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- data/14-16_hallucinated-scaffolds/15_hallucinated_100_124_0001.pdb +267 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_100_13_0001.pdb +237 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_100_156_0001.pdb +241 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_100_163_0001.pdb +241 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_100_189_0001.pdb +262 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_100_190_0001.pdb +247 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_100_192_0001.pdb +237 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_100_211_0001.pdb +237 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_100_225_0001.pdb +249 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_100_46_0001.pdb +242 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_100_98_0001.pdb +241 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_101_101_0001.pdb +248 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_101_129_0001.pdb +254 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_101_158_0001.pdb +247 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_101_164_0001.pdb +248 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_101_170_0001.pdb +255 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_101_197_0001.pdb +247 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_101_199_0001.pdb +268 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_101_203_0001.pdb +261 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_101_27_0001.pdb +216 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_101_2_0001.pdb +273 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_101_47_0001.pdb +248 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_101_73_0001.pdb +249 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_102_10_0001.pdb +264 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_102_134_0001.pdb +248 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_102_13_0001.pdb +242 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_102_14_0001.pdb +285 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_102_158_0001.pdb +265 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_102_166_0001.pdb +239 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_102_171_0001.pdb +278 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_102_190_0001.pdb +248 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_102_191_0001.pdb +245 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_102_198_0001.pdb +258 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_102_209_0001.pdb +245 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_102_28_0001.pdb +230 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_102_66_0001.pdb +258 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_102_71_0001.pdb +238 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_102_77_0001.pdb +237 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_102_81_0001.pdb +267 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_102_87_0001.pdb +240 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_103_126_0001.pdb +252 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_103_137_0001.pdb +259 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_103_141_0001.pdb +263 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_103_146_0001.pdb +242 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_103_15_0001.pdb +239 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_103_167_0001.pdb +259 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_103_173_0001.pdb +253 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_103_182_0001.pdb +257 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_103_185_0001.pdb +253 -0
- data/14-16_hallucinated-scaffolds/15_hallucinated_103_186_0001.pdb +243 -0
data/14-16_hallucinated-scaffolds/15_hallucinated_100_124_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 MET A 1 C ARG A 15 1.29
|
| 11 |
+
ATOM 1 N MET A 1 -7.413 0.133 0.921 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA MET A 1 -6.513 -0.319 -0.136 1.00 0.00 C
|
| 13 |
+
ATOM 3 C MET A 1 -6.751 0.463 -1.424 1.00 0.00 C
|
| 14 |
+
ATOM 4 O MET A 1 -7.834 0.405 -2.006 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB MET A 1 -6.691 -1.816 -0.392 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG MET A 1 -5.593 -2.427 -1.247 1.00 0.00 C
|
| 17 |
+
ATOM 7 SD MET A 1 -5.755 -4.248 -1.404 1.00 0.00 S
|
| 18 |
+
ATOM 8 CE MET A 1 -4.459 -4.785 -0.253 1.00 0.00 C
|
| 19 |
+
ATOM 9 H MET A 1 -8.241 -0.408 1.127 1.00 0.00 H
|
| 20 |
+
ATOM 10 HA MET A 1 -5.487 -0.141 0.184 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HB MET A 1 -6.717 -2.347 0.559 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HB MET A 1 -7.646 -1.989 -0.890 1.00 0.00 H
|
| 23 |
+
ATOM 13 1HG MET A 1 -5.623 -1.990 -2.244 1.00 0.00 H
|
| 24 |
+
ATOM 14 2HG MET A 1 -4.622 -2.203 -0.806 1.00 0.00 H
|
| 25 |
+
ATOM 15 1HE MET A 1 -4.423 -5.874 -0.228 1.00 0.00 H
|
| 26 |
+
ATOM 16 2HE MET A 1 -3.495 -4.396 -0.583 1.00 0.00 H
|
| 27 |
+
ATOM 17 3HE MET A 1 -4.680 -4.407 0.746 1.00 0.00 H
|
| 28 |
+
ATOM 18 N VAL A 2 -5.765 1.145 -1.813 1.00 0.00 N
|
| 29 |
+
ATOM 19 CA VAL A 2 -5.828 1.911 -3.053 1.00 0.00 C
|
| 30 |
+
ATOM 20 C VAL A 2 -5.205 1.105 -4.191 1.00 0.00 C
|
| 31 |
+
ATOM 21 O VAL A 2 -4.145 0.498 -4.022 1.00 0.00 O
|
| 32 |
+
ATOM 22 CB VAL A 2 -5.115 3.275 -2.915 1.00 0.00 C
|
| 33 |
+
ATOM 23 CG1 VAL A 2 -5.159 4.044 -4.234 1.00 0.00 C
|
| 34 |
+
ATOM 24 CG2 VAL A 2 -5.748 4.096 -1.793 1.00 0.00 C
|
| 35 |
+
ATOM 25 H VAL A 2 -4.917 1.166 -1.264 1.00 0.00 H
|
| 36 |
+
ATOM 26 HA VAL A 2 -6.876 2.099 -3.291 1.00 0.00 H
|
| 37 |
+
ATOM 27 HB VAL A 2 -4.063 3.103 -2.686 1.00 0.00 H
|
| 38 |
+
ATOM 28 1HG1 VAL A 2 -4.651 5.001 -4.114 1.00 0.00 H
|
| 39 |
+
ATOM 29 2HG1 VAL A 2 -4.660 3.464 -5.010 1.00 0.00 H
|
| 40 |
+
ATOM 30 3HG1 VAL A 2 -6.196 4.218 -4.519 1.00 0.00 H
|
| 41 |
+
ATOM 31 1HG2 VAL A 2 -5.234 5.053 -1.708 1.00 0.00 H
|
| 42 |
+
ATOM 32 2HG2 VAL A 2 -6.801 4.268 -2.017 1.00 0.00 H
|
| 43 |
+
ATOM 33 3HG2 VAL A 2 -5.661 3.553 -0.851 1.00 0.00 H
|
| 44 |
+
ATOM 34 N LYS A 3 -6.135 1.001 -5.291 1.00 0.00 N
|
| 45 |
+
ATOM 35 CA LYS A 3 -5.768 0.155 -6.423 1.00 0.00 C
|
| 46 |
+
ATOM 36 C LYS A 3 -4.764 0.858 -7.331 1.00 0.00 C
|
| 47 |
+
ATOM 37 O LYS A 3 -5.064 1.908 -7.902 1.00 0.00 O
|
| 48 |
+
ATOM 38 CB LYS A 3 -7.011 -0.240 -7.223 1.00 0.00 C
|
| 49 |
+
ATOM 39 CG LYS A 3 -7.884 -1.280 -6.536 1.00 0.00 C
|
| 50 |
+
ATOM 40 CD LYS A 3 -9.082 -1.660 -7.397 1.00 0.00 C
|
| 51 |
+
ATOM 41 CE LYS A 3 -10.006 -2.631 -6.673 1.00 0.00 C
|
| 52 |
+
ATOM 42 NZ LYS A 3 -11.227 -2.936 -7.477 1.00 0.00 N
|
| 53 |
+
ATOM 43 H LYS A 3 -7.021 1.487 -5.306 1.00 0.00 H
|
| 54 |
+
ATOM 44 HA LYS A 3 -5.298 -0.751 -6.040 1.00 0.00 H
|
| 55 |
+
ATOM 45 1HB LYS A 3 -7.621 0.645 -7.408 1.00 0.00 H
|
| 56 |
+
ATOM 46 2HB LYS A 3 -6.709 -0.638 -8.192 1.00 0.00 H
|
| 57 |
+
ATOM 47 1HG LYS A 3 -7.294 -2.176 -6.336 1.00 0.00 H
|
| 58 |
+
ATOM 48 2HG LYS A 3 -8.243 -0.884 -5.587 1.00 0.00 H
|
| 59 |
+
ATOM 49 1HD LYS A 3 -9.645 -0.762 -7.655 1.00 0.00 H
|
| 60 |
+
ATOM 50 2HD LYS A 3 -8.734 -2.126 -8.319 1.00 0.00 H
|
| 61 |
+
ATOM 51 1HE LYS A 3 -9.473 -3.560 -6.474 1.00 0.00 H
|
| 62 |
+
ATOM 52 2HE LYS A 3 -10.311 -2.201 -5.719 1.00 0.00 H
|
| 63 |
+
ATOM 53 1HZ LYS A 3 -11.814 -3.580 -6.967 1.00 0.00 H
|
| 64 |
+
ATOM 54 2HZ LYS A 3 -11.738 -2.082 -7.652 1.00 0.00 H
|
| 65 |
+
ATOM 55 3HZ LYS A 3 -10.956 -3.352 -8.356 1.00 0.00 H
|
| 66 |
+
ATOM 56 N LEU A 4 -3.559 0.531 -7.284 1.00 0.00 N
|
| 67 |
+
ATOM 57 CA LEU A 4 -2.435 0.888 -8.142 1.00 0.00 C
|
| 68 |
+
ATOM 58 C LEU A 4 -1.856 -0.348 -8.822 1.00 0.00 C
|
| 69 |
+
ATOM 59 O LEU A 4 -2.299 -1.470 -8.562 1.00 0.00 O
|
| 70 |
+
ATOM 60 CB LEU A 4 -1.346 1.596 -7.333 1.00 0.00 C
|
| 71 |
+
ATOM 61 CG LEU A 4 -1.755 2.895 -6.636 1.00 0.00 C
|
| 72 |
+
ATOM 62 CD1 LEU A 4 -0.625 3.397 -5.744 1.00 0.00 C
|
| 73 |
+
ATOM 63 CD2 LEU A 4 -2.142 3.954 -7.664 1.00 0.00 C
|
| 74 |
+
ATOM 64 H LEU A 4 -3.402 -0.084 -6.498 1.00 0.00 H
|
| 75 |
+
ATOM 65 HA LEU A 4 -2.792 1.568 -8.914 1.00 0.00 H
|
| 76 |
+
ATOM 66 1HB LEU A 4 -0.986 0.914 -6.564 1.00 0.00 H
|
| 77 |
+
ATOM 67 2HB LEU A 4 -0.516 1.831 -7.999 1.00 0.00 H
|
| 78 |
+
ATOM 68 HG LEU A 4 -2.609 2.705 -5.985 1.00 0.00 H
|
| 79 |
+
ATOM 69 1HD1 LEU A 4 -0.931 4.322 -5.255 1.00 0.00 H
|
| 80 |
+
ATOM 70 2HD1 LEU A 4 -0.397 2.646 -4.988 1.00 0.00 H
|
| 81 |
+
ATOM 71 3HD1 LEU A 4 0.261 3.583 -6.350 1.00 0.00 H
|
| 82 |
+
ATOM 72 1HD2 LEU A 4 -2.431 4.871 -7.150 1.00 0.00 H
|
| 83 |
+
ATOM 73 2HD2 LEU A 4 -1.292 4.156 -8.316 1.00 0.00 H
|
| 84 |
+
ATOM 74 3HD2 LEU A 4 -2.980 3.593 -8.261 1.00 0.00 H
|
| 85 |
+
ATOM 75 N PRO A 5 -1.086 -0.103 -9.966 1.00 0.00 N
|
| 86 |
+
ATOM 76 CA PRO A 5 -0.391 -1.301 -10.444 1.00 0.00 C
|
| 87 |
+
ATOM 77 C PRO A 5 0.182 -2.143 -9.306 1.00 0.00 C
|
| 88 |
+
ATOM 78 O PRO A 5 0.541 -1.605 -8.256 1.00 0.00 O
|
| 89 |
+
ATOM 79 CB PRO A 5 0.727 -0.734 -11.321 1.00 0.00 C
|
| 90 |
+
ATOM 80 CG PRO A 5 0.333 0.685 -11.574 1.00 0.00 C
|
| 91 |
+
ATOM 81 CD PRO A 5 -0.621 1.114 -10.496 1.00 0.00 C
|
| 92 |
+
ATOM 82 HA PRO A 5 -1.087 -1.909 -11.041 1.00 0.00 H
|
| 93 |
+
ATOM 83 1HB PRO A 5 1.692 -0.817 -10.800 1.00 0.00 H
|
| 94 |
+
ATOM 84 2HB PRO A 5 0.811 -1.319 -12.248 1.00 0.00 H
|
| 95 |
+
ATOM 85 1HG PRO A 5 1.223 1.331 -11.582 1.00 0.00 H
|
| 96 |
+
ATOM 86 2HG PRO A 5 -0.136 0.778 -12.565 1.00 0.00 H
|
| 97 |
+
ATOM 87 1HD PRO A 5 -0.080 1.703 -9.740 1.00 0.00 H
|
| 98 |
+
ATOM 88 2HD PRO A 5 -1.435 1.706 -10.940 1.00 0.00 H
|
| 99 |
+
ATOM 89 N PRO A 6 -0.063 -3.522 -9.373 1.00 0.00 N
|
| 100 |
+
ATOM 90 CA PRO A 6 0.321 -4.450 -8.307 1.00 0.00 C
|
| 101 |
+
ATOM 91 C PRO A 6 1.698 -4.140 -7.723 1.00 0.00 C
|
| 102 |
+
ATOM 92 O PRO A 6 1.925 -4.344 -6.527 1.00 0.00 O
|
| 103 |
+
ATOM 93 CB PRO A 6 0.319 -5.811 -9.007 1.00 0.00 C
|
| 104 |
+
ATOM 94 CG PRO A 6 0.140 -5.495 -10.457 1.00 0.00 C
|
| 105 |
+
ATOM 95 CD PRO A 6 -0.265 -4.054 -10.584 1.00 0.00 C
|
| 106 |
+
ATOM 96 HA PRO A 6 -0.436 -4.419 -7.510 1.00 0.00 H
|
| 107 |
+
ATOM 97 1HB PRO A 6 1.262 -6.340 -8.804 1.00 0.00 H
|
| 108 |
+
ATOM 98 2HB PRO A 6 -0.493 -6.438 -8.609 1.00 0.00 H
|
| 109 |
+
ATOM 99 1HG PRO A 6 1.075 -5.684 -11.005 1.00 0.00 H
|
| 110 |
+
ATOM 100 2HG PRO A 6 -0.625 -6.152 -10.897 1.00 0.00 H
|
| 111 |
+
ATOM 101 1HD PRO A 6 0.368 -3.559 -11.335 1.00 0.00 H
|
| 112 |
+
ATOM 102 2HD PRO A 6 -1.325 -3.994 -10.870 1.00 0.00 H
|
| 113 |
+
ATOM 103 N GLU A 7 2.559 -3.522 -8.493 1.00 0.00 N
|
| 114 |
+
ATOM 104 CA GLU A 7 3.894 -3.189 -8.004 1.00 0.00 C
|
| 115 |
+
ATOM 105 C GLU A 7 3.865 -1.944 -7.123 1.00 0.00 C
|
| 116 |
+
ATOM 106 O GLU A 7 4.827 -1.662 -6.406 1.00 0.00 O
|
| 117 |
+
ATOM 107 CB GLU A 7 4.859 -2.983 -9.175 1.00 0.00 C
|
| 118 |
+
ATOM 108 CG GLU A 7 5.267 -4.273 -9.871 1.00 0.00 C
|
| 119 |
+
ATOM 109 CD GLU A 7 5.465 -4.110 -11.369 1.00 0.00 C
|
| 120 |
+
ATOM 110 OE1 GLU A 7 6.615 -4.242 -11.847 1.00 0.00 O
|
| 121 |
+
ATOM 111 OE2 GLU A 7 4.463 -3.848 -12.071 1.00 0.00 O
|
| 122 |
+
ATOM 112 H GLU A 7 2.304 -3.270 -9.437 1.00 0.00 H
|
| 123 |
+
ATOM 113 HA GLU A 7 4.257 -4.018 -7.396 1.00 0.00 H
|
| 124 |
+
ATOM 114 1HB GLU A 7 4.398 -2.329 -9.915 1.00 0.00 H
|
| 125 |
+
ATOM 115 2HB GLU A 7 5.763 -2.489 -8.819 1.00 0.00 H
|
| 126 |
+
ATOM 116 1HG GLU A 7 6.199 -4.631 -9.433 1.00 0.00 H
|
| 127 |
+
ATOM 117 2HG GLU A 7 4.501 -5.027 -9.694 1.00 0.00 H
|
| 128 |
+
ATOM 118 N GLN A 8 2.609 -1.283 -6.984 1.00 0.00 N
|
| 129 |
+
ATOM 119 CA GLN A 8 2.559 0.013 -6.316 1.00 0.00 C
|
| 130 |
+
ATOM 120 C GLN A 8 1.329 0.121 -5.419 1.00 0.00 C
|
| 131 |
+
ATOM 121 O GLN A 8 0.752 1.201 -5.275 1.00 0.00 O
|
| 132 |
+
ATOM 122 CB GLN A 8 2.562 1.147 -7.342 1.00 0.00 C
|
| 133 |
+
ATOM 123 CG GLN A 8 3.809 1.184 -8.214 1.00 0.00 C
|
| 134 |
+
ATOM 124 CD GLN A 8 3.760 2.278 -9.263 1.00 0.00 C
|
| 135 |
+
ATOM 125 OE1 GLN A 8 2.992 3.238 -9.142 1.00 0.00 O
|
| 136 |
+
ATOM 126 NE2 GLN A 8 4.579 2.143 -10.300 1.00 0.00 N
|
| 137 |
+
ATOM 127 H GLN A 8 1.753 -1.688 -7.336 1.00 0.00 H
|
| 138 |
+
ATOM 128 HA GLN A 8 3.443 0.112 -5.686 1.00 0.00 H
|
| 139 |
+
ATOM 129 1HB GLN A 8 1.694 1.050 -7.994 1.00 0.00 H
|
| 140 |
+
ATOM 130 2HB GLN A 8 2.479 2.104 -6.827 1.00 0.00 H
|
| 141 |
+
ATOM 131 1HG GLN A 8 4.678 1.361 -7.580 1.00 0.00 H
|
| 142 |
+
ATOM 132 2HG GLN A 8 3.910 0.227 -8.727 1.00 0.00 H
|
| 143 |
+
ATOM 133 1HE2 GLN A 8 4.590 2.835 -11.023 1.00 0.00 H
|
| 144 |
+
ATOM 134 2HE2 GLN A 8 5.186 1.350 -10.359 1.00 0.00 H
|
| 145 |
+
ATOM 135 N GLN A 9 0.749 -0.964 -5.086 1.00 0.00 N
|
| 146 |
+
ATOM 136 CA GLN A 9 -0.394 -0.936 -4.180 1.00 0.00 C
|
| 147 |
+
ATOM 137 C GLN A 9 -0.005 -0.360 -2.821 1.00 0.00 C
|
| 148 |
+
ATOM 138 O GLN A 9 1.144 -0.488 -2.393 1.00 0.00 O
|
| 149 |
+
ATOM 139 CB GLN A 9 -0.977 -2.339 -4.007 1.00 0.00 C
|
| 150 |
+
ATOM 140 CG GLN A 9 -1.508 -2.948 -5.299 1.00 0.00 C
|
| 151 |
+
ATOM 141 CD GLN A 9 -2.015 -4.366 -5.115 1.00 0.00 C
|
| 152 |
+
ATOM 142 OE1 GLN A 9 -2.600 -4.700 -4.080 1.00 0.00 O
|
| 153 |
+
ATOM 143 NE2 GLN A 9 -1.793 -5.209 -6.117 1.00 0.00 N
|
| 154 |
+
ATOM 144 H GLN A 9 1.072 -1.852 -5.443 1.00 0.00 H
|
| 155 |
+
ATOM 145 HA GLN A 9 -1.161 -0.292 -4.610 1.00 0.00 H
|
| 156 |
+
ATOM 146 1HB GLN A 9 -0.212 -3.004 -3.607 1.00 0.00 H
|
| 157 |
+
ATOM 147 2HB GLN A 9 -1.793 -2.307 -3.285 1.00 0.00 H
|
| 158 |
+
ATOM 148 1HG GLN A 9 -2.334 -2.338 -5.664 1.00 0.00 H
|
| 159 |
+
ATOM 149 2HG GLN A 9 -0.705 -2.968 -6.036 1.00 0.00 H
|
| 160 |
+
ATOM 150 1HE2 GLN A 9 -2.105 -6.158 -6.052 1.00 0.00 H
|
| 161 |
+
ATOM 151 2HE2 GLN A 9 -1.314 -4.896 -6.937 1.00 0.00 H
|
| 162 |
+
ATOM 152 N MET A 10 -0.791 0.445 -2.393 1.00 0.00 N
|
| 163 |
+
ATOM 153 CA MET A 10 -0.414 1.076 -1.131 1.00 0.00 C
|
| 164 |
+
ATOM 154 C MET A 10 -1.632 1.263 -0.232 1.00 0.00 C
|
| 165 |
+
ATOM 155 O MET A 10 -2.770 1.152 -0.690 1.00 0.00 O
|
| 166 |
+
ATOM 156 CB MET A 10 0.261 2.425 -1.384 1.00 0.00 C
|
| 167 |
+
ATOM 157 CG MET A 10 -0.665 3.471 -1.984 1.00 0.00 C
|
| 168 |
+
ATOM 158 SD MET A 10 0.184 5.070 -2.288 1.00 0.00 S
|
| 169 |
+
ATOM 159 CE MET A 10 -0.946 6.200 -1.428 1.00 0.00 C
|
| 170 |
+
ATOM 160 H MET A 10 -1.663 0.705 -2.832 1.00 0.00 H
|
| 171 |
+
ATOM 161 HA MET A 10 0.293 0.425 -0.617 1.00 0.00 H
|
| 172 |
+
ATOM 162 1HB MET A 10 0.654 2.816 -0.447 1.00 0.00 H
|
| 173 |
+
ATOM 163 2HB MET A 10 1.105 2.289 -2.061 1.00 0.00 H
|
| 174 |
+
ATOM 164 1HG MET A 10 -1.063 3.105 -2.930 1.00 0.00 H
|
| 175 |
+
ATOM 165 2HG MET A 10 -1.502 3.647 -1.308 1.00 0.00 H
|
| 176 |
+
ATOM 166 1HE MET A 10 -0.575 7.222 -1.515 1.00 0.00 H
|
| 177 |
+
ATOM 167 2HE MET A 10 -1.938 6.133 -1.876 1.00 0.00 H
|
| 178 |
+
ATOM 168 3HE MET A 10 -1.005 5.924 -0.374 1.00 0.00 H
|
| 179 |
+
ATOM 169 N TRP A 11 -1.452 1.293 1.004 1.00 0.00 N
|
| 180 |
+
ATOM 170 CA TRP A 11 -2.448 1.575 2.033 1.00 0.00 C
|
| 181 |
+
ATOM 171 C TRP A 11 -2.519 3.070 2.326 1.00 0.00 C
|
| 182 |
+
ATOM 172 O TRP A 11 -1.512 3.688 2.679 1.00 0.00 O
|
| 183 |
+
ATOM 173 CB TRP A 11 -2.129 0.805 3.317 1.00 0.00 C
|
| 184 |
+
ATOM 174 CG TRP A 11 -3.328 0.516 4.168 1.00 0.00 C
|
| 185 |
+
ATOM 175 CD1 TRP A 11 -3.839 1.299 5.166 1.00 0.00 C
|
| 186 |
+
ATOM 176 CD2 TRP A 11 -4.165 -0.643 4.099 1.00 0.00 C
|
| 187 |
+
ATOM 177 NE1 TRP A 11 -4.944 0.697 5.721 1.00 0.00 N
|
| 188 |
+
ATOM 178 CE2 TRP A 11 -5.166 -0.495 5.085 1.00 0.00 C
|
| 189 |
+
ATOM 179 CE3 TRP A 11 -4.167 -1.792 3.297 1.00 0.00 C
|
| 190 |
+
ATOM 180 CZ2 TRP A 11 -6.160 -1.455 5.290 1.00 0.00 C
|
| 191 |
+
ATOM 181 CZ3 TRP A 11 -5.157 -2.747 3.504 1.00 0.00 C
|
| 192 |
+
ATOM 182 CH2 TRP A 11 -6.138 -2.570 4.493 1.00 0.00 C
|
| 193 |
+
ATOM 183 H TRP A 11 -0.501 1.095 1.281 1.00 0.00 H
|
| 194 |
+
ATOM 184 HA TRP A 11 -3.423 1.253 1.668 1.00 0.00 H
|
| 195 |
+
ATOM 185 1HB TRP A 11 -1.657 -0.144 3.064 1.00 0.00 H
|
| 196 |
+
ATOM 186 2HB TRP A 11 -1.419 1.375 3.916 1.00 0.00 H
|
| 197 |
+
ATOM 187 HD1 TRP A 11 -3.430 2.259 5.476 1.00 0.00 H
|
| 198 |
+
ATOM 188 HE1 TRP A 11 -5.501 1.071 6.475 1.00 0.00 H
|
| 199 |
+
ATOM 189 HE3 TRP A 11 -3.410 -1.933 2.526 1.00 0.00 H
|
| 200 |
+
ATOM 190 HZ2 TRP A 11 -6.932 -1.336 6.050 1.00 0.00 H
|
| 201 |
+
ATOM 191 HZ3 TRP A 11 -5.152 -3.639 2.878 1.00 0.00 H
|
| 202 |
+
ATOM 192 HH2 TRP A 11 -6.898 -3.340 4.628 1.00 0.00 H
|
| 203 |
+
ATOM 193 N CYS A 12 -3.824 3.541 1.924 1.00 0.00 N
|
| 204 |
+
ATOM 194 CA CYS A 12 -4.024 4.958 2.205 1.00 0.00 C
|
| 205 |
+
ATOM 195 C CYS A 12 -5.260 5.174 3.070 1.00 0.00 C
|
| 206 |
+
ATOM 196 O CYS A 12 -6.337 4.662 2.760 1.00 0.00 O
|
| 207 |
+
ATOM 197 CB CYS A 12 -4.157 5.749 0.904 1.00 0.00 C
|
| 208 |
+
ATOM 198 SG CYS A 12 -3.965 7.532 1.114 1.00 0.00 S
|
| 209 |
+
ATOM 199 H CYS A 12 -4.570 3.015 1.492 1.00 0.00 H
|
| 210 |
+
ATOM 200 HA CYS A 12 -3.156 5.328 2.750 1.00 0.00 H
|
| 211 |
+
ATOM 201 1HB CYS A 12 -3.406 5.407 0.192 1.00 0.00 H
|
| 212 |
+
ATOM 202 2HB CYS A 12 -5.136 5.562 0.463 1.00 0.00 H
|
| 213 |
+
ATOM 203 HG CYS A 12 -4.138 7.842 -0.167 1.00 0.00 H
|
| 214 |
+
ATOM 204 N ASN A 13 -5.039 5.856 4.194 1.00 0.00 N
|
| 215 |
+
ATOM 205 CA ASN A 13 -6.128 6.226 5.091 1.00 0.00 C
|
| 216 |
+
ATOM 206 C ASN A 13 -7.040 5.038 5.385 1.00 0.00 C
|
| 217 |
+
ATOM 207 O ASN A 13 -8.265 5.171 5.366 1.00 0.00 O
|
| 218 |
+
ATOM 208 CB ASN A 13 -6.937 7.385 4.505 1.00 0.00 C
|
| 219 |
+
ATOM 209 CG ASN A 13 -6.176 8.696 4.524 1.00 0.00 C
|
| 220 |
+
ATOM 210 OD1 ASN A 13 -5.147 8.821 5.193 1.00 0.00 O
|
| 221 |
+
ATOM 211 ND2 ASN A 13 -6.677 9.682 3.789 1.00 0.00 N
|
| 222 |
+
ATOM 212 H ASN A 13 -4.094 6.123 4.431 1.00 0.00 H
|
| 223 |
+
ATOM 213 HA ASN A 13 -5.700 6.546 6.042 1.00 0.00 H
|
| 224 |
+
ATOM 214 1HB ASN A 13 -7.212 7.153 3.475 1.00 0.00 H
|
| 225 |
+
ATOM 215 2HB ASN A 13 -7.861 7.507 5.071 1.00 0.00 H
|
| 226 |
+
ATOM 216 1HD2 ASN A 13 -6.217 10.570 3.763 1.00 0.00 H
|
| 227 |
+
ATOM 217 2HD2 ASN A 13 -7.514 9.537 3.262 1.00 0.00 H
|
| 228 |
+
ATOM 218 N GLY A 14 -6.489 3.852 5.521 1.00 0.00 N
|
| 229 |
+
ATOM 219 CA GLY A 14 -7.189 2.665 5.984 1.00 0.00 C
|
| 230 |
+
ATOM 220 C GLY A 14 -7.815 1.863 4.858 1.00 0.00 C
|
| 231 |
+
ATOM 221 O GLY A 14 -8.637 0.977 5.102 1.00 0.00 O
|
| 232 |
+
ATOM 222 H GLY A 14 -5.510 3.784 5.281 1.00 0.00 H
|
| 233 |
+
ATOM 223 1HA GLY A 14 -6.496 2.022 6.527 1.00 0.00 H
|
| 234 |
+
ATOM 224 2HA GLY A 14 -7.973 2.954 6.683 1.00 0.00 H
|
| 235 |
+
ATOM 225 N ARG A 15 -7.606 2.344 3.637 1.00 0.00 N
|
| 236 |
+
ATOM 226 CA ARG A 15 -8.161 1.658 2.475 1.00 0.00 C
|
| 237 |
+
ATOM 227 C ARG A 15 -7.057 1.221 1.518 1.00 0.00 C
|
| 238 |
+
ATOM 228 O ARG A 15 -6.022 1.878 1.407 1.00 0.00 O
|
| 239 |
+
ATOM 229 CB ARG A 15 -9.161 2.558 1.746 1.00 0.00 C
|
| 240 |
+
ATOM 230 CG ARG A 15 -10.411 2.869 2.553 1.00 0.00 C
|
| 241 |
+
ATOM 231 CD ARG A 15 -11.403 3.706 1.757 1.00 0.00 C
|
| 242 |
+
ATOM 232 NE ARG A 15 -12.632 3.944 2.508 1.00 0.00 N
|
| 243 |
+
ATOM 233 CZ ARG A 15 -13.675 4.635 2.055 1.00 0.00 C
|
| 244 |
+
ATOM 234 NH1 ARG A 15 -13.657 5.171 0.840 1.00 0.00 N
|
| 245 |
+
ATOM 235 NH2 ARG A 15 -14.744 4.790 2.822 1.00 0.00 N
|
| 246 |
+
ATOM 236 H ARG A 15 -7.064 3.185 3.499 1.00 0.00 H
|
| 247 |
+
ATOM 237 HA ARG A 15 -8.683 0.764 2.818 1.00 0.00 H
|
| 248 |
+
ATOM 238 1HB ARG A 15 -8.681 3.501 1.488 1.00 0.00 H
|
| 249 |
+
ATOM 239 2HB ARG A 15 -9.468 2.081 0.815 1.00 0.00 H
|
| 250 |
+
ATOM 240 1HG ARG A 15 -10.901 1.938 2.839 1.00 0.00 H
|
| 251 |
+
ATOM 241 2HG ARG A 15 -10.136 3.425 3.450 1.00 0.00 H
|
| 252 |
+
ATOM 242 1HD ARG A 15 -10.955 4.670 1.517 1.00 0.00 H
|
| 253 |
+
ATOM 243 2HD ARG A 15 -11.660 3.186 0.835 1.00 0.00 H
|
| 254 |
+
ATOM 244 HE ARG A 15 -12.696 3.556 3.440 1.00 0.00 H
|
| 255 |
+
ATOM 245 1HH1 ARG A 15 -12.846 5.056 0.249 1.00 0.00 H
|
| 256 |
+
ATOM 246 2HH1 ARG A 15 -14.454 5.693 0.507 1.00 0.00 H
|
| 257 |
+
ATOM 247 1HH2 ARG A 15 -14.765 4.384 3.748 1.00 0.00 H
|
| 258 |
+
ATOM 248 2HH2 ARG A 15 -15.537 5.313 2.482 1.00 0.00 H
|
| 259 |
+
TER
|
| 260 |
+
##Begin comments##
|
| 261 |
+
BINARY SILENTFILE
|
| 262 |
+
##End comments##
|
| 263 |
+
|
| 264 |
+
score 73.414
|
| 265 |
+
silent_score 73.414
|
| 266 |
+
time 0
|
| 267 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_100_13_0001.pdb
ADDED
|
@@ -0,0 +1,237 @@
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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 GLU A 15 1.25
|
| 11 |
+
ATOM 1 N GLU A 1 -0.913 -4.634 -6.583 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLU A 1 0.290 -5.337 -7.018 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLU A 1 1.277 -5.506 -5.867 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLU A 1 1.994 -6.504 -5.793 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB GLU A 1 0.957 -4.595 -8.179 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG GLU A 1 2.209 -5.280 -8.707 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD GLU A 1 1.918 -6.573 -9.451 1.00 0.00 C
|
| 18 |
+
ATOM 8 OE1 GLU A 1 2.859 -7.365 -9.683 1.00 0.00 O
|
| 19 |
+
ATOM 9 OE2 GLU A 1 0.739 -6.796 -9.806 1.00 0.00 O
|
| 20 |
+
ATOM 10 H GLU A 1 -1.062 -3.681 -6.883 1.00 0.00 H
|
| 21 |
+
ATOM 11 HA GLU A 1 0.005 -6.332 -7.360 1.00 0.00 H
|
| 22 |
+
ATOM 12 1HB GLU A 1 0.250 -4.497 -9.003 1.00 0.00 H
|
| 23 |
+
ATOM 13 2HB GLU A 1 1.229 -3.589 -7.860 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HG GLU A 1 2.726 -4.599 -9.382 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HG GLU A 1 2.874 -5.493 -7.871 1.00 0.00 H
|
| 26 |
+
ATOM 16 N VAL A 2 1.402 -4.748 -5.042 1.00 0.00 N
|
| 27 |
+
ATOM 17 CA VAL A 2 2.342 -4.722 -3.925 1.00 0.00 C
|
| 28 |
+
ATOM 18 C VAL A 2 1.703 -5.367 -2.697 1.00 0.00 C
|
| 29 |
+
ATOM 19 O VAL A 2 2.398 -5.946 -1.860 1.00 0.00 O
|
| 30 |
+
ATOM 20 CB VAL A 2 2.794 -3.282 -3.597 1.00 0.00 C
|
| 31 |
+
ATOM 21 CG1 VAL A 2 3.723 -3.271 -2.385 1.00 0.00 C
|
| 32 |
+
ATOM 22 CG2 VAL A 2 3.481 -2.650 -4.807 1.00 0.00 C
|
| 33 |
+
ATOM 23 H VAL A 2 0.736 -3.995 -5.142 1.00 0.00 H
|
| 34 |
+
ATOM 24 HA VAL A 2 3.225 -5.300 -4.202 1.00 0.00 H
|
| 35 |
+
ATOM 25 HB VAL A 2 1.920 -2.689 -3.330 1.00 0.00 H
|
| 36 |
+
ATOM 26 1HG1 VAL A 2 4.030 -2.247 -2.171 1.00 0.00 H
|
| 37 |
+
ATOM 27 2HG1 VAL A 2 3.199 -3.681 -1.521 1.00 0.00 H
|
| 38 |
+
ATOM 28 3HG1 VAL A 2 4.604 -3.876 -2.597 1.00 0.00 H
|
| 39 |
+
ATOM 29 1HG2 VAL A 2 3.793 -1.636 -4.560 1.00 0.00 H
|
| 40 |
+
ATOM 30 2HG2 VAL A 2 4.355 -3.242 -5.080 1.00 0.00 H
|
| 41 |
+
ATOM 31 3HG2 VAL A 2 2.786 -2.621 -5.646 1.00 0.00 H
|
| 42 |
+
ATOM 32 N ALA A 3 0.461 -5.548 -2.657 1.00 0.00 N
|
| 43 |
+
ATOM 33 CA ALA A 3 -0.301 -6.055 -1.519 1.00 0.00 C
|
| 44 |
+
ATOM 34 C ALA A 3 0.098 -7.491 -1.188 1.00 0.00 C
|
| 45 |
+
ATOM 35 O ALA A 3 0.235 -7.849 -0.015 1.00 0.00 O
|
| 46 |
+
ATOM 36 CB ALA A 3 -1.799 -5.974 -1.802 1.00 0.00 C
|
| 47 |
+
ATOM 37 H ALA A 3 -0.027 -5.310 -3.509 1.00 0.00 H
|
| 48 |
+
ATOM 38 HA ALA A 3 -0.072 -5.433 -0.654 1.00 0.00 H
|
| 49 |
+
ATOM 39 1HB ALA A 3 -2.353 -6.356 -0.944 1.00 0.00 H
|
| 50 |
+
ATOM 40 2HB ALA A 3 -2.080 -4.936 -1.982 1.00 0.00 H
|
| 51 |
+
ATOM 41 3HB ALA A 3 -2.036 -6.571 -2.681 1.00 0.00 H
|
| 52 |
+
ATOM 42 N ARG A 4 0.344 -8.183 -2.224 1.00 0.00 N
|
| 53 |
+
ATOM 43 CA ARG A 4 0.685 -9.581 -1.980 1.00 0.00 C
|
| 54 |
+
ATOM 44 C ARG A 4 2.036 -9.702 -1.283 1.00 0.00 C
|
| 55 |
+
ATOM 45 O ARG A 4 2.237 -10.593 -0.456 1.00 0.00 O
|
| 56 |
+
ATOM 46 CB ARG A 4 0.700 -10.369 -3.292 1.00 0.00 C
|
| 57 |
+
ATOM 47 CG ARG A 4 1.672 -9.824 -4.326 1.00 0.00 C
|
| 58 |
+
ATOM 48 CD ARG A 4 1.565 -10.570 -5.649 1.00 0.00 C
|
| 59 |
+
ATOM 49 NE ARG A 4 2.538 -10.084 -6.622 1.00 0.00 N
|
| 60 |
+
ATOM 50 CZ ARG A 4 2.655 -10.536 -7.868 1.00 0.00 C
|
| 61 |
+
ATOM 51 NH1 ARG A 4 1.859 -11.499 -8.317 1.00 0.00 N
|
| 62 |
+
ATOM 52 NH2 ARG A 4 3.576 -10.022 -8.670 1.00 0.00 N
|
| 63 |
+
ATOM 53 H ARG A 4 0.320 -7.841 -3.174 1.00 0.00 H
|
| 64 |
+
ATOM 54 HA ARG A 4 -0.072 -10.012 -1.324 1.00 0.00 H
|
| 65 |
+
ATOM 55 1HB ARG A 4 0.965 -11.406 -3.090 1.00 0.00 H
|
| 66 |
+
ATOM 56 2HB ARG A 4 -0.298 -10.366 -3.730 1.00 0.00 H
|
| 67 |
+
ATOM 57 1HG ARG A 4 1.457 -8.771 -4.508 1.00 0.00 H
|
| 68 |
+
ATOM 58 2HG ARG A 4 2.693 -9.927 -3.956 1.00 0.00 H
|
| 69 |
+
ATOM 59 1HD ARG A 4 1.746 -11.632 -5.484 1.00 0.00 H
|
| 70 |
+
ATOM 60 2HD ARG A 4 0.567 -10.433 -6.064 1.00 0.00 H
|
| 71 |
+
ATOM 61 HE ARG A 4 3.170 -9.350 -6.329 1.00 0.00 H
|
| 72 |
+
ATOM 62 1HH1 ARG A 4 1.155 -11.896 -7.711 1.00 0.00 H
|
| 73 |
+
ATOM 63 2HH1 ARG A 4 1.957 -11.834 -9.264 1.00 0.00 H
|
| 74 |
+
ATOM 64 1HH2 ARG A 4 4.186 -9.289 -8.335 1.00 0.00 H
|
| 75 |
+
ATOM 65 2HH2 ARG A 4 3.668 -10.362 -9.616 1.00 0.00 H
|
| 76 |
+
ATOM 66 N LEU A 5 2.864 -8.910 -1.552 1.00 0.00 N
|
| 77 |
+
ATOM 67 CA LEU A 5 4.198 -8.924 -0.961 1.00 0.00 C
|
| 78 |
+
ATOM 68 C LEU A 5 4.154 -8.462 0.492 1.00 0.00 C
|
| 79 |
+
ATOM 69 O LEU A 5 4.879 -8.991 1.338 1.00 0.00 O
|
| 80 |
+
ATOM 70 CB LEU A 5 5.150 -8.033 -1.764 1.00 0.00 C
|
| 81 |
+
ATOM 71 CG LEU A 5 5.791 -8.666 -3.000 1.00 0.00 C
|
| 82 |
+
ATOM 72 CD1 LEU A 5 5.596 -7.767 -4.216 1.00 0.00 C
|
| 83 |
+
ATOM 73 CD2 LEU A 5 7.272 -8.931 -2.757 1.00 0.00 C
|
| 84 |
+
ATOM 74 H LEU A 5 2.631 -8.192 -2.223 1.00 0.00 H
|
| 85 |
+
ATOM 75 HA LEU A 5 4.575 -9.946 -0.984 1.00 0.00 H
|
| 86 |
+
ATOM 76 1HB LEU A 5 4.604 -7.152 -2.096 1.00 0.00 H
|
| 87 |
+
ATOM 77 2HB LEU A 5 5.958 -7.708 -1.109 1.00 0.00 H
|
| 88 |
+
ATOM 78 HG LEU A 5 5.295 -9.611 -3.224 1.00 0.00 H
|
| 89 |
+
ATOM 79 1HD1 LEU A 5 6.057 -8.230 -5.089 1.00 0.00 H
|
| 90 |
+
ATOM 80 2HD1 LEU A 5 4.530 -7.630 -4.400 1.00 0.00 H
|
| 91 |
+
ATOM 81 3HD1 LEU A 5 6.061 -6.799 -4.031 1.00 0.00 H
|
| 92 |
+
ATOM 82 1HD2 LEU A 5 7.712 -9.382 -3.647 1.00 0.00 H
|
| 93 |
+
ATOM 83 2HD2 LEU A 5 7.779 -7.991 -2.539 1.00 0.00 H
|
| 94 |
+
ATOM 84 3HD2 LEU A 5 7.386 -9.610 -1.912 1.00 0.00 H
|
| 95 |
+
ATOM 85 N LEU A 6 3.270 -7.631 0.744 1.00 0.00 N
|
| 96 |
+
ATOM 86 CA LEU A 6 3.310 -7.004 2.060 1.00 0.00 C
|
| 97 |
+
ATOM 87 C LEU A 6 2.277 -7.629 2.992 1.00 0.00 C
|
| 98 |
+
ATOM 88 O LEU A 6 2.189 -7.261 4.165 1.00 0.00 O
|
| 99 |
+
ATOM 89 CB LEU A 6 3.063 -5.497 1.944 1.00 0.00 C
|
| 100 |
+
ATOM 90 CG LEU A 6 4.126 -4.692 1.195 1.00 0.00 C
|
| 101 |
+
ATOM 91 CD1 LEU A 6 3.690 -3.237 1.059 1.00 0.00 C
|
| 102 |
+
ATOM 92 CD2 LEU A 6 5.471 -4.789 1.907 1.00 0.00 C
|
| 103 |
+
ATOM 93 H LEU A 6 2.539 -7.372 0.097 1.00 0.00 H
|
| 104 |
+
ATOM 94 HA LEU A 6 4.299 -7.163 2.489 1.00 0.00 H
|
| 105 |
+
ATOM 95 1HB LEU A 6 2.115 -5.339 1.433 1.00 0.00 H
|
| 106 |
+
ATOM 96 2HB LEU A 6 2.985 -5.079 2.948 1.00 0.00 H
|
| 107 |
+
ATOM 97 HG LEU A 6 4.233 -5.083 0.183 1.00 0.00 H
|
| 108 |
+
ATOM 98 1HD1 LEU A 6 4.456 -2.676 0.524 1.00 0.00 H
|
| 109 |
+
ATOM 99 2HD1 LEU A 6 2.752 -3.188 0.505 1.00 0.00 H
|
| 110 |
+
ATOM 100 3HD1 LEU A 6 3.550 -2.805 2.049 1.00 0.00 H
|
| 111 |
+
ATOM 101 1HD2 LEU A 6 6.215 -4.211 1.359 1.00 0.00 H
|
| 112 |
+
ATOM 102 2HD2 LEU A 6 5.377 -4.394 2.919 1.00 0.00 H
|
| 113 |
+
ATOM 103 3HD2 LEU A 6 5.784 -5.832 1.953 1.00 0.00 H
|
| 114 |
+
ATOM 104 N ALA A 7 1.494 -8.549 2.483 1.00 0.00 N
|
| 115 |
+
ATOM 105 CA ALA A 7 0.450 -9.225 3.249 1.00 0.00 C
|
| 116 |
+
ATOM 106 C ALA A 7 1.012 -9.815 4.540 1.00 0.00 C
|
| 117 |
+
ATOM 107 O ALA A 7 0.429 -9.645 5.613 1.00 0.00 O
|
| 118 |
+
ATOM 108 CB ALA A 7 -0.203 -10.319 2.409 1.00 0.00 C
|
| 119 |
+
ATOM 109 H ALA A 7 1.629 -8.794 1.512 1.00 0.00 H
|
| 120 |
+
ATOM 110 HA ALA A 7 -0.306 -8.487 3.516 1.00 0.00 H
|
| 121 |
+
ATOM 111 1HB ALA A 7 -0.979 -10.813 2.994 1.00 0.00 H
|
| 122 |
+
ATOM 112 2HB ALA A 7 -0.648 -9.877 1.517 1.00 0.00 H
|
| 123 |
+
ATOM 113 3HB ALA A 7 0.549 -11.049 2.115 1.00 0.00 H
|
| 124 |
+
ATOM 114 N PRO A 8 2.171 -10.214 4.423 1.00 0.00 N
|
| 125 |
+
ATOM 115 CA PRO A 8 2.706 -10.828 5.641 1.00 0.00 C
|
| 126 |
+
ATOM 116 C PRO A 8 3.061 -9.800 6.713 1.00 0.00 C
|
| 127 |
+
ATOM 117 O PRO A 8 3.131 -10.137 7.898 1.00 0.00 O
|
| 128 |
+
ATOM 118 CB PRO A 8 3.959 -11.557 5.148 1.00 0.00 C
|
| 129 |
+
ATOM 119 CG PRO A 8 3.723 -11.775 3.688 1.00 0.00 C
|
| 130 |
+
ATOM 120 CD PRO A 8 2.899 -10.635 3.162 1.00 0.00 C
|
| 131 |
+
ATOM 121 HA PRO A 8 1.970 -11.541 6.040 1.00 0.00 H
|
| 132 |
+
ATOM 122 1HB PRO A 8 4.852 -10.945 5.344 1.00 0.00 H
|
| 133 |
+
ATOM 123 2HB PRO A 8 4.087 -12.500 5.700 1.00 0.00 H
|
| 134 |
+
ATOM 124 1HG PRO A 8 4.682 -11.837 3.153 1.00 0.00 H
|
| 135 |
+
ATOM 125 2HG PRO A 8 3.206 -12.732 3.526 1.00 0.00 H
|
| 136 |
+
ATOM 126 1HD PRO A 8 3.564 -9.851 2.771 1.00 0.00 H
|
| 137 |
+
ATOM 127 2HD PRO A 8 2.226 -11.002 2.373 1.00 0.00 H
|
| 138 |
+
ATOM 128 N PHE A 9 2.966 -8.709 6.393 1.00 0.00 N
|
| 139 |
+
ATOM 129 CA PHE A 9 3.405 -7.696 7.346 1.00 0.00 C
|
| 140 |
+
ATOM 130 C PHE A 9 2.230 -6.839 7.804 1.00 0.00 C
|
| 141 |
+
ATOM 131 O PHE A 9 2.390 -5.961 8.654 1.00 0.00 O
|
| 142 |
+
ATOM 132 CB PHE A 9 4.491 -6.810 6.728 1.00 0.00 C
|
| 143 |
+
ATOM 133 CG PHE A 9 5.710 -7.569 6.277 1.00 0.00 C
|
| 144 |
+
ATOM 134 CD1 PHE A 9 6.720 -7.888 7.177 1.00 0.00 C
|
| 145 |
+
ATOM 135 CD2 PHE A 9 5.845 -7.964 4.953 1.00 0.00 C
|
| 146 |
+
ATOM 136 CE1 PHE A 9 7.849 -8.590 6.762 1.00 0.00 C
|
| 147 |
+
ATOM 137 CE2 PHE A 9 6.971 -8.667 4.531 1.00 0.00 C
|
| 148 |
+
ATOM 138 CZ PHE A 9 7.972 -8.978 5.437 1.00 0.00 C
|
| 149 |
+
ATOM 139 H PHE A 9 2.599 -8.417 5.498 1.00 0.00 H
|
| 150 |
+
ATOM 140 HA PHE A 9 3.822 -8.200 8.219 1.00 0.00 H
|
| 151 |
+
ATOM 141 1HB PHE A 9 4.083 -6.281 5.868 1.00 0.00 H
|
| 152 |
+
ATOM 142 2HB PHE A 9 4.806 -6.061 7.454 1.00 0.00 H
|
| 153 |
+
ATOM 143 HD1 PHE A 9 6.621 -7.583 8.219 1.00 0.00 H
|
| 154 |
+
ATOM 144 HD2 PHE A 9 5.057 -7.719 4.240 1.00 0.00 H
|
| 155 |
+
ATOM 145 HE1 PHE A 9 8.633 -8.833 7.479 1.00 0.00 H
|
| 156 |
+
ATOM 146 HE2 PHE A 9 7.066 -8.972 3.489 1.00 0.00 H
|
| 157 |
+
ATOM 147 HZ PHE A 9 8.854 -9.525 5.108 1.00 0.00 H
|
| 158 |
+
ATOM 148 N GLY A 10 1.122 -7.078 7.178 1.00 0.00 N
|
| 159 |
+
ATOM 149 CA GLY A 10 -0.099 -6.396 7.577 1.00 0.00 C
|
| 160 |
+
ATOM 150 C GLY A 10 -0.118 -4.930 7.189 1.00 0.00 C
|
| 161 |
+
ATOM 151 O GLY A 10 -0.741 -4.110 7.867 1.00 0.00 O
|
| 162 |
+
ATOM 152 H GLY A 10 1.091 -7.735 6.411 1.00 0.00 H
|
| 163 |
+
ATOM 153 1HA GLY A 10 -0.957 -6.889 7.120 1.00 0.00 H
|
| 164 |
+
ATOM 154 2HA GLY A 10 -0.222 -6.473 8.657 1.00 0.00 H
|
| 165 |
+
ATOM 155 N MET A 11 0.443 -4.694 6.070 1.00 0.00 N
|
| 166 |
+
ATOM 156 CA MET A 11 0.473 -3.307 5.616 1.00 0.00 C
|
| 167 |
+
ATOM 157 C MET A 11 -0.434 -3.111 4.405 1.00 0.00 C
|
| 168 |
+
ATOM 158 O MET A 11 -0.631 -4.036 3.616 1.00 0.00 O
|
| 169 |
+
ATOM 159 CB MET A 11 1.902 -2.884 5.272 1.00 0.00 C
|
| 170 |
+
ATOM 160 CG MET A 11 2.822 -2.794 6.479 1.00 0.00 C
|
| 171 |
+
ATOM 161 SD MET A 11 4.490 -2.165 6.046 1.00 0.00 S
|
| 172 |
+
ATOM 162 CE MET A 11 5.186 -1.934 7.706 1.00 0.00 C
|
| 173 |
+
ATOM 163 H MET A 11 0.861 -5.410 5.493 1.00 0.00 H
|
| 174 |
+
ATOM 164 HA MET A 11 0.107 -2.671 6.422 1.00 0.00 H
|
| 175 |
+
ATOM 165 1HB MET A 11 2.332 -3.595 4.569 1.00 0.00 H
|
| 176 |
+
ATOM 166 2HB MET A 11 1.885 -1.909 4.783 1.00 0.00 H
|
| 177 |
+
ATOM 167 1HG MET A 11 2.383 -2.129 7.222 1.00 0.00 H
|
| 178 |
+
ATOM 168 2HG MET A 11 2.931 -3.781 6.928 1.00 0.00 H
|
| 179 |
+
ATOM 169 1HE MET A 11 6.204 -1.553 7.624 1.00 0.00 H
|
| 180 |
+
ATOM 170 2HE MET A 11 4.575 -1.221 8.261 1.00 0.00 H
|
| 181 |
+
ATOM 171 3HE MET A 11 5.197 -2.889 8.232 1.00 0.00 H
|
| 182 |
+
ATOM 172 N GLU A 12 -0.784 -1.744 4.274 1.00 0.00 N
|
| 183 |
+
ATOM 173 CA GLU A 12 -1.688 -1.395 3.183 1.00 0.00 C
|
| 184 |
+
ATOM 174 C GLU A 12 -0.922 -0.831 1.990 1.00 0.00 C
|
| 185 |
+
ATOM 175 O GLU A 12 0.000 -0.030 2.160 1.00 0.00 O
|
| 186 |
+
ATOM 176 CB GLU A 12 -2.739 -0.388 3.656 1.00 0.00 C
|
| 187 |
+
ATOM 177 CG GLU A 12 -3.777 -0.980 4.599 1.00 0.00 C
|
| 188 |
+
ATOM 178 CD GLU A 12 -4.853 0.014 5.007 1.00 0.00 C
|
| 189 |
+
ATOM 179 OE1 GLU A 12 -5.794 -0.375 5.736 1.00 0.00 O
|
| 190 |
+
ATOM 180 OE2 GLU A 12 -4.755 1.191 4.594 1.00 0.00 O
|
| 191 |
+
ATOM 181 H GLU A 12 -0.446 -1.015 4.885 1.00 0.00 H
|
| 192 |
+
ATOM 182 HA GLU A 12 -2.198 -2.301 2.853 1.00 0.00 H
|
| 193 |
+
ATOM 183 1HB GLU A 12 -2.246 0.439 4.168 1.00 0.00 H
|
| 194 |
+
ATOM 184 2HB GLU A 12 -3.261 0.026 2.793 1.00 0.00 H
|
| 195 |
+
ATOM 185 1HG GLU A 12 -4.254 -1.829 4.111 1.00 0.00 H
|
| 196 |
+
ATOM 186 2HG GLU A 12 -3.274 -1.346 5.493 1.00 0.00 H
|
| 197 |
+
ATOM 187 N ALA A 13 -1.363 -1.230 0.731 1.00 0.00 N
|
| 198 |
+
ATOM 188 CA ALA A 13 -0.696 -0.769 -0.484 1.00 0.00 C
|
| 199 |
+
ATOM 189 C ALA A 13 -1.575 -0.994 -1.711 1.00 0.00 C
|
| 200 |
+
ATOM 190 O ALA A 13 -2.713 -1.455 -1.592 1.00 0.00 O
|
| 201 |
+
ATOM 191 CB ALA A 13 0.644 -1.478 -0.657 1.00 0.00 C
|
| 202 |
+
ATOM 192 H ALA A 13 -2.157 -1.849 0.652 1.00 0.00 H
|
| 203 |
+
ATOM 193 HA ALA A 13 -0.518 0.302 -0.387 1.00 0.00 H
|
| 204 |
+
ATOM 194 1HB ALA A 13 1.128 -1.123 -1.567 1.00 0.00 H
|
| 205 |
+
ATOM 195 2HB ALA A 13 1.282 -1.264 0.201 1.00 0.00 H
|
| 206 |
+
ATOM 196 3HB ALA A 13 0.480 -2.552 -0.728 1.00 0.00 H
|
| 207 |
+
ATOM 197 N SER A 14 -0.945 -0.607 -2.764 1.00 0.00 N
|
| 208 |
+
ATOM 198 CA SER A 14 -1.565 -0.906 -4.051 1.00 0.00 C
|
| 209 |
+
ATOM 199 C SER A 14 -1.813 -2.403 -4.210 1.00 0.00 C
|
| 210 |
+
ATOM 200 O SER A 14 -1.270 -3.211 -3.455 1.00 0.00 O
|
| 211 |
+
ATOM 201 CB SER A 14 -0.690 -0.402 -5.199 1.00 0.00 C
|
| 212 |
+
ATOM 202 OG SER A 14 0.461 -1.215 -5.348 1.00 0.00 O
|
| 213 |
+
ATOM 203 H SER A 14 -0.062 -0.117 -2.745 1.00 0.00 H
|
| 214 |
+
ATOM 204 HA SER A 14 -2.528 -0.396 -4.098 1.00 0.00 H
|
| 215 |
+
ATOM 205 1HB SER A 14 -1.266 -0.406 -6.124 1.00 0.00 H
|
| 216 |
+
ATOM 206 2HB SER A 14 -0.391 0.627 -5.004 1.00 0.00 H
|
| 217 |
+
ATOM 207 HG SER A 14 0.395 -1.893 -4.671 1.00 0.00 H
|
| 218 |
+
ATOM 208 N GLU A 15 -2.549 -2.852 -5.311 1.00 0.00 N
|
| 219 |
+
ATOM 209 CA GLU A 15 -2.976 -4.235 -5.508 1.00 0.00 C
|
| 220 |
+
ATOM 210 C GLU A 15 -1.791 -5.134 -5.851 1.00 0.00 C
|
| 221 |
+
ATOM 211 O GLU A 15 -1.727 -6.285 -5.418 1.00 0.00 O
|
| 222 |
+
ATOM 212 CB GLU A 15 -4.036 -4.319 -6.609 1.00 0.00 C
|
| 223 |
+
ATOM 213 CG GLU A 15 -5.449 -4.031 -6.125 1.00 0.00 C
|
| 224 |
+
ATOM 214 CD GLU A 15 -6.500 -4.190 -7.212 1.00 0.00 C
|
| 225 |
+
ATOM 215 OE1 GLU A 15 -7.694 -3.920 -6.947 1.00 0.00 O
|
| 226 |
+
ATOM 216 OE2 GLU A 15 -6.127 -4.588 -8.338 1.00 0.00 O
|
| 227 |
+
ATOM 217 H GLU A 15 -2.791 -2.159 -6.004 1.00 0.00 H
|
| 228 |
+
ATOM 218 HA GLU A 15 -3.412 -4.598 -4.577 1.00 0.00 H
|
| 229 |
+
ATOM 219 1HB GLU A 15 -3.796 -3.608 -7.400 1.00 0.00 H
|
| 230 |
+
ATOM 220 2HB GLU A 15 -4.024 -5.316 -7.050 1.00 0.00 H
|
| 231 |
+
ATOM 221 1HG GLU A 15 -5.688 -4.711 -5.308 1.00 0.00 H
|
| 232 |
+
ATOM 222 2HG GLU A 15 -5.489 -3.014 -5.738 1.00 0.00 H
|
| 233 |
+
TER
|
| 234 |
+
score 27.202
|
| 235 |
+
silent_score 27.202
|
| 236 |
+
time 0
|
| 237 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_100_156_0001.pdb
ADDED
|
@@ -0,0 +1,241 @@
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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 LEU A 1 C ALA A 15 1.34
|
| 11 |
+
ATOM 1 N LEU A 1 -3.061 -3.156 -6.718 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA LEU A 1 -4.172 -2.276 -6.371 1.00 0.00 C
|
| 13 |
+
ATOM 3 C LEU A 1 -3.905 -0.851 -6.845 1.00 0.00 C
|
| 14 |
+
ATOM 4 O LEU A 1 -2.759 -0.402 -6.879 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB LEU A 1 -4.413 -2.287 -4.859 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG LEU A 1 -4.769 -3.639 -4.239 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD1 LEU A 1 -4.701 -3.559 -2.717 1.00 0.00 C
|
| 18 |
+
ATOM 8 CD2 LEU A 1 -6.154 -4.088 -4.694 1.00 0.00 C
|
| 19 |
+
ATOM 9 H LEU A 1 -2.172 -3.031 -6.256 1.00 0.00 H
|
| 20 |
+
ATOM 10 HA LEU A 1 -5.070 -2.640 -6.869 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HB LEU A 1 -3.514 -1.928 -4.361 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HB LEU A 1 -5.228 -1.600 -4.632 1.00 0.00 H
|
| 23 |
+
ATOM 13 HG LEU A 1 -4.036 -4.385 -4.548 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HD1 LEU A 1 -4.957 -4.529 -2.290 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HD1 LEU A 1 -3.691 -3.284 -2.412 1.00 0.00 H
|
| 26 |
+
ATOM 16 3HD1 LEU A 1 -5.406 -2.809 -2.360 1.00 0.00 H
|
| 27 |
+
ATOM 17 1HD2 LEU A 1 -6.390 -5.053 -4.243 1.00 0.00 H
|
| 28 |
+
ATOM 18 2HD2 LEU A 1 -6.895 -3.351 -4.384 1.00 0.00 H
|
| 29 |
+
ATOM 19 3HD2 LEU A 1 -6.168 -4.182 -5.780 1.00 0.00 H
|
| 30 |
+
ATOM 20 N SER A 2 -4.844 -0.342 -7.127 1.00 0.00 N
|
| 31 |
+
ATOM 21 CA SER A 2 -4.706 1.099 -7.308 1.00 0.00 C
|
| 32 |
+
ATOM 22 C SER A 2 -4.323 1.786 -6.001 1.00 0.00 C
|
| 33 |
+
ATOM 23 O SER A 2 -4.350 1.165 -4.936 1.00 0.00 O
|
| 34 |
+
ATOM 24 CB SER A 2 -6.006 1.699 -7.846 1.00 0.00 C
|
| 35 |
+
ATOM 25 OG SER A 2 -6.992 1.758 -6.830 1.00 0.00 O
|
| 36 |
+
ATOM 26 H SER A 2 -5.748 -0.771 -7.264 1.00 0.00 H
|
| 37 |
+
ATOM 27 HA SER A 2 -3.912 1.282 -8.033 1.00 0.00 H
|
| 38 |
+
ATOM 28 1HB SER A 2 -5.813 2.700 -8.230 1.00 0.00 H
|
| 39 |
+
ATOM 29 2HB SER A 2 -6.369 1.095 -8.676 1.00 0.00 H
|
| 40 |
+
ATOM 30 HG SER A 2 -6.581 1.396 -6.041 1.00 0.00 H
|
| 41 |
+
ATOM 31 N TYR A 3 -3.853 3.010 -6.019 1.00 0.00 N
|
| 42 |
+
ATOM 32 CA TYR A 3 -3.373 3.745 -4.854 1.00 0.00 C
|
| 43 |
+
ATOM 33 C TYR A 3 -4.457 3.843 -3.787 1.00 0.00 C
|
| 44 |
+
ATOM 34 O TYR A 3 -4.195 3.617 -2.603 1.00 0.00 O
|
| 45 |
+
ATOM 35 CB TYR A 3 -2.908 5.147 -5.256 1.00 0.00 C
|
| 46 |
+
ATOM 36 CG TYR A 3 -2.271 5.922 -4.128 1.00 0.00 C
|
| 47 |
+
ATOM 37 CD1 TYR A 3 -2.999 6.867 -3.408 1.00 0.00 C
|
| 48 |
+
ATOM 38 CD2 TYR A 3 -0.941 5.713 -3.781 1.00 0.00 C
|
| 49 |
+
ATOM 39 CE1 TYR A 3 -2.416 7.585 -2.369 1.00 0.00 C
|
| 50 |
+
ATOM 40 CE2 TYR A 3 -0.348 6.425 -2.744 1.00 0.00 C
|
| 51 |
+
ATOM 41 CZ TYR A 3 -1.092 7.357 -2.045 1.00 0.00 C
|
| 52 |
+
ATOM 42 OH TYR A 3 -0.510 8.065 -1.017 1.00 0.00 O
|
| 53 |
+
ATOM 43 H TYR A 3 -3.833 3.456 -6.925 1.00 0.00 H
|
| 54 |
+
ATOM 44 HA TYR A 3 -2.525 3.206 -4.430 1.00 0.00 H
|
| 55 |
+
ATOM 45 1HB TYR A 3 -2.185 5.072 -6.069 1.00 0.00 H
|
| 56 |
+
ATOM 46 2HB TYR A 3 -3.758 5.720 -5.626 1.00 0.00 H
|
| 57 |
+
ATOM 47 HD1 TYR A 3 -4.044 7.054 -3.656 1.00 0.00 H
|
| 58 |
+
ATOM 48 HD2 TYR A 3 -0.344 4.981 -4.326 1.00 0.00 H
|
| 59 |
+
ATOM 49 HE1 TYR A 3 -3.003 8.320 -1.818 1.00 0.00 H
|
| 60 |
+
ATOM 50 HE2 TYR A 3 0.697 6.247 -2.488 1.00 0.00 H
|
| 61 |
+
ATOM 51 HH TYR A 3 0.405 7.792 -0.920 1.00 0.00 H
|
| 62 |
+
ATOM 52 N ALA A 4 -5.562 4.143 -4.099 1.00 0.00 N
|
| 63 |
+
ATOM 53 CA ALA A 4 -6.639 4.286 -3.122 1.00 0.00 C
|
| 64 |
+
ATOM 54 C ALA A 4 -6.982 2.943 -2.485 1.00 0.00 C
|
| 65 |
+
ATOM 55 O ALA A 4 -7.202 2.861 -1.274 1.00 0.00 O
|
| 66 |
+
ATOM 56 CB ALA A 4 -7.877 4.891 -3.779 1.00 0.00 C
|
| 67 |
+
ATOM 57 H ALA A 4 -5.760 4.304 -5.076 1.00 0.00 H
|
| 68 |
+
ATOM 58 HA ALA A 4 -6.295 4.956 -2.334 1.00 0.00 H
|
| 69 |
+
ATOM 59 1HB ALA A 4 -8.670 4.991 -3.038 1.00 0.00 H
|
| 70 |
+
ATOM 60 2HB ALA A 4 -7.631 5.873 -4.182 1.00 0.00 H
|
| 71 |
+
ATOM 61 3HB ALA A 4 -8.214 4.242 -4.586 1.00 0.00 H
|
| 72 |
+
ATOM 62 N GLU A 5 -7.020 1.979 -3.270 1.00 0.00 N
|
| 73 |
+
ATOM 63 CA GLU A 5 -7.315 0.629 -2.799 1.00 0.00 C
|
| 74 |
+
ATOM 64 C GLU A 5 -6.215 0.114 -1.876 1.00 0.00 C
|
| 75 |
+
ATOM 65 O GLU A 5 -6.494 -0.572 -0.891 1.00 0.00 O
|
| 76 |
+
ATOM 66 CB GLU A 5 -7.500 -0.325 -3.981 1.00 0.00 C
|
| 77 |
+
ATOM 67 CG GLU A 5 -8.709 -0.004 -4.848 1.00 0.00 C
|
| 78 |
+
ATOM 68 CD GLU A 5 -8.791 -0.857 -6.103 1.00 0.00 C
|
| 79 |
+
ATOM 69 OE1 GLU A 5 -9.651 -1.765 -6.165 1.00 0.00 O
|
| 80 |
+
ATOM 70 OE2 GLU A 5 -7.988 -0.616 -7.032 1.00 0.00 O
|
| 81 |
+
ATOM 71 H GLU A 5 -6.844 2.130 -4.253 1.00 0.00 H
|
| 82 |
+
ATOM 72 HA GLU A 5 -8.243 0.657 -2.227 1.00 0.00 H
|
| 83 |
+
ATOM 73 1HB GLU A 5 -6.612 -0.298 -4.613 1.00 0.00 H
|
| 84 |
+
ATOM 74 2HB GLU A 5 -7.608 -1.345 -3.612 1.00 0.00 H
|
| 85 |
+
ATOM 75 1HG GLU A 5 -9.615 -0.158 -4.262 1.00 0.00 H
|
| 86 |
+
ATOM 76 2HG GLU A 5 -8.669 1.046 -5.134 1.00 0.00 H
|
| 87 |
+
ATOM 77 N TRP A 6 -4.983 0.472 -2.004 1.00 0.00 N
|
| 88 |
+
ATOM 78 CA TRP A 6 -3.835 0.109 -1.180 1.00 0.00 C
|
| 89 |
+
ATOM 79 C TRP A 6 -3.920 0.767 0.193 1.00 0.00 C
|
| 90 |
+
ATOM 80 O TRP A 6 -3.728 0.108 1.218 1.00 0.00 O
|
| 91 |
+
ATOM 81 CB TRP A 6 -2.528 0.509 -1.871 1.00 0.00 C
|
| 92 |
+
ATOM 82 CG TRP A 6 -1.294 0.109 -1.120 1.00 0.00 C
|
| 93 |
+
ATOM 83 CD1 TRP A 6 -0.706 -1.125 -1.098 1.00 0.00 C
|
| 94 |
+
ATOM 84 CD2 TRP A 6 -0.499 0.947 -0.276 1.00 0.00 C
|
| 95 |
+
ATOM 85 NE1 TRP A 6 0.408 -1.104 -0.291 1.00 0.00 N
|
| 96 |
+
ATOM 86 CE2 TRP A 6 0.557 0.155 0.225 1.00 0.00 C
|
| 97 |
+
ATOM 87 CE3 TRP A 6 -0.577 2.294 0.105 1.00 0.00 C
|
| 98 |
+
ATOM 88 CZ2 TRP A 6 1.530 0.665 1.088 1.00 0.00 C
|
| 99 |
+
ATOM 89 CZ3 TRP A 6 0.392 2.800 0.964 1.00 0.00 C
|
| 100 |
+
ATOM 90 CH2 TRP A 6 1.430 1.985 1.445 1.00 0.00 C
|
| 101 |
+
ATOM 91 H TRP A 6 -4.847 1.085 -2.795 1.00 0.00 H
|
| 102 |
+
ATOM 92 HA TRP A 6 -3.838 -0.972 -1.040 1.00 0.00 H
|
| 103 |
+
ATOM 93 1HB TRP A 6 -2.485 0.053 -2.860 1.00 0.00 H
|
| 104 |
+
ATOM 94 2HB TRP A 6 -2.505 1.590 -2.008 1.00 0.00 H
|
| 105 |
+
ATOM 95 HD1 TRP A 6 -1.067 -1.997 -1.640 1.00 0.00 H
|
| 106 |
+
ATOM 96 HE1 TRP A 6 1.017 -1.889 -0.108 1.00 0.00 H
|
| 107 |
+
ATOM 97 HE3 TRP A 6 -1.379 2.931 -0.266 1.00 0.00 H
|
| 108 |
+
ATOM 98 HZ2 TRP A 6 2.345 0.050 1.470 1.00 0.00 H
|
| 109 |
+
ATOM 99 HZ3 TRP A 6 0.326 3.848 1.256 1.00 0.00 H
|
| 110 |
+
ATOM 100 HH2 TRP A 6 2.172 2.415 2.119 1.00 0.00 H
|
| 111 |
+
ATOM 101 N GLN A 7 -4.111 1.897 0.253 1.00 0.00 N
|
| 112 |
+
ATOM 102 CA GLN A 7 -4.221 2.655 1.494 1.00 0.00 C
|
| 113 |
+
ATOM 103 C GLN A 7 -5.348 2.116 2.370 1.00 0.00 C
|
| 114 |
+
ATOM 104 O GLN A 7 -5.228 2.086 3.597 1.00 0.00 O
|
| 115 |
+
ATOM 105 CB GLN A 7 -4.449 4.139 1.199 1.00 0.00 C
|
| 116 |
+
ATOM 106 CG GLN A 7 -3.267 4.820 0.524 1.00 0.00 C
|
| 117 |
+
ATOM 107 CD GLN A 7 -2.039 4.882 1.413 1.00 0.00 C
|
| 118 |
+
ATOM 108 OE1 GLN A 7 -1.571 3.858 1.920 1.00 0.00 O
|
| 119 |
+
ATOM 109 NE2 GLN A 7 -1.508 6.084 1.608 1.00 0.00 N
|
| 120 |
+
ATOM 110 H GLN A 7 -4.206 2.380 -0.629 1.00 0.00 H
|
| 121 |
+
ATOM 111 HA GLN A 7 -3.288 2.550 2.047 1.00 0.00 H
|
| 122 |
+
ATOM 112 1HB GLN A 7 -5.320 4.252 0.554 1.00 0.00 H
|
| 123 |
+
ATOM 113 2HB GLN A 7 -4.660 4.667 2.129 1.00 0.00 H
|
| 124 |
+
ATOM 114 1HG GLN A 7 -3.006 4.264 -0.376 1.00 0.00 H
|
| 125 |
+
ATOM 115 2HG GLN A 7 -3.549 5.840 0.264 1.00 0.00 H
|
| 126 |
+
ATOM 116 1HE2 GLN A 7 -0.697 6.185 2.186 1.00 0.00 H
|
| 127 |
+
ATOM 117 2HE2 GLN A 7 -1.918 6.888 1.178 1.00 0.00 H
|
| 128 |
+
ATOM 118 N ARG A 8 -6.284 1.377 1.974 1.00 0.00 N
|
| 129 |
+
ATOM 119 CA ARG A 8 -7.420 0.794 2.679 1.00 0.00 C
|
| 130 |
+
ATOM 120 C ARG A 8 -7.130 -0.645 3.090 1.00 0.00 C
|
| 131 |
+
ATOM 121 O ARG A 8 -7.668 -1.132 4.088 1.00 0.00 O
|
| 132 |
+
ATOM 122 CB ARG A 8 -8.678 0.847 1.809 1.00 0.00 C
|
| 133 |
+
ATOM 123 CG ARG A 8 -9.227 2.250 1.606 1.00 0.00 C
|
| 134 |
+
ATOM 124 CD ARG A 8 -10.520 2.239 0.802 1.00 0.00 C
|
| 135 |
+
ATOM 125 NE ARG A 8 -11.189 0.943 0.876 1.00 0.00 N
|
| 136 |
+
ATOM 126 CZ ARG A 8 -12.458 0.725 0.540 1.00 0.00 C
|
| 137 |
+
ATOM 127 NH1 ARG A 8 -13.223 1.717 0.099 1.00 0.00 N
|
| 138 |
+
ATOM 128 NH2 ARG A 8 -12.965 -0.495 0.646 1.00 0.00 N
|
| 139 |
+
ATOM 129 H ARG A 8 -6.170 1.193 0.987 1.00 0.00 H
|
| 140 |
+
ATOM 130 HA ARG A 8 -7.599 1.373 3.585 1.00 0.00 H
|
| 141 |
+
ATOM 131 1HB ARG A 8 -8.461 0.423 0.830 1.00 0.00 H
|
| 142 |
+
ATOM 132 2HB ARG A 8 -9.460 0.239 2.263 1.00 0.00 H
|
| 143 |
+
ATOM 133 1HG ARG A 8 -9.431 2.705 2.576 1.00 0.00 H
|
| 144 |
+
ATOM 134 2HG ARG A 8 -8.495 2.853 1.068 1.00 0.00 H
|
| 145 |
+
ATOM 135 1HD ARG A 8 -11.197 2.998 1.192 1.00 0.00 H
|
| 146 |
+
ATOM 136 2HD ARG A 8 -10.300 2.452 -0.243 1.00 0.00 H
|
| 147 |
+
ATOM 137 HE ARG A 8 -10.650 0.154 1.206 1.00 0.00 H
|
| 148 |
+
ATOM 138 1HH1 ARG A 8 -12.843 2.649 0.016 1.00 0.00 H
|
| 149 |
+
ATOM 139 2HH1 ARG A 8 -14.184 1.539 -0.153 1.00 0.00 H
|
| 150 |
+
ATOM 140 1HH2 ARG A 8 -12.388 -1.255 0.981 1.00 0.00 H
|
| 151 |
+
ATOM 141 2HH2 ARG A 8 -13.927 -0.665 0.392 1.00 0.00 H
|
| 152 |
+
ATOM 142 N SER A 9 -6.235 -1.179 2.339 1.00 0.00 N
|
| 153 |
+
ATOM 143 CA SER A 9 -5.963 -2.596 2.557 1.00 0.00 C
|
| 154 |
+
ATOM 144 C SER A 9 -4.789 -2.793 3.511 1.00 0.00 C
|
| 155 |
+
ATOM 145 O SER A 9 -4.548 -3.905 3.985 1.00 0.00 O
|
| 156 |
+
ATOM 146 CB SER A 9 -5.675 -3.298 1.229 1.00 0.00 C
|
| 157 |
+
ATOM 147 OG SER A 9 -5.477 -4.687 1.426 1.00 0.00 O
|
| 158 |
+
ATOM 148 H SER A 9 -5.722 -0.684 1.624 1.00 0.00 H
|
| 159 |
+
ATOM 149 HA SER A 9 -6.845 -3.052 3.008 1.00 0.00 H
|
| 160 |
+
ATOM 150 1HB SER A 9 -6.508 -3.138 0.545 1.00 0.00 H
|
| 161 |
+
ATOM 151 2HB SER A 9 -4.788 -2.861 0.772 1.00 0.00 H
|
| 162 |
+
ATOM 152 HG SER A 9 -5.577 -4.837 2.369 1.00 0.00 H
|
| 163 |
+
ATOM 153 N GLY A 10 -4.148 -1.847 3.996 1.00 0.00 N
|
| 164 |
+
ATOM 154 CA GLY A 10 -3.050 -1.937 4.945 1.00 0.00 C
|
| 165 |
+
ATOM 155 C GLY A 10 -1.794 -2.542 4.348 1.00 0.00 C
|
| 166 |
+
ATOM 156 O GLY A 10 -0.974 -3.119 5.066 1.00 0.00 O
|
| 167 |
+
ATOM 157 H GLY A 10 -4.448 -0.937 3.676 1.00 0.00 H
|
| 168 |
+
ATOM 158 1HA GLY A 10 -2.813 -0.942 5.323 1.00 0.00 H
|
| 169 |
+
ATOM 159 2HA GLY A 10 -3.356 -2.540 5.799 1.00 0.00 H
|
| 170 |
+
ATOM 160 N GLY A 11 -1.673 -2.537 3.047 1.00 0.00 N
|
| 171 |
+
ATOM 161 CA GLY A 11 -0.454 -2.896 2.340 1.00 0.00 C
|
| 172 |
+
ATOM 162 C GLY A 11 -0.447 -4.333 1.855 1.00 0.00 C
|
| 173 |
+
ATOM 163 O GLY A 11 0.618 -4.916 1.640 1.00 0.00 O
|
| 174 |
+
ATOM 164 H GLY A 11 -2.488 -2.264 2.516 1.00 0.00 H
|
| 175 |
+
ATOM 165 1HA GLY A 11 -0.324 -2.237 1.481 1.00 0.00 H
|
| 176 |
+
ATOM 166 2HA GLY A 11 0.404 -2.744 2.994 1.00 0.00 H
|
| 177 |
+
ATOM 167 N GLU A 12 -1.678 -4.886 1.541 1.00 0.00 N
|
| 178 |
+
ATOM 168 CA GLU A 12 -1.578 -6.270 1.087 1.00 0.00 C
|
| 179 |
+
ATOM 169 C GLU A 12 -0.973 -6.349 -0.312 1.00 0.00 C
|
| 180 |
+
ATOM 170 O GLU A 12 -1.169 -5.449 -1.130 1.00 0.00 O
|
| 181 |
+
ATOM 171 CB GLU A 12 -2.953 -6.942 1.104 1.00 0.00 C
|
| 182 |
+
ATOM 172 CG GLU A 12 -3.469 -7.253 2.502 1.00 0.00 C
|
| 183 |
+
ATOM 173 CD GLU A 12 -4.774 -8.033 2.500 1.00 0.00 C
|
| 184 |
+
ATOM 174 OE1 GLU A 12 -4.774 -9.217 2.907 1.00 0.00 O
|
| 185 |
+
ATOM 175 OE2 GLU A 12 -5.805 -7.456 2.088 1.00 0.00 O
|
| 186 |
+
ATOM 176 H GLU A 12 -2.587 -4.450 1.593 1.00 0.00 H
|
| 187 |
+
ATOM 177 HA GLU A 12 -0.918 -6.810 1.767 1.00 0.00 H
|
| 188 |
+
ATOM 178 1HB GLU A 12 -3.679 -6.297 0.609 1.00 0.00 H
|
| 189 |
+
ATOM 179 2HB GLU A 12 -2.909 -7.875 0.543 1.00 0.00 H
|
| 190 |
+
ATOM 180 1HG GLU A 12 -2.717 -7.834 3.035 1.00 0.00 H
|
| 191 |
+
ATOM 181 2HG GLU A 12 -3.615 -6.318 3.040 1.00 0.00 H
|
| 192 |
+
ATOM 182 N CYS A 13 -0.072 -7.343 -0.591 1.00 0.00 N
|
| 193 |
+
ATOM 183 CA CYS A 13 0.737 -7.519 -1.792 1.00 0.00 C
|
| 194 |
+
ATOM 184 C CYS A 13 -0.114 -8.018 -2.954 1.00 0.00 C
|
| 195 |
+
ATOM 185 O CYS A 13 -0.367 -9.218 -3.074 1.00 0.00 O
|
| 196 |
+
ATOM 186 CB CYS A 13 1.881 -8.497 -1.529 1.00 0.00 C
|
| 197 |
+
ATOM 187 SG CYS A 13 3.392 -8.111 -2.442 1.00 0.00 S
|
| 198 |
+
ATOM 188 H CYS A 13 0.008 -8.015 0.159 1.00 0.00 H
|
| 199 |
+
ATOM 189 HA CYS A 13 1.161 -6.553 -2.068 1.00 0.00 H
|
| 200 |
+
ATOM 190 1HB CYS A 13 2.118 -8.503 -0.465 1.00 0.00 H
|
| 201 |
+
ATOM 191 2HB CYS A 13 1.567 -9.505 -1.800 1.00 0.00 H
|
| 202 |
+
ATOM 192 HG CYS A 13 4.103 -9.130 -1.970 1.00 0.00 H
|
| 203 |
+
ATOM 193 N ARG A 14 -1.025 -7.215 -3.569 1.00 0.00 N
|
| 204 |
+
ATOM 194 CA ARG A 14 -1.856 -7.335 -4.762 1.00 0.00 C
|
| 205 |
+
ATOM 195 C ARG A 14 -1.765 -6.079 -5.622 1.00 0.00 C
|
| 206 |
+
ATOM 196 O ARG A 14 -1.343 -5.023 -5.145 1.00 0.00 O
|
| 207 |
+
ATOM 197 CB ARG A 14 -3.313 -7.603 -4.378 1.00 0.00 C
|
| 208 |
+
ATOM 198 CG ARG A 14 -3.520 -8.900 -3.614 1.00 0.00 C
|
| 209 |
+
ATOM 199 CD ARG A 14 -4.978 -9.097 -3.221 1.00 0.00 C
|
| 210 |
+
ATOM 200 NE ARG A 14 -5.213 -10.429 -2.671 1.00 0.00 N
|
| 211 |
+
ATOM 201 CZ ARG A 14 -6.310 -10.795 -2.014 1.00 0.00 C
|
| 212 |
+
ATOM 202 NH1 ARG A 14 -7.299 -9.932 -1.810 1.00 0.00 N
|
| 213 |
+
ATOM 203 NH2 ARG A 14 -6.420 -12.034 -1.556 1.00 0.00 N
|
| 214 |
+
ATOM 204 H ARG A 14 -1.078 -6.372 -3.015 1.00 0.00 H
|
| 215 |
+
ATOM 205 HA ARG A 14 -1.492 -8.175 -5.354 1.00 0.00 H
|
| 216 |
+
ATOM 206 1HB ARG A 14 -3.683 -6.784 -3.762 1.00 0.00 H
|
| 217 |
+
ATOM 207 2HB ARG A 14 -3.926 -7.638 -5.279 1.00 0.00 H
|
| 218 |
+
ATOM 208 1HG ARG A 14 -3.217 -9.742 -4.237 1.00 0.00 H
|
| 219 |
+
ATOM 209 2HG ARG A 14 -2.919 -8.886 -2.704 1.00 0.00 H
|
| 220 |
+
ATOM 210 1HD ARG A 14 -5.254 -8.361 -2.467 1.00 0.00 H
|
| 221 |
+
ATOM 211 2HD ARG A 14 -5.611 -8.972 -4.099 1.00 0.00 H
|
| 222 |
+
ATOM 212 HE ARG A 14 -4.490 -11.124 -2.798 1.00 0.00 H
|
| 223 |
+
ATOM 213 1HH1 ARG A 14 -7.223 -8.986 -2.155 1.00 0.00 H
|
| 224 |
+
ATOM 214 2HH1 ARG A 14 -8.127 -10.222 -1.310 1.00 0.00 H
|
| 225 |
+
ATOM 215 1HH2 ARG A 14 -5.672 -12.697 -1.707 1.00 0.00 H
|
| 226 |
+
ATOM 216 2HH2 ARG A 14 -7.251 -12.316 -1.057 1.00 0.00 H
|
| 227 |
+
ATOM 217 N ALA A 15 -1.789 -6.128 -6.946 1.00 0.00 N
|
| 228 |
+
ATOM 218 CA ALA A 15 -1.812 -4.955 -7.816 1.00 0.00 C
|
| 229 |
+
ATOM 219 C ALA A 15 -3.092 -4.148 -7.615 1.00 0.00 C
|
| 230 |
+
ATOM 220 O ALA A 15 -4.109 -4.408 -8.259 1.00 0.00 O
|
| 231 |
+
ATOM 221 CB ALA A 15 -1.674 -5.373 -9.277 1.00 0.00 C
|
| 232 |
+
ATOM 222 H ALA A 15 -1.791 -7.049 -7.361 1.00 0.00 H
|
| 233 |
+
ATOM 223 HA ALA A 15 -0.967 -4.319 -7.550 1.00 0.00 H
|
| 234 |
+
ATOM 224 1HB ALA A 15 -1.693 -4.487 -9.912 1.00 0.00 H
|
| 235 |
+
ATOM 225 2HB ALA A 15 -0.730 -5.900 -9.417 1.00 0.00 H
|
| 236 |
+
ATOM 226 3HB ALA A 15 -2.499 -6.030 -9.547 1.00 0.00 H
|
| 237 |
+
TER
|
| 238 |
+
score 41.255
|
| 239 |
+
silent_score 41.255
|
| 240 |
+
time 0
|
| 241 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_100_163_0001.pdb
ADDED
|
@@ -0,0 +1,241 @@
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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 GLY A 15 1.40
|
| 11 |
+
ATOM 1 N GLU A 1 -7.724 -11.842 2.911 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLU A 1 -7.362 -12.320 1.580 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLU A 1 -5.972 -11.834 1.178 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLU A 1 -5.529 -10.768 1.606 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB GLU A 1 -8.397 -11.869 0.546 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG GLU A 1 -9.795 -12.413 0.798 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD GLU A 1 -10.809 -11.968 -0.244 1.00 0.00 C
|
| 18 |
+
ATOM 8 OE1 GLU A 1 -11.659 -12.791 -0.654 1.00 0.00 O
|
| 19 |
+
ATOM 9 OE2 GLU A 1 -10.752 -10.788 -0.655 1.00 0.00 O
|
| 20 |
+
ATOM 10 H GLU A 1 -7.855 -10.852 3.059 1.00 0.00 H
|
| 21 |
+
ATOM 11 HA GLU A 1 -7.341 -13.410 1.598 1.00 0.00 H
|
| 22 |
+
ATOM 12 1HB GLU A 1 -8.452 -10.780 0.537 1.00 0.00 H
|
| 23 |
+
ATOM 13 2HB GLU A 1 -8.082 -12.188 -0.447 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HG GLU A 1 -9.755 -13.502 0.802 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HG GLU A 1 -10.129 -12.086 1.782 1.00 0.00 H
|
| 26 |
+
ATOM 16 N LEU A 2 -5.283 -12.667 0.323 1.00 0.00 N
|
| 27 |
+
ATOM 17 CA LEU A 2 -3.960 -12.291 -0.165 1.00 0.00 C
|
| 28 |
+
ATOM 18 C LEU A 2 -4.067 -11.271 -1.293 1.00 0.00 C
|
| 29 |
+
ATOM 19 O LEU A 2 -4.784 -11.493 -2.271 1.00 0.00 O
|
| 30 |
+
ATOM 20 CB LEU A 2 -3.196 -13.527 -0.649 1.00 0.00 C
|
| 31 |
+
ATOM 21 CG LEU A 2 -1.710 -13.330 -0.951 1.00 0.00 C
|
| 32 |
+
ATOM 22 CD1 LEU A 2 -0.946 -13.011 0.330 1.00 0.00 C
|
| 33 |
+
ATOM 23 CD2 LEU A 2 -1.133 -14.567 -1.630 1.00 0.00 C
|
| 34 |
+
ATOM 24 H LEU A 2 -5.686 -13.544 0.026 1.00 0.00 H
|
| 35 |
+
ATOM 25 HA LEU A 2 -3.405 -11.838 0.655 1.00 0.00 H
|
| 36 |
+
ATOM 26 1HB LEU A 2 -3.273 -14.303 0.111 1.00 0.00 H
|
| 37 |
+
ATOM 27 2HB LEU A 2 -3.668 -13.892 -1.561 1.00 0.00 H
|
| 38 |
+
ATOM 28 HG LEU A 2 -1.584 -12.473 -1.612 1.00 0.00 H
|
| 39 |
+
ATOM 29 1HD1 LEU A 2 0.110 -12.873 0.099 1.00 0.00 H
|
| 40 |
+
ATOM 30 2HD1 LEU A 2 -1.342 -12.097 0.772 1.00 0.00 H
|
| 41 |
+
ATOM 31 3HD1 LEU A 2 -1.059 -13.834 1.035 1.00 0.00 H
|
| 42 |
+
ATOM 32 1HD2 LEU A 2 -0.074 -14.408 -1.838 1.00 0.00 H
|
| 43 |
+
ATOM 33 2HD2 LEU A 2 -1.248 -15.430 -0.973 1.00 0.00 H
|
| 44 |
+
ATOM 34 3HD2 LEU A 2 -1.663 -14.749 -2.565 1.00 0.00 H
|
| 45 |
+
ATOM 35 N GLN A 3 -3.417 -10.049 -1.063 1.00 0.00 N
|
| 46 |
+
ATOM 36 CA GLN A 3 -3.427 -8.994 -2.070 1.00 0.00 C
|
| 47 |
+
ATOM 37 C GLN A 3 -2.041 -8.798 -2.677 1.00 0.00 C
|
| 48 |
+
ATOM 38 O GLN A 3 -1.030 -8.937 -1.985 1.00 0.00 O
|
| 49 |
+
ATOM 39 CB GLN A 3 -3.926 -7.680 -1.467 1.00 0.00 C
|
| 50 |
+
ATOM 40 CG GLN A 3 -5.347 -7.753 -0.924 1.00 0.00 C
|
| 51 |
+
ATOM 41 CD GLN A 3 -6.384 -7.941 -2.016 1.00 0.00 C
|
| 52 |
+
ATOM 42 OE1 GLN A 3 -6.127 -7.655 -3.190 1.00 0.00 O
|
| 53 |
+
ATOM 43 NE2 GLN A 3 -7.563 -8.422 -1.638 1.00 0.00 N
|
| 54 |
+
ATOM 44 H GLN A 3 -2.934 -9.891 -0.190 1.00 0.00 H
|
| 55 |
+
ATOM 45 HA GLN A 3 -4.104 -9.288 -2.872 1.00 0.00 H
|
| 56 |
+
ATOM 46 1HB GLN A 3 -3.266 -7.379 -0.653 1.00 0.00 H
|
| 57 |
+
ATOM 47 2HB GLN A 3 -3.891 -6.896 -2.223 1.00 0.00 H
|
| 58 |
+
ATOM 48 1HG GLN A 3 -5.420 -8.597 -0.238 1.00 0.00 H
|
| 59 |
+
ATOM 49 2HG GLN A 3 -5.572 -6.825 -0.399 1.00 0.00 H
|
| 60 |
+
ATOM 50 1HE2 GLN A 3 -8.285 -8.567 -2.316 1.00 0.00 H
|
| 61 |
+
ATOM 51 2HE2 GLN A 3 -7.730 -8.640 -0.676 1.00 0.00 H
|
| 62 |
+
ATOM 52 N CYS A 4 -2.127 -8.649 -3.949 1.00 0.00 N
|
| 63 |
+
ATOM 53 CA CYS A 4 -0.914 -8.275 -4.666 1.00 0.00 C
|
| 64 |
+
ATOM 54 C CYS A 4 -1.135 -7.011 -5.490 1.00 0.00 C
|
| 65 |
+
ATOM 55 O CYS A 4 -2.212 -6.814 -6.054 1.00 0.00 O
|
| 66 |
+
ATOM 56 CB CYS A 4 -0.456 -9.414 -5.576 1.00 0.00 C
|
| 67 |
+
ATOM 57 SG CYS A 4 -1.577 -9.739 -6.955 1.00 0.00 S
|
| 68 |
+
ATOM 58 H CYS A 4 -2.985 -8.777 -4.467 1.00 0.00 H
|
| 69 |
+
ATOM 59 HA CYS A 4 -0.129 -8.075 -3.937 1.00 0.00 H
|
| 70 |
+
ATOM 60 1HB CYS A 4 0.528 -9.181 -5.984 1.00 0.00 H
|
| 71 |
+
ATOM 61 2HB CYS A 4 -0.359 -10.329 -4.993 1.00 0.00 H
|
| 72 |
+
ATOM 62 HG CYS A 4 -0.869 -10.736 -7.477 1.00 0.00 H
|
| 73 |
+
ATOM 63 N THR A 5 -0.401 -6.042 -5.033 1.00 0.00 N
|
| 74 |
+
ATOM 64 CA THR A 5 -0.381 -4.856 -5.882 1.00 0.00 C
|
| 75 |
+
ATOM 65 C THR A 5 0.930 -4.769 -6.658 1.00 0.00 C
|
| 76 |
+
ATOM 66 O THR A 5 2.011 -4.900 -6.079 1.00 0.00 O
|
| 77 |
+
ATOM 67 CB THR A 5 -0.576 -3.572 -5.054 1.00 0.00 C
|
| 78 |
+
ATOM 68 OG1 THR A 5 -1.777 -3.687 -4.281 1.00 0.00 O
|
| 79 |
+
ATOM 69 CG2 THR A 5 -0.681 -2.347 -5.956 1.00 0.00 C
|
| 80 |
+
ATOM 70 H THR A 5 0.133 -6.043 -4.176 1.00 0.00 H
|
| 81 |
+
ATOM 71 HA THR A 5 -1.201 -4.929 -6.597 1.00 0.00 H
|
| 82 |
+
ATOM 72 HB THR A 5 0.270 -3.442 -4.380 1.00 0.00 H
|
| 83 |
+
ATOM 73 HG1 THR A 5 -2.188 -4.538 -4.454 1.00 0.00 H
|
| 84 |
+
ATOM 74 1HG2 THR A 5 -0.818 -1.455 -5.344 1.00 0.00 H
|
| 85 |
+
ATOM 75 2HG2 THR A 5 0.232 -2.248 -6.543 1.00 0.00 H
|
| 86 |
+
ATOM 76 3HG2 THR A 5 -1.532 -2.461 -6.626 1.00 0.00 H
|
| 87 |
+
ATOM 77 N PRO A 6 0.791 -4.586 -7.952 1.00 0.00 N
|
| 88 |
+
ATOM 78 CA PRO A 6 2.049 -4.517 -8.699 1.00 0.00 C
|
| 89 |
+
ATOM 79 C PRO A 6 3.035 -3.515 -8.103 1.00 0.00 C
|
| 90 |
+
ATOM 80 O PRO A 6 2.660 -2.379 -7.802 1.00 0.00 O
|
| 91 |
+
ATOM 81 CB PRO A 6 1.605 -4.081 -10.098 1.00 0.00 C
|
| 92 |
+
ATOM 82 CG PRO A 6 0.168 -4.485 -10.185 1.00 0.00 C
|
| 93 |
+
ATOM 83 CD PRO A 6 -0.425 -4.440 -8.807 1.00 0.00 C
|
| 94 |
+
ATOM 84 HA PRO A 6 2.508 -5.516 -8.728 1.00 0.00 H
|
| 95 |
+
ATOM 85 1HB PRO A 6 1.746 -2.997 -10.217 1.00 0.00 H
|
| 96 |
+
ATOM 86 2HB PRO A 6 2.228 -4.572 -10.860 1.00 0.00 H
|
| 97 |
+
ATOM 87 1HG PRO A 6 -0.376 -3.810 -10.862 1.00 0.00 H
|
| 98 |
+
ATOM 88 2HG PRO A 6 0.083 -5.496 -10.609 1.00 0.00 H
|
| 99 |
+
ATOM 89 1HD PRO A 6 -0.930 -3.474 -8.656 1.00 0.00 H
|
| 100 |
+
ATOM 90 2HD PRO A 6 -1.134 -5.272 -8.685 1.00 0.00 H
|
| 101 |
+
ATOM 91 N GLY A 7 4.250 -4.099 -7.925 1.00 0.00 N
|
| 102 |
+
ATOM 92 CA GLY A 7 5.344 -3.288 -7.414 1.00 0.00 C
|
| 103 |
+
ATOM 93 C GLY A 7 5.441 -3.303 -5.900 1.00 0.00 C
|
| 104 |
+
ATOM 94 O GLY A 7 6.378 -2.742 -5.327 1.00 0.00 O
|
| 105 |
+
ATOM 95 H GLY A 7 4.416 -5.073 -8.135 1.00 0.00 H
|
| 106 |
+
ATOM 96 1HA GLY A 7 6.287 -3.646 -7.828 1.00 0.00 H
|
| 107 |
+
ATOM 97 2HA GLY A 7 5.219 -2.258 -7.745 1.00 0.00 H
|
| 108 |
+
ATOM 98 N GLU A 8 4.528 -3.890 -5.209 1.00 0.00 N
|
| 109 |
+
ATOM 99 CA GLU A 8 4.525 -4.004 -3.754 1.00 0.00 C
|
| 110 |
+
ATOM 100 C GLU A 8 4.537 -5.465 -3.314 1.00 0.00 C
|
| 111 |
+
ATOM 101 O GLU A 8 4.099 -6.346 -4.057 1.00 0.00 O
|
| 112 |
+
ATOM 102 CB GLU A 8 3.309 -3.286 -3.161 1.00 0.00 C
|
| 113 |
+
ATOM 103 CG GLU A 8 3.295 -1.786 -3.418 1.00 0.00 C
|
| 114 |
+
ATOM 104 CD GLU A 8 2.172 -1.064 -2.690 1.00 0.00 C
|
| 115 |
+
ATOM 105 OE1 GLU A 8 2.373 0.096 -2.263 1.00 0.00 O
|
| 116 |
+
ATOM 106 OE2 GLU A 8 1.083 -1.663 -2.545 1.00 0.00 O
|
| 117 |
+
ATOM 107 H GLU A 8 3.767 -4.294 -5.736 1.00 0.00 H
|
| 118 |
+
ATOM 108 HA GLU A 8 5.430 -3.533 -3.368 1.00 0.00 H
|
| 119 |
+
ATOM 109 1HB GLU A 8 2.396 -3.711 -3.579 1.00 0.00 H
|
| 120 |
+
ATOM 110 2HB GLU A 8 3.282 -3.446 -2.083 1.00 0.00 H
|
| 121 |
+
ATOM 111 1HG GLU A 8 4.247 -1.364 -3.097 1.00 0.00 H
|
| 122 |
+
ATOM 112 2HG GLU A 8 3.195 -1.612 -4.488 1.00 0.00 H
|
| 123 |
+
ATOM 113 N PRO A 9 5.082 -5.543 -2.110 1.00 0.00 N
|
| 124 |
+
ATOM 114 CA PRO A 9 5.080 -6.909 -1.579 1.00 0.00 C
|
| 125 |
+
ATOM 115 C PRO A 9 3.672 -7.442 -1.329 1.00 0.00 C
|
| 126 |
+
ATOM 116 O PRO A 9 2.729 -6.661 -1.177 1.00 0.00 O
|
| 127 |
+
ATOM 117 CB PRO A 9 5.856 -6.778 -0.266 1.00 0.00 C
|
| 128 |
+
ATOM 118 CG PRO A 9 6.580 -5.475 -0.378 1.00 0.00 C
|
| 129 |
+
ATOM 119 CD PRO A 9 5.821 -4.588 -1.323 1.00 0.00 C
|
| 130 |
+
ATOM 120 HA PRO A 9 5.608 -7.571 -2.281 1.00 0.00 H
|
| 131 |
+
ATOM 121 1HB PRO A 9 5.161 -6.802 0.586 1.00 0.00 H
|
| 132 |
+
ATOM 122 2HB PRO A 9 6.540 -7.631 -0.146 1.00 0.00 H
|
| 133 |
+
ATOM 123 1HG PRO A 9 6.666 -5.002 0.611 1.00 0.00 H
|
| 134 |
+
ATOM 124 2HG PRO A 9 7.605 -5.640 -0.742 1.00 0.00 H
|
| 135 |
+
ATOM 125 1HD PRO A 9 5.158 -3.923 -0.750 1.00 0.00 H
|
| 136 |
+
ATOM 126 2HD PRO A 9 6.530 -4.003 -1.927 1.00 0.00 H
|
| 137 |
+
ATOM 127 N LEU A 10 3.637 -8.804 -1.273 1.00 0.00 N
|
| 138 |
+
ATOM 128 CA LEU A 10 2.368 -9.469 -1.000 1.00 0.00 C
|
| 139 |
+
ATOM 129 C LEU A 10 1.894 -9.174 0.419 1.00 0.00 C
|
| 140 |
+
ATOM 130 O LEU A 10 2.696 -9.163 1.356 1.00 0.00 O
|
| 141 |
+
ATOM 131 CB LEU A 10 2.500 -10.981 -1.203 1.00 0.00 C
|
| 142 |
+
ATOM 132 CG LEU A 10 2.670 -11.459 -2.645 1.00 0.00 C
|
| 143 |
+
ATOM 133 CD1 LEU A 10 3.099 -12.922 -2.671 1.00 0.00 C
|
| 144 |
+
ATOM 134 CD2 LEU A 10 1.378 -11.261 -3.430 1.00 0.00 C
|
| 145 |
+
ATOM 135 H LEU A 10 4.465 -9.364 -1.415 1.00 0.00 H
|
| 146 |
+
ATOM 136 HA LEU A 10 1.621 -9.088 -1.696 1.00 0.00 H
|
| 147 |
+
ATOM 137 1HB LEU A 10 3.363 -11.333 -0.640 1.00 0.00 H
|
| 148 |
+
ATOM 138 2HB LEU A 10 1.609 -11.465 -0.803 1.00 0.00 H
|
| 149 |
+
ATOM 139 HG LEU A 10 3.466 -10.890 -3.126 1.00 0.00 H
|
| 150 |
+
ATOM 140 1HD1 LEU A 10 3.216 -13.248 -3.704 1.00 0.00 H
|
| 151 |
+
ATOM 141 2HD1 LEU A 10 4.048 -13.032 -2.147 1.00 0.00 H
|
| 152 |
+
ATOM 142 3HD1 LEU A 10 2.340 -13.532 -2.182 1.00 0.00 H
|
| 153 |
+
ATOM 143 1HD2 LEU A 10 1.518 -11.606 -4.455 1.00 0.00 H
|
| 154 |
+
ATOM 144 2HD2 LEU A 10 0.576 -11.832 -2.961 1.00 0.00 H
|
| 155 |
+
ATOM 145 3HD2 LEU A 10 1.115 -10.203 -3.436 1.00 0.00 H
|
| 156 |
+
ATOM 146 N ARG A 11 0.683 -8.881 0.475 1.00 0.00 N
|
| 157 |
+
ATOM 147 CA ARG A 11 0.122 -8.621 1.797 1.00 0.00 C
|
| 158 |
+
ATOM 148 C ARG A 11 -1.287 -9.191 1.916 1.00 0.00 C
|
| 159 |
+
ATOM 149 O ARG A 11 -1.946 -9.448 0.906 1.00 0.00 O
|
| 160 |
+
ATOM 150 CB ARG A 11 0.107 -7.119 2.088 1.00 0.00 C
|
| 161 |
+
ATOM 151 CG ARG A 11 -0.726 -6.310 1.106 1.00 0.00 C
|
| 162 |
+
ATOM 152 CD ARG A 11 -0.696 -4.823 1.432 1.00 0.00 C
|
| 163 |
+
ATOM 153 NE ARG A 11 -1.582 -4.061 0.556 1.00 0.00 N
|
| 164 |
+
ATOM 154 CZ ARG A 11 -1.651 -2.733 0.518 1.00 0.00 C
|
| 165 |
+
ATOM 155 NH1 ARG A 11 -0.885 -1.991 1.309 1.00 0.00 N
|
| 166 |
+
ATOM 156 NH2 ARG A 11 -2.493 -2.143 -0.318 1.00 0.00 N
|
| 167 |
+
ATOM 157 H ARG A 11 0.083 -8.816 -0.335 1.00 0.00 H
|
| 168 |
+
ATOM 158 HA ARG A 11 0.748 -9.114 2.542 1.00 0.00 H
|
| 169 |
+
ATOM 159 1HB ARG A 11 -0.286 -6.947 3.089 1.00 0.00 H
|
| 170 |
+
ATOM 160 2HB ARG A 11 1.127 -6.734 2.066 1.00 0.00 H
|
| 171 |
+
ATOM 161 1HG ARG A 11 -0.335 -6.447 0.098 1.00 0.00 H
|
| 172 |
+
ATOM 162 2HG ARG A 11 -1.762 -6.648 1.143 1.00 0.00 H
|
| 173 |
+
ATOM 163 1HD ARG A 11 -1.017 -4.670 2.462 1.00 0.00 H
|
| 174 |
+
ATOM 164 2HD ARG A 11 0.318 -4.444 1.308 1.00 0.00 H
|
| 175 |
+
ATOM 165 HE ARG A 11 -2.187 -4.579 -0.067 1.00 0.00 H
|
| 176 |
+
ATOM 166 1HH1 ARG A 11 -0.241 -2.434 1.949 1.00 0.00 H
|
| 177 |
+
ATOM 167 2HH1 ARG A 11 -0.946 -0.984 1.271 1.00 0.00 H
|
| 178 |
+
ATOM 168 1HH2 ARG A 11 -3.079 -2.702 -0.923 1.00 0.00 H
|
| 179 |
+
ATOM 169 2HH2 ARG A 11 -2.549 -1.136 -0.351 1.00 0.00 H
|
| 180 |
+
ATOM 170 N TYR A 12 -1.717 -9.441 3.342 1.00 0.00 N
|
| 181 |
+
ATOM 171 CA TYR A 12 -3.070 -9.864 3.686 1.00 0.00 C
|
| 182 |
+
ATOM 172 C TYR A 12 -3.944 -8.665 4.034 1.00 0.00 C
|
| 183 |
+
ATOM 173 O TYR A 12 -3.575 -7.843 4.875 1.00 0.00 O
|
| 184 |
+
ATOM 174 CB TYR A 12 -3.043 -10.848 4.860 1.00 0.00 C
|
| 185 |
+
ATOM 175 CG TYR A 12 -2.741 -12.270 4.453 1.00 0.00 C
|
| 186 |
+
ATOM 176 CD1 TYR A 12 -3.768 -13.173 4.190 1.00 0.00 C
|
| 187 |
+
ATOM 177 CD2 TYR A 12 -1.428 -12.713 4.332 1.00 0.00 C
|
| 188 |
+
ATOM 178 CE1 TYR A 12 -3.495 -14.485 3.817 1.00 0.00 C
|
| 189 |
+
ATOM 179 CE2 TYR A 12 -1.143 -14.023 3.959 1.00 0.00 C
|
| 190 |
+
ATOM 180 CZ TYR A 12 -2.181 -14.900 3.704 1.00 0.00 C
|
| 191 |
+
ATOM 181 OH TYR A 12 -1.904 -16.197 3.335 1.00 0.00 O
|
| 192 |
+
ATOM 182 H TYR A 12 -1.040 -9.309 4.080 1.00 0.00 H
|
| 193 |
+
ATOM 183 HA TYR A 12 -3.506 -10.365 2.822 1.00 0.00 H
|
| 194 |
+
ATOM 184 1HB TYR A 12 -2.289 -10.532 5.583 1.00 0.00 H
|
| 195 |
+
ATOM 185 2HB TYR A 12 -4.007 -10.836 5.367 1.00 0.00 H
|
| 196 |
+
ATOM 186 HD1 TYR A 12 -4.808 -12.856 4.275 1.00 0.00 H
|
| 197 |
+
ATOM 187 HD2 TYR A 12 -0.602 -12.030 4.532 1.00 0.00 H
|
| 198 |
+
ATOM 188 HE1 TYR A 12 -4.313 -15.176 3.616 1.00 0.00 H
|
| 199 |
+
ATOM 189 HE2 TYR A 12 -0.107 -14.352 3.870 1.00 0.00 H
|
| 200 |
+
ATOM 190 HH TYR A 12 -0.953 -16.323 3.303 1.00 0.00 H
|
| 201 |
+
ATOM 191 N GLU A 13 -5.025 -8.553 3.274 1.00 0.00 N
|
| 202 |
+
ATOM 192 CA GLU A 13 -6.051 -7.566 3.594 1.00 0.00 C
|
| 203 |
+
ATOM 193 C GLU A 13 -7.430 -8.214 3.686 1.00 0.00 C
|
| 204 |
+
ATOM 194 O GLU A 13 -7.868 -8.889 2.752 1.00 0.00 O
|
| 205 |
+
ATOM 195 CB GLU A 13 -6.064 -6.446 2.552 1.00 0.00 C
|
| 206 |
+
ATOM 196 CG GLU A 13 -4.932 -5.442 2.713 1.00 0.00 C
|
| 207 |
+
ATOM 197 CD GLU A 13 -5.405 -4.074 3.178 1.00 0.00 C
|
| 208 |
+
ATOM 198 OE1 GLU A 13 -4.589 -3.307 3.738 1.00 0.00 O
|
| 209 |
+
ATOM 199 OE2 GLU A 13 -6.602 -3.766 2.982 1.00 0.00 O
|
| 210 |
+
ATOM 200 H GLU A 13 -5.149 -9.148 2.468 1.00 0.00 H
|
| 211 |
+
ATOM 201 HA GLU A 13 -5.822 -7.132 4.568 1.00 0.00 H
|
| 212 |
+
ATOM 202 1HB GLU A 13 -5.996 -6.877 1.553 1.00 0.00 H
|
| 213 |
+
ATOM 203 2HB GLU A 13 -7.009 -5.905 2.611 1.00 0.00 H
|
| 214 |
+
ATOM 204 1HG GLU A 13 -4.217 -5.829 3.439 1.00 0.00 H
|
| 215 |
+
ATOM 205 2HG GLU A 13 -4.417 -5.335 1.759 1.00 0.00 H
|
| 216 |
+
ATOM 206 N ASN A 14 -7.996 -7.972 4.753 1.00 0.00 N
|
| 217 |
+
ATOM 207 CA ASN A 14 -9.320 -8.493 5.077 1.00 0.00 C
|
| 218 |
+
ATOM 208 C ASN A 14 -9.365 -10.014 4.970 1.00 0.00 C
|
| 219 |
+
ATOM 209 O ASN A 14 -10.330 -10.576 4.448 1.00 0.00 O
|
| 220 |
+
ATOM 210 CB ASN A 14 -10.380 -7.865 4.169 1.00 0.00 C
|
| 221 |
+
ATOM 211 CG ASN A 14 -10.436 -6.355 4.295 1.00 0.00 C
|
| 222 |
+
ATOM 212 OD1 ASN A 14 -10.086 -5.793 5.336 1.00 0.00 O
|
| 223 |
+
ATOM 213 ND2 ASN A 14 -10.877 -5.688 3.235 1.00 0.00 N
|
| 224 |
+
ATOM 214 H ASN A 14 -7.519 -7.389 5.426 1.00 0.00 H
|
| 225 |
+
ATOM 215 HA ASN A 14 -9.550 -8.235 6.112 1.00 0.00 H
|
| 226 |
+
ATOM 216 1HB ASN A 14 -10.169 -8.123 3.130 1.00 0.00 H
|
| 227 |
+
ATOM 217 2HB ASN A 14 -11.360 -8.275 4.416 1.00 0.00 H
|
| 228 |
+
ATOM 218 1HD2 ASN A 14 -10.935 -4.690 3.261 1.00 0.00 H
|
| 229 |
+
ATOM 219 2HD2 ASN A 14 -11.151 -6.183 2.411 1.00 0.00 H
|
| 230 |
+
ATOM 220 N GLY A 15 -8.235 -10.677 5.209 1.00 0.00 N
|
| 231 |
+
ATOM 221 CA GLY A 15 -8.162 -12.127 5.281 1.00 0.00 C
|
| 232 |
+
ATOM 222 C GLY A 15 -7.877 -12.778 3.940 1.00 0.00 C
|
| 233 |
+
ATOM 223 O GLY A 15 -7.801 -14.002 3.837 1.00 0.00 O
|
| 234 |
+
ATOM 224 H GLY A 15 -7.394 -10.135 5.345 1.00 0.00 H
|
| 235 |
+
ATOM 225 1HA GLY A 15 -7.380 -12.418 5.983 1.00 0.00 H
|
| 236 |
+
ATOM 226 2HA GLY A 15 -9.102 -12.520 5.667 1.00 0.00 H
|
| 237 |
+
TER
|
| 238 |
+
score 12.365
|
| 239 |
+
silent_score 12.365
|
| 240 |
+
time 0
|
| 241 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_100_189_0001.pdb
ADDED
|
@@ -0,0 +1,262 @@
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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 ARG A 15 1.28
|
| 11 |
+
ATOM 1 N TYR A 1 -3.033 1.220 1.864 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA TYR A 1 -2.762 1.559 0.472 1.00 0.00 C
|
| 13 |
+
ATOM 3 C TYR A 1 -3.774 0.900 -0.457 1.00 0.00 C
|
| 14 |
+
ATOM 4 O TYR A 1 -3.943 -0.319 -0.442 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB TYR A 1 -1.342 1.135 0.082 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG TYR A 1 -1.006 1.399 -1.366 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD1 TYR A 1 -0.877 0.351 -2.274 1.00 0.00 C
|
| 18 |
+
ATOM 8 CD2 TYR A 1 -0.816 2.697 -1.828 1.00 0.00 C
|
| 19 |
+
ATOM 9 CE1 TYR A 1 -0.566 0.589 -3.608 1.00 0.00 C
|
| 20 |
+
ATOM 10 CE2 TYR A 1 -0.504 2.947 -3.161 1.00 0.00 C
|
| 21 |
+
ATOM 11 CZ TYR A 1 -0.382 1.889 -4.042 1.00 0.00 C
|
| 22 |
+
ATOM 12 OH TYR A 1 -0.073 2.130 -5.362 1.00 0.00 O
|
| 23 |
+
ATOM 13 H TYR A 1 -2.351 0.684 2.382 1.00 0.00 H
|
| 24 |
+
ATOM 14 HA TYR A 1 -2.847 2.640 0.356 1.00 0.00 H
|
| 25 |
+
ATOM 15 1HB TYR A 1 -0.620 1.667 0.703 1.00 0.00 H
|
| 26 |
+
ATOM 16 2HB TYR A 1 -1.215 0.070 0.273 1.00 0.00 H
|
| 27 |
+
ATOM 17 HD1 TYR A 1 -1.020 -0.678 -1.943 1.00 0.00 H
|
| 28 |
+
ATOM 18 HD2 TYR A 1 -0.910 3.539 -1.142 1.00 0.00 H
|
| 29 |
+
ATOM 19 HE1 TYR A 1 -0.470 -0.245 -4.302 1.00 0.00 H
|
| 30 |
+
ATOM 20 HE2 TYR A 1 -0.357 3.972 -3.504 1.00 0.00 H
|
| 31 |
+
ATOM 21 HH TYR A 1 0.023 3.075 -5.500 1.00 0.00 H
|
| 32 |
+
ATOM 22 N LYS A 2 -4.397 1.967 -1.255 1.00 0.00 N
|
| 33 |
+
ATOM 23 CA LYS A 2 -5.252 1.586 -2.375 1.00 0.00 C
|
| 34 |
+
ATOM 24 C LYS A 2 -4.717 2.145 -3.691 1.00 0.00 C
|
| 35 |
+
ATOM 25 O LYS A 2 -4.528 3.355 -3.825 1.00 0.00 O
|
| 36 |
+
ATOM 26 CB LYS A 2 -6.685 2.068 -2.145 1.00 0.00 C
|
| 37 |
+
ATOM 27 CG LYS A 2 -7.684 1.553 -3.171 1.00 0.00 C
|
| 38 |
+
ATOM 28 CD LYS A 2 -9.098 2.029 -2.863 1.00 0.00 C
|
| 39 |
+
ATOM 29 CE LYS A 2 -10.096 1.528 -3.898 1.00 0.00 C
|
| 40 |
+
ATOM 30 NZ LYS A 2 -11.501 1.865 -3.522 1.00 0.00 N
|
| 41 |
+
ATOM 31 H LYS A 2 -4.254 2.947 -1.056 1.00 0.00 H
|
| 42 |
+
ATOM 32 HA LYS A 2 -5.259 0.498 -2.451 1.00 0.00 H
|
| 43 |
+
ATOM 33 1HB LYS A 2 -7.021 1.752 -1.157 1.00 0.00 H
|
| 44 |
+
ATOM 34 2HB LYS A 2 -6.710 3.158 -2.166 1.00 0.00 H
|
| 45 |
+
ATOM 35 1HG LYS A 2 -7.401 1.906 -4.163 1.00 0.00 H
|
| 46 |
+
ATOM 36 2HG LYS A 2 -7.672 0.464 -3.175 1.00 0.00 H
|
| 47 |
+
ATOM 37 1HD LYS A 2 -9.398 1.666 -1.879 1.00 0.00 H
|
| 48 |
+
ATOM 38 2HD LYS A 2 -9.121 3.119 -2.852 1.00 0.00 H
|
| 49 |
+
ATOM 39 1HE LYS A 2 -9.873 1.976 -4.865 1.00 0.00 H
|
| 50 |
+
ATOM 40 2HE LYS A 2 -10.008 0.446 -3.995 1.00 0.00 H
|
| 51 |
+
ATOM 41 1HZ LYS A 2 -12.132 1.517 -4.230 1.00 0.00 H
|
| 52 |
+
ATOM 42 2HZ LYS A 2 -11.724 1.438 -2.634 1.00 0.00 H
|
| 53 |
+
ATOM 43 3HZ LYS A 2 -11.599 2.867 -3.448 1.00 0.00 H
|
| 54 |
+
ATOM 44 N GLY A 3 -3.631 1.679 -4.235 1.00 0.00 N
|
| 55 |
+
ATOM 45 CA GLY A 3 -2.775 1.758 -5.408 1.00 0.00 C
|
| 56 |
+
ATOM 46 C GLY A 3 -2.766 3.133 -6.048 1.00 0.00 C
|
| 57 |
+
ATOM 47 O GLY A 3 -3.784 3.584 -6.577 1.00 0.00 O
|
| 58 |
+
ATOM 48 H GLY A 3 -3.382 1.049 -3.486 1.00 0.00 H
|
| 59 |
+
ATOM 49 1HA GLY A 3 -1.754 1.495 -5.132 1.00 0.00 H
|
| 60 |
+
ATOM 50 2HA GLY A 3 -3.105 1.030 -6.149 1.00 0.00 H
|
| 61 |
+
ATOM 51 N SER A 4 -1.753 3.671 -6.385 1.00 0.00 N
|
| 62 |
+
ATOM 52 CA SER A 4 -1.432 4.913 -7.079 1.00 0.00 C
|
| 63 |
+
ATOM 53 C SER A 4 0.011 4.912 -7.575 1.00 0.00 C
|
| 64 |
+
ATOM 54 O SER A 4 0.404 5.777 -8.360 1.00 0.00 O
|
| 65 |
+
ATOM 55 CB SER A 4 -1.664 6.115 -6.163 1.00 0.00 C
|
| 66 |
+
ATOM 56 OG SER A 4 -0.727 6.126 -5.100 1.00 0.00 O
|
| 67 |
+
ATOM 57 H SER A 4 -1.001 3.067 -6.085 1.00 0.00 H
|
| 68 |
+
ATOM 58 HA SER A 4 -2.088 5.004 -7.946 1.00 0.00 H
|
| 69 |
+
ATOM 59 1HB SER A 4 -1.576 7.035 -6.741 1.00 0.00 H
|
| 70 |
+
ATOM 60 2HB SER A 4 -2.676 6.076 -5.761 1.00 0.00 H
|
| 71 |
+
ATOM 61 HG SER A 4 -0.170 5.355 -5.230 1.00 0.00 H
|
| 72 |
+
ATOM 62 N GLY A 5 0.659 3.779 -7.670 1.00 0.00 N
|
| 73 |
+
ATOM 63 CA GLY A 5 1.975 3.700 -8.283 1.00 0.00 C
|
| 74 |
+
ATOM 64 C GLY A 5 2.997 4.604 -7.621 1.00 0.00 C
|
| 75 |
+
ATOM 65 O GLY A 5 4.129 4.722 -8.095 1.00 0.00 O
|
| 76 |
+
ATOM 66 H GLY A 5 0.234 2.938 -7.308 1.00 0.00 H
|
| 77 |
+
ATOM 67 1HA GLY A 5 2.337 2.673 -8.238 1.00 0.00 H
|
| 78 |
+
ATOM 68 2HA GLY A 5 1.902 3.968 -9.336 1.00 0.00 H
|
| 79 |
+
ATOM 69 N GLU A 6 2.740 5.174 -6.462 1.00 0.00 N
|
| 80 |
+
ATOM 70 CA GLU A 6 3.628 6.031 -5.682 1.00 0.00 C
|
| 81 |
+
ATOM 71 C GLU A 6 4.376 5.229 -4.621 1.00 0.00 C
|
| 82 |
+
ATOM 72 O GLU A 6 3.927 4.156 -4.214 1.00 0.00 O
|
| 83 |
+
ATOM 73 CB GLU A 6 2.839 7.165 -5.024 1.00 0.00 C
|
| 84 |
+
ATOM 74 CG GLU A 6 2.187 8.117 -6.017 1.00 0.00 C
|
| 85 |
+
ATOM 75 CD GLU A 6 1.380 9.220 -5.350 1.00 0.00 C
|
| 86 |
+
ATOM 76 OE1 GLU A 6 0.836 10.091 -6.065 1.00 0.00 O
|
| 87 |
+
ATOM 77 OE2 GLU A 6 1.292 9.212 -4.102 1.00 0.00 O
|
| 88 |
+
ATOM 78 H GLU A 6 1.816 4.971 -6.108 1.00 0.00 H
|
| 89 |
+
ATOM 79 HA GLU A 6 4.368 6.466 -6.355 1.00 0.00 H
|
| 90 |
+
ATOM 80 1HB GLU A 6 2.057 6.745 -4.392 1.00 0.00 H
|
| 91 |
+
ATOM 81 2HB GLU A 6 3.502 7.745 -4.382 1.00 0.00 H
|
| 92 |
+
ATOM 82 1HG GLU A 6 2.964 8.575 -6.629 1.00 0.00 H
|
| 93 |
+
ATOM 83 2HG GLU A 6 1.533 7.547 -6.675 1.00 0.00 H
|
| 94 |
+
ATOM 84 N ARG A 7 5.771 5.803 -4.294 1.00 0.00 N
|
| 95 |
+
ATOM 85 CA ARG A 7 6.499 5.248 -3.158 1.00 0.00 C
|
| 96 |
+
ATOM 86 C ARG A 7 5.757 5.508 -1.851 1.00 0.00 C
|
| 97 |
+
ATOM 87 O ARG A 7 5.366 6.643 -1.569 1.00 0.00 O
|
| 98 |
+
ATOM 88 CB ARG A 7 7.910 5.835 -3.085 1.00 0.00 C
|
| 99 |
+
ATOM 89 CG ARG A 7 8.849 5.069 -2.166 1.00 0.00 C
|
| 100 |
+
ATOM 90 CD ARG A 7 10.306 5.426 -2.424 1.00 0.00 C
|
| 101 |
+
ATOM 91 NE ARG A 7 11.193 4.820 -1.434 1.00 0.00 N
|
| 102 |
+
ATOM 92 CZ ARG A 7 12.473 5.139 -1.268 1.00 0.00 C
|
| 103 |
+
ATOM 93 NH1 ARG A 7 13.045 6.068 -2.026 1.00 0.00 N
|
| 104 |
+
ATOM 94 NH2 ARG A 7 13.189 4.525 -0.337 1.00 0.00 N
|
| 105 |
+
ATOM 95 H ARG A 7 6.194 6.544 -4.835 1.00 0.00 H
|
| 106 |
+
ATOM 96 HA ARG A 7 6.578 4.169 -3.291 1.00 0.00 H
|
| 107 |
+
ATOM 97 1HB ARG A 7 8.349 5.851 -4.081 1.00 0.00 H
|
| 108 |
+
ATOM 98 2HB ARG A 7 7.858 6.866 -2.734 1.00 0.00 H
|
| 109 |
+
ATOM 99 1HG ARG A 7 8.617 5.307 -1.128 1.00 0.00 H
|
| 110 |
+
ATOM 100 2HG ARG A 7 8.725 3.998 -2.329 1.00 0.00 H
|
| 111 |
+
ATOM 101 1HD ARG A 7 10.599 5.069 -3.411 1.00 0.00 H
|
| 112 |
+
ATOM 102 2HD ARG A 7 10.429 6.507 -2.378 1.00 0.00 H
|
| 113 |
+
ATOM 103 HE ARG A 7 10.806 4.106 -0.831 1.00 0.00 H
|
| 114 |
+
ATOM 104 1HH1 ARG A 7 12.507 6.541 -2.738 1.00 0.00 H
|
| 115 |
+
ATOM 105 2HH1 ARG A 7 14.018 6.302 -1.890 1.00 0.00 H
|
| 116 |
+
ATOM 106 1HH2 ARG A 7 12.762 3.817 0.244 1.00 0.00 H
|
| 117 |
+
ATOM 107 2HH2 ARG A 7 14.161 4.765 -0.208 1.00 0.00 H
|
| 118 |
+
ATOM 108 N LEU A 8 5.491 4.357 -1.065 1.00 0.00 N
|
| 119 |
+
ATOM 109 CA LEU A 8 4.655 4.385 0.129 1.00 0.00 C
|
| 120 |
+
ATOM 110 C LEU A 8 5.503 4.255 1.390 1.00 0.00 C
|
| 121 |
+
ATOM 111 O LEU A 8 6.556 3.613 1.371 1.00 0.00 O
|
| 122 |
+
ATOM 112 CB LEU A 8 3.615 3.262 0.082 1.00 0.00 C
|
| 123 |
+
ATOM 113 CG LEU A 8 2.601 3.326 -1.061 1.00 0.00 C
|
| 124 |
+
ATOM 114 CD1 LEU A 8 1.784 2.039 -1.117 1.00 0.00 C
|
| 125 |
+
ATOM 115 CD2 LEU A 8 1.689 4.537 -0.900 1.00 0.00 C
|
| 126 |
+
ATOM 116 H LEU A 8 5.905 3.483 -1.355 1.00 0.00 H
|
| 127 |
+
ATOM 117 HA LEU A 8 4.134 5.341 0.164 1.00 0.00 H
|
| 128 |
+
ATOM 118 1HB LEU A 8 4.136 2.309 0.002 1.00 0.00 H
|
| 129 |
+
ATOM 119 2HB LEU A 8 3.054 3.269 1.016 1.00 0.00 H
|
| 130 |
+
ATOM 120 HG LEU A 8 3.129 3.405 -2.012 1.00 0.00 H
|
| 131 |
+
ATOM 121 1HD1 LEU A 8 1.066 2.099 -1.935 1.00 0.00 H
|
| 132 |
+
ATOM 122 2HD1 LEU A 8 2.450 1.192 -1.281 1.00 0.00 H
|
| 133 |
+
ATOM 123 3HD1 LEU A 8 1.251 1.906 -0.176 1.00 0.00 H
|
| 134 |
+
ATOM 124 1HD2 LEU A 8 0.974 4.566 -1.723 1.00 0.00 H
|
| 135 |
+
ATOM 125 2HD2 LEU A 8 1.151 4.464 0.045 1.00 0.00 H
|
| 136 |
+
ATOM 126 3HD2 LEU A 8 2.288 5.447 -0.907 1.00 0.00 H
|
| 137 |
+
ATOM 127 N THR A 9 5.020 5.111 2.423 1.00 0.00 N
|
| 138 |
+
ATOM 128 CA THR A 9 5.550 4.887 3.763 1.00 0.00 C
|
| 139 |
+
ATOM 129 C THR A 9 4.964 3.617 4.372 1.00 0.00 C
|
| 140 |
+
ATOM 130 O THR A 9 4.014 3.046 3.833 1.00 0.00 O
|
| 141 |
+
ATOM 131 CB THR A 9 5.258 6.085 4.687 1.00 0.00 C
|
| 142 |
+
ATOM 132 OG1 THR A 9 3.855 6.128 4.974 1.00 0.00 O
|
| 143 |
+
ATOM 133 CG2 THR A 9 5.672 7.398 4.031 1.00 0.00 C
|
| 144 |
+
ATOM 134 H THR A 9 4.345 5.848 2.278 1.00 0.00 H
|
| 145 |
+
ATOM 135 HA THR A 9 6.631 4.766 3.692 1.00 0.00 H
|
| 146 |
+
ATOM 136 HB THR A 9 5.809 5.968 5.620 1.00 0.00 H
|
| 147 |
+
ATOM 137 HG1 THR A 9 3.415 5.401 4.526 1.00 0.00 H
|
| 148 |
+
ATOM 138 1HG2 THR A 9 5.455 8.226 4.706 1.00 0.00 H
|
| 149 |
+
ATOM 139 2HG2 THR A 9 6.740 7.376 3.815 1.00 0.00 H
|
| 150 |
+
ATOM 140 3HG2 THR A 9 5.117 7.532 3.103 1.00 0.00 H
|
| 151 |
+
ATOM 141 N PHE A 10 5.389 3.176 5.567 1.00 0.00 N
|
| 152 |
+
ATOM 142 CA PHE A 10 4.839 2.029 6.279 1.00 0.00 C
|
| 153 |
+
ATOM 143 C PHE A 10 3.358 2.233 6.573 1.00 0.00 C
|
| 154 |
+
ATOM 144 O PHE A 10 2.544 1.338 6.337 1.00 0.00 O
|
| 155 |
+
ATOM 145 CB PHE A 10 5.605 1.786 7.583 1.00 0.00 C
|
| 156 |
+
ATOM 146 CG PHE A 10 5.176 0.544 8.317 1.00 0.00 C
|
| 157 |
+
ATOM 147 CD1 PHE A 10 4.297 0.624 9.390 1.00 0.00 C
|
| 158 |
+
ATOM 148 CD2 PHE A 10 5.651 -0.703 7.934 1.00 0.00 C
|
| 159 |
+
ATOM 149 CE1 PHE A 10 3.897 -0.523 10.072 1.00 0.00 C
|
| 160 |
+
ATOM 150 CE2 PHE A 10 5.256 -1.854 8.610 1.00 0.00 C
|
| 161 |
+
ATOM 151 CZ PHE A 10 4.380 -1.762 9.679 1.00 0.00 C
|
| 162 |
+
ATOM 152 H PHE A 10 6.149 3.695 5.983 1.00 0.00 H
|
| 163 |
+
ATOM 153 HA PHE A 10 4.942 1.147 5.646 1.00 0.00 H
|
| 164 |
+
ATOM 154 1HB PHE A 10 6.670 1.704 7.369 1.00 0.00 H
|
| 165 |
+
ATOM 155 2HB PHE A 10 5.470 2.638 8.248 1.00 0.00 H
|
| 166 |
+
ATOM 156 HD1 PHE A 10 3.919 1.599 9.697 1.00 0.00 H
|
| 167 |
+
ATOM 157 HD2 PHE A 10 6.341 -0.775 7.093 1.00 0.00 H
|
| 168 |
+
ATOM 158 HE1 PHE A 10 3.206 -0.444 10.911 1.00 0.00 H
|
| 169 |
+
ATOM 159 HE2 PHE A 10 5.636 -2.827 8.300 1.00 0.00 H
|
| 170 |
+
ATOM 160 HZ PHE A 10 4.073 -2.661 10.211 1.00 0.00 H
|
| 171 |
+
ATOM 161 N ALA A 11 2.967 3.250 7.157 1.00 0.00 N
|
| 172 |
+
ATOM 162 CA ALA A 11 1.569 3.576 7.427 1.00 0.00 C
|
| 173 |
+
ATOM 163 C ALA A 11 0.744 3.554 6.144 1.00 0.00 C
|
| 174 |
+
ATOM 164 O ALA A 11 -0.399 3.090 6.141 1.00 0.00 O
|
| 175 |
+
ATOM 165 CB ALA A 11 1.462 4.941 8.102 1.00 0.00 C
|
| 176 |
+
ATOM 166 H ALA A 11 3.688 3.888 7.461 1.00 0.00 H
|
| 177 |
+
ATOM 167 HA ALA A 11 1.168 2.817 8.099 1.00 0.00 H
|
| 178 |
+
ATOM 168 1HB ALA A 11 0.414 5.170 8.297 1.00 0.00 H
|
| 179 |
+
ATOM 169 2HB ALA A 11 2.011 4.925 9.044 1.00 0.00 H
|
| 180 |
+
ATOM 170 3HB ALA A 11 1.884 5.703 7.449 1.00 0.00 H
|
| 181 |
+
ATOM 171 N GLU A 12 1.356 3.999 5.142 1.00 0.00 N
|
| 182 |
+
ATOM 172 CA GLU A 12 0.719 4.051 3.830 1.00 0.00 C
|
| 183 |
+
ATOM 173 C GLU A 12 0.490 2.650 3.271 1.00 0.00 C
|
| 184 |
+
ATOM 174 O GLU A 12 -0.515 2.399 2.603 1.00 0.00 O
|
| 185 |
+
ATOM 175 CB GLU A 12 1.565 4.874 2.855 1.00 0.00 C
|
| 186 |
+
ATOM 176 CG GLU A 12 1.588 6.364 3.166 1.00 0.00 C
|
| 187 |
+
ATOM 177 CD GLU A 12 2.596 7.136 2.330 1.00 0.00 C
|
| 188 |
+
ATOM 178 OE1 GLU A 12 2.313 8.297 1.958 1.00 0.00 O
|
| 189 |
+
ATOM 179 OE2 GLU A 12 3.677 6.575 2.045 1.00 0.00 O
|
| 190 |
+
ATOM 180 H GLU A 12 2.306 4.328 5.241 1.00 0.00 H
|
| 191 |
+
ATOM 181 HA GLU A 12 -0.255 4.530 3.937 1.00 0.00 H
|
| 192 |
+
ATOM 182 1HB GLU A 12 2.592 4.509 2.866 1.00 0.00 H
|
| 193 |
+
ATOM 183 2HB GLU A 12 1.183 4.744 1.842 1.00 0.00 H
|
| 194 |
+
ATOM 184 1HG GLU A 12 0.596 6.778 2.986 1.00 0.00 H
|
| 195 |
+
ATOM 185 2HG GLU A 12 1.822 6.501 4.221 1.00 0.00 H
|
| 196 |
+
ATOM 186 N LEU A 13 1.278 1.836 3.489 1.00 0.00 N
|
| 197 |
+
ATOM 187 CA LEU A 13 1.146 0.447 3.064 1.00 0.00 C
|
| 198 |
+
ATOM 188 C LEU A 13 -0.090 -0.196 3.685 1.00 0.00 C
|
| 199 |
+
ATOM 189 O LEU A 13 -0.780 -0.982 3.032 1.00 0.00 O
|
| 200 |
+
ATOM 190 CB LEU A 13 2.396 -0.351 3.444 1.00 0.00 C
|
| 201 |
+
ATOM 191 CG LEU A 13 3.688 0.024 2.716 1.00 0.00 C
|
| 202 |
+
ATOM 192 CD1 LEU A 13 4.868 -0.748 3.298 1.00 0.00 C
|
| 203 |
+
ATOM 193 CD2 LEU A 13 3.554 -0.241 1.220 1.00 0.00 C
|
| 204 |
+
ATOM 194 H LEU A 13 2.100 2.117 4.004 1.00 0.00 H
|
| 205 |
+
ATOM 195 HA LEU A 13 1.036 0.426 1.980 1.00 0.00 H
|
| 206 |
+
ATOM 196 1HB LEU A 13 2.576 -0.227 4.511 1.00 0.00 H
|
| 207 |
+
ATOM 197 2HB LEU A 13 2.207 -1.407 3.249 1.00 0.00 H
|
| 208 |
+
ATOM 198 HG LEU A 13 3.899 1.083 2.871 1.00 0.00 H
|
| 209 |
+
ATOM 199 1HD1 LEU A 13 5.780 -0.470 2.770 1.00 0.00 H
|
| 210 |
+
ATOM 200 2HD1 LEU A 13 4.974 -0.507 4.356 1.00 0.00 H
|
| 211 |
+
ATOM 201 3HD1 LEU A 13 4.694 -1.817 3.184 1.00 0.00 H
|
| 212 |
+
ATOM 202 1HD2 LEU A 13 4.482 0.032 0.717 1.00 0.00 H
|
| 213 |
+
ATOM 203 2HD2 LEU A 13 3.350 -1.299 1.055 1.00 0.00 H
|
| 214 |
+
ATOM 204 3HD2 LEU A 13 2.734 0.354 0.817 1.00 0.00 H
|
| 215 |
+
ATOM 205 N LEU A 14 -0.394 0.058 4.983 1.00 0.00 N
|
| 216 |
+
ATOM 206 CA LEU A 14 -1.511 -0.541 5.707 1.00 0.00 C
|
| 217 |
+
ATOM 207 C LEU A 14 -2.844 -0.100 5.110 1.00 0.00 C
|
| 218 |
+
ATOM 208 O LEU A 14 -3.815 -0.858 5.123 1.00 0.00 O
|
| 219 |
+
ATOM 209 CB LEU A 14 -1.452 -0.164 7.189 1.00 0.00 C
|
| 220 |
+
ATOM 210 CG LEU A 14 -0.259 -0.705 7.979 1.00 0.00 C
|
| 221 |
+
ATOM 211 CD1 LEU A 14 -0.243 -0.114 9.385 1.00 0.00 C
|
| 222 |
+
ATOM 212 CD2 LEU A 14 -0.300 -2.228 8.034 1.00 0.00 C
|
| 223 |
+
ATOM 213 H LEU A 14 0.209 0.711 5.462 1.00 0.00 H
|
| 224 |
+
ATOM 214 HA LEU A 14 -1.438 -1.625 5.620 1.00 0.00 H
|
| 225 |
+
ATOM 215 1HB LEU A 14 -1.431 0.922 7.271 1.00 0.00 H
|
| 226 |
+
ATOM 216 2HB LEU A 14 -2.357 -0.527 7.676 1.00 0.00 H
|
| 227 |
+
ATOM 217 HG LEU A 14 0.668 -0.394 7.497 1.00 0.00 H
|
| 228 |
+
ATOM 218 1HD1 LEU A 14 0.611 -0.508 9.936 1.00 0.00 H
|
| 229 |
+
ATOM 219 2HD1 LEU A 14 -0.164 0.971 9.323 1.00 0.00 H
|
| 230 |
+
ATOM 220 3HD1 LEU A 14 -1.163 -0.383 9.903 1.00 0.00 H
|
| 231 |
+
ATOM 221 1HD2 LEU A 14 0.557 -2.595 8.599 1.00 0.00 H
|
| 232 |
+
ATOM 222 2HD2 LEU A 14 -1.221 -2.550 8.521 1.00 0.00 H
|
| 233 |
+
ATOM 223 3HD2 LEU A 14 -0.266 -2.630 7.021 1.00 0.00 H
|
| 234 |
+
ATOM 224 N ARG A 15 -2.966 0.968 4.445 1.00 0.00 N
|
| 235 |
+
ATOM 225 CA ARG A 15 -4.200 1.526 3.902 1.00 0.00 C
|
| 236 |
+
ATOM 226 C ARG A 15 -4.137 1.619 2.381 1.00 0.00 C
|
| 237 |
+
ATOM 227 O ARG A 15 -5.093 2.049 1.736 1.00 0.00 O
|
| 238 |
+
ATOM 228 CB ARG A 15 -4.474 2.908 4.501 1.00 0.00 C
|
| 239 |
+
ATOM 229 CG ARG A 15 -4.675 2.898 6.008 1.00 0.00 C
|
| 240 |
+
ATOM 230 CD ARG A 15 -4.832 4.305 6.565 1.00 0.00 C
|
| 241 |
+
ATOM 231 NE ARG A 15 -3.547 4.990 6.671 1.00 0.00 N
|
| 242 |
+
ATOM 232 CZ ARG A 15 -2.942 5.296 7.816 1.00 0.00 C
|
| 243 |
+
ATOM 233 NH1 ARG A 15 -3.498 4.981 8.980 1.00 0.00 N
|
| 244 |
+
ATOM 234 NH2 ARG A 15 -1.774 5.920 7.796 1.00 0.00 N
|
| 245 |
+
ATOM 235 H ARG A 15 -2.096 1.459 4.294 1.00 0.00 H
|
| 246 |
+
ATOM 236 HA ARG A 15 -5.025 0.863 4.165 1.00 0.00 H
|
| 247 |
+
ATOM 237 1HB ARG A 15 -3.642 3.574 4.275 1.00 0.00 H
|
| 248 |
+
ATOM 238 2HB ARG A 15 -5.367 3.333 4.043 1.00 0.00 H
|
| 249 |
+
ATOM 239 1HG ARG A 15 -5.574 2.331 6.252 1.00 0.00 H
|
| 250 |
+
ATOM 240 2HG ARG A 15 -3.812 2.434 6.487 1.00 0.00 H
|
| 251 |
+
ATOM 241 1HD ARG A 15 -5.477 4.887 5.907 1.00 0.00 H
|
| 252 |
+
ATOM 242 2HD ARG A 15 -5.277 4.255 7.558 1.00 0.00 H
|
| 253 |
+
ATOM 243 HE ARG A 15 -3.081 5.252 5.812 1.00 0.00 H
|
| 254 |
+
ATOM 244 1HH1 ARG A 15 -4.389 4.505 9.002 1.00 0.00 H
|
| 255 |
+
ATOM 245 2HH1 ARG A 15 -3.031 5.218 9.843 1.00 0.00 H
|
| 256 |
+
ATOM 246 1HH2 ARG A 15 -1.345 6.162 6.913 1.00 0.00 H
|
| 257 |
+
ATOM 247 2HH2 ARG A 15 -1.312 6.154 8.662 1.00 0.00 H
|
| 258 |
+
TER
|
| 259 |
+
score 122.203
|
| 260 |
+
silent_score 122.203
|
| 261 |
+
time 0
|
| 262 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_100_190_0001.pdb
ADDED
|
@@ -0,0 +1,247 @@
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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 PRO A 1 C GLU A 15 1.31
|
| 11 |
+
ATOM 1 N PRO A 1 6.420 -1.447 -7.595 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA PRO A 1 4.990 -1.647 -7.839 1.00 0.00 C
|
| 13 |
+
ATOM 3 C PRO A 1 4.114 -1.036 -6.748 1.00 0.00 C
|
| 14 |
+
ATOM 4 O PRO A 1 4.433 -1.121 -5.562 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB PRO A 1 4.846 -3.170 -7.866 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG PRO A 1 6.243 -3.683 -8.012 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD PRO A 1 7.194 -2.612 -7.561 1.00 0.00 C
|
| 18 |
+
ATOM 8 HA PRO A 1 4.725 -1.212 -8.814 1.00 0.00 H
|
| 19 |
+
ATOM 9 1HB PRO A 1 4.363 -3.519 -6.941 1.00 0.00 H
|
| 20 |
+
ATOM 10 2HB PRO A 1 4.197 -3.472 -8.701 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HG PRO A 1 6.377 -4.596 -7.413 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HG PRO A 1 6.439 -3.958 -9.059 1.00 0.00 H
|
| 23 |
+
ATOM 13 1HD PRO A 1 7.541 -2.834 -6.541 1.00 0.00 H
|
| 24 |
+
ATOM 14 2HD PRO A 1 8.044 -2.559 -8.257 1.00 0.00 H
|
| 25 |
+
ATOM 15 N PRO A 2 3.021 -0.435 -7.249 1.00 0.00 N
|
| 26 |
+
ATOM 16 CA PRO A 2 2.145 0.231 -6.282 1.00 0.00 C
|
| 27 |
+
ATOM 17 C PRO A 2 1.616 -0.721 -5.212 1.00 0.00 C
|
| 28 |
+
ATOM 18 O PRO A 2 1.502 -1.925 -5.453 1.00 0.00 O
|
| 29 |
+
ATOM 19 CB PRO A 2 1.004 0.766 -7.150 1.00 0.00 C
|
| 30 |
+
ATOM 20 CG PRO A 2 1.098 -0.007 -8.425 1.00 0.00 C
|
| 31 |
+
ATOM 21 CD PRO A 2 2.482 -0.581 -8.533 1.00 0.00 C
|
| 32 |
+
ATOM 22 HA PRO A 2 2.694 1.056 -5.805 1.00 0.00 H
|
| 33 |
+
ATOM 23 1HB PRO A 2 0.041 0.619 -6.638 1.00 0.00 H
|
| 34 |
+
ATOM 24 2HB PRO A 2 1.124 1.849 -7.304 1.00 0.00 H
|
| 35 |
+
ATOM 25 1HG PRO A 2 0.345 -0.808 -8.440 1.00 0.00 H
|
| 36 |
+
ATOM 26 2HG PRO A 2 0.883 0.647 -9.283 1.00 0.00 H
|
| 37 |
+
ATOM 27 1HD PRO A 2 2.418 -1.642 -8.817 1.00 0.00 H
|
| 38 |
+
ATOM 28 2HD PRO A 2 3.058 -0.013 -9.279 1.00 0.00 H
|
| 39 |
+
ATOM 29 N LYS A 3 1.541 -0.150 -4.195 1.00 0.00 N
|
| 40 |
+
ATOM 30 CA LYS A 3 0.915 -0.872 -3.091 1.00 0.00 C
|
| 41 |
+
ATOM 31 C LYS A 3 -0.142 -0.014 -2.402 1.00 0.00 C
|
| 42 |
+
ATOM 32 O LYS A 3 -0.116 1.215 -2.506 1.00 0.00 O
|
| 43 |
+
ATOM 33 CB LYS A 3 1.969 -1.320 -2.077 1.00 0.00 C
|
| 44 |
+
ATOM 34 CG LYS A 3 2.962 -2.335 -2.624 1.00 0.00 C
|
| 45 |
+
ATOM 35 CD LYS A 3 3.945 -2.788 -1.552 1.00 0.00 C
|
| 46 |
+
ATOM 36 CE LYS A 3 4.951 -3.790 -2.103 1.00 0.00 C
|
| 47 |
+
ATOM 37 NZ LYS A 3 6.011 -4.118 -1.103 1.00 0.00 N
|
| 48 |
+
ATOM 38 H LYS A 3 1.876 0.790 -4.041 1.00 0.00 H
|
| 49 |
+
ATOM 39 HA LYS A 3 0.420 -1.757 -3.493 1.00 0.00 H
|
| 50 |
+
ATOM 40 1HB LYS A 3 2.530 -0.453 -1.727 1.00 0.00 H
|
| 51 |
+
ATOM 41 2HB LYS A 3 1.476 -1.762 -1.211 1.00 0.00 H
|
| 52 |
+
ATOM 42 1HG LYS A 3 2.423 -3.206 -3.000 1.00 0.00 H
|
| 53 |
+
ATOM 43 2HG LYS A 3 3.519 -1.891 -3.449 1.00 0.00 H
|
| 54 |
+
ATOM 44 1HD LYS A 3 4.484 -1.923 -1.163 1.00 0.00 H
|
| 55 |
+
ATOM 45 2HD LYS A 3 3.399 -3.253 -0.731 1.00 0.00 H
|
| 56 |
+
ATOM 46 1HE LYS A 3 4.435 -4.707 -2.383 1.00 0.00 H
|
| 57 |
+
ATOM 47 2HE LYS A 3 5.424 -3.378 -2.995 1.00 0.00 H
|
| 58 |
+
ATOM 48 1HZ LYS A 3 6.658 -4.783 -1.503 1.00 0.00 H
|
| 59 |
+
ATOM 49 2HZ LYS A 3 6.508 -3.275 -0.850 1.00 0.00 H
|
| 60 |
+
ATOM 50 3HZ LYS A 3 5.585 -4.518 -0.279 1.00 0.00 H
|
| 61 |
+
ATOM 51 N THR A 4 -1.197 -0.633 -1.753 1.00 0.00 N
|
| 62 |
+
ATOM 52 CA THR A 4 -2.282 -0.003 -1.008 1.00 0.00 C
|
| 63 |
+
ATOM 53 C THR A 4 -1.945 0.071 0.479 1.00 0.00 C
|
| 64 |
+
ATOM 54 O THR A 4 -1.408 -0.882 1.047 1.00 0.00 O
|
| 65 |
+
ATOM 55 CB THR A 4 -3.606 -0.765 -1.200 1.00 0.00 C
|
| 66 |
+
ATOM 56 OG1 THR A 4 -3.898 -0.859 -2.599 1.00 0.00 O
|
| 67 |
+
ATOM 57 CG2 THR A 4 -4.757 -0.050 -0.499 1.00 0.00 C
|
| 68 |
+
ATOM 58 H THR A 4 -1.173 -1.640 -1.830 1.00 0.00 H
|
| 69 |
+
ATOM 59 HA THR A 4 -2.414 1.012 -1.382 1.00 0.00 H
|
| 70 |
+
ATOM 60 HB THR A 4 -3.511 -1.769 -0.787 1.00 0.00 H
|
| 71 |
+
ATOM 61 HG1 THR A 4 -3.203 -0.426 -3.100 1.00 0.00 H
|
| 72 |
+
ATOM 62 1HG2 THR A 4 -5.679 -0.610 -0.651 1.00 0.00 H
|
| 73 |
+
ATOM 63 2HG2 THR A 4 -4.546 0.020 0.568 1.00 0.00 H
|
| 74 |
+
ATOM 64 3HG2 THR A 4 -4.869 0.951 -0.913 1.00 0.00 H
|
| 75 |
+
ATOM 65 N ASP A 5 -2.113 1.370 0.912 1.00 0.00 N
|
| 76 |
+
ATOM 66 CA ASP A 5 -1.821 1.403 2.342 1.00 0.00 C
|
| 77 |
+
ATOM 67 C ASP A 5 -3.038 0.976 3.161 1.00 0.00 C
|
| 78 |
+
ATOM 68 O ASP A 5 -4.048 0.545 2.602 1.00 0.00 O
|
| 79 |
+
ATOM 69 CB ASP A 5 -1.366 2.801 2.765 1.00 0.00 C
|
| 80 |
+
ATOM 70 CG ASP A 5 -2.438 3.859 2.567 1.00 0.00 C
|
| 81 |
+
ATOM 71 OD1 ASP A 5 -3.639 3.513 2.541 1.00 0.00 O
|
| 82 |
+
ATOM 72 OD2 ASP A 5 -2.078 5.048 2.432 1.00 0.00 O
|
| 83 |
+
ATOM 73 H ASP A 5 -2.381 2.224 0.445 1.00 0.00 H
|
| 84 |
+
ATOM 74 HA ASP A 5 -1.015 0.698 2.547 1.00 0.00 H
|
| 85 |
+
ATOM 75 1HB ASP A 5 -1.080 2.788 3.817 1.00 0.00 H
|
| 86 |
+
ATOM 76 2HB ASP A 5 -0.485 3.087 2.190 1.00 0.00 H
|
| 87 |
+
ATOM 77 N ASN A 6 -3.051 0.977 4.469 1.00 0.00 N
|
| 88 |
+
ATOM 78 CA ASN A 6 -4.037 0.398 5.375 1.00 0.00 C
|
| 89 |
+
ATOM 79 C ASN A 6 -5.353 1.169 5.338 1.00 0.00 C
|
| 90 |
+
ATOM 80 O ASN A 6 -6.343 0.745 5.937 1.00 0.00 O
|
| 91 |
+
ATOM 81 CB ASN A 6 -3.490 0.350 6.804 1.00 0.00 C
|
| 92 |
+
ATOM 82 CG ASN A 6 -2.401 -0.690 6.977 1.00 0.00 C
|
| 93 |
+
ATOM 83 OD1 ASN A 6 -2.290 -1.629 6.185 1.00 0.00 O
|
| 94 |
+
ATOM 84 ND2 ASN A 6 -1.589 -0.530 8.015 1.00 0.00 N
|
| 95 |
+
ATOM 85 H ASN A 6 -2.249 1.455 4.855 1.00 0.00 H
|
| 96 |
+
ATOM 86 HA ASN A 6 -4.250 -0.621 5.049 1.00 0.00 H
|
| 97 |
+
ATOM 87 1HB ASN A 6 -3.088 1.328 7.073 1.00 0.00 H
|
| 98 |
+
ATOM 88 2HB ASN A 6 -4.302 0.128 7.497 1.00 0.00 H
|
| 99 |
+
ATOM 89 1HD2 ASN A 6 -0.852 -1.186 8.179 1.00 0.00 H
|
| 100 |
+
ATOM 90 2HD2 ASN A 6 -1.714 0.246 8.633 1.00 0.00 H
|
| 101 |
+
ATOM 91 N ASN A 7 -5.230 2.209 4.582 1.00 0.00 N
|
| 102 |
+
ATOM 92 CA ASN A 7 -6.422 3.045 4.495 1.00 0.00 C
|
| 103 |
+
ATOM 93 C ASN A 7 -7.033 3.007 3.098 1.00 0.00 C
|
| 104 |
+
ATOM 94 O ASN A 7 -7.914 3.807 2.779 1.00 0.00 O
|
| 105 |
+
ATOM 95 CB ASN A 7 -6.097 4.487 4.894 1.00 0.00 C
|
| 106 |
+
ATOM 96 CG ASN A 7 -5.638 4.605 6.334 1.00 0.00 C
|
| 107 |
+
ATOM 97 OD1 ASN A 7 -4.438 4.671 6.612 1.00 0.00 O
|
| 108 |
+
ATOM 98 ND2 ASN A 7 -6.589 4.635 7.259 1.00 0.00 N
|
| 109 |
+
ATOM 99 H ASN A 7 -4.403 2.476 4.067 1.00 0.00 H
|
| 110 |
+
ATOM 100 HA ASN A 7 -7.171 2.653 5.185 1.00 0.00 H
|
| 111 |
+
ATOM 101 1HB ASN A 7 -5.314 4.877 4.243 1.00 0.00 H
|
| 112 |
+
ATOM 102 2HB ASN A 7 -6.980 5.111 4.755 1.00 0.00 H
|
| 113 |
+
ATOM 103 1HD2 ASN A 7 -6.344 4.712 8.226 1.00 0.00 H
|
| 114 |
+
ATOM 104 2HD2 ASN A 7 -7.550 4.581 6.990 1.00 0.00 H
|
| 115 |
+
ATOM 105 N GLY A 8 -6.375 2.221 2.372 1.00 0.00 N
|
| 116 |
+
ATOM 106 CA GLY A 8 -6.947 1.981 1.057 1.00 0.00 C
|
| 117 |
+
ATOM 107 C GLY A 8 -6.372 2.884 -0.018 1.00 0.00 C
|
| 118 |
+
ATOM 108 O GLY A 8 -6.920 2.974 -1.119 1.00 0.00 O
|
| 119 |
+
ATOM 109 H GLY A 8 -5.512 1.761 2.624 1.00 0.00 H
|
| 120 |
+
ATOM 110 1HA GLY A 8 -6.776 0.943 0.770 1.00 0.00 H
|
| 121 |
+
ATOM 111 2HA GLY A 8 -8.025 2.129 1.097 1.00 0.00 H
|
| 122 |
+
ATOM 112 N ARG A 9 -5.449 3.763 0.524 1.00 0.00 N
|
| 123 |
+
ATOM 113 CA ARG A 9 -4.780 4.645 -0.427 1.00 0.00 C
|
| 124 |
+
ATOM 114 C ARG A 9 -3.635 3.924 -1.131 1.00 0.00 C
|
| 125 |
+
ATOM 115 O ARG A 9 -2.955 3.091 -0.528 1.00 0.00 O
|
| 126 |
+
ATOM 116 CB ARG A 9 -4.256 5.898 0.278 1.00 0.00 C
|
| 127 |
+
ATOM 117 CG ARG A 9 -5.345 6.752 0.907 1.00 0.00 C
|
| 128 |
+
ATOM 118 CD ARG A 9 -4.781 8.028 1.516 1.00 0.00 C
|
| 129 |
+
ATOM 119 NE ARG A 9 -5.838 8.896 2.026 1.00 0.00 N
|
| 130 |
+
ATOM 120 CZ ARG A 9 -5.961 10.189 1.741 1.00 0.00 C
|
| 131 |
+
ATOM 121 NH1 ARG A 9 -5.090 10.792 0.940 1.00 0.00 N
|
| 132 |
+
ATOM 122 NH2 ARG A 9 -6.962 10.885 2.260 1.00 0.00 N
|
| 133 |
+
ATOM 123 H ARG A 9 -5.217 3.830 1.505 1.00 0.00 H
|
| 134 |
+
ATOM 124 HA ARG A 9 -5.503 4.949 -1.185 1.00 0.00 H
|
| 135 |
+
ATOM 125 1HB ARG A 9 -3.557 5.609 1.062 1.00 0.00 H
|
| 136 |
+
ATOM 126 2HB ARG A 9 -3.710 6.516 -0.435 1.00 0.00 H
|
| 137 |
+
ATOM 127 1HG ARG A 9 -6.075 7.030 0.146 1.00 0.00 H
|
| 138 |
+
ATOM 128 2HG ARG A 9 -5.841 6.186 1.696 1.00 0.00 H
|
| 139 |
+
ATOM 129 1HD ARG A 9 -4.118 7.774 2.342 1.00 0.00 H
|
| 140 |
+
ATOM 130 2HD ARG A 9 -4.223 8.577 0.758 1.00 0.00 H
|
| 141 |
+
ATOM 131 HE ARG A 9 -6.528 8.485 2.641 1.00 0.00 H
|
| 142 |
+
ATOM 132 1HH1 ARG A 9 -4.324 10.268 0.540 1.00 0.00 H
|
| 143 |
+
ATOM 133 2HH1 ARG A 9 -5.193 11.774 0.730 1.00 0.00 H
|
| 144 |
+
ATOM 134 1HH2 ARG A 9 -7.629 10.433 2.870 1.00 0.00 H
|
| 145 |
+
ATOM 135 2HH2 ARG A 9 -7.059 11.866 2.046 1.00 0.00 H
|
| 146 |
+
ATOM 136 N ILE A 10 -3.540 4.250 -2.288 1.00 0.00 N
|
| 147 |
+
ATOM 137 CA ILE A 10 -2.458 3.637 -3.051 1.00 0.00 C
|
| 148 |
+
ATOM 138 C ILE A 10 -1.181 4.457 -2.884 1.00 0.00 C
|
| 149 |
+
ATOM 139 O ILE A 10 -1.199 5.682 -3.024 1.00 0.00 O
|
| 150 |
+
ATOM 140 CB ILE A 10 -2.822 3.509 -4.547 1.00 0.00 C
|
| 151 |
+
ATOM 141 CG1 ILE A 10 -4.066 2.630 -4.721 1.00 0.00 C
|
| 152 |
+
ATOM 142 CG2 ILE A 10 -1.641 2.950 -5.345 1.00 0.00 C
|
| 153 |
+
ATOM 143 CD1 ILE A 10 -4.624 2.620 -6.137 1.00 0.00 C
|
| 154 |
+
ATOM 144 H ILE A 10 -4.154 4.908 -2.746 1.00 0.00 H
|
| 155 |
+
ATOM 145 HA ILE A 10 -2.282 2.637 -2.658 1.00 0.00 H
|
| 156 |
+
ATOM 146 HB ILE A 10 -3.082 4.490 -4.943 1.00 0.00 H
|
| 157 |
+
ATOM 147 1HG1 ILE A 10 -3.828 1.604 -4.442 1.00 0.00 H
|
| 158 |
+
ATOM 148 2HG1 ILE A 10 -4.853 2.976 -4.050 1.00 0.00 H
|
| 159 |
+
ATOM 149 1HG2 ILE A 10 -1.918 2.867 -6.396 1.00 0.00 H
|
| 160 |
+
ATOM 150 2HG2 ILE A 10 -0.787 3.619 -5.247 1.00 0.00 H
|
| 161 |
+
ATOM 151 3HG2 ILE A 10 -1.376 1.965 -4.961 1.00 0.00 H
|
| 162 |
+
ATOM 152 1HD1 ILE A 10 -5.503 1.976 -6.177 1.00 0.00 H
|
| 163 |
+
ATOM 153 2HD1 ILE A 10 -4.904 3.634 -6.425 1.00 0.00 H
|
| 164 |
+
ATOM 154 3HD1 ILE A 10 -3.867 2.243 -6.823 1.00 0.00 H
|
| 165 |
+
ATOM 155 N GLU A 11 -0.191 3.824 -2.492 1.00 0.00 N
|
| 166 |
+
ATOM 156 CA GLU A 11 1.106 4.493 -2.463 1.00 0.00 C
|
| 167 |
+
ATOM 157 C GLU A 11 1.928 4.157 -3.704 1.00 0.00 C
|
| 168 |
+
ATOM 158 O GLU A 11 2.030 2.991 -4.090 1.00 0.00 O
|
| 169 |
+
ATOM 159 CB GLU A 11 1.881 4.112 -1.200 1.00 0.00 C
|
| 170 |
+
ATOM 160 CG GLU A 11 3.150 4.924 -0.988 1.00 0.00 C
|
| 171 |
+
ATOM 161 CD GLU A 11 3.925 4.513 0.254 1.00 0.00 C
|
| 172 |
+
ATOM 162 OE1 GLU A 11 4.996 5.103 0.525 1.00 0.00 O
|
| 173 |
+
ATOM 163 OE2 GLU A 11 3.458 3.593 0.962 1.00 0.00 O
|
| 174 |
+
ATOM 164 H GLU A 11 -0.255 2.861 -2.193 1.00 0.00 H
|
| 175 |
+
ATOM 165 HA GLU A 11 0.939 5.571 -2.456 1.00 0.00 H
|
| 176 |
+
ATOM 166 1HB GLU A 11 1.242 4.246 -0.327 1.00 0.00 H
|
| 177 |
+
ATOM 167 2HB GLU A 11 2.156 3.058 -1.246 1.00 0.00 H
|
| 178 |
+
ATOM 168 1HG GLU A 11 3.796 4.803 -1.858 1.00 0.00 H
|
| 179 |
+
ATOM 169 2HG GLU A 11 2.886 5.978 -0.910 1.00 0.00 H
|
| 180 |
+
ATOM 170 N ILE A 12 2.489 5.204 -4.333 1.00 0.00 N
|
| 181 |
+
ATOM 171 CA ILE A 12 3.243 5.067 -5.574 1.00 0.00 C
|
| 182 |
+
ATOM 172 C ILE A 12 4.726 5.318 -5.307 1.00 0.00 C
|
| 183 |
+
ATOM 173 O ILE A 12 5.099 6.368 -4.779 1.00 0.00 O
|
| 184 |
+
ATOM 174 CB ILE A 12 2.724 6.033 -6.662 1.00 0.00 C
|
| 185 |
+
ATOM 175 CG1 ILE A 12 1.222 5.824 -6.888 1.00 0.00 C
|
| 186 |
+
ATOM 176 CG2 ILE A 12 3.505 5.849 -7.966 1.00 0.00 C
|
| 187 |
+
ATOM 177 CD1 ILE A 12 0.684 6.505 -8.140 1.00 0.00 C
|
| 188 |
+
ATOM 178 H ILE A 12 2.379 6.120 -3.923 1.00 0.00 H
|
| 189 |
+
ATOM 179 HA ILE A 12 3.124 4.048 -5.940 1.00 0.00 H
|
| 190 |
+
ATOM 180 HB ILE A 12 2.843 7.061 -6.322 1.00 0.00 H
|
| 191 |
+
ATOM 181 1HG1 ILE A 12 1.010 4.758 -6.963 1.00 0.00 H
|
| 192 |
+
ATOM 182 2HG1 ILE A 12 0.668 6.206 -6.030 1.00 0.00 H
|
| 193 |
+
ATOM 183 1HG2 ILE A 12 3.123 6.538 -8.719 1.00 0.00 H
|
| 194 |
+
ATOM 184 2HG2 ILE A 12 4.560 6.053 -7.790 1.00 0.00 H
|
| 195 |
+
ATOM 185 3HG2 ILE A 12 3.387 4.824 -8.319 1.00 0.00 H
|
| 196 |
+
ATOM 186 1HD1 ILE A 12 -0.385 6.311 -8.229 1.00 0.00 H
|
| 197 |
+
ATOM 187 2HD1 ILE A 12 0.853 7.580 -8.071 1.00 0.00 H
|
| 198 |
+
ATOM 188 3HD1 ILE A 12 1.198 6.113 -9.016 1.00 0.00 H
|
| 199 |
+
ATOM 189 N THR A 13 5.485 4.299 -5.470 1.00 0.00 N
|
| 200 |
+
ATOM 190 CA THR A 13 6.937 4.442 -5.435 1.00 0.00 C
|
| 201 |
+
ATOM 191 C THR A 13 7.574 3.787 -6.657 1.00 0.00 C
|
| 202 |
+
ATOM 192 O THR A 13 6.871 3.267 -7.527 1.00 0.00 O
|
| 203 |
+
ATOM 193 CB THR A 13 7.528 3.828 -4.153 1.00 0.00 C
|
| 204 |
+
ATOM 194 OG1 THR A 13 7.315 2.411 -4.166 1.00 0.00 O
|
| 205 |
+
ATOM 195 CG2 THR A 13 6.873 4.417 -2.908 1.00 0.00 C
|
| 206 |
+
ATOM 196 H THR A 13 5.084 3.385 -5.625 1.00 0.00 H
|
| 207 |
+
ATOM 197 HA THR A 13 7.180 5.505 -5.448 1.00 0.00 H
|
| 208 |
+
ATOM 198 HB THR A 13 8.599 4.027 -4.115 1.00 0.00 H
|
| 209 |
+
ATOM 199 HG1 THR A 13 6.852 2.165 -4.971 1.00 0.00 H
|
| 210 |
+
ATOM 200 1HG2 THR A 13 7.311 3.965 -2.018 1.00 0.00 H
|
| 211 |
+
ATOM 201 2HG2 THR A 13 7.037 5.494 -2.886 1.00 0.00 H
|
| 212 |
+
ATOM 202 3HG2 THR A 13 5.803 4.213 -2.929 1.00 0.00 H
|
| 213 |
+
ATOM 203 N GLU A 14 8.753 4.033 -7.044 1.00 0.00 N
|
| 214 |
+
ATOM 204 CA GLU A 14 9.439 3.440 -8.188 1.00 0.00 C
|
| 215 |
+
ATOM 205 C GLU A 14 9.294 1.920 -8.192 1.00 0.00 C
|
| 216 |
+
ATOM 206 O GLU A 14 9.475 1.277 -9.227 1.00 0.00 O
|
| 217 |
+
ATOM 207 CB GLU A 14 10.920 3.827 -8.189 1.00 0.00 C
|
| 218 |
+
ATOM 208 CG GLU A 14 11.189 5.224 -8.729 1.00 0.00 C
|
| 219 |
+
ATOM 209 CD GLU A 14 12.668 5.511 -8.939 1.00 0.00 C
|
| 220 |
+
ATOM 210 OE1 GLU A 14 13.006 6.587 -9.481 1.00 0.00 O
|
| 221 |
+
ATOM 211 OE2 GLU A 14 13.494 4.652 -8.558 1.00 0.00 O
|
| 222 |
+
ATOM 212 H GLU A 14 9.238 4.715 -6.479 1.00 0.00 H
|
| 223 |
+
ATOM 213 HA GLU A 14 8.980 3.820 -9.102 1.00 0.00 H
|
| 224 |
+
ATOM 214 1HB GLU A 14 11.311 3.774 -7.173 1.00 0.00 H
|
| 225 |
+
ATOM 215 2HB GLU A 14 11.482 3.115 -8.793 1.00 0.00 H
|
| 226 |
+
ATOM 216 1HG GLU A 14 10.672 5.340 -9.681 1.00 0.00 H
|
| 227 |
+
ATOM 217 2HG GLU A 14 10.780 5.956 -8.034 1.00 0.00 H
|
| 228 |
+
ATOM 218 N GLU A 15 8.785 1.343 -7.236 1.00 0.00 N
|
| 229 |
+
ATOM 219 CA GLU A 15 8.377 -0.053 -7.105 1.00 0.00 C
|
| 230 |
+
ATOM 220 C GLU A 15 6.915 -0.239 -7.500 1.00 0.00 C
|
| 231 |
+
ATOM 221 O GLU A 15 6.196 0.733 -7.730 1.00 0.00 O
|
| 232 |
+
ATOM 222 CB GLU A 15 8.602 -0.546 -5.674 1.00 0.00 C
|
| 233 |
+
ATOM 223 CG GLU A 15 10.064 -0.556 -5.249 1.00 0.00 C
|
| 234 |
+
ATOM 224 CD GLU A 15 10.295 -1.235 -3.909 1.00 0.00 C
|
| 235 |
+
ATOM 225 OE1 GLU A 15 11.004 -2.266 -3.865 1.00 0.00 O
|
| 236 |
+
ATOM 226 OE2 GLU A 15 9.762 -0.733 -2.894 1.00 0.00 O
|
| 237 |
+
ATOM 227 H GLU A 15 8.651 1.970 -6.455 1.00 0.00 H
|
| 238 |
+
ATOM 228 HA GLU A 15 8.985 -0.656 -7.781 1.00 0.00 H
|
| 239 |
+
ATOM 229 1HB GLU A 15 8.051 0.088 -4.980 1.00 0.00 H
|
| 240 |
+
ATOM 230 2HB GLU A 15 8.212 -1.559 -5.572 1.00 0.00 H
|
| 241 |
+
ATOM 231 1HG GLU A 15 10.649 -1.075 -6.008 1.00 0.00 H
|
| 242 |
+
ATOM 232 2HG GLU A 15 10.422 0.471 -5.193 1.00 0.00 H
|
| 243 |
+
TER
|
| 244 |
+
score 35.522
|
| 245 |
+
silent_score 35.522
|
| 246 |
+
time 0
|
| 247 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_100_192_0001.pdb
ADDED
|
@@ -0,0 +1,237 @@
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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 ALA A 15 1.26
|
| 11 |
+
ATOM 1 N ARG A 1 3.822 -7.389 -3.315 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ARG A 1 4.977 -7.976 -2.642 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ARG A 1 6.281 -7.457 -3.240 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ARG A 1 7.259 -7.237 -2.525 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ARG A 1 4.932 -9.503 -2.728 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG ARG A 1 6.064 -10.195 -1.987 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD ARG A 1 6.044 -11.701 -2.206 1.00 0.00 C
|
| 18 |
+
ATOM 8 NE ARG A 1 7.003 -12.110 -3.229 1.00 0.00 N
|
| 19 |
+
ATOM 9 CZ ARG A 1 7.996 -12.973 -3.036 1.00 0.00 C
|
| 20 |
+
ATOM 10 NH1 ARG A 1 8.182 -13.537 -1.848 1.00 0.00 N
|
| 21 |
+
ATOM 11 NH2 ARG A 1 8.811 -13.273 -4.037 1.00 0.00 N
|
| 22 |
+
ATOM 12 H ARG A 1 3.251 -7.972 -3.911 1.00 0.00 H
|
| 23 |
+
ATOM 13 HA ARG A 1 4.949 -7.686 -1.591 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HB ARG A 1 3.989 -9.863 -2.318 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HB ARG A 1 4.973 -9.810 -3.773 1.00 0.00 H
|
| 26 |
+
ATOM 16 1HG ARG A 1 7.020 -9.810 -2.342 1.00 0.00 H
|
| 27 |
+
ATOM 17 2HG ARG A 1 5.970 -10.003 -0.918 1.00 0.00 H
|
| 28 |
+
ATOM 18 1HD ARG A 1 6.298 -12.207 -1.275 1.00 0.00 H
|
| 29 |
+
ATOM 19 2HD ARG A 1 5.049 -12.009 -2.526 1.00 0.00 H
|
| 30 |
+
ATOM 20 HE ARG A 1 6.906 -11.708 -4.152 1.00 0.00 H
|
| 31 |
+
ATOM 21 1HH1 ARG A 1 7.566 -13.312 -1.080 1.00 0.00 H
|
| 32 |
+
ATOM 22 2HH1 ARG A 1 8.939 -14.191 -1.713 1.00 0.00 H
|
| 33 |
+
ATOM 23 1HH2 ARG A 1 8.677 -12.846 -4.943 1.00 0.00 H
|
| 34 |
+
ATOM 24 2HH2 ARG A 1 9.566 -13.927 -3.894 1.00 0.00 H
|
| 35 |
+
ATOM 25 N ARG A 2 6.363 -7.249 -4.487 1.00 0.00 N
|
| 36 |
+
ATOM 26 CA ARG A 2 7.605 -6.898 -5.168 1.00 0.00 C
|
| 37 |
+
ATOM 27 C ARG A 2 7.700 -5.393 -5.392 1.00 0.00 C
|
| 38 |
+
ATOM 28 O ARG A 2 8.735 -4.890 -5.835 1.00 0.00 O
|
| 39 |
+
ATOM 29 CB ARG A 2 7.712 -7.635 -6.506 1.00 0.00 C
|
| 40 |
+
ATOM 30 CG ARG A 2 7.867 -9.141 -6.369 1.00 0.00 C
|
| 41 |
+
ATOM 31 CD ARG A 2 7.975 -9.823 -7.725 1.00 0.00 C
|
| 42 |
+
ATOM 32 NE ARG A 2 8.031 -11.276 -7.596 1.00 0.00 N
|
| 43 |
+
ATOM 33 CZ ARG A 2 8.880 -12.063 -8.251 1.00 0.00 C
|
| 44 |
+
ATOM 34 NH1 ARG A 2 9.765 -11.550 -9.098 1.00 0.00 N
|
| 45 |
+
ATOM 35 NH2 ARG A 2 8.844 -13.373 -8.058 1.00 0.00 N
|
| 46 |
+
ATOM 36 H ARG A 2 5.513 -7.335 -5.026 1.00 0.00 H
|
| 47 |
+
ATOM 37 HA ARG A 2 8.442 -7.199 -4.537 1.00 0.00 H
|
| 48 |
+
ATOM 38 1HB ARG A 2 6.821 -7.439 -7.101 1.00 0.00 H
|
| 49 |
+
ATOM 39 2HB ARG A 2 8.568 -7.255 -7.063 1.00 0.00 H
|
| 50 |
+
ATOM 40 1HG ARG A 2 8.771 -9.364 -5.801 1.00 0.00 H
|
| 51 |
+
ATOM 41 2HG ARG A 2 7.001 -9.550 -5.848 1.00 0.00 H
|
| 52 |
+
ATOM 42 1HD ARG A 2 7.107 -9.566 -8.331 1.00 0.00 H
|
| 53 |
+
ATOM 43 2HD ARG A 2 8.881 -9.489 -8.229 1.00 0.00 H
|
| 54 |
+
ATOM 44 HE ARG A 2 7.377 -11.717 -6.963 1.00 0.00 H
|
| 55 |
+
ATOM 45 1HH1 ARG A 2 9.798 -10.552 -9.251 1.00 0.00 H
|
| 56 |
+
ATOM 46 2HH1 ARG A 2 10.404 -12.158 -9.589 1.00 0.00 H
|
| 57 |
+
ATOM 47 1HH2 ARG A 2 8.173 -13.771 -7.415 1.00 0.00 H
|
| 58 |
+
ATOM 48 2HH2 ARG A 2 9.486 -13.974 -8.553 1.00 0.00 H
|
| 59 |
+
ATOM 49 N SER A 3 6.787 -4.554 -5.109 1.00 0.00 N
|
| 60 |
+
ATOM 50 CA SER A 3 6.804 -3.156 -5.525 1.00 0.00 C
|
| 61 |
+
ATOM 51 C SER A 3 6.507 -2.226 -4.353 1.00 0.00 C
|
| 62 |
+
ATOM 52 O SER A 3 5.365 -2.140 -3.897 1.00 0.00 O
|
| 63 |
+
ATOM 53 CB SER A 3 5.791 -2.917 -6.645 1.00 0.00 C
|
| 64 |
+
ATOM 54 OG SER A 3 6.417 -2.990 -7.914 1.00 0.00 O
|
| 65 |
+
ATOM 55 H SER A 3 6.010 -4.895 -4.561 1.00 0.00 H
|
| 66 |
+
ATOM 56 HA SER A 3 7.800 -2.919 -5.900 1.00 0.00 H
|
| 67 |
+
ATOM 57 1HB SER A 3 4.997 -3.661 -6.583 1.00 0.00 H
|
| 68 |
+
ATOM 58 2HB SER A 3 5.332 -1.938 -6.517 1.00 0.00 H
|
| 69 |
+
ATOM 59 HG SER A 3 7.343 -3.176 -7.742 1.00 0.00 H
|
| 70 |
+
ATOM 60 N PRO A 4 7.607 -1.756 -3.688 1.00 0.00 N
|
| 71 |
+
ATOM 61 CA PRO A 4 7.351 -0.766 -2.640 1.00 0.00 C
|
| 72 |
+
ATOM 62 C PRO A 4 6.498 0.403 -3.128 1.00 0.00 C
|
| 73 |
+
ATOM 63 O PRO A 4 6.779 0.979 -4.182 1.00 0.00 O
|
| 74 |
+
ATOM 64 CB PRO A 4 8.754 -0.293 -2.251 1.00 0.00 C
|
| 75 |
+
ATOM 65 CG PRO A 4 9.681 -1.156 -3.044 1.00 0.00 C
|
| 76 |
+
ATOM 66 CD PRO A 4 8.874 -1.928 -4.047 1.00 0.00 C
|
| 77 |
+
ATOM 67 HA PRO A 4 6.855 -1.258 -1.791 1.00 0.00 H
|
| 78 |
+
ATOM 68 1HB PRO A 4 8.869 0.776 -2.485 1.00 0.00 H
|
| 79 |
+
ATOM 69 2HB PRO A 4 8.901 -0.402 -1.166 1.00 0.00 H
|
| 80 |
+
ATOM 70 1HG PRO A 4 10.436 -0.537 -3.550 1.00 0.00 H
|
| 81 |
+
ATOM 71 2HG PRO A 4 10.226 -1.841 -2.378 1.00 0.00 H
|
| 82 |
+
ATOM 72 1HD PRO A 4 9.050 -1.519 -5.053 1.00 0.00 H
|
| 83 |
+
ATOM 73 2HD PRO A 4 9.155 -2.991 -4.005 1.00 0.00 H
|
| 84 |
+
ATOM 74 N GLY A 5 5.216 0.334 -2.847 1.00 0.00 N
|
| 85 |
+
ATOM 75 CA GLY A 5 4.355 1.450 -3.205 1.00 0.00 C
|
| 86 |
+
ATOM 76 C GLY A 5 3.174 1.040 -4.065 1.00 0.00 C
|
| 87 |
+
ATOM 77 O GLY A 5 2.568 1.878 -4.736 1.00 0.00 O
|
| 88 |
+
ATOM 78 H GLY A 5 4.813 -0.471 -2.390 1.00 0.00 H
|
| 89 |
+
ATOM 79 1HA GLY A 5 3.979 1.925 -2.299 1.00 0.00 H
|
| 90 |
+
ATOM 80 2HA GLY A 5 4.935 2.199 -3.743 1.00 0.00 H
|
| 91 |
+
ATOM 81 N ALA A 6 3.002 -0.350 -4.148 1.00 0.00 N
|
| 92 |
+
ATOM 82 CA ALA A 6 1.934 -0.839 -5.017 1.00 0.00 C
|
| 93 |
+
ATOM 83 C ALA A 6 0.607 -0.162 -4.687 1.00 0.00 C
|
| 94 |
+
ATOM 84 O ALA A 6 0.326 0.136 -3.524 1.00 0.00 O
|
| 95 |
+
ATOM 85 CB ALA A 6 1.800 -2.355 -4.894 1.00 0.00 C
|
| 96 |
+
ATOM 86 H ALA A 6 3.571 -1.016 -3.645 1.00 0.00 H
|
| 97 |
+
ATOM 87 HA ALA A 6 2.194 -0.590 -6.046 1.00 0.00 H
|
| 98 |
+
ATOM 88 1HB ALA A 6 1.000 -2.704 -5.547 1.00 0.00 H
|
| 99 |
+
ATOM 89 2HB ALA A 6 2.738 -2.828 -5.184 1.00 0.00 H
|
| 100 |
+
ATOM 90 3HB ALA A 6 1.566 -2.617 -3.863 1.00 0.00 H
|
| 101 |
+
ATOM 91 N PRO A 7 0.095 0.419 -5.851 1.00 0.00 N
|
| 102 |
+
ATOM 92 CA PRO A 7 -1.219 1.038 -5.665 1.00 0.00 C
|
| 103 |
+
ATOM 93 C PRO A 7 -2.256 0.065 -5.108 1.00 0.00 C
|
| 104 |
+
ATOM 94 O PRO A 7 -2.033 -1.148 -5.110 1.00 0.00 O
|
| 105 |
+
ATOM 95 CB PRO A 7 -1.598 1.490 -7.078 1.00 0.00 C
|
| 106 |
+
ATOM 96 CG PRO A 7 -0.762 0.648 -7.986 1.00 0.00 C
|
| 107 |
+
ATOM 97 CD PRO A 7 0.438 0.168 -7.221 1.00 0.00 C
|
| 108 |
+
ATOM 98 HA PRO A 7 -1.120 1.902 -4.991 1.00 0.00 H
|
| 109 |
+
ATOM 99 1HB PRO A 7 -2.676 1.345 -7.243 1.00 0.00 H
|
| 110 |
+
ATOM 100 2HB PRO A 7 -1.396 2.565 -7.196 1.00 0.00 H
|
| 111 |
+
ATOM 101 1HG PRO A 7 -1.348 -0.204 -8.360 1.00 0.00 H
|
| 112 |
+
ATOM 102 2HG PRO A 7 -0.452 1.231 -8.866 1.00 0.00 H
|
| 113 |
+
ATOM 103 1HD PRO A 7 0.586 -0.906 -7.406 1.00 0.00 H
|
| 114 |
+
ATOM 104 2HD PRO A 7 1.324 0.741 -7.531 1.00 0.00 H
|
| 115 |
+
ATOM 105 N PRO A 8 -3.233 0.524 -4.520 1.00 0.00 N
|
| 116 |
+
ATOM 106 CA PRO A 8 -4.218 -0.314 -3.831 1.00 0.00 C
|
| 117 |
+
ATOM 107 C PRO A 8 -4.939 -1.273 -4.775 1.00 0.00 C
|
| 118 |
+
ATOM 108 O PRO A 8 -5.541 -2.252 -4.324 1.00 0.00 O
|
| 119 |
+
ATOM 109 CB PRO A 8 -5.194 0.705 -3.238 1.00 0.00 C
|
| 120 |
+
ATOM 110 CG PRO A 8 -4.980 1.950 -4.038 1.00 0.00 C
|
| 121 |
+
ATOM 111 CD PRO A 8 -3.564 1.958 -4.537 1.00 0.00 C
|
| 122 |
+
ATOM 112 HA PRO A 8 -3.715 -0.883 -3.035 1.00 0.00 H
|
| 123 |
+
ATOM 113 1HB PRO A 8 -6.224 0.327 -3.314 1.00 0.00 H
|
| 124 |
+
ATOM 114 2HB PRO A 8 -4.983 0.850 -2.168 1.00 0.00 H
|
| 125 |
+
ATOM 115 1HG PRO A 8 -5.687 1.987 -4.880 1.00 0.00 H
|
| 126 |
+
ATOM 116 2HG PRO A 8 -5.177 2.838 -3.419 1.00 0.00 H
|
| 127 |
+
ATOM 117 1HD PRO A 8 -3.535 2.381 -5.552 1.00 0.00 H
|
| 128 |
+
ATOM 118 2HD PRO A 8 -2.937 2.548 -3.852 1.00 0.00 H
|
| 129 |
+
ATOM 119 N TRP A 9 -5.103 -1.026 -6.130 1.00 0.00 N
|
| 130 |
+
ATOM 120 CA TRP A 9 -5.812 -1.896 -7.062 1.00 0.00 C
|
| 131 |
+
ATOM 121 C TRP A 9 -4.913 -3.032 -7.538 1.00 0.00 C
|
| 132 |
+
ATOM 122 O TRP A 9 -5.324 -3.856 -8.357 1.00 0.00 O
|
| 133 |
+
ATOM 123 CB TRP A 9 -6.322 -1.095 -8.264 1.00 0.00 C
|
| 134 |
+
ATOM 124 CG TRP A 9 -5.254 -0.323 -8.979 1.00 0.00 C
|
| 135 |
+
ATOM 125 CD1 TRP A 9 -4.401 -0.792 -9.939 1.00 0.00 C
|
| 136 |
+
ATOM 126 CD2 TRP A 9 -4.922 1.055 -8.786 1.00 0.00 C
|
| 137 |
+
ATOM 127 NE1 TRP A 9 -3.558 0.213 -10.355 1.00 0.00 N
|
| 138 |
+
ATOM 128 CE2 TRP A 9 -3.858 1.356 -9.664 1.00 0.00 C
|
| 139 |
+
ATOM 129 CE3 TRP A 9 -5.424 2.067 -7.956 1.00 0.00 C
|
| 140 |
+
ATOM 130 CZ2 TRP A 9 -3.284 2.628 -9.735 1.00 0.00 C
|
| 141 |
+
ATOM 131 CZ3 TRP A 9 -4.852 3.332 -8.028 1.00 0.00 C
|
| 142 |
+
ATOM 132 CH2 TRP A 9 -3.793 3.599 -8.912 1.00 0.00 C
|
| 143 |
+
ATOM 133 H TRP A 9 -4.690 -0.171 -6.473 1.00 0.00 H
|
| 144 |
+
ATOM 134 HA TRP A 9 -6.668 -2.331 -6.546 1.00 0.00 H
|
| 145 |
+
ATOM 135 1HB TRP A 9 -6.788 -1.771 -8.981 1.00 0.00 H
|
| 146 |
+
ATOM 136 2HB TRP A 9 -7.086 -0.391 -7.934 1.00 0.00 H
|
| 147 |
+
ATOM 137 HD1 TRP A 9 -4.391 -1.812 -10.318 1.00 0.00 H
|
| 148 |
+
ATOM 138 HE1 TRP A 9 -2.836 0.123 -11.055 1.00 0.00 H
|
| 149 |
+
ATOM 139 HE3 TRP A 9 -6.247 1.867 -7.271 1.00 0.00 H
|
| 150 |
+
ATOM 140 HZ2 TRP A 9 -2.463 2.856 -10.415 1.00 0.00 H
|
| 151 |
+
ATOM 141 HZ3 TRP A 9 -5.247 4.114 -7.379 1.00 0.00 H
|
| 152 |
+
ATOM 142 HH2 TRP A 9 -3.368 4.603 -8.941 1.00 0.00 H
|
| 153 |
+
ATOM 143 N GLU A 10 -3.784 -3.312 -7.135 1.00 0.00 N
|
| 154 |
+
ATOM 144 CA GLU A 10 -2.775 -4.263 -7.593 1.00 0.00 C
|
| 155 |
+
ATOM 145 C GLU A 10 -2.854 -5.571 -6.810 1.00 0.00 C
|
| 156 |
+
ATOM 146 O GLU A 10 -3.342 -5.594 -5.678 1.00 0.00 O
|
| 157 |
+
ATOM 147 CB GLU A 10 -1.373 -3.660 -7.470 1.00 0.00 C
|
| 158 |
+
ATOM 148 CG GLU A 10 -0.958 -2.821 -8.670 1.00 0.00 C
|
| 159 |
+
ATOM 149 CD GLU A 10 -0.161 -3.603 -9.702 1.00 0.00 C
|
| 160 |
+
ATOM 150 OE1 GLU A 10 -0.071 -3.153 -10.867 1.00 0.00 O
|
| 161 |
+
ATOM 151 OE2 GLU A 10 0.376 -4.674 -9.343 1.00 0.00 O
|
| 162 |
+
ATOM 152 H GLU A 10 -3.586 -2.733 -6.331 1.00 0.00 H
|
| 163 |
+
ATOM 153 HA GLU A 10 -2.965 -4.491 -8.642 1.00 0.00 H
|
| 164 |
+
ATOM 154 1HB GLU A 10 -1.324 -3.030 -6.581 1.00 0.00 H
|
| 165 |
+
ATOM 155 2HB GLU A 10 -0.643 -4.460 -7.345 1.00 0.00 H
|
| 166 |
+
ATOM 156 1HG GLU A 10 -1.852 -2.423 -9.149 1.00 0.00 H
|
| 167 |
+
ATOM 157 2HG GLU A 10 -0.360 -1.979 -8.322 1.00 0.00 H
|
| 168 |
+
ATOM 158 N THR A 11 -2.412 -6.477 -7.445 1.00 0.00 N
|
| 169 |
+
ATOM 159 CA THR A 11 -2.493 -7.838 -6.927 1.00 0.00 C
|
| 170 |
+
ATOM 160 C THR A 11 -1.481 -8.051 -5.805 1.00 0.00 C
|
| 171 |
+
ATOM 161 O THR A 11 -0.595 -7.220 -5.595 1.00 0.00 O
|
| 172 |
+
ATOM 162 CB THR A 11 -2.256 -8.875 -8.040 1.00 0.00 C
|
| 173 |
+
ATOM 163 OG1 THR A 11 -0.898 -8.783 -8.489 1.00 0.00 O
|
| 174 |
+
ATOM 164 CG2 THR A 11 -3.187 -8.634 -9.224 1.00 0.00 C
|
| 175 |
+
ATOM 165 H THR A 11 -1.979 -6.317 -8.343 1.00 0.00 H
|
| 176 |
+
ATOM 166 HA THR A 11 -3.493 -7.995 -6.522 1.00 0.00 H
|
| 177 |
+
ATOM 167 HB THR A 11 -2.436 -9.876 -7.649 1.00 0.00 H
|
| 178 |
+
ATOM 168 HG1 THR A 11 -0.444 -8.096 -7.995 1.00 0.00 H
|
| 179 |
+
ATOM 169 1HG2 THR A 11 -2.997 -9.381 -9.994 1.00 0.00 H
|
| 180 |
+
ATOM 170 2HG2 THR A 11 -4.223 -8.708 -8.893 1.00 0.00 H
|
| 181 |
+
ATOM 171 3HG2 THR A 11 -3.007 -7.640 -9.632 1.00 0.00 H
|
| 182 |
+
ATOM 172 N ALA A 12 -1.489 -9.144 -5.070 1.00 0.00 N
|
| 183 |
+
ATOM 173 CA ALA A 12 -0.645 -9.514 -3.937 1.00 0.00 C
|
| 184 |
+
ATOM 174 C ALA A 12 0.800 -9.730 -4.377 1.00 0.00 C
|
| 185 |
+
ATOM 175 O ALA A 12 1.735 -9.337 -3.674 1.00 0.00 O
|
| 186 |
+
ATOM 176 CB ALA A 12 -1.185 -10.770 -3.258 1.00 0.00 C
|
| 187 |
+
ATOM 177 H ALA A 12 -2.204 -9.786 -5.381 1.00 0.00 H
|
| 188 |
+
ATOM 178 HA ALA A 12 -0.660 -8.692 -3.221 1.00 0.00 H
|
| 189 |
+
ATOM 179 1HB ALA A 12 -0.545 -11.032 -2.416 1.00 0.00 H
|
| 190 |
+
ATOM 180 2HB ALA A 12 -2.197 -10.583 -2.900 1.00 0.00 H
|
| 191 |
+
ATOM 181 3HB ALA A 12 -1.199 -11.592 -3.972 1.00 0.00 H
|
| 192 |
+
ATOM 182 N GLU A 13 0.931 -10.345 -5.457 1.00 0.00 N
|
| 193 |
+
ATOM 183 CA GLU A 13 2.268 -10.629 -5.970 1.00 0.00 C
|
| 194 |
+
ATOM 184 C GLU A 13 3.039 -9.341 -6.243 1.00 0.00 C
|
| 195 |
+
ATOM 185 O GLU A 13 4.216 -9.230 -5.894 1.00 0.00 O
|
| 196 |
+
ATOM 186 CB GLU A 13 2.186 -11.473 -7.244 1.00 0.00 C
|
| 197 |
+
ATOM 187 CG GLU A 13 3.543 -11.808 -7.848 1.00 0.00 C
|
| 198 |
+
ATOM 188 CD GLU A 13 4.337 -12.807 -7.022 1.00 0.00 C
|
| 199 |
+
ATOM 189 OE1 GLU A 13 5.568 -12.917 -7.221 1.00 0.00 O
|
| 200 |
+
ATOM 190 OE2 GLU A 13 3.723 -13.486 -6.168 1.00 0.00 O
|
| 201 |
+
ATOM 191 H GLU A 13 0.126 -10.651 -5.985 1.00 0.00 H
|
| 202 |
+
ATOM 192 HA GLU A 13 2.816 -11.192 -5.214 1.00 0.00 H
|
| 203 |
+
ATOM 193 1HB GLU A 13 1.670 -12.408 -7.028 1.00 0.00 H
|
| 204 |
+
ATOM 194 2HB GLU A 13 1.601 -10.942 -7.995 1.00 0.00 H
|
| 205 |
+
ATOM 195 1HG GLU A 13 3.393 -12.221 -8.845 1.00 0.00 H
|
| 206 |
+
ATOM 196 2HG GLU A 13 4.121 -10.890 -7.948 1.00 0.00 H
|
| 207 |
+
ATOM 197 N VAL A 14 2.171 -8.497 -6.928 1.00 0.00 N
|
| 208 |
+
ATOM 198 CA VAL A 14 2.765 -7.213 -7.282 1.00 0.00 C
|
| 209 |
+
ATOM 199 C VAL A 14 3.057 -6.411 -6.015 1.00 0.00 C
|
| 210 |
+
ATOM 200 O VAL A 14 4.132 -5.824 -5.878 1.00 0.00 O
|
| 211 |
+
ATOM 201 CB VAL A 14 1.847 -6.403 -8.225 1.00 0.00 C
|
| 212 |
+
ATOM 202 CG1 VAL A 14 2.391 -4.990 -8.425 1.00 0.00 C
|
| 213 |
+
ATOM 203 CG2 VAL A 14 1.700 -7.117 -9.567 1.00 0.00 C
|
| 214 |
+
ATOM 204 H VAL A 14 1.214 -8.685 -7.189 1.00 0.00 H
|
| 215 |
+
ATOM 205 HA VAL A 14 3.706 -7.398 -7.802 1.00 0.00 H
|
| 216 |
+
ATOM 206 HB VAL A 14 0.865 -6.301 -7.762 1.00 0.00 H
|
| 217 |
+
ATOM 207 1HG1 VAL A 14 1.730 -4.436 -9.092 1.00 0.00 H
|
| 218 |
+
ATOM 208 2HG1 VAL A 14 2.444 -4.481 -7.463 1.00 0.00 H
|
| 219 |
+
ATOM 209 3HG1 VAL A 14 3.387 -5.042 -8.864 1.00 0.00 H
|
| 220 |
+
ATOM 210 1HG2 VAL A 14 1.050 -6.535 -10.220 1.00 0.00 H
|
| 221 |
+
ATOM 211 2HG2 VAL A 14 2.680 -7.224 -10.032 1.00 0.00 H
|
| 222 |
+
ATOM 212 3HG2 VAL A 14 1.264 -8.104 -9.408 1.00 0.00 H
|
| 223 |
+
ATOM 213 N ALA A 15 2.211 -6.413 -5.126 1.00 0.00 N
|
| 224 |
+
ATOM 214 CA ALA A 15 2.381 -5.674 -3.878 1.00 0.00 C
|
| 225 |
+
ATOM 215 C ALA A 15 3.603 -6.170 -3.109 1.00 0.00 C
|
| 226 |
+
ATOM 216 O ALA A 15 4.248 -5.406 -2.391 1.00 0.00 O
|
| 227 |
+
ATOM 217 CB ALA A 15 1.128 -5.793 -3.014 1.00 0.00 C
|
| 228 |
+
ATOM 218 H ALA A 15 1.367 -6.949 -5.270 1.00 0.00 H
|
| 229 |
+
ATOM 219 HA ALA A 15 2.541 -4.624 -4.125 1.00 0.00 H
|
| 230 |
+
ATOM 220 1HB ALA A 15 1.271 -5.237 -2.087 1.00 0.00 H
|
| 231 |
+
ATOM 221 2HB ALA A 15 0.273 -5.385 -3.554 1.00 0.00 H
|
| 232 |
+
ATOM 222 3HB ALA A 15 0.944 -6.841 -2.783 1.00 0.00 H
|
| 233 |
+
TER
|
| 234 |
+
score 100.336
|
| 235 |
+
silent_score 100.336
|
| 236 |
+
time 0
|
| 237 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_100_211_0001.pdb
ADDED
|
@@ -0,0 +1,237 @@
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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 ALA A 1 C ALA A 15 1.26
|
| 11 |
+
ATOM 1 N ALA A 1 1.468 -3.273 -1.696 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ALA A 1 1.754 -4.703 -1.603 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ALA A 1 3.206 -4.946 -1.202 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ALA A 1 3.544 -6.003 -0.670 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ALA A 1 1.449 -5.394 -2.930 1.00 0.00 C
|
| 16 |
+
ATOM 6 H ALA A 1 1.263 -2.870 -2.599 1.00 0.00 H
|
| 17 |
+
ATOM 7 HA ALA A 1 1.114 -5.127 -0.829 1.00 0.00 H
|
| 18 |
+
ATOM 8 1HB ALA A 1 1.667 -6.459 -2.844 1.00 0.00 H
|
| 19 |
+
ATOM 9 2HB ALA A 1 0.396 -5.258 -3.177 1.00 0.00 H
|
| 20 |
+
ATOM 10 3HB ALA A 1 2.065 -4.960 -3.716 1.00 0.00 H
|
| 21 |
+
ATOM 11 N LEU A 2 4.065 -4.059 -1.417 1.00 0.00 N
|
| 22 |
+
ATOM 12 CA LEU A 2 5.479 -4.220 -1.096 1.00 0.00 C
|
| 23 |
+
ATOM 13 C LEU A 2 5.695 -4.239 0.413 1.00 0.00 C
|
| 24 |
+
ATOM 14 O LEU A 2 6.575 -4.946 0.910 1.00 0.00 O
|
| 25 |
+
ATOM 15 CB LEU A 2 6.304 -3.096 -1.728 1.00 0.00 C
|
| 26 |
+
ATOM 16 CG LEU A 2 6.465 -3.145 -3.248 1.00 0.00 C
|
| 27 |
+
ATOM 17 CD1 LEU A 2 7.170 -1.888 -3.747 1.00 0.00 C
|
| 28 |
+
ATOM 18 CD2 LEU A 2 7.232 -4.396 -3.665 1.00 0.00 C
|
| 29 |
+
ATOM 19 H LEU A 2 3.750 -3.194 -1.833 1.00 0.00 H
|
| 30 |
+
ATOM 20 HA LEU A 2 5.819 -5.172 -1.502 1.00 0.00 H
|
| 31 |
+
ATOM 21 1HB LEU A 2 5.839 -2.143 -1.481 1.00 0.00 H
|
| 32 |
+
ATOM 22 2HB LEU A 2 7.304 -3.112 -1.294 1.00 0.00 H
|
| 33 |
+
ATOM 23 HG LEU A 2 5.481 -3.160 -3.718 1.00 0.00 H
|
| 34 |
+
ATOM 24 1HD1 LEU A 2 7.277 -1.937 -4.831 1.00 0.00 H
|
| 35 |
+
ATOM 25 2HD1 LEU A 2 6.581 -1.010 -3.481 1.00 0.00 H
|
| 36 |
+
ATOM 26 3HD1 LEU A 2 8.155 -1.817 -3.288 1.00 0.00 H
|
| 37 |
+
ATOM 27 1HD2 LEU A 2 7.336 -4.414 -4.750 1.00 0.00 H
|
| 38 |
+
ATOM 28 2HD2 LEU A 2 8.221 -4.387 -3.206 1.00 0.00 H
|
| 39 |
+
ATOM 29 3HD2 LEU A 2 6.688 -5.282 -3.338 1.00 0.00 H
|
| 40 |
+
ATOM 30 N VAL A 3 4.734 -3.624 0.945 1.00 0.00 N
|
| 41 |
+
ATOM 31 CA VAL A 3 4.942 -3.497 2.383 1.00 0.00 C
|
| 42 |
+
ATOM 32 C VAL A 3 3.931 -4.365 3.130 1.00 0.00 C
|
| 43 |
+
ATOM 33 O VAL A 3 4.255 -4.956 4.163 1.00 0.00 O
|
| 44 |
+
ATOM 34 CB VAL A 3 4.827 -2.027 2.846 1.00 0.00 C
|
| 45 |
+
ATOM 35 CG1 VAL A 3 5.201 -1.894 4.321 1.00 0.00 C
|
| 46 |
+
ATOM 36 CG2 VAL A 3 5.710 -1.127 1.984 1.00 0.00 C
|
| 47 |
+
ATOM 37 H VAL A 3 3.898 -3.235 0.533 1.00 0.00 H
|
| 48 |
+
ATOM 38 HA VAL A 3 5.947 -3.850 2.620 1.00 0.00 H
|
| 49 |
+
ATOM 39 HB VAL A 3 3.789 -1.707 2.754 1.00 0.00 H
|
| 50 |
+
ATOM 40 1HG1 VAL A 3 5.113 -0.851 4.626 1.00 0.00 H
|
| 51 |
+
ATOM 41 2HG1 VAL A 3 4.529 -2.506 4.923 1.00 0.00 H
|
| 52 |
+
ATOM 42 3HG1 VAL A 3 6.228 -2.228 4.468 1.00 0.00 H
|
| 53 |
+
ATOM 43 1HG2 VAL A 3 5.617 -0.095 2.322 1.00 0.00 H
|
| 54 |
+
ATOM 44 2HG2 VAL A 3 6.749 -1.446 2.071 1.00 0.00 H
|
| 55 |
+
ATOM 45 3HG2 VAL A 3 5.395 -1.197 0.943 1.00 0.00 H
|
| 56 |
+
ATOM 46 N ASN A 4 2.800 -4.462 2.580 1.00 0.00 N
|
| 57 |
+
ATOM 47 CA ASN A 4 1.705 -5.241 3.149 1.00 0.00 C
|
| 58 |
+
ATOM 48 C ASN A 4 0.806 -5.823 2.061 1.00 0.00 C
|
| 59 |
+
ATOM 49 O ASN A 4 -0.083 -5.138 1.552 1.00 0.00 O
|
| 60 |
+
ATOM 50 CB ASN A 4 0.883 -4.386 4.115 1.00 0.00 C
|
| 61 |
+
ATOM 51 CG ASN A 4 -0.044 -5.214 4.983 1.00 0.00 C
|
| 62 |
+
ATOM 52 OD1 ASN A 4 -0.405 -6.339 4.630 1.00 0.00 O
|
| 63 |
+
ATOM 53 ND2 ASN A 4 -0.436 -4.662 6.126 1.00 0.00 N
|
| 64 |
+
ATOM 54 H ASN A 4 2.656 -3.975 1.707 1.00 0.00 H
|
| 65 |
+
ATOM 55 HA ASN A 4 2.128 -6.081 3.702 1.00 0.00 H
|
| 66 |
+
ATOM 56 1HB ASN A 4 1.554 -3.818 4.760 1.00 0.00 H
|
| 67 |
+
ATOM 57 2HB ASN A 4 0.288 -3.669 3.550 1.00 0.00 H
|
| 68 |
+
ATOM 58 1HD2 ASN A 4 -1.048 -5.162 6.739 1.00 0.00 H
|
| 69 |
+
ATOM 59 2HD2 ASN A 4 -0.119 -3.747 6.373 1.00 0.00 H
|
| 70 |
+
ATOM 60 N PRO A 5 0.898 -6.973 1.754 1.00 0.00 N
|
| 71 |
+
ATOM 61 CA PRO A 5 0.199 -7.589 0.624 1.00 0.00 C
|
| 72 |
+
ATOM 62 C PRO A 5 -1.319 -7.574 0.789 1.00 0.00 C
|
| 73 |
+
ATOM 63 O PRO A 5 -2.051 -7.553 -0.203 1.00 0.00 O
|
| 74 |
+
ATOM 64 CB PRO A 5 0.734 -9.024 0.619 1.00 0.00 C
|
| 75 |
+
ATOM 65 CG PRO A 5 1.979 -8.970 1.444 1.00 0.00 C
|
| 76 |
+
ATOM 66 CD PRO A 5 1.887 -7.792 2.371 1.00 0.00 C
|
| 77 |
+
ATOM 67 HA PRO A 5 0.476 -7.065 -0.302 1.00 0.00 H
|
| 78 |
+
ATOM 68 1HB PRO A 5 -0.019 -9.708 1.037 1.00 0.00 H
|
| 79 |
+
ATOM 69 2HB PRO A 5 0.926 -9.350 -0.414 1.00 0.00 H
|
| 80 |
+
ATOM 70 1HG PRO A 5 2.097 -9.903 2.015 1.00 0.00 H
|
| 81 |
+
ATOM 71 2HG PRO A 5 2.862 -8.882 0.794 1.00 0.00 H
|
| 82 |
+
ATOM 72 1HD PRO A 5 1.569 -8.133 3.367 1.00 0.00 H
|
| 83 |
+
ATOM 73 2HD PRO A 5 2.865 -7.291 2.426 1.00 0.00 H
|
| 84 |
+
ATOM 74 N GLU A 6 -1.793 -7.539 1.893 1.00 0.00 N
|
| 85 |
+
ATOM 75 CA GLU A 6 -3.221 -7.569 2.196 1.00 0.00 C
|
| 86 |
+
ATOM 76 C GLU A 6 -3.880 -6.229 1.880 1.00 0.00 C
|
| 87 |
+
ATOM 77 O GLU A 6 -5.101 -6.152 1.732 1.00 0.00 O
|
| 88 |
+
ATOM 78 CB GLU A 6 -3.452 -7.936 3.664 1.00 0.00 C
|
| 89 |
+
ATOM 79 CG GLU A 6 -2.826 -6.958 4.648 1.00 0.00 C
|
| 90 |
+
ATOM 80 CD GLU A 6 -2.961 -7.397 6.098 1.00 0.00 C
|
| 91 |
+
ATOM 81 OE1 GLU A 6 -2.602 -6.613 7.005 1.00 0.00 O
|
| 92 |
+
ATOM 82 OE2 GLU A 6 -3.430 -8.534 6.328 1.00 0.00 O
|
| 93 |
+
ATOM 83 H GLU A 6 -1.130 -7.485 2.653 1.00 0.00 H
|
| 94 |
+
ATOM 84 HA GLU A 6 -3.692 -8.328 1.570 1.00 0.00 H
|
| 95 |
+
ATOM 85 1HB GLU A 6 -4.523 -7.981 3.864 1.00 0.00 H
|
| 96 |
+
ATOM 86 2HB GLU A 6 -3.041 -8.926 3.861 1.00 0.00 H
|
| 97 |
+
ATOM 87 1HG GLU A 6 -1.767 -6.850 4.413 1.00 0.00 H
|
| 98 |
+
ATOM 88 2HG GLU A 6 -3.298 -5.984 4.526 1.00 0.00 H
|
| 99 |
+
ATOM 89 N LEU A 7 -3.108 -5.298 1.660 1.00 0.00 N
|
| 100 |
+
ATOM 90 CA LEU A 7 -3.613 -3.951 1.416 1.00 0.00 C
|
| 101 |
+
ATOM 91 C LEU A 7 -3.557 -3.610 -0.069 1.00 0.00 C
|
| 102 |
+
ATOM 92 O LEU A 7 -4.054 -2.563 -0.489 1.00 0.00 O
|
| 103 |
+
ATOM 93 CB LEU A 7 -2.808 -2.925 2.218 1.00 0.00 C
|
| 104 |
+
ATOM 94 CG LEU A 7 -2.951 -2.990 3.739 1.00 0.00 C
|
| 105 |
+
ATOM 95 CD1 LEU A 7 -2.095 -1.913 4.399 1.00 0.00 C
|
| 106 |
+
ATOM 96 CD2 LEU A 7 -4.413 -2.842 4.146 1.00 0.00 C
|
| 107 |
+
ATOM 97 H LEU A 7 -2.111 -5.460 1.646 1.00 0.00 H
|
| 108 |
+
ATOM 98 HA LEU A 7 -4.653 -3.908 1.739 1.00 0.00 H
|
| 109 |
+
ATOM 99 1HB LEU A 7 -1.752 -3.053 1.985 1.00 0.00 H
|
| 110 |
+
ATOM 100 2HB LEU A 7 -3.109 -1.925 1.905 1.00 0.00 H
|
| 111 |
+
ATOM 101 HG LEU A 7 -2.579 -3.950 4.099 1.00 0.00 H
|
| 112 |
+
ATOM 102 1HD1 LEU A 7 -2.207 -1.972 5.482 1.00 0.00 H
|
| 113 |
+
ATOM 103 2HD1 LEU A 7 -1.049 -2.067 4.134 1.00 0.00 H
|
| 114 |
+
ATOM 104 3HD1 LEU A 7 -2.417 -0.931 4.054 1.00 0.00 H
|
| 115 |
+
ATOM 105 1HD2 LEU A 7 -4.495 -2.892 5.232 1.00 0.00 H
|
| 116 |
+
ATOM 106 2HD2 LEU A 7 -4.793 -1.882 3.797 1.00 0.00 H
|
| 117 |
+
ATOM 107 3HD2 LEU A 7 -4.998 -3.647 3.701 1.00 0.00 H
|
| 118 |
+
ATOM 108 N ALA A 8 -3.029 -4.421 -0.956 1.00 0.00 N
|
| 119 |
+
ATOM 109 CA ALA A 8 -2.768 -4.185 -2.374 1.00 0.00 C
|
| 120 |
+
ATOM 110 C ALA A 8 -4.071 -4.081 -3.161 1.00 0.00 C
|
| 121 |
+
ATOM 111 O ALA A 8 -4.183 -3.271 -4.084 1.00 0.00 O
|
| 122 |
+
ATOM 112 CB ALA A 8 -1.891 -5.296 -2.946 1.00 0.00 C
|
| 123 |
+
ATOM 113 H ALA A 8 -2.788 -5.316 -0.554 1.00 0.00 H
|
| 124 |
+
ATOM 114 HA ALA A 8 -2.241 -3.236 -2.468 1.00 0.00 H
|
| 125 |
+
ATOM 115 1HB ALA A 8 -1.706 -5.105 -4.003 1.00 0.00 H
|
| 126 |
+
ATOM 116 2HB ALA A 8 -0.942 -5.323 -2.410 1.00 0.00 H
|
| 127 |
+
ATOM 117 3HB ALA A 8 -2.398 -6.253 -2.834 1.00 0.00 H
|
| 128 |
+
ATOM 118 N GLU A 9 -4.995 -4.676 -2.736 1.00 0.00 N
|
| 129 |
+
ATOM 119 CA GLU A 9 -6.292 -4.655 -3.405 1.00 0.00 C
|
| 130 |
+
ATOM 120 C GLU A 9 -6.984 -3.307 -3.225 1.00 0.00 C
|
| 131 |
+
ATOM 121 O GLU A 9 -7.611 -2.796 -4.155 1.00 0.00 O
|
| 132 |
+
ATOM 122 CB GLU A 9 -7.187 -5.780 -2.880 1.00 0.00 C
|
| 133 |
+
ATOM 123 CG GLU A 9 -8.443 -6.005 -3.709 1.00 0.00 C
|
| 134 |
+
ATOM 124 CD GLU A 9 -9.280 -7.178 -3.224 1.00 0.00 C
|
| 135 |
+
ATOM 125 OE1 GLU A 9 -10.393 -7.390 -3.756 1.00 0.00 O
|
| 136 |
+
ATOM 126 OE2 GLU A 9 -8.819 -7.890 -2.304 1.00 0.00 O
|
| 137 |
+
ATOM 127 H GLU A 9 -4.888 -5.214 -1.888 1.00 0.00 H
|
| 138 |
+
ATOM 128 HA GLU A 9 -6.133 -4.807 -4.473 1.00 0.00 H
|
| 139 |
+
ATOM 129 1HB GLU A 9 -6.623 -6.713 -2.857 1.00 0.00 H
|
| 140 |
+
ATOM 130 2HB GLU A 9 -7.491 -5.556 -1.857 1.00 0.00 H
|
| 141 |
+
ATOM 131 1HG GLU A 9 -9.054 -5.103 -3.676 1.00 0.00 H
|
| 142 |
+
ATOM 132 2HG GLU A 9 -8.156 -6.178 -4.745 1.00 0.00 H
|
| 143 |
+
ATOM 133 N GLU A 10 -6.551 -2.532 -2.176 1.00 0.00 N
|
| 144 |
+
ATOM 134 CA GLU A 10 -7.224 -1.283 -1.831 1.00 0.00 C
|
| 145 |
+
ATOM 135 C GLU A 10 -6.395 -0.074 -2.257 1.00 0.00 C
|
| 146 |
+
ATOM 136 O GLU A 10 -6.942 0.926 -2.726 1.00 0.00 O
|
| 147 |
+
ATOM 137 CB GLU A 10 -7.508 -1.223 -0.328 1.00 0.00 C
|
| 148 |
+
ATOM 138 CG GLU A 10 -8.576 -2.204 0.135 1.00 0.00 C
|
| 149 |
+
ATOM 139 CD GLU A 10 -8.650 -2.339 1.648 1.00 0.00 C
|
| 150 |
+
ATOM 140 OE1 GLU A 10 -9.349 -3.253 2.142 1.00 0.00 O
|
| 151 |
+
ATOM 141 OE2 GLU A 10 -8.004 -1.525 2.344 1.00 0.00 O
|
| 152 |
+
ATOM 142 H GLU A 10 -5.754 -2.828 -1.631 1.00 0.00 H
|
| 153 |
+
ATOM 143 HA GLU A 10 -8.173 -1.242 -2.366 1.00 0.00 H
|
| 154 |
+
ATOM 144 1HB GLU A 10 -6.592 -1.432 0.224 1.00 0.00 H
|
| 155 |
+
ATOM 145 2HB GLU A 10 -7.830 -0.217 -0.058 1.00 0.00 H
|
| 156 |
+
ATOM 146 1HG GLU A 10 -9.546 -1.870 -0.233 1.00 0.00 H
|
| 157 |
+
ATOM 147 2HG GLU A 10 -8.370 -3.181 -0.300 1.00 0.00 H
|
| 158 |
+
ATOM 148 N PHE A 11 -5.136 -0.281 -2.408 1.00 0.00 N
|
| 159 |
+
ATOM 149 CA PHE A 11 -4.346 0.944 -2.457 1.00 0.00 C
|
| 160 |
+
ATOM 150 C PHE A 11 -3.308 0.875 -3.571 1.00 0.00 C
|
| 161 |
+
ATOM 151 O PHE A 11 -2.626 1.862 -3.853 1.00 0.00 O
|
| 162 |
+
ATOM 152 CB PHE A 11 -3.658 1.195 -1.112 1.00 0.00 C
|
| 163 |
+
ATOM 153 CG PHE A 11 -4.613 1.491 0.013 1.00 0.00 C
|
| 164 |
+
ATOM 154 CD1 PHE A 11 -5.118 2.772 0.196 1.00 0.00 C
|
| 165 |
+
ATOM 155 CD2 PHE A 11 -5.005 0.486 0.888 1.00 0.00 C
|
| 166 |
+
ATOM 156 CE1 PHE A 11 -6.002 3.048 1.236 1.00 0.00 C
|
| 167 |
+
ATOM 157 CE2 PHE A 11 -5.888 0.755 1.930 1.00 0.00 C
|
| 168 |
+
ATOM 158 CZ PHE A 11 -6.385 2.037 2.103 1.00 0.00 C
|
| 169 |
+
ATOM 159 H PHE A 11 -4.668 -1.172 -2.492 1.00 0.00 H
|
| 170 |
+
ATOM 160 HA PHE A 11 -5.015 1.779 -2.667 1.00 0.00 H
|
| 171 |
+
ATOM 161 1HB PHE A 11 -3.069 0.321 -0.836 1.00 0.00 H
|
| 172 |
+
ATOM 162 2HB PHE A 11 -2.972 2.036 -1.206 1.00 0.00 H
|
| 173 |
+
ATOM 163 HD1 PHE A 11 -4.815 3.566 -0.487 1.00 0.00 H
|
| 174 |
+
ATOM 164 HD2 PHE A 11 -4.614 -0.523 0.752 1.00 0.00 H
|
| 175 |
+
ATOM 165 HE1 PHE A 11 -6.391 4.058 1.366 1.00 0.00 H
|
| 176 |
+
ATOM 166 HE2 PHE A 11 -6.188 -0.042 2.610 1.00 0.00 H
|
| 177 |
+
ATOM 167 HZ PHE A 11 -7.074 2.250 2.919 1.00 0.00 H
|
| 178 |
+
ATOM 168 N GLY A 12 -3.263 -0.204 -4.265 1.00 0.00 N
|
| 179 |
+
ATOM 169 CA GLY A 12 -2.352 -0.341 -5.390 1.00 0.00 C
|
| 180 |
+
ATOM 170 C GLY A 12 -1.149 -1.212 -5.080 1.00 0.00 C
|
| 181 |
+
ATOM 171 O GLY A 12 -1.028 -1.741 -3.974 1.00 0.00 O
|
| 182 |
+
ATOM 172 H GLY A 12 -3.871 -0.975 -4.028 1.00 0.00 H
|
| 183 |
+
ATOM 173 1HA GLY A 12 -2.884 -0.770 -6.239 1.00 0.00 H
|
| 184 |
+
ATOM 174 2HA GLY A 12 -2.001 0.644 -5.695 1.00 0.00 H
|
| 185 |
+
ATOM 175 N PRO A 13 -0.413 -1.503 -5.988 1.00 0.00 N
|
| 186 |
+
ATOM 176 CA PRO A 13 0.644 -2.513 -5.895 1.00 0.00 C
|
| 187 |
+
ATOM 177 C PRO A 13 1.803 -2.074 -5.003 1.00 0.00 C
|
| 188 |
+
ATOM 178 O PRO A 13 2.530 -2.917 -4.470 1.00 0.00 O
|
| 189 |
+
ATOM 179 CB PRO A 13 1.103 -2.678 -7.345 1.00 0.00 C
|
| 190 |
+
ATOM 180 CG PRO A 13 0.407 -1.586 -8.093 1.00 0.00 C
|
| 191 |
+
ATOM 181 CD PRO A 13 -0.653 -1.001 -7.205 1.00 0.00 C
|
| 192 |
+
ATOM 182 HA PRO A 13 0.216 -3.451 -5.511 1.00 0.00 H
|
| 193 |
+
ATOM 183 1HB PRO A 13 2.198 -2.598 -7.404 1.00 0.00 H
|
| 194 |
+
ATOM 184 2HB PRO A 13 0.834 -3.679 -7.713 1.00 0.00 H
|
| 195 |
+
ATOM 185 1HG PRO A 13 1.129 -0.813 -8.395 1.00 0.00 H
|
| 196 |
+
ATOM 186 2HG PRO A 13 -0.039 -1.983 -9.017 1.00 0.00 H
|
| 197 |
+
ATOM 187 1HD PRO A 13 -0.561 0.095 -7.197 1.00 0.00 H
|
| 198 |
+
ATOM 188 2HD PRO A 13 -1.646 -1.305 -7.569 1.00 0.00 H
|
| 199 |
+
ATOM 189 N TRP A 14 1.976 -0.677 -5.101 1.00 0.00 N
|
| 200 |
+
ATOM 190 CA TRP A 14 3.084 -0.243 -4.256 1.00 0.00 C
|
| 201 |
+
ATOM 191 C TRP A 14 2.839 -0.622 -2.799 1.00 0.00 C
|
| 202 |
+
ATOM 192 O TRP A 14 3.776 -0.965 -2.074 1.00 0.00 O
|
| 203 |
+
ATOM 193 CB TRP A 14 3.291 1.270 -4.375 1.00 0.00 C
|
| 204 |
+
ATOM 194 CG TRP A 14 3.784 1.713 -5.720 1.00 0.00 C
|
| 205 |
+
ATOM 195 CD1 TRP A 14 3.025 2.078 -6.796 1.00 0.00 C
|
| 206 |
+
ATOM 196 CD2 TRP A 14 5.149 1.832 -6.133 1.00 0.00 C
|
| 207 |
+
ATOM 197 NE1 TRP A 14 3.836 2.418 -7.854 1.00 0.00 N
|
| 208 |
+
ATOM 198 CE2 TRP A 14 5.143 2.276 -7.473 1.00 0.00 C
|
| 209 |
+
ATOM 199 CE3 TRP A 14 6.378 1.608 -5.498 1.00 0.00 C
|
| 210 |
+
ATOM 200 CZ2 TRP A 14 6.320 2.500 -8.191 1.00 0.00 C
|
| 211 |
+
ATOM 201 CZ3 TRP A 14 7.548 1.831 -6.214 1.00 0.00 C
|
| 212 |
+
ATOM 202 CH2 TRP A 14 7.508 2.273 -7.546 1.00 0.00 C
|
| 213 |
+
ATOM 203 H TRP A 14 1.470 0.011 -5.640 1.00 0.00 H
|
| 214 |
+
ATOM 204 HA TRP A 14 3.991 -0.745 -4.591 1.00 0.00 H
|
| 215 |
+
ATOM 205 1HB TRP A 14 2.350 1.783 -4.173 1.00 0.00 H
|
| 216 |
+
ATOM 206 2HB TRP A 14 4.011 1.599 -3.625 1.00 0.00 H
|
| 217 |
+
ATOM 207 HD1 TRP A 14 1.937 2.097 -6.813 1.00 0.00 H
|
| 218 |
+
ATOM 208 HE1 TRP A 14 3.520 2.722 -8.764 1.00 0.00 H
|
| 219 |
+
ATOM 209 HE3 TRP A 14 6.415 1.268 -4.463 1.00 0.00 H
|
| 220 |
+
ATOM 210 HZ2 TRP A 14 6.311 2.844 -9.225 1.00 0.00 H
|
| 221 |
+
ATOM 211 HZ3 TRP A 14 8.501 1.653 -5.714 1.00 0.00 H
|
| 222 |
+
ATOM 212 HH2 TRP A 14 8.446 2.438 -8.077 1.00 0.00 H
|
| 223 |
+
ATOM 213 N ALA A 15 1.585 -0.553 -2.324 1.00 0.00 N
|
| 224 |
+
ATOM 214 CA ALA A 15 1.174 -0.958 -0.982 1.00 0.00 C
|
| 225 |
+
ATOM 215 C ALA A 15 1.443 -2.443 -0.752 1.00 0.00 C
|
| 226 |
+
ATOM 216 O ALA A 15 1.646 -2.879 0.381 1.00 0.00 O
|
| 227 |
+
ATOM 217 CB ALA A 15 -0.305 -0.649 -0.762 1.00 0.00 C
|
| 228 |
+
ATOM 218 H ALA A 15 0.892 -0.190 -2.962 1.00 0.00 H
|
| 229 |
+
ATOM 219 HA ALA A 15 1.764 -0.391 -0.262 1.00 0.00 H
|
| 230 |
+
ATOM 220 1HB ALA A 15 -0.596 -0.957 0.243 1.00 0.00 H
|
| 231 |
+
ATOM 221 2HB ALA A 15 -0.474 0.422 -0.877 1.00 0.00 H
|
| 232 |
+
ATOM 222 3HB ALA A 15 -0.902 -1.191 -1.494 1.00 0.00 H
|
| 233 |
+
TER
|
| 234 |
+
score 74.546
|
| 235 |
+
silent_score 74.546
|
| 236 |
+
time 0
|
| 237 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_100_225_0001.pdb
ADDED
|
@@ -0,0 +1,249 @@
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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 ALA A 15 1.28
|
| 11 |
+
ATOM 1 N GLU A 1 2.982 -0.046 -0.988 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLU A 1 3.070 0.834 -2.150 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLU A 1 3.782 0.145 -3.311 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLU A 1 4.835 -0.466 -3.131 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB GLU A 1 3.793 2.134 -1.787 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG GLU A 1 3.679 3.218 -2.849 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD GLU A 1 4.189 4.572 -2.381 1.00 0.00 C
|
| 18 |
+
ATOM 8 OE1 GLU A 1 5.296 4.981 -2.800 1.00 0.00 O
|
| 19 |
+
ATOM 9 OE2 GLU A 1 3.477 5.228 -1.589 1.00 0.00 O
|
| 20 |
+
ATOM 10 H GLU A 1 3.638 0.074 -0.230 1.00 0.00 H
|
| 21 |
+
ATOM 11 HA GLU A 1 2.059 1.078 -2.477 1.00 0.00 H
|
| 22 |
+
ATOM 12 1HB GLU A 1 3.388 2.528 -0.855 1.00 0.00 H
|
| 23 |
+
ATOM 13 2HB GLU A 1 4.851 1.928 -1.623 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HG GLU A 1 4.250 2.914 -3.726 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HG GLU A 1 2.635 3.314 -3.145 1.00 0.00 H
|
| 26 |
+
ATOM 16 N THR A 2 3.315 0.181 -4.483 1.00 0.00 N
|
| 27 |
+
ATOM 17 CA THR A 2 3.681 -0.576 -5.675 1.00 0.00 C
|
| 28 |
+
ATOM 18 C THR A 2 4.894 0.046 -6.360 1.00 0.00 C
|
| 29 |
+
ATOM 19 O THR A 2 4.844 1.197 -6.798 1.00 0.00 O
|
| 30 |
+
ATOM 20 CB THR A 2 2.508 -0.651 -6.670 1.00 0.00 C
|
| 31 |
+
ATOM 21 OG1 THR A 2 1.351 -1.164 -5.999 1.00 0.00 O
|
| 32 |
+
ATOM 22 CG2 THR A 2 2.844 -1.559 -7.848 1.00 0.00 C
|
| 33 |
+
ATOM 23 H THR A 2 2.572 0.862 -4.542 1.00 0.00 H
|
| 34 |
+
ATOM 24 HA THR A 2 3.940 -1.591 -5.374 1.00 0.00 H
|
| 35 |
+
ATOM 25 HB THR A 2 2.286 0.347 -7.047 1.00 0.00 H
|
| 36 |
+
ATOM 26 HG1 THR A 2 1.568 -1.345 -5.081 1.00 0.00 H
|
| 37 |
+
ATOM 27 1HG2 THR A 2 1.998 -1.593 -8.534 1.00 0.00 H
|
| 38 |
+
ATOM 28 2HG2 THR A 2 3.719 -1.170 -8.369 1.00 0.00 H
|
| 39 |
+
ATOM 29 3HG2 THR A 2 3.055 -2.564 -7.484 1.00 0.00 H
|
| 40 |
+
ATOM 30 N SER A 3 5.876 -0.039 -5.815 1.00 0.00 N
|
| 41 |
+
ATOM 31 CA SER A 3 7.080 0.320 -6.556 1.00 0.00 C
|
| 42 |
+
ATOM 32 C SER A 3 7.587 -0.854 -7.388 1.00 0.00 C
|
| 43 |
+
ATOM 33 O SER A 3 7.226 -2.004 -7.133 1.00 0.00 O
|
| 44 |
+
ATOM 34 CB SER A 3 8.178 0.791 -5.602 1.00 0.00 C
|
| 45 |
+
ATOM 35 OG SER A 3 7.867 2.067 -5.069 1.00 0.00 O
|
| 46 |
+
ATOM 36 H SER A 3 5.961 -0.346 -4.857 1.00 0.00 H
|
| 47 |
+
ATOM 37 HA SER A 3 6.837 1.137 -7.237 1.00 0.00 H
|
| 48 |
+
ATOM 38 1HB SER A 3 8.290 0.071 -4.792 1.00 0.00 H
|
| 49 |
+
ATOM 39 2HB SER A 3 9.127 0.835 -6.134 1.00 0.00 H
|
| 50 |
+
ATOM 40 HG SER A 3 7.023 2.316 -5.454 1.00 0.00 H
|
| 51 |
+
ATOM 41 N THR A 4 7.922 -0.863 -8.602 1.00 0.00 N
|
| 52 |
+
ATOM 42 CA THR A 4 8.465 -1.828 -9.552 1.00 0.00 C
|
| 53 |
+
ATOM 43 C THR A 4 9.511 -2.716 -8.884 1.00 0.00 C
|
| 54 |
+
ATOM 44 O THR A 4 9.785 -3.822 -9.353 1.00 0.00 O
|
| 55 |
+
ATOM 45 CB THR A 4 9.091 -1.122 -10.770 1.00 0.00 C
|
| 56 |
+
ATOM 46 OG1 THR A 4 9.842 0.013 -10.322 1.00 0.00 O
|
| 57 |
+
ATOM 47 CG2 THR A 4 8.016 -0.653 -11.745 1.00 0.00 C
|
| 58 |
+
ATOM 48 H THR A 4 7.731 0.079 -8.912 1.00 0.00 H
|
| 59 |
+
ATOM 49 HA THR A 4 7.651 -2.461 -9.905 1.00 0.00 H
|
| 60 |
+
ATOM 50 HB THR A 4 9.759 -1.811 -11.286 1.00 0.00 H
|
| 61 |
+
ATOM 51 HG1 THR A 4 9.785 0.076 -9.365 1.00 0.00 H
|
| 62 |
+
ATOM 52 1HG2 THR A 4 8.486 -0.159 -12.595 1.00 0.00 H
|
| 63 |
+
ATOM 53 2HG2 THR A 4 7.443 -1.511 -12.095 1.00 0.00 H
|
| 64 |
+
ATOM 54 3HG2 THR A 4 7.350 0.047 -11.242 1.00 0.00 H
|
| 65 |
+
ATOM 55 N VAL A 5 9.844 -2.332 -7.773 1.00 0.00 N
|
| 66 |
+
ATOM 56 CA VAL A 5 10.742 -3.085 -6.905 1.00 0.00 C
|
| 67 |
+
ATOM 57 C VAL A 5 9.929 -3.965 -5.958 1.00 0.00 C
|
| 68 |
+
ATOM 58 O VAL A 5 8.880 -3.549 -5.461 1.00 0.00 O
|
| 69 |
+
ATOM 59 CB VAL A 5 11.669 -2.148 -6.098 1.00 0.00 C
|
| 70 |
+
ATOM 60 CG1 VAL A 5 12.578 -2.954 -5.172 1.00 0.00 C
|
| 71 |
+
ATOM 61 CG2 VAL A 5 12.498 -1.277 -7.041 1.00 0.00 C
|
| 72 |
+
ATOM 62 H VAL A 5 9.474 -1.449 -7.451 1.00 0.00 H
|
| 73 |
+
ATOM 63 HA VAL A 5 11.367 -3.727 -7.527 1.00 0.00 H
|
| 74 |
+
ATOM 64 HB VAL A 5 11.058 -1.508 -5.461 1.00 0.00 H
|
| 75 |
+
ATOM 65 1HG1 VAL A 5 13.222 -2.275 -4.613 1.00 0.00 H
|
| 76 |
+
ATOM 66 2HG1 VAL A 5 11.969 -3.531 -4.476 1.00 0.00 H
|
| 77 |
+
ATOM 67 3HG1 VAL A 5 13.193 -3.631 -5.765 1.00 0.00 H
|
| 78 |
+
ATOM 68 1HG2 VAL A 5 13.145 -0.623 -6.457 1.00 0.00 H
|
| 79 |
+
ATOM 69 2HG2 VAL A 5 13.108 -1.913 -7.682 1.00 0.00 H
|
| 80 |
+
ATOM 70 3HG2 VAL A 5 11.832 -0.673 -7.658 1.00 0.00 H
|
| 81 |
+
ATOM 71 N THR A 6 10.229 -5.296 -5.678 1.00 0.00 N
|
| 82 |
+
ATOM 72 CA THR A 6 9.496 -6.165 -4.765 1.00 0.00 C
|
| 83 |
+
ATOM 73 C THR A 6 10.028 -6.027 -3.342 1.00 0.00 C
|
| 84 |
+
ATOM 74 O THR A 6 11.236 -6.115 -3.114 1.00 0.00 O
|
| 85 |
+
ATOM 75 CB THR A 6 9.580 -7.638 -5.207 1.00 0.00 C
|
| 86 |
+
ATOM 76 OG1 THR A 6 9.291 -7.728 -6.608 1.00 0.00 O
|
| 87 |
+
ATOM 77 CG2 THR A 6 8.585 -8.501 -4.438 1.00 0.00 C
|
| 88 |
+
ATOM 78 H THR A 6 11.033 -5.663 -6.168 1.00 0.00 H
|
| 89 |
+
ATOM 79 HA THR A 6 8.447 -5.866 -4.770 1.00 0.00 H
|
| 90 |
+
ATOM 80 HB THR A 6 10.586 -8.015 -5.026 1.00 0.00 H
|
| 91 |
+
ATOM 81 HG1 THR A 6 9.111 -6.851 -6.954 1.00 0.00 H
|
| 92 |
+
ATOM 82 1HG2 THR A 6 8.667 -9.535 -4.771 1.00 0.00 H
|
| 93 |
+
ATOM 83 2HG2 THR A 6 8.802 -8.444 -3.372 1.00 0.00 H
|
| 94 |
+
ATOM 84 3HG2 THR A 6 7.574 -8.141 -4.621 1.00 0.00 H
|
| 95 |
+
ATOM 85 N ARG A 7 9.257 -5.378 -2.584 1.00 0.00 N
|
| 96 |
+
ATOM 86 CA ARG A 7 9.609 -5.369 -1.168 1.00 0.00 C
|
| 97 |
+
ATOM 87 C ARG A 7 8.507 -6.004 -0.326 1.00 0.00 C
|
| 98 |
+
ATOM 88 O ARG A 7 7.334 -5.970 -0.701 1.00 0.00 O
|
| 99 |
+
ATOM 89 CB ARG A 7 9.876 -3.940 -0.689 1.00 0.00 C
|
| 100 |
+
ATOM 90 CG ARG A 7 8.624 -3.088 -0.562 1.00 0.00 C
|
| 101 |
+
ATOM 91 CD ARG A 7 8.946 -1.678 -0.087 1.00 0.00 C
|
| 102 |
+
ATOM 92 NE ARG A 7 7.740 -0.950 0.297 1.00 0.00 N
|
| 103 |
+
ATOM 93 CZ ARG A 7 7.731 0.230 0.910 1.00 0.00 C
|
| 104 |
+
ATOM 94 NH1 ARG A 7 8.868 0.842 1.222 1.00 0.00 N
|
| 105 |
+
ATOM 95 NH2 ARG A 7 6.576 0.804 1.213 1.00 0.00 N
|
| 106 |
+
ATOM 96 H ARG A 7 8.434 -4.878 -2.890 1.00 0.00 H
|
| 107 |
+
ATOM 97 HA ARG A 7 10.518 -5.956 -1.034 1.00 0.00 H
|
| 108 |
+
ATOM 98 1HB ARG A 7 10.366 -3.968 0.283 1.00 0.00 H
|
| 109 |
+
ATOM 99 2HB ARG A 7 10.554 -3.444 -1.384 1.00 0.00 H
|
| 110 |
+
ATOM 100 1HG ARG A 7 8.131 -3.018 -1.532 1.00 0.00 H
|
| 111 |
+
ATOM 101 2HG ARG A 7 7.944 -3.545 0.158 1.00 0.00 H
|
| 112 |
+
ATOM 102 1HD ARG A 7 9.607 -1.728 0.778 1.00 0.00 H
|
| 113 |
+
ATOM 103 2HD ARG A 7 9.438 -1.128 -0.888 1.00 0.00 H
|
| 114 |
+
ATOM 104 HE ARG A 7 6.847 -1.373 0.082 1.00 0.00 H
|
| 115 |
+
ATOM 105 1HH1 ARG A 7 9.753 0.411 0.994 1.00 0.00 H
|
| 116 |
+
ATOM 106 2HH1 ARG A 7 8.848 1.738 1.687 1.00 0.00 H
|
| 117 |
+
ATOM 107 1HH2 ARG A 7 5.706 0.345 0.978 1.00 0.00 H
|
| 118 |
+
ATOM 108 2HH2 ARG A 7 6.564 1.699 1.678 1.00 0.00 H
|
| 119 |
+
ATOM 109 N ALA A 8 8.990 -6.742 0.765 1.00 0.00 N
|
| 120 |
+
ATOM 110 CA ALA A 8 8.093 -7.388 1.720 1.00 0.00 C
|
| 121 |
+
ATOM 111 C ALA A 8 7.383 -6.356 2.592 1.00 0.00 C
|
| 122 |
+
ATOM 112 O ALA A 8 8.025 -5.473 3.167 1.00 0.00 O
|
| 123 |
+
ATOM 113 CB ALA A 8 8.866 -8.375 2.592 1.00 0.00 C
|
| 124 |
+
ATOM 114 H ALA A 8 9.988 -6.828 0.892 1.00 0.00 H
|
| 125 |
+
ATOM 115 HA ALA A 8 7.335 -7.933 1.157 1.00 0.00 H
|
| 126 |
+
ATOM 116 1HB ALA A 8 8.184 -8.848 3.298 1.00 0.00 H
|
| 127 |
+
ATOM 117 2HB ALA A 8 9.322 -9.138 1.961 1.00 0.00 H
|
| 128 |
+
ATOM 118 3HB ALA A 8 9.644 -7.845 3.139 1.00 0.00 H
|
| 129 |
+
ATOM 119 N VAL A 9 5.927 -6.401 2.538 1.00 0.00 N
|
| 130 |
+
ATOM 120 CA VAL A 9 5.148 -5.473 3.352 1.00 0.00 C
|
| 131 |
+
ATOM 121 C VAL A 9 4.630 -6.188 4.598 1.00 0.00 C
|
| 132 |
+
ATOM 122 O VAL A 9 4.090 -7.293 4.508 1.00 0.00 O
|
| 133 |
+
ATOM 123 CB VAL A 9 3.970 -4.871 2.554 1.00 0.00 C
|
| 134 |
+
ATOM 124 CG1 VAL A 9 3.211 -3.850 3.401 1.00 0.00 C
|
| 135 |
+
ATOM 125 CG2 VAL A 9 4.473 -4.230 1.262 1.00 0.00 C
|
| 136 |
+
ATOM 126 H VAL A 9 5.444 -7.063 1.948 1.00 0.00 H
|
| 137 |
+
ATOM 127 HA VAL A 9 5.799 -4.656 3.664 1.00 0.00 H
|
| 138 |
+
ATOM 128 HB VAL A 9 3.265 -5.666 2.310 1.00 0.00 H
|
| 139 |
+
ATOM 129 1HG1 VAL A 9 2.385 -3.438 2.821 1.00 0.00 H
|
| 140 |
+
ATOM 130 2HG1 VAL A 9 2.819 -4.337 4.294 1.00 0.00 H
|
| 141 |
+
ATOM 131 3HG1 VAL A 9 3.886 -3.045 3.692 1.00 0.00 H
|
| 142 |
+
ATOM 132 1HG2 VAL A 9 3.631 -3.812 0.712 1.00 0.00 H
|
| 143 |
+
ATOM 133 2HG2 VAL A 9 5.181 -3.436 1.501 1.00 0.00 H
|
| 144 |
+
ATOM 134 3HG2 VAL A 9 4.967 -4.985 0.650 1.00 0.00 H
|
| 145 |
+
ATOM 135 N PRO A 10 4.741 -5.612 5.611 1.00 0.00 N
|
| 146 |
+
ATOM 136 CA PRO A 10 4.182 -6.258 6.801 1.00 0.00 C
|
| 147 |
+
ATOM 137 C PRO A 10 2.660 -6.157 6.866 1.00 0.00 C
|
| 148 |
+
ATOM 138 O PRO A 10 2.060 -5.345 6.157 1.00 0.00 O
|
| 149 |
+
ATOM 139 CB PRO A 10 4.830 -5.490 7.956 1.00 0.00 C
|
| 150 |
+
ATOM 140 CG PRO A 10 5.803 -4.564 7.301 1.00 0.00 C
|
| 151 |
+
ATOM 141 CD PRO A 10 5.545 -4.569 5.822 1.00 0.00 C
|
| 152 |
+
ATOM 142 HA PRO A 10 4.485 -7.315 6.815 1.00 0.00 H
|
| 153 |
+
ATOM 143 1HB PRO A 10 4.060 -4.954 8.531 1.00 0.00 H
|
| 154 |
+
ATOM 144 2HB PRO A 10 5.317 -6.192 8.648 1.00 0.00 H
|
| 155 |
+
ATOM 145 1HG PRO A 10 5.694 -3.548 7.709 1.00 0.00 H
|
| 156 |
+
ATOM 146 2HG PRO A 10 6.834 -4.883 7.514 1.00 0.00 H
|
| 157 |
+
ATOM 147 1HD PRO A 10 5.049 -3.631 5.533 1.00 0.00 H
|
| 158 |
+
ATOM 148 2HD PRO A 10 6.497 -4.687 5.284 1.00 0.00 H
|
| 159 |
+
ATOM 149 N PRO A 11 2.043 -6.979 7.684 1.00 0.00 N
|
| 160 |
+
ATOM 150 CA PRO A 11 0.593 -7.191 7.681 1.00 0.00 C
|
| 161 |
+
ATOM 151 C PRO A 11 -0.186 -5.947 8.102 1.00 0.00 C
|
| 162 |
+
ATOM 152 O PRO A 11 -1.321 -5.747 7.660 1.00 0.00 O
|
| 163 |
+
ATOM 153 CB PRO A 11 0.400 -8.325 8.692 1.00 0.00 C
|
| 164 |
+
ATOM 154 CG PRO A 11 1.754 -8.540 9.287 1.00 0.00 C
|
| 165 |
+
ATOM 155 CD PRO A 11 2.749 -7.716 8.521 1.00 0.00 C
|
| 166 |
+
ATOM 156 HA PRO A 11 0.275 -7.505 6.676 1.00 0.00 H
|
| 167 |
+
ATOM 157 1HB PRO A 11 -0.350 -8.036 9.443 1.00 0.00 H
|
| 168 |
+
ATOM 158 2HB PRO A 11 0.016 -9.221 8.183 1.00 0.00 H
|
| 169 |
+
ATOM 159 1HG PRO A 11 1.752 -8.254 10.349 1.00 0.00 H
|
| 170 |
+
ATOM 160 2HG PRO A 11 2.022 -9.606 9.246 1.00 0.00 H
|
| 171 |
+
ATOM 161 1HD PRO A 11 3.308 -7.074 9.218 1.00 0.00 H
|
| 172 |
+
ATOM 162 2HD PRO A 11 3.433 -8.381 7.973 1.00 0.00 H
|
| 173 |
+
ATOM 163 N TRP A 12 0.378 -5.061 8.803 1.00 0.00 N
|
| 174 |
+
ATOM 164 CA TRP A 12 -0.398 -3.902 9.229 1.00 0.00 C
|
| 175 |
+
ATOM 165 C TRP A 12 -0.069 -2.682 8.374 1.00 0.00 C
|
| 176 |
+
ATOM 166 O TRP A 12 -0.654 -1.612 8.557 1.00 0.00 O
|
| 177 |
+
ATOM 167 CB TRP A 12 -0.135 -3.591 10.705 1.00 0.00 C
|
| 178 |
+
ATOM 168 CG TRP A 12 1.315 -3.626 11.086 1.00 0.00 C
|
| 179 |
+
ATOM 169 CD1 TRP A 12 2.035 -4.717 11.486 1.00 0.00 C
|
| 180 |
+
ATOM 170 CD2 TRP A 12 2.219 -2.517 11.108 1.00 0.00 C
|
| 181 |
+
ATOM 171 NE1 TRP A 12 3.335 -4.353 11.754 1.00 0.00 N
|
| 182 |
+
ATOM 172 CE2 TRP A 12 3.474 -3.010 11.530 1.00 0.00 C
|
| 183 |
+
ATOM 173 CE3 TRP A 12 2.090 -1.154 10.810 1.00 0.00 C
|
| 184 |
+
ATOM 174 CZ2 TRP A 12 4.593 -2.185 11.662 1.00 0.00 C
|
| 185 |
+
ATOM 175 CZ3 TRP A 12 3.206 -0.335 10.942 1.00 0.00 C
|
| 186 |
+
ATOM 176 CH2 TRP A 12 4.440 -0.856 11.364 1.00 0.00 C
|
| 187 |
+
ATOM 177 H TRP A 12 1.348 -5.131 9.076 1.00 0.00 H
|
| 188 |
+
ATOM 178 HA TRP A 12 -1.457 -4.130 9.105 1.00 0.00 H
|
| 189 |
+
ATOM 179 1HB TRP A 12 -0.524 -2.601 10.943 1.00 0.00 H
|
| 190 |
+
ATOM 180 2HB TRP A 12 -0.666 -4.310 11.328 1.00 0.00 H
|
| 191 |
+
ATOM 181 HD1 TRP A 12 1.637 -5.726 11.579 1.00 0.00 H
|
| 192 |
+
ATOM 182 HE1 TRP A 12 4.068 -4.974 12.066 1.00 0.00 H
|
| 193 |
+
ATOM 183 HE3 TRP A 12 1.136 -0.745 10.479 1.00 0.00 H
|
| 194 |
+
ATOM 184 HZ2 TRP A 12 5.560 -2.568 11.987 1.00 0.00 H
|
| 195 |
+
ATOM 185 HZ3 TRP A 12 3.099 0.725 10.710 1.00 0.00 H
|
| 196 |
+
ATOM 186 HH2 TRP A 12 5.294 -0.185 11.456 1.00 0.00 H
|
| 197 |
+
ATOM 187 N TRP A 13 0.695 -2.764 7.302 1.00 0.00 N
|
| 198 |
+
ATOM 188 CA TRP A 13 1.052 -1.675 6.399 1.00 0.00 C
|
| 199 |
+
ATOM 189 C TRP A 13 0.610 -1.984 4.973 1.00 0.00 C
|
| 200 |
+
ATOM 190 O TRP A 13 0.418 -3.148 4.614 1.00 0.00 O
|
| 201 |
+
ATOM 191 CB TRP A 13 2.561 -1.419 6.435 1.00 0.00 C
|
| 202 |
+
ATOM 192 CG TRP A 13 3.374 -2.474 5.748 1.00 0.00 C
|
| 203 |
+
ATOM 193 CD1 TRP A 13 3.168 -3.826 5.781 1.00 0.00 C
|
| 204 |
+
ATOM 194 CD2 TRP A 13 4.529 -2.265 4.929 1.00 0.00 C
|
| 205 |
+
ATOM 195 NE1 TRP A 13 4.124 -4.469 5.030 1.00 0.00 N
|
| 206 |
+
ATOM 196 CE2 TRP A 13 4.971 -3.535 4.497 1.00 0.00 C
|
| 207 |
+
ATOM 197 CE3 TRP A 13 5.233 -1.125 4.518 1.00 0.00 C
|
| 208 |
+
ATOM 198 CZ2 TRP A 13 6.087 -3.696 3.673 1.00 0.00 C
|
| 209 |
+
ATOM 199 CZ3 TRP A 13 6.343 -1.288 3.697 1.00 0.00 C
|
| 210 |
+
ATOM 200 CH2 TRP A 13 6.758 -2.565 3.285 1.00 0.00 C
|
| 211 |
+
ATOM 201 H TRP A 13 1.051 -3.691 7.119 1.00 0.00 H
|
| 212 |
+
ATOM 202 HA TRP A 13 0.538 -0.771 6.727 1.00 0.00 H
|
| 213 |
+
ATOM 203 1HB TRP A 13 2.779 -0.462 5.961 1.00 0.00 H
|
| 214 |
+
ATOM 204 2HB TRP A 13 2.895 -1.355 7.471 1.00 0.00 H
|
| 215 |
+
ATOM 205 HD1 TRP A 13 2.364 -4.320 6.323 1.00 0.00 H
|
| 216 |
+
ATOM 206 HE1 TRP A 13 4.192 -5.467 4.894 1.00 0.00 H
|
| 217 |
+
ATOM 207 HE3 TRP A 13 4.915 -0.132 4.833 1.00 0.00 H
|
| 218 |
+
ATOM 208 HZ2 TRP A 13 6.424 -4.678 3.340 1.00 0.00 H
|
| 219 |
+
ATOM 209 HZ3 TRP A 13 6.885 -0.397 3.380 1.00 0.00 H
|
| 220 |
+
ATOM 210 HH2 TRP A 13 7.634 -2.656 2.643 1.00 0.00 H
|
| 221 |
+
ATOM 211 N THR A 14 0.347 -0.997 4.246 1.00 0.00 N
|
| 222 |
+
ATOM 212 CA THR A 14 -0.089 -1.046 2.855 1.00 0.00 C
|
| 223 |
+
ATOM 213 C THR A 14 1.106 -0.966 1.910 1.00 0.00 C
|
| 224 |
+
ATOM 214 O THR A 14 2.049 -0.210 2.157 1.00 0.00 O
|
| 225 |
+
ATOM 215 CB THR A 14 -1.076 0.093 2.538 1.00 0.00 C
|
| 226 |
+
ATOM 216 OG1 THR A 14 -0.865 1.170 3.460 1.00 0.00 O
|
| 227 |
+
ATOM 217 CG2 THR A 14 -2.520 -0.383 2.652 1.00 0.00 C
|
| 228 |
+
ATOM 218 H THR A 14 0.457 -0.099 4.696 1.00 0.00 H
|
| 229 |
+
ATOM 219 HA THR A 14 -0.597 -1.995 2.685 1.00 0.00 H
|
| 230 |
+
ATOM 220 HB THR A 14 -0.903 0.453 1.524 1.00 0.00 H
|
| 231 |
+
ATOM 221 HG1 THR A 14 -0.157 0.938 4.066 1.00 0.00 H
|
| 232 |
+
ATOM 222 1HG2 THR A 14 -3.194 0.442 2.422 1.00 0.00 H
|
| 233 |
+
ATOM 223 2HG2 THR A 14 -2.691 -1.198 1.949 1.00 0.00 H
|
| 234 |
+
ATOM 224 3HG2 THR A 14 -2.708 -0.733 3.666 1.00 0.00 H
|
| 235 |
+
ATOM 225 N ALA A 15 1.157 -2.008 1.106 1.00 0.00 N
|
| 236 |
+
ATOM 226 CA ALA A 15 2.231 -2.073 0.117 1.00 0.00 C
|
| 237 |
+
ATOM 227 C ALA A 15 2.092 -0.960 -0.917 1.00 0.00 C
|
| 238 |
+
ATOM 228 O ALA A 15 1.131 -0.930 -1.686 1.00 0.00 O
|
| 239 |
+
ATOM 229 CB ALA A 15 2.239 -3.436 -0.571 1.00 0.00 C
|
| 240 |
+
ATOM 230 H ALA A 15 0.483 -2.759 1.150 1.00 0.00 H
|
| 241 |
+
ATOM 231 HA ALA A 15 3.179 -1.935 0.637 1.00 0.00 H
|
| 242 |
+
ATOM 232 1HB ALA A 15 3.045 -3.469 -1.305 1.00 0.00 H
|
| 243 |
+
ATOM 233 2HB ALA A 15 2.394 -4.218 0.173 1.00 0.00 H
|
| 244 |
+
ATOM 234 3HB ALA A 15 1.286 -3.596 -1.072 1.00 0.00 H
|
| 245 |
+
TER
|
| 246 |
+
score 1744.18
|
| 247 |
+
silent_score 1744.18
|
| 248 |
+
time 0
|
| 249 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_100_46_0001.pdb
ADDED
|
@@ -0,0 +1,242 @@
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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 LYS A 15 1.24
|
| 11 |
+
ATOM 1 N LEU A 1 2.570 -8.683 6.146 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA LEU A 1 3.053 -8.945 4.795 1.00 0.00 C
|
| 13 |
+
ATOM 3 C LEU A 1 4.368 -8.217 4.537 1.00 0.00 C
|
| 14 |
+
ATOM 4 O LEU A 1 4.740 -7.975 3.389 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB LEU A 1 2.008 -8.518 3.760 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG LEU A 1 0.794 -9.435 3.604 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD1 LEU A 1 -0.259 -8.775 2.720 1.00 0.00 C
|
| 18 |
+
ATOM 8 CD2 LEU A 1 1.213 -10.784 3.030 1.00 0.00 C
|
| 19 |
+
ATOM 9 H LEU A 1 2.082 -7.819 6.335 1.00 0.00 H
|
| 20 |
+
ATOM 10 HA LEU A 1 3.228 -10.015 4.692 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HB LEU A 1 1.637 -7.530 4.028 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HB LEU A 1 2.492 -8.450 2.786 1.00 0.00 H
|
| 23 |
+
ATOM 13 HG LEU A 1 0.330 -9.594 4.578 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HD1 LEU A 1 -1.117 -9.439 2.618 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HD1 LEU A 1 -0.579 -7.837 3.174 1.00 0.00 H
|
| 26 |
+
ATOM 16 3HD1 LEU A 1 0.165 -8.577 1.736 1.00 0.00 H
|
| 27 |
+
ATOM 17 1HD2 LEU A 1 0.336 -11.424 2.927 1.00 0.00 H
|
| 28 |
+
ATOM 18 2HD2 LEU A 1 1.672 -10.637 2.052 1.00 0.00 H
|
| 29 |
+
ATOM 19 3HD2 LEU A 1 1.931 -11.257 3.700 1.00 0.00 H
|
| 30 |
+
ATOM 20 N MET A 2 4.932 -7.934 5.288 1.00 0.00 N
|
| 31 |
+
ATOM 21 CA MET A 2 6.167 -7.209 5.005 1.00 0.00 C
|
| 32 |
+
ATOM 22 C MET A 2 7.295 -8.172 4.651 1.00 0.00 C
|
| 33 |
+
ATOM 23 O MET A 2 8.399 -7.744 4.309 1.00 0.00 O
|
| 34 |
+
ATOM 24 CB MET A 2 6.572 -6.348 6.203 1.00 0.00 C
|
| 35 |
+
ATOM 25 CG MET A 2 5.535 -6.317 7.314 1.00 0.00 C
|
| 36 |
+
ATOM 26 SD MET A 2 6.281 -6.027 8.965 1.00 0.00 S
|
| 37 |
+
ATOM 27 CE MET A 2 4.903 -5.191 9.797 1.00 0.00 C
|
| 38 |
+
ATOM 28 H MET A 2 4.685 -8.129 6.248 1.00 0.00 H
|
| 39 |
+
ATOM 29 HA MET A 2 5.996 -6.556 4.150 1.00 0.00 H
|
| 40 |
+
ATOM 30 1HB MET A 2 7.506 -6.722 6.620 1.00 0.00 H
|
| 41 |
+
ATOM 31 2HB MET A 2 6.748 -5.324 5.872 1.00 0.00 H
|
| 42 |
+
ATOM 32 1HG MET A 2 4.814 -5.525 7.116 1.00 0.00 H
|
| 43 |
+
ATOM 33 2HG MET A 2 5.000 -7.266 7.339 1.00 0.00 H
|
| 44 |
+
ATOM 34 1HE MET A 2 5.191 -4.943 10.819 1.00 0.00 H
|
| 45 |
+
ATOM 35 2HE MET A 2 4.653 -4.276 9.258 1.00 0.00 H
|
| 46 |
+
ATOM 36 3HE MET A 2 4.035 -5.850 9.815 1.00 0.00 H
|
| 47 |
+
ATOM 37 N SER A 3 6.731 -9.274 4.518 1.00 0.00 N
|
| 48 |
+
ATOM 38 CA SER A 3 7.863 -10.167 4.294 1.00 0.00 C
|
| 49 |
+
ATOM 39 C SER A 3 7.819 -10.775 2.896 1.00 0.00 C
|
| 50 |
+
ATOM 40 O SER A 3 6.757 -10.832 2.271 1.00 0.00 O
|
| 51 |
+
ATOM 41 CB SER A 3 7.884 -11.280 5.342 1.00 0.00 C
|
| 52 |
+
ATOM 42 OG SER A 3 6.807 -12.180 5.142 1.00 0.00 O
|
| 53 |
+
ATOM 43 H SER A 3 5.796 -9.657 4.526 1.00 0.00 H
|
| 54 |
+
ATOM 44 HA SER A 3 8.783 -9.588 4.382 1.00 0.00 H
|
| 55 |
+
ATOM 45 1HB SER A 3 8.830 -11.818 5.282 1.00 0.00 H
|
| 56 |
+
ATOM 46 2HB SER A 3 7.819 -10.843 6.338 1.00 0.00 H
|
| 57 |
+
ATOM 47 HG SER A 3 6.326 -11.852 4.378 1.00 0.00 H
|
| 58 |
+
ATOM 48 N ASN A 4 8.753 -10.566 2.206 1.00 0.00 N
|
| 59 |
+
ATOM 49 CA ASN A 4 8.965 -10.923 0.807 1.00 0.00 C
|
| 60 |
+
ATOM 50 C ASN A 4 9.000 -12.437 0.614 1.00 0.00 C
|
| 61 |
+
ATOM 51 O ASN A 4 9.393 -12.923 -0.448 1.00 0.00 O
|
| 62 |
+
ATOM 52 CB ASN A 4 10.254 -10.291 0.280 1.00 0.00 C
|
| 63 |
+
ATOM 53 CG ASN A 4 10.181 -8.778 0.222 1.00 0.00 C
|
| 64 |
+
ATOM 54 OD1 ASN A 4 9.109 -8.203 0.018 1.00 0.00 O
|
| 65 |
+
ATOM 55 ND2 ASN A 4 11.321 -8.122 0.402 1.00 0.00 N
|
| 66 |
+
ATOM 56 H ASN A 4 9.478 -10.068 2.702 1.00 0.00 H
|
| 67 |
+
ATOM 57 HA ASN A 4 8.126 -10.542 0.222 1.00 0.00 H
|
| 68 |
+
ATOM 58 1HB ASN A 4 11.089 -10.578 0.921 1.00 0.00 H
|
| 69 |
+
ATOM 59 2HB ASN A 4 10.463 -10.671 -0.720 1.00 0.00 H
|
| 70 |
+
ATOM 60 1HD2 ASN A 4 11.332 -7.122 0.374 1.00 0.00 H
|
| 71 |
+
ATOM 61 2HD2 ASN A 4 12.168 -8.627 0.565 1.00 0.00 H
|
| 72 |
+
ATOM 62 N ASN A 5 8.516 -13.216 1.606 1.00 0.00 N
|
| 73 |
+
ATOM 63 CA ASN A 5 8.345 -14.644 1.359 1.00 0.00 C
|
| 74 |
+
ATOM 64 C ASN A 5 6.973 -14.949 0.765 1.00 0.00 C
|
| 75 |
+
ATOM 65 O ASN A 5 5.992 -14.270 1.075 1.00 0.00 O
|
| 76 |
+
ATOM 66 CB ASN A 5 8.554 -15.440 2.648 1.00 0.00 C
|
| 77 |
+
ATOM 67 CG ASN A 5 9.964 -15.313 3.191 1.00 0.00 C
|
| 78 |
+
ATOM 68 OD1 ASN A 5 10.938 -15.333 2.434 1.00 0.00 O
|
| 79 |
+
ATOM 69 ND2 ASN A 5 10.083 -15.180 4.507 1.00 0.00 N
|
| 80 |
+
ATOM 70 H ASN A 5 8.270 -12.840 2.511 1.00 0.00 H
|
| 81 |
+
ATOM 71 HA ASN A 5 9.091 -14.961 0.629 1.00 0.00 H
|
| 82 |
+
ATOM 72 1HB ASN A 5 7.852 -15.093 3.408 1.00 0.00 H
|
| 83 |
+
ATOM 73 2HB ASN A 5 8.342 -16.493 2.464 1.00 0.00 H
|
| 84 |
+
ATOM 74 1HD2 ASN A 5 10.990 -15.092 4.921 1.00 0.00 H
|
| 85 |
+
ATOM 75 2HD2 ASN A 5 9.267 -15.168 5.084 1.00 0.00 H
|
| 86 |
+
ATOM 76 N PRO A 6 6.797 -15.977 -0.037 1.00 0.00 N
|
| 87 |
+
ATOM 77 CA PRO A 6 5.585 -16.251 -0.811 1.00 0.00 C
|
| 88 |
+
ATOM 78 C PRO A 6 4.406 -16.667 0.065 1.00 0.00 C
|
| 89 |
+
ATOM 79 O PRO A 6 3.255 -16.359 -0.255 1.00 0.00 O
|
| 90 |
+
ATOM 80 CB PRO A 6 6.008 -17.394 -1.736 1.00 0.00 C
|
| 91 |
+
ATOM 81 CG PRO A 6 7.486 -17.512 -1.547 1.00 0.00 C
|
| 92 |
+
ATOM 82 CD PRO A 6 7.881 -16.689 -0.355 1.00 0.00 C
|
| 93 |
+
ATOM 83 HA PRO A 6 5.317 -15.356 -1.392 1.00 0.00 H
|
| 94 |
+
ATOM 84 1HB PRO A 6 5.473 -18.316 -1.464 1.00 0.00 H
|
| 95 |
+
ATOM 85 2HB PRO A 6 5.734 -17.158 -2.775 1.00 0.00 H
|
| 96 |
+
ATOM 86 1HG PRO A 6 7.767 -18.565 -1.400 1.00 0.00 H
|
| 97 |
+
ATOM 87 2HG PRO A 6 8.013 -17.165 -2.448 1.00 0.00 H
|
| 98 |
+
ATOM 88 1HD PRO A 6 8.162 -17.355 0.474 1.00 0.00 H
|
| 99 |
+
ATOM 89 2HD PRO A 6 8.719 -16.030 -0.625 1.00 0.00 H
|
| 100 |
+
ATOM 90 N GLU A 7 4.775 -17.442 1.038 1.00 0.00 N
|
| 101 |
+
ATOM 91 CA GLU A 7 3.731 -17.929 1.935 1.00 0.00 C
|
| 102 |
+
ATOM 92 C GLU A 7 3.011 -16.772 2.623 1.00 0.00 C
|
| 103 |
+
ATOM 93 O GLU A 7 1.818 -16.865 2.919 1.00 0.00 O
|
| 104 |
+
ATOM 94 CB GLU A 7 4.320 -18.879 2.981 1.00 0.00 C
|
| 105 |
+
ATOM 95 CG GLU A 7 3.273 -19.566 3.845 1.00 0.00 C
|
| 106 |
+
ATOM 96 CD GLU A 7 3.874 -20.492 4.892 1.00 0.00 C
|
| 107 |
+
ATOM 97 OE1 GLU A 7 3.149 -20.902 5.826 1.00 0.00 O
|
| 108 |
+
ATOM 98 OE2 GLU A 7 5.079 -20.809 4.776 1.00 0.00 O
|
| 109 |
+
ATOM 99 H GLU A 7 5.732 -17.719 1.201 1.00 0.00 H
|
| 110 |
+
ATOM 100 HA GLU A 7 2.995 -18.475 1.345 1.00 0.00 H
|
| 111 |
+
ATOM 101 1HB GLU A 7 4.909 -19.649 2.482 1.00 0.00 H
|
| 112 |
+
ATOM 102 2HB GLU A 7 4.993 -18.326 3.637 1.00 0.00 H
|
| 113 |
+
ATOM 103 1HG GLU A 7 2.679 -18.806 4.351 1.00 0.00 H
|
| 114 |
+
ATOM 104 2HG GLU A 7 2.607 -20.140 3.202 1.00 0.00 H
|
| 115 |
+
ATOM 105 N GLU A 8 3.653 -15.703 2.705 1.00 0.00 N
|
| 116 |
+
ATOM 106 CA GLU A 8 3.160 -14.577 3.493 1.00 0.00 C
|
| 117 |
+
ATOM 107 C GLU A 8 2.395 -13.586 2.620 1.00 0.00 C
|
| 118 |
+
ATOM 108 O GLU A 8 1.752 -12.667 3.132 1.00 0.00 O
|
| 119 |
+
ATOM 109 CB GLU A 8 4.317 -13.869 4.202 1.00 0.00 C
|
| 120 |
+
ATOM 110 CG GLU A 8 4.989 -14.713 5.275 1.00 0.00 C
|
| 121 |
+
ATOM 111 CD GLU A 8 6.087 -13.971 6.021 1.00 0.00 C
|
| 122 |
+
ATOM 112 OE1 GLU A 8 6.755 -14.584 6.885 1.00 0.00 O
|
| 123 |
+
ATOM 113 OE2 GLU A 8 6.282 -12.768 5.739 1.00 0.00 O
|
| 124 |
+
ATOM 114 H GLU A 8 4.532 -15.614 2.216 1.00 0.00 H
|
| 125 |
+
ATOM 115 HA GLU A 8 2.471 -14.958 4.247 1.00 0.00 H
|
| 126 |
+
ATOM 116 1HB GLU A 8 5.073 -13.585 3.470 1.00 0.00 H
|
| 127 |
+
ATOM 117 2HB GLU A 8 3.952 -12.954 4.668 1.00 0.00 H
|
| 128 |
+
ATOM 118 1HG GLU A 8 4.236 -15.036 5.993 1.00 0.00 H
|
| 129 |
+
ATOM 119 2HG GLU A 8 5.413 -15.602 4.810 1.00 0.00 H
|
| 130 |
+
ATOM 120 N LEU A 9 2.360 -13.974 1.514 1.00 0.00 N
|
| 131 |
+
ATOM 121 CA LEU A 9 1.682 -13.104 0.560 1.00 0.00 C
|
| 132 |
+
ATOM 122 C LEU A 9 0.168 -13.217 0.703 1.00 0.00 C
|
| 133 |
+
ATOM 123 O LEU A 9 -0.556 -12.243 0.481 1.00 0.00 O
|
| 134 |
+
ATOM 124 CB LEU A 9 2.098 -13.451 -0.872 1.00 0.00 C
|
| 135 |
+
ATOM 125 CG LEU A 9 3.442 -12.893 -1.342 1.00 0.00 C
|
| 136 |
+
ATOM 126 CD1 LEU A 9 3.967 -13.699 -2.524 1.00 0.00 C
|
| 137 |
+
ATOM 127 CD2 LEU A 9 3.309 -11.419 -1.710 1.00 0.00 C
|
| 138 |
+
ATOM 128 H LEU A 9 2.757 -14.845 1.190 1.00 0.00 H
|
| 139 |
+
ATOM 129 HA LEU A 9 1.970 -12.074 0.766 1.00 0.00 H
|
| 140 |
+
ATOM 130 1HB LEU A 9 2.145 -14.535 -0.967 1.00 0.00 H
|
| 141 |
+
ATOM 131 2HB LEU A 9 1.335 -13.080 -1.555 1.00 0.00 H
|
| 142 |
+
ATOM 132 HG LEU A 9 4.177 -12.993 -0.543 1.00 0.00 H
|
| 143 |
+
ATOM 133 1HD1 LEU A 9 4.924 -13.290 -2.847 1.00 0.00 H
|
| 144 |
+
ATOM 134 2HD1 LEU A 9 4.100 -14.739 -2.225 1.00 0.00 H
|
| 145 |
+
ATOM 135 3HD1 LEU A 9 3.254 -13.646 -3.346 1.00 0.00 H
|
| 146 |
+
ATOM 136 1HD2 LEU A 9 4.275 -11.038 -2.042 1.00 0.00 H
|
| 147 |
+
ATOM 137 2HD2 LEU A 9 2.580 -11.309 -2.513 1.00 0.00 H
|
| 148 |
+
ATOM 138 3HD2 LEU A 9 2.976 -10.855 -0.839 1.00 0.00 H
|
| 149 |
+
ATOM 139 N ASN A 10 -0.069 -14.344 1.158 1.00 0.00 N
|
| 150 |
+
ATOM 140 CA ASN A 10 -1.520 -14.445 1.273 1.00 0.00 C
|
| 151 |
+
ATOM 141 C ASN A 10 -1.992 -14.133 2.691 1.00 0.00 C
|
| 152 |
+
ATOM 142 O ASN A 10 -3.195 -14.040 2.942 1.00 0.00 O
|
| 153 |
+
ATOM 143 CB ASN A 10 -1.998 -15.835 0.848 1.00 0.00 C
|
| 154 |
+
ATOM 144 CG ASN A 10 -1.912 -16.048 -0.651 1.00 0.00 C
|
| 155 |
+
ATOM 145 OD1 ASN A 10 -1.909 -15.089 -1.428 1.00 0.00 O
|
| 156 |
+
ATOM 146 ND2 ASN A 10 -1.841 -17.307 -1.068 1.00 0.00 N
|
| 157 |
+
ATOM 147 H ASN A 10 0.502 -15.129 1.437 1.00 0.00 H
|
| 158 |
+
ATOM 148 HA ASN A 10 -1.972 -13.704 0.611 1.00 0.00 H
|
| 159 |
+
ATOM 149 1HB ASN A 10 -1.395 -16.595 1.346 1.00 0.00 H
|
| 160 |
+
ATOM 150 2HB ASN A 10 -3.031 -15.977 1.164 1.00 0.00 H
|
| 161 |
+
ATOM 151 1HD2 ASN A 10 -1.782 -17.507 -2.046 1.00 0.00 H
|
| 162 |
+
ATOM 152 2HD2 ASN A 10 -1.846 -18.054 -0.404 1.00 0.00 H
|
| 163 |
+
ATOM 153 N ALA A 11 -1.263 -13.649 3.540 1.00 0.00 N
|
| 164 |
+
ATOM 154 CA ALA A 11 -1.660 -13.276 4.896 1.00 0.00 C
|
| 165 |
+
ATOM 155 C ALA A 11 -2.031 -11.798 4.972 1.00 0.00 C
|
| 166 |
+
ATOM 156 O ALA A 11 -1.786 -11.041 4.030 1.00 0.00 O
|
| 167 |
+
ATOM 157 CB ALA A 11 -0.541 -13.593 5.884 1.00 0.00 C
|
| 168 |
+
ATOM 158 H ALA A 11 -0.306 -13.505 3.250 1.00 0.00 H
|
| 169 |
+
ATOM 159 HA ALA A 11 -2.542 -13.858 5.163 1.00 0.00 H
|
| 170 |
+
ATOM 160 1HB ALA A 11 -0.852 -13.309 6.889 1.00 0.00 H
|
| 171 |
+
ATOM 161 2HB ALA A 11 -0.325 -14.661 5.859 1.00 0.00 H
|
| 172 |
+
ATOM 162 3HB ALA A 11 0.354 -13.036 5.611 1.00 0.00 H
|
| 173 |
+
ATOM 163 N PRO A 12 -2.711 -11.561 5.967 1.00 0.00 N
|
| 174 |
+
ATOM 164 CA PRO A 12 -3.184 -10.178 6.050 1.00 0.00 C
|
| 175 |
+
ATOM 165 C PRO A 12 -2.058 -9.159 5.886 1.00 0.00 C
|
| 176 |
+
ATOM 166 O PRO A 12 -0.886 -9.492 6.078 1.00 0.00 O
|
| 177 |
+
ATOM 167 CB PRO A 12 -3.795 -10.096 7.451 1.00 0.00 C
|
| 178 |
+
ATOM 168 CG PRO A 12 -3.972 -11.519 7.873 1.00 0.00 C
|
| 179 |
+
ATOM 169 CD PRO A 12 -2.984 -12.366 7.124 1.00 0.00 C
|
| 180 |
+
ATOM 170 HA PRO A 12 -3.951 -10.011 5.279 1.00 0.00 H
|
| 181 |
+
ATOM 171 1HB PRO A 12 -3.125 -9.537 8.121 1.00 0.00 H
|
| 182 |
+
ATOM 172 2HB PRO A 12 -4.746 -9.545 7.415 1.00 0.00 H
|
| 183 |
+
ATOM 173 1HG PRO A 12 -3.819 -11.615 8.958 1.00 0.00 H
|
| 184 |
+
ATOM 174 2HG PRO A 12 -5.000 -11.851 7.667 1.00 0.00 H
|
| 185 |
+
ATOM 175 1HD PRO A 12 -2.088 -12.519 7.743 1.00 0.00 H
|
| 186 |
+
ATOM 176 2HD PRO A 12 -3.447 -13.330 6.867 1.00 0.00 H
|
| 187 |
+
ATOM 177 N PRO A 13 -2.471 -7.891 5.578 1.00 0.00 N
|
| 188 |
+
ATOM 178 CA PRO A 13 -1.499 -6.838 5.276 1.00 0.00 C
|
| 189 |
+
ATOM 179 C PRO A 13 -0.580 -6.527 6.456 1.00 0.00 C
|
| 190 |
+
ATOM 180 O PRO A 13 0.617 -6.295 6.267 1.00 0.00 O
|
| 191 |
+
ATOM 181 CB PRO A 13 -2.379 -5.632 4.938 1.00 0.00 C
|
| 192 |
+
ATOM 182 CG PRO A 13 -3.700 -6.219 4.559 1.00 0.00 C
|
| 193 |
+
ATOM 183 CD PRO A 13 -3.847 -7.547 5.244 1.00 0.00 C
|
| 194 |
+
ATOM 184 HA PRO A 13 -0.898 -7.140 4.406 1.00 0.00 H
|
| 195 |
+
ATOM 185 1HB PRO A 13 -2.449 -4.962 5.807 1.00 0.00 H
|
| 196 |
+
ATOM 186 2HB PRO A 13 -1.925 -5.052 4.121 1.00 0.00 H
|
| 197 |
+
ATOM 187 1HG PRO A 13 -4.515 -5.541 4.852 1.00 0.00 H
|
| 198 |
+
ATOM 188 2HG PRO A 13 -3.763 -6.339 3.467 1.00 0.00 H
|
| 199 |
+
ATOM 189 1HD PRO A 13 -4.469 -7.429 6.143 1.00 0.00 H
|
| 200 |
+
ATOM 190 2HD PRO A 13 -4.301 -8.270 4.550 1.00 0.00 H
|
| 201 |
+
ATOM 191 N GLU A 14 -0.992 -6.576 7.525 1.00 0.00 N
|
| 202 |
+
ATOM 192 CA GLU A 14 -0.201 -6.235 8.703 1.00 0.00 C
|
| 203 |
+
ATOM 193 C GLU A 14 1.031 -7.127 8.818 1.00 0.00 C
|
| 204 |
+
ATOM 194 O GLU A 14 2.107 -6.663 9.203 1.00 0.00 O
|
| 205 |
+
ATOM 195 CB GLU A 14 -1.051 -6.345 9.972 1.00 0.00 C
|
| 206 |
+
ATOM 196 CG GLU A 14 -1.950 -5.142 10.217 1.00 0.00 C
|
| 207 |
+
ATOM 197 CD GLU A 14 -2.910 -5.337 11.379 1.00 0.00 C
|
| 208 |
+
ATOM 198 OE1 GLU A 14 -3.752 -4.444 11.628 1.00 0.00 O
|
| 209 |
+
ATOM 199 OE2 GLU A 14 -2.820 -6.391 12.048 1.00 0.00 O
|
| 210 |
+
ATOM 200 H GLU A 14 -1.951 -6.871 7.645 1.00 0.00 H
|
| 211 |
+
ATOM 201 HA GLU A 14 0.143 -5.205 8.603 1.00 0.00 H
|
| 212 |
+
ATOM 202 1HB GLU A 14 -1.681 -7.233 9.912 1.00 0.00 H
|
| 213 |
+
ATOM 203 2HB GLU A 14 -0.399 -6.464 10.838 1.00 0.00 H
|
| 214 |
+
ATOM 204 1HG GLU A 14 -1.327 -4.272 10.422 1.00 0.00 H
|
| 215 |
+
ATOM 205 2HG GLU A 14 -2.523 -4.940 9.313 1.00 0.00 H
|
| 216 |
+
ATOM 206 N LYS A 15 0.851 -8.163 8.189 1.00 0.00 N
|
| 217 |
+
ATOM 207 CA LYS A 15 1.908 -9.145 8.414 1.00 0.00 C
|
| 218 |
+
ATOM 208 C LYS A 15 2.688 -9.418 7.132 1.00 0.00 C
|
| 219 |
+
ATOM 209 O LYS A 15 3.453 -10.379 7.052 1.00 0.00 O
|
| 220 |
+
ATOM 210 CB LYS A 15 1.323 -10.449 8.959 1.00 0.00 C
|
| 221 |
+
ATOM 211 CG LYS A 15 0.909 -10.378 10.422 1.00 0.00 C
|
| 222 |
+
ATOM 212 CD LYS A 15 0.092 -11.597 10.831 1.00 0.00 C
|
| 223 |
+
ATOM 213 CE LYS A 15 -0.404 -11.483 12.266 1.00 0.00 C
|
| 224 |
+
ATOM 214 NZ LYS A 15 -1.427 -12.523 12.583 1.00 0.00 N
|
| 225 |
+
ATOM 215 H LYS A 15 0.090 -8.394 7.567 1.00 0.00 H
|
| 226 |
+
ATOM 216 HA LYS A 15 2.604 -8.742 9.150 1.00 0.00 H
|
| 227 |
+
ATOM 217 1HB LYS A 15 0.447 -10.728 8.373 1.00 0.00 H
|
| 228 |
+
ATOM 218 2HB LYS A 15 2.056 -11.249 8.853 1.00 0.00 H
|
| 229 |
+
ATOM 219 1HG LYS A 15 1.799 -10.323 11.050 1.00 0.00 H
|
| 230 |
+
ATOM 220 2HG LYS A 15 0.313 -9.481 10.588 1.00 0.00 H
|
| 231 |
+
ATOM 221 1HD LYS A 15 -0.768 -11.699 10.167 1.00 0.00 H
|
| 232 |
+
ATOM 222 2HD LYS A 15 0.706 -12.493 10.741 1.00 0.00 H
|
| 233 |
+
ATOM 223 1HE LYS A 15 0.436 -11.594 12.951 1.00 0.00 H
|
| 234 |
+
ATOM 224 2HE LYS A 15 -0.844 -10.498 12.422 1.00 0.00 H
|
| 235 |
+
ATOM 225 1HZ LYS A 15 -1.732 -12.416 13.540 1.00 0.00 H
|
| 236 |
+
ATOM 226 2HZ LYS A 15 -2.219 -12.417 11.964 1.00 0.00 H
|
| 237 |
+
ATOM 227 3HZ LYS A 15 -1.024 -13.441 12.459 1.00 0.00 H
|
| 238 |
+
TER
|
| 239 |
+
score 404.591
|
| 240 |
+
silent_score 404.591
|
| 241 |
+
time 0
|
| 242 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_100_98_0001.pdb
ADDED
|
@@ -0,0 +1,241 @@
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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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|
|
|
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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 VAL A 15 1.35
|
| 11 |
+
ATOM 1 N THR A 1 -2.741 -1.919 1.938 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA THR A 1 -3.371 -0.647 1.600 1.00 0.00 C
|
| 13 |
+
ATOM 3 C THR A 1 -4.453 -0.844 0.542 1.00 0.00 C
|
| 14 |
+
ATOM 4 O THR A 1 -5.327 0.006 0.368 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB THR A 1 -2.335 0.373 1.094 1.00 0.00 C
|
| 16 |
+
ATOM 6 OG1 THR A 1 -1.663 -0.165 -0.052 1.00 0.00 O
|
| 17 |
+
ATOM 7 CG2 THR A 1 -1.303 0.689 2.171 1.00 0.00 C
|
| 18 |
+
ATOM 8 H THR A 1 -2.174 -2.387 1.245 1.00 0.00 H
|
| 19 |
+
ATOM 9 HA THR A 1 -3.838 -0.243 2.499 1.00 0.00 H
|
| 20 |
+
ATOM 10 HB THR A 1 -2.841 1.295 0.810 1.00 0.00 H
|
| 21 |
+
ATOM 11 HG1 THR A 1 -2.011 -1.039 -0.245 1.00 0.00 H
|
| 22 |
+
ATOM 12 1HG2 THR A 1 -0.585 1.412 1.785 1.00 0.00 H
|
| 23 |
+
ATOM 13 2HG2 THR A 1 -1.805 1.105 3.044 1.00 0.00 H
|
| 24 |
+
ATOM 14 3HG2 THR A 1 -0.781 -0.224 2.454 1.00 0.00 H
|
| 25 |
+
ATOM 15 N GLY A 2 -4.315 -1.987 -0.111 1.00 0.00 N
|
| 26 |
+
ATOM 16 CA GLY A 2 -5.279 -2.429 -1.106 1.00 0.00 C
|
| 27 |
+
ATOM 17 C GLY A 2 -5.053 -1.809 -2.472 1.00 0.00 C
|
| 28 |
+
ATOM 18 O GLY A 2 -5.836 -2.032 -3.398 1.00 0.00 O
|
| 29 |
+
ATOM 19 H GLY A 2 -3.514 -2.568 0.090 1.00 0.00 H
|
| 30 |
+
ATOM 20 1HA GLY A 2 -5.231 -3.514 -1.203 1.00 0.00 H
|
| 31 |
+
ATOM 21 2HA GLY A 2 -6.286 -2.181 -0.772 1.00 0.00 H
|
| 32 |
+
ATOM 22 N GLU A 3 -4.001 -1.165 -2.677 1.00 0.00 N
|
| 33 |
+
ATOM 23 CA GLU A 3 -3.680 -0.620 -3.993 1.00 0.00 C
|
| 34 |
+
ATOM 24 C GLU A 3 -2.322 -1.117 -4.480 1.00 0.00 C
|
| 35 |
+
ATOM 25 O GLU A 3 -1.390 -1.268 -3.687 1.00 0.00 O
|
| 36 |
+
ATOM 26 CB GLU A 3 -3.700 0.910 -3.961 1.00 0.00 C
|
| 37 |
+
ATOM 27 CG GLU A 3 -5.079 1.512 -4.189 1.00 0.00 C
|
| 38 |
+
ATOM 28 CD GLU A 3 -5.041 3.003 -4.487 1.00 0.00 C
|
| 39 |
+
ATOM 29 OE1 GLU A 3 -5.454 3.410 -5.597 1.00 0.00 O
|
| 40 |
+
ATOM 30 OE2 GLU A 3 -4.595 3.769 -3.605 1.00 0.00 O
|
| 41 |
+
ATOM 31 H GLU A 3 -3.357 -1.018 -1.913 1.00 0.00 H
|
| 42 |
+
ATOM 32 HA GLU A 3 -4.434 -0.963 -4.703 1.00 0.00 H
|
| 43 |
+
ATOM 33 1HB GLU A 3 -3.332 1.259 -2.996 1.00 0.00 H
|
| 44 |
+
ATOM 34 2HB GLU A 3 -3.029 1.299 -4.727 1.00 0.00 H
|
| 45 |
+
ATOM 35 1HG GLU A 3 -5.553 1.001 -5.027 1.00 0.00 H
|
| 46 |
+
ATOM 36 2HG GLU A 3 -5.689 1.342 -3.303 1.00 0.00 H
|
| 47 |
+
ATOM 37 N PHE A 4 -2.089 -1.318 -5.901 1.00 0.00 N
|
| 48 |
+
ATOM 38 CA PHE A 4 -0.880 -2.000 -6.347 1.00 0.00 C
|
| 49 |
+
ATOM 39 C PHE A 4 -0.501 -1.563 -7.757 1.00 0.00 C
|
| 50 |
+
ATOM 40 O PHE A 4 -1.342 -1.561 -8.659 1.00 0.00 O
|
| 51 |
+
ATOM 41 CB PHE A 4 -1.071 -3.520 -6.302 1.00 0.00 C
|
| 52 |
+
ATOM 42 CG PHE A 4 0.131 -4.297 -6.767 1.00 0.00 C
|
| 53 |
+
ATOM 43 CD1 PHE A 4 0.165 -4.855 -8.039 1.00 0.00 C
|
| 54 |
+
ATOM 44 CD2 PHE A 4 1.227 -4.469 -5.932 1.00 0.00 C
|
| 55 |
+
ATOM 45 CE1 PHE A 4 1.276 -5.575 -8.472 1.00 0.00 C
|
| 56 |
+
ATOM 46 CE2 PHE A 4 2.341 -5.187 -6.358 1.00 0.00 C
|
| 57 |
+
ATOM 47 CZ PHE A 4 2.363 -5.740 -7.628 1.00 0.00 C
|
| 58 |
+
ATOM 48 H PHE A 4 -2.753 -0.992 -6.589 1.00 0.00 H
|
| 59 |
+
ATOM 49 HA PHE A 4 -0.063 -1.732 -5.675 1.00 0.00 H
|
| 60 |
+
ATOM 50 1HB PHE A 4 -1.301 -3.828 -5.283 1.00 0.00 H
|
| 61 |
+
ATOM 51 2HB PHE A 4 -1.918 -3.799 -6.927 1.00 0.00 H
|
| 62 |
+
ATOM 52 HD1 PHE A 4 -0.691 -4.723 -8.701 1.00 0.00 H
|
| 63 |
+
ATOM 53 HD2 PHE A 4 1.209 -4.034 -4.932 1.00 0.00 H
|
| 64 |
+
ATOM 54 HE1 PHE A 4 1.289 -6.007 -9.473 1.00 0.00 H
|
| 65 |
+
ATOM 55 HE2 PHE A 4 3.195 -5.315 -5.694 1.00 0.00 H
|
| 66 |
+
ATOM 56 HZ PHE A 4 3.232 -6.305 -7.962 1.00 0.00 H
|
| 67 |
+
ATOM 57 N GLU A 5 0.576 -1.105 -8.133 1.00 0.00 N
|
| 68 |
+
ATOM 58 CA GLU A 5 1.022 -0.603 -9.429 1.00 0.00 C
|
| 69 |
+
ATOM 59 C GLU A 5 2.177 -1.436 -9.976 1.00 0.00 C
|
| 70 |
+
ATOM 60 O GLU A 5 2.337 -1.562 -11.192 1.00 0.00 O
|
| 71 |
+
ATOM 61 CB GLU A 5 1.438 0.866 -9.322 1.00 0.00 C
|
| 72 |
+
ATOM 62 CG GLU A 5 0.281 1.815 -9.043 1.00 0.00 C
|
| 73 |
+
ATOM 63 CD GLU A 5 0.715 3.264 -8.895 1.00 0.00 C
|
| 74 |
+
ATOM 64 OE1 GLU A 5 0.368 4.094 -9.765 1.00 0.00 O
|
| 75 |
+
ATOM 65 OE2 GLU A 5 1.409 3.572 -7.900 1.00 0.00 O
|
| 76 |
+
ATOM 66 H GLU A 5 1.222 -1.105 -7.357 1.00 0.00 H
|
| 77 |
+
ATOM 67 HA GLU A 5 0.193 -0.680 -10.134 1.00 0.00 H
|
| 78 |
+
ATOM 68 1HB GLU A 5 2.171 0.979 -8.523 1.00 0.00 H
|
| 79 |
+
ATOM 69 2HB GLU A 5 1.916 1.177 -10.251 1.00 0.00 H
|
| 80 |
+
ATOM 70 1HG GLU A 5 -0.436 1.748 -9.861 1.00 0.00 H
|
| 81 |
+
ATOM 71 2HG GLU A 5 -0.221 1.500 -8.130 1.00 0.00 H
|
| 82 |
+
ATOM 72 N SER A 6 2.781 -2.025 -9.085 1.00 0.00 N
|
| 83 |
+
ATOM 73 CA SER A 6 3.863 -2.911 -9.501 1.00 0.00 C
|
| 84 |
+
ATOM 74 C SER A 6 3.992 -4.106 -8.562 1.00 0.00 C
|
| 85 |
+
ATOM 75 O SER A 6 3.492 -4.073 -7.436 1.00 0.00 O
|
| 86 |
+
ATOM 76 CB SER A 6 5.188 -2.150 -9.556 1.00 0.00 C
|
| 87 |
+
ATOM 77 OG SER A 6 5.651 -1.852 -8.250 1.00 0.00 O
|
| 88 |
+
ATOM 78 H SER A 6 2.573 -1.931 -8.101 1.00 0.00 H
|
| 89 |
+
ATOM 79 HA SER A 6 3.637 -3.289 -10.499 1.00 0.00 H
|
| 90 |
+
ATOM 80 1HB SER A 6 5.930 -2.750 -10.082 1.00 0.00 H
|
| 91 |
+
ATOM 81 2HB SER A 6 5.054 -1.227 -10.119 1.00 0.00 H
|
| 92 |
+
ATOM 82 HG SER A 6 4.996 -2.214 -7.648 1.00 0.00 H
|
| 93 |
+
ATOM 83 N PRO A 7 4.755 -5.155 -9.105 1.00 0.00 N
|
| 94 |
+
ATOM 84 CA PRO A 7 4.867 -6.397 -8.337 1.00 0.00 C
|
| 95 |
+
ATOM 85 C PRO A 7 5.521 -6.191 -6.973 1.00 0.00 C
|
| 96 |
+
ATOM 86 O PRO A 7 5.140 -6.844 -5.997 1.00 0.00 O
|
| 97 |
+
ATOM 87 CB PRO A 7 5.736 -7.286 -9.230 1.00 0.00 C
|
| 98 |
+
ATOM 88 CG PRO A 7 5.534 -6.754 -10.612 1.00 0.00 C
|
| 99 |
+
ATOM 89 CD PRO A 7 5.278 -5.276 -10.522 1.00 0.00 C
|
| 100 |
+
ATOM 90 HA PRO A 7 3.866 -6.833 -8.206 1.00 0.00 H
|
| 101 |
+
ATOM 91 1HB PRO A 7 6.786 -7.232 -8.907 1.00 0.00 H
|
| 102 |
+
ATOM 92 2HB PRO A 7 5.424 -8.336 -9.133 1.00 0.00 H
|
| 103 |
+
ATOM 93 1HG PRO A 7 6.421 -6.956 -11.230 1.00 0.00 H
|
| 104 |
+
ATOM 94 2HG PRO A 7 4.688 -7.264 -11.095 1.00 0.00 H
|
| 105 |
+
ATOM 95 1HD PRO A 7 6.221 -4.730 -10.672 1.00 0.00 H
|
| 106 |
+
ATOM 96 2HD PRO A 7 4.536 -4.985 -11.280 1.00 0.00 H
|
| 107 |
+
ATOM 97 N SER A 8 6.440 -5.492 -6.970 1.00 0.00 N
|
| 108 |
+
ATOM 98 CA SER A 8 7.007 -5.205 -5.657 1.00 0.00 C
|
| 109 |
+
ATOM 99 C SER A 8 5.996 -4.494 -4.762 1.00 0.00 C
|
| 110 |
+
ATOM 100 O SER A 8 6.082 -4.575 -3.535 1.00 0.00 O
|
| 111 |
+
ATOM 101 CB SER A 8 8.269 -4.352 -5.792 1.00 0.00 C
|
| 112 |
+
ATOM 102 OG SER A 8 9.264 -5.040 -6.529 1.00 0.00 O
|
| 113 |
+
ATOM 103 H SER A 8 6.863 -5.080 -7.789 1.00 0.00 H
|
| 114 |
+
ATOM 104 HA SER A 8 7.275 -6.150 -5.181 1.00 0.00 H
|
| 115 |
+
ATOM 105 1HB SER A 8 8.023 -3.415 -6.291 1.00 0.00 H
|
| 116 |
+
ATOM 106 2HB SER A 8 8.649 -4.105 -4.801 1.00 0.00 H
|
| 117 |
+
ATOM 107 HG SER A 8 8.881 -5.889 -6.762 1.00 0.00 H
|
| 118 |
+
ATOM 108 N ASP A 9 4.988 -3.957 -5.386 1.00 0.00 N
|
| 119 |
+
ATOM 109 CA ASP A 9 3.962 -3.232 -4.641 1.00 0.00 C
|
| 120 |
+
ATOM 110 C ASP A 9 2.971 -4.195 -3.993 1.00 0.00 C
|
| 121 |
+
ATOM 111 O ASP A 9 2.111 -3.779 -3.213 1.00 0.00 O
|
| 122 |
+
ATOM 112 CB ASP A 9 3.223 -2.255 -5.558 1.00 0.00 C
|
| 123 |
+
ATOM 113 CG ASP A 9 4.075 -1.066 -5.968 1.00 0.00 C
|
| 124 |
+
ATOM 114 OD1 ASP A 9 5.050 -0.741 -5.257 1.00 0.00 O
|
| 125 |
+
ATOM 115 OD2 ASP A 9 3.766 -0.448 -7.009 1.00 0.00 O
|
| 126 |
+
ATOM 116 H ASP A 9 4.904 -4.035 -6.389 1.00 0.00 H
|
| 127 |
+
ATOM 117 HA ASP A 9 4.447 -2.665 -3.846 1.00 0.00 H
|
| 128 |
+
ATOM 118 1HB ASP A 9 2.897 -2.776 -6.458 1.00 0.00 H
|
| 129 |
+
ATOM 119 2HB ASP A 9 2.330 -1.886 -5.052 1.00 0.00 H
|
| 130 |
+
ATOM 120 N LEU A 10 3.216 -5.396 -4.142 1.00 0.00 N
|
| 131 |
+
ATOM 121 CA LEU A 10 2.303 -6.440 -3.690 1.00 0.00 C
|
| 132 |
+
ATOM 122 C LEU A 10 2.228 -6.474 -2.167 1.00 0.00 C
|
| 133 |
+
ATOM 123 O LEU A 10 1.136 -6.539 -1.597 1.00 0.00 O
|
| 134 |
+
ATOM 124 CB LEU A 10 2.746 -7.806 -4.221 1.00 0.00 C
|
| 135 |
+
ATOM 125 CG LEU A 10 1.668 -8.890 -4.285 1.00 0.00 C
|
| 136 |
+
ATOM 126 CD1 LEU A 10 1.150 -9.038 -5.711 1.00 0.00 C
|
| 137 |
+
ATOM 127 CD2 LEU A 10 2.214 -10.217 -3.767 1.00 0.00 C
|
| 138 |
+
ATOM 128 H LEU A 10 4.080 -5.660 -4.593 1.00 0.00 H
|
| 139 |
+
ATOM 129 HA LEU A 10 1.309 -6.221 -4.078 1.00 0.00 H
|
| 140 |
+
ATOM 130 1HB LEU A 10 3.138 -7.677 -5.229 1.00 0.00 H
|
| 141 |
+
ATOM 131 2HB LEU A 10 3.549 -8.182 -3.587 1.00 0.00 H
|
| 142 |
+
ATOM 132 HG LEU A 10 0.817 -8.594 -3.671 1.00 0.00 H
|
| 143 |
+
ATOM 133 1HD1 LEU A 10 0.384 -9.813 -5.741 1.00 0.00 H
|
| 144 |
+
ATOM 134 2HD1 LEU A 10 0.722 -8.092 -6.043 1.00 0.00 H
|
| 145 |
+
ATOM 135 3HD1 LEU A 10 1.972 -9.316 -6.370 1.00 0.00 H
|
| 146 |
+
ATOM 136 1HD2 LEU A 10 1.434 -10.977 -3.819 1.00 0.00 H
|
| 147 |
+
ATOM 137 2HD2 LEU A 10 3.062 -10.525 -4.379 1.00 0.00 H
|
| 148 |
+
ATOM 138 3HD2 LEU A 10 2.537 -10.099 -2.733 1.00 0.00 H
|
| 149 |
+
ATOM 139 N LEU A 11 3.357 -6.344 -1.623 1.00 0.00 N
|
| 150 |
+
ATOM 140 CA LEU A 11 3.327 -6.327 -0.165 1.00 0.00 C
|
| 151 |
+
ATOM 141 C LEU A 11 2.597 -5.090 0.349 1.00 0.00 C
|
| 152 |
+
ATOM 142 O LEU A 11 1.831 -5.172 1.312 1.00 0.00 O
|
| 153 |
+
ATOM 143 CB LEU A 11 4.750 -6.366 0.400 1.00 0.00 C
|
| 154 |
+
ATOM 144 CG LEU A 11 5.466 -7.716 0.339 1.00 0.00 C
|
| 155 |
+
ATOM 145 CD1 LEU A 11 6.911 -7.570 0.807 1.00 0.00 C
|
| 156 |
+
ATOM 146 CD2 LEU A 11 4.728 -8.752 1.180 1.00 0.00 C
|
| 157 |
+
ATOM 147 H LEU A 11 4.244 -6.254 -2.098 1.00 0.00 H
|
| 158 |
+
ATOM 148 HA LEU A 11 2.791 -7.210 0.180 1.00 0.00 H
|
| 159 |
+
ATOM 149 1HB LEU A 11 5.360 -5.649 -0.146 1.00 0.00 H
|
| 160 |
+
ATOM 150 2HB LEU A 11 4.717 -6.061 1.446 1.00 0.00 H
|
| 161 |
+
ATOM 151 HG LEU A 11 5.504 -8.062 -0.694 1.00 0.00 H
|
| 162 |
+
ATOM 152 1HD1 LEU A 11 7.409 -8.539 0.758 1.00 0.00 H
|
| 163 |
+
ATOM 153 2HD1 LEU A 11 7.432 -6.862 0.163 1.00 0.00 H
|
| 164 |
+
ATOM 154 3HD1 LEU A 11 6.926 -7.206 1.834 1.00 0.00 H
|
| 165 |
+
ATOM 155 1HD2 LEU A 11 5.252 -9.707 1.124 1.00 0.00 H
|
| 166 |
+
ATOM 156 2HD2 LEU A 11 4.691 -8.419 2.217 1.00 0.00 H
|
| 167 |
+
ATOM 157 3HD2 LEU A 11 3.713 -8.872 0.801 1.00 0.00 H
|
| 168 |
+
ATOM 158 N ARG A 12 2.654 -4.118 -0.279 1.00 0.00 N
|
| 169 |
+
ATOM 159 CA ARG A 12 2.054 -2.843 0.100 1.00 0.00 C
|
| 170 |
+
ATOM 160 C ARG A 12 0.547 -2.856 -0.132 1.00 0.00 C
|
| 171 |
+
ATOM 161 O ARG A 12 -0.220 -2.363 0.698 1.00 0.00 O
|
| 172 |
+
ATOM 162 CB ARG A 12 2.694 -1.693 -0.680 1.00 0.00 C
|
| 173 |
+
ATOM 163 CG ARG A 12 4.078 -1.307 -0.183 1.00 0.00 C
|
| 174 |
+
ATOM 164 CD ARG A 12 4.658 -0.145 -0.977 1.00 0.00 C
|
| 175 |
+
ATOM 165 NE ARG A 12 6.030 0.151 -0.574 1.00 0.00 N
|
| 176 |
+
ATOM 166 CZ ARG A 12 7.030 0.403 -1.415 1.00 0.00 C
|
| 177 |
+
ATOM 167 NH1 ARG A 12 6.828 0.400 -2.728 1.00 0.00 N
|
| 178 |
+
ATOM 168 NH2 ARG A 12 8.240 0.661 -0.941 1.00 0.00 N
|
| 179 |
+
ATOM 169 H ARG A 12 3.162 -4.183 -1.149 1.00 0.00 H
|
| 180 |
+
ATOM 170 HA ARG A 12 2.229 -2.681 1.164 1.00 0.00 H
|
| 181 |
+
ATOM 171 1HB ARG A 12 2.775 -1.967 -1.731 1.00 0.00 H
|
| 182 |
+
ATOM 172 2HB ARG A 12 2.054 -0.812 -0.620 1.00 0.00 H
|
| 183 |
+
ATOM 173 1HG ARG A 12 4.019 -1.011 0.865 1.00 0.00 H
|
| 184 |
+
ATOM 174 2HG ARG A 12 4.751 -2.159 -0.282 1.00 0.00 H
|
| 185 |
+
ATOM 175 1HD ARG A 12 4.658 -0.393 -2.038 1.00 0.00 H
|
| 186 |
+
ATOM 176 2HD ARG A 12 4.052 0.746 -0.813 1.00 0.00 H
|
| 187 |
+
ATOM 177 HE ARG A 12 6.236 0.166 0.416 1.00 0.00 H
|
| 188 |
+
ATOM 178 1HH1 ARG A 12 5.908 0.205 -3.097 1.00 0.00 H
|
| 189 |
+
ATOM 179 2HH1 ARG A 12 7.594 0.593 -3.357 1.00 0.00 H
|
| 190 |
+
ATOM 180 1HH2 ARG A 12 8.401 0.666 0.057 1.00 0.00 H
|
| 191 |
+
ATOM 181 2HH2 ARG A 12 9.000 0.852 -1.576 1.00 0.00 H
|
| 192 |
+
ATOM 182 N ALA A 13 0.220 -3.491 -1.112 1.00 0.00 N
|
| 193 |
+
ATOM 183 CA ALA A 13 -1.185 -3.591 -1.499 1.00 0.00 C
|
| 194 |
+
ATOM 184 C ALA A 13 -1.975 -4.419 -0.489 1.00 0.00 C
|
| 195 |
+
ATOM 185 O ALA A 13 -3.158 -4.161 -0.255 1.00 0.00 O
|
| 196 |
+
ATOM 186 CB ALA A 13 -1.311 -4.198 -2.894 1.00 0.00 C
|
| 197 |
+
ATOM 187 H ALA A 13 0.919 -3.958 -1.672 1.00 0.00 H
|
| 198 |
+
ATOM 188 HA ALA A 13 -1.605 -2.585 -1.513 1.00 0.00 H
|
| 199 |
+
ATOM 189 1HB ALA A 13 -2.364 -4.266 -3.168 1.00 0.00 H
|
| 200 |
+
ATOM 190 2HB ALA A 13 -0.789 -3.567 -3.614 1.00 0.00 H
|
| 201 |
+
ATOM 191 3HB ALA A 13 -0.871 -5.194 -2.898 1.00 0.00 H
|
| 202 |
+
ATOM 192 N LEU A 14 -1.289 -5.331 0.080 1.00 0.00 N
|
| 203 |
+
ATOM 193 CA LEU A 14 -1.964 -6.205 1.033 1.00 0.00 C
|
| 204 |
+
ATOM 194 C LEU A 14 -2.438 -5.418 2.250 1.00 0.00 C
|
| 205 |
+
ATOM 195 O LEU A 14 -3.521 -5.677 2.780 1.00 0.00 O
|
| 206 |
+
ATOM 196 CB LEU A 14 -1.035 -7.339 1.473 1.00 0.00 C
|
| 207 |
+
ATOM 197 CG LEU A 14 -0.983 -8.565 0.562 1.00 0.00 C
|
| 208 |
+
ATOM 198 CD1 LEU A 14 0.229 -9.427 0.901 1.00 0.00 C
|
| 209 |
+
ATOM 199 CD2 LEU A 14 -2.270 -9.374 0.678 1.00 0.00 C
|
| 210 |
+
ATOM 200 H LEU A 14 -0.305 -5.469 -0.103 1.00 0.00 H
|
| 211 |
+
ATOM 201 HA LEU A 14 -2.836 -6.639 0.546 1.00 0.00 H
|
| 212 |
+
ATOM 202 1HB LEU A 14 -0.022 -6.948 1.550 1.00 0.00 H
|
| 213 |
+
ATOM 203 2HB LEU A 14 -1.346 -7.680 2.460 1.00 0.00 H
|
| 214 |
+
ATOM 204 HG LEU A 14 -0.859 -8.245 -0.473 1.00 0.00 H
|
| 215 |
+
ATOM 205 1HD1 LEU A 14 0.253 -10.296 0.244 1.00 0.00 H
|
| 216 |
+
ATOM 206 2HD1 LEU A 14 1.140 -8.844 0.763 1.00 0.00 H
|
| 217 |
+
ATOM 207 3HD1 LEU A 14 0.162 -9.758 1.937 1.00 0.00 H
|
| 218 |
+
ATOM 208 1HD2 LEU A 14 -2.214 -10.243 0.021 1.00 0.00 H
|
| 219 |
+
ATOM 209 2HD2 LEU A 14 -2.400 -9.706 1.708 1.00 0.00 H
|
| 220 |
+
ATOM 210 3HD2 LEU A 14 -3.118 -8.753 0.387 1.00 0.00 H
|
| 221 |
+
ATOM 211 N VAL A 15 -1.743 -4.437 2.394 1.00 0.00 N
|
| 222 |
+
ATOM 212 CA VAL A 15 -2.025 -3.610 3.562 1.00 0.00 C
|
| 223 |
+
ATOM 213 C VAL A 15 -2.927 -2.444 3.164 1.00 0.00 C
|
| 224 |
+
ATOM 214 O VAL A 15 -3.781 -2.014 3.940 1.00 0.00 O
|
| 225 |
+
ATOM 215 CB VAL A 15 -0.727 -3.083 4.212 1.00 0.00 C
|
| 226 |
+
ATOM 216 CG1 VAL A 15 -1.011 -1.843 5.058 1.00 0.00 C
|
| 227 |
+
ATOM 217 CG2 VAL A 15 -0.074 -4.174 5.060 1.00 0.00 C
|
| 228 |
+
ATOM 218 H VAL A 15 -0.999 -4.166 1.768 1.00 0.00 H
|
| 229 |
+
ATOM 219 HA VAL A 15 -2.550 -4.219 4.299 1.00 0.00 H
|
| 230 |
+
ATOM 220 HB VAL A 15 -0.036 -2.777 3.426 1.00 0.00 H
|
| 231 |
+
ATOM 221 1HG1 VAL A 15 -0.083 -1.488 5.507 1.00 0.00 H
|
| 232 |
+
ATOM 222 2HG1 VAL A 15 -1.431 -1.060 4.427 1.00 0.00 H
|
| 233 |
+
ATOM 223 3HG1 VAL A 15 -1.721 -2.095 5.846 1.00 0.00 H
|
| 234 |
+
ATOM 224 1HG2 VAL A 15 0.840 -3.787 5.510 1.00 0.00 H
|
| 235 |
+
ATOM 225 2HG2 VAL A 15 -0.763 -4.485 5.846 1.00 0.00 H
|
| 236 |
+
ATOM 226 3HG2 VAL A 15 0.167 -5.030 4.429 1.00 0.00 H
|
| 237 |
+
TER
|
| 238 |
+
score 327.123
|
| 239 |
+
silent_score 327.123
|
| 240 |
+
time 0
|
| 241 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_101_101_0001.pdb
ADDED
|
@@ -0,0 +1,248 @@
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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 15 1.26
|
| 11 |
+
ATOM 1 N PRO A 1 0.962 -10.739 -1.643 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA PRO A 1 2.320 -11.250 -1.443 1.00 0.00 C
|
| 13 |
+
ATOM 3 C PRO A 1 3.367 -10.139 -1.394 1.00 0.00 C
|
| 14 |
+
ATOM 4 O PRO A 1 3.083 -8.990 -1.732 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB PRO A 1 2.540 -12.154 -2.658 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG PRO A 1 1.575 -11.655 -3.685 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD PRO A 1 0.428 -10.991 -2.979 1.00 0.00 C
|
| 18 |
+
ATOM 8 HA PRO A 1 2.354 -11.833 -0.511 1.00 0.00 H
|
| 19 |
+
ATOM 9 1HB PRO A 1 3.585 -12.086 -2.993 1.00 0.00 H
|
| 20 |
+
ATOM 10 2HB PRO A 1 2.358 -13.204 -2.384 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HG PRO A 1 2.074 -10.947 -4.363 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HG PRO A 1 1.216 -12.489 -4.306 1.00 0.00 H
|
| 23 |
+
ATOM 13 1HD PRO A 1 0.170 -10.055 -3.497 1.00 0.00 H
|
| 24 |
+
ATOM 14 2HD PRO A 1 -0.435 -11.673 -2.958 1.00 0.00 H
|
| 25 |
+
ATOM 15 N ALA A 2 4.569 -10.585 -0.952 1.00 0.00 N
|
| 26 |
+
ATOM 16 CA ALA A 2 5.648 -9.603 -0.875 1.00 0.00 C
|
| 27 |
+
ATOM 17 C ALA A 2 5.996 -9.060 -2.258 1.00 0.00 C
|
| 28 |
+
ATOM 18 O ALA A 2 6.109 -9.822 -3.221 1.00 0.00 O
|
| 29 |
+
ATOM 19 CB ALA A 2 6.883 -10.220 -0.223 1.00 0.00 C
|
| 30 |
+
ATOM 20 H ALA A 2 4.753 -11.540 -0.679 1.00 0.00 H
|
| 31 |
+
ATOM 21 HA ALA A 2 5.304 -8.770 -0.262 1.00 0.00 H
|
| 32 |
+
ATOM 22 1HB ALA A 2 7.678 -9.476 -0.173 1.00 0.00 H
|
| 33 |
+
ATOM 23 2HB ALA A 2 6.634 -10.554 0.784 1.00 0.00 H
|
| 34 |
+
ATOM 24 3HB ALA A 2 7.219 -11.071 -0.814 1.00 0.00 H
|
| 35 |
+
ATOM 25 N GLY A 3 5.851 -7.738 -2.363 1.00 0.00 N
|
| 36 |
+
ATOM 26 CA GLY A 3 6.352 -7.109 -3.575 1.00 0.00 C
|
| 37 |
+
ATOM 27 C GLY A 3 5.253 -6.737 -4.552 1.00 0.00 C
|
| 38 |
+
ATOM 28 O GLY A 3 5.512 -6.091 -5.569 1.00 0.00 O
|
| 39 |
+
ATOM 29 H GLY A 3 5.418 -7.164 -1.654 1.00 0.00 H
|
| 40 |
+
ATOM 30 1HA GLY A 3 6.907 -6.208 -3.314 1.00 0.00 H
|
| 41 |
+
ATOM 31 2HA GLY A 3 7.048 -7.783 -4.073 1.00 0.00 H
|
| 42 |
+
ATOM 32 N TYR A 4 4.055 -7.042 -4.236 1.00 0.00 N
|
| 43 |
+
ATOM 33 CA TYR A 4 2.882 -6.645 -5.008 1.00 0.00 C
|
| 44 |
+
ATOM 34 C TYR A 4 2.240 -5.394 -4.421 1.00 0.00 C
|
| 45 |
+
ATOM 35 O TYR A 4 2.138 -5.256 -3.200 1.00 0.00 O
|
| 46 |
+
ATOM 36 CB TYR A 4 1.859 -7.784 -5.055 1.00 0.00 C
|
| 47 |
+
ATOM 37 CG TYR A 4 0.569 -7.412 -5.745 1.00 0.00 C
|
| 48 |
+
ATOM 38 CD1 TYR A 4 -0.584 -7.144 -5.011 1.00 0.00 C
|
| 49 |
+
ATOM 39 CD2 TYR A 4 0.500 -7.330 -7.132 1.00 0.00 C
|
| 50 |
+
ATOM 40 CE1 TYR A 4 -1.776 -6.803 -5.643 1.00 0.00 C
|
| 51 |
+
ATOM 41 CE2 TYR A 4 -0.686 -6.991 -7.774 1.00 0.00 C
|
| 52 |
+
ATOM 42 CZ TYR A 4 -1.817 -6.729 -7.022 1.00 0.00 C
|
| 53 |
+
ATOM 43 OH TYR A 4 -2.994 -6.392 -7.653 1.00 0.00 O
|
| 54 |
+
ATOM 44 H TYR A 4 3.929 -7.592 -3.398 1.00 0.00 H
|
| 55 |
+
ATOM 45 HA TYR A 4 3.198 -6.419 -6.027 1.00 0.00 H
|
| 56 |
+
ATOM 46 1HB TYR A 4 2.291 -8.640 -5.576 1.00 0.00 H
|
| 57 |
+
ATOM 47 2HB TYR A 4 1.623 -8.103 -4.040 1.00 0.00 H
|
| 58 |
+
ATOM 48 HD1 TYR A 4 -0.562 -7.200 -3.922 1.00 0.00 H
|
| 59 |
+
ATOM 49 HD2 TYR A 4 1.385 -7.534 -7.735 1.00 0.00 H
|
| 60 |
+
ATOM 50 HE1 TYR A 4 -2.667 -6.597 -5.051 1.00 0.00 H
|
| 61 |
+
ATOM 51 HE2 TYR A 4 -0.720 -6.934 -8.862 1.00 0.00 H
|
| 62 |
+
ATOM 52 HH TYR A 4 -2.856 -6.385 -8.603 1.00 0.00 H
|
| 63 |
+
ATOM 53 N VAL A 5 1.770 -4.622 -5.314 1.00 0.00 N
|
| 64 |
+
ATOM 54 CA VAL A 5 1.110 -3.414 -4.831 1.00 0.00 C
|
| 65 |
+
ATOM 55 C VAL A 5 -0.402 -3.551 -4.993 1.00 0.00 C
|
| 66 |
+
ATOM 56 O VAL A 5 -0.921 -3.484 -6.109 1.00 0.00 O
|
| 67 |
+
ATOM 57 CB VAL A 5 1.614 -2.156 -5.573 1.00 0.00 C
|
| 68 |
+
ATOM 58 CG1 VAL A 5 0.886 -0.908 -5.078 1.00 0.00 C
|
| 69 |
+
ATOM 59 CG2 VAL A 5 3.124 -2.002 -5.398 1.00 0.00 C
|
| 70 |
+
ATOM 60 H VAL A 5 1.824 -4.789 -6.309 1.00 0.00 H
|
| 71 |
+
ATOM 61 HA VAL A 5 1.337 -3.296 -3.771 1.00 0.00 H
|
| 72 |
+
ATOM 62 HB VAL A 5 1.383 -2.254 -6.634 1.00 0.00 H
|
| 73 |
+
ATOM 63 1HG1 VAL A 5 1.256 -0.034 -5.614 1.00 0.00 H
|
| 74 |
+
ATOM 64 2HG1 VAL A 5 -0.184 -1.016 -5.256 1.00 0.00 H
|
| 75 |
+
ATOM 65 3HG1 VAL A 5 1.066 -0.781 -4.011 1.00 0.00 H
|
| 76 |
+
ATOM 66 1HG2 VAL A 5 3.463 -1.112 -5.927 1.00 0.00 H
|
| 77 |
+
ATOM 67 2HG2 VAL A 5 3.360 -1.906 -4.338 1.00 0.00 H
|
| 78 |
+
ATOM 68 3HG2 VAL A 5 3.629 -2.879 -5.804 1.00 0.00 H
|
| 79 |
+
ATOM 69 N PRO A 6 -1.116 -3.450 -3.936 1.00 0.00 N
|
| 80 |
+
ATOM 70 CA PRO A 6 -2.569 -3.633 -3.966 1.00 0.00 C
|
| 81 |
+
ATOM 71 C PRO A 6 -3.330 -2.310 -3.998 1.00 0.00 C
|
| 82 |
+
ATOM 72 O PRO A 6 -2.834 -1.296 -3.499 1.00 0.00 O
|
| 83 |
+
ATOM 73 CB PRO A 6 -2.854 -4.396 -2.670 1.00 0.00 C
|
| 84 |
+
ATOM 74 CG PRO A 6 -1.639 -4.184 -1.826 1.00 0.00 C
|
| 85 |
+
ATOM 75 CD PRO A 6 -0.503 -3.776 -2.720 1.00 0.00 C
|
| 86 |
+
ATOM 76 HA PRO A 6 -2.839 -4.238 -4.844 1.00 0.00 H
|
| 87 |
+
ATOM 77 1HB PRO A 6 -3.768 -4.007 -2.198 1.00 0.00 H
|
| 88 |
+
ATOM 78 2HB PRO A 6 -3.033 -5.459 -2.891 1.00 0.00 H
|
| 89 |
+
ATOM 79 1HG PRO A 6 -1.833 -3.410 -1.069 1.00 0.00 H
|
| 90 |
+
ATOM 80 2HG PRO A 6 -1.390 -5.106 -1.281 1.00 0.00 H
|
| 91 |
+
ATOM 81 1HD PRO A 6 0.009 -2.903 -2.288 1.00 0.00 H
|
| 92 |
+
ATOM 82 2HD PRO A 6 0.195 -4.618 -2.834 1.00 0.00 H
|
| 93 |
+
ATOM 83 N GLU A 7 -4.450 -2.247 -4.527 1.00 0.00 N
|
| 94 |
+
ATOM 84 CA GLU A 7 -5.253 -1.083 -4.891 1.00 0.00 C
|
| 95 |
+
ATOM 85 C GLU A 7 -6.479 -0.955 -3.992 1.00 0.00 C
|
| 96 |
+
ATOM 86 O GLU A 7 -7.114 0.101 -3.946 1.00 0.00 O
|
| 97 |
+
ATOM 87 CB GLU A 7 -5.682 -1.164 -6.358 1.00 0.00 C
|
| 98 |
+
ATOM 88 CG GLU A 7 -4.526 -1.080 -7.344 1.00 0.00 C
|
| 99 |
+
ATOM 89 CD GLU A 7 -4.971 -1.116 -8.797 1.00 0.00 C
|
| 100 |
+
ATOM 90 OE1 GLU A 7 -5.295 -0.045 -9.359 1.00 0.00 O
|
| 101 |
+
ATOM 91 OE2 GLU A 7 -4.999 -2.224 -9.377 1.00 0.00 O
|
| 102 |
+
ATOM 92 H GLU A 7 -4.812 -3.172 -4.711 1.00 0.00 H
|
| 103 |
+
ATOM 93 HA GLU A 7 -4.646 -0.187 -4.755 1.00 0.00 H
|
| 104 |
+
ATOM 94 1HB GLU A 7 -6.209 -2.103 -6.532 1.00 0.00 H
|
| 105 |
+
ATOM 95 2HB GLU A 7 -6.376 -0.353 -6.579 1.00 0.00 H
|
| 106 |
+
ATOM 96 1HG GLU A 7 -3.980 -0.153 -7.170 1.00 0.00 H
|
| 107 |
+
ATOM 97 2HG GLU A 7 -3.845 -1.910 -7.161 1.00 0.00 H
|
| 108 |
+
ATOM 98 N THR A 8 -6.707 -2.071 -3.440 1.00 0.00 N
|
| 109 |
+
ATOM 99 CA THR A 8 -7.778 -1.961 -2.456 1.00 0.00 C
|
| 110 |
+
ATOM 100 C THR A 8 -7.334 -2.523 -1.109 1.00 0.00 C
|
| 111 |
+
ATOM 101 O THR A 8 -6.355 -3.267 -1.033 1.00 0.00 O
|
| 112 |
+
ATOM 102 CB THR A 8 -9.047 -2.694 -2.928 1.00 0.00 C
|
| 113 |
+
ATOM 103 OG1 THR A 8 -8.791 -4.103 -2.969 1.00 0.00 O
|
| 114 |
+
ATOM 104 CG2 THR A 8 -9.469 -2.225 -4.317 1.00 0.00 C
|
| 115 |
+
ATOM 105 H THR A 8 -6.266 -2.967 -3.589 1.00 0.00 H
|
| 116 |
+
ATOM 106 HA THR A 8 -8.021 -0.906 -2.326 1.00 0.00 H
|
| 117 |
+
ATOM 107 HB THR A 8 -9.860 -2.500 -2.229 1.00 0.00 H
|
| 118 |
+
ATOM 108 HG1 THR A 8 -7.887 -4.271 -2.693 1.00 0.00 H
|
| 119 |
+
ATOM 109 1HG2 THR A 8 -10.368 -2.759 -4.624 1.00 0.00 H
|
| 120 |
+
ATOM 110 2HG2 THR A 8 -9.673 -1.155 -4.293 1.00 0.00 H
|
| 121 |
+
ATOM 111 3HG2 THR A 8 -8.668 -2.425 -5.027 1.00 0.00 H
|
| 122 |
+
ATOM 112 N TRP A 9 -8.001 -2.340 -0.182 1.00 0.00 N
|
| 123 |
+
ATOM 113 CA TRP A 9 -7.672 -2.775 1.172 1.00 0.00 C
|
| 124 |
+
ATOM 114 C TRP A 9 -7.824 -4.286 1.310 1.00 0.00 C
|
| 125 |
+
ATOM 115 O TRP A 9 -6.992 -4.945 1.938 1.00 0.00 O
|
| 126 |
+
ATOM 116 CB TRP A 9 -8.561 -2.064 2.196 1.00 0.00 C
|
| 127 |
+
ATOM 117 CG TRP A 9 -7.827 -1.087 3.065 1.00 0.00 C
|
| 128 |
+
ATOM 118 CD1 TRP A 9 -7.809 0.274 2.940 1.00 0.00 C
|
| 129 |
+
ATOM 119 CD2 TRP A 9 -7.000 -1.398 4.190 1.00 0.00 C
|
| 130 |
+
ATOM 120 NE1 TRP A 9 -7.020 0.829 3.921 1.00 0.00 N
|
| 131 |
+
ATOM 121 CE2 TRP A 9 -6.513 -0.175 4.701 1.00 0.00 C
|
| 132 |
+
ATOM 122 CE3 TRP A 9 -6.625 -2.594 4.817 1.00 0.00 C
|
| 133 |
+
ATOM 123 CZ2 TRP A 9 -5.667 -0.114 5.812 1.00 0.00 C
|
| 134 |
+
ATOM 124 CZ3 TRP A 9 -5.784 -2.531 5.922 1.00 0.00 C
|
| 135 |
+
ATOM 125 CH2 TRP A 9 -5.316 -1.298 6.407 1.00 0.00 C
|
| 136 |
+
ATOM 126 H TRP A 9 -8.866 -1.843 -0.343 1.00 0.00 H
|
| 137 |
+
ATOM 127 HA TRP A 9 -6.633 -2.517 1.375 1.00 0.00 H
|
| 138 |
+
ATOM 128 1HB TRP A 9 -9.355 -1.526 1.677 1.00 0.00 H
|
| 139 |
+
ATOM 129 2HB TRP A 9 -9.034 -2.803 2.842 1.00 0.00 H
|
| 140 |
+
ATOM 130 HD1 TRP A 9 -8.342 0.836 2.175 1.00 0.00 H
|
| 141 |
+
ATOM 131 HE1 TRP A 9 -6.843 1.815 4.046 1.00 0.00 H
|
| 142 |
+
ATOM 132 HE3 TRP A 9 -6.987 -3.553 4.447 1.00 0.00 H
|
| 143 |
+
ATOM 133 HZ2 TRP A 9 -5.293 0.832 6.204 1.00 0.00 H
|
| 144 |
+
ATOM 134 HZ3 TRP A 9 -5.495 -3.465 6.404 1.00 0.00 H
|
| 145 |
+
ATOM 135 HH2 TRP A 9 -4.658 -1.286 7.276 1.00 0.00 H
|
| 146 |
+
ATOM 136 N GLU A 10 -8.772 -4.881 0.812 1.00 0.00 N
|
| 147 |
+
ATOM 137 CA GLU A 10 -8.960 -6.328 0.783 1.00 0.00 C
|
| 148 |
+
ATOM 138 C GLU A 10 -7.781 -7.024 0.109 1.00 0.00 C
|
| 149 |
+
ATOM 139 O GLU A 10 -7.331 -8.077 0.566 1.00 0.00 O
|
| 150 |
+
ATOM 140 CB GLU A 10 -10.264 -6.688 0.066 1.00 0.00 C
|
| 151 |
+
ATOM 141 CG GLU A 10 -11.516 -6.355 0.863 1.00 0.00 C
|
| 152 |
+
ATOM 142 CD GLU A 10 -12.792 -6.437 0.039 1.00 0.00 C
|
| 153 |
+
ATOM 143 OE1 GLU A 10 -13.614 -7.350 0.282 1.00 0.00 O
|
| 154 |
+
ATOM 144 OE2 GLU A 10 -12.970 -5.582 -0.857 1.00 0.00 O
|
| 155 |
+
ATOM 145 H GLU A 10 -9.471 -4.286 0.391 1.00 0.00 H
|
| 156 |
+
ATOM 146 HA GLU A 10 -9.017 -6.690 1.810 1.00 0.00 H
|
| 157 |
+
ATOM 147 1HB GLU A 10 -10.315 -6.157 -0.885 1.00 0.00 H
|
| 158 |
+
ATOM 148 2HB GLU A 10 -10.275 -7.755 -0.154 1.00 0.00 H
|
| 159 |
+
ATOM 149 1HG GLU A 10 -11.596 -7.048 1.700 1.00 0.00 H
|
| 160 |
+
ATOM 150 2HG GLU A 10 -11.419 -5.349 1.268 1.00 0.00 H
|
| 161 |
+
ATOM 151 N GLU A 11 -7.235 -6.396 -0.731 1.00 0.00 N
|
| 162 |
+
ATOM 152 CA GLU A 11 -6.083 -6.975 -1.417 1.00 0.00 C
|
| 163 |
+
ATOM 153 C GLU A 11 -4.809 -6.805 -0.595 1.00 0.00 C
|
| 164 |
+
ATOM 154 O GLU A 11 -3.951 -7.691 -0.580 1.00 0.00 O
|
| 165 |
+
ATOM 155 CB GLU A 11 -5.906 -6.342 -2.799 1.00 0.00 C
|
| 166 |
+
ATOM 156 CG GLU A 11 -7.002 -6.708 -3.789 1.00 0.00 C
|
| 167 |
+
ATOM 157 CD GLU A 11 -6.682 -6.298 -5.217 1.00 0.00 C
|
| 168 |
+
ATOM 158 OE1 GLU A 11 -6.311 -7.174 -6.031 1.00 0.00 O
|
| 169 |
+
ATOM 159 OE2 GLU A 11 -6.803 -5.091 -5.525 1.00 0.00 O
|
| 170 |
+
ATOM 160 H GLU A 11 -7.545 -5.469 -0.986 1.00 0.00 H
|
| 171 |
+
ATOM 161 HA GLU A 11 -6.257 -8.044 -1.544 1.00 0.00 H
|
| 172 |
+
ATOM 162 1HB GLU A 11 -5.885 -5.256 -2.702 1.00 0.00 H
|
| 173 |
+
ATOM 163 2HB GLU A 11 -4.950 -6.652 -3.221 1.00 0.00 H
|
| 174 |
+
ATOM 164 1HG GLU A 11 -7.156 -7.786 -3.762 1.00 0.00 H
|
| 175 |
+
ATOM 165 2HG GLU A 11 -7.930 -6.228 -3.481 1.00 0.00 H
|
| 176 |
+
ATOM 166 N TRP A 12 -4.730 -5.838 0.102 1.00 0.00 N
|
| 177 |
+
ATOM 167 CA TRP A 12 -3.589 -5.605 0.982 1.00 0.00 C
|
| 178 |
+
ATOM 168 C TRP A 12 -3.460 -6.722 2.012 1.00 0.00 C
|
| 179 |
+
ATOM 169 O TRP A 12 -2.354 -7.184 2.301 1.00 0.00 O
|
| 180 |
+
ATOM 170 CB TRP A 12 -3.722 -4.254 1.689 1.00 0.00 C
|
| 181 |
+
ATOM 171 CG TRP A 12 -2.624 -3.286 1.363 1.00 0.00 C
|
| 182 |
+
ATOM 172 CD1 TRP A 12 -2.437 -2.618 0.185 1.00 0.00 C
|
| 183 |
+
ATOM 173 CD2 TRP A 12 -1.558 -2.882 2.227 1.00 0.00 C
|
| 184 |
+
ATOM 174 NE1 TRP A 12 -1.319 -1.822 0.265 1.00 0.00 N
|
| 185 |
+
ATOM 175 CE2 TRP A 12 -0.761 -1.965 1.507 1.00 0.00 C
|
| 186 |
+
ATOM 176 CE3 TRP A 12 -1.199 -3.205 3.543 1.00 0.00 C
|
| 187 |
+
ATOM 177 CZ2 TRP A 12 0.375 -1.367 2.059 1.00 0.00 C
|
| 188 |
+
ATOM 178 CZ3 TRP A 12 -0.068 -2.610 4.090 1.00 0.00 C
|
| 189 |
+
ATOM 179 CH2 TRP A 12 0.704 -1.701 3.347 1.00 0.00 C
|
| 190 |
+
ATOM 180 H TRP A 12 -5.480 -5.162 0.079 1.00 0.00 H
|
| 191 |
+
ATOM 181 HA TRP A 12 -2.682 -5.593 0.377 1.00 0.00 H
|
| 192 |
+
ATOM 182 1HB TRP A 12 -4.672 -3.793 1.417 1.00 0.00 H
|
| 193 |
+
ATOM 183 2HB TRP A 12 -3.729 -4.407 2.768 1.00 0.00 H
|
| 194 |
+
ATOM 184 HD1 TRP A 12 -3.080 -2.704 -0.689 1.00 0.00 H
|
| 195 |
+
ATOM 185 HE1 TRP A 12 -0.965 -1.229 -0.472 1.00 0.00 H
|
| 196 |
+
ATOM 186 HE3 TRP A 12 -1.796 -3.906 4.126 1.00 0.00 H
|
| 197 |
+
ATOM 187 HZ2 TRP A 12 0.986 -0.658 1.500 1.00 0.00 H
|
| 198 |
+
ATOM 188 HZ3 TRP A 12 0.206 -2.868 5.113 1.00 0.00 H
|
| 199 |
+
ATOM 189 HH2 TRP A 12 1.585 -1.253 3.808 1.00 0.00 H
|
| 200 |
+
ATOM 190 N ALA A 13 -4.392 -7.325 2.399 1.00 0.00 N
|
| 201 |
+
ATOM 191 CA ALA A 13 -4.418 -8.364 3.425 1.00 0.00 C
|
| 202 |
+
ATOM 192 C ALA A 13 -3.831 -9.670 2.899 1.00 0.00 C
|
| 203 |
+
ATOM 193 O ALA A 13 -3.236 -10.441 3.657 1.00 0.00 O
|
| 204 |
+
ATOM 194 CB ALA A 13 -5.845 -8.587 3.920 1.00 0.00 C
|
| 205 |
+
ATOM 195 H ALA A 13 -5.254 -7.063 1.943 1.00 0.00 H
|
| 206 |
+
ATOM 196 HA ALA A 13 -3.803 -8.030 4.261 1.00 0.00 H
|
| 207 |
+
ATOM 197 1HB ALA A 13 -5.848 -9.364 4.684 1.00 0.00 H
|
| 208 |
+
ATOM 198 2HB ALA A 13 -6.232 -7.660 4.344 1.00 0.00 H
|
| 209 |
+
ATOM 199 3HB ALA A 13 -6.475 -8.896 3.087 1.00 0.00 H
|
| 210 |
+
ATOM 200 N ARG A 14 -3.762 -9.820 1.653 1.00 0.00 N
|
| 211 |
+
ATOM 201 CA ARG A 14 -3.311 -11.087 1.087 1.00 0.00 C
|
| 212 |
+
ATOM 202 C ARG A 14 -2.137 -10.875 0.137 1.00 0.00 C
|
| 213 |
+
ATOM 203 O ARG A 14 -1.652 -11.825 -0.481 1.00 0.00 O
|
| 214 |
+
ATOM 204 CB ARG A 14 -4.458 -11.787 0.354 1.00 0.00 C
|
| 215 |
+
ATOM 205 CG ARG A 14 -5.760 -11.822 1.139 1.00 0.00 C
|
| 216 |
+
ATOM 206 CD ARG A 14 -6.858 -12.552 0.378 1.00 0.00 C
|
| 217 |
+
ATOM 207 NE ARG A 14 -8.011 -11.689 0.136 1.00 0.00 N
|
| 218 |
+
ATOM 208 CZ ARG A 14 -9.176 -12.101 -0.355 1.00 0.00 C
|
| 219 |
+
ATOM 209 NH1 ARG A 14 -9.366 -13.378 -0.669 1.00 0.00 N
|
| 220 |
+
ATOM 210 NH2 ARG A 14 -10.159 -11.231 -0.535 1.00 0.00 N
|
| 221 |
+
ATOM 211 H ARG A 14 -4.018 -9.066 1.031 1.00 0.00 H
|
| 222 |
+
ATOM 212 HA ARG A 14 -2.975 -11.730 1.901 1.00 0.00 H
|
| 223 |
+
ATOM 213 1HB ARG A 14 -4.646 -11.282 -0.593 1.00 0.00 H
|
| 224 |
+
ATOM 214 2HB ARG A 14 -4.171 -12.814 0.126 1.00 0.00 H
|
| 225 |
+
ATOM 215 1HG ARG A 14 -5.600 -12.337 2.087 1.00 0.00 H
|
| 226 |
+
ATOM 216 2HG ARG A 14 -6.096 -10.803 1.332 1.00 0.00 H
|
| 227 |
+
ATOM 217 1HD ARG A 14 -6.472 -12.887 -0.584 1.00 0.00 H
|
| 228 |
+
ATOM 218 2HD ARG A 14 -7.190 -13.414 0.956 1.00 0.00 H
|
| 229 |
+
ATOM 219 HE ARG A 14 -7.918 -10.707 0.358 1.00 0.00 H
|
| 230 |
+
ATOM 220 1HH1 ARG A 14 -8.621 -14.047 -0.535 1.00 0.00 H
|
| 231 |
+
ATOM 221 2HH1 ARG A 14 -10.255 -13.680 -1.041 1.00 0.00 H
|
| 232 |
+
ATOM 222 1HH2 ARG A 14 -10.022 -10.258 -0.299 1.00 0.00 H
|
| 233 |
+
ATOM 223 2HH2 ARG A 14 -11.044 -11.540 -0.907 1.00 0.00 H
|
| 234 |
+
ATOM 224 N ALA A 15 -1.842 -9.692 -0.119 1.00 0.00 N
|
| 235 |
+
ATOM 225 CA ALA A 15 -0.851 -9.408 -1.154 1.00 0.00 C
|
| 236 |
+
ATOM 226 C ALA A 15 0.521 -9.949 -0.763 1.00 0.00 C
|
| 237 |
+
ATOM 227 O ALA A 15 1.056 -9.607 0.292 1.00 0.00 O
|
| 238 |
+
ATOM 228 CB ALA A 15 -0.772 -7.906 -1.417 1.00 0.00 C
|
| 239 |
+
ATOM 229 H ALA A 15 -2.273 -8.923 0.374 1.00 0.00 H
|
| 240 |
+
ATOM 230 HA ALA A 15 -1.164 -9.911 -2.069 1.00 0.00 H
|
| 241 |
+
ATOM 231 1HB ALA A 15 -0.029 -7.711 -2.191 1.00 0.00 H
|
| 242 |
+
ATOM 232 2HB ALA A 15 -1.745 -7.543 -1.748 1.00 0.00 H
|
| 243 |
+
ATOM 233 3HB ALA A 15 -0.486 -7.391 -0.501 1.00 0.00 H
|
| 244 |
+
TER
|
| 245 |
+
score 105.437
|
| 246 |
+
silent_score 105.437
|
| 247 |
+
time 0
|
| 248 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_101_129_0001.pdb
ADDED
|
@@ -0,0 +1,254 @@
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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 SER A 1 C LYS A 15 1.21
|
| 11 |
+
ATOM 1 N SER A 1 -12.088 2.882 -1.062 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA SER A 1 -11.160 2.774 0.060 1.00 0.00 C
|
| 13 |
+
ATOM 3 C SER A 1 -9.728 2.576 -0.425 1.00 0.00 C
|
| 14 |
+
ATOM 4 O SER A 1 -8.773 2.883 0.288 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB SER A 1 -11.561 1.620 0.979 1.00 0.00 C
|
| 16 |
+
ATOM 6 OG SER A 1 -11.507 0.384 0.287 1.00 0.00 O
|
| 17 |
+
ATOM 7 H SER A 1 -12.719 2.117 -1.254 1.00 0.00 H
|
| 18 |
+
ATOM 8 HA SER A 1 -11.198 3.703 0.631 1.00 0.00 H
|
| 19 |
+
ATOM 9 1HB SER A 1 -10.892 1.590 1.839 1.00 0.00 H
|
| 20 |
+
ATOM 10 2HB SER A 1 -12.569 1.788 1.355 1.00 0.00 H
|
| 21 |
+
ATOM 11 HG SER A 1 -11.225 0.593 -0.607 1.00 0.00 H
|
| 22 |
+
ATOM 12 N LEU A 2 -9.505 2.131 -1.478 1.00 0.00 N
|
| 23 |
+
ATOM 13 CA LEU A 2 -8.192 1.745 -1.984 1.00 0.00 C
|
| 24 |
+
ATOM 14 C LEU A 2 -7.684 2.759 -3.004 1.00 0.00 C
|
| 25 |
+
ATOM 15 O LEU A 2 -6.560 2.639 -3.497 1.00 0.00 O
|
| 26 |
+
ATOM 16 CB LEU A 2 -8.248 0.352 -2.615 1.00 0.00 C
|
| 27 |
+
ATOM 17 CG LEU A 2 -6.907 -0.270 -3.007 1.00 0.00 C
|
| 28 |
+
ATOM 18 CD1 LEU A 2 -6.059 -0.526 -1.765 1.00 0.00 C
|
| 29 |
+
ATOM 19 CD2 LEU A 2 -7.124 -1.561 -3.789 1.00 0.00 C
|
| 30 |
+
ATOM 20 H LEU A 2 -10.314 2.014 -2.071 1.00 0.00 H
|
| 31 |
+
ATOM 21 HA LEU A 2 -7.493 1.721 -1.149 1.00 0.00 H
|
| 32 |
+
ATOM 22 1HB LEU A 2 -8.729 -0.328 -1.914 1.00 0.00 H
|
| 33 |
+
ATOM 23 2HB LEU A 2 -8.859 0.403 -3.516 1.00 0.00 H
|
| 34 |
+
ATOM 24 HG LEU A 2 -6.349 0.430 -3.629 1.00 0.00 H
|
| 35 |
+
ATOM 25 1HD1 LEU A 2 -5.107 -0.969 -2.059 1.00 0.00 H
|
| 36 |
+
ATOM 26 2HD1 LEU A 2 -5.876 0.417 -1.249 1.00 0.00 H
|
| 37 |
+
ATOM 27 3HD1 LEU A 2 -6.586 -1.209 -1.099 1.00 0.00 H
|
| 38 |
+
ATOM 28 1HD2 LEU A 2 -6.158 -1.989 -4.060 1.00 0.00 H
|
| 39 |
+
ATOM 29 2HD2 LEU A 2 -7.676 -2.271 -3.173 1.00 0.00 H
|
| 40 |
+
ATOM 30 3HD2 LEU A 2 -7.693 -1.347 -4.694 1.00 0.00 H
|
| 41 |
+
ATOM 31 N GLU A 3 -8.207 3.839 -3.196 1.00 0.00 N
|
| 42 |
+
ATOM 32 CA GLU A 3 -7.996 4.777 -4.295 1.00 0.00 C
|
| 43 |
+
ATOM 33 C GLU A 3 -6.607 5.406 -4.224 1.00 0.00 C
|
| 44 |
+
ATOM 34 O GLU A 3 -5.922 5.527 -5.242 1.00 0.00 O
|
| 45 |
+
ATOM 35 CB GLU A 3 -9.069 5.868 -4.285 1.00 0.00 C
|
| 46 |
+
ATOM 36 CG GLU A 3 -10.405 5.423 -4.861 1.00 0.00 C
|
| 47 |
+
ATOM 37 CD GLU A 3 -11.409 6.557 -4.997 1.00 0.00 C
|
| 48 |
+
ATOM 38 OE1 GLU A 3 -12.545 6.310 -5.460 1.00 0.00 O
|
| 49 |
+
ATOM 39 OE2 GLU A 3 -11.055 7.702 -4.638 1.00 0.00 O
|
| 50 |
+
ATOM 40 H GLU A 3 -8.868 4.073 -2.470 1.00 0.00 H
|
| 51 |
+
ATOM 41 HA GLU A 3 -8.066 4.229 -5.235 1.00 0.00 H
|
| 52 |
+
ATOM 42 1HB GLU A 3 -9.236 6.205 -3.262 1.00 0.00 H
|
| 53 |
+
ATOM 43 2HB GLU A 3 -8.721 6.726 -4.860 1.00 0.00 H
|
| 54 |
+
ATOM 44 1HG GLU A 3 -10.237 4.987 -5.845 1.00 0.00 H
|
| 55 |
+
ATOM 45 2HG GLU A 3 -10.826 4.651 -4.219 1.00 0.00 H
|
| 56 |
+
ATOM 46 N LYS A 4 -6.156 5.584 -3.014 1.00 0.00 N
|
| 57 |
+
ATOM 47 CA LYS A 4 -4.889 6.294 -2.862 1.00 0.00 C
|
| 58 |
+
ATOM 48 C LYS A 4 -3.710 5.400 -3.234 1.00 0.00 C
|
| 59 |
+
ATOM 49 O LYS A 4 -2.799 5.828 -3.946 1.00 0.00 O
|
| 60 |
+
ATOM 50 CB LYS A 4 -4.728 6.806 -1.430 1.00 0.00 C
|
| 61 |
+
ATOM 51 CG LYS A 4 -3.584 7.792 -1.250 1.00 0.00 C
|
| 62 |
+
ATOM 52 CD LYS A 4 -3.561 8.371 0.159 1.00 0.00 C
|
| 63 |
+
ATOM 53 CE LYS A 4 -2.400 9.337 0.350 1.00 0.00 C
|
| 64 |
+
ATOM 54 NZ LYS A 4 -2.381 9.916 1.726 1.00 0.00 N
|
| 65 |
+
ATOM 55 H LYS A 4 -6.638 5.257 -2.189 1.00 0.00 H
|
| 66 |
+
ATOM 56 HA LYS A 4 -4.888 7.149 -3.539 1.00 0.00 H
|
| 67 |
+
ATOM 57 1HB LYS A 4 -5.649 7.295 -1.113 1.00 0.00 H
|
| 68 |
+
ATOM 58 2HB LYS A 4 -4.557 5.964 -0.759 1.00 0.00 H
|
| 69 |
+
ATOM 59 1HG LYS A 4 -2.636 7.288 -1.440 1.00 0.00 H
|
| 70 |
+
ATOM 60 2HG LYS A 4 -3.691 8.607 -1.965 1.00 0.00 H
|
| 71 |
+
ATOM 61 1HD LYS A 4 -4.495 8.900 0.350 1.00 0.00 H
|
| 72 |
+
ATOM 62 2HD LYS A 4 -3.467 7.562 0.883 1.00 0.00 H
|
| 73 |
+
ATOM 63 1HE LYS A 4 -1.460 8.815 0.174 1.00 0.00 H
|
| 74 |
+
ATOM 64 2HE LYS A 4 -2.480 10.149 -0.372 1.00 0.00 H
|
| 75 |
+
ATOM 65 1HZ LYS A 4 -1.600 10.550 1.814 1.00 0.00 H
|
| 76 |
+
ATOM 66 2HZ LYS A 4 -3.242 10.418 1.893 1.00 0.00 H
|
| 77 |
+
ATOM 67 3HZ LYS A 4 -2.289 9.173 2.403 1.00 0.00 H
|
| 78 |
+
ATOM 68 N LEU A 5 -3.715 4.323 -2.705 1.00 0.00 N
|
| 79 |
+
ATOM 69 CA LEU A 5 -2.652 3.358 -2.962 1.00 0.00 C
|
| 80 |
+
ATOM 70 C LEU A 5 -2.619 2.965 -4.435 1.00 0.00 C
|
| 81 |
+
ATOM 71 O LEU A 5 -1.554 2.962 -5.057 1.00 0.00 O
|
| 82 |
+
ATOM 72 CB LEU A 5 -2.838 2.111 -2.093 1.00 0.00 C
|
| 83 |
+
ATOM 73 CG LEU A 5 -1.789 1.009 -2.255 1.00 0.00 C
|
| 84 |
+
ATOM 74 CD1 LEU A 5 -0.415 1.520 -1.835 1.00 0.00 C
|
| 85 |
+
ATOM 75 CD2 LEU A 5 -2.178 -0.222 -1.444 1.00 0.00 C
|
| 86 |
+
ATOM 76 H LEU A 5 -4.462 4.075 -2.072 1.00 0.00 H
|
| 87 |
+
ATOM 77 HA LEU A 5 -1.698 3.819 -2.709 1.00 0.00 H
|
| 88 |
+
ATOM 78 1HB LEU A 5 -2.834 2.413 -1.047 1.00 0.00 H
|
| 89 |
+
ATOM 79 2HB LEU A 5 -3.809 1.672 -2.319 1.00 0.00 H
|
| 90 |
+
ATOM 80 HG LEU A 5 -1.713 0.731 -3.306 1.00 0.00 H
|
| 91 |
+
ATOM 81 1HD1 LEU A 5 0.321 0.725 -1.956 1.00 0.00 H
|
| 92 |
+
ATOM 82 2HD1 LEU A 5 -0.136 2.369 -2.459 1.00 0.00 H
|
| 93 |
+
ATOM 83 3HD1 LEU A 5 -0.446 1.830 -0.791 1.00 0.00 H
|
| 94 |
+
ATOM 84 1HD2 LEU A 5 -1.421 -0.996 -1.572 1.00 0.00 H
|
| 95 |
+
ATOM 85 2HD2 LEU A 5 -2.250 0.045 -0.389 1.00 0.00 H
|
| 96 |
+
ATOM 86 3HD2 LEU A 5 -3.142 -0.596 -1.790 1.00 0.00 H
|
| 97 |
+
ATOM 87 N LEU A 6 -3.689 2.697 -5.083 1.00 0.00 N
|
| 98 |
+
ATOM 88 CA LEU A 6 -3.756 2.196 -6.452 1.00 0.00 C
|
| 99 |
+
ATOM 89 C LEU A 6 -3.562 3.328 -7.455 1.00 0.00 C
|
| 100 |
+
ATOM 90 O LEU A 6 -3.019 3.115 -8.541 1.00 0.00 O
|
| 101 |
+
ATOM 91 CB LEU A 6 -5.096 1.500 -6.703 1.00 0.00 C
|
| 102 |
+
ATOM 92 CG LEU A 6 -5.328 0.185 -5.958 1.00 0.00 C
|
| 103 |
+
ATOM 93 CD1 LEU A 6 -6.730 -0.345 -6.239 1.00 0.00 C
|
| 104 |
+
ATOM 94 CD2 LEU A 6 -4.273 -0.845 -6.349 1.00 0.00 C
|
| 105 |
+
ATOM 95 H LEU A 6 -4.547 2.857 -4.575 1.00 0.00 H
|
| 106 |
+
ATOM 96 HA LEU A 6 -2.955 1.471 -6.594 1.00 0.00 H
|
| 107 |
+
ATOM 97 1HB LEU A 6 -5.899 2.179 -6.420 1.00 0.00 H
|
| 108 |
+
ATOM 98 2HB LEU A 6 -5.184 1.290 -7.769 1.00 0.00 H
|
| 109 |
+
ATOM 99 HG LEU A 6 -5.270 0.360 -4.883 1.00 0.00 H
|
| 110 |
+
ATOM 100 1HD1 LEU A 6 -6.880 -1.281 -5.701 1.00 0.00 H
|
| 111 |
+
ATOM 101 2HD1 LEU A 6 -7.468 0.385 -5.907 1.00 0.00 H
|
| 112 |
+
ATOM 102 3HD1 LEU A 6 -6.846 -0.518 -7.308 1.00 0.00 H
|
| 113 |
+
ATOM 103 1HD2 LEU A 6 -4.454 -1.774 -5.808 1.00 0.00 H
|
| 114 |
+
ATOM 104 2HD2 LEU A 6 -4.328 -1.033 -7.422 1.00 0.00 H
|
| 115 |
+
ATOM 105 3HD2 LEU A 6 -3.283 -0.465 -6.097 1.00 0.00 H
|
| 116 |
+
ATOM 106 N SER A 7 -3.990 4.545 -7.141 1.00 0.00 N
|
| 117 |
+
ATOM 107 CA SER A 7 -3.785 5.705 -8.001 1.00 0.00 C
|
| 118 |
+
ATOM 108 C SER A 7 -2.302 5.941 -8.267 1.00 0.00 C
|
| 119 |
+
ATOM 109 O SER A 7 -1.915 6.299 -9.381 1.00 0.00 O
|
| 120 |
+
ATOM 110 CB SER A 7 -4.403 6.955 -7.373 1.00 0.00 C
|
| 121 |
+
ATOM 111 OG SER A 7 -5.816 6.927 -7.486 1.00 0.00 O
|
| 122 |
+
ATOM 112 H SER A 7 -4.479 4.662 -6.265 1.00 0.00 H
|
| 123 |
+
ATOM 113 HA SER A 7 -4.275 5.518 -8.958 1.00 0.00 H
|
| 124 |
+
ATOM 114 1HB SER A 7 -4.118 7.013 -6.323 1.00 0.00 H
|
| 125 |
+
ATOM 115 2HB SER A 7 -4.011 7.842 -7.868 1.00 0.00 H
|
| 126 |
+
ATOM 116 HG SER A 7 -6.029 6.108 -7.940 1.00 0.00 H
|
| 127 |
+
ATOM 117 N SER A 8 -1.529 5.637 -7.278 1.00 0.00 N
|
| 128 |
+
ATOM 118 CA SER A 8 -0.085 5.794 -7.421 1.00 0.00 C
|
| 129 |
+
ATOM 119 C SER A 8 0.486 4.782 -8.410 1.00 0.00 C
|
| 130 |
+
ATOM 120 O SER A 8 1.460 5.070 -9.108 1.00 0.00 O
|
| 131 |
+
ATOM 121 CB SER A 8 0.608 5.641 -6.067 1.00 0.00 C
|
| 132 |
+
ATOM 122 OG SER A 8 0.512 4.306 -5.600 1.00 0.00 O
|
| 133 |
+
ATOM 123 H SER A 8 -1.902 5.292 -6.405 1.00 0.00 H
|
| 134 |
+
ATOM 124 HA SER A 8 0.118 6.795 -7.805 1.00 0.00 H
|
| 135 |
+
ATOM 125 1HB SER A 8 1.656 5.924 -6.161 1.00 0.00 H
|
| 136 |
+
ATOM 126 2HB SER A 8 0.150 6.317 -5.346 1.00 0.00 H
|
| 137 |
+
ATOM 127 HG SER A 8 0.023 3.825 -6.272 1.00 0.00 H
|
| 138 |
+
ATOM 128 N LEU A 9 -0.148 3.694 -8.638 1.00 0.00 N
|
| 139 |
+
ATOM 129 CA LEU A 9 0.269 2.632 -9.547 1.00 0.00 C
|
| 140 |
+
ATOM 130 C LEU A 9 -0.459 2.742 -10.883 1.00 0.00 C
|
| 141 |
+
ATOM 131 O LEU A 9 -0.121 2.040 -11.838 1.00 0.00 O
|
| 142 |
+
ATOM 132 CB LEU A 9 0.007 1.259 -8.922 1.00 0.00 C
|
| 143 |
+
ATOM 133 CG LEU A 9 0.822 0.915 -7.674 1.00 0.00 C
|
| 144 |
+
ATOM 134 CD1 LEU A 9 0.351 -0.409 -7.082 1.00 0.00 C
|
| 145 |
+
ATOM 135 CD2 LEU A 9 2.309 0.861 -8.004 1.00 0.00 C
|
| 146 |
+
ATOM 136 H LEU A 9 -1.013 3.592 -8.126 1.00 0.00 H
|
| 147 |
+
ATOM 137 HA LEU A 9 1.338 2.733 -9.730 1.00 0.00 H
|
| 148 |
+
ATOM 138 1HB LEU A 9 -1.046 1.196 -8.650 1.00 0.00 H
|
| 149 |
+
ATOM 139 2HB LEU A 9 0.215 0.492 -9.668 1.00 0.00 H
|
| 150 |
+
ATOM 140 HG LEU A 9 0.657 1.676 -6.910 1.00 0.00 H
|
| 151 |
+
ATOM 141 1HD1 LEU A 9 0.940 -0.641 -6.194 1.00 0.00 H
|
| 152 |
+
ATOM 142 2HD1 LEU A 9 -0.701 -0.331 -6.808 1.00 0.00 H
|
| 153 |
+
ATOM 143 3HD1 LEU A 9 0.477 -1.202 -7.818 1.00 0.00 H
|
| 154 |
+
ATOM 144 1HD2 LEU A 9 2.873 0.616 -7.104 1.00 0.00 H
|
| 155 |
+
ATOM 145 2HD2 LEU A 9 2.486 0.098 -8.762 1.00 0.00 H
|
| 156 |
+
ATOM 146 3HD2 LEU A 9 2.633 1.831 -8.382 1.00 0.00 H
|
| 157 |
+
ATOM 147 N GLY A 10 -1.489 3.762 -11.025 1.00 0.00 N
|
| 158 |
+
ATOM 148 CA GLY A 10 -2.250 3.925 -12.254 1.00 0.00 C
|
| 159 |
+
ATOM 149 C GLY A 10 -3.312 2.859 -12.444 1.00 0.00 C
|
| 160 |
+
ATOM 150 O GLY A 10 -3.605 2.461 -13.574 1.00 0.00 O
|
| 161 |
+
ATOM 151 H GLY A 10 -1.679 4.374 -10.244 1.00 0.00 H
|
| 162 |
+
ATOM 152 1HA GLY A 10 -2.732 4.903 -12.256 1.00 0.00 H
|
| 163 |
+
ATOM 153 2HA GLY A 10 -1.573 3.899 -13.107 1.00 0.00 H
|
| 164 |
+
ATOM 154 N ILE A 11 -3.761 2.298 -11.457 1.00 0.00 N
|
| 165 |
+
ATOM 155 CA ILE A 11 -4.767 1.241 -11.447 1.00 0.00 C
|
| 166 |
+
ATOM 156 C ILE A 11 -6.085 1.789 -10.905 1.00 0.00 C
|
| 167 |
+
ATOM 157 O ILE A 11 -6.098 2.538 -9.926 1.00 0.00 O
|
| 168 |
+
ATOM 158 CB ILE A 11 -4.305 0.029 -10.607 1.00 0.00 C
|
| 169 |
+
ATOM 159 CG1 ILE A 11 -3.045 -0.595 -11.218 1.00 0.00 C
|
| 170 |
+
ATOM 160 CG2 ILE A 11 -5.428 -1.006 -10.490 1.00 0.00 C
|
| 171 |
+
ATOM 161 CD1 ILE A 11 -2.407 -1.674 -10.354 1.00 0.00 C
|
| 172 |
+
ATOM 162 H ILE A 11 -3.378 2.621 -10.580 1.00 0.00 H
|
| 173 |
+
ATOM 163 HA ILE A 11 -4.925 0.904 -12.471 1.00 0.00 H
|
| 174 |
+
ATOM 164 HB ILE A 11 -4.028 0.363 -9.608 1.00 0.00 H
|
| 175 |
+
ATOM 165 1HG1 ILE A 11 -3.289 -1.034 -12.185 1.00 0.00 H
|
| 176 |
+
ATOM 166 2HG1 ILE A 11 -2.301 0.183 -11.392 1.00 0.00 H
|
| 177 |
+
ATOM 167 1HG2 ILE A 11 -5.083 -1.852 -9.896 1.00 0.00 H
|
| 178 |
+
ATOM 168 2HG2 ILE A 11 -6.292 -0.552 -10.007 1.00 0.00 H
|
| 179 |
+
ATOM 169 3HG2 ILE A 11 -5.709 -1.352 -11.485 1.00 0.00 H
|
| 180 |
+
ATOM 170 1HD1 ILE A 11 -1.521 -2.065 -10.855 1.00 0.00 H
|
| 181 |
+
ATOM 171 2HD1 ILE A 11 -2.121 -1.248 -9.392 1.00 0.00 H
|
| 182 |
+
ATOM 172 3HD1 ILE A 11 -3.120 -2.482 -10.196 1.00 0.00 H
|
| 183 |
+
ATOM 173 N ARG A 12 -7.197 1.253 -11.339 1.00 0.00 N
|
| 184 |
+
ATOM 174 CA ARG A 12 -8.524 1.645 -10.874 1.00 0.00 C
|
| 185 |
+
ATOM 175 C ARG A 12 -8.958 0.799 -9.682 1.00 0.00 C
|
| 186 |
+
ATOM 176 O ARG A 12 -8.812 -0.425 -9.697 1.00 0.00 O
|
| 187 |
+
ATOM 177 CB ARG A 12 -9.548 1.523 -12.005 1.00 0.00 C
|
| 188 |
+
ATOM 178 CG ARG A 12 -10.942 1.995 -11.627 1.00 0.00 C
|
| 189 |
+
ATOM 179 CD ARG A 12 -11.861 2.068 -12.838 1.00 0.00 C
|
| 190 |
+
ATOM 180 NE ARG A 12 -11.644 3.291 -13.606 1.00 0.00 N
|
| 191 |
+
ATOM 181 CZ ARG A 12 -12.488 4.318 -13.650 1.00 0.00 C
|
| 192 |
+
ATOM 182 NH1 ARG A 12 -13.628 4.289 -12.968 1.00 0.00 N
|
| 193 |
+
ATOM 183 NH2 ARG A 12 -12.192 5.382 -14.382 1.00 0.00 N
|
| 194 |
+
ATOM 184 H ARG A 12 -7.115 0.527 -12.036 1.00 0.00 H
|
| 195 |
+
ATOM 185 HA ARG A 12 -8.484 2.686 -10.552 1.00 0.00 H
|
| 196 |
+
ATOM 186 1HB ARG A 12 -9.214 2.106 -12.862 1.00 0.00 H
|
| 197 |
+
ATOM 187 2HB ARG A 12 -9.617 0.483 -12.323 1.00 0.00 H
|
| 198 |
+
ATOM 188 1HG ARG A 12 -11.378 1.302 -10.908 1.00 0.00 H
|
| 199 |
+
ATOM 189 2HG ARG A 12 -10.882 2.989 -11.183 1.00 0.00 H
|
| 200 |
+
ATOM 190 1HD ARG A 12 -11.672 1.215 -13.490 1.00 0.00 H
|
| 201 |
+
ATOM 191 2HD ARG A 12 -12.899 2.050 -12.508 1.00 0.00 H
|
| 202 |
+
ATOM 192 HE ARG A 12 -10.790 3.363 -14.144 1.00 0.00 H
|
| 203 |
+
ATOM 193 1HH1 ARG A 12 -13.861 3.481 -12.408 1.00 0.00 H
|
| 204 |
+
ATOM 194 2HH1 ARG A 12 -14.261 5.075 -13.009 1.00 0.00 H
|
| 205 |
+
ATOM 195 1HH2 ARG A 12 -11.327 5.411 -14.905 1.00 0.00 H
|
| 206 |
+
ATOM 196 2HH2 ARG A 12 -12.830 6.163 -14.418 1.00 0.00 H
|
| 207 |
+
ATOM 197 N ALA A 13 -9.329 1.395 -8.653 1.00 0.00 N
|
| 208 |
+
ATOM 198 CA ALA A 13 -9.672 0.616 -7.465 1.00 0.00 C
|
| 209 |
+
ATOM 199 C ALA A 13 -10.954 1.134 -6.820 1.00 0.00 C
|
| 210 |
+
ATOM 200 O ALA A 13 -11.469 2.186 -7.206 1.00 0.00 O
|
| 211 |
+
ATOM 201 CB ALA A 13 -8.524 0.647 -6.459 1.00 0.00 C
|
| 212 |
+
ATOM 202 H ALA A 13 -9.399 2.402 -8.618 1.00 0.00 H
|
| 213 |
+
ATOM 203 HA ALA A 13 -9.843 -0.415 -7.774 1.00 0.00 H
|
| 214 |
+
ATOM 204 1HB ALA A 13 -8.795 0.062 -5.580 1.00 0.00 H
|
| 215 |
+
ATOM 205 2HB ALA A 13 -7.629 0.223 -6.915 1.00 0.00 H
|
| 216 |
+
ATOM 206 3HB ALA A 13 -8.328 1.676 -6.163 1.00 0.00 H
|
| 217 |
+
ATOM 207 N SER A 14 -11.418 0.274 -5.964 1.00 0.00 N
|
| 218 |
+
ATOM 208 CA SER A 14 -12.524 0.607 -5.073 1.00 0.00 C
|
| 219 |
+
ATOM 209 C SER A 14 -12.235 1.881 -4.286 1.00 0.00 C
|
| 220 |
+
ATOM 210 O SER A 14 -11.092 2.339 -4.234 1.00 0.00 O
|
| 221 |
+
ATOM 211 CB SER A 14 -12.802 -0.546 -4.108 1.00 0.00 C
|
| 222 |
+
ATOM 212 OG SER A 14 -11.801 -0.617 -3.108 1.00 0.00 O
|
| 223 |
+
ATOM 213 H SER A 14 -11.005 -0.646 -5.913 1.00 0.00 H
|
| 224 |
+
ATOM 214 HA SER A 14 -13.416 0.778 -5.677 1.00 0.00 H
|
| 225 |
+
ATOM 215 1HB SER A 14 -13.777 -0.404 -3.643 1.00 0.00 H
|
| 226 |
+
ATOM 216 2HB SER A 14 -12.836 -1.483 -4.662 1.00 0.00 H
|
| 227 |
+
ATOM 217 HG SER A 14 -11.187 0.097 -3.297 1.00 0.00 H
|
| 228 |
+
ATOM 218 N LYS A 15 -13.308 2.576 -3.595 1.00 0.00 N
|
| 229 |
+
ATOM 219 CA LYS A 15 -13.239 3.856 -2.895 1.00 0.00 C
|
| 230 |
+
ATOM 220 C LYS A 15 -12.173 3.829 -1.804 1.00 0.00 C
|
| 231 |
+
ATOM 221 O LYS A 15 -11.389 4.768 -1.666 1.00 0.00 O
|
| 232 |
+
ATOM 222 CB LYS A 15 -14.598 4.212 -2.292 1.00 0.00 C
|
| 233 |
+
ATOM 223 CG LYS A 15 -14.686 5.636 -1.763 1.00 0.00 C
|
| 234 |
+
ATOM 224 CD LYS A 15 -16.100 5.978 -1.310 1.00 0.00 C
|
| 235 |
+
ATOM 225 CE LYS A 15 -16.183 7.391 -0.751 1.00 0.00 C
|
| 236 |
+
ATOM 226 NZ LYS A 15 -17.570 7.735 -0.317 1.00 0.00 N
|
| 237 |
+
ATOM 227 H LYS A 15 -14.187 2.080 -3.628 1.00 0.00 H
|
| 238 |
+
ATOM 228 HA LYS A 15 -12.964 4.629 -3.613 1.00 0.00 H
|
| 239 |
+
ATOM 229 1HB LYS A 15 -15.376 4.082 -3.045 1.00 0.00 H
|
| 240 |
+
ATOM 230 2HB LYS A 15 -14.821 3.531 -1.470 1.00 0.00 H
|
| 241 |
+
ATOM 231 1HG LYS A 15 -14.007 5.753 -0.918 1.00 0.00 H
|
| 242 |
+
ATOM 232 2HG LYS A 15 -14.388 6.334 -2.545 1.00 0.00 H
|
| 243 |
+
ATOM 233 1HD LYS A 15 -16.784 5.892 -2.155 1.00 0.00 H
|
| 244 |
+
ATOM 234 2HD LYS A 15 -16.415 5.276 -0.538 1.00 0.00 H
|
| 245 |
+
ATOM 235 1HE LYS A 15 -15.513 7.484 0.102 1.00 0.00 H
|
| 246 |
+
ATOM 236 2HE LYS A 15 -15.866 8.103 -1.513 1.00 0.00 H
|
| 247 |
+
ATOM 237 1HZ LYS A 15 -17.586 8.677 0.047 1.00 0.00 H
|
| 248 |
+
ATOM 238 2HZ LYS A 15 -18.197 7.669 -1.107 1.00 0.00 H
|
| 249 |
+
ATOM 239 3HZ LYS A 15 -17.867 7.092 0.403 1.00 0.00 H
|
| 250 |
+
TER
|
| 251 |
+
score 293.193
|
| 252 |
+
silent_score 293.193
|
| 253 |
+
time 0
|
| 254 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_101_158_0001.pdb
ADDED
|
@@ -0,0 +1,247 @@
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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 SER A 1 C VAL A 15 1.32
|
| 11 |
+
ATOM 1 N SER A 1 7.630 -3.645 6.548 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA SER A 1 8.596 -2.954 5.700 1.00 0.00 C
|
| 13 |
+
ATOM 3 C SER A 1 7.975 -2.552 4.367 1.00 0.00 C
|
| 14 |
+
ATOM 4 O SER A 1 6.877 -2.991 4.025 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB SER A 1 9.821 -3.836 5.456 1.00 0.00 C
|
| 16 |
+
ATOM 6 OG SER A 1 9.515 -4.882 4.550 1.00 0.00 O
|
| 17 |
+
ATOM 7 H SER A 1 7.757 -4.629 6.738 1.00 0.00 H
|
| 18 |
+
ATOM 8 HA SER A 1 8.917 -2.045 6.211 1.00 0.00 H
|
| 19 |
+
ATOM 9 1HB SER A 1 10.633 -3.229 5.057 1.00 0.00 H
|
| 20 |
+
ATOM 10 2HB SER A 1 10.161 -4.256 6.402 1.00 0.00 H
|
| 21 |
+
ATOM 11 HG SER A 1 8.591 -4.766 4.314 1.00 0.00 H
|
| 22 |
+
ATOM 12 N PRO A 2 8.686 -1.705 3.601 1.00 0.00 N
|
| 23 |
+
ATOM 13 CA PRO A 2 8.135 -1.108 2.382 1.00 0.00 C
|
| 24 |
+
ATOM 14 C PRO A 2 7.833 -2.144 1.302 1.00 0.00 C
|
| 25 |
+
ATOM 15 O PRO A 2 6.797 -2.064 0.637 1.00 0.00 O
|
| 26 |
+
ATOM 16 CB PRO A 2 9.240 -0.151 1.928 1.00 0.00 C
|
| 27 |
+
ATOM 17 CG PRO A 2 9.972 0.210 3.180 1.00 0.00 C
|
| 28 |
+
ATOM 18 CD PRO A 2 9.944 -0.972 4.106 1.00 0.00 C
|
| 29 |
+
ATOM 19 HA PRO A 2 7.217 -0.556 2.633 1.00 0.00 H
|
| 30 |
+
ATOM 20 1HB PRO A 2 9.887 -0.647 1.190 1.00 0.00 H
|
| 31 |
+
ATOM 21 2HB PRO A 2 8.798 0.725 1.431 1.00 0.00 H
|
| 32 |
+
ATOM 22 1HG PRO A 2 11.009 0.493 2.946 1.00 0.00 H
|
| 33 |
+
ATOM 23 2HG PRO A 2 9.504 1.085 3.655 1.00 0.00 H
|
| 34 |
+
ATOM 24 1HD PRO A 2 10.862 -1.563 3.974 1.00 0.00 H
|
| 35 |
+
ATOM 25 2HD PRO A 2 9.853 -0.622 5.145 1.00 0.00 H
|
| 36 |
+
ATOM 26 N GLY A 3 8.550 -3.161 1.130 1.00 0.00 N
|
| 37 |
+
ATOM 27 CA GLY A 3 8.345 -4.183 0.117 1.00 0.00 C
|
| 38 |
+
ATOM 28 C GLY A 3 7.237 -5.158 0.468 1.00 0.00 C
|
| 39 |
+
ATOM 29 O GLY A 3 6.525 -5.641 -0.414 1.00 0.00 O
|
| 40 |
+
ATOM 30 H GLY A 3 9.329 -3.249 1.767 1.00 0.00 H
|
| 41 |
+
ATOM 31 1HA GLY A 3 8.104 -3.709 -0.835 1.00 0.00 H
|
| 42 |
+
ATOM 32 2HA GLY A 3 9.269 -4.742 -0.028 1.00 0.00 H
|
| 43 |
+
ATOM 33 N GLU A 4 6.831 -5.339 1.508 1.00 0.00 N
|
| 44 |
+
ATOM 34 CA GLU A 4 5.816 -6.244 2.039 1.00 0.00 C
|
| 45 |
+
ATOM 35 C GLU A 4 4.531 -5.493 2.379 1.00 0.00 C
|
| 46 |
+
ATOM 36 O GLU A 4 3.561 -6.093 2.847 1.00 0.00 O
|
| 47 |
+
ATOM 37 CB GLU A 4 6.342 -6.974 3.278 1.00 0.00 C
|
| 48 |
+
ATOM 38 CG GLU A 4 7.505 -7.913 2.990 1.00 0.00 C
|
| 49 |
+
ATOM 39 CD GLU A 4 8.214 -8.392 4.247 1.00 0.00 C
|
| 50 |
+
ATOM 40 OE1 GLU A 4 8.875 -9.454 4.203 1.00 0.00 O
|
| 51 |
+
ATOM 41 OE2 GLU A 4 8.105 -7.701 5.284 1.00 0.00 O
|
| 52 |
+
ATOM 42 H GLU A 4 7.313 -4.716 2.140 1.00 0.00 H
|
| 53 |
+
ATOM 43 HA GLU A 4 5.578 -6.984 1.274 1.00 0.00 H
|
| 54 |
+
ATOM 44 1HB GLU A 4 6.669 -6.244 4.019 1.00 0.00 H
|
| 55 |
+
ATOM 45 2HB GLU A 4 5.537 -7.557 3.726 1.00 0.00 H
|
| 56 |
+
ATOM 46 1HG GLU A 4 7.132 -8.781 2.448 1.00 0.00 H
|
| 57 |
+
ATOM 47 2HG GLU A 4 8.222 -7.400 2.350 1.00 0.00 H
|
| 58 |
+
ATOM 48 N TRP A 5 4.346 -4.238 2.069 1.00 0.00 N
|
| 59 |
+
ATOM 49 CA TRP A 5 3.311 -3.295 2.481 1.00 0.00 C
|
| 60 |
+
ATOM 50 C TRP A 5 1.934 -3.763 2.023 1.00 0.00 C
|
| 61 |
+
ATOM 51 O TRP A 5 0.974 -3.739 2.796 1.00 0.00 O
|
| 62 |
+
ATOM 52 CB TRP A 5 3.601 -1.899 1.922 1.00 0.00 C
|
| 63 |
+
ATOM 53 CG TRP A 5 2.660 -0.839 2.411 1.00 0.00 C
|
| 64 |
+
ATOM 54 CD1 TRP A 5 2.790 -0.080 3.541 1.00 0.00 C
|
| 65 |
+
ATOM 55 CD2 TRP A 5 1.441 -0.426 1.787 1.00 0.00 C
|
| 66 |
+
ATOM 56 NE1 TRP A 5 1.724 0.782 3.656 1.00 0.00 N
|
| 67 |
+
ATOM 57 CE2 TRP A 5 0.883 0.591 2.593 1.00 0.00 C
|
| 68 |
+
ATOM 58 CE3 TRP A 5 0.767 -0.815 0.622 1.00 0.00 C
|
| 69 |
+
ATOM 59 CZ2 TRP A 5 -0.320 1.223 2.271 1.00 0.00 C
|
| 70 |
+
ATOM 60 CZ3 TRP A 5 -0.430 -0.185 0.303 1.00 0.00 C
|
| 71 |
+
ATOM 61 CH2 TRP A 5 -0.960 0.823 1.126 1.00 0.00 C
|
| 72 |
+
ATOM 62 H TRP A 5 5.071 -3.928 1.438 1.00 0.00 H
|
| 73 |
+
ATOM 63 HA TRP A 5 3.307 -3.240 3.569 1.00 0.00 H
|
| 74 |
+
ATOM 64 1HB TRP A 5 4.615 -1.602 2.192 1.00 0.00 H
|
| 75 |
+
ATOM 65 2HB TRP A 5 3.546 -1.924 0.834 1.00 0.00 H
|
| 76 |
+
ATOM 66 HD1 TRP A 5 3.617 -0.149 4.246 1.00 0.00 H
|
| 77 |
+
ATOM 67 HE1 TRP A 5 1.583 1.447 4.403 1.00 0.00 H
|
| 78 |
+
ATOM 68 HE3 TRP A 5 1.174 -1.594 -0.022 1.00 0.00 H
|
| 79 |
+
ATOM 69 HZ2 TRP A 5 -0.747 2.008 2.895 1.00 0.00 H
|
| 80 |
+
ATOM 70 HZ3 TRP A 5 -0.950 -0.494 -0.604 1.00 0.00 H
|
| 81 |
+
ATOM 71 HH2 TRP A 5 -1.902 1.296 0.846 1.00 0.00 H
|
| 82 |
+
ATOM 72 N LEU A 6 1.850 -4.294 0.897 1.00 0.00 N
|
| 83 |
+
ATOM 73 CA LEU A 6 0.533 -4.537 0.316 1.00 0.00 C
|
| 84 |
+
ATOM 74 C LEU A 6 -0.187 -5.661 1.054 1.00 0.00 C
|
| 85 |
+
ATOM 75 O LEU A 6 -1.352 -5.516 1.429 1.00 0.00 O
|
| 86 |
+
ATOM 76 CB LEU A 6 0.658 -4.883 -1.170 1.00 0.00 C
|
| 87 |
+
ATOM 77 CG LEU A 6 -0.649 -5.159 -1.914 1.00 0.00 C
|
| 88 |
+
ATOM 78 CD1 LEU A 6 -1.558 -3.936 -1.860 1.00 0.00 C
|
| 89 |
+
ATOM 79 CD2 LEU A 6 -0.368 -5.561 -3.358 1.00 0.00 C
|
| 90 |
+
ATOM 80 H LEU A 6 2.674 -4.560 0.377 1.00 0.00 H
|
| 91 |
+
ATOM 81 HA LEU A 6 -0.061 -3.629 0.413 1.00 0.00 H
|
| 92 |
+
ATOM 82 1HB LEU A 6 1.153 -4.057 -1.678 1.00 0.00 H
|
| 93 |
+
ATOM 83 2HB LEU A 6 1.283 -5.771 -1.269 1.00 0.00 H
|
| 94 |
+
ATOM 84 HG LEU A 6 -1.185 -5.969 -1.419 1.00 0.00 H
|
| 95 |
+
ATOM 85 1HD1 LEU A 6 -2.485 -4.148 -2.394 1.00 0.00 H
|
| 96 |
+
ATOM 86 2HD1 LEU A 6 -1.785 -3.697 -0.821 1.00 0.00 H
|
| 97 |
+
ATOM 87 3HD1 LEU A 6 -1.056 -3.089 -2.327 1.00 0.00 H
|
| 98 |
+
ATOM 88 1HD2 LEU A 6 -1.310 -5.754 -3.872 1.00 0.00 H
|
| 99 |
+
ATOM 89 2HD2 LEU A 6 0.162 -4.754 -3.864 1.00 0.00 H
|
| 100 |
+
ATOM 90 3HD2 LEU A 6 0.245 -6.463 -3.372 1.00 0.00 H
|
| 101 |
+
ATOM 91 N MET A 7 0.371 -6.647 1.324 1.00 0.00 N
|
| 102 |
+
ATOM 92 CA MET A 7 -0.240 -7.760 2.043 1.00 0.00 C
|
| 103 |
+
ATOM 93 C MET A 7 -0.474 -7.399 3.506 1.00 0.00 C
|
| 104 |
+
ATOM 94 O MET A 7 -1.522 -7.722 4.070 1.00 0.00 O
|
| 105 |
+
ATOM 95 CB MET A 7 0.637 -9.010 1.947 1.00 0.00 C
|
| 106 |
+
ATOM 96 CG MET A 7 0.778 -9.552 0.534 1.00 0.00 C
|
| 107 |
+
ATOM 97 SD MET A 7 -0.790 -10.258 -0.108 1.00 0.00 S
|
| 108 |
+
ATOM 98 CE MET A 7 -0.156 -11.743 -0.936 1.00 0.00 C
|
| 109 |
+
ATOM 99 H MET A 7 1.336 -6.719 1.035 1.00 0.00 H
|
| 110 |
+
ATOM 100 HA MET A 7 -1.206 -7.978 1.587 1.00 0.00 H
|
| 111 |
+
ATOM 101 1HB MET A 7 1.633 -8.785 2.326 1.00 0.00 H
|
| 112 |
+
ATOM 102 2HB MET A 7 0.218 -9.798 2.574 1.00 0.00 H
|
| 113 |
+
ATOM 103 1HG MET A 7 1.096 -8.751 -0.133 1.00 0.00 H
|
| 114 |
+
ATOM 104 2HG MET A 7 1.540 -10.331 0.518 1.00 0.00 H
|
| 115 |
+
ATOM 105 1HE MET A 7 -0.985 -12.292 -1.383 1.00 0.00 H
|
| 116 |
+
ATOM 106 2HE MET A 7 0.550 -11.452 -1.715 1.00 0.00 H
|
| 117 |
+
ATOM 107 3HE MET A 7 0.349 -12.378 -0.208 1.00 0.00 H
|
| 118 |
+
ATOM 108 N ALA A 8 0.358 -6.804 4.072 1.00 0.00 N
|
| 119 |
+
ATOM 109 CA ALA A 8 0.281 -6.431 5.482 1.00 0.00 C
|
| 120 |
+
ATOM 110 C ALA A 8 -0.851 -5.437 5.726 1.00 0.00 C
|
| 121 |
+
ATOM 111 O ALA A 8 -1.559 -5.528 6.732 1.00 0.00 O
|
| 122 |
+
ATOM 112 CB ALA A 8 1.610 -5.843 5.950 1.00 0.00 C
|
| 123 |
+
ATOM 113 H ALA A 8 1.173 -6.540 3.537 1.00 0.00 H
|
| 124 |
+
ATOM 114 HA ALA A 8 0.071 -7.331 6.059 1.00 0.00 H
|
| 125 |
+
ATOM 115 1HB ALA A 8 1.537 -5.570 7.003 1.00 0.00 H
|
| 126 |
+
ATOM 116 2HB ALA A 8 2.401 -6.582 5.821 1.00 0.00 H
|
| 127 |
+
ATOM 117 3HB ALA A 8 1.843 -4.957 5.361 1.00 0.00 H
|
| 128 |
+
ATOM 118 N HIS A 9 -1.014 -4.553 4.876 1.00 0.00 N
|
| 129 |
+
ATOM 119 CA HIS A 9 -2.061 -3.547 5.012 1.00 0.00 C
|
| 130 |
+
ATOM 120 C HIS A 9 -3.446 -4.184 4.968 1.00 0.00 C
|
| 131 |
+
ATOM 121 O HIS A 9 -4.346 -3.774 5.704 1.00 0.00 O
|
| 132 |
+
ATOM 122 CB HIS A 9 -1.934 -2.489 3.914 1.00 0.00 C
|
| 133 |
+
ATOM 123 CG HIS A 9 -2.927 -1.378 4.034 1.00 0.00 C
|
| 134 |
+
ATOM 124 ND1 HIS A 9 -2.857 -0.421 5.023 1.00 0.00 N
|
| 135 |
+
ATOM 125 CD2 HIS A 9 -4.013 -1.071 3.285 1.00 0.00 C
|
| 136 |
+
ATOM 126 CE1 HIS A 9 -3.860 0.429 4.877 1.00 0.00 C
|
| 137 |
+
ATOM 127 NE2 HIS A 9 -4.576 0.057 3.830 1.00 0.00 N
|
| 138 |
+
ATOM 128 H HIS A 9 -0.408 -4.526 4.068 1.00 0.00 H
|
| 139 |
+
ATOM 129 HA HIS A 9 -1.963 -3.048 5.976 1.00 0.00 H
|
| 140 |
+
ATOM 130 1HB HIS A 9 -0.933 -2.057 3.939 1.00 0.00 H
|
| 141 |
+
ATOM 131 2HB HIS A 9 -2.063 -2.959 2.939 1.00 0.00 H
|
| 142 |
+
ATOM 132 HD2 HIS A 9 -4.373 -1.617 2.413 1.00 0.00 H
|
| 143 |
+
ATOM 133 HE1 HIS A 9 -4.063 1.291 5.512 1.00 0.00 H
|
| 144 |
+
ATOM 134 HE2 HIS A 9 -5.402 0.523 3.484 1.00 0.00 H
|
| 145 |
+
ATOM 135 N LEU A 10 -3.426 -5.162 4.289 1.00 0.00 N
|
| 146 |
+
ATOM 136 CA LEU A 10 -4.701 -5.866 4.212 1.00 0.00 C
|
| 147 |
+
ATOM 137 C LEU A 10 -4.966 -6.652 5.492 1.00 0.00 C
|
| 148 |
+
ATOM 138 O LEU A 10 -6.120 -6.829 5.889 1.00 0.00 O
|
| 149 |
+
ATOM 139 CB LEU A 10 -4.720 -6.811 3.007 1.00 0.00 C
|
| 150 |
+
ATOM 140 CG LEU A 10 -4.718 -6.150 1.628 1.00 0.00 C
|
| 151 |
+
ATOM 141 CD1 LEU A 10 -4.627 -7.208 0.533 1.00 0.00 C
|
| 152 |
+
ATOM 142 CD2 LEU A 10 -5.964 -5.290 1.445 1.00 0.00 C
|
| 153 |
+
ATOM 143 H LEU A 10 -2.631 -5.527 3.784 1.00 0.00 H
|
| 154 |
+
ATOM 144 HA LEU A 10 -5.495 -5.130 4.090 1.00 0.00 H
|
| 155 |
+
ATOM 145 1HB LEU A 10 -3.846 -7.458 3.059 1.00 0.00 H
|
| 156 |
+
ATOM 146 2HB LEU A 10 -5.612 -7.435 3.068 1.00 0.00 H
|
| 157 |
+
ATOM 147 HG LEU A 10 -3.835 -5.518 1.528 1.00 0.00 H
|
| 158 |
+
ATOM 148 1HD1 LEU A 10 -4.626 -6.722 -0.443 1.00 0.00 H
|
| 159 |
+
ATOM 149 2HD1 LEU A 10 -3.706 -7.779 0.654 1.00 0.00 H
|
| 160 |
+
ATOM 150 3HD1 LEU A 10 -5.482 -7.879 0.604 1.00 0.00 H
|
| 161 |
+
ATOM 151 1HD2 LEU A 10 -5.945 -4.827 0.458 1.00 0.00 H
|
| 162 |
+
ATOM 152 2HD2 LEU A 10 -6.853 -5.914 1.536 1.00 0.00 H
|
| 163 |
+
ATOM 153 3HD2 LEU A 10 -5.986 -4.514 2.210 1.00 0.00 H
|
| 164 |
+
ATOM 154 N ARG A 11 -4.010 -6.908 6.172 1.00 0.00 N
|
| 165 |
+
ATOM 155 CA ARG A 11 -4.112 -7.678 7.408 1.00 0.00 C
|
| 166 |
+
ATOM 156 C ARG A 11 -4.039 -6.767 8.628 1.00 0.00 C
|
| 167 |
+
ATOM 157 O ARG A 11 -4.207 -7.223 9.761 1.00 0.00 O
|
| 168 |
+
ATOM 158 CB ARG A 11 -3.007 -8.735 7.476 1.00 0.00 C
|
| 169 |
+
ATOM 159 CG ARG A 11 -3.135 -9.828 6.426 1.00 0.00 C
|
| 170 |
+
ATOM 160 CD ARG A 11 -2.030 -10.867 6.557 1.00 0.00 C
|
| 171 |
+
ATOM 161 NE ARG A 11 -2.046 -11.813 5.445 1.00 0.00 N
|
| 172 |
+
ATOM 162 CZ ARG A 11 -1.152 -12.781 5.261 1.00 0.00 C
|
| 173 |
+
ATOM 163 NH1 ARG A 11 -0.150 -12.951 6.116 1.00 0.00 N
|
| 174 |
+
ATOM 164 NH2 ARG A 11 -1.261 -13.586 4.214 1.00 0.00 N
|
| 175 |
+
ATOM 165 H ARG A 11 -3.104 -6.576 5.873 1.00 0.00 H
|
| 176 |
+
ATOM 166 HA ARG A 11 -5.078 -8.183 7.422 1.00 0.00 H
|
| 177 |
+
ATOM 167 1HB ARG A 11 -2.037 -8.256 7.350 1.00 0.00 H
|
| 178 |
+
ATOM 168 2HB ARG A 11 -3.014 -9.206 8.459 1.00 0.00 H
|
| 179 |
+
ATOM 169 1HG ARG A 11 -4.095 -10.332 6.541 1.00 0.00 H
|
| 180 |
+
ATOM 170 2HG ARG A 11 -3.074 -9.386 5.431 1.00 0.00 H
|
| 181 |
+
ATOM 171 1HD ARG A 11 -1.061 -10.368 6.569 1.00 0.00 H
|
| 182 |
+
ATOM 172 2HD ARG A 11 -2.163 -11.424 7.484 1.00 0.00 H
|
| 183 |
+
ATOM 173 HE ARG A 11 -2.790 -11.727 4.765 1.00 0.00 H
|
| 184 |
+
ATOM 174 1HH1 ARG A 11 -0.060 -12.342 6.917 1.00 0.00 H
|
| 185 |
+
ATOM 175 2HH1 ARG A 11 0.522 -13.689 5.966 1.00 0.00 H
|
| 186 |
+
ATOM 176 1HH2 ARG A 11 -2.021 -13.463 3.559 1.00 0.00 H
|
| 187 |
+
ATOM 177 2HH2 ARG A 11 -0.585 -14.322 4.071 1.00 0.00 H
|
| 188 |
+
ATOM 178 N GLY A 12 -3.708 -5.507 8.451 1.00 0.00 N
|
| 189 |
+
ATOM 179 CA GLY A 12 -3.599 -4.565 9.553 1.00 0.00 C
|
| 190 |
+
ATOM 180 C GLY A 12 -2.330 -4.741 10.365 1.00 0.00 C
|
| 191 |
+
ATOM 181 O GLY A 12 -2.329 -4.526 11.579 1.00 0.00 O
|
| 192 |
+
ATOM 182 H GLY A 12 -3.524 -5.188 7.511 1.00 0.00 H
|
| 193 |
+
ATOM 183 1HA GLY A 12 -3.627 -3.547 9.165 1.00 0.00 H
|
| 194 |
+
ATOM 184 2HA GLY A 12 -4.456 -4.680 10.216 1.00 0.00 H
|
| 195 |
+
ATOM 185 N GLN A 13 -1.273 -5.187 9.713 1.00 0.00 N
|
| 196 |
+
ATOM 186 CA GLN A 13 0.006 -5.402 10.381 1.00 0.00 C
|
| 197 |
+
ATOM 187 C GLN A 13 1.074 -4.453 9.844 1.00 0.00 C
|
| 198 |
+
ATOM 188 O GLN A 13 1.009 -4.028 8.688 1.00 0.00 O
|
| 199 |
+
ATOM 189 CB GLN A 13 0.462 -6.852 10.216 1.00 0.00 C
|
| 200 |
+
ATOM 190 CG GLN A 13 -0.487 -7.870 10.834 1.00 0.00 C
|
| 201 |
+
ATOM 191 CD GLN A 13 0.045 -9.289 10.761 1.00 0.00 C
|
| 202 |
+
ATOM 192 OE1 GLN A 13 1.176 -9.564 11.173 1.00 0.00 O
|
| 203 |
+
ATOM 193 NE2 GLN A 13 -0.767 -10.200 10.236 1.00 0.00 N
|
| 204 |
+
ATOM 194 H GLN A 13 -1.352 -5.385 8.726 1.00 0.00 H
|
| 205 |
+
ATOM 195 HA GLN A 13 -0.120 -5.196 11.444 1.00 0.00 H
|
| 206 |
+
ATOM 196 1HB GLN A 13 0.564 -7.083 9.156 1.00 0.00 H
|
| 207 |
+
ATOM 197 2HB GLN A 13 1.442 -6.979 10.675 1.00 0.00 H
|
| 208 |
+
ATOM 198 1HG GLN A 13 -0.639 -7.619 11.884 1.00 0.00 H
|
| 209 |
+
ATOM 199 2HG GLN A 13 -1.437 -7.837 10.300 1.00 0.00 H
|
| 210 |
+
ATOM 200 1HE2 GLN A 13 -0.470 -11.153 10.162 1.00 0.00 H
|
| 211 |
+
ATOM 201 2HE2 GLN A 13 -1.676 -9.934 9.914 1.00 0.00 H
|
| 212 |
+
ATOM 202 N GLU A 14 1.988 -4.058 10.853 1.00 0.00 N
|
| 213 |
+
ATOM 203 CA GLU A 14 3.116 -3.199 10.503 1.00 0.00 C
|
| 214 |
+
ATOM 204 C GLU A 14 4.209 -3.987 9.787 1.00 0.00 C
|
| 215 |
+
ATOM 205 O GLU A 14 4.541 -5.104 10.190 1.00 0.00 O
|
| 216 |
+
ATOM 206 CB GLU A 14 3.686 -2.524 11.753 1.00 0.00 C
|
| 217 |
+
ATOM 207 CG GLU A 14 2.794 -1.432 12.324 1.00 0.00 C
|
| 218 |
+
ATOM 208 CD GLU A 14 3.445 -0.656 13.458 1.00 0.00 C
|
| 219 |
+
ATOM 209 OE1 GLU A 14 2.814 0.284 13.992 1.00 0.00 O
|
| 220 |
+
ATOM 210 OE2 GLU A 14 4.597 -0.991 13.815 1.00 0.00 O
|
| 221 |
+
ATOM 211 H GLU A 14 1.877 -4.358 11.811 1.00 0.00 H
|
| 222 |
+
ATOM 212 HA GLU A 14 2.763 -2.425 9.820 1.00 0.00 H
|
| 223 |
+
ATOM 213 1HB GLU A 14 3.846 -3.272 12.530 1.00 0.00 H
|
| 224 |
+
ATOM 214 2HB GLU A 14 4.655 -2.083 11.519 1.00 0.00 H
|
| 225 |
+
ATOM 215 1HG GLU A 14 2.536 -0.734 11.528 1.00 0.00 H
|
| 226 |
+
ATOM 216 2HG GLU A 14 1.872 -1.884 12.686 1.00 0.00 H
|
| 227 |
+
ATOM 217 N VAL A 15 4.678 -3.348 8.556 1.00 0.00 N
|
| 228 |
+
ATOM 218 CA VAL A 15 5.729 -4.041 7.817 1.00 0.00 C
|
| 229 |
+
ATOM 219 C VAL A 15 6.594 -3.026 7.075 1.00 0.00 C
|
| 230 |
+
ATOM 220 O VAL A 15 6.279 -1.837 7.038 1.00 0.00 O
|
| 231 |
+
ATOM 221 CB VAL A 15 5.140 -5.068 6.824 1.00 0.00 C
|
| 232 |
+
ATOM 222 CG1 VAL A 15 4.410 -6.183 7.569 1.00 0.00 C
|
| 233 |
+
ATOM 223 CG2 VAL A 15 4.202 -4.377 5.837 1.00 0.00 C
|
| 234 |
+
ATOM 224 H VAL A 15 4.321 -2.473 8.199 1.00 0.00 H
|
| 235 |
+
ATOM 225 HA VAL A 15 6.356 -4.578 8.529 1.00 0.00 H
|
| 236 |
+
ATOM 226 HB VAL A 15 5.956 -5.538 6.275 1.00 0.00 H
|
| 237 |
+
ATOM 227 1HG1 VAL A 15 4.003 -6.895 6.851 1.00 0.00 H
|
| 238 |
+
ATOM 228 2HG1 VAL A 15 5.107 -6.695 8.232 1.00 0.00 H
|
| 239 |
+
ATOM 229 3HG1 VAL A 15 3.597 -5.757 8.156 1.00 0.00 H
|
| 240 |
+
ATOM 230 1HG2 VAL A 15 3.796 -5.114 5.144 1.00 0.00 H
|
| 241 |
+
ATOM 231 2HG2 VAL A 15 3.386 -3.902 6.382 1.00 0.00 H
|
| 242 |
+
ATOM 232 3HG2 VAL A 15 4.754 -3.620 5.279 1.00 0.00 H
|
| 243 |
+
TER
|
| 244 |
+
score 16.609
|
| 245 |
+
silent_score 16.609
|
| 246 |
+
time 0
|
| 247 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_101_164_0001.pdb
ADDED
|
@@ -0,0 +1,248 @@
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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 ALA A 15 1.25
|
| 11 |
+
ATOM 1 N VAL A 1 7.049 -5.836 -8.779 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA VAL A 1 7.114 -4.412 -9.087 1.00 0.00 C
|
| 13 |
+
ATOM 3 C VAL A 1 7.176 -3.605 -7.792 1.00 0.00 C
|
| 14 |
+
ATOM 4 O VAL A 1 7.510 -2.420 -7.803 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB VAL A 1 5.907 -3.960 -9.940 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG1 VAL A 1 6.278 -2.759 -10.808 1.00 0.00 C
|
| 17 |
+
ATOM 7 CG2 VAL A 1 5.404 -5.114 -10.805 1.00 0.00 C
|
| 18 |
+
ATOM 8 H VAL A 1 6.241 -6.198 -8.293 1.00 0.00 H
|
| 19 |
+
ATOM 9 HA VAL A 1 8.023 -4.223 -9.659 1.00 0.00 H
|
| 20 |
+
ATOM 10 HB VAL A 1 5.107 -3.633 -9.276 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HG1 VAL A 1 5.414 -2.457 -11.400 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HG1 VAL A 1 6.587 -1.931 -10.170 1.00 0.00 H
|
| 23 |
+
ATOM 13 3HG1 VAL A 1 7.096 -3.031 -11.475 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HG2 VAL A 1 4.554 -4.780 -11.399 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HG2 VAL A 1 6.203 -5.446 -11.469 1.00 0.00 H
|
| 26 |
+
ATOM 16 3HG2 VAL A 1 5.096 -5.941 -10.165 1.00 0.00 H
|
| 27 |
+
ATOM 17 N GLY A 2 6.858 -4.216 -6.642 1.00 0.00 N
|
| 28 |
+
ATOM 18 CA GLY A 2 7.011 -3.557 -5.355 1.00 0.00 C
|
| 29 |
+
ATOM 19 C GLY A 2 5.688 -3.188 -4.712 1.00 0.00 C
|
| 30 |
+
ATOM 20 O GLY A 2 4.624 -3.440 -5.280 1.00 0.00 O
|
| 31 |
+
ATOM 21 H GLY A 2 6.502 -5.161 -6.672 1.00 0.00 H
|
| 32 |
+
ATOM 22 1HA GLY A 2 7.559 -4.209 -4.675 1.00 0.00 H
|
| 33 |
+
ATOM 23 2HA GLY A 2 7.603 -2.651 -5.478 1.00 0.00 H
|
| 34 |
+
ATOM 24 N PRO A 3 5.792 -2.958 -3.452 1.00 0.00 N
|
| 35 |
+
ATOM 25 CA PRO A 3 4.647 -2.775 -2.558 1.00 0.00 C
|
| 36 |
+
ATOM 26 C PRO A 3 3.763 -1.598 -2.964 1.00 0.00 C
|
| 37 |
+
ATOM 27 O PRO A 3 2.593 -1.537 -2.577 1.00 0.00 O
|
| 38 |
+
ATOM 28 CB PRO A 3 5.299 -2.524 -1.196 1.00 0.00 C
|
| 39 |
+
ATOM 29 CG PRO A 3 6.753 -2.354 -1.495 1.00 0.00 C
|
| 40 |
+
ATOM 30 CD PRO A 3 7.009 -2.814 -2.901 1.00 0.00 C
|
| 41 |
+
ATOM 31 HA PRO A 3 4.050 -3.699 -2.541 1.00 0.00 H
|
| 42 |
+
ATOM 32 1HB PRO A 3 4.858 -1.632 -0.726 1.00 0.00 H
|
| 43 |
+
ATOM 33 2HB PRO A 3 5.103 -3.372 -0.523 1.00 0.00 H
|
| 44 |
+
ATOM 34 1HG PRO A 3 7.045 -1.300 -1.374 1.00 0.00 H
|
| 45 |
+
ATOM 35 2HG PRO A 3 7.358 -2.935 -0.783 1.00 0.00 H
|
| 46 |
+
ATOM 36 1HD PRO A 3 7.591 -2.050 -3.437 1.00 0.00 H
|
| 47 |
+
ATOM 37 2HD PRO A 3 7.551 -3.771 -2.881 1.00 0.00 H
|
| 48 |
+
ATOM 38 N TRP A 4 4.111 -0.641 -3.814 1.00 0.00 N
|
| 49 |
+
ATOM 39 CA TRP A 4 3.294 0.491 -4.239 1.00 0.00 C
|
| 50 |
+
ATOM 40 C TRP A 4 2.200 0.042 -5.203 1.00 0.00 C
|
| 51 |
+
ATOM 41 O TRP A 4 1.281 0.805 -5.507 1.00 0.00 O
|
| 52 |
+
ATOM 42 CB TRP A 4 4.164 1.565 -4.899 1.00 0.00 C
|
| 53 |
+
ATOM 43 CG TRP A 4 5.311 2.025 -4.050 1.00 0.00 C
|
| 54 |
+
ATOM 44 CD1 TRP A 4 5.239 2.659 -2.842 1.00 0.00 C
|
| 55 |
+
ATOM 45 CD2 TRP A 4 6.703 1.890 -4.351 1.00 0.00 C
|
| 56 |
+
ATOM 46 NE1 TRP A 4 6.504 2.927 -2.372 1.00 0.00 N
|
| 57 |
+
ATOM 47 CE2 TRP A 4 7.420 2.465 -3.278 1.00 0.00 C
|
| 58 |
+
ATOM 48 CE3 TRP A 4 7.415 1.337 -5.424 1.00 0.00 C
|
| 59 |
+
ATOM 49 CZ2 TRP A 4 8.816 2.503 -3.248 1.00 0.00 C
|
| 60 |
+
ATOM 50 CZ3 TRP A 4 8.804 1.376 -5.392 1.00 0.00 C
|
| 61 |
+
ATOM 51 CH2 TRP A 4 9.488 1.955 -4.311 1.00 0.00 C
|
| 62 |
+
ATOM 52 H TRP A 4 5.045 -0.740 -4.185 1.00 0.00 H
|
| 63 |
+
ATOM 53 HA TRP A 4 2.817 0.923 -3.359 1.00 0.00 H
|
| 64 |
+
ATOM 54 1HB TRP A 4 4.568 1.181 -5.836 1.00 0.00 H
|
| 65 |
+
ATOM 55 2HB TRP A 4 3.551 2.433 -5.139 1.00 0.00 H
|
| 66 |
+
ATOM 56 HD1 TRP A 4 4.315 2.915 -2.327 1.00 0.00 H
|
| 67 |
+
ATOM 57 HE1 TRP A 4 6.722 3.390 -1.501 1.00 0.00 H
|
| 68 |
+
ATOM 58 HE3 TRP A 4 6.890 0.884 -6.265 1.00 0.00 H
|
| 69 |
+
ATOM 59 HZ2 TRP A 4 9.366 2.946 -2.417 1.00 0.00 H
|
| 70 |
+
ATOM 60 HZ3 TRP A 4 9.351 0.945 -6.231 1.00 0.00 H
|
| 71 |
+
ATOM 61 HH2 TRP A 4 10.578 1.969 -4.320 1.00 0.00 H
|
| 72 |
+
ATOM 62 N ALA A 5 2.175 -1.110 -5.537 1.00 0.00 N
|
| 73 |
+
ATOM 63 CA ALA A 5 1.192 -1.696 -6.444 1.00 0.00 C
|
| 74 |
+
ATOM 64 C ALA A 5 0.034 -2.321 -5.670 1.00 0.00 C
|
| 75 |
+
ATOM 65 O ALA A 5 0.019 -3.531 -5.433 1.00 0.00 O
|
| 76 |
+
ATOM 66 CB ALA A 5 1.852 -2.741 -7.341 1.00 0.00 C
|
| 77 |
+
ATOM 67 H ALA A 5 2.898 -1.698 -5.149 1.00 0.00 H
|
| 78 |
+
ATOM 68 HA ALA A 5 0.790 -0.898 -7.069 1.00 0.00 H
|
| 79 |
+
ATOM 69 1HB ALA A 5 1.106 -3.168 -8.011 1.00 0.00 H
|
| 80 |
+
ATOM 70 2HB ALA A 5 2.641 -2.270 -7.928 1.00 0.00 H
|
| 81 |
+
ATOM 71 3HB ALA A 5 2.281 -3.530 -6.725 1.00 0.00 H
|
| 82 |
+
ATOM 72 N LYS A 6 -0.936 -1.570 -5.165 1.00 0.00 N
|
| 83 |
+
ATOM 73 CA LYS A 6 -1.951 -1.901 -4.170 1.00 0.00 C
|
| 84 |
+
ATOM 74 C LYS A 6 -3.140 -2.610 -4.811 1.00 0.00 C
|
| 85 |
+
ATOM 75 O LYS A 6 -3.786 -3.448 -4.178 1.00 0.00 O
|
| 86 |
+
ATOM 76 CB LYS A 6 -2.422 -0.640 -3.444 1.00 0.00 C
|
| 87 |
+
ATOM 77 CG LYS A 6 -1.348 0.022 -2.593 1.00 0.00 C
|
| 88 |
+
ATOM 78 CD LYS A 6 -1.931 1.121 -1.714 1.00 0.00 C
|
| 89 |
+
ATOM 79 CE LYS A 6 -0.845 1.844 -0.928 1.00 0.00 C
|
| 90 |
+
ATOM 80 NZ LYS A 6 -1.386 3.029 -0.197 1.00 0.00 N
|
| 91 |
+
ATOM 81 H LYS A 6 -0.922 -0.642 -5.564 1.00 0.00 H
|
| 92 |
+
ATOM 82 HA LYS A 6 -1.510 -2.580 -3.439 1.00 0.00 H
|
| 93 |
+
ATOM 83 1HB LYS A 6 -2.773 0.090 -4.174 1.00 0.00 H
|
| 94 |
+
ATOM 84 2HB LYS A 6 -3.263 -0.886 -2.796 1.00 0.00 H
|
| 95 |
+
ATOM 85 1HG LYS A 6 -0.876 -0.727 -1.956 1.00 0.00 H
|
| 96 |
+
ATOM 86 2HG LYS A 6 -0.586 0.455 -3.241 1.00 0.00 H
|
| 97 |
+
ATOM 87 1HD LYS A 6 -2.458 1.845 -2.337 1.00 0.00 H
|
| 98 |
+
ATOM 88 2HD LYS A 6 -2.643 0.686 -1.012 1.00 0.00 H
|
| 99 |
+
ATOM 89 1HE LYS A 6 -0.400 1.159 -0.208 1.00 0.00 H
|
| 100 |
+
ATOM 90 2HE LYS A 6 -0.063 2.178 -1.610 1.00 0.00 H
|
| 101 |
+
ATOM 91 1HZ LYS A 6 -0.639 3.482 0.311 1.00 0.00 H
|
| 102 |
+
ATOM 92 2HZ LYS A 6 -1.786 3.680 -0.859 1.00 0.00 H
|
| 103 |
+
ATOM 93 3HZ LYS A 6 -2.099 2.728 0.452 1.00 0.00 H
|
| 104 |
+
ATOM 94 N ASP A 7 -3.230 -2.632 -6.054 1.00 0.00 N
|
| 105 |
+
ATOM 95 CA ASP A 7 -4.402 -3.218 -6.697 1.00 0.00 C
|
| 106 |
+
ATOM 96 C ASP A 7 -4.030 -4.480 -7.471 1.00 0.00 C
|
| 107 |
+
ATOM 97 O ASP A 7 -4.904 -5.175 -7.994 1.00 0.00 O
|
| 108 |
+
ATOM 98 CB ASP A 7 -5.065 -2.204 -7.631 1.00 0.00 C
|
| 109 |
+
ATOM 99 CG ASP A 7 -5.607 -0.989 -6.898 1.00 0.00 C
|
| 110 |
+
ATOM 100 OD1 ASP A 7 -6.568 -1.130 -6.111 1.00 0.00 O
|
| 111 |
+
ATOM 101 OD2 ASP A 7 -5.071 0.119 -7.113 1.00 0.00 O
|
| 112 |
+
ATOM 102 H ASP A 7 -2.495 -2.246 -6.629 1.00 0.00 H
|
| 113 |
+
ATOM 103 HA ASP A 7 -5.117 -3.498 -5.923 1.00 0.00 H
|
| 114 |
+
ATOM 104 1HB ASP A 7 -4.343 -1.868 -8.375 1.00 0.00 H
|
| 115 |
+
ATOM 105 2HB ASP A 7 -5.886 -2.683 -8.165 1.00 0.00 H
|
| 116 |
+
ATOM 106 N MET A 8 -2.923 -4.706 -7.438 1.00 0.00 N
|
| 117 |
+
ATOM 107 CA MET A 8 -2.496 -5.854 -8.233 1.00 0.00 C
|
| 118 |
+
ATOM 108 C MET A 8 -2.208 -7.056 -7.340 1.00 0.00 C
|
| 119 |
+
ATOM 109 O MET A 8 -1.996 -6.904 -6.135 1.00 0.00 O
|
| 120 |
+
ATOM 110 CB MET A 8 -1.256 -5.507 -9.058 1.00 0.00 C
|
| 121 |
+
ATOM 111 CG MET A 8 -1.487 -4.400 -10.074 1.00 0.00 C
|
| 122 |
+
ATOM 112 SD MET A 8 -0.053 -4.165 -11.196 1.00 0.00 S
|
| 123 |
+
ATOM 113 CE MET A 8 -0.595 -2.691 -12.104 1.00 0.00 C
|
| 124 |
+
ATOM 114 H MET A 8 -2.233 -4.186 -6.914 1.00 0.00 H
|
| 125 |
+
ATOM 115 HA MET A 8 -3.303 -6.122 -8.915 1.00 0.00 H
|
| 126 |
+
ATOM 116 1HB MET A 8 -0.452 -5.196 -8.393 1.00 0.00 H
|
| 127 |
+
ATOM 117 2HB MET A 8 -0.914 -6.394 -9.592 1.00 0.00 H
|
| 128 |
+
ATOM 118 1HG MET A 8 -2.363 -4.637 -10.677 1.00 0.00 H
|
| 129 |
+
ATOM 119 2HG MET A 8 -1.676 -3.462 -9.553 1.00 0.00 H
|
| 130 |
+
ATOM 120 1HE MET A 8 0.167 -2.411 -12.832 1.00 0.00 H
|
| 131 |
+
ATOM 121 2HE MET A 8 -1.531 -2.906 -12.621 1.00 0.00 H
|
| 132 |
+
ATOM 122 3HE MET A 8 -0.748 -1.868 -11.405 1.00 0.00 H
|
| 133 |
+
ATOM 123 N GLY A 9 -2.428 -8.273 -7.778 1.00 0.00 N
|
| 134 |
+
ATOM 124 CA GLY A 9 -2.196 -9.526 -7.076 1.00 0.00 C
|
| 135 |
+
ATOM 125 C GLY A 9 -0.786 -9.652 -6.531 1.00 0.00 C
|
| 136 |
+
ATOM 126 O GLY A 9 0.041 -8.758 -6.720 1.00 0.00 O
|
| 137 |
+
ATOM 127 H GLY A 9 -2.802 -8.296 -8.716 1.00 0.00 H
|
| 138 |
+
ATOM 128 1HA GLY A 9 -2.900 -9.615 -6.248 1.00 0.00 H
|
| 139 |
+
ATOM 129 2HA GLY A 9 -2.386 -10.361 -7.750 1.00 0.00 H
|
| 140 |
+
ATOM 130 N PRO A 10 -0.695 -10.691 -5.637 1.00 0.00 N
|
| 141 |
+
ATOM 131 CA PRO A 10 0.574 -10.878 -4.930 1.00 0.00 C
|
| 142 |
+
ATOM 132 C PRO A 10 1.743 -11.143 -5.875 1.00 0.00 C
|
| 143 |
+
ATOM 133 O PRO A 10 2.855 -10.663 -5.639 1.00 0.00 O
|
| 144 |
+
ATOM 134 CB PRO A 10 0.306 -12.094 -4.039 1.00 0.00 C
|
| 145 |
+
ATOM 135 CG PRO A 10 -1.142 -12.403 -4.241 1.00 0.00 C
|
| 146 |
+
ATOM 136 CD PRO A 10 -1.669 -11.524 -5.338 1.00 0.00 C
|
| 147 |
+
ATOM 137 HA PRO A 10 0.784 -9.986 -4.322 1.00 0.00 H
|
| 148 |
+
ATOM 138 1HB PRO A 10 0.960 -12.928 -4.334 1.00 0.00 H
|
| 149 |
+
ATOM 139 2HB PRO A 10 0.544 -11.853 -2.992 1.00 0.00 H
|
| 150 |
+
ATOM 140 1HG PRO A 10 -1.271 -13.464 -4.500 1.00 0.00 H
|
| 151 |
+
ATOM 141 2HG PRO A 10 -1.700 -12.234 -3.308 1.00 0.00 H
|
| 152 |
+
ATOM 142 1HD PRO A 10 -1.925 -12.141 -6.212 1.00 0.00 H
|
| 153 |
+
ATOM 143 2HD PRO A 10 -2.552 -10.976 -4.977 1.00 0.00 H
|
| 154 |
+
ATOM 144 N GLU A 11 1.258 -11.838 -6.943 1.00 0.00 N
|
| 155 |
+
ATOM 145 CA GLU A 11 2.323 -12.210 -7.869 1.00 0.00 C
|
| 156 |
+
ATOM 146 C GLU A 11 2.936 -10.978 -8.529 1.00 0.00 C
|
| 157 |
+
ATOM 147 O GLU A 11 4.158 -10.874 -8.649 1.00 0.00 O
|
| 158 |
+
ATOM 148 CB GLU A 11 1.796 -13.172 -8.937 1.00 0.00 C
|
| 159 |
+
ATOM 149 CG GLU A 11 2.822 -14.194 -9.404 1.00 0.00 C
|
| 160 |
+
ATOM 150 CD GLU A 11 3.047 -14.174 -10.907 1.00 0.00 C
|
| 161 |
+
ATOM 151 OE1 GLU A 11 4.073 -13.616 -11.359 1.00 0.00 O
|
| 162 |
+
ATOM 152 OE2 GLU A 11 2.191 -14.719 -11.639 1.00 0.00 O
|
| 163 |
+
ATOM 153 H GLU A 11 0.307 -12.107 -7.153 1.00 0.00 H
|
| 164 |
+
ATOM 154 HA GLU A 11 3.111 -12.713 -7.307 1.00 0.00 H
|
| 165 |
+
ATOM 155 1HB GLU A 11 0.932 -13.711 -8.547 1.00 0.00 H
|
| 166 |
+
ATOM 156 2HB GLU A 11 1.462 -12.604 -9.806 1.00 0.00 H
|
| 167 |
+
ATOM 157 1HG GLU A 11 3.771 -13.994 -8.907 1.00 0.00 H
|
| 168 |
+
ATOM 158 2HG GLU A 11 2.490 -15.188 -9.107 1.00 0.00 H
|
| 169 |
+
ATOM 159 N ILE A 12 2.285 -9.941 -8.886 1.00 0.00 N
|
| 170 |
+
ATOM 160 CA ILE A 12 2.735 -8.700 -9.508 1.00 0.00 C
|
| 171 |
+
ATOM 161 C ILE A 12 3.362 -7.792 -8.452 1.00 0.00 C
|
| 172 |
+
ATOM 162 O ILE A 12 4.384 -7.149 -8.704 1.00 0.00 O
|
| 173 |
+
ATOM 163 CB ILE A 12 1.575 -7.972 -10.222 1.00 0.00 C
|
| 174 |
+
ATOM 164 CG1 ILE A 12 1.094 -8.787 -11.428 1.00 0.00 C
|
| 175 |
+
ATOM 165 CG2 ILE A 12 2.002 -6.564 -10.648 1.00 0.00 C
|
| 176 |
+
ATOM 166 CD1 ILE A 12 2.091 -8.839 -12.577 1.00 0.00 C
|
| 177 |
+
ATOM 167 H ILE A 12 1.304 -10.059 -8.678 1.00 0.00 H
|
| 178 |
+
ATOM 168 HA ILE A 12 3.493 -8.941 -10.252 1.00 0.00 H
|
| 179 |
+
ATOM 169 HB ILE A 12 0.724 -7.893 -9.546 1.00 0.00 H
|
| 180 |
+
ATOM 170 1HG1 ILE A 12 0.882 -9.809 -11.115 1.00 0.00 H
|
| 181 |
+
ATOM 171 2HG1 ILE A 12 0.164 -8.363 -11.806 1.00 0.00 H
|
| 182 |
+
ATOM 172 1HG2 ILE A 12 1.171 -6.068 -11.150 1.00 0.00 H
|
| 183 |
+
ATOM 173 2HG2 ILE A 12 2.290 -5.990 -9.768 1.00 0.00 H
|
| 184 |
+
ATOM 174 3HG2 ILE A 12 2.850 -6.632 -11.330 1.00 0.00 H
|
| 185 |
+
ATOM 175 1HD1 ILE A 12 1.677 -9.433 -13.392 1.00 0.00 H
|
| 186 |
+
ATOM 176 2HD1 ILE A 12 2.291 -7.827 -12.931 1.00 0.00 H
|
| 187 |
+
ATOM 177 3HD1 ILE A 12 3.019 -9.293 -12.233 1.00 0.00 H
|
| 188 |
+
ATOM 178 N ARG A 13 2.922 -7.822 -7.435 1.00 0.00 N
|
| 189 |
+
ATOM 179 CA ARG A 13 3.410 -7.010 -6.325 1.00 0.00 C
|
| 190 |
+
ATOM 180 C ARG A 13 4.838 -7.393 -5.952 1.00 0.00 C
|
| 191 |
+
ATOM 181 O ARG A 13 5.657 -6.526 -5.640 1.00 0.00 O
|
| 192 |
+
ATOM 182 CB ARG A 13 2.493 -7.157 -5.108 1.00 0.00 C
|
| 193 |
+
ATOM 183 CG ARG A 13 1.312 -6.200 -5.107 1.00 0.00 C
|
| 194 |
+
ATOM 184 CD ARG A 13 0.549 -6.248 -3.791 1.00 0.00 C
|
| 195 |
+
ATOM 185 NE ARG A 13 -0.846 -5.850 -3.962 1.00 0.00 N
|
| 196 |
+
ATOM 186 CZ ARG A 13 -1.455 -4.899 -3.260 1.00 0.00 C
|
| 197 |
+
ATOM 187 NH1 ARG A 13 -0.800 -4.226 -2.320 1.00 0.00 N
|
| 198 |
+
ATOM 188 NH2 ARG A 13 -2.727 -4.618 -3.498 1.00 0.00 N
|
| 199 |
+
ATOM 189 H ARG A 13 2.144 -8.448 -7.282 1.00 0.00 H
|
| 200 |
+
ATOM 190 HA ARG A 13 3.411 -5.965 -6.635 1.00 0.00 H
|
| 201 |
+
ATOM 191 1HB ARG A 13 2.105 -8.174 -5.066 1.00 0.00 H
|
| 202 |
+
ATOM 192 2HB ARG A 13 3.067 -6.988 -4.197 1.00 0.00 H
|
| 203 |
+
ATOM 193 1HG ARG A 13 1.669 -5.181 -5.259 1.00 0.00 H
|
| 204 |
+
ATOM 194 2HG ARG A 13 0.626 -6.468 -5.911 1.00 0.00 H
|
| 205 |
+
ATOM 195 1HD ARG A 13 0.570 -7.263 -3.395 1.00 0.00 H
|
| 206 |
+
ATOM 196 2HD ARG A 13 1.014 -5.570 -3.076 1.00 0.00 H
|
| 207 |
+
ATOM 197 HE ARG A 13 -1.390 -6.332 -4.665 1.00 0.00 H
|
| 208 |
+
ATOM 198 1HH1 ARG A 13 0.171 -4.435 -2.133 1.00 0.00 H
|
| 209 |
+
ATOM 199 2HH1 ARG A 13 -1.272 -3.506 -1.793 1.00 0.00 H
|
| 210 |
+
ATOM 200 1HH2 ARG A 13 -3.232 -5.126 -4.211 1.00 0.00 H
|
| 211 |
+
ATOM 201 2HH2 ARG A 13 -3.192 -3.897 -2.967 1.00 0.00 H
|
| 212 |
+
ATOM 202 N LYS A 14 5.152 -8.618 -6.034 1.00 0.00 N
|
| 213 |
+
ATOM 203 CA LYS A 14 6.509 -9.099 -5.793 1.00 0.00 C
|
| 214 |
+
ATOM 204 C LYS A 14 7.475 -8.573 -6.851 1.00 0.00 C
|
| 215 |
+
ATOM 205 O LYS A 14 8.597 -8.173 -6.531 1.00 0.00 O
|
| 216 |
+
ATOM 206 CB LYS A 14 6.541 -10.628 -5.770 1.00 0.00 C
|
| 217 |
+
ATOM 207 CG LYS A 14 7.856 -11.213 -5.276 1.00 0.00 C
|
| 218 |
+
ATOM 208 CD LYS A 14 7.789 -12.731 -5.172 1.00 0.00 C
|
| 219 |
+
ATOM 209 CE LYS A 14 9.127 -13.323 -4.749 1.00 0.00 C
|
| 220 |
+
ATOM 210 NZ LYS A 14 9.050 -14.806 -4.588 1.00 0.00 N
|
| 221 |
+
ATOM 211 H LYS A 14 4.430 -9.282 -6.276 1.00 0.00 H
|
| 222 |
+
ATOM 212 HA LYS A 14 6.840 -8.730 -4.822 1.00 0.00 H
|
| 223 |
+
ATOM 213 1HB LYS A 14 5.743 -10.999 -5.126 1.00 0.00 H
|
| 224 |
+
ATOM 214 2HB LYS A 14 6.357 -11.011 -6.774 1.00 0.00 H
|
| 225 |
+
ATOM 215 1HG LYS A 14 8.657 -10.942 -5.965 1.00 0.00 H
|
| 226 |
+
ATOM 216 2HG LYS A 14 8.091 -10.802 -4.294 1.00 0.00 H
|
| 227 |
+
ATOM 217 1HD LYS A 14 7.031 -13.013 -4.440 1.00 0.00 H
|
| 228 |
+
ATOM 218 2HD LYS A 14 7.509 -13.150 -6.139 1.00 0.00 H
|
| 229 |
+
ATOM 219 1HE LYS A 14 9.882 -13.088 -5.498 1.00 0.00 H
|
| 230 |
+
ATOM 220 2HE LYS A 14 9.437 -12.881 -3.802 1.00 0.00 H
|
| 231 |
+
ATOM 221 1HZ LYS A 14 9.953 -15.162 -4.307 1.00 0.00 H
|
| 232 |
+
ATOM 222 2HZ LYS A 14 8.364 -15.033 -3.881 1.00 0.00 H
|
| 233 |
+
ATOM 223 3HZ LYS A 14 8.781 -15.227 -5.466 1.00 0.00 H
|
| 234 |
+
ATOM 224 N ALA A 15 6.940 -8.504 -7.945 1.00 0.00 N
|
| 235 |
+
ATOM 225 CA ALA A 15 7.779 -8.116 -9.075 1.00 0.00 C
|
| 236 |
+
ATOM 226 C ALA A 15 7.983 -6.604 -9.112 1.00 0.00 C
|
| 237 |
+
ATOM 227 O ALA A 15 9.059 -6.122 -9.466 1.00 0.00 O
|
| 238 |
+
ATOM 228 CB ALA A 15 7.164 -8.599 -10.386 1.00 0.00 C
|
| 239 |
+
ATOM 229 H ALA A 15 5.962 -8.699 -8.103 1.00 0.00 H
|
| 240 |
+
ATOM 230 HA ALA A 15 8.755 -8.586 -8.949 1.00 0.00 H
|
| 241 |
+
ATOM 231 1HB ALA A 15 7.802 -8.302 -11.218 1.00 0.00 H
|
| 242 |
+
ATOM 232 2HB ALA A 15 7.075 -9.685 -10.368 1.00 0.00 H
|
| 243 |
+
ATOM 233 3HB ALA A 15 6.177 -8.156 -10.509 1.00 0.00 H
|
| 244 |
+
TER
|
| 245 |
+
score 153.133
|
| 246 |
+
silent_score 153.133
|
| 247 |
+
time 0
|
| 248 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_101_170_0001.pdb
ADDED
|
@@ -0,0 +1,255 @@
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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 GLY A 15 1.36
|
| 11 |
+
ATOM 1 N VAL A 1 2.181 -0.419 -8.689 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA VAL A 1 1.195 0.624 -8.428 1.00 0.00 C
|
| 13 |
+
ATOM 3 C VAL A 1 1.468 1.266 -7.070 1.00 0.00 C
|
| 14 |
+
ATOM 4 O VAL A 1 1.571 0.576 -6.056 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB VAL A 1 -0.246 0.068 -8.474 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG1 VAL A 1 -1.263 1.183 -8.243 1.00 0.00 C
|
| 17 |
+
ATOM 7 CG2 VAL A 1 -0.506 -0.629 -9.809 1.00 0.00 C
|
| 18 |
+
ATOM 8 H VAL A 1 2.122 -1.290 -8.181 1.00 0.00 H
|
| 19 |
+
ATOM 9 HA VAL A 1 1.288 1.389 -9.200 1.00 0.00 H
|
| 20 |
+
ATOM 10 HB VAL A 1 -0.375 -0.649 -7.663 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HG1 VAL A 1 -2.271 0.769 -8.279 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HG1 VAL A 1 -1.092 1.635 -7.266 1.00 0.00 H
|
| 23 |
+
ATOM 13 3HG1 VAL A 1 -1.155 1.941 -9.019 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HG2 VAL A 1 -1.525 -1.016 -9.825 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HG2 VAL A 1 -0.375 0.084 -10.623 1.00 0.00 H
|
| 26 |
+
ATOM 16 3HG2 VAL A 1 0.197 -1.453 -9.932 1.00 0.00 H
|
| 27 |
+
ATOM 17 N LYS A 2 1.595 2.576 -6.981 1.00 0.00 N
|
| 28 |
+
ATOM 18 CA LYS A 2 1.689 3.307 -5.721 1.00 0.00 C
|
| 29 |
+
ATOM 19 C LYS A 2 0.507 2.986 -4.810 1.00 0.00 C
|
| 30 |
+
ATOM 20 O LYS A 2 -0.619 2.813 -5.283 1.00 0.00 O
|
| 31 |
+
ATOM 21 CB LYS A 2 1.759 4.813 -5.977 1.00 0.00 C
|
| 32 |
+
ATOM 22 CG LYS A 2 3.001 5.254 -6.737 1.00 0.00 C
|
| 33 |
+
ATOM 23 CD LYS A 2 3.080 6.772 -6.846 1.00 0.00 C
|
| 34 |
+
ATOM 24 CE LYS A 2 4.310 7.214 -7.628 1.00 0.00 C
|
| 35 |
+
ATOM 25 NZ LYS A 2 4.324 8.691 -7.850 1.00 0.00 N
|
| 36 |
+
ATOM 26 H LYS A 2 1.627 3.089 -7.851 1.00 0.00 H
|
| 37 |
+
ATOM 27 HA LYS A 2 2.601 2.999 -5.209 1.00 0.00 H
|
| 38 |
+
ATOM 28 1HB LYS A 2 0.884 5.126 -6.547 1.00 0.00 H
|
| 39 |
+
ATOM 29 2HB LYS A 2 1.737 5.345 -5.026 1.00 0.00 H
|
| 40 |
+
ATOM 30 1HG LYS A 2 3.891 4.890 -6.222 1.00 0.00 H
|
| 41 |
+
ATOM 31 2HG LYS A 2 2.984 4.829 -7.740 1.00 0.00 H
|
| 42 |
+
ATOM 32 1HD LYS A 2 2.188 7.148 -7.349 1.00 0.00 H
|
| 43 |
+
ATOM 33 2HD LYS A 2 3.123 7.207 -5.847 1.00 0.00 H
|
| 44 |
+
ATOM 34 1HE LYS A 2 5.209 6.931 -7.082 1.00 0.00 H
|
| 45 |
+
ATOM 35 2HE LYS A 2 4.326 6.712 -8.595 1.00 0.00 H
|
| 46 |
+
ATOM 36 1HZ LYS A 2 5.151 8.946 -8.370 1.00 0.00 H
|
| 47 |
+
ATOM 37 2HZ LYS A 2 3.502 8.962 -8.372 1.00 0.00 H
|
| 48 |
+
ATOM 38 3HZ LYS A 2 4.328 9.166 -6.959 1.00 0.00 H
|
| 49 |
+
ATOM 39 N ARG A 3 0.788 2.571 -3.571 1.00 0.00 N
|
| 50 |
+
ATOM 40 CA ARG A 3 -0.175 2.232 -2.528 1.00 0.00 C
|
| 51 |
+
ATOM 41 C ARG A 3 -0.705 3.487 -1.843 1.00 0.00 C
|
| 52 |
+
ATOM 42 O ARG A 3 0.061 4.400 -1.529 1.00 0.00 O
|
| 53 |
+
ATOM 43 CB ARG A 3 0.459 1.299 -1.494 1.00 0.00 C
|
| 54 |
+
ATOM 44 CG ARG A 3 0.759 -0.094 -2.024 1.00 0.00 C
|
| 55 |
+
ATOM 45 CD ARG A 3 1.262 -1.020 -0.925 1.00 0.00 C
|
| 56 |
+
ATOM 46 NE ARG A 3 2.310 -0.389 -0.127 1.00 0.00 N
|
| 57 |
+
ATOM 47 CZ ARG A 3 2.293 -0.284 1.199 1.00 0.00 C
|
| 58 |
+
ATOM 48 NH1 ARG A 3 1.278 -0.769 1.905 1.00 0.00 N
|
| 59 |
+
ATOM 49 NH2 ARG A 3 3.299 0.309 1.825 1.00 0.00 N
|
| 60 |
+
ATOM 50 H ARG A 3 1.775 2.496 -3.372 1.00 0.00 H
|
| 61 |
+
ATOM 51 HA ARG A 3 -1.018 1.718 -2.990 1.00 0.00 H
|
| 62 |
+
ATOM 52 1HB ARG A 3 1.391 1.733 -1.136 1.00 0.00 H
|
| 63 |
+
ATOM 53 2HB ARG A 3 -0.207 1.200 -0.637 1.00 0.00 H
|
| 64 |
+
ATOM 54 1HG ARG A 3 -0.148 -0.526 -2.447 1.00 0.00 H
|
| 65 |
+
ATOM 55 2HG ARG A 3 1.526 -0.032 -2.797 1.00 0.00 H
|
| 66 |
+
ATOM 56 1HD ARG A 3 0.437 -1.281 -0.263 1.00 0.00 H
|
| 67 |
+
ATOM 57 2HD ARG A 3 1.669 -1.926 -1.371 1.00 0.00 H
|
| 68 |
+
ATOM 58 HE ARG A 3 3.106 -0.004 -0.617 1.00 0.00 H
|
| 69 |
+
ATOM 59 1HH1 ARG A 3 0.508 -1.224 1.435 1.00 0.00 H
|
| 70 |
+
ATOM 60 2HH1 ARG A 3 1.276 -0.683 2.911 1.00 0.00 H
|
| 71 |
+
ATOM 61 1HH2 ARG A 3 4.076 0.680 1.295 1.00 0.00 H
|
| 72 |
+
ATOM 62 2HH2 ARG A 3 3.290 0.391 2.831 1.00 0.00 H
|
| 73 |
+
ATOM 63 N SER A 4 -2.029 3.570 -2.078 1.00 0.00 N
|
| 74 |
+
ATOM 64 CA SER A 4 -2.655 4.614 -1.273 1.00 0.00 C
|
| 75 |
+
ATOM 65 C SER A 4 -2.839 4.162 0.172 1.00 0.00 C
|
| 76 |
+
ATOM 66 O SER A 4 -2.748 2.970 0.471 1.00 0.00 O
|
| 77 |
+
ATOM 67 CB SER A 4 -4.007 5.011 -1.867 1.00 0.00 C
|
| 78 |
+
ATOM 68 OG SER A 4 -4.948 3.961 -1.723 1.00 0.00 O
|
| 79 |
+
ATOM 69 H SER A 4 -2.600 3.026 -2.708 1.00 0.00 H
|
| 80 |
+
ATOM 70 HA SER A 4 -2.004 5.489 -1.274 1.00 0.00 H
|
| 81 |
+
ATOM 71 1HB SER A 4 -4.375 5.906 -1.367 1.00 0.00 H
|
| 82 |
+
ATOM 72 2HB SER A 4 -3.884 5.253 -2.922 1.00 0.00 H
|
| 83 |
+
ATOM 73 HG SER A 4 -4.484 3.249 -1.277 1.00 0.00 H
|
| 84 |
+
ATOM 74 N LYS A 5 -2.751 5.177 1.113 1.00 0.00 N
|
| 85 |
+
ATOM 75 CA LYS A 5 -2.924 4.920 2.539 1.00 0.00 C
|
| 86 |
+
ATOM 76 C LYS A 5 -4.340 4.441 2.844 1.00 0.00 C
|
| 87 |
+
ATOM 77 O LYS A 5 -5.313 4.989 2.320 1.00 0.00 O
|
| 88 |
+
ATOM 78 CB LYS A 5 -2.609 6.175 3.353 1.00 0.00 C
|
| 89 |
+
ATOM 79 CG LYS A 5 -1.260 6.135 4.056 1.00 0.00 C
|
| 90 |
+
ATOM 80 CD LYS A 5 -1.180 7.170 5.172 1.00 0.00 C
|
| 91 |
+
ATOM 81 CE LYS A 5 0.202 7.198 5.811 1.00 0.00 C
|
| 92 |
+
ATOM 82 NZ LYS A 5 0.244 8.103 6.999 1.00 0.00 N
|
| 93 |
+
ATOM 83 H LYS A 5 -2.562 6.119 0.802 1.00 0.00 H
|
| 94 |
+
ATOM 84 HA LYS A 5 -2.232 4.131 2.835 1.00 0.00 H
|
| 95 |
+
ATOM 85 1HB LYS A 5 -2.623 7.047 2.698 1.00 0.00 H
|
| 96 |
+
ATOM 86 2HB LYS A 5 -3.380 6.321 4.109 1.00 0.00 H
|
| 97 |
+
ATOM 87 1HG LYS A 5 -1.101 5.144 4.482 1.00 0.00 H
|
| 98 |
+
ATOM 88 2HG LYS A 5 -0.468 6.332 3.334 1.00 0.00 H
|
| 99 |
+
ATOM 89 1HD LYS A 5 -1.403 8.159 4.768 1.00 0.00 H
|
| 100 |
+
ATOM 90 2HD LYS A 5 -1.918 6.935 5.939 1.00 0.00 H
|
| 101 |
+
ATOM 91 1HE LYS A 5 0.479 6.192 6.123 1.00 0.00 H
|
| 102 |
+
ATOM 92 2HE LYS A 5 0.934 7.542 5.080 1.00 0.00 H
|
| 103 |
+
ATOM 93 1HZ LYS A 5 1.173 8.097 7.395 1.00 0.00 H
|
| 104 |
+
ATOM 94 2HZ LYS A 5 0.006 9.043 6.715 1.00 0.00 H
|
| 105 |
+
ATOM 95 3HZ LYS A 5 -0.418 7.782 7.691 1.00 0.00 H
|
| 106 |
+
ATOM 96 N GLY A 6 -4.677 3.376 2.715 1.00 0.00 N
|
| 107 |
+
ATOM 97 CA GLY A 6 -5.943 2.764 3.081 1.00 0.00 C
|
| 108 |
+
ATOM 98 C GLY A 6 -5.923 1.250 2.987 1.00 0.00 C
|
| 109 |
+
ATOM 99 O GLY A 6 -4.905 0.659 2.621 1.00 0.00 O
|
| 110 |
+
ATOM 100 H GLY A 6 -3.964 2.808 2.280 1.00 0.00 H
|
| 111 |
+
ATOM 101 1HA GLY A 6 -6.203 3.047 4.101 1.00 0.00 H
|
| 112 |
+
ATOM 102 2HA GLY A 6 -6.731 3.143 2.432 1.00 0.00 H
|
| 113 |
+
ATOM 103 N LYS A 7 -6.609 0.650 3.703 1.00 0.00 N
|
| 114 |
+
ATOM 104 CA LYS A 7 -6.628 -0.807 3.795 1.00 0.00 C
|
| 115 |
+
ATOM 105 C LYS A 7 -7.149 -1.432 2.504 1.00 0.00 C
|
| 116 |
+
ATOM 106 O LYS A 7 -8.224 -1.069 2.022 1.00 0.00 O
|
| 117 |
+
ATOM 107 CB LYS A 7 -7.484 -1.259 4.979 1.00 0.00 C
|
| 118 |
+
ATOM 108 CG LYS A 7 -7.139 -2.647 5.498 1.00 0.00 C
|
| 119 |
+
ATOM 109 CD LYS A 7 -8.062 -3.064 6.636 1.00 0.00 C
|
| 120 |
+
ATOM 110 CE LYS A 7 -7.629 -4.388 7.251 1.00 0.00 C
|
| 121 |
+
ATOM 111 NZ LYS A 7 -8.602 -4.865 8.280 1.00 0.00 N
|
| 122 |
+
ATOM 112 H LYS A 7 -7.227 1.188 4.294 1.00 0.00 H
|
| 123 |
+
ATOM 113 HA LYS A 7 -5.607 -1.157 3.950 1.00 0.00 H
|
| 124 |
+
ATOM 114 1HB LYS A 7 -7.370 -0.552 5.801 1.00 0.00 H
|
| 125 |
+
ATOM 115 2HB LYS A 7 -8.535 -1.258 4.690 1.00 0.00 H
|
| 126 |
+
ATOM 116 1HG LYS A 7 -7.229 -3.371 4.688 1.00 0.00 H
|
| 127 |
+
ATOM 117 2HG LYS A 7 -6.110 -2.656 5.857 1.00 0.00 H
|
| 128 |
+
ATOM 118 1HD LYS A 7 -8.055 -2.296 7.410 1.00 0.00 H
|
| 129 |
+
ATOM 119 2HD LYS A 7 -9.080 -3.167 6.260 1.00 0.00 H
|
| 130 |
+
ATOM 120 1HE LYS A 7 -7.544 -5.141 6.469 1.00 0.00 H
|
| 131 |
+
ATOM 121 2HE LYS A 7 -6.652 -4.270 7.718 1.00 0.00 H
|
| 132 |
+
ATOM 122 1HZ LYS A 7 -8.282 -5.743 8.665 1.00 0.00 H
|
| 133 |
+
ATOM 123 2HZ LYS A 7 -8.674 -4.180 9.019 1.00 0.00 H
|
| 134 |
+
ATOM 124 3HZ LYS A 7 -9.508 -4.995 7.853 1.00 0.00 H
|
| 135 |
+
ATOM 125 N SER A 8 -6.424 -1.830 1.647 1.00 0.00 N
|
| 136 |
+
ATOM 126 CA SER A 8 -6.812 -2.540 0.433 1.00 0.00 C
|
| 137 |
+
ATOM 127 C SER A 8 -7.152 -3.997 0.729 1.00 0.00 C
|
| 138 |
+
ATOM 128 O SER A 8 -6.481 -4.645 1.535 1.00 0.00 O
|
| 139 |
+
ATOM 129 CB SER A 8 -5.695 -2.471 -0.609 1.00 0.00 C
|
| 140 |
+
ATOM 130 OG SER A 8 -6.011 -3.266 -1.739 1.00 0.00 O
|
| 141 |
+
ATOM 131 H SER A 8 -5.447 -1.637 1.813 1.00 0.00 H
|
| 142 |
+
ATOM 132 HA SER A 8 -7.702 -2.062 0.022 1.00 0.00 H
|
| 143 |
+
ATOM 133 1HB SER A 8 -5.548 -1.436 -0.916 1.00 0.00 H
|
| 144 |
+
ATOM 134 2HB SER A 8 -4.762 -2.816 -0.165 1.00 0.00 H
|
| 145 |
+
ATOM 135 HG SER A 8 -6.869 -3.656 -1.557 1.00 0.00 H
|
| 146 |
+
ATOM 136 N LEU A 9 -8.395 -4.396 0.468 1.00 0.00 N
|
| 147 |
+
ATOM 137 CA LEU A 9 -8.920 -5.744 0.653 1.00 0.00 C
|
| 148 |
+
ATOM 138 C LEU A 9 -8.226 -6.731 -0.281 1.00 0.00 C
|
| 149 |
+
ATOM 139 O LEU A 9 -7.941 -7.865 0.109 1.00 0.00 O
|
| 150 |
+
ATOM 140 CB LEU A 9 -10.431 -5.770 0.409 1.00 0.00 C
|
| 151 |
+
ATOM 141 CG LEU A 9 -11.290 -4.967 1.388 1.00 0.00 C
|
| 152 |
+
ATOM 142 CD1 LEU A 9 -12.737 -4.921 0.910 1.00 0.00 C
|
| 153 |
+
ATOM 143 CD2 LEU A 9 -11.203 -5.564 2.789 1.00 0.00 C
|
| 154 |
+
ATOM 144 H LEU A 9 -9.005 -3.675 0.110 1.00 0.00 H
|
| 155 |
+
ATOM 145 HA LEU A 9 -8.728 -6.052 1.680 1.00 0.00 H
|
| 156 |
+
ATOM 146 1HB LEU A 9 -10.628 -5.383 -0.590 1.00 0.00 H
|
| 157 |
+
ATOM 147 2HB LEU A 9 -10.772 -6.804 0.449 1.00 0.00 H
|
| 158 |
+
ATOM 148 HG LEU A 9 -10.937 -3.936 1.420 1.00 0.00 H
|
| 159 |
+
ATOM 149 1HD1 LEU A 9 -13.336 -4.346 1.617 1.00 0.00 H
|
| 160 |
+
ATOM 150 2HD1 LEU A 9 -12.781 -4.448 -0.071 1.00 0.00 H
|
| 161 |
+
ATOM 151 3HD1 LEU A 9 -13.130 -5.935 0.843 1.00 0.00 H
|
| 162 |
+
ATOM 152 1HD2 LEU A 9 -11.820 -4.980 3.473 1.00 0.00 H
|
| 163 |
+
ATOM 153 2HD2 LEU A 9 -11.560 -6.594 2.769 1.00 0.00 H
|
| 164 |
+
ATOM 154 3HD2 LEU A 9 -10.167 -5.546 3.129 1.00 0.00 H
|
| 165 |
+
ATOM 155 N LEU A 10 -7.618 -6.303 -1.367 1.00 0.00 N
|
| 166 |
+
ATOM 156 CA LEU A 10 -6.926 -7.161 -2.323 1.00 0.00 C
|
| 167 |
+
ATOM 157 C LEU A 10 -5.429 -6.869 -2.331 1.00 0.00 C
|
| 168 |
+
ATOM 158 O LEU A 10 -4.997 -5.803 -1.885 1.00 0.00 O
|
| 169 |
+
ATOM 159 CB LEU A 10 -7.502 -6.970 -3.729 1.00 0.00 C
|
| 170 |
+
ATOM 160 CG LEU A 10 -8.997 -7.247 -3.892 1.00 0.00 C
|
| 171 |
+
ATOM 161 CD1 LEU A 10 -9.466 -6.825 -5.280 1.00 0.00 C
|
| 172 |
+
ATOM 162 CD2 LEU A 10 -9.298 -8.722 -3.646 1.00 0.00 C
|
| 173 |
+
ATOM 163 H LEU A 10 -7.645 -5.307 -1.530 1.00 0.00 H
|
| 174 |
+
ATOM 164 HA LEU A 10 -7.072 -8.199 -2.025 1.00 0.00 H
|
| 175 |
+
ATOM 165 1HB LEU A 10 -7.326 -5.941 -4.040 1.00 0.00 H
|
| 176 |
+
ATOM 166 2HB LEU A 10 -6.972 -7.631 -4.415 1.00 0.00 H
|
| 177 |
+
ATOM 167 HG LEU A 10 -9.559 -6.647 -3.175 1.00 0.00 H
|
| 178 |
+
ATOM 168 1HD1 LEU A 10 -10.532 -7.028 -5.381 1.00 0.00 H
|
| 179 |
+
ATOM 169 2HD1 LEU A 10 -9.286 -5.759 -5.416 1.00 0.00 H
|
| 180 |
+
ATOM 170 3HD1 LEU A 10 -8.917 -7.386 -6.035 1.00 0.00 H
|
| 181 |
+
ATOM 171 1HD2 LEU A 10 -10.367 -8.900 -3.766 1.00 0.00 H
|
| 182 |
+
ATOM 172 2HD2 LEU A 10 -8.746 -9.330 -4.363 1.00 0.00 H
|
| 183 |
+
ATOM 173 3HD2 LEU A 10 -8.996 -8.991 -2.634 1.00 0.00 H
|
| 184 |
+
ATOM 174 N LYS A 11 -4.547 -7.923 -2.475 1.00 0.00 N
|
| 185 |
+
ATOM 175 CA LYS A 11 -3.104 -7.738 -2.603 1.00 0.00 C
|
| 186 |
+
ATOM 176 C LYS A 11 -2.778 -6.648 -3.620 1.00 0.00 C
|
| 187 |
+
ATOM 177 O LYS A 11 -3.495 -6.478 -4.608 1.00 0.00 O
|
| 188 |
+
ATOM 178 CB LYS A 11 -2.428 -9.049 -3.005 1.00 0.00 C
|
| 189 |
+
ATOM 179 CG LYS A 11 -2.568 -10.160 -1.975 1.00 0.00 C
|
| 190 |
+
ATOM 180 CD LYS A 11 -1.910 -11.449 -2.450 1.00 0.00 C
|
| 191 |
+
ATOM 181 CE LYS A 11 -2.088 -12.574 -1.439 1.00 0.00 C
|
| 192 |
+
ATOM 182 NZ LYS A 11 -2.858 -13.718 -2.012 1.00 0.00 N
|
| 193 |
+
ATOM 183 H LYS A 11 -4.926 -8.859 -2.491 1.00 0.00 H
|
| 194 |
+
ATOM 184 HA LYS A 11 -2.708 -7.425 -1.636 1.00 0.00 H
|
| 195 |
+
ATOM 185 1HB LYS A 11 -2.852 -9.404 -3.945 1.00 0.00 H
|
| 196 |
+
ATOM 186 2HB LYS A 11 -1.365 -8.874 -3.171 1.00 0.00 H
|
| 197 |
+
ATOM 187 1HG LYS A 11 -2.101 -9.850 -1.039 1.00 0.00 H
|
| 198 |
+
ATOM 188 2HG LYS A 11 -3.624 -10.351 -1.788 1.00 0.00 H
|
| 199 |
+
ATOM 189 1HD LYS A 11 -2.351 -11.754 -3.400 1.00 0.00 H
|
| 200 |
+
ATOM 190 2HD LYS A 11 -0.844 -11.279 -2.603 1.00 0.00 H
|
| 201 |
+
ATOM 191 1HE LYS A 11 -1.111 -12.932 -1.118 1.00 0.00 H
|
| 202 |
+
ATOM 192 2HE LYS A 11 -2.617 -12.197 -0.564 1.00 0.00 H
|
| 203 |
+
ATOM 193 1HZ LYS A 11 -2.956 -14.442 -1.314 1.00 0.00 H
|
| 204 |
+
ATOM 194 2HZ LYS A 11 -3.774 -13.399 -2.297 1.00 0.00 H
|
| 205 |
+
ATOM 195 3HZ LYS A 11 -2.367 -14.088 -2.813 1.00 0.00 H
|
| 206 |
+
ATOM 196 N PRO A 12 -1.927 -5.770 -3.346 1.00 0.00 N
|
| 207 |
+
ATOM 197 CA PRO A 12 -1.601 -4.726 -4.319 1.00 0.00 C
|
| 208 |
+
ATOM 198 C PRO A 12 -0.933 -5.279 -5.576 1.00 0.00 C
|
| 209 |
+
ATOM 199 O PRO A 12 -0.367 -6.375 -5.548 1.00 0.00 O
|
| 210 |
+
ATOM 200 CB PRO A 12 -0.643 -3.813 -3.550 1.00 0.00 C
|
| 211 |
+
ATOM 201 CG PRO A 12 -0.020 -4.696 -2.517 1.00 0.00 C
|
| 212 |
+
ATOM 202 CD PRO A 12 -1.013 -5.755 -2.134 1.00 0.00 C
|
| 213 |
+
ATOM 203 HA PRO A 12 -2.520 -4.187 -4.593 1.00 0.00 H
|
| 214 |
+
ATOM 204 1HB PRO A 12 0.099 -3.381 -4.238 1.00 0.00 H
|
| 215 |
+
ATOM 205 2HB PRO A 12 -1.198 -2.973 -3.107 1.00 0.00 H
|
| 216 |
+
ATOM 206 1HG PRO A 12 0.899 -5.153 -2.912 1.00 0.00 H
|
| 217 |
+
ATOM 207 2HG PRO A 12 0.272 -4.104 -1.637 1.00 0.00 H
|
| 218 |
+
ATOM 208 1HD PRO A 12 -0.492 -6.713 -1.991 1.00 0.00 H
|
| 219 |
+
ATOM 209 2HD PRO A 12 -1.533 -5.455 -1.212 1.00 0.00 H
|
| 220 |
+
ATOM 210 N ALA A 13 -1.335 -4.672 -6.743 1.00 0.00 N
|
| 221 |
+
ATOM 211 CA ALA A 13 -0.691 -4.963 -8.021 1.00 0.00 C
|
| 222 |
+
ATOM 212 C ALA A 13 0.758 -4.486 -8.026 1.00 0.00 C
|
| 223 |
+
ATOM 213 O ALA A 13 1.091 -3.485 -7.388 1.00 0.00 O
|
| 224 |
+
ATOM 214 CB ALA A 13 -1.465 -4.315 -9.167 1.00 0.00 C
|
| 225 |
+
ATOM 215 H ALA A 13 -2.095 -4.008 -6.715 1.00 0.00 H
|
| 226 |
+
ATOM 216 HA ALA A 13 -0.691 -6.044 -8.162 1.00 0.00 H
|
| 227 |
+
ATOM 217 1HB ALA A 13 -0.972 -4.541 -10.113 1.00 0.00 H
|
| 228 |
+
ATOM 218 2HB ALA A 13 -2.483 -4.706 -9.186 1.00 0.00 H
|
| 229 |
+
ATOM 219 3HB ALA A 13 -1.493 -3.236 -9.022 1.00 0.00 H
|
| 230 |
+
ATOM 220 N PRO A 14 1.594 -5.298 -8.535 1.00 0.00 N
|
| 231 |
+
ATOM 221 CA PRO A 14 2.983 -4.852 -8.667 1.00 0.00 C
|
| 232 |
+
ATOM 222 C PRO A 14 3.120 -3.593 -9.520 1.00 0.00 C
|
| 233 |
+
ATOM 223 O PRO A 14 2.371 -3.411 -10.483 1.00 0.00 O
|
| 234 |
+
ATOM 224 CB PRO A 14 3.673 -6.044 -9.336 1.00 0.00 C
|
| 235 |
+
ATOM 225 CG PRO A 14 2.575 -6.775 -10.039 1.00 0.00 C
|
| 236 |
+
ATOM 226 CD PRO A 14 1.286 -6.511 -9.316 1.00 0.00 C
|
| 237 |
+
ATOM 227 HA PRO A 14 3.401 -4.669 -7.666 1.00 0.00 H
|
| 238 |
+
ATOM 228 1HB PRO A 14 4.452 -5.689 -10.026 1.00 0.00 H
|
| 239 |
+
ATOM 229 2HB PRO A 14 4.174 -6.663 -8.577 1.00 0.00 H
|
| 240 |
+
ATOM 230 1HG PRO A 14 2.506 -6.442 -11.085 1.00 0.00 H
|
| 241 |
+
ATOM 231 2HG PRO A 14 2.791 -7.853 -10.062 1.00 0.00 H
|
| 242 |
+
ATOM 232 1HD PRO A 14 0.484 -6.334 -10.048 1.00 0.00 H
|
| 243 |
+
ATOM 233 2HD PRO A 14 1.043 -7.370 -8.674 1.00 0.00 H
|
| 244 |
+
ATOM 234 N GLY A 15 3.793 -2.538 -8.990 1.00 0.00 N
|
| 245 |
+
ATOM 235 CA GLY A 15 4.134 -1.373 -9.792 1.00 0.00 C
|
| 246 |
+
ATOM 236 C GLY A 15 3.168 -0.218 -9.606 1.00 0.00 C
|
| 247 |
+
ATOM 237 O GLY A 15 3.294 0.820 -10.256 1.00 0.00 O
|
| 248 |
+
ATOM 238 H GLY A 15 4.063 -2.562 -8.017 1.00 0.00 H
|
| 249 |
+
ATOM 239 1HA GLY A 15 5.137 -1.034 -9.534 1.00 0.00 H
|
| 250 |
+
ATOM 240 2HA GLY A 15 4.150 -1.649 -10.846 1.00 0.00 H
|
| 251 |
+
TER
|
| 252 |
+
score 34.133
|
| 253 |
+
silent_score 34.133
|
| 254 |
+
time 0
|
| 255 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_101_197_0001.pdb
ADDED
|
@@ -0,0 +1,247 @@
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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 SER A 1 C GLN A 15 1.21
|
| 11 |
+
ATOM 1 N SER A 1 4.305 -3.381 -3.482 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA SER A 1 3.853 -3.784 -4.810 1.00 0.00 C
|
| 13 |
+
ATOM 3 C SER A 1 4.202 -2.730 -5.855 1.00 0.00 C
|
| 14 |
+
ATOM 4 O SER A 1 4.159 -2.995 -7.056 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB SER A 1 2.345 -4.035 -4.810 1.00 0.00 C
|
| 16 |
+
ATOM 6 OG SER A 1 1.633 -2.820 -4.653 1.00 0.00 O
|
| 17 |
+
ATOM 7 H SER A 1 3.659 -2.911 -2.864 1.00 0.00 H
|
| 18 |
+
ATOM 8 HA SER A 1 4.360 -4.711 -5.082 1.00 0.00 H
|
| 19 |
+
ATOM 9 1HB SER A 1 2.056 -4.513 -5.745 1.00 0.00 H
|
| 20 |
+
ATOM 10 2HB SER A 1 2.090 -4.718 -4.001 1.00 0.00 H
|
| 21 |
+
ATOM 11 HG SER A 1 2.298 -2.131 -4.585 1.00 0.00 H
|
| 22 |
+
ATOM 12 N MET A 2 4.551 -1.515 -5.331 1.00 0.00 N
|
| 23 |
+
ATOM 13 CA MET A 2 4.791 -0.376 -6.213 1.00 0.00 C
|
| 24 |
+
ATOM 14 C MET A 2 6.257 0.042 -6.176 1.00 0.00 C
|
| 25 |
+
ATOM 15 O MET A 2 6.716 0.788 -7.042 1.00 0.00 O
|
| 26 |
+
ATOM 16 CB MET A 2 3.900 0.804 -5.822 1.00 0.00 C
|
| 27 |
+
ATOM 17 CG MET A 2 2.414 0.532 -5.987 1.00 0.00 C
|
| 28 |
+
ATOM 18 SD MET A 2 1.402 2.058 -5.867 1.00 0.00 S
|
| 29 |
+
ATOM 19 CE MET A 2 1.033 2.059 -4.090 1.00 0.00 C
|
| 30 |
+
ATOM 20 H MET A 2 4.646 -1.393 -4.333 1.00 0.00 H
|
| 31 |
+
ATOM 21 HA MET A 2 4.548 -0.672 -7.233 1.00 0.00 H
|
| 32 |
+
ATOM 22 1HB MET A 2 4.083 1.069 -4.782 1.00 0.00 H
|
| 33 |
+
ATOM 23 2HB MET A 2 4.157 1.672 -6.431 1.00 0.00 H
|
| 34 |
+
ATOM 24 1HG MET A 2 2.234 0.073 -6.958 1.00 0.00 H
|
| 35 |
+
ATOM 25 2HG MET A 2 2.084 -0.163 -5.215 1.00 0.00 H
|
| 36 |
+
ATOM 26 1HE MET A 2 0.421 2.927 -3.846 1.00 0.00 H
|
| 37 |
+
ATOM 27 2HE MET A 2 0.492 1.148 -3.830 1.00 0.00 H
|
| 38 |
+
ATOM 28 3HE MET A 2 1.965 2.102 -3.525 1.00 0.00 H
|
| 39 |
+
ATOM 29 N GLY A 3 7.104 -0.402 -5.082 1.00 0.00 N
|
| 40 |
+
ATOM 30 CA GLY A 3 8.505 -0.045 -4.918 1.00 0.00 C
|
| 41 |
+
ATOM 31 C GLY A 3 8.703 1.338 -4.328 1.00 0.00 C
|
| 42 |
+
ATOM 32 O GLY A 3 9.612 2.067 -4.733 1.00 0.00 O
|
| 43 |
+
ATOM 33 H GLY A 3 6.666 -1.002 -4.398 1.00 0.00 H
|
| 44 |
+
ATOM 34 1HA GLY A 3 8.993 -0.774 -4.271 1.00 0.00 H
|
| 45 |
+
ATOM 35 2HA GLY A 3 9.007 -0.087 -5.884 1.00 0.00 H
|
| 46 |
+
ATOM 36 N VAL A 4 7.917 1.760 -3.307 1.00 0.00 N
|
| 47 |
+
ATOM 37 CA VAL A 4 7.972 3.075 -2.676 1.00 0.00 C
|
| 48 |
+
ATOM 38 C VAL A 4 8.148 2.918 -1.168 1.00 0.00 C
|
| 49 |
+
ATOM 39 O VAL A 4 7.549 2.031 -0.555 1.00 0.00 O
|
| 50 |
+
ATOM 40 CB VAL A 4 6.704 3.904 -2.982 1.00 0.00 C
|
| 51 |
+
ATOM 41 CG1 VAL A 4 6.782 5.276 -2.314 1.00 0.00 C
|
| 52 |
+
ATOM 42 CG2 VAL A 4 6.513 4.050 -4.490 1.00 0.00 C
|
| 53 |
+
ATOM 43 H VAL A 4 7.245 1.083 -2.976 1.00 0.00 H
|
| 54 |
+
ATOM 44 HA VAL A 4 8.834 3.613 -3.073 1.00 0.00 H
|
| 55 |
+
ATOM 45 HB VAL A 4 5.838 3.396 -2.558 1.00 0.00 H
|
| 56 |
+
ATOM 46 1HG1 VAL A 4 5.879 5.844 -2.542 1.00 0.00 H
|
| 57 |
+
ATOM 47 2HG1 VAL A 4 6.869 5.151 -1.235 1.00 0.00 H
|
| 58 |
+
ATOM 48 3HG1 VAL A 4 7.652 5.814 -2.689 1.00 0.00 H
|
| 59 |
+
ATOM 49 1HG2 VAL A 4 5.616 4.636 -4.688 1.00 0.00 H
|
| 60 |
+
ATOM 50 2HG2 VAL A 4 7.378 4.555 -4.919 1.00 0.00 H
|
| 61 |
+
ATOM 51 3HG2 VAL A 4 6.409 3.063 -4.941 1.00 0.00 H
|
| 62 |
+
ATOM 52 N ALA A 5 9.000 3.833 -0.379 1.00 0.00 N
|
| 63 |
+
ATOM 53 CA ALA A 5 9.216 3.826 1.066 1.00 0.00 C
|
| 64 |
+
ATOM 54 C ALA A 5 8.032 4.449 1.800 1.00 0.00 C
|
| 65 |
+
ATOM 55 O ALA A 5 7.521 5.495 1.392 1.00 0.00 O
|
| 66 |
+
ATOM 56 CB ALA A 5 10.504 4.567 1.415 1.00 0.00 C
|
| 67 |
+
ATOM 57 H ALA A 5 9.468 4.528 -0.943 1.00 0.00 H
|
| 68 |
+
ATOM 58 HA ALA A 5 9.307 2.789 1.390 1.00 0.00 H
|
| 69 |
+
ATOM 59 1HB ALA A 5 10.651 4.553 2.495 1.00 0.00 H
|
| 70 |
+
ATOM 60 2HB ALA A 5 11.348 4.079 0.928 1.00 0.00 H
|
| 71 |
+
ATOM 61 3HB ALA A 5 10.434 5.598 1.072 1.00 0.00 H
|
| 72 |
+
ATOM 62 N MET A 6 7.707 3.790 2.912 1.00 0.00 N
|
| 73 |
+
ATOM 63 CA MET A 6 6.523 4.376 3.534 1.00 0.00 C
|
| 74 |
+
ATOM 64 C MET A 6 6.211 3.692 4.861 1.00 0.00 C
|
| 75 |
+
ATOM 65 O MET A 6 6.942 2.798 5.290 1.00 0.00 O
|
| 76 |
+
ATOM 66 CB MET A 6 5.317 4.275 2.598 1.00 0.00 C
|
| 77 |
+
ATOM 67 CG MET A 6 4.895 2.846 2.293 1.00 0.00 C
|
| 78 |
+
ATOM 68 SD MET A 6 3.569 2.760 1.028 1.00 0.00 S
|
| 79 |
+
ATOM 69 CE MET A 6 2.797 4.385 1.262 1.00 0.00 C
|
| 80 |
+
ATOM 70 H MET A 6 8.147 2.992 3.347 1.00 0.00 H
|
| 81 |
+
ATOM 71 HA MET A 6 6.722 5.429 3.732 1.00 0.00 H
|
| 82 |
+
ATOM 72 1HB MET A 6 4.468 4.793 3.042 1.00 0.00 H
|
| 83 |
+
ATOM 73 2HB MET A 6 5.546 4.771 1.654 1.00 0.00 H
|
| 84 |
+
ATOM 74 1HG MET A 6 5.755 2.282 1.933 1.00 0.00 H
|
| 85 |
+
ATOM 75 2HG MET A 6 4.534 2.371 3.205 1.00 0.00 H
|
| 86 |
+
ATOM 76 1HE MET A 6 1.966 4.497 0.565 1.00 0.00 H
|
| 87 |
+
ATOM 77 2HE MET A 6 2.428 4.469 2.285 1.00 0.00 H
|
| 88 |
+
ATOM 78 3HE MET A 6 3.533 5.168 1.077 1.00 0.00 H
|
| 89 |
+
ATOM 79 N SER A 7 4.958 3.990 5.367 1.00 0.00 N
|
| 90 |
+
ATOM 80 CA SER A 7 4.519 3.455 6.652 1.00 0.00 C
|
| 91 |
+
ATOM 81 C SER A 7 4.173 1.973 6.545 1.00 0.00 C
|
| 92 |
+
ATOM 82 O SER A 7 4.065 1.434 5.442 1.00 0.00 O
|
| 93 |
+
ATOM 83 CB SER A 7 3.310 4.233 7.173 1.00 0.00 C
|
| 94 |
+
ATOM 84 OG SER A 7 2.135 3.865 6.471 1.00 0.00 O
|
| 95 |
+
ATOM 85 H SER A 7 4.334 4.586 4.843 1.00 0.00 H
|
| 96 |
+
ATOM 86 HA SER A 7 5.335 3.560 7.368 1.00 0.00 H
|
| 97 |
+
ATOM 87 1HB SER A 7 3.181 4.035 8.237 1.00 0.00 H
|
| 98 |
+
ATOM 88 2HB SER A 7 3.488 5.301 7.058 1.00 0.00 H
|
| 99 |
+
ATOM 89 HG SER A 7 2.406 3.203 5.830 1.00 0.00 H
|
| 100 |
+
ATOM 90 N GLN A 8 3.993 1.071 7.604 1.00 0.00 N
|
| 101 |
+
ATOM 91 CA GLN A 8 3.817 -0.376 7.668 1.00 0.00 C
|
| 102 |
+
ATOM 92 C GLN A 8 2.531 -0.805 6.966 1.00 0.00 C
|
| 103 |
+
ATOM 93 O GLN A 8 2.529 -1.769 6.199 1.00 0.00 O
|
| 104 |
+
ATOM 94 CB GLN A 8 3.806 -0.853 9.121 1.00 0.00 C
|
| 105 |
+
ATOM 95 CG GLN A 8 3.740 -2.367 9.271 1.00 0.00 C
|
| 106 |
+
ATOM 96 CD GLN A 8 4.974 -3.065 8.730 1.00 0.00 C
|
| 107 |
+
ATOM 97 OE1 GLN A 8 6.090 -2.547 8.831 1.00 0.00 O
|
| 108 |
+
ATOM 98 NE2 GLN A 8 4.781 -4.246 8.152 1.00 0.00 N
|
| 109 |
+
ATOM 99 H GLN A 8 3.997 1.605 8.462 1.00 0.00 H
|
| 110 |
+
ATOM 100 HA GLN A 8 4.653 -0.849 7.153 1.00 0.00 H
|
| 111 |
+
ATOM 101 1HB GLN A 8 4.705 -0.500 9.627 1.00 0.00 H
|
| 112 |
+
ATOM 102 2HB GLN A 8 2.949 -0.422 9.639 1.00 0.00 H
|
| 113 |
+
ATOM 103 1HG GLN A 8 3.648 -2.613 10.329 1.00 0.00 H
|
| 114 |
+
ATOM 104 2HG GLN A 8 2.873 -2.739 8.724 1.00 0.00 H
|
| 115 |
+
ATOM 105 1HE2 GLN A 8 5.558 -4.753 7.777 1.00 0.00 H
|
| 116 |
+
ATOM 106 2HE2 GLN A 8 3.859 -4.629 8.092 1.00 0.00 H
|
| 117 |
+
ATOM 107 N ALA A 9 1.369 -0.084 7.177 1.00 0.00 N
|
| 118 |
+
ATOM 108 CA ALA A 9 0.168 -0.433 6.423 1.00 0.00 C
|
| 119 |
+
ATOM 109 C ALA A 9 0.311 -0.045 4.954 1.00 0.00 C
|
| 120 |
+
ATOM 110 O ALA A 9 -0.046 -0.819 4.063 1.00 0.00 O
|
| 121 |
+
ATOM 111 CB ALA A 9 -1.058 0.242 7.031 1.00 0.00 C
|
| 122 |
+
ATOM 112 H ALA A 9 1.330 0.678 7.839 1.00 0.00 H
|
| 123 |
+
ATOM 113 HA ALA A 9 0.037 -1.514 6.475 1.00 0.00 H
|
| 124 |
+
ATOM 114 1HB ALA A 9 -1.944 -0.029 6.457 1.00 0.00 H
|
| 125 |
+
ATOM 115 2HB ALA A 9 -1.180 -0.086 8.063 1.00 0.00 H
|
| 126 |
+
ATOM 116 3HB ALA A 9 -0.927 1.323 7.008 1.00 0.00 H
|
| 127 |
+
ATOM 117 N GLU A 10 0.695 1.016 4.712 1.00 0.00 N
|
| 128 |
+
ATOM 118 CA GLU A 10 1.013 1.499 3.372 1.00 0.00 C
|
| 129 |
+
ATOM 119 C GLU A 10 2.118 0.664 2.732 1.00 0.00 C
|
| 130 |
+
ATOM 120 O GLU A 10 2.089 0.405 1.527 1.00 0.00 O
|
| 131 |
+
ATOM 121 CB GLU A 10 1.425 2.973 3.414 1.00 0.00 C
|
| 132 |
+
ATOM 122 CG GLU A 10 0.306 3.912 3.840 1.00 0.00 C
|
| 133 |
+
ATOM 123 CD GLU A 10 0.752 5.361 3.961 1.00 0.00 C
|
| 134 |
+
ATOM 124 OE1 GLU A 10 -0.004 6.266 3.540 1.00 0.00 O
|
| 135 |
+
ATOM 125 OE2 GLU A 10 1.867 5.592 4.480 1.00 0.00 O
|
| 136 |
+
ATOM 126 H GLU A 10 0.812 1.637 5.500 1.00 0.00 H
|
| 137 |
+
ATOM 127 HA GLU A 10 0.122 1.405 2.750 1.00 0.00 H
|
| 138 |
+
ATOM 128 1HB GLU A 10 2.257 3.099 4.107 1.00 0.00 H
|
| 139 |
+
ATOM 129 2HB GLU A 10 1.771 3.282 2.428 1.00 0.00 H
|
| 140 |
+
ATOM 130 1HG GLU A 10 -0.500 3.855 3.109 1.00 0.00 H
|
| 141 |
+
ATOM 131 2HG GLU A 10 -0.087 3.580 4.800 1.00 0.00 H
|
| 142 |
+
ATOM 132 N TRP A 11 3.004 0.134 3.518 1.00 0.00 N
|
| 143 |
+
ATOM 133 CA TRP A 11 4.125 -0.688 3.073 1.00 0.00 C
|
| 144 |
+
ATOM 134 C TRP A 11 3.638 -1.860 2.228 1.00 0.00 C
|
| 145 |
+
ATOM 135 O TRP A 11 4.203 -2.149 1.170 1.00 0.00 O
|
| 146 |
+
ATOM 136 CB TRP A 11 4.924 -1.204 4.273 1.00 0.00 C
|
| 147 |
+
ATOM 137 CG TRP A 11 6.116 -2.032 3.900 1.00 0.00 C
|
| 148 |
+
ATOM 138 CD1 TRP A 11 7.191 -1.640 3.152 1.00 0.00 C
|
| 149 |
+
ATOM 139 CD2 TRP A 11 6.351 -3.399 4.254 1.00 0.00 C
|
| 150 |
+
ATOM 140 NE1 TRP A 11 8.082 -2.680 3.021 1.00 0.00 N
|
| 151 |
+
ATOM 141 CE2 TRP A 11 7.590 -3.770 3.687 1.00 0.00 C
|
| 152 |
+
ATOM 142 CE3 TRP A 11 5.634 -4.346 4.997 1.00 0.00 C
|
| 153 |
+
ATOM 143 CZ2 TRP A 11 8.128 -5.051 3.840 1.00 0.00 C
|
| 154 |
+
ATOM 144 CZ3 TRP A 11 6.170 -5.619 5.148 1.00 0.00 C
|
| 155 |
+
ATOM 145 CH2 TRP A 11 7.406 -5.958 4.572 1.00 0.00 C
|
| 156 |
+
ATOM 146 H TRP A 11 2.889 0.317 4.505 1.00 0.00 H
|
| 157 |
+
ATOM 147 HA TRP A 11 4.781 -0.074 2.457 1.00 0.00 H
|
| 158 |
+
ATOM 148 1HB TRP A 11 5.271 -0.360 4.869 1.00 0.00 H
|
| 159 |
+
ATOM 149 2HB TRP A 11 4.277 -1.809 4.908 1.00 0.00 H
|
| 160 |
+
ATOM 150 HD1 TRP A 11 7.322 -0.649 2.722 1.00 0.00 H
|
| 161 |
+
ATOM 151 HE1 TRP A 11 8.956 -2.646 2.516 1.00 0.00 H
|
| 162 |
+
ATOM 152 HE3 TRP A 11 4.677 -4.088 5.449 1.00 0.00 H
|
| 163 |
+
ATOM 153 HZ2 TRP A 11 9.085 -5.333 3.402 1.00 0.00 H
|
| 164 |
+
ATOM 154 HZ3 TRP A 11 5.605 -6.351 5.726 1.00 0.00 H
|
| 165 |
+
ATOM 155 HH2 TRP A 11 7.797 -6.966 4.711 1.00 0.00 H
|
| 166 |
+
ATOM 156 N LEU A 12 2.628 -2.481 2.803 1.00 0.00 N
|
| 167 |
+
ATOM 157 CA LEU A 12 2.101 -3.646 2.100 1.00 0.00 C
|
| 168 |
+
ATOM 158 C LEU A 12 1.607 -3.262 0.709 1.00 0.00 C
|
| 169 |
+
ATOM 159 O LEU A 12 1.826 -3.997 -0.257 1.00 0.00 O
|
| 170 |
+
ATOM 160 CB LEU A 12 0.964 -4.287 2.900 1.00 0.00 C
|
| 171 |
+
ATOM 161 CG LEU A 12 1.362 -4.991 4.198 1.00 0.00 C
|
| 172 |
+
ATOM 162 CD1 LEU A 12 0.122 -5.324 5.021 1.00 0.00 C
|
| 173 |
+
ATOM 163 CD2 LEU A 12 2.166 -6.252 3.898 1.00 0.00 C
|
| 174 |
+
ATOM 164 H LEU A 12 2.209 -2.204 3.679 1.00 0.00 H
|
| 175 |
+
ATOM 165 HA LEU A 12 2.903 -4.375 1.990 1.00 0.00 H
|
| 176 |
+
ATOM 166 1HB LEU A 12 0.242 -3.514 3.157 1.00 0.00 H
|
| 177 |
+
ATOM 167 2HB LEU A 12 0.467 -5.024 2.269 1.00 0.00 H
|
| 178 |
+
ATOM 168 HG LEU A 12 1.971 -4.320 4.804 1.00 0.00 H
|
| 179 |
+
ATOM 169 1HD1 LEU A 12 0.420 -5.825 5.942 1.00 0.00 H
|
| 180 |
+
ATOM 170 2HD1 LEU A 12 -0.411 -4.405 5.265 1.00 0.00 H
|
| 181 |
+
ATOM 171 3HD1 LEU A 12 -0.530 -5.981 4.446 1.00 0.00 H
|
| 182 |
+
ATOM 172 1HD2 LEU A 12 2.441 -6.739 4.834 1.00 0.00 H
|
| 183 |
+
ATOM 173 2HD2 LEU A 12 1.563 -6.934 3.297 1.00 0.00 H
|
| 184 |
+
ATOM 174 3HD2 LEU A 12 3.069 -5.986 3.348 1.00 0.00 H
|
| 185 |
+
ATOM 175 N PHE A 13 1.046 -2.217 0.637 1.00 0.00 N
|
| 186 |
+
ATOM 176 CA PHE A 13 0.578 -1.692 -0.640 1.00 0.00 C
|
| 187 |
+
ATOM 177 C PHE A 13 1.749 -1.221 -1.494 1.00 0.00 C
|
| 188 |
+
ATOM 178 O PHE A 13 1.827 -1.542 -2.681 1.00 0.00 O
|
| 189 |
+
ATOM 179 CB PHE A 13 -0.408 -0.541 -0.420 1.00 0.00 C
|
| 190 |
+
ATOM 180 CG PHE A 13 -1.671 -0.950 0.288 1.00 0.00 C
|
| 191 |
+
ATOM 181 CD1 PHE A 13 -2.703 -1.572 -0.405 1.00 0.00 C
|
| 192 |
+
ATOM 182 CD2 PHE A 13 -1.827 -0.712 1.647 1.00 0.00 C
|
| 193 |
+
ATOM 183 CE1 PHE A 13 -3.873 -1.952 0.248 1.00 0.00 C
|
| 194 |
+
ATOM 184 CE2 PHE A 13 -2.994 -1.089 2.306 1.00 0.00 C
|
| 195 |
+
ATOM 185 CZ PHE A 13 -4.016 -1.708 1.605 1.00 0.00 C
|
| 196 |
+
ATOM 186 H PHE A 13 0.889 -1.679 1.477 1.00 0.00 H
|
| 197 |
+
ATOM 187 HA PHE A 13 0.065 -2.492 -1.176 1.00 0.00 H
|
| 198 |
+
ATOM 188 1HB PHE A 13 0.072 0.242 0.166 1.00 0.00 H
|
| 199 |
+
ATOM 189 2HB PHE A 13 -0.682 -0.108 -1.381 1.00 0.00 H
|
| 200 |
+
ATOM 190 HD1 PHE A 13 -2.589 -1.762 -1.472 1.00 0.00 H
|
| 201 |
+
ATOM 191 HD2 PHE A 13 -1.023 -0.224 2.199 1.00 0.00 H
|
| 202 |
+
ATOM 192 HE1 PHE A 13 -4.673 -2.440 -0.308 1.00 0.00 H
|
| 203 |
+
ATOM 193 HE2 PHE A 13 -3.105 -0.897 3.373 1.00 0.00 H
|
| 204 |
+
ATOM 194 HZ PHE A 13 -4.930 -2.001 2.119 1.00 0.00 H
|
| 205 |
+
ATOM 195 N TYR A 14 2.746 -0.458 -0.874 1.00 0.00 N
|
| 206 |
+
ATOM 196 CA TYR A 14 3.864 0.146 -1.588 1.00 0.00 C
|
| 207 |
+
ATOM 197 C TYR A 14 4.840 -0.919 -2.074 1.00 0.00 C
|
| 208 |
+
ATOM 198 O TYR A 14 5.497 -0.745 -3.103 1.00 0.00 O
|
| 209 |
+
ATOM 199 CB TYR A 14 4.594 1.153 -0.694 1.00 0.00 C
|
| 210 |
+
ATOM 200 CG TYR A 14 3.967 2.526 -0.689 1.00 0.00 C
|
| 211 |
+
ATOM 201 CD1 TYR A 14 4.071 3.365 -1.797 1.00 0.00 C
|
| 212 |
+
ATOM 202 CD2 TYR A 14 3.270 2.988 0.422 1.00 0.00 C
|
| 213 |
+
ATOM 203 CE1 TYR A 14 3.497 4.631 -1.796 1.00 0.00 C
|
| 214 |
+
ATOM 204 CE2 TYR A 14 2.691 4.253 0.434 1.00 0.00 C
|
| 215 |
+
ATOM 205 CZ TYR A 14 2.810 5.066 -0.679 1.00 0.00 C
|
| 216 |
+
ATOM 206 OH TYR A 14 2.239 6.319 -0.673 1.00 0.00 O
|
| 217 |
+
ATOM 207 H TYR A 14 2.672 -0.328 0.125 1.00 0.00 H
|
| 218 |
+
ATOM 208 HA TYR A 14 3.474 0.674 -2.459 1.00 0.00 H
|
| 219 |
+
ATOM 209 1HB TYR A 14 4.613 0.783 0.332 1.00 0.00 H
|
| 220 |
+
ATOM 210 2HB TYR A 14 5.627 1.251 -1.025 1.00 0.00 H
|
| 221 |
+
ATOM 211 HD1 TYR A 14 4.610 3.032 -2.684 1.00 0.00 H
|
| 222 |
+
ATOM 212 HD2 TYR A 14 3.171 2.356 1.305 1.00 0.00 H
|
| 223 |
+
ATOM 213 HE1 TYR A 14 3.590 5.272 -2.672 1.00 0.00 H
|
| 224 |
+
ATOM 214 HE2 TYR A 14 2.150 4.596 1.316 1.00 0.00 H
|
| 225 |
+
ATOM 215 HH TYR A 14 1.803 6.467 0.170 1.00 0.00 H
|
| 226 |
+
ATOM 216 N GLN A 15 5.039 -2.093 -1.399 1.00 0.00 N
|
| 227 |
+
ATOM 217 CA GLN A 15 5.871 -3.202 -1.854 1.00 0.00 C
|
| 228 |
+
ATOM 218 C GLN A 15 5.459 -3.664 -3.248 1.00 0.00 C
|
| 229 |
+
ATOM 219 O GLN A 15 6.259 -4.245 -3.982 1.00 0.00 O
|
| 230 |
+
ATOM 220 CB GLN A 15 5.795 -4.370 -0.870 1.00 0.00 C
|
| 231 |
+
ATOM 221 CG GLN A 15 7.044 -5.241 -0.851 1.00 0.00 C
|
| 232 |
+
ATOM 222 CD GLN A 15 6.796 -6.610 -0.247 1.00 0.00 C
|
| 233 |
+
ATOM 223 OE1 GLN A 15 6.168 -7.473 -0.869 1.00 0.00 O
|
| 234 |
+
ATOM 224 NE2 GLN A 15 7.286 -6.819 0.971 1.00 0.00 N
|
| 235 |
+
ATOM 225 H GLN A 15 4.557 -2.170 -0.515 1.00 0.00 H
|
| 236 |
+
ATOM 226 HA GLN A 15 6.904 -2.860 -1.908 1.00 0.00 H
|
| 237 |
+
ATOM 227 1HB GLN A 15 5.632 -3.987 0.137 1.00 0.00 H
|
| 238 |
+
ATOM 228 2HB GLN A 15 4.944 -5.002 -1.121 1.00 0.00 H
|
| 239 |
+
ATOM 229 1HG GLN A 15 7.393 -5.380 -1.874 1.00 0.00 H
|
| 240 |
+
ATOM 230 2HG GLN A 15 7.812 -4.744 -0.259 1.00 0.00 H
|
| 241 |
+
ATOM 231 1HE2 GLN A 15 7.153 -7.704 1.419 1.00 0.00 H
|
| 242 |
+
ATOM 232 2HE2 GLN A 15 7.788 -6.092 1.440 1.00 0.00 H
|
| 243 |
+
TER
|
| 244 |
+
score 1668.45
|
| 245 |
+
silent_score 1668.45
|
| 246 |
+
time 0
|
| 247 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_101_199_0001.pdb
ADDED
|
@@ -0,0 +1,268 @@
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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 ARG A 15 1.41
|
| 11 |
+
ATOM 1 N GLY A 1 7.489 -6.661 -6.964 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLY A 1 7.076 -6.307 -8.313 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLY A 1 6.259 -7.390 -8.991 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLY A 1 6.169 -7.436 -10.218 1.00 0.00 O
|
| 15 |
+
ATOM 5 H GLY A 1 7.089 -6.164 -6.181 1.00 0.00 H
|
| 16 |
+
ATOM 6 1HA GLY A 1 6.486 -5.391 -8.284 1.00 0.00 H
|
| 17 |
+
ATOM 7 2HA GLY A 1 7.956 -6.102 -8.921 1.00 0.00 H
|
| 18 |
+
ATOM 8 N VAL A 2 5.646 -8.279 -8.301 1.00 0.00 N
|
| 19 |
+
ATOM 9 CA VAL A 2 4.773 -9.361 -8.743 1.00 0.00 C
|
| 20 |
+
ATOM 10 C VAL A 2 3.350 -8.837 -8.923 1.00 0.00 C
|
| 21 |
+
ATOM 11 O VAL A 2 2.922 -7.926 -8.210 1.00 0.00 O
|
| 22 |
+
ATOM 12 CB VAL A 2 4.783 -10.542 -7.747 1.00 0.00 C
|
| 23 |
+
ATOM 13 CG1 VAL A 2 3.839 -11.650 -8.212 1.00 0.00 C
|
| 24 |
+
ATOM 14 CG2 VAL A 2 6.201 -11.082 -7.574 1.00 0.00 C
|
| 25 |
+
ATOM 15 H VAL A 2 5.830 -8.167 -7.314 1.00 0.00 H
|
| 26 |
+
ATOM 16 HA VAL A 2 5.134 -9.726 -9.705 1.00 0.00 H
|
| 27 |
+
ATOM 17 HB VAL A 2 4.410 -10.195 -6.783 1.00 0.00 H
|
| 28 |
+
ATOM 18 1HG1 VAL A 2 3.861 -12.472 -7.496 1.00 0.00 H
|
| 29 |
+
ATOM 19 2HG1 VAL A 2 2.825 -11.258 -8.282 1.00 0.00 H
|
| 30 |
+
ATOM 20 3HG1 VAL A 2 4.157 -12.013 -9.189 1.00 0.00 H
|
| 31 |
+
ATOM 21 1HG2 VAL A 2 6.190 -11.913 -6.869 1.00 0.00 H
|
| 32 |
+
ATOM 22 2HG2 VAL A 2 6.579 -11.427 -8.537 1.00 0.00 H
|
| 33 |
+
ATOM 23 3HG2 VAL A 2 6.848 -10.291 -7.193 1.00 0.00 H
|
| 34 |
+
ATOM 24 N ASP A 3 2.772 -9.252 -10.086 1.00 0.00 N
|
| 35 |
+
ATOM 25 CA ASP A 3 1.372 -8.879 -10.267 1.00 0.00 C
|
| 36 |
+
ATOM 26 C ASP A 3 0.558 -9.174 -9.010 1.00 0.00 C
|
| 37 |
+
ATOM 27 O ASP A 3 0.658 -10.263 -8.440 1.00 0.00 O
|
| 38 |
+
ATOM 28 CB ASP A 3 0.772 -9.614 -11.468 1.00 0.00 C
|
| 39 |
+
ATOM 29 CG ASP A 3 0.921 -8.845 -12.769 1.00 0.00 C
|
| 40 |
+
ATOM 30 OD1 ASP A 3 0.269 -7.791 -12.933 1.00 0.00 O
|
| 41 |
+
ATOM 31 OD2 ASP A 3 1.695 -9.299 -13.639 1.00 0.00 O
|
| 42 |
+
ATOM 32 H ASP A 3 3.237 -9.784 -10.808 1.00 0.00 H
|
| 43 |
+
ATOM 33 HA ASP A 3 1.321 -7.806 -10.454 1.00 0.00 H
|
| 44 |
+
ATOM 34 1HB ASP A 3 1.256 -10.584 -11.580 1.00 0.00 H
|
| 45 |
+
ATOM 35 2HB ASP A 3 -0.288 -9.796 -11.291 1.00 0.00 H
|
| 46 |
+
ATOM 36 N LYS A 4 -0.249 -8.129 -8.614 1.00 0.00 N
|
| 47 |
+
ATOM 37 CA LYS A 4 -0.844 -8.217 -7.284 1.00 0.00 C
|
| 48 |
+
ATOM 38 C LYS A 4 -2.240 -8.830 -7.346 1.00 0.00 C
|
| 49 |
+
ATOM 39 O LYS A 4 -3.103 -8.349 -8.084 1.00 0.00 O
|
| 50 |
+
ATOM 40 CB LYS A 4 -0.907 -6.836 -6.631 1.00 0.00 C
|
| 51 |
+
ATOM 41 CG LYS A 4 -1.455 -5.746 -7.539 1.00 0.00 C
|
| 52 |
+
ATOM 42 CD LYS A 4 -1.439 -4.386 -6.854 1.00 0.00 C
|
| 53 |
+
ATOM 43 CE LYS A 4 -2.060 -3.308 -7.732 1.00 0.00 C
|
| 54 |
+
ATOM 44 NZ LYS A 4 -2.094 -1.983 -7.043 1.00 0.00 N
|
| 55 |
+
ATOM 45 H LYS A 4 -0.445 -7.321 -9.188 1.00 0.00 H
|
| 56 |
+
ATOM 46 HA LYS A 4 -0.220 -8.865 -6.668 1.00 0.00 H
|
| 57 |
+
ATOM 47 1HB LYS A 4 -1.535 -6.882 -5.741 1.00 0.00 H
|
| 58 |
+
ATOM 48 2HB LYS A 4 0.092 -6.539 -6.311 1.00 0.00 H
|
| 59 |
+
ATOM 49 1HG LYS A 4 -0.852 -5.691 -8.446 1.00 0.00 H
|
| 60 |
+
ATOM 50 2HG LYS A 4 -2.480 -5.987 -7.819 1.00 0.00 H
|
| 61 |
+
ATOM 51 1HD LYS A 4 -1.996 -4.443 -5.918 1.00 0.00 H
|
| 62 |
+
ATOM 52 2HD LYS A 4 -0.411 -4.105 -6.627 1.00 0.00 H
|
| 63 |
+
ATOM 53 1HE LYS A 4 -1.485 -3.213 -8.652 1.00 0.00 H
|
| 64 |
+
ATOM 54 2HE LYS A 4 -3.078 -3.594 -7.994 1.00 0.00 H
|
| 65 |
+
ATOM 55 1HZ LYS A 4 -2.512 -1.296 -7.654 1.00 0.00 H
|
| 66 |
+
ATOM 56 2HZ LYS A 4 -2.641 -2.057 -6.196 1.00 0.00 H
|
| 67 |
+
ATOM 57 3HZ LYS A 4 -1.153 -1.699 -6.812 1.00 0.00 H
|
| 68 |
+
ATOM 58 N PRO A 5 -2.480 -9.993 -6.719 1.00 0.00 N
|
| 69 |
+
ATOM 59 CA PRO A 5 -3.850 -10.436 -6.448 1.00 0.00 C
|
| 70 |
+
ATOM 60 C PRO A 5 -4.469 -9.733 -5.242 1.00 0.00 C
|
| 71 |
+
ATOM 61 O PRO A 5 -3.787 -8.978 -4.545 1.00 0.00 O
|
| 72 |
+
ATOM 62 CB PRO A 5 -3.689 -11.935 -6.183 1.00 0.00 C
|
| 73 |
+
ATOM 63 CG PRO A 5 -2.271 -12.095 -5.739 1.00 0.00 C
|
| 74 |
+
ATOM 64 CD PRO A 5 -1.469 -10.946 -6.279 1.00 0.00 C
|
| 75 |
+
ATOM 65 HA PRO A 5 -4.470 -10.260 -7.339 1.00 0.00 H
|
| 76 |
+
ATOM 66 1HB PRO A 5 -4.409 -12.261 -5.418 1.00 0.00 H
|
| 77 |
+
ATOM 67 2HB PRO A 5 -3.911 -12.505 -7.097 1.00 0.00 H
|
| 78 |
+
ATOM 68 1HG PRO A 5 -2.218 -12.121 -4.641 1.00 0.00 H
|
| 79 |
+
ATOM 69 2HG PRO A 5 -1.866 -13.052 -6.099 1.00 0.00 H
|
| 80 |
+
ATOM 70 1HD PRO A 5 -0.844 -10.526 -5.477 1.00 0.00 H
|
| 81 |
+
ATOM 71 2HD PRO A 5 -0.845 -11.295 -7.115 1.00 0.00 H
|
| 82 |
+
ATOM 72 N ALA A 6 -5.864 -9.771 -4.992 1.00 0.00 N
|
| 83 |
+
ATOM 73 CA ALA A 6 -6.630 -9.163 -3.907 1.00 0.00 C
|
| 84 |
+
ATOM 74 C ALA A 6 -6.035 -9.521 -2.548 1.00 0.00 C
|
| 85 |
+
ATOM 75 O ALA A 6 -6.063 -8.711 -1.619 1.00 0.00 O
|
| 86 |
+
ATOM 76 CB ALA A 6 -8.091 -9.602 -3.976 1.00 0.00 C
|
| 87 |
+
ATOM 77 H ALA A 6 -6.349 -10.309 -5.696 1.00 0.00 H
|
| 88 |
+
ATOM 78 HA ALA A 6 -6.581 -8.080 -4.023 1.00 0.00 H
|
| 89 |
+
ATOM 79 1HB ALA A 6 -8.648 -9.140 -3.161 1.00 0.00 H
|
| 90 |
+
ATOM 80 2HB ALA A 6 -8.519 -9.292 -4.929 1.00 0.00 H
|
| 91 |
+
ATOM 81 3HB ALA A 6 -8.149 -10.686 -3.887 1.00 0.00 H
|
| 92 |
+
ATOM 82 N TRP A 7 -5.331 -10.513 -2.097 1.00 0.00 N
|
| 93 |
+
ATOM 83 CA TRP A 7 -4.724 -10.951 -0.844 1.00 0.00 C
|
| 94 |
+
ATOM 84 C TRP A 7 -3.229 -10.652 -0.830 1.00 0.00 C
|
| 95 |
+
ATOM 85 O TRP A 7 -2.489 -11.197 -0.007 1.00 0.00 O
|
| 96 |
+
ATOM 86 CB TRP A 7 -4.961 -12.448 -0.627 1.00 0.00 C
|
| 97 |
+
ATOM 87 CG TRP A 7 -4.700 -13.288 -1.840 1.00 0.00 C
|
| 98 |
+
ATOM 88 CD1 TRP A 7 -5.587 -13.601 -2.833 1.00 0.00 C
|
| 99 |
+
ATOM 89 CD2 TRP A 7 -3.468 -13.929 -2.187 1.00 0.00 C
|
| 100 |
+
ATOM 90 NE1 TRP A 7 -4.980 -14.397 -3.776 1.00 0.00 N
|
| 101 |
+
ATOM 91 CE2 TRP A 7 -3.681 -14.613 -3.404 1.00 0.00 C
|
| 102 |
+
ATOM 92 CE3 TRP A 7 -2.204 -13.989 -1.586 1.00 0.00 C
|
| 103 |
+
ATOM 93 CZ2 TRP A 7 -2.674 -15.349 -4.033 1.00 0.00 C
|
| 104 |
+
ATOM 94 CZ3 TRP A 7 -1.203 -14.723 -2.213 1.00 0.00 C
|
| 105 |
+
ATOM 95 CH2 TRP A 7 -1.446 -15.393 -3.424 1.00 0.00 C
|
| 106 |
+
ATOM 96 H TRP A 7 -5.228 -11.088 -2.921 1.00 0.00 H
|
| 107 |
+
ATOM 97 HA TRP A 7 -5.188 -10.403 -0.025 1.00 0.00 H
|
| 108 |
+
ATOM 98 1HB TRP A 7 -4.318 -12.805 0.177 1.00 0.00 H
|
| 109 |
+
ATOM 99 2HB TRP A 7 -5.993 -12.612 -0.318 1.00 0.00 H
|
| 110 |
+
ATOM 100 HD1 TRP A 7 -6.623 -13.268 -2.871 1.00 0.00 H
|
| 111 |
+
ATOM 101 HE1 TRP A 7 -5.420 -14.764 -4.608 1.00 0.00 H
|
| 112 |
+
ATOM 102 HE3 TRP A 7 -2.009 -13.470 -0.648 1.00 0.00 H
|
| 113 |
+
ATOM 103 HZ2 TRP A 7 -2.841 -15.873 -4.974 1.00 0.00 H
|
| 114 |
+
ATOM 104 HZ3 TRP A 7 -0.222 -14.766 -1.740 1.00 0.00 H
|
| 115 |
+
ATOM 105 HH2 TRP A 7 -0.639 -15.961 -3.887 1.00 0.00 H
|
| 116 |
+
ATOM 106 N TRP A 8 -2.611 -9.477 -1.453 1.00 0.00 N
|
| 117 |
+
ATOM 107 CA TRP A 8 -1.184 -9.198 -1.580 1.00 0.00 C
|
| 118 |
+
ATOM 108 C TRP A 8 -0.684 -8.373 -0.398 1.00 0.00 C
|
| 119 |
+
ATOM 109 O TRP A 8 -1.388 -7.486 0.090 1.00 0.00 O
|
| 120 |
+
ATOM 110 CB TRP A 8 -0.894 -8.462 -2.891 1.00 0.00 C
|
| 121 |
+
ATOM 111 CG TRP A 8 0.419 -8.827 -3.516 1.00 0.00 C
|
| 122 |
+
ATOM 112 CD1 TRP A 8 1.666 -8.465 -3.086 1.00 0.00 C
|
| 123 |
+
ATOM 113 CD2 TRP A 8 0.615 -9.623 -4.689 1.00 0.00 C
|
| 124 |
+
ATOM 114 NE1 TRP A 8 2.625 -8.989 -3.921 1.00 0.00 N
|
| 125 |
+
ATOM 115 CE2 TRP A 8 2.008 -9.703 -4.912 1.00 0.00 C
|
| 126 |
+
ATOM 116 CE3 TRP A 8 -0.253 -10.277 -5.574 1.00 0.00 C
|
| 127 |
+
ATOM 117 CZ2 TRP A 8 2.552 -10.412 -5.985 1.00 0.00 C
|
| 128 |
+
ATOM 118 CZ3 TRP A 8 0.291 -10.983 -6.641 1.00 0.00 C
|
| 129 |
+
ATOM 119 CH2 TRP A 8 1.681 -11.043 -6.836 1.00 0.00 C
|
| 130 |
+
ATOM 120 H TRP A 8 -3.277 -8.813 -1.822 1.00 0.00 H
|
| 131 |
+
ATOM 121 HA TRP A 8 -0.646 -10.146 -1.587 1.00 0.00 H
|
| 132 |
+
ATOM 122 1HB TRP A 8 -1.684 -8.677 -3.611 1.00 0.00 H
|
| 133 |
+
ATOM 123 2HB TRP A 8 -0.897 -7.387 -2.713 1.00 0.00 H
|
| 134 |
+
ATOM 124 HD1 TRP A 8 1.869 -7.851 -2.210 1.00 0.00 H
|
| 135 |
+
ATOM 125 HE1 TRP A 8 3.623 -8.867 -3.821 1.00 0.00 H
|
| 136 |
+
ATOM 126 HE3 TRP A 8 -1.332 -10.235 -5.427 1.00 0.00 H
|
| 137 |
+
ATOM 127 HZ2 TRP A 8 3.627 -10.473 -6.153 1.00 0.00 H
|
| 138 |
+
ATOM 128 HZ3 TRP A 8 -0.390 -11.490 -7.325 1.00 0.00 H
|
| 139 |
+
ATOM 129 HH2 TRP A 8 2.073 -11.604 -7.684 1.00 0.00 H
|
| 140 |
+
ATOM 130 N THR A 9 0.282 -8.925 -0.198 1.00 0.00 N
|
| 141 |
+
ATOM 131 CA THR A 9 0.956 -8.217 0.884 1.00 0.00 C
|
| 142 |
+
ATOM 132 C THR A 9 1.941 -7.192 0.329 1.00 0.00 C
|
| 143 |
+
ATOM 133 O THR A 9 2.316 -7.256 -0.844 1.00 0.00 O
|
| 144 |
+
ATOM 134 CB THR A 9 1.698 -9.194 1.815 1.00 0.00 C
|
| 145 |
+
ATOM 135 OG1 THR A 9 2.708 -9.883 1.068 1.00 0.00 O
|
| 146 |
+
ATOM 136 CG2 THR A 9 0.739 -10.218 2.414 1.00 0.00 C
|
| 147 |
+
ATOM 137 H THR A 9 0.719 -9.743 -0.598 1.00 0.00 H
|
| 148 |
+
ATOM 138 HA THR A 9 0.205 -7.689 1.472 1.00 0.00 H
|
| 149 |
+
ATOM 139 HB THR A 9 2.170 -8.638 2.625 1.00 0.00 H
|
| 150 |
+
ATOM 140 HG1 THR A 9 2.694 -9.580 0.157 1.00 0.00 H
|
| 151 |
+
ATOM 141 1HG2 THR A 9 1.290 -10.894 3.067 1.00 0.00 H
|
| 152 |
+
ATOM 142 2HG2 THR A 9 -0.030 -9.703 2.990 1.00 0.00 H
|
| 153 |
+
ATOM 143 3HG2 THR A 9 0.271 -10.789 1.614 1.00 0.00 H
|
| 154 |
+
ATOM 144 N GLU A 10 2.217 -6.208 1.023 1.00 0.00 N
|
| 155 |
+
ATOM 145 CA GLU A 10 3.203 -5.172 0.733 1.00 0.00 C
|
| 156 |
+
ATOM 146 C GLU A 10 4.538 -5.783 0.314 1.00 0.00 C
|
| 157 |
+
ATOM 147 O GLU A 10 5.200 -5.277 -0.595 1.00 0.00 O
|
| 158 |
+
ATOM 148 CB GLU A 10 3.400 -4.261 1.947 1.00 0.00 C
|
| 159 |
+
ATOM 149 CG GLU A 10 2.203 -3.372 2.249 1.00 0.00 C
|
| 160 |
+
ATOM 150 CD GLU A 10 2.454 -2.393 3.385 1.00 0.00 C
|
| 161 |
+
ATOM 151 OE1 GLU A 10 2.397 -1.164 3.151 1.00 0.00 O
|
| 162 |
+
ATOM 152 OE2 GLU A 10 2.711 -2.858 4.518 1.00 0.00 O
|
| 163 |
+
ATOM 153 H GLU A 10 1.679 -6.151 1.876 1.00 0.00 H
|
| 164 |
+
ATOM 154 HA GLU A 10 2.837 -4.569 -0.098 1.00 0.00 H
|
| 165 |
+
ATOM 155 1HB GLU A 10 3.603 -4.869 2.829 1.00 0.00 H
|
| 166 |
+
ATOM 156 2HB GLU A 10 4.267 -3.620 1.784 1.00 0.00 H
|
| 167 |
+
ATOM 157 1HG GLU A 10 1.947 -2.808 1.353 1.00 0.00 H
|
| 168 |
+
ATOM 158 2HG GLU A 10 1.351 -4.001 2.504 1.00 0.00 H
|
| 169 |
+
ATOM 159 N GLU A 11 4.985 -6.780 0.907 1.00 0.00 N
|
| 170 |
+
ATOM 160 CA GLU A 11 6.197 -7.514 0.555 1.00 0.00 C
|
| 171 |
+
ATOM 161 C GLU A 11 6.167 -7.963 -0.903 1.00 0.00 C
|
| 172 |
+
ATOM 162 O GLU A 11 7.174 -7.867 -1.608 1.00 0.00 O
|
| 173 |
+
ATOM 163 CB GLU A 11 6.378 -8.724 1.475 1.00 0.00 C
|
| 174 |
+
ATOM 164 CG GLU A 11 7.701 -9.451 1.281 1.00 0.00 C
|
| 175 |
+
ATOM 165 CD GLU A 11 8.117 -10.274 2.490 1.00 0.00 C
|
| 176 |
+
ATOM 166 OE1 GLU A 11 7.608 -11.405 2.658 1.00 0.00 O
|
| 177 |
+
ATOM 167 OE2 GLU A 11 8.957 -9.782 3.276 1.00 0.00 O
|
| 178 |
+
ATOM 168 H GLU A 11 4.438 -7.085 1.699 1.00 0.00 H
|
| 179 |
+
ATOM 169 HA GLU A 11 7.053 -6.850 0.681 1.00 0.00 H
|
| 180 |
+
ATOM 170 1HB GLU A 11 6.316 -8.403 2.515 1.00 0.00 H
|
| 181 |
+
ATOM 171 2HB GLU A 11 5.570 -9.436 1.303 1.00 0.00 H
|
| 182 |
+
ATOM 172 1HG GLU A 11 7.616 -10.114 0.420 1.00 0.00 H
|
| 183 |
+
ATOM 173 2HG GLU A 11 8.478 -8.719 1.066 1.00 0.00 H
|
| 184 |
+
ATOM 174 N GLN A 12 4.990 -8.310 -1.514 1.00 0.00 N
|
| 185 |
+
ATOM 175 CA GLN A 12 4.886 -8.753 -2.900 1.00 0.00 C
|
| 186 |
+
ATOM 176 C GLN A 12 4.950 -7.571 -3.862 1.00 0.00 C
|
| 187 |
+
ATOM 177 O GLN A 12 5.532 -7.674 -4.944 1.00 0.00 O
|
| 188 |
+
ATOM 178 CB GLN A 12 3.591 -9.538 -3.118 1.00 0.00 C
|
| 189 |
+
ATOM 179 CG GLN A 12 3.547 -10.869 -2.378 1.00 0.00 C
|
| 190 |
+
ATOM 180 CD GLN A 12 4.577 -11.858 -2.889 1.00 0.00 C
|
| 191 |
+
ATOM 181 OE1 GLN A 12 4.868 -11.909 -4.088 1.00 0.00 O
|
| 192 |
+
ATOM 182 NE2 GLN A 12 5.136 -12.653 -1.982 1.00 0.00 N
|
| 193 |
+
ATOM 183 H GLN A 12 4.152 -8.249 -0.953 1.00 0.00 H
|
| 194 |
+
ATOM 184 HA GLN A 12 5.730 -9.407 -3.118 1.00 0.00 H
|
| 195 |
+
ATOM 185 1HB GLN A 12 2.742 -8.938 -2.790 1.00 0.00 H
|
| 196 |
+
ATOM 186 2HB GLN A 12 3.460 -9.736 -4.182 1.00 0.00 H
|
| 197 |
+
ATOM 187 1HG GLN A 12 3.743 -10.692 -1.320 1.00 0.00 H
|
| 198 |
+
ATOM 188 2HG GLN A 12 2.559 -11.312 -2.506 1.00 0.00 H
|
| 199 |
+
ATOM 189 1HE2 GLN A 12 5.823 -13.326 -2.261 1.00 0.00 H
|
| 200 |
+
ATOM 190 2HE2 GLN A 12 4.871 -12.579 -1.021 1.00 0.00 H
|
| 201 |
+
ATOM 191 N GLU A 13 4.446 -6.471 -3.309 1.00 0.00 N
|
| 202 |
+
ATOM 192 CA GLU A 13 4.559 -5.236 -4.079 1.00 0.00 C
|
| 203 |
+
ATOM 193 C GLU A 13 6.019 -4.847 -4.287 1.00 0.00 C
|
| 204 |
+
ATOM 194 O GLU A 13 6.400 -4.400 -5.371 1.00 0.00 O
|
| 205 |
+
ATOM 195 CB GLU A 13 3.805 -4.099 -3.386 1.00 0.00 C
|
| 206 |
+
ATOM 196 CG GLU A 13 3.499 -2.918 -4.296 1.00 0.00 C
|
| 207 |
+
ATOM 197 CD GLU A 13 2.714 -1.815 -3.605 1.00 0.00 C
|
| 208 |
+
ATOM 198 OE1 GLU A 13 3.338 -0.881 -3.052 1.00 0.00 O
|
| 209 |
+
ATOM 199 OE2 GLU A 13 1.465 -1.885 -3.617 1.00 0.00 O
|
| 210 |
+
ATOM 200 H GLU A 13 3.999 -6.447 -2.404 1.00 0.00 H
|
| 211 |
+
ATOM 201 HA GLU A 13 4.115 -5.399 -5.062 1.00 0.00 H
|
| 212 |
+
ATOM 202 1HB GLU A 13 2.862 -4.476 -2.990 1.00 0.00 H
|
| 213 |
+
ATOM 203 2HB GLU A 13 4.391 -3.735 -2.543 1.00 0.00 H
|
| 214 |
+
ATOM 204 1HG GLU A 13 4.437 -2.501 -4.661 1.00 0.00 H
|
| 215 |
+
ATOM 205 2HG GLU A 13 2.932 -3.273 -5.156 1.00 0.00 H
|
| 216 |
+
ATOM 206 N ARG A 14 6.788 -5.152 -3.218 1.00 0.00 N
|
| 217 |
+
ATOM 207 CA ARG A 14 8.204 -4.813 -3.311 1.00 0.00 C
|
| 218 |
+
ATOM 208 C ARG A 14 8.932 -5.758 -4.260 1.00 0.00 C
|
| 219 |
+
ATOM 209 O ARG A 14 9.868 -5.352 -4.952 1.00 0.00 O
|
| 220 |
+
ATOM 210 CB ARG A 14 8.858 -4.852 -1.928 1.00 0.00 C
|
| 221 |
+
ATOM 211 CG ARG A 14 10.322 -4.442 -1.927 1.00 0.00 C
|
| 222 |
+
ATOM 212 CD ARG A 14 10.912 -4.457 -0.524 1.00 0.00 C
|
| 223 |
+
ATOM 213 NE ARG A 14 11.519 -3.174 -0.181 1.00 0.00 N
|
| 224 |
+
ATOM 214 CZ ARG A 14 11.605 -2.682 1.052 1.00 0.00 C
|
| 225 |
+
ATOM 215 NH1 ARG A 14 11.122 -3.358 2.088 1.00 0.00 N
|
| 226 |
+
ATOM 216 NH2 ARG A 14 12.178 -1.504 1.251 1.00 0.00 N
|
| 227 |
+
ATOM 217 H ARG A 14 6.442 -5.592 -2.378 1.00 0.00 H
|
| 228 |
+
ATOM 218 HA ARG A 14 8.292 -3.802 -3.709 1.00 0.00 H
|
| 229 |
+
ATOM 219 1HB ARG A 14 8.320 -4.189 -1.253 1.00 0.00 H
|
| 230 |
+
ATOM 220 2HB ARG A 14 8.788 -5.861 -1.521 1.00 0.00 H
|
| 231 |
+
ATOM 221 1HG ARG A 14 10.894 -5.134 -2.546 1.00 0.00 H
|
| 232 |
+
ATOM 222 2HG ARG A 14 10.418 -3.432 -2.328 1.00 0.00 H
|
| 233 |
+
ATOM 223 1HD ARG A 14 10.125 -4.669 0.199 1.00 0.00 H
|
| 234 |
+
ATOM 224 2HD ARG A 14 11.679 -5.227 -0.460 1.00 0.00 H
|
| 235 |
+
ATOM 225 HE ARG A 14 11.902 -2.619 -0.935 1.00 0.00 H
|
| 236 |
+
ATOM 226 1HH1 ARG A 14 10.683 -4.257 1.945 1.00 0.00 H
|
| 237 |
+
ATOM 227 2HH1 ARG A 14 11.193 -2.974 3.019 1.00 0.00 H
|
| 238 |
+
ATOM 228 1HH2 ARG A 14 12.548 -0.983 0.468 1.00 0.00 H
|
| 239 |
+
ATOM 229 2HH2 ARG A 14 12.245 -1.127 2.185 1.00 0.00 H
|
| 240 |
+
ATOM 230 N ARG A 15 8.289 -6.861 -4.532 1.00 0.00 N
|
| 241 |
+
ATOM 231 CA ARG A 15 8.898 -7.865 -5.398 1.00 0.00 C
|
| 242 |
+
ATOM 232 C ARG A 15 8.438 -7.694 -6.842 1.00 0.00 C
|
| 243 |
+
ATOM 233 O ARG A 15 8.888 -8.411 -7.736 1.00 0.00 O
|
| 244 |
+
ATOM 234 CB ARG A 15 8.563 -9.274 -4.906 1.00 0.00 C
|
| 245 |
+
ATOM 235 CG ARG A 15 9.253 -9.651 -3.604 1.00 0.00 C
|
| 246 |
+
ATOM 236 CD ARG A 15 9.048 -11.121 -3.262 1.00 0.00 C
|
| 247 |
+
ATOM 237 NE ARG A 15 9.764 -11.496 -2.046 1.00 0.00 N
|
| 248 |
+
ATOM 238 CZ ARG A 15 9.988 -12.747 -1.654 1.00 0.00 C
|
| 249 |
+
ATOM 239 NH1 ARG A 15 9.553 -13.773 -2.378 1.00 0.00 N
|
| 250 |
+
ATOM 240 NH2 ARG A 15 10.650 -12.976 -0.530 1.00 0.00 N
|
| 251 |
+
ATOM 241 H ARG A 15 7.370 -7.033 -4.150 1.00 0.00 H
|
| 252 |
+
ATOM 242 HA ARG A 15 9.980 -7.735 -5.370 1.00 0.00 H
|
| 253 |
+
ATOM 243 1HB ARG A 15 7.488 -9.361 -4.758 1.00 0.00 H
|
| 254 |
+
ATOM 244 2HB ARG A 15 8.849 -10.002 -5.665 1.00 0.00 H
|
| 255 |
+
ATOM 245 1HG ARG A 15 10.324 -9.466 -3.693 1.00 0.00 H
|
| 256 |
+
ATOM 246 2HG ARG A 15 8.847 -9.050 -2.790 1.00 0.00 H
|
| 257 |
+
ATOM 247 1HD ARG A 15 7.987 -11.314 -3.109 1.00 0.00 H
|
| 258 |
+
ATOM 248 2HD ARG A 15 9.415 -11.739 -4.081 1.00 0.00 H
|
| 259 |
+
ATOM 249 HE ARG A 15 10.115 -10.751 -1.459 1.00 0.00 H
|
| 260 |
+
ATOM 250 1HH1 ARG A 15 9.046 -13.607 -3.236 1.00 0.00 H
|
| 261 |
+
ATOM 251 2HH1 ARG A 15 9.729 -14.718 -2.070 1.00 0.00 H
|
| 262 |
+
ATOM 252 1HH2 ARG A 15 10.983 -12.201 0.027 1.00 0.00 H
|
| 263 |
+
ATOM 253 2HH2 ARG A 15 10.822 -13.924 -0.230 1.00 0.00 H
|
| 264 |
+
TER
|
| 265 |
+
score 1384.41
|
| 266 |
+
silent_score 1384.41
|
| 267 |
+
time 0
|
| 268 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_101_203_0001.pdb
ADDED
|
@@ -0,0 +1,261 @@
|
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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 LEU A 1 C GLU A 15 1.27
|
| 11 |
+
ATOM 1 N LEU A 1 -0.800 5.519 -5.897 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA LEU A 1 -0.912 4.412 -4.953 1.00 0.00 C
|
| 13 |
+
ATOM 3 C LEU A 1 -0.773 4.907 -3.517 1.00 0.00 C
|
| 14 |
+
ATOM 4 O LEU A 1 -1.409 4.380 -2.604 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB LEU A 1 0.152 3.350 -5.244 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG LEU A 1 -0.148 2.387 -6.393 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD1 LEU A 1 1.128 1.686 -6.844 1.00 0.00 C
|
| 18 |
+
ATOM 8 CD2 LEU A 1 -1.205 1.370 -5.976 1.00 0.00 C
|
| 19 |
+
ATOM 9 H LEU A 1 -0.025 5.537 -6.545 1.00 0.00 H
|
| 20 |
+
ATOM 10 HA LEU A 1 -1.896 3.959 -5.067 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HB LEU A 1 1.089 3.852 -5.477 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HB LEU A 1 0.299 2.750 -4.346 1.00 0.00 H
|
| 23 |
+
ATOM 13 HG LEU A 1 -0.517 2.949 -7.252 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HD1 LEU A 1 0.898 1.004 -7.663 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HD1 LEU A 1 1.851 2.428 -7.183 1.00 0.00 H
|
| 26 |
+
ATOM 16 3HD1 LEU A 1 1.548 1.124 -6.011 1.00 0.00 H
|
| 27 |
+
ATOM 17 1HD2 LEU A 1 -1.407 0.693 -6.807 1.00 0.00 H
|
| 28 |
+
ATOM 18 2HD2 LEU A 1 -0.843 0.798 -5.122 1.00 0.00 H
|
| 29 |
+
ATOM 19 3HD2 LEU A 1 -2.123 1.891 -5.701 1.00 0.00 H
|
| 30 |
+
ATOM 20 N LYS A 2 0.020 5.861 -3.380 1.00 0.00 N
|
| 31 |
+
ATOM 21 CA LYS A 2 0.265 6.365 -2.031 1.00 0.00 C
|
| 32 |
+
ATOM 22 C LYS A 2 -1.022 6.880 -1.394 1.00 0.00 C
|
| 33 |
+
ATOM 23 O LYS A 2 -1.215 6.754 -0.183 1.00 0.00 O
|
| 34 |
+
ATOM 24 CB LYS A 2 1.318 7.474 -2.056 1.00 0.00 C
|
| 35 |
+
ATOM 25 CG LYS A 2 2.735 6.977 -2.304 1.00 0.00 C
|
| 36 |
+
ATOM 26 CD LYS A 2 3.745 8.116 -2.245 1.00 0.00 C
|
| 37 |
+
ATOM 27 CE LYS A 2 5.163 7.621 -2.497 1.00 0.00 C
|
| 38 |
+
ATOM 28 NZ LYS A 2 6.153 8.738 -2.471 1.00 0.00 N
|
| 39 |
+
ATOM 29 H LYS A 2 0.494 6.293 -4.160 1.00 0.00 H
|
| 40 |
+
ATOM 30 HA LYS A 2 0.638 5.544 -1.417 1.00 0.00 H
|
| 41 |
+
ATOM 31 1HB LYS A 2 1.070 8.193 -2.837 1.00 0.00 H
|
| 42 |
+
ATOM 32 2HB LYS A 2 1.308 8.007 -1.105 1.00 0.00 H
|
| 43 |
+
ATOM 33 1HG LYS A 2 2.997 6.233 -1.550 1.00 0.00 H
|
| 44 |
+
ATOM 34 2HG LYS A 2 2.789 6.508 -3.286 1.00 0.00 H
|
| 45 |
+
ATOM 35 1HD LYS A 2 3.493 8.865 -2.997 1.00 0.00 H
|
| 46 |
+
ATOM 36 2HD LYS A 2 3.706 8.586 -1.262 1.00 0.00 H
|
| 47 |
+
ATOM 37 1HE LYS A 2 5.434 6.892 -1.735 1.00 0.00 H
|
| 48 |
+
ATOM 38 2HE LYS A 2 5.210 7.132 -3.470 1.00 0.00 H
|
| 49 |
+
ATOM 39 1HZ LYS A 2 7.079 8.372 -2.642 1.00 0.00 H
|
| 50 |
+
ATOM 40 2HZ LYS A 2 5.920 9.412 -3.187 1.00 0.00 H
|
| 51 |
+
ATOM 41 3HZ LYS A 2 6.131 9.187 -1.567 1.00 0.00 H
|
| 52 |
+
ATOM 42 N ASN A 3 -1.969 7.182 -2.161 1.00 0.00 N
|
| 53 |
+
ATOM 43 CA ASN A 3 -3.185 7.806 -1.650 1.00 0.00 C
|
| 54 |
+
ATOM 44 C ASN A 3 -4.423 6.982 -1.989 1.00 0.00 C
|
| 55 |
+
ATOM 45 O ASN A 3 -5.549 7.404 -1.719 1.00 0.00 O
|
| 56 |
+
ATOM 46 CB ASN A 3 -3.328 9.228 -2.196 1.00 0.00 C
|
| 57 |
+
ATOM 47 CG ASN A 3 -2.165 10.122 -1.811 1.00 0.00 C
|
| 58 |
+
ATOM 48 OD1 ASN A 3 -1.840 10.263 -0.629 1.00 0.00 O
|
| 59 |
+
ATOM 49 ND2 ASN A 3 -1.530 10.730 -2.805 1.00 0.00 N
|
| 60 |
+
ATOM 50 H ASN A 3 -1.892 6.991 -3.150 1.00 0.00 H
|
| 61 |
+
ATOM 51 HA ASN A 3 -3.118 7.855 -0.562 1.00 0.00 H
|
| 62 |
+
ATOM 52 1HB ASN A 3 -3.400 9.195 -3.284 1.00 0.00 H
|
| 63 |
+
ATOM 53 2HB ASN A 3 -4.250 9.671 -1.820 1.00 0.00 H
|
| 64 |
+
ATOM 54 1HD2 ASN A 3 -0.755 11.332 -2.610 1.00 0.00 H
|
| 65 |
+
ATOM 55 2HD2 ASN A 3 -1.826 10.587 -3.749 1.00 0.00 H
|
| 66 |
+
ATOM 56 N PHE A 4 -4.230 5.880 -2.696 1.00 0.00 N
|
| 67 |
+
ATOM 57 CA PHE A 4 -5.387 5.152 -3.203 1.00 0.00 C
|
| 68 |
+
ATOM 58 C PHE A 4 -5.900 4.162 -2.164 1.00 0.00 C
|
| 69 |
+
ATOM 59 O PHE A 4 -5.115 3.441 -1.545 1.00 0.00 O
|
| 70 |
+
ATOM 60 CB PHE A 4 -5.036 4.418 -4.500 1.00 0.00 C
|
| 71 |
+
ATOM 61 CG PHE A 4 -6.203 3.707 -5.131 1.00 0.00 C
|
| 72 |
+
ATOM 62 CD1 PHE A 4 -6.365 2.335 -4.978 1.00 0.00 C
|
| 73 |
+
ATOM 63 CD2 PHE A 4 -7.139 4.411 -5.877 1.00 0.00 C
|
| 74 |
+
ATOM 64 CE1 PHE A 4 -7.444 1.675 -5.560 1.00 0.00 C
|
| 75 |
+
ATOM 65 CE2 PHE A 4 -8.221 3.758 -6.461 1.00 0.00 C
|
| 76 |
+
ATOM 66 CZ PHE A 4 -8.371 2.390 -6.303 1.00 0.00 C
|
| 77 |
+
ATOM 67 H PHE A 4 -3.303 5.530 -2.894 1.00 0.00 H
|
| 78 |
+
ATOM 68 HA PHE A 4 -6.182 5.869 -3.413 1.00 0.00 H
|
| 79 |
+
ATOM 69 1HB PHE A 4 -4.639 5.129 -5.224 1.00 0.00 H
|
| 80 |
+
ATOM 70 2HB PHE A 4 -4.257 3.683 -4.302 1.00 0.00 H
|
| 81 |
+
ATOM 71 HD1 PHE A 4 -5.635 1.775 -4.393 1.00 0.00 H
|
| 82 |
+
ATOM 72 HD2 PHE A 4 -7.021 5.488 -6.002 1.00 0.00 H
|
| 83 |
+
ATOM 73 HE1 PHE A 4 -7.558 0.599 -5.431 1.00 0.00 H
|
| 84 |
+
ATOM 74 HE2 PHE A 4 -8.950 4.322 -7.043 1.00 0.00 H
|
| 85 |
+
ATOM 75 HZ PHE A 4 -9.215 1.877 -6.763 1.00 0.00 H
|
| 86 |
+
ATOM 76 N LYS A 5 -7.175 4.293 -1.818 1.00 0.00 N
|
| 87 |
+
ATOM 77 CA LYS A 5 -7.798 3.421 -0.826 1.00 0.00 C
|
| 88 |
+
ATOM 78 C LYS A 5 -8.913 2.586 -1.451 1.00 0.00 C
|
| 89 |
+
ATOM 79 O LYS A 5 -10.007 2.485 -0.893 1.00 0.00 O
|
| 90 |
+
ATOM 80 CB LYS A 5 -8.350 4.242 0.340 1.00 0.00 C
|
| 91 |
+
ATOM 81 CG LYS A 5 -7.284 4.979 1.137 1.00 0.00 C
|
| 92 |
+
ATOM 82 CD LYS A 5 -7.883 5.703 2.336 1.00 0.00 C
|
| 93 |
+
ATOM 83 CE LYS A 5 -6.816 6.439 3.136 1.00 0.00 C
|
| 94 |
+
ATOM 84 NZ LYS A 5 -7.391 7.108 4.341 1.00 0.00 N
|
| 95 |
+
ATOM 85 H LYS A 5 -7.729 5.017 -2.254 1.00 0.00 H
|
| 96 |
+
ATOM 86 HA LYS A 5 -7.040 2.737 -0.442 1.00 0.00 H
|
| 97 |
+
ATOM 87 1HB LYS A 5 -9.060 4.978 -0.037 1.00 0.00 H
|
| 98 |
+
ATOM 88 2HB LYS A 5 -8.890 3.586 1.023 1.00 0.00 H
|
| 99 |
+
ATOM 89 1HG LYS A 5 -6.537 4.267 1.491 1.00 0.00 H
|
| 100 |
+
ATOM 90 2HG LYS A 5 -6.789 5.708 0.496 1.00 0.00 H
|
| 101 |
+
ATOM 91 1HD LYS A 5 -8.627 6.423 1.992 1.00 0.00 H
|
| 102 |
+
ATOM 92 2HD LYS A 5 -8.376 4.982 2.988 1.00 0.00 H
|
| 103 |
+
ATOM 93 1HE LYS A 5 -6.050 5.734 3.455 1.00 0.00 H
|
| 104 |
+
ATOM 94 2HE LYS A 5 -6.344 7.193 2.506 1.00 0.00 H
|
| 105 |
+
ATOM 95 1HZ LYS A 5 -6.656 7.585 4.845 1.00 0.00 H
|
| 106 |
+
ATOM 96 2HZ LYS A 5 -8.091 7.778 4.053 1.00 0.00 H
|
| 107 |
+
ATOM 97 3HZ LYS A 5 -7.815 6.415 4.941 1.00 0.00 H
|
| 108 |
+
ATOM 98 N GLY A 6 -8.814 2.108 -2.695 1.00 0.00 N
|
| 109 |
+
ATOM 99 CA GLY A 6 -9.860 1.349 -3.360 1.00 0.00 C
|
| 110 |
+
ATOM 100 C GLY A 6 -9.366 0.042 -3.951 1.00 0.00 C
|
| 111 |
+
ATOM 101 O GLY A 6 -8.301 -0.452 -3.574 1.00 0.00 O
|
| 112 |
+
ATOM 102 H GLY A 6 -7.953 2.295 -3.188 1.00 0.00 H
|
| 113 |
+
ATOM 103 1HA GLY A 6 -10.659 1.131 -2.651 1.00 0.00 H
|
| 114 |
+
ATOM 104 2HA GLY A 6 -10.294 1.950 -4.158 1.00 0.00 H
|
| 115 |
+
ATOM 105 N PRO A 7 -10.243 -0.488 -4.632 1.00 0.00 N
|
| 116 |
+
ATOM 106 CA PRO A 7 -9.840 -1.763 -5.231 1.00 0.00 C
|
| 117 |
+
ATOM 107 C PRO A 7 -8.715 -1.605 -6.251 1.00 0.00 C
|
| 118 |
+
ATOM 108 O PRO A 7 -8.382 -0.483 -6.641 1.00 0.00 O
|
| 119 |
+
ATOM 109 CB PRO A 7 -11.123 -2.256 -5.906 1.00 0.00 C
|
| 120 |
+
ATOM 110 CG PRO A 7 -11.936 -1.022 -6.130 1.00 0.00 C
|
| 121 |
+
ATOM 111 CD PRO A 7 -11.497 0.023 -5.145 1.00 0.00 C
|
| 122 |
+
ATOM 112 HA PRO A 7 -9.526 -2.454 -4.434 1.00 0.00 H
|
| 123 |
+
ATOM 113 1HB PRO A 7 -10.879 -2.776 -6.844 1.00 0.00 H
|
| 124 |
+
ATOM 114 2HB PRO A 7 -11.633 -2.985 -5.258 1.00 0.00 H
|
| 125 |
+
ATOM 115 1HG PRO A 7 -11.803 -0.662 -7.161 1.00 0.00 H
|
| 126 |
+
ATOM 116 2HG PRO A 7 -13.006 -1.245 -6.006 1.00 0.00 H
|
| 127 |
+
ATOM 117 1HD PRO A 7 -11.355 0.982 -5.665 1.00 0.00 H
|
| 128 |
+
ATOM 118 2HD PRO A 7 -12.253 0.120 -4.352 1.00 0.00 H
|
| 129 |
+
ATOM 119 N PRO A 8 -8.223 -2.693 -6.531 1.00 0.00 N
|
| 130 |
+
ATOM 120 CA PRO A 8 -6.989 -2.767 -7.317 1.00 0.00 C
|
| 131 |
+
ATOM 121 C PRO A 8 -7.163 -2.241 -8.739 1.00 0.00 C
|
| 132 |
+
ATOM 122 O PRO A 8 -8.129 -2.596 -9.419 1.00 0.00 O
|
| 133 |
+
ATOM 123 CB PRO A 8 -6.665 -4.263 -7.324 1.00 0.00 C
|
| 134 |
+
ATOM 124 CG PRO A 8 -7.541 -4.849 -6.264 1.00 0.00 C
|
| 135 |
+
ATOM 125 CD PRO A 8 -8.668 -3.893 -5.995 1.00 0.00 C
|
| 136 |
+
ATOM 126 HA PRO A 8 -6.199 -2.198 -6.805 1.00 0.00 H
|
| 137 |
+
ATOM 127 1HB PRO A 8 -6.866 -4.687 -8.319 1.00 0.00 H
|
| 138 |
+
ATOM 128 2HB PRO A 8 -5.595 -4.417 -7.119 1.00 0.00 H
|
| 139 |
+
ATOM 129 1HG PRO A 8 -7.931 -5.825 -6.590 1.00 0.00 H
|
| 140 |
+
ATOM 130 2HG PRO A 8 -6.960 -5.029 -5.348 1.00 0.00 H
|
| 141 |
+
ATOM 131 1HD PRO A 8 -9.577 -4.245 -6.504 1.00 0.00 H
|
| 142 |
+
ATOM 132 2HD PRO A 8 -8.835 -3.818 -4.910 1.00 0.00 H
|
| 143 |
+
ATOM 133 N MET A 9 -6.606 -1.244 -8.992 1.00 0.00 N
|
| 144 |
+
ATOM 134 CA MET A 9 -6.448 -0.610 -10.298 1.00 0.00 C
|
| 145 |
+
ATOM 135 C MET A 9 -4.976 -0.351 -10.603 1.00 0.00 C
|
| 146 |
+
ATOM 136 O MET A 9 -4.128 -0.446 -9.715 1.00 0.00 O
|
| 147 |
+
ATOM 137 CB MET A 9 -7.234 0.700 -10.359 1.00 0.00 C
|
| 148 |
+
ATOM 138 CG MET A 9 -8.738 0.519 -10.236 1.00 0.00 C
|
| 149 |
+
ATOM 139 SD MET A 9 -9.655 2.097 -10.432 1.00 0.00 S
|
| 150 |
+
ATOM 140 CE MET A 9 -11.361 1.493 -10.310 1.00 0.00 C
|
| 151 |
+
ATOM 141 H MET A 9 -6.201 -0.803 -8.179 1.00 0.00 H
|
| 152 |
+
ATOM 142 HA MET A 9 -6.838 -1.285 -11.060 1.00 0.00 H
|
| 153 |
+
ATOM 143 1HB MET A 9 -6.904 1.359 -9.557 1.00 0.00 H
|
| 154 |
+
ATOM 144 2HB MET A 9 -7.028 1.205 -11.304 1.00 0.00 H
|
| 155 |
+
ATOM 145 1HG MET A 9 -9.084 -0.179 -10.998 1.00 0.00 H
|
| 156 |
+
ATOM 146 2HG MET A 9 -8.975 0.101 -9.258 1.00 0.00 H
|
| 157 |
+
ATOM 147 1HE MET A 9 -12.052 2.331 -10.409 1.00 0.00 H
|
| 158 |
+
ATOM 148 2HE MET A 9 -11.549 0.770 -11.105 1.00 0.00 H
|
| 159 |
+
ATOM 149 3HE MET A 9 -11.509 1.014 -9.342 1.00 0.00 H
|
| 160 |
+
ATOM 150 N LEU A 10 -4.664 -0.255 -12.012 1.00 0.00 N
|
| 161 |
+
ATOM 151 CA LEU A 10 -3.334 0.167 -12.437 1.00 0.00 C
|
| 162 |
+
ATOM 152 C LEU A 10 -3.059 1.607 -12.014 1.00 0.00 C
|
| 163 |
+
ATOM 153 O LEU A 10 -3.737 2.532 -12.468 1.00 0.00 O
|
| 164 |
+
ATOM 154 CB LEU A 10 -3.189 0.033 -13.955 1.00 0.00 C
|
| 165 |
+
ATOM 155 CG LEU A 10 -1.782 0.228 -14.522 1.00 0.00 C
|
| 166 |
+
ATOM 156 CD1 LEU A 10 -0.832 -0.822 -13.955 1.00 0.00 C
|
| 167 |
+
ATOM 157 CD2 LEU A 10 -1.805 0.168 -16.046 1.00 0.00 C
|
| 168 |
+
ATOM 158 H LEU A 10 -5.357 -0.477 -12.712 1.00 0.00 H
|
| 169 |
+
ATOM 159 HA LEU A 10 -2.597 -0.478 -11.959 1.00 0.00 H
|
| 170 |
+
ATOM 160 1HB LEU A 10 -3.523 -0.961 -14.249 1.00 0.00 H
|
| 171 |
+
ATOM 161 2HB LEU A 10 -3.837 0.768 -14.432 1.00 0.00 H
|
| 172 |
+
ATOM 162 HG LEU A 10 -1.396 1.200 -14.213 1.00 0.00 H
|
| 173 |
+
ATOM 163 1HD1 LEU A 10 0.166 -0.671 -14.367 1.00 0.00 H
|
| 174 |
+
ATOM 164 2HD1 LEU A 10 -0.793 -0.729 -12.870 1.00 0.00 H
|
| 175 |
+
ATOM 165 3HD1 LEU A 10 -1.188 -1.816 -14.222 1.00 0.00 H
|
| 176 |
+
ATOM 166 1HD2 LEU A 10 -0.795 0.310 -16.431 1.00 0.00 H
|
| 177 |
+
ATOM 167 2HD2 LEU A 10 -2.183 -0.803 -16.366 1.00 0.00 H
|
| 178 |
+
ATOM 168 3HD2 LEU A 10 -2.454 0.955 -16.431 1.00 0.00 H
|
| 179 |
+
ATOM 169 N LEU A 11 -2.109 1.874 -11.191 1.00 0.00 N
|
| 180 |
+
ATOM 170 CA LEU A 11 -1.808 3.206 -10.678 1.00 0.00 C
|
| 181 |
+
ATOM 171 C LEU A 11 -0.309 3.483 -10.729 1.00 0.00 C
|
| 182 |
+
ATOM 172 O LEU A 11 0.498 2.551 -10.736 1.00 0.00 O
|
| 183 |
+
ATOM 173 CB LEU A 11 -2.318 3.355 -9.242 1.00 0.00 C
|
| 184 |
+
ATOM 174 CG LEU A 11 -3.804 3.069 -9.017 1.00 0.00 C
|
| 185 |
+
ATOM 175 CD1 LEU A 11 -4.131 3.107 -7.528 1.00 0.00 C
|
| 186 |
+
ATOM 176 CD2 LEU A 11 -4.663 4.068 -9.784 1.00 0.00 C
|
| 187 |
+
ATOM 177 H LEU A 11 -1.544 1.092 -10.892 1.00 0.00 H
|
| 188 |
+
ATOM 178 HA LEU A 11 -2.313 3.940 -11.305 1.00 0.00 H
|
| 189 |
+
ATOM 179 1HB LEU A 11 -1.756 2.677 -8.602 1.00 0.00 H
|
| 190 |
+
ATOM 180 2HB LEU A 11 -2.129 4.376 -8.910 1.00 0.00 H
|
| 191 |
+
ATOM 181 HG LEU A 11 -4.037 2.062 -9.364 1.00 0.00 H
|
| 192 |
+
ATOM 182 1HD1 LEU A 11 -5.192 2.902 -7.383 1.00 0.00 H
|
| 193 |
+
ATOM 183 2HD1 LEU A 11 -3.542 2.353 -7.007 1.00 0.00 H
|
| 194 |
+
ATOM 184 3HD1 LEU A 11 -3.895 4.093 -7.129 1.00 0.00 H
|
| 195 |
+
ATOM 185 1HD2 LEU A 11 -5.717 3.849 -9.613 1.00 0.00 H
|
| 196 |
+
ATOM 186 2HD2 LEU A 11 -4.442 5.078 -9.439 1.00 0.00 H
|
| 197 |
+
ATOM 187 3HD2 LEU A 11 -4.445 3.993 -10.849 1.00 0.00 H
|
| 198 |
+
ATOM 188 N THR A 12 -0.096 4.907 -10.860 1.00 0.00 N
|
| 199 |
+
ATOM 189 CA THR A 12 1.284 5.340 -10.669 1.00 0.00 C
|
| 200 |
+
ATOM 190 C THR A 12 1.676 5.266 -9.196 1.00 0.00 C
|
| 201 |
+
ATOM 191 O THR A 12 0.813 5.141 -8.325 1.00 0.00 O
|
| 202 |
+
ATOM 192 CB THR A 12 1.496 6.774 -11.188 1.00 0.00 C
|
| 203 |
+
ATOM 193 OG1 THR A 12 0.768 7.689 -10.360 1.00 0.00 O
|
| 204 |
+
ATOM 194 CG2 THR A 12 1.014 6.916 -12.628 1.00 0.00 C
|
| 205 |
+
ATOM 195 H THR A 12 -0.804 5.597 -11.066 1.00 0.00 H
|
| 206 |
+
ATOM 196 HA THR A 12 1.937 4.673 -11.232 1.00 0.00 H
|
| 207 |
+
ATOM 197 HB THR A 12 2.556 7.023 -11.146 1.00 0.00 H
|
| 208 |
+
ATOM 198 HG1 THR A 12 0.313 7.202 -9.669 1.00 0.00 H
|
| 209 |
+
ATOM 199 1HG2 THR A 12 1.177 7.939 -12.967 1.00 0.00 H
|
| 210 |
+
ATOM 200 2HG2 THR A 12 1.569 6.229 -13.267 1.00 0.00 H
|
| 211 |
+
ATOM 201 3HG2 THR A 12 -0.048 6.682 -12.681 1.00 0.00 H
|
| 212 |
+
ATOM 202 N GLU A 13 2.929 5.364 -8.925 1.00 0.00 N
|
| 213 |
+
ATOM 203 CA GLU A 13 3.427 5.310 -7.554 1.00 0.00 C
|
| 214 |
+
ATOM 204 C GLU A 13 2.841 6.437 -6.708 1.00 0.00 C
|
| 215 |
+
ATOM 205 O GLU A 13 2.430 6.215 -5.567 1.00 0.00 O
|
| 216 |
+
ATOM 206 CB GLU A 13 4.956 5.379 -7.534 1.00 0.00 C
|
| 217 |
+
ATOM 207 CG GLU A 13 5.636 4.081 -7.948 1.00 0.00 C
|
| 218 |
+
ATOM 208 CD GLU A 13 7.153 4.174 -7.953 1.00 0.00 C
|
| 219 |
+
ATOM 209 OE1 GLU A 13 7.821 3.186 -8.334 1.00 0.00 O
|
| 220 |
+
ATOM 210 OE2 GLU A 13 7.680 5.243 -7.571 1.00 0.00 O
|
| 221 |
+
ATOM 211 H GLU A 13 3.586 5.482 -9.683 1.00 0.00 H
|
| 222 |
+
ATOM 212 HA GLU A 13 3.116 4.364 -7.110 1.00 0.00 H
|
| 223 |
+
ATOM 213 1HB GLU A 13 5.293 6.169 -8.206 1.00 0.00 H
|
| 224 |
+
ATOM 214 2HB GLU A 13 5.296 5.635 -6.530 1.00 0.00 H
|
| 225 |
+
ATOM 215 1HG GLU A 13 5.337 3.291 -7.260 1.00 0.00 H
|
| 226 |
+
ATOM 216 2HG GLU A 13 5.293 3.805 -8.944 1.00 0.00 H
|
| 227 |
+
ATOM 217 N GLU A 14 2.821 7.577 -7.291 1.00 0.00 N
|
| 228 |
+
ATOM 218 CA GLU A 14 2.248 8.716 -6.580 1.00 0.00 C
|
| 229 |
+
ATOM 219 C GLU A 14 0.777 8.479 -6.251 1.00 0.00 C
|
| 230 |
+
ATOM 220 O GLU A 14 0.327 8.779 -5.144 1.00 0.00 O
|
| 231 |
+
ATOM 221 CB GLU A 14 2.404 9.998 -7.403 1.00 0.00 C
|
| 232 |
+
ATOM 222 CG GLU A 14 1.891 11.246 -6.700 1.00 0.00 C
|
| 233 |
+
ATOM 223 CD GLU A 14 2.067 12.513 -7.522 1.00 0.00 C
|
| 234 |
+
ATOM 224 OE1 GLU A 14 1.600 13.590 -7.085 1.00 0.00 O
|
| 235 |
+
ATOM 225 OE2 GLU A 14 2.676 12.428 -8.611 1.00 0.00 O
|
| 236 |
+
ATOM 226 H GLU A 14 3.187 7.712 -8.222 1.00 0.00 H
|
| 237 |
+
ATOM 227 HA GLU A 14 2.783 8.840 -5.638 1.00 0.00 H
|
| 238 |
+
ATOM 228 1HB GLU A 14 3.456 10.151 -7.642 1.00 0.00 H
|
| 239 |
+
ATOM 229 2HB GLU A 14 1.866 9.893 -8.345 1.00 0.00 H
|
| 240 |
+
ATOM 230 1HG GLU A 14 0.831 11.117 -6.481 1.00 0.00 H
|
| 241 |
+
ATOM 231 2HG GLU A 14 2.418 11.360 -5.754 1.00 0.00 H
|
| 242 |
+
ATOM 232 N GLU A 15 0.050 7.852 -7.175 1.00 0.00 N
|
| 243 |
+
ATOM 233 CA GLU A 15 -1.376 7.590 -7.004 1.00 0.00 C
|
| 244 |
+
ATOM 234 C GLU A 15 -1.614 6.487 -5.976 1.00 0.00 C
|
| 245 |
+
ATOM 235 O GLU A 15 -2.587 6.527 -5.223 1.00 0.00 O
|
| 246 |
+
ATOM 236 CB GLU A 15 -2.017 7.210 -8.341 1.00 0.00 C
|
| 247 |
+
ATOM 237 CG GLU A 15 -2.141 8.373 -9.316 1.00 0.00 C
|
| 248 |
+
ATOM 238 CD GLU A 15 -2.537 7.940 -10.719 1.00 0.00 C
|
| 249 |
+
ATOM 239 OE1 GLU A 15 -3.215 8.719 -11.425 1.00 0.00 O
|
| 250 |
+
ATOM 240 OE2 GLU A 15 -2.165 6.812 -11.114 1.00 0.00 O
|
| 251 |
+
ATOM 241 H GLU A 15 0.508 7.549 -8.023 1.00 0.00 H
|
| 252 |
+
ATOM 242 HA GLU A 15 -1.853 8.499 -6.635 1.00 0.00 H
|
| 253 |
+
ATOM 243 1HB GLU A 15 -1.427 6.428 -8.818 1.00 0.00 H
|
| 254 |
+
ATOM 244 2HB GLU A 15 -3.014 6.806 -8.165 1.00 0.00 H
|
| 255 |
+
ATOM 245 1HG GLU A 15 -2.891 9.069 -8.941 1.00 0.00 H
|
| 256 |
+
ATOM 246 2HG GLU A 15 -1.188 8.898 -9.362 1.00 0.00 H
|
| 257 |
+
TER
|
| 258 |
+
score 24.633
|
| 259 |
+
silent_score 24.633
|
| 260 |
+
time 0
|
| 261 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_101_27_0001.pdb
ADDED
|
@@ -0,0 +1,216 @@
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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 15 1.23
|
| 11 |
+
ATOM 1 N GLY A 1 -1.647 -8.563 5.005 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLY A 1 -0.483 -9.425 5.133 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLY A 1 -0.446 -10.536 4.101 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLY A 1 0.309 -11.499 4.238 1.00 0.00 O
|
| 15 |
+
ATOM 5 H GLY A 1 -1.619 -7.792 4.353 1.00 0.00 H
|
| 16 |
+
ATOM 6 1HA GLY A 1 0.424 -8.828 5.036 1.00 0.00 H
|
| 17 |
+
ATOM 7 2HA GLY A 1 -0.469 -9.872 6.127 1.00 0.00 H
|
| 18 |
+
ATOM 8 N ARG A 2 -1.282 -10.274 3.165 1.00 0.00 N
|
| 19 |
+
ATOM 9 CA ARG A 2 -1.210 -11.230 2.065 1.00 0.00 C
|
| 20 |
+
ATOM 10 C ARG A 2 -0.211 -10.774 1.007 1.00 0.00 C
|
| 21 |
+
ATOM 11 O ARG A 2 -0.083 -9.577 0.741 1.00 0.00 O
|
| 22 |
+
ATOM 12 CB ARG A 2 -2.590 -11.428 1.433 1.00 0.00 C
|
| 23 |
+
ATOM 13 CG ARG A 2 -2.694 -12.664 0.554 1.00 0.00 C
|
| 24 |
+
ATOM 14 CD ARG A 2 -4.074 -12.795 -0.074 1.00 0.00 C
|
| 25 |
+
ATOM 15 NE ARG A 2 -4.086 -13.784 -1.148 1.00 0.00 N
|
| 26 |
+
ATOM 16 CZ ARG A 2 -4.385 -15.071 -0.991 1.00 0.00 C
|
| 27 |
+
ATOM 17 NH1 ARG A 2 -4.704 -15.552 0.206 1.00 0.00 N
|
| 28 |
+
ATOM 18 NH2 ARG A 2 -4.365 -15.883 -2.037 1.00 0.00 N
|
| 29 |
+
ATOM 19 H ARG A 2 -1.947 -9.516 3.115 1.00 0.00 H
|
| 30 |
+
ATOM 20 HA ARG A 2 -0.868 -12.187 2.460 1.00 0.00 H
|
| 31 |
+
ATOM 21 1HB ARG A 2 -3.341 -11.506 2.218 1.00 0.00 H
|
| 32 |
+
ATOM 22 2HB ARG A 2 -2.840 -10.558 0.826 1.00 0.00 H
|
| 33 |
+
ATOM 23 1HG ARG A 2 -1.957 -12.604 -0.248 1.00 0.00 H
|
| 34 |
+
ATOM 24 2HG ARG A 2 -2.505 -13.555 1.154 1.00 0.00 H
|
| 35 |
+
ATOM 25 1HD ARG A 2 -4.791 -13.105 0.685 1.00 0.00 H
|
| 36 |
+
ATOM 26 2HD ARG A 2 -4.377 -11.835 -0.489 1.00 0.00 H
|
| 37 |
+
ATOM 27 HE ARG A 2 -3.850 -13.469 -2.080 1.00 0.00 H
|
| 38 |
+
ATOM 28 1HH1 ARG A 2 -4.721 -14.939 1.009 1.00 0.00 H
|
| 39 |
+
ATOM 29 2HH1 ARG A 2 -4.929 -16.530 0.313 1.00 0.00 H
|
| 40 |
+
ATOM 30 1HH2 ARG A 2 -4.123 -15.524 -2.951 1.00 0.00 H
|
| 41 |
+
ATOM 31 2HH2 ARG A 2 -4.591 -16.860 -1.922 1.00 0.00 H
|
| 42 |
+
ATOM 32 N PHE A 3 0.383 -11.740 0.317 1.00 0.00 N
|
| 43 |
+
ATOM 33 CA PHE A 3 1.389 -11.442 -0.695 1.00 0.00 C
|
| 44 |
+
ATOM 34 C PHE A 3 0.772 -11.441 -2.089 1.00 0.00 C
|
| 45 |
+
ATOM 35 O PHE A 3 0.030 -12.359 -2.445 1.00 0.00 O
|
| 46 |
+
ATOM 36 CB PHE A 3 2.536 -12.455 -0.629 1.00 0.00 C
|
| 47 |
+
ATOM 37 CG PHE A 3 3.586 -12.254 -1.689 1.00 0.00 C
|
| 48 |
+
ATOM 38 CD1 PHE A 3 3.670 -13.115 -2.776 1.00 0.00 C
|
| 49 |
+
ATOM 39 CD2 PHE A 3 4.488 -11.202 -1.598 1.00 0.00 C
|
| 50 |
+
ATOM 40 CE1 PHE A 3 4.640 -12.931 -3.759 1.00 0.00 C
|
| 51 |
+
ATOM 41 CE2 PHE A 3 5.461 -11.012 -2.576 1.00 0.00 C
|
| 52 |
+
ATOM 42 CZ PHE A 3 5.535 -11.878 -3.655 1.00 0.00 C
|
| 53 |
+
ATOM 43 H PHE A 3 0.134 -12.703 0.495 1.00 0.00 H
|
| 54 |
+
ATOM 44 HA PHE A 3 1.792 -10.447 -0.500 1.00 0.00 H
|
| 55 |
+
ATOM 45 1HB PHE A 3 3.020 -12.393 0.345 1.00 0.00 H
|
| 56 |
+
ATOM 46 2HB PHE A 3 2.137 -13.463 -0.733 1.00 0.00 H
|
| 57 |
+
ATOM 47 HD1 PHE A 3 2.965 -13.943 -2.855 1.00 0.00 H
|
| 58 |
+
ATOM 48 HD2 PHE A 3 4.429 -10.521 -0.748 1.00 0.00 H
|
| 59 |
+
ATOM 49 HE1 PHE A 3 4.693 -13.614 -4.606 1.00 0.00 H
|
| 60 |
+
ATOM 50 HE2 PHE A 3 6.165 -10.184 -2.493 1.00 0.00 H
|
| 61 |
+
ATOM 51 HZ PHE A 3 6.297 -11.732 -4.419 1.00 0.00 H
|
| 62 |
+
ATOM 52 N ASP A 4 1.111 -10.383 -2.853 1.00 0.00 N
|
| 63 |
+
ATOM 53 CA ASP A 4 0.683 -10.344 -4.248 1.00 0.00 C
|
| 64 |
+
ATOM 54 C ASP A 4 1.858 -10.592 -5.190 1.00 0.00 C
|
| 65 |
+
ATOM 55 O ASP A 4 2.661 -9.690 -5.440 1.00 0.00 O
|
| 66 |
+
ATOM 56 CB ASP A 4 0.024 -9.001 -4.571 1.00 0.00 C
|
| 67 |
+
ATOM 57 CG ASP A 4 -0.471 -8.913 -6.003 1.00 0.00 C
|
| 68 |
+
ATOM 58 OD1 ASP A 4 -0.208 -9.840 -6.798 1.00 0.00 O
|
| 69 |
+
ATOM 59 OD2 ASP A 4 -1.128 -7.904 -6.341 1.00 0.00 O
|
| 70 |
+
ATOM 60 H ASP A 4 1.654 -9.616 -2.483 1.00 0.00 H
|
| 71 |
+
ATOM 61 HA ASP A 4 -0.048 -11.137 -4.408 1.00 0.00 H
|
| 72 |
+
ATOM 62 1HB ASP A 4 -0.820 -8.839 -3.900 1.00 0.00 H
|
| 73 |
+
ATOM 63 2HB ASP A 4 0.738 -8.195 -4.399 1.00 0.00 H
|
| 74 |
+
ATOM 64 N PRO A 5 1.729 -11.788 -5.632 1.00 0.00 N
|
| 75 |
+
ATOM 65 CA PRO A 5 2.880 -12.156 -6.460 1.00 0.00 C
|
| 76 |
+
ATOM 66 C PRO A 5 2.840 -11.516 -7.845 1.00 0.00 C
|
| 77 |
+
ATOM 67 O PRO A 5 3.857 -11.480 -8.543 1.00 0.00 O
|
| 78 |
+
ATOM 68 CB PRO A 5 2.770 -13.680 -6.559 1.00 0.00 C
|
| 79 |
+
ATOM 69 CG PRO A 5 1.315 -13.970 -6.379 1.00 0.00 C
|
| 80 |
+
ATOM 70 CD PRO A 5 0.748 -12.980 -5.404 1.00 0.00 C
|
| 81 |
+
ATOM 71 HA PRO A 5 3.806 -11.863 -5.943 1.00 0.00 H
|
| 82 |
+
ATOM 72 1HB PRO A 5 3.151 -14.022 -7.533 1.00 0.00 H
|
| 83 |
+
ATOM 73 2HB PRO A 5 3.393 -14.153 -5.786 1.00 0.00 H
|
| 84 |
+
ATOM 74 1HG PRO A 5 0.792 -13.904 -7.345 1.00 0.00 H
|
| 85 |
+
ATOM 75 2HG PRO A 5 1.175 -14.997 -6.012 1.00 0.00 H
|
| 86 |
+
ATOM 76 1HD PRO A 5 -0.290 -12.745 -5.681 1.00 0.00 H
|
| 87 |
+
ATOM 77 2HD PRO A 5 0.793 -13.399 -4.388 1.00 0.00 H
|
| 88 |
+
ATOM 78 N ASP A 6 1.757 -10.947 -8.098 1.00 0.00 N
|
| 89 |
+
ATOM 79 CA ASP A 6 1.606 -10.385 -9.437 1.00 0.00 C
|
| 90 |
+
ATOM 80 C ASP A 6 2.054 -8.926 -9.474 1.00 0.00 C
|
| 91 |
+
ATOM 81 O ASP A 6 2.252 -8.359 -10.551 1.00 0.00 O
|
| 92 |
+
ATOM 82 CB ASP A 6 0.154 -10.501 -9.906 1.00 0.00 C
|
| 93 |
+
ATOM 83 CG ASP A 6 -0.274 -11.936 -10.162 1.00 0.00 C
|
| 94 |
+
ATOM 84 OD1 ASP A 6 0.548 -12.738 -10.655 1.00 0.00 O
|
| 95 |
+
ATOM 85 OD2 ASP A 6 -1.444 -12.266 -9.871 1.00 0.00 O
|
| 96 |
+
ATOM 86 H ASP A 6 0.997 -10.858 -7.438 1.00 0.00 H
|
| 97 |
+
ATOM 87 HA ASP A 6 2.240 -10.949 -10.122 1.00 0.00 H
|
| 98 |
+
ATOM 88 1HB ASP A 6 -0.507 -10.070 -9.154 1.00 0.00 H
|
| 99 |
+
ATOM 89 2HB ASP A 6 0.022 -9.929 -10.825 1.00 0.00 H
|
| 100 |
+
ATOM 90 N ALA A 7 2.325 -8.418 -8.416 1.00 0.00 N
|
| 101 |
+
ATOM 91 CA ALA A 7 2.811 -7.042 -8.349 1.00 0.00 C
|
| 102 |
+
ATOM 92 C ALA A 7 4.336 -6.997 -8.388 1.00 0.00 C
|
| 103 |
+
ATOM 93 O ALA A 7 5.003 -7.937 -7.949 1.00 0.00 O
|
| 104 |
+
ATOM 94 CB ALA A 7 2.294 -6.356 -7.087 1.00 0.00 C
|
| 105 |
+
ATOM 95 H ALA A 7 2.217 -8.944 -7.560 1.00 0.00 H
|
| 106 |
+
ATOM 96 HA ALA A 7 2.434 -6.507 -9.221 1.00 0.00 H
|
| 107 |
+
ATOM 97 1HB ALA A 7 2.665 -5.332 -7.052 1.00 0.00 H
|
| 108 |
+
ATOM 98 2HB ALA A 7 1.204 -6.347 -7.098 1.00 0.00 H
|
| 109 |
+
ATOM 99 3HB ALA A 7 2.643 -6.898 -6.210 1.00 0.00 H
|
| 110 |
+
ATOM 100 N PRO A 8 4.865 -5.979 -9.121 1.00 0.00 N
|
| 111 |
+
ATOM 101 CA PRO A 8 6.328 -5.944 -9.175 1.00 0.00 C
|
| 112 |
+
ATOM 102 C PRO A 8 6.967 -5.841 -7.792 1.00 0.00 C
|
| 113 |
+
ATOM 103 O PRO A 8 6.576 -4.990 -6.989 1.00 0.00 O
|
| 114 |
+
ATOM 104 CB PRO A 8 6.620 -4.692 -10.006 1.00 0.00 C
|
| 115 |
+
ATOM 105 CG PRO A 8 5.340 -4.399 -10.719 1.00 0.00 C
|
| 116 |
+
ATOM 106 CD PRO A 8 4.205 -4.962 -9.912 1.00 0.00 C
|
| 117 |
+
ATOM 107 HA PRO A 8 6.693 -6.847 -9.686 1.00 0.00 H
|
| 118 |
+
ATOM 108 1HB PRO A 8 6.934 -3.868 -9.348 1.00 0.00 H
|
| 119 |
+
ATOM 109 2HB PRO A 8 7.453 -4.886 -10.698 1.00 0.00 H
|
| 120 |
+
ATOM 110 1HG PRO A 8 5.219 -3.314 -10.852 1.00 0.00 H
|
| 121 |
+
ATOM 111 2HG PRO A 8 5.356 -4.842 -11.726 1.00 0.00 H
|
| 122 |
+
ATOM 112 1HD PRO A 8 3.771 -4.169 -9.286 1.00 0.00 H
|
| 123 |
+
ATOM 113 2HD PRO A 8 3.446 -5.382 -10.589 1.00 0.00 H
|
| 124 |
+
ATOM 114 N GLY A 9 7.910 -6.744 -7.668 1.00 0.00 N
|
| 125 |
+
ATOM 115 CA GLY A 9 8.756 -6.763 -6.486 1.00 0.00 C
|
| 126 |
+
ATOM 116 C GLY A 9 8.093 -7.416 -5.288 1.00 0.00 C
|
| 127 |
+
ATOM 117 O GLY A 9 8.655 -7.426 -4.191 1.00 0.00 O
|
| 128 |
+
ATOM 118 H GLY A 9 8.058 -7.434 -8.390 1.00 0.00 H
|
| 129 |
+
ATOM 119 1HA GLY A 9 9.680 -7.298 -6.708 1.00 0.00 H
|
| 130 |
+
ATOM 120 2HA GLY A 9 9.031 -5.743 -6.219 1.00 0.00 H
|
| 131 |
+
ATOM 121 N GLY A 10 6.933 -7.898 -5.540 1.00 0.00 N
|
| 132 |
+
ATOM 122 CA GLY A 10 6.139 -8.634 -4.569 1.00 0.00 C
|
| 133 |
+
ATOM 123 C GLY A 10 5.618 -7.764 -3.441 1.00 0.00 C
|
| 134 |
+
ATOM 124 O GLY A 10 6.399 -7.216 -2.660 1.00 0.00 O
|
| 135 |
+
ATOM 125 H GLY A 10 6.563 -7.751 -6.468 1.00 0.00 H
|
| 136 |
+
ATOM 126 1HA GLY A 10 5.291 -9.100 -5.071 1.00 0.00 H
|
| 137 |
+
ATOM 127 2HA GLY A 10 6.739 -9.436 -4.142 1.00 0.00 H
|
| 138 |
+
ATOM 128 N VAL A 11 4.690 -7.231 -3.615 1.00 0.00 N
|
| 139 |
+
ATOM 129 CA VAL A 11 4.083 -6.281 -2.689 1.00 0.00 C
|
| 140 |
+
ATOM 130 C VAL A 11 3.253 -7.032 -1.650 1.00 0.00 C
|
| 141 |
+
ATOM 131 O VAL A 11 2.593 -8.023 -1.971 1.00 0.00 O
|
| 142 |
+
ATOM 132 CB VAL A 11 3.203 -5.249 -3.429 1.00 0.00 C
|
| 143 |
+
ATOM 133 CG1 VAL A 11 2.497 -4.329 -2.435 1.00 0.00 C
|
| 144 |
+
ATOM 134 CG2 VAL A 11 4.046 -4.436 -4.410 1.00 0.00 C
|
| 145 |
+
ATOM 135 H VAL A 11 4.230 -7.425 -4.493 1.00 0.00 H
|
| 146 |
+
ATOM 136 HA VAL A 11 4.879 -5.741 -2.176 1.00 0.00 H
|
| 147 |
+
ATOM 137 HB VAL A 11 2.423 -5.777 -3.977 1.00 0.00 H
|
| 148 |
+
ATOM 138 1HG1 VAL A 11 1.882 -3.610 -2.978 1.00 0.00 H
|
| 149 |
+
ATOM 139 2HG1 VAL A 11 1.864 -4.923 -1.776 1.00 0.00 H
|
| 150 |
+
ATOM 140 3HG1 VAL A 11 3.240 -3.796 -1.842 1.00 0.00 H
|
| 151 |
+
ATOM 141 1HG2 VAL A 11 3.411 -3.714 -4.924 1.00 0.00 H
|
| 152 |
+
ATOM 142 2HG2 VAL A 11 4.830 -3.908 -3.866 1.00 0.00 H
|
| 153 |
+
ATOM 143 3HG2 VAL A 11 4.500 -5.105 -5.141 1.00 0.00 H
|
| 154 |
+
ATOM 144 N TRP A 12 3.256 -6.540 -0.551 1.00 0.00 N
|
| 155 |
+
ATOM 145 CA TRP A 12 2.492 -7.077 0.570 1.00 0.00 C
|
| 156 |
+
ATOM 146 C TRP A 12 1.285 -6.195 0.877 1.00 0.00 C
|
| 157 |
+
ATOM 147 O TRP A 12 1.386 -4.966 0.859 1.00 0.00 O
|
| 158 |
+
ATOM 148 CB TRP A 12 3.376 -7.205 1.813 1.00 0.00 C
|
| 159 |
+
ATOM 149 CG TRP A 12 4.481 -8.209 1.673 1.00 0.00 C
|
| 160 |
+
ATOM 150 CD1 TRP A 12 5.725 -7.998 1.147 1.00 0.00 C
|
| 161 |
+
ATOM 151 CD2 TRP A 12 4.438 -9.585 2.063 1.00 0.00 C
|
| 162 |
+
ATOM 152 NE1 TRP A 12 6.459 -9.161 1.186 1.00 0.00 N
|
| 163 |
+
ATOM 153 CE2 TRP A 12 5.693 -10.149 1.743 1.00 0.00 C
|
| 164 |
+
ATOM 154 CE3 TRP A 12 3.459 -10.397 2.652 1.00 0.00 C
|
| 165 |
+
ATOM 155 CZ2 TRP A 12 5.994 -11.490 1.994 1.00 0.00 C
|
| 166 |
+
ATOM 156 CZ3 TRP A 12 3.761 -11.731 2.901 1.00 0.00 C
|
| 167 |
+
ATOM 157 CH2 TRP A 12 5.019 -12.262 2.571 1.00 0.00 C
|
| 168 |
+
ATOM 158 H TRP A 12 3.820 -5.714 -0.411 1.00 0.00 H
|
| 169 |
+
ATOM 159 HA TRP A 12 2.130 -8.068 0.298 1.00 0.00 H
|
| 170 |
+
ATOM 160 1HB TRP A 12 3.824 -6.238 2.042 1.00 0.00 H
|
| 171 |
+
ATOM 161 2HB TRP A 12 2.763 -7.492 2.667 1.00 0.00 H
|
| 172 |
+
ATOM 162 HD1 TRP A 12 6.082 -7.048 0.754 1.00 0.00 H
|
| 173 |
+
ATOM 163 HE1 TRP A 12 7.408 -9.269 0.857 1.00 0.00 H
|
| 174 |
+
ATOM 164 HE3 TRP A 12 2.482 -9.990 2.911 1.00 0.00 H
|
| 175 |
+
ATOM 165 HZ2 TRP A 12 6.964 -11.922 1.748 1.00 0.00 H
|
| 176 |
+
ATOM 166 HZ3 TRP A 12 2.995 -12.357 3.360 1.00 0.00 H
|
| 177 |
+
ATOM 167 HH2 TRP A 12 5.221 -13.313 2.779 1.00 0.00 H
|
| 178 |
+
ATOM 168 N ASP A 13 0.115 -6.908 1.034 1.00 0.00 N
|
| 179 |
+
ATOM 169 CA ASP A 13 -1.092 -6.146 1.338 1.00 0.00 C
|
| 180 |
+
ATOM 170 C ASP A 13 -1.214 -5.886 2.838 1.00 0.00 C
|
| 181 |
+
ATOM 171 O ASP A 13 -0.409 -6.384 3.627 1.00 0.00 O
|
| 182 |
+
ATOM 172 CB ASP A 13 -2.333 -6.880 0.828 1.00 0.00 C
|
| 183 |
+
ATOM 173 CG ASP A 13 -2.524 -8.242 1.473 1.00 0.00 C
|
| 184 |
+
ATOM 174 OD1 ASP A 13 -1.911 -8.507 2.530 1.00 0.00 O
|
| 185 |
+
ATOM 175 OD2 ASP A 13 -3.290 -9.058 0.918 1.00 0.00 O
|
| 186 |
+
ATOM 176 H ASP A 13 0.054 -7.913 0.950 1.00 0.00 H
|
| 187 |
+
ATOM 177 HA ASP A 13 -1.028 -5.181 0.835 1.00 0.00 H
|
| 188 |
+
ATOM 178 1HB ASP A 13 -3.219 -6.275 1.023 1.00 0.00 H
|
| 189 |
+
ATOM 179 2HB ASP A 13 -2.259 -7.014 -0.252 1.00 0.00 H
|
| 190 |
+
ATOM 180 N ALA A 14 -2.180 -5.077 3.230 1.00 0.00 N
|
| 191 |
+
ATOM 181 CA ALA A 14 -2.361 -4.632 4.609 1.00 0.00 C
|
| 192 |
+
ATOM 182 C ALA A 14 -2.766 -5.794 5.511 1.00 0.00 C
|
| 193 |
+
ATOM 183 O ALA A 14 -2.532 -5.760 6.721 1.00 0.00 O
|
| 194 |
+
ATOM 184 CB ALA A 14 -3.406 -3.521 4.677 1.00 0.00 C
|
| 195 |
+
ATOM 185 H ALA A 14 -2.824 -4.756 2.521 1.00 0.00 H
|
| 196 |
+
ATOM 186 HA ALA A 14 -1.408 -4.242 4.967 1.00 0.00 H
|
| 197 |
+
ATOM 187 1HB ALA A 14 -3.529 -3.200 5.711 1.00 0.00 H
|
| 198 |
+
ATOM 188 2HB ALA A 14 -3.078 -2.676 4.072 1.00 0.00 H
|
| 199 |
+
ATOM 189 3HB ALA A 14 -4.356 -3.892 4.297 1.00 0.00 H
|
| 200 |
+
ATOM 190 N ASP A 15 -3.212 -6.660 4.786 1.00 0.00 N
|
| 201 |
+
ATOM 191 CA ASP A 15 -3.694 -7.804 5.554 1.00 0.00 C
|
| 202 |
+
ATOM 192 C ASP A 15 -2.597 -8.853 5.723 1.00 0.00 C
|
| 203 |
+
ATOM 193 O ASP A 15 -2.747 -9.804 6.490 1.00 0.00 O
|
| 204 |
+
ATOM 194 CB ASP A 15 -4.917 -8.427 4.878 1.00 0.00 C
|
| 205 |
+
ATOM 195 CG ASP A 15 -6.120 -7.501 4.860 1.00 0.00 C
|
| 206 |
+
ATOM 196 OD1 ASP A 15 -6.450 -6.910 5.911 1.00 0.00 O
|
| 207 |
+
ATOM 197 OD2 ASP A 15 -6.746 -7.363 3.787 1.00 0.00 O
|
| 208 |
+
ATOM 198 H ASP A 15 -3.283 -6.679 3.779 1.00 0.00 H
|
| 209 |
+
ATOM 199 HA ASP A 15 -3.984 -7.457 6.546 1.00 0.00 H
|
| 210 |
+
ATOM 200 1HB ASP A 15 -4.668 -8.695 3.851 1.00 0.00 H
|
| 211 |
+
ATOM 201 2HB ASP A 15 -5.192 -9.345 5.398 1.00 0.00 H
|
| 212 |
+
TER
|
| 213 |
+
score 47.302
|
| 214 |
+
silent_score 47.302
|
| 215 |
+
time 0
|
| 216 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_101_2_0001.pdb
ADDED
|
@@ -0,0 +1,273 @@
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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 SER A 15 1.39
|
| 11 |
+
ATOM 1 N LYS A 1 -6.617 -6.273 -10.951 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA LYS A 1 -5.742 -5.637 -11.931 1.00 0.00 C
|
| 13 |
+
ATOM 3 C LYS A 1 -5.774 -4.118 -11.792 1.00 0.00 C
|
| 14 |
+
ATOM 4 O LYS A 1 -4.732 -3.475 -11.665 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB LYS A 1 -6.141 -6.042 -13.351 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG LYS A 1 -5.090 -5.725 -14.404 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD LYS A 1 -5.100 -6.751 -15.530 1.00 0.00 C
|
| 18 |
+
ATOM 8 CE LYS A 1 -4.095 -6.398 -16.618 1.00 0.00 C
|
| 19 |
+
ATOM 9 NZ LYS A 1 -4.054 -7.434 -17.693 1.00 0.00 N
|
| 20 |
+
ATOM 10 H LYS A 1 -7.370 -6.863 -11.274 1.00 0.00 H
|
| 21 |
+
ATOM 11 HA LYS A 1 -4.719 -5.969 -11.749 1.00 0.00 H
|
| 22 |
+
ATOM 12 1HB LYS A 1 -6.338 -7.114 -13.382 1.00 0.00 H
|
| 23 |
+
ATOM 13 2HB LYS A 1 -7.063 -5.532 -13.629 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HG LYS A 1 -5.282 -4.737 -14.825 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HG LYS A 1 -4.103 -5.718 -13.942 1.00 0.00 H
|
| 26 |
+
ATOM 16 1HD LYS A 1 -4.855 -7.735 -15.128 1.00 0.00 H
|
| 27 |
+
ATOM 17 2HD LYS A 1 -6.095 -6.796 -15.972 1.00 0.00 H
|
| 28 |
+
ATOM 18 1HE LYS A 1 -4.361 -5.440 -17.062 1.00 0.00 H
|
| 29 |
+
ATOM 19 2HE LYS A 1 -3.101 -6.307 -16.180 1.00 0.00 H
|
| 30 |
+
ATOM 20 1HZ LYS A 1 -3.378 -7.166 -18.394 1.00 0.00 H
|
| 31 |
+
ATOM 21 2HZ LYS A 1 -3.790 -8.324 -17.294 1.00 0.00 H
|
| 32 |
+
ATOM 22 3HZ LYS A 1 -4.966 -7.514 -18.119 1.00 0.00 H
|
| 33 |
+
ATOM 23 N ARG A 2 -7.013 -3.640 -11.827 1.00 0.00 N
|
| 34 |
+
ATOM 24 CA ARG A 2 -7.163 -2.205 -11.609 1.00 0.00 C
|
| 35 |
+
ATOM 25 C ARG A 2 -6.644 -1.802 -10.233 1.00 0.00 C
|
| 36 |
+
ATOM 26 O ARG A 2 -5.901 -0.827 -10.106 1.00 0.00 O
|
| 37 |
+
ATOM 27 CB ARG A 2 -8.628 -1.789 -11.758 1.00 0.00 C
|
| 38 |
+
ATOM 28 CG ARG A 2 -8.859 -0.291 -11.632 1.00 0.00 C
|
| 39 |
+
ATOM 29 CD ARG A 2 -10.327 0.070 -11.817 1.00 0.00 C
|
| 40 |
+
ATOM 30 NE ARG A 2 -10.584 1.467 -11.477 1.00 0.00 N
|
| 41 |
+
ATOM 31 CZ ARG A 2 -11.687 2.136 -11.803 1.00 0.00 C
|
| 42 |
+
ATOM 32 NH1 ARG A 2 -12.660 1.546 -12.488 1.00 0.00 N
|
| 43 |
+
ATOM 33 NH2 ARG A 2 -11.818 3.404 -11.443 1.00 0.00 N
|
| 44 |
+
ATOM 34 H ARG A 2 -7.836 -4.201 -11.992 1.00 0.00 H
|
| 45 |
+
ATOM 35 HA ARG A 2 -6.574 -1.678 -12.360 1.00 0.00 H
|
| 46 |
+
ATOM 36 1HB ARG A 2 -9.000 -2.109 -12.731 1.00 0.00 H
|
| 47 |
+
ATOM 37 2HB ARG A 2 -9.228 -2.290 -10.998 1.00 0.00 H
|
| 48 |
+
ATOM 38 1HG ARG A 2 -8.546 0.044 -10.643 1.00 0.00 H
|
| 49 |
+
ATOM 39 2HG ARG A 2 -8.279 0.232 -12.393 1.00 0.00 H
|
| 50 |
+
ATOM 40 1HD ARG A 2 -10.612 -0.089 -12.856 1.00 0.00 H
|
| 51 |
+
ATOM 41 2HD ARG A 2 -10.940 -0.559 -11.173 1.00 0.00 H
|
| 52 |
+
ATOM 42 HE ARG A 2 -9.873 1.963 -10.956 1.00 0.00 H
|
| 53 |
+
ATOM 43 1HH1 ARG A 2 -12.567 0.579 -12.767 1.00 0.00 H
|
| 54 |
+
ATOM 44 2HH1 ARG A 2 -13.493 2.063 -12.730 1.00 0.00 H
|
| 55 |
+
ATOM 45 1HH2 ARG A 2 -11.081 3.860 -10.922 1.00 0.00 H
|
| 56 |
+
ATOM 46 2HH2 ARG A 2 -12.653 3.915 -11.688 1.00 0.00 H
|
| 57 |
+
ATOM 47 N GLU A 3 -7.041 -2.444 -9.345 1.00 0.00 N
|
| 58 |
+
ATOM 48 CA GLU A 3 -6.588 -2.270 -7.968 1.00 0.00 C
|
| 59 |
+
ATOM 49 C GLU A 3 -5.096 -2.564 -7.837 1.00 0.00 C
|
| 60 |
+
ATOM 50 O GLU A 3 -4.410 -1.962 -7.007 1.00 0.00 O
|
| 61 |
+
ATOM 51 CB GLU A 3 -7.386 -3.170 -7.022 1.00 0.00 C
|
| 62 |
+
ATOM 52 CG GLU A 3 -8.828 -2.727 -6.822 1.00 0.00 C
|
| 63 |
+
ATOM 53 CD GLU A 3 -9.521 -3.440 -5.672 1.00 0.00 C
|
| 64 |
+
ATOM 54 OE1 GLU A 3 -10.588 -2.966 -5.219 1.00 0.00 O
|
| 65 |
+
ATOM 55 OE2 GLU A 3 -8.992 -4.479 -5.219 1.00 0.00 O
|
| 66 |
+
ATOM 56 H GLU A 3 -7.732 -3.152 -9.550 1.00 0.00 H
|
| 67 |
+
ATOM 57 HA GLU A 3 -6.750 -1.231 -7.679 1.00 0.00 H
|
| 68 |
+
ATOM 58 1HB GLU A 3 -7.394 -4.189 -7.410 1.00 0.00 H
|
| 69 |
+
ATOM 59 2HB GLU A 3 -6.900 -3.195 -6.047 1.00 0.00 H
|
| 70 |
+
ATOM 60 1HG GLU A 3 -8.844 -1.655 -6.628 1.00 0.00 H
|
| 71 |
+
ATOM 61 2HG GLU A 3 -9.384 -2.910 -7.740 1.00 0.00 H
|
| 72 |
+
ATOM 62 N GLU A 4 -4.463 -3.299 -8.752 1.00 0.00 N
|
| 73 |
+
ATOM 63 CA GLU A 4 -3.048 -3.659 -8.791 1.00 0.00 C
|
| 74 |
+
ATOM 64 C GLU A 4 -2.169 -2.424 -8.959 1.00 0.00 C
|
| 75 |
+
ATOM 65 O GLU A 4 -1.111 -2.318 -8.334 1.00 0.00 O
|
| 76 |
+
ATOM 66 CB GLU A 4 -2.778 -4.655 -9.921 1.00 0.00 C
|
| 77 |
+
ATOM 67 CG GLU A 4 -2.839 -6.112 -9.485 1.00 0.00 C
|
| 78 |
+
ATOM 68 CD GLU A 4 -2.533 -7.088 -10.609 1.00 0.00 C
|
| 79 |
+
ATOM 69 OE1 GLU A 4 -2.621 -8.317 -10.387 1.00 0.00 O
|
| 80 |
+
ATOM 70 OE2 GLU A 4 -2.202 -6.620 -11.722 1.00 0.00 O
|
| 81 |
+
ATOM 71 H GLU A 4 -5.074 -3.625 -9.487 1.00 0.00 H
|
| 82 |
+
ATOM 72 HA GLU A 4 -2.784 -4.129 -7.843 1.00 0.00 H
|
| 83 |
+
ATOM 73 1HB GLU A 4 -3.507 -4.508 -10.718 1.00 0.00 H
|
| 84 |
+
ATOM 74 2HB GLU A 4 -1.790 -4.468 -10.343 1.00 0.00 H
|
| 85 |
+
ATOM 75 1HG GLU A 4 -2.121 -6.270 -8.681 1.00 0.00 H
|
| 86 |
+
ATOM 76 2HG GLU A 4 -3.833 -6.322 -9.093 1.00 0.00 H
|
| 87 |
+
ATOM 77 N LEU A 5 -2.720 -1.548 -9.769 1.00 0.00 N
|
| 88 |
+
ATOM 78 CA LEU A 5 -1.967 -0.340 -10.088 1.00 0.00 C
|
| 89 |
+
ATOM 79 C LEU A 5 -1.840 0.560 -8.863 1.00 0.00 C
|
| 90 |
+
ATOM 80 O LEU A 5 -0.751 1.050 -8.558 1.00 0.00 O
|
| 91 |
+
ATOM 81 CB LEU A 5 -2.640 0.426 -11.231 1.00 0.00 C
|
| 92 |
+
ATOM 82 CG LEU A 5 -1.764 1.428 -11.984 1.00 0.00 C
|
| 93 |
+
ATOM 83 CD1 LEU A 5 -0.870 0.702 -12.984 1.00 0.00 C
|
| 94 |
+
ATOM 84 CD2 LEU A 5 -2.626 2.470 -12.688 1.00 0.00 C
|
| 95 |
+
ATOM 85 H LEU A 5 -3.636 -1.678 -10.175 1.00 0.00 H
|
| 96 |
+
ATOM 86 HA LEU A 5 -0.966 -0.630 -10.406 1.00 0.00 H
|
| 97 |
+
ATOM 87 1HB LEU A 5 -3.011 -0.293 -11.959 1.00 0.00 H
|
| 98 |
+
ATOM 88 2HB LEU A 5 -3.490 0.976 -10.828 1.00 0.00 H
|
| 99 |
+
ATOM 89 HG LEU A 5 -1.102 1.934 -11.280 1.00 0.00 H
|
| 100 |
+
ATOM 90 1HD1 LEU A 5 -0.252 1.427 -13.513 1.00 0.00 H
|
| 101 |
+
ATOM 91 2HD1 LEU A 5 -0.229 -0.002 -12.454 1.00 0.00 H
|
| 102 |
+
ATOM 92 3HD1 LEU A 5 -1.489 0.163 -13.700 1.00 0.00 H
|
| 103 |
+
ATOM 93 1HD2 LEU A 5 -1.985 3.175 -13.218 1.00 0.00 H
|
| 104 |
+
ATOM 94 2HD2 LEU A 5 -3.287 1.975 -13.400 1.00 0.00 H
|
| 105 |
+
ATOM 95 3HD2 LEU A 5 -3.223 3.006 -11.951 1.00 0.00 H
|
| 106 |
+
ATOM 96 N ILE A 6 -2.757 0.788 -8.179 1.00 0.00 N
|
| 107 |
+
ATOM 97 CA ILE A 6 -2.806 1.570 -6.948 1.00 0.00 C
|
| 108 |
+
ATOM 98 C ILE A 6 -1.994 0.871 -5.860 1.00 0.00 C
|
| 109 |
+
ATOM 99 O ILE A 6 -1.240 1.517 -5.129 1.00 0.00 O
|
| 110 |
+
ATOM 100 CB ILE A 6 -4.261 1.788 -6.475 1.00 0.00 C
|
| 111 |
+
ATOM 101 CG1 ILE A 6 -5.020 2.673 -7.471 1.00 0.00 C
|
| 112 |
+
ATOM 102 CG2 ILE A 6 -4.286 2.399 -5.070 1.00 0.00 C
|
| 113 |
+
ATOM 103 CD1 ILE A 6 -6.518 2.750 -7.213 1.00 0.00 C
|
| 114 |
+
ATOM 104 H ILE A 6 -3.606 0.366 -8.528 1.00 0.00 H
|
| 115 |
+
ATOM 105 HA ILE A 6 -2.361 2.546 -7.140 1.00 0.00 H
|
| 116 |
+
ATOM 106 HB ILE A 6 -4.783 0.832 -6.453 1.00 0.00 H
|
| 117 |
+
ATOM 107 1HG1 ILE A 6 -4.617 3.685 -7.439 1.00 0.00 H
|
| 118 |
+
ATOM 108 2HG1 ILE A 6 -4.870 2.294 -8.482 1.00 0.00 H
|
| 119 |
+
ATOM 109 1HG2 ILE A 6 -5.319 2.545 -4.755 1.00 0.00 H
|
| 120 |
+
ATOM 110 2HG2 ILE A 6 -3.786 1.728 -4.373 1.00 0.00 H
|
| 121 |
+
ATOM 111 3HG2 ILE A 6 -3.771 3.360 -5.082 1.00 0.00 H
|
| 122 |
+
ATOM 112 1HD1 ILE A 6 -6.983 3.394 -7.960 1.00 0.00 H
|
| 123 |
+
ATOM 113 2HD1 ILE A 6 -6.950 1.751 -7.276 1.00 0.00 H
|
| 124 |
+
ATOM 114 3HD1 ILE A 6 -6.695 3.160 -6.220 1.00 0.00 H
|
| 125 |
+
ATOM 115 N GLN A 7 -1.847 -0.353 -5.893 1.00 0.00 N
|
| 126 |
+
ATOM 116 CA GLN A 7 -1.187 -1.123 -4.844 1.00 0.00 C
|
| 127 |
+
ATOM 117 C GLN A 7 0.328 -1.120 -5.031 1.00 0.00 C
|
| 128 |
+
ATOM 118 O GLN A 7 1.079 -1.148 -4.054 1.00 0.00 O
|
| 129 |
+
ATOM 119 CB GLN A 7 -1.710 -2.560 -4.822 1.00 0.00 C
|
| 130 |
+
ATOM 120 CG GLN A 7 -3.123 -2.691 -4.270 1.00 0.00 C
|
| 131 |
+
ATOM 121 CD GLN A 7 -3.607 -4.128 -4.231 1.00 0.00 C
|
| 132 |
+
ATOM 122 OE1 GLN A 7 -3.181 -4.963 -5.036 1.00 0.00 O
|
| 133 |
+
ATOM 123 NE2 GLN A 7 -4.502 -4.427 -3.295 1.00 0.00 N
|
| 134 |
+
ATOM 124 H GLN A 7 -2.211 -0.835 -6.702 1.00 0.00 H
|
| 135 |
+
ATOM 125 HA GLN A 7 -1.407 -0.658 -3.883 1.00 0.00 H
|
| 136 |
+
ATOM 126 1HB GLN A 7 -1.701 -2.966 -5.834 1.00 0.00 H
|
| 137 |
+
ATOM 127 2HB GLN A 7 -1.049 -3.179 -4.215 1.00 0.00 H
|
| 138 |
+
ATOM 128 1HG GLN A 7 -3.143 -2.299 -3.253 1.00 0.00 H
|
| 139 |
+
ATOM 129 2HG GLN A 7 -3.804 -2.121 -4.903 1.00 0.00 H
|
| 140 |
+
ATOM 130 1HE2 GLN A 7 -4.857 -5.360 -3.222 1.00 0.00 H
|
| 141 |
+
ATOM 131 2HE2 GLN A 7 -4.821 -3.720 -2.663 1.00 0.00 H
|
| 142 |
+
ATOM 132 N MET A 8 0.776 -1.167 -6.244 1.00 0.00 N
|
| 143 |
+
ATOM 133 CA MET A 8 2.205 -1.010 -6.497 1.00 0.00 C
|
| 144 |
+
ATOM 134 C MET A 8 2.750 0.228 -5.793 1.00 0.00 C
|
| 145 |
+
ATOM 135 O MET A 8 3.846 0.195 -5.230 1.00 0.00 O
|
| 146 |
+
ATOM 136 CB MET A 8 2.479 -0.920 -8.000 1.00 0.00 C
|
| 147 |
+
ATOM 137 CG MET A 8 2.536 -2.270 -8.695 1.00 0.00 C
|
| 148 |
+
ATOM 138 SD MET A 8 2.964 -2.128 -10.474 1.00 0.00 S
|
| 149 |
+
ATOM 139 CE MET A 8 2.919 -3.877 -10.955 1.00 0.00 C
|
| 150 |
+
ATOM 140 H MET A 8 0.151 -1.311 -7.024 1.00 0.00 H
|
| 151 |
+
ATOM 141 HA MET A 8 2.724 -1.882 -6.101 1.00 0.00 H
|
| 152 |
+
ATOM 142 1HB MET A 8 1.701 -0.325 -8.476 1.00 0.00 H
|
| 153 |
+
ATOM 143 2HB MET A 8 3.429 -0.411 -8.167 1.00 0.00 H
|
| 154 |
+
ATOM 144 1HG MET A 8 3.282 -2.898 -8.209 1.00 0.00 H
|
| 155 |
+
ATOM 145 2HG MET A 8 1.568 -2.764 -8.611 1.00 0.00 H
|
| 156 |
+
ATOM 146 1HE MET A 8 3.158 -3.969 -12.015 1.00 0.00 H
|
| 157 |
+
ATOM 147 2HE MET A 8 3.649 -4.435 -10.367 1.00 0.00 H
|
| 158 |
+
ATOM 148 3HE MET A 8 1.922 -4.279 -10.772 1.00 0.00 H
|
| 159 |
+
ATOM 149 N LEU A 9 1.923 1.048 -5.633 1.00 0.00 N
|
| 160 |
+
ATOM 150 CA LEU A 9 2.363 2.256 -4.943 1.00 0.00 C
|
| 161 |
+
ATOM 151 C LEU A 9 2.301 2.071 -3.431 1.00 0.00 C
|
| 162 |
+
ATOM 152 O LEU A 9 3.186 2.535 -2.708 1.00 0.00 O
|
| 163 |
+
ATOM 153 CB LEU A 9 1.504 3.454 -5.358 1.00 0.00 C
|
| 164 |
+
ATOM 154 CG LEU A 9 1.662 3.934 -6.801 1.00 0.00 C
|
| 165 |
+
ATOM 155 CD1 LEU A 9 0.617 4.997 -7.124 1.00 0.00 C
|
| 166 |
+
ATOM 156 CD2 LEU A 9 3.070 4.472 -7.035 1.00 0.00 C
|
| 167 |
+
ATOM 157 H LEU A 9 0.961 0.975 -5.931 1.00 0.00 H
|
| 168 |
+
ATOM 158 HA LEU A 9 3.397 2.456 -5.222 1.00 0.00 H
|
| 169 |
+
ATOM 159 1HB LEU A 9 0.456 3.196 -5.214 1.00 0.00 H
|
| 170 |
+
ATOM 160 2HB LEU A 9 1.743 4.295 -4.707 1.00 0.00 H
|
| 171 |
+
ATOM 161 HG LEU A 9 1.484 3.102 -7.483 1.00 0.00 H
|
| 172 |
+
ATOM 162 1HD1 LEU A 9 0.742 5.329 -8.155 1.00 0.00 H
|
| 173 |
+
ATOM 163 2HD1 LEU A 9 -0.381 4.577 -6.998 1.00 0.00 H
|
| 174 |
+
ATOM 164 3HD1 LEU A 9 0.742 5.846 -6.452 1.00 0.00 H
|
| 175 |
+
ATOM 165 1HD2 LEU A 9 3.164 4.808 -8.068 1.00 0.00 H
|
| 176 |
+
ATOM 166 2HD2 LEU A 9 3.256 5.309 -6.362 1.00 0.00 H
|
| 177 |
+
ATOM 167 3HD2 LEU A 9 3.798 3.683 -6.843 1.00 0.00 H
|
| 178 |
+
ATOM 168 N GLU A 10 1.360 1.149 -2.957 1.00 0.00 N
|
| 179 |
+
ATOM 169 CA GLU A 10 1.156 0.994 -1.520 1.00 0.00 C
|
| 180 |
+
ATOM 170 C GLU A 10 1.723 -0.333 -1.022 1.00 0.00 C
|
| 181 |
+
ATOM 171 O GLU A 10 2.102 -0.453 0.144 1.00 0.00 O
|
| 182 |
+
ATOM 172 CB GLU A 10 -0.332 1.092 -1.175 1.00 0.00 C
|
| 183 |
+
ATOM 173 CG GLU A 10 -0.922 2.479 -1.387 1.00 0.00 C
|
| 184 |
+
ATOM 174 CD GLU A 10 -2.424 2.534 -1.155 1.00 0.00 C
|
| 185 |
+
ATOM 175 OE1 GLU A 10 -2.989 3.650 -1.103 1.00 0.00 O
|
| 186 |
+
ATOM 176 OE2 GLU A 10 -3.040 1.453 -1.023 1.00 0.00 O
|
| 187 |
+
ATOM 177 H GLU A 10 0.816 0.585 -3.595 1.00 0.00 H
|
| 188 |
+
ATOM 178 HA GLU A 10 1.686 1.797 -1.007 1.00 0.00 H
|
| 189 |
+
ATOM 179 1HB GLU A 10 -0.895 0.386 -1.786 1.00 0.00 H
|
| 190 |
+
ATOM 180 2HB GLU A 10 -0.483 0.814 -0.132 1.00 0.00 H
|
| 191 |
+
ATOM 181 1HG GLU A 10 -0.438 3.177 -0.704 1.00 0.00 H
|
| 192 |
+
ATOM 182 2HG GLU A 10 -0.707 2.802 -2.405 1.00 0.00 H
|
| 193 |
+
ATOM 183 N GLY A 11 1.898 -1.321 -1.956 1.00 0.00 N
|
| 194 |
+
ATOM 184 CA GLY A 11 2.562 -2.592 -1.710 1.00 0.00 C
|
| 195 |
+
ATOM 185 C GLY A 11 1.633 -3.651 -1.148 1.00 0.00 C
|
| 196 |
+
ATOM 186 O GLY A 11 2.086 -4.620 -0.535 1.00 0.00 O
|
| 197 |
+
ATOM 187 H GLY A 11 1.530 -1.128 -2.876 1.00 0.00 H
|
| 198 |
+
ATOM 188 1HA GLY A 11 2.993 -2.963 -2.640 1.00 0.00 H
|
| 199 |
+
ATOM 189 2HA GLY A 11 3.385 -2.443 -1.012 1.00 0.00 H
|
| 200 |
+
ATOM 190 N THR A 12 0.320 -3.859 -1.426 1.00 0.00 N
|
| 201 |
+
ATOM 191 CA THR A 12 -0.563 -4.966 -1.073 1.00 0.00 C
|
| 202 |
+
ATOM 192 C THR A 12 -1.211 -5.560 -2.320 1.00 0.00 C
|
| 203 |
+
ATOM 193 O THR A 12 -1.327 -4.887 -3.346 1.00 0.00 O
|
| 204 |
+
ATOM 194 CB THR A 12 -1.657 -4.515 -0.087 1.00 0.00 C
|
| 205 |
+
ATOM 195 OG1 THR A 12 -2.474 -3.518 -0.713 1.00 0.00 O
|
| 206 |
+
ATOM 196 CG2 THR A 12 -1.046 -3.931 1.183 1.00 0.00 C
|
| 207 |
+
ATOM 197 H THR A 12 -0.048 -3.089 -1.966 1.00 0.00 H
|
| 208 |
+
ATOM 198 HA THR A 12 0.032 -5.743 -0.592 1.00 0.00 H
|
| 209 |
+
ATOM 199 HB THR A 12 -2.279 -5.369 0.182 1.00 0.00 H
|
| 210 |
+
ATOM 200 HG1 THR A 12 -2.155 -3.357 -1.604 1.00 0.00 H
|
| 211 |
+
ATOM 201 1HG2 THR A 12 -1.842 -3.622 1.860 1.00 0.00 H
|
| 212 |
+
ATOM 202 2HG2 THR A 12 -0.428 -4.685 1.669 1.00 0.00 H
|
| 213 |
+
ATOM 203 3HG2 THR A 12 -0.432 -3.068 0.928 1.00 0.00 H
|
| 214 |
+
ATOM 204 N LYS A 13 -1.691 -6.950 -2.348 1.00 0.00 N
|
| 215 |
+
ATOM 205 CA LYS A 13 -2.183 -7.791 -3.436 1.00 0.00 C
|
| 216 |
+
ATOM 206 C LYS A 13 -3.674 -7.569 -3.672 1.00 0.00 C
|
| 217 |
+
ATOM 207 O LYS A 13 -4.458 -7.524 -2.722 1.00 0.00 O
|
| 218 |
+
ATOM 208 CB LYS A 13 -1.913 -9.266 -3.139 1.00 0.00 C
|
| 219 |
+
ATOM 209 CG LYS A 13 -1.482 -10.074 -4.354 1.00 0.00 C
|
| 220 |
+
ATOM 210 CD LYS A 13 -1.288 -11.545 -4.007 1.00 0.00 C
|
| 221 |
+
ATOM 211 CE LYS A 13 -0.831 -12.350 -5.217 1.00 0.00 C
|
| 222 |
+
ATOM 212 NZ LYS A 13 -0.733 -13.807 -4.907 1.00 0.00 N
|
| 223 |
+
ATOM 213 H LYS A 13 -1.645 -7.331 -1.414 1.00 0.00 H
|
| 224 |
+
ATOM 214 HA LYS A 13 -1.655 -7.518 -4.350 1.00 0.00 H
|
| 225 |
+
ATOM 215 1HB LYS A 13 -1.131 -9.348 -2.384 1.00 0.00 H
|
| 226 |
+
ATOM 216 2HB LYS A 13 -2.813 -9.725 -2.729 1.00 0.00 H
|
| 227 |
+
ATOM 217 1HG LYS A 13 -2.241 -9.992 -5.133 1.00 0.00 H
|
| 228 |
+
ATOM 218 2HG LYS A 13 -0.545 -9.676 -4.741 1.00 0.00 H
|
| 229 |
+
ATOM 219 1HD LYS A 13 -0.540 -11.637 -3.218 1.00 0.00 H
|
| 230 |
+
ATOM 220 2HD LYS A 13 -2.228 -11.960 -3.643 1.00 0.00 H
|
| 231 |
+
ATOM 221 1HE LYS A 13 -1.537 -12.210 -6.035 1.00 0.00 H
|
| 232 |
+
ATOM 222 2HE LYS A 13 0.145 -11.993 -5.544 1.00 0.00 H
|
| 233 |
+
ATOM 223 1HZ LYS A 13 -0.428 -14.307 -5.730 1.00 0.00 H
|
| 234 |
+
ATOM 224 2HZ LYS A 13 -0.067 -13.949 -4.161 1.00 0.00 H
|
| 235 |
+
ATOM 225 3HZ LYS A 13 -1.638 -14.152 -4.620 1.00 0.00 H
|
| 236 |
+
ATOM 226 N LYS A 14 -4.036 -7.360 -5.054 1.00 0.00 N
|
| 237 |
+
ATOM 227 CA LYS A 14 -5.410 -7.013 -5.405 1.00 0.00 C
|
| 238 |
+
ATOM 228 C LYS A 14 -5.675 -7.249 -6.889 1.00 0.00 C
|
| 239 |
+
ATOM 229 O LYS A 14 -4.788 -7.696 -7.619 1.00 0.00 O
|
| 240 |
+
ATOM 230 CB LYS A 14 -5.705 -5.556 -5.045 1.00 0.00 C
|
| 241 |
+
ATOM 231 CG LYS A 14 -5.880 -5.310 -3.553 1.00 0.00 C
|
| 242 |
+
ATOM 232 CD LYS A 14 -6.617 -4.004 -3.285 1.00 0.00 C
|
| 243 |
+
ATOM 233 CE LYS A 14 -6.866 -3.798 -1.797 1.00 0.00 C
|
| 244 |
+
ATOM 234 NZ LYS A 14 -7.607 -2.528 -1.531 1.00 0.00 N
|
| 245 |
+
ATOM 235 H LYS A 14 -3.349 -7.451 -5.788 1.00 0.00 H
|
| 246 |
+
ATOM 236 HA LYS A 14 -6.085 -7.655 -4.838 1.00 0.00 H
|
| 247 |
+
ATOM 237 1HB LYS A 14 -4.892 -4.922 -5.399 1.00 0.00 H
|
| 248 |
+
ATOM 238 2HB LYS A 14 -6.616 -5.234 -5.550 1.00 0.00 H
|
| 249 |
+
ATOM 239 1HG LYS A 14 -6.446 -6.132 -3.112 1.00 0.00 H
|
| 250 |
+
ATOM 240 2HG LYS A 14 -4.902 -5.268 -3.074 1.00 0.00 H
|
| 251 |
+
ATOM 241 1HD LYS A 14 -6.027 -3.168 -3.664 1.00 0.00 H
|
| 252 |
+
ATOM 242 2HD LYS A 14 -7.575 -4.014 -3.804 1.00 0.00 H
|
| 253 |
+
ATOM 243 1HE LYS A 14 -7.445 -4.633 -1.406 1.00 0.00 H
|
| 254 |
+
ATOM 244 2HE LYS A 14 -5.913 -3.767 -1.269 1.00 0.00 H
|
| 255 |
+
ATOM 245 1HZ LYS A 14 -7.753 -2.425 -0.537 1.00 0.00 H
|
| 256 |
+
ATOM 246 2HZ LYS A 14 -7.069 -1.745 -1.875 1.00 0.00 H
|
| 257 |
+
ATOM 247 3HZ LYS A 14 -8.500 -2.554 -2.001 1.00 0.00 H
|
| 258 |
+
ATOM 248 N SER A 15 -6.867 -6.943 -7.312 1.00 0.00 N
|
| 259 |
+
ATOM 249 CA SER A 15 -7.282 -7.014 -8.709 1.00 0.00 C
|
| 260 |
+
ATOM 250 C SER A 15 -6.442 -6.088 -9.583 1.00 0.00 C
|
| 261 |
+
ATOM 251 O SER A 15 -5.685 -5.260 -9.078 1.00 0.00 O
|
| 262 |
+
ATOM 252 CB SER A 15 -8.762 -6.656 -8.848 1.00 0.00 C
|
| 263 |
+
ATOM 253 OG SER A 15 -8.959 -5.262 -8.690 1.00 0.00 O
|
| 264 |
+
ATOM 254 H SER A 15 -7.533 -6.640 -6.616 1.00 0.00 H
|
| 265 |
+
ATOM 255 HA SER A 15 -7.136 -8.036 -9.062 1.00 0.00 H
|
| 266 |
+
ATOM 256 1HB SER A 15 -9.122 -6.970 -9.827 1.00 0.00 H
|
| 267 |
+
ATOM 257 2HB SER A 15 -9.339 -7.197 -8.099 1.00 0.00 H
|
| 268 |
+
ATOM 258 HG SER A 15 -8.089 -4.888 -8.532 1.00 0.00 H
|
| 269 |
+
TER
|
| 270 |
+
score 453.522
|
| 271 |
+
silent_score 453.522
|
| 272 |
+
time 0
|
| 273 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_101_47_0001.pdb
ADDED
|
@@ -0,0 +1,248 @@
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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 ALA A 1 C GLU A 15 1.54
|
| 11 |
+
ATOM 1 N ALA A 1 -7.277 -1.119 0.567 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ALA A 1 -6.866 -0.458 -0.669 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ALA A 1 -7.878 -0.705 -1.785 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ALA A 1 -8.464 -1.784 -1.877 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ALA A 1 -5.481 -0.939 -1.095 1.00 0.00 C
|
| 16 |
+
ATOM 6 H ALA A 1 -7.709 -2.030 0.517 1.00 0.00 H
|
| 17 |
+
ATOM 7 HA ALA A 1 -6.824 0.615 -0.482 1.00 0.00 H
|
| 18 |
+
ATOM 8 1HB ALA A 1 -5.189 -0.437 -2.018 1.00 0.00 H
|
| 19 |
+
ATOM 9 2HB ALA A 1 -4.759 -0.708 -0.312 1.00 0.00 H
|
| 20 |
+
ATOM 10 3HB ALA A 1 -5.505 -2.015 -1.260 1.00 0.00 H
|
| 21 |
+
ATOM 11 N GLU A 2 -8.204 0.117 -2.678 1.00 0.00 N
|
| 22 |
+
ATOM 12 CA GLU A 2 -9.062 0.059 -3.859 1.00 0.00 C
|
| 23 |
+
ATOM 13 C GLU A 2 -8.315 0.521 -5.107 1.00 0.00 C
|
| 24 |
+
ATOM 14 O GLU A 2 -8.672 0.144 -6.225 1.00 0.00 O
|
| 25 |
+
ATOM 15 CB GLU A 2 -10.318 0.909 -3.653 1.00 0.00 C
|
| 26 |
+
ATOM 16 CG GLU A 2 -11.245 0.383 -2.567 1.00 0.00 C
|
| 27 |
+
ATOM 17 CD GLU A 2 -12.464 1.264 -2.341 1.00 0.00 C
|
| 28 |
+
ATOM 18 OE1 GLU A 2 -13.191 1.050 -1.344 1.00 0.00 O
|
| 29 |
+
ATOM 19 OE2 GLU A 2 -12.695 2.174 -3.167 1.00 0.00 O
|
| 30 |
+
ATOM 20 H GLU A 2 -7.727 0.980 -2.458 1.00 0.00 H
|
| 31 |
+
ATOM 21 HA GLU A 2 -9.365 -0.977 -4.016 1.00 0.00 H
|
| 32 |
+
ATOM 22 1HB GLU A 2 -10.029 1.927 -3.390 1.00 0.00 H
|
| 33 |
+
ATOM 23 2HB GLU A 2 -10.881 0.959 -4.585 1.00 0.00 H
|
| 34 |
+
ATOM 24 1HG GLU A 2 -11.583 -0.615 -2.844 1.00 0.00 H
|
| 35 |
+
ATOM 25 2HG GLU A 2 -10.687 0.302 -1.635 1.00 0.00 H
|
| 36 |
+
ATOM 26 N SER A 3 -7.104 1.094 -4.900 1.00 0.00 N
|
| 37 |
+
ATOM 27 CA SER A 3 -6.226 1.468 -6.004 1.00 0.00 C
|
| 38 |
+
ATOM 28 C SER A 3 -4.761 1.431 -5.582 1.00 0.00 C
|
| 39 |
+
ATOM 29 O SER A 3 -4.454 1.381 -4.389 1.00 0.00 O
|
| 40 |
+
ATOM 30 CB SER A 3 -6.580 2.862 -6.523 1.00 0.00 C
|
| 41 |
+
ATOM 31 OG SER A 3 -6.201 3.858 -5.588 1.00 0.00 O
|
| 42 |
+
ATOM 32 H SER A 3 -6.803 1.266 -3.952 1.00 0.00 H
|
| 43 |
+
ATOM 33 HA SER A 3 -6.363 0.750 -6.814 1.00 0.00 H
|
| 44 |
+
ATOM 34 1HB SER A 3 -6.074 3.036 -7.472 1.00 0.00 H
|
| 45 |
+
ATOM 35 2HB SER A 3 -7.652 2.920 -6.708 1.00 0.00 H
|
| 46 |
+
ATOM 36 HG SER A 3 -5.808 3.390 -4.847 1.00 0.00 H
|
| 47 |
+
ATOM 37 N LEU A 4 -3.860 1.561 -6.635 1.00 0.00 N
|
| 48 |
+
ATOM 38 CA LEU A 4 -2.436 1.311 -6.436 1.00 0.00 C
|
| 49 |
+
ATOM 39 C LEU A 4 -1.823 2.362 -5.517 1.00 0.00 C
|
| 50 |
+
ATOM 40 O LEU A 4 -1.103 2.024 -4.575 1.00 0.00 O
|
| 51 |
+
ATOM 41 CB LEU A 4 -1.701 1.298 -7.779 1.00 0.00 C
|
| 52 |
+
ATOM 42 CG LEU A 4 -0.182 1.135 -7.719 1.00 0.00 C
|
| 53 |
+
ATOM 43 CD1 LEU A 4 0.183 -0.182 -7.041 1.00 0.00 C
|
| 54 |
+
ATOM 44 CD2 LEU A 4 0.420 1.206 -9.118 1.00 0.00 C
|
| 55 |
+
ATOM 45 H LEU A 4 -4.189 1.831 -7.551 1.00 0.00 H
|
| 56 |
+
ATOM 46 HA LEU A 4 -2.319 0.335 -5.966 1.00 0.00 H
|
| 57 |
+
ATOM 47 1HB LEU A 4 -2.092 0.480 -8.381 1.00 0.00 H
|
| 58 |
+
ATOM 48 2HB LEU A 4 -1.908 2.234 -8.297 1.00 0.00 H
|
| 59 |
+
ATOM 49 HG LEU A 4 0.246 1.931 -7.110 1.00 0.00 H
|
| 60 |
+
ATOM 50 1HD1 LEU A 4 1.268 -0.284 -7.005 1.00 0.00 H
|
| 61 |
+
ATOM 51 2HD1 LEU A 4 -0.215 -0.191 -6.026 1.00 0.00 H
|
| 62 |
+
ATOM 52 3HD1 LEU A 4 -0.241 -1.011 -7.606 1.00 0.00 H
|
| 63 |
+
ATOM 53 1HD2 LEU A 4 1.502 1.089 -9.055 1.00 0.00 H
|
| 64 |
+
ATOM 54 2HD2 LEU A 4 0.004 0.409 -9.734 1.00 0.00 H
|
| 65 |
+
ATOM 55 3HD2 LEU A 4 0.185 2.171 -9.567 1.00 0.00 H
|
| 66 |
+
ATOM 56 N TRP A 5 -1.994 3.610 -5.872 1.00 0.00 N
|
| 67 |
+
ATOM 57 CA TRP A 5 -1.531 4.604 -4.909 1.00 0.00 C
|
| 68 |
+
ATOM 58 C TRP A 5 -2.191 4.392 -3.550 1.00 0.00 C
|
| 69 |
+
ATOM 59 O TRP A 5 -1.526 4.457 -2.513 1.00 0.00 O
|
| 70 |
+
ATOM 60 CB TRP A 5 -1.819 6.020 -5.415 1.00 0.00 C
|
| 71 |
+
ATOM 61 CG TRP A 5 -0.930 6.456 -6.541 1.00 0.00 C
|
| 72 |
+
ATOM 62 CD1 TRP A 5 -1.299 6.706 -7.833 1.00 0.00 C
|
| 73 |
+
ATOM 63 CD2 TRP A 5 0.480 6.690 -6.474 1.00 0.00 C
|
| 74 |
+
ATOM 64 NE1 TRP A 5 -0.203 7.082 -8.574 1.00 0.00 N
|
| 75 |
+
ATOM 65 CE2 TRP A 5 0.900 7.080 -7.765 1.00 0.00 C
|
| 76 |
+
ATOM 66 CE3 TRP A 5 1.429 6.608 -5.447 1.00 0.00 C
|
| 77 |
+
ATOM 67 CZ2 TRP A 5 2.232 7.388 -8.055 1.00 0.00 C
|
| 78 |
+
ATOM 68 CZ3 TRP A 5 2.754 6.914 -5.738 1.00 0.00 C
|
| 79 |
+
ATOM 69 CH2 TRP A 5 3.140 7.299 -7.032 1.00 0.00 C
|
| 80 |
+
ATOM 70 H TRP A 5 -2.411 3.921 -6.738 1.00 0.00 H
|
| 81 |
+
ATOM 71 HA TRP A 5 -0.454 4.491 -4.787 1.00 0.00 H
|
| 82 |
+
ATOM 72 1HB TRP A 5 -2.853 6.081 -5.756 1.00 0.00 H
|
| 83 |
+
ATOM 73 2HB TRP A 5 -1.702 6.730 -4.596 1.00 0.00 H
|
| 84 |
+
ATOM 74 HD1 TRP A 5 -2.313 6.620 -8.219 1.00 0.00 H
|
| 85 |
+
ATOM 75 HE1 TRP A 5 -0.210 7.320 -9.555 1.00 0.00 H
|
| 86 |
+
ATOM 76 HE3 TRP A 5 1.134 6.313 -4.440 1.00 0.00 H
|
| 87 |
+
ATOM 77 HZ2 TRP A 5 2.553 7.691 -9.052 1.00 0.00 H
|
| 88 |
+
ATOM 78 HZ3 TRP A 5 3.488 6.847 -4.935 1.00 0.00 H
|
| 89 |
+
ATOM 79 HH2 TRP A 5 4.188 7.531 -7.224 1.00 0.00 H
|
| 90 |
+
ATOM 80 N ASP A 6 -3.644 4.088 -3.612 1.00 0.00 N
|
| 91 |
+
ATOM 81 CA ASP A 6 -4.347 3.799 -2.365 1.00 0.00 C
|
| 92 |
+
ATOM 82 C ASP A 6 -3.796 2.539 -1.703 1.00 0.00 C
|
| 93 |
+
ATOM 83 O ASP A 6 -3.707 2.464 -0.476 1.00 0.00 O
|
| 94 |
+
ATOM 84 CB ASP A 6 -5.848 3.646 -2.619 1.00 0.00 C
|
| 95 |
+
ATOM 85 CG ASP A 6 -6.532 4.963 -2.943 1.00 0.00 C
|
| 96 |
+
ATOM 86 OD1 ASP A 6 -5.963 6.035 -2.645 1.00 0.00 O
|
| 97 |
+
ATOM 87 OD2 ASP A 6 -7.651 4.928 -3.500 1.00 0.00 O
|
| 98 |
+
ATOM 88 H ASP A 6 -4.158 4.075 -4.481 1.00 0.00 H
|
| 99 |
+
ATOM 89 HA ASP A 6 -4.193 4.633 -1.680 1.00 0.00 H
|
| 100 |
+
ATOM 90 1HB ASP A 6 -6.008 2.957 -3.449 1.00 0.00 H
|
| 101 |
+
ATOM 91 2HB ASP A 6 -6.324 3.214 -1.738 1.00 0.00 H
|
| 102 |
+
ATOM 92 N PHE A 7 -3.416 1.642 -2.567 1.00 0.00 N
|
| 103 |
+
ATOM 93 CA PHE A 7 -2.835 0.387 -2.106 1.00 0.00 C
|
| 104 |
+
ATOM 94 C PHE A 7 -1.551 0.639 -1.325 1.00 0.00 C
|
| 105 |
+
ATOM 95 O PHE A 7 -1.377 0.117 -0.222 1.00 0.00 O
|
| 106 |
+
ATOM 96 CB PHE A 7 -2.555 -0.544 -3.290 1.00 0.00 C
|
| 107 |
+
ATOM 97 CG PHE A 7 -1.753 -1.764 -2.926 1.00 0.00 C
|
| 108 |
+
ATOM 98 CD1 PHE A 7 -0.398 -1.837 -3.224 1.00 0.00 C
|
| 109 |
+
ATOM 99 CD2 PHE A 7 -2.355 -2.840 -2.286 1.00 0.00 C
|
| 110 |
+
ATOM 100 CE1 PHE A 7 0.347 -2.965 -2.889 1.00 0.00 C
|
| 111 |
+
ATOM 101 CE2 PHE A 7 -1.617 -3.971 -1.947 1.00 0.00 C
|
| 112 |
+
ATOM 102 CZ PHE A 7 -0.267 -4.032 -2.251 1.00 0.00 C
|
| 113 |
+
ATOM 103 H PHE A 7 -3.518 1.802 -3.559 1.00 0.00 H
|
| 114 |
+
ATOM 104 HA PHE A 7 -3.549 -0.101 -1.441 1.00 0.00 H
|
| 115 |
+
ATOM 105 1HB PHE A 7 -3.498 -0.874 -3.724 1.00 0.00 H
|
| 116 |
+
ATOM 106 2HB PHE A 7 -2.013 0.002 -4.061 1.00 0.00 H
|
| 117 |
+
ATOM 107 HD1 PHE A 7 0.083 -0.997 -3.726 1.00 0.00 H
|
| 118 |
+
ATOM 108 HD2 PHE A 7 -3.418 -2.791 -2.047 1.00 0.00 H
|
| 119 |
+
ATOM 109 HE1 PHE A 7 1.409 -3.007 -3.128 1.00 0.00 H
|
| 120 |
+
ATOM 110 HE2 PHE A 7 -2.100 -4.808 -1.444 1.00 0.00 H
|
| 121 |
+
ATOM 111 HZ PHE A 7 0.311 -4.918 -1.990 1.00 0.00 H
|
| 122 |
+
ATOM 112 N LEU A 8 -0.711 1.424 -1.812 1.00 0.00 N
|
| 123 |
+
ATOM 113 CA LEU A 8 0.525 1.777 -1.122 1.00 0.00 C
|
| 124 |
+
ATOM 114 C LEU A 8 0.229 2.452 0.213 1.00 0.00 C
|
| 125 |
+
ATOM 115 O LEU A 8 0.909 2.194 1.208 1.00 0.00 O
|
| 126 |
+
ATOM 116 CB LEU A 8 1.381 2.700 -1.995 1.00 0.00 C
|
| 127 |
+
ATOM 117 CG LEU A 8 1.970 2.079 -3.262 1.00 0.00 C
|
| 128 |
+
ATOM 118 CD1 LEU A 8 2.811 3.106 -4.014 1.00 0.00 C
|
| 129 |
+
ATOM 119 CD2 LEU A 8 2.801 0.848 -2.919 1.00 0.00 C
|
| 130 |
+
ATOM 120 H LEU A 8 -0.900 1.827 -2.719 1.00 0.00 H
|
| 131 |
+
ATOM 121 HA LEU A 8 1.085 0.863 -0.927 1.00 0.00 H
|
| 132 |
+
ATOM 122 1HB LEU A 8 0.774 3.550 -2.301 1.00 0.00 H
|
| 133 |
+
ATOM 123 2HB LEU A 8 2.213 3.071 -1.397 1.00 0.00 H
|
| 134 |
+
ATOM 124 HG LEU A 8 1.162 1.784 -3.932 1.00 0.00 H
|
| 135 |
+
ATOM 125 1HD1 LEU A 8 3.224 2.650 -4.914 1.00 0.00 H
|
| 136 |
+
ATOM 126 2HD1 LEU A 8 2.186 3.955 -4.292 1.00 0.00 H
|
| 137 |
+
ATOM 127 3HD1 LEU A 8 3.624 3.448 -3.375 1.00 0.00 H
|
| 138 |
+
ATOM 128 1HD2 LEU A 8 3.211 0.419 -3.834 1.00 0.00 H
|
| 139 |
+
ATOM 129 2HD2 LEU A 8 3.617 1.133 -2.254 1.00 0.00 H
|
| 140 |
+
ATOM 130 3HD2 LEU A 8 2.170 0.110 -2.423 1.00 0.00 H
|
| 141 |
+
ATOM 131 N ASN A 9 -0.671 3.189 0.142 1.00 0.00 N
|
| 142 |
+
ATOM 132 CA ASN A 9 -1.053 3.872 1.374 1.00 0.00 C
|
| 143 |
+
ATOM 133 C ASN A 9 -1.683 2.909 2.376 1.00 0.00 C
|
| 144 |
+
ATOM 134 O ASN A 9 -1.510 3.065 3.586 1.00 0.00 O
|
| 145 |
+
ATOM 135 CB ASN A 9 -2.010 5.026 1.072 1.00 0.00 C
|
| 146 |
+
ATOM 136 CG ASN A 9 -1.299 6.246 0.521 1.00 0.00 C
|
| 147 |
+
ATOM 137 OD1 ASN A 9 -0.096 6.426 0.731 1.00 0.00 O
|
| 148 |
+
ATOM 138 ND2 ASN A 9 -2.036 7.093 -0.188 1.00 0.00 N
|
| 149 |
+
ATOM 139 H ASN A 9 -1.188 3.376 -0.705 1.00 0.00 H
|
| 150 |
+
ATOM 140 HA ASN A 9 -0.153 4.278 1.838 1.00 0.00 H
|
| 151 |
+
ATOM 141 1HB ASN A 9 -2.758 4.699 0.348 1.00 0.00 H
|
| 152 |
+
ATOM 142 2HB ASN A 9 -2.538 5.309 1.983 1.00 0.00 H
|
| 153 |
+
ATOM 143 1HD2 ASN A 9 -1.619 7.915 -0.576 1.00 0.00 H
|
| 154 |
+
ATOM 144 2HD2 ASN A 9 -3.007 6.909 -0.334 1.00 0.00 H
|
| 155 |
+
ATOM 145 N ALA A 10 -2.467 2.065 1.956 1.00 0.00 N
|
| 156 |
+
ATOM 146 CA ALA A 10 -3.156 1.097 2.806 1.00 0.00 C
|
| 157 |
+
ATOM 147 C ALA A 10 -2.164 0.144 3.467 1.00 0.00 C
|
| 158 |
+
ATOM 148 O ALA A 10 -2.417 -0.364 4.562 1.00 0.00 O
|
| 159 |
+
ATOM 149 CB ALA A 10 -4.183 0.312 1.994 1.00 0.00 C
|
| 160 |
+
ATOM 150 H ALA A 10 -2.635 2.052 0.960 1.00 0.00 H
|
| 161 |
+
ATOM 151 HA ALA A 10 -3.673 1.645 3.593 1.00 0.00 H
|
| 162 |
+
ATOM 152 1HB ALA A 10 -4.688 -0.405 2.642 1.00 0.00 H
|
| 163 |
+
ATOM 153 2HB ALA A 10 -4.917 1.000 1.573 1.00 0.00 H
|
| 164 |
+
ATOM 154 3HB ALA A 10 -3.680 -0.219 1.188 1.00 0.00 H
|
| 165 |
+
ATOM 155 N LEU A 11 -1.103 -0.230 2.780 1.00 0.00 N
|
| 166 |
+
ATOM 156 CA LEU A 11 -0.079 -1.042 3.429 1.00 0.00 C
|
| 167 |
+
ATOM 157 C LEU A 11 0.272 -0.478 4.802 1.00 0.00 C
|
| 168 |
+
ATOM 158 O LEU A 11 0.543 -1.235 5.737 1.00 0.00 O
|
| 169 |
+
ATOM 159 CB LEU A 11 1.177 -1.117 2.558 1.00 0.00 C
|
| 170 |
+
ATOM 160 CG LEU A 11 1.226 -2.251 1.533 1.00 0.00 C
|
| 171 |
+
ATOM 161 CD1 LEU A 11 2.345 -2.009 0.526 1.00 0.00 C
|
| 172 |
+
ATOM 162 CD2 LEU A 11 1.409 -3.595 2.231 1.00 0.00 C
|
| 173 |
+
ATOM 163 H LEU A 11 -0.982 0.033 1.812 1.00 0.00 H
|
| 174 |
+
ATOM 164 HA LEU A 11 -0.470 -2.050 3.563 1.00 0.00 H
|
| 175 |
+
ATOM 165 1HB LEU A 11 1.277 -0.181 2.011 1.00 0.00 H
|
| 176 |
+
ATOM 166 2HB LEU A 11 2.045 -1.229 3.208 1.00 0.00 H
|
| 177 |
+
ATOM 167 HG LEU A 11 0.294 -2.270 0.967 1.00 0.00 H
|
| 178 |
+
ATOM 168 1HD1 LEU A 11 2.367 -2.825 -0.197 1.00 0.00 H
|
| 179 |
+
ATOM 169 2HD1 LEU A 11 2.168 -1.068 0.005 1.00 0.00 H
|
| 180 |
+
ATOM 170 3HD1 LEU A 11 3.300 -1.962 1.048 1.00 0.00 H
|
| 181 |
+
ATOM 171 1HD2 LEU A 11 1.441 -4.391 1.486 1.00 0.00 H
|
| 182 |
+
ATOM 172 2HD2 LEU A 11 2.342 -3.588 2.795 1.00 0.00 H
|
| 183 |
+
ATOM 173 3HD2 LEU A 11 0.575 -3.768 2.911 1.00 0.00 H
|
| 184 |
+
ATOM 174 N ARG A 12 -0.162 0.638 5.119 1.00 0.00 N
|
| 185 |
+
ATOM 175 CA ARG A 12 0.074 1.265 6.416 1.00 0.00 C
|
| 186 |
+
ATOM 176 C ARG A 12 -1.196 1.274 7.259 1.00 0.00 C
|
| 187 |
+
ATOM 177 O ARG A 12 -1.145 1.047 8.470 1.00 0.00 O
|
| 188 |
+
ATOM 178 CB ARG A 12 0.593 2.693 6.236 1.00 0.00 C
|
| 189 |
+
ATOM 179 CG ARG A 12 0.853 3.423 7.544 1.00 0.00 C
|
| 190 |
+
ATOM 180 CD ARG A 12 1.399 4.825 7.309 1.00 0.00 C
|
| 191 |
+
ATOM 181 NE ARG A 12 1.582 5.550 8.563 1.00 0.00 N
|
| 192 |
+
ATOM 182 CZ ARG A 12 2.119 6.762 8.667 1.00 0.00 C
|
| 193 |
+
ATOM 183 NH1 ARG A 12 2.538 7.413 7.587 1.00 0.00 N
|
| 194 |
+
ATOM 184 NH2 ARG A 12 2.239 7.329 9.858 1.00 0.00 N
|
| 195 |
+
ATOM 185 H ARG A 12 -0.710 1.130 4.427 1.00 0.00 H
|
| 196 |
+
ATOM 186 HA ARG A 12 0.829 0.685 6.948 1.00 0.00 H
|
| 197 |
+
ATOM 187 1HB ARG A 12 1.522 2.673 5.668 1.00 0.00 H
|
| 198 |
+
ATOM 188 2HB ARG A 12 -0.129 3.273 5.661 1.00 0.00 H
|
| 199 |
+
ATOM 189 1HG ARG A 12 -0.078 3.508 8.105 1.00 0.00 H
|
| 200 |
+
ATOM 190 2HG ARG A 12 1.582 2.866 8.133 1.00 0.00 H
|
| 201 |
+
ATOM 191 1HD ARG A 12 2.364 4.760 6.807 1.00 0.00 H
|
| 202 |
+
ATOM 192 2HD ARG A 12 0.703 5.387 6.687 1.00 0.00 H
|
| 203 |
+
ATOM 193 HE ARG A 12 1.279 5.099 9.416 1.00 0.00 H
|
| 204 |
+
ATOM 194 1HH1 ARG A 12 2.450 6.988 6.675 1.00 0.00 H
|
| 205 |
+
ATOM 195 2HH1 ARG A 12 2.944 8.333 7.678 1.00 0.00 H
|
| 206 |
+
ATOM 196 1HH2 ARG A 12 1.923 6.840 10.685 1.00 0.00 H
|
| 207 |
+
ATOM 197 2HH2 ARG A 12 2.646 8.249 9.940 1.00 0.00 H
|
| 208 |
+
ATOM 198 N ASN A 13 -2.199 1.266 6.281 1.00 0.00 N
|
| 209 |
+
ATOM 199 CA ASN A 13 -3.406 1.459 7.078 1.00 0.00 C
|
| 210 |
+
ATOM 200 C ASN A 13 -4.369 0.285 6.931 1.00 0.00 C
|
| 211 |
+
ATOM 201 O ASN A 13 -5.345 0.180 7.676 1.00 0.00 O
|
| 212 |
+
ATOM 202 CB ASN A 13 -4.100 2.767 6.692 1.00 0.00 C
|
| 213 |
+
ATOM 203 CG ASN A 13 -3.244 3.987 6.970 1.00 0.00 C
|
| 214 |
+
ATOM 204 OD1 ASN A 13 -2.767 4.184 8.090 1.00 0.00 O
|
| 215 |
+
ATOM 205 ND2 ASN A 13 -3.041 4.814 5.950 1.00 0.00 N
|
| 216 |
+
ATOM 206 H ASN A 13 -2.281 1.171 5.279 1.00 0.00 H
|
| 217 |
+
ATOM 207 HA ASN A 13 -3.121 1.513 8.130 1.00 0.00 H
|
| 218 |
+
ATOM 208 1HB ASN A 13 -4.349 2.747 5.630 1.00 0.00 H
|
| 219 |
+
ATOM 209 2HB ASN A 13 -5.034 2.860 7.246 1.00 0.00 H
|
| 220 |
+
ATOM 210 1HD2 ASN A 13 -2.484 5.636 6.075 1.00 0.00 H
|
| 221 |
+
ATOM 211 2HD2 ASN A 13 -3.445 4.615 5.058 1.00 0.00 H
|
| 222 |
+
ATOM 212 N GLY A 14 -4.073 -0.634 6.003 1.00 0.00 N
|
| 223 |
+
ATOM 213 CA GLY A 14 -4.719 -1.934 5.908 1.00 0.00 C
|
| 224 |
+
ATOM 214 C GLY A 14 -5.971 -1.917 5.053 1.00 0.00 C
|
| 225 |
+
ATOM 215 O GLY A 14 -6.645 -2.940 4.909 1.00 0.00 O
|
| 226 |
+
ATOM 216 H GLY A 14 -3.354 -0.392 5.336 1.00 0.00 H
|
| 227 |
+
ATOM 217 1HA GLY A 14 -4.020 -2.658 5.489 1.00 0.00 H
|
| 228 |
+
ATOM 218 2HA GLY A 14 -4.983 -2.283 6.906 1.00 0.00 H
|
| 229 |
+
ATOM 219 N GLU A 15 -6.345 -0.919 4.214 1.00 0.00 N
|
| 230 |
+
ATOM 220 CA GLU A 15 -7.444 -0.974 3.255 1.00 0.00 C
|
| 231 |
+
ATOM 221 C GLU A 15 -7.031 -0.391 1.907 1.00 0.00 C
|
| 232 |
+
ATOM 222 O GLU A 15 -6.475 0.705 1.838 1.00 0.00 O
|
| 233 |
+
ATOM 223 CB GLU A 15 -8.668 -0.230 3.797 1.00 0.00 C
|
| 234 |
+
ATOM 224 CG GLU A 15 -9.265 -0.857 5.048 1.00 0.00 C
|
| 235 |
+
ATOM 225 CD GLU A 15 -10.470 -0.100 5.582 1.00 0.00 C
|
| 236 |
+
ATOM 226 OE1 GLU A 15 -11.027 -0.505 6.628 1.00 0.00 O
|
| 237 |
+
ATOM 227 OE2 GLU A 15 -10.862 0.905 4.949 1.00 0.00 O
|
| 238 |
+
ATOM 228 H GLU A 15 -5.794 -0.075 4.283 1.00 0.00 H
|
| 239 |
+
ATOM 229 HA GLU A 15 -7.714 -2.019 3.097 1.00 0.00 H
|
| 240 |
+
ATOM 230 1HB GLU A 15 -8.394 0.799 4.030 1.00 0.00 H
|
| 241 |
+
ATOM 231 2HB GLU A 15 -9.443 -0.197 3.031 1.00 0.00 H
|
| 242 |
+
ATOM 232 1HG GLU A 15 -9.568 -1.879 4.821 1.00 0.00 H
|
| 243 |
+
ATOM 233 2HG GLU A 15 -8.500 -0.898 5.822 1.00 0.00 H
|
| 244 |
+
TER
|
| 245 |
+
score 81.798
|
| 246 |
+
silent_score 81.798
|
| 247 |
+
time 0
|
| 248 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_101_73_0001.pdb
ADDED
|
@@ -0,0 +1,249 @@
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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 15 1.51
|
| 11 |
+
ATOM 1 N GLY A 1 2.385 1.873 -4.719 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLY A 1 3.534 1.061 -5.087 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLY A 1 3.334 -0.416 -4.809 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLY A 1 4.285 -1.198 -4.840 1.00 0.00 O
|
| 15 |
+
ATOM 5 H GLY A 1 1.827 2.295 -5.448 1.00 0.00 H
|
| 16 |
+
ATOM 6 1HA GLY A 1 3.746 1.191 -6.148 1.00 0.00 H
|
| 17 |
+
ATOM 7 2HA GLY A 1 4.411 1.403 -4.540 1.00 0.00 H
|
| 18 |
+
ATOM 8 N ALA A 2 2.039 -0.804 -4.527 1.00 0.00 N
|
| 19 |
+
ATOM 9 CA ALA A 2 1.626 -2.154 -4.150 1.00 0.00 C
|
| 20 |
+
ATOM 10 C ALA A 2 1.426 -3.031 -5.383 1.00 0.00 C
|
| 21 |
+
ATOM 11 O ALA A 2 1.364 -2.527 -6.507 1.00 0.00 O
|
| 22 |
+
ATOM 12 CB ALA A 2 0.345 -2.106 -3.321 1.00 0.00 C
|
| 23 |
+
ATOM 13 H ALA A 2 1.341 -0.077 -4.594 1.00 0.00 H
|
| 24 |
+
ATOM 14 HA ALA A 2 2.420 -2.595 -3.547 1.00 0.00 H
|
| 25 |
+
ATOM 15 1HB ALA A 2 0.050 -3.119 -3.048 1.00 0.00 H
|
| 26 |
+
ATOM 16 2HB ALA A 2 0.518 -1.522 -2.417 1.00 0.00 H
|
| 27 |
+
ATOM 17 3HB ALA A 2 -0.449 -1.643 -3.905 1.00 0.00 H
|
| 28 |
+
ATOM 18 N SER A 3 1.357 -4.358 -5.271 1.00 0.00 N
|
| 29 |
+
ATOM 19 CA SER A 3 1.108 -5.333 -6.328 1.00 0.00 C
|
| 30 |
+
ATOM 20 C SER A 3 -0.363 -5.350 -6.730 1.00 0.00 C
|
| 31 |
+
ATOM 21 O SER A 3 -1.233 -4.985 -5.937 1.00 0.00 O
|
| 32 |
+
ATOM 22 CB SER A 3 1.540 -6.730 -5.881 1.00 0.00 C
|
| 33 |
+
ATOM 23 OG SER A 3 1.307 -7.680 -6.907 1.00 0.00 O
|
| 34 |
+
ATOM 24 H SER A 3 1.500 -4.683 -4.325 1.00 0.00 H
|
| 35 |
+
ATOM 25 HA SER A 3 1.694 -5.051 -7.204 1.00 0.00 H
|
| 36 |
+
ATOM 26 1HB SER A 3 2.599 -6.718 -5.623 1.00 0.00 H
|
| 37 |
+
ATOM 27 2HB SER A 3 0.988 -7.012 -4.985 1.00 0.00 H
|
| 38 |
+
ATOM 28 HG SER A 3 0.927 -7.190 -7.640 1.00 0.00 H
|
| 39 |
+
ATOM 29 N TYR A 4 -0.671 -6.059 -7.986 1.00 0.00 N
|
| 40 |
+
ATOM 30 CA TYR A 4 -1.805 -5.854 -8.880 1.00 0.00 C
|
| 41 |
+
ATOM 31 C TYR A 4 -2.928 -6.837 -8.571 1.00 0.00 C
|
| 42 |
+
ATOM 32 O TYR A 4 -4.028 -6.724 -9.118 1.00 0.00 O
|
| 43 |
+
ATOM 33 CB TYR A 4 -1.370 -6.001 -10.342 1.00 0.00 C
|
| 44 |
+
ATOM 34 CG TYR A 4 -0.295 -5.026 -10.756 1.00 0.00 C
|
| 45 |
+
ATOM 35 CD1 TYR A 4 -0.590 -3.681 -10.965 1.00 0.00 C
|
| 46 |
+
ATOM 36 CD2 TYR A 4 1.018 -5.448 -10.940 1.00 0.00 C
|
| 47 |
+
ATOM 37 CE1 TYR A 4 0.397 -2.779 -11.349 1.00 0.00 C
|
| 48 |
+
ATOM 38 CE2 TYR A 4 2.013 -4.555 -11.323 1.00 0.00 C
|
| 49 |
+
ATOM 39 CZ TYR A 4 1.694 -3.225 -11.525 1.00 0.00 C
|
| 50 |
+
ATOM 40 OH TYR A 4 2.675 -2.337 -11.905 1.00 0.00 O
|
| 51 |
+
ATOM 41 H TYR A 4 0.015 -6.764 -8.215 1.00 0.00 H
|
| 52 |
+
ATOM 42 HA TYR A 4 -2.186 -4.843 -8.730 1.00 0.00 H
|
| 53 |
+
ATOM 43 1HB TYR A 4 -0.997 -7.012 -10.511 1.00 0.00 H
|
| 54 |
+
ATOM 44 2HB TYR A 4 -2.231 -5.856 -10.994 1.00 0.00 H
|
| 55 |
+
ATOM 45 HD1 TYR A 4 -1.609 -3.319 -10.828 1.00 0.00 H
|
| 56 |
+
ATOM 46 HD2 TYR A 4 1.281 -6.494 -10.785 1.00 0.00 H
|
| 57 |
+
ATOM 47 HE1 TYR A 4 0.145 -1.731 -11.507 1.00 0.00 H
|
| 58 |
+
ATOM 48 HE2 TYR A 4 3.036 -4.906 -11.463 1.00 0.00 H
|
| 59 |
+
ATOM 49 HH TYR A 4 3.512 -2.801 -11.984 1.00 0.00 H
|
| 60 |
+
ATOM 50 N LYS A 5 -2.823 -7.611 -7.665 1.00 0.00 N
|
| 61 |
+
ATOM 51 CA LYS A 5 -3.764 -8.727 -7.660 1.00 0.00 C
|
| 62 |
+
ATOM 52 C LYS A 5 -5.147 -8.277 -7.198 1.00 0.00 C
|
| 63 |
+
ATOM 53 O LYS A 5 -6.161 -8.685 -7.768 1.00 0.00 O
|
| 64 |
+
ATOM 54 CB LYS A 5 -3.254 -9.856 -6.764 1.00 0.00 C
|
| 65 |
+
ATOM 55 CG LYS A 5 -2.338 -10.843 -7.474 1.00 0.00 C
|
| 66 |
+
ATOM 56 CD LYS A 5 -1.951 -12.001 -6.562 1.00 0.00 C
|
| 67 |
+
ATOM 57 CE LYS A 5 -1.017 -12.978 -7.264 1.00 0.00 C
|
| 68 |
+
ATOM 58 NZ LYS A 5 -0.545 -14.053 -6.341 1.00 0.00 N
|
| 69 |
+
ATOM 59 H LYS A 5 -2.140 -7.540 -6.924 1.00 0.00 H
|
| 70 |
+
ATOM 60 HA LYS A 5 -3.857 -9.106 -8.678 1.00 0.00 H
|
| 71 |
+
ATOM 61 1HB LYS A 5 -2.707 -9.433 -5.921 1.00 0.00 H
|
| 72 |
+
ATOM 62 2HB LYS A 5 -4.101 -10.411 -6.360 1.00 0.00 H
|
| 73 |
+
ATOM 63 1HG LYS A 5 -2.844 -11.241 -8.354 1.00 0.00 H
|
| 74 |
+
ATOM 64 2HG LYS A 5 -1.433 -10.331 -7.798 1.00 0.00 H
|
| 75 |
+
ATOM 65 1HD LYS A 5 -1.453 -11.613 -5.672 1.00 0.00 H
|
| 76 |
+
ATOM 66 2HD LYS A 5 -2.849 -12.535 -6.251 1.00 0.00 H
|
| 77 |
+
ATOM 67 1HE LYS A 5 -1.536 -13.437 -8.104 1.00 0.00 H
|
| 78 |
+
ATOM 68 2HE LYS A 5 -0.151 -12.440 -7.650 1.00 0.00 H
|
| 79 |
+
ATOM 69 1HZ LYS A 5 0.071 -14.680 -6.840 1.00 0.00 H
|
| 80 |
+
ATOM 70 2HZ LYS A 5 -0.046 -13.638 -5.566 1.00 0.00 H
|
| 81 |
+
ATOM 71 3HZ LYS A 5 -1.339 -14.570 -5.991 1.00 0.00 H
|
| 82 |
+
ATOM 72 N GLU A 6 -5.337 -7.081 -6.803 1.00 0.00 N
|
| 83 |
+
ATOM 73 CA GLU A 6 -6.670 -6.694 -6.350 1.00 0.00 C
|
| 84 |
+
ATOM 74 C GLU A 6 -6.847 -5.179 -6.389 1.00 0.00 C
|
| 85 |
+
ATOM 75 O GLU A 6 -7.958 -4.674 -6.214 1.00 0.00 O
|
| 86 |
+
ATOM 76 CB GLU A 6 -6.931 -7.218 -4.936 1.00 0.00 C
|
| 87 |
+
ATOM 77 CG GLU A 6 -6.911 -8.736 -4.829 1.00 0.00 C
|
| 88 |
+
ATOM 78 CD GLU A 6 -7.620 -9.260 -3.590 1.00 0.00 C
|
| 89 |
+
ATOM 79 OE1 GLU A 6 -8.047 -10.437 -3.587 1.00 0.00 O
|
| 90 |
+
ATOM 80 OE2 GLU A 6 -7.751 -8.486 -2.615 1.00 0.00 O
|
| 91 |
+
ATOM 81 H GLU A 6 -4.596 -6.395 -6.794 1.00 0.00 H
|
| 92 |
+
ATOM 82 HA GLU A 6 -7.406 -7.133 -7.025 1.00 0.00 H
|
| 93 |
+
ATOM 83 1HB GLU A 6 -6.178 -6.819 -4.256 1.00 0.00 H
|
| 94 |
+
ATOM 84 2HB GLU A 6 -7.903 -6.866 -4.591 1.00 0.00 H
|
| 95 |
+
ATOM 85 1HG GLU A 6 -7.392 -9.158 -5.711 1.00 0.00 H
|
| 96 |
+
ATOM 86 2HG GLU A 6 -5.876 -9.075 -4.816 1.00 0.00 H
|
| 97 |
+
ATOM 87 N MET A 7 -6.122 -4.422 -6.910 1.00 0.00 N
|
| 98 |
+
ATOM 88 CA MET A 7 -6.177 -2.969 -6.781 1.00 0.00 C
|
| 99 |
+
ATOM 89 C MET A 7 -6.433 -2.312 -8.134 1.00 0.00 C
|
| 100 |
+
ATOM 90 O MET A 7 -6.142 -2.898 -9.178 1.00 0.00 O
|
| 101 |
+
ATOM 91 CB MET A 7 -4.878 -2.432 -6.177 1.00 0.00 C
|
| 102 |
+
ATOM 92 CG MET A 7 -4.613 -2.920 -4.762 1.00 0.00 C
|
| 103 |
+
ATOM 93 SD MET A 7 -3.442 -1.838 -3.853 1.00 0.00 S
|
| 104 |
+
ATOM 94 CE MET A 7 -1.906 -2.780 -4.065 1.00 0.00 C
|
| 105 |
+
ATOM 95 H MET A 7 -5.408 -4.838 -7.492 1.00 0.00 H
|
| 106 |
+
ATOM 96 HA MET A 7 -7.001 -2.712 -6.116 1.00 0.00 H
|
| 107 |
+
ATOM 97 1HB MET A 7 -4.037 -2.728 -6.802 1.00 0.00 H
|
| 108 |
+
ATOM 98 2HB MET A 7 -4.907 -1.342 -6.162 1.00 0.00 H
|
| 109 |
+
ATOM 99 1HG MET A 7 -5.551 -2.957 -4.209 1.00 0.00 H
|
| 110 |
+
ATOM 100 2HG MET A 7 -4.198 -3.927 -4.796 1.00 0.00 H
|
| 111 |
+
ATOM 101 1HE MET A 7 -1.087 -2.258 -3.569 1.00 0.00 H
|
| 112 |
+
ATOM 102 2HE MET A 7 -2.024 -3.772 -3.626 1.00 0.00 H
|
| 113 |
+
ATOM 103 3HE MET A 7 -1.683 -2.878 -5.128 1.00 0.00 H
|
| 114 |
+
ATOM 104 N THR A 8 -7.018 -1.216 -7.914 1.00 0.00 N
|
| 115 |
+
ATOM 105 CA THR A 8 -7.119 -0.434 -9.142 1.00 0.00 C
|
| 116 |
+
ATOM 106 C THR A 8 -5.778 0.209 -9.484 1.00 0.00 C
|
| 117 |
+
ATOM 107 O THR A 8 -4.913 0.352 -8.617 1.00 0.00 O
|
| 118 |
+
ATOM 108 CB THR A 8 -8.200 0.656 -9.022 1.00 0.00 C
|
| 119 |
+
ATOM 109 OG1 THR A 8 -7.756 1.661 -8.102 1.00 0.00 O
|
| 120 |
+
ATOM 110 CG2 THR A 8 -9.517 0.072 -8.524 1.00 0.00 C
|
| 121 |
+
ATOM 111 H THR A 8 -7.398 -0.838 -7.058 1.00 0.00 H
|
| 122 |
+
ATOM 112 HA THR A 8 -7.397 -1.103 -9.956 1.00 0.00 H
|
| 123 |
+
ATOM 113 HB THR A 8 -8.364 1.114 -9.997 1.00 0.00 H
|
| 124 |
+
ATOM 114 HG1 THR A 8 -6.886 1.427 -7.769 1.00 0.00 H
|
| 125 |
+
ATOM 115 1HG2 THR A 8 -10.261 0.865 -8.450 1.00 0.00 H
|
| 126 |
+
ATOM 116 2HG2 THR A 8 -9.865 -0.689 -9.223 1.00 0.00 H
|
| 127 |
+
ATOM 117 3HG2 THR A 8 -9.368 -0.378 -7.543 1.00 0.00 H
|
| 128 |
+
ATOM 118 N ARG A 9 -5.644 0.582 -10.850 1.00 0.00 N
|
| 129 |
+
ATOM 119 CA ARG A 9 -4.415 1.176 -11.365 1.00 0.00 C
|
| 130 |
+
ATOM 120 C ARG A 9 -4.068 2.457 -10.613 1.00 0.00 C
|
| 131 |
+
ATOM 121 O ARG A 9 -2.906 2.686 -10.271 1.00 0.00 O
|
| 132 |
+
ATOM 122 CB ARG A 9 -4.544 1.467 -12.862 1.00 0.00 C
|
| 133 |
+
ATOM 123 CG ARG A 9 -3.259 1.962 -13.506 1.00 0.00 C
|
| 134 |
+
ATOM 124 CD ARG A 9 -3.344 1.938 -15.026 1.00 0.00 C
|
| 135 |
+
ATOM 125 NE ARG A 9 -2.249 2.684 -15.639 1.00 0.00 N
|
| 136 |
+
ATOM 126 CZ ARG A 9 -1.830 2.523 -16.892 1.00 0.00 C
|
| 137 |
+
ATOM 127 NH1 ARG A 9 -2.410 1.635 -17.692 1.00 0.00 N
|
| 138 |
+
ATOM 128 NH2 ARG A 9 -0.824 3.254 -17.348 1.00 0.00 N
|
| 139 |
+
ATOM 129 H ARG A 9 -6.419 0.432 -11.480 1.00 0.00 H
|
| 140 |
+
ATOM 130 HA ARG A 9 -3.600 0.467 -11.218 1.00 0.00 H
|
| 141 |
+
ATOM 131 1HB ARG A 9 -4.858 0.563 -13.382 1.00 0.00 H
|
| 142 |
+
ATOM 132 2HB ARG A 9 -5.315 2.221 -13.021 1.00 0.00 H
|
| 143 |
+
ATOM 133 1HG ARG A 9 -3.065 2.987 -13.190 1.00 0.00 H
|
| 144 |
+
ATOM 134 2HG ARG A 9 -2.429 1.324 -13.199 1.00 0.00 H
|
| 145 |
+
ATOM 135 1HD ARG A 9 -3.296 0.908 -15.377 1.00 0.00 H
|
| 146 |
+
ATOM 136 2HD ARG A 9 -4.285 2.386 -15.345 1.00 0.00 H
|
| 147 |
+
ATOM 137 HE ARG A 9 -1.774 3.373 -15.071 1.00 0.00 H
|
| 148 |
+
ATOM 138 1HH1 ARG A 9 -3.177 1.073 -17.351 1.00 0.00 H
|
| 149 |
+
ATOM 139 2HH1 ARG A 9 -2.084 1.521 -18.641 1.00 0.00 H
|
| 150 |
+
ATOM 140 1HH2 ARG A 9 -0.377 3.931 -16.745 1.00 0.00 H
|
| 151 |
+
ATOM 141 2HH2 ARG A 9 -0.503 3.135 -18.297 1.00 0.00 H
|
| 152 |
+
ATOM 142 N ALA A 10 -5.045 3.322 -10.392 1.00 0.00 N
|
| 153 |
+
ATOM 143 CA ALA A 10 -4.826 4.590 -9.700 1.00 0.00 C
|
| 154 |
+
ATOM 144 C ALA A 10 -4.302 4.359 -8.286 1.00 0.00 C
|
| 155 |
+
ATOM 145 O ALA A 10 -3.435 5.096 -7.810 1.00 0.00 O
|
| 156 |
+
ATOM 146 CB ALA A 10 -6.118 5.403 -9.659 1.00 0.00 C
|
| 157 |
+
ATOM 147 H ALA A 10 -5.974 3.092 -10.716 1.00 0.00 H
|
| 158 |
+
ATOM 148 HA ALA A 10 -4.073 5.152 -10.253 1.00 0.00 H
|
| 159 |
+
ATOM 149 1HB ALA A 10 -5.939 6.345 -9.140 1.00 0.00 H
|
| 160 |
+
ATOM 150 2HB ALA A 10 -6.452 5.607 -10.676 1.00 0.00 H
|
| 161 |
+
ATOM 151 3HB ALA A 10 -6.886 4.839 -9.132 1.00 0.00 H
|
| 162 |
+
ATOM 152 N GLU A 11 -4.750 3.347 -7.717 1.00 0.00 N
|
| 163 |
+
ATOM 153 CA GLU A 11 -4.294 3.023 -6.368 1.00 0.00 C
|
| 164 |
+
ATOM 154 C GLU A 11 -2.870 2.475 -6.384 1.00 0.00 C
|
| 165 |
+
ATOM 155 O GLU A 11 -2.062 2.806 -5.514 1.00 0.00 O
|
| 166 |
+
ATOM 156 CB GLU A 11 -5.239 2.014 -5.709 1.00 0.00 C
|
| 167 |
+
ATOM 157 CG GLU A 11 -6.605 2.587 -5.362 1.00 0.00 C
|
| 168 |
+
ATOM 158 CD GLU A 11 -7.525 1.581 -4.689 1.00 0.00 C
|
| 169 |
+
ATOM 159 OE1 GLU A 11 -8.326 1.981 -3.815 1.00 0.00 O
|
| 170 |
+
ATOM 160 OE2 GLU A 11 -7.442 0.382 -5.039 1.00 0.00 O
|
| 171 |
+
ATOM 161 H GLU A 11 -5.423 2.743 -8.167 1.00 0.00 H
|
| 172 |
+
ATOM 162 HA GLU A 11 -4.293 3.938 -5.774 1.00 0.00 H
|
| 173 |
+
ATOM 163 1HB GLU A 11 -5.386 1.164 -6.376 1.00 0.00 H
|
| 174 |
+
ATOM 164 2HB GLU A 11 -4.786 1.636 -4.792 1.00 0.00 H
|
| 175 |
+
ATOM 165 1HG GLU A 11 -6.472 3.438 -4.695 1.00 0.00 H
|
| 176 |
+
ATOM 166 2HG GLU A 11 -7.079 2.947 -6.274 1.00 0.00 H
|
| 177 |
+
ATOM 167 N LEU A 12 -2.616 1.650 -7.310 1.00 0.00 N
|
| 178 |
+
ATOM 168 CA LEU A 12 -1.274 1.088 -7.420 1.00 0.00 C
|
| 179 |
+
ATOM 169 C LEU A 12 -0.237 2.190 -7.613 1.00 0.00 C
|
| 180 |
+
ATOM 170 O LEU A 12 0.858 2.124 -7.050 1.00 0.00 O
|
| 181 |
+
ATOM 171 CB LEU A 12 -1.202 0.095 -8.583 1.00 0.00 C
|
| 182 |
+
ATOM 172 CG LEU A 12 -1.885 -1.256 -8.364 1.00 0.00 C
|
| 183 |
+
ATOM 173 CD1 LEU A 12 -1.919 -2.050 -9.666 1.00 0.00 C
|
| 184 |
+
ATOM 174 CD2 LEU A 12 -1.175 -2.044 -7.269 1.00 0.00 C
|
| 185 |
+
ATOM 175 H LEU A 12 -3.322 1.371 -7.976 1.00 0.00 H
|
| 186 |
+
ATOM 176 HA LEU A 12 -1.044 0.559 -6.496 1.00 0.00 H
|
| 187 |
+
ATOM 177 1HB LEU A 12 -1.659 0.552 -9.459 1.00 0.00 H
|
| 188 |
+
ATOM 178 2HB LEU A 12 -0.154 -0.103 -8.807 1.00 0.00 H
|
| 189 |
+
ATOM 179 HG LEU A 12 -2.922 -1.096 -8.068 1.00 0.00 H
|
| 190 |
+
ATOM 180 1HD1 LEU A 12 -2.408 -3.009 -9.495 1.00 0.00 H
|
| 191 |
+
ATOM 181 2HD1 LEU A 12 -2.474 -1.490 -10.419 1.00 0.00 H
|
| 192 |
+
ATOM 182 3HD1 LEU A 12 -0.901 -2.219 -10.015 1.00 0.00 H
|
| 193 |
+
ATOM 183 1HD2 LEU A 12 -1.676 -3.002 -7.127 1.00 0.00 H
|
| 194 |
+
ATOM 184 2HD2 LEU A 12 -0.138 -2.216 -7.558 1.00 0.00 H
|
| 195 |
+
ATOM 185 3HD2 LEU A 12 -1.203 -1.478 -6.337 1.00 0.00 H
|
| 196 |
+
ATOM 186 N ASN A 13 -0.629 3.067 -8.414 1.00 0.00 N
|
| 197 |
+
ATOM 187 CA ASN A 13 0.294 4.162 -8.694 1.00 0.00 C
|
| 198 |
+
ATOM 188 C ASN A 13 0.581 4.987 -7.443 1.00 0.00 C
|
| 199 |
+
ATOM 189 O ASN A 13 1.704 5.454 -7.247 1.00 0.00 O
|
| 200 |
+
ATOM 190 CB ASN A 13 -0.257 5.057 -9.806 1.00 0.00 C
|
| 201 |
+
ATOM 191 CG ASN A 13 -0.093 4.446 -11.183 1.00 0.00 C
|
| 202 |
+
ATOM 192 OD1 ASN A 13 0.649 3.476 -11.361 1.00 0.00 O
|
| 203 |
+
ATOM 193 ND2 ASN A 13 -0.784 5.008 -12.168 1.00 0.00 N
|
| 204 |
+
ATOM 194 H ASN A 13 -1.532 3.056 -8.867 1.00 0.00 H
|
| 205 |
+
ATOM 195 HA ASN A 13 1.243 3.738 -9.026 1.00 0.00 H
|
| 206 |
+
ATOM 196 1HB ASN A 13 -1.317 5.246 -9.630 1.00 0.00 H
|
| 207 |
+
ATOM 197 2HB ASN A 13 0.255 6.019 -9.786 1.00 0.00 H
|
| 208 |
+
ATOM 198 1HD2 ASN A 13 -0.714 4.646 -13.098 1.00 0.00 H
|
| 209 |
+
ATOM 199 2HD2 ASN A 13 -1.374 5.793 -11.980 1.00 0.00 H
|
| 210 |
+
ATOM 200 N ARG A 14 -0.169 4.879 -6.566 1.00 0.00 N
|
| 211 |
+
ATOM 201 CA ARG A 14 -0.022 5.696 -5.366 1.00 0.00 C
|
| 212 |
+
ATOM 202 C ARG A 14 0.686 4.922 -4.260 1.00 0.00 C
|
| 213 |
+
ATOM 203 O ARG A 14 1.505 5.483 -3.529 1.00 0.00 O
|
| 214 |
+
ATOM 204 CB ARG A 14 -1.388 6.180 -4.875 1.00 0.00 C
|
| 215 |
+
ATOM 205 CG ARG A 14 -1.314 7.329 -3.881 1.00 0.00 C
|
| 216 |
+
ATOM 206 CD ARG A 14 -2.592 8.156 -3.879 1.00 0.00 C
|
| 217 |
+
ATOM 207 NE ARG A 14 -2.969 8.561 -2.528 1.00 0.00 N
|
| 218 |
+
ATOM 208 CZ ARG A 14 -3.179 9.817 -2.144 1.00 0.00 C
|
| 219 |
+
ATOM 209 NH1 ARG A 14 -3.053 10.820 -3.006 1.00 0.00 N
|
| 220 |
+
ATOM 210 NH2 ARG A 14 -3.519 10.074 -0.889 1.00 0.00 N
|
| 221 |
+
ATOM 211 H ARG A 14 -0.932 4.219 -6.622 1.00 0.00 H
|
| 222 |
+
ATOM 212 HA ARG A 14 0.587 6.566 -5.612 1.00 0.00 H
|
| 223 |
+
ATOM 213 1HB ARG A 14 -1.986 6.505 -5.725 1.00 0.00 H
|
| 224 |
+
ATOM 214 2HB ARG A 14 -1.917 5.354 -4.400 1.00 0.00 H
|
| 225 |
+
ATOM 215 1HG ARG A 14 -1.161 6.932 -2.877 1.00 0.00 H
|
| 226 |
+
ATOM 216 2HG ARG A 14 -0.482 7.984 -4.143 1.00 0.00 H
|
| 227 |
+
ATOM 217 1HD ARG A 14 -2.445 9.054 -4.478 1.00 0.00 H
|
| 228 |
+
ATOM 218 2HD ARG A 14 -3.406 7.568 -4.301 1.00 0.00 H
|
| 229 |
+
ATOM 219 HE ARG A 14 -3.079 7.835 -1.833 1.00 0.00 H
|
| 230 |
+
ATOM 220 1HH1 ARG A 14 -2.795 10.633 -3.965 1.00 0.00 H
|
| 231 |
+
ATOM 221 2HH1 ARG A 14 -3.215 11.769 -2.703 1.00 0.00 H
|
| 232 |
+
ATOM 222 1HH2 ARG A 14 -3.618 9.317 -0.227 1.00 0.00 H
|
| 233 |
+
ATOM 223 2HH2 ARG A 14 -3.679 11.026 -0.594 1.00 0.00 H
|
| 234 |
+
ATOM 224 N SER A 15 0.480 3.645 -4.153 1.00 0.00 N
|
| 235 |
+
ATOM 225 CA SER A 15 0.885 2.902 -2.964 1.00 0.00 C
|
| 236 |
+
ATOM 226 C SER A 15 2.103 2.030 -3.247 1.00 0.00 C
|
| 237 |
+
ATOM 227 O SER A 15 2.750 1.533 -2.325 1.00 0.00 O
|
| 238 |
+
ATOM 228 CB SER A 15 -0.267 2.035 -2.455 1.00 0.00 C
|
| 239 |
+
ATOM 229 OG SER A 15 -0.359 0.833 -3.201 1.00 0.00 O
|
| 240 |
+
ATOM 230 H SER A 15 0.028 3.153 -4.911 1.00 0.00 H
|
| 241 |
+
ATOM 231 HA SER A 15 1.154 3.616 -2.185 1.00 0.00 H
|
| 242 |
+
ATOM 232 1HB SER A 15 -0.111 1.804 -1.402 1.00 0.00 H
|
| 243 |
+
ATOM 233 2HB SER A 15 -1.201 2.589 -2.533 1.00 0.00 H
|
| 244 |
+
ATOM 234 HG SER A 15 0.345 0.872 -3.853 1.00 0.00 H
|
| 245 |
+
TER
|
| 246 |
+
score 248.446
|
| 247 |
+
silent_score 248.446
|
| 248 |
+
time 0
|
| 249 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_102_10_0001.pdb
ADDED
|
@@ -0,0 +1,264 @@
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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 SER A 15 1.40
|
| 11 |
+
ATOM 1 N GLU A 1 9.986 0.771 0.981 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLU A 1 9.962 2.222 1.136 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLU A 1 9.027 2.870 0.119 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLU A 1 8.103 3.596 0.485 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB GLU A 1 11.372 2.801 0.998 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG GLU A 1 11.656 3.959 1.945 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD GLU A 1 13.127 4.341 2.000 1.00 0.00 C
|
| 18 |
+
ATOM 8 OE1 GLU A 1 13.494 5.225 2.807 1.00 0.00 O
|
| 19 |
+
ATOM 9 OE2 GLU A 1 13.918 3.753 1.229 1.00 0.00 O
|
| 20 |
+
ATOM 10 H GLU A 1 10.861 0.313 0.768 1.00 0.00 H
|
| 21 |
+
ATOM 11 HA GLU A 1 9.585 2.457 2.132 1.00 0.00 H
|
| 22 |
+
ATOM 12 1HB GLU A 1 12.107 2.018 1.187 1.00 0.00 H
|
| 23 |
+
ATOM 13 2HB GLU A 1 11.523 3.152 -0.023 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HG GLU A 1 11.082 4.827 1.623 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HG GLU A 1 11.321 3.687 2.945 1.00 0.00 H
|
| 26 |
+
ATOM 16 N TRP A 2 9.399 2.504 -1.205 1.00 0.00 N
|
| 27 |
+
ATOM 17 CA TRP A 2 8.450 3.033 -2.179 1.00 0.00 C
|
| 28 |
+
ATOM 18 C TRP A 2 7.039 2.529 -1.893 1.00 0.00 C
|
| 29 |
+
ATOM 19 O TRP A 2 6.077 3.299 -1.939 1.00 0.00 O
|
| 30 |
+
ATOM 20 CB TRP A 2 8.865 2.645 -3.601 1.00 0.00 C
|
| 31 |
+
ATOM 21 CG TRP A 2 7.793 2.855 -4.627 1.00 0.00 C
|
| 32 |
+
ATOM 22 CD1 TRP A 2 7.501 4.015 -5.288 1.00 0.00 C
|
| 33 |
+
ATOM 23 CD2 TRP A 2 6.866 1.876 -5.106 1.00 0.00 C
|
| 34 |
+
ATOM 24 NE1 TRP A 2 6.448 3.816 -6.151 1.00 0.00 N
|
| 35 |
+
ATOM 25 CE2 TRP A 2 6.040 2.513 -6.058 1.00 0.00 C
|
| 36 |
+
ATOM 26 CE3 TRP A 2 6.654 0.520 -4.823 1.00 0.00 C
|
| 37 |
+
ATOM 27 CZ2 TRP A 2 5.017 1.839 -6.730 1.00 0.00 C
|
| 38 |
+
ATOM 28 CZ3 TRP A 2 5.636 -0.149 -5.492 1.00 0.00 C
|
| 39 |
+
ATOM 29 CH2 TRP A 2 4.831 0.513 -6.434 1.00 0.00 C
|
| 40 |
+
ATOM 30 H TRP A 2 10.186 1.960 -1.530 1.00 0.00 H
|
| 41 |
+
ATOM 31 HA TRP A 2 8.446 4.120 -2.103 1.00 0.00 H
|
| 42 |
+
ATOM 32 1HB TRP A 2 9.737 3.229 -3.898 1.00 0.00 H
|
| 43 |
+
ATOM 33 2HB TRP A 2 9.152 1.594 -3.622 1.00 0.00 H
|
| 44 |
+
ATOM 34 HD1 TRP A 2 8.026 4.959 -5.151 1.00 0.00 H
|
| 45 |
+
ATOM 35 HE1 TRP A 2 6.041 4.516 -6.754 1.00 0.00 H
|
| 46 |
+
ATOM 36 HE3 TRP A 2 7.276 0.001 -4.095 1.00 0.00 H
|
| 47 |
+
ATOM 37 HZ2 TRP A 2 4.383 2.334 -7.466 1.00 0.00 H
|
| 48 |
+
ATOM 38 HZ3 TRP A 2 5.477 -1.204 -5.266 1.00 0.00 H
|
| 49 |
+
ATOM 39 HH2 TRP A 2 4.041 -0.043 -6.939 1.00 0.00 H
|
| 50 |
+
ATOM 40 N TYR A 3 7.047 1.394 -1.514 1.00 0.00 N
|
| 51 |
+
ATOM 41 CA TYR A 3 5.793 0.708 -1.223 1.00 0.00 C
|
| 52 |
+
ATOM 42 C TYR A 3 5.179 1.219 0.075 1.00 0.00 C
|
| 53 |
+
ATOM 43 O TYR A 3 3.956 1.225 0.230 1.00 0.00 O
|
| 54 |
+
ATOM 44 CB TYR A 3 6.016 -0.805 -1.135 1.00 0.00 C
|
| 55 |
+
ATOM 45 CG TYR A 3 4.738 -1.608 -1.138 1.00 0.00 C
|
| 56 |
+
ATOM 46 CD1 TYR A 3 4.370 -2.373 -0.034 1.00 0.00 C
|
| 57 |
+
ATOM 47 CD2 TYR A 3 3.897 -1.605 -2.246 1.00 0.00 C
|
| 58 |
+
ATOM 48 CE1 TYR A 3 3.195 -3.117 -0.033 1.00 0.00 C
|
| 59 |
+
ATOM 49 CE2 TYR A 3 2.719 -2.345 -2.257 1.00 0.00 C
|
| 60 |
+
ATOM 50 CZ TYR A 3 2.377 -3.096 -1.147 1.00 0.00 C
|
| 61 |
+
ATOM 51 OH TYR A 3 1.212 -3.830 -1.152 1.00 0.00 O
|
| 62 |
+
ATOM 52 H TYR A 3 7.919 0.899 -1.391 1.00 0.00 H
|
| 63 |
+
ATOM 53 HA TYR A 3 5.092 0.910 -2.033 1.00 0.00 H
|
| 64 |
+
ATOM 54 1HB TYR A 3 6.627 -1.133 -1.977 1.00 0.00 H
|
| 65 |
+
ATOM 55 2HB TYR A 3 6.564 -1.039 -0.223 1.00 0.00 H
|
| 66 |
+
ATOM 56 HD1 TYR A 3 5.007 -2.396 0.850 1.00 0.00 H
|
| 67 |
+
ATOM 57 HD2 TYR A 3 4.157 -1.017 -3.126 1.00 0.00 H
|
| 68 |
+
ATOM 58 HE1 TYR A 3 2.926 -3.709 0.841 1.00 0.00 H
|
| 69 |
+
ATOM 59 HE2 TYR A 3 2.074 -2.331 -3.136 1.00 0.00 H
|
| 70 |
+
ATOM 60 HH TYR A 3 0.763 -3.709 -1.992 1.00 0.00 H
|
| 71 |
+
ATOM 61 N ASN A 4 5.828 1.913 0.874 1.00 0.00 N
|
| 72 |
+
ATOM 62 CA ASN A 4 5.346 2.445 2.144 1.00 0.00 C
|
| 73 |
+
ATOM 63 C ASN A 4 4.352 3.584 1.934 1.00 0.00 C
|
| 74 |
+
ATOM 64 O ASN A 4 3.332 3.659 2.622 1.00 0.00 O
|
| 75 |
+
ATOM 65 CB ASN A 4 6.517 2.916 3.009 1.00 0.00 C
|
| 76 |
+
ATOM 66 CG ASN A 4 7.266 1.766 3.654 1.00 0.00 C
|
| 77 |
+
ATOM 67 OD1 ASN A 4 6.727 0.667 3.807 1.00 0.00 O
|
| 78 |
+
ATOM 68 ND2 ASN A 4 8.514 2.011 4.036 1.00 0.00 N
|
| 79 |
+
ATOM 69 H ASN A 4 6.776 2.109 0.587 1.00 0.00 H
|
| 80 |
+
ATOM 70 HA ASN A 4 4.819 1.650 2.675 1.00 0.00 H
|
| 81 |
+
ATOM 71 1HB ASN A 4 7.214 3.490 2.397 1.00 0.00 H
|
| 82 |
+
ATOM 72 2HB ASN A 4 6.148 3.578 3.792 1.00 0.00 H
|
| 83 |
+
ATOM 73 1HD2 ASN A 4 9.056 1.289 4.467 1.00 0.00 H
|
| 84 |
+
ATOM 74 2HD2 ASN A 4 8.912 2.917 3.893 1.00 0.00 H
|
| 85 |
+
ATOM 75 N GLU A 5 4.710 4.495 0.998 1.00 0.00 N
|
| 86 |
+
ATOM 76 CA GLU A 5 3.781 5.582 0.707 1.00 0.00 C
|
| 87 |
+
ATOM 77 C GLU A 5 2.445 5.045 0.201 1.00 0.00 C
|
| 88 |
+
ATOM 78 O GLU A 5 1.383 5.499 0.634 1.00 0.00 O
|
| 89 |
+
ATOM 79 CB GLU A 5 4.384 6.545 -0.319 1.00 0.00 C
|
| 90 |
+
ATOM 80 CG GLU A 5 3.705 7.906 -0.358 1.00 0.00 C
|
| 91 |
+
ATOM 81 CD GLU A 5 4.683 9.067 -0.272 1.00 0.00 C
|
| 92 |
+
ATOM 82 OE1 GLU A 5 4.236 10.231 -0.164 1.00 0.00 O
|
| 93 |
+
ATOM 83 OE2 GLU A 5 5.907 8.810 -0.314 1.00 0.00 O
|
| 94 |
+
ATOM 84 H GLU A 5 5.587 4.451 0.499 1.00 0.00 H
|
| 95 |
+
ATOM 85 HA GLU A 5 3.591 6.131 1.630 1.00 0.00 H
|
| 96 |
+
ATOM 86 1HB GLU A 5 5.440 6.698 -0.097 1.00 0.00 H
|
| 97 |
+
ATOM 87 2HB GLU A 5 4.319 6.104 -1.314 1.00 0.00 H
|
| 98 |
+
ATOM 88 1HG GLU A 5 3.142 7.993 -1.287 1.00 0.00 H
|
| 99 |
+
ATOM 89 2HG GLU A 5 3.000 7.973 0.470 1.00 0.00 H
|
| 100 |
+
ATOM 90 N TRP A 6 2.415 4.332 -0.688 1.00 0.00 N
|
| 101 |
+
ATOM 91 CA TRP A 6 1.211 3.707 -1.225 1.00 0.00 C
|
| 102 |
+
ATOM 92 C TRP A 6 0.413 3.024 -0.120 1.00 0.00 C
|
| 103 |
+
ATOM 93 O TRP A 6 -0.797 3.231 -0.001 1.00 0.00 O
|
| 104 |
+
ATOM 94 CB TRP A 6 1.571 2.693 -2.314 1.00 0.00 C
|
| 105 |
+
ATOM 95 CG TRP A 6 0.383 2.052 -2.966 1.00 0.00 C
|
| 106 |
+
ATOM 96 CD1 TRP A 6 -0.303 2.506 -4.058 1.00 0.00 C
|
| 107 |
+
ATOM 97 CD2 TRP A 6 -0.262 0.840 -2.563 1.00 0.00 C
|
| 108 |
+
ATOM 98 NE1 TRP A 6 -1.336 1.649 -4.358 1.00 0.00 N
|
| 109 |
+
ATOM 99 CE2 TRP A 6 -1.333 0.619 -3.457 1.00 0.00 C
|
| 110 |
+
ATOM 100 CE3 TRP A 6 -0.037 -0.082 -1.532 1.00 0.00 C
|
| 111 |
+
ATOM 101 CZ2 TRP A 6 -2.179 -0.488 -3.350 1.00 0.00 C
|
| 112 |
+
ATOM 102 CZ3 TRP A 6 -0.880 -1.183 -1.427 1.00 0.00 C
|
| 113 |
+
ATOM 103 CH2 TRP A 6 -1.937 -1.374 -2.332 1.00 0.00 C
|
| 114 |
+
ATOM 104 H TRP A 6 3.306 4.134 -1.120 1.00 0.00 H
|
| 115 |
+
ATOM 105 HA TRP A 6 0.586 4.483 -1.666 1.00 0.00 H
|
| 116 |
+
ATOM 106 1HB TRP A 6 2.158 3.185 -3.089 1.00 0.00 H
|
| 117 |
+
ATOM 107 2HB TRP A 6 2.189 1.904 -1.886 1.00 0.00 H
|
| 118 |
+
ATOM 108 HD1 TRP A 6 -0.066 3.414 -4.609 1.00 0.00 H
|
| 119 |
+
ATOM 109 HE1 TRP A 6 -1.991 1.761 -5.118 1.00 0.00 H
|
| 120 |
+
ATOM 110 HE3 TRP A 6 0.783 0.060 -0.829 1.00 0.00 H
|
| 121 |
+
ATOM 111 HZ2 TRP A 6 -3.004 -0.656 -4.043 1.00 0.00 H
|
| 122 |
+
ATOM 112 HZ3 TRP A 6 -0.700 -1.896 -0.622 1.00 0.00 H
|
| 123 |
+
ATOM 113 HH2 TRP A 6 -2.579 -2.248 -2.219 1.00 0.00 H
|
| 124 |
+
ATOM 114 N ARG A 7 0.980 2.396 0.704 1.00 0.00 N
|
| 125 |
+
ATOM 115 CA ARG A 7 0.243 1.635 1.707 1.00 0.00 C
|
| 126 |
+
ATOM 116 C ARG A 7 -0.334 2.556 2.778 1.00 0.00 C
|
| 127 |
+
ATOM 117 O ARG A 7 -1.371 2.252 3.372 1.00 0.00 O
|
| 128 |
+
ATOM 118 CB ARG A 7 1.144 0.581 2.353 1.00 0.00 C
|
| 129 |
+
ATOM 119 CG ARG A 7 2.156 1.153 3.333 1.00 0.00 C
|
| 130 |
+
ATOM 120 CD ARG A 7 3.131 0.090 3.821 1.00 0.00 C
|
| 131 |
+
ATOM 121 NE ARG A 7 2.720 -0.469 5.106 1.00 0.00 N
|
| 132 |
+
ATOM 122 CZ ARG A 7 2.186 -1.676 5.270 1.00 0.00 C
|
| 133 |
+
ATOM 123 NH1 ARG A 7 1.986 -2.478 4.230 1.00 0.00 N
|
| 134 |
+
ATOM 124 NH2 ARG A 7 1.848 -2.086 6.485 1.00 0.00 N
|
| 135 |
+
ATOM 125 H ARG A 7 1.990 2.382 0.720 1.00 0.00 H
|
| 136 |
+
ATOM 126 HA ARG A 7 -0.587 1.128 1.215 1.00 0.00 H
|
| 137 |
+
ATOM 127 1HB ARG A 7 0.531 -0.145 2.884 1.00 0.00 H
|
| 138 |
+
ATOM 128 2HB ARG A 7 1.689 0.044 1.577 1.00 0.00 H
|
| 139 |
+
ATOM 129 1HG ARG A 7 2.727 1.944 2.846 1.00 0.00 H
|
| 140 |
+
ATOM 130 2HG ARG A 7 1.634 1.562 4.198 1.00 0.00 H
|
| 141 |
+
ATOM 131 1HD ARG A 7 3.179 -0.720 3.094 1.00 0.00 H
|
| 142 |
+
ATOM 132 2HD ARG A 7 4.120 0.531 3.939 1.00 0.00 H
|
| 143 |
+
ATOM 133 HE ARG A 7 2.851 0.102 5.930 1.00 0.00 H
|
| 144 |
+
ATOM 134 1HH1 ARG A 7 2.240 -2.173 3.301 1.00 0.00 H
|
| 145 |
+
ATOM 135 2HH1 ARG A 7 1.580 -3.392 4.368 1.00 0.00 H
|
| 146 |
+
ATOM 136 1HH2 ARG A 7 1.997 -1.482 7.282 1.00 0.00 H
|
| 147 |
+
ATOM 137 2HH2 ARG A 7 1.443 -3.001 6.614 1.00 0.00 H
|
| 148 |
+
ATOM 138 N ARG A 8 0.393 3.384 3.177 1.00 0.00 N
|
| 149 |
+
ATOM 139 CA ARG A 8 -0.172 4.378 4.084 1.00 0.00 C
|
| 150 |
+
ATOM 140 C ARG A 8 -1.575 4.785 3.646 1.00 0.00 C
|
| 151 |
+
ATOM 141 O ARG A 8 -2.496 4.833 4.464 1.00 0.00 O
|
| 152 |
+
ATOM 142 CB ARG A 8 0.731 5.611 4.160 1.00 0.00 C
|
| 153 |
+
ATOM 143 CG ARG A 8 0.277 6.645 5.179 1.00 0.00 C
|
| 154 |
+
ATOM 144 CD ARG A 8 1.130 7.905 5.122 1.00 0.00 C
|
| 155 |
+
ATOM 145 NE ARG A 8 1.120 8.503 3.790 1.00 0.00 N
|
| 156 |
+
ATOM 146 CZ ARG A 8 0.423 9.584 3.450 1.00 0.00 C
|
| 157 |
+
ATOM 147 NH1 ARG A 8 -0.337 10.209 4.342 1.00 0.00 N
|
| 158 |
+
ATOM 148 NH2 ARG A 8 0.486 10.044 2.209 1.00 0.00 N
|
| 159 |
+
ATOM 149 H ARG A 8 1.371 3.443 2.930 1.00 0.00 H
|
| 160 |
+
ATOM 150 HA ARG A 8 -0.244 3.937 5.079 1.00 0.00 H
|
| 161 |
+
ATOM 151 1HB ARG A 8 1.744 5.304 4.416 1.00 0.00 H
|
| 162 |
+
ATOM 152 2HB ARG A 8 0.772 6.093 3.183 1.00 0.00 H
|
| 163 |
+
ATOM 153 1HG ARG A 8 -0.758 6.923 4.979 1.00 0.00 H
|
| 164 |
+
ATOM 154 2HG ARG A 8 0.353 6.225 6.183 1.00 0.00 H
|
| 165 |
+
ATOM 155 1HD ARG A 8 0.744 8.638 5.830 1.00 0.00 H
|
| 166 |
+
ATOM 156 2HD ARG A 8 2.159 7.659 5.380 1.00 0.00 H
|
| 167 |
+
ATOM 157 HE ARG A 8 1.683 8.064 3.074 1.00 0.00 H
|
| 168 |
+
ATOM 158 1HH1 ARG A 8 -0.390 9.864 5.290 1.00 0.00 H
|
| 169 |
+
ATOM 159 2HH1 ARG A 8 -0.862 11.029 4.072 1.00 0.00 H
|
| 170 |
+
ATOM 160 1HH2 ARG A 8 1.062 9.574 1.524 1.00 0.00 H
|
| 171 |
+
ATOM 161 2HH2 ARG A 8 -0.041 10.864 1.947 1.00 0.00 H
|
| 172 |
+
ATOM 162 N MET A 9 -1.585 4.878 2.394 1.00 0.00 N
|
| 173 |
+
ATOM 163 CA MET A 9 -2.892 5.272 1.877 1.00 0.00 C
|
| 174 |
+
ATOM 164 C MET A 9 -3.861 4.095 1.893 1.00 0.00 C
|
| 175 |
+
ATOM 165 O MET A 9 -5.066 4.279 2.075 1.00 0.00 O
|
| 176 |
+
ATOM 166 CB MET A 9 -2.764 5.825 0.456 1.00 0.00 C
|
| 177 |
+
ATOM 167 CG MET A 9 -2.006 7.140 0.376 1.00 0.00 C
|
| 178 |
+
ATOM 168 SD MET A 9 -2.033 7.865 -1.309 1.00 0.00 S
|
| 179 |
+
ATOM 169 CE MET A 9 -0.671 6.944 -2.076 1.00 0.00 C
|
| 180 |
+
ATOM 170 H MET A 9 -0.827 4.718 1.746 1.00 0.00 H
|
| 181 |
+
ATOM 171 HA MET A 9 -3.296 6.054 2.519 1.00 0.00 H
|
| 182 |
+
ATOM 172 1HB MET A 9 -2.251 5.098 -0.172 1.00 0.00 H
|
| 183 |
+
ATOM 173 2HB MET A 9 -3.758 5.979 0.034 1.00 0.00 H
|
| 184 |
+
ATOM 174 1HG MET A 9 -2.447 7.856 1.068 1.00 0.00 H
|
| 185 |
+
ATOM 175 2HG MET A 9 -0.968 6.980 0.667 1.00 0.00 H
|
| 186 |
+
ATOM 176 1HE MET A 9 -0.552 7.265 -3.111 1.00 0.00 H
|
| 187 |
+
ATOM 177 2HE MET A 9 0.252 7.135 -1.527 1.00 0.00 H
|
| 188 |
+
ATOM 178 3HE MET A 9 -0.894 5.877 -2.051 1.00 0.00 H
|
| 189 |
+
ATOM 179 N HIS A 10 -3.270 2.862 2.010 1.00 0.00 N
|
| 190 |
+
ATOM 180 CA HIS A 10 -4.112 1.675 1.913 1.00 0.00 C
|
| 191 |
+
ATOM 181 C HIS A 10 -4.075 0.866 3.205 1.00 0.00 C
|
| 192 |
+
ATOM 182 O HIS A 10 -4.961 0.046 3.454 1.00 0.00 O
|
| 193 |
+
ATOM 183 CB HIS A 10 -3.674 0.803 0.735 1.00 0.00 C
|
| 194 |
+
ATOM 184 CG HIS A 10 -4.079 1.347 -0.598 1.00 0.00 C
|
| 195 |
+
ATOM 185 ND1 HIS A 10 -5.331 1.142 -1.136 1.00 0.00 N
|
| 196 |
+
ATOM 186 CD2 HIS A 10 -3.395 2.092 -1.499 1.00 0.00 C
|
| 197 |
+
ATOM 187 CE1 HIS A 10 -5.399 1.739 -2.315 1.00 0.00 C
|
| 198 |
+
ATOM 188 NE2 HIS A 10 -4.238 2.322 -2.558 1.00 0.00 N
|
| 199 |
+
ATOM 189 H HIS A 10 -2.277 2.750 2.160 1.00 0.00 H
|
| 200 |
+
ATOM 190 HA HIS A 10 -5.146 1.975 1.747 1.00 0.00 H
|
| 201 |
+
ATOM 191 1HB HIS A 10 -2.589 0.696 0.745 1.00 0.00 H
|
| 202 |
+
ATOM 192 2HB HIS A 10 -4.102 -0.194 0.841 1.00 0.00 H
|
| 203 |
+
ATOM 193 HD2 HIS A 10 -2.367 2.443 -1.402 1.00 0.00 H
|
| 204 |
+
ATOM 194 HE1 HIS A 10 -6.266 1.749 -2.975 1.00 0.00 H
|
| 205 |
+
ATOM 195 HE2 HIS A 10 -4.005 2.851 -3.386 1.00 0.00 H
|
| 206 |
+
ATOM 196 N GLY A 11 -3.013 1.031 4.149 1.00 0.00 N
|
| 207 |
+
ATOM 197 CA GLY A 11 -2.975 0.346 5.431 1.00 0.00 C
|
| 208 |
+
ATOM 198 C GLY A 11 -2.363 -1.040 5.349 1.00 0.00 C
|
| 209 |
+
ATOM 199 O GLY A 11 -2.777 -1.951 6.069 1.00 0.00 O
|
| 210 |
+
ATOM 200 H GLY A 11 -2.259 1.656 3.902 1.00 0.00 H
|
| 211 |
+
ATOM 201 1HA GLY A 11 -2.402 0.939 6.144 1.00 0.00 H
|
| 212 |
+
ATOM 202 2HA GLY A 11 -3.986 0.258 5.826 1.00 0.00 H
|
| 213 |
+
ATOM 203 N VAL A 12 -1.288 -1.247 4.483 1.00 0.00 N
|
| 214 |
+
ATOM 204 CA VAL A 12 -0.658 -2.558 4.366 1.00 0.00 C
|
| 215 |
+
ATOM 205 C VAL A 12 0.856 -2.419 4.511 1.00 0.00 C
|
| 216 |
+
ATOM 206 O VAL A 12 1.432 -1.401 4.119 1.00 0.00 O
|
| 217 |
+
ATOM 207 CB VAL A 12 -1.005 -3.236 3.022 1.00 0.00 C
|
| 218 |
+
ATOM 208 CG1 VAL A 12 -2.433 -3.777 3.042 1.00 0.00 C
|
| 219 |
+
ATOM 209 CG2 VAL A 12 -0.818 -2.255 1.866 1.00 0.00 C
|
| 220 |
+
ATOM 210 H VAL A 12 -0.937 -0.481 3.926 1.00 0.00 H
|
| 221 |
+
ATOM 211 HA VAL A 12 -1.028 -3.193 5.172 1.00 0.00 H
|
| 222 |
+
ATOM 212 HB VAL A 12 -0.346 -4.092 2.877 1.00 0.00 H
|
| 223 |
+
ATOM 213 1HG1 VAL A 12 -2.656 -4.251 2.086 1.00 0.00 H
|
| 224 |
+
ATOM 214 2HG1 VAL A 12 -2.533 -4.511 3.842 1.00 0.00 H
|
| 225 |
+
ATOM 215 3HG1 VAL A 12 -3.130 -2.957 3.211 1.00 0.00 H
|
| 226 |
+
ATOM 216 1HG2 VAL A 12 -1.066 -2.748 0.927 1.00 0.00 H
|
| 227 |
+
ATOM 217 2HG2 VAL A 12 -1.473 -1.395 2.009 1.00 0.00 H
|
| 228 |
+
ATOM 218 3HG2 VAL A 12 0.219 -1.920 1.837 1.00 0.00 H
|
| 229 |
+
ATOM 219 N ALA A 13 1.632 -3.343 5.254 1.00 0.00 N
|
| 230 |
+
ATOM 220 CA ALA A 13 3.069 -3.355 5.519 1.00 0.00 C
|
| 231 |
+
ATOM 221 C ALA A 13 3.860 -3.634 4.244 1.00 0.00 C
|
| 232 |
+
ATOM 222 O ALA A 13 3.463 -4.472 3.431 1.00 0.00 O
|
| 233 |
+
ATOM 223 CB ALA A 13 3.404 -4.393 6.588 1.00 0.00 C
|
| 234 |
+
ATOM 224 H ALA A 13 1.056 -4.081 5.633 1.00 0.00 H
|
| 235 |
+
ATOM 225 HA ALA A 13 3.354 -2.368 5.884 1.00 0.00 H
|
| 236 |
+
ATOM 226 1HB ALA A 13 4.478 -4.390 6.774 1.00 0.00 H
|
| 237 |
+
ATOM 227 2HB ALA A 13 2.875 -4.150 7.510 1.00 0.00 H
|
| 238 |
+
ATOM 228 3HB ALA A 13 3.099 -5.380 6.245 1.00 0.00 H
|
| 239 |
+
ATOM 229 N ALA A 14 5.017 -2.815 3.942 1.00 0.00 N
|
| 240 |
+
ATOM 230 CA ALA A 14 5.701 -3.020 2.667 1.00 0.00 C
|
| 241 |
+
ATOM 231 C ALA A 14 7.031 -2.273 2.631 1.00 0.00 C
|
| 242 |
+
ATOM 232 O ALA A 14 7.313 -1.452 3.508 1.00 0.00 O
|
| 243 |
+
ATOM 233 CB ALA A 14 4.812 -2.573 1.509 1.00 0.00 C
|
| 244 |
+
ATOM 234 H ALA A 14 5.364 -2.112 4.579 1.00 0.00 H
|
| 245 |
+
ATOM 235 HA ALA A 14 5.909 -4.085 2.562 1.00 0.00 H
|
| 246 |
+
ATOM 236 1HB ALA A 14 5.335 -2.732 0.566 1.00 0.00 H
|
| 247 |
+
ATOM 237 2HB ALA A 14 3.889 -3.153 1.514 1.00 0.00 H
|
| 248 |
+
ATOM 238 3HB ALA A 14 4.576 -1.516 1.619 1.00 0.00 H
|
| 249 |
+
ATOM 239 N SER A 15 7.849 -2.309 1.502 1.00 0.00 N
|
| 250 |
+
ATOM 240 CA SER A 15 9.106 -1.648 1.168 1.00 0.00 C
|
| 251 |
+
ATOM 241 C SER A 15 8.931 -0.136 1.086 1.00 0.00 C
|
| 252 |
+
ATOM 242 O SER A 15 7.809 0.371 1.110 1.00 0.00 O
|
| 253 |
+
ATOM 243 CB SER A 15 9.656 -2.179 -0.156 1.00 0.00 C
|
| 254 |
+
ATOM 244 OG SER A 15 8.824 -1.794 -1.237 1.00 0.00 O
|
| 255 |
+
ATOM 245 H SER A 15 7.427 -2.933 0.829 1.00 0.00 H
|
| 256 |
+
ATOM 246 HA SER A 15 9.829 -1.861 1.956 1.00 0.00 H
|
| 257 |
+
ATOM 247 1HB SER A 15 10.664 -1.795 -0.312 1.00 0.00 H
|
| 258 |
+
ATOM 248 2HB SER A 15 9.724 -3.265 -0.112 1.00 0.00 H
|
| 259 |
+
ATOM 249 HG SER A 15 8.108 -1.284 -0.851 1.00 0.00 H
|
| 260 |
+
TER
|
| 261 |
+
score 2033.44
|
| 262 |
+
silent_score 2033.44
|
| 263 |
+
time 0
|
| 264 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_102_134_0001.pdb
ADDED
|
@@ -0,0 +1,248 @@
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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 TRP A 1 C SER A 15 1.38
|
| 11 |
+
ATOM 1 N TRP A 1 5.270 -1.600 -2.225 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA TRP A 1 5.673 -0.498 -1.357 1.00 0.00 C
|
| 13 |
+
ATOM 3 C TRP A 1 4.681 0.656 -1.447 1.00 0.00 C
|
| 14 |
+
ATOM 4 O TRP A 1 4.111 1.077 -0.441 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB TRP A 1 7.078 -0.011 -1.724 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG TRP A 1 7.536 1.177 -0.933 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD1 TRP A 1 7.754 1.235 0.416 1.00 0.00 C
|
| 18 |
+
ATOM 8 CD2 TRP A 1 7.828 2.482 -1.442 1.00 0.00 C
|
| 19 |
+
ATOM 9 NE1 TRP A 1 8.165 2.497 0.775 1.00 0.00 N
|
| 20 |
+
ATOM 10 CE2 TRP A 1 8.219 3.281 -0.346 1.00 0.00 C
|
| 21 |
+
ATOM 11 CE3 TRP A 1 7.798 3.053 -2.722 1.00 0.00 C
|
| 22 |
+
ATOM 12 CZ2 TRP A 1 8.577 4.624 -0.490 1.00 0.00 C
|
| 23 |
+
ATOM 13 CZ3 TRP A 1 8.155 4.389 -2.864 1.00 0.00 C
|
| 24 |
+
ATOM 14 CH2 TRP A 1 8.539 5.158 -1.752 1.00 0.00 C
|
| 25 |
+
ATOM 15 H TRP A 1 5.953 -2.014 -2.844 1.00 0.00 H
|
| 26 |
+
ATOM 16 HA TRP A 1 5.687 -0.856 -0.328 1.00 0.00 H
|
| 27 |
+
ATOM 17 1HB TRP A 1 7.795 -0.818 -1.569 1.00 0.00 H
|
| 28 |
+
ATOM 18 2HB TRP A 1 7.107 0.254 -2.781 1.00 0.00 H
|
| 29 |
+
ATOM 19 HD1 TRP A 1 7.621 0.403 1.105 1.00 0.00 H
|
| 30 |
+
ATOM 20 HE1 TRP A 1 8.390 2.798 1.712 1.00 0.00 H
|
| 31 |
+
ATOM 21 HE3 TRP A 1 7.503 2.461 -3.588 1.00 0.00 H
|
| 32 |
+
ATOM 22 HZ2 TRP A 1 8.879 5.237 0.359 1.00 0.00 H
|
| 33 |
+
ATOM 23 HZ3 TRP A 1 8.129 4.827 -3.862 1.00 0.00 H
|
| 34 |
+
ATOM 24 HH2 TRP A 1 8.812 6.203 -1.899 1.00 0.00 H
|
| 35 |
+
ATOM 25 N GLU A 2 4.368 1.303 -2.710 1.00 0.00 N
|
| 36 |
+
ATOM 26 CA GLU A 2 3.358 2.351 -2.825 1.00 0.00 C
|
| 37 |
+
ATOM 27 C GLU A 2 1.992 1.856 -2.358 1.00 0.00 C
|
| 38 |
+
ATOM 28 O GLU A 2 1.268 2.576 -1.668 1.00 0.00 O
|
| 39 |
+
ATOM 29 CB GLU A 2 3.269 2.857 -4.267 1.00 0.00 C
|
| 40 |
+
ATOM 30 CG GLU A 2 4.348 3.866 -4.632 1.00 0.00 C
|
| 41 |
+
ATOM 31 CD GLU A 2 5.639 3.219 -5.107 1.00 0.00 C
|
| 42 |
+
ATOM 32 OE1 GLU A 2 6.567 3.949 -5.522 1.00 0.00 O
|
| 43 |
+
ATOM 33 OE2 GLU A 2 5.723 1.971 -5.065 1.00 0.00 O
|
| 44 |
+
ATOM 34 H GLU A 2 4.872 1.012 -3.536 1.00 0.00 H
|
| 45 |
+
ATOM 35 HA GLU A 2 3.648 3.183 -2.182 1.00 0.00 H
|
| 46 |
+
ATOM 36 1HB GLU A 2 3.346 2.014 -4.954 1.00 0.00 H
|
| 47 |
+
ATOM 37 2HB GLU A 2 2.298 3.324 -4.429 1.00 0.00 H
|
| 48 |
+
ATOM 38 1HG GLU A 2 3.972 4.515 -5.423 1.00 0.00 H
|
| 49 |
+
ATOM 39 2HG GLU A 2 4.560 4.486 -3.762 1.00 0.00 H
|
| 50 |
+
ATOM 40 N GLU A 3 1.801 0.706 -2.699 1.00 0.00 N
|
| 51 |
+
ATOM 41 CA GLU A 3 0.551 0.087 -2.271 1.00 0.00 C
|
| 52 |
+
ATOM 42 C GLU A 3 0.523 -0.112 -0.758 1.00 0.00 C
|
| 53 |
+
ATOM 43 O GLU A 3 -0.499 0.134 -0.113 1.00 0.00 O
|
| 54 |
+
ATOM 44 CB GLU A 3 0.343 -1.253 -2.981 1.00 0.00 C
|
| 55 |
+
ATOM 45 CG GLU A 3 -1.061 -1.820 -2.826 1.00 0.00 C
|
| 56 |
+
ATOM 46 CD GLU A 3 -1.255 -3.147 -3.544 1.00 0.00 C
|
| 57 |
+
ATOM 47 OE1 GLU A 3 -2.281 -3.823 -3.302 1.00 0.00 O
|
| 58 |
+
ATOM 48 OE2 GLU A 3 -0.374 -3.513 -4.353 1.00 0.00 O
|
| 59 |
+
ATOM 49 H GLU A 3 2.452 0.168 -3.253 1.00 0.00 H
|
| 60 |
+
ATOM 50 HA GLU A 3 -0.272 0.752 -2.535 1.00 0.00 H
|
| 61 |
+
ATOM 51 1HB GLU A 3 0.547 -1.136 -4.046 1.00 0.00 H
|
| 62 |
+
ATOM 52 2HB GLU A 3 1.050 -1.985 -2.591 1.00 0.00 H
|
| 63 |
+
ATOM 53 1HG GLU A 3 -1.269 -1.964 -1.766 1.00 0.00 H
|
| 64 |
+
ATOM 54 2HG GLU A 3 -1.778 -1.098 -3.214 1.00 0.00 H
|
| 65 |
+
ATOM 55 N ASN A 4 1.531 -0.387 -0.151 1.00 0.00 N
|
| 66 |
+
ATOM 56 CA ASN A 4 1.673 -0.575 1.289 1.00 0.00 C
|
| 67 |
+
ATOM 57 C ASN A 4 1.281 0.683 2.060 1.00 0.00 C
|
| 68 |
+
ATOM 58 O ASN A 4 0.633 0.599 3.105 1.00 0.00 O
|
| 69 |
+
ATOM 59 CB ASN A 4 3.105 -0.986 1.638 1.00 0.00 C
|
| 70 |
+
ATOM 60 CG ASN A 4 3.289 -2.490 1.672 1.00 0.00 C
|
| 71 |
+
ATOM 61 OD1 ASN A 4 2.350 -3.249 1.418 1.00 0.00 O
|
| 72 |
+
ATOM 62 ND2 ASN A 4 4.501 -2.933 1.984 1.00 0.00 N
|
| 73 |
+
ATOM 63 H ASN A 4 2.343 -0.489 -0.743 1.00 0.00 H
|
| 74 |
+
ATOM 64 HA ASN A 4 0.996 -1.371 1.603 1.00 0.00 H
|
| 75 |
+
ATOM 65 1HB ASN A 4 3.794 -0.564 0.905 1.00 0.00 H
|
| 76 |
+
ATOM 66 2HB ASN A 4 3.374 -0.577 2.612 1.00 0.00 H
|
| 77 |
+
ATOM 67 1HD2 ASN A 4 4.680 -3.917 2.021 1.00 0.00 H
|
| 78 |
+
ATOM 68 2HD2 ASN A 4 5.235 -2.284 2.181 1.00 0.00 H
|
| 79 |
+
ATOM 69 N LEU A 5 1.629 1.795 1.631 1.00 0.00 N
|
| 80 |
+
ATOM 70 CA LEU A 5 1.296 3.040 2.313 1.00 0.00 C
|
| 81 |
+
ATOM 71 C LEU A 5 -0.215 3.247 2.359 1.00 0.00 C
|
| 82 |
+
ATOM 72 O LEU A 5 -0.774 3.533 3.420 1.00 0.00 O
|
| 83 |
+
ATOM 73 CB LEU A 5 1.964 4.228 1.617 1.00 0.00 C
|
| 84 |
+
ATOM 74 CG LEU A 5 3.166 4.845 2.334 1.00 0.00 C
|
| 85 |
+
ATOM 75 CD1 LEU A 5 4.210 5.303 1.321 1.00 0.00 C
|
| 86 |
+
ATOM 76 CD2 LEU A 5 2.724 6.008 3.216 1.00 0.00 C
|
| 87 |
+
ATOM 77 H LEU A 5 2.164 1.831 0.775 1.00 0.00 H
|
| 88 |
+
ATOM 78 HA LEU A 5 1.666 2.983 3.336 1.00 0.00 H
|
| 89 |
+
ATOM 79 1HB LEU A 5 2.301 3.909 0.632 1.00 0.00 H
|
| 90 |
+
ATOM 80 2HB LEU A 5 1.223 5.016 1.487 1.00 0.00 H
|
| 91 |
+
ATOM 81 HG LEU A 5 3.644 4.090 2.958 1.00 0.00 H
|
| 92 |
+
ATOM 82 1HD1 LEU A 5 5.060 5.740 1.846 1.00 0.00 H
|
| 93 |
+
ATOM 83 2HD1 LEU A 5 4.547 4.448 0.735 1.00 0.00 H
|
| 94 |
+
ATOM 84 3HD1 LEU A 5 3.771 6.048 0.658 1.00 0.00 H
|
| 95 |
+
ATOM 85 1HD2 LEU A 5 3.593 6.434 3.719 1.00 0.00 H
|
| 96 |
+
ATOM 86 2HD2 LEU A 5 2.250 6.772 2.600 1.00 0.00 H
|
| 97 |
+
ATOM 87 3HD2 LEU A 5 2.013 5.650 3.961 1.00 0.00 H
|
| 98 |
+
ATOM 88 N MET A 6 -0.871 3.038 1.421 1.00 0.00 N
|
| 99 |
+
ATOM 89 CA MET A 6 -2.320 3.200 1.353 1.00 0.00 C
|
| 100 |
+
ATOM 90 C MET A 6 -3.030 2.059 2.074 1.00 0.00 C
|
| 101 |
+
ATOM 91 O MET A 6 -4.015 2.283 2.780 1.00 0.00 O
|
| 102 |
+
ATOM 92 CB MET A 6 -2.786 3.268 -0.103 1.00 0.00 C
|
| 103 |
+
ATOM 93 CG MET A 6 -2.393 4.553 -0.813 1.00 0.00 C
|
| 104 |
+
ATOM 94 SD MET A 6 -3.234 6.028 -0.115 1.00 0.00 S
|
| 105 |
+
ATOM 95 CE MET A 6 -4.131 6.608 -1.581 1.00 0.00 C
|
| 106 |
+
ATOM 96 H MET A 6 -0.373 2.720 0.602 1.00 0.00 H
|
| 107 |
+
ATOM 97 HA MET A 6 -2.587 4.134 1.847 1.00 0.00 H
|
| 108 |
+
ATOM 98 1HB MET A 6 -2.366 2.431 -0.659 1.00 0.00 H
|
| 109 |
+
ATOM 99 2HB MET A 6 -3.872 3.176 -0.142 1.00 0.00 H
|
| 110 |
+
ATOM 100 1HG MET A 6 -1.316 4.698 -0.733 1.00 0.00 H
|
| 111 |
+
ATOM 101 2HG MET A 6 -2.648 4.477 -1.870 1.00 0.00 H
|
| 112 |
+
ATOM 102 1HE MET A 6 -4.698 7.504 -1.329 1.00 0.00 H
|
| 113 |
+
ATOM 103 2HE MET A 6 -3.420 6.839 -2.375 1.00 0.00 H
|
| 114 |
+
ATOM 104 3HE MET A 6 -4.815 5.829 -1.921 1.00 0.00 H
|
| 115 |
+
ATOM 105 N ASN A 7 -2.463 0.964 1.990 1.00 0.00 N
|
| 116 |
+
ATOM 106 CA ASN A 7 -3.082 -0.217 2.581 1.00 0.00 C
|
| 117 |
+
ATOM 107 C ASN A 7 -2.947 -0.220 4.101 1.00 0.00 C
|
| 118 |
+
ATOM 108 O ASN A 7 -3.824 -0.724 4.806 1.00 0.00 O
|
| 119 |
+
ATOM 109 CB ASN A 7 -2.476 -1.493 1.992 1.00 0.00 C
|
| 120 |
+
ATOM 110 CG ASN A 7 -2.927 -1.749 0.567 1.00 0.00 C
|
| 121 |
+
ATOM 111 OD1 ASN A 7 -3.957 -1.233 0.126 1.00 0.00 O
|
| 122 |
+
ATOM 112 ND2 ASN A 7 -2.157 -2.547 -0.164 1.00 0.00 N
|
| 123 |
+
ATOM 113 H ASN A 7 -1.575 0.870 1.518 1.00 0.00 H
|
| 124 |
+
ATOM 114 HA ASN A 7 -4.149 -0.200 2.352 1.00 0.00 H
|
| 125 |
+
ATOM 115 1HB ASN A 7 -1.388 -1.421 2.009 1.00 0.00 H
|
| 126 |
+
ATOM 116 2HB ASN A 7 -2.757 -2.347 2.608 1.00 0.00 H
|
| 127 |
+
ATOM 117 1HD2 ASN A 7 -2.405 -2.751 -1.111 1.00 0.00 H
|
| 128 |
+
ATOM 118 2HD2 ASN A 7 -1.329 -2.943 0.232 1.00 0.00 H
|
| 129 |
+
ATOM 119 N MET A 8 -1.882 0.278 4.580 1.00 0.00 N
|
| 130 |
+
ATOM 120 CA MET A 8 -1.705 0.395 6.024 1.00 0.00 C
|
| 131 |
+
ATOM 121 C MET A 8 -2.806 1.253 6.639 1.00 0.00 C
|
| 132 |
+
ATOM 122 O MET A 8 -3.299 0.951 7.728 1.00 0.00 O
|
| 133 |
+
ATOM 123 CB MET A 8 -0.335 0.989 6.353 1.00 0.00 C
|
| 134 |
+
ATOM 124 CG MET A 8 0.798 -0.024 6.312 1.00 0.00 C
|
| 135 |
+
ATOM 125 SD MET A 8 2.380 0.665 6.939 1.00 0.00 S
|
| 136 |
+
ATOM 126 CE MET A 8 3.108 1.257 5.386 1.00 0.00 C
|
| 137 |
+
ATOM 127 H MET A 8 -1.146 0.598 3.967 1.00 0.00 H
|
| 138 |
+
ATOM 128 HA MET A 8 -1.765 -0.601 6.462 1.00 0.00 H
|
| 139 |
+
ATOM 129 1HB MET A 8 -0.105 1.785 5.647 1.00 0.00 H
|
| 140 |
+
ATOM 130 2HB MET A 8 -0.360 1.432 7.349 1.00 0.00 H
|
| 141 |
+
ATOM 131 1HG MET A 8 0.533 -0.890 6.917 1.00 0.00 H
|
| 142 |
+
ATOM 132 2HG MET A 8 0.949 -0.359 5.286 1.00 0.00 H
|
| 143 |
+
ATOM 133 1HE MET A 8 4.080 1.708 5.588 1.00 0.00 H
|
| 144 |
+
ATOM 134 2HE MET A 8 3.232 0.419 4.699 1.00 0.00 H
|
| 145 |
+
ATOM 135 3HE MET A 8 2.450 2.001 4.936 1.00 0.00 H
|
| 146 |
+
ATOM 136 N LEU A 9 -3.115 2.049 5.877 1.00 0.00 N
|
| 147 |
+
ATOM 137 CA LEU A 9 -4.233 2.873 6.324 1.00 0.00 C
|
| 148 |
+
ATOM 138 C LEU A 9 -5.535 2.080 6.304 1.00 0.00 C
|
| 149 |
+
ATOM 139 O LEU A 9 -6.395 2.269 7.168 1.00 0.00 O
|
| 150 |
+
ATOM 140 CB LEU A 9 -4.367 4.118 5.442 1.00 0.00 C
|
| 151 |
+
ATOM 141 CG LEU A 9 -3.277 5.179 5.597 1.00 0.00 C
|
| 152 |
+
ATOM 142 CD1 LEU A 9 -3.403 6.232 4.501 1.00 0.00 C
|
| 153 |
+
ATOM 143 CD2 LEU A 9 -3.349 5.824 6.977 1.00 0.00 C
|
| 154 |
+
ATOM 144 H LEU A 9 -2.706 2.225 4.970 1.00 0.00 H
|
| 155 |
+
ATOM 145 HA LEU A 9 -4.040 3.191 7.348 1.00 0.00 H
|
| 156 |
+
ATOM 146 1HB LEU A 9 -4.371 3.806 4.399 1.00 0.00 H
|
| 157 |
+
ATOM 147 2HB LEU A 9 -5.321 4.597 5.660 1.00 0.00 H
|
| 158 |
+
ATOM 148 HG LEU A 9 -2.298 4.715 5.475 1.00 0.00 H
|
| 159 |
+
ATOM 149 1HD1 LEU A 9 -2.620 6.981 4.624 1.00 0.00 H
|
| 160 |
+
ATOM 150 2HD1 LEU A 9 -3.299 5.756 3.526 1.00 0.00 H
|
| 161 |
+
ATOM 151 3HD1 LEU A 9 -4.378 6.713 4.569 1.00 0.00 H
|
| 162 |
+
ATOM 152 1HD2 LEU A 9 -2.565 6.576 7.069 1.00 0.00 H
|
| 163 |
+
ATOM 153 2HD2 LEU A 9 -4.323 6.297 7.107 1.00 0.00 H
|
| 164 |
+
ATOM 154 3HD2 LEU A 9 -3.211 5.061 7.743 1.00 0.00 H
|
| 165 |
+
ATOM 155 N ARG A 10 -5.562 1.015 5.643 1.00 0.00 N
|
| 166 |
+
ATOM 156 CA ARG A 10 -6.762 0.209 5.445 1.00 0.00 C
|
| 167 |
+
ATOM 157 C ARG A 10 -6.583 -1.191 6.024 1.00 0.00 C
|
| 168 |
+
ATOM 158 O ARG A 10 -7.555 -1.932 6.182 1.00 0.00 O
|
| 169 |
+
ATOM 159 CB ARG A 10 -7.111 0.120 3.958 1.00 0.00 C
|
| 170 |
+
ATOM 160 CG ARG A 10 -7.559 1.439 3.350 1.00 0.00 C
|
| 171 |
+
ATOM 161 CD ARG A 10 -7.907 1.292 1.876 1.00 0.00 C
|
| 172 |
+
ATOM 162 NE ARG A 10 -8.184 2.584 1.255 1.00 0.00 N
|
| 173 |
+
ATOM 163 CZ ARG A 10 -8.627 2.749 0.012 1.00 0.00 C
|
| 174 |
+
ATOM 164 NH1 ARG A 10 -8.853 1.701 -0.772 1.00 0.00 N
|
| 175 |
+
ATOM 165 NH2 ARG A 10 -8.845 3.971 -0.452 1.00 0.00 N
|
| 176 |
+
ATOM 166 H ARG A 10 -4.692 0.712 5.230 1.00 0.00 H
|
| 177 |
+
ATOM 167 HA ARG A 10 -7.590 0.687 5.968 1.00 0.00 H
|
| 178 |
+
ATOM 168 1HB ARG A 10 -6.244 -0.232 3.401 1.00 0.00 H
|
| 179 |
+
ATOM 169 2HB ARG A 10 -7.910 -0.608 3.815 1.00 0.00 H
|
| 180 |
+
ATOM 170 1HG ARG A 10 -8.443 1.801 3.876 1.00 0.00 H
|
| 181 |
+
ATOM 171 2HG ARG A 10 -6.757 2.173 3.441 1.00 0.00 H
|
| 182 |
+
ATOM 172 1HD ARG A 10 -7.072 0.831 1.349 1.00 0.00 H
|
| 183 |
+
ATOM 173 2HD ARG A 10 -8.792 0.665 1.772 1.00 0.00 H
|
| 184 |
+
ATOM 174 HE ARG A 10 -8.028 3.415 1.810 1.00 0.00 H
|
| 185 |
+
ATOM 175 1HH1 ARG A 10 -8.688 0.766 -0.426 1.00 0.00 H
|
| 186 |
+
ATOM 176 2HH1 ARG A 10 -9.189 1.838 -1.714 1.00 0.00 H
|
| 187 |
+
ATOM 177 1HH2 ARG A 10 -8.675 4.774 0.138 1.00 0.00 H
|
| 188 |
+
ATOM 178 2HH2 ARG A 10 -9.181 4.100 -1.395 1.00 0.00 H
|
| 189 |
+
ATOM 179 N GLY A 11 -5.255 -1.511 6.342 1.00 0.00 N
|
| 190 |
+
ATOM 180 CA GLY A 11 -4.942 -2.806 6.926 1.00 0.00 C
|
| 191 |
+
ATOM 181 C GLY A 11 -4.747 -3.896 5.889 1.00 0.00 C
|
| 192 |
+
ATOM 182 O GLY A 11 -4.913 -5.080 6.187 1.00 0.00 O
|
| 193 |
+
ATOM 183 H GLY A 11 -4.507 -0.854 6.172 1.00 0.00 H
|
| 194 |
+
ATOM 184 1HA GLY A 11 -4.034 -2.726 7.524 1.00 0.00 H
|
| 195 |
+
ATOM 185 2HA GLY A 11 -5.744 -3.105 7.600 1.00 0.00 H
|
| 196 |
+
ATOM 186 N GLU A 12 -4.198 -3.558 4.784 1.00 0.00 N
|
| 197 |
+
ATOM 187 CA GLU A 12 -3.997 -4.522 3.707 1.00 0.00 C
|
| 198 |
+
ATOM 188 C GLU A 12 -2.531 -4.587 3.290 1.00 0.00 C
|
| 199 |
+
ATOM 189 O GLU A 12 -1.782 -3.628 3.484 1.00 0.00 O
|
| 200 |
+
ATOM 190 CB GLU A 12 -4.871 -4.171 2.500 1.00 0.00 C
|
| 201 |
+
ATOM 191 CG GLU A 12 -6.365 -4.232 2.784 1.00 0.00 C
|
| 202 |
+
ATOM 192 CD GLU A 12 -7.220 -3.867 1.581 1.00 0.00 C
|
| 203 |
+
ATOM 193 OE1 GLU A 12 -8.464 -3.817 1.713 1.00 0.00 O
|
| 204 |
+
ATOM 194 OE2 GLU A 12 -6.641 -3.629 0.497 1.00 0.00 O
|
| 205 |
+
ATOM 195 H GLU A 12 -3.896 -2.603 4.652 1.00 0.00 H
|
| 206 |
+
ATOM 196 HA GLU A 12 -4.284 -5.510 4.069 1.00 0.00 H
|
| 207 |
+
ATOM 197 1HB GLU A 12 -4.631 -3.164 2.157 1.00 0.00 H
|
| 208 |
+
ATOM 198 2HB GLU A 12 -4.652 -4.856 1.681 1.00 0.00 H
|
| 209 |
+
ATOM 199 1HG GLU A 12 -6.623 -5.242 3.101 1.00 0.00 H
|
| 210 |
+
ATOM 200 2HG GLU A 12 -6.596 -3.553 3.604 1.00 0.00 H
|
| 211 |
+
ATOM 201 N GLU A 13 -2.101 -5.857 2.744 1.00 0.00 N
|
| 212 |
+
ATOM 202 CA GLU A 13 -0.736 -6.148 2.315 1.00 0.00 C
|
| 213 |
+
ATOM 203 C GLU A 13 -0.578 -5.958 0.809 1.00 0.00 C
|
| 214 |
+
ATOM 204 O GLU A 13 -1.502 -6.237 0.043 1.00 0.00 O
|
| 215 |
+
ATOM 205 CB GLU A 13 -0.340 -7.574 2.709 1.00 0.00 C
|
| 216 |
+
ATOM 206 CG GLU A 13 1.021 -7.670 3.384 1.00 0.00 C
|
| 217 |
+
ATOM 207 CD GLU A 13 1.411 -9.094 3.747 1.00 0.00 C
|
| 218 |
+
ATOM 208 OE1 GLU A 13 2.542 -9.306 4.239 1.00 0.00 O
|
| 219 |
+
ATOM 209 OE2 GLU A 13 0.579 -10.004 3.536 1.00 0.00 O
|
| 220 |
+
ATOM 210 H GLU A 13 -2.806 -6.576 2.663 1.00 0.00 H
|
| 221 |
+
ATOM 211 HA GLU A 13 -0.061 -5.450 2.811 1.00 0.00 H
|
| 222 |
+
ATOM 212 1HB GLU A 13 -1.087 -7.984 3.389 1.00 0.00 H
|
| 223 |
+
ATOM 213 2HB GLU A 13 -0.324 -8.206 1.821 1.00 0.00 H
|
| 224 |
+
ATOM 214 1HG GLU A 13 1.777 -7.261 2.714 1.00 0.00 H
|
| 225 |
+
ATOM 215 2HG GLU A 13 1.010 -7.063 4.288 1.00 0.00 H
|
| 226 |
+
ATOM 216 N GLY A 14 0.725 -5.254 0.369 1.00 0.00 N
|
| 227 |
+
ATOM 217 CA GLY A 14 0.994 -4.982 -1.034 1.00 0.00 C
|
| 228 |
+
ATOM 218 C GLY A 14 2.354 -4.354 -1.270 1.00 0.00 C
|
| 229 |
+
ATOM 219 O GLY A 14 3.252 -4.472 -0.434 1.00 0.00 O
|
| 230 |
+
ATOM 220 H GLY A 14 1.404 -4.976 1.063 1.00 0.00 H
|
| 231 |
+
ATOM 221 1HA GLY A 14 0.935 -5.910 -1.603 1.00 0.00 H
|
| 232 |
+
ATOM 222 2HA GLY A 14 0.229 -4.315 -1.428 1.00 0.00 H
|
| 233 |
+
ATOM 223 N SER A 15 2.523 -4.009 -2.613 1.00 0.00 N
|
| 234 |
+
ATOM 224 CA SER A 15 3.719 -3.298 -3.053 1.00 0.00 C
|
| 235 |
+
ATOM 225 C SER A 15 3.975 -2.064 -2.195 1.00 0.00 C
|
| 236 |
+
ATOM 226 O SER A 15 3.067 -1.552 -1.541 1.00 0.00 O
|
| 237 |
+
ATOM 227 CB SER A 15 3.591 -2.891 -4.521 1.00 0.00 C
|
| 238 |
+
ATOM 228 OG SER A 15 2.653 -1.839 -4.672 1.00 0.00 O
|
| 239 |
+
ATOM 229 H SER A 15 1.816 -4.250 -3.293 1.00 0.00 H
|
| 240 |
+
ATOM 230 HA SER A 15 4.576 -3.965 -2.950 1.00 0.00 H
|
| 241 |
+
ATOM 231 1HB SER A 15 4.563 -2.574 -4.897 1.00 0.00 H
|
| 242 |
+
ATOM 232 2HB SER A 15 3.277 -3.751 -5.111 1.00 0.00 H
|
| 243 |
+
ATOM 233 HG SER A 15 2.328 -1.645 -3.789 1.00 0.00 H
|
| 244 |
+
TER
|
| 245 |
+
score 76.162
|
| 246 |
+
silent_score 76.162
|
| 247 |
+
time 0
|
| 248 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_102_13_0001.pdb
ADDED
|
@@ -0,0 +1,242 @@
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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 ALA A 1 C GLU A 15 1.33
|
| 11 |
+
ATOM 1 N ALA A 1 10.612 -4.950 5.659 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ALA A 1 9.525 -5.524 6.448 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ALA A 1 9.796 -5.377 7.943 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ALA A 1 10.943 -5.447 8.386 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ALA A 1 9.325 -6.994 6.089 1.00 0.00 C
|
| 16 |
+
ATOM 6 H ALA A 1 11.331 -5.559 5.295 1.00 0.00 H
|
| 17 |
+
ATOM 7 HA ALA A 1 8.612 -4.977 6.215 1.00 0.00 H
|
| 18 |
+
ATOM 8 1HB ALA A 1 8.512 -7.407 6.686 1.00 0.00 H
|
| 19 |
+
ATOM 9 2HB ALA A 1 9.078 -7.080 5.031 1.00 0.00 H
|
| 20 |
+
ATOM 10 3HB ALA A 1 10.241 -7.546 6.294 1.00 0.00 H
|
| 21 |
+
ATOM 11 N THR A 2 8.643 -5.185 8.533 1.00 0.00 N
|
| 22 |
+
ATOM 12 CA THR A 2 8.675 -5.221 9.991 1.00 0.00 C
|
| 23 |
+
ATOM 13 C THR A 2 8.495 -6.648 10.501 1.00 0.00 C
|
| 24 |
+
ATOM 14 O THR A 2 8.140 -7.546 9.735 1.00 0.00 O
|
| 25 |
+
ATOM 15 CB THR A 2 7.585 -4.316 10.596 1.00 0.00 C
|
| 26 |
+
ATOM 16 OG1 THR A 2 6.296 -4.874 10.310 1.00 0.00 O
|
| 27 |
+
ATOM 17 CG2 THR A 2 7.656 -2.907 10.017 1.00 0.00 C
|
| 28 |
+
ATOM 18 H THR A 2 7.764 -5.019 8.064 1.00 0.00 H
|
| 29 |
+
ATOM 19 HA THR A 2 9.647 -4.856 10.325 1.00 0.00 H
|
| 30 |
+
ATOM 20 HB THR A 2 7.717 -4.260 11.676 1.00 0.00 H
|
| 31 |
+
ATOM 21 HG1 THR A 2 6.403 -5.685 9.807 1.00 0.00 H
|
| 32 |
+
ATOM 22 1HG2 THR A 2 6.875 -2.291 10.463 1.00 0.00 H
|
| 33 |
+
ATOM 23 2HG2 THR A 2 8.631 -2.472 10.236 1.00 0.00 H
|
| 34 |
+
ATOM 24 3HG2 THR A 2 7.512 -2.950 8.938 1.00 0.00 H
|
| 35 |
+
ATOM 25 N TRP A 3 8.684 -6.748 11.802 1.00 0.00 N
|
| 36 |
+
ATOM 26 CA TRP A 3 8.651 -8.059 12.442 1.00 0.00 C
|
| 37 |
+
ATOM 27 C TRP A 3 7.251 -8.661 12.377 1.00 0.00 C
|
| 38 |
+
ATOM 28 O TRP A 3 7.092 -9.848 12.085 1.00 0.00 O
|
| 39 |
+
ATOM 29 CB TRP A 3 9.110 -7.958 13.899 1.00 0.00 C
|
| 40 |
+
ATOM 30 CG TRP A 3 10.577 -7.694 14.059 1.00 0.00 C
|
| 41 |
+
ATOM 31 CD1 TRP A 3 11.163 -6.536 14.489 1.00 0.00 C
|
| 42 |
+
ATOM 32 CD2 TRP A 3 11.644 -8.606 13.784 1.00 0.00 C
|
| 43 |
+
ATOM 33 NE1 TRP A 3 12.532 -6.675 14.500 1.00 0.00 N
|
| 44 |
+
ATOM 34 CE2 TRP A 3 12.853 -7.935 14.072 1.00 0.00 C
|
| 45 |
+
ATOM 35 CE3 TRP A 3 11.696 -9.929 13.323 1.00 0.00 C
|
| 46 |
+
ATOM 36 CZ2 TRP A 3 14.101 -8.542 13.913 1.00 0.00 C
|
| 47 |
+
ATOM 37 CZ3 TRP A 3 12.938 -10.531 13.165 1.00 0.00 C
|
| 48 |
+
ATOM 38 CH2 TRP A 3 14.123 -9.836 13.460 1.00 0.00 C
|
| 49 |
+
ATOM 39 H TRP A 3 8.852 -5.928 12.368 1.00 0.00 H
|
| 50 |
+
ATOM 40 HA TRP A 3 9.332 -8.722 11.908 1.00 0.00 H
|
| 51 |
+
ATOM 41 1HB TRP A 3 8.565 -7.156 14.397 1.00 0.00 H
|
| 52 |
+
ATOM 42 2HB TRP A 3 8.874 -8.886 14.420 1.00 0.00 H
|
| 53 |
+
ATOM 43 HD1 TRP A 3 10.624 -5.636 14.780 1.00 0.00 H
|
| 54 |
+
ATOM 44 HE1 TRP A 3 13.193 -5.964 14.778 1.00 0.00 H
|
| 55 |
+
ATOM 45 HE3 TRP A 3 10.781 -10.474 13.096 1.00 0.00 H
|
| 56 |
+
ATOM 46 HZ2 TRP A 3 15.032 -8.021 14.138 1.00 0.00 H
|
| 57 |
+
ATOM 47 HZ3 TRP A 3 12.970 -11.560 12.805 1.00 0.00 H
|
| 58 |
+
ATOM 48 HH2 TRP A 3 15.081 -10.339 13.324 1.00 0.00 H
|
| 59 |
+
ATOM 49 N GLU A 4 6.373 -8.032 12.554 1.00 0.00 N
|
| 60 |
+
ATOM 50 CA GLU A 4 4.988 -8.494 12.550 1.00 0.00 C
|
| 61 |
+
ATOM 51 C GLU A 4 4.582 -9.007 11.171 1.00 0.00 C
|
| 62 |
+
ATOM 52 O GLU A 4 3.873 -10.009 11.061 1.00 0.00 O
|
| 63 |
+
ATOM 53 CB GLU A 4 4.046 -7.371 12.992 1.00 0.00 C
|
| 64 |
+
ATOM 54 CG GLU A 4 3.735 -7.381 14.482 1.00 0.00 C
|
| 65 |
+
ATOM 55 CD GLU A 4 2.915 -6.182 14.932 1.00 0.00 C
|
| 66 |
+
ATOM 56 OE1 GLU A 4 2.500 -6.139 16.112 1.00 0.00 O
|
| 67 |
+
ATOM 57 OE2 GLU A 4 2.685 -5.279 14.096 1.00 0.00 O
|
| 68 |
+
ATOM 58 H GLU A 4 6.566 -7.057 12.732 1.00 0.00 H
|
| 69 |
+
ATOM 59 HA GLU A 4 4.897 -9.322 13.254 1.00 0.00 H
|
| 70 |
+
ATOM 60 1HB GLU A 4 4.488 -6.406 12.743 1.00 0.00 H
|
| 71 |
+
ATOM 61 2HB GLU A 4 3.105 -7.450 12.448 1.00 0.00 H
|
| 72 |
+
ATOM 62 1HG GLU A 4 3.184 -8.290 14.721 1.00 0.00 H
|
| 73 |
+
ATOM 63 2HG GLU A 4 4.671 -7.400 15.038 1.00 0.00 H
|
| 74 |
+
ATOM 64 N ASP A 5 4.955 -8.367 10.180 1.00 0.00 N
|
| 75 |
+
ATOM 65 CA ASP A 5 4.720 -8.706 8.780 1.00 0.00 C
|
| 76 |
+
ATOM 66 C ASP A 5 5.393 -10.026 8.414 1.00 0.00 C
|
| 77 |
+
ATOM 67 O ASP A 5 4.813 -10.849 7.703 1.00 0.00 O
|
| 78 |
+
ATOM 68 CB ASP A 5 5.223 -7.587 7.865 1.00 0.00 C
|
| 79 |
+
ATOM 69 CG ASP A 5 4.487 -6.275 8.074 1.00 0.00 C
|
| 80 |
+
ATOM 70 OD1 ASP A 5 3.300 -6.296 8.463 1.00 0.00 O
|
| 81 |
+
ATOM 71 OD2 ASP A 5 5.100 -5.210 7.843 1.00 0.00 O
|
| 82 |
+
ATOM 72 H ASP A 5 5.473 -7.529 10.403 1.00 0.00 H
|
| 83 |
+
ATOM 73 HA ASP A 5 3.647 -8.824 8.628 1.00 0.00 H
|
| 84 |
+
ATOM 74 1HB ASP A 5 6.286 -7.422 8.042 1.00 0.00 H
|
| 85 |
+
ATOM 75 2HB ASP A 5 5.108 -7.889 6.824 1.00 0.00 H
|
| 86 |
+
ATOM 76 N LEU A 6 6.498 -10.395 8.926 1.00 0.00 N
|
| 87 |
+
ATOM 77 CA LEU A 6 7.229 -11.631 8.669 1.00 0.00 C
|
| 88 |
+
ATOM 78 C LEU A 6 6.581 -12.806 9.394 1.00 0.00 C
|
| 89 |
+
ATOM 79 O LEU A 6 6.478 -13.902 8.839 1.00 0.00 O
|
| 90 |
+
ATOM 80 CB LEU A 6 8.690 -11.489 9.106 1.00 0.00 C
|
| 91 |
+
ATOM 81 CG LEU A 6 9.520 -10.439 8.366 1.00 0.00 C
|
| 92 |
+
ATOM 82 CD1 LEU A 6 10.905 -10.321 8.992 1.00 0.00 C
|
| 93 |
+
ATOM 83 CD2 LEU A 6 9.624 -10.785 6.885 1.00 0.00 C
|
| 94 |
+
ATOM 84 H LEU A 6 6.878 -9.726 9.580 1.00 0.00 H
|
| 95 |
+
ATOM 85 HA LEU A 6 7.203 -11.832 7.599 1.00 0.00 H
|
| 96 |
+
ATOM 86 1HB LEU A 6 8.713 -11.235 10.164 1.00 0.00 H
|
| 97 |
+
ATOM 87 2HB LEU A 6 9.187 -12.450 8.974 1.00 0.00 H
|
| 98 |
+
ATOM 88 HG LEU A 6 9.046 -9.462 8.468 1.00 0.00 H
|
| 99 |
+
ATOM 89 1HD1 LEU A 6 11.484 -9.570 8.455 1.00 0.00 H
|
| 100 |
+
ATOM 90 2HD1 LEU A 6 10.808 -10.025 10.037 1.00 0.00 H
|
| 101 |
+
ATOM 91 3HD1 LEU A 6 11.414 -11.282 8.932 1.00 0.00 H
|
| 102 |
+
ATOM 92 1HD2 LEU A 6 10.218 -10.026 6.375 1.00 0.00 H
|
| 103 |
+
ATOM 93 2HD2 LEU A 6 10.103 -11.758 6.771 1.00 0.00 H
|
| 104 |
+
ATOM 94 3HD2 LEU A 6 8.626 -10.819 6.448 1.00 0.00 H
|
| 105 |
+
ATOM 95 N ARG A 7 5.994 -12.397 10.354 1.00 0.00 N
|
| 106 |
+
ATOM 96 CA ARG A 7 5.435 -13.497 11.134 1.00 0.00 C
|
| 107 |
+
ATOM 97 C ARG A 7 4.129 -13.993 10.524 1.00 0.00 C
|
| 108 |
+
ATOM 98 O ARG A 7 3.862 -15.196 10.510 1.00 0.00 O
|
| 109 |
+
ATOM 99 CB ARG A 7 5.206 -13.065 12.584 1.00 0.00 C
|
| 110 |
+
ATOM 100 CG ARG A 7 4.633 -14.160 13.470 1.00 0.00 C
|
| 111 |
+
ATOM 101 CD ARG A 7 4.315 -13.646 14.867 1.00 0.00 C
|
| 112 |
+
ATOM 102 NE ARG A 7 3.241 -12.658 14.847 1.00 0.00 N
|
| 113 |
+
ATOM 103 CZ ARG A 7 2.865 -11.925 15.892 1.00 0.00 C
|
| 114 |
+
ATOM 104 NH1 ARG A 7 3.472 -12.057 17.066 1.00 0.00 N
|
| 115 |
+
ATOM 105 NH2 ARG A 7 1.875 -11.055 15.762 1.00 0.00 N
|
| 116 |
+
ATOM 106 H ARG A 7 5.849 -11.448 10.668 1.00 0.00 H
|
| 117 |
+
ATOM 107 HA ARG A 7 6.146 -14.324 11.125 1.00 0.00 H
|
| 118 |
+
ATOM 108 1HB ARG A 7 6.149 -12.736 13.019 1.00 0.00 H
|
| 119 |
+
ATOM 109 2HB ARG A 7 4.522 -12.217 12.607 1.00 0.00 H
|
| 120 |
+
ATOM 110 1HG ARG A 7 3.713 -14.542 13.028 1.00 0.00 H
|
| 121 |
+
ATOM 111 2HG ARG A 7 5.356 -14.971 13.560 1.00 0.00 H
|
| 122 |
+
ATOM 112 1HD ARG A 7 4.004 -14.478 15.498 1.00 0.00 H
|
| 123 |
+
ATOM 113 2HD ARG A 7 5.202 -13.179 15.293 1.00 0.00 H
|
| 124 |
+
ATOM 114 HE ARG A 7 2.746 -12.519 13.976 1.00 0.00 H
|
| 125 |
+
ATOM 115 1HH1 ARG A 7 4.228 -12.719 17.172 1.00 0.00 H
|
| 126 |
+
ATOM 116 2HH1 ARG A 7 3.178 -11.496 17.852 1.00 0.00 H
|
| 127 |
+
ATOM 117 1HH2 ARG A 7 1.408 -10.950 14.872 1.00 0.00 H
|
| 128 |
+
ATOM 118 2HH2 ARG A 7 1.587 -10.497 16.552 1.00 0.00 H
|
| 129 |
+
ATOM 119 N ASP A 8 3.765 -13.146 9.843 1.00 0.00 N
|
| 130 |
+
ATOM 120 CA ASP A 8 2.424 -13.462 9.360 1.00 0.00 C
|
| 131 |
+
ATOM 121 C ASP A 8 2.429 -13.710 7.853 1.00 0.00 C
|
| 132 |
+
ATOM 122 O ASP A 8 1.472 -14.264 7.307 1.00 0.00 O
|
| 133 |
+
ATOM 123 CB ASP A 8 1.449 -12.335 9.705 1.00 0.00 C
|
| 134 |
+
ATOM 124 CG ASP A 8 1.154 -12.240 11.191 1.00 0.00 C
|
| 135 |
+
ATOM 125 OD1 ASP A 8 1.276 -13.260 11.903 1.00 0.00 O
|
| 136 |
+
ATOM 126 OD2 ASP A 8 0.794 -11.136 11.654 1.00 0.00 O
|
| 137 |
+
ATOM 127 H ASP A 8 4.202 -12.283 9.552 1.00 0.00 H
|
| 138 |
+
ATOM 128 HA ASP A 8 2.086 -14.376 9.850 1.00 0.00 H
|
| 139 |
+
ATOM 129 1HB ASP A 8 1.861 -11.382 9.371 1.00 0.00 H
|
| 140 |
+
ATOM 130 2HB ASP A 8 0.510 -12.491 9.173 1.00 0.00 H
|
| 141 |
+
ATOM 131 N ALA A 9 3.571 -13.602 7.189 1.00 0.00 N
|
| 142 |
+
ATOM 132 CA ALA A 9 3.517 -13.782 5.741 1.00 0.00 C
|
| 143 |
+
ATOM 133 C ALA A 9 4.919 -13.894 5.149 1.00 0.00 C
|
| 144 |
+
ATOM 134 O ALA A 9 5.907 -13.567 5.811 1.00 0.00 O
|
| 145 |
+
ATOM 135 CB ALA A 9 2.757 -12.629 5.089 1.00 0.00 C
|
| 146 |
+
ATOM 136 H ALA A 9 4.459 -13.405 7.627 1.00 0.00 H
|
| 147 |
+
ATOM 137 HA ALA A 9 2.989 -14.713 5.535 1.00 0.00 H
|
| 148 |
+
ATOM 138 1HB ALA A 9 2.726 -12.778 4.010 1.00 0.00 H
|
| 149 |
+
ATOM 139 2HB ALA A 9 1.740 -12.596 5.480 1.00 0.00 H
|
| 150 |
+
ATOM 140 3HB ALA A 9 3.261 -11.690 5.311 1.00 0.00 H
|
| 151 |
+
ATOM 141 N ALA A 10 4.950 -14.610 4.111 1.00 0.00 N
|
| 152 |
+
ATOM 142 CA ALA A 10 6.149 -14.658 3.278 1.00 0.00 C
|
| 153 |
+
ATOM 143 C ALA A 10 6.374 -13.328 2.563 1.00 0.00 C
|
| 154 |
+
ATOM 144 O ALA A 10 5.706 -13.030 1.570 1.00 0.00 O
|
| 155 |
+
ATOM 145 CB ALA A 10 6.046 -15.794 2.262 1.00 0.00 C
|
| 156 |
+
ATOM 146 H ALA A 10 4.144 -15.158 3.846 1.00 0.00 H
|
| 157 |
+
ATOM 147 HA ALA A 10 7.005 -14.842 3.927 1.00 0.00 H
|
| 158 |
+
ATOM 148 1HB ALA A 10 6.947 -15.817 1.649 1.00 0.00 H
|
| 159 |
+
ATOM 149 2HB ALA A 10 5.941 -16.743 2.787 1.00 0.00 H
|
| 160 |
+
ATOM 150 3HB ALA A 10 5.178 -15.634 1.625 1.00 0.00 H
|
| 161 |
+
ATOM 151 N VAL A 11 7.180 -12.466 3.157 1.00 0.00 N
|
| 162 |
+
ATOM 152 CA VAL A 11 7.308 -11.116 2.617 1.00 0.00 C
|
| 163 |
+
ATOM 153 C VAL A 11 8.782 -10.789 2.387 1.00 0.00 C
|
| 164 |
+
ATOM 154 O VAL A 11 9.665 -11.485 2.893 1.00 0.00 O
|
| 165 |
+
ATOM 155 CB VAL A 11 6.669 -10.067 3.553 1.00 0.00 C
|
| 166 |
+
ATOM 156 CG1 VAL A 11 5.159 -10.276 3.649 1.00 0.00 C
|
| 167 |
+
ATOM 157 CG2 VAL A 11 7.308 -10.129 4.939 1.00 0.00 C
|
| 168 |
+
ATOM 158 H VAL A 11 7.711 -12.720 3.978 1.00 0.00 H
|
| 169 |
+
ATOM 159 HA VAL A 11 6.789 -11.076 1.659 1.00 0.00 H
|
| 170 |
+
ATOM 160 HB VAL A 11 6.824 -9.074 3.130 1.00 0.00 H
|
| 171 |
+
ATOM 161 1HG1 VAL A 11 4.729 -9.526 4.313 1.00 0.00 H
|
| 172 |
+
ATOM 162 2HG1 VAL A 11 4.715 -10.180 2.658 1.00 0.00 H
|
| 173 |
+
ATOM 163 3HG1 VAL A 11 4.954 -11.270 4.045 1.00 0.00 H
|
| 174 |
+
ATOM 164 1HG2 VAL A 11 6.847 -9.383 5.586 1.00 0.00 H
|
| 175 |
+
ATOM 165 2HG2 VAL A 11 7.158 -11.121 5.365 1.00 0.00 H
|
| 176 |
+
ATOM 166 3HG2 VAL A 11 8.376 -9.927 4.857 1.00 0.00 H
|
| 177 |
+
ATOM 167 N ASP A 12 8.885 -9.648 1.621 1.00 0.00 N
|
| 178 |
+
ATOM 168 CA ASP A 12 10.150 -9.028 1.238 1.00 0.00 C
|
| 179 |
+
ATOM 169 C ASP A 12 10.811 -8.346 2.433 1.00 0.00 C
|
| 180 |
+
ATOM 170 O ASP A 12 10.270 -7.385 2.984 1.00 0.00 O
|
| 181 |
+
ATOM 171 CB ASP A 12 9.933 -8.018 0.110 1.00 0.00 C
|
| 182 |
+
ATOM 172 CG ASP A 12 11.231 -7.450 -0.436 1.00 0.00 C
|
| 183 |
+
ATOM 173 OD1 ASP A 12 12.158 -7.175 0.356 1.00 0.00 O
|
| 184 |
+
ATOM 174 OD2 ASP A 12 11.328 -7.274 -1.670 1.00 0.00 O
|
| 185 |
+
ATOM 175 H ASP A 12 8.019 -9.229 1.315 1.00 0.00 H
|
| 186 |
+
ATOM 176 HA ASP A 12 10.824 -9.808 0.882 1.00 0.00 H
|
| 187 |
+
ATOM 177 1HB ASP A 12 9.392 -8.496 -0.707 1.00 0.00 H
|
| 188 |
+
ATOM 178 2HB ASP A 12 9.318 -7.194 0.473 1.00 0.00 H
|
| 189 |
+
ATOM 179 N LEU A 13 12.095 -8.703 2.684 1.00 0.00 N
|
| 190 |
+
ATOM 180 CA LEU A 13 12.800 -8.405 3.927 1.00 0.00 C
|
| 191 |
+
ATOM 181 C LEU A 13 13.403 -7.005 3.887 1.00 0.00 C
|
| 192 |
+
ATOM 182 O LEU A 13 13.555 -6.361 4.927 1.00 0.00 O
|
| 193 |
+
ATOM 183 CB LEU A 13 13.898 -9.440 4.181 1.00 0.00 C
|
| 194 |
+
ATOM 184 CG LEU A 13 13.431 -10.863 4.494 1.00 0.00 C
|
| 195 |
+
ATOM 185 CD1 LEU A 13 14.629 -11.796 4.635 1.00 0.00 C
|
| 196 |
+
ATOM 186 CD2 LEU A 13 12.581 -10.880 5.760 1.00 0.00 C
|
| 197 |
+
ATOM 187 H LEU A 13 12.578 -9.206 1.953 1.00 0.00 H
|
| 198 |
+
ATOM 188 HA LEU A 13 12.085 -8.447 4.748 1.00 0.00 H
|
| 199 |
+
ATOM 189 1HB LEU A 13 14.535 -9.494 3.300 1.00 0.00 H
|
| 200 |
+
ATOM 190 2HB LEU A 13 14.504 -9.104 5.022 1.00 0.00 H
|
| 201 |
+
ATOM 191 HG LEU A 13 12.835 -11.242 3.663 1.00 0.00 H
|
| 202 |
+
ATOM 192 1HD1 LEU A 13 14.280 -12.805 4.857 1.00 0.00 H
|
| 203 |
+
ATOM 193 2HD1 LEU A 13 15.194 -11.806 3.703 1.00 0.00 H
|
| 204 |
+
ATOM 194 3HD1 LEU A 13 15.269 -11.447 5.445 1.00 0.00 H
|
| 205 |
+
ATOM 195 1HD2 LEU A 13 12.257 -11.900 5.967 1.00 0.00 H
|
| 206 |
+
ATOM 196 2HD2 LEU A 13 13.170 -10.509 6.599 1.00 0.00 H
|
| 207 |
+
ATOM 197 3HD2 LEU A 13 11.707 -10.243 5.620 1.00 0.00 H
|
| 208 |
+
ATOM 198 N GLU A 14 13.458 -6.434 2.919 1.00 0.00 N
|
| 209 |
+
ATOM 199 CA GLU A 14 14.199 -5.180 2.811 1.00 0.00 C
|
| 210 |
+
ATOM 200 C GLU A 14 13.431 -4.028 3.453 1.00 0.00 C
|
| 211 |
+
ATOM 201 O GLU A 14 14.033 -3.113 4.017 1.00 0.00 O
|
| 212 |
+
ATOM 202 CB GLU A 14 14.501 -4.859 1.345 1.00 0.00 C
|
| 213 |
+
ATOM 203 CG GLU A 14 15.338 -3.603 1.151 1.00 0.00 C
|
| 214 |
+
ATOM 204 CD GLU A 14 15.631 -3.296 -0.309 1.00 0.00 C
|
| 215 |
+
ATOM 205 OE1 GLU A 14 16.446 -2.387 -0.587 1.00 0.00 O
|
| 216 |
+
ATOM 206 OE2 GLU A 14 15.040 -3.970 -1.182 1.00 0.00 O
|
| 217 |
+
ATOM 207 H GLU A 14 12.984 -6.797 2.104 1.00 0.00 H
|
| 218 |
+
ATOM 208 HA GLU A 14 15.143 -5.289 3.345 1.00 0.00 H
|
| 219 |
+
ATOM 209 1HB GLU A 14 15.033 -5.696 0.891 1.00 0.00 H
|
| 220 |
+
ATOM 210 2HB GLU A 14 13.565 -4.732 0.800 1.00 0.00 H
|
| 221 |
+
ATOM 211 1HG GLU A 14 14.809 -2.755 1.586 1.00 0.00 H
|
| 222 |
+
ATOM 212 2HG GLU A 14 16.280 -3.721 1.685 1.00 0.00 H
|
| 223 |
+
ATOM 213 N GLU A 15 12.395 -4.207 3.907 1.00 0.00 N
|
| 224 |
+
ATOM 214 CA GLU A 15 11.633 -3.111 4.497 1.00 0.00 C
|
| 225 |
+
ATOM 215 C GLU A 15 10.579 -3.632 5.470 1.00 0.00 C
|
| 226 |
+
ATOM 216 O GLU A 15 9.786 -2.862 6.011 1.00 0.00 O
|
| 227 |
+
ATOM 217 CB GLU A 15 10.969 -2.269 3.405 1.00 0.00 C
|
| 228 |
+
ATOM 218 CG GLU A 15 10.343 -0.979 3.917 1.00 0.00 C
|
| 229 |
+
ATOM 219 CD GLU A 15 9.758 -0.115 2.812 1.00 0.00 C
|
| 230 |
+
ATOM 220 OE1 GLU A 15 9.394 1.052 3.082 1.00 0.00 O
|
| 231 |
+
ATOM 221 OE2 GLU A 15 9.662 -0.610 1.666 1.00 0.00 O
|
| 232 |
+
ATOM 222 H GLU A 15 11.998 -5.136 3.902 1.00 0.00 H
|
| 233 |
+
ATOM 223 HA GLU A 15 12.319 -2.475 5.058 1.00 0.00 H
|
| 234 |
+
ATOM 224 1HB GLU A 15 11.707 -2.010 2.646 1.00 0.00 H
|
| 235 |
+
ATOM 225 2HB GLU A 15 10.189 -2.855 2.918 1.00 0.00 H
|
| 236 |
+
ATOM 226 1HG GLU A 15 9.550 -1.227 4.622 1.00 0.00 H
|
| 237 |
+
ATOM 227 2HG GLU A 15 11.100 -0.407 4.451 1.00 0.00 H
|
| 238 |
+
TER
|
| 239 |
+
score 37.075
|
| 240 |
+
silent_score 37.075
|
| 241 |
+
time 0
|
| 242 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_102_14_0001.pdb
ADDED
|
@@ -0,0 +1,285 @@
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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 ASN A 15 1.46
|
| 11 |
+
ATOM 1 N ARG A 1 0.647 -2.866 4.098 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ARG A 1 1.439 -3.978 3.586 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ARG A 1 1.834 -3.745 2.131 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ARG A 1 1.419 -2.764 1.514 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ARG A 1 0.667 -5.293 3.714 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG ARG A 1 0.430 -5.730 5.151 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD ARG A 1 -0.437 -6.980 5.225 1.00 0.00 C
|
| 18 |
+
ATOM 8 NE ARG A 1 0.313 -8.178 4.858 1.00 0.00 N
|
| 19 |
+
ATOM 9 CZ ARG A 1 0.220 -9.350 5.480 1.00 0.00 C
|
| 20 |
+
ATOM 10 NH1 ARG A 1 -0.595 -9.505 6.517 1.00 0.00 N
|
| 21 |
+
ATOM 11 NH2 ARG A 1 0.948 -10.375 5.062 1.00 0.00 N
|
| 22 |
+
ATOM 12 H ARG A 1 0.041 -2.361 3.466 1.00 0.00 H
|
| 23 |
+
ATOM 13 HA ARG A 1 2.353 -4.053 4.176 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HB ARG A 1 -0.301 -5.195 3.225 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HB ARG A 1 1.213 -6.087 3.203 1.00 0.00 H
|
| 26 |
+
ATOM 16 1HG ARG A 1 1.386 -5.948 5.628 1.00 0.00 H
|
| 27 |
+
ATOM 17 2HG ARG A 1 -0.074 -4.931 5.696 1.00 0.00 H
|
| 28 |
+
ATOM 18 1HD ARG A 1 -0.808 -7.105 6.242 1.00 0.00 H
|
| 29 |
+
ATOM 19 2HD ARG A 1 -1.279 -6.879 4.541 1.00 0.00 H
|
| 30 |
+
ATOM 20 HE ARG A 1 0.949 -8.113 4.075 1.00 0.00 H
|
| 31 |
+
ATOM 21 1HH1 ARG A 1 -1.153 -8.728 6.842 1.00 0.00 H
|
| 32 |
+
ATOM 22 2HH1 ARG A 1 -0.657 -10.400 6.981 1.00 0.00 H
|
| 33 |
+
ATOM 23 1HH2 ARG A 1 1.571 -10.264 4.273 1.00 0.00 H
|
| 34 |
+
ATOM 24 2HH2 ARG A 1 0.881 -11.266 5.531 1.00 0.00 H
|
| 35 |
+
ATOM 25 N MET A 2 2.793 -4.703 1.266 1.00 0.00 N
|
| 36 |
+
ATOM 26 CA MET A 2 3.342 -4.632 -0.085 1.00 0.00 C
|
| 37 |
+
ATOM 27 C MET A 2 2.568 -5.538 -1.036 1.00 0.00 C
|
| 38 |
+
ATOM 28 O MET A 2 2.430 -6.736 -0.784 1.00 0.00 O
|
| 39 |
+
ATOM 29 CB MET A 2 4.822 -5.016 -0.085 1.00 0.00 C
|
| 40 |
+
ATOM 30 CG MET A 2 5.518 -4.776 -1.416 1.00 0.00 C
|
| 41 |
+
ATOM 31 SD MET A 2 6.896 -3.572 -1.281 1.00 0.00 S
|
| 42 |
+
ATOM 32 CE MET A 2 7.425 -3.496 -3.015 1.00 0.00 C
|
| 43 |
+
ATOM 33 H MET A 2 3.019 -5.497 1.848 1.00 0.00 H
|
| 44 |
+
ATOM 34 HA MET A 2 3.249 -3.607 -0.443 1.00 0.00 H
|
| 45 |
+
ATOM 35 1HB MET A 2 5.346 -4.445 0.680 1.00 0.00 H
|
| 46 |
+
ATOM 36 2HB MET A 2 4.924 -6.072 0.167 1.00 0.00 H
|
| 47 |
+
ATOM 37 1HG MET A 2 5.916 -5.717 -1.793 1.00 0.00 H
|
| 48 |
+
ATOM 38 2HG MET A 2 4.797 -4.397 -2.140 1.00 0.00 H
|
| 49 |
+
ATOM 39 1HE MET A 2 8.262 -2.803 -3.110 1.00 0.00 H
|
| 50 |
+
ATOM 40 2HE MET A 2 7.735 -4.488 -3.345 1.00 0.00 H
|
| 51 |
+
ATOM 41 3HE MET A 2 6.596 -3.151 -3.634 1.00 0.00 H
|
| 52 |
+
ATOM 42 N LEU A 3 1.950 -5.119 -2.342 1.00 0.00 N
|
| 53 |
+
ATOM 43 CA LEU A 3 1.025 -5.917 -3.139 1.00 0.00 C
|
| 54 |
+
ATOM 44 C LEU A 3 0.560 -5.144 -4.368 1.00 0.00 C
|
| 55 |
+
ATOM 45 O LEU A 3 0.904 -3.971 -4.536 1.00 0.00 O
|
| 56 |
+
ATOM 46 CB LEU A 3 -0.183 -6.337 -2.298 1.00 0.00 C
|
| 57 |
+
ATOM 47 CG LEU A 3 0.107 -7.242 -1.100 1.00 0.00 C
|
| 58 |
+
ATOM 48 CD1 LEU A 3 -1.130 -7.363 -0.216 1.00 0.00 C
|
| 59 |
+
ATOM 49 CD2 LEU A 3 0.572 -8.617 -1.568 1.00 0.00 C
|
| 60 |
+
ATOM 50 H LEU A 3 2.217 -4.202 -2.670 1.00 0.00 H
|
| 61 |
+
ATOM 51 HA LEU A 3 1.544 -6.814 -3.475 1.00 0.00 H
|
| 62 |
+
ATOM 52 1HB LEU A 3 -0.670 -5.440 -1.918 1.00 0.00 H
|
| 63 |
+
ATOM 53 2HB LEU A 3 -0.888 -6.864 -2.941 1.00 0.00 H
|
| 64 |
+
ATOM 54 HG LEU A 3 0.889 -6.794 -0.487 1.00 0.00 H
|
| 65 |
+
ATOM 55 1HD1 LEU A 3 -0.909 -8.010 0.633 1.00 0.00 H
|
| 66 |
+
ATOM 56 2HD1 LEU A 3 -1.416 -6.376 0.146 1.00 0.00 H
|
| 67 |
+
ATOM 57 3HD1 LEU A 3 -1.949 -7.790 -0.793 1.00 0.00 H
|
| 68 |
+
ATOM 58 1HD2 LEU A 3 0.774 -9.247 -0.701 1.00 0.00 H
|
| 69 |
+
ATOM 59 2HD2 LEU A 3 -0.207 -9.077 -2.177 1.00 0.00 H
|
| 70 |
+
ATOM 60 3HD2 LEU A 3 1.481 -8.512 -2.160 1.00 0.00 H
|
| 71 |
+
ATOM 61 N SER A 4 -0.504 -5.965 -5.302 1.00 0.00 N
|
| 72 |
+
ATOM 62 CA SER A 4 -1.083 -5.396 -6.515 1.00 0.00 C
|
| 73 |
+
ATOM 63 C SER A 4 -1.886 -4.137 -6.206 1.00 0.00 C
|
| 74 |
+
ATOM 64 O SER A 4 -2.106 -3.805 -5.040 1.00 0.00 O
|
| 75 |
+
ATOM 65 CB SER A 4 -1.976 -6.421 -7.215 1.00 0.00 C
|
| 76 |
+
ATOM 66 OG SER A 4 -3.187 -6.604 -6.502 1.00 0.00 O
|
| 77 |
+
ATOM 67 H SER A 4 -0.766 -6.900 -5.024 1.00 0.00 H
|
| 78 |
+
ATOM 68 HA SER A 4 -0.271 -5.122 -7.191 1.00 0.00 H
|
| 79 |
+
ATOM 69 1HB SER A 4 -2.193 -6.083 -8.228 1.00 0.00 H
|
| 80 |
+
ATOM 70 2HB SER A 4 -1.448 -7.370 -7.293 1.00 0.00 H
|
| 81 |
+
ATOM 71 HG SER A 4 -3.136 -6.022 -5.740 1.00 0.00 H
|
| 82 |
+
ATOM 72 N ILE A 5 -2.342 -3.319 -7.177 1.00 0.00 N
|
| 83 |
+
ATOM 73 CA ILE A 5 -3.010 -2.032 -7.014 1.00 0.00 C
|
| 84 |
+
ATOM 74 C ILE A 5 -4.214 -2.190 -6.088 1.00 0.00 C
|
| 85 |
+
ATOM 75 O ILE A 5 -4.349 -1.458 -5.104 1.00 0.00 O
|
| 86 |
+
ATOM 76 CB ILE A 5 -3.453 -1.449 -8.374 1.00 0.00 C
|
| 87 |
+
ATOM 77 CG1 ILE A 5 -2.230 -1.049 -9.207 1.00 0.00 C
|
| 88 |
+
ATOM 78 CG2 ILE A 5 -4.391 -0.255 -8.171 1.00 0.00 C
|
| 89 |
+
ATOM 79 CD1 ILE A 5 -2.560 -0.643 -10.637 1.00 0.00 C
|
| 90 |
+
ATOM 80 H ILE A 5 -2.183 -3.676 -8.108 1.00 0.00 H
|
| 91 |
+
ATOM 81 HA ILE A 5 -2.309 -1.334 -6.557 1.00 0.00 H
|
| 92 |
+
ATOM 82 HB ILE A 5 -3.977 -2.215 -8.945 1.00 0.00 H
|
| 93 |
+
ATOM 83 1HG1 ILE A 5 -1.720 -0.215 -8.726 1.00 0.00 H
|
| 94 |
+
ATOM 84 2HG1 ILE A 5 -1.528 -1.882 -9.246 1.00 0.00 H
|
| 95 |
+
ATOM 85 1HG2 ILE A 5 -4.691 0.141 -9.141 1.00 0.00 H
|
| 96 |
+
ATOM 86 2HG2 ILE A 5 -5.275 -0.576 -7.622 1.00 0.00 H
|
| 97 |
+
ATOM 87 3HG2 ILE A 5 -3.875 0.521 -7.606 1.00 0.00 H
|
| 98 |
+
ATOM 88 1HD1 ILE A 5 -1.642 -0.375 -11.160 1.00 0.00 H
|
| 99 |
+
ATOM 89 2HD1 ILE A 5 -3.040 -1.477 -11.151 1.00 0.00 H
|
| 100 |
+
ATOM 90 3HD1 ILE A 5 -3.233 0.213 -10.626 1.00 0.00 H
|
| 101 |
+
ATOM 91 N ARG A 6 -5.283 -3.206 -6.496 1.00 0.00 N
|
| 102 |
+
ATOM 92 CA ARG A 6 -6.420 -3.393 -5.601 1.00 0.00 C
|
| 103 |
+
ATOM 93 C ARG A 6 -5.959 -3.805 -4.208 1.00 0.00 C
|
| 104 |
+
ATOM 94 O ARG A 6 -6.478 -3.311 -3.205 1.00 0.00 O
|
| 105 |
+
ATOM 95 CB ARG A 6 -7.382 -4.441 -6.166 1.00 0.00 C
|
| 106 |
+
ATOM 96 CG ARG A 6 -8.666 -4.592 -5.366 1.00 0.00 C
|
| 107 |
+
ATOM 97 CD ARG A 6 -9.632 -5.565 -6.029 1.00 0.00 C
|
| 108 |
+
ATOM 98 NE ARG A 6 -10.394 -4.924 -7.097 1.00 0.00 N
|
| 109 |
+
ATOM 99 CZ ARG A 6 -11.710 -5.029 -7.257 1.00 0.00 C
|
| 110 |
+
ATOM 100 NH1 ARG A 6 -12.440 -5.755 -6.417 1.00 0.00 N
|
| 111 |
+
ATOM 101 NH2 ARG A 6 -12.302 -4.404 -8.264 1.00 0.00 N
|
| 112 |
+
ATOM 102 H ARG A 6 -5.234 -3.745 -7.349 1.00 0.00 H
|
| 113 |
+
ATOM 103 HA ARG A 6 -6.951 -2.445 -5.513 1.00 0.00 H
|
| 114 |
+
ATOM 104 1HB ARG A 6 -7.648 -4.176 -7.188 1.00 0.00 H
|
| 115 |
+
ATOM 105 2HB ARG A 6 -6.886 -5.411 -6.198 1.00 0.00 H
|
| 116 |
+
ATOM 106 1HG ARG A 6 -8.432 -4.967 -4.369 1.00 0.00 H
|
| 117 |
+
ATOM 107 2HG ARG A 6 -9.159 -3.623 -5.283 1.00 0.00 H
|
| 118 |
+
ATOM 108 1HD ARG A 6 -9.074 -6.397 -6.457 1.00 0.00 H
|
| 119 |
+
ATOM 109 2HD ARG A 6 -10.334 -5.944 -5.287 1.00 0.00 H
|
| 120 |
+
ATOM 110 HE ARG A 6 -9.885 -4.359 -7.764 1.00 0.00 H
|
| 121 |
+
ATOM 111 1HH1 ARG A 6 -11.996 -6.235 -5.647 1.00 0.00 H
|
| 122 |
+
ATOM 112 2HH1 ARG A 6 -13.438 -5.827 -6.549 1.00 0.00 H
|
| 123 |
+
ATOM 113 1HH2 ARG A 6 -11.754 -3.850 -8.907 1.00 0.00 H
|
| 124 |
+
ATOM 114 2HH2 ARG A 6 -13.300 -4.481 -8.389 1.00 0.00 H
|
| 125 |
+
ATOM 115 N GLU A 7 -5.063 -4.752 -4.126 1.00 0.00 N
|
| 126 |
+
ATOM 116 CA GLU A 7 -4.503 -5.179 -2.847 1.00 0.00 C
|
| 127 |
+
ATOM 117 C GLU A 7 -3.787 -4.028 -2.147 1.00 0.00 C
|
| 128 |
+
ATOM 118 O GLU A 7 -3.875 -3.886 -0.925 1.00 0.00 O
|
| 129 |
+
ATOM 119 CB GLU A 7 -3.542 -6.353 -3.046 1.00 0.00 C
|
| 130 |
+
ATOM 120 CG GLU A 7 -4.232 -7.656 -3.425 1.00 0.00 C
|
| 131 |
+
ATOM 121 CD GLU A 7 -3.259 -8.787 -3.716 1.00 0.00 C
|
| 132 |
+
ATOM 122 OE1 GLU A 7 -3.560 -9.951 -3.366 1.00 0.00 O
|
| 133 |
+
ATOM 123 OE2 GLU A 7 -2.188 -8.508 -4.298 1.00 0.00 O
|
| 134 |
+
ATOM 124 H GLU A 7 -4.750 -5.201 -4.975 1.00 0.00 H
|
| 135 |
+
ATOM 125 HA GLU A 7 -5.320 -5.504 -2.203 1.00 0.00 H
|
| 136 |
+
ATOM 126 1HB GLU A 7 -2.825 -6.108 -3.830 1.00 0.00 H
|
| 137 |
+
ATOM 127 2HB GLU A 7 -2.978 -6.522 -2.128 1.00 0.00 H
|
| 138 |
+
ATOM 128 1HG GLU A 7 -4.886 -7.960 -2.608 1.00 0.00 H
|
| 139 |
+
ATOM 129 2HG GLU A 7 -4.851 -7.484 -4.304 1.00 0.00 H
|
| 140 |
+
ATOM 130 N LYS A 8 -3.234 -3.128 -2.911 1.00 0.00 N
|
| 141 |
+
ATOM 131 CA LYS A 8 -2.538 -1.967 -2.365 1.00 0.00 C
|
| 142 |
+
ATOM 132 C LYS A 8 -3.503 -1.046 -1.623 1.00 0.00 C
|
| 143 |
+
ATOM 133 O LYS A 8 -3.187 -0.553 -0.537 1.00 0.00 O
|
| 144 |
+
ATOM 134 CB LYS A 8 -1.829 -1.194 -3.478 1.00 0.00 C
|
| 145 |
+
ATOM 135 CG LYS A 8 -0.880 -0.115 -2.975 1.00 0.00 C
|
| 146 |
+
ATOM 136 CD LYS A 8 0.572 -0.465 -3.273 1.00 0.00 C
|
| 147 |
+
ATOM 137 CE LYS A 8 1.519 0.634 -2.810 1.00 0.00 C
|
| 148 |
+
ATOM 138 NZ LYS A 8 2.944 0.300 -3.109 1.00 0.00 N
|
| 149 |
+
ATOM 139 H LYS A 8 -3.291 -3.241 -3.913 1.00 0.00 H
|
| 150 |
+
ATOM 140 HA LYS A 8 -1.790 -2.316 -1.652 1.00 0.00 H
|
| 151 |
+
ATOM 141 1HB LYS A 8 -1.257 -1.887 -4.095 1.00 0.00 H
|
| 152 |
+
ATOM 142 2HB LYS A 8 -2.571 -0.719 -4.121 1.00 0.00 H
|
| 153 |
+
ATOM 143 1HG LYS A 8 -1.120 0.834 -3.456 1.00 0.00 H
|
| 154 |
+
ATOM 144 2HG LYS A 8 -1.001 0.003 -1.899 1.00 0.00 H
|
| 155 |
+
ATOM 145 1HD LYS A 8 0.834 -1.394 -2.765 1.00 0.00 H
|
| 156 |
+
ATOM 146 2HD LYS A 8 0.699 -0.609 -4.346 1.00 0.00 H
|
| 157 |
+
ATOM 147 1HE LYS A 8 1.263 1.568 -3.308 1.00 0.00 H
|
| 158 |
+
ATOM 148 2HE LYS A 8 1.410 0.780 -1.735 1.00 0.00 H
|
| 159 |
+
ATOM 149 1HZ LYS A 8 3.541 1.050 -2.788 1.00 0.00 H
|
| 160 |
+
ATOM 150 2HZ LYS A 8 3.196 -0.557 -2.636 1.00 0.00 H
|
| 161 |
+
ATOM 151 3HZ LYS A 8 3.060 0.181 -4.105 1.00 0.00 H
|
| 162 |
+
ATOM 152 N LEU A 9 -4.709 -0.814 -2.471 1.00 0.00 N
|
| 163 |
+
ATOM 153 CA LEU A 9 -5.708 0.036 -1.832 1.00 0.00 C
|
| 164 |
+
ATOM 154 C LEU A 9 -6.145 -0.551 -0.494 1.00 0.00 C
|
| 165 |
+
ATOM 155 O LEU A 9 -6.260 0.172 0.499 1.00 0.00 O
|
| 166 |
+
ATOM 156 CB LEU A 9 -6.923 0.216 -2.745 1.00 0.00 C
|
| 167 |
+
ATOM 157 CG LEU A 9 -6.707 1.060 -4.002 1.00 0.00 C
|
| 168 |
+
ATOM 158 CD1 LEU A 9 -7.957 1.039 -4.876 1.00 0.00 C
|
| 169 |
+
ATOM 159 CD2 LEU A 9 -6.333 2.490 -3.629 1.00 0.00 C
|
| 170 |
+
ATOM 160 H LEU A 9 -4.888 -1.172 -3.398 1.00 0.00 H
|
| 171 |
+
ATOM 161 HA LEU A 9 -5.263 1.013 -1.648 1.00 0.00 H
|
| 172 |
+
ATOM 162 1HB LEU A 9 -7.264 -0.767 -3.067 1.00 0.00 H
|
| 173 |
+
ATOM 163 2HB LEU A 9 -7.722 0.685 -2.171 1.00 0.00 H
|
| 174 |
+
ATOM 164 HG LEU A 9 -5.902 0.628 -4.597 1.00 0.00 H
|
| 175 |
+
ATOM 165 1HD1 LEU A 9 -7.788 1.644 -5.767 1.00 0.00 H
|
| 176 |
+
ATOM 166 2HD1 LEU A 9 -8.177 0.013 -5.171 1.00 0.00 H
|
| 177 |
+
ATOM 167 3HD1 LEU A 9 -8.799 1.445 -4.316 1.00 0.00 H
|
| 178 |
+
ATOM 168 1HD2 LEU A 9 -6.182 3.075 -4.537 1.00 0.00 H
|
| 179 |
+
ATOM 169 2HD2 LEU A 9 -7.135 2.934 -3.040 1.00 0.00 H
|
| 180 |
+
ATOM 170 3HD2 LEU A 9 -5.413 2.485 -3.044 1.00 0.00 H
|
| 181 |
+
ATOM 171 N ASN A 10 -6.497 -1.811 -0.523 1.00 0.00 N
|
| 182 |
+
ATOM 172 CA ASN A 10 -6.858 -2.512 0.704 1.00 0.00 C
|
| 183 |
+
ATOM 173 C ASN A 10 -5.697 -2.546 1.693 1.00 0.00 C
|
| 184 |
+
ATOM 174 O ASN A 10 -5.897 -2.386 2.899 1.00 0.00 O
|
| 185 |
+
ATOM 175 CB ASN A 10 -7.332 -3.933 0.392 1.00 0.00 C
|
| 186 |
+
ATOM 176 CG ASN A 10 -8.746 -3.971 -0.152 1.00 0.00 C
|
| 187 |
+
ATOM 177 OD1 ASN A 10 -9.540 -3.056 0.084 1.00 0.00 O
|
| 188 |
+
ATOM 178 ND2 ASN A 10 -9.072 -5.029 -0.885 1.00 0.00 N
|
| 189 |
+
ATOM 179 H ASN A 10 -6.522 -2.311 -1.400 1.00 0.00 H
|
| 190 |
+
ATOM 180 HA ASN A 10 -7.674 -1.971 1.185 1.00 0.00 H
|
| 191 |
+
ATOM 181 1HB ASN A 10 -6.662 -4.388 -0.339 1.00 0.00 H
|
| 192 |
+
ATOM 182 2HB ASN A 10 -7.288 -4.538 1.298 1.00 0.00 H
|
| 193 |
+
ATOM 183 1HD2 ASN A 10 -9.992 -5.107 -1.270 1.00 0.00 H
|
| 194 |
+
ATOM 184 2HD2 ASN A 10 -8.398 -5.748 -1.052 1.00 0.00 H
|
| 195 |
+
ATOM 185 N GLU A 11 -4.377 -2.671 1.159 1.00 0.00 N
|
| 196 |
+
ATOM 186 CA GLU A 11 -3.205 -2.668 2.029 1.00 0.00 C
|
| 197 |
+
ATOM 187 C GLU A 11 -3.002 -1.301 2.677 1.00 0.00 C
|
| 198 |
+
ATOM 188 O GLU A 11 -2.677 -1.213 3.863 1.00 0.00 O
|
| 199 |
+
ATOM 189 CB GLU A 11 -1.953 -3.069 1.245 1.00 0.00 C
|
| 200 |
+
ATOM 190 CG GLU A 11 -0.719 -3.262 2.115 1.00 0.00 C
|
| 201 |
+
ATOM 191 CD GLU A 11 0.559 -3.442 1.312 1.00 0.00 C
|
| 202 |
+
ATOM 192 OE1 GLU A 11 1.662 -3.343 1.895 1.00 0.00 O
|
| 203 |
+
ATOM 193 OE2 GLU A 11 0.457 -3.683 0.088 1.00 0.00 O
|
| 204 |
+
ATOM 194 H GLU A 11 -4.249 -2.763 0.161 1.00 0.00 H
|
| 205 |
+
ATOM 195 HA GLU A 11 -3.364 -3.395 2.826 1.00 0.00 H
|
| 206 |
+
ATOM 196 1HB GLU A 11 -2.141 -4.000 0.710 1.00 0.00 H
|
| 207 |
+
ATOM 197 2HB GLU A 11 -1.729 -2.304 0.501 1.00 0.00 H
|
| 208 |
+
ATOM 198 1HG GLU A 11 -0.604 -2.393 2.763 1.00 0.00 H
|
| 209 |
+
ATOM 199 2HG GLU A 11 -0.867 -4.136 2.748 1.00 0.00 H
|
| 210 |
+
ATOM 200 N ILE A 12 -3.097 -0.248 1.921 1.00 0.00 N
|
| 211 |
+
ATOM 201 CA ILE A 12 -3.015 1.104 2.461 1.00 0.00 C
|
| 212 |
+
ATOM 202 C ILE A 12 -3.926 1.230 3.679 1.00 0.00 C
|
| 213 |
+
ATOM 203 O ILE A 12 -3.531 1.793 4.703 1.00 0.00 O
|
| 214 |
+
ATOM 204 CB ILE A 12 -3.392 2.161 1.398 1.00 0.00 C
|
| 215 |
+
ATOM 205 CG1 ILE A 12 -2.315 2.230 0.308 1.00 0.00 C
|
| 216 |
+
ATOM 206 CG2 ILE A 12 -3.600 3.531 2.049 1.00 0.00 C
|
| 217 |
+
ATOM 207 CD1 ILE A 12 -2.709 3.070 -0.898 1.00 0.00 C
|
| 218 |
+
ATOM 208 H ILE A 12 -3.232 -0.374 0.928 1.00 0.00 H
|
| 219 |
+
ATOM 209 HA ILE A 12 -1.988 1.289 2.775 1.00 0.00 H
|
| 220 |
+
ATOM 210 HB ILE A 12 -4.315 1.864 0.901 1.00 0.00 H
|
| 221 |
+
ATOM 211 1HG1 ILE A 12 -1.399 2.646 0.727 1.00 0.00 H
|
| 222 |
+
ATOM 212 2HG1 ILE A 12 -2.086 1.223 -0.041 1.00 0.00 H
|
| 223 |
+
ATOM 213 1HG2 ILE A 12 -3.864 4.261 1.284 1.00 0.00 H
|
| 224 |
+
ATOM 214 2HG2 ILE A 12 -4.403 3.467 2.782 1.00 0.00 H
|
| 225 |
+
ATOM 215 3HG2 ILE A 12 -2.680 3.842 2.545 1.00 0.00 H
|
| 226 |
+
ATOM 216 1HD1 ILE A 12 -1.895 3.069 -1.624 1.00 0.00 H
|
| 227 |
+
ATOM 217 2HD1 ILE A 12 -3.605 2.650 -1.357 1.00 0.00 H
|
| 228 |
+
ATOM 218 3HD1 ILE A 12 -2.909 4.092 -0.580 1.00 0.00 H
|
| 229 |
+
ATOM 219 N ARG A 13 -4.905 0.612 3.586 1.00 0.00 N
|
| 230 |
+
ATOM 220 CA ARG A 13 -5.830 0.593 4.714 1.00 0.00 C
|
| 231 |
+
ATOM 221 C ARG A 13 -5.302 -0.288 5.841 1.00 0.00 C
|
| 232 |
+
ATOM 222 O ARG A 13 -5.435 0.054 7.018 1.00 0.00 O
|
| 233 |
+
ATOM 223 CB ARG A 13 -7.210 0.104 4.269 1.00 0.00 C
|
| 234 |
+
ATOM 224 CG ARG A 13 -8.283 0.231 5.339 1.00 0.00 C
|
| 235 |
+
ATOM 225 CD ARG A 13 -9.645 -0.216 4.828 1.00 0.00 C
|
| 236 |
+
ATOM 226 NE ARG A 13 -10.673 -0.099 5.858 1.00 0.00 N
|
| 237 |
+
ATOM 227 CZ ARG A 13 -11.907 0.353 5.651 1.00 0.00 C
|
| 238 |
+
ATOM 228 NH1 ARG A 13 -12.292 0.741 4.440 1.00 0.00 N
|
| 239 |
+
ATOM 229 NH2 ARG A 13 -12.762 0.418 6.660 1.00 0.00 N
|
| 240 |
+
ATOM 230 H ARG A 13 -5.135 0.090 2.753 1.00 0.00 H
|
| 241 |
+
ATOM 231 HA ARG A 13 -5.928 1.609 5.098 1.00 0.00 H
|
| 242 |
+
ATOM 232 1HB ARG A 13 -7.533 0.670 3.397 1.00 0.00 H
|
| 243 |
+
ATOM 233 2HB ARG A 13 -7.147 -0.944 3.974 1.00 0.00 H
|
| 244 |
+
ATOM 234 1HG ARG A 13 -8.018 -0.390 6.195 1.00 0.00 H
|
| 245 |
+
ATOM 235 2HG ARG A 13 -8.361 1.272 5.655 1.00 0.00 H
|
| 246 |
+
ATOM 236 1HD ARG A 13 -9.937 0.404 3.981 1.00 0.00 H
|
| 247 |
+
ATOM 237 2HD ARG A 13 -9.592 -1.258 4.514 1.00 0.00 H
|
| 248 |
+
ATOM 238 HE ARG A 13 -10.431 -0.382 6.798 1.00 0.00 H
|
| 249 |
+
ATOM 239 1HH1 ARG A 13 -11.645 0.694 3.665 1.00 0.00 H
|
| 250 |
+
ATOM 240 2HH1 ARG A 13 -13.231 1.082 4.294 1.00 0.00 H
|
| 251 |
+
ATOM 241 1HH2 ARG A 13 -12.476 0.125 7.584 1.00 0.00 H
|
| 252 |
+
ATOM 242 2HH2 ARG A 13 -13.699 0.760 6.506 1.00 0.00 H
|
| 253 |
+
ATOM 243 N ASN A 14 -4.445 -1.298 5.284 1.00 0.00 N
|
| 254 |
+
ATOM 244 CA ASN A 14 -3.988 -2.252 6.290 1.00 0.00 C
|
| 255 |
+
ATOM 245 C ASN A 14 -2.475 -2.181 6.483 1.00 0.00 C
|
| 256 |
+
ATOM 246 O ASN A 14 -1.908 -2.949 7.262 1.00 0.00 O
|
| 257 |
+
ATOM 247 CB ASN A 14 -4.408 -3.673 5.912 1.00 0.00 C
|
| 258 |
+
ATOM 248 CG ASN A 14 -5.912 -3.867 5.951 1.00 0.00 C
|
| 259 |
+
ATOM 249 OD1 ASN A 14 -6.564 -3.560 6.952 1.00 0.00 O
|
| 260 |
+
ATOM 250 ND2 ASN A 14 -6.472 -4.377 4.861 1.00 0.00 N
|
| 261 |
+
ATOM 251 H ASN A 14 -4.144 -1.410 4.327 1.00 0.00 H
|
| 262 |
+
ATOM 252 HA ASN A 14 -4.449 -1.995 7.245 1.00 0.00 H
|
| 263 |
+
ATOM 253 1HB ASN A 14 -4.050 -3.904 4.908 1.00 0.00 H
|
| 264 |
+
ATOM 254 2HB ASN A 14 -3.944 -4.384 6.596 1.00 0.00 H
|
| 265 |
+
ATOM 255 1HD2 ASN A 14 -7.461 -4.527 4.830 1.00 0.00 H
|
| 266 |
+
ATOM 256 2HD2 ASN A 14 -5.906 -4.611 4.071 1.00 0.00 H
|
| 267 |
+
ATOM 257 N ASN A 15 -1.651 -1.402 5.749 1.00 0.00 N
|
| 268 |
+
ATOM 258 CA ASN A 15 -0.221 -1.116 5.791 1.00 0.00 C
|
| 269 |
+
ATOM 259 C ASN A 15 0.608 -2.356 5.470 1.00 0.00 C
|
| 270 |
+
ATOM 260 O ASN A 15 1.245 -2.934 6.351 1.00 0.00 O
|
| 271 |
+
ATOM 261 CB ASN A 15 0.174 -0.552 7.157 1.00 0.00 C
|
| 272 |
+
ATOM 262 CG ASN A 15 1.360 0.389 7.080 1.00 0.00 C
|
| 273 |
+
ATOM 263 OD1 ASN A 15 1.573 1.057 6.065 1.00 0.00 O
|
| 274 |
+
ATOM 264 ND2 ASN A 15 2.141 0.449 8.152 1.00 0.00 N
|
| 275 |
+
ATOM 265 H ASN A 15 -2.221 -0.958 5.043 1.00 0.00 H
|
| 276 |
+
ATOM 266 HA ASN A 15 0.005 -0.370 5.028 1.00 0.00 H
|
| 277 |
+
ATOM 267 1HB ASN A 15 -0.672 -0.016 7.588 1.00 0.00 H
|
| 278 |
+
ATOM 268 2HB ASN A 15 0.420 -1.372 7.832 1.00 0.00 H
|
| 279 |
+
ATOM 269 1HD2 ASN A 15 2.938 1.053 8.157 1.00 0.00 H
|
| 280 |
+
ATOM 270 2HD2 ASN A 15 1.932 -0.110 8.954 1.00 0.00 H
|
| 281 |
+
TER
|
| 282 |
+
score 1218.56
|
| 283 |
+
silent_score 1218.56
|
| 284 |
+
time 0
|
| 285 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_102_158_0001.pdb
ADDED
|
@@ -0,0 +1,265 @@
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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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|
|
|
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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 SER A 15 1.23
|
| 11 |
+
ATOM 1 N PRO A 1 2.926 1.807 -1.773 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA PRO A 1 2.635 1.722 -3.206 1.00 0.00 C
|
| 13 |
+
ATOM 3 C PRO A 1 2.721 0.295 -3.742 1.00 0.00 C
|
| 14 |
+
ATOM 4 O PRO A 1 2.227 -0.001 -4.830 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB PRO A 1 3.710 2.609 -3.838 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG PRO A 1 4.448 3.199 -2.679 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD PRO A 1 3.970 2.534 -1.420 1.00 0.00 C
|
| 18 |
+
ATOM 8 HA PRO A 1 1.631 2.129 -3.396 1.00 0.00 H
|
| 19 |
+
ATOM 9 1HB PRO A 1 4.360 2.006 -4.489 1.00 0.00 H
|
| 20 |
+
ATOM 10 2HB PRO A 1 3.240 3.375 -4.473 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HG PRO A 1 5.531 3.054 -2.805 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HG PRO A 1 4.276 4.284 -2.632 1.00 0.00 H
|
| 23 |
+
ATOM 13 1HD PRO A 1 4.768 1.892 -1.019 1.00 0.00 H
|
| 24 |
+
ATOM 14 2HD PRO A 1 3.683 3.301 -0.686 1.00 0.00 H
|
| 25 |
+
ATOM 15 N GLN A 2 3.332 -0.629 -3.030 1.00 0.00 N
|
| 26 |
+
ATOM 16 CA GLN A 2 3.583 -1.980 -3.521 1.00 0.00 C
|
| 27 |
+
ATOM 17 C GLN A 2 2.951 -3.025 -2.605 1.00 0.00 C
|
| 28 |
+
ATOM 18 O GLN A 2 2.876 -4.203 -2.958 1.00 0.00 O
|
| 29 |
+
ATOM 19 CB GLN A 2 5.086 -2.235 -3.649 1.00 0.00 C
|
| 30 |
+
ATOM 20 CG GLN A 2 5.744 -1.470 -4.790 1.00 0.00 C
|
| 31 |
+
ATOM 21 CD GLN A 2 5.965 -0.005 -4.463 1.00 0.00 C
|
| 32 |
+
ATOM 22 OE1 GLN A 2 6.222 0.356 -3.310 1.00 0.00 O
|
| 33 |
+
ATOM 23 NE2 GLN A 2 5.867 0.850 -5.476 1.00 0.00 N
|
| 34 |
+
ATOM 24 H GLN A 2 3.637 -0.379 -2.100 1.00 0.00 H
|
| 35 |
+
ATOM 25 HA GLN A 2 3.128 -2.080 -4.506 1.00 0.00 H
|
| 36 |
+
ATOM 26 1HB GLN A 2 5.583 -1.955 -2.720 1.00 0.00 H
|
| 37 |
+
ATOM 27 2HB GLN A 2 5.262 -3.299 -3.806 1.00 0.00 H
|
| 38 |
+
ATOM 28 1HG GLN A 2 6.714 -1.920 -5.004 1.00 0.00 H
|
| 39 |
+
ATOM 29 2HG GLN A 2 5.103 -1.528 -5.670 1.00 0.00 H
|
| 40 |
+
ATOM 30 1HE2 GLN A 2 6.003 1.829 -5.320 1.00 0.00 H
|
| 41 |
+
ATOM 31 2HE2 GLN A 2 5.657 0.515 -6.395 1.00 0.00 H
|
| 42 |
+
ATOM 32 N ARG A 3 2.513 -2.733 -1.695 1.00 0.00 N
|
| 43 |
+
ATOM 33 CA ARG A 3 1.989 -3.698 -0.733 1.00 0.00 C
|
| 44 |
+
ATOM 34 C ARG A 3 0.514 -3.984 -0.994 1.00 0.00 C
|
| 45 |
+
ATOM 35 O ARG A 3 -0.200 -3.142 -1.542 1.00 0.00 O
|
| 46 |
+
ATOM 36 CB ARG A 3 2.180 -3.190 0.697 1.00 0.00 C
|
| 47 |
+
ATOM 37 CG ARG A 3 3.582 -3.407 1.246 1.00 0.00 C
|
| 48 |
+
ATOM 38 CD ARG A 3 3.650 -3.136 2.742 1.00 0.00 C
|
| 49 |
+
ATOM 39 NE ARG A 3 4.408 -4.168 3.443 1.00 0.00 N
|
| 50 |
+
ATOM 40 CZ ARG A 3 4.796 -4.093 4.713 1.00 0.00 C
|
| 51 |
+
ATOM 41 NH1 ARG A 3 4.504 -3.028 5.450 1.00 0.00 N
|
| 52 |
+
ATOM 42 NH2 ARG A 3 5.483 -5.091 5.251 1.00 0.00 N
|
| 53 |
+
ATOM 43 H ARG A 3 2.455 -1.747 -1.484 1.00 0.00 H
|
| 54 |
+
ATOM 44 HA ARG A 3 2.539 -4.633 -0.846 1.00 0.00 H
|
| 55 |
+
ATOM 45 1HB ARG A 3 1.962 -2.124 0.736 1.00 0.00 H
|
| 56 |
+
ATOM 46 2HB ARG A 3 1.475 -3.693 1.359 1.00 0.00 H
|
| 57 |
+
ATOM 47 1HG ARG A 3 3.886 -4.439 1.071 1.00 0.00 H
|
| 58 |
+
ATOM 48 2HG ARG A 3 4.278 -2.734 0.744 1.00 0.00 H
|
| 59 |
+
ATOM 49 1HD ARG A 3 4.135 -2.176 2.916 1.00 0.00 H
|
| 60 |
+
ATOM 50 2HD ARG A 3 2.642 -3.112 3.153 1.00 0.00 H
|
| 61 |
+
ATOM 51 HE ARG A 3 4.657 -5.001 2.926 1.00 0.00 H
|
| 62 |
+
ATOM 52 1HH1 ARG A 3 3.982 -2.263 5.047 1.00 0.00 H
|
| 63 |
+
ATOM 53 2HH1 ARG A 3 4.804 -2.983 6.413 1.00 0.00 H
|
| 64 |
+
ATOM 54 1HH2 ARG A 3 5.710 -5.905 4.696 1.00 0.00 H
|
| 65 |
+
ATOM 55 2HH2 ARG A 3 5.779 -5.038 6.214 1.00 0.00 H
|
| 66 |
+
ATOM 56 N SER A 4 0.278 -5.370 -0.601 1.00 0.00 N
|
| 67 |
+
ATOM 57 CA SER A 4 -1.093 -5.822 -0.814 1.00 0.00 C
|
| 68 |
+
ATOM 58 C SER A 4 -2.079 -5.008 0.018 1.00 0.00 C
|
| 69 |
+
ATOM 59 O SER A 4 -1.697 -4.391 1.014 1.00 0.00 O
|
| 70 |
+
ATOM 60 CB SER A 4 -1.228 -7.306 -0.471 1.00 0.00 C
|
| 71 |
+
ATOM 61 OG SER A 4 -1.182 -7.505 0.932 1.00 0.00 O
|
| 72 |
+
ATOM 62 H SER A 4 0.953 -6.013 -0.212 1.00 0.00 H
|
| 73 |
+
ATOM 63 HA SER A 4 -1.343 -5.684 -1.867 1.00 0.00 H
|
| 74 |
+
ATOM 64 1HB SER A 4 -2.170 -7.686 -0.866 1.00 0.00 H
|
| 75 |
+
ATOM 65 2HB SER A 4 -0.424 -7.864 -0.948 1.00 0.00 H
|
| 76 |
+
ATOM 66 HG SER A 4 -1.075 -6.633 1.320 1.00 0.00 H
|
| 77 |
+
ATOM 67 N ARG A 5 -3.201 -4.994 -0.649 1.00 0.00 N
|
| 78 |
+
ATOM 68 CA ARG A 5 -4.277 -4.229 -0.028 1.00 0.00 C
|
| 79 |
+
ATOM 69 C ARG A 5 -4.633 -4.798 1.342 1.00 0.00 C
|
| 80 |
+
ATOM 70 O ARG A 5 -4.876 -4.046 2.288 1.00 0.00 O
|
| 81 |
+
ATOM 71 CB ARG A 5 -5.515 -4.215 -0.927 1.00 0.00 C
|
| 82 |
+
ATOM 72 CG ARG A 5 -6.623 -3.296 -0.435 1.00 0.00 C
|
| 83 |
+
ATOM 73 CD ARG A 5 -7.483 -2.785 -1.583 1.00 0.00 C
|
| 84 |
+
ATOM 74 NE ARG A 5 -8.492 -1.837 -1.119 1.00 0.00 N
|
| 85 |
+
ATOM 75 CZ ARG A 5 -9.408 -1.265 -1.895 1.00 0.00 C
|
| 86 |
+
ATOM 76 NH1 ARG A 5 -9.460 -1.535 -3.195 1.00 0.00 N
|
| 87 |
+
ATOM 77 NH2 ARG A 5 -10.279 -0.416 -1.369 1.00 0.00 N
|
| 88 |
+
ATOM 78 H ARG A 5 -3.372 -5.457 -1.530 1.00 0.00 H
|
| 89 |
+
ATOM 79 HA ARG A 5 -3.936 -3.202 0.111 1.00 0.00 H
|
| 90 |
+
ATOM 80 1HB ARG A 5 -5.232 -3.899 -1.930 1.00 0.00 H
|
| 91 |
+
ATOM 81 2HB ARG A 5 -5.920 -5.224 -1.004 1.00 0.00 H
|
| 92 |
+
ATOM 82 1HG ARG A 5 -7.265 -3.839 0.259 1.00 0.00 H
|
| 93 |
+
ATOM 83 2HG ARG A 5 -6.184 -2.437 0.073 1.00 0.00 H
|
| 94 |
+
ATOM 84 1HD ARG A 5 -6.851 -2.283 -2.315 1.00 0.00 H
|
| 95 |
+
ATOM 85 2HD ARG A 5 -7.992 -3.623 -2.057 1.00 0.00 H
|
| 96 |
+
ATOM 86 HE ARG A 5 -8.495 -1.597 -0.136 1.00 0.00 H
|
| 97 |
+
ATOM 87 1HH1 ARG A 5 -8.799 -2.181 -3.604 1.00 0.00 H
|
| 98 |
+
ATOM 88 2HH1 ARG A 5 -10.160 -1.095 -3.774 1.00 0.00 H
|
| 99 |
+
ATOM 89 1HH2 ARG A 5 -10.246 -0.205 -0.381 1.00 0.00 H
|
| 100 |
+
ATOM 90 2HH2 ARG A 5 -10.975 0.020 -1.955 1.00 0.00 H
|
| 101 |
+
ATOM 91 N LEU A 6 -4.569 -6.158 1.362 1.00 0.00 N
|
| 102 |
+
ATOM 92 CA LEU A 6 -4.934 -6.875 2.579 1.00 0.00 C
|
| 103 |
+
ATOM 93 C LEU A 6 -4.021 -6.483 3.735 1.00 0.00 C
|
| 104 |
+
ATOM 94 O LEU A 6 -4.493 -6.215 4.842 1.00 0.00 O
|
| 105 |
+
ATOM 95 CB LEU A 6 -4.868 -8.387 2.350 1.00 0.00 C
|
| 106 |
+
ATOM 96 CG LEU A 6 -5.359 -9.268 3.500 1.00 0.00 C
|
| 107 |
+
ATOM 97 CD1 LEU A 6 -6.884 -9.280 3.544 1.00 0.00 C
|
| 108 |
+
ATOM 98 CD2 LEU A 6 -4.812 -10.685 3.360 1.00 0.00 C
|
| 109 |
+
ATOM 99 H LEU A 6 -4.274 -6.683 0.551 1.00 0.00 H
|
| 110 |
+
ATOM 100 HA LEU A 6 -5.956 -6.607 2.845 1.00 0.00 H
|
| 111 |
+
ATOM 101 1HB LEU A 6 -5.466 -8.632 1.474 1.00 0.00 H
|
| 112 |
+
ATOM 102 2HB LEU A 6 -3.833 -8.663 2.147 1.00 0.00 H
|
| 113 |
+
ATOM 103 HG LEU A 6 -5.020 -8.850 4.449 1.00 0.00 H
|
| 114 |
+
ATOM 104 1HD1 LEU A 6 -7.219 -9.911 4.367 1.00 0.00 H
|
| 115 |
+
ATOM 105 2HD1 LEU A 6 -7.252 -8.265 3.693 1.00 0.00 H
|
| 116 |
+
ATOM 106 3HD1 LEU A 6 -7.272 -9.673 2.605 1.00 0.00 H
|
| 117 |
+
ATOM 107 1HD2 LEU A 6 -5.171 -11.297 4.188 1.00 0.00 H
|
| 118 |
+
ATOM 108 2HD2 LEU A 6 -5.151 -11.114 2.417 1.00 0.00 H
|
| 119 |
+
ATOM 109 3HD2 LEU A 6 -3.722 -10.658 3.375 1.00 0.00 H
|
| 120 |
+
ATOM 110 N TYR A 7 -2.983 -6.402 3.675 1.00 0.00 N
|
| 121 |
+
ATOM 111 CA TYR A 7 -1.985 -6.024 4.669 1.00 0.00 C
|
| 122 |
+
ATOM 112 C TYR A 7 -2.156 -4.569 5.087 1.00 0.00 C
|
| 123 |
+
ATOM 113 O TYR A 7 -2.165 -4.256 6.280 1.00 0.00 O
|
| 124 |
+
ATOM 114 CB TYR A 7 -0.571 -6.248 4.125 1.00 0.00 C
|
| 125 |
+
ATOM 115 CG TYR A 7 0.517 -5.703 5.018 1.00 0.00 C
|
| 126 |
+
ATOM 116 CD1 TYR A 7 1.089 -4.457 4.770 1.00 0.00 C
|
| 127 |
+
ATOM 117 CD2 TYR A 7 0.975 -6.432 6.110 1.00 0.00 C
|
| 128 |
+
ATOM 118 CE1 TYR A 7 2.093 -3.951 5.589 1.00 0.00 C
|
| 129 |
+
ATOM 119 CE2 TYR A 7 1.978 -5.936 6.936 1.00 0.00 C
|
| 130 |
+
ATOM 120 CZ TYR A 7 2.530 -4.697 6.668 1.00 0.00 C
|
| 131 |
+
ATOM 121 OH TYR A 7 3.524 -4.201 7.483 1.00 0.00 O
|
| 132 |
+
ATOM 122 H TYR A 7 -2.681 -6.640 2.741 1.00 0.00 H
|
| 133 |
+
ATOM 123 HA TYR A 7 -2.121 -6.650 5.551 1.00 0.00 H
|
| 134 |
+
ATOM 124 1HB TYR A 7 -0.398 -7.317 3.990 1.00 0.00 H
|
| 135 |
+
ATOM 125 2HB TYR A 7 -0.478 -5.775 3.148 1.00 0.00 H
|
| 136 |
+
ATOM 126 HD1 TYR A 7 0.751 -3.861 3.922 1.00 0.00 H
|
| 137 |
+
ATOM 127 HD2 TYR A 7 0.548 -7.410 6.330 1.00 0.00 H
|
| 138 |
+
ATOM 128 HE1 TYR A 7 2.528 -2.974 5.378 1.00 0.00 H
|
| 139 |
+
ATOM 129 HE2 TYR A 7 2.324 -6.524 7.787 1.00 0.00 H
|
| 140 |
+
ATOM 130 HH TYR A 7 3.711 -4.835 8.180 1.00 0.00 H
|
| 141 |
+
ATOM 131 N GLU A 8 -2.217 -3.621 3.991 1.00 0.00 N
|
| 142 |
+
ATOM 132 CA GLU A 8 -2.429 -2.207 4.288 1.00 0.00 C
|
| 143 |
+
ATOM 133 C GLU A 8 -3.602 -2.014 5.246 1.00 0.00 C
|
| 144 |
+
ATOM 134 O GLU A 8 -3.526 -1.207 6.174 1.00 0.00 O
|
| 145 |
+
ATOM 135 CB GLU A 8 -2.668 -1.417 2.999 1.00 0.00 C
|
| 146 |
+
ATOM 136 CG GLU A 8 -1.448 -1.334 2.093 1.00 0.00 C
|
| 147 |
+
ATOM 137 CD GLU A 8 -1.739 -0.681 0.752 1.00 0.00 C
|
| 148 |
+
ATOM 138 OE1 GLU A 8 -0.805 -0.537 -0.069 1.00 0.00 O
|
| 149 |
+
ATOM 139 OE2 GLU A 8 -2.911 -0.310 0.520 1.00 0.00 O
|
| 150 |
+
ATOM 140 H GLU A 8 -2.117 -3.912 3.029 1.00 0.00 H
|
| 151 |
+
ATOM 141 HA GLU A 8 -1.534 -1.817 4.774 1.00 0.00 H
|
| 152 |
+
ATOM 142 1HB GLU A 8 -3.479 -1.878 2.435 1.00 0.00 H
|
| 153 |
+
ATOM 143 2HB GLU A 8 -2.977 -0.401 3.247 1.00 0.00 H
|
| 154 |
+
ATOM 144 1HG GLU A 8 -0.671 -0.760 2.598 1.00 0.00 H
|
| 155 |
+
ATOM 145 2HG GLU A 8 -1.066 -2.340 1.923 1.00 0.00 H
|
| 156 |
+
ATOM 146 N LEU A 9 -4.459 -2.903 5.096 1.00 0.00 N
|
| 157 |
+
ATOM 147 CA LEU A 9 -5.635 -2.780 5.950 1.00 0.00 C
|
| 158 |
+
ATOM 148 C LEU A 9 -5.319 -3.216 7.376 1.00 0.00 C
|
| 159 |
+
ATOM 149 O LEU A 9 -5.775 -2.591 8.336 1.00 0.00 O
|
| 160 |
+
ATOM 150 CB LEU A 9 -6.792 -3.614 5.392 1.00 0.00 C
|
| 161 |
+
ATOM 151 CG LEU A 9 -7.471 -3.075 4.133 1.00 0.00 C
|
| 162 |
+
ATOM 152 CD1 LEU A 9 -8.508 -4.070 3.622 1.00 0.00 C
|
| 163 |
+
ATOM 153 CD2 LEU A 9 -8.113 -1.720 4.409 1.00 0.00 C
|
| 164 |
+
ATOM 154 H LEU A 9 -4.400 -3.676 4.448 1.00 0.00 H
|
| 165 |
+
ATOM 155 HA LEU A 9 -5.939 -1.734 5.972 1.00 0.00 H
|
| 166 |
+
ATOM 156 1HB LEU A 9 -6.421 -4.611 5.160 1.00 0.00 H
|
| 167 |
+
ATOM 157 2HB LEU A 9 -7.558 -3.704 6.162 1.00 0.00 H
|
| 168 |
+
ATOM 158 HG LEU A 9 -6.731 -2.960 3.341 1.00 0.00 H
|
| 169 |
+
ATOM 159 1HD1 LEU A 9 -8.983 -3.672 2.725 1.00 0.00 H
|
| 170 |
+
ATOM 160 2HD1 LEU A 9 -8.019 -5.015 3.384 1.00 0.00 H
|
| 171 |
+
ATOM 161 3HD1 LEU A 9 -9.263 -4.234 4.390 1.00 0.00 H
|
| 172 |
+
ATOM 162 1HD2 LEU A 9 -8.591 -1.352 3.501 1.00 0.00 H
|
| 173 |
+
ATOM 163 2HD2 LEU A 9 -8.861 -1.825 5.195 1.00 0.00 H
|
| 174 |
+
ATOM 164 3HD2 LEU A 9 -7.347 -1.013 4.728 1.00 0.00 H
|
| 175 |
+
ATOM 165 N MET A 10 -4.612 -4.098 7.611 1.00 0.00 N
|
| 176 |
+
ATOM 166 CA MET A 10 -4.340 -4.685 8.920 1.00 0.00 C
|
| 177 |
+
ATOM 167 C MET A 10 -3.353 -3.827 9.706 1.00 0.00 C
|
| 178 |
+
ATOM 168 O MET A 10 -3.493 -3.668 10.920 1.00 0.00 O
|
| 179 |
+
ATOM 169 CB MET A 10 -3.793 -6.106 8.770 1.00 0.00 C
|
| 180 |
+
ATOM 170 CG MET A 10 -4.836 -7.120 8.330 1.00 0.00 C
|
| 181 |
+
ATOM 171 SD MET A 10 -6.096 -7.440 9.626 1.00 0.00 S
|
| 182 |
+
ATOM 172 CE MET A 10 -5.090 -8.345 10.834 1.00 0.00 C
|
| 183 |
+
ATOM 173 H MET A 10 -4.151 -4.477 6.796 1.00 0.00 H
|
| 184 |
+
ATOM 174 HA MET A 10 -5.274 -4.730 9.480 1.00 0.00 H
|
| 185 |
+
ATOM 175 1HB MET A 10 -2.985 -6.109 8.039 1.00 0.00 H
|
| 186 |
+
ATOM 176 2HB MET A 10 -3.375 -6.438 9.721 1.00 0.00 H
|
| 187 |
+
ATOM 177 1HG MET A 10 -5.343 -6.756 7.437 1.00 0.00 H
|
| 188 |
+
ATOM 178 2HG MET A 10 -4.346 -8.062 8.084 1.00 0.00 H
|
| 189 |
+
ATOM 179 1HE MET A 10 -5.707 -8.617 11.691 1.00 0.00 H
|
| 190 |
+
ATOM 180 2HE MET A 10 -4.691 -9.249 10.372 1.00 0.00 H
|
| 191 |
+
ATOM 181 3HE MET A 10 -4.265 -7.714 11.167 1.00 0.00 H
|
| 192 |
+
ATOM 182 N THR A 11 -2.567 -3.088 8.729 1.00 0.00 N
|
| 193 |
+
ATOM 183 CA THR A 11 -1.485 -2.450 9.471 1.00 0.00 C
|
| 194 |
+
ATOM 184 C THR A 11 -1.647 -0.933 9.466 1.00 0.00 C
|
| 195 |
+
ATOM 185 O THR A 11 -1.050 -0.237 10.290 1.00 0.00 O
|
| 196 |
+
ATOM 186 CB THR A 11 -0.111 -2.824 8.886 1.00 0.00 C
|
| 197 |
+
ATOM 187 OG1 THR A 11 -0.002 -2.293 7.559 1.00 0.00 O
|
| 198 |
+
ATOM 188 CG2 THR A 11 0.071 -4.338 8.831 1.00 0.00 C
|
| 199 |
+
ATOM 189 H THR A 11 -2.627 -2.949 7.730 1.00 0.00 H
|
| 200 |
+
ATOM 190 HA THR A 11 -1.523 -2.797 10.504 1.00 0.00 H
|
| 201 |
+
ATOM 191 HB THR A 11 0.677 -2.397 9.506 1.00 0.00 H
|
| 202 |
+
ATOM 192 HG1 THR A 11 -0.810 -1.825 7.335 1.00 0.00 H
|
| 203 |
+
ATOM 193 1HG2 THR A 11 1.050 -4.572 8.414 1.00 0.00 H
|
| 204 |
+
ATOM 194 2HG2 THR A 11 -0.003 -4.750 9.837 1.00 0.00 H
|
| 205 |
+
ATOM 195 3HG2 THR A 11 -0.704 -4.775 8.203 1.00 0.00 H
|
| 206 |
+
ATOM 196 N GLY A 12 -2.478 -0.411 8.473 1.00 0.00 N
|
| 207 |
+
ATOM 197 CA GLY A 12 -2.787 1.005 8.346 1.00 0.00 C
|
| 208 |
+
ATOM 198 C GLY A 12 -1.680 1.800 7.681 1.00 0.00 C
|
| 209 |
+
ATOM 199 O GLY A 12 -1.732 3.031 7.638 1.00 0.00 O
|
| 210 |
+
ATOM 200 H GLY A 12 -2.879 -1.063 7.814 1.00 0.00 H
|
| 211 |
+
ATOM 201 1HA GLY A 12 -3.702 1.127 7.766 1.00 0.00 H
|
| 212 |
+
ATOM 202 2HA GLY A 12 -2.974 1.426 9.333 1.00 0.00 H
|
| 213 |
+
ATOM 203 N GLU A 13 -0.778 0.928 7.330 1.00 0.00 N
|
| 214 |
+
ATOM 204 CA GLU A 13 0.342 1.574 6.653 1.00 0.00 C
|
| 215 |
+
ATOM 205 C GLU A 13 0.233 1.424 5.138 1.00 0.00 C
|
| 216 |
+
ATOM 206 O GLU A 13 0.023 0.319 4.632 1.00 0.00 O
|
| 217 |
+
ATOM 207 CB GLU A 13 1.672 0.998 7.144 1.00 0.00 C
|
| 218 |
+
ATOM 208 CG GLU A 13 1.931 1.225 8.627 1.00 0.00 C
|
| 219 |
+
ATOM 209 CD GLU A 13 3.278 0.693 9.089 1.00 0.00 C
|
| 220 |
+
ATOM 210 OE1 GLU A 13 3.801 1.177 10.119 1.00 0.00 O
|
| 221 |
+
ATOM 211 OE2 GLU A 13 3.816 -0.214 8.416 1.00 0.00 O
|
| 222 |
+
ATOM 212 H GLU A 13 -0.762 -0.073 7.461 1.00 0.00 H
|
| 223 |
+
ATOM 213 HA GLU A 13 0.318 2.639 6.884 1.00 0.00 H
|
| 224 |
+
ATOM 214 1HB GLU A 13 1.695 -0.075 6.955 1.00 0.00 H
|
| 225 |
+
ATOM 215 2HB GLU A 13 2.492 1.447 6.583 1.00 0.00 H
|
| 226 |
+
ATOM 216 1HG GLU A 13 1.889 2.294 8.833 1.00 0.00 H
|
| 227 |
+
ATOM 217 2HG GLU A 13 1.142 0.741 9.201 1.00 0.00 H
|
| 228 |
+
ATOM 218 N LYS A 14 0.193 2.479 4.499 1.00 0.00 N
|
| 229 |
+
ATOM 219 CA LYS A 14 -0.039 2.610 3.063 1.00 0.00 C
|
| 230 |
+
ATOM 220 C LYS A 14 1.276 2.591 2.289 1.00 0.00 C
|
| 231 |
+
ATOM 221 O LYS A 14 2.238 3.260 2.673 1.00 0.00 O
|
| 232 |
+
ATOM 222 CB LYS A 14 -0.808 3.897 2.759 1.00 0.00 C
|
| 233 |
+
ATOM 223 CG LYS A 14 -1.907 3.730 1.721 1.00 0.00 C
|
| 234 |
+
ATOM 224 CD LYS A 14 -2.716 5.010 1.552 1.00 0.00 C
|
| 235 |
+
ATOM 225 CE LYS A 14 -3.770 4.868 0.462 1.00 0.00 C
|
| 236 |
+
ATOM 226 NZ LYS A 14 -4.792 5.954 0.535 1.00 0.00 N
|
| 237 |
+
ATOM 227 H LYS A 14 0.338 3.312 5.052 1.00 0.00 H
|
| 238 |
+
ATOM 228 HA LYS A 14 -0.636 1.761 2.730 1.00 0.00 H
|
| 239 |
+
ATOM 229 1HB LYS A 14 -1.262 4.275 3.675 1.00 0.00 H
|
| 240 |
+
ATOM 230 2HB LYS A 14 -0.116 4.658 2.399 1.00 0.00 H
|
| 241 |
+
ATOM 231 1HG LYS A 14 -1.463 3.464 0.761 1.00 0.00 H
|
| 242 |
+
ATOM 232 2HG LYS A 14 -2.577 2.927 2.027 1.00 0.00 H
|
| 243 |
+
ATOM 233 1HD LYS A 14 -3.212 5.254 2.492 1.00 0.00 H
|
| 244 |
+
ATOM 234 2HD LYS A 14 -2.048 5.831 1.290 1.00 0.00 H
|
| 245 |
+
ATOM 235 1HE LYS A 14 -3.290 4.901 -0.515 1.00 0.00 H
|
| 246 |
+
ATOM 236 2HE LYS A 14 -4.271 3.905 0.564 1.00 0.00 H
|
| 247 |
+
ATOM 237 1HZ LYS A 14 -5.472 5.827 -0.201 1.00 0.00 H
|
| 248 |
+
ATOM 238 2HZ LYS A 14 -5.256 5.921 1.432 1.00 0.00 H
|
| 249 |
+
ATOM 239 3HZ LYS A 14 -4.340 6.850 0.423 1.00 0.00 H
|
| 250 |
+
ATOM 240 N SER A 15 1.481 1.763 1.469 1.00 0.00 N
|
| 251 |
+
ATOM 241 CA SER A 15 2.642 1.678 0.589 1.00 0.00 C
|
| 252 |
+
ATOM 242 C SER A 15 2.225 1.399 -0.851 1.00 0.00 C
|
| 253 |
+
ATOM 243 O SER A 15 1.196 0.771 -1.099 1.00 0.00 O
|
| 254 |
+
ATOM 244 CB SER A 15 3.601 0.589 1.070 1.00 0.00 C
|
| 255 |
+
ATOM 245 OG SER A 15 4.507 0.226 0.042 1.00 0.00 O
|
| 256 |
+
ATOM 246 H SER A 15 0.758 1.061 1.399 1.00 0.00 H
|
| 257 |
+
ATOM 247 HA SER A 15 3.164 2.636 0.611 1.00 0.00 H
|
| 258 |
+
ATOM 248 1HB SER A 15 4.154 0.948 1.938 1.00 0.00 H
|
| 259 |
+
ATOM 249 2HB SER A 15 3.031 -0.285 1.384 1.00 0.00 H
|
| 260 |
+
ATOM 250 HG SER A 15 4.281 0.772 -0.715 1.00 0.00 H
|
| 261 |
+
TER
|
| 262 |
+
score 92.938
|
| 263 |
+
silent_score 92.938
|
| 264 |
+
time 0
|
| 265 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_102_166_0001.pdb
ADDED
|
@@ -0,0 +1,239 @@
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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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|
|
|
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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 SER A 1 C LEU A 15 1.35
|
| 11 |
+
ATOM 1 N SER A 1 1.311 7.794 -13.863 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA SER A 1 0.033 8.416 -13.530 1.00 0.00 C
|
| 13 |
+
ATOM 3 C SER A 1 -0.162 8.506 -12.021 1.00 0.00 C
|
| 14 |
+
ATOM 4 O SER A 1 0.375 7.695 -11.267 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB SER A 1 -1.123 7.636 -14.157 1.00 0.00 C
|
| 16 |
+
ATOM 6 OG SER A 1 -1.727 6.780 -13.202 1.00 0.00 O
|
| 17 |
+
ATOM 7 H SER A 1 1.321 6.978 -14.458 1.00 0.00 H
|
| 18 |
+
ATOM 8 HA SER A 1 0.027 9.430 -13.931 1.00 0.00 H
|
| 19 |
+
ATOM 9 1HB SER A 1 -1.863 8.334 -14.547 1.00 0.00 H
|
| 20 |
+
ATOM 10 2HB SER A 1 -0.753 7.049 -14.996 1.00 0.00 H
|
| 21 |
+
ATOM 11 HG SER A 1 -1.242 6.913 -12.384 1.00 0.00 H
|
| 22 |
+
ATOM 12 N TRP A 2 -0.795 9.298 -11.482 1.00 0.00 N
|
| 23 |
+
ATOM 13 CA TRP A 2 -1.038 9.588 -10.072 1.00 0.00 C
|
| 24 |
+
ATOM 14 C TRP A 2 -1.660 8.387 -9.368 1.00 0.00 C
|
| 25 |
+
ATOM 15 O TRP A 2 -1.262 8.038 -8.254 1.00 0.00 O
|
| 26 |
+
ATOM 16 CB TRP A 2 -1.947 10.811 -9.923 1.00 0.00 C
|
| 27 |
+
ATOM 17 CG TRP A 2 -1.725 11.584 -8.658 1.00 0.00 C
|
| 28 |
+
ATOM 18 CD1 TRP A 2 -0.791 12.558 -8.442 1.00 0.00 C
|
| 29 |
+
ATOM 19 CD2 TRP A 2 -2.451 11.444 -7.433 1.00 0.00 C
|
| 30 |
+
ATOM 20 NE1 TRP A 2 -0.892 13.033 -7.154 1.00 0.00 N
|
| 31 |
+
ATOM 21 CE2 TRP A 2 -1.902 12.367 -6.515 1.00 0.00 C
|
| 32 |
+
ATOM 22 CE3 TRP A 2 -3.514 10.628 -7.022 1.00 0.00 C
|
| 33 |
+
ATOM 23 CZ2 TRP A 2 -2.382 12.495 -5.209 1.00 0.00 C
|
| 34 |
+
ATOM 24 CZ3 TRP A 2 -3.989 10.758 -5.723 1.00 0.00 C
|
| 35 |
+
ATOM 25 CH2 TRP A 2 -3.421 11.685 -4.833 1.00 0.00 C
|
| 36 |
+
ATOM 26 H TRP A 2 -1.241 9.869 -12.186 1.00 0.00 H
|
| 37 |
+
ATOM 27 HA TRP A 2 -0.083 9.805 -9.594 1.00 0.00 H
|
| 38 |
+
ATOM 28 1HB TRP A 2 -1.790 11.486 -10.764 1.00 0.00 H
|
| 39 |
+
ATOM 29 2HB TRP A 2 -2.990 10.495 -9.948 1.00 0.00 H
|
| 40 |
+
ATOM 30 HD1 TRP A 2 -0.072 12.907 -9.181 1.00 0.00 H
|
| 41 |
+
ATOM 31 HE1 TRP A 2 -0.315 13.755 -6.746 1.00 0.00 H
|
| 42 |
+
ATOM 32 HE3 TRP A 2 -3.960 9.908 -7.708 1.00 0.00 H
|
| 43 |
+
ATOM 33 HZ2 TRP A 2 -1.958 13.209 -4.503 1.00 0.00 H
|
| 44 |
+
ATOM 34 HZ3 TRP A 2 -4.816 10.120 -5.410 1.00 0.00 H
|
| 45 |
+
ATOM 35 HH2 TRP A 2 -3.818 11.759 -3.820 1.00 0.00 H
|
| 46 |
+
ATOM 36 N ASP A 3 -2.505 7.615 -10.175 1.00 0.00 N
|
| 47 |
+
ATOM 37 CA ASP A 3 -3.086 6.438 -9.537 1.00 0.00 C
|
| 48 |
+
ATOM 38 C ASP A 3 -2.039 5.341 -9.354 1.00 0.00 C
|
| 49 |
+
ATOM 39 O ASP A 3 -2.033 4.645 -8.336 1.00 0.00 O
|
| 50 |
+
ATOM 40 CB ASP A 3 -4.265 5.909 -10.356 1.00 0.00 C
|
| 51 |
+
ATOM 41 CG ASP A 3 -5.128 7.015 -10.936 1.00 0.00 C
|
| 52 |
+
ATOM 42 OD1 ASP A 3 -5.574 7.902 -10.177 1.00 0.00 O
|
| 53 |
+
ATOM 43 OD2 ASP A 3 -5.366 6.998 -12.163 1.00 0.00 O
|
| 54 |
+
ATOM 44 H ASP A 3 -2.731 7.814 -11.139 1.00 0.00 H
|
| 55 |
+
ATOM 45 HA ASP A 3 -3.449 6.724 -8.549 1.00 0.00 H
|
| 56 |
+
ATOM 46 1HB ASP A 3 -3.892 5.293 -11.175 1.00 0.00 H
|
| 57 |
+
ATOM 47 2HB ASP A 3 -4.890 5.274 -9.727 1.00 0.00 H
|
| 58 |
+
ATOM 48 N GLN A 4 -0.975 5.302 -10.214 1.00 0.00 N
|
| 59 |
+
ATOM 49 CA GLN A 4 0.057 4.272 -10.164 1.00 0.00 C
|
| 60 |
+
ATOM 50 C GLN A 4 1.098 4.588 -9.093 1.00 0.00 C
|
| 61 |
+
ATOM 51 O GLN A 4 1.610 3.683 -8.431 1.00 0.00 O
|
| 62 |
+
ATOM 52 CB GLN A 4 0.735 4.123 -11.527 1.00 0.00 C
|
| 63 |
+
ATOM 53 CG GLN A 4 -0.156 3.495 -12.590 1.00 0.00 C
|
| 64 |
+
ATOM 54 CD GLN A 4 0.488 3.486 -13.964 1.00 0.00 C
|
| 65 |
+
ATOM 55 OE1 GLN A 4 1.224 4.410 -14.325 1.00 0.00 O
|
| 66 |
+
ATOM 56 NE2 GLN A 4 0.215 2.443 -14.741 1.00 0.00 N
|
| 67 |
+
ATOM 57 H GLN A 4 -0.912 6.028 -10.914 1.00 0.00 H
|
| 68 |
+
ATOM 58 HA GLN A 4 -0.413 3.324 -9.904 1.00 0.00 H
|
| 69 |
+
ATOM 59 1HB GLN A 4 1.053 5.102 -11.884 1.00 0.00 H
|
| 70 |
+
ATOM 60 2HB GLN A 4 1.628 3.507 -11.424 1.00 0.00 H
|
| 71 |
+
ATOM 61 1HG GLN A 4 -0.369 2.464 -12.308 1.00 0.00 H
|
| 72 |
+
ATOM 62 2HG GLN A 4 -1.084 4.064 -12.654 1.00 0.00 H
|
| 73 |
+
ATOM 63 1HE2 GLN A 4 0.612 2.384 -15.658 1.00 0.00 H
|
| 74 |
+
ATOM 64 2HE2 GLN A 4 -0.387 1.716 -14.410 1.00 0.00 H
|
| 75 |
+
ATOM 65 N LEU A 5 1.174 5.879 -8.908 1.00 0.00 N
|
| 76 |
+
ATOM 66 CA LEU A 5 2.093 6.297 -7.856 1.00 0.00 C
|
| 77 |
+
ATOM 67 C LEU A 5 1.590 5.851 -6.487 1.00 0.00 C
|
| 78 |
+
ATOM 68 O LEU A 5 2.377 5.419 -5.642 1.00 0.00 O
|
| 79 |
+
ATOM 69 CB LEU A 5 2.275 7.817 -7.875 1.00 0.00 C
|
| 80 |
+
ATOM 70 CG LEU A 5 3.201 8.374 -8.957 1.00 0.00 C
|
| 81 |
+
ATOM 71 CD1 LEU A 5 3.010 9.881 -9.093 1.00 0.00 C
|
| 82 |
+
ATOM 72 CD2 LEU A 5 4.655 8.042 -8.640 1.00 0.00 C
|
| 83 |
+
ATOM 73 H LEU A 5 0.662 6.582 -9.422 1.00 0.00 H
|
| 84 |
+
ATOM 74 HA LEU A 5 3.060 5.829 -8.036 1.00 0.00 H
|
| 85 |
+
ATOM 75 1HB LEU A 5 1.300 8.282 -8.010 1.00 0.00 H
|
| 86 |
+
ATOM 76 2HB LEU A 5 2.674 8.131 -6.911 1.00 0.00 H
|
| 87 |
+
ATOM 77 HG LEU A 5 2.940 7.935 -9.920 1.00 0.00 H
|
| 88 |
+
ATOM 78 1HD1 LEU A 5 3.675 10.264 -9.867 1.00 0.00 H
|
| 89 |
+
ATOM 79 2HD1 LEU A 5 1.976 10.094 -9.367 1.00 0.00 H
|
| 90 |
+
ATOM 80 3HD1 LEU A 5 3.242 10.364 -8.144 1.00 0.00 H
|
| 91 |
+
ATOM 81 1HD2 LEU A 5 5.299 8.446 -9.422 1.00 0.00 H
|
| 92 |
+
ATOM 82 2HD2 LEU A 5 4.928 8.483 -7.681 1.00 0.00 H
|
| 93 |
+
ATOM 83 3HD2 LEU A 5 4.779 6.960 -8.591 1.00 0.00 H
|
| 94 |
+
ATOM 84 N LEU A 6 0.232 5.872 -6.525 1.00 0.00 N
|
| 95 |
+
ATOM 85 CA LEU A 6 -0.316 5.480 -5.232 1.00 0.00 C
|
| 96 |
+
ATOM 86 C LEU A 6 -0.206 3.973 -5.029 1.00 0.00 C
|
| 97 |
+
ATOM 87 O LEU A 6 -0.062 3.503 -3.898 1.00 0.00 O
|
| 98 |
+
ATOM 88 CB LEU A 6 -1.779 5.917 -5.115 1.00 0.00 C
|
| 99 |
+
ATOM 89 CG LEU A 6 -2.030 7.420 -4.991 1.00 0.00 C
|
| 100 |
+
ATOM 90 CD1 LEU A 6 -3.525 7.715 -5.051 1.00 0.00 C
|
| 101 |
+
ATOM 91 CD2 LEU A 6 -1.425 7.959 -3.700 1.00 0.00 C
|
| 102 |
+
ATOM 92 H LEU A 6 -0.400 6.106 -7.277 1.00 0.00 H
|
| 103 |
+
ATOM 93 HA LEU A 6 0.259 5.974 -4.449 1.00 0.00 H
|
| 104 |
+
ATOM 94 1HB LEU A 6 -2.317 5.569 -5.995 1.00 0.00 H
|
| 105 |
+
ATOM 95 2HB LEU A 6 -2.215 5.441 -4.237 1.00 0.00 H
|
| 106 |
+
ATOM 96 HG LEU A 6 -1.575 7.936 -5.837 1.00 0.00 H
|
| 107 |
+
ATOM 97 1HD1 LEU A 6 -3.688 8.789 -4.962 1.00 0.00 H
|
| 108 |
+
ATOM 98 2HD1 LEU A 6 -3.927 7.366 -6.002 1.00 0.00 H
|
| 109 |
+
ATOM 99 3HD1 LEU A 6 -4.030 7.203 -4.233 1.00 0.00 H
|
| 110 |
+
ATOM 100 1HD2 LEU A 6 -1.613 9.031 -3.630 1.00 0.00 H
|
| 111 |
+
ATOM 101 2HD2 LEU A 6 -1.879 7.454 -2.847 1.00 0.00 H
|
| 112 |
+
ATOM 102 3HD2 LEU A 6 -0.350 7.778 -3.699 1.00 0.00 H
|
| 113 |
+
ATOM 103 N ALA A 7 -0.159 3.331 -6.048 1.00 0.00 N
|
| 114 |
+
ATOM 104 CA ALA A 7 -0.092 1.874 -5.974 1.00 0.00 C
|
| 115 |
+
ATOM 105 C ALA A 7 1.347 1.401 -5.789 1.00 0.00 C
|
| 116 |
+
ATOM 106 O ALA A 7 1.593 0.380 -5.142 1.00 0.00 O
|
| 117 |
+
ATOM 107 CB ALA A 7 -0.696 1.250 -7.229 1.00 0.00 C
|
| 118 |
+
ATOM 108 H ALA A 7 -0.165 3.778 -6.954 1.00 0.00 H
|
| 119 |
+
ATOM 109 HA ALA A 7 -0.669 1.552 -5.107 1.00 0.00 H
|
| 120 |
+
ATOM 110 1HB ALA A 7 -0.639 0.164 -7.159 1.00 0.00 H
|
| 121 |
+
ATOM 111 2HB ALA A 7 -1.739 1.553 -7.320 1.00 0.00 H
|
| 122 |
+
ATOM 112 3HB ALA A 7 -0.143 1.586 -8.104 1.00 0.00 H
|
| 123 |
+
ATOM 113 N ASP A 8 2.038 2.225 -6.345 1.00 0.00 N
|
| 124 |
+
ATOM 114 CA ASP A 8 3.444 1.839 -6.271 1.00 0.00 C
|
| 125 |
+
ATOM 115 C ASP A 8 4.342 3.063 -6.105 1.00 0.00 C
|
| 126 |
+
ATOM 116 O ASP A 8 4.751 3.678 -7.091 1.00 0.00 O
|
| 127 |
+
ATOM 117 CB ASP A 8 3.852 1.054 -7.519 1.00 0.00 C
|
| 128 |
+
ATOM 118 CG ASP A 8 5.220 0.407 -7.392 1.00 0.00 C
|
| 129 |
+
ATOM 119 OD1 ASP A 8 5.983 0.770 -6.472 1.00 0.00 O
|
| 130 |
+
ATOM 120 OD2 ASP A 8 5.538 -0.472 -8.223 1.00 0.00 O
|
| 131 |
+
ATOM 121 H ASP A 8 1.787 3.081 -6.818 1.00 0.00 H
|
| 132 |
+
ATOM 122 HA ASP A 8 3.582 1.201 -5.398 1.00 0.00 H
|
| 133 |
+
ATOM 123 1HB ASP A 8 3.115 0.275 -7.716 1.00 0.00 H
|
| 134 |
+
ATOM 124 2HB ASP A 8 3.861 1.721 -8.382 1.00 0.00 H
|
| 135 |
+
ATOM 125 N PRO A 9 4.800 3.341 -4.950 1.00 0.00 N
|
| 136 |
+
ATOM 126 CA PRO A 9 5.438 4.613 -4.605 1.00 0.00 C
|
| 137 |
+
ATOM 127 C PRO A 9 6.955 4.579 -4.776 1.00 0.00 C
|
| 138 |
+
ATOM 128 O PRO A 9 7.582 5.624 -4.968 1.00 0.00 O
|
| 139 |
+
ATOM 129 CB PRO A 9 5.058 4.810 -3.135 1.00 0.00 C
|
| 140 |
+
ATOM 130 CG PRO A 9 4.588 3.467 -2.678 1.00 0.00 C
|
| 141 |
+
ATOM 131 CD PRO A 9 4.195 2.664 -3.885 1.00 0.00 C
|
| 142 |
+
ATOM 132 HA PRO A 9 5.013 5.412 -5.230 1.00 0.00 H
|
| 143 |
+
ATOM 133 1HB PRO A 9 5.929 5.168 -2.566 1.00 0.00 H
|
| 144 |
+
ATOM 134 2HB PRO A 9 4.278 5.581 -3.048 1.00 0.00 H
|
| 145 |
+
ATOM 135 1HG PRO A 9 5.384 2.957 -2.116 1.00 0.00 H
|
| 146 |
+
ATOM 136 2HG PRO A 9 3.735 3.576 -1.992 1.00 0.00 H
|
| 147 |
+
ATOM 137 1HD PRO A 9 4.586 1.640 -3.788 1.00 0.00 H
|
| 148 |
+
ATOM 138 2HD PRO A 9 3.099 2.654 -3.978 1.00 0.00 H
|
| 149 |
+
ATOM 139 N ARG A 10 7.602 3.389 -5.067 1.00 0.00 N
|
| 150 |
+
ATOM 140 CA ARG A 10 9.058 3.387 -4.972 1.00 0.00 C
|
| 151 |
+
ATOM 141 C ARG A 10 9.698 3.320 -6.354 1.00 0.00 C
|
| 152 |
+
ATOM 142 O ARG A 10 10.915 3.463 -6.489 1.00 0.00 O
|
| 153 |
+
ATOM 143 CB ARG A 10 9.540 2.215 -4.113 1.00 0.00 C
|
| 154 |
+
ATOM 144 CG ARG A 10 9.249 2.378 -2.630 1.00 0.00 C
|
| 155 |
+
ATOM 145 CD ARG A 10 9.744 1.185 -1.824 1.00 0.00 C
|
| 156 |
+
ATOM 146 NE ARG A 10 9.850 1.501 -0.403 1.00 0.00 N
|
| 157 |
+
ATOM 147 CZ ARG A 10 10.262 0.652 0.534 1.00 0.00 C
|
| 158 |
+
ATOM 148 NH1 ARG A 10 10.617 -0.588 0.217 1.00 0.00 N
|
| 159 |
+
ATOM 149 NH2 ARG A 10 10.320 1.045 1.798 1.00 0.00 N
|
| 160 |
+
ATOM 150 H ARG A 10 7.125 2.540 -5.336 1.00 0.00 H
|
| 161 |
+
ATOM 151 HA ARG A 10 9.375 4.317 -4.500 1.00 0.00 H
|
| 162 |
+
ATOM 152 1HB ARG A 10 9.065 1.296 -4.453 1.00 0.00 H
|
| 163 |
+
ATOM 153 2HB ARG A 10 10.616 2.092 -4.236 1.00 0.00 H
|
| 164 |
+
ATOM 154 1HG ARG A 10 9.747 3.273 -2.258 1.00 0.00 H
|
| 165 |
+
ATOM 155 2HG ARG A 10 8.173 2.471 -2.478 1.00 0.00 H
|
| 166 |
+
ATOM 156 1HD ARG A 10 9.049 0.354 -1.940 1.00 0.00 H
|
| 167 |
+
ATOM 157 2HD ARG A 10 10.728 0.887 -2.183 1.00 0.00 H
|
| 168 |
+
ATOM 158 HE ARG A 10 9.592 2.433 -0.108 1.00 0.00 H
|
| 169 |
+
ATOM 159 1HH1 ARG A 10 10.576 -0.895 -0.745 1.00 0.00 H
|
| 170 |
+
ATOM 160 2HH1 ARG A 10 10.928 -1.224 0.937 1.00 0.00 H
|
| 171 |
+
ATOM 161 1HH2 ARG A 10 10.052 1.987 2.047 1.00 0.00 H
|
| 172 |
+
ATOM 162 2HH2 ARG A 10 10.632 0.404 2.512 1.00 0.00 H
|
| 173 |
+
ATOM 163 N SER A 11 8.934 3.681 -7.386 1.00 0.00 N
|
| 174 |
+
ATOM 164 CA SER A 11 9.527 3.276 -8.656 1.00 0.00 C
|
| 175 |
+
ATOM 165 C SER A 11 10.082 4.477 -9.415 1.00 0.00 C
|
| 176 |
+
ATOM 166 O SER A 11 10.980 4.331 -10.247 1.00 0.00 O
|
| 177 |
+
ATOM 167 CB SER A 11 8.498 2.548 -9.521 1.00 0.00 C
|
| 178 |
+
ATOM 168 OG SER A 11 7.707 3.472 -10.248 1.00 0.00 O
|
| 179 |
+
ATOM 169 H SER A 11 8.050 4.170 -7.389 1.00 0.00 H
|
| 180 |
+
ATOM 170 HA SER A 11 10.354 2.594 -8.450 1.00 0.00 H
|
| 181 |
+
ATOM 171 1HB SER A 11 9.011 1.879 -10.212 1.00 0.00 H
|
| 182 |
+
ATOM 172 2HB SER A 11 7.859 1.935 -8.887 1.00 0.00 H
|
| 183 |
+
ATOM 173 HG SER A 11 8.028 4.344 -10.005 1.00 0.00 H
|
| 184 |
+
ATOM 174 N GLY A 12 10.191 5.728 -8.718 1.00 0.00 N
|
| 185 |
+
ATOM 175 CA GLY A 12 10.952 6.843 -9.257 1.00 0.00 C
|
| 186 |
+
ATOM 176 C GLY A 12 10.684 7.092 -10.730 1.00 0.00 C
|
| 187 |
+
ATOM 177 O GLY A 12 11.234 8.026 -11.317 1.00 0.00 O
|
| 188 |
+
ATOM 178 H GLY A 12 9.725 5.835 -7.828 1.00 0.00 H
|
| 189 |
+
ATOM 179 1HA GLY A 12 10.713 7.749 -8.701 1.00 0.00 H
|
| 190 |
+
ATOM 180 2HA GLY A 12 12.017 6.655 -9.123 1.00 0.00 H
|
| 191 |
+
ATOM 181 N GLU A 13 9.759 6.397 -11.452 1.00 0.00 N
|
| 192 |
+
ATOM 182 CA GLU A 13 9.359 6.562 -12.846 1.00 0.00 C
|
| 193 |
+
ATOM 183 C GLU A 13 8.123 7.449 -12.964 1.00 0.00 C
|
| 194 |
+
ATOM 184 O GLU A 13 7.340 7.561 -12.018 1.00 0.00 O
|
| 195 |
+
ATOM 185 CB GLU A 13 9.092 5.201 -13.493 1.00 0.00 C
|
| 196 |
+
ATOM 186 CG GLU A 13 10.320 4.303 -13.566 1.00 0.00 C
|
| 197 |
+
ATOM 187 CD GLU A 13 10.135 3.108 -14.486 1.00 0.00 C
|
| 198 |
+
ATOM 188 OE1 GLU A 13 11.135 2.421 -14.798 1.00 0.00 O
|
| 199 |
+
ATOM 189 OE2 GLU A 13 8.982 2.855 -14.900 1.00 0.00 O
|
| 200 |
+
ATOM 190 H GLU A 13 9.318 5.678 -10.895 1.00 0.00 H
|
| 201 |
+
ATOM 191 HA GLU A 13 10.173 7.049 -13.384 1.00 0.00 H
|
| 202 |
+
ATOM 192 1HB GLU A 13 8.320 4.676 -12.931 1.00 0.00 H
|
| 203 |
+
ATOM 193 2HB GLU A 13 8.717 5.347 -14.506 1.00 0.00 H
|
| 204 |
+
ATOM 194 1HG GLU A 13 11.166 4.890 -13.923 1.00 0.00 H
|
| 205 |
+
ATOM 195 2HG GLU A 13 10.557 3.947 -12.564 1.00 0.00 H
|
| 206 |
+
ATOM 196 N ALA A 14 8.127 8.298 -14.046 1.00 0.00 N
|
| 207 |
+
ATOM 197 CA ALA A 14 6.965 9.141 -14.316 1.00 0.00 C
|
| 208 |
+
ATOM 198 C ALA A 14 5.705 8.299 -14.493 1.00 0.00 C
|
| 209 |
+
ATOM 199 O ALA A 14 5.627 7.471 -15.404 1.00 0.00 O
|
| 210 |
+
ATOM 200 CB ALA A 14 7.207 9.999 -15.556 1.00 0.00 C
|
| 211 |
+
ATOM 201 H ALA A 14 8.926 8.349 -14.662 1.00 0.00 H
|
| 212 |
+
ATOM 202 HA ALA A 14 6.815 9.796 -13.458 1.00 0.00 H
|
| 213 |
+
ATOM 203 1HB ALA A 14 6.332 10.622 -15.744 1.00 0.00 H
|
| 214 |
+
ATOM 204 2HB ALA A 14 8.077 10.635 -15.394 1.00 0.00 H
|
| 215 |
+
ATOM 205 3HB ALA A 14 7.384 9.354 -16.415 1.00 0.00 H
|
| 216 |
+
ATOM 206 N LEU A 15 4.827 8.388 -13.576 1.00 0.00 N
|
| 217 |
+
ATOM 207 CA LEU A 15 3.623 7.564 -13.588 1.00 0.00 C
|
| 218 |
+
ATOM 208 C LEU A 15 2.383 8.408 -13.312 1.00 0.00 C
|
| 219 |
+
ATOM 209 O LEU A 15 2.465 9.461 -12.679 1.00 0.00 O
|
| 220 |
+
ATOM 210 CB LEU A 15 3.731 6.441 -12.553 1.00 0.00 C
|
| 221 |
+
ATOM 211 CG LEU A 15 4.801 5.380 -12.813 1.00 0.00 C
|
| 222 |
+
ATOM 212 CD1 LEU A 15 5.129 4.631 -11.526 1.00 0.00 C
|
| 223 |
+
ATOM 213 CD2 LEU A 15 4.342 4.413 -13.899 1.00 0.00 C
|
| 224 |
+
ATOM 214 H LEU A 15 4.966 9.045 -12.821 1.00 0.00 H
|
| 225 |
+
ATOM 215 HA LEU A 15 3.520 7.118 -14.576 1.00 0.00 H
|
| 226 |
+
ATOM 216 1HB LEU A 15 3.942 6.884 -11.581 1.00 0.00 H
|
| 227 |
+
ATOM 217 2HB LEU A 15 2.771 5.928 -12.495 1.00 0.00 H
|
| 228 |
+
ATOM 218 HG LEU A 15 5.723 5.864 -13.137 1.00 0.00 H
|
| 229 |
+
ATOM 219 1HD1 LEU A 15 5.892 3.879 -11.727 1.00 0.00 H
|
| 230 |
+
ATOM 220 2HD1 LEU A 15 5.501 5.334 -10.781 1.00 0.00 H
|
| 231 |
+
ATOM 221 3HD1 LEU A 15 4.230 4.144 -11.150 1.00 0.00 H
|
| 232 |
+
ATOM 222 1HD2 LEU A 15 5.117 3.665 -14.071 1.00 0.00 H
|
| 233 |
+
ATOM 223 2HD2 LEU A 15 3.424 3.918 -13.581 1.00 0.00 H
|
| 234 |
+
ATOM 224 3HD2 LEU A 15 4.157 4.963 -14.822 1.00 0.00 H
|
| 235 |
+
TER
|
| 236 |
+
score 47.036
|
| 237 |
+
silent_score 47.036
|
| 238 |
+
time 0
|
| 239 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_102_171_0001.pdb
ADDED
|
@@ -0,0 +1,278 @@
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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 LYS A 1 C GLY A 15 1.26
|
| 11 |
+
ATOM 1 N LYS A 1 0.297 4.541 1.548 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA LYS A 1 -1.047 5.000 1.889 1.00 0.00 C
|
| 13 |
+
ATOM 3 C LYS A 1 -2.065 3.871 1.749 1.00 0.00 C
|
| 14 |
+
ATOM 4 O LYS A 1 -1.895 2.967 0.931 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB LYS A 1 -1.451 6.183 1.008 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG LYS A 1 -0.558 7.405 1.166 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD LYS A 1 -1.141 8.618 0.453 1.00 0.00 C
|
| 18 |
+
ATOM 8 CE LYS A 1 -0.265 9.850 0.636 1.00 0.00 C
|
| 19 |
+
ATOM 9 NZ LYS A 1 -0.766 11.010 -0.160 1.00 0.00 N
|
| 20 |
+
ATOM 10 H LYS A 1 0.538 4.403 0.577 1.00 0.00 H
|
| 21 |
+
ATOM 11 HA LYS A 1 -1.048 5.325 2.930 1.00 0.00 H
|
| 22 |
+
ATOM 12 1HB LYS A 1 -1.429 5.881 -0.039 1.00 0.00 H
|
| 23 |
+
ATOM 13 2HB LYS A 1 -2.474 6.479 1.242 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HG LYS A 1 -0.445 7.639 2.225 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HG LYS A 1 0.427 7.192 0.752 1.00 0.00 H
|
| 26 |
+
ATOM 16 1HD LYS A 1 -1.232 8.405 -0.613 1.00 0.00 H
|
| 27 |
+
ATOM 17 2HD LYS A 1 -2.134 8.831 0.849 1.00 0.00 H
|
| 28 |
+
ATOM 18 1HE LYS A 1 -0.244 10.128 1.689 1.00 0.00 H
|
| 29 |
+
ATOM 19 2HE LYS A 1 0.754 9.622 0.323 1.00 0.00 H
|
| 30 |
+
ATOM 20 1HZ LYS A 1 -0.161 11.806 -0.014 1.00 0.00 H
|
| 31 |
+
ATOM 21 2HZ LYS A 1 -0.773 10.768 -1.141 1.00 0.00 H
|
| 32 |
+
ATOM 22 3HZ LYS A 1 -1.703 11.242 0.135 1.00 0.00 H
|
| 33 |
+
ATOM 23 N ARG A 2 -3.268 3.716 2.491 1.00 0.00 N
|
| 34 |
+
ATOM 24 CA ARG A 2 -4.306 2.690 2.488 1.00 0.00 C
|
| 35 |
+
ATOM 25 C ARG A 2 -5.474 3.095 1.596 1.00 0.00 C
|
| 36 |
+
ATOM 26 O ARG A 2 -5.875 4.261 1.579 1.00 0.00 O
|
| 37 |
+
ATOM 27 CB ARG A 2 -4.802 2.423 3.911 1.00 0.00 C
|
| 38 |
+
ATOM 28 CG ARG A 2 -3.736 1.862 4.839 1.00 0.00 C
|
| 39 |
+
ATOM 29 CD ARG A 2 -4.312 1.487 6.198 1.00 0.00 C
|
| 40 |
+
ATOM 30 NE ARG A 2 -4.427 2.650 7.074 1.00 0.00 N
|
| 41 |
+
ATOM 31 CZ ARG A 2 -4.359 2.608 8.402 1.00 0.00 C
|
| 42 |
+
ATOM 32 NH1 ARG A 2 -4.174 1.456 9.035 1.00 0.00 N
|
| 43 |
+
ATOM 33 NH2 ARG A 2 -4.476 3.727 9.102 1.00 0.00 N
|
| 44 |
+
ATOM 34 H ARG A 2 -3.355 4.502 3.119 1.00 0.00 H
|
| 45 |
+
ATOM 35 HA ARG A 2 -3.881 1.769 2.089 1.00 0.00 H
|
| 46 |
+
ATOM 36 1HB ARG A 2 -5.177 3.349 4.345 1.00 0.00 H
|
| 47 |
+
ATOM 37 2HB ARG A 2 -5.632 1.717 3.881 1.00 0.00 H
|
| 48 |
+
ATOM 38 1HG ARG A 2 -3.300 0.968 4.393 1.00 0.00 H
|
| 49 |
+
ATOM 39 2HG ARG A 2 -2.956 2.609 4.992 1.00 0.00 H
|
| 50 |
+
ATOM 40 1HD ARG A 2 -5.304 1.057 6.066 1.00 0.00 H
|
| 51 |
+
ATOM 41 2HD ARG A 2 -3.662 0.758 6.680 1.00 0.00 H
|
| 52 |
+
ATOM 42 HE ARG A 2 -4.569 3.553 6.641 1.00 0.00 H
|
| 53 |
+
ATOM 43 1HH1 ARG A 2 -4.083 0.599 8.508 1.00 0.00 H
|
| 54 |
+
ATOM 44 2HH1 ARG A 2 -4.124 1.436 10.043 1.00 0.00 H
|
| 55 |
+
ATOM 45 1HH2 ARG A 2 -4.616 4.608 8.627 1.00 0.00 H
|
| 56 |
+
ATOM 46 2HH2 ARG A 2 -4.425 3.700 10.109 1.00 0.00 H
|
| 57 |
+
ATOM 47 N LYS A 3 -6.190 1.963 0.992 1.00 0.00 N
|
| 58 |
+
ATOM 48 CA LYS A 3 -7.242 2.308 0.039 1.00 0.00 C
|
| 59 |
+
ATOM 49 C LYS A 3 -7.642 1.098 -0.800 1.00 0.00 C
|
| 60 |
+
ATOM 50 O LYS A 3 -7.026 0.035 -0.699 1.00 0.00 O
|
| 61 |
+
ATOM 51 CB LYS A 3 -6.788 3.450 -0.871 1.00 0.00 C
|
| 62 |
+
ATOM 52 CG LYS A 3 -6.471 4.742 -0.132 1.00 0.00 C
|
| 63 |
+
ATOM 53 CD LYS A 3 -7.738 5.514 0.214 1.00 0.00 C
|
| 64 |
+
ATOM 54 CE LYS A 3 -7.417 6.853 0.865 1.00 0.00 C
|
| 65 |
+
ATOM 55 NZ LYS A 3 -8.654 7.564 1.306 1.00 0.00 N
|
| 66 |
+
ATOM 56 H LYS A 3 -6.005 0.990 1.189 1.00 0.00 H
|
| 67 |
+
ATOM 57 HA LYS A 3 -8.120 2.635 0.597 1.00 0.00 H
|
| 68 |
+
ATOM 58 1HB LYS A 3 -5.896 3.146 -1.419 1.00 0.00 H
|
| 69 |
+
ATOM 59 2HB LYS A 3 -7.566 3.662 -1.605 1.00 0.00 H
|
| 70 |
+
ATOM 60 1HG LYS A 3 -5.935 4.512 0.790 1.00 0.00 H
|
| 71 |
+
ATOM 61 2HG LYS A 3 -5.834 5.370 -0.754 1.00 0.00 H
|
| 72 |
+
ATOM 62 1HD LYS A 3 -8.315 5.692 -0.694 1.00 0.00 H
|
| 73 |
+
ATOM 63 2HD LYS A 3 -8.346 4.926 0.901 1.00 0.00 H
|
| 74 |
+
ATOM 64 1HE LYS A 3 -6.775 6.692 1.730 1.00 0.00 H
|
| 75 |
+
ATOM 65 2HE LYS A 3 -6.882 7.484 0.155 1.00 0.00 H
|
| 76 |
+
ATOM 66 1HZ LYS A 3 -8.403 8.445 1.731 1.00 0.00 H
|
| 77 |
+
ATOM 67 2HZ LYS A 3 -9.249 7.733 0.507 1.00 0.00 H
|
| 78 |
+
ATOM 68 3HZ LYS A 3 -9.148 6.995 1.978 1.00 0.00 H
|
| 79 |
+
ATOM 69 N SER A 4 -8.739 1.368 -1.810 1.00 0.00 N
|
| 80 |
+
ATOM 70 CA SER A 4 -9.317 0.392 -2.729 1.00 0.00 C
|
| 81 |
+
ATOM 71 C SER A 4 -8.234 -0.450 -3.395 1.00 0.00 C
|
| 82 |
+
ATOM 72 O SER A 4 -7.043 -0.167 -3.248 1.00 0.00 O
|
| 83 |
+
ATOM 73 CB SER A 4 -10.157 1.094 -3.797 1.00 0.00 C
|
| 84 |
+
ATOM 74 OG SER A 4 -9.326 1.707 -4.768 1.00 0.00 O
|
| 85 |
+
ATOM 75 H SER A 4 -9.080 2.319 -1.824 1.00 0.00 H
|
| 86 |
+
ATOM 76 HA SER A 4 -9.964 -0.277 -2.161 1.00 0.00 H
|
| 87 |
+
ATOM 77 1HB SER A 4 -10.813 0.369 -4.278 1.00 0.00 H
|
| 88 |
+
ATOM 78 2HB SER A 4 -10.789 1.846 -3.326 1.00 0.00 H
|
| 89 |
+
ATOM 79 HG SER A 4 -8.423 1.520 -4.500 1.00 0.00 H
|
| 90 |
+
ATOM 80 N GLN A 5 -8.480 -1.653 -4.017 1.00 0.00 N
|
| 91 |
+
ATOM 81 CA GLN A 5 -7.531 -2.599 -4.594 1.00 0.00 C
|
| 92 |
+
ATOM 82 C GLN A 5 -6.573 -1.902 -5.556 1.00 0.00 C
|
| 93 |
+
ATOM 83 O GLN A 5 -5.361 -2.116 -5.497 1.00 0.00 O
|
| 94 |
+
ATOM 84 CB GLN A 5 -8.269 -3.728 -5.315 1.00 0.00 C
|
| 95 |
+
ATOM 85 CG GLN A 5 -7.393 -4.934 -5.629 1.00 0.00 C
|
| 96 |
+
ATOM 86 CD GLN A 5 -8.162 -6.062 -6.289 1.00 0.00 C
|
| 97 |
+
ATOM 87 OE1 GLN A 5 -8.629 -5.932 -7.426 1.00 0.00 O
|
| 98 |
+
ATOM 88 NE2 GLN A 5 -8.301 -7.179 -5.583 1.00 0.00 N
|
| 99 |
+
ATOM 89 H GLN A 5 -9.467 -1.863 -4.053 1.00 0.00 H
|
| 100 |
+
ATOM 90 HA GLN A 5 -6.939 -3.030 -3.787 1.00 0.00 H
|
| 101 |
+
ATOM 91 1HB GLN A 5 -9.105 -4.066 -4.702 1.00 0.00 H
|
| 102 |
+
ATOM 92 2HB GLN A 5 -8.680 -3.353 -6.252 1.00 0.00 H
|
| 103 |
+
ATOM 93 1HG GLN A 5 -6.597 -4.625 -6.306 1.00 0.00 H
|
| 104 |
+
ATOM 94 2HG GLN A 5 -6.967 -5.313 -4.700 1.00 0.00 H
|
| 105 |
+
ATOM 95 1HE2 GLN A 5 -8.799 -7.957 -5.969 1.00 0.00 H
|
| 106 |
+
ATOM 96 2HE2 GLN A 5 -7.908 -7.244 -4.666 1.00 0.00 H
|
| 107 |
+
ATOM 97 N ARG A 6 -7.259 -1.069 -6.641 1.00 0.00 N
|
| 108 |
+
ATOM 98 CA ARG A 6 -6.394 -0.278 -7.511 1.00 0.00 C
|
| 109 |
+
ATOM 99 C ARG A 6 -5.595 0.742 -6.707 1.00 0.00 C
|
| 110 |
+
ATOM 100 O ARG A 6 -4.407 0.950 -6.964 1.00 0.00 O
|
| 111 |
+
ATOM 101 CB ARG A 6 -7.219 0.433 -8.586 1.00 0.00 C
|
| 112 |
+
ATOM 102 CG ARG A 6 -6.383 1.224 -9.580 1.00 0.00 C
|
| 113 |
+
ATOM 103 CD ARG A 6 -7.248 1.883 -10.646 1.00 0.00 C
|
| 114 |
+
ATOM 104 NE ARG A 6 -6.498 2.874 -11.412 1.00 0.00 N
|
| 115 |
+
ATOM 105 CZ ARG A 6 -6.914 3.427 -12.548 1.00 0.00 C
|
| 116 |
+
ATOM 106 NH1 ARG A 6 -8.087 3.095 -13.074 1.00 0.00 N
|
| 117 |
+
ATOM 107 NH2 ARG A 6 -6.151 4.319 -13.163 1.00 0.00 N
|
| 118 |
+
ATOM 108 H ARG A 6 -8.259 -1.039 -6.783 1.00 0.00 H
|
| 119 |
+
ATOM 109 HA ARG A 6 -5.689 -0.950 -8.001 1.00 0.00 H
|
| 120 |
+
ATOM 110 1HB ARG A 6 -7.802 -0.300 -9.141 1.00 0.00 H
|
| 121 |
+
ATOM 111 2HB ARG A 6 -7.921 1.118 -8.112 1.00 0.00 H
|
| 122 |
+
ATOM 112 1HG ARG A 6 -5.834 2.005 -9.053 1.00 0.00 H
|
| 123 |
+
ATOM 113 2HG ARG A 6 -5.678 0.556 -10.076 1.00 0.00 H
|
| 124 |
+
ATOM 114 1HD ARG A 6 -7.617 1.124 -11.335 1.00 0.00 H
|
| 125 |
+
ATOM 115 2HD ARG A 6 -8.092 2.383 -10.172 1.00 0.00 H
|
| 126 |
+
ATOM 116 HE ARG A 6 -5.597 3.161 -11.054 1.00 0.00 H
|
| 127 |
+
ATOM 117 1HH1 ARG A 6 -8.674 2.416 -12.611 1.00 0.00 H
|
| 128 |
+
ATOM 118 2HH1 ARG A 6 -8.392 3.521 -13.937 1.00 0.00 H
|
| 129 |
+
ATOM 119 1HH2 ARG A 6 -5.257 4.577 -12.769 1.00 0.00 H
|
| 130 |
+
ATOM 120 2HH2 ARG A 6 -6.463 4.741 -14.025 1.00 0.00 H
|
| 131 |
+
ATOM 121 N GLU A 7 -6.263 1.251 -5.759 1.00 0.00 N
|
| 132 |
+
ATOM 122 CA GLU A 7 -5.622 2.227 -4.882 1.00 0.00 C
|
| 133 |
+
ATOM 123 C GLU A 7 -4.578 1.564 -3.988 1.00 0.00 C
|
| 134 |
+
ATOM 124 O GLU A 7 -3.563 2.176 -3.650 1.00 0.00 O
|
| 135 |
+
ATOM 125 CB GLU A 7 -6.666 2.948 -4.026 1.00 0.00 C
|
| 136 |
+
ATOM 126 CG GLU A 7 -7.579 3.873 -4.818 1.00 0.00 C
|
| 137 |
+
ATOM 127 CD GLU A 7 -8.545 4.656 -3.944 1.00 0.00 C
|
| 138 |
+
ATOM 128 OE1 GLU A 7 -8.254 5.830 -3.619 1.00 0.00 O
|
| 139 |
+
ATOM 129 OE2 GLU A 7 -9.600 4.091 -3.580 1.00 0.00 O
|
| 140 |
+
ATOM 130 H GLU A 7 -7.227 1.000 -5.594 1.00 0.00 H
|
| 141 |
+
ATOM 131 HA GLU A 7 -5.110 2.965 -5.501 1.00 0.00 H
|
| 142 |
+
ATOM 132 1HB GLU A 7 -7.288 2.213 -3.515 1.00 0.00 H
|
| 143 |
+
ATOM 133 2HB GLU A 7 -6.163 3.540 -3.261 1.00 0.00 H
|
| 144 |
+
ATOM 134 1HG GLU A 7 -6.966 4.579 -5.379 1.00 0.00 H
|
| 145 |
+
ATOM 135 2HG GLU A 7 -8.148 3.280 -5.533 1.00 0.00 H
|
| 146 |
+
ATOM 136 N VAL A 8 -4.828 0.257 -3.703 1.00 0.00 N
|
| 147 |
+
ATOM 137 CA VAL A 8 -3.955 -0.572 -2.878 1.00 0.00 C
|
| 148 |
+
ATOM 138 C VAL A 8 -2.570 -0.656 -3.514 1.00 0.00 C
|
| 149 |
+
ATOM 139 O VAL A 8 -1.555 -0.578 -2.818 1.00 0.00 O
|
| 150 |
+
ATOM 140 CB VAL A 8 -4.539 -1.989 -2.682 1.00 0.00 C
|
| 151 |
+
ATOM 141 CG1 VAL A 8 -3.534 -2.894 -1.971 1.00 0.00 C
|
| 152 |
+
ATOM 142 CG2 VAL A 8 -5.849 -1.923 -1.899 1.00 0.00 C
|
| 153 |
+
ATOM 143 H VAL A 8 -5.668 -0.148 -4.091 1.00 0.00 H
|
| 154 |
+
ATOM 144 HA VAL A 8 -3.860 -0.105 -1.897 1.00 0.00 H
|
| 155 |
+
ATOM 145 HB VAL A 8 -4.727 -2.433 -3.660 1.00 0.00 H
|
| 156 |
+
ATOM 146 1HG1 VAL A 8 -3.965 -3.887 -1.843 1.00 0.00 H
|
| 157 |
+
ATOM 147 2HG1 VAL A 8 -2.625 -2.968 -2.568 1.00 0.00 H
|
| 158 |
+
ATOM 148 3HG1 VAL A 8 -3.295 -2.475 -0.994 1.00 0.00 H
|
| 159 |
+
ATOM 149 1HG2 VAL A 8 -6.247 -2.929 -1.771 1.00 0.00 H
|
| 160 |
+
ATOM 150 2HG2 VAL A 8 -5.666 -1.477 -0.921 1.00 0.00 H
|
| 161 |
+
ATOM 151 3HG2 VAL A 8 -6.570 -1.315 -2.446 1.00 0.00 H
|
| 162 |
+
ATOM 152 N MET A 9 -2.629 -0.810 -4.922 1.00 0.00 N
|
| 163 |
+
ATOM 153 CA MET A 9 -1.353 -0.932 -5.623 1.00 0.00 C
|
| 164 |
+
ATOM 154 C MET A 9 -0.548 0.359 -5.516 1.00 0.00 C
|
| 165 |
+
ATOM 155 O MET A 9 0.651 0.325 -5.234 1.00 0.00 O
|
| 166 |
+
ATOM 156 CB MET A 9 -1.579 -1.287 -7.094 1.00 0.00 C
|
| 167 |
+
ATOM 157 CG MET A 9 -0.302 -1.630 -7.844 1.00 0.00 C
|
| 168 |
+
ATOM 158 SD MET A 9 -0.626 -2.193 -9.560 1.00 0.00 S
|
| 169 |
+
ATOM 159 CE MET A 9 0.981 -1.836 -10.323 1.00 0.00 C
|
| 170 |
+
ATOM 160 H MET A 9 -3.487 -0.839 -5.454 1.00 0.00 H
|
| 171 |
+
ATOM 161 HA MET A 9 -0.778 -1.732 -5.157 1.00 0.00 H
|
| 172 |
+
ATOM 162 1HB MET A 9 -2.254 -2.139 -7.163 1.00 0.00 H
|
| 173 |
+
ATOM 163 2HB MET A 9 -2.058 -0.449 -7.602 1.00 0.00 H
|
| 174 |
+
ATOM 164 1HG MET A 9 0.344 -0.753 -7.883 1.00 0.00 H
|
| 175 |
+
ATOM 165 2HG MET A 9 0.229 -2.421 -7.315 1.00 0.00 H
|
| 176 |
+
ATOM 166 1HE MET A 9 0.956 -2.121 -11.375 1.00 0.00 H
|
| 177 |
+
ATOM 167 2HE MET A 9 1.195 -0.769 -10.240 1.00 0.00 H
|
| 178 |
+
ATOM 168 3HE MET A 9 1.760 -2.403 -9.812 1.00 0.00 H
|
| 179 |
+
ATOM 169 N ILE A 10 -1.064 1.445 -5.771 1.00 0.00 N
|
| 180 |
+
ATOM 170 CA ILE A 10 -0.446 2.763 -5.667 1.00 0.00 C
|
| 181 |
+
ATOM 171 C ILE A 10 -0.009 3.014 -4.225 1.00 0.00 C
|
| 182 |
+
ATOM 172 O ILE A 10 1.099 3.497 -3.981 1.00 0.00 O
|
| 183 |
+
ATOM 173 CB ILE A 10 -1.408 3.877 -6.138 1.00 0.00 C
|
| 184 |
+
ATOM 174 CG1 ILE A 10 -1.718 3.719 -7.631 1.00 0.00 C
|
| 185 |
+
ATOM 175 CG2 ILE A 10 -0.817 5.259 -5.844 1.00 0.00 C
|
| 186 |
+
ATOM 176 CD1 ILE A 10 -2.822 4.637 -8.134 1.00 0.00 C
|
| 187 |
+
ATOM 177 H ILE A 10 -2.022 1.374 -6.084 1.00 0.00 H
|
| 188 |
+
ATOM 178 HA ILE A 10 0.436 2.783 -6.306 1.00 0.00 H
|
| 189 |
+
ATOM 179 HB ILE A 10 -2.359 3.781 -5.615 1.00 0.00 H
|
| 190 |
+
ATOM 180 1HG1 ILE A 10 -0.819 3.919 -8.212 1.00 0.00 H
|
| 191 |
+
ATOM 181 2HG1 ILE A 10 -2.015 2.690 -7.834 1.00 0.00 H
|
| 192 |
+
ATOM 182 1HG2 ILE A 10 -1.508 6.030 -6.183 1.00 0.00 H
|
| 193 |
+
ATOM 183 2HG2 ILE A 10 -0.654 5.364 -4.772 1.00 0.00 H
|
| 194 |
+
ATOM 184 3HG2 ILE A 10 0.133 5.368 -6.368 1.00 0.00 H
|
| 195 |
+
ATOM 185 1HD1 ILE A 10 -2.982 4.464 -9.199 1.00 0.00 H
|
| 196 |
+
ATOM 186 2HD1 ILE A 10 -3.744 4.429 -7.590 1.00 0.00 H
|
| 197 |
+
ATOM 187 3HD1 ILE A 10 -2.532 5.675 -7.975 1.00 0.00 H
|
| 198 |
+
ATOM 188 N MET A 11 -0.754 2.673 -3.208 1.00 0.00 N
|
| 199 |
+
ATOM 189 CA MET A 11 -0.465 2.839 -1.787 1.00 0.00 C
|
| 200 |
+
ATOM 190 C MET A 11 0.777 2.049 -1.388 1.00 0.00 C
|
| 201 |
+
ATOM 191 O MET A 11 1.590 2.523 -0.593 1.00 0.00 O
|
| 202 |
+
ATOM 192 CB MET A 11 -1.660 2.397 -0.939 1.00 0.00 C
|
| 203 |
+
ATOM 193 CG MET A 11 -2.732 3.464 -0.788 1.00 0.00 C
|
| 204 |
+
ATOM 194 SD MET A 11 -4.048 2.976 0.394 1.00 0.00 S
|
| 205 |
+
ATOM 195 CE MET A 11 -4.894 1.700 -0.579 1.00 0.00 C
|
| 206 |
+
ATOM 196 H MET A 11 -1.626 2.246 -3.486 1.00 0.00 H
|
| 207 |
+
ATOM 197 HA MET A 11 -0.274 3.894 -1.594 1.00 0.00 H
|
| 208 |
+
ATOM 198 1HB MET A 11 -2.118 1.516 -1.387 1.00 0.00 H
|
| 209 |
+
ATOM 199 2HB MET A 11 -1.316 2.117 0.057 1.00 0.00 H
|
| 210 |
+
ATOM 200 1HG MET A 11 -2.277 4.389 -0.437 1.00 0.00 H
|
| 211 |
+
ATOM 201 2HG MET A 11 -3.192 3.657 -1.757 1.00 0.00 H
|
| 212 |
+
ATOM 202 1HE MET A 11 -5.727 1.296 -0.003 1.00 0.00 H
|
| 213 |
+
ATOM 203 2HE MET A 11 -5.270 2.138 -1.505 1.00 0.00 H
|
| 214 |
+
ATOM 204 3HE MET A 11 -4.193 0.898 -0.816 1.00 0.00 H
|
| 215 |
+
ATOM 205 N LEU A 12 0.942 0.913 -1.821 1.00 0.00 N
|
| 216 |
+
ATOM 206 CA LEU A 12 2.107 0.078 -1.552 1.00 0.00 C
|
| 217 |
+
ATOM 207 C LEU A 12 3.385 0.755 -2.035 1.00 0.00 C
|
| 218 |
+
ATOM 208 O LEU A 12 4.420 0.686 -1.368 1.00 0.00 O
|
| 219 |
+
ATOM 209 CB LEU A 12 1.954 -1.289 -2.224 1.00 0.00 C
|
| 220 |
+
ATOM 210 CG LEU A 12 0.906 -2.227 -1.622 1.00 0.00 C
|
| 221 |
+
ATOM 211 CD1 LEU A 12 0.760 -3.479 -2.481 1.00 0.00 C
|
| 222 |
+
ATOM 212 CD2 LEU A 12 1.277 -2.595 -0.190 1.00 0.00 C
|
| 223 |
+
ATOM 213 H LEU A 12 0.202 0.551 -2.405 1.00 0.00 H
|
| 224 |
+
ATOM 214 HA LEU A 12 2.185 -0.070 -0.476 1.00 0.00 H
|
| 225 |
+
ATOM 215 1HB LEU A 12 1.690 -1.135 -3.269 1.00 0.00 H
|
| 226 |
+
ATOM 216 2HB LEU A 12 2.913 -1.805 -2.185 1.00 0.00 H
|
| 227 |
+
ATOM 217 HG LEU A 12 -0.066 -1.733 -1.620 1.00 0.00 H
|
| 228 |
+
ATOM 218 1HD1 LEU A 12 0.011 -4.137 -2.041 1.00 0.00 H
|
| 229 |
+
ATOM 219 2HD1 LEU A 12 0.447 -3.196 -3.486 1.00 0.00 H
|
| 230 |
+
ATOM 220 3HD1 LEU A 12 1.716 -4.000 -2.530 1.00 0.00 H
|
| 231 |
+
ATOM 221 1HD2 LEU A 12 0.519 -3.262 0.222 1.00 0.00 H
|
| 232 |
+
ATOM 222 2HD2 LEU A 12 2.245 -3.096 -0.182 1.00 0.00 H
|
| 233 |
+
ATOM 223 3HD2 LEU A 12 1.332 -1.690 0.416 1.00 0.00 H
|
| 234 |
+
ATOM 224 N ILE A 13 3.159 1.465 -3.046 1.00 0.00 N
|
| 235 |
+
ATOM 225 CA ILE A 13 4.309 2.184 -3.584 1.00 0.00 C
|
| 236 |
+
ATOM 226 C ILE A 13 4.518 3.480 -2.805 1.00 0.00 C
|
| 237 |
+
ATOM 227 O ILE A 13 5.647 3.820 -2.444 1.00 0.00 O
|
| 238 |
+
ATOM 228 CB ILE A 13 4.133 2.485 -5.089 1.00 0.00 C
|
| 239 |
+
ATOM 229 CG1 ILE A 13 4.070 1.181 -5.891 1.00 0.00 C
|
| 240 |
+
ATOM 230 CG2 ILE A 13 5.264 3.385 -5.595 1.00 0.00 C
|
| 241 |
+
ATOM 231 CD1 ILE A 13 3.633 1.364 -7.338 1.00 0.00 C
|
| 242 |
+
ATOM 232 H ILE A 13 2.261 1.567 -3.496 1.00 0.00 H
|
| 243 |
+
ATOM 233 HA ILE A 13 5.194 1.560 -3.463 1.00 0.00 H
|
| 244 |
+
ATOM 234 HB ILE A 13 3.181 2.991 -5.250 1.00 0.00 H
|
| 245 |
+
ATOM 235 1HG1 ILE A 13 5.050 0.706 -5.890 1.00 0.00 H
|
| 246 |
+
ATOM 236 2HG1 ILE A 13 3.373 0.492 -5.412 1.00 0.00 H
|
| 247 |
+
ATOM 237 1HG2 ILE A 13 5.122 3.585 -6.657 1.00 0.00 H
|
| 248 |
+
ATOM 238 2HG2 ILE A 13 5.255 4.325 -5.045 1.00 0.00 H
|
| 249 |
+
ATOM 239 3HG2 ILE A 13 6.221 2.886 -5.444 1.00 0.00 H
|
| 250 |
+
ATOM 240 1HD1 ILE A 13 3.613 0.395 -7.838 1.00 0.00 H
|
| 251 |
+
ATOM 241 2HD1 ILE A 13 2.636 1.806 -7.364 1.00 0.00 H
|
| 252 |
+
ATOM 242 3HD1 ILE A 13 4.335 2.021 -7.850 1.00 0.00 H
|
| 253 |
+
ATOM 243 N THR A 14 3.287 4.009 -2.430 1.00 0.00 N
|
| 254 |
+
ATOM 244 CA THR A 14 3.387 5.318 -1.795 1.00 0.00 C
|
| 255 |
+
ATOM 245 C THR A 14 3.325 5.188 -0.275 1.00 0.00 C
|
| 256 |
+
ATOM 246 O THR A 14 3.737 6.097 0.448 1.00 0.00 O
|
| 257 |
+
ATOM 247 CB THR A 14 2.268 6.260 -2.278 1.00 0.00 C
|
| 258 |
+
ATOM 248 OG1 THR A 14 0.996 5.685 -1.957 1.00 0.00 O
|
| 259 |
+
ATOM 249 CG2 THR A 14 2.348 6.482 -3.784 1.00 0.00 C
|
| 260 |
+
ATOM 250 H THR A 14 2.376 3.590 -2.552 1.00 0.00 H
|
| 261 |
+
ATOM 251 HA THR A 14 4.346 5.761 -2.064 1.00 0.00 H
|
| 262 |
+
ATOM 252 HB THR A 14 2.360 7.222 -1.775 1.00 0.00 H
|
| 263 |
+
ATOM 253 HG1 THR A 14 1.129 4.843 -1.514 1.00 0.00 H
|
| 264 |
+
ATOM 254 1HG2 THR A 14 1.546 7.151 -4.096 1.00 0.00 H
|
| 265 |
+
ATOM 255 2HG2 THR A 14 3.311 6.927 -4.036 1.00 0.00 H
|
| 266 |
+
ATOM 256 3HG2 THR A 14 2.244 5.527 -4.298 1.00 0.00 H
|
| 267 |
+
ATOM 257 N GLY A 15 2.759 4.010 0.302 1.00 0.00 N
|
| 268 |
+
ATOM 258 CA GLY A 15 2.600 3.750 1.724 1.00 0.00 C
|
| 269 |
+
ATOM 259 C GLY A 15 1.286 4.263 2.282 1.00 0.00 C
|
| 270 |
+
ATOM 260 O GLY A 15 1.137 4.429 3.493 1.00 0.00 O
|
| 271 |
+
ATOM 261 H GLY A 15 2.451 3.315 -0.363 1.00 0.00 H
|
| 272 |
+
ATOM 262 1HA GLY A 15 2.661 2.677 1.907 1.00 0.00 H
|
| 273 |
+
ATOM 263 2HA GLY A 15 3.417 4.216 2.273 1.00 0.00 H
|
| 274 |
+
TER
|
| 275 |
+
score 1118.8
|
| 276 |
+
silent_score 1118.8
|
| 277 |
+
time 0
|
| 278 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_102_190_0001.pdb
ADDED
|
@@ -0,0 +1,248 @@
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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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|
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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 PRO A 1 C LEU A 15 1.38
|
| 11 |
+
ATOM 1 N PRO A 1 2.446 5.107 2.113 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA PRO A 1 1.786 3.972 2.763 1.00 0.00 C
|
| 13 |
+
ATOM 3 C PRO A 1 0.596 4.395 3.622 1.00 0.00 C
|
| 14 |
+
ATOM 4 O PRO A 1 0.731 5.226 4.520 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB PRO A 1 2.895 3.366 3.626 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG PRO A 1 4.166 3.878 3.030 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD PRO A 1 3.876 5.172 2.325 1.00 0.00 C
|
| 18 |
+
ATOM 8 HA PRO A 1 1.454 3.258 1.995 1.00 0.00 H
|
| 19 |
+
ATOM 9 1HB PRO A 1 2.767 3.674 4.674 1.00 0.00 H
|
| 20 |
+
ATOM 10 2HB PRO A 1 2.831 2.268 3.604 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HG PRO A 1 4.921 4.027 3.816 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HG PRO A 1 4.580 3.140 2.327 1.00 0.00 H
|
| 23 |
+
ATOM 13 1HD PRO A 1 4.155 6.015 2.974 1.00 0.00 H
|
| 24 |
+
ATOM 14 2HD PRO A 1 4.436 5.208 1.379 1.00 0.00 H
|
| 25 |
+
ATOM 15 N GLY A 2 -0.589 3.737 3.256 1.00 0.00 N
|
| 26 |
+
ATOM 16 CA GLY A 2 -1.816 4.003 3.989 1.00 0.00 C
|
| 27 |
+
ATOM 17 C GLY A 2 -2.693 5.048 3.326 1.00 0.00 C
|
| 28 |
+
ATOM 18 O GLY A 2 -3.798 5.329 3.797 1.00 0.00 O
|
| 29 |
+
ATOM 19 H GLY A 2 -0.606 3.079 2.490 1.00 0.00 H
|
| 30 |
+
ATOM 20 1HA GLY A 2 -2.388 3.080 4.089 1.00 0.00 H
|
| 31 |
+
ATOM 21 2HA GLY A 2 -1.572 4.340 4.996 1.00 0.00 H
|
| 32 |
+
ATOM 22 N GLU A 3 -2.058 5.662 2.244 1.00 0.00 N
|
| 33 |
+
ATOM 23 CA GLU A 3 -2.846 6.682 1.557 1.00 0.00 C
|
| 34 |
+
ATOM 24 C GLU A 3 -3.667 6.074 0.424 1.00 0.00 C
|
| 35 |
+
ATOM 25 O GLU A 3 -3.208 5.158 -0.261 1.00 0.00 O
|
| 36 |
+
ATOM 26 CB GLU A 3 -1.938 7.788 1.014 1.00 0.00 C
|
| 37 |
+
ATOM 27 CG GLU A 3 -1.465 8.771 2.075 1.00 0.00 C
|
| 38 |
+
ATOM 28 CD GLU A 3 -0.676 9.938 1.503 1.00 0.00 C
|
| 39 |
+
ATOM 29 OE1 GLU A 3 -0.699 11.038 2.101 1.00 0.00 O
|
| 40 |
+
ATOM 30 OE2 GLU A 3 -0.032 9.752 0.447 1.00 0.00 O
|
| 41 |
+
ATOM 31 H GLU A 3 -1.125 5.457 1.916 1.00 0.00 H
|
| 42 |
+
ATOM 32 HA GLU A 3 -3.541 7.123 2.273 1.00 0.00 H
|
| 43 |
+
ATOM 33 1HB GLU A 3 -1.059 7.342 0.548 1.00 0.00 H
|
| 44 |
+
ATOM 34 2HB GLU A 3 -2.468 8.348 0.243 1.00 0.00 H
|
| 45 |
+
ATOM 35 1HG GLU A 3 -2.333 9.163 2.605 1.00 0.00 H
|
| 46 |
+
ATOM 36 2HG GLU A 3 -0.843 8.241 2.795 1.00 0.00 H
|
| 47 |
+
ATOM 37 N LYS A 4 -4.939 6.373 0.479 1.00 0.00 N
|
| 48 |
+
ATOM 38 CA LYS A 4 -5.822 5.920 -0.592 1.00 0.00 C
|
| 49 |
+
ATOM 39 C LYS A 4 -5.917 6.962 -1.703 1.00 0.00 C
|
| 50 |
+
ATOM 40 O LYS A 4 -6.000 8.161 -1.431 1.00 0.00 O
|
| 51 |
+
ATOM 41 CB LYS A 4 -7.216 5.610 -0.044 1.00 0.00 C
|
| 52 |
+
ATOM 42 CG LYS A 4 -7.252 4.443 0.932 1.00 0.00 C
|
| 53 |
+
ATOM 43 CD LYS A 4 -8.677 4.108 1.351 1.00 0.00 C
|
| 54 |
+
ATOM 44 CE LYS A 4 -8.716 2.925 2.309 1.00 0.00 C
|
| 55 |
+
ATOM 45 NZ LYS A 4 -10.111 2.603 2.735 1.00 0.00 N
|
| 56 |
+
ATOM 46 H LYS A 4 -5.326 6.909 1.243 1.00 0.00 H
|
| 57 |
+
ATOM 47 HA LYS A 4 -5.406 5.008 -1.021 1.00 0.00 H
|
| 58 |
+
ATOM 48 1HB LYS A 4 -7.611 6.489 0.465 1.00 0.00 H
|
| 59 |
+
ATOM 49 2HB LYS A 4 -7.889 5.381 -0.870 1.00 0.00 H
|
| 60 |
+
ATOM 50 1HG LYS A 4 -6.806 3.564 0.465 1.00 0.00 H
|
| 61 |
+
ATOM 51 2HG LYS A 4 -6.673 4.694 1.820 1.00 0.00 H
|
| 62 |
+
ATOM 52 1HD LYS A 4 -9.126 4.974 1.840 1.00 0.00 H
|
| 63 |
+
ATOM 53 2HD LYS A 4 -9.268 3.865 0.468 1.00 0.00 H
|
| 64 |
+
ATOM 54 1HE LYS A 4 -8.284 2.051 1.825 1.00 0.00 H
|
| 65 |
+
ATOM 55 2HE LYS A 4 -8.122 3.153 3.194 1.00 0.00 H
|
| 66 |
+
ATOM 56 1HZ LYS A 4 -10.097 1.816 3.368 1.00 0.00 H
|
| 67 |
+
ATOM 57 2HZ LYS A 4 -10.514 3.403 3.202 1.00 0.00 H
|
| 68 |
+
ATOM 58 3HZ LYS A 4 -10.666 2.372 1.924 1.00 0.00 H
|
| 69 |
+
ATOM 59 N ASP A 5 -5.460 6.467 -2.774 1.00 0.00 N
|
| 70 |
+
ATOM 60 CA ASP A 5 -5.643 7.335 -3.933 1.00 0.00 C
|
| 71 |
+
ATOM 61 C ASP A 5 -7.078 7.266 -4.450 1.00 0.00 C
|
| 72 |
+
ATOM 62 O ASP A 5 -7.579 6.185 -4.764 1.00 0.00 O
|
| 73 |
+
ATOM 63 CB ASP A 5 -4.664 6.957 -5.047 1.00 0.00 C
|
| 74 |
+
ATOM 64 CG ASP A 5 -4.672 7.941 -6.203 1.00 0.00 C
|
| 75 |
+
ATOM 65 OD1 ASP A 5 -5.172 7.596 -7.295 1.00 0.00 O
|
| 76 |
+
ATOM 66 OD2 ASP A 5 -4.171 9.072 -6.021 1.00 0.00 O
|
| 77 |
+
ATOM 67 H ASP A 5 -5.004 5.574 -2.895 1.00 0.00 H
|
| 78 |
+
ATOM 68 HA ASP A 5 -5.445 8.363 -3.630 1.00 0.00 H
|
| 79 |
+
ATOM 69 1HB ASP A 5 -3.653 6.905 -4.641 1.00 0.00 H
|
| 80 |
+
ATOM 70 2HB ASP A 5 -4.914 5.967 -5.431 1.00 0.00 H
|
| 81 |
+
ATOM 71 N ASN A 6 -7.807 8.346 -4.298 1.00 0.00 N
|
| 82 |
+
ATOM 72 CA ASN A 6 -9.199 8.406 -4.730 1.00 0.00 C
|
| 83 |
+
ATOM 73 C ASN A 6 -9.354 9.218 -6.013 1.00 0.00 C
|
| 84 |
+
ATOM 74 O ASN A 6 -10.453 9.673 -6.336 1.00 0.00 O
|
| 85 |
+
ATOM 75 CB ASN A 6 -10.080 8.989 -3.623 1.00 0.00 C
|
| 86 |
+
ATOM 76 CG ASN A 6 -10.080 8.139 -2.368 1.00 0.00 C
|
| 87 |
+
ATOM 77 OD1 ASN A 6 -10.315 6.929 -2.423 1.00 0.00 O
|
| 88 |
+
ATOM 78 ND2 ASN A 6 -9.815 8.765 -1.228 1.00 0.00 N
|
| 89 |
+
ATOM 79 H ASN A 6 -7.390 9.159 -3.869 1.00 0.00 H
|
| 90 |
+
ATOM 80 HA ASN A 6 -9.538 7.392 -4.947 1.00 0.00 H
|
| 91 |
+
ATOM 81 1HB ASN A 6 -9.730 9.991 -3.369 1.00 0.00 H
|
| 92 |
+
ATOM 82 2HB ASN A 6 -11.104 9.082 -3.984 1.00 0.00 H
|
| 93 |
+
ATOM 83 1HD2 ASN A 6 -9.801 8.254 -0.368 1.00 0.00 H
|
| 94 |
+
ATOM 84 2HD2 ASN A 6 -9.629 9.747 -1.229 1.00 0.00 H
|
| 95 |
+
ATOM 85 N SER A 7 -8.226 9.349 -6.578 1.00 0.00 N
|
| 96 |
+
ATOM 86 CA SER A 7 -8.296 10.307 -7.677 1.00 0.00 C
|
| 97 |
+
ATOM 87 C SER A 7 -8.554 9.606 -9.006 1.00 0.00 C
|
| 98 |
+
ATOM 88 O SER A 7 -8.188 8.442 -9.182 1.00 0.00 O
|
| 99 |
+
ATOM 89 CB SER A 7 -7.004 11.121 -7.763 1.00 0.00 C
|
| 100 |
+
ATOM 90 OG SER A 7 -5.934 10.317 -8.227 1.00 0.00 O
|
| 101 |
+
ATOM 91 H SER A 7 -7.345 8.900 -6.372 1.00 0.00 H
|
| 102 |
+
ATOM 92 HA SER A 7 -9.126 10.990 -7.489 1.00 0.00 H
|
| 103 |
+
ATOM 93 1HB SER A 7 -7.150 11.965 -8.437 1.00 0.00 H
|
| 104 |
+
ATOM 94 2HB SER A 7 -6.763 11.525 -6.781 1.00 0.00 H
|
| 105 |
+
ATOM 95 HG SER A 7 -6.304 9.443 -8.373 1.00 0.00 H
|
| 106 |
+
ATOM 96 N ASN A 8 -9.522 10.077 -9.779 1.00 0.00 N
|
| 107 |
+
ATOM 97 CA ASN A 8 -9.810 9.610 -11.132 1.00 0.00 C
|
| 108 |
+
ATOM 98 C ASN A 8 -8.767 10.105 -12.129 1.00 0.00 C
|
| 109 |
+
ATOM 99 O ASN A 8 -8.873 9.839 -13.328 1.00 0.00 O
|
| 110 |
+
ATOM 100 CB ASN A 8 -11.210 10.051 -11.565 1.00 0.00 C
|
| 111 |
+
ATOM 101 CG ASN A 8 -11.377 11.558 -11.557 1.00 0.00 C
|
| 112 |
+
ATOM 102 OD1 ASN A 8 -10.440 12.297 -11.242 1.00 0.00 O
|
| 113 |
+
ATOM 103 ND2 ASN A 8 -12.570 12.025 -11.905 1.00 0.00 N
|
| 114 |
+
ATOM 104 H ASN A 8 -10.089 10.812 -9.381 1.00 0.00 H
|
| 115 |
+
ATOM 105 HA ASN A 8 -9.771 8.520 -11.138 1.00 0.00 H
|
| 116 |
+
ATOM 106 1HB ASN A 8 -11.414 9.681 -12.571 1.00 0.00 H
|
| 117 |
+
ATOM 107 2HB ASN A 8 -11.952 9.612 -10.898 1.00 0.00 H
|
| 118 |
+
ATOM 108 1HD2 ASN A 8 -12.737 13.011 -11.917 1.00 0.00 H
|
| 119 |
+
ATOM 109 2HD2 ASN A 8 -13.301 11.391 -12.155 1.00 0.00 H
|
| 120 |
+
ATOM 110 N GLY A 9 -7.682 10.779 -11.578 1.00 0.00 N
|
| 121 |
+
ATOM 111 CA GLY A 9 -6.659 11.386 -12.415 1.00 0.00 C
|
| 122 |
+
ATOM 112 C GLY A 9 -5.291 10.756 -12.237 1.00 0.00 C
|
| 123 |
+
ATOM 113 O GLY A 9 -5.181 9.620 -11.773 1.00 0.00 O
|
| 124 |
+
ATOM 114 H GLY A 9 -7.601 10.849 -10.574 1.00 0.00 H
|
| 125 |
+
ATOM 115 1HA GLY A 9 -6.949 11.301 -13.463 1.00 0.00 H
|
| 126 |
+
ATOM 116 2HA GLY A 9 -6.586 12.449 -12.187 1.00 0.00 H
|
| 127 |
+
ATOM 117 N PRO A 10 -4.312 11.369 -12.974 1.00 0.00 N
|
| 128 |
+
ATOM 118 CA PRO A 10 -2.983 10.756 -12.920 1.00 0.00 C
|
| 129 |
+
ATOM 119 C PRO A 10 -2.536 10.440 -11.494 1.00 0.00 C
|
| 130 |
+
ATOM 120 O PRO A 10 -2.841 11.194 -10.566 1.00 0.00 O
|
| 131 |
+
ATOM 121 CB PRO A 10 -2.079 11.817 -13.553 1.00 0.00 C
|
| 132 |
+
ATOM 122 CG PRO A 10 -3.006 12.693 -14.332 1.00 0.00 C
|
| 133 |
+
ATOM 123 CD PRO A 10 -4.363 12.640 -13.692 1.00 0.00 C
|
| 134 |
+
ATOM 124 HA PRO A 10 -2.985 9.835 -13.521 1.00 0.00 H
|
| 135 |
+
ATOM 125 1HB PRO A 10 -1.538 12.367 -12.769 1.00 0.00 H
|
| 136 |
+
ATOM 126 2HB PRO A 10 -1.321 11.335 -14.188 1.00 0.00 H
|
| 137 |
+
ATOM 127 1HG PRO A 10 -2.627 13.726 -14.350 1.00 0.00 H
|
| 138 |
+
ATOM 128 2HG PRO A 10 -3.059 12.356 -15.378 1.00 0.00 H
|
| 139 |
+
ATOM 129 1HD PRO A 10 -4.482 13.496 -13.012 1.00 0.00 H
|
| 140 |
+
ATOM 130 2HD PRO A 10 -5.138 12.654 -14.473 1.00 0.00 H
|
| 141 |
+
ATOM 131 N LYS A 11 -1.951 9.459 -11.570 1.00 0.00 N
|
| 142 |
+
ATOM 132 CA LYS A 11 -1.522 8.784 -10.348 1.00 0.00 C
|
| 143 |
+
ATOM 133 C LYS A 11 -0.499 9.622 -9.587 1.00 0.00 C
|
| 144 |
+
ATOM 134 O LYS A 11 0.432 10.167 -10.184 1.00 0.00 O
|
| 145 |
+
ATOM 135 CB LYS A 11 -0.937 7.408 -10.671 1.00 0.00 C
|
| 146 |
+
ATOM 136 CG LYS A 11 -0.851 6.475 -9.472 1.00 0.00 C
|
| 147 |
+
ATOM 137 CD LYS A 11 -0.542 5.046 -9.898 1.00 0.00 C
|
| 148 |
+
ATOM 138 CE LYS A 11 -0.553 4.093 -8.710 1.00 0.00 C
|
| 149 |
+
ATOM 139 NZ LYS A 11 -0.373 2.673 -9.137 1.00 0.00 N
|
| 150 |
+
ATOM 140 H LYS A 11 -1.724 9.048 -12.464 1.00 0.00 H
|
| 151 |
+
ATOM 141 HA LYS A 11 -2.391 8.650 -9.703 1.00 0.00 H
|
| 152 |
+
ATOM 142 1HB LYS A 11 -1.547 6.923 -11.434 1.00 0.00 H
|
| 153 |
+
ATOM 143 2HB LYS A 11 0.066 7.526 -11.080 1.00 0.00 H
|
| 154 |
+
ATOM 144 1HG LYS A 11 -0.066 6.820 -8.798 1.00 0.00 H
|
| 155 |
+
ATOM 145 2HG LYS A 11 -1.798 6.486 -8.934 1.00 0.00 H
|
| 156 |
+
ATOM 146 1HD LYS A 11 -1.285 4.714 -10.624 1.00 0.00 H
|
| 157 |
+
ATOM 147 2HD LYS A 11 0.441 5.011 -10.368 1.00 0.00 H
|
| 158 |
+
ATOM 148 1HE LYS A 11 0.249 4.359 -8.023 1.00 0.00 H
|
| 159 |
+
ATOM 149 2HE LYS A 11 -1.501 4.184 -8.180 1.00 0.00 H
|
| 160 |
+
ATOM 150 1HZ LYS A 11 -0.386 2.072 -8.325 1.00 0.00 H
|
| 161 |
+
ATOM 151 2HZ LYS A 11 -1.123 2.411 -9.761 1.00 0.00 H
|
| 162 |
+
ATOM 152 3HZ LYS A 11 0.512 2.574 -9.614 1.00 0.00 H
|
| 163 |
+
ATOM 153 N ARG A 12 -0.840 10.067 -8.519 1.00 0.00 N
|
| 164 |
+
ATOM 154 CA ARG A 12 0.155 10.658 -7.630 1.00 0.00 C
|
| 165 |
+
ATOM 155 C ARG A 12 0.769 9.602 -6.717 1.00 0.00 C
|
| 166 |
+
ATOM 156 O ARG A 12 0.171 8.549 -6.487 1.00 0.00 O
|
| 167 |
+
ATOM 157 CB ARG A 12 -0.470 11.776 -6.792 1.00 0.00 C
|
| 168 |
+
ATOM 158 CG ARG A 12 -1.526 11.294 -5.811 1.00 0.00 C
|
| 169 |
+
ATOM 159 CD ARG A 12 -2.161 12.451 -5.052 1.00 0.00 C
|
| 170 |
+
ATOM 160 NE ARG A 12 -2.006 12.297 -3.608 1.00 0.00 N
|
| 171 |
+
ATOM 161 CZ ARG A 12 -2.628 13.039 -2.696 1.00 0.00 C
|
| 172 |
+
ATOM 162 NH1 ARG A 12 -3.464 14.004 -3.062 1.00 0.00 N
|
| 173 |
+
ATOM 163 NH2 ARG A 12 -2.414 12.814 -1.408 1.00 0.00 N
|
| 174 |
+
ATOM 164 H ARG A 12 -1.806 10.038 -8.226 1.00 0.00 H
|
| 175 |
+
ATOM 165 HA ARG A 12 0.953 11.084 -8.239 1.00 0.00 H
|
| 176 |
+
ATOM 166 1HB ARG A 12 0.309 12.286 -6.227 1.00 0.00 H
|
| 177 |
+
ATOM 167 2HB ARG A 12 -0.931 12.511 -7.452 1.00 0.00 H
|
| 178 |
+
ATOM 168 1HG ARG A 12 -2.312 10.767 -6.352 1.00 0.00 H
|
| 179 |
+
ATOM 169 2HG ARG A 12 -1.069 10.619 -5.087 1.00 0.00 H
|
| 180 |
+
ATOM 170 1HD ARG A 12 -1.687 13.386 -5.350 1.00 0.00 H
|
| 181 |
+
ATOM 171 2HD ARG A 12 -3.225 12.495 -5.280 1.00 0.00 H
|
| 182 |
+
ATOM 172 HE ARG A 12 -1.381 11.574 -3.277 1.00 0.00 H
|
| 183 |
+
ATOM 173 1HH1 ARG A 12 -3.633 14.181 -4.042 1.00 0.00 H
|
| 184 |
+
ATOM 174 2HH1 ARG A 12 -3.930 14.561 -2.361 1.00 0.00 H
|
| 185 |
+
ATOM 175 1HH2 ARG A 12 -1.780 12.081 -1.122 1.00 0.00 H
|
| 186 |
+
ATOM 176 2HH2 ARG A 12 -2.884 13.375 -0.713 1.00 0.00 H
|
| 187 |
+
ATOM 177 N LEU A 13 2.049 9.807 -6.519 1.00 0.00 N
|
| 188 |
+
ATOM 178 CA LEU A 13 2.735 8.895 -5.611 1.00 0.00 C
|
| 189 |
+
ATOM 179 C LEU A 13 2.095 8.923 -4.227 1.00 0.00 C
|
| 190 |
+
ATOM 180 O LEU A 13 1.857 9.997 -3.670 1.00 0.00 O
|
| 191 |
+
ATOM 181 CB LEU A 13 4.219 9.256 -5.507 1.00 0.00 C
|
| 192 |
+
ATOM 182 CG LEU A 13 5.060 9.037 -6.766 1.00 0.00 C
|
| 193 |
+
ATOM 183 CD1 LEU A 13 6.453 9.629 -6.582 1.00 0.00 C
|
| 194 |
+
ATOM 184 CD2 LEU A 13 5.144 7.552 -7.100 1.00 0.00 C
|
| 195 |
+
ATOM 185 H LEU A 13 2.572 10.552 -6.957 1.00 0.00 H
|
| 196 |
+
ATOM 186 HA LEU A 13 2.650 7.884 -6.007 1.00 0.00 H
|
| 197 |
+
ATOM 187 1HB LEU A 13 4.303 10.308 -5.239 1.00 0.00 H
|
| 198 |
+
ATOM 188 2HB LEU A 13 4.666 8.663 -4.710 1.00 0.00 H
|
| 199 |
+
ATOM 189 HG LEU A 13 4.603 9.563 -7.605 1.00 0.00 H
|
| 200 |
+
ATOM 190 1HD1 LEU A 13 7.040 9.466 -7.486 1.00 0.00 H
|
| 201 |
+
ATOM 191 2HD1 LEU A 13 6.371 10.699 -6.392 1.00 0.00 H
|
| 202 |
+
ATOM 192 3HD1 LEU A 13 6.945 9.146 -5.738 1.00 0.00 H
|
| 203 |
+
ATOM 193 1HD2 LEU A 13 5.745 7.415 -7.999 1.00 0.00 H
|
| 204 |
+
ATOM 194 2HD2 LEU A 13 5.606 7.018 -6.269 1.00 0.00 H
|
| 205 |
+
ATOM 195 3HD2 LEU A 13 4.141 7.160 -7.271 1.00 0.00 H
|
| 206 |
+
ATOM 196 N LEU A 14 1.622 7.722 -3.801 1.00 0.00 N
|
| 207 |
+
ATOM 197 CA LEU A 14 0.958 7.683 -2.502 1.00 0.00 C
|
| 208 |
+
ATOM 198 C LEU A 14 1.889 7.123 -1.432 1.00 0.00 C
|
| 209 |
+
ATOM 199 O LEU A 14 2.698 6.235 -1.710 1.00 0.00 O
|
| 210 |
+
ATOM 200 CB LEU A 14 -0.318 6.841 -2.577 1.00 0.00 C
|
| 211 |
+
ATOM 201 CG LEU A 14 -1.434 7.379 -3.474 1.00 0.00 C
|
| 212 |
+
ATOM 202 CD1 LEU A 14 -2.405 6.262 -3.840 1.00 0.00 C
|
| 213 |
+
ATOM 203 CD2 LEU A 14 -2.166 8.527 -2.787 1.00 0.00 C
|
| 214 |
+
ATOM 204 H LEU A 14 1.708 6.869 -4.335 1.00 0.00 H
|
| 215 |
+
ATOM 205 HA LEU A 14 0.688 8.700 -2.221 1.00 0.00 H
|
| 216 |
+
ATOM 206 1HB LEU A 14 -0.058 5.848 -2.941 1.00 0.00 H
|
| 217 |
+
ATOM 207 2HB LEU A 14 -0.728 6.741 -1.572 1.00 0.00 H
|
| 218 |
+
ATOM 208 HG LEU A 14 -1.006 7.742 -4.409 1.00 0.00 H
|
| 219 |
+
ATOM 209 1HD1 LEU A 14 -3.194 6.660 -4.479 1.00 0.00 H
|
| 220 |
+
ATOM 210 2HD1 LEU A 14 -1.871 5.475 -4.372 1.00 0.00 H
|
| 221 |
+
ATOM 211 3HD1 LEU A 14 -2.846 5.852 -2.932 1.00 0.00 H
|
| 222 |
+
ATOM 212 1HD2 LEU A 14 -2.956 8.898 -3.441 1.00 0.00 H
|
| 223 |
+
ATOM 213 2HD2 LEU A 14 -2.604 8.173 -1.853 1.00 0.00 H
|
| 224 |
+
ATOM 214 3HD2 LEU A 14 -1.462 9.332 -2.575 1.00 0.00 H
|
| 225 |
+
ATOM 215 N LEU A 15 1.839 7.799 -0.404 1.00 0.00 N
|
| 226 |
+
ATOM 216 CA LEU A 15 2.546 7.323 0.780 1.00 0.00 C
|
| 227 |
+
ATOM 217 C LEU A 15 1.843 6.111 1.382 1.00 0.00 C
|
| 228 |
+
ATOM 218 O LEU A 15 0.630 5.952 1.242 1.00 0.00 O
|
| 229 |
+
ATOM 219 CB LEU A 15 2.653 8.437 1.825 1.00 0.00 C
|
| 230 |
+
ATOM 220 CG LEU A 15 3.384 9.708 1.388 1.00 0.00 C
|
| 231 |
+
ATOM 221 CD1 LEU A 15 3.278 10.778 2.469 1.00 0.00 C
|
| 232 |
+
ATOM 222 CD2 LEU A 15 4.845 9.403 1.072 1.00 0.00 C
|
| 233 |
+
ATOM 223 H LEU A 15 1.327 8.668 -0.355 1.00 0.00 H
|
| 234 |
+
ATOM 224 HA LEU A 15 3.551 7.024 0.485 1.00 0.00 H
|
| 235 |
+
ATOM 225 1HB LEU A 15 1.648 8.727 2.127 1.00 0.00 H
|
| 236 |
+
ATOM 226 2HB LEU A 15 3.174 8.045 2.698 1.00 0.00 H
|
| 237 |
+
ATOM 227 HG LEU A 15 2.907 10.114 0.496 1.00 0.00 H
|
| 238 |
+
ATOM 228 1HD1 LEU A 15 3.803 11.677 2.144 1.00 0.00 H
|
| 239 |
+
ATOM 229 2HD1 LEU A 15 2.229 11.015 2.645 1.00 0.00 H
|
| 240 |
+
ATOM 230 3HD1 LEU A 15 3.727 10.409 3.391 1.00 0.00 H
|
| 241 |
+
ATOM 231 1HD2 LEU A 15 5.349 10.319 0.762 1.00 0.00 H
|
| 242 |
+
ATOM 232 2HD2 LEU A 15 5.334 9.003 1.961 1.00 0.00 H
|
| 243 |
+
ATOM 233 3HD2 LEU A 15 4.898 8.670 0.267 1.00 0.00 H
|
| 244 |
+
TER
|
| 245 |
+
score 147.352
|
| 246 |
+
silent_score 147.352
|
| 247 |
+
time 0
|
| 248 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_102_191_0001.pdb
ADDED
|
@@ -0,0 +1,245 @@
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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 TRP A 1 C ALA A 15 1.36
|
| 11 |
+
ATOM 1 N TRP A 1 6.343 -0.554 -6.173 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA TRP A 1 5.126 -1.031 -6.821 1.00 0.00 C
|
| 13 |
+
ATOM 3 C TRP A 1 4.337 -1.947 -5.891 1.00 0.00 C
|
| 14 |
+
ATOM 4 O TRP A 1 3.106 -1.923 -5.878 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB TRP A 1 5.462 -1.768 -8.120 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG TRP A 1 6.003 -3.151 -7.914 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD1 TRP A 1 7.316 -3.515 -7.812 1.00 0.00 C
|
| 18 |
+
ATOM 8 CD2 TRP A 1 5.241 -4.356 -7.789 1.00 0.00 C
|
| 19 |
+
ATOM 9 NE1 TRP A 1 7.418 -4.875 -7.630 1.00 0.00 N
|
| 20 |
+
ATOM 10 CE2 TRP A 1 6.160 -5.414 -7.612 1.00 0.00 C
|
| 21 |
+
ATOM 11 CE3 TRP A 1 3.870 -4.644 -7.807 1.00 0.00 C
|
| 22 |
+
ATOM 12 CZ2 TRP A 1 5.750 -6.741 -7.456 1.00 0.00 C
|
| 23 |
+
ATOM 13 CZ3 TRP A 1 3.464 -5.964 -7.651 1.00 0.00 C
|
| 24 |
+
ATOM 14 CH2 TRP A 1 4.403 -6.995 -7.478 1.00 0.00 C
|
| 25 |
+
ATOM 15 H TRP A 1 7.238 -0.897 -6.493 1.00 0.00 H
|
| 26 |
+
ATOM 16 HA TRP A 1 4.502 -0.170 -7.061 1.00 0.00 H
|
| 27 |
+
ATOM 17 1HB TRP A 1 4.567 -1.843 -8.738 1.00 0.00 H
|
| 28 |
+
ATOM 18 2HB TRP A 1 6.200 -1.196 -8.682 1.00 0.00 H
|
| 29 |
+
ATOM 19 HD1 TRP A 1 8.159 -2.828 -7.867 1.00 0.00 H
|
| 30 |
+
ATOM 20 HE1 TRP A 1 8.279 -5.392 -7.527 1.00 0.00 H
|
| 31 |
+
ATOM 21 HE3 TRP A 1 3.137 -3.848 -7.938 1.00 0.00 H
|
| 32 |
+
ATOM 22 HZ2 TRP A 1 6.462 -7.555 -7.319 1.00 0.00 H
|
| 33 |
+
ATOM 23 HZ3 TRP A 1 2.396 -6.180 -7.667 1.00 0.00 H
|
| 34 |
+
ATOM 24 HH2 TRP A 1 4.049 -8.020 -7.360 1.00 0.00 H
|
| 35 |
+
ATOM 25 N GLU A 2 4.937 -2.784 -5.081 1.00 0.00 N
|
| 36 |
+
ATOM 26 CA GLU A 2 4.284 -3.690 -4.141 1.00 0.00 C
|
| 37 |
+
ATOM 27 C GLU A 2 3.527 -2.917 -3.064 1.00 0.00 C
|
| 38 |
+
ATOM 28 O GLU A 2 2.423 -3.304 -2.675 1.00 0.00 O
|
| 39 |
+
ATOM 29 CB GLU A 2 5.309 -4.625 -3.494 1.00 0.00 C
|
| 40 |
+
ATOM 30 CG GLU A 2 5.894 -5.653 -4.451 1.00 0.00 C
|
| 41 |
+
ATOM 31 CD GLU A 2 7.077 -6.410 -3.869 1.00 0.00 C
|
| 42 |
+
ATOM 32 OE1 GLU A 2 7.235 -7.615 -4.172 1.00 0.00 O
|
| 43 |
+
ATOM 33 OE2 GLU A 2 7.852 -5.794 -3.103 1.00 0.00 O
|
| 44 |
+
ATOM 34 H GLU A 2 5.945 -2.777 -5.137 1.00 0.00 H
|
| 45 |
+
ATOM 35 HA GLU A 2 3.560 -4.294 -4.689 1.00 0.00 H
|
| 46 |
+
ATOM 36 1HB GLU A 2 6.130 -4.037 -3.084 1.00 0.00 H
|
| 47 |
+
ATOM 37 2HB GLU A 2 4.843 -5.159 -2.666 1.00 0.00 H
|
| 48 |
+
ATOM 38 1HG GLU A 2 5.118 -6.370 -4.716 1.00 0.00 H
|
| 49 |
+
ATOM 39 2HG GLU A 2 6.209 -5.147 -5.362 1.00 0.00 H
|
| 50 |
+
ATOM 40 N ARG A 3 3.903 -1.800 -2.680 1.00 0.00 N
|
| 51 |
+
ATOM 41 CA ARG A 3 3.248 -0.999 -1.651 1.00 0.00 C
|
| 52 |
+
ATOM 42 C ARG A 3 1.877 -0.521 -2.118 1.00 0.00 C
|
| 53 |
+
ATOM 43 O ARG A 3 0.951 -0.393 -1.314 1.00 0.00 O
|
| 54 |
+
ATOM 44 CB ARG A 3 4.118 0.199 -1.266 1.00 0.00 C
|
| 55 |
+
ATOM 45 CG ARG A 3 5.176 -0.117 -0.221 1.00 0.00 C
|
| 56 |
+
ATOM 46 CD ARG A 3 5.793 1.148 0.358 1.00 0.00 C
|
| 57 |
+
ATOM 47 NE ARG A 3 6.519 1.907 -0.657 1.00 0.00 N
|
| 58 |
+
ATOM 48 CZ ARG A 3 7.830 1.830 -0.868 1.00 0.00 C
|
| 59 |
+
ATOM 49 NH1 ARG A 3 8.588 1.022 -0.135 1.00 0.00 N
|
| 60 |
+
ATOM 50 NH2 ARG A 3 8.387 2.565 -1.818 1.00 0.00 N
|
| 61 |
+
ATOM 51 H ARG A 3 4.731 -1.439 -3.132 1.00 0.00 H
|
| 62 |
+
ATOM 52 HA ARG A 3 3.104 -1.622 -0.768 1.00 0.00 H
|
| 63 |
+
ATOM 53 1HB ARG A 3 4.622 0.582 -2.152 1.00 0.00 H
|
| 64 |
+
ATOM 54 2HB ARG A 3 3.486 0.998 -0.877 1.00 0.00 H
|
| 65 |
+
ATOM 55 1HG ARG A 3 4.724 -0.682 0.595 1.00 0.00 H
|
| 66 |
+
ATOM 56 2HG ARG A 3 5.971 -0.709 -0.676 1.00 0.00 H
|
| 67 |
+
ATOM 57 1HD ARG A 3 5.006 1.783 0.764 1.00 0.00 H
|
| 68 |
+
ATOM 58 2HD ARG A 3 6.490 0.882 1.152 1.00 0.00 H
|
| 69 |
+
ATOM 59 HE ARG A 3 5.987 2.537 -1.243 1.00 0.00 H
|
| 70 |
+
ATOM 60 1HH1 ARG A 3 8.170 0.458 0.591 1.00 0.00 H
|
| 71 |
+
ATOM 61 2HH1 ARG A 3 9.582 0.971 -0.304 1.00 0.00 H
|
| 72 |
+
ATOM 62 1HH2 ARG A 3 7.816 3.182 -2.380 1.00 0.00 H
|
| 73 |
+
ATOM 63 2HH2 ARG A 3 9.381 2.509 -1.981 1.00 0.00 H
|
| 74 |
+
ATOM 64 N ALA A 4 1.818 -0.458 -3.393 1.00 0.00 N
|
| 75 |
+
ATOM 65 CA ALA A 4 0.538 -0.040 -3.958 1.00 0.00 C
|
| 76 |
+
ATOM 66 C ALA A 4 -0.494 -1.160 -3.866 1.00 0.00 C
|
| 77 |
+
ATOM 67 O ALA A 4 -1.665 -0.911 -3.568 1.00 0.00 O
|
| 78 |
+
ATOM 68 CB ALA A 4 0.715 0.398 -5.410 1.00 0.00 C
|
| 79 |
+
ATOM 69 H ALA A 4 2.583 -0.674 -4.015 1.00 0.00 H
|
| 80 |
+
ATOM 70 HA ALA A 4 0.171 0.806 -3.376 1.00 0.00 H
|
| 81 |
+
ATOM 71 1HB ALA A 4 -0.248 0.707 -5.817 1.00 0.00 H
|
| 82 |
+
ATOM 72 2HB ALA A 4 1.413 1.234 -5.455 1.00 0.00 H
|
| 83 |
+
ATOM 73 3HB ALA A 4 1.106 -0.433 -5.995 1.00 0.00 H
|
| 84 |
+
ATOM 74 N TYR A 5 0.033 -2.368 -3.905 1.00 0.00 N
|
| 85 |
+
ATOM 75 CA TYR A 5 -0.897 -3.485 -4.020 1.00 0.00 C
|
| 86 |
+
ATOM 76 C TYR A 5 -1.018 -4.233 -2.697 1.00 0.00 C
|
| 87 |
+
ATOM 77 O TYR A 5 -2.019 -4.907 -2.447 1.00 0.00 O
|
| 88 |
+
ATOM 78 CB TYR A 5 -0.449 -4.447 -5.124 1.00 0.00 C
|
| 89 |
+
ATOM 79 CG TYR A 5 -0.683 -3.921 -6.519 1.00 0.00 C
|
| 90 |
+
ATOM 80 CD1 TYR A 5 -1.946 -3.977 -7.103 1.00 0.00 C
|
| 91 |
+
ATOM 81 CD2 TYR A 5 0.359 -3.368 -7.257 1.00 0.00 C
|
| 92 |
+
ATOM 82 CE1 TYR A 5 -2.166 -3.495 -8.390 1.00 0.00 C
|
| 93 |
+
ATOM 83 CE2 TYR A 5 0.151 -2.883 -8.544 1.00 0.00 C
|
| 94 |
+
ATOM 84 CZ TYR A 5 -1.113 -2.950 -9.101 1.00 0.00 C
|
| 95 |
+
ATOM 85 OH TYR A 5 -1.325 -2.472 -10.374 1.00 0.00 O
|
| 96 |
+
ATOM 86 H TYR A 5 1.024 -2.556 -3.860 1.00 0.00 H
|
| 97 |
+
ATOM 87 HA TYR A 5 -1.880 -3.091 -4.280 1.00 0.00 H
|
| 98 |
+
ATOM 88 1HB TYR A 5 0.616 -4.658 -5.013 1.00 0.00 H
|
| 99 |
+
ATOM 89 2HB TYR A 5 -0.982 -5.392 -5.022 1.00 0.00 H
|
| 100 |
+
ATOM 90 HD1 TYR A 5 -2.783 -4.404 -6.551 1.00 0.00 H
|
| 101 |
+
ATOM 91 HD2 TYR A 5 1.360 -3.310 -6.829 1.00 0.00 H
|
| 102 |
+
ATOM 92 HE1 TYR A 5 -3.162 -3.548 -8.829 1.00 0.00 H
|
| 103 |
+
ATOM 93 HE2 TYR A 5 0.981 -2.455 -9.106 1.00 0.00 H
|
| 104 |
+
ATOM 94 HH TYR A 5 -0.500 -2.131 -10.728 1.00 0.00 H
|
| 105 |
+
ATOM 95 N PHE A 6 0.122 -4.012 -1.763 1.00 0.00 N
|
| 106 |
+
ATOM 96 CA PHE A 6 0.093 -4.694 -0.475 1.00 0.00 C
|
| 107 |
+
ATOM 97 C PHE A 6 0.497 -3.747 0.649 1.00 0.00 C
|
| 108 |
+
ATOM 98 O PHE A 6 1.543 -3.928 1.275 1.00 0.00 O
|
| 109 |
+
ATOM 99 CB PHE A 6 1.019 -5.914 -0.491 1.00 0.00 C
|
| 110 |
+
ATOM 100 CG PHE A 6 0.813 -6.818 -1.676 1.00 0.00 C
|
| 111 |
+
ATOM 101 CD1 PHE A 6 -0.234 -7.731 -1.698 1.00 0.00 C
|
| 112 |
+
ATOM 102 CD2 PHE A 6 1.667 -6.754 -2.770 1.00 0.00 C
|
| 113 |
+
ATOM 103 CE1 PHE A 6 -0.428 -8.568 -2.794 1.00 0.00 C
|
| 114 |
+
ATOM 104 CE2 PHE A 6 1.480 -7.587 -3.869 1.00 0.00 C
|
| 115 |
+
ATOM 105 CZ PHE A 6 0.432 -8.494 -3.879 1.00 0.00 C
|
| 116 |
+
ATOM 106 H PHE A 6 0.905 -3.414 -1.986 1.00 0.00 H
|
| 117 |
+
ATOM 107 HA PHE A 6 -0.926 -5.033 -0.286 1.00 0.00 H
|
| 118 |
+
ATOM 108 1HB PHE A 6 2.057 -5.583 -0.493 1.00 0.00 H
|
| 119 |
+
ATOM 109 2HB PHE A 6 0.864 -6.500 0.414 1.00 0.00 H
|
| 120 |
+
ATOM 110 HD1 PHE A 6 -0.909 -7.788 -0.844 1.00 0.00 H
|
| 121 |
+
ATOM 111 HD2 PHE A 6 2.492 -6.040 -2.761 1.00 0.00 H
|
| 122 |
+
ATOM 112 HE1 PHE A 6 -1.254 -9.278 -2.797 1.00 0.00 H
|
| 123 |
+
ATOM 113 HE2 PHE A 6 2.157 -7.528 -4.721 1.00 0.00 H
|
| 124 |
+
ATOM 114 HZ PHE A 6 0.286 -9.148 -4.737 1.00 0.00 H
|
| 125 |
+
ATOM 115 N PRO A 7 -0.279 -2.985 0.911 1.00 0.00 N
|
| 126 |
+
ATOM 116 CA PRO A 7 0.123 -1.915 1.827 1.00 0.00 C
|
| 127 |
+
ATOM 117 C PRO A 7 0.221 -2.385 3.277 1.00 0.00 C
|
| 128 |
+
ATOM 118 O PRO A 7 0.914 -1.763 4.086 1.00 0.00 O
|
| 129 |
+
ATOM 119 CB PRO A 7 -0.988 -0.875 1.664 1.00 0.00 C
|
| 130 |
+
ATOM 120 CG PRO A 7 -2.166 -1.649 1.168 1.00 0.00 C
|
| 131 |
+
ATOM 121 CD PRO A 7 -1.669 -2.773 0.304 1.00 0.00 C
|
| 132 |
+
ATOM 122 HA PRO A 7 1.092 -1.507 1.503 1.00 0.00 H
|
| 133 |
+
ATOM 123 1HB PRO A 7 -1.184 -0.380 2.626 1.00 0.00 H
|
| 134 |
+
ATOM 124 2HB PRO A 7 -0.671 -0.093 0.959 1.00 0.00 H
|
| 135 |
+
ATOM 125 1HG PRO A 7 -2.747 -2.041 2.016 1.00 0.00 H
|
| 136 |
+
ATOM 126 2HG PRO A 7 -2.839 -0.992 0.598 1.00 0.00 H
|
| 137 |
+
ATOM 127 1HD PRO A 7 -2.328 -3.646 0.422 1.00 0.00 H
|
| 138 |
+
ATOM 128 2HD PRO A 7 -1.643 -2.445 -0.746 1.00 0.00 H
|
| 139 |
+
ATOM 129 N ASP A 8 -0.148 -3.472 3.514 1.00 0.00 N
|
| 140 |
+
ATOM 130 CA ASP A 8 -0.197 -3.868 4.918 1.00 0.00 C
|
| 141 |
+
ATOM 131 C ASP A 8 0.799 -4.988 5.208 1.00 0.00 C
|
| 142 |
+
ATOM 132 O ASP A 8 0.752 -5.608 6.272 1.00 0.00 O
|
| 143 |
+
ATOM 133 CB ASP A 8 -1.611 -4.308 5.303 1.00 0.00 C
|
| 144 |
+
ATOM 134 CG ASP A 8 -2.634 -3.192 5.179 1.00 0.00 C
|
| 145 |
+
ATOM 135 OD1 ASP A 8 -2.330 -2.041 5.562 1.00 0.00 O
|
| 146 |
+
ATOM 136 OD2 ASP A 8 -3.754 -3.466 4.698 1.00 0.00 O
|
| 147 |
+
ATOM 137 H ASP A 8 -0.428 -4.135 2.806 1.00 0.00 H
|
| 148 |
+
ATOM 138 HA ASP A 8 0.079 -3.008 5.530 1.00 0.00 H
|
| 149 |
+
ATOM 139 1HB ASP A 8 -1.921 -5.136 4.665 1.00 0.00 H
|
| 150 |
+
ATOM 140 2HB ASP A 8 -1.612 -4.669 6.332 1.00 0.00 H
|
| 151 |
+
ATOM 141 N SER A 9 1.571 -5.199 4.304 1.00 0.00 N
|
| 152 |
+
ATOM 142 CA SER A 9 2.567 -6.250 4.488 1.00 0.00 C
|
| 153 |
+
ATOM 143 C SER A 9 3.720 -5.772 5.365 1.00 0.00 C
|
| 154 |
+
ATOM 144 O SER A 9 4.111 -4.604 5.302 1.00 0.00 O
|
| 155 |
+
ATOM 145 CB SER A 9 3.106 -6.722 3.137 1.00 0.00 C
|
| 156 |
+
ATOM 146 OG SER A 9 4.116 -7.700 3.311 1.00 0.00 O
|
| 157 |
+
ATOM 147 H SER A 9 1.555 -4.683 3.436 1.00 0.00 H
|
| 158 |
+
ATOM 148 HA SER A 9 2.090 -7.095 4.987 1.00 0.00 H
|
| 159 |
+
ATOM 149 1HB SER A 9 2.291 -7.137 2.545 1.00 0.00 H
|
| 160 |
+
ATOM 150 2HB SER A 9 3.509 -5.871 2.589 1.00 0.00 H
|
| 161 |
+
ATOM 151 HG SER A 9 4.207 -7.821 4.259 1.00 0.00 H
|
| 162 |
+
ATOM 152 N ASP A 10 4.139 -6.744 6.068 1.00 0.00 N
|
| 163 |
+
ATOM 153 CA ASP A 10 5.260 -6.421 6.945 1.00 0.00 C
|
| 164 |
+
ATOM 154 C ASP A 10 6.593 -6.752 6.278 1.00 0.00 C
|
| 165 |
+
ATOM 155 O ASP A 10 7.657 -6.429 6.810 1.00 0.00 O
|
| 166 |
+
ATOM 156 CB ASP A 10 5.136 -7.171 8.273 1.00 0.00 C
|
| 167 |
+
ATOM 157 CG ASP A 10 4.060 -6.599 9.179 1.00 0.00 C
|
| 168 |
+
ATOM 158 OD1 ASP A 10 3.871 -5.363 9.196 1.00 0.00 O
|
| 169 |
+
ATOM 159 OD2 ASP A 10 3.396 -7.390 9.883 1.00 0.00 O
|
| 170 |
+
ATOM 160 H ASP A 10 3.771 -7.684 6.066 1.00 0.00 H
|
| 171 |
+
ATOM 161 HA ASP A 10 5.243 -5.350 7.147 1.00 0.00 H
|
| 172 |
+
ATOM 162 1HB ASP A 10 4.907 -8.219 8.079 1.00 0.00 H
|
| 173 |
+
ATOM 163 2HB ASP A 10 6.090 -7.137 8.801 1.00 0.00 H
|
| 174 |
+
ATOM 164 N ALA A 11 6.593 -7.279 5.166 1.00 0.00 N
|
| 175 |
+
ATOM 165 CA ALA A 11 7.815 -7.582 4.426 1.00 0.00 C
|
| 176 |
+
ATOM 166 C ALA A 11 8.340 -6.344 3.704 1.00 0.00 C
|
| 177 |
+
ATOM 167 O ALA A 11 7.577 -5.424 3.401 1.00 0.00 O
|
| 178 |
+
ATOM 168 CB ALA A 11 7.567 -8.710 3.428 1.00 0.00 C
|
| 179 |
+
ATOM 169 H ALA A 11 5.699 -7.509 4.755 1.00 0.00 H
|
| 180 |
+
ATOM 170 HA ALA A 11 8.573 -7.904 5.141 1.00 0.00 H
|
| 181 |
+
ATOM 171 1HB ALA A 11 8.487 -8.924 2.885 1.00 0.00 H
|
| 182 |
+
ATOM 172 2HB ALA A 11 7.245 -9.604 3.962 1.00 0.00 H
|
| 183 |
+
ATOM 173 3HB ALA A 11 6.792 -8.409 2.725 1.00 0.00 H
|
| 184 |
+
ATOM 174 N PRO A 12 9.725 -6.212 3.703 1.00 0.00 N
|
| 185 |
+
ATOM 175 CA PRO A 12 10.219 -5.101 2.887 1.00 0.00 C
|
| 186 |
+
ATOM 176 C PRO A 12 9.714 -5.157 1.447 1.00 0.00 C
|
| 187 |
+
ATOM 177 O PRO A 12 9.763 -6.213 0.812 1.00 0.00 O
|
| 188 |
+
ATOM 178 CB PRO A 12 11.739 -5.273 2.939 1.00 0.00 C
|
| 189 |
+
ATOM 179 CG PRO A 12 11.951 -6.602 3.590 1.00 0.00 C
|
| 190 |
+
ATOM 180 CD PRO A 12 10.629 -7.098 4.103 1.00 0.00 C
|
| 191 |
+
ATOM 181 HA PRO A 12 9.917 -4.150 3.350 1.00 0.00 H
|
| 192 |
+
ATOM 182 1HB PRO A 12 12.157 -5.230 1.923 1.00 0.00 H
|
| 193 |
+
ATOM 183 2HB PRO A 12 12.192 -4.448 3.508 1.00 0.00 H
|
| 194 |
+
ATOM 184 1HG PRO A 12 12.378 -7.315 2.869 1.00 0.00 H
|
| 195 |
+
ATOM 185 2HG PRO A 12 12.675 -6.511 4.413 1.00 0.00 H
|
| 196 |
+
ATOM 186 1HD PRO A 12 10.414 -8.086 3.669 1.00 0.00 H
|
| 197 |
+
ATOM 187 2HD PRO A 12 10.659 -7.155 5.201 1.00 0.00 H
|
| 198 |
+
ATOM 188 N LEU A 13 9.169 -3.971 0.976 1.00 0.00 N
|
| 199 |
+
ATOM 189 CA LEU A 13 8.543 -3.971 -0.342 1.00 0.00 C
|
| 200 |
+
ATOM 190 C LEU A 13 9.126 -2.869 -1.221 1.00 0.00 C
|
| 201 |
+
ATOM 191 O LEU A 13 9.633 -1.867 -0.712 1.00 0.00 O
|
| 202 |
+
ATOM 192 CB LEU A 13 7.028 -3.791 -0.215 1.00 0.00 C
|
| 203 |
+
ATOM 193 CG LEU A 13 6.282 -4.863 0.580 1.00 0.00 C
|
| 204 |
+
ATOM 194 CD1 LEU A 13 4.827 -4.455 0.784 1.00 0.00 C
|
| 205 |
+
ATOM 195 CD2 LEU A 13 6.371 -6.212 -0.125 1.00 0.00 C
|
| 206 |
+
ATOM 196 H LEU A 13 9.191 -3.114 1.510 1.00 0.00 H
|
| 207 |
+
ATOM 197 HA LEU A 13 8.741 -4.930 -0.819 1.00 0.00 H
|
| 208 |
+
ATOM 198 1HB LEU A 13 6.831 -2.834 0.265 1.00 0.00 H
|
| 209 |
+
ATOM 199 2HB LEU A 13 6.596 -3.768 -1.215 1.00 0.00 H
|
| 210 |
+
ATOM 200 HG LEU A 13 6.724 -4.953 1.573 1.00 0.00 H
|
| 211 |
+
ATOM 201 1HD1 LEU A 13 4.309 -5.228 1.352 1.00 0.00 H
|
| 212 |
+
ATOM 202 2HD1 LEU A 13 4.786 -3.514 1.333 1.00 0.00 H
|
| 213 |
+
ATOM 203 3HD1 LEU A 13 4.345 -4.332 -0.185 1.00 0.00 H
|
| 214 |
+
ATOM 204 1HD2 LEU A 13 5.835 -6.963 0.456 1.00 0.00 H
|
| 215 |
+
ATOM 205 2HD2 LEU A 13 5.925 -6.134 -1.117 1.00 0.00 H
|
| 216 |
+
ATOM 206 3HD2 LEU A 13 7.417 -6.505 -0.219 1.00 0.00 H
|
| 217 |
+
ATOM 207 N THR A 14 9.226 -3.246 -2.426 1.00 0.00 N
|
| 218 |
+
ATOM 208 CA THR A 14 9.495 -2.202 -3.408 1.00 0.00 C
|
| 219 |
+
ATOM 209 C THR A 14 8.352 -1.192 -3.450 1.00 0.00 C
|
| 220 |
+
ATOM 210 O THR A 14 7.333 -1.371 -2.779 1.00 0.00 O
|
| 221 |
+
ATOM 211 CB THR A 14 9.709 -2.797 -4.812 1.00 0.00 C
|
| 222 |
+
ATOM 212 OG1 THR A 14 8.468 -3.328 -5.293 1.00 0.00 O
|
| 223 |
+
ATOM 213 CG2 THR A 14 10.749 -3.912 -4.784 1.00 0.00 C
|
| 224 |
+
ATOM 214 H THR A 14 9.133 -4.202 -2.738 1.00 0.00 H
|
| 225 |
+
ATOM 215 HA THR A 14 10.406 -1.679 -3.116 1.00 0.00 H
|
| 226 |
+
ATOM 216 HB THR A 14 10.049 -2.015 -5.491 1.00 0.00 H
|
| 227 |
+
ATOM 217 HG1 THR A 14 7.785 -3.193 -4.632 1.00 0.00 H
|
| 228 |
+
ATOM 218 1HG2 THR A 14 10.880 -4.313 -5.789 1.00 0.00 H
|
| 229 |
+
ATOM 219 2HG2 THR A 14 11.698 -3.515 -4.425 1.00 0.00 H
|
| 230 |
+
ATOM 220 3HG2 THR A 14 10.413 -4.706 -4.118 1.00 0.00 H
|
| 231 |
+
ATOM 221 N ALA A 15 8.464 -0.200 -4.383 1.00 0.00 N
|
| 232 |
+
ATOM 222 CA ALA A 15 7.472 0.863 -4.519 1.00 0.00 C
|
| 233 |
+
ATOM 223 C ALA A 15 6.190 0.339 -5.160 1.00 0.00 C
|
| 234 |
+
ATOM 224 O ALA A 15 5.087 0.718 -4.765 1.00 0.00 O
|
| 235 |
+
ATOM 225 CB ALA A 15 8.039 2.019 -5.340 1.00 0.00 C
|
| 236 |
+
ATOM 226 H ALA A 15 9.265 -0.207 -4.999 1.00 0.00 H
|
| 237 |
+
ATOM 227 HA ALA A 15 7.226 1.226 -3.521 1.00 0.00 H
|
| 238 |
+
ATOM 228 1HB ALA A 15 7.287 2.803 -5.432 1.00 0.00 H
|
| 239 |
+
ATOM 229 2HB ALA A 15 8.922 2.420 -4.842 1.00 0.00 H
|
| 240 |
+
ATOM 230 3HB ALA A 15 8.313 1.661 -6.331 1.00 0.00 H
|
| 241 |
+
TER
|
| 242 |
+
score 28.46
|
| 243 |
+
silent_score 28.46
|
| 244 |
+
time 0
|
| 245 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_102_198_0001.pdb
ADDED
|
@@ -0,0 +1,258 @@
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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 15 1.34
|
| 11 |
+
ATOM 1 N ARG A 1 -0.528 10.881 2.044 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ARG A 1 0.677 11.568 1.588 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ARG A 1 1.160 11.000 0.258 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ARG A 1 0.914 9.836 -0.057 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ARG A 1 1.786 11.461 2.637 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG ARG A 1 1.461 12.156 3.949 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD ARG A 1 2.644 12.134 4.907 1.00 0.00 C
|
| 18 |
+
ATOM 8 NE ARG A 1 2.996 10.771 5.298 1.00 0.00 N
|
| 19 |
+
ATOM 9 CZ ARG A 1 4.101 10.432 5.955 1.00 0.00 C
|
| 20 |
+
ATOM 10 NH1 ARG A 1 4.988 11.355 6.311 1.00 0.00 N
|
| 21 |
+
ATOM 11 NH2 ARG A 1 4.322 9.162 6.261 1.00 0.00 N
|
| 22 |
+
ATOM 12 H ARG A 1 -0.488 9.889 2.230 1.00 0.00 H
|
| 23 |
+
ATOM 13 HA ARG A 1 0.439 12.622 1.439 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HB ARG A 1 1.985 10.412 2.849 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HB ARG A 1 2.704 11.895 2.241 1.00 0.00 H
|
| 26 |
+
ATOM 16 1HG ARG A 1 1.197 13.196 3.754 1.00 0.00 H
|
| 27 |
+
ATOM 17 2HG ARG A 1 0.622 11.652 4.430 1.00 0.00 H
|
| 28 |
+
ATOM 18 1HD ARG A 1 3.510 12.587 4.426 1.00 0.00 H
|
| 29 |
+
ATOM 19 2HD ARG A 1 2.394 12.695 5.807 1.00 0.00 H
|
| 30 |
+
ATOM 20 HE ARG A 1 2.353 10.030 5.051 1.00 0.00 H
|
| 31 |
+
ATOM 21 1HH1 ARG A 1 4.826 12.326 6.083 1.00 0.00 H
|
| 32 |
+
ATOM 22 2HH1 ARG A 1 5.824 11.086 6.810 1.00 0.00 H
|
| 33 |
+
ATOM 23 1HH2 ARG A 1 3.651 8.454 5.995 1.00 0.00 H
|
| 34 |
+
ATOM 24 2HH2 ARG A 1 5.160 8.902 6.760 1.00 0.00 H
|
| 35 |
+
ATOM 25 N VAL A 2 1.926 11.685 -0.768 1.00 0.00 N
|
| 36 |
+
ATOM 26 CA VAL A 2 2.499 11.277 -2.047 1.00 0.00 C
|
| 37 |
+
ATOM 27 C VAL A 2 3.950 10.843 -1.849 1.00 0.00 C
|
| 38 |
+
ATOM 28 O VAL A 2 4.753 11.585 -1.279 1.00 0.00 O
|
| 39 |
+
ATOM 29 CB VAL A 2 2.420 12.412 -3.092 1.00 0.00 C
|
| 40 |
+
ATOM 30 CG1 VAL A 2 3.080 11.986 -4.402 1.00 0.00 C
|
| 41 |
+
ATOM 31 CG2 VAL A 2 0.966 12.817 -3.330 1.00 0.00 C
|
| 42 |
+
ATOM 32 H VAL A 2 2.045 12.639 -0.457 1.00 0.00 H
|
| 43 |
+
ATOM 33 HA VAL A 2 1.930 10.427 -2.426 1.00 0.00 H
|
| 44 |
+
ATOM 34 HB VAL A 2 2.977 13.273 -2.723 1.00 0.00 H
|
| 45 |
+
ATOM 35 1HG1 VAL A 2 3.014 12.800 -5.124 1.00 0.00 H
|
| 46 |
+
ATOM 36 2HG1 VAL A 2 4.128 11.747 -4.221 1.00 0.00 H
|
| 47 |
+
ATOM 37 3HG1 VAL A 2 2.570 11.108 -4.798 1.00 0.00 H
|
| 48 |
+
ATOM 38 1HG2 VAL A 2 0.928 13.618 -4.068 1.00 0.00 H
|
| 49 |
+
ATOM 39 2HG2 VAL A 2 0.404 11.958 -3.697 1.00 0.00 H
|
| 50 |
+
ATOM 40 3HG2 VAL A 2 0.527 13.165 -2.395 1.00 0.00 H
|
| 51 |
+
ATOM 41 N VAL A 3 4.458 9.664 -2.631 1.00 0.00 N
|
| 52 |
+
ATOM 42 CA VAL A 3 5.799 9.146 -2.378 1.00 0.00 C
|
| 53 |
+
ATOM 43 C VAL A 3 6.137 8.063 -3.400 1.00 0.00 C
|
| 54 |
+
ATOM 44 O VAL A 3 5.346 7.787 -4.305 1.00 0.00 O
|
| 55 |
+
ATOM 45 CB VAL A 3 5.929 8.585 -0.944 1.00 0.00 C
|
| 56 |
+
ATOM 46 CG1 VAL A 3 5.692 9.684 0.090 1.00 0.00 C
|
| 57 |
+
ATOM 47 CG2 VAL A 3 4.952 7.429 -0.733 1.00 0.00 C
|
| 58 |
+
ATOM 48 H VAL A 3 3.884 9.221 -3.334 1.00 0.00 H
|
| 59 |
+
ATOM 49 HA VAL A 3 6.512 9.964 -2.489 1.00 0.00 H
|
| 60 |
+
ATOM 50 HB VAL A 3 6.948 8.227 -0.795 1.00 0.00 H
|
| 61 |
+
ATOM 51 1HG1 VAL A 3 5.789 9.267 1.093 1.00 0.00 H
|
| 62 |
+
ATOM 52 2HG1 VAL A 3 6.428 10.476 -0.046 1.00 0.00 H
|
| 63 |
+
ATOM 53 3HG1 VAL A 3 4.690 10.093 -0.037 1.00 0.00 H
|
| 64 |
+
ATOM 54 1HG2 VAL A 3 5.057 7.045 0.281 1.00 0.00 H
|
| 65 |
+
ATOM 55 2HG2 VAL A 3 3.932 7.783 -0.884 1.00 0.00 H
|
| 66 |
+
ATOM 56 3HG2 VAL A 3 5.170 6.634 -1.446 1.00 0.00 H
|
| 67 |
+
ATOM 57 N SER A 4 7.361 7.331 -3.080 1.00 0.00 N
|
| 68 |
+
ATOM 58 CA SER A 4 7.825 6.196 -3.871 1.00 0.00 C
|
| 69 |
+
ATOM 59 C SER A 4 6.833 5.039 -3.813 1.00 0.00 C
|
| 70 |
+
ATOM 60 O SER A 4 5.886 5.066 -3.024 1.00 0.00 O
|
| 71 |
+
ATOM 61 CB SER A 4 9.196 5.727 -3.384 1.00 0.00 C
|
| 72 |
+
ATOM 62 OG SER A 4 9.080 5.013 -2.165 1.00 0.00 O
|
| 73 |
+
ATOM 63 H SER A 4 7.902 7.627 -2.280 1.00 0.00 H
|
| 74 |
+
ATOM 64 HA SER A 4 7.915 6.513 -4.911 1.00 0.00 H
|
| 75 |
+
ATOM 65 1HB SER A 4 9.653 5.091 -4.141 1.00 0.00 H
|
| 76 |
+
ATOM 66 2HB SER A 4 9.847 6.589 -3.245 1.00 0.00 H
|
| 77 |
+
ATOM 67 HG SER A 4 8.144 5.006 -1.950 1.00 0.00 H
|
| 78 |
+
ATOM 68 N TRP A 5 7.030 3.800 -4.519 1.00 0.00 N
|
| 79 |
+
ATOM 69 CA TRP A 5 6.051 2.725 -4.630 1.00 0.00 C
|
| 80 |
+
ATOM 70 C TRP A 5 5.806 2.068 -3.276 1.00 0.00 C
|
| 81 |
+
ATOM 71 O TRP A 5 4.657 1.863 -2.877 1.00 0.00 O
|
| 82 |
+
ATOM 72 CB TRP A 5 6.517 1.675 -5.644 1.00 0.00 C
|
| 83 |
+
ATOM 73 CG TRP A 5 5.451 1.242 -6.605 1.00 0.00 C
|
| 84 |
+
ATOM 74 CD1 TRP A 5 5.187 1.773 -7.837 1.00 0.00 C
|
| 85 |
+
ATOM 75 CD2 TRP A 5 4.503 0.189 -6.411 1.00 0.00 C
|
| 86 |
+
ATOM 76 NE1 TRP A 5 4.131 1.113 -8.421 1.00 0.00 N
|
| 87 |
+
ATOM 77 CE2 TRP A 5 3.693 0.136 -7.567 1.00 0.00 C
|
| 88 |
+
ATOM 78 CE3 TRP A 5 4.259 -0.718 -5.371 1.00 0.00 C
|
| 89 |
+
ATOM 79 CZ2 TRP A 5 2.656 -0.788 -7.712 1.00 0.00 C
|
| 90 |
+
ATOM 80 CZ3 TRP A 5 3.226 -1.637 -5.516 1.00 0.00 C
|
| 91 |
+
ATOM 81 CH2 TRP A 5 2.439 -1.664 -6.679 1.00 0.00 C
|
| 92 |
+
ATOM 82 H TRP A 5 7.930 3.694 -4.965 1.00 0.00 H
|
| 93 |
+
ATOM 83 HA TRP A 5 5.109 3.150 -4.977 1.00 0.00 H
|
| 94 |
+
ATOM 84 1HB TRP A 5 7.352 2.072 -6.221 1.00 0.00 H
|
| 95 |
+
ATOM 85 2HB TRP A 5 6.875 0.792 -5.115 1.00 0.00 H
|
| 96 |
+
ATOM 86 HD1 TRP A 5 5.734 2.598 -8.289 1.00 0.00 H
|
| 97 |
+
ATOM 87 HE1 TRP A 5 3.741 1.315 -9.330 1.00 0.00 H
|
| 98 |
+
ATOM 88 HE3 TRP A 5 4.869 -0.704 -4.468 1.00 0.00 H
|
| 99 |
+
ATOM 89 HZ2 TRP A 5 2.035 -0.826 -8.607 1.00 0.00 H
|
| 100 |
+
ATOM 90 HZ3 TRP A 5 3.041 -2.338 -4.702 1.00 0.00 H
|
| 101 |
+
ATOM 91 HH2 TRP A 5 1.637 -2.399 -6.759 1.00 0.00 H
|
| 102 |
+
ATOM 92 N ALA A 6 6.799 1.368 -2.611 1.00 0.00 N
|
| 103 |
+
ATOM 93 CA ALA A 6 6.635 0.832 -1.263 1.00 0.00 C
|
| 104 |
+
ATOM 94 C ALA A 6 6.113 1.900 -0.306 1.00 0.00 C
|
| 105 |
+
ATOM 95 O ALA A 6 5.225 1.633 0.507 1.00 0.00 O
|
| 106 |
+
ATOM 96 CB ALA A 6 7.958 0.266 -0.752 1.00 0.00 C
|
| 107 |
+
ATOM 97 H ALA A 6 7.675 1.228 -3.093 1.00 0.00 H
|
| 108 |
+
ATOM 98 HA ALA A 6 5.900 0.028 -1.305 1.00 0.00 H
|
| 109 |
+
ATOM 99 1HB ALA A 6 7.820 -0.130 0.254 1.00 0.00 H
|
| 110 |
+
ATOM 100 2HB ALA A 6 8.292 -0.533 -1.414 1.00 0.00 H
|
| 111 |
+
ATOM 101 3HB ALA A 6 8.707 1.056 -0.731 1.00 0.00 H
|
| 112 |
+
ATOM 102 N GLU A 7 6.734 3.072 -0.410 1.00 0.00 N
|
| 113 |
+
ATOM 103 CA GLU A 7 6.312 4.205 0.409 1.00 0.00 C
|
| 114 |
+
ATOM 104 C GLU A 7 4.907 4.665 0.033 1.00 0.00 C
|
| 115 |
+
ATOM 105 O GLU A 7 4.149 5.125 0.889 1.00 0.00 O
|
| 116 |
+
ATOM 106 CB GLU A 7 7.300 5.366 0.270 1.00 0.00 C
|
| 117 |
+
ATOM 107 CG GLU A 7 8.650 5.107 0.923 1.00 0.00 C
|
| 118 |
+
ATOM 108 CD GLU A 7 9.683 6.177 0.611 1.00 0.00 C
|
| 119 |
+
ATOM 109 OE1 GLU A 7 10.557 6.446 1.467 1.00 0.00 O
|
| 120 |
+
ATOM 110 OE2 GLU A 7 9.619 6.753 -0.498 1.00 0.00 O
|
| 121 |
+
ATOM 111 H GLU A 7 7.502 3.190 -1.055 1.00 0.00 H
|
| 122 |
+
ATOM 112 HA GLU A 7 6.291 3.889 1.452 1.00 0.00 H
|
| 123 |
+
ATOM 113 1HB GLU A 7 7.468 5.576 -0.786 1.00 0.00 H
|
| 124 |
+
ATOM 114 2HB GLU A 7 6.873 6.263 0.718 1.00 0.00 H
|
| 125 |
+
ATOM 115 1HG GLU A 7 8.516 5.057 2.003 1.00 0.00 H
|
| 126 |
+
ATOM 116 2HG GLU A 7 9.025 4.142 0.586 1.00 0.00 H
|
| 127 |
+
ATOM 117 N MET A 8 4.519 4.443 -1.203 1.00 0.00 N
|
| 128 |
+
ATOM 118 CA MET A 8 3.211 4.819 -1.731 1.00 0.00 C
|
| 129 |
+
ATOM 119 C MET A 8 2.093 4.110 -0.974 1.00 0.00 C
|
| 130 |
+
ATOM 120 O MET A 8 1.082 4.726 -0.631 1.00 0.00 O
|
| 131 |
+
ATOM 121 CB MET A 8 3.119 4.493 -3.223 1.00 0.00 C
|
| 132 |
+
ATOM 122 CG MET A 8 1.915 5.113 -3.913 1.00 0.00 C
|
| 133 |
+
ATOM 123 SD MET A 8 2.303 5.709 -5.605 1.00 0.00 S
|
| 134 |
+
ATOM 124 CE MET A 8 2.088 4.171 -6.543 1.00 0.00 C
|
| 135 |
+
ATOM 125 H MET A 8 5.181 3.982 -1.811 1.00 0.00 H
|
| 136 |
+
ATOM 126 HA MET A 8 3.082 5.893 -1.602 1.00 0.00 H
|
| 137 |
+
ATOM 127 1HB MET A 8 4.018 4.844 -3.728 1.00 0.00 H
|
| 138 |
+
ATOM 128 2HB MET A 8 3.069 3.412 -3.357 1.00 0.00 H
|
| 139 |
+
ATOM 129 1HG MET A 8 1.115 4.376 -3.981 1.00 0.00 H
|
| 140 |
+
ATOM 130 2HG MET A 8 1.553 5.956 -3.325 1.00 0.00 H
|
| 141 |
+
ATOM 131 1HE MET A 8 2.287 4.358 -7.599 1.00 0.00 H
|
| 142 |
+
ATOM 132 2HE MET A 8 2.782 3.417 -6.170 1.00 0.00 H
|
| 143 |
+
ATOM 133 3HE MET A 8 1.065 3.813 -6.425 1.00 0.00 H
|
| 144 |
+
ATOM 134 N VAL A 9 2.263 2.717 -0.723 1.00 0.00 N
|
| 145 |
+
ATOM 135 CA VAL A 9 1.272 1.961 0.036 1.00 0.00 C
|
| 146 |
+
ATOM 136 C VAL A 9 1.061 2.611 1.402 1.00 0.00 C
|
| 147 |
+
ATOM 137 O VAL A 9 -0.077 2.829 1.823 1.00 0.00 O
|
| 148 |
+
ATOM 138 CB VAL A 9 1.695 0.485 0.208 1.00 0.00 C
|
| 149 |
+
ATOM 139 CG1 VAL A 9 0.730 -0.249 1.137 1.00 0.00 C
|
| 150 |
+
ATOM 140 CG2 VAL A 9 1.768 -0.211 -1.150 1.00 0.00 C
|
| 151 |
+
ATOM 141 H VAL A 9 3.082 2.241 -1.074 1.00 0.00 H
|
| 152 |
+
ATOM 142 HA VAL A 9 0.328 1.982 -0.510 1.00 0.00 H
|
| 153 |
+
ATOM 143 HB VAL A 9 2.676 0.451 0.683 1.00 0.00 H
|
| 154 |
+
ATOM 144 1HG1 VAL A 9 1.047 -1.287 1.244 1.00 0.00 H
|
| 155 |
+
ATOM 145 2HG1 VAL A 9 0.729 0.233 2.115 1.00 0.00 H
|
| 156 |
+
ATOM 146 3HG1 VAL A 9 -0.275 -0.219 0.715 1.00 0.00 H
|
| 157 |
+
ATOM 147 1HG2 VAL A 9 2.068 -1.249 -1.011 1.00 0.00 H
|
| 158 |
+
ATOM 148 2HG2 VAL A 9 0.790 -0.177 -1.630 1.00 0.00 H
|
| 159 |
+
ATOM 149 3HG2 VAL A 9 2.499 0.296 -1.780 1.00 0.00 H
|
| 160 |
+
ATOM 150 N ARG A 10 2.109 2.938 2.098 1.00 0.00 N
|
| 161 |
+
ATOM 151 CA ARG A 10 2.047 3.631 3.380 1.00 0.00 C
|
| 162 |
+
ATOM 152 C ARG A 10 1.464 5.031 3.218 1.00 0.00 C
|
| 163 |
+
ATOM 153 O ARG A 10 0.635 5.462 4.022 1.00 0.00 O
|
| 164 |
+
ATOM 154 CB ARG A 10 3.436 3.713 4.016 1.00 0.00 C
|
| 165 |
+
ATOM 155 CG ARG A 10 3.429 4.226 5.448 1.00 0.00 C
|
| 166 |
+
ATOM 156 CD ARG A 10 4.813 4.157 6.078 1.00 0.00 C
|
| 167 |
+
ATOM 157 NE ARG A 10 5.295 2.782 6.170 1.00 0.00 N
|
| 168 |
+
ATOM 158 CZ ARG A 10 6.567 2.415 6.046 1.00 0.00 C
|
| 169 |
+
ATOM 159 NH1 ARG A 10 7.515 3.318 5.821 1.00 0.00 N
|
| 170 |
+
ATOM 160 NH2 ARG A 10 6.896 1.135 6.148 1.00 0.00 N
|
| 171 |
+
ATOM 161 H ARG A 10 3.010 2.691 1.715 1.00 0.00 H
|
| 172 |
+
ATOM 162 HA ARG A 10 1.393 3.068 4.046 1.00 0.00 H
|
| 173 |
+
ATOM 163 1HB ARG A 10 3.897 2.726 4.012 1.00 0.00 H
|
| 174 |
+
ATOM 164 2HB ARG A 10 4.070 4.372 3.423 1.00 0.00 H
|
| 175 |
+
ATOM 165 1HG ARG A 10 3.098 5.265 5.461 1.00 0.00 H
|
| 176 |
+
ATOM 166 2HG ARG A 10 2.749 3.621 6.048 1.00 0.00 H
|
| 177 |
+
ATOM 167 1HD ARG A 10 5.517 4.728 5.473 1.00 0.00 H
|
| 178 |
+
ATOM 168 2HD ARG A 10 4.776 4.576 7.083 1.00 0.00 H
|
| 179 |
+
ATOM 169 HE ARG A 10 4.613 2.055 6.340 1.00 0.00 H
|
| 180 |
+
ATOM 170 1HH1 ARG A 10 7.273 4.296 5.742 1.00 0.00 H
|
| 181 |
+
ATOM 171 2HH1 ARG A 10 8.477 3.027 5.729 1.00 0.00 H
|
| 182 |
+
ATOM 172 1HH2 ARG A 10 6.181 0.441 6.320 1.00 0.00 H
|
| 183 |
+
ATOM 173 2HH2 ARG A 10 7.860 0.853 6.054 1.00 0.00 H
|
| 184 |
+
ATOM 174 N ALA A 11 1.849 5.768 2.250 1.00 0.00 N
|
| 185 |
+
ATOM 175 CA ALA A 11 1.385 7.130 1.997 1.00 0.00 C
|
| 186 |
+
ATOM 176 C ALA A 11 -0.119 7.158 1.743 1.00 0.00 C
|
| 187 |
+
ATOM 177 O ALA A 11 -0.820 8.053 2.223 1.00 0.00 O
|
| 188 |
+
ATOM 178 CB ALA A 11 2.133 7.735 0.812 1.00 0.00 C
|
| 189 |
+
ATOM 179 H ALA A 11 2.527 5.355 1.625 1.00 0.00 H
|
| 190 |
+
ATOM 180 HA ALA A 11 1.589 7.728 2.885 1.00 0.00 H
|
| 191 |
+
ATOM 181 1HB ALA A 11 1.776 8.750 0.636 1.00 0.00 H
|
| 192 |
+
ATOM 182 2HB ALA A 11 3.201 7.759 1.029 1.00 0.00 H
|
| 193 |
+
ATOM 183 3HB ALA A 11 1.957 7.130 -0.076 1.00 0.00 H
|
| 194 |
+
ATOM 184 N LEU A 12 -0.602 6.255 1.010 1.00 0.00 N
|
| 195 |
+
ATOM 185 CA LEU A 12 -2.033 6.118 0.766 1.00 0.00 C
|
| 196 |
+
ATOM 186 C LEU A 12 -2.791 5.910 2.073 1.00 0.00 C
|
| 197 |
+
ATOM 187 O LEU A 12 -3.851 6.503 2.282 1.00 0.00 O
|
| 198 |
+
ATOM 188 CB LEU A 12 -2.305 4.951 -0.187 1.00 0.00 C
|
| 199 |
+
ATOM 189 CG LEU A 12 -1.980 5.190 -1.662 1.00 0.00 C
|
| 200 |
+
ATOM 190 CD1 LEU A 12 -2.061 3.882 -2.441 1.00 0.00 C
|
| 201 |
+
ATOM 191 CD2 LEU A 12 -2.923 6.231 -2.256 1.00 0.00 C
|
| 202 |
+
ATOM 192 H LEU A 12 0.036 5.602 0.577 1.00 0.00 H
|
| 203 |
+
ATOM 193 HA LEU A 12 -2.394 7.036 0.304 1.00 0.00 H
|
| 204 |
+
ATOM 194 1HB LEU A 12 -1.721 4.092 0.140 1.00 0.00 H
|
| 205 |
+
ATOM 195 2HB LEU A 12 -3.361 4.690 -0.125 1.00 0.00 H
|
| 206 |
+
ATOM 196 HG LEU A 12 -0.954 5.548 -1.755 1.00 0.00 H
|
| 207 |
+
ATOM 197 1HD1 LEU A 12 -1.827 4.068 -3.489 1.00 0.00 H
|
| 208 |
+
ATOM 198 2HD1 LEU A 12 -1.345 3.169 -2.031 1.00 0.00 H
|
| 209 |
+
ATOM 199 3HD1 LEU A 12 -3.067 3.473 -2.361 1.00 0.00 H
|
| 210 |
+
ATOM 200 1HD2 LEU A 12 -2.676 6.389 -3.306 1.00 0.00 H
|
| 211 |
+
ATOM 201 2HD2 LEU A 12 -3.952 5.879 -2.174 1.00 0.00 H
|
| 212 |
+
ATOM 202 3HD2 LEU A 12 -2.816 7.170 -1.713 1.00 0.00 H
|
| 213 |
+
ATOM 203 N LEU A 13 -2.265 5.156 2.869 1.00 0.00 N
|
| 214 |
+
ATOM 204 CA LEU A 13 -2.899 4.964 4.169 1.00 0.00 C
|
| 215 |
+
ATOM 205 C LEU A 13 -2.804 6.230 5.013 1.00 0.00 C
|
| 216 |
+
ATOM 206 O LEU A 13 -3.732 6.557 5.756 1.00 0.00 O
|
| 217 |
+
ATOM 207 CB LEU A 13 -2.253 3.791 4.911 1.00 0.00 C
|
| 218 |
+
ATOM 208 CG LEU A 13 -2.508 2.399 4.333 1.00 0.00 C
|
| 219 |
+
ATOM 209 CD1 LEU A 13 -1.646 1.362 5.046 1.00 0.00 C
|
| 220 |
+
ATOM 210 CD2 LEU A 13 -3.986 2.038 4.439 1.00 0.00 C
|
| 221 |
+
ATOM 211 H LEU A 13 -1.409 4.661 2.661 1.00 0.00 H
|
| 222 |
+
ATOM 212 HA LEU A 13 -3.953 4.738 4.010 1.00 0.00 H
|
| 223 |
+
ATOM 213 1HB LEU A 13 -1.175 3.943 4.929 1.00 0.00 H
|
| 224 |
+
ATOM 214 2HB LEU A 13 -2.616 3.788 5.939 1.00 0.00 H
|
| 225 |
+
ATOM 215 HG LEU A 13 -2.214 2.381 3.283 1.00 0.00 H
|
| 226 |
+
ATOM 216 1HD1 LEU A 13 -1.839 0.376 4.623 1.00 0.00 H
|
| 227 |
+
ATOM 217 2HD1 LEU A 13 -0.593 1.612 4.916 1.00 0.00 H
|
| 228 |
+
ATOM 218 3HD1 LEU A 13 -1.889 1.355 6.108 1.00 0.00 H
|
| 229 |
+
ATOM 219 1HD2 LEU A 13 -4.149 1.044 4.022 1.00 0.00 H
|
| 230 |
+
ATOM 220 2HD2 LEU A 13 -4.288 2.046 5.486 1.00 0.00 H
|
| 231 |
+
ATOM 221 3HD2 LEU A 13 -4.579 2.766 3.885 1.00 0.00 H
|
| 232 |
+
ATOM 222 N GLU A 14 -1.877 7.050 4.728 1.00 0.00 N
|
| 233 |
+
ATOM 223 CA GLU A 14 -1.628 8.240 5.535 1.00 0.00 C
|
| 234 |
+
ATOM 224 C GLU A 14 -2.057 9.507 4.800 1.00 0.00 C
|
| 235 |
+
ATOM 225 O GLU A 14 -2.067 10.595 5.379 1.00 0.00 O
|
| 236 |
+
ATOM 226 CB GLU A 14 -0.149 8.330 5.919 1.00 0.00 C
|
| 237 |
+
ATOM 227 CG GLU A 14 0.314 7.220 6.851 1.00 0.00 C
|
| 238 |
+
ATOM 228 CD GLU A 14 1.794 7.298 7.189 1.00 0.00 C
|
| 239 |
+
ATOM 229 OE1 GLU A 14 2.284 6.451 7.969 1.00 0.00 O
|
| 240 |
+
ATOM 230 OE2 GLU A 14 2.469 8.215 6.669 1.00 0.00 O
|
| 241 |
+
ATOM 231 H GLU A 14 -1.297 6.873 3.921 1.00 0.00 H
|
| 242 |
+
ATOM 232 HA GLU A 14 -2.221 8.169 6.448 1.00 0.00 H
|
| 243 |
+
ATOM 233 1HB GLU A 14 0.464 8.294 5.018 1.00 0.00 H
|
| 244 |
+
ATOM 234 2HB GLU A 14 0.043 9.285 6.408 1.00 0.00 H
|
| 245 |
+
ATOM 235 1HG GLU A 14 -0.258 7.275 7.777 1.00 0.00 H
|
| 246 |
+
ATOM 236 2HG GLU A 14 0.106 6.258 6.384 1.00 0.00 H
|
| 247 |
+
ATOM 237 N GLY A 15 -2.482 9.472 3.483 1.00 0.00 N
|
| 248 |
+
ATOM 238 CA GLY A 15 -2.886 10.641 2.718 1.00 0.00 C
|
| 249 |
+
ATOM 239 C GLY A 15 -1.712 11.476 2.241 1.00 0.00 C
|
| 250 |
+
ATOM 240 O GLY A 15 -1.839 12.683 2.036 1.00 0.00 O
|
| 251 |
+
ATOM 241 H GLY A 15 -2.506 8.563 3.042 1.00 0.00 H
|
| 252 |
+
ATOM 242 1HA GLY A 15 -3.466 10.326 1.850 1.00 0.00 H
|
| 253 |
+
ATOM 243 2HA GLY A 15 -3.536 11.268 3.328 1.00 0.00 H
|
| 254 |
+
TER
|
| 255 |
+
score 90.128
|
| 256 |
+
silent_score 90.128
|
| 257 |
+
time 0
|
| 258 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_102_209_0001.pdb
ADDED
|
@@ -0,0 +1,245 @@
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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 ALA A 1 C GLY A 15 1.27
|
| 11 |
+
ATOM 1 N ALA A 1 -5.178 -2.820 -10.315 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ALA A 1 -3.832 -2.299 -10.090 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ALA A 1 -3.003 -3.266 -9.251 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ALA A 1 -3.542 -4.176 -8.621 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ALA A 1 -3.897 -0.932 -9.413 1.00 0.00 C
|
| 16 |
+
ATOM 6 H ALA A 1 -5.808 -2.911 -9.531 1.00 0.00 H
|
| 17 |
+
ATOM 7 HA ALA A 1 -3.345 -2.190 -11.059 1.00 0.00 H
|
| 18 |
+
ATOM 8 1HB ALA A 1 -2.886 -0.557 -9.252 1.00 0.00 H
|
| 19 |
+
ATOM 9 2HB ALA A 1 -4.445 -0.237 -10.049 1.00 0.00 H
|
| 20 |
+
ATOM 10 3HB ALA A 1 -4.406 -1.025 -8.455 1.00 0.00 H
|
| 21 |
+
ATOM 11 N GLU A 2 -1.602 -3.054 -9.243 1.00 0.00 N
|
| 22 |
+
ATOM 12 CA GLU A 2 -0.676 -3.886 -8.481 1.00 0.00 C
|
| 23 |
+
ATOM 13 C GLU A 2 -0.493 -3.353 -7.063 1.00 0.00 C
|
| 24 |
+
ATOM 14 O GLU A 2 -0.314 -2.149 -6.865 1.00 0.00 O
|
| 25 |
+
ATOM 15 CB GLU A 2 0.679 -3.971 -9.190 1.00 0.00 C
|
| 26 |
+
ATOM 16 CG GLU A 2 1.447 -5.251 -8.898 1.00 0.00 C
|
| 27 |
+
ATOM 17 CD GLU A 2 2.774 -5.336 -9.634 1.00 0.00 C
|
| 28 |
+
ATOM 18 OE1 GLU A 2 3.528 -6.312 -9.417 1.00 0.00 O
|
| 29 |
+
ATOM 19 OE2 GLU A 2 3.064 -4.418 -10.434 1.00 0.00 O
|
| 30 |
+
ATOM 20 H GLU A 2 -1.238 -2.289 -9.793 1.00 0.00 H
|
| 31 |
+
ATOM 21 HA GLU A 2 -1.094 -4.891 -8.407 1.00 0.00 H
|
| 32 |
+
ATOM 22 1HB GLU A 2 0.531 -3.902 -10.268 1.00 0.00 H
|
| 33 |
+
ATOM 23 2HB GLU A 2 1.300 -3.127 -8.891 1.00 0.00 H
|
| 34 |
+
ATOM 24 1HG GLU A 2 1.638 -5.311 -7.827 1.00 0.00 H
|
| 35 |
+
ATOM 25 2HG GLU A 2 0.830 -6.104 -9.178 1.00 0.00 H
|
| 36 |
+
ATOM 26 N ALA A 3 -0.376 -4.236 -6.058 1.00 0.00 N
|
| 37 |
+
ATOM 27 CA ALA A 3 -0.287 -3.757 -4.681 1.00 0.00 C
|
| 38 |
+
ATOM 28 C ALA A 3 0.215 -4.856 -3.748 1.00 0.00 C
|
| 39 |
+
ATOM 29 O ALA A 3 0.221 -6.033 -4.114 1.00 0.00 O
|
| 40 |
+
ATOM 30 CB ALA A 3 -1.644 -3.241 -4.209 1.00 0.00 C
|
| 41 |
+
ATOM 31 H ALA A 3 -0.348 -5.230 -6.236 1.00 0.00 H
|
| 42 |
+
ATOM 32 HA ALA A 3 0.431 -2.938 -4.653 1.00 0.00 H
|
| 43 |
+
ATOM 33 1HB ALA A 3 -1.561 -2.888 -3.181 1.00 0.00 H
|
| 44 |
+
ATOM 34 2HB ALA A 3 -1.964 -2.420 -4.850 1.00 0.00 H
|
| 45 |
+
ATOM 35 3HB ALA A 3 -2.376 -4.046 -4.258 1.00 0.00 H
|
| 46 |
+
ATOM 36 N THR A 4 0.425 -4.368 -2.502 1.00 0.00 N
|
| 47 |
+
ATOM 37 CA THR A 4 0.792 -5.270 -1.416 1.00 0.00 C
|
| 48 |
+
ATOM 38 C THR A 4 -0.445 -5.950 -0.835 1.00 0.00 C
|
| 49 |
+
ATOM 39 O THR A 4 -1.573 -5.606 -1.193 1.00 0.00 O
|
| 50 |
+
ATOM 40 CB THR A 4 1.542 -4.522 -0.298 1.00 0.00 C
|
| 51 |
+
ATOM 41 OG1 THR A 4 2.590 -3.734 -0.878 1.00 0.00 O
|
| 52 |
+
ATOM 42 CG2 THR A 4 2.151 -5.498 0.704 1.00 0.00 C
|
| 53 |
+
ATOM 43 H THR A 4 0.331 -3.381 -2.311 1.00 0.00 H
|
| 54 |
+
ATOM 44 HA THR A 4 1.453 -6.040 -1.814 1.00 0.00 H
|
| 55 |
+
ATOM 45 HB THR A 4 0.850 -3.864 0.227 1.00 0.00 H
|
| 56 |
+
ATOM 46 HG1 THR A 4 2.587 -3.851 -1.831 1.00 0.00 H
|
| 57 |
+
ATOM 47 1HG2 THR A 4 2.674 -4.942 1.482 1.00 0.00 H
|
| 58 |
+
ATOM 48 2HG2 THR A 4 1.360 -6.097 1.155 1.00 0.00 H
|
| 59 |
+
ATOM 49 3HG2 THR A 4 2.855 -6.153 0.192 1.00 0.00 H
|
| 60 |
+
ATOM 50 N GLU A 5 -0.561 -6.851 0.016 1.00 0.00 N
|
| 61 |
+
ATOM 51 CA GLU A 5 -1.544 -7.851 0.422 1.00 0.00 C
|
| 62 |
+
ATOM 52 C GLU A 5 -2.859 -7.197 0.836 1.00 0.00 C
|
| 63 |
+
ATOM 53 O GLU A 5 -3.929 -7.593 0.371 1.00 0.00 O
|
| 64 |
+
ATOM 54 CB GLU A 5 -0.998 -8.706 1.569 1.00 0.00 C
|
| 65 |
+
ATOM 55 CG GLU A 5 -1.904 -9.866 1.957 1.00 0.00 C
|
| 66 |
+
ATOM 56 CD GLU A 5 -1.248 -10.845 2.916 1.00 0.00 C
|
| 67 |
+
ATOM 57 OE1 GLU A 5 -1.834 -11.920 3.182 1.00 0.00 O
|
| 68 |
+
ATOM 58 OE2 GLU A 5 -0.139 -10.536 3.407 1.00 0.00 O
|
| 69 |
+
ATOM 59 H GLU A 5 0.317 -6.795 0.512 1.00 0.00 H
|
| 70 |
+
ATOM 60 HA GLU A 5 -1.749 -8.501 -0.430 1.00 0.00 H
|
| 71 |
+
ATOM 61 1HB GLU A 5 -0.026 -9.113 1.289 1.00 0.00 H
|
| 72 |
+
ATOM 62 2HB GLU A 5 -0.850 -8.081 2.450 1.00 0.00 H
|
| 73 |
+
ATOM 63 1HG GLU A 5 -2.804 -9.469 2.426 1.00 0.00 H
|
| 74 |
+
ATOM 64 2HG GLU A 5 -2.202 -10.398 1.055 1.00 0.00 H
|
| 75 |
+
ATOM 65 N ARG A 6 -2.935 -6.151 1.597 1.00 0.00 N
|
| 76 |
+
ATOM 66 CA ARG A 6 -4.157 -5.454 1.983 1.00 0.00 C
|
| 77 |
+
ATOM 67 C ARG A 6 -4.622 -4.511 0.878 1.00 0.00 C
|
| 78 |
+
ATOM 68 O ARG A 6 -5.816 -4.435 0.582 1.00 0.00 O
|
| 79 |
+
ATOM 69 CB ARG A 6 -3.944 -4.673 3.282 1.00 0.00 C
|
| 80 |
+
ATOM 70 CG ARG A 6 -5.227 -4.380 4.042 1.00 0.00 C
|
| 81 |
+
ATOM 71 CD ARG A 6 -4.947 -3.759 5.404 1.00 0.00 C
|
| 82 |
+
ATOM 72 NE ARG A 6 -4.437 -4.745 6.352 1.00 0.00 N
|
| 83 |
+
ATOM 73 CZ ARG A 6 -3.566 -4.483 7.323 1.00 0.00 C
|
| 84 |
+
ATOM 74 NH1 ARG A 6 -3.089 -3.256 7.493 1.00 0.00 N
|
| 85 |
+
ATOM 75 NH2 ARG A 6 -3.169 -5.456 8.130 1.00 0.00 N
|
| 86 |
+
ATOM 76 H ARG A 6 -2.047 -5.812 1.938 1.00 0.00 H
|
| 87 |
+
ATOM 77 HA ARG A 6 -4.941 -6.194 2.147 1.00 0.00 H
|
| 88 |
+
ATOM 78 1HB ARG A 6 -3.282 -5.234 3.939 1.00 0.00 H
|
| 89 |
+
ATOM 79 2HB ARG A 6 -3.457 -3.723 3.060 1.00 0.00 H
|
| 90 |
+
ATOM 80 1HG ARG A 6 -5.839 -3.684 3.468 1.00 0.00 H
|
| 91 |
+
ATOM 81 2HG ARG A 6 -5.779 -5.308 4.196 1.00 0.00 H
|
| 92 |
+
ATOM 82 1HD ARG A 6 -4.204 -2.969 5.298 1.00 0.00 H
|
| 93 |
+
ATOM 83 2HD ARG A 6 -5.867 -3.339 5.808 1.00 0.00 H
|
| 94 |
+
ATOM 84 HE ARG A 6 -4.769 -5.696 6.265 1.00 0.00 H
|
| 95 |
+
ATOM 85 1HH1 ARG A 6 -3.387 -2.509 6.882 1.00 0.00 H
|
| 96 |
+
ATOM 86 2HH1 ARG A 6 -2.428 -3.069 8.233 1.00 0.00 H
|
| 97 |
+
ATOM 87 1HH2 ARG A 6 -3.528 -6.393 8.007 1.00 0.00 H
|
| 98 |
+
ATOM 88 2HH2 ARG A 6 -2.509 -5.262 8.868 1.00 0.00 H
|
| 99 |
+
ATOM 89 N GLU A 7 -3.621 -4.077 0.306 1.00 0.00 N
|
| 100 |
+
ATOM 90 CA GLU A 7 -3.858 -3.205 -0.841 1.00 0.00 C
|
| 101 |
+
ATOM 91 C GLU A 7 -4.272 -4.009 -2.070 1.00 0.00 C
|
| 102 |
+
ATOM 92 O GLU A 7 -5.066 -3.539 -2.887 1.00 0.00 O
|
| 103 |
+
ATOM 93 CB GLU A 7 -2.611 -2.374 -1.152 1.00 0.00 C
|
| 104 |
+
ATOM 94 CG GLU A 7 -2.298 -1.318 -0.101 1.00 0.00 C
|
| 105 |
+
ATOM 95 CD GLU A 7 -1.015 -0.552 -0.384 1.00 0.00 C
|
| 106 |
+
ATOM 96 OE1 GLU A 7 -0.897 0.616 0.051 1.00 0.00 O
|
| 107 |
+
ATOM 97 OE2 GLU A 7 -0.121 -1.124 -1.048 1.00 0.00 O
|
| 108 |
+
ATOM 98 H GLU A 7 -2.671 -4.285 0.578 1.00 0.00 H
|
| 109 |
+
ATOM 99 HA GLU A 7 -4.676 -2.526 -0.597 1.00 0.00 H
|
| 110 |
+
ATOM 100 1HB GLU A 7 -1.747 -3.033 -1.240 1.00 0.00 H
|
| 111 |
+
ATOM 101 2HB GLU A 7 -2.738 -1.872 -2.111 1.00 0.00 H
|
| 112 |
+
ATOM 102 1HG GLU A 7 -3.125 -0.609 -0.056 1.00 0.00 H
|
| 113 |
+
ATOM 103 2HG GLU A 7 -2.216 -1.801 0.871 1.00 0.00 H
|
| 114 |
+
ATOM 104 N TRP A 8 -3.704 -5.351 -1.943 1.00 0.00 N
|
| 115 |
+
ATOM 105 CA TRP A 8 -4.014 -6.318 -2.991 1.00 0.00 C
|
| 116 |
+
ATOM 106 C TRP A 8 -5.522 -6.478 -3.153 1.00 0.00 C
|
| 117 |
+
ATOM 107 O TRP A 8 -6.041 -6.433 -4.271 1.00 0.00 O
|
| 118 |
+
ATOM 108 CB TRP A 8 -3.375 -7.673 -2.678 1.00 0.00 C
|
| 119 |
+
ATOM 109 CG TRP A 8 -3.706 -8.746 -3.672 1.00 0.00 C
|
| 120 |
+
ATOM 110 CD1 TRP A 8 -3.193 -8.891 -4.931 1.00 0.00 C
|
| 121 |
+
ATOM 111 CD2 TRP A 8 -4.631 -9.823 -3.489 1.00 0.00 C
|
| 122 |
+
ATOM 112 NE1 TRP A 8 -3.743 -9.994 -5.542 1.00 0.00 N
|
| 123 |
+
ATOM 113 CE2 TRP A 8 -4.627 -10.583 -4.680 1.00 0.00 C
|
| 124 |
+
ATOM 114 CE3 TRP A 8 -5.462 -10.219 -2.433 1.00 0.00 C
|
| 125 |
+
ATOM 115 CZ2 TRP A 8 -5.424 -11.719 -4.843 1.00 0.00 C
|
| 126 |
+
ATOM 116 CZ3 TRP A 8 -6.255 -11.350 -2.597 1.00 0.00 C
|
| 127 |
+
ATOM 117 CH2 TRP A 8 -6.228 -12.085 -3.794 1.00 0.00 C
|
| 128 |
+
ATOM 118 H TRP A 8 -3.115 -5.633 -1.172 1.00 0.00 H
|
| 129 |
+
ATOM 119 HA TRP A 8 -3.606 -5.950 -3.932 1.00 0.00 H
|
| 130 |
+
ATOM 120 1HB TRP A 8 -2.291 -7.565 -2.644 1.00 0.00 H
|
| 131 |
+
ATOM 121 2HB TRP A 8 -3.701 -8.010 -1.694 1.00 0.00 H
|
| 132 |
+
ATOM 122 HD1 TRP A 8 -2.457 -8.229 -5.383 1.00 0.00 H
|
| 133 |
+
ATOM 123 HE1 TRP A 8 -3.530 -10.317 -6.475 1.00 0.00 H
|
| 134 |
+
ATOM 124 HE3 TRP A 8 -5.485 -9.654 -1.502 1.00 0.00 H
|
| 135 |
+
ATOM 125 HZ2 TRP A 8 -5.417 -12.304 -5.763 1.00 0.00 H
|
| 136 |
+
ATOM 126 HZ3 TRP A 8 -6.900 -11.653 -1.772 1.00 0.00 H
|
| 137 |
+
ATOM 127 HH2 TRP A 8 -6.863 -12.966 -3.888 1.00 0.00 H
|
| 138 |
+
ATOM 128 N LEU A 9 -6.258 -6.631 -2.084 1.00 0.00 N
|
| 139 |
+
ATOM 129 CA LEU A 9 -7.696 -6.868 -2.146 1.00 0.00 C
|
| 140 |
+
ATOM 130 C LEU A 9 -8.417 -5.680 -2.774 1.00 0.00 C
|
| 141 |
+
ATOM 131 O LEU A 9 -9.327 -5.859 -3.587 1.00 0.00 O
|
| 142 |
+
ATOM 132 CB LEU A 9 -8.256 -7.137 -0.747 1.00 0.00 C
|
| 143 |
+
ATOM 133 CG LEU A 9 -7.879 -8.477 -0.112 1.00 0.00 C
|
| 144 |
+
ATOM 134 CD1 LEU A 9 -8.402 -8.551 1.319 1.00 0.00 C
|
| 145 |
+
ATOM 135 CD2 LEU A 9 -8.420 -9.634 -0.944 1.00 0.00 C
|
| 146 |
+
ATOM 136 H LEU A 9 -5.806 -6.582 -1.182 1.00 0.00 H
|
| 147 |
+
ATOM 137 HA LEU A 9 -7.875 -7.745 -2.767 1.00 0.00 H
|
| 148 |
+
ATOM 138 1HB LEU A 9 -7.910 -6.351 -0.078 1.00 0.00 H
|
| 149 |
+
ATOM 139 2HB LEU A 9 -9.344 -7.093 -0.794 1.00 0.00 H
|
| 150 |
+
ATOM 140 HG LEU A 9 -6.793 -8.560 -0.055 1.00 0.00 H
|
| 151 |
+
ATOM 141 1HD1 LEU A 9 -8.126 -9.510 1.758 1.00 0.00 H
|
| 152 |
+
ATOM 142 2HD1 LEU A 9 -7.966 -7.744 1.908 1.00 0.00 H
|
| 153 |
+
ATOM 143 3HD1 LEU A 9 -9.487 -8.453 1.315 1.00 0.00 H
|
| 154 |
+
ATOM 144 1HD2 LEU A 9 -8.141 -10.579 -0.477 1.00 0.00 H
|
| 155 |
+
ATOM 145 2HD2 LEU A 9 -9.506 -9.564 -1.002 1.00 0.00 H
|
| 156 |
+
ATOM 146 3HD2 LEU A 9 -8.000 -9.587 -1.949 1.00 0.00 H
|
| 157 |
+
ATOM 147 N ASP A 10 -8.012 -4.531 -2.625 1.00 0.00 N
|
| 158 |
+
ATOM 148 CA ASP A 10 -8.578 -3.311 -3.193 1.00 0.00 C
|
| 159 |
+
ATOM 149 C ASP A 10 -8.154 -3.135 -4.649 1.00 0.00 C
|
| 160 |
+
ATOM 150 O ASP A 10 -8.945 -2.689 -5.482 1.00 0.00 O
|
| 161 |
+
ATOM 151 CB ASP A 10 -8.157 -2.091 -2.371 1.00 0.00 C
|
| 162 |
+
ATOM 152 CG ASP A 10 -8.985 -1.909 -1.112 1.00 0.00 C
|
| 163 |
+
ATOM 153 OD1 ASP A 10 -9.971 -2.654 -0.917 1.00 0.00 O
|
| 164 |
+
ATOM 154 OD2 ASP A 10 -8.652 -1.012 -0.308 1.00 0.00 O
|
| 165 |
+
ATOM 155 H ASP A 10 -7.194 -4.466 -2.037 1.00 0.00 H
|
| 166 |
+
ATOM 156 HA ASP A 10 -9.665 -3.390 -3.168 1.00 0.00 H
|
| 167 |
+
ATOM 157 1HB ASP A 10 -7.109 -2.188 -2.087 1.00 0.00 H
|
| 168 |
+
ATOM 158 2HB ASP A 10 -8.249 -1.192 -2.981 1.00 0.00 H
|
| 169 |
+
ATOM 159 N SER A 11 -7.059 -3.495 -5.017 1.00 0.00 N
|
| 170 |
+
ATOM 160 CA SER A 11 -6.477 -3.346 -6.347 1.00 0.00 C
|
| 171 |
+
ATOM 161 C SER A 11 -7.150 -4.274 -7.352 1.00 0.00 C
|
| 172 |
+
ATOM 162 O SER A 11 -7.404 -3.883 -8.493 1.00 0.00 O
|
| 173 |
+
ATOM 163 CB SER A 11 -4.974 -3.627 -6.308 1.00 0.00 C
|
| 174 |
+
ATOM 164 OG SER A 11 -4.406 -3.505 -7.601 1.00 0.00 O
|
| 175 |
+
ATOM 165 H SER A 11 -6.519 -3.945 -4.291 1.00 0.00 H
|
| 176 |
+
ATOM 166 HA SER A 11 -6.631 -2.318 -6.679 1.00 0.00 H
|
| 177 |
+
ATOM 167 1HB SER A 11 -4.491 -2.928 -5.626 1.00 0.00 H
|
| 178 |
+
ATOM 168 2HB SER A 11 -4.802 -4.631 -5.923 1.00 0.00 H
|
| 179 |
+
ATOM 169 HG SER A 11 -5.130 -3.271 -8.187 1.00 0.00 H
|
| 180 |
+
ATOM 170 N VAL A 12 -7.500 -5.469 -6.904 1.00 0.00 N
|
| 181 |
+
ATOM 171 CA VAL A 12 -8.227 -6.395 -7.765 1.00 0.00 C
|
| 182 |
+
ATOM 172 C VAL A 12 -9.513 -5.739 -8.263 1.00 0.00 C
|
| 183 |
+
ATOM 173 O VAL A 12 -9.849 -5.834 -9.445 1.00 0.00 O
|
| 184 |
+
ATOM 174 CB VAL A 12 -8.552 -7.716 -7.032 1.00 0.00 C
|
| 185 |
+
ATOM 175 CG1 VAL A 12 -9.521 -8.565 -7.853 1.00 0.00 C
|
| 186 |
+
ATOM 176 CG2 VAL A 12 -7.270 -8.494 -6.741 1.00 0.00 C
|
| 187 |
+
ATOM 177 H VAL A 12 -7.268 -5.752 -5.963 1.00 0.00 H
|
| 188 |
+
ATOM 178 HA VAL A 12 -7.601 -6.630 -8.627 1.00 0.00 H
|
| 189 |
+
ATOM 179 HB VAL A 12 -9.054 -7.485 -6.092 1.00 0.00 H
|
| 190 |
+
ATOM 180 1HG1 VAL A 12 -9.737 -9.491 -7.318 1.00 0.00 H
|
| 191 |
+
ATOM 181 2HG1 VAL A 12 -10.447 -8.012 -8.009 1.00 0.00 H
|
| 192 |
+
ATOM 182 3HG1 VAL A 12 -9.071 -8.800 -8.817 1.00 0.00 H
|
| 193 |
+
ATOM 183 1HG2 VAL A 12 -7.516 -9.421 -6.224 1.00 0.00 H
|
| 194 |
+
ATOM 184 2HG2 VAL A 12 -6.763 -8.724 -7.678 1.00 0.00 H
|
| 195 |
+
ATOM 185 3HG2 VAL A 12 -6.614 -7.892 -6.112 1.00 0.00 H
|
| 196 |
+
ATOM 186 N ARG A 13 -9.896 -5.035 -7.367 1.00 0.00 N
|
| 197 |
+
ATOM 187 CA ARG A 13 -11.159 -4.384 -7.699 1.00 0.00 C
|
| 198 |
+
ATOM 188 C ARG A 13 -10.949 -3.266 -8.714 1.00 0.00 C
|
| 199 |
+
ATOM 189 O ARG A 13 -11.768 -3.077 -9.616 1.00 0.00 O
|
| 200 |
+
ATOM 190 CB ARG A 13 -11.825 -3.829 -6.438 1.00 0.00 C
|
| 201 |
+
ATOM 191 CG ARG A 13 -13.274 -3.413 -6.639 1.00 0.00 C
|
| 202 |
+
ATOM 192 CD ARG A 13 -13.925 -2.988 -5.331 1.00 0.00 C
|
| 203 |
+
ATOM 193 NE ARG A 13 -15.337 -3.359 -5.286 1.00 0.00 N
|
| 204 |
+
ATOM 194 CZ ARG A 13 -15.990 -3.722 -4.185 1.00 0.00 C
|
| 205 |
+
ATOM 195 NH1 ARG A 13 -15.369 -3.770 -3.013 1.00 0.00 N
|
| 206 |
+
ATOM 196 NH2 ARG A 13 -17.275 -4.039 -4.258 1.00 0.00 N
|
| 207 |
+
ATOM 197 H ARG A 13 -9.471 -4.855 -6.469 1.00 0.00 H
|
| 208 |
+
ATOM 198 HA ARG A 13 -11.823 -5.125 -8.146 1.00 0.00 H
|
| 209 |
+
ATOM 199 1HB ARG A 13 -11.794 -4.580 -5.650 1.00 0.00 H
|
| 210 |
+
ATOM 200 2HB ARG A 13 -11.269 -2.961 -6.085 1.00 0.00 H
|
| 211 |
+
ATOM 201 1HG ARG A 13 -13.319 -2.573 -7.333 1.00 0.00 H
|
| 212 |
+
ATOM 202 2HG ARG A 13 -13.840 -4.251 -7.047 1.00 0.00 H
|
| 213 |
+
ATOM 203 1HD ARG A 13 -13.417 -3.472 -4.498 1.00 0.00 H
|
| 214 |
+
ATOM 204 2HD ARG A 13 -13.851 -1.907 -5.222 1.00 0.00 H
|
| 215 |
+
ATOM 205 HE ARG A 13 -15.856 -3.339 -6.154 1.00 0.00 H
|
| 216 |
+
ATOM 206 1HH1 ARG A 13 -14.390 -3.529 -2.950 1.00 0.00 H
|
| 217 |
+
ATOM 207 2HH1 ARG A 13 -15.875 -4.047 -2.184 1.00 0.00 H
|
| 218 |
+
ATOM 208 1HH2 ARG A 13 -17.754 -4.004 -5.147 1.00 0.00 H
|
| 219 |
+
ATOM 209 2HH2 ARG A 13 -17.775 -4.315 -3.426 1.00 0.00 H
|
| 220 |
+
ATOM 210 N ASN A 14 -9.704 -2.873 -8.601 1.00 0.00 N
|
| 221 |
+
ATOM 211 CA ASN A 14 -9.505 -1.725 -9.480 1.00 0.00 C
|
| 222 |
+
ATOM 212 C ASN A 14 -8.423 -1.997 -10.521 1.00 0.00 C
|
| 223 |
+
ATOM 213 O ASN A 14 -8.078 -1.115 -11.310 1.00 0.00 O
|
| 224 |
+
ATOM 214 CB ASN A 14 -9.156 -0.479 -8.664 1.00 0.00 C
|
| 225 |
+
ATOM 215 CG ASN A 14 -10.303 -0.012 -7.790 1.00 0.00 C
|
| 226 |
+
ATOM 216 OD1 ASN A 14 -11.333 0.448 -8.289 1.00 0.00 O
|
| 227 |
+
ATOM 217 ND2 ASN A 14 -10.134 -0.130 -6.478 1.00 0.00 N
|
| 228 |
+
ATOM 218 H ASN A 14 -8.928 -3.210 -8.049 1.00 0.00 H
|
| 229 |
+
ATOM 219 HA ASN A 14 -10.434 -1.538 -10.021 1.00 0.00 H
|
| 230 |
+
ATOM 220 1HB ASN A 14 -8.294 -0.689 -8.029 1.00 0.00 H
|
| 231 |
+
ATOM 221 2HB ASN A 14 -8.876 0.331 -9.338 1.00 0.00 H
|
| 232 |
+
ATOM 222 1HD2 ASN A 14 -10.858 0.162 -5.852 1.00 0.00 H
|
| 233 |
+
ATOM 223 2HD2 ASN A 14 -9.284 -0.511 -6.116 1.00 0.00 H
|
| 234 |
+
ATOM 224 N GLY A 15 -7.887 -3.213 -10.573 1.00 0.00 N
|
| 235 |
+
ATOM 225 CA GLY A 15 -6.981 -3.725 -11.589 1.00 0.00 C
|
| 236 |
+
ATOM 226 C GLY A 15 -5.577 -3.162 -11.476 1.00 0.00 C
|
| 237 |
+
ATOM 227 O GLY A 15 -4.863 -3.045 -12.472 1.00 0.00 O
|
| 238 |
+
ATOM 228 H GLY A 15 -8.161 -3.815 -9.810 1.00 0.00 H
|
| 239 |
+
ATOM 229 1HA GLY A 15 -6.928 -4.811 -11.515 1.00 0.00 H
|
| 240 |
+
ATOM 230 2HA GLY A 15 -7.373 -3.489 -12.578 1.00 0.00 H
|
| 241 |
+
TER
|
| 242 |
+
score 113.915
|
| 243 |
+
silent_score 113.915
|
| 244 |
+
time 0
|
| 245 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_102_28_0001.pdb
ADDED
|
@@ -0,0 +1,230 @@
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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 ASN A 15 1.19
|
| 11 |
+
ATOM 1 N ALA A 1 -4.822 -7.563 0.633 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ALA A 1 -4.308 -7.670 1.996 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ALA A 1 -3.127 -6.729 2.212 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ALA A 1 -2.396 -6.410 1.275 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ALA A 1 -3.898 -9.110 2.298 1.00 0.00 C
|
| 16 |
+
ATOM 6 H ALA A 1 -4.261 -7.909 -0.133 1.00 0.00 H
|
| 17 |
+
ATOM 7 HA ALA A 1 -5.103 -7.378 2.682 1.00 0.00 H
|
| 18 |
+
ATOM 8 1HB ALA A 1 -3.517 -9.174 3.317 1.00 0.00 H
|
| 19 |
+
ATOM 9 2HB ALA A 1 -4.763 -9.764 2.193 1.00 0.00 H
|
| 20 |
+
ATOM 10 3HB ALA A 1 -3.122 -9.421 1.601 1.00 0.00 H
|
| 21 |
+
ATOM 11 N THR A 2 -3.117 -6.425 3.416 1.00 0.00 N
|
| 22 |
+
ATOM 12 CA THR A 2 -2.013 -5.557 3.811 1.00 0.00 C
|
| 23 |
+
ATOM 13 C THR A 2 -0.675 -6.268 3.632 1.00 0.00 C
|
| 24 |
+
ATOM 14 O THR A 2 -0.622 -7.499 3.585 1.00 0.00 O
|
| 25 |
+
ATOM 15 CB THR A 2 -2.161 -5.095 5.272 1.00 0.00 C
|
| 26 |
+
ATOM 16 OG1 THR A 2 -1.999 -6.222 6.142 1.00 0.00 O
|
| 27 |
+
ATOM 17 CG2 THR A 2 -3.531 -4.472 5.517 1.00 0.00 C
|
| 28 |
+
ATOM 18 H THR A 2 -3.785 -6.719 4.114 1.00 0.00 H
|
| 29 |
+
ATOM 19 HA THR A 2 -2.021 -4.674 3.171 1.00 0.00 H
|
| 30 |
+
ATOM 20 HB THR A 2 -1.393 -4.356 5.499 1.00 0.00 H
|
| 31 |
+
ATOM 21 HG1 THR A 2 -1.835 -7.009 5.617 1.00 0.00 H
|
| 32 |
+
ATOM 22 1HG2 THR A 2 -3.606 -4.155 6.557 1.00 0.00 H
|
| 33 |
+
ATOM 23 2HG2 THR A 2 -3.660 -3.609 4.864 1.00 0.00 H
|
| 34 |
+
ATOM 24 3HG2 THR A 2 -4.307 -5.206 5.305 1.00 0.00 H
|
| 35 |
+
ATOM 25 N PRO A 3 0.255 -5.337 3.444 1.00 0.00 N
|
| 36 |
+
ATOM 26 CA PRO A 3 1.576 -5.922 3.201 1.00 0.00 C
|
| 37 |
+
ATOM 27 C PRO A 3 1.937 -7.007 4.213 1.00 0.00 C
|
| 38 |
+
ATOM 28 O PRO A 3 2.582 -7.997 3.859 1.00 0.00 O
|
| 39 |
+
ATOM 29 CB PRO A 3 2.521 -4.724 3.325 1.00 0.00 C
|
| 40 |
+
ATOM 30 CG PRO A 3 1.660 -3.531 3.060 1.00 0.00 C
|
| 41 |
+
ATOM 31 CD PRO A 3 0.261 -3.843 3.506 1.00 0.00 C
|
| 42 |
+
ATOM 32 HA PRO A 3 1.605 -6.339 2.184 1.00 0.00 H
|
| 43 |
+
ATOM 33 1HB PRO A 3 2.973 -4.704 4.328 1.00 0.00 H
|
| 44 |
+
ATOM 34 2HB PRO A 3 3.345 -4.819 2.603 1.00 0.00 H
|
| 45 |
+
ATOM 35 1HG PRO A 3 2.050 -2.654 3.597 1.00 0.00 H
|
| 46 |
+
ATOM 36 2HG PRO A 3 1.677 -3.281 1.989 1.00 0.00 H
|
| 47 |
+
ATOM 37 1HD PRO A 3 0.108 -3.465 4.528 1.00 0.00 H
|
| 48 |
+
ATOM 38 2HD PRO A 3 -0.457 -3.384 2.811 1.00 0.00 H
|
| 49 |
+
ATOM 39 N PHE A 4 1.577 -6.758 5.379 1.00 0.00 N
|
| 50 |
+
ATOM 40 CA PHE A 4 1.861 -7.776 6.383 1.00 0.00 C
|
| 51 |
+
ATOM 41 C PHE A 4 1.220 -9.105 6.002 1.00 0.00 C
|
| 52 |
+
ATOM 42 O PHE A 4 1.831 -10.164 6.162 1.00 0.00 O
|
| 53 |
+
ATOM 43 CB PHE A 4 1.363 -7.329 7.761 1.00 0.00 C
|
| 54 |
+
ATOM 44 CG PHE A 4 1.892 -8.161 8.898 1.00 0.00 C
|
| 55 |
+
ATOM 45 CD1 PHE A 4 1.113 -9.161 9.466 1.00 0.00 C
|
| 56 |
+
ATOM 46 CD2 PHE A 4 3.169 -7.942 9.398 1.00 0.00 C
|
| 57 |
+
ATOM 47 CE1 PHE A 4 1.601 -9.933 10.519 1.00 0.00 C
|
| 58 |
+
ATOM 48 CE2 PHE A 4 3.663 -8.709 10.449 1.00 0.00 C
|
| 59 |
+
ATOM 49 CZ PHE A 4 2.877 -9.704 11.009 1.00 0.00 C
|
| 60 |
+
ATOM 50 H PHE A 4 1.110 -5.908 5.659 1.00 0.00 H
|
| 61 |
+
ATOM 51 HA PHE A 4 2.941 -7.920 6.434 1.00 0.00 H
|
| 62 |
+
ATOM 52 1HB PHE A 4 1.653 -6.294 7.934 1.00 0.00 H
|
| 63 |
+
ATOM 53 2HB PHE A 4 0.275 -7.372 7.786 1.00 0.00 H
|
| 64 |
+
ATOM 54 HD1 PHE A 4 0.110 -9.339 9.078 1.00 0.00 H
|
| 65 |
+
ATOM 55 HD2 PHE A 4 3.787 -7.159 8.957 1.00 0.00 H
|
| 66 |
+
ATOM 56 HE1 PHE A 4 0.979 -10.715 10.955 1.00 0.00 H
|
| 67 |
+
ATOM 57 HE2 PHE A 4 4.667 -8.528 10.833 1.00 0.00 H
|
| 68 |
+
ATOM 58 HZ PHE A 4 3.261 -10.303 11.833 1.00 0.00 H
|
| 69 |
+
ATOM 59 N ASP A 5 -0.006 -9.210 5.564 1.00 0.00 N
|
| 70 |
+
ATOM 60 CA ASP A 5 -0.778 -10.401 5.225 1.00 0.00 C
|
| 71 |
+
ATOM 61 C ASP A 5 -0.202 -11.097 3.993 1.00 0.00 C
|
| 72 |
+
ATOM 62 O ASP A 5 -0.335 -12.313 3.842 1.00 0.00 O
|
| 73 |
+
ATOM 63 CB ASP A 5 -2.246 -10.040 4.986 1.00 0.00 C
|
| 74 |
+
ATOM 64 CG ASP A 5 -2.975 -9.650 6.260 1.00 0.00 C
|
| 75 |
+
ATOM 65 OD1 ASP A 5 -2.814 -10.339 7.291 1.00 0.00 O
|
| 76 |
+
ATOM 66 OD2 ASP A 5 -3.720 -8.646 6.233 1.00 0.00 O
|
| 77 |
+
ATOM 67 H ASP A 5 -0.435 -8.301 5.464 1.00 0.00 H
|
| 78 |
+
ATOM 68 HA ASP A 5 -0.723 -11.099 6.061 1.00 0.00 H
|
| 79 |
+
ATOM 69 1HB ASP A 5 -2.307 -9.210 4.282 1.00 0.00 H
|
| 80 |
+
ATOM 70 2HB ASP A 5 -2.761 -10.889 4.536 1.00 0.00 H
|
| 81 |
+
ATOM 71 N ASP A 6 0.386 -10.277 3.125 1.00 0.00 N
|
| 82 |
+
ATOM 72 CA ASP A 6 0.986 -10.851 1.925 1.00 0.00 C
|
| 83 |
+
ATOM 73 C ASP A 6 2.125 -11.804 2.282 1.00 0.00 C
|
| 84 |
+
ATOM 74 O ASP A 6 2.391 -12.763 1.554 1.00 0.00 O
|
| 85 |
+
ATOM 75 CB ASP A 6 1.498 -9.746 0.999 1.00 0.00 C
|
| 86 |
+
ATOM 76 CG ASP A 6 0.383 -8.880 0.437 1.00 0.00 C
|
| 87 |
+
ATOM 77 OD1 ASP A 6 -0.783 -9.329 0.411 1.00 0.00 O
|
| 88 |
+
ATOM 78 OD2 ASP A 6 0.675 -7.740 0.015 1.00 0.00 O
|
| 89 |
+
ATOM 79 H ASP A 6 0.431 -9.278 3.268 1.00 0.00 H
|
| 90 |
+
ATOM 80 HA ASP A 6 0.223 -11.422 1.396 1.00 0.00 H
|
| 91 |
+
ATOM 81 1HB ASP A 6 2.194 -9.108 1.544 1.00 0.00 H
|
| 92 |
+
ATOM 82 2HB ASP A 6 2.045 -10.192 0.168 1.00 0.00 H
|
| 93 |
+
ATOM 83 N MET A 7 2.713 -11.472 3.414 1.00 0.00 N
|
| 94 |
+
ATOM 84 CA MET A 7 3.808 -12.327 3.865 1.00 0.00 C
|
| 95 |
+
ATOM 85 C MET A 7 3.286 -13.687 4.314 1.00 0.00 C
|
| 96 |
+
ATOM 86 O MET A 7 3.965 -14.702 4.151 1.00 0.00 O
|
| 97 |
+
ATOM 87 CB MET A 7 4.577 -11.659 5.007 1.00 0.00 C
|
| 98 |
+
ATOM 88 CG MET A 7 5.286 -10.377 4.600 1.00 0.00 C
|
| 99 |
+
ATOM 89 SD MET A 7 6.331 -9.695 5.946 1.00 0.00 S
|
| 100 |
+
ATOM 90 CE MET A 7 7.895 -10.548 5.600 1.00 0.00 C
|
| 101 |
+
ATOM 91 H MET A 7 2.450 -10.673 3.973 1.00 0.00 H
|
| 102 |
+
ATOM 92 HA MET A 7 4.491 -12.483 3.030 1.00 0.00 H
|
| 103 |
+
ATOM 93 1HB MET A 7 3.891 -11.425 5.820 1.00 0.00 H
|
| 104 |
+
ATOM 94 2HB MET A 7 5.323 -12.352 5.398 1.00 0.00 H
|
| 105 |
+
ATOM 95 1HG MET A 7 5.919 -10.570 3.734 1.00 0.00 H
|
| 106 |
+
ATOM 96 2HG MET A 7 4.547 -9.626 4.321 1.00 0.00 H
|
| 107 |
+
ATOM 97 1HE MET A 7 8.645 -10.245 6.331 1.00 0.00 H
|
| 108 |
+
ATOM 98 2HE MET A 7 7.743 -11.626 5.661 1.00 0.00 H
|
| 109 |
+
ATOM 99 3HE MET A 7 8.239 -10.286 4.599 1.00 0.00 H
|
| 110 |
+
ATOM 100 N PHE A 8 2.130 -13.778 4.552 1.00 0.00 N
|
| 111 |
+
ATOM 101 CA PHE A 8 1.606 -15.032 5.079 1.00 0.00 C
|
| 112 |
+
ATOM 102 C PHE A 8 0.521 -15.591 4.167 1.00 0.00 C
|
| 113 |
+
ATOM 103 O PHE A 8 0.357 -16.809 4.062 1.00 0.00 O
|
| 114 |
+
ATOM 104 CB PHE A 8 1.051 -14.832 6.493 1.00 0.00 C
|
| 115 |
+
ATOM 105 CG PHE A 8 2.105 -14.508 7.518 1.00 0.00 C
|
| 116 |
+
ATOM 106 CD1 PHE A 8 2.842 -15.519 8.121 1.00 0.00 C
|
| 117 |
+
ATOM 107 CD2 PHE A 8 2.357 -13.191 7.878 1.00 0.00 C
|
| 118 |
+
ATOM 108 CE1 PHE A 8 3.818 -15.222 9.070 1.00 0.00 C
|
| 119 |
+
ATOM 109 CE2 PHE A 8 3.330 -12.886 8.825 1.00 0.00 C
|
| 120 |
+
ATOM 110 CZ PHE A 8 4.059 -13.903 9.420 1.00 0.00 C
|
| 121 |
+
ATOM 111 H PHE A 8 1.497 -13.006 4.398 1.00 0.00 H
|
| 122 |
+
ATOM 112 HA PHE A 8 2.421 -15.756 5.124 1.00 0.00 H
|
| 123 |
+
ATOM 113 1HB PHE A 8 0.322 -14.022 6.486 1.00 0.00 H
|
| 124 |
+
ATOM 114 2HB PHE A 8 0.533 -15.736 6.811 1.00 0.00 H
|
| 125 |
+
ATOM 115 HD1 PHE A 8 2.650 -16.556 7.844 1.00 0.00 H
|
| 126 |
+
ATOM 116 HD2 PHE A 8 1.783 -12.391 7.410 1.00 0.00 H
|
| 127 |
+
ATOM 117 HE1 PHE A 8 4.389 -16.026 9.534 1.00 0.00 H
|
| 128 |
+
ATOM 118 HE2 PHE A 8 3.519 -11.848 9.100 1.00 0.00 H
|
| 129 |
+
ATOM 119 HZ PHE A 8 4.819 -13.665 10.163 1.00 0.00 H
|
| 130 |
+
ATOM 120 N ASN A 9 -0.155 -14.689 3.658 1.00 0.00 N
|
| 131 |
+
ATOM 121 CA ASN A 9 -1.250 -15.118 2.795 1.00 0.00 C
|
| 132 |
+
ATOM 122 C ASN A 9 -1.139 -14.508 1.401 1.00 0.00 C
|
| 133 |
+
ATOM 123 O ASN A 9 -1.780 -13.497 1.108 1.00 0.00 O
|
| 134 |
+
ATOM 124 CB ASN A 9 -2.599 -14.764 3.424 1.00 0.00 C
|
| 135 |
+
ATOM 125 CG ASN A 9 -3.084 -15.818 4.399 1.00 0.00 C
|
| 136 |
+
ATOM 126 OD1 ASN A 9 -2.608 -16.956 4.390 1.00 0.00 O
|
| 137 |
+
ATOM 127 ND2 ASN A 9 -4.035 -15.447 5.249 1.00 0.00 N
|
| 138 |
+
ATOM 128 H ASN A 9 0.001 -13.701 3.800 1.00 0.00 H
|
| 139 |
+
ATOM 129 HA ASN A 9 -1.194 -16.201 2.677 1.00 0.00 H
|
| 140 |
+
ATOM 130 1HB ASN A 9 -2.517 -13.811 3.949 1.00 0.00 H
|
| 141 |
+
ATOM 131 2HB ASN A 9 -3.346 -14.642 2.639 1.00 0.00 H
|
| 142 |
+
ATOM 132 1HD2 ASN A 9 -4.393 -16.102 5.915 1.00 0.00 H
|
| 143 |
+
ATOM 133 2HD2 ASN A 9 -4.392 -14.514 5.223 1.00 0.00 H
|
| 144 |
+
ATOM 134 N PRO A 10 -0.344 -14.948 0.627 1.00 0.00 N
|
| 145 |
+
ATOM 135 CA PRO A 10 -0.050 -14.392 -0.696 1.00 0.00 C
|
| 146 |
+
ATOM 136 C PRO A 10 -1.212 -14.548 -1.674 1.00 0.00 C
|
| 147 |
+
ATOM 137 O PRO A 10 -1.312 -13.795 -2.646 1.00 0.00 O
|
| 148 |
+
ATOM 138 CB PRO A 10 1.164 -15.203 -1.157 1.00 0.00 C
|
| 149 |
+
ATOM 139 CG PRO A 10 1.298 -16.297 -0.148 1.00 0.00 C
|
| 150 |
+
ATOM 140 CD PRO A 10 0.410 -15.979 1.021 1.00 0.00 C
|
| 151 |
+
ATOM 141 HA PRO A 10 0.207 -13.327 -0.592 1.00 0.00 H
|
| 152 |
+
ATOM 142 1HB PRO A 10 0.996 -15.586 -2.174 1.00 0.00 H
|
| 153 |
+
ATOM 143 2HB PRO A 10 2.054 -14.557 -1.199 1.00 0.00 H
|
| 154 |
+
ATOM 144 1HG PRO A 10 1.018 -17.262 -0.595 1.00 0.00 H
|
| 155 |
+
ATOM 145 2HG PRO A 10 2.345 -16.389 0.176 1.00 0.00 H
|
| 156 |
+
ATOM 146 1HD PRO A 10 -0.219 -16.851 1.252 1.00 0.00 H
|
| 157 |
+
ATOM 147 2HD PRO A 10 1.029 -15.706 1.888 1.00 0.00 H
|
| 158 |
+
ATOM 148 N GLU A 11 -1.934 -15.486 -1.356 1.00 0.00 N
|
| 159 |
+
ATOM 149 CA GLU A 11 -3.035 -15.739 -2.280 1.00 0.00 C
|
| 160 |
+
ATOM 150 C GLU A 11 -4.058 -14.607 -2.244 1.00 0.00 C
|
| 161 |
+
ATOM 151 O GLU A 11 -4.817 -14.419 -3.196 1.00 0.00 O
|
| 162 |
+
ATOM 152 CB GLU A 11 -3.713 -17.072 -1.956 1.00 0.00 C
|
| 163 |
+
ATOM 153 CG GLU A 11 -4.071 -17.239 -0.486 1.00 0.00 C
|
| 164 |
+
ATOM 154 CD GLU A 11 -4.120 -18.692 -0.041 1.00 0.00 C
|
| 165 |
+
ATOM 155 OE1 GLU A 11 -4.599 -18.967 1.082 1.00 0.00 O
|
| 166 |
+
ATOM 156 OE2 GLU A 11 -3.675 -19.562 -0.823 1.00 0.00 O
|
| 167 |
+
ATOM 157 H GLU A 11 -1.832 -16.073 -0.540 1.00 0.00 H
|
| 168 |
+
ATOM 158 HA GLU A 11 -2.632 -15.790 -3.292 1.00 0.00 H
|
| 169 |
+
ATOM 159 1HB GLU A 11 -4.628 -17.167 -2.541 1.00 0.00 H
|
| 170 |
+
ATOM 160 2HB GLU A 11 -3.055 -17.893 -2.241 1.00 0.00 H
|
| 171 |
+
ATOM 161 1HG GLU A 11 -3.332 -16.714 0.119 1.00 0.00 H
|
| 172 |
+
ATOM 162 2HG GLU A 11 -5.041 -16.779 -0.305 1.00 0.00 H
|
| 173 |
+
ATOM 163 N ASN A 12 -4.041 -13.803 -1.324 1.00 0.00 N
|
| 174 |
+
ATOM 164 CA ASN A 12 -5.009 -12.714 -1.247 1.00 0.00 C
|
| 175 |
+
ATOM 165 C ASN A 12 -4.339 -11.355 -1.433 1.00 0.00 C
|
| 176 |
+
ATOM 166 O ASN A 12 -4.886 -10.328 -1.029 1.00 0.00 O
|
| 177 |
+
ATOM 167 CB ASN A 12 -5.761 -12.757 0.085 1.00 0.00 C
|
| 178 |
+
ATOM 168 CG ASN A 12 -4.886 -13.216 1.235 1.00 0.00 C
|
| 179 |
+
ATOM 169 OD1 ASN A 12 -3.656 -13.153 1.160 1.00 0.00 O
|
| 180 |
+
ATOM 170 ND2 ASN A 12 -5.514 -13.682 2.308 1.00 0.00 N
|
| 181 |
+
ATOM 171 H ASN A 12 -3.342 -13.892 -0.600 1.00 0.00 H
|
| 182 |
+
ATOM 172 HA ASN A 12 -5.730 -12.833 -2.058 1.00 0.00 H
|
| 183 |
+
ATOM 173 1HB ASN A 12 -6.151 -11.765 0.315 1.00 0.00 H
|
| 184 |
+
ATOM 174 2HB ASN A 12 -6.613 -13.432 0.000 1.00 0.00 H
|
| 185 |
+
ATOM 175 1HD2 ASN A 12 -4.988 -13.999 3.097 1.00 0.00 H
|
| 186 |
+
ATOM 176 2HD2 ASN A 12 -6.513 -13.716 2.327 1.00 0.00 H
|
| 187 |
+
ATOM 177 N ALA A 13 -3.201 -11.321 -2.051 1.00 0.00 N
|
| 188 |
+
ATOM 178 CA ALA A 13 -2.270 -10.199 -2.131 1.00 0.00 C
|
| 189 |
+
ATOM 179 C ALA A 13 -2.932 -8.981 -2.769 1.00 0.00 C
|
| 190 |
+
ATOM 180 O ALA A 13 -2.571 -7.841 -2.468 1.00 0.00 O
|
| 191 |
+
ATOM 181 CB ALA A 13 -1.023 -10.596 -2.918 1.00 0.00 C
|
| 192 |
+
ATOM 182 H ALA A 13 -2.969 -12.187 -2.516 1.00 0.00 H
|
| 193 |
+
ATOM 183 HA ALA A 13 -1.976 -9.930 -1.116 1.00 0.00 H
|
| 194 |
+
ATOM 184 1HB ALA A 13 -0.339 -9.748 -2.968 1.00 0.00 H
|
| 195 |
+
ATOM 185 2HB ALA A 13 -0.530 -11.431 -2.421 1.00 0.00 H
|
| 196 |
+
ATOM 186 3HB ALA A 13 -1.308 -10.892 -3.926 1.00 0.00 H
|
| 197 |
+
ATOM 187 N GLU A 14 -3.970 -9.194 -3.348 1.00 0.00 N
|
| 198 |
+
ATOM 188 CA GLU A 14 -4.609 -8.042 -3.977 1.00 0.00 C
|
| 199 |
+
ATOM 189 C GLU A 14 -5.377 -7.210 -2.954 1.00 0.00 C
|
| 200 |
+
ATOM 190 O GLU A 14 -5.500 -5.992 -3.103 1.00 0.00 O
|
| 201 |
+
ATOM 191 CB GLU A 14 -5.549 -8.494 -5.098 1.00 0.00 C
|
| 202 |
+
ATOM 192 CG GLU A 14 -6.894 -7.783 -5.097 1.00 0.00 C
|
| 203 |
+
ATOM 193 CD GLU A 14 -7.838 -8.284 -6.179 1.00 0.00 C
|
| 204 |
+
ATOM 194 OE1 GLU A 14 -9.024 -7.883 -6.184 1.00 0.00 O
|
| 205 |
+
ATOM 195 OE2 GLU A 14 -7.388 -9.085 -7.029 1.00 0.00 O
|
| 206 |
+
ATOM 196 H GLU A 14 -4.410 -10.100 -3.420 1.00 0.00 H
|
| 207 |
+
ATOM 197 HA GLU A 14 -3.833 -7.408 -4.408 1.00 0.00 H
|
| 208 |
+
ATOM 198 1HB GLU A 14 -5.074 -8.320 -6.064 1.00 0.00 H
|
| 209 |
+
ATOM 199 2HB GLU A 14 -5.731 -9.565 -5.011 1.00 0.00 H
|
| 210 |
+
ATOM 200 1HG GLU A 14 -7.368 -7.926 -4.127 1.00 0.00 H
|
| 211 |
+
ATOM 201 2HG GLU A 14 -6.729 -6.715 -5.236 1.00 0.00 H
|
| 212 |
+
ATOM 202 N ASN A 15 -5.648 -7.762 -1.832 1.00 0.00 N
|
| 213 |
+
ATOM 203 CA ASN A 15 -6.518 -7.091 -0.871 1.00 0.00 C
|
| 214 |
+
ATOM 204 C ASN A 15 -5.896 -7.061 0.522 1.00 0.00 C
|
| 215 |
+
ATOM 205 O ASN A 15 -6.490 -6.541 1.466 1.00 0.00 O
|
| 216 |
+
ATOM 206 CB ASN A 15 -7.890 -7.766 -0.827 1.00 0.00 C
|
| 217 |
+
ATOM 207 CG ASN A 15 -8.718 -7.488 -2.066 1.00 0.00 C
|
| 218 |
+
ATOM 208 OD1 ASN A 15 -8.659 -6.395 -2.635 1.00 0.00 O
|
| 219 |
+
ATOM 209 ND2 ASN A 15 -9.494 -8.477 -2.494 1.00 0.00 N
|
| 220 |
+
ATOM 210 H ASN A 15 -5.263 -8.667 -1.600 1.00 0.00 H
|
| 221 |
+
ATOM 211 HA ASN A 15 -6.649 -6.055 -1.187 1.00 0.00 H
|
| 222 |
+
ATOM 212 1HB ASN A 15 -7.762 -8.844 -0.725 1.00 0.00 H
|
| 223 |
+
ATOM 213 2HB ASN A 15 -8.439 -7.417 0.048 1.00 0.00 H
|
| 224 |
+
ATOM 214 1HD2 ASN A 15 -10.063 -8.350 -3.307 1.00 0.00 H
|
| 225 |
+
ATOM 215 2HD2 ASN A 15 -9.510 -9.348 -2.004 1.00 0.00 H
|
| 226 |
+
TER
|
| 227 |
+
score 95.696
|
| 228 |
+
silent_score 95.696
|
| 229 |
+
time 0
|
| 230 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_102_66_0001.pdb
ADDED
|
@@ -0,0 +1,258 @@
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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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|
|
|
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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 TYR A 15 1.09
|
| 11 |
+
ATOM 1 N GLY A 1 8.220 -4.643 -0.861 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLY A 1 7.082 -4.529 0.037 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLY A 1 5.846 -3.959 -0.635 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLY A 1 4.730 -4.117 -0.140 1.00 0.00 O
|
| 15 |
+
ATOM 5 H GLY A 1 9.093 -4.203 -0.607 1.00 0.00 H
|
| 16 |
+
ATOM 6 1HA GLY A 1 6.838 -5.511 0.442 1.00 0.00 H
|
| 17 |
+
ATOM 7 2HA GLY A 1 7.346 -3.891 0.880 1.00 0.00 H
|
| 18 |
+
ATOM 8 N ASN A 2 6.120 -3.305 -1.764 1.00 0.00 N
|
| 19 |
+
ATOM 9 CA ASN A 2 4.937 -2.723 -2.388 1.00 0.00 C
|
| 20 |
+
ATOM 10 C ASN A 2 4.279 -3.696 -3.362 1.00 0.00 C
|
| 21 |
+
ATOM 11 O ASN A 2 3.161 -3.460 -3.822 1.00 0.00 O
|
| 22 |
+
ATOM 12 CB ASN A 2 5.294 -1.417 -3.102 1.00 0.00 C
|
| 23 |
+
ATOM 13 CG ASN A 2 6.659 -0.890 -2.707 1.00 0.00 C
|
| 24 |
+
ATOM 14 OD1 ASN A 2 7.262 -1.358 -1.737 1.00 0.00 O
|
| 25 |
+
ATOM 15 ND2 ASN A 2 7.156 0.088 -3.455 1.00 0.00 N
|
| 26 |
+
ATOM 16 H ASN A 2 7.020 -3.181 -2.205 1.00 0.00 H
|
| 27 |
+
ATOM 17 HA ASN A 2 4.206 -2.505 -1.608 1.00 0.00 H
|
| 28 |
+
ATOM 18 1HB ASN A 2 5.277 -1.576 -4.181 1.00 0.00 H
|
| 29 |
+
ATOM 19 2HB ASN A 2 4.545 -0.659 -2.871 1.00 0.00 H
|
| 30 |
+
ATOM 20 1HD2 ASN A 2 8.054 0.475 -3.241 1.00 0.00 H
|
| 31 |
+
ATOM 21 2HD2 ASN A 2 6.633 0.438 -4.232 1.00 0.00 H
|
| 32 |
+
ATOM 22 N LEU A 3 4.842 -4.853 -3.535 1.00 0.00 N
|
| 33 |
+
ATOM 23 CA LEU A 3 4.356 -5.727 -4.597 1.00 0.00 C
|
| 34 |
+
ATOM 24 C LEU A 3 3.436 -6.806 -4.036 1.00 0.00 C
|
| 35 |
+
ATOM 25 O LEU A 3 2.445 -7.174 -4.670 1.00 0.00 O
|
| 36 |
+
ATOM 26 CB LEU A 3 5.530 -6.375 -5.336 1.00 0.00 C
|
| 37 |
+
ATOM 27 CG LEU A 3 6.377 -5.447 -6.209 1.00 0.00 C
|
| 38 |
+
ATOM 28 CD1 LEU A 3 7.633 -6.169 -6.687 1.00 0.00 C
|
| 39 |
+
ATOM 29 CD2 LEU A 3 5.564 -4.937 -7.394 1.00 0.00 C
|
| 40 |
+
ATOM 30 H LEU A 3 5.607 -5.164 -2.954 1.00 0.00 H
|
| 41 |
+
ATOM 31 HA LEU A 3 3.787 -5.126 -5.306 1.00 0.00 H
|
| 42 |
+
ATOM 32 1HB LEU A 3 6.195 -6.828 -4.602 1.00 0.00 H
|
| 43 |
+
ATOM 33 2HB LEU A 3 5.142 -7.164 -5.980 1.00 0.00 H
|
| 44 |
+
ATOM 34 HG LEU A 3 6.711 -4.595 -5.617 1.00 0.00 H
|
| 45 |
+
ATOM 35 1HD1 LEU A 3 8.226 -5.496 -7.307 1.00 0.00 H
|
| 46 |
+
ATOM 36 2HD1 LEU A 3 8.223 -6.482 -5.825 1.00 0.00 H
|
| 47 |
+
ATOM 37 3HD1 LEU A 3 7.350 -7.044 -7.271 1.00 0.00 H
|
| 48 |
+
ATOM 38 1HD2 LEU A 3 6.183 -4.278 -8.003 1.00 0.00 H
|
| 49 |
+
ATOM 39 2HD2 LEU A 3 5.231 -5.782 -7.997 1.00 0.00 H
|
| 50 |
+
ATOM 40 3HD2 LEU A 3 4.696 -4.386 -7.030 1.00 0.00 H
|
| 51 |
+
ATOM 41 N ASP A 4 3.506 -7.158 -2.842 1.00 0.00 N
|
| 52 |
+
ATOM 42 CA ASP A 4 2.789 -8.259 -2.206 1.00 0.00 C
|
| 53 |
+
ATOM 43 C ASP A 4 2.529 -7.966 -0.730 1.00 0.00 C
|
| 54 |
+
ATOM 44 O ASP A 4 3.463 -7.920 0.073 1.00 0.00 O
|
| 55 |
+
ATOM 45 CB ASP A 4 3.573 -9.565 -2.352 1.00 0.00 C
|
| 56 |
+
ATOM 46 CG ASP A 4 2.841 -10.764 -1.775 1.00 0.00 C
|
| 57 |
+
ATOM 47 OD1 ASP A 4 1.832 -10.577 -1.061 1.00 0.00 O
|
| 58 |
+
ATOM 48 OD2 ASP A 4 3.279 -11.906 -2.034 1.00 0.00 O
|
| 59 |
+
ATOM 49 H ASP A 4 4.137 -6.597 -2.288 1.00 0.00 H
|
| 60 |
+
ATOM 50 HA ASP A 4 1.824 -8.375 -2.700 1.00 0.00 H
|
| 61 |
+
ATOM 51 1HB ASP A 4 3.772 -9.754 -3.407 1.00 0.00 H
|
| 62 |
+
ATOM 52 2HB ASP A 4 4.536 -9.470 -1.849 1.00 0.00 H
|
| 63 |
+
ATOM 53 N PRO A 5 1.286 -7.851 -0.354 1.00 0.00 N
|
| 64 |
+
ATOM 54 CA PRO A 5 0.856 -7.389 0.968 1.00 0.00 C
|
| 65 |
+
ATOM 55 C PRO A 5 1.010 -8.460 2.046 1.00 0.00 C
|
| 66 |
+
ATOM 56 O PRO A 5 0.905 -8.161 3.238 1.00 0.00 O
|
| 67 |
+
ATOM 57 CB PRO A 5 -0.618 -7.036 0.756 1.00 0.00 C
|
| 68 |
+
ATOM 58 CG PRO A 5 -1.005 -7.750 -0.499 1.00 0.00 C
|
| 69 |
+
ATOM 59 CD PRO A 5 0.235 -8.001 -1.307 1.00 0.00 C
|
| 70 |
+
ATOM 60 HA PRO A 5 1.436 -6.497 1.246 1.00 0.00 H
|
| 71 |
+
ATOM 61 1HB PRO A 5 -1.211 -7.359 1.625 1.00 0.00 H
|
| 72 |
+
ATOM 62 2HB PRO A 5 -0.736 -5.945 0.674 1.00 0.00 H
|
| 73 |
+
ATOM 63 1HG PRO A 5 -1.507 -8.698 -0.257 1.00 0.00 H
|
| 74 |
+
ATOM 64 2HG PRO A 5 -1.724 -7.147 -1.073 1.00 0.00 H
|
| 75 |
+
ATOM 65 1HD PRO A 5 0.205 -9.021 -1.718 1.00 0.00 H
|
| 76 |
+
ATOM 66 2HD PRO A 5 0.303 -7.258 -2.115 1.00 0.00 H
|
| 77 |
+
ATOM 67 N ASN A 6 1.256 -9.542 1.706 1.00 0.00 N
|
| 78 |
+
ATOM 68 CA ASN A 6 1.363 -10.631 2.671 1.00 0.00 C
|
| 79 |
+
ATOM 69 C ASN A 6 2.817 -11.031 2.907 1.00 0.00 C
|
| 80 |
+
ATOM 70 O ASN A 6 3.090 -12.093 3.470 1.00 0.00 O
|
| 81 |
+
ATOM 71 CB ASN A 6 0.548 -11.841 2.208 1.00 0.00 C
|
| 82 |
+
ATOM 72 CG ASN A 6 -0.940 -11.556 2.154 1.00 0.00 C
|
| 83 |
+
ATOM 73 OD1 ASN A 6 -1.475 -10.823 2.989 1.00 0.00 O
|
| 84 |
+
ATOM 74 ND2 ASN A 6 -1.618 -12.133 1.169 1.00 0.00 N
|
| 85 |
+
ATOM 75 H ASN A 6 1.399 -9.738 0.726 1.00 0.00 H
|
| 86 |
+
ATOM 76 HA ASN A 6 0.964 -10.287 3.627 1.00 0.00 H
|
| 87 |
+
ATOM 77 1HB ASN A 6 0.883 -12.148 1.216 1.00 0.00 H
|
| 88 |
+
ATOM 78 2HB ASN A 6 0.721 -12.677 2.886 1.00 0.00 H
|
| 89 |
+
ATOM 79 1HD2 ASN A 6 -2.603 -11.981 1.084 1.00 0.00 H
|
| 90 |
+
ATOM 80 2HD2 ASN A 6 -1.144 -12.719 0.513 1.00 0.00 H
|
| 91 |
+
ATOM 81 N MET A 7 3.766 -10.343 2.801 1.00 0.00 N
|
| 92 |
+
ATOM 82 CA MET A 7 5.191 -10.654 2.875 1.00 0.00 C
|
| 93 |
+
ATOM 83 C MET A 7 5.744 -10.350 4.263 1.00 0.00 C
|
| 94 |
+
ATOM 84 O MET A 7 5.156 -9.567 5.012 1.00 0.00 O
|
| 95 |
+
ATOM 85 CB MET A 7 5.969 -9.868 1.818 1.00 0.00 C
|
| 96 |
+
ATOM 86 CG MET A 7 5.833 -10.430 0.412 1.00 0.00 C
|
| 97 |
+
ATOM 87 SD MET A 7 6.870 -9.533 -0.807 1.00 0.00 S
|
| 98 |
+
ATOM 88 CE MET A 7 6.075 -10.058 -2.351 1.00 0.00 C
|
| 99 |
+
ATOM 89 H MET A 7 3.479 -9.390 2.632 1.00 0.00 H
|
| 100 |
+
ATOM 90 HA MET A 7 5.323 -11.719 2.683 1.00 0.00 H
|
| 101 |
+
ATOM 91 1HB MET A 7 5.624 -8.835 1.806 1.00 0.00 H
|
| 102 |
+
ATOM 92 2HB MET A 7 7.028 -9.857 2.079 1.00 0.00 H
|
| 103 |
+
ATOM 93 1HG MET A 7 6.126 -11.479 0.410 1.00 0.00 H
|
| 104 |
+
ATOM 94 2HG MET A 7 4.793 -10.366 0.094 1.00 0.00 H
|
| 105 |
+
ATOM 95 1HE MET A 7 6.586 -9.600 -3.198 1.00 0.00 H
|
| 106 |
+
ATOM 96 2HE MET A 7 6.130 -11.144 -2.438 1.00 0.00 H
|
| 107 |
+
ATOM 97 3HE MET A 7 5.030 -9.747 -2.346 1.00 0.00 H
|
| 108 |
+
ATOM 98 N SER A 8 6.763 -11.034 4.513 1.00 0.00 N
|
| 109 |
+
ATOM 99 CA SER A 8 7.494 -10.924 5.771 1.00 0.00 C
|
| 110 |
+
ATOM 100 C SER A 8 8.237 -9.595 5.864 1.00 0.00 C
|
| 111 |
+
ATOM 101 O SER A 8 8.446 -8.923 4.852 1.00 0.00 O
|
| 112 |
+
ATOM 102 CB SER A 8 8.482 -12.082 5.921 1.00 0.00 C
|
| 113 |
+
ATOM 103 OG SER A 8 9.662 -11.835 5.177 1.00 0.00 O
|
| 114 |
+
ATOM 104 H SER A 8 7.086 -11.685 3.812 1.00 0.00 H
|
| 115 |
+
ATOM 105 HA SER A 8 6.778 -10.969 6.593 1.00 0.00 H
|
| 116 |
+
ATOM 106 1HB SER A 8 8.731 -12.214 6.974 1.00 0.00 H
|
| 117 |
+
ATOM 107 2HB SER A 8 8.016 -13.004 5.577 1.00 0.00 H
|
| 118 |
+
ATOM 108 HG SER A 8 9.536 -10.981 4.757 1.00 0.00 H
|
| 119 |
+
ATOM 109 N GLU A 9 8.612 -9.123 7.205 1.00 0.00 N
|
| 120 |
+
ATOM 110 CA GLU A 9 9.223 -7.823 7.465 1.00 0.00 C
|
| 121 |
+
ATOM 111 C GLU A 9 10.513 -7.651 6.667 1.00 0.00 C
|
| 122 |
+
ATOM 112 O GLU A 9 10.750 -6.593 6.080 1.00 0.00 O
|
| 123 |
+
ATOM 113 CB GLU A 9 9.502 -7.649 8.960 1.00 0.00 C
|
| 124 |
+
ATOM 114 CG GLU A 9 9.797 -6.213 9.367 1.00 0.00 C
|
| 125 |
+
ATOM 115 CD GLU A 9 9.085 -5.793 10.643 1.00 0.00 C
|
| 126 |
+
ATOM 116 OE1 GLU A 9 9.086 -4.584 10.969 1.00 0.00 O
|
| 127 |
+
ATOM 117 OE2 GLU A 9 8.521 -6.680 11.322 1.00 0.00 O
|
| 128 |
+
ATOM 118 H GLU A 9 8.430 -9.745 7.980 1.00 0.00 H
|
| 129 |
+
ATOM 119 HA GLU A 9 8.528 -7.045 7.148 1.00 0.00 H
|
| 130 |
+
ATOM 120 1HB GLU A 9 8.642 -7.995 9.533 1.00 0.00 H
|
| 131 |
+
ATOM 121 2HB GLU A 9 10.355 -8.265 9.245 1.00 0.00 H
|
| 132 |
+
ATOM 122 1HG GLU A 9 10.871 -6.101 9.514 1.00 0.00 H
|
| 133 |
+
ATOM 123 2HG GLU A 9 9.498 -5.548 8.558 1.00 0.00 H
|
| 134 |
+
ATOM 124 N GLU A 10 11.326 -8.741 6.594 1.00 0.00 N
|
| 135 |
+
ATOM 125 CA GLU A 10 12.594 -8.665 5.874 1.00 0.00 C
|
| 136 |
+
ATOM 126 C GLU A 10 12.369 -8.430 4.383 1.00 0.00 C
|
| 137 |
+
ATOM 127 O GLU A 10 13.065 -7.623 3.764 1.00 0.00 O
|
| 138 |
+
ATOM 128 CB GLU A 10 13.411 -9.942 6.087 1.00 0.00 C
|
| 139 |
+
ATOM 129 CG GLU A 10 14.880 -9.802 5.714 1.00 0.00 C
|
| 140 |
+
ATOM 130 CD GLU A 10 15.721 -10.999 6.128 1.00 0.00 C
|
| 141 |
+
ATOM 131 OE1 GLU A 10 16.847 -11.160 5.605 1.00 0.00 O
|
| 142 |
+
ATOM 132 OE2 GLU A 10 15.249 -11.784 6.980 1.00 0.00 O
|
| 143 |
+
ATOM 133 H GLU A 10 11.062 -9.610 7.035 1.00 0.00 H
|
| 144 |
+
ATOM 134 HA GLU A 10 13.163 -7.820 6.263 1.00 0.00 H
|
| 145 |
+
ATOM 135 1HB GLU A 10 13.353 -10.241 7.134 1.00 0.00 H
|
| 146 |
+
ATOM 136 2HB GLU A 10 12.985 -10.750 5.492 1.00 0.00 H
|
| 147 |
+
ATOM 137 1HG GLU A 10 14.960 -9.677 4.634 1.00 0.00 H
|
| 148 |
+
ATOM 138 2HG GLU A 10 15.280 -8.906 6.187 1.00 0.00 H
|
| 149 |
+
ATOM 139 N MET A 11 11.502 -8.921 3.791 1.00 0.00 N
|
| 150 |
+
ATOM 140 CA MET A 11 11.187 -8.827 2.368 1.00 0.00 C
|
| 151 |
+
ATOM 141 C MET A 11 10.523 -7.492 2.045 1.00 0.00 C
|
| 152 |
+
ATOM 142 O MET A 11 10.689 -6.962 0.945 1.00 0.00 O
|
| 153 |
+
ATOM 143 CB MET A 11 10.279 -9.980 1.940 1.00 0.00 C
|
| 154 |
+
ATOM 144 CG MET A 11 11.002 -11.310 1.798 1.00 0.00 C
|
| 155 |
+
ATOM 145 SD MET A 11 12.268 -11.283 0.469 1.00 0.00 S
|
| 156 |
+
ATOM 146 CE MET A 11 11.586 -12.539 -0.648 1.00 0.00 C
|
| 157 |
+
ATOM 147 H MET A 11 10.912 -9.481 4.390 1.00 0.00 H
|
| 158 |
+
ATOM 148 HA MET A 11 12.117 -8.889 1.803 1.00 0.00 H
|
| 159 |
+
ATOM 149 1HB MET A 11 9.480 -10.104 2.670 1.00 0.00 H
|
| 160 |
+
ATOM 150 2HB MET A 11 9.814 -9.741 0.983 1.00 0.00 H
|
| 161 |
+
ATOM 151 1HG MET A 11 11.492 -11.560 2.738 1.00 0.00 H
|
| 162 |
+
ATOM 152 2HG MET A 11 10.280 -12.094 1.572 1.00 0.00 H
|
| 163 |
+
ATOM 153 1HE MET A 11 12.238 -12.648 -1.515 1.00 0.00 H
|
| 164 |
+
ATOM 154 2HE MET A 11 11.515 -13.493 -0.124 1.00 0.00 H
|
| 165 |
+
ATOM 155 3HE MET A 11 10.593 -12.232 -0.978 1.00 0.00 H
|
| 166 |
+
ATOM 156 N ARG A 12 9.888 -7.030 2.951 1.00 0.00 N
|
| 167 |
+
ATOM 157 CA ARG A 12 9.232 -5.740 2.761 1.00 0.00 C
|
| 168 |
+
ATOM 158 C ARG A 12 10.255 -4.640 2.497 1.00 0.00 C
|
| 169 |
+
ATOM 159 O ARG A 12 9.982 -3.697 1.751 1.00 0.00 O
|
| 170 |
+
ATOM 160 CB ARG A 12 8.382 -5.383 3.982 1.00 0.00 C
|
| 171 |
+
ATOM 161 CG ARG A 12 6.885 -5.398 3.716 1.00 0.00 C
|
| 172 |
+
ATOM 162 CD ARG A 12 6.099 -4.820 4.884 1.00 0.00 C
|
| 173 |
+
ATOM 163 NE ARG A 12 6.262 -5.623 6.093 1.00 0.00 N
|
| 174 |
+
ATOM 164 CZ ARG A 12 6.687 -5.155 7.263 1.00 0.00 C
|
| 175 |
+
ATOM 165 NH1 ARG A 12 7.002 -3.872 7.405 1.00 0.00 N
|
| 176 |
+
ATOM 166 NH2 ARG A 12 6.799 -5.974 8.298 1.00 0.00 N
|
| 177 |
+
ATOM 167 H ARG A 12 9.794 -7.504 3.838 1.00 0.00 H
|
| 178 |
+
ATOM 168 HA ARG A 12 8.578 -5.809 1.891 1.00 0.00 H
|
| 179 |
+
ATOM 169 1HB ARG A 12 8.590 -6.085 4.788 1.00 0.00 H
|
| 180 |
+
ATOM 170 2HB ARG A 12 8.654 -4.389 4.336 1.00 0.00 H
|
| 181 |
+
ATOM 171 1HG ARG A 12 6.667 -4.803 2.829 1.00 0.00 H
|
| 182 |
+
ATOM 172 2HG ARG A 12 6.554 -6.425 3.555 1.00 0.00 H
|
| 183 |
+
ATOM 173 1HD ARG A 12 6.449 -3.810 5.093 1.00 0.00 H
|
| 184 |
+
ATOM 174 2HD ARG A 12 5.040 -4.792 4.631 1.00 0.00 H
|
| 185 |
+
ATOM 175 HE ARG A 12 6.035 -6.607 6.038 1.00 0.00 H
|
| 186 |
+
ATOM 176 1HH1 ARG A 12 6.920 -3.242 6.620 1.00 0.00 H
|
| 187 |
+
ATOM 177 2HH1 ARG A 12 7.324 -3.527 8.298 1.00 0.00 H
|
| 188 |
+
ATOM 178 1HH2 ARG A 12 6.562 -6.951 8.197 1.00 0.00 H
|
| 189 |
+
ATOM 179 2HH2 ARG A 12 7.121 -5.622 9.187 1.00 0.00 H
|
| 190 |
+
ATOM 180 N LYS A 13 11.337 -4.855 3.036 1.00 0.00 N
|
| 191 |
+
ATOM 181 CA LYS A 13 12.381 -3.852 2.844 1.00 0.00 C
|
| 192 |
+
ATOM 182 C LYS A 13 12.806 -3.775 1.381 1.00 0.00 C
|
| 193 |
+
ATOM 183 O LYS A 13 13.049 -2.686 0.856 1.00 0.00 O
|
| 194 |
+
ATOM 184 CB LYS A 13 13.592 -4.163 3.726 1.00 0.00 C
|
| 195 |
+
ATOM 185 CG LYS A 13 13.338 -3.978 5.214 1.00 0.00 C
|
| 196 |
+
ATOM 186 CD LYS A 13 14.590 -4.262 6.035 1.00 0.00 C
|
| 197 |
+
ATOM 187 CE LYS A 13 14.325 -4.119 7.528 1.00 0.00 C
|
| 198 |
+
ATOM 188 NZ LYS A 13 15.544 -4.416 8.337 1.00 0.00 N
|
| 199 |
+
ATOM 189 H LYS A 13 11.537 -5.673 3.594 1.00 0.00 H
|
| 200 |
+
ATOM 190 HA LYS A 13 11.982 -2.878 3.131 1.00 0.00 H
|
| 201 |
+
ATOM 191 1HB LYS A 13 13.906 -5.194 3.562 1.00 0.00 H
|
| 202 |
+
ATOM 192 2HB LYS A 13 14.424 -3.518 3.442 1.00 0.00 H
|
| 203 |
+
ATOM 193 1HG LYS A 13 13.017 -2.953 5.404 1.00 0.00 H
|
| 204 |
+
ATOM 194 2HG LYS A 13 12.545 -4.654 5.534 1.00 0.00 H
|
| 205 |
+
ATOM 195 1HD LYS A 13 14.935 -5.277 5.833 1.00 0.00 H
|
| 206 |
+
ATOM 196 2HD LYS A 13 15.378 -3.565 5.749 1.00 0.00 H
|
| 207 |
+
ATOM 197 1HE LYS A 13 13.997 -3.103 7.743 1.00 0.00 H
|
| 208 |
+
ATOM 198 2HE LYS A 13 13.530 -4.804 7.824 1.00 0.00 H
|
| 209 |
+
ATOM 199 1HZ LYS A 13 15.331 -4.312 9.319 1.00 0.00 H
|
| 210 |
+
ATOM 200 2HZ LYS A 13 15.846 -5.363 8.157 1.00 0.00 H
|
| 211 |
+
ATOM 201 3HZ LYS A 13 16.282 -3.774 8.083 1.00 0.00 H
|
| 212 |
+
ATOM 202 N TYR A 14 12.673 -4.744 0.578 1.00 0.00 N
|
| 213 |
+
ATOM 203 CA TYR A 14 13.197 -4.811 -0.781 1.00 0.00 C
|
| 214 |
+
ATOM 204 C TYR A 14 12.065 -4.811 -1.802 1.00 0.00 C
|
| 215 |
+
ATOM 205 O TYR A 14 12.145 -4.129 -2.827 1.00 0.00 O
|
| 216 |
+
ATOM 206 CB TYR A 14 14.063 -6.061 -0.962 1.00 0.00 C
|
| 217 |
+
ATOM 207 CG TYR A 14 15.313 -6.061 -0.117 1.00 0.00 C
|
| 218 |
+
ATOM 208 CD1 TYR A 14 16.464 -5.401 -0.540 1.00 0.00 C
|
| 219 |
+
ATOM 209 CD2 TYR A 14 15.346 -6.722 1.107 1.00 0.00 C
|
| 220 |
+
ATOM 210 CE1 TYR A 14 17.619 -5.400 0.235 1.00 0.00 C
|
| 221 |
+
ATOM 211 CE2 TYR A 14 16.496 -6.728 1.890 1.00 0.00 C
|
| 222 |
+
ATOM 212 CZ TYR A 14 17.625 -6.065 1.446 1.00 0.00 C
|
| 223 |
+
ATOM 213 OH TYR A 14 18.766 -6.067 2.218 1.00 0.00 O
|
| 224 |
+
ATOM 214 H TYR A 14 12.151 -5.528 0.943 1.00 0.00 H
|
| 225 |
+
ATOM 215 HA TYR A 14 13.816 -3.931 -0.957 1.00 0.00 H
|
| 226 |
+
ATOM 216 1HB TYR A 14 13.480 -6.948 -0.709 1.00 0.00 H
|
| 227 |
+
ATOM 217 2HB TYR A 14 14.358 -6.151 -2.007 1.00 0.00 H
|
| 228 |
+
ATOM 218 HD1 TYR A 14 16.470 -4.873 -1.494 1.00 0.00 H
|
| 229 |
+
ATOM 219 HD2 TYR A 14 14.461 -7.248 1.467 1.00 0.00 H
|
| 230 |
+
ATOM 220 HE1 TYR A 14 18.509 -4.877 -0.114 1.00 0.00 H
|
| 231 |
+
ATOM 221 HE2 TYR A 14 16.502 -7.254 2.845 1.00 0.00 H
|
| 232 |
+
ATOM 222 HH TYR A 14 18.607 -6.568 3.021 1.00 0.00 H
|
| 233 |
+
ATOM 223 N TYR A 15 10.831 -5.308 -1.386 1.00 0.00 N
|
| 234 |
+
ATOM 224 CA TYR A 15 9.786 -5.475 -2.389 1.00 0.00 C
|
| 235 |
+
ATOM 225 C TYR A 15 8.420 -5.111 -1.820 1.00 0.00 C
|
| 236 |
+
ATOM 226 O TYR A 15 7.391 -5.341 -2.455 1.00 0.00 O
|
| 237 |
+
ATOM 227 CB TYR A 15 9.766 -6.915 -2.911 1.00 0.00 C
|
| 238 |
+
ATOM 228 CG TYR A 15 11.024 -7.312 -3.645 1.00 0.00 C
|
| 239 |
+
ATOM 229 CD1 TYR A 15 11.285 -6.835 -4.928 1.00 0.00 C
|
| 240 |
+
ATOM 230 CD2 TYR A 15 11.953 -8.165 -3.059 1.00 0.00 C
|
| 241 |
+
ATOM 231 CE1 TYR A 15 12.441 -7.199 -5.609 1.00 0.00 C
|
| 242 |
+
ATOM 232 CE2 TYR A 15 13.113 -8.536 -3.731 1.00 0.00 C
|
| 243 |
+
ATOM 233 CZ TYR A 15 13.348 -8.048 -5.004 1.00 0.00 C
|
| 244 |
+
ATOM 234 OH TYR A 15 14.495 -8.412 -5.674 1.00 0.00 O
|
| 245 |
+
ATOM 235 H TYR A 15 10.636 -5.554 -0.426 1.00 0.00 H
|
| 246 |
+
ATOM 236 HA TYR A 15 9.997 -4.806 -3.223 1.00 0.00 H
|
| 247 |
+
ATOM 237 1HB TYR A 15 9.626 -7.603 -2.076 1.00 0.00 H
|
| 248 |
+
ATOM 238 2HB TYR A 15 8.921 -7.045 -3.587 1.00 0.00 H
|
| 249 |
+
ATOM 239 HD1 TYR A 15 10.577 -6.164 -5.415 1.00 0.00 H
|
| 250 |
+
ATOM 240 HD2 TYR A 15 11.778 -8.556 -2.057 1.00 0.00 H
|
| 251 |
+
ATOM 241 HE1 TYR A 15 12.626 -6.815 -6.612 1.00 0.00 H
|
| 252 |
+
ATOM 242 HE2 TYR A 15 13.828 -9.207 -3.255 1.00 0.00 H
|
| 253 |
+
ATOM 243 HH TYR A 15 15.014 -9.001 -5.121 1.00 0.00 H
|
| 254 |
+
TER
|
| 255 |
+
score 173.906
|
| 256 |
+
silent_score 173.906
|
| 257 |
+
time 0
|
| 258 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_102_71_0001.pdb
ADDED
|
@@ -0,0 +1,238 @@
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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 SER A 1 C VAL A 15 1.24
|
| 11 |
+
ATOM 1 N SER A 1 8.485 3.088 5.463 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA SER A 1 8.558 3.189 4.009 1.00 0.00 C
|
| 13 |
+
ATOM 3 C SER A 1 7.689 2.131 3.337 1.00 0.00 C
|
| 14 |
+
ATOM 4 O SER A 1 7.305 1.141 3.961 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB SER A 1 10.004 3.052 3.533 1.00 0.00 C
|
| 16 |
+
ATOM 6 OG SER A 1 10.435 1.704 3.616 1.00 0.00 O
|
| 17 |
+
ATOM 7 H SER A 1 9.307 2.809 5.979 1.00 0.00 H
|
| 18 |
+
ATOM 8 HA SER A 1 8.185 4.170 3.711 1.00 0.00 H
|
| 19 |
+
ATOM 9 1HB SER A 1 10.083 3.401 2.504 1.00 0.00 H
|
| 20 |
+
ATOM 10 2HB SER A 1 10.649 3.683 4.143 1.00 0.00 H
|
| 21 |
+
ATOM 11 HG SER A 1 9.688 1.208 3.959 1.00 0.00 H
|
| 22 |
+
ATOM 12 N ALA A 2 7.371 2.330 2.059 1.00 0.00 N
|
| 23 |
+
ATOM 13 CA ALA A 2 6.549 1.406 1.282 1.00 0.00 C
|
| 24 |
+
ATOM 14 C ALA A 2 7.205 0.032 1.191 1.00 0.00 C
|
| 25 |
+
ATOM 15 O ALA A 2 6.519 -0.993 1.210 1.00 0.00 O
|
| 26 |
+
ATOM 16 CB ALA A 2 6.296 1.966 -0.116 1.00 0.00 C
|
| 27 |
+
ATOM 17 H ALA A 2 7.723 3.167 1.616 1.00 0.00 H
|
| 28 |
+
ATOM 18 HA ALA A 2 5.594 1.290 1.794 1.00 0.00 H
|
| 29 |
+
ATOM 19 1HB ALA A 2 5.682 1.266 -0.683 1.00 0.00 H
|
| 30 |
+
ATOM 20 2HB ALA A 2 5.778 2.922 -0.037 1.00 0.00 H
|
| 31 |
+
ATOM 21 3HB ALA A 2 7.246 2.111 -0.627 1.00 0.00 H
|
| 32 |
+
ATOM 22 N GLU A 3 8.413 0.044 1.258 1.00 0.00 N
|
| 33 |
+
ATOM 23 CA GLU A 3 9.154 -1.201 1.085 1.00 0.00 C
|
| 34 |
+
ATOM 24 C GLU A 3 9.020 -2.099 2.311 1.00 0.00 C
|
| 35 |
+
ATOM 25 O GLU A 3 8.912 -3.321 2.185 1.00 0.00 O
|
| 36 |
+
ATOM 26 CB GLU A 3 10.631 -0.914 0.802 1.00 0.00 C
|
| 37 |
+
ATOM 27 CG GLU A 3 10.883 -0.256 -0.546 1.00 0.00 C
|
| 38 |
+
ATOM 28 CD GLU A 3 12.244 0.415 -0.642 1.00 0.00 C
|
| 39 |
+
ATOM 29 OE1 GLU A 3 12.541 1.038 -1.686 1.00 0.00 O
|
| 40 |
+
ATOM 30 OE2 GLU A 3 13.019 0.316 0.335 1.00 0.00 O
|
| 41 |
+
ATOM 31 H GLU A 3 8.922 0.899 1.432 1.00 0.00 H
|
| 42 |
+
ATOM 32 HA GLU A 3 8.735 -1.738 0.233 1.00 0.00 H
|
| 43 |
+
ATOM 33 1HB GLU A 3 11.030 -0.261 1.578 1.00 0.00 H
|
| 44 |
+
ATOM 34 2HB GLU A 3 11.196 -1.846 0.836 1.00 0.00 H
|
| 45 |
+
ATOM 35 1HG GLU A 3 10.812 -1.013 -1.327 1.00 0.00 H
|
| 46 |
+
ATOM 36 2HG GLU A 3 10.107 0.487 -0.726 1.00 0.00 H
|
| 47 |
+
ATOM 37 N ALA A 4 9.045 -1.658 3.311 1.00 0.00 N
|
| 48 |
+
ATOM 38 CA ALA A 4 9.027 -2.392 4.574 1.00 0.00 C
|
| 49 |
+
ATOM 39 C ALA A 4 7.611 -2.484 5.135 1.00 0.00 C
|
| 50 |
+
ATOM 40 O ALA A 4 7.420 -2.831 6.303 1.00 0.00 O
|
| 51 |
+
ATOM 41 CB ALA A 4 9.956 -1.729 5.588 1.00 0.00 C
|
| 52 |
+
ATOM 42 H ALA A 4 9.084 -0.649 3.329 1.00 0.00 H
|
| 53 |
+
ATOM 43 HA ALA A 4 9.380 -3.405 4.382 1.00 0.00 H
|
| 54 |
+
ATOM 44 1HB ALA A 4 9.931 -2.288 6.524 1.00 0.00 H
|
| 55 |
+
ATOM 45 2HB ALA A 4 10.974 -1.720 5.197 1.00 0.00 H
|
| 56 |
+
ATOM 46 3HB ALA A 4 9.628 -0.707 5.768 1.00 0.00 H
|
| 57 |
+
ATOM 47 N GLU A 5 6.605 -2.362 4.493 1.00 0.00 N
|
| 58 |
+
ATOM 48 CA GLU A 5 5.215 -2.148 4.883 1.00 0.00 C
|
| 59 |
+
ATOM 49 C GLU A 5 4.614 -3.408 5.499 1.00 0.00 C
|
| 60 |
+
ATOM 50 O GLU A 5 3.899 -3.336 6.501 1.00 0.00 O
|
| 61 |
+
ATOM 51 CB GLU A 5 4.381 -1.702 3.679 1.00 0.00 C
|
| 62 |
+
ATOM 52 CG GLU A 5 2.996 -1.189 4.046 1.00 0.00 C
|
| 63 |
+
ATOM 53 CD GLU A 5 2.315 -0.437 2.914 1.00 0.00 C
|
| 64 |
+
ATOM 54 OE1 GLU A 5 1.152 -0.006 3.085 1.00 0.00 O
|
| 65 |
+
ATOM 55 OE2 GLU A 5 2.949 -0.278 1.848 1.00 0.00 O
|
| 66 |
+
ATOM 56 H GLU A 5 6.836 -2.430 3.512 1.00 0.00 H
|
| 67 |
+
ATOM 57 HA GLU A 5 5.185 -1.361 5.638 1.00 0.00 H
|
| 68 |
+
ATOM 58 1HB GLU A 5 4.907 -0.910 3.146 1.00 0.00 H
|
| 69 |
+
ATOM 59 2HB GLU A 5 4.262 -2.538 2.989 1.00 0.00 H
|
| 70 |
+
ATOM 60 1HG GLU A 5 2.370 -2.035 4.329 1.00 0.00 H
|
| 71 |
+
ATOM 61 2HG GLU A 5 3.081 -0.531 4.909 1.00 0.00 H
|
| 72 |
+
ATOM 62 N ALA A 6 4.926 -4.510 5.032 1.00 0.00 N
|
| 73 |
+
ATOM 63 CA ALA A 6 4.248 -5.722 5.486 1.00 0.00 C
|
| 74 |
+
ATOM 64 C ALA A 6 4.567 -6.013 6.950 1.00 0.00 C
|
| 75 |
+
ATOM 65 O ALA A 6 3.665 -6.282 7.746 1.00 0.00 O
|
| 76 |
+
ATOM 66 CB ALA A 6 4.642 -6.911 4.613 1.00 0.00 C
|
| 77 |
+
ATOM 67 H ALA A 6 5.651 -4.584 4.333 1.00 0.00 H
|
| 78 |
+
ATOM 68 HA ALA A 6 3.173 -5.562 5.399 1.00 0.00 H
|
| 79 |
+
ATOM 69 1HB ALA A 6 4.129 -7.806 4.964 1.00 0.00 H
|
| 80 |
+
ATOM 70 2HB ALA A 6 4.360 -6.713 3.579 1.00 0.00 H
|
| 81 |
+
ATOM 71 3HB ALA A 6 5.718 -7.064 4.672 1.00 0.00 H
|
| 82 |
+
ATOM 72 N VAL A 7 5.723 -5.921 7.287 1.00 0.00 N
|
| 83 |
+
ATOM 73 CA VAL A 7 6.155 -6.202 8.652 1.00 0.00 C
|
| 84 |
+
ATOM 74 C VAL A 7 5.666 -5.098 9.587 1.00 0.00 C
|
| 85 |
+
ATOM 75 O VAL A 7 5.183 -5.376 10.687 1.00 0.00 O
|
| 86 |
+
ATOM 76 CB VAL A 7 7.691 -6.337 8.744 1.00 0.00 C
|
| 87 |
+
ATOM 77 CG1 VAL A 7 8.129 -6.545 10.193 1.00 0.00 C
|
| 88 |
+
ATOM 78 CG2 VAL A 7 8.179 -7.487 7.865 1.00 0.00 C
|
| 89 |
+
ATOM 79 H VAL A 7 6.410 -5.641 6.601 1.00 0.00 H
|
| 90 |
+
ATOM 80 HA VAL A 7 5.712 -7.147 8.968 1.00 0.00 H
|
| 91 |
+
ATOM 81 HB VAL A 7 8.149 -5.407 8.406 1.00 0.00 H
|
| 92 |
+
ATOM 82 1HG1 VAL A 7 9.215 -6.637 10.235 1.00 0.00 H
|
| 93 |
+
ATOM 83 2HG1 VAL A 7 7.814 -5.692 10.794 1.00 0.00 H
|
| 94 |
+
ATOM 84 3HG1 VAL A 7 7.673 -7.454 10.584 1.00 0.00 H
|
| 95 |
+
ATOM 85 1HG2 VAL A 7 9.263 -7.568 7.941 1.00 0.00 H
|
| 96 |
+
ATOM 86 2HG2 VAL A 7 7.721 -8.419 8.197 1.00 0.00 H
|
| 97 |
+
ATOM 87 3HG2 VAL A 7 7.901 -7.296 6.828 1.00 0.00 H
|
| 98 |
+
ATOM 88 N ALA A 8 5.691 -3.918 9.140 1.00 0.00 N
|
| 99 |
+
ATOM 89 CA ALA A 8 5.249 -2.772 9.930 1.00 0.00 C
|
| 100 |
+
ATOM 90 C ALA A 8 3.755 -2.856 10.231 1.00 0.00 C
|
| 101 |
+
ATOM 91 O ALA A 8 3.316 -2.516 11.332 1.00 0.00 O
|
| 102 |
+
ATOM 92 CB ALA A 8 5.569 -1.468 9.203 1.00 0.00 C
|
| 103 |
+
ATOM 93 H ALA A 8 6.030 -3.767 8.201 1.00 0.00 H
|
| 104 |
+
ATOM 94 HA ALA A 8 5.786 -2.787 10.879 1.00 0.00 H
|
| 105 |
+
ATOM 95 1HB ALA A 8 5.233 -0.624 9.805 1.00 0.00 H
|
| 106 |
+
ATOM 96 2HB ALA A 8 6.645 -1.395 9.044 1.00 0.00 H
|
| 107 |
+
ATOM 97 3HB ALA A 8 5.058 -1.453 8.241 1.00 0.00 H
|
| 108 |
+
ATOM 98 N ARG A 9 2.989 -3.283 9.352 1.00 0.00 N
|
| 109 |
+
ATOM 99 CA ARG A 9 1.556 -3.455 9.568 1.00 0.00 C
|
| 110 |
+
ATOM 100 C ARG A 9 1.287 -4.440 10.701 1.00 0.00 C
|
| 111 |
+
ATOM 101 O ARG A 9 0.432 -4.194 11.553 1.00 0.00 O
|
| 112 |
+
ATOM 102 CB ARG A 9 0.873 -3.933 8.285 1.00 0.00 C
|
| 113 |
+
ATOM 103 CG ARG A 9 0.484 -2.808 7.338 1.00 0.00 C
|
| 114 |
+
ATOM 104 CD ARG A 9 -0.338 -3.319 6.163 1.00 0.00 C
|
| 115 |
+
ATOM 105 NE ARG A 9 -0.466 -2.310 5.116 1.00 0.00 N
|
| 116 |
+
ATOM 106 CZ ARG A 9 -1.421 -2.295 4.190 1.00 0.00 C
|
| 117 |
+
ATOM 107 NH1 ARG A 9 -2.355 -3.239 4.164 1.00 0.00 N
|
| 118 |
+
ATOM 108 NH2 ARG A 9 -1.444 -1.329 3.283 1.00 0.00 N
|
| 119 |
+
ATOM 109 H ARG A 9 3.383 -3.519 8.452 1.00 0.00 H
|
| 120 |
+
ATOM 110 HA ARG A 9 1.131 -2.492 9.850 1.00 0.00 H
|
| 121 |
+
ATOM 111 1HB ARG A 9 1.537 -4.611 7.751 1.00 0.00 H
|
| 122 |
+
ATOM 112 2HB ARG A 9 -0.029 -4.490 8.539 1.00 0.00 H
|
| 123 |
+
ATOM 113 1HG ARG A 9 -0.110 -2.069 7.876 1.00 0.00 H
|
| 124 |
+
ATOM 114 2HG ARG A 9 1.385 -2.334 6.946 1.00 0.00 H
|
| 125 |
+
ATOM 115 1HD ARG A 9 0.145 -4.197 5.736 1.00 0.00 H
|
| 126 |
+
ATOM 116 2HD ARG A 9 -1.337 -3.586 6.507 1.00 0.00 H
|
| 127 |
+
ATOM 117 HE ARG A 9 0.221 -1.568 5.092 1.00 0.00 H
|
| 128 |
+
ATOM 118 1HH1 ARG A 9 -2.345 -3.979 4.852 1.00 0.00 H
|
| 129 |
+
ATOM 119 2HH1 ARG A 9 -3.075 -3.217 3.456 1.00 0.00 H
|
| 130 |
+
ATOM 120 1HH2 ARG A 9 -0.737 -0.606 3.296 1.00 0.00 H
|
| 131 |
+
ATOM 121 2HH2 ARG A 9 -2.167 -1.315 2.579 1.00 0.00 H
|
| 132 |
+
ATOM 122 N MET A 10 2.063 -5.363 10.501 1.00 0.00 N
|
| 133 |
+
ATOM 123 CA MET A 10 1.889 -6.384 11.531 1.00 0.00 C
|
| 134 |
+
ATOM 124 C MET A 10 2.272 -5.843 12.904 1.00 0.00 C
|
| 135 |
+
ATOM 125 O MET A 10 1.649 -6.190 13.909 1.00 0.00 O
|
| 136 |
+
ATOM 126 CB MET A 10 2.723 -7.624 11.206 1.00 0.00 C
|
| 137 |
+
ATOM 127 CG MET A 10 2.153 -8.913 11.776 1.00 0.00 C
|
| 138 |
+
ATOM 128 SD MET A 10 3.285 -10.340 11.556 1.00 0.00 S
|
| 139 |
+
ATOM 129 CE MET A 10 3.794 -10.082 9.833 1.00 0.00 C
|
| 140 |
+
ATOM 130 H MET A 10 2.754 -5.506 9.778 1.00 0.00 H
|
| 141 |
+
ATOM 131 HA MET A 10 0.838 -6.670 11.560 1.00 0.00 H
|
| 142 |
+
ATOM 132 1HB MET A 10 2.802 -7.736 10.126 1.00 0.00 H
|
| 143 |
+
ATOM 133 2HB MET A 10 3.733 -7.496 11.597 1.00 0.00 H
|
| 144 |
+
ATOM 134 1HG MET A 10 1.959 -8.786 12.841 1.00 0.00 H
|
| 145 |
+
ATOM 135 2HG MET A 10 1.208 -9.142 11.283 1.00 0.00 H
|
| 146 |
+
ATOM 136 1HE MET A 10 4.489 -10.868 9.537 1.00 0.00 H
|
| 147 |
+
ATOM 137 2HE MET A 10 2.916 -10.110 9.186 1.00 0.00 H
|
| 148 |
+
ATOM 138 3HE MET A 10 4.283 -9.112 9.739 1.00 0.00 H
|
| 149 |
+
ATOM 139 N LEU A 11 3.143 -4.907 12.982 1.00 0.00 N
|
| 150 |
+
ATOM 140 CA LEU A 11 3.639 -4.376 14.246 1.00 0.00 C
|
| 151 |
+
ATOM 141 C LEU A 11 2.972 -3.045 14.576 1.00 0.00 C
|
| 152 |
+
ATOM 142 O LEU A 11 3.127 -2.525 15.684 1.00 0.00 O
|
| 153 |
+
ATOM 143 CB LEU A 11 5.159 -4.198 14.194 1.00 0.00 C
|
| 154 |
+
ATOM 144 CG LEU A 11 5.987 -5.478 14.062 1.00 0.00 C
|
| 155 |
+
ATOM 145 CD1 LEU A 11 7.460 -5.138 13.865 1.00 0.00 C
|
| 156 |
+
ATOM 146 CD2 LEU A 11 5.797 -6.366 15.287 1.00 0.00 C
|
| 157 |
+
ATOM 147 H LEU A 11 3.496 -4.526 12.116 1.00 0.00 H
|
| 158 |
+
ATOM 148 HA LEU A 11 3.399 -5.085 15.037 1.00 0.00 H
|
| 159 |
+
ATOM 149 1HB LEU A 11 5.405 -3.562 13.345 1.00 0.00 H
|
| 160 |
+
ATOM 150 2HB LEU A 11 5.481 -3.694 15.105 1.00 0.00 H
|
| 161 |
+
ATOM 151 HG LEU A 11 5.670 -6.027 13.175 1.00 0.00 H
|
| 162 |
+
ATOM 152 1HD1 LEU A 11 8.037 -6.058 13.772 1.00 0.00 H
|
| 163 |
+
ATOM 153 2HD1 LEU A 11 7.578 -4.544 12.959 1.00 0.00 H
|
| 164 |
+
ATOM 154 3HD1 LEU A 11 7.820 -4.569 14.722 1.00 0.00 H
|
| 165 |
+
ATOM 155 1HD2 LEU A 11 6.393 -7.272 15.175 1.00 0.00 H
|
| 166 |
+
ATOM 156 2HD2 LEU A 11 6.118 -5.828 16.180 1.00 0.00 H
|
| 167 |
+
ATOM 157 3HD2 LEU A 11 4.745 -6.633 15.383 1.00 0.00 H
|
| 168 |
+
ATOM 158 N GLY A 12 2.302 -2.343 13.693 1.00 0.00 N
|
| 169 |
+
ATOM 159 CA GLY A 12 1.667 -1.049 13.885 1.00 0.00 C
|
| 170 |
+
ATOM 160 C GLY A 12 2.646 0.110 13.839 1.00 0.00 C
|
| 171 |
+
ATOM 161 O GLY A 12 2.509 1.075 14.593 1.00 0.00 O
|
| 172 |
+
ATOM 162 H GLY A 12 2.245 -2.790 12.789 1.00 0.00 H
|
| 173 |
+
ATOM 163 1HA GLY A 12 0.910 -0.897 13.115 1.00 0.00 H
|
| 174 |
+
ATOM 164 2HA GLY A 12 1.155 -1.034 14.846 1.00 0.00 H
|
| 175 |
+
ATOM 165 N LEU A 13 3.657 -0.016 13.048 1.00 0.00 N
|
| 176 |
+
ATOM 166 CA LEU A 13 4.674 1.020 12.906 1.00 0.00 C
|
| 177 |
+
ATOM 167 C LEU A 13 4.550 1.723 11.558 1.00 0.00 C
|
| 178 |
+
ATOM 168 O LEU A 13 4.075 1.131 10.586 1.00 0.00 O
|
| 179 |
+
ATOM 169 CB LEU A 13 6.075 0.421 13.055 1.00 0.00 C
|
| 180 |
+
ATOM 170 CG LEU A 13 6.381 -0.263 14.388 1.00 0.00 C
|
| 181 |
+
ATOM 171 CD1 LEU A 13 7.716 -0.998 14.313 1.00 0.00 C
|
| 182 |
+
ATOM 172 CD2 LEU A 13 6.390 0.756 15.523 1.00 0.00 C
|
| 183 |
+
ATOM 173 H LEU A 13 3.742 -0.866 12.509 1.00 0.00 H
|
| 184 |
+
ATOM 174 HA LEU A 13 4.526 1.759 13.692 1.00 0.00 H
|
| 185 |
+
ATOM 175 1HB LEU A 13 6.222 -0.318 12.269 1.00 0.00 H
|
| 186 |
+
ATOM 176 2HB LEU A 13 6.809 1.216 12.921 1.00 0.00 H
|
| 187 |
+
ATOM 177 HG LEU A 13 5.619 -1.015 14.594 1.00 0.00 H
|
| 188 |
+
ATOM 178 1HD1 LEU A 13 7.920 -1.480 15.269 1.00 0.00 H
|
| 189 |
+
ATOM 179 2HD1 LEU A 13 7.672 -1.754 13.529 1.00 0.00 H
|
| 190 |
+
ATOM 180 3HD1 LEU A 13 8.510 -0.287 14.088 1.00 0.00 H
|
| 191 |
+
ATOM 181 1HD2 LEU A 13 6.609 0.251 16.464 1.00 0.00 H
|
| 192 |
+
ATOM 182 2HD2 LEU A 13 7.154 1.509 15.330 1.00 0.00 H
|
| 193 |
+
ATOM 183 3HD2 LEU A 13 5.414 1.237 15.588 1.00 0.00 H
|
| 194 |
+
ATOM 184 N ARG A 14 4.995 3.131 11.504 1.00 0.00 N
|
| 195 |
+
ATOM 185 CA ARG A 14 5.073 3.880 10.254 1.00 0.00 C
|
| 196 |
+
ATOM 186 C ARG A 14 6.428 3.685 9.582 1.00 0.00 C
|
| 197 |
+
ATOM 187 O ARG A 14 7.471 3.800 10.230 1.00 0.00 O
|
| 198 |
+
ATOM 188 CB ARG A 14 4.821 5.369 10.503 1.00 0.00 C
|
| 199 |
+
ATOM 189 CG ARG A 14 3.424 5.680 11.016 1.00 0.00 C
|
| 200 |
+
ATOM 190 CD ARG A 14 3.140 7.175 11.006 1.00 0.00 C
|
| 201 |
+
ATOM 191 NE ARG A 14 1.831 7.479 11.578 1.00 0.00 N
|
| 202 |
+
ATOM 192 CZ ARG A 14 1.397 8.702 11.870 1.00 0.00 C
|
| 203 |
+
ATOM 193 NH1 ARG A 14 2.162 9.764 11.649 1.00 0.00 N
|
| 204 |
+
ATOM 194 NH2 ARG A 14 0.188 8.864 12.388 1.00 0.00 N
|
| 205 |
+
ATOM 195 H ARG A 14 5.254 3.587 12.368 1.00 0.00 H
|
| 206 |
+
ATOM 196 HA ARG A 14 4.304 3.505 9.578 1.00 0.00 H
|
| 207 |
+
ATOM 197 1HB ARG A 14 5.540 5.743 11.230 1.00 0.00 H
|
| 208 |
+
ATOM 198 2HB ARG A 14 4.974 5.924 9.577 1.00 0.00 H
|
| 209 |
+
ATOM 199 1HG ARG A 14 2.686 5.187 10.383 1.00 0.00 H
|
| 210 |
+
ATOM 200 2HG ARG A 14 3.324 5.319 12.040 1.00 0.00 H
|
| 211 |
+
ATOM 201 1HD ARG A 14 3.899 7.693 11.591 1.00 0.00 H
|
| 212 |
+
ATOM 202 2HD ARG A 14 3.160 7.542 9.981 1.00 0.00 H
|
| 213 |
+
ATOM 203 HE ARG A 14 1.209 6.704 11.766 1.00 0.00 H
|
| 214 |
+
ATOM 204 1HH1 ARG A 14 3.085 9.648 11.255 1.00 0.00 H
|
| 215 |
+
ATOM 205 2HH1 ARG A 14 1.821 10.687 11.875 1.00 0.00 H
|
| 216 |
+
ATOM 206 1HH2 ARG A 14 -0.400 8.060 12.560 1.00 0.00 H
|
| 217 |
+
ATOM 207 2HH2 ARG A 14 -0.145 9.790 12.611 1.00 0.00 H
|
| 218 |
+
ATOM 208 N VAL A 15 6.344 3.312 8.281 1.00 0.00 N
|
| 219 |
+
ATOM 209 CA VAL A 15 7.597 3.021 7.593 1.00 0.00 C
|
| 220 |
+
ATOM 210 C VAL A 15 7.454 3.330 6.104 1.00 0.00 C
|
| 221 |
+
ATOM 211 O VAL A 15 6.398 3.772 5.650 1.00 0.00 O
|
| 222 |
+
ATOM 212 CB VAL A 15 8.027 1.551 7.793 1.00 0.00 C
|
| 223 |
+
ATOM 213 CG1 VAL A 15 8.247 1.250 9.275 1.00 0.00 C
|
| 224 |
+
ATOM 214 CG2 VAL A 15 6.982 0.605 7.203 1.00 0.00 C
|
| 225 |
+
ATOM 215 H VAL A 15 5.474 3.227 7.775 1.00 0.00 H
|
| 226 |
+
ATOM 216 HA VAL A 15 8.376 3.662 8.008 1.00 0.00 H
|
| 227 |
+
ATOM 217 HB VAL A 15 8.982 1.390 7.292 1.00 0.00 H
|
| 228 |
+
ATOM 218 1HG1 VAL A 15 8.550 0.209 9.394 1.00 0.00 H
|
| 229 |
+
ATOM 219 2HG1 VAL A 15 9.028 1.901 9.666 1.00 0.00 H
|
| 230 |
+
ATOM 220 3HG1 VAL A 15 7.321 1.422 9.823 1.00 0.00 H
|
| 231 |
+
ATOM 221 1HG2 VAL A 15 7.300 -0.427 7.351 1.00 0.00 H
|
| 232 |
+
ATOM 222 2HG2 VAL A 15 6.025 0.765 7.700 1.00 0.00 H
|
| 233 |
+
ATOM 223 3HG2 VAL A 15 6.875 0.801 6.136 1.00 0.00 H
|
| 234 |
+
TER
|
| 235 |
+
score 7.912
|
| 236 |
+
silent_score 7.912
|
| 237 |
+
time 0
|
| 238 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_102_77_0001.pdb
ADDED
|
@@ -0,0 +1,237 @@
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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 ALA A 1 C GLN A 15 1.38
|
| 11 |
+
ATOM 1 N ALA A 1 0.637 -10.683 2.917 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ALA A 1 0.173 -9.483 3.610 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ALA A 1 1.346 -8.592 4.009 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ALA A 1 2.263 -9.031 4.703 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ALA A 1 -0.646 -9.862 4.841 1.00 0.00 C
|
| 16 |
+
ATOM 6 H ALA A 1 0.300 -11.586 3.218 1.00 0.00 H
|
| 17 |
+
ATOM 7 HA ALA A 1 -0.461 -8.920 2.925 1.00 0.00 H
|
| 18 |
+
ATOM 8 1HB ALA A 1 -0.984 -8.957 5.346 1.00 0.00 H
|
| 19 |
+
ATOM 9 2HB ALA A 1 -1.510 -10.452 4.536 1.00 0.00 H
|
| 20 |
+
ATOM 10 3HB ALA A 1 -0.030 -10.448 5.521 1.00 0.00 H
|
| 21 |
+
ATOM 11 N PRO A 2 1.270 -7.323 3.536 1.00 0.00 N
|
| 22 |
+
ATOM 12 CA PRO A 2 2.377 -6.460 3.955 1.00 0.00 C
|
| 23 |
+
ATOM 13 C PRO A 2 2.344 -6.142 5.448 1.00 0.00 C
|
| 24 |
+
ATOM 14 O PRO A 2 1.287 -6.228 6.079 1.00 0.00 O
|
| 25 |
+
ATOM 15 CB PRO A 2 2.170 -5.192 3.123 1.00 0.00 C
|
| 26 |
+
ATOM 16 CG PRO A 2 0.706 -5.167 2.822 1.00 0.00 C
|
| 27 |
+
ATOM 17 CD PRO A 2 0.205 -6.582 2.773 1.00 0.00 C
|
| 28 |
+
ATOM 18 HA PRO A 2 3.331 -6.945 3.699 1.00 0.00 H
|
| 29 |
+
ATOM 19 1HB PRO A 2 2.498 -4.310 3.693 1.00 0.00 H
|
| 30 |
+
ATOM 20 2HB PRO A 2 2.787 -5.234 2.213 1.00 0.00 H
|
| 31 |
+
ATOM 21 1HG PRO A 2 0.170 -4.594 3.592 1.00 0.00 H
|
| 32 |
+
ATOM 22 2HG PRO A 2 0.524 -4.659 1.863 1.00 0.00 H
|
| 33 |
+
ATOM 23 1HD PRO A 2 -0.776 -6.642 3.268 1.00 0.00 H
|
| 34 |
+
ATOM 24 2HD PRO A 2 0.132 -6.910 1.725 1.00 0.00 H
|
| 35 |
+
ATOM 25 N LYS A 3 3.379 -6.139 6.036 1.00 0.00 N
|
| 36 |
+
ATOM 26 CA LYS A 3 3.535 -5.627 7.394 1.00 0.00 C
|
| 37 |
+
ATOM 27 C LYS A 3 3.199 -4.140 7.463 1.00 0.00 C
|
| 38 |
+
ATOM 28 O LYS A 3 3.236 -3.442 6.448 1.00 0.00 O
|
| 39 |
+
ATOM 29 CB LYS A 3 4.960 -5.865 7.897 1.00 0.00 C
|
| 40 |
+
ATOM 30 CG LYS A 3 5.349 -7.334 7.980 1.00 0.00 C
|
| 41 |
+
ATOM 31 CD LYS A 3 6.791 -7.505 8.439 1.00 0.00 C
|
| 42 |
+
ATOM 32 CE LYS A 3 7.171 -8.975 8.556 1.00 0.00 C
|
| 43 |
+
ATOM 33 NZ LYS A 3 8.647 -9.157 8.695 1.00 0.00 N
|
| 44 |
+
ATOM 34 H LYS A 3 4.185 -6.514 5.556 1.00 0.00 H
|
| 45 |
+
ATOM 35 HA LYS A 3 2.842 -6.160 8.046 1.00 0.00 H
|
| 46 |
+
ATOM 36 1HB LYS A 3 5.668 -5.364 7.236 1.00 0.00 H
|
| 47 |
+
ATOM 37 2HB LYS A 3 5.073 -5.428 8.889 1.00 0.00 H
|
| 48 |
+
ATOM 38 1HG LYS A 3 4.692 -7.846 8.684 1.00 0.00 H
|
| 49 |
+
ATOM 39 2HG LYS A 3 5.233 -7.797 7.000 1.00 0.00 H
|
| 50 |
+
ATOM 40 1HD LYS A 3 7.460 -7.023 7.725 1.00 0.00 H
|
| 51 |
+
ATOM 41 2HD LYS A 3 6.922 -7.030 9.411 1.00 0.00 H
|
| 52 |
+
ATOM 42 1HE LYS A 3 6.679 -9.410 9.425 1.00 0.00 H
|
| 53 |
+
ATOM 43 2HE LYS A 3 6.833 -9.510 7.669 1.00 0.00 H
|
| 54 |
+
ATOM 44 1HZ LYS A 3 8.860 -10.142 8.769 1.00 0.00 H
|
| 55 |
+
ATOM 45 2HZ LYS A 3 9.112 -8.772 7.884 1.00 0.00 H
|
| 56 |
+
ATOM 46 3HZ LYS A 3 8.969 -8.680 9.525 1.00 0.00 H
|
| 57 |
+
ATOM 47 N PRO A 4 2.765 -3.755 8.658 1.00 0.00 N
|
| 58 |
+
ATOM 48 CA PRO A 4 2.435 -2.336 8.811 1.00 0.00 C
|
| 59 |
+
ATOM 49 C PRO A 4 3.622 -1.419 8.524 1.00 0.00 C
|
| 60 |
+
ATOM 50 O PRO A 4 4.735 -1.680 8.989 1.00 0.00 O
|
| 61 |
+
ATOM 51 CB PRO A 4 2.004 -2.230 10.276 1.00 0.00 C
|
| 62 |
+
ATOM 52 CG PRO A 4 1.545 -3.605 10.640 1.00 0.00 C
|
| 63 |
+
ATOM 53 CD PRO A 4 2.373 -4.601 9.880 1.00 0.00 C
|
| 64 |
+
ATOM 54 HA PRO A 4 1.602 -2.084 8.139 1.00 0.00 H
|
| 65 |
+
ATOM 55 1HB PRO A 4 2.849 -1.891 10.893 1.00 0.00 H
|
| 66 |
+
ATOM 56 2HB PRO A 4 1.208 -1.478 10.380 1.00 0.00 H
|
| 67 |
+
ATOM 57 1HG PRO A 4 1.646 -3.765 11.724 1.00 0.00 H
|
| 68 |
+
ATOM 58 2HG PRO A 4 0.478 -3.725 10.400 1.00 0.00 H
|
| 69 |
+
ATOM 59 1HD PRO A 4 3.238 -4.901 10.490 1.00 0.00 H
|
| 70 |
+
ATOM 60 2HD PRO A 4 1.755 -5.475 9.627 1.00 0.00 H
|
| 71 |
+
ATOM 61 N GLY A 5 3.402 -0.376 7.567 1.00 0.00 N
|
| 72 |
+
ATOM 62 CA GLY A 5 4.440 0.589 7.241 1.00 0.00 C
|
| 73 |
+
ATOM 63 C GLY A 5 5.235 0.216 6.004 1.00 0.00 C
|
| 74 |
+
ATOM 64 O GLY A 5 6.093 0.980 5.558 1.00 0.00 O
|
| 75 |
+
ATOM 65 H GLY A 5 2.505 -0.308 7.107 1.00 0.00 H
|
| 76 |
+
ATOM 66 1HA GLY A 5 3.989 1.569 7.084 1.00 0.00 H
|
| 77 |
+
ATOM 67 2HA GLY A 5 5.127 0.683 8.082 1.00 0.00 H
|
| 78 |
+
ATOM 68 N GLN A 6 5.034 -0.914 5.485 1.00 0.00 N
|
| 79 |
+
ATOM 69 CA GLN A 6 5.669 -1.430 4.276 1.00 0.00 C
|
| 80 |
+
ATOM 70 C GLN A 6 4.761 -1.260 3.062 1.00 0.00 C
|
| 81 |
+
ATOM 71 O GLN A 6 3.535 -1.314 3.184 1.00 0.00 O
|
| 82 |
+
ATOM 72 CB GLN A 6 6.042 -2.903 4.451 1.00 0.00 C
|
| 83 |
+
ATOM 73 CG GLN A 6 7.457 -3.237 3.999 1.00 0.00 C
|
| 84 |
+
ATOM 74 CD GLN A 6 7.711 -4.731 3.922 1.00 0.00 C
|
| 85 |
+
ATOM 75 OE1 GLN A 6 6.964 -5.531 4.495 1.00 0.00 O
|
| 86 |
+
ATOM 76 NE2 GLN A 6 8.766 -5.117 3.214 1.00 0.00 N
|
| 87 |
+
ATOM 77 H GLN A 6 4.366 -1.492 5.975 1.00 0.00 H
|
| 88 |
+
ATOM 78 HA GLN A 6 6.580 -0.860 4.094 1.00 0.00 H
|
| 89 |
+
ATOM 79 1HB GLN A 6 5.946 -3.180 5.501 1.00 0.00 H
|
| 90 |
+
ATOM 80 2HB GLN A 6 5.349 -3.524 3.884 1.00 0.00 H
|
| 91 |
+
ATOM 81 1HG GLN A 6 7.620 -2.814 3.008 1.00 0.00 H
|
| 92 |
+
ATOM 82 2HG GLN A 6 8.165 -2.809 4.709 1.00 0.00 H
|
| 93 |
+
ATOM 83 1HE2 GLN A 6 8.983 -6.090 3.128 1.00 0.00 H
|
| 94 |
+
ATOM 84 2HE2 GLN A 6 9.345 -4.435 2.766 1.00 0.00 H
|
| 95 |
+
ATOM 85 N PRO A 7 5.306 -0.930 2.064 1.00 0.00 N
|
| 96 |
+
ATOM 86 CA PRO A 7 4.503 -0.911 0.839 1.00 0.00 C
|
| 97 |
+
ATOM 87 C PRO A 7 3.880 -2.269 0.520 1.00 0.00 C
|
| 98 |
+
ATOM 88 O PRO A 7 4.281 -3.285 1.093 1.00 0.00 O
|
| 99 |
+
ATOM 89 CB PRO A 7 5.513 -0.507 -0.239 1.00 0.00 C
|
| 100 |
+
ATOM 90 CG PRO A 7 6.847 -0.849 0.341 1.00 0.00 C
|
| 101 |
+
ATOM 91 CD PRO A 7 6.722 -0.884 1.838 1.00 0.00 C
|
| 102 |
+
ATOM 92 HA PRO A 7 3.711 -0.153 0.937 1.00 0.00 H
|
| 103 |
+
ATOM 93 1HB PRO A 7 5.306 -1.052 -1.172 1.00 0.00 H
|
| 104 |
+
ATOM 94 2HB PRO A 7 5.414 0.565 -0.465 1.00 0.00 H
|
| 105 |
+
ATOM 95 1HG PRO A 7 7.189 -1.822 -0.041 1.00 0.00 H
|
| 106 |
+
ATOM 96 2HG PRO A 7 7.597 -0.105 0.033 1.00 0.00 H
|
| 107 |
+
ATOM 97 1HD PRO A 7 7.219 -1.785 2.227 1.00 0.00 H
|
| 108 |
+
ATOM 98 2HD PRO A 7 7.174 0.023 2.266 1.00 0.00 H
|
| 109 |
+
ATOM 99 N PRO A 8 2.797 -2.214 -0.287 1.00 0.00 N
|
| 110 |
+
ATOM 100 CA PRO A 8 2.112 -3.453 -0.662 1.00 0.00 C
|
| 111 |
+
ATOM 101 C PRO A 8 3.049 -4.476 -1.300 1.00 0.00 C
|
| 112 |
+
ATOM 102 O PRO A 8 4.009 -4.101 -1.977 1.00 0.00 O
|
| 113 |
+
ATOM 103 CB PRO A 8 1.055 -2.981 -1.665 1.00 0.00 C
|
| 114 |
+
ATOM 104 CG PRO A 8 1.465 -1.590 -2.026 1.00 0.00 C
|
| 115 |
+
ATOM 105 CD PRO A 8 2.471 -1.112 -1.019 1.00 0.00 C
|
| 116 |
+
ATOM 106 HA PRO A 8 1.638 -3.889 0.230 1.00 0.00 H
|
| 117 |
+
ATOM 107 1HB PRO A 8 1.035 -3.654 -2.535 1.00 0.00 H
|
| 118 |
+
ATOM 108 2HB PRO A 8 0.056 -3.020 -1.206 1.00 0.00 H
|
| 119 |
+
ATOM 109 1HG PRO A 8 1.894 -1.571 -3.039 1.00 0.00 H
|
| 120 |
+
ATOM 110 2HG PRO A 8 0.587 -0.927 -2.040 1.00 0.00 H
|
| 121 |
+
ATOM 111 1HD PRO A 8 3.355 -0.718 -1.542 1.00 0.00 H
|
| 122 |
+
ATOM 112 2HD PRO A 8 2.016 -0.336 -0.386 1.00 0.00 H
|
| 123 |
+
ATOM 113 N PRO A 9 2.821 -5.802 -0.840 1.00 0.00 N
|
| 124 |
+
ATOM 114 CA PRO A 9 3.719 -6.800 -1.424 1.00 0.00 C
|
| 125 |
+
ATOM 115 C PRO A 9 3.443 -7.049 -2.905 1.00 0.00 C
|
| 126 |
+
ATOM 116 O PRO A 9 2.447 -6.557 -3.442 1.00 0.00 O
|
| 127 |
+
ATOM 117 CB PRO A 9 3.435 -8.057 -0.597 1.00 0.00 C
|
| 128 |
+
ATOM 118 CG PRO A 9 2.024 -7.896 -0.130 1.00 0.00 C
|
| 129 |
+
ATOM 119 CD PRO A 9 1.739 -6.431 0.031 1.00 0.00 C
|
| 130 |
+
ATOM 120 HA PRO A 9 4.760 -6.471 -1.291 1.00 0.00 H
|
| 131 |
+
ATOM 121 1HB PRO A 9 3.574 -8.955 -1.217 1.00 0.00 H
|
| 132 |
+
ATOM 122 2HB PRO A 9 4.149 -8.128 0.236 1.00 0.00 H
|
| 133 |
+
ATOM 123 1HG PRO A 9 1.330 -8.347 -0.855 1.00 0.00 H
|
| 134 |
+
ATOM 124 2HG PRO A 9 1.877 -8.425 0.823 1.00 0.00 H
|
| 135 |
+
ATOM 125 1HD PRO A 9 0.727 -6.211 -0.339 1.00 0.00 H
|
| 136 |
+
ATOM 126 2HD PRO A 9 1.834 -6.153 1.091 1.00 0.00 H
|
| 137 |
+
ATOM 127 N ASP A 10 4.353 -7.482 -3.659 1.00 0.00 N
|
| 138 |
+
ATOM 128 CA ASP A 10 4.303 -7.829 -5.075 1.00 0.00 C
|
| 139 |
+
ATOM 129 C ASP A 10 3.161 -8.802 -5.363 1.00 0.00 C
|
| 140 |
+
ATOM 130 O ASP A 10 2.828 -9.641 -4.524 1.00 0.00 O
|
| 141 |
+
ATOM 131 CB ASP A 10 5.634 -8.434 -5.528 1.00 0.00 C
|
| 142 |
+
ATOM 132 CG ASP A 10 6.758 -7.414 -5.586 1.00 0.00 C
|
| 143 |
+
ATOM 133 OD1 ASP A 10 6.674 -6.458 -6.386 1.00 0.00 O
|
| 144 |
+
ATOM 134 OD2 ASP A 10 7.739 -7.571 -4.826 1.00 0.00 O
|
| 145 |
+
ATOM 135 H ASP A 10 5.224 -7.585 -3.158 1.00 0.00 H
|
| 146 |
+
ATOM 136 HA ASP A 10 4.122 -6.919 -5.648 1.00 0.00 H
|
| 147 |
+
ATOM 137 1HB ASP A 10 5.923 -9.232 -4.844 1.00 0.00 H
|
| 148 |
+
ATOM 138 2HB ASP A 10 5.514 -8.878 -6.517 1.00 0.00 H
|
| 149 |
+
ATOM 139 N PRO A 11 2.235 -8.594 -6.536 1.00 0.00 N
|
| 150 |
+
ATOM 140 CA PRO A 11 1.028 -9.343 -6.891 1.00 0.00 C
|
| 151 |
+
ATOM 141 C PRO A 11 1.274 -10.847 -6.987 1.00 0.00 C
|
| 152 |
+
ATOM 142 O PRO A 11 0.380 -11.643 -6.691 1.00 0.00 O
|
| 153 |
+
ATOM 143 CB PRO A 11 0.641 -8.765 -8.254 1.00 0.00 C
|
| 154 |
+
ATOM 144 CG PRO A 11 1.845 -7.999 -8.700 1.00 0.00 C
|
| 155 |
+
ATOM 145 CD PRO A 11 2.698 -7.710 -7.498 1.00 0.00 C
|
| 156 |
+
ATOM 146 HA PRO A 11 0.245 -9.142 -6.145 1.00 0.00 H
|
| 157 |
+
ATOM 147 1HB PRO A 11 0.378 -9.578 -8.947 1.00 0.00 H
|
| 158 |
+
ATOM 148 2HB PRO A 11 -0.250 -8.128 -8.153 1.00 0.00 H
|
| 159 |
+
ATOM 149 1HG PRO A 11 2.410 -8.579 -9.445 1.00 0.00 H
|
| 160 |
+
ATOM 150 2HG PRO A 11 1.539 -7.063 -9.191 1.00 0.00 H
|
| 161 |
+
ATOM 151 1HD PRO A 11 3.753 -7.903 -7.742 1.00 0.00 H
|
| 162 |
+
ATOM 152 2HD PRO A 11 2.556 -6.664 -7.190 1.00 0.00 H
|
| 163 |
+
ATOM 153 N GLU A 12 2.410 -11.209 -7.349 1.00 0.00 N
|
| 164 |
+
ATOM 154 CA GLU A 12 2.712 -12.629 -7.507 1.00 0.00 C
|
| 165 |
+
ATOM 155 C GLU A 12 3.018 -13.281 -6.162 1.00 0.00 C
|
| 166 |
+
ATOM 156 O GLU A 12 2.737 -14.464 -5.961 1.00 0.00 O
|
| 167 |
+
ATOM 157 CB GLU A 12 3.888 -12.826 -8.467 1.00 0.00 C
|
| 168 |
+
ATOM 158 CG GLU A 12 4.109 -14.274 -8.879 1.00 0.00 C
|
| 169 |
+
ATOM 159 CD GLU A 12 5.262 -14.450 -9.855 1.00 0.00 C
|
| 170 |
+
ATOM 160 OE1 GLU A 12 6.411 -14.660 -9.405 1.00 0.00 O
|
| 171 |
+
ATOM 161 OE2 GLU A 12 5.014 -14.378 -11.079 1.00 0.00 O
|
| 172 |
+
ATOM 162 H GLU A 12 3.132 -10.529 -7.537 1.00 0.00 H
|
| 173 |
+
ATOM 163 HA GLU A 12 1.835 -13.125 -7.925 1.00 0.00 H
|
| 174 |
+
ATOM 164 1HB GLU A 12 3.724 -12.237 -9.369 1.00 0.00 H
|
| 175 |
+
ATOM 165 2HB GLU A 12 4.803 -12.462 -8.001 1.00 0.00 H
|
| 176 |
+
ATOM 166 1HG GLU A 12 4.312 -14.867 -7.988 1.00 0.00 H
|
| 177 |
+
ATOM 167 2HG GLU A 12 3.196 -14.654 -9.335 1.00 0.00 H
|
| 178 |
+
ATOM 168 N ASN A 13 3.425 -12.366 -5.068 1.00 0.00 N
|
| 179 |
+
ATOM 169 CA ASN A 13 3.764 -12.874 -3.743 1.00 0.00 C
|
| 180 |
+
ATOM 170 C ASN A 13 2.898 -12.238 -2.659 1.00 0.00 C
|
| 181 |
+
ATOM 171 O ASN A 13 3.396 -11.475 -1.829 1.00 0.00 O
|
| 182 |
+
ATOM 172 CB ASN A 13 5.247 -12.642 -3.442 1.00 0.00 C
|
| 183 |
+
ATOM 173 CG ASN A 13 6.159 -13.327 -4.440 1.00 0.00 C
|
| 184 |
+
ATOM 174 OD1 ASN A 13 6.091 -14.544 -4.629 1.00 0.00 O
|
| 185 |
+
ATOM 175 ND2 ASN A 13 7.019 -12.549 -5.088 1.00 0.00 N
|
| 186 |
+
ATOM 176 H ASN A 13 3.469 -11.372 -5.240 1.00 0.00 H
|
| 187 |
+
ATOM 177 HA ASN A 13 3.568 -13.947 -3.723 1.00 0.00 H
|
| 188 |
+
ATOM 178 1HB ASN A 13 5.457 -11.572 -3.451 1.00 0.00 H
|
| 189 |
+
ATOM 179 2HB ASN A 13 5.478 -13.013 -2.443 1.00 0.00 H
|
| 190 |
+
ATOM 180 1HD2 ASN A 13 7.646 -12.946 -5.759 1.00 0.00 H
|
| 191 |
+
ATOM 181 2HD2 ASN A 13 7.040 -11.567 -4.905 1.00 0.00 H
|
| 192 |
+
ATOM 182 N ARG A 14 1.785 -11.932 -3.050 1.00 0.00 N
|
| 193 |
+
ATOM 183 CA ARG A 14 0.856 -11.144 -2.245 1.00 0.00 C
|
| 194 |
+
ATOM 184 C ARG A 14 0.865 -11.605 -0.792 1.00 0.00 C
|
| 195 |
+
ATOM 185 O ARG A 14 -0.194 -11.799 -0.190 1.00 0.00 O
|
| 196 |
+
ATOM 186 CB ARG A 14 -0.561 -11.236 -2.816 1.00 0.00 C
|
| 197 |
+
ATOM 187 CG ARG A 14 -0.700 -10.660 -4.216 1.00 0.00 C
|
| 198 |
+
ATOM 188 CD ARG A 14 -2.158 -10.548 -4.638 1.00 0.00 C
|
| 199 |
+
ATOM 189 NE ARG A 14 -2.288 -10.044 -6.002 1.00 0.00 N
|
| 200 |
+
ATOM 190 CZ ARG A 14 -3.182 -9.141 -6.395 1.00 0.00 C
|
| 201 |
+
ATOM 191 NH1 ARG A 14 -4.047 -8.622 -5.531 1.00 0.00 N
|
| 202 |
+
ATOM 192 NH2 ARG A 14 -3.212 -8.753 -7.661 1.00 0.00 N
|
| 203 |
+
ATOM 193 H ARG A 14 1.501 -12.240 -3.969 1.00 0.00 H
|
| 204 |
+
ATOM 194 HA ARG A 14 1.174 -10.101 -2.270 1.00 0.00 H
|
| 205 |
+
ATOM 195 1HB ARG A 14 -0.874 -12.279 -2.846 1.00 0.00 H
|
| 206 |
+
ATOM 196 2HB ARG A 14 -1.252 -10.706 -2.161 1.00 0.00 H
|
| 207 |
+
ATOM 197 1HG ARG A 14 -0.258 -9.664 -4.245 1.00 0.00 H
|
| 208 |
+
ATOM 198 2HG ARG A 14 -0.186 -11.306 -4.928 1.00 0.00 H
|
| 209 |
+
ATOM 199 1HD ARG A 14 -2.627 -11.530 -4.589 1.00 0.00 H
|
| 210 |
+
ATOM 200 2HD ARG A 14 -2.679 -9.864 -3.969 1.00 0.00 H
|
| 211 |
+
ATOM 201 HE ARG A 14 -1.653 -10.407 -6.700 1.00 0.00 H
|
| 212 |
+
ATOM 202 1HH1 ARG A 14 -4.030 -8.912 -4.564 1.00 0.00 H
|
| 213 |
+
ATOM 203 2HH1 ARG A 14 -4.721 -7.937 -5.841 1.00 0.00 H
|
| 214 |
+
ATOM 204 1HH2 ARG A 14 -2.557 -9.143 -8.325 1.00 0.00 H
|
| 215 |
+
ATOM 205 2HH2 ARG A 14 -3.889 -8.068 -7.963 1.00 0.00 H
|
| 216 |
+
ATOM 206 N GLN A 15 1.884 -11.986 -0.227 1.00 0.00 N
|
| 217 |
+
ATOM 207 CA GLN A 15 1.895 -12.066 1.229 1.00 0.00 C
|
| 218 |
+
ATOM 208 C GLN A 15 1.517 -10.727 1.856 1.00 0.00 C
|
| 219 |
+
ATOM 209 O GLN A 15 1.989 -9.674 1.427 1.00 0.00 O
|
| 220 |
+
ATOM 210 CB GLN A 15 3.269 -12.512 1.733 1.00 0.00 C
|
| 221 |
+
ATOM 211 CG GLN A 15 3.672 -13.904 1.267 1.00 0.00 C
|
| 222 |
+
ATOM 212 CD GLN A 15 4.983 -14.370 1.873 1.00 0.00 C
|
| 223 |
+
ATOM 213 OE1 GLN A 15 5.169 -14.324 3.093 1.00 0.00 O
|
| 224 |
+
ATOM 214 NE2 GLN A 15 5.901 -14.820 1.025 1.00 0.00 N
|
| 225 |
+
ATOM 215 H GLN A 15 2.714 -12.245 -0.740 1.00 0.00 H
|
| 226 |
+
ATOM 216 HA GLN A 15 1.155 -12.803 1.540 1.00 0.00 H
|
| 227 |
+
ATOM 217 1HB GLN A 15 4.028 -11.807 1.394 1.00 0.00 H
|
| 228 |
+
ATOM 218 2HB GLN A 15 3.277 -12.502 2.823 1.00 0.00 H
|
| 229 |
+
ATOM 219 1HG GLN A 15 2.895 -14.612 1.556 1.00 0.00 H
|
| 230 |
+
ATOM 220 2HG GLN A 15 3.784 -13.895 0.183 1.00 0.00 H
|
| 231 |
+
ATOM 221 1HE2 GLN A 15 6.785 -15.141 1.368 1.00 0.00 H
|
| 232 |
+
ATOM 222 2HE2 GLN A 15 5.709 -14.839 0.044 1.00 0.00 H
|
| 233 |
+
TER
|
| 234 |
+
score 143.375
|
| 235 |
+
silent_score 143.375
|
| 236 |
+
time 0
|
| 237 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_102_81_0001.pdb
ADDED
|
@@ -0,0 +1,267 @@
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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 LEU A 15 1.26
|
| 11 |
+
ATOM 1 N GLU A 1 -1.435 1.380 -9.149 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLU A 1 -0.623 2.395 -9.813 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLU A 1 0.044 3.320 -8.799 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLU A 1 1.230 3.628 -8.912 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB GLU A 1 -1.474 3.210 -10.790 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG GLU A 1 -0.686 4.251 -11.572 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD GLU A 1 -1.515 4.959 -12.632 1.00 0.00 C
|
| 18 |
+
ATOM 8 OE1 GLU A 1 -0.976 5.849 -13.329 1.00 0.00 O
|
| 19 |
+
ATOM 9 OE2 GLU A 1 -2.712 4.623 -12.765 1.00 0.00 O
|
| 20 |
+
ATOM 10 H GLU A 1 -2.386 1.232 -9.456 1.00 0.00 H
|
| 21 |
+
ATOM 11 HA GLU A 1 0.167 1.894 -10.374 1.00 0.00 H
|
| 22 |
+
ATOM 12 1HB GLU A 1 -1.952 2.539 -11.504 1.00 0.00 H
|
| 23 |
+
ATOM 13 2HB GLU A 1 -2.265 3.723 -10.243 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HG GLU A 1 -0.299 4.996 -10.877 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HG GLU A 1 0.163 3.765 -12.051 1.00 0.00 H
|
| 26 |
+
ATOM 16 N GLU A 2 -0.560 3.776 -7.863 1.00 0.00 N
|
| 27 |
+
ATOM 17 CA GLU A 2 -0.073 4.682 -6.827 1.00 0.00 C
|
| 28 |
+
ATOM 18 C GLU A 2 0.984 4.007 -5.956 1.00 0.00 C
|
| 29 |
+
ATOM 19 O GLU A 2 1.955 4.645 -5.544 1.00 0.00 O
|
| 30 |
+
ATOM 20 CB GLU A 2 -1.231 5.178 -5.958 1.00 0.00 C
|
| 31 |
+
ATOM 21 CG GLU A 2 -2.156 6.157 -6.668 1.00 0.00 C
|
| 32 |
+
ATOM 22 CD GLU A 2 -3.426 6.455 -5.888 1.00 0.00 C
|
| 33 |
+
ATOM 23 OE1 GLU A 2 -3.987 7.563 -6.042 1.00 0.00 O
|
| 34 |
+
ATOM 24 OE2 GLU A 2 -3.864 5.573 -5.115 1.00 0.00 O
|
| 35 |
+
ATOM 25 H GLU A 2 -1.520 3.464 -7.832 1.00 0.00 H
|
| 36 |
+
ATOM 26 HA GLU A 2 0.392 5.542 -7.310 1.00 0.00 H
|
| 37 |
+
ATOM 27 1HB GLU A 2 -1.826 4.328 -5.625 1.00 0.00 H
|
| 38 |
+
ATOM 28 2HB GLU A 2 -0.835 5.668 -5.069 1.00 0.00 H
|
| 39 |
+
ATOM 29 1HG GLU A 2 -1.621 7.092 -6.833 1.00 0.00 H
|
| 40 |
+
ATOM 30 2HG GLU A 2 -2.424 5.747 -7.641 1.00 0.00 H
|
| 41 |
+
ATOM 31 N MET A 3 0.798 2.764 -5.716 1.00 0.00 N
|
| 42 |
+
ATOM 32 CA MET A 3 1.791 2.004 -4.962 1.00 0.00 C
|
| 43 |
+
ATOM 33 C MET A 3 3.150 2.051 -5.652 1.00 0.00 C
|
| 44 |
+
ATOM 34 O MET A 3 4.184 2.151 -4.990 1.00 0.00 O
|
| 45 |
+
ATOM 35 CB MET A 3 1.342 0.552 -4.790 1.00 0.00 C
|
| 46 |
+
ATOM 36 CG MET A 3 0.252 0.367 -3.746 1.00 0.00 C
|
| 47 |
+
ATOM 37 SD MET A 3 -0.286 -1.380 -3.593 1.00 0.00 S
|
| 48 |
+
ATOM 38 CE MET A 3 1.110 -2.064 -2.658 1.00 0.00 C
|
| 49 |
+
ATOM 39 H MET A 3 -0.035 2.296 -6.044 1.00 0.00 H
|
| 50 |
+
ATOM 40 HA MET A 3 1.895 2.454 -3.975 1.00 0.00 H
|
| 51 |
+
ATOM 41 1HB MET A 3 0.971 0.171 -5.740 1.00 0.00 H
|
| 52 |
+
ATOM 42 2HB MET A 3 2.197 -0.062 -4.503 1.00 0.00 H
|
| 53 |
+
ATOM 43 1HG MET A 3 0.617 0.703 -2.776 1.00 0.00 H
|
| 54 |
+
ATOM 44 2HG MET A 3 -0.614 0.973 -4.013 1.00 0.00 H
|
| 55 |
+
ATOM 45 1HE MET A 3 0.942 -3.126 -2.478 1.00 0.00 H
|
| 56 |
+
ATOM 46 2HE MET A 3 2.030 -1.933 -3.229 1.00 0.00 H
|
| 57 |
+
ATOM 47 3HE MET A 3 1.198 -1.544 -1.703 1.00 0.00 H
|
| 58 |
+
ATOM 48 N LEU A 4 3.144 1.926 -6.927 1.00 0.00 N
|
| 59 |
+
ATOM 49 CA LEU A 4 4.387 1.957 -7.689 1.00 0.00 C
|
| 60 |
+
ATOM 50 C LEU A 4 5.060 3.321 -7.577 1.00 0.00 C
|
| 61 |
+
ATOM 51 O LEU A 4 6.289 3.416 -7.606 1.00 0.00 O
|
| 62 |
+
ATOM 52 CB LEU A 4 4.123 1.625 -9.160 1.00 0.00 C
|
| 63 |
+
ATOM 53 CG LEU A 4 3.690 0.190 -9.463 1.00 0.00 C
|
| 64 |
+
ATOM 54 CD1 LEU A 4 3.303 0.052 -10.932 1.00 0.00 C
|
| 65 |
+
ATOM 55 CD2 LEU A 4 4.799 -0.792 -9.102 1.00 0.00 C
|
| 66 |
+
ATOM 56 H LEU A 4 2.269 1.804 -7.417 1.00 0.00 H
|
| 67 |
+
ATOM 57 HA LEU A 4 5.063 1.207 -7.279 1.00 0.00 H
|
| 68 |
+
ATOM 58 1HB LEU A 4 3.341 2.286 -9.530 1.00 0.00 H
|
| 69 |
+
ATOM 59 2HB LEU A 4 5.033 1.818 -9.729 1.00 0.00 H
|
| 70 |
+
ATOM 60 HG LEU A 4 2.800 -0.052 -8.881 1.00 0.00 H
|
| 71 |
+
ATOM 61 1HD1 LEU A 4 2.997 -0.975 -11.133 1.00 0.00 H
|
| 72 |
+
ATOM 62 2HD1 LEU A 4 2.476 0.726 -11.155 1.00 0.00 H
|
| 73 |
+
ATOM 63 3HD1 LEU A 4 4.158 0.304 -11.558 1.00 0.00 H
|
| 74 |
+
ATOM 64 1HD2 LEU A 4 4.472 -1.808 -9.324 1.00 0.00 H
|
| 75 |
+
ATOM 65 2HD2 LEU A 4 5.692 -0.563 -9.684 1.00 0.00 H
|
| 76 |
+
ATOM 66 3HD2 LEU A 4 5.027 -0.708 -8.039 1.00 0.00 H
|
| 77 |
+
ATOM 67 N ASN A 5 4.358 4.400 -7.253 1.00 0.00 N
|
| 78 |
+
ATOM 68 CA ASN A 5 4.867 5.761 -7.127 1.00 0.00 C
|
| 79 |
+
ATOM 69 C ASN A 5 4.653 6.311 -5.720 1.00 0.00 C
|
| 80 |
+
ATOM 70 O ASN A 5 4.571 7.526 -5.529 1.00 0.00 O
|
| 81 |
+
ATOM 71 CB ASN A 5 4.209 6.678 -8.161 1.00 0.00 C
|
| 82 |
+
ATOM 72 CG ASN A 5 4.498 6.252 -9.587 1.00 0.00 C
|
| 83 |
+
ATOM 73 OD1 ASN A 5 5.644 5.962 -9.941 1.00 0.00 O
|
| 84 |
+
ATOM 74 ND2 ASN A 5 3.461 6.210 -10.415 1.00 0.00 N
|
| 85 |
+
ATOM 75 H ASN A 5 3.378 4.224 -7.084 1.00 0.00 H
|
| 86 |
+
ATOM 76 HA ASN A 5 5.943 5.747 -7.309 1.00 0.00 H
|
| 87 |
+
ATOM 77 1HB ASN A 5 3.129 6.683 -8.008 1.00 0.00 H
|
| 88 |
+
ATOM 78 2HB ASN A 5 4.565 7.699 -8.021 1.00 0.00 H
|
| 89 |
+
ATOM 79 1HD2 ASN A 5 3.593 5.936 -11.368 1.00 0.00 H
|
| 90 |
+
ATOM 80 2HD2 ASN A 5 2.549 6.452 -10.086 1.00 0.00 H
|
| 91 |
+
ATOM 81 N PHE A 6 4.677 5.475 -4.738 1.00 0.00 N
|
| 92 |
+
ATOM 82 CA PHE A 6 4.166 5.807 -3.413 1.00 0.00 C
|
| 93 |
+
ATOM 83 C PHE A 6 5.129 6.731 -2.677 1.00 0.00 C
|
| 94 |
+
ATOM 84 O PHE A 6 6.346 6.541 -2.736 1.00 0.00 O
|
| 95 |
+
ATOM 85 CB PHE A 6 3.928 4.535 -2.593 1.00 0.00 C
|
| 96 |
+
ATOM 86 CG PHE A 6 3.560 4.798 -1.158 1.00 0.00 C
|
| 97 |
+
ATOM 87 CD1 PHE A 6 4.522 4.746 -0.158 1.00 0.00 C
|
| 98 |
+
ATOM 88 CD2 PHE A 6 2.249 5.098 -0.809 1.00 0.00 C
|
| 99 |
+
ATOM 89 CE1 PHE A 6 4.184 4.989 1.171 1.00 0.00 C
|
| 100 |
+
ATOM 90 CE2 PHE A 6 1.903 5.343 0.517 1.00 0.00 C
|
| 101 |
+
ATOM 91 CZ PHE A 6 2.872 5.287 1.506 1.00 0.00 C
|
| 102 |
+
ATOM 92 H PHE A 6 5.066 4.557 -4.899 1.00 0.00 H
|
| 103 |
+
ATOM 93 HA PHE A 6 3.215 6.329 -3.529 1.00 0.00 H
|
| 104 |
+
ATOM 94 1HB PHE A 6 3.127 3.953 -3.048 1.00 0.00 H
|
| 105 |
+
ATOM 95 2HB PHE A 6 4.827 3.920 -2.606 1.00 0.00 H
|
| 106 |
+
ATOM 96 HD1 PHE A 6 5.553 4.512 -0.423 1.00 0.00 H
|
| 107 |
+
ATOM 97 HD2 PHE A 6 1.487 5.141 -1.588 1.00 0.00 H
|
| 108 |
+
ATOM 98 HE1 PHE A 6 4.950 4.945 1.944 1.00 0.00 H
|
| 109 |
+
ATOM 99 HE2 PHE A 6 0.871 5.578 0.778 1.00 0.00 H
|
| 110 |
+
ATOM 100 HZ PHE A 6 2.603 5.475 2.544 1.00 0.00 H
|
| 111 |
+
ATOM 101 N GLU A 7 4.442 7.803 -2.215 1.00 0.00 N
|
| 112 |
+
ATOM 102 CA GLU A 7 4.910 8.599 -1.084 1.00 0.00 C
|
| 113 |
+
ATOM 103 C GLU A 7 4.003 8.418 0.130 1.00 0.00 C
|
| 114 |
+
ATOM 104 O GLU A 7 2.790 8.253 -0.014 1.00 0.00 O
|
| 115 |
+
ATOM 105 CB GLU A 7 4.990 10.079 -1.465 1.00 0.00 C
|
| 116 |
+
ATOM 106 CG GLU A 7 6.115 10.404 -2.437 1.00 0.00 C
|
| 117 |
+
ATOM 107 CD GLU A 7 6.146 11.867 -2.851 1.00 0.00 C
|
| 118 |
+
ATOM 108 OE1 GLU A 7 6.954 12.230 -3.736 1.00 0.00 O
|
| 119 |
+
ATOM 109 OE2 GLU A 7 5.356 12.656 -2.286 1.00 0.00 O
|
| 120 |
+
ATOM 110 H GLU A 7 3.577 8.057 -2.671 1.00 0.00 H
|
| 121 |
+
ATOM 111 HA GLU A 7 5.908 8.256 -0.809 1.00 0.00 H
|
| 122 |
+
ATOM 112 1HB GLU A 7 4.049 10.389 -1.919 1.00 0.00 H
|
| 123 |
+
ATOM 113 2HB GLU A 7 5.134 10.679 -0.566 1.00 0.00 H
|
| 124 |
+
ATOM 114 1HG GLU A 7 7.068 10.153 -1.971 1.00 0.00 H
|
| 125 |
+
ATOM 115 2HG GLU A 7 6.003 9.785 -3.326 1.00 0.00 H
|
| 126 |
+
ATOM 116 N TRP A 8 4.622 8.189 1.269 1.00 0.00 N
|
| 127 |
+
ATOM 117 CA TRP A 8 3.945 7.838 2.513 1.00 0.00 C
|
| 128 |
+
ATOM 118 C TRP A 8 2.718 8.717 2.732 1.00 0.00 C
|
| 129 |
+
ATOM 119 O TRP A 8 2.797 9.942 2.617 1.00 0.00 O
|
| 130 |
+
ATOM 120 CB TRP A 8 4.901 7.969 3.702 1.00 0.00 C
|
| 131 |
+
ATOM 121 CG TRP A 8 5.851 6.818 3.849 1.00 0.00 C
|
| 132 |
+
ATOM 122 CD1 TRP A 8 7.134 6.744 3.384 1.00 0.00 C
|
| 133 |
+
ATOM 123 CD2 TRP A 8 5.588 5.573 4.504 1.00 0.00 C
|
| 134 |
+
ATOM 124 NE1 TRP A 8 7.686 5.527 3.711 1.00 0.00 N
|
| 135 |
+
ATOM 125 CE2 TRP A 8 6.759 4.790 4.398 1.00 0.00 C
|
| 136 |
+
ATOM 126 CE3 TRP A 8 4.476 5.043 5.172 1.00 0.00 C
|
| 137 |
+
ATOM 127 CZ2 TRP A 8 6.849 3.504 4.936 1.00 0.00 C
|
| 138 |
+
ATOM 128 CZ3 TRP A 8 4.567 3.763 5.706 1.00 0.00 C
|
| 139 |
+
ATOM 129 CH2 TRP A 8 5.746 3.010 5.584 1.00 0.00 C
|
| 140 |
+
ATOM 130 H TRP A 8 5.629 8.266 1.262 1.00 0.00 H
|
| 141 |
+
ATOM 131 HA TRP A 8 3.614 6.802 2.446 1.00 0.00 H
|
| 142 |
+
ATOM 132 1HB TRP A 8 5.488 8.882 3.598 1.00 0.00 H
|
| 143 |
+
ATOM 133 2HB TRP A 8 4.326 8.053 4.624 1.00 0.00 H
|
| 144 |
+
ATOM 134 HD1 TRP A 8 7.644 7.533 2.835 1.00 0.00 H
|
| 145 |
+
ATOM 135 HE1 TRP A 8 8.622 5.225 3.482 1.00 0.00 H
|
| 146 |
+
ATOM 136 HE3 TRP A 8 3.560 5.624 5.273 1.00 0.00 H
|
| 147 |
+
ATOM 137 HZ2 TRP A 8 7.755 2.904 4.854 1.00 0.00 H
|
| 148 |
+
ATOM 138 HZ3 TRP A 8 3.697 3.357 6.223 1.00 0.00 H
|
| 149 |
+
ATOM 139 HH2 TRP A 8 5.782 2.009 6.015 1.00 0.00 H
|
| 150 |
+
ATOM 140 N SER A 9 1.436 8.020 2.801 1.00 0.00 N
|
| 151 |
+
ATOM 141 CA SER A 9 0.156 8.671 3.059 1.00 0.00 C
|
| 152 |
+
ATOM 142 C SER A 9 -0.753 7.788 3.908 1.00 0.00 C
|
| 153 |
+
ATOM 143 O SER A 9 -0.560 6.572 3.973 1.00 0.00 O
|
| 154 |
+
ATOM 144 CB SER A 9 -0.543 9.022 1.745 1.00 0.00 C
|
| 155 |
+
ATOM 145 OG SER A 9 -1.889 9.399 1.976 1.00 0.00 O
|
| 156 |
+
ATOM 146 H SER A 9 1.460 7.021 2.658 1.00 0.00 H
|
| 157 |
+
ATOM 147 HA SER A 9 0.342 9.593 3.611 1.00 0.00 H
|
| 158 |
+
ATOM 148 1HB SER A 9 -0.011 9.838 1.256 1.00 0.00 H
|
| 159 |
+
ATOM 149 2HB SER A 9 -0.511 8.163 1.076 1.00 0.00 H
|
| 160 |
+
ATOM 150 HG SER A 9 -2.022 9.336 2.925 1.00 0.00 H
|
| 161 |
+
ATOM 151 N ASN A 10 -1.591 8.351 4.725 1.00 0.00 N
|
| 162 |
+
ATOM 152 CA ASN A 10 -2.573 7.655 5.550 1.00 0.00 C
|
| 163 |
+
ATOM 153 C ASN A 10 -3.871 7.407 4.787 1.00 0.00 C
|
| 164 |
+
ATOM 154 O ASN A 10 -4.876 7.008 5.377 1.00 0.00 O
|
| 165 |
+
ATOM 155 CB ASN A 10 -2.853 8.442 6.832 1.00 0.00 C
|
| 166 |
+
ATOM 156 CG ASN A 10 -1.676 8.440 7.787 1.00 0.00 C
|
| 167 |
+
ATOM 157 OD1 ASN A 10 -1.012 7.416 7.971 1.00 0.00 O
|
| 168 |
+
ATOM 158 ND2 ASN A 10 -1.409 9.586 8.402 1.00 0.00 N
|
| 169 |
+
ATOM 159 H ASN A 10 -1.534 9.358 4.772 1.00 0.00 H
|
| 170 |
+
ATOM 160 HA ASN A 10 -2.167 6.679 5.822 1.00 0.00 H
|
| 171 |
+
ATOM 161 1HB ASN A 10 -3.099 9.474 6.579 1.00 0.00 H
|
| 172 |
+
ATOM 162 2HB ASN A 10 -3.718 8.015 7.340 1.00 0.00 H
|
| 173 |
+
ATOM 163 1HD2 ASN A 10 -0.643 9.643 9.043 1.00 0.00 H
|
| 174 |
+
ATOM 164 2HD2 ASN A 10 -1.973 10.392 8.224 1.00 0.00 H
|
| 175 |
+
ATOM 165 N LYS A 11 -3.804 7.423 3.484 1.00 0.00 N
|
| 176 |
+
ATOM 166 CA LYS A 11 -4.927 7.203 2.577 1.00 0.00 C
|
| 177 |
+
ATOM 167 C LYS A 11 -4.813 5.851 1.879 1.00 0.00 C
|
| 178 |
+
ATOM 168 O LYS A 11 -3.707 5.371 1.621 1.00 0.00 O
|
| 179 |
+
ATOM 169 CB LYS A 11 -5.006 8.324 1.539 1.00 0.00 C
|
| 180 |
+
ATOM 170 CG LYS A 11 -5.217 9.707 2.137 1.00 0.00 C
|
| 181 |
+
ATOM 171 CD LYS A 11 -5.284 10.779 1.057 1.00 0.00 C
|
| 182 |
+
ATOM 172 CE LYS A 11 -5.486 12.165 1.654 1.00 0.00 C
|
| 183 |
+
ATOM 173 NZ LYS A 11 -5.563 13.218 0.598 1.00 0.00 N
|
| 184 |
+
ATOM 174 H LYS A 11 -2.888 7.605 3.098 1.00 0.00 H
|
| 185 |
+
ATOM 175 HA LYS A 11 -5.848 7.203 3.161 1.00 0.00 H
|
| 186 |
+
ATOM 176 1HB LYS A 11 -4.086 8.345 0.955 1.00 0.00 H
|
| 187 |
+
ATOM 177 2HB LYS A 11 -5.827 8.125 0.850 1.00 0.00 H
|
| 188 |
+
ATOM 178 1HG LYS A 11 -6.148 9.720 2.705 1.00 0.00 H
|
| 189 |
+
ATOM 179 2HG LYS A 11 -4.396 9.940 2.814 1.00 0.00 H
|
| 190 |
+
ATOM 180 1HD LYS A 11 -4.357 10.774 0.481 1.00 0.00 H
|
| 191 |
+
ATOM 181 2HD LYS A 11 -6.112 10.564 0.381 1.00 0.00 H
|
| 192 |
+
ATOM 182 1HE LYS A 11 -6.407 12.180 2.235 1.00 0.00 H
|
| 193 |
+
ATOM 183 2HE LYS A 11 -4.657 12.397 2.323 1.00 0.00 H
|
| 194 |
+
ATOM 184 1HZ LYS A 11 -5.696 14.121 1.031 1.00 0.00 H
|
| 195 |
+
ATOM 185 2HZ LYS A 11 -4.705 13.224 0.065 1.00 0.00 H
|
| 196 |
+
ATOM 186 3HZ LYS A 11 -6.340 13.022 -0.017 1.00 0.00 H
|
| 197 |
+
ATOM 187 N PRO A 12 -6.013 5.060 1.753 1.00 0.00 N
|
| 198 |
+
ATOM 188 CA PRO A 12 -5.934 3.860 0.917 1.00 0.00 C
|
| 199 |
+
ATOM 189 C PRO A 12 -5.397 4.150 -0.483 1.00 0.00 C
|
| 200 |
+
ATOM 190 O PRO A 12 -5.648 5.225 -1.034 1.00 0.00 O
|
| 201 |
+
ATOM 191 CB PRO A 12 -7.385 3.376 0.856 1.00 0.00 C
|
| 202 |
+
ATOM 192 CG PRO A 12 -8.068 4.074 1.987 1.00 0.00 C
|
| 203 |
+
ATOM 193 CD PRO A 12 -7.300 5.324 2.310 1.00 0.00 C
|
| 204 |
+
ATOM 194 HA PRO A 12 -5.294 3.115 1.413 1.00 0.00 H
|
| 205 |
+
ATOM 195 1HB PRO A 12 -7.824 3.626 -0.121 1.00 0.00 H
|
| 206 |
+
ATOM 196 2HB PRO A 12 -7.421 2.281 0.953 1.00 0.00 H
|
| 207 |
+
ATOM 197 1HG PRO A 12 -9.105 4.318 1.712 1.00 0.00 H
|
| 208 |
+
ATOM 198 2HG PRO A 12 -8.119 3.414 2.865 1.00 0.00 H
|
| 209 |
+
ATOM 199 1HD PRO A 12 -7.784 6.187 1.829 1.00 0.00 H
|
| 210 |
+
ATOM 200 2HD PRO A 12 -7.261 5.459 3.401 1.00 0.00 H
|
| 211 |
+
ATOM 201 N ILE A 13 -4.682 3.148 -1.086 1.00 0.00 N
|
| 212 |
+
ATOM 202 CA ILE A 13 -4.052 3.521 -2.348 1.00 0.00 C
|
| 213 |
+
ATOM 203 C ILE A 13 -4.275 2.419 -3.382 1.00 0.00 C
|
| 214 |
+
ATOM 204 O ILE A 13 -4.480 1.257 -3.024 1.00 0.00 O
|
| 215 |
+
ATOM 205 CB ILE A 13 -2.541 3.789 -2.168 1.00 0.00 C
|
| 216 |
+
ATOM 206 CG1 ILE A 13 -1.750 2.479 -2.273 1.00 0.00 C
|
| 217 |
+
ATOM 207 CG2 ILE A 13 -2.271 4.485 -0.831 1.00 0.00 C
|
| 218 |
+
ATOM 208 CD1 ILE A 13 -0.257 2.674 -2.498 1.00 0.00 C
|
| 219 |
+
ATOM 209 H ILE A 13 -4.563 2.208 -0.736 1.00 0.00 H
|
| 220 |
+
ATOM 210 HA ILE A 13 -4.519 4.436 -2.710 1.00 0.00 H
|
| 221 |
+
ATOM 211 HB ILE A 13 -2.186 4.428 -2.976 1.00 0.00 H
|
| 222 |
+
ATOM 212 1HG1 ILE A 13 -1.883 1.900 -1.360 1.00 0.00 H
|
| 223 |
+
ATOM 213 2HG1 ILE A 13 -2.141 1.883 -3.098 1.00 0.00 H
|
| 224 |
+
ATOM 214 1HG2 ILE A 13 -1.201 4.664 -0.724 1.00 0.00 H
|
| 225 |
+
ATOM 215 2HG2 ILE A 13 -2.802 5.435 -0.802 1.00 0.00 H
|
| 226 |
+
ATOM 216 3HG2 ILE A 13 -2.616 3.851 -0.014 1.00 0.00 H
|
| 227 |
+
ATOM 217 1HD1 ILE A 13 0.232 1.701 -2.562 1.00 0.00 H
|
| 228 |
+
ATOM 218 2HD1 ILE A 13 -0.097 3.222 -3.427 1.00 0.00 H
|
| 229 |
+
ATOM 219 3HD1 ILE A 13 0.165 3.238 -1.667 1.00 0.00 H
|
| 230 |
+
ATOM 220 N THR A 14 -4.422 2.923 -4.711 1.00 0.00 N
|
| 231 |
+
ATOM 221 CA THR A 14 -4.548 1.985 -5.822 1.00 0.00 C
|
| 232 |
+
ATOM 222 C THR A 14 -3.211 1.313 -6.117 1.00 0.00 C
|
| 233 |
+
ATOM 223 O THR A 14 -2.169 1.749 -5.623 1.00 0.00 O
|
| 234 |
+
ATOM 224 CB THR A 14 -5.063 2.690 -7.091 1.00 0.00 C
|
| 235 |
+
ATOM 225 OG1 THR A 14 -4.045 3.566 -7.590 1.00 0.00 O
|
| 236 |
+
ATOM 226 CG2 THR A 14 -6.319 3.504 -6.797 1.00 0.00 C
|
| 237 |
+
ATOM 227 H THR A 14 -4.441 3.915 -4.900 1.00 0.00 H
|
| 238 |
+
ATOM 228 HA THR A 14 -5.266 1.214 -5.544 1.00 0.00 H
|
| 239 |
+
ATOM 229 HB THR A 14 -5.296 1.945 -7.852 1.00 0.00 H
|
| 240 |
+
ATOM 230 HG1 THR A 14 -3.273 3.515 -7.021 1.00 0.00 H
|
| 241 |
+
ATOM 231 1HG2 THR A 14 -6.660 3.990 -7.711 1.00 0.00 H
|
| 242 |
+
ATOM 232 2HG2 THR A 14 -7.101 2.844 -6.423 1.00 0.00 H
|
| 243 |
+
ATOM 233 3HG2 THR A 14 -6.094 4.261 -6.046 1.00 0.00 H
|
| 244 |
+
ATOM 234 N LEU A 15 -3.196 0.342 -7.071 1.00 0.00 N
|
| 245 |
+
ATOM 235 CA LEU A 15 -1.977 -0.327 -7.514 1.00 0.00 C
|
| 246 |
+
ATOM 236 C LEU A 15 -1.036 0.657 -8.201 1.00 0.00 C
|
| 247 |
+
ATOM 237 O LEU A 15 0.136 0.764 -7.841 1.00 0.00 O
|
| 248 |
+
ATOM 238 CB LEU A 15 -2.313 -1.479 -8.465 1.00 0.00 C
|
| 249 |
+
ATOM 239 CG LEU A 15 -1.159 -2.414 -8.831 1.00 0.00 C
|
| 250 |
+
ATOM 240 CD1 LEU A 15 -0.739 -3.238 -7.619 1.00 0.00 C
|
| 251 |
+
ATOM 241 CD2 LEU A 15 -1.553 -3.321 -9.991 1.00 0.00 C
|
| 252 |
+
ATOM 242 H LEU A 15 -4.079 0.080 -7.485 1.00 0.00 H
|
| 253 |
+
ATOM 243 HA LEU A 15 -1.469 -0.734 -6.640 1.00 0.00 H
|
| 254 |
+
ATOM 244 1HB LEU A 15 -3.094 -2.088 -8.011 1.00 0.00 H
|
| 255 |
+
ATOM 245 2HB LEU A 15 -2.701 -1.061 -9.394 1.00 0.00 H
|
| 256 |
+
ATOM 246 HG LEU A 15 -0.291 -1.823 -9.123 1.00 0.00 H
|
| 257 |
+
ATOM 247 1HD1 LEU A 15 0.083 -3.898 -7.895 1.00 0.00 H
|
| 258 |
+
ATOM 248 2HD1 LEU A 15 -0.415 -2.571 -6.820 1.00 0.00 H
|
| 259 |
+
ATOM 249 3HD1 LEU A 15 -1.583 -3.834 -7.275 1.00 0.00 H
|
| 260 |
+
ATOM 250 1HD2 LEU A 15 -0.719 -3.979 -10.238 1.00 0.00 H
|
| 261 |
+
ATOM 251 2HD2 LEU A 15 -2.417 -3.922 -9.706 1.00 0.00 H
|
| 262 |
+
ATOM 252 3HD2 LEU A 15 -1.805 -2.712 -10.860 1.00 0.00 H
|
| 263 |
+
TER
|
| 264 |
+
score 115.233
|
| 265 |
+
silent_score 115.233
|
| 266 |
+
time 0
|
| 267 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_102_87_0001.pdb
ADDED
|
@@ -0,0 +1,240 @@
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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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|
|
|
|
|
|
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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 SER A 1 C GLU A 15 1.34
|
| 11 |
+
ATOM 1 N SER A 1 -3.074 5.927 -3.964 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA SER A 1 -4.313 6.651 -4.231 1.00 0.00 C
|
| 13 |
+
ATOM 3 C SER A 1 -5.523 5.726 -4.149 1.00 0.00 C
|
| 14 |
+
ATOM 4 O SER A 1 -6.476 5.998 -3.418 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB SER A 1 -4.260 7.313 -5.609 1.00 0.00 C
|
| 16 |
+
ATOM 6 OG SER A 1 -3.258 8.315 -5.647 1.00 0.00 O
|
| 17 |
+
ATOM 7 H SER A 1 -2.389 5.836 -4.700 1.00 0.00 H
|
| 18 |
+
ATOM 8 HA SER A 1 -4.429 7.429 -3.475 1.00 0.00 H
|
| 19 |
+
ATOM 9 1HB SER A 1 -4.055 6.558 -6.368 1.00 0.00 H
|
| 20 |
+
ATOM 10 2HB SER A 1 -5.230 7.753 -5.839 1.00 0.00 H
|
| 21 |
+
ATOM 11 HG SER A 1 -2.858 8.322 -4.774 1.00 0.00 H
|
| 22 |
+
ATOM 12 N LEU A 2 -5.553 4.751 -4.781 1.00 0.00 N
|
| 23 |
+
ATOM 13 CA LEU A 2 -6.615 3.751 -4.761 1.00 0.00 C
|
| 24 |
+
ATOM 14 C LEU A 2 -6.795 3.177 -3.360 1.00 0.00 C
|
| 25 |
+
ATOM 15 O LEU A 2 -7.923 3.016 -2.890 1.00 0.00 O
|
| 26 |
+
ATOM 16 CB LEU A 2 -6.308 2.624 -5.751 1.00 0.00 C
|
| 27 |
+
ATOM 17 CG LEU A 2 -7.370 1.531 -5.885 1.00 0.00 C
|
| 28 |
+
ATOM 18 CD1 LEU A 2 -8.692 2.131 -6.352 1.00 0.00 C
|
| 29 |
+
ATOM 19 CD2 LEU A 2 -6.901 0.444 -6.846 1.00 0.00 C
|
| 30 |
+
ATOM 20 H LEU A 2 -4.758 4.612 -5.389 1.00 0.00 H
|
| 31 |
+
ATOM 21 HA LEU A 2 -7.547 4.231 -5.057 1.00 0.00 H
|
| 32 |
+
ATOM 22 1HB LEU A 2 -6.163 3.059 -6.738 1.00 0.00 H
|
| 33 |
+
ATOM 23 2HB LEU A 2 -5.379 2.140 -5.450 1.00 0.00 H
|
| 34 |
+
ATOM 24 HG LEU A 2 -7.557 1.083 -4.909 1.00 0.00 H
|
| 35 |
+
ATOM 25 1HD1 LEU A 2 -9.438 1.341 -6.443 1.00 0.00 H
|
| 36 |
+
ATOM 26 2HD1 LEU A 2 -9.033 2.870 -5.626 1.00 0.00 H
|
| 37 |
+
ATOM 27 3HD1 LEU A 2 -8.552 2.610 -7.320 1.00 0.00 H
|
| 38 |
+
ATOM 28 1HD2 LEU A 2 -7.669 -0.326 -6.928 1.00 0.00 H
|
| 39 |
+
ATOM 29 2HD2 LEU A 2 -6.718 0.881 -7.828 1.00 0.00 H
|
| 40 |
+
ATOM 30 3HD2 LEU A 2 -5.980 -0.002 -6.470 1.00 0.00 H
|
| 41 |
+
ATOM 31 N ALA A 3 -5.635 2.898 -2.731 1.00 0.00 N
|
| 42 |
+
ATOM 32 CA ALA A 3 -5.670 2.331 -1.385 1.00 0.00 C
|
| 43 |
+
ATOM 33 C ALA A 3 -6.347 3.285 -0.405 1.00 0.00 C
|
| 44 |
+
ATOM 34 O ALA A 3 -7.144 2.859 0.434 1.00 0.00 O
|
| 45 |
+
ATOM 35 CB ALA A 3 -4.257 2.000 -0.911 1.00 0.00 C
|
| 46 |
+
ATOM 36 H ALA A 3 -4.741 3.072 -3.169 1.00 0.00 H
|
| 47 |
+
ATOM 37 HA ALA A 3 -6.255 1.412 -1.420 1.00 0.00 H
|
| 48 |
+
ATOM 38 1HB ALA A 3 -4.300 1.578 0.093 1.00 0.00 H
|
| 49 |
+
ATOM 39 2HB ALA A 3 -3.806 1.276 -1.590 1.00 0.00 H
|
| 50 |
+
ATOM 40 3HB ALA A 3 -3.656 2.908 -0.898 1.00 0.00 H
|
| 51 |
+
ATOM 41 N ARG A 4 -5.961 4.533 -0.558 1.00 0.00 N
|
| 52 |
+
ATOM 42 CA ARG A 4 -6.593 5.535 0.295 1.00 0.00 C
|
| 53 |
+
ATOM 43 C ARG A 4 -8.108 5.525 0.121 1.00 0.00 C
|
| 54 |
+
ATOM 44 O ARG A 4 -8.851 5.630 1.099 1.00 0.00 O
|
| 55 |
+
ATOM 45 CB ARG A 4 -6.039 6.928 -0.010 1.00 0.00 C
|
| 56 |
+
ATOM 46 CG ARG A 4 -6.499 8.001 0.964 1.00 0.00 C
|
| 57 |
+
ATOM 47 CD ARG A 4 -5.845 9.344 0.674 1.00 0.00 C
|
| 58 |
+
ATOM 48 NE ARG A 4 -4.388 9.247 0.679 1.00 0.00 N
|
| 59 |
+
ATOM 49 CZ ARG A 4 -3.586 9.828 -0.209 1.00 0.00 C
|
| 60 |
+
ATOM 50 NH1 ARG A 4 -4.087 10.563 -1.195 1.00 0.00 N
|
| 61 |
+
ATOM 51 NH2 ARG A 4 -2.274 9.674 -0.110 1.00 0.00 N
|
| 62 |
+
ATOM 52 H ARG A 4 -5.261 4.825 -1.225 1.00 0.00 H
|
| 63 |
+
ATOM 53 HA ARG A 4 -6.372 5.293 1.335 1.00 0.00 H
|
| 64 |
+
ATOM 54 1HB ARG A 4 -4.951 6.898 0.008 1.00 0.00 H
|
| 65 |
+
ATOM 55 2HB ARG A 4 -6.342 7.228 -1.013 1.00 0.00 H
|
| 66 |
+
ATOM 56 1HG ARG A 4 -7.580 8.123 0.887 1.00 0.00 H
|
| 67 |
+
ATOM 57 2HG ARG A 4 -6.238 7.706 1.981 1.00 0.00 H
|
| 68 |
+
ATOM 58 1HD ARG A 4 -6.162 9.699 -0.306 1.00 0.00 H
|
| 69 |
+
ATOM 59 2HD ARG A 4 -6.143 10.065 1.434 1.00 0.00 H
|
| 70 |
+
ATOM 60 HE ARG A 4 -3.956 8.698 1.410 1.00 0.00 H
|
| 71 |
+
ATOM 61 1HH1 ARG A 4 -5.087 10.685 -1.276 1.00 0.00 H
|
| 72 |
+
ATOM 62 2HH1 ARG A 4 -3.469 11.000 -1.864 1.00 0.00 H
|
| 73 |
+
ATOM 63 1HH2 ARG A 4 -1.886 9.116 0.639 1.00 0.00 H
|
| 74 |
+
ATOM 64 2HH2 ARG A 4 -1.662 10.113 -0.782 1.00 0.00 H
|
| 75 |
+
ATOM 65 N GLU A 5 -8.512 5.336 -1.011 1.00 0.00 N
|
| 76 |
+
ATOM 66 CA GLU A 5 -9.931 5.369 -1.352 1.00 0.00 C
|
| 77 |
+
ATOM 67 C GLU A 5 -10.684 4.215 -0.696 1.00 0.00 C
|
| 78 |
+
ATOM 68 O GLU A 5 -11.858 4.352 -0.347 1.00 0.00 O
|
| 79 |
+
ATOM 69 CB GLU A 5 -10.120 5.325 -2.871 1.00 0.00 C
|
| 80 |
+
ATOM 70 CG GLU A 5 -9.730 6.615 -3.577 1.00 0.00 C
|
| 81 |
+
ATOM 71 CD GLU A 5 -9.917 6.553 -5.085 1.00 0.00 C
|
| 82 |
+
ATOM 72 OE1 GLU A 5 -9.873 7.616 -5.746 1.00 0.00 O
|
| 83 |
+
ATOM 73 OE2 GLU A 5 -10.109 5.434 -5.609 1.00 0.00 O
|
| 84 |
+
ATOM 74 H GLU A 5 -7.836 5.150 -1.738 1.00 0.00 H
|
| 85 |
+
ATOM 75 HA GLU A 5 -10.356 6.300 -0.975 1.00 0.00 H
|
| 86 |
+
ATOM 76 1HB GLU A 5 -9.522 4.515 -3.289 1.00 0.00 H
|
| 87 |
+
ATOM 77 2HB GLU A 5 -11.164 5.114 -3.102 1.00 0.00 H
|
| 88 |
+
ATOM 78 1HG GLU A 5 -10.337 7.430 -3.183 1.00 0.00 H
|
| 89 |
+
ATOM 79 2HG GLU A 5 -8.687 6.836 -3.357 1.00 0.00 H
|
| 90 |
+
ATOM 80 N PHE A 6 -10.017 3.274 -0.315 1.00 0.00 N
|
| 91 |
+
ATOM 81 CA PHE A 6 -10.669 2.062 0.167 1.00 0.00 C
|
| 92 |
+
ATOM 82 C PHE A 6 -10.287 1.781 1.615 1.00 0.00 C
|
| 93 |
+
ATOM 83 O PHE A 6 -10.691 0.763 2.183 1.00 0.00 O
|
| 94 |
+
ATOM 84 CB PHE A 6 -10.301 0.865 -0.715 1.00 0.00 C
|
| 95 |
+
ATOM 85 CG PHE A 6 -10.957 0.884 -2.070 1.00 0.00 C
|
| 96 |
+
ATOM 86 CD1 PHE A 6 -12.176 0.250 -2.276 1.00 0.00 C
|
| 97 |
+
ATOM 87 CD2 PHE A 6 -10.354 1.537 -3.137 1.00 0.00 C
|
| 98 |
+
ATOM 88 CE1 PHE A 6 -12.785 0.266 -3.528 1.00 0.00 C
|
| 99 |
+
ATOM 89 CE2 PHE A 6 -10.957 1.558 -4.391 1.00 0.00 C
|
| 100 |
+
ATOM 90 CZ PHE A 6 -12.172 0.921 -4.585 1.00 0.00 C
|
| 101 |
+
ATOM 91 H PHE A 6 -9.008 3.318 -0.327 1.00 0.00 H
|
| 102 |
+
ATOM 92 HA PHE A 6 -11.749 2.208 0.121 1.00 0.00 H
|
| 103 |
+
ATOM 93 1HB PHE A 6 -9.222 0.839 -0.860 1.00 0.00 H
|
| 104 |
+
ATOM 94 2HB PHE A 6 -10.586 -0.058 -0.212 1.00 0.00 H
|
| 105 |
+
ATOM 95 HD1 PHE A 6 -12.656 -0.264 -1.443 1.00 0.00 H
|
| 106 |
+
ATOM 96 HD2 PHE A 6 -9.397 2.038 -2.984 1.00 0.00 H
|
| 107 |
+
ATOM 97 HE1 PHE A 6 -13.741 -0.235 -3.675 1.00 0.00 H
|
| 108 |
+
ATOM 98 HE2 PHE A 6 -10.474 2.074 -5.221 1.00 0.00 H
|
| 109 |
+
ATOM 99 HZ PHE A 6 -12.644 0.934 -5.567 1.00 0.00 H
|
| 110 |
+
ATOM 100 N GLY A 7 -9.502 2.689 2.184 1.00 0.00 N
|
| 111 |
+
ATOM 101 CA GLY A 7 -9.136 2.625 3.590 1.00 0.00 C
|
| 112 |
+
ATOM 102 C GLY A 7 -8.206 1.471 3.913 1.00 0.00 C
|
| 113 |
+
ATOM 103 O GLY A 7 -8.368 0.803 4.936 1.00 0.00 O
|
| 114 |
+
ATOM 104 H GLY A 7 -9.150 3.448 1.618 1.00 0.00 H
|
| 115 |
+
ATOM 105 1HA GLY A 7 -8.651 3.556 3.883 1.00 0.00 H
|
| 116 |
+
ATOM 106 2HA GLY A 7 -10.036 2.528 4.196 1.00 0.00 H
|
| 117 |
+
ATOM 107 N MET A 8 -7.275 1.124 2.933 1.00 0.00 N
|
| 118 |
+
ATOM 108 CA MET A 8 -6.305 0.066 3.199 1.00 0.00 C
|
| 119 |
+
ATOM 109 C MET A 8 -4.878 0.586 3.054 1.00 0.00 C
|
| 120 |
+
ATOM 110 O MET A 8 -4.662 1.673 2.516 1.00 0.00 O
|
| 121 |
+
ATOM 111 CB MET A 8 -6.528 -1.119 2.258 1.00 0.00 C
|
| 122 |
+
ATOM 112 CG MET A 8 -6.367 -0.772 0.787 1.00 0.00 C
|
| 123 |
+
ATOM 113 SD MET A 8 -6.944 -2.117 -0.320 1.00 0.00 S
|
| 124 |
+
ATOM 114 CE MET A 8 -5.657 -3.358 -0.013 1.00 0.00 C
|
| 125 |
+
ATOM 115 H MET A 8 -7.259 1.593 2.039 1.00 0.00 H
|
| 126 |
+
ATOM 116 HA MET A 8 -6.439 -0.276 4.225 1.00 0.00 H
|
| 127 |
+
ATOM 117 1HB MET A 8 -5.822 -1.913 2.499 1.00 0.00 H
|
| 128 |
+
ATOM 118 2HB MET A 8 -7.533 -1.517 2.406 1.00 0.00 H
|
| 129 |
+
ATOM 119 1HG MET A 8 -6.936 0.130 0.562 1.00 0.00 H
|
| 130 |
+
ATOM 120 2HG MET A 8 -5.317 -0.575 0.573 1.00 0.00 H
|
| 131 |
+
ATOM 121 1HE MET A 8 -5.858 -4.246 -0.612 1.00 0.00 H
|
| 132 |
+
ATOM 122 2HE MET A 8 -4.683 -2.948 -0.285 1.00 0.00 H
|
| 133 |
+
ATOM 123 3HE MET A 8 -5.655 -3.626 1.044 1.00 0.00 H
|
| 134 |
+
ATOM 124 N ARG A 9 -3.835 -0.118 3.586 1.00 0.00 N
|
| 135 |
+
ATOM 125 CA ARG A 9 -2.412 0.171 3.438 1.00 0.00 C
|
| 136 |
+
ATOM 126 C ARG A 9 -1.879 -0.370 2.115 1.00 0.00 C
|
| 137 |
+
ATOM 127 O ARG A 9 -2.269 -1.455 1.680 1.00 0.00 O
|
| 138 |
+
ATOM 128 CB ARG A 9 -1.618 -0.421 4.604 1.00 0.00 C
|
| 139 |
+
ATOM 129 CG ARG A 9 -1.869 0.272 5.934 1.00 0.00 C
|
| 140 |
+
ATOM 130 CD ARG A 9 -0.863 -0.158 6.993 1.00 0.00 C
|
| 141 |
+
ATOM 131 NE ARG A 9 -1.032 0.593 8.234 1.00 0.00 N
|
| 142 |
+
ATOM 132 CZ ARG A 9 -0.205 0.534 9.274 1.00 0.00 C
|
| 143 |
+
ATOM 133 NH1 ARG A 9 0.870 -0.246 9.242 1.00 0.00 N
|
| 144 |
+
ATOM 134 NH2 ARG A 9 -0.455 1.259 10.354 1.00 0.00 N
|
| 145 |
+
ATOM 135 H ARG A 9 -4.120 -0.917 4.134 1.00 0.00 H
|
| 146 |
+
ATOM 136 HA ARG A 9 -2.277 1.253 3.439 1.00 0.00 H
|
| 147 |
+
ATOM 137 1HB ARG A 9 -1.870 -1.474 4.718 1.00 0.00 H
|
| 148 |
+
ATOM 138 2HB ARG A 9 -0.552 -0.361 4.386 1.00 0.00 H
|
| 149 |
+
ATOM 139 1HG ARG A 9 -1.788 1.351 5.803 1.00 0.00 H
|
| 150 |
+
ATOM 140 2HG ARG A 9 -2.869 0.024 6.291 1.00 0.00 H
|
| 151 |
+
ATOM 141 1HD ARG A 9 -0.996 -1.217 7.212 1.00 0.00 H
|
| 152 |
+
ATOM 142 2HD ARG A 9 0.148 0.012 6.624 1.00 0.00 H
|
| 153 |
+
ATOM 143 HE ARG A 9 -1.836 1.202 8.309 1.00 0.00 H
|
| 154 |
+
ATOM 144 1HH1 ARG A 9 1.066 -0.802 8.422 1.00 0.00 H
|
| 155 |
+
ATOM 145 2HH1 ARG A 9 1.491 -0.283 10.037 1.00 0.00 H
|
| 156 |
+
ATOM 146 1HH2 ARG A 9 -1.272 1.854 10.385 1.00 0.00 H
|
| 157 |
+
ATOM 147 2HH2 ARG A 9 0.170 1.217 11.145 1.00 0.00 H
|
| 158 |
+
ATOM 148 N ALA A 10 -1.153 0.369 1.430 1.00 0.00 N
|
| 159 |
+
ATOM 149 CA ALA A 10 -0.669 -0.108 0.137 1.00 0.00 C
|
| 160 |
+
ATOM 150 C ALA A 10 0.718 0.451 -0.169 1.00 0.00 C
|
| 161 |
+
ATOM 151 O ALA A 10 1.117 1.477 0.386 1.00 0.00 O
|
| 162 |
+
ATOM 152 CB ALA A 10 -1.649 0.272 -0.971 1.00 0.00 C
|
| 163 |
+
ATOM 153 H ALA A 10 -0.889 1.292 1.744 1.00 0.00 H
|
| 164 |
+
ATOM 154 HA ALA A 10 -0.593 -1.194 0.184 1.00 0.00 H
|
| 165 |
+
ATOM 155 1HB ALA A 10 -1.274 -0.090 -1.928 1.00 0.00 H
|
| 166 |
+
ATOM 156 2HB ALA A 10 -2.621 -0.178 -0.768 1.00 0.00 H
|
| 167 |
+
ATOM 157 3HB ALA A 10 -1.752 1.355 -1.009 1.00 0.00 H
|
| 168 |
+
ATOM 158 N PRO A 11 1.362 -0.168 -1.028 1.00 0.00 N
|
| 169 |
+
ATOM 159 CA PRO A 11 2.632 0.366 -1.527 1.00 0.00 C
|
| 170 |
+
ATOM 160 C PRO A 11 2.460 1.667 -2.306 1.00 0.00 C
|
| 171 |
+
ATOM 161 O PRO A 11 1.333 2.061 -2.617 1.00 0.00 O
|
| 172 |
+
ATOM 162 CB PRO A 11 3.151 -0.751 -2.436 1.00 0.00 C
|
| 173 |
+
ATOM 163 CG PRO A 11 1.925 -1.476 -2.889 1.00 0.00 C
|
| 174 |
+
ATOM 164 CD PRO A 11 0.876 -1.352 -1.821 1.00 0.00 C
|
| 175 |
+
ATOM 165 HA PRO A 11 3.314 0.529 -0.679 1.00 0.00 H
|
| 176 |
+
ATOM 166 1HB PRO A 11 3.720 -0.321 -3.274 1.00 0.00 H
|
| 177 |
+
ATOM 167 2HB PRO A 11 3.842 -1.400 -1.878 1.00 0.00 H
|
| 178 |
+
ATOM 168 1HG PRO A 11 1.563 -1.053 -3.838 1.00 0.00 H
|
| 179 |
+
ATOM 169 2HG PRO A 11 2.158 -2.534 -3.081 1.00 0.00 H
|
| 180 |
+
ATOM 170 1HD PRO A 11 -0.102 -1.163 -2.287 1.00 0.00 H
|
| 181 |
+
ATOM 171 2HD PRO A 11 0.849 -2.275 -1.224 1.00 0.00 H
|
| 182 |
+
ATOM 172 N ALA A 12 3.558 2.397 -2.630 1.00 0.00 N
|
| 183 |
+
ATOM 173 CA ALA A 12 3.571 3.754 -3.170 1.00 0.00 C
|
| 184 |
+
ATOM 174 C ALA A 12 2.828 3.823 -4.500 1.00 0.00 C
|
| 185 |
+
ATOM 175 O ALA A 12 2.078 4.770 -4.751 1.00 0.00 O
|
| 186 |
+
ATOM 176 CB ALA A 12 5.007 4.245 -3.339 1.00 0.00 C
|
| 187 |
+
ATOM 177 H ALA A 12 4.435 1.923 -2.469 1.00 0.00 H
|
| 188 |
+
ATOM 178 HA ALA A 12 3.056 4.405 -2.463 1.00 0.00 H
|
| 189 |
+
ATOM 179 1HB ALA A 12 5.000 5.258 -3.742 1.00 0.00 H
|
| 190 |
+
ATOM 180 2HB ALA A 12 5.508 4.243 -2.371 1.00 0.00 H
|
| 191 |
+
ATOM 181 3HB ALA A 12 5.538 3.586 -4.024 1.00 0.00 H
|
| 192 |
+
ATOM 182 N ALA A 13 3.008 2.836 -5.430 1.00 0.00 N
|
| 193 |
+
ATOM 183 CA ALA A 13 2.453 2.853 -6.780 1.00 0.00 C
|
| 194 |
+
ATOM 184 C ALA A 13 0.927 2.838 -6.747 1.00 0.00 C
|
| 195 |
+
ATOM 185 O ALA A 13 0.275 3.385 -7.639 1.00 0.00 O
|
| 196 |
+
ATOM 186 CB ALA A 13 2.976 1.666 -7.586 1.00 0.00 C
|
| 197 |
+
ATOM 187 H ALA A 13 3.569 2.048 -5.139 1.00 0.00 H
|
| 198 |
+
ATOM 188 HA ALA A 13 2.771 3.776 -7.265 1.00 0.00 H
|
| 199 |
+
ATOM 189 1HB ALA A 13 2.553 1.693 -8.590 1.00 0.00 H
|
| 200 |
+
ATOM 190 2HB ALA A 13 4.063 1.719 -7.649 1.00 0.00 H
|
| 201 |
+
ATOM 191 3HB ALA A 13 2.686 0.738 -7.096 1.00 0.00 H
|
| 202 |
+
ATOM 192 N LEU A 14 0.352 2.375 -5.684 1.00 0.00 N
|
| 203 |
+
ATOM 193 CA LEU A 14 -1.095 2.204 -5.631 1.00 0.00 C
|
| 204 |
+
ATOM 194 C LEU A 14 -1.697 3.013 -4.487 1.00 0.00 C
|
| 205 |
+
ATOM 195 O LEU A 14 -2.824 2.749 -4.060 1.00 0.00 O
|
| 206 |
+
ATOM 196 CB LEU A 14 -1.454 0.724 -5.470 1.00 0.00 C
|
| 207 |
+
ATOM 197 CG LEU A 14 -1.031 -0.204 -6.609 1.00 0.00 C
|
| 208 |
+
ATOM 198 CD1 LEU A 14 -1.389 -1.649 -6.277 1.00 0.00 C
|
| 209 |
+
ATOM 199 CD2 LEU A 14 -1.681 0.226 -7.919 1.00 0.00 C
|
| 210 |
+
ATOM 200 H LEU A 14 0.907 2.127 -4.877 1.00 0.00 H
|
| 211 |
+
ATOM 201 HA LEU A 14 -1.520 2.566 -6.566 1.00 0.00 H
|
| 212 |
+
ATOM 202 1HB LEU A 14 -0.991 0.351 -4.558 1.00 0.00 H
|
| 213 |
+
ATOM 203 2HB LEU A 14 -2.535 0.638 -5.365 1.00 0.00 H
|
| 214 |
+
ATOM 204 HG LEU A 14 0.053 -0.169 -6.724 1.00 0.00 H
|
| 215 |
+
ATOM 205 1HD1 LEU A 14 -1.081 -2.298 -7.097 1.00 0.00 H
|
| 216 |
+
ATOM 206 2HD1 LEU A 14 -0.875 -1.951 -5.364 1.00 0.00 H
|
| 217 |
+
ATOM 207 3HD1 LEU A 14 -2.465 -1.733 -6.132 1.00 0.00 H
|
| 218 |
+
ATOM 208 1HD2 LEU A 14 -1.368 -0.446 -8.719 1.00 0.00 H
|
| 219 |
+
ATOM 209 2HD2 LEU A 14 -2.766 0.187 -7.817 1.00 0.00 H
|
| 220 |
+
ATOM 210 3HD2 LEU A 14 -1.375 1.244 -8.160 1.00 0.00 H
|
| 221 |
+
ATOM 211 N GLU A 15 -1.134 3.931 -3.790 1.00 0.00 N
|
| 222 |
+
ATOM 212 CA GLU A 15 -1.498 4.678 -2.590 1.00 0.00 C
|
| 223 |
+
ATOM 213 C GLU A 15 -2.838 5.387 -2.766 1.00 0.00 C
|
| 224 |
+
ATOM 214 O GLU A 15 -3.646 5.447 -1.839 1.00 0.00 O
|
| 225 |
+
ATOM 215 CB GLU A 15 -0.408 5.694 -2.238 1.00 0.00 C
|
| 226 |
+
ATOM 216 CG GLU A 15 -0.608 6.366 -0.887 1.00 0.00 C
|
| 227 |
+
ATOM 217 CD GLU A 15 0.560 7.250 -0.478 1.00 0.00 C
|
| 228 |
+
ATOM 218 OE1 GLU A 15 0.483 7.902 0.588 1.00 0.00 O
|
| 229 |
+
ATOM 219 OE2 GLU A 15 1.559 7.290 -1.230 1.00 0.00 O
|
| 230 |
+
ATOM 220 H GLU A 15 -0.249 4.121 -4.238 1.00 0.00 H
|
| 231 |
+
ATOM 221 HA GLU A 15 -1.599 3.975 -1.762 1.00 0.00 H
|
| 232 |
+
ATOM 222 1HB GLU A 15 0.563 5.198 -2.231 1.00 0.00 H
|
| 233 |
+
ATOM 223 2HB GLU A 15 -0.374 6.470 -3.002 1.00 0.00 H
|
| 234 |
+
ATOM 224 1HG GLU A 15 -1.510 6.976 -0.926 1.00 0.00 H
|
| 235 |
+
ATOM 225 2HG GLU A 15 -0.755 5.598 -0.129 1.00 0.00 H
|
| 236 |
+
TER
|
| 237 |
+
score 33.388
|
| 238 |
+
silent_score 33.388
|
| 239 |
+
time 0
|
| 240 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_103_126_0001.pdb
ADDED
|
@@ -0,0 +1,252 @@
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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 PRO A 1 C ARG A 15 1.33
|
| 11 |
+
ATOM 1 N PRO A 1 2.018 -11.085 2.895 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA PRO A 1 1.780 -10.640 1.520 1.00 0.00 C
|
| 13 |
+
ATOM 3 C PRO A 1 0.295 -10.482 1.200 1.00 0.00 C
|
| 14 |
+
ATOM 4 O PRO A 1 -0.505 -11.382 1.458 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB PRO A 1 2.405 -11.753 0.676 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG PRO A 1 2.696 -12.851 1.647 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD PRO A 1 2.499 -12.322 3.038 1.00 0.00 C
|
| 18 |
+
ATOM 8 HA PRO A 1 2.299 -9.685 1.354 1.00 0.00 H
|
| 19 |
+
ATOM 9 1HB PRO A 1 1.706 -12.064 -0.114 1.00 0.00 H
|
| 20 |
+
ATOM 10 2HB PRO A 1 3.311 -11.382 0.175 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HG PRO A 1 2.032 -13.708 1.462 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HG PRO A 1 3.726 -13.213 1.513 1.00 0.00 H
|
| 23 |
+
ATOM 13 1HD PRO A 1 1.775 -12.955 3.572 1.00 0.00 H
|
| 24 |
+
ATOM 14 2HD PRO A 1 3.464 -12.307 3.565 1.00 0.00 H
|
| 25 |
+
ATOM 15 N LEU A 2 -0.018 -9.217 0.595 1.00 0.00 N
|
| 26 |
+
ATOM 16 CA LEU A 2 -1.419 -8.859 0.401 1.00 0.00 C
|
| 27 |
+
ATOM 17 C LEU A 2 -1.792 -8.902 -1.077 1.00 0.00 C
|
| 28 |
+
ATOM 18 O LEU A 2 -0.947 -8.658 -1.942 1.00 0.00 O
|
| 29 |
+
ATOM 19 CB LEU A 2 -1.700 -7.465 0.969 1.00 0.00 C
|
| 30 |
+
ATOM 20 CG LEU A 2 -1.563 -7.311 2.485 1.00 0.00 C
|
| 31 |
+
ATOM 21 CD1 LEU A 2 -1.440 -5.837 2.859 1.00 0.00 C
|
| 32 |
+
ATOM 22 CD2 LEU A 2 -2.749 -7.951 3.197 1.00 0.00 C
|
| 33 |
+
ATOM 23 H LEU A 2 0.700 -8.571 0.301 1.00 0.00 H
|
| 34 |
+
ATOM 24 HA LEU A 2 -2.037 -9.582 0.932 1.00 0.00 H
|
| 35 |
+
ATOM 25 1HB LEU A 2 -1.014 -6.757 0.507 1.00 0.00 H
|
| 36 |
+
ATOM 26 2HB LEU A 2 -2.718 -7.180 0.703 1.00 0.00 H
|
| 37 |
+
ATOM 27 HG LEU A 2 -0.646 -7.797 2.819 1.00 0.00 H
|
| 38 |
+
ATOM 28 1HD1 LEU A 2 -1.343 -5.743 3.941 1.00 0.00 H
|
| 39 |
+
ATOM 29 2HD1 LEU A 2 -0.559 -5.412 2.378 1.00 0.00 H
|
| 40 |
+
ATOM 30 3HD1 LEU A 2 -2.329 -5.302 2.527 1.00 0.00 H
|
| 41 |
+
ATOM 31 1HD2 LEU A 2 -2.634 -7.832 4.275 1.00 0.00 H
|
| 42 |
+
ATOM 32 2HD2 LEU A 2 -3.671 -7.467 2.875 1.00 0.00 H
|
| 43 |
+
ATOM 33 3HD2 LEU A 2 -2.791 -9.012 2.951 1.00 0.00 H
|
| 44 |
+
ATOM 34 N SER A 3 -2.981 -9.476 -1.139 1.00 0.00 N
|
| 45 |
+
ATOM 35 CA SER A 3 -3.610 -9.349 -2.450 1.00 0.00 C
|
| 46 |
+
ATOM 36 C SER A 3 -4.149 -7.939 -2.670 1.00 0.00 C
|
| 47 |
+
ATOM 37 O SER A 3 -4.190 -7.132 -1.739 1.00 0.00 O
|
| 48 |
+
ATOM 38 CB SER A 3 -4.743 -10.365 -2.601 1.00 0.00 C
|
| 49 |
+
ATOM 39 OG SER A 3 -5.895 -9.944 -1.892 1.00 0.00 O
|
| 50 |
+
ATOM 40 H SER A 3 -3.470 -9.968 -0.405 1.00 0.00 H
|
| 51 |
+
ATOM 41 HA SER A 3 -2.859 -9.549 -3.215 1.00 0.00 H
|
| 52 |
+
ATOM 42 1HB SER A 3 -4.984 -10.486 -3.657 1.00 0.00 H
|
| 53 |
+
ATOM 43 2HB SER A 3 -4.415 -11.334 -2.227 1.00 0.00 H
|
| 54 |
+
ATOM 44 HG SER A 3 -5.664 -9.105 -1.486 1.00 0.00 H
|
| 55 |
+
ATOM 45 N LEU A 4 -4.504 -7.482 -3.855 1.00 0.00 N
|
| 56 |
+
ATOM 46 CA LEU A 4 -4.973 -6.147 -4.210 1.00 0.00 C
|
| 57 |
+
ATOM 47 C LEU A 4 -6.193 -5.761 -3.381 1.00 0.00 C
|
| 58 |
+
ATOM 48 O LEU A 4 -6.271 -4.643 -2.867 1.00 0.00 O
|
| 59 |
+
ATOM 49 CB LEU A 4 -5.313 -6.078 -5.702 1.00 0.00 C
|
| 60 |
+
ATOM 50 CG LEU A 4 -5.768 -4.718 -6.231 1.00 0.00 C
|
| 61 |
+
ATOM 51 CD1 LEU A 4 -4.664 -3.681 -6.049 1.00 0.00 C
|
| 62 |
+
ATOM 52 CD2 LEU A 4 -6.174 -4.822 -7.697 1.00 0.00 C
|
| 63 |
+
ATOM 53 H LEU A 4 -4.424 -8.183 -4.577 1.00 0.00 H
|
| 64 |
+
ATOM 54 HA LEU A 4 -4.176 -5.434 -4.001 1.00 0.00 H
|
| 65 |
+
ATOM 55 1HB LEU A 4 -4.433 -6.371 -6.273 1.00 0.00 H
|
| 66 |
+
ATOM 56 2HB LEU A 4 -6.110 -6.792 -5.910 1.00 0.00 H
|
| 67 |
+
ATOM 57 HG LEU A 4 -6.623 -4.370 -5.651 1.00 0.00 H
|
| 68 |
+
ATOM 58 1HD1 LEU A 4 -5.003 -2.718 -6.430 1.00 0.00 H
|
| 69 |
+
ATOM 59 2HD1 LEU A 4 -4.424 -3.587 -4.990 1.00 0.00 H
|
| 70 |
+
ATOM 60 3HD1 LEU A 4 -3.776 -3.995 -6.596 1.00 0.00 H
|
| 71 |
+
ATOM 61 1HD2 LEU A 4 -6.496 -3.844 -8.056 1.00 0.00 H
|
| 72 |
+
ATOM 62 2HD2 LEU A 4 -5.323 -5.163 -8.287 1.00 0.00 H
|
| 73 |
+
ATOM 63 3HD2 LEU A 4 -6.994 -5.533 -7.798 1.00 0.00 H
|
| 74 |
+
ATOM 64 N ALA A 5 -7.133 -6.526 -3.229 1.00 0.00 N
|
| 75 |
+
ATOM 65 CA ALA A 5 -8.321 -6.259 -2.422 1.00 0.00 C
|
| 76 |
+
ATOM 66 C ALA A 5 -7.958 -6.094 -0.949 1.00 0.00 C
|
| 77 |
+
ATOM 67 O ALA A 5 -8.488 -5.212 -0.268 1.00 0.00 O
|
| 78 |
+
ATOM 68 CB ALA A 5 -9.342 -7.381 -2.592 1.00 0.00 C
|
| 79 |
+
ATOM 69 H ALA A 5 -7.055 -7.409 -3.713 1.00 0.00 H
|
| 80 |
+
ATOM 70 HA ALA A 5 -8.763 -5.324 -2.768 1.00 0.00 H
|
| 81 |
+
ATOM 71 1HB ALA A 5 -10.222 -7.168 -1.985 1.00 0.00 H
|
| 82 |
+
ATOM 72 2HB ALA A 5 -9.633 -7.452 -3.640 1.00 0.00 H
|
| 83 |
+
ATOM 73 3HB ALA A 5 -8.902 -8.324 -2.273 1.00 0.00 H
|
| 84 |
+
ATOM 74 N GLU A 6 -7.082 -6.721 -0.523 1.00 0.00 N
|
| 85 |
+
ATOM 75 CA GLU A 6 -6.593 -6.673 0.852 1.00 0.00 C
|
| 86 |
+
ATOM 76 C GLU A 6 -5.759 -5.420 1.098 1.00 0.00 C
|
| 87 |
+
ATOM 77 O GLU A 6 -5.724 -4.900 2.216 1.00 0.00 O
|
| 88 |
+
ATOM 78 CB GLU A 6 -5.772 -7.924 1.174 1.00 0.00 C
|
| 89 |
+
ATOM 79 CG GLU A 6 -6.595 -9.203 1.234 1.00 0.00 C
|
| 90 |
+
ATOM 80 CD GLU A 6 -5.745 -10.459 1.336 1.00 0.00 C
|
| 91 |
+
ATOM 81 OE1 GLU A 6 -5.728 -11.094 2.415 1.00 0.00 O
|
| 92 |
+
ATOM 82 OE2 GLU A 6 -5.091 -10.811 0.329 1.00 0.00 O
|
| 93 |
+
ATOM 83 H GLU A 6 -6.638 -7.345 -1.182 1.00 0.00 H
|
| 94 |
+
ATOM 84 HA GLU A 6 -7.451 -6.638 1.524 1.00 0.00 H
|
| 95 |
+
ATOM 85 1HB GLU A 6 -4.997 -8.055 0.419 1.00 0.00 H
|
| 96 |
+
ATOM 86 2HB GLU A 6 -5.275 -7.795 2.135 1.00 0.00 H
|
| 97 |
+
ATOM 87 1HG GLU A 6 -7.255 -9.158 2.100 1.00 0.00 H
|
| 98 |
+
ATOM 88 2HG GLU A 6 -7.216 -9.265 0.341 1.00 0.00 H
|
| 99 |
+
ATOM 89 N PHE A 7 -5.243 -4.951 0.076 1.00 0.00 N
|
| 100 |
+
ATOM 90 CA PHE A 7 -4.503 -3.698 0.171 1.00 0.00 C
|
| 101 |
+
ATOM 91 C PHE A 7 -5.440 -2.539 0.490 1.00 0.00 C
|
| 102 |
+
ATOM 92 O PHE A 7 -5.097 -1.656 1.280 1.00 0.00 O
|
| 103 |
+
ATOM 93 CB PHE A 7 -3.747 -3.419 -1.131 1.00 0.00 C
|
| 104 |
+
ATOM 94 CG PHE A 7 -2.814 -2.241 -1.051 1.00 0.00 C
|
| 105 |
+
ATOM 95 CD1 PHE A 7 -3.208 -0.992 -1.515 1.00 0.00 C
|
| 106 |
+
ATOM 96 CD2 PHE A 7 -1.543 -2.382 -0.511 1.00 0.00 C
|
| 107 |
+
ATOM 97 CE1 PHE A 7 -2.347 0.101 -1.442 1.00 0.00 C
|
| 108 |
+
ATOM 98 CE2 PHE A 7 -0.677 -1.295 -0.434 1.00 0.00 C
|
| 109 |
+
ATOM 99 CZ PHE A 7 -1.081 -0.054 -0.901 1.00 0.00 C
|
| 110 |
+
ATOM 100 H PHE A 7 -5.320 -5.410 -0.820 1.00 0.00 H
|
| 111 |
+
ATOM 101 HA PHE A 7 -3.779 -3.784 0.982 1.00 0.00 H
|
| 112 |
+
ATOM 102 1HB PHE A 7 -3.164 -4.296 -1.408 1.00 0.00 H
|
| 113 |
+
ATOM 103 2HB PHE A 7 -4.460 -3.234 -1.933 1.00 0.00 H
|
| 114 |
+
ATOM 104 HD1 PHE A 7 -4.205 -0.872 -1.940 1.00 0.00 H
|
| 115 |
+
ATOM 105 HD2 PHE A 7 -1.225 -3.359 -0.144 1.00 0.00 H
|
| 116 |
+
ATOM 106 HE1 PHE A 7 -2.671 1.074 -1.810 1.00 0.00 H
|
| 117 |
+
ATOM 107 HE2 PHE A 7 0.318 -1.419 -0.008 1.00 0.00 H
|
| 118 |
+
ATOM 108 HZ PHE A 7 -0.404 0.797 -0.844 1.00 0.00 H
|
| 119 |
+
ATOM 109 N LEU A 8 -6.499 -2.663 -0.171 1.00 0.00 N
|
| 120 |
+
ATOM 110 CA LEU A 8 -7.453 -1.572 -0.009 1.00 0.00 C
|
| 121 |
+
ATOM 111 C LEU A 8 -7.987 -1.523 1.418 1.00 0.00 C
|
| 122 |
+
ATOM 112 O LEU A 8 -8.257 -0.443 1.948 1.00 0.00 O
|
| 123 |
+
ATOM 113 CB LEU A 8 -8.614 -1.725 -0.996 1.00 0.00 C
|
| 124 |
+
ATOM 114 CG LEU A 8 -8.262 -1.615 -2.480 1.00 0.00 C
|
| 125 |
+
ATOM 115 CD1 LEU A 8 -9.488 -1.905 -3.339 1.00 0.00 C
|
| 126 |
+
ATOM 116 CD2 LEU A 8 -7.697 -0.234 -2.795 1.00 0.00 C
|
| 127 |
+
ATOM 117 H LEU A 8 -6.731 -3.432 -0.783 1.00 0.00 H
|
| 128 |
+
ATOM 118 HA LEU A 8 -6.942 -0.632 -0.215 1.00 0.00 H
|
| 129 |
+
ATOM 119 1HB LEU A 8 -9.074 -2.700 -0.843 1.00 0.00 H
|
| 130 |
+
ATOM 120 2HB LEU A 8 -9.357 -0.958 -0.780 1.00 0.00 H
|
| 131 |
+
ATOM 121 HG LEU A 8 -7.516 -2.369 -2.734 1.00 0.00 H
|
| 132 |
+
ATOM 122 1HD1 LEU A 8 -9.222 -1.823 -4.393 1.00 0.00 H
|
| 133 |
+
ATOM 123 2HD1 LEU A 8 -9.846 -2.914 -3.134 1.00 0.00 H
|
| 134 |
+
ATOM 124 3HD1 LEU A 8 -10.273 -1.186 -3.107 1.00 0.00 H
|
| 135 |
+
ATOM 125 1HD2 LEU A 8 -7.451 -0.174 -3.856 1.00 0.00 H
|
| 136 |
+
ATOM 126 2HD2 LEU A 8 -8.439 0.527 -2.551 1.00 0.00 H
|
| 137 |
+
ATOM 127 3HD2 LEU A 8 -6.797 -0.066 -2.204 1.00 0.00 H
|
| 138 |
+
ATOM 128 N TYR A 9 -7.994 -2.612 2.134 1.00 0.00 N
|
| 139 |
+
ATOM 129 CA TYR A 9 -8.457 -2.632 3.516 1.00 0.00 C
|
| 140 |
+
ATOM 130 C TYR A 9 -7.367 -3.143 4.450 1.00 0.00 C
|
| 141 |
+
ATOM 131 O TYR A 9 -7.657 -3.642 5.540 1.00 0.00 O
|
| 142 |
+
ATOM 132 CB TYR A 9 -9.710 -3.503 3.651 1.00 0.00 C
|
| 143 |
+
ATOM 133 CG TYR A 9 -10.893 -2.990 2.866 1.00 0.00 C
|
| 144 |
+
ATOM 134 CD1 TYR A 9 -11.721 -1.997 3.386 1.00 0.00 C
|
| 145 |
+
ATOM 135 CD2 TYR A 9 -11.186 -3.497 1.605 1.00 0.00 C
|
| 146 |
+
ATOM 136 CE1 TYR A 9 -12.813 -1.522 2.667 1.00 0.00 C
|
| 147 |
+
ATOM 137 CE2 TYR A 9 -12.276 -3.030 0.878 1.00 0.00 C
|
| 148 |
+
ATOM 138 CZ TYR A 9 -13.082 -2.044 1.416 1.00 0.00 C
|
| 149 |
+
ATOM 139 OH TYR A 9 -14.162 -1.578 0.700 1.00 0.00 O
|
| 150 |
+
ATOM 140 H TYR A 9 -7.666 -3.469 1.712 1.00 0.00 H
|
| 151 |
+
ATOM 141 HA TYR A 9 -8.708 -1.613 3.811 1.00 0.00 H
|
| 152 |
+
ATOM 142 1HB TYR A 9 -9.488 -4.516 3.311 1.00 0.00 H
|
| 153 |
+
ATOM 143 2HB TYR A 9 -9.998 -3.566 4.700 1.00 0.00 H
|
| 154 |
+
ATOM 144 HD1 TYR A 9 -11.518 -1.579 4.372 1.00 0.00 H
|
| 155 |
+
ATOM 145 HD2 TYR A 9 -10.557 -4.274 1.171 1.00 0.00 H
|
| 156 |
+
ATOM 146 HE1 TYR A 9 -13.448 -0.745 3.091 1.00 0.00 H
|
| 157 |
+
ATOM 147 HE2 TYR A 9 -12.490 -3.442 -0.108 1.00 0.00 H
|
| 158 |
+
ATOM 148 HH TYR A 9 -14.210 -2.039 -0.141 1.00 0.00 H
|
| 159 |
+
ATOM 149 N TYR A 10 -6.164 -2.867 4.320 1.00 0.00 N
|
| 160 |
+
ATOM 150 CA TYR A 10 -4.990 -3.419 4.987 1.00 0.00 C
|
| 161 |
+
ATOM 151 C TYR A 10 -4.973 -3.040 6.463 1.00 0.00 C
|
| 162 |
+
ATOM 152 O TYR A 10 -5.263 -1.895 6.820 1.00 0.00 O
|
| 163 |
+
ATOM 153 CB TYR A 10 -3.707 -2.931 4.308 1.00 0.00 C
|
| 164 |
+
ATOM 154 CG TYR A 10 -2.446 -3.328 5.037 1.00 0.00 C
|
| 165 |
+
ATOM 155 CD1 TYR A 10 -1.620 -2.367 5.614 1.00 0.00 C
|
| 166 |
+
ATOM 156 CD2 TYR A 10 -2.078 -4.664 5.148 1.00 0.00 C
|
| 167 |
+
ATOM 157 CE1 TYR A 10 -0.456 -2.728 6.285 1.00 0.00 C
|
| 168 |
+
ATOM 158 CE2 TYR A 10 -0.916 -5.037 5.817 1.00 0.00 C
|
| 169 |
+
ATOM 159 CZ TYR A 10 -0.113 -4.063 6.381 1.00 0.00 C
|
| 170 |
+
ATOM 160 OH TYR A 10 1.038 -4.426 7.044 1.00 0.00 O
|
| 171 |
+
ATOM 161 H TYR A 10 -6.041 -2.139 3.631 1.00 0.00 H
|
| 172 |
+
ATOM 162 HA TYR A 10 -5.030 -4.506 4.915 1.00 0.00 H
|
| 173 |
+
ATOM 163 1HB TYR A 10 -3.656 -3.332 3.295 1.00 0.00 H
|
| 174 |
+
ATOM 164 2HB TYR A 10 -3.728 -1.844 4.229 1.00 0.00 H
|
| 175 |
+
ATOM 165 HD1 TYR A 10 -1.881 -1.311 5.544 1.00 0.00 H
|
| 176 |
+
ATOM 166 HD2 TYR A 10 -2.703 -5.440 4.706 1.00 0.00 H
|
| 177 |
+
ATOM 167 HE1 TYR A 10 0.177 -1.960 6.730 1.00 0.00 H
|
| 178 |
+
ATOM 168 HE2 TYR A 10 -0.645 -6.090 5.892 1.00 0.00 H
|
| 179 |
+
ATOM 169 HH TYR A 10 1.131 -5.381 7.021 1.00 0.00 H
|
| 180 |
+
ATOM 170 N ASP A 11 -4.756 -3.957 7.284 1.00 0.00 N
|
| 181 |
+
ATOM 171 CA ASP A 11 -4.760 -3.795 8.735 1.00 0.00 C
|
| 182 |
+
ATOM 172 C ASP A 11 -3.338 -3.795 9.291 1.00 0.00 C
|
| 183 |
+
ATOM 173 O ASP A 11 -3.140 -3.676 10.502 1.00 0.00 O
|
| 184 |
+
ATOM 174 CB ASP A 11 -5.584 -4.902 9.396 1.00 0.00 C
|
| 185 |
+
ATOM 175 CG ASP A 11 -4.918 -6.265 9.317 1.00 0.00 C
|
| 186 |
+
ATOM 176 OD1 ASP A 11 -4.018 -6.456 8.470 1.00 0.00 O
|
| 187 |
+
ATOM 177 OD2 ASP A 11 -5.299 -7.156 10.106 1.00 0.00 O
|
| 188 |
+
ATOM 178 H ASP A 11 -4.566 -4.868 6.891 1.00 0.00 H
|
| 189 |
+
ATOM 179 HA ASP A 11 -5.214 -2.833 8.974 1.00 0.00 H
|
| 190 |
+
ATOM 180 1HB ASP A 11 -5.749 -4.656 10.445 1.00 0.00 H
|
| 191 |
+
ATOM 181 2HB ASP A 11 -6.561 -4.964 8.917 1.00 0.00 H
|
| 192 |
+
ATOM 182 N GLY A 12 -2.321 -3.781 8.547 1.00 0.00 N
|
| 193 |
+
ATOM 183 CA GLY A 12 -0.960 -3.475 8.958 1.00 0.00 C
|
| 194 |
+
ATOM 184 C GLY A 12 -0.147 -4.710 9.298 1.00 0.00 C
|
| 195 |
+
ATOM 185 O GLY A 12 0.962 -4.603 9.825 1.00 0.00 O
|
| 196 |
+
ATOM 186 H GLY A 12 -2.504 -4.008 7.580 1.00 0.00 H
|
| 197 |
+
ATOM 187 1HA GLY A 12 -0.453 -2.932 8.161 1.00 0.00 H
|
| 198 |
+
ATOM 188 2HA GLY A 12 -0.981 -2.821 9.829 1.00 0.00 H
|
| 199 |
+
ATOM 189 N SER A 13 -0.500 -5.811 9.014 1.00 0.00 N
|
| 200 |
+
ATOM 190 CA SER A 13 0.257 -7.038 9.241 1.00 0.00 C
|
| 201 |
+
ATOM 191 C SER A 13 1.204 -7.326 8.082 1.00 0.00 C
|
| 202 |
+
ATOM 192 O SER A 13 1.056 -6.760 6.997 1.00 0.00 O
|
| 203 |
+
ATOM 193 CB SER A 13 -0.690 -8.222 9.443 1.00 0.00 C
|
| 204 |
+
ATOM 194 OG SER A 13 -1.239 -8.643 8.206 1.00 0.00 O
|
| 205 |
+
ATOM 195 H SER A 13 -1.409 -5.868 8.578 1.00 0.00 H
|
| 206 |
+
ATOM 196 HA SER A 13 0.856 -6.913 10.144 1.00 0.00 H
|
| 207 |
+
ATOM 197 1HB SER A 13 -0.148 -9.047 9.905 1.00 0.00 H
|
| 208 |
+
ATOM 198 2HB SER A 13 -1.491 -7.935 10.123 1.00 0.00 H
|
| 209 |
+
ATOM 199 HG SER A 13 -0.866 -8.061 7.539 1.00 0.00 H
|
| 210 |
+
ATOM 200 N ASN A 14 2.345 -7.823 8.085 1.00 0.00 N
|
| 211 |
+
ATOM 201 CA ASN A 14 3.412 -8.041 7.115 1.00 0.00 C
|
| 212 |
+
ATOM 202 C ASN A 14 3.163 -9.293 6.279 1.00 0.00 C
|
| 213 |
+
ATOM 203 O ASN A 14 4.092 -9.841 5.683 1.00 0.00 O
|
| 214 |
+
ATOM 204 CB ASN A 14 4.767 -8.133 7.819 1.00 0.00 C
|
| 215 |
+
ATOM 205 CG ASN A 14 5.226 -6.800 8.379 1.00 0.00 C
|
| 216 |
+
ATOM 206 OD1 ASN A 14 5.311 -5.805 7.655 1.00 0.00 O
|
| 217 |
+
ATOM 207 ND2 ASN A 14 5.526 -6.772 9.672 1.00 0.00 N
|
| 218 |
+
ATOM 208 H ASN A 14 2.479 -8.124 9.040 1.00 0.00 H
|
| 219 |
+
ATOM 209 HA ASN A 14 3.433 -7.194 6.428 1.00 0.00 H
|
| 220 |
+
ATOM 210 1HB ASN A 14 4.705 -8.854 8.635 1.00 0.00 H
|
| 221 |
+
ATOM 211 2HB ASN A 14 5.518 -8.496 7.117 1.00 0.00 H
|
| 222 |
+
ATOM 212 1HD2 ASN A 14 5.834 -5.920 10.096 1.00 0.00 H
|
| 223 |
+
ATOM 213 2HD2 ASN A 14 5.444 -7.602 10.222 1.00 0.00 H
|
| 224 |
+
ATOM 214 N ARG A 15 2.100 -9.695 6.123 1.00 0.00 N
|
| 225 |
+
ATOM 215 CA ARG A 15 1.712 -10.795 5.246 1.00 0.00 C
|
| 226 |
+
ATOM 216 C ARG A 15 1.478 -10.303 3.821 1.00 0.00 C
|
| 227 |
+
ATOM 217 O ARG A 15 0.841 -9.271 3.607 1.00 0.00 O
|
| 228 |
+
ATOM 218 CB ARG A 15 0.454 -11.487 5.774 1.00 0.00 C
|
| 229 |
+
ATOM 219 CG ARG A 15 -0.800 -10.632 5.691 1.00 0.00 C
|
| 230 |
+
ATOM 220 CD ARG A 15 -2.029 -11.385 6.182 1.00 0.00 C
|
| 231 |
+
ATOM 221 NE ARG A 15 -3.233 -10.562 6.102 1.00 0.00 N
|
| 232 |
+
ATOM 222 CZ ARG A 15 -4.447 -10.956 6.477 1.00 0.00 C
|
| 233 |
+
ATOM 223 NH1 ARG A 15 -4.643 -12.174 6.968 1.00 0.00 N
|
| 234 |
+
ATOM 224 NH2 ARG A 15 -5.473 -10.126 6.361 1.00 0.00 N
|
| 235 |
+
ATOM 225 H ARG A 15 1.389 -9.219 6.659 1.00 0.00 H
|
| 236 |
+
ATOM 226 HA ARG A 15 2.524 -11.522 5.223 1.00 0.00 H
|
| 237 |
+
ATOM 227 1HB ARG A 15 0.278 -12.402 5.210 1.00 0.00 H
|
| 238 |
+
ATOM 228 2HB ARG A 15 0.604 -11.769 6.816 1.00 0.00 H
|
| 239 |
+
ATOM 229 1HG ARG A 15 -0.675 -9.742 6.307 1.00 0.00 H
|
| 240 |
+
ATOM 230 2HG ARG A 15 -0.971 -10.336 4.655 1.00 0.00 H
|
| 241 |
+
ATOM 231 1HD ARG A 15 -2.180 -12.274 5.570 1.00 0.00 H
|
| 242 |
+
ATOM 232 2HD ARG A 15 -1.884 -11.680 7.220 1.00 0.00 H
|
| 243 |
+
ATOM 233 HE ARG A 15 -3.138 -9.624 5.735 1.00 0.00 H
|
| 244 |
+
ATOM 234 1HH1 ARG A 15 -3.866 -12.813 7.060 1.00 0.00 H
|
| 245 |
+
ATOM 235 2HH1 ARG A 15 -5.569 -12.462 7.249 1.00 0.00 H
|
| 246 |
+
ATOM 236 1HH2 ARG A 15 -5.332 -9.197 5.989 1.00 0.00 H
|
| 247 |
+
ATOM 237 2HH2 ARG A 15 -6.395 -10.421 6.644 1.00 0.00 H
|
| 248 |
+
TER
|
| 249 |
+
score 116.276
|
| 250 |
+
silent_score 116.276
|
| 251 |
+
time 0
|
| 252 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_103_137_0001.pdb
ADDED
|
@@ -0,0 +1,259 @@
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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 MET A 1 C MET A 15 1.20
|
| 11 |
+
ATOM 1 N MET A 1 -5.291 -0.563 0.310 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA MET A 1 -5.220 -1.928 -0.202 1.00 0.00 C
|
| 13 |
+
ATOM 3 C MET A 1 -3.771 -2.361 -0.399 1.00 0.00 C
|
| 14 |
+
ATOM 4 O MET A 1 -2.849 -1.556 -0.269 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB MET A 1 -5.986 -2.050 -1.520 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG MET A 1 -7.482 -1.815 -1.383 1.00 0.00 C
|
| 17 |
+
ATOM 7 SD MET A 1 -8.407 -2.270 -2.901 1.00 0.00 S
|
| 18 |
+
ATOM 8 CE MET A 1 -7.749 -1.036 -4.058 1.00 0.00 C
|
| 19 |
+
ATOM 9 H MET A 1 -5.725 0.152 -0.255 1.00 0.00 H
|
| 20 |
+
ATOM 10 HA MET A 1 -5.677 -2.595 0.528 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HB MET A 1 -5.593 -1.331 -2.237 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HB MET A 1 -5.834 -3.046 -1.938 1.00 0.00 H
|
| 23 |
+
ATOM 13 1HG MET A 1 -7.868 -2.405 -0.552 1.00 0.00 H
|
| 24 |
+
ATOM 14 2HG MET A 1 -7.667 -0.763 -1.168 1.00 0.00 H
|
| 25 |
+
ATOM 15 1HE MET A 1 -8.210 -1.172 -5.037 1.00 0.00 H
|
| 26 |
+
ATOM 16 2HE MET A 1 -7.971 -0.034 -3.688 1.00 0.00 H
|
| 27 |
+
ATOM 17 3HE MET A 1 -6.669 -1.159 -4.146 1.00 0.00 H
|
| 28 |
+
ATOM 18 N GLU A 2 -3.405 -3.749 -0.751 1.00 0.00 N
|
| 29 |
+
ATOM 19 CA GLU A 2 -2.045 -4.274 -0.673 1.00 0.00 C
|
| 30 |
+
ATOM 20 C GLU A 2 -1.143 -3.628 -1.721 1.00 0.00 C
|
| 31 |
+
ATOM 21 O GLU A 2 -0.030 -3.200 -1.411 1.00 0.00 O
|
| 32 |
+
ATOM 22 CB GLU A 2 -2.045 -5.795 -0.845 1.00 0.00 C
|
| 33 |
+
ATOM 23 CG GLU A 2 -0.691 -6.442 -0.595 1.00 0.00 C
|
| 34 |
+
ATOM 24 CD GLU A 2 -0.767 -7.953 -0.443 1.00 0.00 C
|
| 35 |
+
ATOM 25 OE1 GLU A 2 0.267 -8.584 -0.126 1.00 0.00 O
|
| 36 |
+
ATOM 26 OE2 GLU A 2 -1.869 -8.511 -0.645 1.00 0.00 O
|
| 37 |
+
ATOM 27 H GLU A 2 -4.150 -4.356 -1.061 1.00 0.00 H
|
| 38 |
+
ATOM 28 HA GLU A 2 -1.638 -4.035 0.310 1.00 0.00 H
|
| 39 |
+
ATOM 29 1HB GLU A 2 -2.766 -6.239 -0.158 1.00 0.00 H
|
| 40 |
+
ATOM 30 2HB GLU A 2 -2.360 -6.047 -1.858 1.00 0.00 H
|
| 41 |
+
ATOM 31 1HG GLU A 2 -0.029 -6.208 -1.428 1.00 0.00 H
|
| 42 |
+
ATOM 32 2HG GLU A 2 -0.257 -6.015 0.308 1.00 0.00 H
|
| 43 |
+
ATOM 33 N TRP A 3 -1.580 -3.631 -3.337 1.00 0.00 N
|
| 44 |
+
ATOM 34 CA TRP A 3 -0.809 -2.937 -4.363 1.00 0.00 C
|
| 45 |
+
ATOM 35 C TRP A 3 -0.755 -1.438 -4.083 1.00 0.00 C
|
| 46 |
+
ATOM 36 O TRP A 3 0.316 -0.829 -4.137 1.00 0.00 O
|
| 47 |
+
ATOM 37 CB TRP A 3 -1.409 -3.188 -5.749 1.00 0.00 C
|
| 48 |
+
ATOM 38 CG TRP A 3 -1.091 -2.121 -6.753 1.00 0.00 C
|
| 49 |
+
ATOM 39 CD1 TRP A 3 -1.874 -1.055 -7.099 1.00 0.00 C
|
| 50 |
+
ATOM 40 CD2 TRP A 3 0.097 -2.021 -7.545 1.00 0.00 C
|
| 51 |
+
ATOM 41 NE1 TRP A 3 -1.244 -0.297 -8.059 1.00 0.00 N
|
| 52 |
+
ATOM 42 CE2 TRP A 3 -0.034 -0.867 -8.350 1.00 0.00 C
|
| 53 |
+
ATOM 43 CE3 TRP A 3 1.260 -2.795 -7.653 1.00 0.00 C
|
| 54 |
+
ATOM 44 CZ2 TRP A 3 0.957 -0.469 -9.251 1.00 0.00 C
|
| 55 |
+
ATOM 45 CZ3 TRP A 3 2.244 -2.397 -8.550 1.00 0.00 C
|
| 56 |
+
ATOM 46 CH2 TRP A 3 2.084 -1.244 -9.336 1.00 0.00 C
|
| 57 |
+
ATOM 47 H TRP A 3 -2.413 -4.136 -3.605 1.00 0.00 H
|
| 58 |
+
ATOM 48 HA TRP A 3 0.210 -3.323 -4.350 1.00 0.00 H
|
| 59 |
+
ATOM 49 1HB TRP A 3 -1.043 -4.138 -6.138 1.00 0.00 H
|
| 60 |
+
ATOM 50 2HB TRP A 3 -2.493 -3.264 -5.668 1.00 0.00 H
|
| 61 |
+
ATOM 51 HD1 TRP A 3 -2.853 -0.838 -6.676 1.00 0.00 H
|
| 62 |
+
ATOM 52 HE1 TRP A 3 -1.613 0.543 -8.481 1.00 0.00 H
|
| 63 |
+
ATOM 53 HE3 TRP A 3 1.391 -3.689 -7.044 1.00 0.00 H
|
| 64 |
+
ATOM 54 HZ2 TRP A 3 0.854 0.423 -9.869 1.00 0.00 H
|
| 65 |
+
ATOM 55 HZ3 TRP A 3 3.146 -3.004 -8.629 1.00 0.00 H
|
| 66 |
+
ATOM 56 HH2 TRP A 3 2.877 -0.962 -10.030 1.00 0.00 H
|
| 67 |
+
ATOM 57 N GLU A 4 -1.828 -0.973 -3.637 1.00 0.00 N
|
| 68 |
+
ATOM 58 CA GLU A 4 -1.946 0.437 -3.275 1.00 0.00 C
|
| 69 |
+
ATOM 59 C GLU A 4 -1.144 0.753 -2.017 1.00 0.00 C
|
| 70 |
+
ATOM 60 O GLU A 4 -0.641 1.867 -1.858 1.00 0.00 O
|
| 71 |
+
ATOM 61 CB GLU A 4 -3.415 0.819 -3.073 1.00 0.00 C
|
| 72 |
+
ATOM 62 CG GLU A 4 -4.244 0.770 -4.348 1.00 0.00 C
|
| 73 |
+
ATOM 63 CD GLU A 4 -5.472 1.666 -4.299 1.00 0.00 C
|
| 74 |
+
ATOM 64 OE1 GLU A 4 -6.001 2.030 -5.374 1.00 0.00 O
|
| 75 |
+
ATOM 65 OE2 GLU A 4 -5.908 2.007 -3.177 1.00 0.00 O
|
| 76 |
+
ATOM 66 H GLU A 4 -2.628 -1.579 -3.524 1.00 0.00 H
|
| 77 |
+
ATOM 67 HA GLU A 4 -1.539 1.038 -4.088 1.00 0.00 H
|
| 78 |
+
ATOM 68 1HB GLU A 4 -3.869 0.146 -2.346 1.00 0.00 H
|
| 79 |
+
ATOM 69 2HB GLU A 4 -3.476 1.829 -2.667 1.00 0.00 H
|
| 80 |
+
ATOM 70 1HG GLU A 4 -3.620 1.078 -5.187 1.00 0.00 H
|
| 81 |
+
ATOM 71 2HG GLU A 4 -4.560 -0.257 -4.524 1.00 0.00 H
|
| 82 |
+
ATOM 72 N ARG A 5 -0.738 -0.258 -1.196 1.00 0.00 N
|
| 83 |
+
ATOM 73 CA ARG A 5 0.039 -0.119 0.032 1.00 0.00 C
|
| 84 |
+
ATOM 74 C ARG A 5 1.474 0.298 -0.272 1.00 0.00 C
|
| 85 |
+
ATOM 75 O ARG A 5 2.036 1.153 0.416 1.00 0.00 O
|
| 86 |
+
ATOM 76 CB ARG A 5 0.031 -1.428 0.824 1.00 0.00 C
|
| 87 |
+
ATOM 77 CG ARG A 5 0.155 -1.239 2.327 1.00 0.00 C
|
| 88 |
+
ATOM 78 CD ARG A 5 0.057 -2.563 3.072 1.00 0.00 C
|
| 89 |
+
ATOM 79 NE ARG A 5 -1.226 -2.703 3.755 1.00 0.00 N
|
| 90 |
+
ATOM 80 CZ ARG A 5 -1.651 -3.815 4.351 1.00 0.00 C
|
| 91 |
+
ATOM 81 NH1 ARG A 5 -0.899 -4.909 4.359 1.00 0.00 N
|
| 92 |
+
ATOM 82 NH2 ARG A 5 -2.836 -3.832 4.943 1.00 0.00 N
|
| 93 |
+
ATOM 83 H ARG A 5 -1.020 -1.180 -1.498 1.00 0.00 H
|
| 94 |
+
ATOM 84 HA ARG A 5 -0.417 0.660 0.643 1.00 0.00 H
|
| 95 |
+
ATOM 85 1HB ARG A 5 -0.894 -1.967 0.625 1.00 0.00 H
|
| 96 |
+
ATOM 86 2HB ARG A 5 0.856 -2.059 0.492 1.00 0.00 H
|
| 97 |
+
ATOM 87 1HG ARG A 5 1.119 -0.786 2.559 1.00 0.00 H
|
| 98 |
+
ATOM 88 2HG ARG A 5 -0.646 -0.588 2.679 1.00 0.00 H
|
| 99 |
+
ATOM 89 1HD ARG A 5 0.162 -3.386 2.366 1.00 0.00 H
|
| 100 |
+
ATOM 90 2HD ARG A 5 0.850 -2.621 3.816 1.00 0.00 H
|
| 101 |
+
ATOM 91 HE ARG A 5 -1.837 -1.897 3.778 1.00 0.00 H
|
| 102 |
+
ATOM 92 1HH1 ARG A 5 0.006 -4.903 3.910 1.00 0.00 H
|
| 103 |
+
ATOM 93 2HH1 ARG A 5 -1.231 -5.747 4.814 1.00 0.00 H
|
| 104 |
+
ATOM 94 1HH2 ARG A 5 -3.414 -3.003 4.941 1.00 0.00 H
|
| 105 |
+
ATOM 95 2HH2 ARG A 5 -3.162 -4.673 5.396 1.00 0.00 H
|
| 106 |
+
ATOM 96 N ALA A 6 2.039 -0.309 -1.366 1.00 0.00 N
|
| 107 |
+
ATOM 97 CA ALA A 6 3.431 -0.024 -1.706 1.00 0.00 C
|
| 108 |
+
ATOM 98 C ALA A 6 3.619 1.449 -2.057 1.00 0.00 C
|
| 109 |
+
ATOM 99 O ALA A 6 4.578 2.083 -1.610 1.00 0.00 O
|
| 110 |
+
ATOM 100 CB ALA A 6 3.886 -0.906 -2.866 1.00 0.00 C
|
| 111 |
+
ATOM 101 H ALA A 6 1.513 -0.950 -1.943 1.00 0.00 H
|
| 112 |
+
ATOM 102 HA ALA A 6 4.045 -0.245 -0.833 1.00 0.00 H
|
| 113 |
+
ATOM 103 1HB ALA A 6 4.925 -0.682 -3.108 1.00 0.00 H
|
| 114 |
+
ATOM 104 2HB ALA A 6 3.797 -1.955 -2.582 1.00 0.00 H
|
| 115 |
+
ATOM 105 3HB ALA A 6 3.262 -0.712 -3.737 1.00 0.00 H
|
| 116 |
+
ATOM 106 N ILE A 7 2.781 1.979 -2.800 1.00 0.00 N
|
| 117 |
+
ATOM 107 CA ILE A 7 2.877 3.383 -3.187 1.00 0.00 C
|
| 118 |
+
ATOM 108 C ILE A 7 2.493 4.271 -2.005 1.00 0.00 C
|
| 119 |
+
ATOM 109 O ILE A 7 3.138 5.291 -1.752 1.00 0.00 O
|
| 120 |
+
ATOM 110 CB ILE A 7 1.982 3.696 -4.406 1.00 0.00 C
|
| 121 |
+
ATOM 111 CG1 ILE A 7 2.480 2.939 -5.643 1.00 0.00 C
|
| 122 |
+
ATOM 112 CG2 ILE A 7 1.936 5.204 -4.669 1.00 0.00 C
|
| 123 |
+
ATOM 113 CD1 ILE A 7 1.566 3.063 -6.854 1.00 0.00 C
|
| 124 |
+
ATOM 114 H ILE A 7 2.011 1.425 -3.147 1.00 0.00 H
|
| 125 |
+
ATOM 115 HA ILE A 7 3.910 3.596 -3.460 1.00 0.00 H
|
| 126 |
+
ATOM 116 HB ILE A 7 0.970 3.341 -4.215 1.00 0.00 H
|
| 127 |
+
ATOM 117 1HG1 ILE A 7 3.466 3.308 -5.922 1.00 0.00 H
|
| 128 |
+
ATOM 118 2HG1 ILE A 7 2.584 1.880 -5.404 1.00 0.00 H
|
| 129 |
+
ATOM 119 1HG2 ILE A 7 1.301 5.404 -5.532 1.00 0.00 H
|
| 130 |
+
ATOM 120 2HG2 ILE A 7 1.531 5.713 -3.795 1.00 0.00 H
|
| 131 |
+
ATOM 121 3HG2 ILE A 7 2.944 5.570 -4.868 1.00 0.00 H
|
| 132 |
+
ATOM 122 1HD1 ILE A 7 1.987 2.500 -7.687 1.00 0.00 H
|
| 133 |
+
ATOM 123 2HD1 ILE A 7 0.581 2.666 -6.609 1.00 0.00 H
|
| 134 |
+
ATOM 124 3HD1 ILE A 7 1.475 4.111 -7.135 1.00 0.00 H
|
| 135 |
+
ATOM 125 N ALA A 8 1.588 3.877 -1.279 1.00 0.00 N
|
| 136 |
+
ATOM 126 CA ALA A 8 1.157 4.656 -0.120 1.00 0.00 C
|
| 137 |
+
ATOM 127 C ALA A 8 2.246 4.699 0.948 1.00 0.00 C
|
| 138 |
+
ATOM 128 O ALA A 8 2.450 5.729 1.594 1.00 0.00 O
|
| 139 |
+
ATOM 129 CB ALA A 8 -0.130 4.076 0.461 1.00 0.00 C
|
| 140 |
+
ATOM 130 H ALA A 8 1.129 3.000 -1.481 1.00 0.00 H
|
| 141 |
+
ATOM 131 HA ALA A 8 0.967 5.677 -0.450 1.00 0.00 H
|
| 142 |
+
ATOM 132 1HB ALA A 8 -0.438 4.667 1.324 1.00 0.00 H
|
| 143 |
+
ATOM 133 2HB ALA A 8 -0.914 4.101 -0.295 1.00 0.00 H
|
| 144 |
+
ATOM 134 3HB ALA A 8 0.042 3.046 0.770 1.00 0.00 H
|
| 145 |
+
ATOM 135 N ASP A 9 2.841 3.579 1.147 1.00 0.00 N
|
| 146 |
+
ATOM 136 CA ASP A 9 3.979 3.581 2.062 1.00 0.00 C
|
| 147 |
+
ATOM 137 C ASP A 9 4.998 4.649 1.669 1.00 0.00 C
|
| 148 |
+
ATOM 138 O ASP A 9 5.544 5.340 2.531 1.00 0.00 O
|
| 149 |
+
ATOM 139 CB ASP A 9 4.645 2.204 2.093 1.00 0.00 C
|
| 150 |
+
ATOM 140 CG ASP A 9 3.852 1.180 2.885 1.00 0.00 C
|
| 151 |
+
ATOM 141 OD1 ASP A 9 2.979 1.572 3.689 1.00 0.00 O
|
| 152 |
+
ATOM 142 OD2 ASP A 9 4.104 -0.032 2.705 1.00 0.00 O
|
| 153 |
+
ATOM 143 H ASP A 9 2.564 2.712 0.708 1.00 0.00 H
|
| 154 |
+
ATOM 144 HA ASP A 9 3.617 3.815 3.064 1.00 0.00 H
|
| 155 |
+
ATOM 145 1HB ASP A 9 4.768 1.836 1.074 1.00 0.00 H
|
| 156 |
+
ATOM 146 2HB ASP A 9 5.639 2.290 2.533 1.00 0.00 H
|
| 157 |
+
ATOM 147 N PHE A 10 5.108 4.740 0.479 1.00 0.00 N
|
| 158 |
+
ATOM 148 CA PHE A 10 6.019 5.773 0.001 1.00 0.00 C
|
| 159 |
+
ATOM 149 C PHE A 10 5.518 7.159 0.389 1.00 0.00 C
|
| 160 |
+
ATOM 150 O PHE A 10 6.298 8.007 0.827 1.00 0.00 O
|
| 161 |
+
ATOM 151 CB PHE A 10 6.187 5.683 -1.519 1.00 0.00 C
|
| 162 |
+
ATOM 152 CG PHE A 10 7.575 5.295 -1.955 1.00 0.00 C
|
| 163 |
+
ATOM 153 CD1 PHE A 10 8.579 6.250 -2.054 1.00 0.00 C
|
| 164 |
+
ATOM 154 CD2 PHE A 10 7.875 3.975 -2.264 1.00 0.00 C
|
| 165 |
+
ATOM 155 CE1 PHE A 10 9.864 5.895 -2.457 1.00 0.00 C
|
| 166 |
+
ATOM 156 CE2 PHE A 10 9.157 3.612 -2.667 1.00 0.00 C
|
| 167 |
+
ATOM 157 CZ PHE A 10 10.149 4.574 -2.764 1.00 0.00 C
|
| 168 |
+
ATOM 158 H PHE A 10 4.623 4.162 -0.193 1.00 0.00 H
|
| 169 |
+
ATOM 159 HA PHE A 10 6.993 5.619 0.468 1.00 0.00 H
|
| 170 |
+
ATOM 160 1HB PHE A 10 5.488 4.950 -1.919 1.00 0.00 H
|
| 171 |
+
ATOM 161 2HB PHE A 10 5.946 6.645 -1.969 1.00 0.00 H
|
| 172 |
+
ATOM 162 HD1 PHE A 10 8.352 7.288 -1.811 1.00 0.00 H
|
| 173 |
+
ATOM 163 HD2 PHE A 10 7.093 3.219 -2.188 1.00 0.00 H
|
| 174 |
+
ATOM 164 HE1 PHE A 10 10.641 6.655 -2.530 1.00 0.00 H
|
| 175 |
+
ATOM 165 HE2 PHE A 10 9.381 2.573 -2.907 1.00 0.00 H
|
| 176 |
+
ATOM 166 HZ PHE A 10 11.151 4.292 -3.083 1.00 0.00 H
|
| 177 |
+
ATOM 167 N PHE A 11 4.220 7.264 0.588 1.00 0.00 N
|
| 178 |
+
ATOM 168 CA PHE A 11 3.616 8.567 0.837 1.00 0.00 C
|
| 179 |
+
ATOM 169 C PHE A 11 3.045 8.638 2.249 1.00 0.00 C
|
| 180 |
+
ATOM 170 O PHE A 11 2.638 9.708 2.706 1.00 0.00 O
|
| 181 |
+
ATOM 171 CB PHE A 11 2.516 8.856 -0.189 1.00 0.00 C
|
| 182 |
+
ATOM 172 CG PHE A 11 3.032 9.082 -1.585 1.00 0.00 C
|
| 183 |
+
ATOM 173 CD1 PHE A 11 3.567 10.310 -1.952 1.00 0.00 C
|
| 184 |
+
ATOM 174 CD2 PHE A 11 2.982 8.065 -2.529 1.00 0.00 C
|
| 185 |
+
ATOM 175 CE1 PHE A 11 4.046 10.522 -3.243 1.00 0.00 C
|
| 186 |
+
ATOM 176 CE2 PHE A 11 3.459 8.269 -3.821 1.00 0.00 C
|
| 187 |
+
ATOM 177 CZ PHE A 11 3.989 9.499 -4.176 1.00 0.00 C
|
| 188 |
+
ATOM 178 H PHE A 11 3.631 6.444 0.570 1.00 0.00 H
|
| 189 |
+
ATOM 179 HA PHE A 11 4.389 9.331 0.742 1.00 0.00 H
|
| 190 |
+
ATOM 180 1HB PHE A 11 1.816 8.022 -0.216 1.00 0.00 H
|
| 191 |
+
ATOM 181 2HB PHE A 11 1.959 9.741 0.115 1.00 0.00 H
|
| 192 |
+
ATOM 182 HD1 PHE A 11 3.610 11.113 -1.216 1.00 0.00 H
|
| 193 |
+
ATOM 183 HD2 PHE A 11 2.564 7.097 -2.249 1.00 0.00 H
|
| 194 |
+
ATOM 184 HE1 PHE A 11 4.464 11.490 -3.516 1.00 0.00 H
|
| 195 |
+
ATOM 185 HE2 PHE A 11 3.415 7.463 -4.554 1.00 0.00 H
|
| 196 |
+
ATOM 186 HZ PHE A 11 4.359 9.661 -5.187 1.00 0.00 H
|
| 197 |
+
ATOM 187 N GLY A 12 2.940 7.493 2.897 1.00 0.00 N
|
| 198 |
+
ATOM 188 CA GLY A 12 2.388 7.415 4.240 1.00 0.00 C
|
| 199 |
+
ATOM 189 C GLY A 12 0.871 7.437 4.264 1.00 0.00 C
|
| 200 |
+
ATOM 190 O GLY A 12 0.268 8.107 5.105 1.00 0.00 O
|
| 201 |
+
ATOM 191 H GLY A 12 3.253 6.646 2.444 1.00 0.00 H
|
| 202 |
+
ATOM 192 1HA GLY A 12 2.732 6.500 4.722 1.00 0.00 H
|
| 203 |
+
ATOM 193 2HA GLY A 12 2.758 8.249 4.834 1.00 0.00 H
|
| 204 |
+
ATOM 194 N LEU A 13 0.179 6.660 3.493 1.00 0.00 N
|
| 205 |
+
ATOM 195 CA LEU A 13 -1.276 6.605 3.408 1.00 0.00 C
|
| 206 |
+
ATOM 196 C LEU A 13 -1.785 5.196 3.694 1.00 0.00 C
|
| 207 |
+
ATOM 197 O LEU A 13 -1.104 4.213 3.393 1.00 0.00 O
|
| 208 |
+
ATOM 198 CB LEU A 13 -1.750 7.060 2.026 1.00 0.00 C
|
| 209 |
+
ATOM 199 CG LEU A 13 -1.369 8.483 1.613 1.00 0.00 C
|
| 210 |
+
ATOM 200 CD1 LEU A 13 -1.705 8.717 0.144 1.00 0.00 C
|
| 211 |
+
ATOM 201 CD2 LEU A 13 -2.077 9.504 2.498 1.00 0.00 C
|
| 212 |
+
ATOM 202 H LEU A 13 0.729 6.047 2.909 1.00 0.00 H
|
| 213 |
+
ATOM 203 HA LEU A 13 -1.692 7.278 4.157 1.00 0.00 H
|
| 214 |
+
ATOM 204 1HB LEU A 13 -1.340 6.383 1.278 1.00 0.00 H
|
| 215 |
+
ATOM 205 2HB LEU A 13 -2.837 6.991 1.991 1.00 0.00 H
|
| 216 |
+
ATOM 206 HG LEU A 13 -0.291 8.615 1.713 1.00 0.00 H
|
| 217 |
+
ATOM 207 1HD1 LEU A 13 -1.428 9.734 -0.135 1.00 0.00 H
|
| 218 |
+
ATOM 208 2HD1 LEU A 13 -1.152 8.009 -0.473 1.00 0.00 H
|
| 219 |
+
ATOM 209 3HD1 LEU A 13 -2.774 8.577 -0.011 1.00 0.00 H
|
| 220 |
+
ATOM 210 1HD2 LEU A 13 -1.794 10.511 2.190 1.00 0.00 H
|
| 221 |
+
ATOM 211 2HD2 LEU A 13 -3.156 9.385 2.400 1.00 0.00 H
|
| 222 |
+
ATOM 212 3HD2 LEU A 13 -1.788 9.347 3.537 1.00 0.00 H
|
| 223 |
+
ATOM 213 N GLU A 14 -3.236 4.950 4.157 1.00 0.00 N
|
| 224 |
+
ATOM 214 CA GLU A 14 -3.914 3.694 4.462 1.00 0.00 C
|
| 225 |
+
ATOM 215 C GLU A 14 -4.634 3.143 3.234 1.00 0.00 C
|
| 226 |
+
ATOM 216 O GLU A 14 -5.338 3.878 2.539 1.00 0.00 O
|
| 227 |
+
ATOM 217 CB GLU A 14 -4.906 3.883 5.613 1.00 0.00 C
|
| 228 |
+
ATOM 218 CG GLU A 14 -4.246 4.030 6.976 1.00 0.00 C
|
| 229 |
+
ATOM 219 CD GLU A 14 -5.118 4.752 7.990 1.00 0.00 C
|
| 230 |
+
ATOM 220 OE1 GLU A 14 -4.758 4.780 9.189 1.00 0.00 O
|
| 231 |
+
ATOM 221 OE2 GLU A 14 -6.171 5.292 7.584 1.00 0.00 O
|
| 232 |
+
ATOM 222 H GLU A 14 -3.745 5.818 4.245 1.00 0.00 H
|
| 233 |
+
ATOM 223 HA GLU A 14 -3.165 2.961 4.765 1.00 0.00 H
|
| 234 |
+
ATOM 224 1HB GLU A 14 -5.510 4.772 5.430 1.00 0.00 H
|
| 235 |
+
ATOM 225 2HB GLU A 14 -5.583 3.030 5.654 1.00 0.00 H
|
| 236 |
+
ATOM 226 1HG GLU A 14 -4.010 3.039 7.362 1.00 0.00 H
|
| 237 |
+
ATOM 227 2HG GLU A 14 -3.311 4.576 6.858 1.00 0.00 H
|
| 238 |
+
ATOM 228 N MET A 15 -4.447 1.616 2.930 1.00 0.00 N
|
| 239 |
+
ATOM 229 CA MET A 15 -5.048 1.237 1.654 1.00 0.00 C
|
| 240 |
+
ATOM 230 C MET A 15 -4.853 -0.250 1.381 1.00 0.00 C
|
| 241 |
+
ATOM 231 O MET A 15 -4.303 -0.976 2.209 1.00 0.00 O
|
| 242 |
+
ATOM 232 CB MET A 15 -4.452 2.062 0.512 1.00 0.00 C
|
| 243 |
+
ATOM 233 CG MET A 15 -4.607 3.563 0.694 1.00 0.00 C
|
| 244 |
+
ATOM 234 SD MET A 15 -4.043 4.511 -0.772 1.00 0.00 S
|
| 245 |
+
ATOM 235 CE MET A 15 -5.546 5.460 -1.137 1.00 0.00 C
|
| 246 |
+
ATOM 236 H MET A 15 -3.985 0.910 3.485 1.00 0.00 H
|
| 247 |
+
ATOM 237 HA MET A 15 -6.119 1.435 1.704 1.00 0.00 H
|
| 248 |
+
ATOM 238 1HB MET A 15 -3.390 1.839 0.418 1.00 0.00 H
|
| 249 |
+
ATOM 239 2HB MET A 15 -4.930 1.782 -0.428 1.00 0.00 H
|
| 250 |
+
ATOM 240 1HG MET A 15 -5.654 3.801 0.878 1.00 0.00 H
|
| 251 |
+
ATOM 241 2HG MET A 15 -4.027 3.886 1.558 1.00 0.00 H
|
| 252 |
+
ATOM 242 1HE MET A 15 -5.374 6.094 -2.007 1.00 0.00 H
|
| 253 |
+
ATOM 243 2HE MET A 15 -6.369 4.774 -1.343 1.00 0.00 H
|
| 254 |
+
ATOM 244 3HE MET A 15 -5.800 6.083 -0.279 1.00 0.00 H
|
| 255 |
+
TER
|
| 256 |
+
score 148.294
|
| 257 |
+
silent_score 148.294
|
| 258 |
+
time 0
|
| 259 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_103_141_0001.pdb
ADDED
|
@@ -0,0 +1,263 @@
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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 LEU A 15 1.20
|
| 11 |
+
ATOM 1 N VAL A 1 10.293 1.204 7.128 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA VAL A 1 11.487 1.622 7.855 1.00 0.00 C
|
| 13 |
+
ATOM 3 C VAL A 1 11.340 1.272 9.335 1.00 0.00 C
|
| 14 |
+
ATOM 4 O VAL A 1 12.307 0.883 9.990 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB VAL A 1 11.752 3.135 7.690 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG1 VAL A 1 12.800 3.613 8.693 1.00 0.00 C
|
| 17 |
+
ATOM 7 CG2 VAL A 1 12.195 3.445 6.261 1.00 0.00 C
|
| 18 |
+
ATOM 8 H VAL A 1 9.601 1.896 6.879 1.00 0.00 H
|
| 19 |
+
ATOM 9 HA VAL A 1 12.344 1.082 7.452 1.00 0.00 H
|
| 20 |
+
ATOM 10 HB VAL A 1 10.834 3.681 7.909 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HG1 VAL A 1 12.971 4.682 8.559 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HG1 VAL A 1 12.445 3.427 9.706 1.00 0.00 H
|
| 23 |
+
ATOM 13 3HG1 VAL A 1 13.733 3.074 8.529 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HG2 VAL A 1 12.377 4.515 6.161 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HG2 VAL A 1 13.111 2.898 6.037 1.00 0.00 H
|
| 26 |
+
ATOM 16 3HG2 VAL A 1 11.413 3.143 5.564 1.00 0.00 H
|
| 27 |
+
ATOM 17 N ASN A 2 10.179 1.350 10.050 1.00 0.00 N
|
| 28 |
+
ATOM 18 CA ASN A 2 9.954 0.968 11.440 1.00 0.00 C
|
| 29 |
+
ATOM 19 C ASN A 2 10.768 -0.264 11.822 1.00 0.00 C
|
| 30 |
+
ATOM 20 O ASN A 2 11.232 -0.380 12.958 1.00 0.00 O
|
| 31 |
+
ATOM 21 CB ASN A 2 8.465 0.721 11.695 1.00 0.00 C
|
| 32 |
+
ATOM 22 CG ASN A 2 7.725 1.981 12.099 1.00 0.00 C
|
| 33 |
+
ATOM 23 OD1 ASN A 2 8.337 3.021 12.353 1.00 0.00 O
|
| 34 |
+
ATOM 24 ND2 ASN A 2 6.401 1.897 12.161 1.00 0.00 N
|
| 35 |
+
ATOM 25 H ASN A 2 9.410 1.723 9.512 1.00 0.00 H
|
| 36 |
+
ATOM 26 HA ASN A 2 10.286 1.785 12.082 1.00 0.00 H
|
| 37 |
+
ATOM 27 1HB ASN A 2 8.003 0.316 10.793 1.00 0.00 H
|
| 38 |
+
ATOM 28 2HB ASN A 2 8.349 -0.022 12.484 1.00 0.00 H
|
| 39 |
+
ATOM 29 1HD2 ASN A 2 5.861 2.697 12.422 1.00 0.00 H
|
| 40 |
+
ATOM 30 2HD2 ASN A 2 5.944 1.034 11.947 1.00 0.00 H
|
| 41 |
+
ATOM 31 N GLY A 3 11.049 -0.881 10.864 1.00 0.00 N
|
| 42 |
+
ATOM 32 CA GLY A 3 11.929 -1.986 11.212 1.00 0.00 C
|
| 43 |
+
ATOM 33 C GLY A 3 13.400 -1.630 11.113 1.00 0.00 C
|
| 44 |
+
ATOM 34 O GLY A 3 14.243 -2.276 11.739 1.00 0.00 O
|
| 45 |
+
ATOM 35 H GLY A 3 10.778 -0.753 9.899 1.00 0.00 H
|
| 46 |
+
ATOM 36 1HA GLY A 3 11.717 -2.314 12.230 1.00 0.00 H
|
| 47 |
+
ATOM 37 2HA GLY A 3 11.729 -2.831 10.554 1.00 0.00 H
|
| 48 |
+
ATOM 38 N LEU A 4 13.592 -0.427 10.587 1.00 0.00 N
|
| 49 |
+
ATOM 39 CA LEU A 4 14.977 -0.188 10.196 1.00 0.00 C
|
| 50 |
+
ATOM 40 C LEU A 4 15.476 1.143 10.748 1.00 0.00 C
|
| 51 |
+
ATOM 41 O LEU A 4 16.600 1.231 11.247 1.00 0.00 O
|
| 52 |
+
ATOM 42 CB LEU A 4 15.114 -0.206 8.671 1.00 0.00 C
|
| 53 |
+
ATOM 43 CG LEU A 4 14.938 -1.564 7.990 1.00 0.00 C
|
| 54 |
+
ATOM 44 CD1 LEU A 4 14.888 -1.394 6.475 1.00 0.00 C
|
| 55 |
+
ATOM 45 CD2 LEU A 4 16.063 -2.513 8.390 1.00 0.00 C
|
| 56 |
+
ATOM 46 H LEU A 4 12.907 0.300 10.440 1.00 0.00 H
|
| 57 |
+
ATOM 47 HA LEU A 4 15.595 -0.983 10.611 1.00 0.00 H
|
| 58 |
+
ATOM 48 1HB LEU A 4 14.372 0.469 8.248 1.00 0.00 H
|
| 59 |
+
ATOM 49 2HB LEU A 4 16.104 0.165 8.407 1.00 0.00 H
|
| 60 |
+
ATOM 50 HG LEU A 4 13.984 -2.000 8.289 1.00 0.00 H
|
| 61 |
+
ATOM 51 1HD1 LEU A 4 14.762 -2.369 6.003 1.00 0.00 H
|
| 62 |
+
ATOM 52 2HD1 LEU A 4 14.048 -0.752 6.208 1.00 0.00 H
|
| 63 |
+
ATOM 53 3HD1 LEU A 4 15.816 -0.941 6.129 1.00 0.00 H
|
| 64 |
+
ATOM 54 1HD2 LEU A 4 15.921 -3.475 7.896 1.00 0.00 H
|
| 65 |
+
ATOM 55 2HD2 LEU A 4 17.021 -2.089 8.089 1.00 0.00 H
|
| 66 |
+
ATOM 56 3HD2 LEU A 4 16.052 -2.655 9.471 1.00 0.00 H
|
| 67 |
+
ATOM 57 N ILE A 5 14.480 2.146 11.002 1.00 0.00 N
|
| 68 |
+
ATOM 58 CA ILE A 5 14.817 3.506 11.409 1.00 0.00 C
|
| 69 |
+
ATOM 59 C ILE A 5 13.552 4.360 11.455 1.00 0.00 C
|
| 70 |
+
ATOM 60 O ILE A 5 12.521 3.983 10.892 1.00 0.00 O
|
| 71 |
+
ATOM 61 CB ILE A 5 15.857 4.140 10.458 1.00 0.00 C
|
| 72 |
+
ATOM 62 CG1 ILE A 5 15.305 4.204 9.030 1.00 0.00 C
|
| 73 |
+
ATOM 63 CG2 ILE A 5 17.175 3.360 10.502 1.00 0.00 C
|
| 74 |
+
ATOM 64 CD1 ILE A 5 16.157 5.027 8.073 1.00 0.00 C
|
| 75 |
+
ATOM 65 H ILE A 5 13.509 1.892 10.892 1.00 0.00 H
|
| 76 |
+
ATOM 66 HA ILE A 5 15.248 3.471 12.409 1.00 0.00 H
|
| 77 |
+
ATOM 67 HB ILE A 5 16.046 5.169 10.760 1.00 0.00 H
|
| 78 |
+
ATOM 68 1HG1 ILE A 5 15.220 3.195 8.627 1.00 0.00 H
|
| 79 |
+
ATOM 69 2HG1 ILE A 5 14.303 4.634 9.046 1.00 0.00 H
|
| 80 |
+
ATOM 70 1HG2 ILE A 5 17.894 3.822 9.825 1.00 0.00 H
|
| 81 |
+
ATOM 71 2HG2 ILE A 5 17.572 3.373 11.516 1.00 0.00 H
|
| 82 |
+
ATOM 72 3HG2 ILE A 5 16.998 2.329 10.195 1.00 0.00 H
|
| 83 |
+
ATOM 73 1HD1 ILE A 5 15.699 5.024 7.084 1.00 0.00 H
|
| 84 |
+
ATOM 74 2HD1 ILE A 5 16.226 6.053 8.437 1.00 0.00 H
|
| 85 |
+
ATOM 75 3HD1 ILE A 5 17.155 4.595 8.012 1.00 0.00 H
|
| 86 |
+
ATOM 76 N LYS A 6 13.458 5.648 12.023 1.00 0.00 N
|
| 87 |
+
ATOM 77 CA LYS A 6 12.414 6.661 12.154 1.00 0.00 C
|
| 88 |
+
ATOM 78 C LYS A 6 12.367 7.563 10.924 1.00 0.00 C
|
| 89 |
+
ATOM 79 O LYS A 6 13.390 8.114 10.513 1.00 0.00 O
|
| 90 |
+
ATOM 80 CB LYS A 6 12.635 7.501 13.412 1.00 0.00 C
|
| 91 |
+
ATOM 81 CG LYS A 6 11.502 8.470 13.716 1.00 0.00 C
|
| 92 |
+
ATOM 82 CD LYS A 6 11.645 9.080 15.105 1.00 0.00 C
|
| 93 |
+
ATOM 83 CE LYS A 6 10.546 10.096 15.386 1.00 0.00 C
|
| 94 |
+
ATOM 84 NZ LYS A 6 10.653 10.659 16.765 1.00 0.00 N
|
| 95 |
+
ATOM 85 H LYS A 6 14.374 5.833 12.407 1.00 0.00 H
|
| 96 |
+
ATOM 86 HA LYS A 6 11.451 6.156 12.238 1.00 0.00 H
|
| 97 |
+
ATOM 87 1HB LYS A 6 12.757 6.843 14.272 1.00 0.00 H
|
| 98 |
+
ATOM 88 2HB LYS A 6 13.554 8.077 13.308 1.00 0.00 H
|
| 99 |
+
ATOM 89 1HG LYS A 6 11.501 9.272 12.977 1.00 0.00 H
|
| 100 |
+
ATOM 90 2HG LYS A 6 10.549 7.945 13.658 1.00 0.00 H
|
| 101 |
+
ATOM 91 1HD LYS A 6 11.597 8.290 15.856 1.00 0.00 H
|
| 102 |
+
ATOM 92 2HD LYS A 6 12.612 9.576 15.187 1.00 0.00 H
|
| 103 |
+
ATOM 93 1HE LYS A 6 10.611 10.910 14.666 1.00 0.00 H
|
| 104 |
+
ATOM 94 2HE LYS A 6 9.572 9.619 15.275 1.00 0.00 H
|
| 105 |
+
ATOM 95 1HZ LYS A 6 9.910 11.327 16.915 1.00 0.00 H
|
| 106 |
+
ATOM 96 2HZ LYS A 6 10.576 9.912 17.441 1.00 0.00 H
|
| 107 |
+
ATOM 97 3HZ LYS A 6 11.545 11.119 16.873 1.00 0.00 H
|
| 108 |
+
ATOM 98 N VAL A 7 11.250 7.519 10.311 1.00 0.00 N
|
| 109 |
+
ATOM 99 CA VAL A 7 11.006 8.384 9.161 1.00 0.00 C
|
| 110 |
+
ATOM 100 C VAL A 7 9.592 8.958 9.237 1.00 0.00 C
|
| 111 |
+
ATOM 101 O VAL A 7 8.691 8.331 9.798 1.00 0.00 O
|
| 112 |
+
ATOM 102 CB VAL A 7 11.203 7.627 7.829 1.00 0.00 C
|
| 113 |
+
ATOM 103 CG1 VAL A 7 12.689 7.478 7.508 1.00 0.00 C
|
| 114 |
+
ATOM 104 CG2 VAL A 7 10.527 6.259 7.888 1.00 0.00 C
|
| 115 |
+
ATOM 105 H VAL A 7 10.523 6.886 10.614 1.00 0.00 H
|
| 116 |
+
ATOM 106 HA VAL A 7 11.719 9.209 9.191 1.00 0.00 H
|
| 117 |
+
ATOM 107 HB VAL A 7 10.762 8.211 7.021 1.00 0.00 H
|
| 118 |
+
ATOM 108 1HG1 VAL A 7 12.806 6.942 6.566 1.00 0.00 H
|
| 119 |
+
ATOM 109 2HG1 VAL A 7 13.143 8.465 7.422 1.00 0.00 H
|
| 120 |
+
ATOM 110 3HG1 VAL A 7 13.179 6.919 8.305 1.00 0.00 H
|
| 121 |
+
ATOM 111 1HG2 VAL A 7 10.675 5.739 6.942 1.00 0.00 H
|
| 122 |
+
ATOM 112 2HG2 VAL A 7 10.963 5.672 8.697 1.00 0.00 H
|
| 123 |
+
ATOM 113 3HG2 VAL A 7 9.460 6.388 8.068 1.00 0.00 H
|
| 124 |
+
ATOM 114 N GLU A 8 9.367 10.184 8.548 1.00 0.00 N
|
| 125 |
+
ATOM 115 CA GLU A 8 8.256 11.126 8.646 1.00 0.00 C
|
| 126 |
+
ATOM 116 C GLU A 8 7.176 10.814 7.614 1.00 0.00 C
|
| 127 |
+
ATOM 117 O GLU A 8 5.995 11.084 7.843 1.00 0.00 O
|
| 128 |
+
ATOM 118 CB GLU A 8 8.752 12.564 8.469 1.00 0.00 C
|
| 129 |
+
ATOM 119 CG GLU A 8 9.607 13.065 9.624 1.00 0.00 C
|
| 130 |
+
ATOM 120 CD GLU A 8 9.997 14.529 9.491 1.00 0.00 C
|
| 131 |
+
ATOM 121 OE1 GLU A 8 10.408 15.142 10.502 1.00 0.00 O
|
| 132 |
+
ATOM 122 OE2 GLU A 8 9.889 15.067 8.367 1.00 0.00 O
|
| 133 |
+
ATOM 123 H GLU A 8 10.123 10.380 7.908 1.00 0.00 H
|
| 134 |
+
ATOM 124 HA GLU A 8 7.809 11.032 9.636 1.00 0.00 H
|
| 135 |
+
ATOM 125 1HB GLU A 8 9.340 12.636 7.554 1.00 0.00 H
|
| 136 |
+
ATOM 126 2HB GLU A 8 7.898 13.233 8.363 1.00 0.00 H
|
| 137 |
+
ATOM 127 1HG GLU A 8 9.055 12.934 10.554 1.00 0.00 H
|
| 138 |
+
ATOM 128 2HG GLU A 8 10.511 12.460 9.682 1.00 0.00 H
|
| 139 |
+
ATOM 129 N ASN A 9 7.479 10.014 6.700 1.00 0.00 N
|
| 140 |
+
ATOM 130 CA ASN A 9 6.515 9.608 5.683 1.00 0.00 C
|
| 141 |
+
ATOM 131 C ASN A 9 5.825 8.299 6.056 1.00 0.00 C
|
| 142 |
+
ATOM 132 O ASN A 9 6.488 7.291 6.303 1.00 0.00 O
|
| 143 |
+
ATOM 133 CB ASN A 9 7.195 9.479 4.319 1.00 0.00 C
|
| 144 |
+
ATOM 134 CG ASN A 9 6.212 9.197 3.200 1.00 0.00 C
|
| 145 |
+
ATOM 135 OD1 ASN A 9 5.694 8.083 3.079 1.00 0.00 O
|
| 146 |
+
ATOM 136 ND2 ASN A 9 5.948 10.202 2.374 1.00 0.00 N
|
| 147 |
+
ATOM 137 H ASN A 9 8.417 9.640 6.666 1.00 0.00 H
|
| 148 |
+
ATOM 138 HA ASN A 9 5.741 10.374 5.615 1.00 0.00 H
|
| 149 |
+
ATOM 139 1HB ASN A 9 7.731 10.401 4.091 1.00 0.00 H
|
| 150 |
+
ATOM 140 2HB ASN A 9 7.929 8.673 4.353 1.00 0.00 H
|
| 151 |
+
ATOM 141 1HD2 ASN A 9 5.306 10.072 1.617 1.00 0.00 H
|
| 152 |
+
ATOM 142 2HD2 ASN A 9 6.390 11.088 2.508 1.00 0.00 H
|
| 153 |
+
ATOM 143 N LYS A 10 4.416 8.255 5.752 1.00 0.00 N
|
| 154 |
+
ATOM 144 CA LYS A 10 3.663 7.138 6.316 1.00 0.00 C
|
| 155 |
+
ATOM 145 C LYS A 10 4.003 5.831 5.605 1.00 0.00 C
|
| 156 |
+
ATOM 146 O LYS A 10 4.204 4.801 6.251 1.00 0.00 O
|
| 157 |
+
ATOM 147 CB LYS A 10 2.160 7.406 6.230 1.00 0.00 C
|
| 158 |
+
ATOM 148 CG LYS A 10 1.631 8.322 7.323 1.00 0.00 C
|
| 159 |
+
ATOM 149 CD LYS A 10 0.109 8.390 7.308 1.00 0.00 C
|
| 160 |
+
ATOM 150 CE LYS A 10 -0.422 9.299 8.408 1.00 0.00 C
|
| 161 |
+
ATOM 151 NZ LYS A 10 -1.914 9.367 8.398 1.00 0.00 N
|
| 162 |
+
ATOM 152 H LYS A 10 3.933 8.937 5.185 1.00 0.00 H
|
| 163 |
+
ATOM 153 HA LYS A 10 3.938 7.030 7.366 1.00 0.00 H
|
| 164 |
+
ATOM 154 1HB LYS A 10 1.926 7.859 5.266 1.00 0.00 H
|
| 165 |
+
ATOM 155 2HB LYS A 10 1.618 6.462 6.288 1.00 0.00 H
|
| 166 |
+
ATOM 156 1HG LYS A 10 1.958 7.954 8.296 1.00 0.00 H
|
| 167 |
+
ATOM 157 2HG LYS A 10 2.030 9.326 7.181 1.00 0.00 H
|
| 168 |
+
ATOM 158 1HD LYS A 10 -0.229 8.769 6.343 1.00 0.00 H
|
| 169 |
+
ATOM 159 2HD LYS A 10 -0.301 7.390 7.450 1.00 0.00 H
|
| 170 |
+
ATOM 160 1HE LYS A 10 -0.092 8.928 9.377 1.00 0.00 H
|
| 171 |
+
ATOM 161 2HE LYS A 10 -0.023 10.304 8.274 1.00 0.00 H
|
| 172 |
+
ATOM 162 1HZ LYS A 10 -2.229 9.978 9.139 1.00 0.00 H
|
| 173 |
+
ATOM 163 2HZ LYS A 10 -2.229 9.727 7.508 1.00 0.00 H
|
| 174 |
+
ATOM 164 3HZ LYS A 10 -2.295 8.442 8.540 1.00 0.00 H
|
| 175 |
+
ATOM 165 N GLU A 11 3.900 6.027 4.175 1.00 0.00 N
|
| 176 |
+
ATOM 166 CA GLU A 11 4.245 4.844 3.392 1.00 0.00 C
|
| 177 |
+
ATOM 167 C GLU A 11 5.676 4.394 3.674 1.00 0.00 C
|
| 178 |
+
ATOM 168 O GLU A 11 5.931 3.203 3.868 1.00 0.00 O
|
| 179 |
+
ATOM 169 CB GLU A 11 4.065 5.117 1.897 1.00 0.00 C
|
| 180 |
+
ATOM 170 CG GLU A 11 4.064 3.861 1.038 1.00 0.00 C
|
| 181 |
+
ATOM 171 CD GLU A 11 3.658 4.121 -0.404 1.00 0.00 C
|
| 182 |
+
ATOM 172 OE1 GLU A 11 3.651 3.166 -1.214 1.00 0.00 O
|
| 183 |
+
ATOM 173 OE2 GLU A 11 3.345 5.288 -0.727 1.00 0.00 O
|
| 184 |
+
ATOM 174 H GLU A 11 3.623 6.871 3.695 1.00 0.00 H
|
| 185 |
+
ATOM 175 HA GLU A 11 3.577 4.032 3.680 1.00 0.00 H
|
| 186 |
+
ATOM 176 1HB GLU A 11 3.123 5.641 1.734 1.00 0.00 H
|
| 187 |
+
ATOM 177 2HB GLU A 11 4.867 5.767 1.547 1.00 0.00 H
|
| 188 |
+
ATOM 178 1HG GLU A 11 5.064 3.427 1.046 1.00 0.00 H
|
| 189 |
+
ATOM 179 2HG GLU A 11 3.379 3.135 1.475 1.00 0.00 H
|
| 190 |
+
ATOM 180 N LEU A 12 6.531 5.102 3.759 1.00 0.00 N
|
| 191 |
+
ATOM 181 CA LEU A 12 7.927 4.816 4.071 1.00 0.00 C
|
| 192 |
+
ATOM 182 C LEU A 12 8.091 4.454 5.543 1.00 0.00 C
|
| 193 |
+
ATOM 183 O LEU A 12 8.889 3.578 5.886 1.00 0.00 O
|
| 194 |
+
ATOM 184 CB LEU A 12 8.811 6.017 3.727 1.00 0.00 C
|
| 195 |
+
ATOM 185 CG LEU A 12 9.122 6.227 2.244 1.00 0.00 C
|
| 196 |
+
ATOM 186 CD1 LEU A 12 9.880 7.535 2.042 1.00 0.00 C
|
| 197 |
+
ATOM 187 CD2 LEU A 12 9.920 5.050 1.693 1.00 0.00 C
|
| 198 |
+
ATOM 188 H LEU A 12 6.251 6.057 3.589 1.00 0.00 H
|
| 199 |
+
ATOM 189 HA LEU A 12 8.248 3.965 3.471 1.00 0.00 H
|
| 200 |
+
ATOM 190 1HB LEU A 12 8.324 6.921 4.089 1.00 0.00 H
|
| 201 |
+
ATOM 191 2HB LEU A 12 9.763 5.909 4.247 1.00 0.00 H
|
| 202 |
+
ATOM 192 HG LEU A 12 8.190 6.315 1.685 1.00 0.00 H
|
| 203 |
+
ATOM 193 1HD1 LEU A 12 10.094 7.671 0.982 1.00 0.00 H
|
| 204 |
+
ATOM 194 2HD1 LEU A 12 9.272 8.367 2.398 1.00 0.00 H
|
| 205 |
+
ATOM 195 3HD1 LEU A 12 10.815 7.503 2.600 1.00 0.00 H
|
| 206 |
+
ATOM 196 1HD2 LEU A 12 10.132 5.216 0.636 1.00 0.00 H
|
| 207 |
+
ATOM 197 2HD2 LEU A 12 10.858 4.958 2.241 1.00 0.00 H
|
| 208 |
+
ATOM 198 3HD2 LEU A 12 9.342 4.133 1.807 1.00 0.00 H
|
| 209 |
+
ATOM 199 N GLN A 13 7.341 4.822 6.458 1.00 0.00 N
|
| 210 |
+
ATOM 200 CA GLN A 13 7.347 4.551 7.892 1.00 0.00 C
|
| 211 |
+
ATOM 201 C GLN A 13 7.097 3.073 8.173 1.00 0.00 C
|
| 212 |
+
ATOM 202 O GLN A 13 7.748 2.480 9.036 1.00 0.00 O
|
| 213 |
+
ATOM 203 CB GLN A 13 6.299 5.406 8.605 1.00 0.00 C
|
| 214 |
+
ATOM 204 CG GLN A 13 6.892 6.493 9.492 1.00 0.00 C
|
| 215 |
+
ATOM 205 CD GLN A 13 5.833 7.378 10.124 1.00 0.00 C
|
| 216 |
+
ATOM 206 OE1 GLN A 13 4.634 7.100 10.025 1.00 0.00 O
|
| 217 |
+
ATOM 207 NE2 GLN A 13 6.269 8.450 10.776 1.00 0.00 N
|
| 218 |
+
ATOM 208 H GLN A 13 6.618 5.412 6.072 1.00 0.00 H
|
| 219 |
+
ATOM 209 HA GLN A 13 8.330 4.805 8.288 1.00 0.00 H
|
| 220 |
+
ATOM 210 1HB GLN A 13 5.655 5.884 7.866 1.00 0.00 H
|
| 221 |
+
ATOM 211 2HB GLN A 13 5.669 4.768 9.224 1.00 0.00 H
|
| 222 |
+
ATOM 212 1HG GLN A 13 7.463 6.023 10.293 1.00 0.00 H
|
| 223 |
+
ATOM 213 2HG GLN A 13 7.545 7.124 8.889 1.00 0.00 H
|
| 224 |
+
ATOM 214 1HE2 GLN A 13 5.616 9.070 11.213 1.00 0.00 H
|
| 225 |
+
ATOM 215 2HE2 GLN A 13 7.250 8.638 10.831 1.00 0.00 H
|
| 226 |
+
ATOM 216 N ASN A 14 6.252 2.590 7.323 1.00 0.00 N
|
| 227 |
+
ATOM 217 CA ASN A 14 5.956 1.183 7.567 1.00 0.00 C
|
| 228 |
+
ATOM 218 C ASN A 14 7.161 0.296 7.268 1.00 0.00 C
|
| 229 |
+
ATOM 219 O ASN A 14 7.437 -0.654 8.003 1.00 0.00 O
|
| 230 |
+
ATOM 220 CB ASN A 14 4.750 0.736 6.739 1.00 0.00 C
|
| 231 |
+
ATOM 221 CG ASN A 14 3.440 1.279 7.276 1.00 0.00 C
|
| 232 |
+
ATOM 222 OD1 ASN A 14 3.365 1.738 8.419 1.00 0.00 O
|
| 233 |
+
ATOM 223 ND2 ASN A 14 2.398 1.233 6.454 1.00 0.00 N
|
| 234 |
+
ATOM 224 H ASN A 14 5.802 3.061 6.551 1.00 0.00 H
|
| 235 |
+
ATOM 225 HA ASN A 14 5.718 1.058 8.624 1.00 0.00 H
|
| 236 |
+
ATOM 226 1HB ASN A 14 4.873 1.070 5.708 1.00 0.00 H
|
| 237 |
+
ATOM 227 2HB ASN A 14 4.700 -0.353 6.727 1.00 0.00 H
|
| 238 |
+
ATOM 228 1HD2 ASN A 14 1.508 1.577 6.755 1.00 0.00 H
|
| 239 |
+
ATOM 229 2HD2 ASN A 14 2.503 0.854 5.535 1.00 0.00 H
|
| 240 |
+
ATOM 230 N LEU A 15 7.721 0.609 6.276 1.00 0.00 N
|
| 241 |
+
ATOM 231 CA LEU A 15 8.887 -0.161 5.855 1.00 0.00 C
|
| 242 |
+
ATOM 232 C LEU A 15 10.064 0.078 6.795 1.00 0.00 C
|
| 243 |
+
ATOM 233 O LEU A 15 10.752 -0.861 7.195 1.00 0.00 O
|
| 244 |
+
ATOM 234 CB LEU A 15 9.281 0.203 4.422 1.00 0.00 C
|
| 245 |
+
ATOM 235 CG LEU A 15 10.471 -0.556 3.832 1.00 0.00 C
|
| 246 |
+
ATOM 236 CD1 LEU A 15 10.098 -2.013 3.581 1.00 0.00 C
|
| 247 |
+
ATOM 237 CD2 LEU A 15 10.946 0.109 2.545 1.00 0.00 C
|
| 248 |
+
ATOM 238 H LEU A 15 7.418 1.391 5.713 1.00 0.00 H
|
| 249 |
+
ATOM 239 HA LEU A 15 8.632 -1.220 5.888 1.00 0.00 H
|
| 250 |
+
ATOM 240 1HB LEU A 15 8.427 0.025 3.771 1.00 0.00 H
|
| 251 |
+
ATOM 241 2HB LEU A 15 9.523 1.265 4.387 1.00 0.00 H
|
| 252 |
+
ATOM 242 HG LEU A 15 11.291 -0.562 4.550 1.00 0.00 H
|
| 253 |
+
ATOM 243 1HD1 LEU A 15 10.955 -2.541 3.161 1.00 0.00 H
|
| 254 |
+
ATOM 244 2HD1 LEU A 15 9.809 -2.482 4.522 1.00 0.00 H
|
| 255 |
+
ATOM 245 3HD1 LEU A 15 9.265 -2.060 2.881 1.00 0.00 H
|
| 256 |
+
ATOM 246 1HD2 LEU A 15 11.794 -0.445 2.141 1.00 0.00 H
|
| 257 |
+
ATOM 247 2HD2 LEU A 15 10.135 0.113 1.817 1.00 0.00 H
|
| 258 |
+
ATOM 248 3HD2 LEU A 15 11.250 1.134 2.756 1.00 0.00 H
|
| 259 |
+
TER
|
| 260 |
+
score 273.468
|
| 261 |
+
silent_score 273.468
|
| 262 |
+
time 0
|
| 263 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_103_146_0001.pdb
ADDED
|
@@ -0,0 +1,242 @@
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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 LEU A 15 1.24
|
| 11 |
+
ATOM 1 N GLU A 1 3.330 -0.026 5.003 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLU A 1 3.576 -0.207 6.431 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLU A 1 2.416 -0.936 7.103 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLU A 1 1.255 -0.741 6.743 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB GLU A 1 3.812 1.144 7.111 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG GLU A 1 5.027 1.894 6.582 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD GLU A 1 6.344 1.352 7.113 1.00 0.00 C
|
| 18 |
+
ATOM 8 OE1 GLU A 1 7.345 1.346 6.360 1.00 0.00 O
|
| 19 |
+
ATOM 9 OE2 GLU A 1 6.376 0.928 8.290 1.00 0.00 O
|
| 20 |
+
ATOM 10 H GLU A 1 3.185 0.906 4.643 1.00 0.00 H
|
| 21 |
+
ATOM 11 HA GLU A 1 4.470 -0.819 6.553 1.00 0.00 H
|
| 22 |
+
ATOM 12 1HB GLU A 1 2.935 1.778 6.975 1.00 0.00 H
|
| 23 |
+
ATOM 13 2HB GLU A 1 3.945 0.994 8.182 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HG GLU A 1 5.036 1.829 5.494 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HG GLU A 1 4.939 2.945 6.855 1.00 0.00 H
|
| 26 |
+
ATOM 16 N PRO A 2 2.738 -1.814 8.123 1.00 0.00 N
|
| 27 |
+
ATOM 17 CA PRO A 2 1.650 -2.445 8.873 1.00 0.00 C
|
| 28 |
+
ATOM 18 C PRO A 2 0.629 -1.436 9.392 1.00 0.00 C
|
| 29 |
+
ATOM 19 O PRO A 2 0.999 -0.333 9.803 1.00 0.00 O
|
| 30 |
+
ATOM 20 CB PRO A 2 2.374 -3.135 10.031 1.00 0.00 C
|
| 31 |
+
ATOM 21 CG PRO A 2 3.769 -3.346 9.539 1.00 0.00 C
|
| 32 |
+
ATOM 22 CD PRO A 2 4.128 -2.211 8.624 1.00 0.00 C
|
| 33 |
+
ATOM 23 HA PRO A 2 1.148 -3.183 8.230 1.00 0.00 H
|
| 34 |
+
ATOM 24 1HB PRO A 2 2.336 -2.502 10.930 1.00 0.00 H
|
| 35 |
+
ATOM 25 2HB PRO A 2 1.868 -4.079 10.282 1.00 0.00 H
|
| 36 |
+
ATOM 26 1HG PRO A 2 4.468 -3.395 10.387 1.00 0.00 H
|
| 37 |
+
ATOM 27 2HG PRO A 2 3.844 -4.308 9.010 1.00 0.00 H
|
| 38 |
+
ATOM 28 1HD PRO A 2 4.619 -1.415 9.202 1.00 0.00 H
|
| 39 |
+
ATOM 29 2HD PRO A 2 4.791 -2.578 7.827 1.00 0.00 H
|
| 40 |
+
ATOM 30 N GLY A 3 -0.509 -1.570 9.039 1.00 0.00 N
|
| 41 |
+
ATOM 31 CA GLY A 3 -1.565 -0.702 9.536 1.00 0.00 C
|
| 42 |
+
ATOM 32 C GLY A 3 -2.128 0.223 8.473 1.00 0.00 C
|
| 43 |
+
ATOM 33 O GLY A 3 -3.126 0.908 8.705 1.00 0.00 O
|
| 44 |
+
ATOM 34 H GLY A 3 -0.742 -2.301 8.382 1.00 0.00 H
|
| 45 |
+
ATOM 35 1HA GLY A 3 -2.377 -1.309 9.936 1.00 0.00 H
|
| 46 |
+
ATOM 36 2HA GLY A 3 -1.182 -0.097 10.357 1.00 0.00 H
|
| 47 |
+
ATOM 37 N GLN A 4 -1.495 0.311 7.417 1.00 0.00 N
|
| 48 |
+
ATOM 38 CA GLN A 4 -1.959 1.130 6.302 1.00 0.00 C
|
| 49 |
+
ATOM 39 C GLN A 4 -2.960 0.367 5.438 1.00 0.00 C
|
| 50 |
+
ATOM 40 O GLN A 4 -2.810 -0.838 5.223 1.00 0.00 O
|
| 51 |
+
ATOM 41 CB GLN A 4 -0.778 1.597 5.450 1.00 0.00 C
|
| 52 |
+
ATOM 42 CG GLN A 4 0.124 2.604 6.149 1.00 0.00 C
|
| 53 |
+
ATOM 43 CD GLN A 4 1.041 3.337 5.188 1.00 0.00 C
|
| 54 |
+
ATOM 44 OE1 GLN A 4 1.479 2.777 4.178 1.00 0.00 O
|
| 55 |
+
ATOM 45 NE2 GLN A 4 1.339 4.595 5.495 1.00 0.00 N
|
| 56 |
+
ATOM 46 H GLN A 4 -0.629 -0.201 7.325 1.00 0.00 H
|
| 57 |
+
ATOM 47 HA GLN A 4 -2.466 2.007 6.704 1.00 0.00 H
|
| 58 |
+
ATOM 48 1HB GLN A 4 -0.172 0.737 5.166 1.00 0.00 H
|
| 59 |
+
ATOM 49 2HB GLN A 4 -1.149 2.053 4.532 1.00 0.00 H
|
| 60 |
+
ATOM 50 1HG GLN A 4 -0.497 3.343 6.655 1.00 0.00 H
|
| 61 |
+
ATOM 51 2HG GLN A 4 0.744 2.078 6.875 1.00 0.00 H
|
| 62 |
+
ATOM 52 1HE2 GLN A 4 1.940 5.128 4.897 1.00 0.00 H
|
| 63 |
+
ATOM 53 2HE2 GLN A 4 0.963 5.011 6.323 1.00 0.00 H
|
| 64 |
+
ATOM 54 N LYS A 5 -3.997 0.952 5.409 1.00 0.00 N
|
| 65 |
+
ATOM 55 CA LYS A 5 -5.080 0.313 4.667 1.00 0.00 C
|
| 66 |
+
ATOM 56 C LYS A 5 -4.796 0.318 3.167 1.00 0.00 C
|
| 67 |
+
ATOM 57 O LYS A 5 -4.389 1.340 2.611 1.00 0.00 O
|
| 68 |
+
ATOM 58 CB LYS A 5 -6.411 1.012 4.950 1.00 0.00 C
|
| 69 |
+
ATOM 59 CG LYS A 5 -7.618 0.317 4.336 1.00 0.00 C
|
| 70 |
+
ATOM 60 CD LYS A 5 -8.917 1.018 4.712 1.00 0.00 C
|
| 71 |
+
ATOM 61 CE LYS A 5 -10.124 0.331 4.088 1.00 0.00 C
|
| 72 |
+
ATOM 62 NZ LYS A 5 -11.404 0.990 4.486 1.00 0.00 N
|
| 73 |
+
ATOM 63 H LYS A 5 -4.165 1.842 5.857 1.00 0.00 H
|
| 74 |
+
ATOM 64 HA LYS A 5 -5.156 -0.725 4.992 1.00 0.00 H
|
| 75 |
+
ATOM 65 1HB LYS A 5 -6.568 1.074 6.027 1.00 0.00 H
|
| 76 |
+
ATOM 66 2HB LYS A 5 -6.376 2.031 4.565 1.00 0.00 H
|
| 77 |
+
ATOM 67 1HG LYS A 5 -7.521 0.312 3.250 1.00 0.00 H
|
| 78 |
+
ATOM 68 2HG LYS A 5 -7.660 -0.715 4.684 1.00 0.00 H
|
| 79 |
+
ATOM 69 1HD LYS A 5 -9.031 1.016 5.797 1.00 0.00 H
|
| 80 |
+
ATOM 70 2HD LYS A 5 -8.885 2.052 4.369 1.00 0.00 H
|
| 81 |
+
ATOM 71 1HE LYS A 5 -10.036 0.357 3.003 1.00 0.00 H
|
| 82 |
+
ATOM 72 2HE LYS A 5 -10.152 -0.712 4.403 1.00 0.00 H
|
| 83 |
+
ATOM 73 1HZ LYS A 5 -12.180 0.508 4.055 1.00 0.00 H
|
| 84 |
+
ATOM 74 2HZ LYS A 5 -11.503 0.955 5.491 1.00 0.00 H
|
| 85 |
+
ATOM 75 3HZ LYS A 5 -11.396 1.953 4.182 1.00 0.00 H
|
| 86 |
+
ATOM 76 N LEU A 6 -4.777 -0.929 2.670 1.00 0.00 N
|
| 87 |
+
ATOM 77 CA LEU A 6 -4.583 -1.100 1.234 1.00 0.00 C
|
| 88 |
+
ATOM 78 C LEU A 6 -5.836 -0.694 0.464 1.00 0.00 C
|
| 89 |
+
ATOM 79 O LEU A 6 -6.941 -1.134 0.792 1.00 0.00 O
|
| 90 |
+
ATOM 80 CB LEU A 6 -4.219 -2.552 0.911 1.00 0.00 C
|
| 91 |
+
ATOM 81 CG LEU A 6 -3.802 -2.841 -0.531 1.00 0.00 C
|
| 92 |
+
ATOM 82 CD1 LEU A 6 -2.480 -2.150 -0.849 1.00 0.00 C
|
| 93 |
+
ATOM 83 CD2 LEU A 6 -3.695 -4.344 -0.766 1.00 0.00 C
|
| 94 |
+
ATOM 84 H LEU A 6 -4.892 -1.747 3.252 1.00 0.00 H
|
| 95 |
+
ATOM 85 HA LEU A 6 -3.763 -0.457 0.917 1.00 0.00 H
|
| 96 |
+
ATOM 86 1HB LEU A 6 -3.395 -2.855 1.555 1.00 0.00 H
|
| 97 |
+
ATOM 87 2HB LEU A 6 -5.079 -3.184 1.134 1.00 0.00 H
|
| 98 |
+
ATOM 88 HG LEU A 6 -4.545 -2.428 -1.214 1.00 0.00 H
|
| 99 |
+
ATOM 89 1HD1 LEU A 6 -2.196 -2.365 -1.879 1.00 0.00 H
|
| 100 |
+
ATOM 90 2HD1 LEU A 6 -2.592 -1.073 -0.721 1.00 0.00 H
|
| 101 |
+
ATOM 91 3HD1 LEU A 6 -1.706 -2.517 -0.176 1.00 0.00 H
|
| 102 |
+
ATOM 92 1HD2 LEU A 6 -3.398 -4.531 -1.798 1.00 0.00 H
|
| 103 |
+
ATOM 93 2HD2 LEU A 6 -2.949 -4.766 -0.092 1.00 0.00 H
|
| 104 |
+
ATOM 94 3HD2 LEU A 6 -4.661 -4.812 -0.576 1.00 0.00 H
|
| 105 |
+
ATOM 95 N GLU A 7 -5.642 0.273 -0.336 1.00 0.00 N
|
| 106 |
+
ATOM 96 CA GLU A 7 -6.708 0.565 -1.288 1.00 0.00 C
|
| 107 |
+
ATOM 97 C GLU A 7 -6.746 -0.469 -2.410 1.00 0.00 C
|
| 108 |
+
ATOM 98 O GLU A 7 -5.732 -1.102 -2.711 1.00 0.00 O
|
| 109 |
+
ATOM 99 CB GLU A 7 -6.537 1.970 -1.873 1.00 0.00 C
|
| 110 |
+
ATOM 100 CG GLU A 7 -6.606 3.081 -0.835 1.00 0.00 C
|
| 111 |
+
ATOM 101 CD GLU A 7 -7.974 3.211 -0.186 1.00 0.00 C
|
| 112 |
+
ATOM 102 OE1 GLU A 7 -8.043 3.446 1.042 1.00 0.00 O
|
| 113 |
+
ATOM 103 OE2 GLU A 7 -8.985 3.075 -0.910 1.00 0.00 O
|
| 114 |
+
ATOM 104 H GLU A 7 -4.805 0.838 -0.346 1.00 0.00 H
|
| 115 |
+
ATOM 105 HA GLU A 7 -7.663 0.521 -0.763 1.00 0.00 H
|
| 116 |
+
ATOM 106 1HB GLU A 7 -5.575 2.038 -2.380 1.00 0.00 H
|
| 117 |
+
ATOM 107 2HB GLU A 7 -7.313 2.151 -2.617 1.00 0.00 H
|
| 118 |
+
ATOM 108 1HG GLU A 7 -5.869 2.884 -0.057 1.00 0.00 H
|
| 119 |
+
ATOM 109 2HG GLU A 7 -6.347 4.026 -1.312 1.00 0.00 H
|
| 120 |
+
ATOM 110 N PRO A 8 -7.892 -0.914 -3.042 1.00 0.00 N
|
| 121 |
+
ATOM 111 CA PRO A 8 -8.125 -1.941 -4.060 1.00 0.00 C
|
| 122 |
+
ATOM 112 C PRO A 8 -7.211 -1.788 -5.273 1.00 0.00 C
|
| 123 |
+
ATOM 113 O PRO A 8 -6.799 -2.786 -5.870 1.00 0.00 O
|
| 124 |
+
ATOM 114 CB PRO A 8 -9.590 -1.725 -4.449 1.00 0.00 C
|
| 125 |
+
ATOM 115 CG PRO A 8 -10.212 -1.079 -3.254 1.00 0.00 C
|
| 126 |
+
ATOM 116 CD PRO A 8 -9.182 -0.210 -2.591 1.00 0.00 C
|
| 127 |
+
ATOM 117 HA PRO A 8 -7.982 -2.935 -3.611 1.00 0.00 H
|
| 128 |
+
ATOM 118 1HB PRO A 8 -9.651 -1.095 -5.348 1.00 0.00 H
|
| 129 |
+
ATOM 119 2HB PRO A 8 -10.059 -2.688 -4.699 1.00 0.00 H
|
| 130 |
+
ATOM 120 1HG PRO A 8 -11.085 -0.482 -3.556 1.00 0.00 H
|
| 131 |
+
ATOM 121 2HG PRO A 8 -10.578 -1.846 -2.555 1.00 0.00 H
|
| 132 |
+
ATOM 122 1HD PRO A 8 -9.266 0.817 -2.975 1.00 0.00 H
|
| 133 |
+
ATOM 123 2HD PRO A 8 -9.331 -0.230 -1.501 1.00 0.00 H
|
| 134 |
+
ATOM 124 N ASN A 9 -6.364 -0.791 -5.520 1.00 0.00 N
|
| 135 |
+
ATOM 125 CA ASN A 9 -5.448 -0.555 -6.631 1.00 0.00 C
|
| 136 |
+
ATOM 126 C ASN A 9 -4.025 -0.302 -6.141 1.00 0.00 C
|
| 137 |
+
ATOM 127 O ASN A 9 -3.131 -0.017 -6.939 1.00 0.00 O
|
| 138 |
+
ATOM 128 CB ASN A 9 -5.932 0.619 -7.484 1.00 0.00 C
|
| 139 |
+
ATOM 129 CG ASN A 9 -7.266 0.346 -8.151 1.00 0.00 C
|
| 140 |
+
ATOM 130 OD1 ASN A 9 -7.503 -0.749 -8.667 1.00 0.00 O
|
| 141 |
+
ATOM 131 ND2 ASN A 9 -8.147 1.340 -8.144 1.00 0.00 N
|
| 142 |
+
ATOM 132 H ASN A 9 -6.413 -0.115 -4.771 1.00 0.00 H
|
| 143 |
+
ATOM 133 HA ASN A 9 -5.421 -1.451 -7.254 1.00 0.00 H
|
| 144 |
+
ATOM 134 1HB ASN A 9 -6.027 1.508 -6.859 1.00 0.00 H
|
| 145 |
+
ATOM 135 2HB ASN A 9 -5.193 0.838 -8.255 1.00 0.00 H
|
| 146 |
+
ATOM 136 1HD2 ASN A 9 -9.044 1.216 -8.570 1.00 0.00 H
|
| 147 |
+
ATOM 137 2HD2 ASN A 9 -7.914 2.211 -7.714 1.00 0.00 H
|
| 148 |
+
ATOM 138 N ASP A 10 -3.852 -0.445 -4.801 1.00 0.00 N
|
| 149 |
+
ATOM 139 CA ASP A 10 -2.565 -0.103 -4.203 1.00 0.00 C
|
| 150 |
+
ATOM 140 C ASP A 10 -1.647 -1.322 -4.143 1.00 0.00 C
|
| 151 |
+
ATOM 141 O ASP A 10 -1.822 -2.196 -3.292 1.00 0.00 O
|
| 152 |
+
ATOM 142 CB ASP A 10 -2.762 0.476 -2.800 1.00 0.00 C
|
| 153 |
+
ATOM 143 CG ASP A 10 -3.325 1.887 -2.816 1.00 0.00 C
|
| 154 |
+
ATOM 144 OD1 ASP A 10 -3.148 2.603 -3.825 1.00 0.00 O
|
| 155 |
+
ATOM 145 OD2 ASP A 10 -3.947 2.287 -1.808 1.00 0.00 O
|
| 156 |
+
ATOM 146 H ASP A 10 -4.596 -0.784 -4.208 1.00 0.00 H
|
| 157 |
+
ATOM 147 HA ASP A 10 -2.083 0.651 -4.826 1.00 0.00 H
|
| 158 |
+
ATOM 148 1HB ASP A 10 -3.440 -0.163 -2.234 1.00 0.00 H
|
| 159 |
+
ATOM 149 2HB ASP A 10 -1.807 0.488 -2.274 1.00 0.00 H
|
| 160 |
+
ATOM 150 N MET A 11 -1.179 -1.784 -5.293 1.00 0.00 N
|
| 161 |
+
ATOM 151 CA MET A 11 -0.196 -2.863 -5.247 1.00 0.00 C
|
| 162 |
+
ATOM 152 C MET A 11 1.161 -2.344 -4.782 1.00 0.00 C
|
| 163 |
+
ATOM 153 O MET A 11 2.119 -2.320 -5.556 1.00 0.00 O
|
| 164 |
+
ATOM 154 CB MET A 11 -0.060 -3.526 -6.618 1.00 0.00 C
|
| 165 |
+
ATOM 155 CG MET A 11 -1.162 -4.526 -6.927 1.00 0.00 C
|
| 166 |
+
ATOM 156 SD MET A 11 -0.705 -6.242 -6.465 1.00 0.00 S
|
| 167 |
+
ATOM 157 CE MET A 11 -1.544 -7.164 -7.783 1.00 0.00 C
|
| 168 |
+
ATOM 158 H MET A 11 -1.472 -1.423 -6.190 1.00 0.00 H
|
| 169 |
+
ATOM 159 HA MET A 11 -0.537 -3.611 -4.532 1.00 0.00 H
|
| 170 |
+
ATOM 160 1HB MET A 11 -0.067 -2.762 -7.394 1.00 0.00 H
|
| 171 |
+
ATOM 161 2HB MET A 11 0.898 -4.045 -6.678 1.00 0.00 H
|
| 172 |
+
ATOM 162 1HG MET A 11 -2.066 -4.251 -6.384 1.00 0.00 H
|
| 173 |
+
ATOM 163 2HG MET A 11 -1.385 -4.503 -7.993 1.00 0.00 H
|
| 174 |
+
ATOM 164 1HE MET A 11 -1.367 -8.232 -7.650 1.00 0.00 H
|
| 175 |
+
ATOM 165 2HE MET A 11 -2.616 -6.965 -7.741 1.00 0.00 H
|
| 176 |
+
ATOM 166 3HE MET A 11 -1.155 -6.850 -8.752 1.00 0.00 H
|
| 177 |
+
ATOM 167 N ASN A 12 1.143 -1.492 -3.719 1.00 0.00 N
|
| 178 |
+
ATOM 168 CA ASN A 12 2.385 -0.934 -3.195 1.00 0.00 C
|
| 179 |
+
ATOM 169 C ASN A 12 3.106 -1.926 -2.287 1.00 0.00 C
|
| 180 |
+
ATOM 170 O ASN A 12 2.623 -2.242 -1.199 1.00 0.00 O
|
| 181 |
+
ATOM 171 CB ASN A 12 2.113 0.372 -2.445 1.00 0.00 C
|
| 182 |
+
ATOM 172 CG ASN A 12 3.385 1.087 -2.035 1.00 0.00 C
|
| 183 |
+
ATOM 173 OD1 ASN A 12 4.489 0.563 -2.207 1.00 0.00 O
|
| 184 |
+
ATOM 174 ND2 ASN A 12 3.241 2.289 -1.490 1.00 0.00 N
|
| 185 |
+
ATOM 175 H ASN A 12 0.268 -1.239 -3.284 1.00 0.00 H
|
| 186 |
+
ATOM 176 HA ASN A 12 3.050 -0.722 -4.034 1.00 0.00 H
|
| 187 |
+
ATOM 177 1HB ASN A 12 1.524 1.038 -3.076 1.00 0.00 H
|
| 188 |
+
ATOM 178 2HB ASN A 12 1.525 0.163 -1.551 1.00 0.00 H
|
| 189 |
+
ATOM 179 1HD2 ASN A 12 4.047 2.807 -1.200 1.00 0.00 H
|
| 190 |
+
ATOM 180 2HD2 ASN A 12 2.328 2.677 -1.369 1.00 0.00 H
|
| 191 |
+
ATOM 181 N PRO A 13 4.090 -2.548 -2.734 1.00 0.00 N
|
| 192 |
+
ATOM 182 CA PRO A 13 4.838 -3.545 -1.965 1.00 0.00 C
|
| 193 |
+
ATOM 183 C PRO A 13 5.376 -2.993 -0.647 1.00 0.00 C
|
| 194 |
+
ATOM 184 O PRO A 13 5.753 -3.762 0.241 1.00 0.00 O
|
| 195 |
+
ATOM 185 CB PRO A 13 5.985 -3.928 -2.905 1.00 0.00 C
|
| 196 |
+
ATOM 186 CG PRO A 13 6.118 -2.767 -3.837 1.00 0.00 C
|
| 197 |
+
ATOM 187 CD PRO A 13 4.770 -2.124 -3.995 1.00 0.00 C
|
| 198 |
+
ATOM 188 HA PRO A 13 4.189 -4.411 -1.767 1.00 0.00 H
|
| 199 |
+
ATOM 189 1HB PRO A 13 6.902 -4.111 -2.325 1.00 0.00 H
|
| 200 |
+
ATOM 190 2HB PRO A 13 5.745 -4.865 -3.430 1.00 0.00 H
|
| 201 |
+
ATOM 191 1HG PRO A 13 6.847 -2.044 -3.442 1.00 0.00 H
|
| 202 |
+
ATOM 192 2HG PRO A 13 6.502 -3.104 -4.811 1.00 0.00 H
|
| 203 |
+
ATOM 193 1HD PRO A 13 4.889 -1.032 -4.061 1.00 0.00 H
|
| 204 |
+
ATOM 194 2HD PRO A 13 4.280 -2.516 -4.898 1.00 0.00 H
|
| 205 |
+
ATOM 195 N ASN A 14 5.501 -1.693 -0.439 1.00 0.00 N
|
| 206 |
+
ATOM 196 CA ASN A 14 6.116 -1.035 0.709 1.00 0.00 C
|
| 207 |
+
ATOM 197 C ASN A 14 5.065 -0.523 1.690 1.00 0.00 C
|
| 208 |
+
ATOM 198 O ASN A 14 5.315 0.430 2.431 1.00 0.00 O
|
| 209 |
+
ATOM 199 CB ASN A 14 7.019 0.111 0.251 1.00 0.00 C
|
| 210 |
+
ATOM 200 CG ASN A 14 8.222 -0.371 -0.536 1.00 0.00 C
|
| 211 |
+
ATOM 201 OD1 ASN A 14 8.779 -1.435 -0.252 1.00 0.00 O
|
| 212 |
+
ATOM 202 ND2 ASN A 14 8.630 0.407 -1.532 1.00 0.00 N
|
| 213 |
+
ATOM 203 H ASN A 14 5.115 -1.128 -1.181 1.00 0.00 H
|
| 214 |
+
ATOM 204 HA ASN A 14 6.725 -1.767 1.242 1.00 0.00 H
|
| 215 |
+
ATOM 205 1HB ASN A 14 6.446 0.800 -0.371 1.00 0.00 H
|
| 216 |
+
ATOM 206 2HB ASN A 14 7.369 0.668 1.120 1.00 0.00 H
|
| 217 |
+
ATOM 207 1HD2 ASN A 14 9.419 0.139 -2.085 1.00 0.00 H
|
| 218 |
+
ATOM 208 2HD2 ASN A 14 8.149 1.261 -1.729 1.00 0.00 H
|
| 219 |
+
ATOM 209 N LEU A 15 3.893 -1.175 1.852 1.00 0.00 N
|
| 220 |
+
ATOM 210 CA LEU A 15 2.912 -0.646 2.794 1.00 0.00 C
|
| 221 |
+
ATOM 211 C LEU A 15 3.296 -0.990 4.229 1.00 0.00 C
|
| 222 |
+
ATOM 212 O LEU A 15 3.546 -2.151 4.554 1.00 0.00 O
|
| 223 |
+
ATOM 213 CB LEU A 15 1.518 -1.196 2.481 1.00 0.00 C
|
| 224 |
+
ATOM 214 CG LEU A 15 0.896 -0.753 1.155 1.00 0.00 C
|
| 225 |
+
ATOM 215 CD1 LEU A 15 -0.388 -1.530 0.887 1.00 0.00 C
|
| 226 |
+
ATOM 216 CD2 LEU A 15 0.627 0.748 1.166 1.00 0.00 C
|
| 227 |
+
ATOM 217 H LEU A 15 3.678 -2.018 1.339 1.00 0.00 H
|
| 228 |
+
ATOM 218 HA LEU A 15 2.889 0.439 2.696 1.00 0.00 H
|
| 229 |
+
ATOM 219 1HB LEU A 15 1.568 -2.284 2.469 1.00 0.00 H
|
| 230 |
+
ATOM 220 2HB LEU A 15 0.838 -0.893 3.277 1.00 0.00 H
|
| 231 |
+
ATOM 221 HG LEU A 15 1.579 -0.984 0.337 1.00 0.00 H
|
| 232 |
+
ATOM 222 1HD1 LEU A 15 -0.819 -1.205 -0.060 1.00 0.00 H
|
| 233 |
+
ATOM 223 2HD1 LEU A 15 -0.164 -2.596 0.836 1.00 0.00 H
|
| 234 |
+
ATOM 224 3HD1 LEU A 15 -1.099 -1.346 1.692 1.00 0.00 H
|
| 235 |
+
ATOM 225 1HD2 LEU A 15 0.185 1.046 0.214 1.00 0.00 H
|
| 236 |
+
ATOM 226 2HD2 LEU A 15 -0.061 0.988 1.977 1.00 0.00 H
|
| 237 |
+
ATOM 227 3HD2 LEU A 15 1.564 1.285 1.315 1.00 0.00 H
|
| 238 |
+
TER
|
| 239 |
+
score 109.665
|
| 240 |
+
silent_score 109.665
|
| 241 |
+
time 0
|
| 242 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_103_15_0001.pdb
ADDED
|
@@ -0,0 +1,239 @@
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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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|
|
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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 GLU A 15 1.20
|
| 11 |
+
ATOM 1 N GLU A 1 -1.862 1.063 0.645 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLU A 1 -2.675 -0.124 0.401 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLU A 1 -1.825 -1.391 0.430 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLU A 1 -2.278 -2.444 0.880 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB GLU A 1 -3.403 -0.010 -0.941 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG GLU A 1 -4.747 -0.722 -0.974 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD GLU A 1 -5.444 -0.628 -2.322 1.00 0.00 C
|
| 18 |
+
ATOM 8 OE1 GLU A 1 -5.819 -1.681 -2.887 1.00 0.00 O
|
| 19 |
+
ATOM 9 OE2 GLU A 1 -5.615 0.508 -2.819 1.00 0.00 O
|
| 20 |
+
ATOM 10 H GLU A 1 -1.826 1.788 -0.057 1.00 0.00 H
|
| 21 |
+
ATOM 11 HA GLU A 1 -3.419 -0.203 1.195 1.00 0.00 H
|
| 22 |
+
ATOM 12 1HB GLU A 1 -3.570 1.041 -1.176 1.00 0.00 H
|
| 23 |
+
ATOM 13 2HB GLU A 1 -2.778 -0.427 -1.731 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HG GLU A 1 -4.595 -1.774 -0.733 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HG GLU A 1 -5.393 -0.292 -0.210 1.00 0.00 H
|
| 26 |
+
ATOM 16 N ALA A 2 -0.675 -1.134 -0.062 1.00 0.00 N
|
| 27 |
+
ATOM 17 CA ALA A 2 0.272 -2.245 -0.107 1.00 0.00 C
|
| 28 |
+
ATOM 18 C ALA A 2 0.523 -2.808 1.289 1.00 0.00 C
|
| 29 |
+
ATOM 19 O ALA A 2 0.626 -4.025 1.465 1.00 0.00 O
|
| 30 |
+
ATOM 20 CB ALA A 2 1.587 -1.799 -0.742 1.00 0.00 C
|
| 31 |
+
ATOM 21 H ALA A 2 -0.390 -0.231 -0.412 1.00 0.00 H
|
| 32 |
+
ATOM 22 HA ALA A 2 -0.163 -3.037 -0.717 1.00 0.00 H
|
| 33 |
+
ATOM 23 1HB ALA A 2 2.282 -2.639 -0.768 1.00 0.00 H
|
| 34 |
+
ATOM 24 2HB ALA A 2 1.401 -1.451 -1.758 1.00 0.00 H
|
| 35 |
+
ATOM 25 3HB ALA A 2 2.018 -0.990 -0.155 1.00 0.00 H
|
| 36 |
+
ATOM 26 N LEU A 3 0.529 -1.837 2.174 1.00 0.00 N
|
| 37 |
+
ATOM 27 CA LEU A 3 0.778 -2.229 3.557 1.00 0.00 C
|
| 38 |
+
ATOM 28 C LEU A 3 -0.382 -3.052 4.106 1.00 0.00 C
|
| 39 |
+
ATOM 29 O LEU A 3 -0.170 -4.016 4.845 1.00 0.00 O
|
| 40 |
+
ATOM 30 CB LEU A 3 1.002 -0.993 4.433 1.00 0.00 C
|
| 41 |
+
ATOM 31 CG LEU A 3 2.345 -0.280 4.268 1.00 0.00 C
|
| 42 |
+
ATOM 32 CD1 LEU A 3 2.322 1.066 4.985 1.00 0.00 C
|
| 43 |
+
ATOM 33 CD2 LEU A 3 3.481 -1.151 4.793 1.00 0.00 C
|
| 44 |
+
ATOM 34 H LEU A 3 0.376 -0.862 1.959 1.00 0.00 H
|
| 45 |
+
ATOM 35 HA LEU A 3 1.677 -2.843 3.586 1.00 0.00 H
|
| 46 |
+
ATOM 36 1HB LEU A 3 0.220 -0.267 4.216 1.00 0.00 H
|
| 47 |
+
ATOM 37 2HB LEU A 3 0.916 -1.288 5.479 1.00 0.00 H
|
| 48 |
+
ATOM 38 HG LEU A 3 2.519 -0.071 3.212 1.00 0.00 H
|
| 49 |
+
ATOM 39 1HD1 LEU A 3 3.284 1.562 4.859 1.00 0.00 H
|
| 50 |
+
ATOM 40 2HD1 LEU A 3 1.535 1.690 4.562 1.00 0.00 H
|
| 51 |
+
ATOM 41 3HD1 LEU A 3 2.131 0.910 6.046 1.00 0.00 H
|
| 52 |
+
ATOM 42 1HD2 LEU A 3 4.429 -0.628 4.667 1.00 0.00 H
|
| 53 |
+
ATOM 43 2HD2 LEU A 3 3.320 -1.360 5.851 1.00 0.00 H
|
| 54 |
+
ATOM 44 3HD2 LEU A 3 3.507 -2.089 4.238 1.00 0.00 H
|
| 55 |
+
ATOM 45 N GLU A 4 -1.451 -2.667 3.436 1.00 0.00 N
|
| 56 |
+
ATOM 46 CA GLU A 4 -2.630 -3.346 3.962 1.00 0.00 C
|
| 57 |
+
ATOM 47 C GLU A 4 -2.868 -4.673 3.246 1.00 0.00 C
|
| 58 |
+
ATOM 48 O GLU A 4 -3.432 -5.604 3.825 1.00 0.00 O
|
| 59 |
+
ATOM 49 CB GLU A 4 -3.867 -2.452 3.837 1.00 0.00 C
|
| 60 |
+
ATOM 50 CG GLU A 4 -3.783 -1.170 4.652 1.00 0.00 C
|
| 61 |
+
ATOM 51 CD GLU A 4 -5.016 -0.291 4.515 1.00 0.00 C
|
| 62 |
+
ATOM 52 OE1 GLU A 4 -4.998 0.861 5.006 1.00 0.00 O
|
| 63 |
+
ATOM 53 OE2 GLU A 4 -6.009 -0.758 3.913 1.00 0.00 O
|
| 64 |
+
ATOM 54 H GLU A 4 -1.558 -2.018 2.669 1.00 0.00 H
|
| 65 |
+
ATOM 55 HA GLU A 4 -2.463 -3.562 5.018 1.00 0.00 H
|
| 66 |
+
ATOM 56 1HB GLU A 4 -4.016 -2.181 2.792 1.00 0.00 H
|
| 67 |
+
ATOM 57 2HB GLU A 4 -4.749 -3.004 4.161 1.00 0.00 H
|
| 68 |
+
ATOM 58 1HG GLU A 4 -3.653 -1.428 5.703 1.00 0.00 H
|
| 69 |
+
ATOM 59 2HG GLU A 4 -2.907 -0.606 4.334 1.00 0.00 H
|
| 70 |
+
ATOM 60 N ASN A 5 -2.264 -4.650 2.005 1.00 0.00 N
|
| 71 |
+
ATOM 61 CA ASN A 5 -2.608 -5.843 1.240 1.00 0.00 C
|
| 72 |
+
ATOM 62 C ASN A 5 -1.374 -6.681 0.922 1.00 0.00 C
|
| 73 |
+
ATOM 63 O ASN A 5 -1.369 -7.448 -0.043 1.00 0.00 O
|
| 74 |
+
ATOM 64 CB ASN A 5 -3.337 -5.461 -0.050 1.00 0.00 C
|
| 75 |
+
ATOM 65 CG ASN A 5 -4.770 -5.030 0.194 1.00 0.00 C
|
| 76 |
+
ATOM 66 OD1 ASN A 5 -5.380 -5.401 1.200 1.00 0.00 O
|
| 77 |
+
ATOM 67 ND2 ASN A 5 -5.317 -4.243 -0.725 1.00 0.00 N
|
| 78 |
+
ATOM 68 H ASN A 5 -1.656 -3.958 1.590 1.00 0.00 H
|
| 79 |
+
ATOM 69 HA ASN A 5 -3.272 -6.463 1.845 1.00 0.00 H
|
| 80 |
+
ATOM 70 1HB ASN A 5 -2.804 -4.646 -0.542 1.00 0.00 H
|
| 81 |
+
ATOM 71 2HB ASN A 5 -3.338 -6.311 -0.733 1.00 0.00 H
|
| 82 |
+
ATOM 72 1HD2 ASN A 5 -6.260 -3.927 -0.616 1.00 0.00 H
|
| 83 |
+
ATOM 73 2HD2 ASN A 5 -4.787 -3.966 -1.525 1.00 0.00 H
|
| 84 |
+
ATOM 74 N ALA A 6 -0.398 -6.877 1.602 1.00 0.00 N
|
| 85 |
+
ATOM 75 CA ALA A 6 0.970 -7.386 1.558 1.00 0.00 C
|
| 86 |
+
ATOM 76 C ALA A 6 1.006 -8.818 1.034 1.00 0.00 C
|
| 87 |
+
ATOM 77 O ALA A 6 1.916 -9.191 0.289 1.00 0.00 O
|
| 88 |
+
ATOM 78 CB ALA A 6 1.610 -7.312 2.942 1.00 0.00 C
|
| 89 |
+
ATOM 79 H ALA A 6 -0.768 -6.536 2.478 1.00 0.00 H
|
| 90 |
+
ATOM 80 HA ALA A 6 1.542 -6.762 0.871 1.00 0.00 H
|
| 91 |
+
ATOM 81 1HB ALA A 6 2.629 -7.695 2.892 1.00 0.00 H
|
| 92 |
+
ATOM 82 2HB ALA A 6 1.628 -6.276 3.280 1.00 0.00 H
|
| 93 |
+
ATOM 83 3HB ALA A 6 1.031 -7.912 3.643 1.00 0.00 H
|
| 94 |
+
ATOM 84 N PHE A 7 -0.013 -9.405 0.708 1.00 0.00 N
|
| 95 |
+
ATOM 85 CA PHE A 7 0.241 -10.750 0.206 1.00 0.00 C
|
| 96 |
+
ATOM 86 C PHE A 7 -0.969 -11.281 -0.554 1.00 0.00 C
|
| 97 |
+
ATOM 87 O PHE A 7 -0.934 -12.392 -1.088 1.00 0.00 O
|
| 98 |
+
ATOM 88 CB PHE A 7 0.594 -11.697 1.357 1.00 0.00 C
|
| 99 |
+
ATOM 89 CG PHE A 7 1.831 -11.297 2.115 1.00 0.00 C
|
| 100 |
+
ATOM 90 CD1 PHE A 7 3.089 -11.697 1.681 1.00 0.00 C
|
| 101 |
+
ATOM 91 CD2 PHE A 7 1.736 -10.519 3.262 1.00 0.00 C
|
| 102 |
+
ATOM 92 CE1 PHE A 7 4.236 -11.328 2.380 1.00 0.00 C
|
| 103 |
+
ATOM 93 CE2 PHE A 7 2.877 -10.146 3.966 1.00 0.00 C
|
| 104 |
+
ATOM 94 CZ PHE A 7 4.126 -10.552 3.524 1.00 0.00 C
|
| 105 |
+
ATOM 95 H PHE A 7 -0.964 -9.067 0.750 1.00 0.00 H
|
| 106 |
+
ATOM 96 HA PHE A 7 1.087 -10.709 -0.482 1.00 0.00 H
|
| 107 |
+
ATOM 97 1HB PHE A 7 -0.237 -11.740 2.060 1.00 0.00 H
|
| 108 |
+
ATOM 98 2HB PHE A 7 0.745 -12.703 0.967 1.00 0.00 H
|
| 109 |
+
ATOM 99 HD1 PHE A 7 3.173 -12.307 0.781 1.00 0.00 H
|
| 110 |
+
ATOM 100 HD2 PHE A 7 0.753 -10.200 3.610 1.00 0.00 H
|
| 111 |
+
ATOM 101 HE1 PHE A 7 5.216 -11.649 2.027 1.00 0.00 H
|
| 112 |
+
ATOM 102 HE2 PHE A 7 2.790 -9.536 4.865 1.00 0.00 H
|
| 113 |
+
ATOM 103 HZ PHE A 7 5.020 -10.263 4.076 1.00 0.00 H
|
| 114 |
+
ATOM 104 N SER A 8 -1.767 -10.244 -0.964 1.00 0.00 N
|
| 115 |
+
ATOM 105 CA SER A 8 -2.902 -10.925 -1.579 1.00 0.00 C
|
| 116 |
+
ATOM 106 C SER A 8 -3.342 -10.221 -2.859 1.00 0.00 C
|
| 117 |
+
ATOM 107 O SER A 8 -3.837 -10.863 -3.788 1.00 0.00 O
|
| 118 |
+
ATOM 108 CB SER A 8 -4.075 -11.003 -0.601 1.00 0.00 C
|
| 119 |
+
ATOM 109 OG SER A 8 -3.719 -11.745 0.553 1.00 0.00 O
|
| 120 |
+
ATOM 110 H SER A 8 -1.752 -9.234 -0.941 1.00 0.00 H
|
| 121 |
+
ATOM 111 HA SER A 8 -2.597 -11.940 -1.839 1.00 0.00 H
|
| 122 |
+
ATOM 112 1HB SER A 8 -4.376 -9.996 -0.313 1.00 0.00 H
|
| 123 |
+
ATOM 113 2HB SER A 8 -4.927 -11.472 -1.092 1.00 0.00 H
|
| 124 |
+
ATOM 114 HG SER A 8 -2.807 -12.017 0.422 1.00 0.00 H
|
| 125 |
+
ATOM 115 N ARG A 9 -2.919 -9.287 -3.331 1.00 0.00 N
|
| 126 |
+
ATOM 116 CA ARG A 9 -3.261 -8.522 -4.526 1.00 0.00 C
|
| 127 |
+
ATOM 117 C ARG A 9 -2.355 -7.304 -4.675 1.00 0.00 C
|
| 128 |
+
ATOM 118 O ARG A 9 -1.917 -6.724 -3.679 1.00 0.00 O
|
| 129 |
+
ATOM 119 CB ARG A 9 -4.726 -8.082 -4.482 1.00 0.00 C
|
| 130 |
+
ATOM 120 CG ARG A 9 -5.111 -7.107 -5.583 1.00 0.00 C
|
| 131 |
+
ATOM 121 CD ARG A 9 -6.600 -6.794 -5.564 1.00 0.00 C
|
| 132 |
+
ATOM 122 NE ARG A 9 -7.249 -7.183 -6.813 1.00 0.00 N
|
| 133 |
+
ATOM 123 CZ ARG A 9 -8.517 -6.926 -7.121 1.00 0.00 C
|
| 134 |
+
ATOM 124 NH1 ARG A 9 -9.301 -6.271 -6.272 1.00 0.00 N
|
| 135 |
+
ATOM 125 NH2 ARG A 9 -9.006 -7.326 -8.285 1.00 0.00 N
|
| 136 |
+
ATOM 126 H ARG A 9 -2.152 -8.977 -2.751 1.00 0.00 H
|
| 137 |
+
ATOM 127 HA ARG A 9 -3.116 -9.160 -5.398 1.00 0.00 H
|
| 138 |
+
ATOM 128 1HB ARG A 9 -5.371 -8.956 -4.563 1.00 0.00 H
|
| 139 |
+
ATOM 129 2HB ARG A 9 -4.935 -7.609 -3.522 1.00 0.00 H
|
| 140 |
+
ATOM 130 1HG ARG A 9 -4.563 -6.174 -5.451 1.00 0.00 H
|
| 141 |
+
ATOM 131 2HG ARG A 9 -4.864 -7.538 -6.554 1.00 0.00 H
|
| 142 |
+
ATOM 132 1HD ARG A 9 -7.075 -7.336 -4.747 1.00 0.00 H
|
| 143 |
+
ATOM 133 2HD ARG A 9 -6.745 -5.724 -5.421 1.00 0.00 H
|
| 144 |
+
ATOM 134 HE ARG A 9 -6.695 -7.685 -7.494 1.00 0.00 H
|
| 145 |
+
ATOM 135 1HH1 ARG A 9 -8.936 -5.963 -5.382 1.00 0.00 H
|
| 146 |
+
ATOM 136 2HH1 ARG A 9 -10.262 -6.081 -6.516 1.00 0.00 H
|
| 147 |
+
ATOM 137 1HH2 ARG A 9 -8.416 -7.825 -8.937 1.00 0.00 H
|
| 148 |
+
ATOM 138 2HH2 ARG A 9 -9.968 -7.132 -8.522 1.00 0.00 H
|
| 149 |
+
ATOM 139 N PRO A 10 -2.197 -6.921 -5.996 1.00 0.00 N
|
| 150 |
+
ATOM 140 CA PRO A 10 -1.332 -5.752 -6.173 1.00 0.00 C
|
| 151 |
+
ATOM 141 C PRO A 10 -1.997 -4.453 -5.723 1.00 0.00 C
|
| 152 |
+
ATOM 142 O PRO A 10 -3.179 -4.232 -5.998 1.00 0.00 O
|
| 153 |
+
ATOM 143 CB PRO A 10 -1.067 -5.735 -7.681 1.00 0.00 C
|
| 154 |
+
ATOM 144 CG PRO A 10 -1.518 -7.076 -8.163 1.00 0.00 C
|
| 155 |
+
ATOM 145 CD PRO A 10 -2.481 -7.644 -7.160 1.00 0.00 C
|
| 156 |
+
ATOM 146 HA PRO A 10 -0.398 -5.905 -5.613 1.00 0.00 H
|
| 157 |
+
ATOM 147 1HB PRO A 10 -1.622 -4.910 -8.151 1.00 0.00 H
|
| 158 |
+
ATOM 148 2HB PRO A 10 0.001 -5.555 -7.873 1.00 0.00 H
|
| 159 |
+
ATOM 149 1HG PRO A 10 -1.997 -6.984 -9.149 1.00 0.00 H
|
| 160 |
+
ATOM 150 2HG PRO A 10 -0.654 -7.744 -8.290 1.00 0.00 H
|
| 161 |
+
ATOM 151 1HD PRO A 10 -3.512 -7.471 -7.502 1.00 0.00 H
|
| 162 |
+
ATOM 152 2HD PRO A 10 -2.289 -8.720 -7.035 1.00 0.00 H
|
| 163 |
+
ATOM 153 N PRO A 11 -1.129 -3.670 -4.852 1.00 0.00 N
|
| 164 |
+
ATOM 154 CA PRO A 11 -1.725 -2.431 -4.348 1.00 0.00 C
|
| 165 |
+
ATOM 155 C PRO A 11 -1.601 -1.273 -5.335 1.00 0.00 C
|
| 166 |
+
ATOM 156 O PRO A 11 -0.717 -1.282 -6.196 1.00 0.00 O
|
| 167 |
+
ATOM 157 CB PRO A 11 -0.926 -2.149 -3.073 1.00 0.00 C
|
| 168 |
+
ATOM 158 CG PRO A 11 0.403 -2.793 -3.304 1.00 0.00 C
|
| 169 |
+
ATOM 159 CD PRO A 11 0.202 -4.005 -4.168 1.00 0.00 C
|
| 170 |
+
ATOM 160 HA PRO A 11 -2.785 -2.608 -4.114 1.00 0.00 H
|
| 171 |
+
ATOM 161 1HB PRO A 11 -0.846 -1.064 -2.911 1.00 0.00 H
|
| 172 |
+
ATOM 162 2HB PRO A 11 -1.450 -2.566 -2.201 1.00 0.00 H
|
| 173 |
+
ATOM 163 1HG PRO A 11 1.090 -2.083 -3.788 1.00 0.00 H
|
| 174 |
+
ATOM 164 2HG PRO A 11 0.861 -3.074 -2.344 1.00 0.00 H
|
| 175 |
+
ATOM 165 1HD PRO A 11 1.034 -4.088 -4.883 1.00 0.00 H
|
| 176 |
+
ATOM 166 2HD PRO A 11 0.144 -4.902 -3.534 1.00 0.00 H
|
| 177 |
+
ATOM 167 N GLU A 12 -2.629 -0.492 -5.323 1.00 0.00 N
|
| 178 |
+
ATOM 168 CA GLU A 12 -2.731 0.666 -6.206 1.00 0.00 C
|
| 179 |
+
ATOM 169 C GLU A 12 -1.900 1.834 -5.682 1.00 0.00 C
|
| 180 |
+
ATOM 170 O GLU A 12 -1.380 2.632 -6.465 1.00 0.00 O
|
| 181 |
+
ATOM 171 CB GLU A 12 -4.193 1.091 -6.368 1.00 0.00 C
|
| 182 |
+
ATOM 172 CG GLU A 12 -4.957 0.281 -7.405 1.00 0.00 C
|
| 183 |
+
ATOM 173 CD GLU A 12 -6.444 0.598 -7.437 1.00 0.00 C
|
| 184 |
+
ATOM 174 OE1 GLU A 12 -6.918 1.184 -8.437 1.00 0.00 O
|
| 185 |
+
ATOM 175 OE2 GLU A 12 -7.140 0.258 -6.455 1.00 0.00 O
|
| 186 |
+
ATOM 176 H GLU A 12 -3.384 -0.690 -4.682 1.00 0.00 H
|
| 187 |
+
ATOM 177 HA GLU A 12 -2.338 0.390 -7.185 1.00 0.00 H
|
| 188 |
+
ATOM 178 1HB GLU A 12 -4.709 0.993 -5.412 1.00 0.00 H
|
| 189 |
+
ATOM 179 2HB GLU A 12 -4.237 2.141 -6.657 1.00 0.00 H
|
| 190 |
+
ATOM 180 1HG GLU A 12 -4.536 0.482 -8.390 1.00 0.00 H
|
| 191 |
+
ATOM 181 2HG GLU A 12 -4.824 -0.779 -7.193 1.00 0.00 H
|
| 192 |
+
ATOM 182 N THR A 13 -1.745 1.854 -4.358 1.00 0.00 N
|
| 193 |
+
ATOM 183 CA THR A 13 -0.864 2.781 -3.655 1.00 0.00 C
|
| 194 |
+
ATOM 184 C THR A 13 -0.025 2.046 -2.614 1.00 0.00 C
|
| 195 |
+
ATOM 185 O THR A 13 -0.376 0.941 -2.195 1.00 0.00 O
|
| 196 |
+
ATOM 186 CB THR A 13 -1.666 3.904 -2.972 1.00 0.00 C
|
| 197 |
+
ATOM 187 OG1 THR A 13 -2.430 3.350 -1.894 1.00 0.00 O
|
| 198 |
+
ATOM 188 CG2 THR A 13 -2.614 4.580 -3.957 1.00 0.00 C
|
| 199 |
+
ATOM 189 H THR A 13 -2.277 1.181 -3.825 1.00 0.00 H
|
| 200 |
+
ATOM 190 HA THR A 13 -0.190 3.236 -4.381 1.00 0.00 H
|
| 201 |
+
ATOM 191 HB THR A 13 -0.980 4.651 -2.575 1.00 0.00 H
|
| 202 |
+
ATOM 192 HG1 THR A 13 -2.269 2.405 -1.841 1.00 0.00 H
|
| 203 |
+
ATOM 193 1HG2 THR A 13 -3.167 5.369 -3.447 1.00 0.00 H
|
| 204 |
+
ATOM 194 2HG2 THR A 13 -2.040 5.011 -4.777 1.00 0.00 H
|
| 205 |
+
ATOM 195 3HG2 THR A 13 -3.314 3.844 -4.351 1.00 0.00 H
|
| 206 |
+
ATOM 196 N PRO A 14 1.046 2.659 -2.188 1.00 0.00 N
|
| 207 |
+
ATOM 197 CA PRO A 14 1.914 2.025 -1.193 1.00 0.00 C
|
| 208 |
+
ATOM 198 C PRO A 14 1.196 1.749 0.126 1.00 0.00 C
|
| 209 |
+
ATOM 199 O PRO A 14 1.447 0.726 0.768 1.00 0.00 O
|
| 210 |
+
ATOM 200 CB PRO A 14 3.036 3.048 -1.000 1.00 0.00 C
|
| 211 |
+
ATOM 201 CG PRO A 14 2.999 3.892 -2.233 1.00 0.00 C
|
| 212 |
+
ATOM 202 CD PRO A 14 1.605 3.863 -2.790 1.00 0.00 C
|
| 213 |
+
ATOM 203 HA PRO A 14 2.309 1.084 -1.604 1.00 0.00 H
|
| 214 |
+
ATOM 204 1HB PRO A 14 2.860 3.631 -0.084 1.00 0.00 H
|
| 215 |
+
ATOM 205 2HB PRO A 14 3.998 2.531 -0.872 1.00 0.00 H
|
| 216 |
+
ATOM 206 1HG PRO A 14 3.299 4.924 -1.996 1.00 0.00 H
|
| 217 |
+
ATOM 207 2HG PRO A 14 3.719 3.514 -2.974 1.00 0.00 H
|
| 218 |
+
ATOM 208 1HD PRO A 14 1.065 4.768 -2.475 1.00 0.00 H
|
| 219 |
+
ATOM 209 2HD PRO A 14 1.649 3.800 -3.887 1.00 0.00 H
|
| 220 |
+
ATOM 210 N GLU A 15 0.436 2.640 0.515 1.00 0.00 N
|
| 221 |
+
ATOM 211 CA GLU A 15 -0.346 2.463 1.735 1.00 0.00 C
|
| 222 |
+
ATOM 212 C GLU A 15 -1.228 1.220 1.650 1.00 0.00 C
|
| 223 |
+
ATOM 213 O GLU A 15 -1.278 0.418 2.582 1.00 0.00 O
|
| 224 |
+
ATOM 214 CB GLU A 15 -1.206 3.700 2.007 1.00 0.00 C
|
| 225 |
+
ATOM 215 CG GLU A 15 -0.545 4.719 2.925 1.00 0.00 C
|
| 226 |
+
ATOM 216 CD GLU A 15 0.377 5.679 2.190 1.00 0.00 C
|
| 227 |
+
ATOM 217 OE1 GLU A 15 1.223 6.328 2.845 1.00 0.00 O
|
| 228 |
+
ATOM 218 OE2 GLU A 15 0.250 5.784 0.950 1.00 0.00 O
|
| 229 |
+
ATOM 219 H GLU A 15 0.347 3.501 -0.006 1.00 0.00 H
|
| 230 |
+
ATOM 220 HA GLU A 15 0.342 2.327 2.570 1.00 0.00 H
|
| 231 |
+
ATOM 221 1HB GLU A 15 -1.441 4.194 1.064 1.00 0.00 H
|
| 232 |
+
ATOM 222 2HB GLU A 15 -2.149 3.395 2.461 1.00 0.00 H
|
| 233 |
+
ATOM 223 1HG GLU A 15 -1.320 5.296 3.428 1.00 0.00 H
|
| 234 |
+
ATOM 224 2HG GLU A 15 0.026 4.190 3.686 1.00 0.00 H
|
| 235 |
+
TER
|
| 236 |
+
score 80.978
|
| 237 |
+
silent_score 80.978
|
| 238 |
+
time 0
|
| 239 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_103_167_0001.pdb
ADDED
|
@@ -0,0 +1,259 @@
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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 THR A 15 1.33
|
| 11 |
+
ATOM 1 N ALA A 1 6.932 -0.988 1.762 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ALA A 1 7.317 -0.553 3.102 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ALA A 1 7.057 0.939 3.290 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ALA A 1 6.520 1.361 4.314 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ALA A 1 8.788 -0.870 3.363 1.00 0.00 C
|
| 16 |
+
ATOM 6 H ALA A 1 7.627 -1.409 1.163 1.00 0.00 H
|
| 17 |
+
ATOM 7 HA ALA A 1 6.706 -1.096 3.823 1.00 0.00 H
|
| 18 |
+
ATOM 8 1HB ALA A 1 9.059 -0.540 4.366 1.00 0.00 H
|
| 19 |
+
ATOM 9 2HB ALA A 1 8.949 -1.945 3.279 1.00 0.00 H
|
| 20 |
+
ATOM 10 3HB ALA A 1 9.407 -0.353 2.631 1.00 0.00 H
|
| 21 |
+
ATOM 11 N GLU A 2 7.476 1.824 2.199 1.00 0.00 N
|
| 22 |
+
ATOM 12 CA GLU A 2 7.301 3.269 2.307 1.00 0.00 C
|
| 23 |
+
ATOM 13 C GLU A 2 5.824 3.641 2.404 1.00 0.00 C
|
| 24 |
+
ATOM 14 O GLU A 2 5.438 4.458 3.242 1.00 0.00 O
|
| 25 |
+
ATOM 15 CB GLU A 2 7.945 3.979 1.113 1.00 0.00 C
|
| 26 |
+
ATOM 16 CG GLU A 2 7.878 5.498 1.192 1.00 0.00 C
|
| 27 |
+
ATOM 17 CD GLU A 2 8.495 6.188 -0.014 1.00 0.00 C
|
| 28 |
+
ATOM 18 OE1 GLU A 2 8.451 7.438 -0.086 1.00 0.00 O
|
| 29 |
+
ATOM 19 OE2 GLU A 2 9.026 5.475 -0.894 1.00 0.00 O
|
| 30 |
+
ATOM 20 H GLU A 2 7.890 1.440 1.362 1.00 0.00 H
|
| 31 |
+
ATOM 21 HA GLU A 2 7.791 3.610 3.220 1.00 0.00 H
|
| 32 |
+
ATOM 22 1HB GLU A 2 8.993 3.688 1.039 1.00 0.00 H
|
| 33 |
+
ATOM 23 2HB GLU A 2 7.452 3.664 0.193 1.00 0.00 H
|
| 34 |
+
ATOM 24 1HG GLU A 2 6.835 5.802 1.272 1.00 0.00 H
|
| 35 |
+
ATOM 25 2HG GLU A 2 8.394 5.827 2.093 1.00 0.00 H
|
| 36 |
+
ATOM 26 N PHE A 3 5.159 3.015 1.691 1.00 0.00 N
|
| 37 |
+
ATOM 27 CA PHE A 3 3.729 3.299 1.650 1.00 0.00 C
|
| 38 |
+
ATOM 28 C PHE A 3 3.044 2.812 2.922 1.00 0.00 C
|
| 39 |
+
ATOM 29 O PHE A 3 2.216 3.521 3.497 1.00 0.00 O
|
| 40 |
+
ATOM 30 CB PHE A 3 3.084 2.645 0.424 1.00 0.00 C
|
| 41 |
+
ATOM 31 CG PHE A 3 1.616 2.941 0.280 1.00 0.00 C
|
| 42 |
+
ATOM 32 CD1 PHE A 3 0.663 2.066 0.786 1.00 0.00 C
|
| 43 |
+
ATOM 33 CD2 PHE A 3 1.188 4.096 -0.363 1.00 0.00 C
|
| 44 |
+
ATOM 34 CE1 PHE A 3 -0.697 2.337 0.655 1.00 0.00 C
|
| 45 |
+
ATOM 35 CE2 PHE A 3 -0.169 4.374 -0.498 1.00 0.00 C
|
| 46 |
+
ATOM 36 CZ PHE A 3 -1.110 3.492 0.010 1.00 0.00 C
|
| 47 |
+
ATOM 37 H PHE A 3 5.533 2.285 1.101 1.00 0.00 H
|
| 48 |
+
ATOM 38 HA PHE A 3 3.592 4.379 1.580 1.00 0.00 H
|
| 49 |
+
ATOM 39 1HB PHE A 3 3.590 2.986 -0.478 1.00 0.00 H
|
| 50 |
+
ATOM 40 2HB PHE A 3 3.209 1.564 0.480 1.00 0.00 H
|
| 51 |
+
ATOM 41 HD1 PHE A 3 0.990 1.157 1.292 1.00 0.00 H
|
| 52 |
+
ATOM 42 HD2 PHE A 3 1.929 4.789 -0.763 1.00 0.00 H
|
| 53 |
+
ATOM 43 HE1 PHE A 3 -1.432 1.642 1.059 1.00 0.00 H
|
| 54 |
+
ATOM 44 HE2 PHE A 3 -0.493 5.284 -1.003 1.00 0.00 H
|
| 55 |
+
ATOM 45 HZ PHE A 3 -2.172 3.706 -0.099 1.00 0.00 H
|
| 56 |
+
ATOM 46 N TRP A 4 3.378 1.649 3.405 1.00 0.00 N
|
| 57 |
+
ATOM 47 CA TRP A 4 2.795 1.073 4.612 1.00 0.00 C
|
| 58 |
+
ATOM 48 C TRP A 4 2.948 2.020 5.797 1.00 0.00 C
|
| 59 |
+
ATOM 49 O TRP A 4 2.004 2.221 6.564 1.00 0.00 O
|
| 60 |
+
ATOM 50 CB TRP A 4 3.447 -0.276 4.932 1.00 0.00 C
|
| 61 |
+
ATOM 51 CG TRP A 4 2.782 -1.023 6.049 1.00 0.00 C
|
| 62 |
+
ATOM 52 CD1 TRP A 4 1.674 -1.820 5.963 1.00 0.00 C
|
| 63 |
+
ATOM 53 CD2 TRP A 4 3.181 -1.038 7.423 1.00 0.00 C
|
| 64 |
+
ATOM 54 NE1 TRP A 4 1.361 -2.330 7.201 1.00 0.00 N
|
| 65 |
+
ATOM 55 CE2 TRP A 4 2.269 -1.866 8.114 1.00 0.00 C
|
| 66 |
+
ATOM 56 CE3 TRP A 4 4.223 -0.431 8.138 1.00 0.00 C
|
| 67 |
+
ATOM 57 CZ2 TRP A 4 2.369 -2.104 9.487 1.00 0.00 C
|
| 68 |
+
ATOM 58 CZ3 TRP A 4 4.320 -0.669 9.504 1.00 0.00 C
|
| 69 |
+
ATOM 59 CH2 TRP A 4 3.397 -1.498 10.162 1.00 0.00 C
|
| 70 |
+
ATOM 60 H TRP A 4 4.083 1.129 2.903 1.00 0.00 H
|
| 71 |
+
ATOM 61 HA TRP A 4 1.731 0.913 4.440 1.00 0.00 H
|
| 72 |
+
ATOM 62 1HB TRP A 4 3.430 -0.908 4.044 1.00 0.00 H
|
| 73 |
+
ATOM 63 2HB TRP A 4 4.491 -0.120 5.203 1.00 0.00 H
|
| 74 |
+
ATOM 64 HD1 TRP A 4 1.121 -2.021 5.047 1.00 0.00 H
|
| 75 |
+
ATOM 65 HE1 TRP A 4 0.587 -2.946 7.405 1.00 0.00 H
|
| 76 |
+
ATOM 66 HE3 TRP A 4 4.943 0.212 7.633 1.00 0.00 H
|
| 77 |
+
ATOM 67 HZ2 TRP A 4 1.665 -2.746 10.016 1.00 0.00 H
|
| 78 |
+
ATOM 68 HZ3 TRP A 4 5.133 -0.194 10.054 1.00 0.00 H
|
| 79 |
+
ATOM 69 HH2 TRP A 4 3.503 -1.661 11.235 1.00 0.00 H
|
| 80 |
+
ATOM 70 N GLU A 5 4.151 2.655 5.797 1.00 0.00 N
|
| 81 |
+
ATOM 71 CA GLU A 5 4.359 3.568 6.918 1.00 0.00 C
|
| 82 |
+
ATOM 72 C GLU A 5 3.294 4.660 6.944 1.00 0.00 C
|
| 83 |
+
ATOM 73 O GLU A 5 2.798 5.026 8.012 1.00 0.00 O
|
| 84 |
+
ATOM 74 CB GLU A 5 5.754 4.195 6.850 1.00 0.00 C
|
| 85 |
+
ATOM 75 CG GLU A 5 6.163 4.924 8.121 1.00 0.00 C
|
| 86 |
+
ATOM 76 CD GLU A 5 7.618 5.365 8.118 1.00 0.00 C
|
| 87 |
+
ATOM 77 OE1 GLU A 5 8.112 5.836 9.168 1.00 0.00 O
|
| 88 |
+
ATOM 78 OE2 GLU A 5 8.269 5.239 7.057 1.00 0.00 O
|
| 89 |
+
ATOM 79 H GLU A 5 4.882 2.547 5.108 1.00 0.00 H
|
| 90 |
+
ATOM 80 HA GLU A 5 4.278 3.001 7.846 1.00 0.00 H
|
| 91 |
+
ATOM 81 1HB GLU A 5 6.493 3.418 6.651 1.00 0.00 H
|
| 92 |
+
ATOM 82 2HB GLU A 5 5.794 4.904 6.023 1.00 0.00 H
|
| 93 |
+
ATOM 83 1HG GLU A 5 5.532 5.804 8.242 1.00 0.00 H
|
| 94 |
+
ATOM 84 2HG GLU A 5 5.992 4.269 8.974 1.00 0.00 H
|
| 95 |
+
ATOM 85 N GLN A 6 2.928 4.983 5.899 1.00 0.00 N
|
| 96 |
+
ATOM 86 CA GLN A 6 1.955 6.065 5.782 1.00 0.00 C
|
| 97 |
+
ATOM 87 C GLN A 6 0.528 5.532 5.868 1.00 0.00 C
|
| 98 |
+
ATOM 88 O GLN A 6 -0.395 6.268 6.226 1.00 0.00 O
|
| 99 |
+
ATOM 89 CB GLN A 6 2.153 6.827 4.471 1.00 0.00 C
|
| 100 |
+
ATOM 90 CG GLN A 6 3.467 7.592 4.397 1.00 0.00 C
|
| 101 |
+
ATOM 91 CD GLN A 6 3.669 8.285 3.063 1.00 0.00 C
|
| 102 |
+
ATOM 92 OE1 GLN A 6 2.752 8.350 2.237 1.00 0.00 O
|
| 103 |
+
ATOM 93 NE2 GLN A 6 4.870 8.807 2.841 1.00 0.00 N
|
| 104 |
+
ATOM 94 H GLN A 6 3.266 4.533 5.061 1.00 0.00 H
|
| 105 |
+
ATOM 95 HA GLN A 6 2.105 6.756 6.611 1.00 0.00 H
|
| 106 |
+
ATOM 96 1HB GLN A 6 2.119 6.128 3.635 1.00 0.00 H
|
| 107 |
+
ATOM 97 2HB GLN A 6 1.338 7.538 4.337 1.00 0.00 H
|
| 108 |
+
ATOM 98 1HG GLN A 6 3.478 8.352 5.178 1.00 0.00 H
|
| 109 |
+
ATOM 99 2HG GLN A 6 4.291 6.894 4.544 1.00 0.00 H
|
| 110 |
+
ATOM 100 1HE2 GLN A 6 5.060 9.276 1.978 1.00 0.00 H
|
| 111 |
+
ATOM 101 2HE2 GLN A 6 5.585 8.732 3.536 1.00 0.00 H
|
| 112 |
+
ATOM 102 N HIS A 7 0.222 4.380 5.610 1.00 0.00 N
|
| 113 |
+
ATOM 103 CA HIS A 7 -1.138 3.867 5.493 1.00 0.00 C
|
| 114 |
+
ATOM 104 C HIS A 7 -1.288 2.533 6.216 1.00 0.00 C
|
| 115 |
+
ATOM 105 O HIS A 7 -1.643 1.524 5.602 1.00 0.00 O
|
| 116 |
+
ATOM 106 CB HIS A 7 -1.527 3.712 4.021 1.00 0.00 C
|
| 117 |
+
ATOM 107 CG HIS A 7 -1.597 5.009 3.280 1.00 0.00 C
|
| 118 |
+
ATOM 108 ND1 HIS A 7 -2.730 5.793 3.257 1.00 0.00 N
|
| 119 |
+
ATOM 109 CD2 HIS A 7 -0.671 5.659 2.537 1.00 0.00 C
|
| 120 |
+
ATOM 110 CE1 HIS A 7 -2.497 6.872 2.529 1.00 0.00 C
|
| 121 |
+
ATOM 111 NE2 HIS A 7 -1.255 6.815 2.080 1.00 0.00 N
|
| 122 |
+
ATOM 112 H HIS A 7 0.999 3.750 5.471 1.00 0.00 H
|
| 123 |
+
ATOM 113 HA HIS A 7 -1.832 4.568 5.955 1.00 0.00 H
|
| 124 |
+
ATOM 114 1HB HIS A 7 -0.803 3.070 3.519 1.00 0.00 H
|
| 125 |
+
ATOM 115 2HB HIS A 7 -2.500 3.225 3.951 1.00 0.00 H
|
| 126 |
+
ATOM 116 HD2 HIS A 7 0.348 5.326 2.337 1.00 0.00 H
|
| 127 |
+
ATOM 117 HE1 HIS A 7 -3.208 7.674 2.332 1.00 0.00 H
|
| 128 |
+
ATOM 118 HE2 HIS A 7 -0.805 7.506 1.497 1.00 0.00 H
|
| 129 |
+
ATOM 119 N ARG A 8 -0.836 2.444 7.465 1.00 0.00 N
|
| 130 |
+
ATOM 120 CA ARG A 8 -0.642 1.170 8.150 1.00 0.00 C
|
| 131 |
+
ATOM 121 C ARG A 8 -1.976 0.570 8.580 1.00 0.00 C
|
| 132 |
+
ATOM 122 O ARG A 8 -2.107 -0.651 8.690 1.00 0.00 O
|
| 133 |
+
ATOM 123 CB ARG A 8 0.269 1.348 9.367 1.00 0.00 C
|
| 134 |
+
ATOM 124 CG ARG A 8 -0.326 2.221 10.460 1.00 0.00 C
|
| 135 |
+
ATOM 125 CD ARG A 8 0.629 2.387 11.633 1.00 0.00 C
|
| 136 |
+
ATOM 126 NE ARG A 8 -0.086 2.466 12.904 1.00 0.00 N
|
| 137 |
+
ATOM 127 CZ ARG A 8 -0.044 3.504 13.734 1.00 0.00 C
|
| 138 |
+
ATOM 128 NH1 ARG A 8 0.683 4.576 13.442 1.00 0.00 N
|
| 139 |
+
ATOM 129 NH2 ARG A 8 -0.734 3.470 14.865 1.00 0.00 N
|
| 140 |
+
ATOM 130 H ARG A 8 -0.620 3.302 7.952 1.00 0.00 H
|
| 141 |
+
ATOM 131 HA ARG A 8 -0.167 0.474 7.458 1.00 0.00 H
|
| 142 |
+
ATOM 132 1HB ARG A 8 0.495 0.374 9.797 1.00 0.00 H
|
| 143 |
+
ATOM 133 2HB ARG A 8 1.213 1.794 9.053 1.00 0.00 H
|
| 144 |
+
ATOM 134 1HG ARG A 8 -0.547 3.209 10.056 1.00 0.00 H
|
| 145 |
+
ATOM 135 2HG ARG A 8 -1.246 1.766 10.829 1.00 0.00 H
|
| 146 |
+
ATOM 136 1HD ARG A 8 1.307 1.535 11.673 1.00 0.00 H
|
| 147 |
+
ATOM 137 2HD ARG A 8 1.205 3.303 11.506 1.00 0.00 H
|
| 148 |
+
ATOM 138 HE ARG A 8 -0.655 1.674 13.173 1.00 0.00 H
|
| 149 |
+
ATOM 139 1HH1 ARG A 8 1.212 4.609 12.582 1.00 0.00 H
|
| 150 |
+
ATOM 140 2HH1 ARG A 8 0.707 5.358 14.080 1.00 0.00 H
|
| 151 |
+
ATOM 141 1HH2 ARG A 8 -1.290 2.657 15.094 1.00 0.00 H
|
| 152 |
+
ATOM 142 2HH2 ARG A 8 -0.705 4.256 15.498 1.00 0.00 H
|
| 153 |
+
ATOM 143 N ASN A 9 -3.068 1.186 8.546 1.00 0.00 N
|
| 154 |
+
ATOM 144 CA ASN A 9 -4.351 0.639 8.973 1.00 0.00 C
|
| 155 |
+
ATOM 145 C ASN A 9 -5.252 0.327 7.782 1.00 0.00 C
|
| 156 |
+
ATOM 146 O ASN A 9 -6.388 -0.117 7.957 1.00 0.00 O
|
| 157 |
+
ATOM 147 CB ASN A 9 -5.053 1.604 9.932 1.00 0.00 C
|
| 158 |
+
ATOM 148 CG ASN A 9 -4.318 1.756 11.249 1.00 0.00 C
|
| 159 |
+
ATOM 149 OD1 ASN A 9 -3.775 0.788 11.786 1.00 0.00 O
|
| 160 |
+
ATOM 150 ND2 ASN A 9 -4.296 2.974 11.777 1.00 0.00 N
|
| 161 |
+
ATOM 151 H ASN A 9 -3.029 2.131 8.192 1.00 0.00 H
|
| 162 |
+
ATOM 152 HA ASN A 9 -4.170 -0.302 9.496 1.00 0.00 H
|
| 163 |
+
ATOM 153 1HB ASN A 9 -5.140 2.585 9.463 1.00 0.00 H
|
| 164 |
+
ATOM 154 2HB ASN A 9 -6.063 1.247 10.133 1.00 0.00 H
|
| 165 |
+
ATOM 155 1HD2 ASN A 9 -3.826 3.134 12.645 1.00 0.00 H
|
| 166 |
+
ATOM 156 2HD2 ASN A 9 -4.749 3.731 11.307 1.00 0.00 H
|
| 167 |
+
ATOM 157 N GLU A 10 -4.702 0.329 6.711 1.00 0.00 N
|
| 168 |
+
ATOM 158 CA GLU A 10 -5.495 0.001 5.530 1.00 0.00 C
|
| 169 |
+
ATOM 159 C GLU A 10 -5.238 -1.431 5.072 1.00 0.00 C
|
| 170 |
+
ATOM 160 O GLU A 10 -4.193 -2.008 5.378 1.00 0.00 O
|
| 171 |
+
ATOM 161 CB GLU A 10 -5.195 0.980 4.392 1.00 0.00 C
|
| 172 |
+
ATOM 162 CG GLU A 10 -5.569 2.421 4.705 1.00 0.00 C
|
| 173 |
+
ATOM 163 CD GLU A 10 -5.344 3.367 3.536 1.00 0.00 C
|
| 174 |
+
ATOM 164 OE1 GLU A 10 -5.503 4.597 3.711 1.00 0.00 O
|
| 175 |
+
ATOM 165 OE2 GLU A 10 -5.006 2.875 2.436 1.00 0.00 O
|
| 176 |
+
ATOM 166 H GLU A 10 -3.722 0.547 6.601 1.00 0.00 H
|
| 177 |
+
ATOM 167 HA GLU A 10 -6.551 0.082 5.789 1.00 0.00 H
|
| 178 |
+
ATOM 168 1HB GLU A 10 -4.131 0.949 4.156 1.00 0.00 H
|
| 179 |
+
ATOM 169 2HB GLU A 10 -5.738 0.675 3.497 1.00 0.00 H
|
| 180 |
+
ATOM 170 1HG GLU A 10 -6.621 2.459 4.987 1.00 0.00 H
|
| 181 |
+
ATOM 171 2HG GLU A 10 -4.981 2.761 5.556 1.00 0.00 H
|
| 182 |
+
ATOM 172 N CYS A 11 -6.184 -2.273 4.703 1.00 0.00 N
|
| 183 |
+
ATOM 173 CA CYS A 11 -6.190 -3.656 4.240 1.00 0.00 C
|
| 184 |
+
ATOM 174 C CYS A 11 -5.760 -3.744 2.781 1.00 0.00 C
|
| 185 |
+
ATOM 175 O CYS A 11 -6.596 -3.927 1.893 1.00 0.00 O
|
| 186 |
+
ATOM 176 CB CYS A 11 -7.578 -4.272 4.411 1.00 0.00 C
|
| 187 |
+
ATOM 177 SG CYS A 11 -7.628 -6.051 4.102 1.00 0.00 S
|
| 188 |
+
ATOM 178 H CYS A 11 -7.061 -1.779 4.787 1.00 0.00 H
|
| 189 |
+
ATOM 179 HA CYS A 11 -5.480 -4.225 4.841 1.00 0.00 H
|
| 190 |
+
ATOM 180 1HB CYS A 11 -7.933 -4.093 5.426 1.00 0.00 H
|
| 191 |
+
ATOM 181 2HB CYS A 11 -8.277 -3.788 3.729 1.00 0.00 H
|
| 192 |
+
ATOM 182 HG CYS A 11 -8.928 -6.197 4.340 1.00 0.00 H
|
| 193 |
+
ATOM 183 N VAL A 12 -4.575 -3.511 2.512 1.00 0.00 N
|
| 194 |
+
ATOM 184 CA VAL A 12 -4.014 -3.528 1.165 1.00 0.00 C
|
| 195 |
+
ATOM 185 C VAL A 12 -2.552 -3.965 1.220 1.00 0.00 C
|
| 196 |
+
ATOM 186 O VAL A 12 -1.874 -3.760 2.230 1.00 0.00 O
|
| 197 |
+
ATOM 187 CB VAL A 12 -4.133 -2.147 0.482 1.00 0.00 C
|
| 198 |
+
ATOM 188 CG1 VAL A 12 -5.596 -1.802 0.212 1.00 0.00 C
|
| 199 |
+
ATOM 189 CG2 VAL A 12 -3.476 -1.069 1.343 1.00 0.00 C
|
| 200 |
+
ATOM 190 H VAL A 12 -3.972 -3.297 3.293 1.00 0.00 H
|
| 201 |
+
ATOM 191 HA VAL A 12 -4.571 -4.251 0.567 1.00 0.00 H
|
| 202 |
+
ATOM 192 HB VAL A 12 -3.635 -2.187 -0.487 1.00 0.00 H
|
| 203 |
+
ATOM 193 1HG1 VAL A 12 -5.657 -0.826 -0.270 1.00 0.00 H
|
| 204 |
+
ATOM 194 2HG1 VAL A 12 -6.033 -2.556 -0.442 1.00 0.00 H
|
| 205 |
+
ATOM 195 3HG1 VAL A 12 -6.143 -1.776 1.154 1.00 0.00 H
|
| 206 |
+
ATOM 196 1HG2 VAL A 12 -3.567 -0.103 0.848 1.00 0.00 H
|
| 207 |
+
ATOM 197 2HG2 VAL A 12 -3.970 -1.028 2.314 1.00 0.00 H
|
| 208 |
+
ATOM 198 3HG2 VAL A 12 -2.421 -1.307 1.482 1.00 0.00 H
|
| 209 |
+
ATOM 199 N GLU A 13 -2.266 -4.825 0.292 1.00 0.00 N
|
| 210 |
+
ATOM 200 CA GLU A 13 -0.865 -5.170 0.074 1.00 0.00 C
|
| 211 |
+
ATOM 201 C GLU A 13 -0.080 -3.977 -0.466 1.00 0.00 C
|
| 212 |
+
ATOM 202 O GLU A 13 -0.513 -3.322 -1.417 1.00 0.00 O
|
| 213 |
+
ATOM 203 CB GLU A 13 -0.746 -6.356 -0.887 1.00 0.00 C
|
| 214 |
+
ATOM 204 CG GLU A 13 -1.171 -7.685 -0.279 1.00 0.00 C
|
| 215 |
+
ATOM 205 CD GLU A 13 -0.598 -8.889 -1.009 1.00 0.00 C
|
| 216 |
+
ATOM 206 OE1 GLU A 13 -0.777 -10.031 -0.529 1.00 0.00 O
|
| 217 |
+
ATOM 207 OE2 GLU A 13 0.036 -8.688 -2.069 1.00 0.00 O
|
| 218 |
+
ATOM 208 H GLU A 13 -2.975 -5.261 -0.281 1.00 0.00 H
|
| 219 |
+
ATOM 209 HA GLU A 13 -0.425 -5.452 1.031 1.00 0.00 H
|
| 220 |
+
ATOM 210 1HB GLU A 13 -1.361 -6.173 -1.768 1.00 0.00 H
|
| 221 |
+
ATOM 211 2HB GLU A 13 0.287 -6.450 -1.222 1.00 0.00 H
|
| 222 |
+
ATOM 212 1HG GLU A 13 -0.844 -7.719 0.760 1.00 0.00 H
|
| 223 |
+
ATOM 213 2HG GLU A 13 -2.258 -7.747 -0.291 1.00 0.00 H
|
| 224 |
+
ATOM 214 N MET A 14 1.073 -3.632 0.157 1.00 0.00 N
|
| 225 |
+
ATOM 215 CA MET A 14 1.851 -2.465 -0.249 1.00 0.00 C
|
| 226 |
+
ATOM 216 C MET A 14 3.331 -2.665 0.056 1.00 0.00 C
|
| 227 |
+
ATOM 217 O MET A 14 3.712 -3.654 0.685 1.00 0.00 O
|
| 228 |
+
ATOM 218 CB MET A 14 1.338 -1.206 0.452 1.00 0.00 C
|
| 229 |
+
ATOM 219 CG MET A 14 -0.115 -0.880 0.143 1.00 0.00 C
|
| 230 |
+
ATOM 220 SD MET A 14 -0.639 0.731 0.847 1.00 0.00 S
|
| 231 |
+
ATOM 221 CE MET A 14 -0.731 0.297 2.606 1.00 0.00 C
|
| 232 |
+
ATOM 222 H MET A 14 1.402 -4.200 0.924 1.00 0.00 H
|
| 233 |
+
ATOM 223 HA MET A 14 1.740 -2.333 -1.325 1.00 0.00 H
|
| 234 |
+
ATOM 224 1HB MET A 14 1.438 -1.324 1.530 1.00 0.00 H
|
| 235 |
+
ATOM 225 2HB MET A 14 1.948 -0.351 0.158 1.00 0.00 H
|
| 236 |
+
ATOM 226 1HG MET A 14 -0.259 -0.849 -0.936 1.00 0.00 H
|
| 237 |
+
ATOM 227 2HG MET A 14 -0.757 -1.660 0.550 1.00 0.00 H
|
| 238 |
+
ATOM 228 1HE MET A 14 -1.038 1.171 3.181 1.00 0.00 H
|
| 239 |
+
ATOM 229 2HE MET A 14 -1.458 -0.504 2.746 1.00 0.00 H
|
| 240 |
+
ATOM 230 3HE MET A 14 0.248 -0.038 2.950 1.00 0.00 H
|
| 241 |
+
ATOM 231 N THR A 15 4.047 -1.625 -0.465 1.00 0.00 N
|
| 242 |
+
ATOM 232 CA THR A 15 5.481 -1.540 -0.209 1.00 0.00 C
|
| 243 |
+
ATOM 233 C THR A 15 5.751 -0.921 1.159 1.00 0.00 C
|
| 244 |
+
ATOM 234 O THR A 15 4.863 -0.323 1.767 1.00 0.00 O
|
| 245 |
+
ATOM 235 CB THR A 15 6.195 -0.718 -1.298 1.00 0.00 C
|
| 246 |
+
ATOM 236 OG1 THR A 15 5.753 0.643 -1.227 1.00 0.00 O
|
| 247 |
+
ATOM 237 CG2 THR A 15 5.892 -1.266 -2.688 1.00 0.00 C
|
| 248 |
+
ATOM 238 H THR A 15 3.604 -0.911 -1.026 1.00 0.00 H
|
| 249 |
+
ATOM 239 HA THR A 15 5.894 -2.549 -0.217 1.00 0.00 H
|
| 250 |
+
ATOM 240 HB THR A 15 7.272 -0.753 -1.133 1.00 0.00 H
|
| 251 |
+
ATOM 241 HG1 THR A 15 5.112 0.734 -0.517 1.00 0.00 H
|
| 252 |
+
ATOM 242 1HG2 THR A 15 6.410 -0.666 -3.436 1.00 0.00 H
|
| 253 |
+
ATOM 243 2HG2 THR A 15 6.231 -2.300 -2.753 1.00 0.00 H
|
| 254 |
+
ATOM 244 3HG2 THR A 15 4.819 -1.224 -2.869 1.00 0.00 H
|
| 255 |
+
TER
|
| 256 |
+
score 566.298
|
| 257 |
+
silent_score 566.298
|
| 258 |
+
time 0
|
| 259 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_103_173_0001.pdb
ADDED
|
@@ -0,0 +1,253 @@
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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 PRO A 1 C VAL A 15 1.10
|
| 11 |
+
ATOM 1 N PRO A 1 6.740 -0.865 -7.560 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA PRO A 1 8.008 -0.261 -7.975 1.00 0.00 C
|
| 13 |
+
ATOM 3 C PRO A 1 9.006 -0.135 -6.825 1.00 0.00 C
|
| 14 |
+
ATOM 4 O PRO A 1 10.202 0.058 -7.046 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB PRO A 1 7.590 1.119 -8.488 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG PRO A 1 6.160 0.959 -8.891 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD PRO A 1 5.513 -0.038 -7.973 1.00 0.00 C
|
| 18 |
+
ATOM 8 HA PRO A 1 8.448 -0.863 -8.784 1.00 0.00 H
|
| 19 |
+
ATOM 9 1HB PRO A 1 7.723 1.871 -7.696 1.00 0.00 H
|
| 20 |
+
ATOM 10 2HB PRO A 1 8.234 1.419 -9.328 1.00 0.00 H
|
| 21 |
+
ATOM 11 1HG PRO A 1 5.640 1.927 -8.838 1.00 0.00 H
|
| 22 |
+
ATOM 12 2HG PRO A 1 6.095 0.620 -9.936 1.00 0.00 H
|
| 23 |
+
ATOM 13 1HD PRO A 1 5.046 0.490 -7.128 1.00 0.00 H
|
| 24 |
+
ATOM 14 2HD PRO A 1 4.763 -0.618 -8.531 1.00 0.00 H
|
| 25 |
+
ATOM 15 N PHE A 2 8.576 -0.233 -5.649 1.00 0.00 N
|
| 26 |
+
ATOM 16 CA PHE A 2 9.515 -0.014 -4.555 1.00 0.00 C
|
| 27 |
+
ATOM 17 C PHE A 2 9.625 -1.256 -3.679 1.00 0.00 C
|
| 28 |
+
ATOM 18 O PHE A 2 10.304 -1.239 -2.650 1.00 0.00 O
|
| 29 |
+
ATOM 19 CB PHE A 2 9.085 1.188 -3.709 1.00 0.00 C
|
| 30 |
+
ATOM 20 CG PHE A 2 7.595 1.390 -3.653 1.00 0.00 C
|
| 31 |
+
ATOM 21 CD1 PHE A 2 6.974 2.319 -4.479 1.00 0.00 C
|
| 32 |
+
ATOM 22 CD2 PHE A 2 6.814 0.650 -2.774 1.00 0.00 C
|
| 33 |
+
ATOM 23 CE1 PHE A 2 5.595 2.507 -4.430 1.00 0.00 C
|
| 34 |
+
ATOM 24 CE2 PHE A 2 5.436 0.833 -2.720 1.00 0.00 C
|
| 35 |
+
ATOM 25 CZ PHE A 2 4.828 1.763 -3.548 1.00 0.00 C
|
| 36 |
+
ATOM 26 H PHE A 2 7.614 -0.455 -5.435 1.00 0.00 H
|
| 37 |
+
ATOM 27 HA PHE A 2 10.498 0.193 -4.979 1.00 0.00 H
|
| 38 |
+
ATOM 28 1HB PHE A 2 9.450 1.065 -2.690 1.00 0.00 H
|
| 39 |
+
ATOM 29 2HB PHE A 2 9.536 2.095 -4.110 1.00 0.00 H
|
| 40 |
+
ATOM 30 HD1 PHE A 2 7.579 2.904 -5.172 1.00 0.00 H
|
| 41 |
+
ATOM 31 HD2 PHE A 2 7.292 -0.082 -2.122 1.00 0.00 H
|
| 42 |
+
ATOM 32 HE1 PHE A 2 5.122 3.238 -5.085 1.00 0.00 H
|
| 43 |
+
ATOM 33 HE2 PHE A 2 4.834 0.246 -2.026 1.00 0.00 H
|
| 44 |
+
ATOM 34 HZ PHE A 2 3.750 1.910 -3.504 1.00 0.00 H
|
| 45 |
+
ATOM 35 N GLY A 3 9.184 -2.268 -4.284 1.00 0.00 N
|
| 46 |
+
ATOM 36 CA GLY A 3 9.304 -3.517 -3.549 1.00 0.00 C
|
| 47 |
+
ATOM 37 C GLY A 3 8.015 -4.316 -3.517 1.00 0.00 C
|
| 48 |
+
ATOM 38 O GLY A 3 7.157 -4.155 -4.386 1.00 0.00 O
|
| 49 |
+
ATOM 39 H GLY A 3 8.770 -2.277 -5.205 1.00 0.00 H
|
| 50 |
+
ATOM 40 1HA GLY A 3 10.084 -4.131 -3.999 1.00 0.00 H
|
| 51 |
+
ATOM 41 2HA GLY A 3 9.611 -3.308 -2.525 1.00 0.00 H
|
| 52 |
+
ATOM 42 N TRP A 4 7.931 -5.275 -2.502 1.00 0.00 N
|
| 53 |
+
ATOM 43 CA TRP A 4 6.791 -6.181 -2.422 1.00 0.00 C
|
| 54 |
+
ATOM 44 C TRP A 4 5.858 -5.783 -1.283 1.00 0.00 C
|
| 55 |
+
ATOM 45 O TRP A 4 6.314 -5.426 -0.194 1.00 0.00 O
|
| 56 |
+
ATOM 46 CB TRP A 4 7.264 -7.625 -2.230 1.00 0.00 C
|
| 57 |
+
ATOM 47 CG TRP A 4 7.990 -8.191 -3.413 1.00 0.00 C
|
| 58 |
+
ATOM 48 CD1 TRP A 4 9.338 -8.173 -3.639 1.00 0.00 C
|
| 59 |
+
ATOM 49 CD2 TRP A 4 7.403 -8.855 -4.537 1.00 0.00 C
|
| 60 |
+
ATOM 50 NE1 TRP A 4 9.625 -8.787 -4.836 1.00 0.00 N
|
| 61 |
+
ATOM 51 CE2 TRP A 4 8.457 -9.214 -5.407 1.00 0.00 C
|
| 62 |
+
ATOM 52 CE3 TRP A 4 6.088 -9.182 -4.893 1.00 0.00 C
|
| 63 |
+
ATOM 53 CZ2 TRP A 4 8.234 -9.885 -6.612 1.00 0.00 C
|
| 64 |
+
ATOM 54 CZ3 TRP A 4 5.869 -9.850 -6.092 1.00 0.00 C
|
| 65 |
+
ATOM 55 CH2 TRP A 4 6.938 -10.194 -6.936 1.00 0.00 C
|
| 66 |
+
ATOM 56 H TRP A 4 8.666 -5.346 -1.812 1.00 0.00 H
|
| 67 |
+
ATOM 57 HA TRP A 4 6.234 -6.119 -3.357 1.00 0.00 H
|
| 68 |
+
ATOM 58 1HB TRP A 4 7.929 -7.679 -1.368 1.00 0.00 H
|
| 69 |
+
ATOM 59 2HB TRP A 4 6.406 -8.264 -2.022 1.00 0.00 H
|
| 70 |
+
ATOM 60 HD1 TRP A 4 10.076 -7.736 -2.969 1.00 0.00 H
|
| 71 |
+
ATOM 61 HE1 TRP A 4 10.547 -8.904 -5.231 1.00 0.00 H
|
| 72 |
+
ATOM 62 HE3 TRP A 4 5.255 -8.920 -4.242 1.00 0.00 H
|
| 73 |
+
ATOM 63 HZ2 TRP A 4 9.050 -10.162 -7.281 1.00 0.00 H
|
| 74 |
+
ATOM 64 HZ3 TRP A 4 4.843 -10.101 -6.362 1.00 0.00 H
|
| 75 |
+
ATOM 65 HH2 TRP A 4 6.730 -10.718 -7.869 1.00 0.00 H
|
| 76 |
+
ATOM 66 N VAL A 5 4.728 -5.648 -1.664 1.00 0.00 N
|
| 77 |
+
ATOM 67 CA VAL A 5 3.792 -5.281 -0.607 1.00 0.00 C
|
| 78 |
+
ATOM 68 C VAL A 5 2.751 -6.384 -0.431 1.00 0.00 C
|
| 79 |
+
ATOM 69 O VAL A 5 2.364 -7.041 -1.400 1.00 0.00 O
|
| 80 |
+
ATOM 70 CB VAL A 5 3.096 -3.934 -0.907 1.00 0.00 C
|
| 81 |
+
ATOM 71 CG1 VAL A 5 1.987 -4.119 -1.941 1.00 0.00 C
|
| 82 |
+
ATOM 72 CG2 VAL A 5 2.538 -3.324 0.377 1.00 0.00 C
|
| 83 |
+
ATOM 73 H VAL A 5 4.385 -5.761 -2.607 1.00 0.00 H
|
| 84 |
+
ATOM 74 HA VAL A 5 4.347 -5.175 0.326 1.00 0.00 H
|
| 85 |
+
ATOM 75 HB VAL A 5 3.823 -3.249 -1.344 1.00 0.00 H
|
| 86 |
+
ATOM 76 1HG1 VAL A 5 1.510 -3.159 -2.139 1.00 0.00 H
|
| 87 |
+
ATOM 77 2HG1 VAL A 5 2.413 -4.509 -2.865 1.00 0.00 H
|
| 88 |
+
ATOM 78 3HG1 VAL A 5 1.246 -4.820 -1.558 1.00 0.00 H
|
| 89 |
+
ATOM 79 1HG2 VAL A 5 2.052 -2.376 0.148 1.00 0.00 H
|
| 90 |
+
ATOM 80 2HG2 VAL A 5 1.812 -4.007 0.819 1.00 0.00 H
|
| 91 |
+
ATOM 81 3HG2 VAL A 5 3.352 -3.153 1.082 1.00 0.00 H
|
| 92 |
+
ATOM 82 N GLU A 6 2.204 -6.739 0.911 1.00 0.00 N
|
| 93 |
+
ATOM 83 CA GLU A 6 1.136 -7.691 1.205 1.00 0.00 C
|
| 94 |
+
ATOM 84 C GLU A 6 -0.236 -7.081 0.935 1.00 0.00 C
|
| 95 |
+
ATOM 85 O GLU A 6 -0.576 -6.034 1.490 1.00 0.00 O
|
| 96 |
+
ATOM 86 CB GLU A 6 1.224 -8.167 2.657 1.00 0.00 C
|
| 97 |
+
ATOM 87 CG GLU A 6 0.383 -9.400 2.952 1.00 0.00 C
|
| 98 |
+
ATOM 88 CD GLU A 6 0.573 -9.933 4.363 1.00 0.00 C
|
| 99 |
+
ATOM 89 OE1 GLU A 6 -0.159 -9.496 5.281 1.00 0.00 O
|
| 100 |
+
ATOM 90 OE2 GLU A 6 1.462 -10.793 4.554 1.00 0.00 O
|
| 101 |
+
ATOM 91 H GLU A 6 2.647 -6.246 1.673 1.00 0.00 H
|
| 102 |
+
ATOM 92 HA GLU A 6 1.251 -8.554 0.549 1.00 0.00 H
|
| 103 |
+
ATOM 93 1HB GLU A 6 2.261 -8.396 2.903 1.00 0.00 H
|
| 104 |
+
ATOM 94 2HB GLU A 6 0.899 -7.367 3.322 1.00 0.00 H
|
| 105 |
+
ATOM 95 1HG GLU A 6 -0.669 -9.152 2.812 1.00 0.00 H
|
| 106 |
+
ATOM 96 2HG GLU A 6 0.641 -10.182 2.239 1.00 0.00 H
|
| 107 |
+
ATOM 97 N THR A 7 -0.944 -7.656 -0.086 1.00 0.00 N
|
| 108 |
+
ATOM 98 CA THR A 7 -2.312 -7.223 -0.346 1.00 0.00 C
|
| 109 |
+
ATOM 99 C THR A 7 -3.241 -7.660 0.783 1.00 0.00 C
|
| 110 |
+
ATOM 100 O THR A 7 -2.910 -8.566 1.551 1.00 0.00 O
|
| 111 |
+
ATOM 101 CB THR A 7 -2.830 -7.781 -1.685 1.00 0.00 C
|
| 112 |
+
ATOM 102 OG1 THR A 7 -2.862 -9.212 -1.619 1.00 0.00 O
|
| 113 |
+
ATOM 103 CG2 THR A 7 -1.931 -7.358 -2.841 1.00 0.00 C
|
| 114 |
+
ATOM 104 H THR A 7 -0.538 -8.377 -0.665 1.00 0.00 H
|
| 115 |
+
ATOM 105 HA THR A 7 -2.326 -6.134 -0.402 1.00 0.00 H
|
| 116 |
+
ATOM 106 HB THR A 7 -3.838 -7.409 -1.868 1.00 0.00 H
|
| 117 |
+
ATOM 107 HG1 THR A 7 -2.554 -9.499 -0.756 1.00 0.00 H
|
| 118 |
+
ATOM 108 1HG2 THR A 7 -2.321 -7.766 -3.773 1.00 0.00 H
|
| 119 |
+
ATOM 109 2HG2 THR A 7 -1.906 -6.270 -2.903 1.00 0.00 H
|
| 120 |
+
ATOM 110 3HG2 THR A 7 -0.923 -7.735 -2.674 1.00 0.00 H
|
| 121 |
+
ATOM 111 N PRO A 8 -4.451 -6.960 0.948 1.00 0.00 N
|
| 122 |
+
ATOM 112 CA PRO A 8 -5.401 -7.267 2.019 1.00 0.00 C
|
| 123 |
+
ATOM 113 C PRO A 8 -5.850 -8.727 2.011 1.00 0.00 C
|
| 124 |
+
ATOM 114 O PRO A 8 -6.237 -9.263 3.052 1.00 0.00 O
|
| 125 |
+
ATOM 115 CB PRO A 8 -6.578 -6.333 1.726 1.00 0.00 C
|
| 126 |
+
ATOM 116 CG PRO A 8 -6.007 -5.263 0.852 1.00 0.00 C
|
| 127 |
+
ATOM 117 CD PRO A 8 -4.821 -5.825 0.122 1.00 0.00 C
|
| 128 |
+
ATOM 118 HA PRO A 8 -4.943 -7.026 2.989 1.00 0.00 H
|
| 129 |
+
ATOM 119 1HB PRO A 8 -7.388 -6.892 1.234 1.00 0.00 H
|
| 130 |
+
ATOM 120 2HB PRO A 8 -6.986 -5.936 2.667 1.00 0.00 H
|
| 131 |
+
ATOM 121 1HG PRO A 8 -6.767 -4.909 0.140 1.00 0.00 H
|
| 132 |
+
ATOM 122 2HG PRO A 8 -5.711 -4.395 1.459 1.00 0.00 H
|
| 133 |
+
ATOM 123 1HD PRO A 8 -5.125 -6.134 -0.889 1.00 0.00 H
|
| 134 |
+
ATOM 124 2HD PRO A 8 -4.026 -5.066 0.073 1.00 0.00 H
|
| 135 |
+
ATOM 125 N ASP A 9 -5.722 -9.277 0.875 1.00 0.00 N
|
| 136 |
+
ATOM 126 CA ASP A 9 -6.129 -10.674 0.756 1.00 0.00 C
|
| 137 |
+
ATOM 127 C ASP A 9 -4.968 -11.612 1.077 1.00 0.00 C
|
| 138 |
+
ATOM 128 O ASP A 9 -5.137 -12.833 1.095 1.00 0.00 O
|
| 139 |
+
ATOM 129 CB ASP A 9 -6.664 -10.960 -0.648 1.00 0.00 C
|
| 140 |
+
ATOM 130 CG ASP A 9 -5.646 -10.680 -1.740 1.00 0.00 C
|
| 141 |
+
ATOM 131 OD1 ASP A 9 -4.731 -9.855 -1.524 1.00 0.00 O
|
| 142 |
+
ATOM 132 OD2 ASP A 9 -5.761 -11.286 -2.826 1.00 0.00 O
|
| 143 |
+
ATOM 133 H ASP A 9 -5.357 -8.800 0.063 1.00 0.00 H
|
| 144 |
+
ATOM 134 HA ASP A 9 -6.924 -10.865 1.477 1.00 0.00 H
|
| 145 |
+
ATOM 135 1HB ASP A 9 -6.968 -12.005 -0.716 1.00 0.00 H
|
| 146 |
+
ATOM 136 2HB ASP A 9 -7.548 -10.349 -0.832 1.00 0.00 H
|
| 147 |
+
ATOM 137 N GLY A 10 -3.878 -11.017 1.317 1.00 0.00 N
|
| 148 |
+
ATOM 138 CA GLY A 10 -2.762 -11.825 1.781 1.00 0.00 C
|
| 149 |
+
ATOM 139 C GLY A 10 -1.800 -12.206 0.672 1.00 0.00 C
|
| 150 |
+
ATOM 140 O GLY A 10 -0.808 -12.898 0.914 1.00 0.00 O
|
| 151 |
+
ATOM 141 H GLY A 10 -3.751 -10.022 1.202 1.00 0.00 H
|
| 152 |
+
ATOM 142 1HA GLY A 10 -2.212 -11.280 2.548 1.00 0.00 H
|
| 153 |
+
ATOM 143 2HA GLY A 10 -3.140 -12.736 2.243 1.00 0.00 H
|
| 154 |
+
ATOM 144 N ARG A 11 -1.968 -11.854 -0.523 1.00 0.00 N
|
| 155 |
+
ATOM 145 CA ARG A 11 -1.055 -12.041 -1.646 1.00 0.00 C
|
| 156 |
+
ATOM 146 C ARG A 11 -0.041 -10.905 -1.722 1.00 0.00 C
|
| 157 |
+
ATOM 147 O ARG A 11 -0.319 -9.787 -1.282 1.00 0.00 O
|
| 158 |
+
ATOM 148 CB ARG A 11 -1.833 -12.139 -2.960 1.00 0.00 C
|
| 159 |
+
ATOM 149 CG ARG A 11 -2.630 -13.425 -3.110 1.00 0.00 C
|
| 160 |
+
ATOM 150 CD ARG A 11 -3.327 -13.502 -4.462 1.00 0.00 C
|
| 161 |
+
ATOM 151 NE ARG A 11 -3.698 -14.873 -4.799 1.00 0.00 N
|
| 162 |
+
ATOM 152 CZ ARG A 11 -4.925 -15.267 -5.128 1.00 0.00 C
|
| 163 |
+
ATOM 153 NH1 ARG A 11 -5.928 -14.397 -5.171 1.00 0.00 N
|
| 164 |
+
ATOM 154 NH2 ARG A 11 -5.152 -16.540 -5.417 1.00 0.00 N
|
| 165 |
+
ATOM 155 H ARG A 11 -2.852 -11.391 -0.679 1.00 0.00 H
|
| 166 |
+
ATOM 156 HA ARG A 11 -0.507 -12.972 -1.495 1.00 0.00 H
|
| 167 |
+
ATOM 157 1HB ARG A 11 -2.524 -11.301 -3.036 1.00 0.00 H
|
| 168 |
+
ATOM 158 2HB ARG A 11 -1.140 -12.069 -3.799 1.00 0.00 H
|
| 169 |
+
ATOM 159 1HG ARG A 11 -1.960 -14.281 -3.021 1.00 0.00 H
|
| 170 |
+
ATOM 160 2HG ARG A 11 -3.390 -13.476 -2.329 1.00 0.00 H
|
| 171 |
+
ATOM 161 1HD ARG A 11 -4.233 -12.897 -4.439 1.00 0.00 H
|
| 172 |
+
ATOM 162 2HD ARG A 11 -2.660 -13.127 -5.237 1.00 0.00 H
|
| 173 |
+
ATOM 163 HE ARG A 11 -2.970 -15.575 -4.781 1.00 0.00 H
|
| 174 |
+
ATOM 164 1HH1 ARG A 11 -5.763 -13.425 -4.952 1.00 0.00 H
|
| 175 |
+
ATOM 165 2HH1 ARG A 11 -6.855 -14.708 -5.422 1.00 0.00 H
|
| 176 |
+
ATOM 166 1HH2 ARG A 11 -4.394 -17.208 -5.387 1.00 0.00 H
|
| 177 |
+
ATOM 167 2HH2 ARG A 11 -6.082 -16.843 -5.667 1.00 0.00 H
|
| 178 |
+
ATOM 168 N TRP A 12 1.147 -11.349 -2.345 1.00 0.00 N
|
| 179 |
+
ATOM 169 CA TRP A 12 2.174 -10.329 -2.529 1.00 0.00 C
|
| 180 |
+
ATOM 170 C TRP A 12 2.166 -9.799 -3.959 1.00 0.00 C
|
| 181 |
+
ATOM 171 O TRP A 12 2.043 -10.571 -4.913 1.00 0.00 O
|
| 182 |
+
ATOM 172 CB TRP A 12 3.557 -10.891 -2.187 1.00 0.00 C
|
| 183 |
+
ATOM 173 CG TRP A 12 3.723 -11.267 -0.746 1.00 0.00 C
|
| 184 |
+
ATOM 174 CD1 TRP A 12 3.385 -12.455 -0.160 1.00 0.00 C
|
| 185 |
+
ATOM 175 CD2 TRP A 12 4.263 -10.446 0.294 1.00 0.00 C
|
| 186 |
+
ATOM 176 NE1 TRP A 12 3.684 -12.423 1.183 1.00 0.00 N
|
| 187 |
+
ATOM 177 CE2 TRP A 12 4.224 -11.203 1.487 1.00 0.00 C
|
| 188 |
+
ATOM 178 CE3 TRP A 12 4.779 -9.144 0.334 1.00 0.00 C
|
| 189 |
+
ATOM 179 CZ2 TRP A 12 4.681 -10.698 2.707 1.00 0.00 C
|
| 190 |
+
ATOM 180 CZ3 TRP A 12 5.233 -8.644 1.549 1.00 0.00 C
|
| 191 |
+
ATOM 181 CH2 TRP A 12 5.181 -9.421 2.717 1.00 0.00 C
|
| 192 |
+
ATOM 182 H TRP A 12 1.327 -12.291 -2.661 1.00 0.00 H
|
| 193 |
+
ATOM 183 HA TRP A 12 1.960 -9.498 -1.857 1.00 0.00 H
|
| 194 |
+
ATOM 184 1HB TRP A 12 3.750 -11.777 -2.792 1.00 0.00 H
|
| 195 |
+
ATOM 185 2HB TRP A 12 4.321 -10.154 -2.434 1.00 0.00 H
|
| 196 |
+
ATOM 186 HD1 TRP A 12 2.943 -13.303 -0.681 1.00 0.00 H
|
| 197 |
+
ATOM 187 HE1 TRP A 12 3.530 -13.176 1.838 1.00 0.00 H
|
| 198 |
+
ATOM 188 HE3 TRP A 12 4.826 -8.537 -0.570 1.00 0.00 H
|
| 199 |
+
ATOM 189 HZ2 TRP A 12 4.650 -11.285 3.625 1.00 0.00 H
|
| 200 |
+
ATOM 190 HZ3 TRP A 12 5.631 -7.629 1.572 1.00 0.00 H
|
| 201 |
+
ATOM 191 HH2 TRP A 12 5.547 -8.996 3.652 1.00 0.00 H
|
| 202 |
+
ATOM 192 N THR A 13 2.029 -8.535 -4.052 1.00 0.00 N
|
| 203 |
+
ATOM 193 CA THR A 13 2.135 -7.929 -5.375 1.00 0.00 C
|
| 204 |
+
ATOM 194 C THR A 13 3.360 -7.022 -5.458 1.00 0.00 C
|
| 205 |
+
ATOM 195 O THR A 13 3.790 -6.458 -4.450 1.00 0.00 O
|
| 206 |
+
ATOM 196 CB THR A 13 0.871 -7.122 -5.723 1.00 0.00 C
|
| 207 |
+
ATOM 197 OG1 THR A 13 0.935 -6.712 -7.094 1.00 0.00 O
|
| 208 |
+
ATOM 198 CG2 THR A 13 0.748 -5.885 -4.840 1.00 0.00 C
|
| 209 |
+
ATOM 199 H THR A 13 1.852 -7.944 -3.253 1.00 0.00 H
|
| 210 |
+
ATOM 200 HA THR A 13 2.246 -8.725 -6.112 1.00 0.00 H
|
| 211 |
+
ATOM 201 HB THR A 13 -0.010 -7.747 -5.579 1.00 0.00 H
|
| 212 |
+
ATOM 202 HG1 THR A 13 1.751 -7.033 -7.486 1.00 0.00 H
|
| 213 |
+
ATOM 203 1HG2 THR A 13 -0.154 -5.335 -5.108 1.00 0.00 H
|
| 214 |
+
ATOM 204 2HG2 THR A 13 0.691 -6.188 -3.795 1.00 0.00 H
|
| 215 |
+
ATOM 205 3HG2 THR A 13 1.618 -5.247 -4.985 1.00 0.00 H
|
| 216 |
+
ATOM 206 N GLN A 14 3.978 -6.947 -6.611 1.00 0.00 N
|
| 217 |
+
ATOM 207 CA GLN A 14 5.164 -6.136 -6.864 1.00 0.00 C
|
| 218 |
+
ATOM 208 C GLN A 14 4.791 -4.676 -7.104 1.00 0.00 C
|
| 219 |
+
ATOM 209 O GLN A 14 3.930 -4.378 -7.935 1.00 0.00 O
|
| 220 |
+
ATOM 210 CB GLN A 14 5.943 -6.683 -8.062 1.00 0.00 C
|
| 221 |
+
ATOM 211 CG GLN A 14 7.310 -6.039 -8.253 1.00 0.00 C
|
| 222 |
+
ATOM 212 CD GLN A 14 8.087 -6.643 -9.407 1.00 0.00 C
|
| 223 |
+
ATOM 213 OE1 GLN A 14 7.508 -7.257 -10.309 1.00 0.00 O
|
| 224 |
+
ATOM 214 NE2 GLN A 14 9.405 -6.475 -9.387 1.00 0.00 N
|
| 225 |
+
ATOM 215 H GLN A 14 3.589 -7.497 -7.363 1.00 0.00 H
|
| 226 |
+
ATOM 216 HA GLN A 14 5.805 -6.177 -5.984 1.00 0.00 H
|
| 227 |
+
ATOM 217 1HB GLN A 14 6.087 -7.757 -7.943 1.00 0.00 H
|
| 228 |
+
ATOM 218 2HB GLN A 14 5.365 -6.529 -8.973 1.00 0.00 H
|
| 229 |
+
ATOM 219 1HG GLN A 14 7.175 -4.976 -8.455 1.00 0.00 H
|
| 230 |
+
ATOM 220 2HG GLN A 14 7.894 -6.175 -7.343 1.00 0.00 H
|
| 231 |
+
ATOM 221 1HE2 GLN A 14 9.969 -6.852 -10.123 1.00 0.00 H
|
| 232 |
+
ATOM 222 2HE2 GLN A 14 9.834 -5.972 -8.637 1.00 0.00 H
|
| 233 |
+
ATOM 223 N VAL A 15 5.449 -3.766 -6.422 1.00 0.00 N
|
| 234 |
+
ATOM 224 CA VAL A 15 5.343 -2.338 -6.703 1.00 0.00 C
|
| 235 |
+
ATOM 225 C VAL A 15 6.737 -1.743 -6.890 1.00 0.00 C
|
| 236 |
+
ATOM 226 O VAL A 15 7.714 -2.236 -6.326 1.00 0.00 O
|
| 237 |
+
ATOM 227 CB VAL A 15 4.592 -1.593 -5.577 1.00 0.00 C
|
| 238 |
+
ATOM 228 CG1 VAL A 15 3.150 -2.085 -5.472 1.00 0.00 C
|
| 239 |
+
ATOM 229 CG2 VAL A 15 5.318 -1.769 -4.244 1.00 0.00 C
|
| 240 |
+
ATOM 230 H VAL A 15 6.051 -4.077 -5.673 1.00 0.00 H
|
| 241 |
+
ATOM 231 HA VAL A 15 4.782 -2.208 -7.629 1.00 0.00 H
|
| 242 |
+
ATOM 232 HB VAL A 15 4.546 -0.532 -5.824 1.00 0.00 H
|
| 243 |
+
ATOM 233 1HG1 VAL A 15 2.639 -1.547 -4.673 1.00 0.00 H
|
| 244 |
+
ATOM 234 2HG1 VAL A 15 2.635 -1.907 -6.416 1.00 0.00 H
|
| 245 |
+
ATOM 235 3HG1 VAL A 15 3.145 -3.152 -5.251 1.00 0.00 H
|
| 246 |
+
ATOM 236 1HG2 VAL A 15 4.776 -1.238 -3.462 1.00 0.00 H
|
| 247 |
+
ATOM 237 2HG2 VAL A 15 5.369 -2.829 -3.995 1.00 0.00 H
|
| 248 |
+
ATOM 238 3HG2 VAL A 15 6.328 -1.366 -4.324 1.00 0.00 H
|
| 249 |
+
TER
|
| 250 |
+
score 43.725
|
| 251 |
+
silent_score 43.725
|
| 252 |
+
time 0
|
| 253 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_103_182_0001.pdb
ADDED
|
@@ -0,0 +1,257 @@
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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 THR A 15 1.45
|
| 11 |
+
ATOM 1 N GLY A 1 9.519 -2.250 -0.274 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLY A 1 9.471 -2.249 -1.728 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLY A 1 8.214 -1.606 -2.282 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLY A 1 7.364 -1.131 -1.528 1.00 0.00 O
|
| 15 |
+
ATOM 5 H GLY A 1 9.423 -1.375 0.222 1.00 0.00 H
|
| 16 |
+
ATOM 6 1HA GLY A 1 10.338 -1.717 -2.120 1.00 0.00 H
|
| 17 |
+
ATOM 7 2HA GLY A 1 9.530 -3.273 -2.094 1.00 0.00 H
|
| 18 |
+
ATOM 8 N PRO A 2 8.108 -1.606 -3.847 1.00 0.00 N
|
| 19 |
+
ATOM 9 CA PRO A 2 7.091 -0.805 -4.532 1.00 0.00 C
|
| 20 |
+
ATOM 10 C PRO A 2 5.669 -1.172 -4.113 1.00 0.00 C
|
| 21 |
+
ATOM 11 O PRO A 2 4.737 -0.395 -4.332 1.00 0.00 O
|
| 22 |
+
ATOM 12 CB PRO A 2 7.326 -1.126 -6.010 1.00 0.00 C
|
| 23 |
+
ATOM 13 CG PRO A 2 8.047 -2.435 -6.007 1.00 0.00 C
|
| 24 |
+
ATOM 14 CD PRO A 2 8.857 -2.530 -4.746 1.00 0.00 C
|
| 25 |
+
ATOM 15 HA PRO A 2 7.273 0.261 -4.329 1.00 0.00 H
|
| 26 |
+
ATOM 16 1HB PRO A 2 6.364 -1.176 -6.542 1.00 0.00 H
|
| 27 |
+
ATOM 17 2HB PRO A 2 7.912 -0.323 -6.481 1.00 0.00 H
|
| 28 |
+
ATOM 18 1HG PRO A 2 7.328 -3.265 -6.068 1.00 0.00 H
|
| 29 |
+
ATOM 19 2HG PRO A 2 8.697 -2.513 -6.891 1.00 0.00 H
|
| 30 |
+
ATOM 20 1HD PRO A 2 8.850 -3.568 -4.383 1.00 0.00 H
|
| 31 |
+
ATOM 21 2HD PRO A 2 9.886 -2.195 -4.944 1.00 0.00 H
|
| 32 |
+
ATOM 22 N TYR A 3 5.623 -2.261 -3.520 1.00 0.00 N
|
| 33 |
+
ATOM 23 CA TYR A 3 4.295 -2.725 -3.135 1.00 0.00 C
|
| 34 |
+
ATOM 24 C TYR A 3 4.137 -2.726 -1.619 1.00 0.00 C
|
| 35 |
+
ATOM 25 O TYR A 3 3.357 -3.508 -1.070 1.00 0.00 O
|
| 36 |
+
ATOM 26 CB TYR A 3 4.035 -4.130 -3.687 1.00 0.00 C
|
| 37 |
+
ATOM 27 CG TYR A 3 4.254 -4.247 -5.176 1.00 0.00 C
|
| 38 |
+
ATOM 28 CD1 TYR A 3 3.388 -3.632 -6.077 1.00 0.00 C
|
| 39 |
+
ATOM 29 CD2 TYR A 3 5.325 -4.972 -5.685 1.00 0.00 C
|
| 40 |
+
ATOM 30 CE1 TYR A 3 3.584 -3.738 -7.450 1.00 0.00 C
|
| 41 |
+
ATOM 31 CE2 TYR A 3 5.531 -5.085 -7.056 1.00 0.00 C
|
| 42 |
+
ATOM 32 CZ TYR A 3 4.657 -4.465 -7.929 1.00 0.00 C
|
| 43 |
+
ATOM 33 OH TYR A 3 4.856 -4.574 -9.287 1.00 0.00 O
|
| 44 |
+
ATOM 34 H TYR A 3 6.427 -2.829 -3.294 1.00 0.00 H
|
| 45 |
+
ATOM 35 HA TYR A 3 3.555 -2.044 -3.556 1.00 0.00 H
|
| 46 |
+
ATOM 36 1HB TYR A 3 4.691 -4.844 -3.188 1.00 0.00 H
|
| 47 |
+
ATOM 37 2HB TYR A 3 3.008 -4.422 -3.469 1.00 0.00 H
|
| 48 |
+
ATOM 38 HD1 TYR A 3 2.539 -3.055 -5.710 1.00 0.00 H
|
| 49 |
+
ATOM 39 HD2 TYR A 3 6.021 -5.465 -5.006 1.00 0.00 H
|
| 50 |
+
ATOM 40 HE1 TYR A 3 2.895 -3.249 -8.138 1.00 0.00 H
|
| 51 |
+
ATOM 41 HE2 TYR A 3 6.376 -5.660 -7.435 1.00 0.00 H
|
| 52 |
+
ATOM 42 HH TYR A 3 5.636 -5.108 -9.453 1.00 0.00 H
|
| 53 |
+
ATOM 43 N ARG A 4 4.705 -1.834 -0.887 1.00 0.00 N
|
| 54 |
+
ATOM 44 CA ARG A 4 4.833 -1.760 0.565 1.00 0.00 C
|
| 55 |
+
ATOM 45 C ARG A 4 3.464 -1.695 1.233 1.00 0.00 C
|
| 56 |
+
ATOM 46 O ARG A 4 3.211 -2.400 2.212 1.00 0.00 O
|
| 57 |
+
ATOM 47 CB ARG A 4 5.672 -0.546 0.970 1.00 0.00 C
|
| 58 |
+
ATOM 48 CG ARG A 4 5.773 -0.341 2.473 1.00 0.00 C
|
| 59 |
+
ATOM 49 CD ARG A 4 6.546 0.924 2.819 1.00 0.00 C
|
| 60 |
+
ATOM 50 NE ARG A 4 7.985 0.735 2.662 1.00 0.00 N
|
| 61 |
+
ATOM 51 CZ ARG A 4 8.909 1.627 3.010 1.00 0.00 C
|
| 62 |
+
ATOM 52 NH1 ARG A 4 8.560 2.792 3.543 1.00 0.00 N
|
| 63 |
+
ATOM 53 NH2 ARG A 4 10.192 1.352 2.823 1.00 0.00 N
|
| 64 |
+
ATOM 54 H ARG A 4 5.104 -1.100 -1.454 1.00 0.00 H
|
| 65 |
+
ATOM 55 HA ARG A 4 5.336 -2.662 0.914 1.00 0.00 H
|
| 66 |
+
ATOM 56 1HB ARG A 4 6.681 -0.653 0.574 1.00 0.00 H
|
| 67 |
+
ATOM 57 2HB ARG A 4 5.242 0.355 0.533 1.00 0.00 H
|
| 68 |
+
ATOM 58 1HG ARG A 4 4.772 -0.257 2.897 1.00 0.00 H
|
| 69 |
+
ATOM 59 2HG ARG A 4 6.288 -1.191 2.923 1.00 0.00 H
|
| 70 |
+
ATOM 60 1HD ARG A 4 6.232 1.734 2.161 1.00 0.00 H
|
| 71 |
+
ATOM 61 2HD ARG A 4 6.347 1.200 3.854 1.00 0.00 H
|
| 72 |
+
ATOM 62 HE ARG A 4 8.304 -0.137 2.260 1.00 0.00 H
|
| 73 |
+
ATOM 63 1HH1 ARG A 4 7.584 3.009 3.688 1.00 0.00 H
|
| 74 |
+
ATOM 64 2HH1 ARG A 4 9.270 3.461 3.803 1.00 0.00 H
|
| 75 |
+
ATOM 65 1HH2 ARG A 4 10.465 0.467 2.417 1.00 0.00 H
|
| 76 |
+
ATOM 66 2HH2 ARG A 4 10.896 2.026 3.086 1.00 0.00 H
|
| 77 |
+
ATOM 67 N GLU A 5 2.564 -1.071 0.689 1.00 0.00 N
|
| 78 |
+
ATOM 68 CA GLU A 5 1.268 -0.895 1.336 1.00 0.00 C
|
| 79 |
+
ATOM 69 C GLU A 5 0.485 -2.205 1.369 1.00 0.00 C
|
| 80 |
+
ATOM 70 O GLU A 5 -0.095 -2.562 2.397 1.00 0.00 O
|
| 81 |
+
ATOM 71 CB GLU A 5 0.452 0.186 0.622 1.00 0.00 C
|
| 82 |
+
ATOM 72 CG GLU A 5 0.904 1.605 0.938 1.00 0.00 C
|
| 83 |
+
ATOM 73 CD GLU A 5 0.012 2.670 0.319 1.00 0.00 C
|
| 84 |
+
ATOM 74 OE1 GLU A 5 0.312 3.876 0.471 1.00 0.00 O
|
| 85 |
+
ATOM 75 OE2 GLU A 5 -0.994 2.295 -0.323 1.00 0.00 O
|
| 86 |
+
ATOM 76 H GLU A 5 2.716 -0.669 -0.225 1.00 0.00 H
|
| 87 |
+
ATOM 77 HA GLU A 5 1.436 -0.580 2.367 1.00 0.00 H
|
| 88 |
+
ATOM 78 1HB GLU A 5 0.519 0.040 -0.456 1.00 0.00 H
|
| 89 |
+
ATOM 79 2HB GLU A 5 -0.598 0.093 0.901 1.00 0.00 H
|
| 90 |
+
ATOM 80 1HG GLU A 5 0.911 1.741 2.019 1.00 0.00 H
|
| 91 |
+
ATOM 81 2HG GLU A 5 1.922 1.740 0.576 1.00 0.00 H
|
| 92 |
+
ATOM 82 N LEU A 6 0.351 -2.837 0.217 1.00 0.00 N
|
| 93 |
+
ATOM 83 CA LEU A 6 -0.319 -4.132 0.169 1.00 0.00 C
|
| 94 |
+
ATOM 84 C LEU A 6 0.381 -5.139 1.076 1.00 0.00 C
|
| 95 |
+
ATOM 85 O LEU A 6 -0.273 -5.841 1.851 1.00 0.00 O
|
| 96 |
+
ATOM 86 CB LEU A 6 -0.359 -4.662 -1.266 1.00 0.00 C
|
| 97 |
+
ATOM 87 CG LEU A 6 -1.035 -6.019 -1.469 1.00 0.00 C
|
| 98 |
+
ATOM 88 CD1 LEU A 6 -2.512 -5.936 -1.099 1.00 0.00 C
|
| 99 |
+
ATOM 89 CD2 LEU A 6 -0.865 -6.491 -2.909 1.00 0.00 C
|
| 100 |
+
ATOM 90 H LEU A 6 0.708 -2.436 -0.638 1.00 0.00 H
|
| 101 |
+
ATOM 91 HA LEU A 6 -1.342 -4.005 0.522 1.00 0.00 H
|
| 102 |
+
ATOM 92 1HB LEU A 6 -0.885 -3.940 -1.888 1.00 0.00 H
|
| 103 |
+
ATOM 93 2HB LEU A 6 0.664 -4.750 -1.633 1.00 0.00 H
|
| 104 |
+
ATOM 94 HG LEU A 6 -0.585 -6.753 -0.801 1.00 0.00 H
|
| 105 |
+
ATOM 95 1HD1 LEU A 6 -2.980 -6.909 -1.248 1.00 0.00 H
|
| 106 |
+
ATOM 96 2HD1 LEU A 6 -2.609 -5.644 -0.053 1.00 0.00 H
|
| 107 |
+
ATOM 97 3HD1 LEU A 6 -3.004 -5.197 -1.730 1.00 0.00 H
|
| 108 |
+
ATOM 98 1HD2 LEU A 6 -1.352 -7.459 -3.035 1.00 0.00 H
|
| 109 |
+
ATOM 99 2HD2 LEU A 6 -1.318 -5.766 -3.585 1.00 0.00 H
|
| 110 |
+
ATOM 100 3HD2 LEU A 6 0.197 -6.586 -3.138 1.00 0.00 H
|
| 111 |
+
ATOM 101 N ALA A 7 1.656 -5.051 1.093 1.00 0.00 N
|
| 112 |
+
ATOM 102 CA ALA A 7 2.452 -5.988 1.882 1.00 0.00 C
|
| 113 |
+
ATOM 103 C ALA A 7 2.346 -5.679 3.372 1.00 0.00 C
|
| 114 |
+
ATOM 104 O ALA A 7 2.299 -6.592 4.200 1.00 0.00 O
|
| 115 |
+
ATOM 105 CB ALA A 7 3.912 -5.953 1.437 1.00 0.00 C
|
| 116 |
+
ATOM 106 H ALA A 7 2.126 -4.333 0.561 1.00 0.00 H
|
| 117 |
+
ATOM 107 HA ALA A 7 2.057 -6.991 1.717 1.00 0.00 H
|
| 118 |
+
ATOM 108 1HB ALA A 7 4.492 -6.657 2.035 1.00 0.00 H
|
| 119 |
+
ATOM 109 2HB ALA A 7 3.978 -6.230 0.385 1.00 0.00 H
|
| 120 |
+
ATOM 110 3HB ALA A 7 4.309 -4.949 1.573 1.00 0.00 H
|
| 121 |
+
ATOM 111 N ASN A 8 2.381 -4.423 3.723 1.00 0.00 N
|
| 122 |
+
ATOM 112 CA ASN A 8 2.282 -4.024 5.123 1.00 0.00 C
|
| 123 |
+
ATOM 113 C ASN A 8 0.992 -4.532 5.761 1.00 0.00 C
|
| 124 |
+
ATOM 114 O ASN A 8 0.963 -4.835 6.955 1.00 0.00 O
|
| 125 |
+
ATOM 115 CB ASN A 8 2.376 -2.502 5.255 1.00 0.00 C
|
| 126 |
+
ATOM 116 CG ASN A 8 3.802 -2.017 5.419 1.00 0.00 C
|
| 127 |
+
ATOM 117 OD1 ASN A 8 4.644 -2.711 5.996 1.00 0.00 O
|
| 128 |
+
ATOM 118 ND2 ASN A 8 4.085 -0.823 4.913 1.00 0.00 N
|
| 129 |
+
ATOM 119 H ASN A 8 2.478 -3.710 3.014 1.00 0.00 H
|
| 130 |
+
ATOM 120 HA ASN A 8 3.112 -4.473 5.671 1.00 0.00 H
|
| 131 |
+
ATOM 121 1HB ASN A 8 1.945 -2.032 4.370 1.00 0.00 H
|
| 132 |
+
ATOM 122 2HB ASN A 8 1.793 -2.175 6.116 1.00 0.00 H
|
| 133 |
+
ATOM 123 1HD2 ASN A 8 5.011 -0.453 4.992 1.00 0.00 H
|
| 134 |
+
ATOM 124 2HD2 ASN A 8 3.373 -0.294 4.453 1.00 0.00 H
|
| 135 |
+
ATOM 125 N LYS A 9 0.136 -4.719 4.924 1.00 0.00 N
|
| 136 |
+
ATOM 126 CA LYS A 9 -1.122 -5.252 5.440 1.00 0.00 C
|
| 137 |
+
ATOM 127 C LYS A 9 -0.990 -6.733 5.784 1.00 0.00 C
|
| 138 |
+
ATOM 128 O LYS A 9 -1.535 -7.193 6.789 1.00 0.00 O
|
| 139 |
+
ATOM 129 CB LYS A 9 -2.248 -5.048 4.426 1.00 0.00 C
|
| 140 |
+
ATOM 130 CG LYS A 9 -2.662 -3.595 4.245 1.00 0.00 C
|
| 141 |
+
ATOM 131 CD LYS A 9 -3.788 -3.457 3.228 1.00 0.00 C
|
| 142 |
+
ATOM 132 CE LYS A 9 -4.145 -1.997 2.983 1.00 0.00 C
|
| 143 |
+
ATOM 133 NZ LYS A 9 -5.213 -1.854 1.949 1.00 0.00 N
|
| 144 |
+
ATOM 134 H LYS A 9 0.225 -4.540 3.934 1.00 0.00 H
|
| 145 |
+
ATOM 135 HA LYS A 9 -1.376 -4.715 6.355 1.00 0.00 H
|
| 146 |
+
ATOM 136 1HB LYS A 9 -1.938 -5.435 3.455 1.00 0.00 H
|
| 147 |
+
ATOM 137 2HB LYS A 9 -3.126 -5.614 4.739 1.00 0.00 H
|
| 148 |
+
ATOM 138 1HG LYS A 9 -2.998 -3.190 5.200 1.00 0.00 H
|
| 149 |
+
ATOM 139 2HG LYS A 9 -1.806 -3.013 3.905 1.00 0.00 H
|
| 150 |
+
ATOM 140 1HD LYS A 9 -3.483 -3.910 2.283 1.00 0.00 H
|
| 151 |
+
ATOM 141 2HD LYS A 9 -4.673 -3.979 3.592 1.00 0.00 H
|
| 152 |
+
ATOM 142 1HE LYS A 9 -4.491 -1.546 3.912 1.00 0.00 H
|
| 153 |
+
ATOM 143 2HE LYS A 9 -3.259 -1.457 2.651 1.00 0.00 H
|
| 154 |
+
ATOM 144 1HZ LYS A 9 -5.422 -0.875 1.814 1.00 0.00 H
|
| 155 |
+
ATOM 145 2HZ LYS A 9 -4.894 -2.254 1.077 1.00 0.00 H
|
| 156 |
+
ATOM 146 3HZ LYS A 9 -6.046 -2.336 2.255 1.00 0.00 H
|
| 157 |
+
ATOM 147 N LEU A 10 -0.189 -7.398 5.124 1.00 0.00 N
|
| 158 |
+
ATOM 148 CA LEU A 10 -0.043 -8.841 5.281 1.00 0.00 C
|
| 159 |
+
ATOM 149 C LEU A 10 1.211 -9.177 6.080 1.00 0.00 C
|
| 160 |
+
ATOM 150 O LEU A 10 1.222 -10.141 6.850 1.00 0.00 O
|
| 161 |
+
ATOM 151 CB LEU A 10 0.011 -9.527 3.913 1.00 0.00 C
|
| 162 |
+
ATOM 152 CG LEU A 10 -1.261 -9.452 3.066 1.00 0.00 C
|
| 163 |
+
ATOM 153 CD1 LEU A 10 -0.993 -9.977 1.660 1.00 0.00 C
|
| 164 |
+
ATOM 154 CD2 LEU A 10 -2.391 -10.232 3.728 1.00 0.00 C
|
| 165 |
+
ATOM 155 H LEU A 10 0.387 -6.916 4.448 1.00 0.00 H
|
| 166 |
+
ATOM 156 HA LEU A 10 -0.908 -9.219 5.826 1.00 0.00 H
|
| 167 |
+
ATOM 157 1HB LEU A 10 0.816 -9.080 3.332 1.00 0.00 H
|
| 168 |
+
ATOM 158 2HB LEU A 10 0.241 -10.582 4.062 1.00 0.00 H
|
| 169 |
+
ATOM 159 HG LEU A 10 -1.566 -8.411 2.959 1.00 0.00 H
|
| 170 |
+
ATOM 160 1HD1 LEU A 10 -1.907 -9.917 1.069 1.00 0.00 H
|
| 171 |
+
ATOM 161 2HD1 LEU A 10 -0.217 -9.374 1.188 1.00 0.00 H
|
| 172 |
+
ATOM 162 3HD1 LEU A 10 -0.664 -11.014 1.716 1.00 0.00 H
|
| 173 |
+
ATOM 163 1HD2 LEU A 10 -3.288 -10.167 3.112 1.00 0.00 H
|
| 174 |
+
ATOM 164 2HD2 LEU A 10 -2.099 -11.277 3.834 1.00 0.00 H
|
| 175 |
+
ATOM 165 3HD2 LEU A 10 -2.596 -9.811 4.712 1.00 0.00 H
|
| 176 |
+
ATOM 166 N TRP A 11 2.272 -8.389 5.951 1.00 0.00 N
|
| 177 |
+
ATOM 167 CA TRP A 11 3.579 -8.565 6.575 1.00 0.00 C
|
| 178 |
+
ATOM 168 C TRP A 11 4.158 -7.225 7.015 1.00 0.00 C
|
| 179 |
+
ATOM 169 O TRP A 11 4.667 -6.461 6.190 1.00 0.00 O
|
| 180 |
+
ATOM 170 CB TRP A 11 4.545 -9.262 5.613 1.00 0.00 C
|
| 181 |
+
ATOM 171 CG TRP A 11 5.218 -10.469 6.194 1.00 0.00 C
|
| 182 |
+
ATOM 172 CD1 TRP A 11 6.264 -10.485 7.075 1.00 0.00 C
|
| 183 |
+
ATOM 173 CD2 TRP A 11 4.895 -11.838 5.930 1.00 0.00 C
|
| 184 |
+
ATOM 174 NE1 TRP A 11 6.609 -11.783 7.375 1.00 0.00 N
|
| 185 |
+
ATOM 175 CE2 TRP A 11 5.785 -12.631 6.686 1.00 0.00 C
|
| 186 |
+
ATOM 176 CE3 TRP A 11 3.936 -12.471 5.127 1.00 0.00 C
|
| 187 |
+
ATOM 177 CZ2 TRP A 11 5.745 -14.027 6.663 1.00 0.00 C
|
| 188 |
+
ATOM 178 CZ3 TRP A 11 3.898 -13.860 5.106 1.00 0.00 C
|
| 189 |
+
ATOM 179 CH2 TRP A 11 4.798 -14.621 5.870 1.00 0.00 C
|
| 190 |
+
ATOM 180 H TRP A 11 2.118 -7.593 5.348 1.00 0.00 H
|
| 191 |
+
ATOM 181 HA TRP A 11 3.458 -9.190 7.460 1.00 0.00 H
|
| 192 |
+
ATOM 182 1HB TRP A 11 4.006 -9.573 4.718 1.00 0.00 H
|
| 193 |
+
ATOM 183 2HB TRP A 11 5.318 -8.560 5.302 1.00 0.00 H
|
| 194 |
+
ATOM 184 HD1 TRP A 11 6.752 -9.600 7.479 1.00 0.00 H
|
| 195 |
+
ATOM 185 HE1 TRP A 11 7.350 -12.065 8.001 1.00 0.00 H
|
| 196 |
+
ATOM 186 HE3 TRP A 11 3.234 -11.886 4.534 1.00 0.00 H
|
| 197 |
+
ATOM 187 HZ2 TRP A 11 6.433 -14.636 7.250 1.00 0.00 H
|
| 198 |
+
ATOM 188 HZ3 TRP A 11 3.150 -14.346 4.479 1.00 0.00 H
|
| 199 |
+
ATOM 189 HH2 TRP A 11 4.740 -15.709 5.829 1.00 0.00 H
|
| 200 |
+
ATOM 190 N PRO A 12 4.071 -6.857 8.164 1.00 0.00 N
|
| 201 |
+
ATOM 191 CA PRO A 12 4.425 -5.534 8.682 1.00 0.00 C
|
| 202 |
+
ATOM 192 C PRO A 12 5.886 -5.170 8.424 1.00 0.00 C
|
| 203 |
+
ATOM 193 O PRO A 12 6.219 -3.989 8.303 1.00 0.00 O
|
| 204 |
+
ATOM 194 CB PRO A 12 4.151 -5.658 10.183 1.00 0.00 C
|
| 205 |
+
ATOM 195 CG PRO A 12 3.367 -6.923 10.324 1.00 0.00 C
|
| 206 |
+
ATOM 196 CD PRO A 12 3.521 -7.723 9.063 1.00 0.00 C
|
| 207 |
+
ATOM 197 HA PRO A 12 3.768 -4.779 8.225 1.00 0.00 H
|
| 208 |
+
ATOM 198 1HB PRO A 12 5.100 -5.686 10.738 1.00 0.00 H
|
| 209 |
+
ATOM 199 2HB PRO A 12 3.597 -4.777 10.538 1.00 0.00 H
|
| 210 |
+
ATOM 200 1HG PRO A 12 3.725 -7.497 11.192 1.00 0.00 H
|
| 211 |
+
ATOM 201 2HG PRO A 12 2.307 -6.694 10.509 1.00 0.00 H
|
| 212 |
+
ATOM 202 1HD PRO A 12 4.193 -8.574 9.248 1.00 0.00 H
|
| 213 |
+
ATOM 203 2HD PRO A 12 2.534 -8.073 8.727 1.00 0.00 H
|
| 214 |
+
ATOM 204 N GLU A 13 6.606 -6.163 8.084 1.00 0.00 N
|
| 215 |
+
ATOM 205 CA GLU A 13 8.004 -5.798 7.871 1.00 0.00 C
|
| 216 |
+
ATOM 206 C GLU A 13 8.328 -5.704 6.383 1.00 0.00 C
|
| 217 |
+
ATOM 207 O GLU A 13 9.497 -5.604 6.002 1.00 0.00 O
|
| 218 |
+
ATOM 208 CB GLU A 13 8.933 -6.808 8.549 1.00 0.00 C
|
| 219 |
+
ATOM 209 CG GLU A 13 8.828 -6.817 10.068 1.00 0.00 C
|
| 220 |
+
ATOM 210 CD GLU A 13 9.808 -7.772 10.731 1.00 0.00 C
|
| 221 |
+
ATOM 211 OE1 GLU A 13 10.321 -7.450 11.827 1.00 0.00 O
|
| 222 |
+
ATOM 212 OE2 GLU A 13 10.066 -8.849 10.150 1.00 0.00 O
|
| 223 |
+
ATOM 213 H GLU A 13 6.323 -7.124 7.954 1.00 0.00 H
|
| 224 |
+
ATOM 214 HA GLU A 13 8.176 -4.816 8.313 1.00 0.00 H
|
| 225 |
+
ATOM 215 1HB GLU A 13 8.707 -7.811 8.187 1.00 0.00 H
|
| 226 |
+
ATOM 216 2HB GLU A 13 9.967 -6.589 8.281 1.00 0.00 H
|
| 227 |
+
ATOM 217 1HG GLU A 13 9.016 -5.810 10.441 1.00 0.00 H
|
| 228 |
+
ATOM 218 2HG GLU A 13 7.814 -7.096 10.350 1.00 0.00 H
|
| 229 |
+
ATOM 219 N ALA A 14 7.431 -5.744 5.510 1.00 0.00 N
|
| 230 |
+
ATOM 220 CA ALA A 14 7.649 -5.729 4.066 1.00 0.00 C
|
| 231 |
+
ATOM 221 C ALA A 14 8.126 -4.358 3.597 1.00 0.00 C
|
| 232 |
+
ATOM 222 O ALA A 14 7.732 -3.332 4.156 1.00 0.00 O
|
| 233 |
+
ATOM 223 CB ALA A 14 6.370 -6.124 3.331 1.00 0.00 C
|
| 234 |
+
ATOM 224 H ALA A 14 6.486 -5.790 5.864 1.00 0.00 H
|
| 235 |
+
ATOM 225 HA ALA A 14 8.428 -6.455 3.834 1.00 0.00 H
|
| 236 |
+
ATOM 226 1HB ALA A 14 6.549 -6.108 2.256 1.00 0.00 H
|
| 237 |
+
ATOM 227 2HB ALA A 14 6.071 -7.127 3.634 1.00 0.00 H
|
| 238 |
+
ATOM 228 3HB ALA A 14 5.577 -5.420 3.577 1.00 0.00 H
|
| 239 |
+
ATOM 229 N THR A 15 9.132 -4.476 2.619 1.00 0.00 N
|
| 240 |
+
ATOM 230 CA THR A 15 9.761 -3.338 1.957 1.00 0.00 C
|
| 241 |
+
ATOM 231 C THR A 15 9.703 -3.494 0.440 1.00 0.00 C
|
| 242 |
+
ATOM 232 O THR A 15 9.808 -4.603 -0.084 1.00 0.00 O
|
| 243 |
+
ATOM 233 CB THR A 15 11.226 -3.172 2.403 1.00 0.00 C
|
| 244 |
+
ATOM 234 OG1 THR A 15 11.868 -4.453 2.400 1.00 0.00 O
|
| 245 |
+
ATOM 235 CG2 THR A 15 11.310 -2.578 3.805 1.00 0.00 C
|
| 246 |
+
ATOM 236 H THR A 15 9.424 -5.411 2.373 1.00 0.00 H
|
| 247 |
+
ATOM 237 HA THR A 15 9.216 -2.434 2.231 1.00 0.00 H
|
| 248 |
+
ATOM 238 HB THR A 15 11.745 -2.511 1.709 1.00 0.00 H
|
| 249 |
+
ATOM 239 HG1 THR A 15 11.240 -5.124 2.121 1.00 0.00 H
|
| 250 |
+
ATOM 240 1HG2 THR A 15 12.356 -2.472 4.093 1.00 0.00 H
|
| 251 |
+
ATOM 241 2HG2 THR A 15 10.829 -1.600 3.815 1.00 0.00 H
|
| 252 |
+
ATOM 242 3HG2 THR A 15 10.805 -3.237 4.510 1.00 0.00 H
|
| 253 |
+
TER
|
| 254 |
+
score 55.534
|
| 255 |
+
silent_score 55.534
|
| 256 |
+
time 0
|
| 257 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_103_185_0001.pdb
ADDED
|
@@ -0,0 +1,253 @@
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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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|
|
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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 MET A 15 1.50
|
| 11 |
+
ATOM 1 N GLU A 1 3.588 -9.543 8.962 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA GLU A 1 3.329 -8.237 9.561 1.00 0.00 C
|
| 13 |
+
ATOM 3 C GLU A 1 4.608 -7.410 9.657 1.00 0.00 C
|
| 14 |
+
ATOM 4 O GLU A 1 5.675 -7.935 9.975 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB GLU A 1 2.701 -8.398 10.948 1.00 0.00 C
|
| 16 |
+
ATOM 6 CG GLU A 1 1.876 -7.199 11.392 1.00 0.00 C
|
| 17 |
+
ATOM 7 CD GLU A 1 1.110 -7.442 12.683 1.00 0.00 C
|
| 18 |
+
ATOM 8 OE1 GLU A 1 0.494 -6.489 13.212 1.00 0.00 O
|
| 19 |
+
ATOM 9 OE2 GLU A 1 1.127 -8.595 13.169 1.00 0.00 O
|
| 20 |
+
ATOM 10 H GLU A 1 3.695 -10.348 9.563 1.00 0.00 H
|
| 21 |
+
ATOM 11 HA GLU A 1 2.630 -7.696 8.923 1.00 0.00 H
|
| 22 |
+
ATOM 12 1HB GLU A 1 2.055 -9.276 10.955 1.00 0.00 H
|
| 23 |
+
ATOM 13 2HB GLU A 1 3.486 -8.563 11.686 1.00 0.00 H
|
| 24 |
+
ATOM 14 1HG GLU A 1 2.540 -6.347 11.536 1.00 0.00 H
|
| 25 |
+
ATOM 15 2HG GLU A 1 1.170 -6.945 10.603 1.00 0.00 H
|
| 26 |
+
ATOM 16 N THR A 2 4.404 -5.933 9.327 1.00 0.00 N
|
| 27 |
+
ATOM 17 CA THR A 2 5.656 -5.190 9.407 1.00 0.00 C
|
| 28 |
+
ATOM 18 C THR A 2 5.424 -3.706 9.135 1.00 0.00 C
|
| 29 |
+
ATOM 19 O THR A 2 4.293 -3.287 8.878 1.00 0.00 O
|
| 30 |
+
ATOM 20 CB THR A 2 6.696 -5.739 8.412 1.00 0.00 C
|
| 31 |
+
ATOM 21 OG1 THR A 2 6.269 -5.450 7.075 1.00 0.00 O
|
| 32 |
+
ATOM 22 CG2 THR A 2 6.861 -7.248 8.566 1.00 0.00 C
|
| 33 |
+
ATOM 23 H THR A 2 3.557 -5.444 9.076 1.00 0.00 H
|
| 34 |
+
ATOM 24 HA THR A 2 6.058 -5.297 10.415 1.00 0.00 H
|
| 35 |
+
ATOM 25 HB THR A 2 7.658 -5.259 8.590 1.00 0.00 H
|
| 36 |
+
ATOM 26 HG1 THR A 2 5.432 -4.980 7.102 1.00 0.00 H
|
| 37 |
+
ATOM 27 1HG2 THR A 2 7.601 -7.608 7.852 1.00 0.00 H
|
| 38 |
+
ATOM 28 2HG2 THR A 2 7.193 -7.476 9.579 1.00 0.00 H
|
| 39 |
+
ATOM 29 3HG2 THR A 2 5.907 -7.739 8.378 1.00 0.00 H
|
| 40 |
+
ATOM 30 N SER A 3 6.619 -2.995 9.258 1.00 0.00 N
|
| 41 |
+
ATOM 31 CA SER A 3 6.762 -1.554 9.071 1.00 0.00 C
|
| 42 |
+
ATOM 32 C SER A 3 6.491 -1.155 7.625 1.00 0.00 C
|
| 43 |
+
ATOM 33 O SER A 3 6.292 -2.016 6.765 1.00 0.00 O
|
| 44 |
+
ATOM 34 CB SER A 3 8.163 -1.097 9.481 1.00 0.00 C
|
| 45 |
+
ATOM 35 OG SER A 3 9.119 -1.470 8.504 1.00 0.00 O
|
| 46 |
+
ATOM 36 H SER A 3 7.433 -3.543 9.495 1.00 0.00 H
|
| 47 |
+
ATOM 37 HA SER A 3 6.031 -1.049 9.704 1.00 0.00 H
|
| 48 |
+
ATOM 38 1HB SER A 3 8.170 -0.015 9.609 1.00 0.00 H
|
| 49 |
+
ATOM 39 2HB SER A 3 8.424 -1.541 10.440 1.00 0.00 H
|
| 50 |
+
ATOM 40 HG SER A 3 8.630 -1.927 7.816 1.00 0.00 H
|
| 51 |
+
ATOM 41 N LYS A 4 6.493 0.291 7.306 1.00 0.00 N
|
| 52 |
+
ATOM 42 CA LYS A 4 6.083 0.762 5.987 1.00 0.00 C
|
| 53 |
+
ATOM 43 C LYS A 4 7.010 0.225 4.899 1.00 0.00 C
|
| 54 |
+
ATOM 44 O LYS A 4 6.547 -0.237 3.854 1.00 0.00 O
|
| 55 |
+
ATOM 45 CB LYS A 4 6.058 2.290 5.946 1.00 0.00 C
|
| 56 |
+
ATOM 46 CG LYS A 4 4.663 2.883 5.803 1.00 0.00 C
|
| 57 |
+
ATOM 47 CD LYS A 4 4.696 4.405 5.840 1.00 0.00 C
|
| 58 |
+
ATOM 48 CE LYS A 4 3.301 4.999 5.701 1.00 0.00 C
|
| 59 |
+
ATOM 49 NZ LYS A 4 3.302 6.475 5.929 1.00 0.00 N
|
| 60 |
+
ATOM 50 H LYS A 4 6.779 0.965 8.002 1.00 0.00 H
|
| 61 |
+
ATOM 51 HA LYS A 4 5.077 0.392 5.785 1.00 0.00 H
|
| 62 |
+
ATOM 52 1HB LYS A 4 6.502 2.686 6.860 1.00 0.00 H
|
| 63 |
+
ATOM 53 2HB LYS A 4 6.662 2.642 5.110 1.00 0.00 H
|
| 64 |
+
ATOM 54 1HG LYS A 4 4.226 2.563 4.856 1.00 0.00 H
|
| 65 |
+
ATOM 55 2HG LYS A 4 4.030 2.524 6.614 1.00 0.00 H
|
| 66 |
+
ATOM 56 1HD LYS A 4 5.129 4.737 6.785 1.00 0.00 H
|
| 67 |
+
ATOM 57 2HD LYS A 4 5.318 4.775 5.026 1.00 0.00 H
|
| 68 |
+
ATOM 58 1HE LYS A 4 2.918 4.797 4.702 1.00 0.00 H
|
| 69 |
+
ATOM 59 2HE LYS A 4 2.633 4.532 6.424 1.00 0.00 H
|
| 70 |
+
ATOM 60 1HZ LYS A 4 2.362 6.832 5.829 1.00 0.00 H
|
| 71 |
+
ATOM 61 2HZ LYS A 4 3.640 6.672 6.861 1.00 0.00 H
|
| 72 |
+
ATOM 62 3HZ LYS A 4 3.905 6.920 5.252 1.00 0.00 H
|
| 73 |
+
ATOM 63 N LEU A 5 8.396 0.461 5.176 1.00 0.00 N
|
| 74 |
+
ATOM 64 CA LEU A 5 9.340 -0.188 4.273 1.00 0.00 C
|
| 75 |
+
ATOM 65 C LEU A 5 9.207 -1.706 4.345 1.00 0.00 C
|
| 76 |
+
ATOM 66 O LEU A 5 9.171 -2.379 3.312 1.00 0.00 O
|
| 77 |
+
ATOM 67 CB LEU A 5 10.775 0.226 4.609 1.00 0.00 C
|
| 78 |
+
ATOM 68 CG LEU A 5 11.875 -0.357 3.721 1.00 0.00 C
|
| 79 |
+
ATOM 69 CD1 LEU A 5 11.749 0.182 2.299 1.00 0.00 C
|
| 80 |
+
ATOM 70 CD2 LEU A 5 13.252 -0.042 4.297 1.00 0.00 C
|
| 81 |
+
ATOM 71 H LEU A 5 8.750 1.030 5.932 1.00 0.00 H
|
| 82 |
+
ATOM 72 HA LEU A 5 9.116 0.127 3.254 1.00 0.00 H
|
| 83 |
+
ATOM 73 1HB LEU A 5 10.847 1.311 4.546 1.00 0.00 H
|
| 84 |
+
ATOM 74 2HB LEU A 5 10.992 -0.073 5.634 1.00 0.00 H
|
| 85 |
+
ATOM 75 HG LEU A 5 11.757 -1.439 3.659 1.00 0.00 H
|
| 86 |
+
ATOM 76 1HD1 LEU A 5 12.538 -0.242 1.678 1.00 0.00 H
|
| 87 |
+
ATOM 77 2HD1 LEU A 5 10.778 -0.096 1.889 1.00 0.00 H
|
| 88 |
+
ATOM 78 3HD1 LEU A 5 11.841 1.267 2.312 1.00 0.00 H
|
| 89 |
+
ATOM 79 1HD2 LEU A 5 14.022 -0.466 3.652 1.00 0.00 H
|
| 90 |
+
ATOM 80 2HD2 LEU A 5 13.383 1.039 4.357 1.00 0.00 H
|
| 91 |
+
ATOM 81 3HD2 LEU A 5 13.337 -0.474 5.294 1.00 0.00 H
|
| 92 |
+
ATOM 82 N GLY A 6 9.104 -2.176 5.333 1.00 0.00 N
|
| 93 |
+
ATOM 83 CA GLY A 6 8.896 -3.601 5.531 1.00 0.00 C
|
| 94 |
+
ATOM 84 C GLY A 6 7.583 -4.098 4.956 1.00 0.00 C
|
| 95 |
+
ATOM 85 O GLY A 6 7.513 -5.207 4.422 1.00 0.00 O
|
| 96 |
+
ATOM 86 H GLY A 6 9.159 -1.570 6.139 1.00 0.00 H
|
| 97 |
+
ATOM 87 1HA GLY A 6 9.712 -4.156 5.068 1.00 0.00 H
|
| 98 |
+
ATOM 88 2HA GLY A 6 8.918 -3.827 6.596 1.00 0.00 H
|
| 99 |
+
ATOM 89 N GLU A 7 6.563 -3.287 4.990 1.00 0.00 N
|
| 100 |
+
ATOM 90 CA GLU A 7 5.259 -3.637 4.436 1.00 0.00 C
|
| 101 |
+
ATOM 91 C GLU A 7 5.378 -4.071 2.978 1.00 0.00 C
|
| 102 |
+
ATOM 92 O GLU A 7 4.759 -5.055 2.565 1.00 0.00 O
|
| 103 |
+
ATOM 93 CB GLU A 7 4.290 -2.458 4.556 1.00 0.00 C
|
| 104 |
+
ATOM 94 CG GLU A 7 3.230 -2.641 5.634 1.00 0.00 C
|
| 105 |
+
ATOM 95 CD GLU A 7 2.315 -1.437 5.785 1.00 0.00 C
|
| 106 |
+
ATOM 96 OE1 GLU A 7 1.490 -1.416 6.726 1.00 0.00 O
|
| 107 |
+
ATOM 97 OE2 GLU A 7 2.423 -0.507 4.955 1.00 0.00 O
|
| 108 |
+
ATOM 98 H GLU A 7 6.688 -2.381 5.419 1.00 0.00 H
|
| 109 |
+
ATOM 99 HA GLU A 7 4.857 -4.477 5.003 1.00 0.00 H
|
| 110 |
+
ATOM 100 1HB GLU A 7 4.849 -1.549 4.779 1.00 0.00 H
|
| 111 |
+
ATOM 101 2HB GLU A 7 3.783 -2.305 3.603 1.00 0.00 H
|
| 112 |
+
ATOM 102 1HG GLU A 7 2.623 -3.512 5.388 1.00 0.00 H
|
| 113 |
+
ATOM 103 2HG GLU A 7 3.724 -2.834 6.585 1.00 0.00 H
|
| 114 |
+
ATOM 104 N CYS A 8 6.155 -3.166 2.323 1.00 0.00 N
|
| 115 |
+
ATOM 105 CA CYS A 8 6.328 -3.530 0.922 1.00 0.00 C
|
| 116 |
+
ATOM 106 C CYS A 8 6.971 -4.906 0.791 1.00 0.00 C
|
| 117 |
+
ATOM 107 O CYS A 8 6.514 -5.738 0.005 1.00 0.00 O
|
| 118 |
+
ATOM 108 CB CYS A 8 7.181 -2.488 0.199 1.00 0.00 C
|
| 119 |
+
ATOM 109 SG CYS A 8 6.547 -2.032 -1.430 1.00 0.00 S
|
| 120 |
+
ATOM 110 H CYS A 8 6.596 -2.327 2.671 1.00 0.00 H
|
| 121 |
+
ATOM 111 HA CYS A 8 5.346 -3.564 0.450 1.00 0.00 H
|
| 122 |
+
ATOM 112 1HB CYS A 8 7.243 -1.584 0.806 1.00 0.00 H
|
| 123 |
+
ATOM 113 2HB CYS A 8 8.194 -2.870 0.075 1.00 0.00 H
|
| 124 |
+
ATOM 114 HG CYS A 8 7.509 -1.159 -1.714 1.00 0.00 H
|
| 125 |
+
ATOM 115 N LEU A 9 7.983 -5.126 1.521 1.00 0.00 N
|
| 126 |
+
ATOM 116 CA LEU A 9 8.696 -6.398 1.474 1.00 0.00 C
|
| 127 |
+
ATOM 117 C LEU A 9 7.836 -7.524 2.035 1.00 0.00 C
|
| 128 |
+
ATOM 118 O LEU A 9 7.864 -8.647 1.525 1.00 0.00 O
|
| 129 |
+
ATOM 119 CB LEU A 9 10.010 -6.305 2.255 1.00 0.00 C
|
| 130 |
+
ATOM 120 CG LEU A 9 11.128 -5.488 1.606 1.00 0.00 C
|
| 131 |
+
ATOM 121 CD1 LEU A 9 12.324 -5.386 2.547 1.00 0.00 C
|
| 132 |
+
ATOM 122 CD2 LEU A 9 11.540 -6.107 0.275 1.00 0.00 C
|
| 133 |
+
ATOM 123 H LEU A 9 8.305 -4.405 2.151 1.00 0.00 H
|
| 134 |
+
ATOM 124 HA LEU A 9 8.925 -6.628 0.434 1.00 0.00 H
|
| 135 |
+
ATOM 125 1HB LEU A 9 9.805 -5.861 3.228 1.00 0.00 H
|
| 136 |
+
ATOM 126 2HB LEU A 9 10.393 -7.313 2.413 1.00 0.00 H
|
| 137 |
+
ATOM 127 HG LEU A 9 10.779 -4.470 1.429 1.00 0.00 H
|
| 138 |
+
ATOM 128 1HD1 LEU A 9 13.112 -4.802 2.072 1.00 0.00 H
|
| 139 |
+
ATOM 129 2HD1 LEU A 9 12.018 -4.897 3.472 1.00 0.00 H
|
| 140 |
+
ATOM 130 3HD1 LEU A 9 12.698 -6.385 2.770 1.00 0.00 H
|
| 141 |
+
ATOM 131 1HD2 LEU A 9 12.336 -5.511 -0.173 1.00 0.00 H
|
| 142 |
+
ATOM 132 2HD2 LEU A 9 11.897 -7.124 0.441 1.00 0.00 H
|
| 143 |
+
ATOM 133 3HD2 LEU A 9 10.682 -6.129 -0.397 1.00 0.00 H
|
| 144 |
+
ATOM 134 N CYS A 10 7.094 -7.298 2.943 1.00 0.00 N
|
| 145 |
+
ATOM 135 CA CYS A 10 6.227 -8.286 3.576 1.00 0.00 C
|
| 146 |
+
ATOM 136 C CYS A 10 5.136 -8.747 2.617 1.00 0.00 C
|
| 147 |
+
ATOM 137 O CYS A 10 4.763 -9.922 2.612 1.00 0.00 O
|
| 148 |
+
ATOM 138 CB CYS A 10 5.595 -7.710 4.843 1.00 0.00 C
|
| 149 |
+
ATOM 139 SG CYS A 10 6.608 -7.924 6.323 1.00 0.00 S
|
| 150 |
+
ATOM 140 H CYS A 10 7.083 -6.346 3.280 1.00 0.00 H
|
| 151 |
+
ATOM 141 HA CYS A 10 6.831 -9.151 3.850 1.00 0.00 H
|
| 152 |
+
ATOM 142 1HB CYS A 10 5.412 -6.644 4.706 1.00 0.00 H
|
| 153 |
+
ATOM 143 2HB CYS A 10 4.631 -8.187 5.018 1.00 0.00 H
|
| 154 |
+
ATOM 144 HG CYS A 10 5.762 -7.327 7.157 1.00 0.00 H
|
| 155 |
+
ATOM 145 N ARG A 11 4.593 -7.759 1.878 1.00 0.00 N
|
| 156 |
+
ATOM 146 CA ARG A 11 3.646 -8.114 0.826 1.00 0.00 C
|
| 157 |
+
ATOM 147 C ARG A 11 4.224 -9.185 -0.093 1.00 0.00 C
|
| 158 |
+
ATOM 148 O ARG A 11 3.502 -10.073 -0.550 1.00 0.00 O
|
| 159 |
+
ATOM 149 CB ARG A 11 3.259 -6.878 0.011 1.00 0.00 C
|
| 160 |
+
ATOM 150 CG ARG A 11 2.277 -5.957 0.718 1.00 0.00 C
|
| 161 |
+
ATOM 151 CD ARG A 11 1.913 -4.754 -0.142 1.00 0.00 C
|
| 162 |
+
ATOM 152 NE ARG A 11 0.503 -4.769 -0.520 1.00 0.00 N
|
| 163 |
+
ATOM 153 CZ ARG A 11 -0.209 -3.690 -0.833 1.00 0.00 C
|
| 164 |
+
ATOM 154 NH1 ARG A 11 0.346 -2.484 -0.819 1.00 0.00 N
|
| 165 |
+
ATOM 155 NH2 ARG A 11 -1.486 -3.818 -1.163 1.00 0.00 N
|
| 166 |
+
ATOM 156 H ARG A 11 4.819 -6.786 2.028 1.00 0.00 H
|
| 167 |
+
ATOM 157 HA ARG A 11 2.747 -8.519 1.292 1.00 0.00 H
|
| 168 |
+
ATOM 158 1HB ARG A 11 4.153 -6.303 -0.225 1.00 0.00 H
|
| 169 |
+
ATOM 159 2HB ARG A 11 2.812 -7.190 -0.933 1.00 0.00 H
|
| 170 |
+
ATOM 160 1HG ARG A 11 1.362 -6.505 0.945 1.00 0.00 H
|
| 171 |
+
ATOM 161 2HG ARG A 11 2.722 -5.594 1.645 1.00 0.00 H
|
| 172 |
+
ATOM 162 1HD ARG A 11 2.110 -3.837 0.413 1.00 0.00 H
|
| 173 |
+
ATOM 163 2HD ARG A 11 2.512 -4.763 -1.052 1.00 0.00 H
|
| 174 |
+
ATOM 164 HE ARG A 11 0.033 -5.664 -0.546 1.00 0.00 H
|
| 175 |
+
ATOM 165 1HH1 ARG A 11 1.319 -2.379 -0.569 1.00 0.00 H
|
| 176 |
+
ATOM 166 2HH1 ARG A 11 -0.204 -1.672 -1.058 1.00 0.00 H
|
| 177 |
+
ATOM 167 1HH2 ARG A 11 -1.915 -4.733 -1.176 1.00 0.00 H
|
| 178 |
+
ATOM 168 2HH2 ARG A 11 -2.030 -3.002 -1.401 1.00 0.00 H
|
| 179 |
+
ATOM 169 N LEU A 12 5.384 -9.027 -0.209 1.00 0.00 N
|
| 180 |
+
ATOM 170 CA LEU A 12 6.023 -10.053 -1.027 1.00 0.00 C
|
| 181 |
+
ATOM 171 C LEU A 12 6.132 -11.367 -0.262 1.00 0.00 C
|
| 182 |
+
ATOM 172 O LEU A 12 6.032 -12.445 -0.853 1.00 0.00 O
|
| 183 |
+
ATOM 173 CB LEU A 12 7.412 -9.593 -1.476 1.00 0.00 C
|
| 184 |
+
ATOM 174 CG LEU A 12 7.452 -8.504 -2.549 1.00 0.00 C
|
| 185 |
+
ATOM 175 CD1 LEU A 12 8.874 -7.979 -2.718 1.00 0.00 C
|
| 186 |
+
ATOM 176 CD2 LEU A 12 6.913 -9.037 -3.872 1.00 0.00 C
|
| 187 |
+
ATOM 177 H LEU A 12 5.949 -8.288 0.183 1.00 0.00 H
|
| 188 |
+
ATOM 178 HA LEU A 12 5.410 -10.222 -1.911 1.00 0.00 H
|
| 189 |
+
ATOM 179 1HB LEU A 12 7.950 -9.214 -0.608 1.00 0.00 H
|
| 190 |
+
ATOM 180 2HB LEU A 12 7.954 -10.454 -1.866 1.00 0.00 H
|
| 191 |
+
ATOM 181 HG LEU A 12 6.840 -7.659 -2.233 1.00 0.00 H
|
| 192 |
+
ATOM 182 1HD1 LEU A 12 8.887 -7.204 -3.485 1.00 0.00 H
|
| 193 |
+
ATOM 183 2HD1 LEU A 12 9.222 -7.560 -1.774 1.00 0.00 H
|
| 194 |
+
ATOM 184 3HD1 LEU A 12 9.530 -8.796 -3.017 1.00 0.00 H
|
| 195 |
+
ATOM 185 1HD2 LEU A 12 6.948 -8.248 -4.624 1.00 0.00 H
|
| 196 |
+
ATOM 186 2HD2 LEU A 12 7.523 -9.879 -4.201 1.00 0.00 H
|
| 197 |
+
ATOM 187 3HD2 LEU A 12 5.882 -9.366 -3.739 1.00 0.00 H
|
| 198 |
+
ATOM 188 N PHE A 13 6.231 -11.183 0.994 1.00 0.00 N
|
| 199 |
+
ATOM 189 CA PHE A 13 6.460 -12.378 1.797 1.00 0.00 C
|
| 200 |
+
ATOM 190 C PHE A 13 5.403 -12.509 2.887 1.00 0.00 C
|
| 201 |
+
ATOM 191 O PHE A 13 5.358 -13.515 3.597 1.00 0.00 O
|
| 202 |
+
ATOM 192 CB PHE A 13 7.858 -12.347 2.423 1.00 0.00 C
|
| 203 |
+
ATOM 193 CG PHE A 13 8.974 -12.483 1.423 1.00 0.00 C
|
| 204 |
+
ATOM 194 CD1 PHE A 13 9.325 -13.728 0.917 1.00 0.00 C
|
| 205 |
+
ATOM 195 CD2 PHE A 13 9.673 -11.364 0.988 1.00 0.00 C
|
| 206 |
+
ATOM 196 CE1 PHE A 13 10.358 -13.857 -0.010 1.00 0.00 C
|
| 207 |
+
ATOM 197 CE2 PHE A 13 10.706 -11.484 0.063 1.00 0.00 C
|
| 208 |
+
ATOM 198 CZ PHE A 13 11.048 -12.732 -0.434 1.00 0.00 C
|
| 209 |
+
ATOM 199 H PHE A 13 6.163 -10.287 1.454 1.00 0.00 H
|
| 210 |
+
ATOM 200 HA PHE A 13 6.390 -13.251 1.146 1.00 0.00 H
|
| 211 |
+
ATOM 201 1HB PHE A 13 7.995 -11.409 2.960 1.00 0.00 H
|
| 212 |
+
ATOM 202 2HB PHE A 13 7.950 -13.155 3.147 1.00 0.00 H
|
| 213 |
+
ATOM 203 HD1 PHE A 13 8.781 -14.612 1.252 1.00 0.00 H
|
| 214 |
+
ATOM 204 HD2 PHE A 13 9.404 -10.382 1.380 1.00 0.00 H
|
| 215 |
+
ATOM 205 HE1 PHE A 13 10.621 -14.840 -0.399 1.00 0.00 H
|
| 216 |
+
ATOM 206 HE2 PHE A 13 11.247 -10.598 -0.270 1.00 0.00 H
|
| 217 |
+
ATOM 207 HZ PHE A 13 11.858 -12.828 -1.155 1.00 0.00 H
|
| 218 |
+
ATOM 208 N ASN A 14 4.156 -12.453 2.779 1.00 0.00 N
|
| 219 |
+
ATOM 209 CA ASN A 14 2.988 -12.576 3.645 1.00 0.00 C
|
| 220 |
+
ATOM 210 C ASN A 14 3.385 -12.609 5.119 1.00 0.00 C
|
| 221 |
+
ATOM 211 O ASN A 14 3.116 -13.588 5.816 1.00 0.00 O
|
| 222 |
+
ATOM 212 CB ASN A 14 2.181 -13.824 3.285 1.00 0.00 C
|
| 223 |
+
ATOM 213 CG ASN A 14 0.732 -13.511 2.968 1.00 0.00 C
|
| 224 |
+
ATOM 214 OD1 ASN A 14 0.376 -12.360 2.705 1.00 0.00 O
|
| 225 |
+
ATOM 215 ND2 ASN A 14 -0.114 -14.534 2.991 1.00 0.00 N
|
| 226 |
+
ATOM 216 H ASN A 14 4.022 -12.271 1.795 1.00 0.00 H
|
| 227 |
+
ATOM 217 HA ASN A 14 2.355 -11.699 3.500 1.00 0.00 H
|
| 228 |
+
ATOM 218 1HB ASN A 14 2.632 -14.312 2.420 1.00 0.00 H
|
| 229 |
+
ATOM 219 2HB ASN A 14 2.214 -14.531 4.114 1.00 0.00 H
|
| 230 |
+
ATOM 220 1HD2 ASN A 14 -1.083 -14.387 2.790 1.00 0.00 H
|
| 231 |
+
ATOM 221 2HD2 ASN A 14 0.217 -15.451 3.209 1.00 0.00 H
|
| 232 |
+
ATOM 222 N MET A 15 3.750 -11.602 5.732 1.00 0.00 N
|
| 233 |
+
ATOM 223 CA MET A 15 4.030 -11.358 7.144 1.00 0.00 C
|
| 234 |
+
ATOM 224 C MET A 15 3.730 -9.909 7.515 1.00 0.00 C
|
| 235 |
+
ATOM 225 O MET A 15 3.605 -9.048 6.644 1.00 0.00 O
|
| 236 |
+
ATOM 226 CB MET A 15 5.488 -11.689 7.469 1.00 0.00 C
|
| 237 |
+
ATOM 227 CG MET A 15 6.428 -11.545 6.283 1.00 0.00 C
|
| 238 |
+
ATOM 228 SD MET A 15 8.167 -11.944 6.713 1.00 0.00 S
|
| 239 |
+
ATOM 229 CE MET A 15 8.005 -13.712 7.090 1.00 0.00 C
|
| 240 |
+
ATOM 230 H MET A 15 3.854 -10.845 5.072 1.00 0.00 H
|
| 241 |
+
ATOM 231 HA MET A 15 3.386 -12.004 7.741 1.00 0.00 H
|
| 242 |
+
ATOM 232 1HB MET A 15 5.841 -11.034 8.264 1.00 0.00 H
|
| 243 |
+
ATOM 233 2HB MET A 15 5.556 -12.714 7.835 1.00 0.00 H
|
| 244 |
+
ATOM 234 1HG MET A 15 6.108 -12.211 5.482 1.00 0.00 H
|
| 245 |
+
ATOM 235 2HG MET A 15 6.390 -10.521 5.911 1.00 0.00 H
|
| 246 |
+
ATOM 236 1HE MET A 15 8.978 -14.115 7.372 1.00 0.00 H
|
| 247 |
+
ATOM 237 2HE MET A 15 7.303 -13.846 7.914 1.00 0.00 H
|
| 248 |
+
ATOM 238 3HE MET A 15 7.635 -14.240 6.210 1.00 0.00 H
|
| 249 |
+
TER
|
| 250 |
+
score 322.731
|
| 251 |
+
silent_score 322.731
|
| 252 |
+
time 0
|
| 253 |
+
|
data/14-16_hallucinated-scaffolds/15_hallucinated_103_186_0001.pdb
ADDED
|
@@ -0,0 +1,243 @@
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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 ALA A 1 C GLU A 15 1.22
|
| 11 |
+
ATOM 1 N ALA A 1 -9.273 5.229 -3.492 1.00 0.00 N
|
| 12 |
+
ATOM 2 CA ALA A 1 -9.626 6.079 -2.358 1.00 0.00 C
|
| 13 |
+
ATOM 3 C ALA A 1 -9.032 7.476 -2.515 1.00 0.00 C
|
| 14 |
+
ATOM 4 O ALA A 1 -8.058 7.669 -3.243 1.00 0.00 O
|
| 15 |
+
ATOM 5 CB ALA A 1 -9.155 5.447 -1.051 1.00 0.00 C
|
| 16 |
+
ATOM 6 H ALA A 1 -8.396 5.384 -3.969 1.00 0.00 H
|
| 17 |
+
ATOM 7 HA ALA A 1 -10.712 6.175 -2.332 1.00 0.00 H
|
| 18 |
+
ATOM 8 1HB ALA A 1 -9.426 6.093 -0.216 1.00 0.00 H
|
| 19 |
+
ATOM 9 2HB ALA A 1 -9.630 4.474 -0.926 1.00 0.00 H
|
| 20 |
+
ATOM 10 3HB ALA A 1 -8.074 5.322 -1.077 1.00 0.00 H
|
| 21 |
+
ATOM 11 N ASN A 2 -9.552 8.425 -1.890 1.00 0.00 N
|
| 22 |
+
ATOM 12 CA ASN A 2 -9.065 9.800 -1.887 1.00 0.00 C
|
| 23 |
+
ATOM 13 C ASN A 2 -8.319 10.128 -0.597 1.00 0.00 C
|
| 24 |
+
ATOM 14 O ASN A 2 -8.940 10.358 0.443 1.00 0.00 O
|
| 25 |
+
ATOM 15 CB ASN A 2 -10.221 10.781 -2.096 1.00 0.00 C
|
| 26 |
+
ATOM 16 CG ASN A 2 -9.790 12.049 -2.806 1.00 0.00 C
|
| 27 |
+
ATOM 17 OD1 ASN A 2 -8.669 12.141 -3.313 1.00 0.00 O
|
| 28 |
+
ATOM 18 ND2 ASN A 2 -10.678 13.036 -2.848 1.00 0.00 N
|
| 29 |
+
ATOM 19 H ASN A 2 -10.375 8.193 -1.352 1.00 0.00 H
|
| 30 |
+
ATOM 20 HA ASN A 2 -8.356 9.918 -2.708 1.00 0.00 H
|
| 31 |
+
ATOM 21 1HB ASN A 2 -11.005 10.300 -2.682 1.00 0.00 H
|
| 32 |
+
ATOM 22 2HB ASN A 2 -10.651 11.048 -1.130 1.00 0.00 H
|
| 33 |
+
ATOM 23 1HD2 ASN A 2 -10.448 13.897 -3.304 1.00 0.00 H
|
| 34 |
+
ATOM 24 2HD2 ASN A 2 -11.576 12.919 -2.424 1.00 0.00 H
|
| 35 |
+
ATOM 25 N PRO A 3 -7.038 9.817 -0.717 1.00 0.00 N
|
| 36 |
+
ATOM 26 CA PRO A 3 -6.080 9.709 -1.820 1.00 0.00 C
|
| 37 |
+
ATOM 27 C PRO A 3 -5.848 8.266 -2.261 1.00 0.00 C
|
| 38 |
+
ATOM 28 O PRO A 3 -6.255 7.331 -1.566 1.00 0.00 O
|
| 39 |
+
ATOM 29 CB PRO A 3 -4.801 10.315 -1.238 1.00 0.00 C
|
| 40 |
+
ATOM 30 CG PRO A 3 -4.847 9.977 0.218 1.00 0.00 C
|
| 41 |
+
ATOM 31 CD PRO A 3 -6.278 10.005 0.669 1.00 0.00 C
|
| 42 |
+
ATOM 32 HA PRO A 3 -6.441 10.303 -2.672 1.00 0.00 H
|
| 43 |
+
ATOM 33 1HB PRO A 3 -3.920 9.890 -1.742 1.00 0.00 H
|
| 44 |
+
ATOM 34 2HB PRO A 3 -4.783 11.400 -1.419 1.00 0.00 H
|
| 45 |
+
ATOM 35 1HG PRO A 3 -4.407 8.984 0.392 1.00 0.00 H
|
| 46 |
+
ATOM 36 2HG PRO A 3 -4.246 10.696 0.794 1.00 0.00 H
|
| 47 |
+
ATOM 37 1HD PRO A 3 -6.459 9.174 1.367 1.00 0.00 H
|
| 48 |
+
ATOM 38 2HD PRO A 3 -6.492 10.971 1.150 1.00 0.00 H
|
| 49 |
+
ATOM 39 N PRO A 4 -5.312 7.961 -3.540 1.00 0.00 N
|
| 50 |
+
ATOM 40 CA PRO A 4 -5.106 6.555 -3.896 1.00 0.00 C
|
| 51 |
+
ATOM 41 C PRO A 4 -4.140 5.843 -2.952 1.00 0.00 C
|
| 52 |
+
ATOM 42 O PRO A 4 -3.225 6.470 -2.411 1.00 0.00 O
|
| 53 |
+
ATOM 43 CB PRO A 4 -4.529 6.631 -5.312 1.00 0.00 C
|
| 54 |
+
ATOM 44 CG PRO A 4 -3.962 8.010 -5.420 1.00 0.00 C
|
| 55 |
+
ATOM 45 CD PRO A 4 -4.693 8.903 -4.459 1.00 0.00 C
|
| 56 |
+
ATOM 46 HA PRO A 4 -6.076 6.036 -3.896 1.00 0.00 H
|
| 57 |
+
ATOM 47 1HB PRO A 4 -3.767 5.850 -5.450 1.00 0.00 H
|
| 58 |
+
ATOM 48 2HB PRO A 4 -5.321 6.442 -6.052 1.00 0.00 H
|
| 59 |
+
ATOM 49 1HG PRO A 4 -2.886 7.997 -5.193 1.00 0.00 H
|
| 60 |
+
ATOM 50 2HG PRO A 4 -4.065 8.384 -6.449 1.00 0.00 H
|
| 61 |
+
ATOM 51 1HD PRO A 4 -3.973 9.558 -3.946 1.00 0.00 H
|
| 62 |
+
ATOM 52 2HD PRO A 4 -5.439 9.499 -5.006 1.00 0.00 H
|
| 63 |
+
ATOM 53 N VAL A 5 -4.425 4.685 -2.694 1.00 0.00 N
|
| 64 |
+
ATOM 54 CA VAL A 5 -3.610 3.878 -1.792 1.00 0.00 C
|
| 65 |
+
ATOM 55 C VAL A 5 -3.155 2.606 -2.505 1.00 0.00 C
|
| 66 |
+
ATOM 56 O VAL A 5 -3.909 2.021 -3.285 1.00 0.00 O
|
| 67 |
+
ATOM 57 CB VAL A 5 -4.378 3.519 -0.500 1.00 0.00 C
|
| 68 |
+
ATOM 58 CG1 VAL A 5 -3.490 2.720 0.451 1.00 0.00 C
|
| 69 |
+
ATOM 59 CG2 VAL A 5 -4.893 4.785 0.182 1.00 0.00 C
|
| 70 |
+
ATOM 60 H VAL A 5 -5.246 4.274 -3.115 1.00 0.00 H
|
| 71 |
+
ATOM 61 HA VAL A 5 -2.728 4.455 -1.513 1.00 0.00 H
|
| 72 |
+
ATOM 62 HB VAL A 5 -5.223 2.879 -0.756 1.00 0.00 H
|
| 73 |
+
ATOM 63 1HG1 VAL A 5 -4.050 2.477 1.354 1.00 0.00 H
|
| 74 |
+
ATOM 64 2HG1 VAL A 5 -3.171 1.799 -0.036 1.00 0.00 H
|
| 75 |
+
ATOM 65 3HG1 VAL A 5 -2.615 3.313 0.716 1.00 0.00 H
|
| 76 |
+
ATOM 66 1HG2 VAL A 5 -5.432 4.516 1.090 1.00 0.00 H
|
| 77 |
+
ATOM 67 2HG2 VAL A 5 -4.051 5.429 0.437 1.00 0.00 H
|
| 78 |
+
ATOM 68 3HG2 VAL A 5 -5.564 5.315 -0.494 1.00 0.00 H
|
| 79 |
+
ATOM 69 N PHE A 6 -1.935 2.342 -2.236 1.00 0.00 N
|
| 80 |
+
ATOM 70 CA PHE A 6 -1.368 1.099 -2.745 1.00 0.00 C
|
| 81 |
+
ATOM 71 C PHE A 6 -1.272 0.055 -1.639 1.00 0.00 C
|
| 82 |
+
ATOM 72 O PHE A 6 -0.804 0.351 -0.538 1.00 0.00 O
|
| 83 |
+
ATOM 73 CB PHE A 6 0.015 1.347 -3.355 1.00 0.00 C
|
| 84 |
+
ATOM 74 CG PHE A 6 0.646 0.117 -3.950 1.00 0.00 C
|
| 85 |
+
ATOM 75 CD1 PHE A 6 1.676 -0.541 -3.290 1.00 0.00 C
|
| 86 |
+
ATOM 76 CD2 PHE A 6 0.208 -0.381 -5.170 1.00 0.00 C
|
| 87 |
+
ATOM 77 CE1 PHE A 6 2.262 -1.679 -3.838 1.00 0.00 C
|
| 88 |
+
ATOM 78 CE2 PHE A 6 0.788 -1.518 -5.724 1.00 0.00 C
|
| 89 |
+
ATOM 79 CZ PHE A 6 1.816 -2.166 -5.057 1.00 0.00 C
|
| 90 |
+
ATOM 80 H PHE A 6 -1.354 2.959 -1.687 1.00 0.00 H
|
| 91 |
+
ATOM 81 HA PHE A 6 -2.027 0.711 -3.523 1.00 0.00 H
|
| 92 |
+
ATOM 82 1HB PHE A 6 -0.062 2.101 -4.137 1.00 0.00 H
|
| 93 |
+
ATOM 83 2HB PHE A 6 0.685 1.737 -2.590 1.00 0.00 H
|
| 94 |
+
ATOM 84 HD1 PHE A 6 2.025 -0.157 -2.331 1.00 0.00 H
|
| 95 |
+
ATOM 85 HD2 PHE A 6 -0.601 0.129 -5.695 1.00 0.00 H
|
| 96 |
+
ATOM 86 HE1 PHE A 6 3.069 -2.184 -3.308 1.00 0.00 H
|
| 97 |
+
ATOM 87 HE2 PHE A 6 0.435 -1.899 -6.682 1.00 0.00 H
|
| 98 |
+
ATOM 88 HZ PHE A 6 2.273 -3.055 -5.490 1.00 0.00 H
|
| 99 |
+
ATOM 89 N ASN A 7 -1.839 -1.195 -2.006 1.00 0.00 N
|
| 100 |
+
ATOM 90 CA ASN A 7 -1.711 -2.266 -1.024 1.00 0.00 C
|
| 101 |
+
ATOM 91 C ASN A 7 -0.464 -3.110 -1.274 1.00 0.00 C
|
| 102 |
+
ATOM 92 O ASN A 7 -0.416 -3.884 -2.231 1.00 0.00 O
|
| 103 |
+
ATOM 93 CB ASN A 7 -2.960 -3.149 -1.027 1.00 0.00 C
|
| 104 |
+
ATOM 94 CG ASN A 7 -2.995 -4.114 0.142 1.00 0.00 C
|
| 105 |
+
ATOM 95 OD1 ASN A 7 -1.970 -4.683 0.525 1.00 0.00 O
|
| 106 |
+
ATOM 96 ND2 ASN A 7 -4.177 -4.304 0.718 1.00 0.00 N
|
| 107 |
+
ATOM 97 H ASN A 7 -2.311 -1.382 -2.879 1.00 0.00 H
|
| 108 |
+
ATOM 98 HA ASN A 7 -1.604 -1.818 -0.035 1.00 0.00 H
|
| 109 |
+
ATOM 99 1HB ASN A 7 -3.851 -2.520 -0.991 1.00 0.00 H
|
| 110 |
+
ATOM 100 2HB ASN A 7 -3.000 -3.720 -1.955 1.00 0.00 H
|
| 111 |
+
ATOM 101 1HD2 ASN A 7 -4.260 -4.930 1.494 1.00 0.00 H
|
| 112 |
+
ATOM 102 2HD2 ASN A 7 -4.983 -3.822 0.376 1.00 0.00 H
|
| 113 |
+
ATOM 103 N ILE A 8 0.471 -3.081 -0.386 1.00 0.00 N
|
| 114 |
+
ATOM 104 CA ILE A 8 1.759 -3.736 -0.586 1.00 0.00 C
|
| 115 |
+
ATOM 105 C ILE A 8 1.623 -5.234 -0.322 1.00 0.00 C
|
| 116 |
+
ATOM 106 O ILE A 8 2.350 -6.042 -0.904 1.00 0.00 O
|
| 117 |
+
ATOM 107 CB ILE A 8 2.850 -3.129 0.325 1.00 0.00 C
|
| 118 |
+
ATOM 108 CG1 ILE A 8 3.034 -1.638 0.015 1.00 0.00 C
|
| 119 |
+
ATOM 109 CG2 ILE A 8 4.170 -3.888 0.167 1.00 0.00 C
|
| 120 |
+
ATOM 110 CD1 ILE A 8 3.887 -0.896 1.035 1.00 0.00 C
|
| 121 |
+
ATOM 111 H ILE A 8 0.300 -2.585 0.477 1.00 0.00 H
|
| 122 |
+
ATOM 112 HA ILE A 8 2.063 -3.592 -1.622 1.00 0.00 H
|
| 123 |
+
ATOM 113 HB ILE A 8 2.531 -3.190 1.365 1.00 0.00 H
|
| 124 |
+
ATOM 114 1HG1 ILE A 8 3.498 -1.525 -0.964 1.00 0.00 H
|
| 125 |
+
ATOM 115 2HG1 ILE A 8 2.059 -1.152 -0.029 1.00 0.00 H
|
| 126 |
+
ATOM 116 1HG2 ILE A 8 4.925 -3.444 0.816 1.00 0.00 H
|
| 127 |
+
ATOM 117 2HG2 ILE A 8 4.024 -4.932 0.441 1.00 0.00 H
|
| 128 |
+
ATOM 118 3HG2 ILE A 8 4.502 -3.828 -0.869 1.00 0.00 H
|
| 129 |
+
ATOM 119 1HD1 ILE A 8 3.970 0.152 0.746 1.00 0.00 H
|
| 130 |
+
ATOM 120 2HD1 ILE A 8 3.421 -0.966 2.019 1.00 0.00 H
|
| 131 |
+
ATOM 121 3HD1 ILE A 8 4.880 -1.341 1.071 1.00 0.00 H
|
| 132 |
+
ATOM 122 N GLU A 9 0.658 -5.544 0.341 1.00 0.00 N
|
| 133 |
+
ATOM 123 CA GLU A 9 0.476 -6.952 0.681 1.00 0.00 C
|
| 134 |
+
ATOM 124 C GLU A 9 -0.052 -7.744 -0.511 1.00 0.00 C
|
| 135 |
+
ATOM 125 O GLU A 9 0.414 -8.853 -0.782 1.00 0.00 O
|
| 136 |
+
ATOM 126 CB GLU A 9 -0.474 -7.099 1.873 1.00 0.00 C
|
| 137 |
+
ATOM 127 CG GLU A 9 0.138 -6.683 3.203 1.00 0.00 C
|
| 138 |
+
ATOM 128 CD GLU A 9 -0.879 -6.592 4.329 1.00 0.00 C
|
| 139 |
+
ATOM 129 OE1 GLU A 9 -0.475 -6.604 5.514 1.00 0.00 O
|
| 140 |
+
ATOM 130 OE2 GLU A 9 -2.090 -6.510 4.025 1.00 0.00 O
|
| 141 |
+
ATOM 131 H GLU A 9 -0.020 -4.868 0.664 1.00 0.00 H
|
| 142 |
+
ATOM 132 HA GLU A 9 1.445 -7.370 0.955 1.00 0.00 H
|
| 143 |
+
ATOM 133 1HB GLU A 9 -1.365 -6.494 1.705 1.00 0.00 H
|
| 144 |
+
ATOM 134 2HB GLU A 9 -0.795 -8.137 1.957 1.00 0.00 H
|
| 145 |
+
ATOM 135 1HG GLU A 9 0.903 -7.408 3.482 1.00 0.00 H
|
| 146 |
+
ATOM 136 2HG GLU A 9 0.621 -5.715 3.081 1.00 0.00 H
|
| 147 |
+
ATOM 137 N THR A 10 -0.750 -6.994 -1.150 1.00 0.00 N
|
| 148 |
+
ATOM 138 CA THR A 10 -1.367 -7.771 -2.219 1.00 0.00 C
|
| 149 |
+
ATOM 139 C THR A 10 -0.860 -7.311 -3.583 1.00 0.00 C
|
| 150 |
+
ATOM 140 O THR A 10 -1.016 -8.018 -4.580 1.00 0.00 O
|
| 151 |
+
ATOM 141 CB THR A 10 -2.902 -7.661 -2.176 1.00 0.00 C
|
| 152 |
+
ATOM 142 OG1 THR A 10 -3.285 -6.303 -2.425 1.00 0.00 O
|
| 153 |
+
ATOM 143 CG2 THR A 10 -3.445 -8.090 -0.817 1.00 0.00 C
|
| 154 |
+
ATOM 144 H THR A 10 -0.959 -6.009 -1.075 1.00 0.00 H
|
| 155 |
+
ATOM 145 HA THR A 10 -1.096 -8.819 -2.086 1.00 0.00 H
|
| 156 |
+
ATOM 146 HB THR A 10 -3.334 -8.300 -2.946 1.00 0.00 H
|
| 157 |
+
ATOM 147 HG1 THR A 10 -2.499 -5.769 -2.562 1.00 0.00 H
|
| 158 |
+
ATOM 148 1HG2 THR A 10 -4.531 -8.003 -0.815 1.00 0.00 H
|
| 159 |
+
ATOM 149 2HG2 THR A 10 -3.164 -9.125 -0.623 1.00 0.00 H
|
| 160 |
+
ATOM 150 3HG2 THR A 10 -3.029 -7.450 -0.040 1.00 0.00 H
|
| 161 |
+
ATOM 151 N GLY A 11 -0.431 -6.077 -3.753 1.00 0.00 N
|
| 162 |
+
ATOM 152 CA GLY A 11 0.081 -5.495 -4.983 1.00 0.00 C
|
| 163 |
+
ATOM 153 C GLY A 11 -0.995 -4.830 -5.821 1.00 0.00 C
|
| 164 |
+
ATOM 154 O GLY A 11 -0.792 -4.571 -7.009 1.00 0.00 O
|
| 165 |
+
ATOM 155 H GLY A 11 -0.478 -5.506 -2.921 1.00 0.00 H
|
| 166 |
+
ATOM 156 1HA GLY A 11 0.845 -4.755 -4.745 1.00 0.00 H
|
| 167 |
+
ATOM 157 2HA GLY A 11 0.559 -6.270 -5.580 1.00 0.00 H
|
| 168 |
+
ATOM 158 N GLU A 12 -2.142 -4.625 -5.197 1.00 0.00 N
|
| 169 |
+
ATOM 159 CA GLU A 12 -3.280 -4.029 -5.890 1.00 0.00 C
|
| 170 |
+
ATOM 160 C GLU A 12 -3.398 -2.540 -5.578 1.00 0.00 C
|
| 171 |
+
ATOM 161 O GLU A 12 -3.086 -2.106 -4.467 1.00 0.00 O
|
| 172 |
+
ATOM 162 CB GLU A 12 -4.577 -4.749 -5.513 1.00 0.00 C
|
| 173 |
+
ATOM 163 CG GLU A 12 -4.636 -6.196 -5.981 1.00 0.00 C
|
| 174 |
+
ATOM 164 CD GLU A 12 -5.922 -6.904 -5.584 1.00 0.00 C
|
| 175 |
+
ATOM 165 OE1 GLU A 12 -6.323 -7.866 -6.276 1.00 0.00 O
|
| 176 |
+
ATOM 166 OE2 GLU A 12 -6.533 -6.492 -4.573 1.00 0.00 O
|
| 177 |
+
ATOM 167 H GLU A 12 -2.238 -4.883 -4.225 1.00 0.00 H
|
| 178 |
+
ATOM 168 HA GLU A 12 -3.124 -4.133 -6.964 1.00 0.00 H
|
| 179 |
+
ATOM 169 1HB GLU A 12 -4.698 -4.737 -4.430 1.00 0.00 H
|
| 180 |
+
ATOM 170 2HB GLU A 12 -5.426 -4.218 -5.943 1.00 0.00 H
|
| 181 |
+
ATOM 171 1HG GLU A 12 -4.546 -6.220 -7.067 1.00 0.00 H
|
| 182 |
+
ATOM 172 2HG GLU A 12 -3.789 -6.737 -5.562 1.00 0.00 H
|
| 183 |
+
ATOM 173 N TRP A 13 -3.644 -1.613 -6.613 1.00 0.00 N
|
| 184 |
+
ATOM 174 CA TRP A 13 -4.038 -0.226 -6.388 1.00 0.00 C
|
| 185 |
+
ATOM 175 C TRP A 13 -5.499 -0.138 -5.959 1.00 0.00 C
|
| 186 |
+
ATOM 176 O TRP A 13 -6.357 -0.829 -6.512 1.00 0.00 O
|
| 187 |
+
ATOM 177 CB TRP A 13 -3.812 0.609 -7.651 1.00 0.00 C
|
| 188 |
+
ATOM 178 CG TRP A 13 -2.381 0.991 -7.881 1.00 0.00 C
|
| 189 |
+
ATOM 179 CD1 TRP A 13 -1.476 0.351 -8.682 1.00 0.00 C
|
| 190 |
+
ATOM 180 CD2 TRP A 13 -1.688 2.099 -7.299 1.00 0.00 C
|
| 191 |
+
ATOM 181 NE1 TRP A 13 -0.262 0.996 -8.633 1.00 0.00 N
|
| 192 |
+
ATOM 182 CE2 TRP A 13 -0.365 2.071 -7.793 1.00 0.00 C
|
| 193 |
+
ATOM 183 CE3 TRP A 13 -2.059 3.115 -6.408 1.00 0.00 C
|
| 194 |
+
ATOM 184 CZ2 TRP A 13 0.590 3.022 -7.423 1.00 0.00 C
|
| 195 |
+
ATOM 185 CZ3 TRP A 13 -1.107 4.060 -6.042 1.00 0.00 C
|
| 196 |
+
ATOM 186 CH2 TRP A 13 0.201 4.005 -6.550 1.00 0.00 C
|
| 197 |
+
ATOM 187 H TRP A 13 -3.536 -1.946 -7.560 1.00 0.00 H
|
| 198 |
+
ATOM 188 HA TRP A 13 -3.423 0.183 -5.586 1.00 0.00 H
|
| 199 |
+
ATOM 189 1HB TRP A 13 -4.158 0.052 -8.522 1.00 0.00 H
|
| 200 |
+
ATOM 190 2HB TRP A 13 -4.401 1.524 -7.592 1.00 0.00 H
|
| 201 |
+
ATOM 191 HD1 TRP A 13 -1.687 -0.539 -9.272 1.00 0.00 H
|
| 202 |
+
ATOM 192 HE1 TRP A 13 0.571 0.722 -9.134 1.00 0.00 H
|
| 203 |
+
ATOM 193 HE3 TRP A 13 -3.073 3.165 -6.012 1.00 0.00 H
|
| 204 |
+
ATOM 194 HZ2 TRP A 13 1.610 2.998 -7.807 1.00 0.00 H
|
| 205 |
+
ATOM 195 HZ3 TRP A 13 -1.402 4.847 -5.348 1.00 0.00 H
|
| 206 |
+
ATOM 196 HH2 TRP A 13 0.922 4.762 -6.241 1.00 0.00 H
|
| 207 |
+
ATOM 197 N HIS A 14 -5.767 0.754 -4.816 1.00 0.00 N
|
| 208 |
+
ATOM 198 CA HIS A 14 -7.161 0.981 -4.453 1.00 0.00 C
|
| 209 |
+
ATOM 199 C HIS A 14 -7.561 2.435 -4.680 1.00 0.00 C
|
| 210 |
+
ATOM 200 O HIS A 14 -6.793 3.349 -4.374 1.00 0.00 O
|
| 211 |
+
ATOM 201 CB HIS A 14 -7.405 0.591 -2.993 1.00 0.00 C
|
| 212 |
+
ATOM 202 CG HIS A 14 -7.176 -0.860 -2.713 1.00 0.00 C
|
| 213 |
+
ATOM 203 ND1 HIS A 14 -8.206 -1.742 -2.468 1.00 0.00 N
|
| 214 |
+
ATOM 204 CD2 HIS A 14 -6.033 -1.582 -2.643 1.00 0.00 C
|
| 215 |
+
ATOM 205 CE1 HIS A 14 -7.705 -2.947 -2.257 1.00 0.00 C
|
| 216 |
+
ATOM 206 NE2 HIS A 14 -6.388 -2.878 -2.358 1.00 0.00 N
|
| 217 |
+
ATOM 207 H HIS A 14 -5.039 1.207 -4.282 1.00 0.00 H
|
| 218 |
+
ATOM 208 HA HIS A 14 -7.805 0.366 -5.081 1.00 0.00 H
|
| 219 |
+
ATOM 209 1HB HIS A 14 -6.747 1.172 -2.346 1.00 0.00 H
|
| 220 |
+
ATOM 210 2HB HIS A 14 -8.431 0.834 -2.718 1.00 0.00 H
|
| 221 |
+
ATOM 211 HD2 HIS A 14 -5.020 -1.205 -2.786 1.00 0.00 H
|
| 222 |
+
ATOM 212 HE1 HIS A 14 -8.279 -3.847 -2.037 1.00 0.00 H
|
| 223 |
+
ATOM 213 HE2 HIS A 14 -5.746 -3.649 -2.245 1.00 0.00 H
|
| 224 |
+
ATOM 214 N GLU A 15 -8.869 2.372 -5.077 1.00 0.00 N
|
| 225 |
+
ATOM 215 CA GLU A 15 -9.431 3.703 -5.286 1.00 0.00 C
|
| 226 |
+
ATOM 216 C GLU A 15 -9.919 4.309 -3.973 1.00 0.00 C
|
| 227 |
+
ATOM 217 O GLU A 15 -10.932 3.881 -3.419 1.00 0.00 O
|
| 228 |
+
ATOM 218 CB GLU A 15 -10.578 3.649 -6.299 1.00 0.00 C
|
| 229 |
+
ATOM 219 CG GLU A 15 -10.590 4.814 -7.278 1.00 0.00 C
|
| 230 |
+
ATOM 220 CD GLU A 15 -11.581 4.631 -8.416 1.00 0.00 C
|
| 231 |
+
ATOM 221 OE1 GLU A 15 -11.735 5.560 -9.242 1.00 0.00 O
|
| 232 |
+
ATOM 222 OE2 GLU A 15 -12.209 3.551 -8.482 1.00 0.00 O
|
| 233 |
+
ATOM 223 H GLU A 15 -9.452 1.562 -5.232 1.00 0.00 H
|
| 234 |
+
ATOM 224 HA GLU A 15 -8.648 4.351 -5.681 1.00 0.00 H
|
| 235 |
+
ATOM 225 1HB GLU A 15 -10.514 2.724 -6.872 1.00 0.00 H
|
| 236 |
+
ATOM 226 2HB GLU A 15 -11.531 3.640 -5.770 1.00 0.00 H
|
| 237 |
+
ATOM 227 1HG GLU A 15 -10.844 5.726 -6.738 1.00 0.00 H
|
| 238 |
+
ATOM 228 2HG GLU A 15 -9.591 4.936 -7.693 1.00 0.00 H
|
| 239 |
+
TER
|
| 240 |
+
score 24.244
|
| 241 |
+
silent_score 24.244
|
| 242 |
+
time 0
|
| 243 |
+
|