM 145 O ALA A 10 7.560 -13.660 0.453 1.00 0.00 O
|
| 156 |
+
ATOM 146 CB ALA A 10 4.449 -12.967 0.472 1.00 0.00 C
|
| 157 |
+
ATOM 147 H ALA A 10 6.119 -11.267 -0.648 1.00 0.00 H
|
| 158 |
+
ATOM 148 HA ALA A 10 5.381 -11.973 2.128 1.00 0.00 H
|
| 159 |
+
ATOM 149 1HB ALA A 10 4.087 -13.803 1.070 1.00 0.00 H
|
| 160 |
+
ATOM 150 2HB ALA A 10 3.664 -12.216 0.384 1.00 0.00 H
|
| 161 |
+
ATOM 151 3HB ALA A 10 4.722 -13.323 -0.520 1.00 0.00 H
|
| 162 |
+
TER
|
| 163 |
+
score 142.493
|
| 164 |
+
silent_score 142.493
|
| 165 |
+
time 0
|
| 166 |
+
|
data/7_13_hallucinated_scaffolds/paper_set_part_0/10_hallucinated_108_184_0001.pdb
ADDED
|
@@ -0,0 +1,134 @@
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| 1 |
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HEADER 06-APR-25 XXXX
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| 2 |
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EXPDTA THEORETICAL MODEL
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| 3 |
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REMARK 220
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REMARK 220 EXPERIMENTAL DETAILS
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REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
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REMARK 220 DATE OF DATA COLLECTION : 06-APR-25
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REMARK 220
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REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
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REMARK 220 VERSION 2025.13+HEAD.80dd00bc09
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LINK N PRO A 1 C ASP A 10 1.41
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| 11 |
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ATOM 1 N PRO A 1 1.919 -1.370 1.445 1.00 0.00 N
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| 12 |
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ATOM 2 CA PRO A 1 1.777 -1.300 2.901 1.00 0.00 C
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| 13 |
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ATOM 3 C PRO A 1 1.027 -2.498 3.479 1.00 0.00 C
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| 14 |
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ATOM 4 O PRO A 1 0.937 -2.658 4.696 1.00 0.00 O
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| 15 |
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ATOM 5 CB PRO A 1 0.987 -0.007 3.117 1.00 0.00 C
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| 16 |
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ATOM 6 CG PRO A 1 0.613 0.446 1.743 1.00 0.00 C
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| 17 |
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ATOM 7 CD PRO A 1 1.279 -0.457 0.745 1.00 0.00 C
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| 18 |
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ATOM 8 HA PRO A 1 2.775 -1.230 3.359 1.00 0.00 H
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| 19 |
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ATOM 9 1HB PRO A 1 0.109 -0.204 3.750 1.00 0.00 H
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| 20 |
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ATOM 10 2HB PRO A 1 1.608 0.729 3.649 1.00 0.00 H
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| 21 |
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ATOM 11 1HG PRO A 1 -0.480 0.420 1.619 1.00 0.00 H
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ATOM 12 2HG PRO A 1 0.925 1.489 1.589 1.00 0.00 H
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ATOM 13 1HD PRO A 1 0.515 -0.931 0.111 1.00 0.00 H
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ATOM 14 2HD PRO A 1 1.983 0.127 0.134 1.00 0.00 H
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ATOM 15 N GLY A 2 0.568 -3.215 2.611 1.00 0.00 N
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ATOM 16 CA GLY A 2 -0.391 -4.183 3.121 1.00 0.00 C
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ATOM 17 C GLY A 2 0.093 -5.616 3.012 1.00 0.00 C
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ATOM 18 O GLY A 2 -0.476 -6.518 3.632 1.00 0.00 O
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ATOM 19 H GLY A 2 0.777 -3.204 1.623 1.00 0.00 H
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ATOM 20 1HA GLY A 2 -0.606 -3.966 4.167 1.00 0.00 H
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ATOM 21 2HA GLY A 2 -1.329 -4.089 2.574 1.00 0.00 H
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ATOM 22 N ASN A 3 1.392 -5.763 3.025 1.00 0.00 N
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ATOM 23 CA ASN A 3 2.173 -6.983 3.199 1.00 0.00 C
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| 34 |
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ATOM 24 C ASN A 3 3.603 -6.811 2.694 1.00 0.00 C
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ATOM 25 O ASN A 3 3.834 -6.743 1.485 1.00 0.00 O
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ATOM 26 CB ASN A 3 1.498 -8.159 2.491 1.00 0.00 C
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ATOM 27 CG ASN A 3 2.116 -9.494 2.855 1.00 0.00 C
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ATOM 28 OD1 ASN A 3 2.661 -9.662 3.949 1.00 0.00 O
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ATOM 29 ND2 ASN A 3 2.036 -10.455 1.942 1.00 0.00 N
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ATOM 30 H ASN A 3 1.874 -4.885 2.893 1.00 0.00 H
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ATOM 31 HA ASN A 3 2.233 -7.207 4.265 1.00 0.00 H
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ATOM 32 1HB ASN A 3 0.439 -8.181 2.750 1.00 0.00 H
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ATOM 33 2HB ASN A 3 1.568 -8.023 1.412 1.00 0.00 H
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| 44 |
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ATOM 34 1HD2 ASN A 3 2.427 -11.357 2.129 1.00 0.00 H
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| 45 |
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ATOM 35 2HD2 ASN A 3 1.585 -10.278 1.068 1.00 0.00 H
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ATOM 36 N PRO A 4 4.398 -6.590 3.527 1.00 0.00 N
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ATOM 37 CA PRO A 4 5.780 -6.244 3.188 1.00 0.00 C
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| 48 |
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ATOM 38 C PRO A 4 6.599 -7.453 2.742 1.00 0.00 C
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ATOM 39 O PRO A 4 6.502 -8.525 3.344 1.00 0.00 O
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ATOM 40 CB PRO A 4 6.329 -5.664 4.494 1.00 0.00 C
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ATOM 41 CG PRO A 4 5.518 -6.311 5.570 1.00 0.00 C
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ATOM 42 CD PRO A 4 4.137 -6.565 5.038 1.00 0.00 C
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ATOM 43 HA PRO A 4 5.778 -5.484 2.393 1.00 0.00 H
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ATOM 44 1HB PRO A 4 7.402 -5.888 4.583 1.00 0.00 H
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ATOM 45 2HB PRO A 4 6.228 -4.569 4.491 1.00 0.00 H
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ATOM 46 1HG PRO A 4 5.990 -7.253 5.887 1.00 0.00 H
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ATOM 47 2HG PRO A 4 5.477 -5.662 6.457 1.00 0.00 H
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ATOM 48 1HD PRO A 4 3.769 -7.529 5.418 1.00 0.00 H
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ATOM 49 2HD PRO A 4 3.469 -5.746 5.345 1.00 0.00 H
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ATOM 50 N VAL A 5 6.689 -7.658 1.527 1.00 0.00 N
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ATOM 51 CA VAL A 5 7.740 -8.578 1.103 1.00 0.00 C
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ATOM 52 C VAL A 5 8.967 -7.788 0.653 1.00 0.00 C
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ATOM 53 O VAL A 5 8.845 -6.654 0.183 1.00 0.00 O
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| 64 |
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ATOM 54 CB VAL A 5 7.257 -9.506 -0.034 1.00 0.00 C
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ATOM 55 CG1 VAL A 5 7.945 -10.867 0.050 1.00 0.00 C
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| 66 |
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ATOM 56 CG2 VAL A 5 5.738 -9.667 0.018 1.00 0.00 C
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| 67 |
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ATOM 57 H VAL A 5 6.093 -7.237 0.829 1.00 0.00 H
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| 68 |
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ATOM 58 HA VAL A 5 8.019 -9.201 1.954 1.00 0.00 H
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ATOM 59 HB VAL A 5 7.540 -9.069 -0.992 1.00 0.00 H
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ATOM 60 1HG1 VAL A 5 7.590 -11.505 -0.760 1.00 0.00 H
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ATOM 61 2HG1 VAL A 5 9.023 -10.736 -0.038 1.00 0.00 H
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ATOM 62 3HG1 VAL A 5 7.712 -11.334 1.007 1.00 0.00 H
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ATOM 63 1HG2 VAL A 5 5.414 -10.323 -0.790 1.00 0.00 H
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ATOM 64 2HG2 VAL A 5 5.451 -10.101 0.976 1.00 0.00 H
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ATOM 65 3HG2 VAL A 5 5.265 -8.691 -0.095 1.00 0.00 H
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ATOM 66 N ALA A 6 10.052 -8.430 0.821 1.00 0.00 N
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| 77 |
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ATOM 67 CA ALA A 6 11.335 -7.818 0.483 1.00 0.00 C
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ATOM 68 C ALA A 6 11.282 -7.159 -0.893 1.00 0.00 C
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ATOM 69 O ALA A 6 10.786 -7.752 -1.854 1.00 0.00 O
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ATOM 70 CB ALA A 6 12.449 -8.860 0.527 1.00 0.00 C
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ATOM 71 H ALA A 6 10.037 -9.370 1.190 1.00 0.00 H
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ATOM 72 HA ALA A 6 11.546 -7.044 1.221 1.00 0.00 H
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ATOM 73 1HB ALA A 6 13.398 -8.389 0.273 1.00 0.00 H
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ATOM 74 2HB ALA A 6 12.511 -9.284 1.529 1.00 0.00 H
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ATOM 75 3HB ALA A 6 12.234 -9.652 -0.189 1.00 0.00 H
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| 86 |
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ATOM 76 N GLY A 7 11.515 -5.831 -0.744 1.00 0.00 N
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| 87 |
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ATOM 77 CA GLY A 7 11.513 -5.028 -1.956 1.00 0.00 C
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| 88 |
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ATOM 78 C GLY A 7 10.163 -4.406 -2.257 1.00 0.00 C
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| 89 |
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ATOM 79 O GLY A 7 10.011 -3.689 -3.248 1.00 0.00 O
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| 90 |
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ATOM 80 H GLY A 7 11.686 -5.381 0.144 1.00 0.00 H
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| 91 |
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ATOM 81 1HA GLY A 7 12.252 -4.232 -1.866 1.00 0.00 H
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| 92 |
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ATOM 82 2HA GLY A 7 11.809 -5.647 -2.803 1.00 0.00 H
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| 93 |
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ATOM 83 N SER A 8 9.405 -4.670 -1.303 1.00 0.00 N
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| 94 |
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ATOM 84 CA SER A 8 8.074 -4.197 -1.672 1.00 0.00 C
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| 95 |
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ATOM 85 C SER A 8 7.737 -2.889 -0.964 1.00 0.00 C
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| 96 |
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ATOM 86 O SER A 8 8.149 -2.670 0.176 1.00 0.00 O
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| 97 |
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ATOM 87 CB SER A 8 7.019 -5.253 -1.340 1.00 0.00 C
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| 98 |
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ATOM 88 OG SER A 8 5.813 -4.642 -0.913 1.00 0.00 O
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ATOM 89 H SER A 8 9.539 -5.112 -0.405 1.00 0.00 H
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ATOM 90 HA SER A 8 8.057 -4.014 -2.747 1.00 0.00 H
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ATOM 91 1HB SER A 8 6.830 -5.867 -2.220 1.00 0.00 H
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| 102 |
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ATOM 92 2HB SER A 8 7.396 -5.910 -0.558 1.00 0.00 H
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ATOM 93 HG SER A 8 5.971 -3.695 -0.942 1.00 0.00 H
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ATOM 94 N ASN A 9 7.100 -2.012 -1.765 1.00 0.00 N
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| 105 |
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ATOM 95 CA ASN A 9 6.630 -0.743 -1.220 1.00 0.00 C
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| 106 |
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ATOM 96 C ASN A 9 5.128 -0.771 -0.949 1.00 0.00 C
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| 107 |
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ATOM 97 O ASN A 9 4.504 0.278 -0.782 1.00 0.00 O
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| 108 |
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ATOM 98 CB ASN A 9 6.978 0.409 -2.165 1.00 0.00 C
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| 109 |
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ATOM 99 CG ASN A 9 8.472 0.593 -2.337 1.00 0.00 C
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| 110 |
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ATOM 100 OD1 ASN A 9 9.250 0.356 -1.409 1.00 0.00 O
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| 111 |
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ATOM 101 ND2 ASN A 9 8.885 1.015 -3.526 1.00 0.00 N
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| 112 |
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ATOM 102 H ASN A 9 6.941 -2.217 -2.741 1.00 0.00 H
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| 113 |
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ATOM 103 HA ASN A 9 7.127 -0.571 -0.264 1.00 0.00 H
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| 114 |
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ATOM 104 1HB ASN A 9 6.532 0.225 -3.143 1.00 0.00 H
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| 115 |
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ATOM 105 2HB ASN A 9 6.552 1.336 -1.781 1.00 0.00 H
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| 116 |
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ATOM 106 1HD2 ASN A 9 9.861 1.154 -3.696 1.00 0.00 H
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| 117 |
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ATOM 107 2HD2 ASN A 9 8.221 1.194 -4.251 1.00 0.00 H
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| 118 |
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ATOM 108 N ASP A 10 4.702 -1.917 -0.814 1.00 0.00 N
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| 119 |
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ATOM 109 CA ASP A 10 3.286 -1.990 -0.469 1.00 0.00 C
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| 120 |
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ATOM 110 C ASP A 10 3.092 -2.039 1.045 1.00 0.00 C
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| 121 |
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ATOM 111 O ASP A 10 3.907 -2.614 1.767 1.00 0.00 O
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| 122 |
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ATOM 112 CB ASP A 10 2.637 -3.212 -1.122 1.00 0.00 C
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| 123 |
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ATOM 113 CG ASP A 10 1.253 -2.923 -1.676 1.00 0.00 C
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| 124 |
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ATOM 114 OD1 ASP A 10 0.462 -2.224 -1.008 1.00 0.00 O
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| 125 |
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ATOM 115 OD2 ASP A 10 0.950 -3.402 -2.791 1.00 0.00 O
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| 126 |
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ATOM 116 H ASP A 10 5.228 -2.773 -0.918 1.00 0.00 H
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| 127 |
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ATOM 117 HA ASP A 10 2.792 -1.092 -0.842 1.00 0.00 H
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| 128 |
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ATOM 118 1HB ASP A 10 3.270 -3.569 -1.935 1.00 0.00 H
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| 129 |
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ATOM 119 2HB ASP A 10 2.558 -4.017 -0.390 1.00 0.00 H
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TER
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score 106.874
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silent_score 106.874
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time 0
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