sample_linker doesn't add atoms totally in the broken site
BLEACH366 opened this issue · 1 comments
BLEACH366 commented
Hi. I use sample_linker.py to generate linker, but the added atoms don't build a new connection between fragments.
My molecular is like this:
so I use this command to generate linker:
python -u sample_linker.py --ckpt 500.pt --pdb_path 9AX6_ligand_pocket10.pdb --mol_file 9AX6_ligand.sdf --mask 1 2 3 43 51 57 --num_atom 6 --num_samples 50 --sampling_type generalized -build_method reconstruct
but I get generated molecular like this(the atoms that I want to link are labeled):
Could you offer me some help? Thank.
my 9AX6_ligand_pocket10.pdb is like this:
TITLE 9AX6_ligand_pocket10
REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006
REMARK 888
REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC)
ATOM 1 N ASP A 12 27.818 -14.945 -5.534 1.00 31.44 N1+
ATOM 2 CA ASP A 12 26.823 -15.970 -5.303 1.00 30.78 C
ATOM 3 C ASP A 12 26.159 -15.774 -3.935 1.00 28.50 C
ATOM 4 O ASP A 12 26.821 -15.471 -2.933 1.00 31.55 O
ATOM 5 CB ASP A 12 27.422 -17.369 -5.430 1.00 35.38 C
ATOM 6 CG ASP A 12 28.541 -17.599 -4.503 1.00 47.47 C
ATOM 7 OD1 ASP A 12 29.611 -16.977 -4.725 1.00 51.81 O
ATOM 8 OD2 ASP A 12 28.370 -18.402 -3.546 1.00 52.89 O1-
ATOM 9 N GLU A 31 14.633 -20.649 -0.016 1.00 46.76 N1+
ATOM 10 CA GLU A 31 15.583 -21.719 -0.265 1.00 39.69 C
ATOM 11 C GLU A 31 16.629 -21.238 -1.256 1.00 38.63 C
ATOM 12 O GLU A 31 16.432 -20.258 -1.981 1.00 38.02 O
ATOM 13 CB GLU A 31 14.867 -22.968 -0.784 1.00 35.05 C
ATOM 14 CG GLU A 31 13.847 -23.490 0.235 1.00 45.90 C
ATOM 15 CD GLU A 31 12.965 -24.624 -0.268 1.00 47.81 C
ATOM 16 OE1 GLU A 31 12.742 -24.728 -1.490 1.00 50.00 O
ATOM 17 OE2 GLU A 31 12.473 -25.404 0.576 1.00 51.86 O1-
ATOM 18 N TYR A 32 17.752 -21.932 -1.276 1.00 33.96 N
ATOM 19 CA TYR A 32 18.862 -21.558 -2.158 1.00 32.43 C
ATOM 20 C TYR A 32 18.876 -22.470 -3.384 1.00 27.54 C
ATOM 21 O TYR A 32 19.167 -23.666 -3.268 1.00 31.25 O
ATOM 22 CB TYR A 32 20.185 -21.650 -1.394 1.00 34.50 C
ATOM 23 CG TYR A 32 21.353 -21.198 -2.256 1.00 38.29 C
ATOM 24 CD1 TYR A 32 21.172 -20.234 -3.219 1.00 38.20 C
ATOM 25 CD2 TYR A 32 22.618 -21.782 -2.121 1.00 45.63 C
ATOM 26 CE1 TYR A 32 22.208 -19.805 -4.021 1.00 38.48 C
ATOM 27 CE2 TYR A 32 23.673 -21.375 -2.932 1.00 47.40 C
ATOM 28 CZ TYR A 32 23.460 -20.367 -3.871 1.00 39.91 C
ATOM 29 OH TYR A 32 24.495 -19.934 -4.700 1.00 44.55 O
ATOM 30 N ASP A 33 18.547 -21.906 -4.547 1.00 27.99 N
ATOM 31 CA ASP A 33 18.501 -22.600 -5.828 1.00 33.59 C
ATOM 32 C ASP A 33 19.536 -21.881 -6.689 1.00 27.38 C
ATOM 33 O ASP A 33 19.201 -20.901 -7.366 1.00 25.61 O
ATOM 34 CB ASP A 33 17.096 -22.528 -6.441 1.00 32.37 C
ATOM 35 CG ASP A 33 16.956 -23.367 -7.719 1.00 41.66 C
ATOM 36 OD1 ASP A 33 17.891 -24.145 -8.010 1.00 38.49 O
ATOM 37 OD2 ASP A 33 15.908 -23.259 -8.411 1.00 38.24 O1-
ATOM 38 N PRO A 34 20.818 -22.268 -6.611 1.00 26.61 N
ATOM 39 CA PRO A 34 21.860 -21.508 -7.337 1.00 27.86 C
ATOM 40 C PRO A 34 21.549 -21.461 -8.821 1.00 27.40 C
ATOM 41 O PRO A 34 21.136 -22.456 -9.412 1.00 30.87 O
ATOM 42 CB PRO A 34 23.161 -22.283 -7.051 1.00 30.32 C
ATOM 43 CG PRO A 34 22.765 -23.592 -6.447 1.00 33.72 C
ATOM 44 CD PRO A 34 21.372 -23.389 -5.836 1.00 33.65 C
ATOM 45 N THR A 35 21.748 -20.287 -9.415 1.00 23.44 N1+
ATOM 46 CA THR A 35 21.320 -20.036 -10.805 1.00 21.25 C
ATOM 47 C THR A 35 22.354 -20.532 -11.808 1.00 28.44 C
ATOM 48 O THR A 35 23.569 -20.441 -11.570 1.00 23.25 O
ATOM 49 CB THR A 35 21.105 -18.547 -10.982 1.00 19.86 C
ATOM 50 OG1 THR A 35 20.095 -18.150 -10.040 1.00 21.78 O
ATOM 51 CG2 THR A 35 20.632 -18.159 -12.432 1.00 22.55 C
ATOM 52 N ILE A 36 21.863 -21.093 -12.914 1.00 22.23 N
ATOM 53 CA ILE A 36 22.705 -21.315 -14.093 1.00 22.54 C
ATOM 54 C ILE A 36 22.540 -20.053 -14.929 1.00 25.61 C
ATOM 55 O ILE A 36 23.463 -19.234 -15.071 1.00 24.52 O
ATOM 56 CB ILE A 36 22.292 -22.564 -14.899 1.00 23.20 C
ATOM 57 CG1 ILE A 36 22.232 -23.825 -14.043 1.00 25.92 C
ATOM 58 CG2 ILE A 36 23.233 -22.814 -16.130 1.00 23.76 C
ATOM 59 CD1 ILE A 36 23.534 -24.332 -13.457 1.00 26.39 C
ATOM 60 N GLU A 37 21.356 -19.889 -15.502 1.00 20.32 N
ATOM 61 CA GLU A 37 21.029 -18.619 -16.141 1.00 22.54 C
ATOM 62 C GLU A 37 19.517 -18.613 -16.356 1.00 23.03 C
ATOM 63 O GLU A 37 18.975 -19.629 -16.788 1.00 28.28 O
ATOM 64 CB GLU A 37 21.755 -18.491 -17.482 1.00 25.18 C
ATOM 65 CG GLU A 37 21.662 -17.099 -18.060 1.00 25.47 C
ATOM 66 CD GLU A 37 22.290 -17.057 -19.419 1.00 42.62 C
ATOM 67 OE1 GLU A 37 21.584 -17.434 -20.361 1.00 41.81 O
ATOM 68 OE2 GLU A 37 23.483 -16.719 -19.515 1.00 51.13 O1-
ATOM 69 N ASP A 38 18.837 -17.533 -16.003 1.00 21.12 N1+
ATOM 70 CA ASP A 38 17.398 -17.474 -16.266 1.00 22.38 C
ATOM 71 C ASP A 38 17.025 -16.114 -16.825 1.00 27.35 C
ATOM 72 O ASP A 38 17.645 -15.093 -16.517 1.00 24.16 O
ATOM 73 CB ASP A 38 16.556 -17.740 -14.990 1.00 20.76 C
ATOM 74 CG ASP A 38 16.698 -19.154 -14.487 1.00 26.21 C
ATOM 75 OD1 ASP A 38 16.106 -20.100 -15.068 1.00 29.61 O
ATOM 76 OD2 ASP A 38 17.435 -19.306 -13.486 1.00 30.66 O1-
ATOM 77 N THR A 58 21.792 -13.839 -13.533 1.00 17.83 N
ATOM 78 CA THR A 58 23.037 -14.527 -13.904 1.00 21.76 C
ATOM 79 C THR A 58 23.588 -15.330 -12.733 1.00 23.14 C
ATOM 80 O THR A 58 23.161 -15.150 -11.594 1.00 24.73 O
ATOM 81 CB THR A 58 24.137 -13.558 -14.354 1.00 24.53 C
ATOM 82 OG1 THR A 58 24.476 -12.697 -13.236 1.00 23.78 O
ATOM 83 CG2 THR A 58 23.593 -12.701 -15.486 1.00 22.87 C
ATOM 84 N ALA A 59 24.500 -16.244 -13.048 1.00 19.79 N
ATOM 85 CA ALA A 59 25.171 -17.044 -12.015 1.00 23.52 C
ATOM 86 C ALA A 59 26.187 -16.236 -11.225 1.00 26.34 C
ATOM 87 O ALA A 59 26.979 -15.484 -11.783 1.00 26.94 O
ATOM 88 CB ALA A 59 25.878 -18.252 -12.616 1.00 25.79 C
ATOM 89 N GLY A 60 26.204 -16.451 -9.911 1.00 24.98 N
ATOM 90 CA GLY A 60 27.263 -15.901 -9.095 1.00 31.77 C
ATOM 91 C GLY A 60 28.515 -16.748 -8.967 1.00 31.44 C
ATOM 92 O GLY A 60 29.408 -16.368 -8.205 1.00 35.85 O
ATOM 93 N GLN A 61 28.646 -17.872 -9.681 1.00 31.26 N
ATOM 94 CA GLN A 61 29.825 -18.727 -9.501 1.00 35.34 C
ATOM 95 C GLN A 61 31.101 -18.038 -10.010 1.00 43.54 C
ATOM 96 O GLN A 61 31.219 -17.746 -11.200 1.00 38.79 O
ATOM 97 CB GLN A 61 29.632 -20.067 -10.222 1.00 39.41 C
ATOM 98 CG GLN A 61 28.350 -20.846 -9.864 1.00 33.81 C
ATOM 99 CD GLN A 61 28.267 -21.182 -8.359 1.00 42.17 C
ATOM 100 OE1 GLN A 61 29.199 -21.739 -7.778 1.00 41.31 O
ATOM 101 NE2 GLN A 61 27.151 -20.815 -7.734 1.00 41.87 N
ATOM 102 N GLU A 63 33.824 -19.436 -10.551 1.00 38.24 N
ATOM 103 CA GLU A 63 34.484 -20.376 -11.449 1.00 41.01 C
ATOM 104 C GLU A 63 34.282 -20.022 -12.915 1.00 35.20 C
ATOM 105 O GLU A 63 35.174 -20.282 -13.740 1.00 38.39 O
ATOM 106 CB GLU A 63 33.969 -21.797 -11.196 1.00 41.39 C
ATOM 107 CG GLU A 63 34.403 -22.816 -12.271 1.00 41.18 C
ATOM 108 CD GLU A 63 35.855 -23.261 -12.137 1.00 48.98 C
ATOM 109 OE1 GLU A 63 36.353 -23.271 -10.994 1.00 56.88 O
ATOM 110 OE2 GLU A 63 36.494 -23.632 -13.159 1.00 52.15 O1-
ATOM 111 N TYR A 64 33.138 -19.429 -13.254 1.00 34.95 N
ATOM 112 CA TYR A 64 32.773 -19.136 -14.645 1.00 36.20 C
ATOM 113 C TYR A 64 32.846 -17.640 -14.943 1.00 38.83 C
ATOM 114 O TYR A 64 32.139 -17.138 -15.823 1.00 31.64 O
ATOM 115 CB TYR A 64 31.380 -19.710 -14.959 1.00 34.18 C
ATOM 116 CG TYR A 64 31.283 -21.165 -14.568 1.00 36.59 C
ATOM 117 CD1 TYR A 64 32.012 -22.101 -15.250 1.00 31.38 C
ATOM 118 CD2 TYR A 64 30.469 -21.596 -13.501 1.00 32.30 C
ATOM 119 CE1 TYR A 64 32.016 -23.444 -14.899 1.00 33.38 C
ATOM 120 CE2 TYR A 64 30.457 -22.946 -13.133 1.00 29.09 C
ATOM 121 CZ TYR A 64 31.181 -23.861 -13.843 1.00 31.16 C
ATOM 122 OH TYR A 64 31.250 -25.212 -13.560 1.00 33.42 O
ATOM 123 N SER A 65 33.718 -16.913 -14.215 1.00 38.52 N
ATOM 124 CA SER A 65 33.872 -15.470 -14.423 1.00 41.07 C
ATOM 125 C SER A 65 34.241 -15.140 -15.864 1.00 33.77 C
ATOM 126 O SER A 65 33.871 -14.078 -16.375 1.00 40.36 O
ATOM 127 CB SER A 65 34.953 -14.919 -13.480 1.00 38.73 C
ATOM 128 OG SER A 65 36.116 -15.706 -13.535 1.00 41.95 O
ATOM 129 N ALA A 66 34.915 -16.059 -16.533 1.00 36.04 N
ATOM 130 CA ALA A 66 35.378 -15.832 -17.900 1.00 41.85 C
ATOM 131 C ALA A 66 34.241 -15.844 -18.913 1.00 45.62 C
ATOM 132 O ALA A 66 34.433 -15.430 -20.059 1.00 52.92 O
ATOM 133 CB ALA A 66 36.418 -16.885 -18.281 1.00 47.40 C
ATOM 134 N MET A 67 33.082 -16.353 -18.548 1.00 36.94 N
ATOM 135 CA MET A 67 31.977 -16.505 -19.477 1.00 40.67 C
ATOM 136 C MET A 67 30.942 -15.401 -19.351 1.00 40.98 C
ATOM 137 O MET A 67 29.859 -15.505 -19.942 1.00 38.32 O
ATOM 138 CB MET A 67 31.328 -17.866 -19.265 1.00 41.03 C
ATOM 139 CG MET A 67 32.345 -18.965 -19.510 1.00 47.85 C
ATOM 140 SD MET A 67 31.614 -20.553 -19.176 1.00 46.91 S
ATOM 141 CE MET A 67 30.200 -20.437 -20.310 1.00 38.99 C
ATOM 142 N ARG A 68 31.235 -14.357 -18.573 1.00 36.22 N
ATOM 143 CA ARG A 68 30.286 -13.264 -18.427 1.00 38.65 C
ATOM 144 C ARG A 68 30.310 -12.311 -19.609 1.00 34.36 C
ATOM 145 O ARG A 68 29.347 -11.542 -19.797 1.00 31.79 O
ATOM 146 CB ARG A 68 30.572 -12.482 -17.151 1.00 31.59 C
ATOM 147 CG ARG A 68 30.490 -13.344 -15.922 1.00 36.28 C
ATOM 148 CD ARG A 68 30.760 -12.550 -14.677 1.00 34.04 C
ATOM 149 NE ARG A 68 31.091 -13.423 -13.555 1.00 40.26 N
ATOM 150 CZ ARG A 68 31.986 -13.155 -12.612 1.00 40.60 C
ATOM 151 NH1 ARG A 68 32.825 -12.121 -12.703 1.00 40.26 N
ATOM 152 NH2 ARG A 68 32.045 -13.943 -11.536 1.00 44.34 N1+
ATOM 153 N TYR A 71 27.105 -12.011 -22.092 1.00 34.41 N
ATOM 154 CA TYR A 71 25.879 -11.348 -21.653 1.00 28.61 C
ATOM 155 C TYR A 71 26.137 -9.895 -21.256 1.00 25.39 C
ATOM 156 O TYR A 71 25.222 -9.069 -21.332 1.00 27.97 O
ATOM 157 CB TYR A 71 25.180 -12.150 -20.542 1.00 26.00 C
ATOM 158 CG TYR A 71 25.826 -12.192 -19.171 1.00 28.41 C
ATOM 159 CD1 TYR A 71 25.999 -11.029 -18.422 1.00 26.71 C
ATOM 160 CD2 TYR A 71 26.218 -13.411 -18.609 1.00 32.32 C
ATOM 161 CE1 TYR A 71 26.556 -11.066 -17.118 1.00 30.15 C
ATOM 162 CE2 TYR A 71 26.761 -13.463 -17.305 1.00 31.65 C
ATOM 163 CZ TYR A 71 26.925 -12.286 -16.575 1.00 29.74 C
ATOM 164 OH TYR A 71 27.451 -12.325 -15.281 1.00 32.36 O
TER 165 TYR A 71
ATOM 166 N HIS D 54 16.401 -33.143 -12.082 1.00 20.78 N
ATOM 167 CA HIS D 54 15.907 -31.778 -12.191 1.00 23.62 C
ATOM 168 C HIS D 54 16.717 -30.899 -13.123 1.00 23.48 C
ATOM 169 O HIS D 54 16.202 -29.858 -13.584 1.00 25.51 O
ATOM 170 CB HIS D 54 15.823 -31.104 -10.832 1.00 25.81 C
ATOM 171 CG HIS D 54 17.139 -30.924 -10.141 1.00 25.88 C
ATOM 172 ND1 HIS D 54 17.784 -31.944 -9.470 1.00 22.99 N
ATOM 173 CD2 HIS D 54 17.923 -29.830 -10.012 1.00 20.88 C
ATOM 174 CE1 HIS D 54 18.920 -31.486 -8.963 1.00 22.72 C
ATOM 175 NE2 HIS D 54 18.994 -30.195 -9.224 1.00 23.14 N
ATOM 176 N ARG D 55 17.953 -31.279 -13.416 1.00 22.87 N1+
ATOM 177 CA ARG D 55 18.809 -30.443 -14.236 1.00 23.55 C
ATOM 178 C ARG D 55 19.506 -31.310 -15.268 1.00 22.07 C
ATOM 179 O ARG D 55 20.330 -32.160 -14.921 1.00 23.40 O
ATOM 180 CB ARG D 55 19.820 -29.717 -13.357 1.00 23.73 C
ATOM 181 CG ARG D 55 20.783 -28.870 -14.127 1.00 22.69 C
ATOM 182 CD ARG D 55 21.753 -28.166 -13.175 1.00 20.89 C
ATOM 183 NE ARG D 55 21.022 -27.113 -12.482 1.00 25.58 N
ATOM 184 CZ ARG D 55 21.399 -26.668 -11.302 1.00 27.51 C
ATOM 185 NH1 ARG D 55 22.470 -27.170 -10.697 1.00 26.07 N
ATOM 186 NH2 ARG D 55 20.708 -25.689 -10.726 1.00 27.90 N1+
ATOM 187 N ILE D 56 19.217 -31.088 -16.556 1.00 19.09 N
ATOM 188 CA ILE D 56 19.877 -31.846 -17.603 1.00 18.60 C
ATOM 189 C ILE D 56 20.417 -30.868 -18.622 1.00 21.97 C
ATOM 190 O ILE D 56 19.648 -30.117 -19.215 1.00 21.24 O
ATOM 191 CB ILE D 56 18.907 -32.820 -18.297 1.00 22.61 C
ATOM 192 CG1 ILE D 56 18.390 -33.820 -17.283 1.00 24.58 C
ATOM 193 CG2 ILE D 56 19.594 -33.516 -19.519 1.00 22.13 C
ATOM 194 CD1 ILE D 56 17.412 -34.791 -17.813 1.00 26.63 C
ATOM 195 N ILE D 57 21.732 -30.860 -18.810 1.00 21.57 N
ATOM 196 CA ILE D 57 22.325 -29.908 -19.742 1.00 21.77 C
ATOM 197 C ILE D 57 23.080 -30.713 -20.780 1.00 21.35 C
ATOM 198 O ILE D 57 24.142 -31.294 -20.492 1.00 21.46 O
ATOM 199 CB ILE D 57 23.240 -28.903 -19.042 1.00 22.99 C
ATOM 200 CG1 ILE D 57 22.409 -28.172 -17.982 1.00 23.13 C
ATOM 201 CG2 ILE D 57 23.777 -27.913 -20.104 1.00 24.35 C
ATOM 202 CD1 ILE D 57 23.236 -27.149 -17.147 1.00 22.29 C
ATOM 203 N PRO D 58 22.571 -30.743 -21.999 1.00 22.36 N
ATOM 204 CA PRO D 58 23.220 -31.540 -23.041 1.00 23.84 C
ATOM 205 C PRO D 58 24.647 -31.087 -23.276 1.00 22.58 C
ATOM 206 O PRO D 58 24.947 -29.892 -23.363 1.00 23.59 O
ATOM 207 CB PRO D 58 22.338 -31.284 -24.281 1.00 22.47 C
ATOM 208 CG PRO D 58 20.954 -30.922 -23.694 1.00 25.39 C
ATOM 209 CD PRO D 58 21.312 -30.109 -22.463 1.00 25.16 C
ATOM 210 N GLY D 59 25.540 -32.070 -23.420 1.00 24.08 N
ATOM 211 CA GLY D 59 26.926 -31.786 -23.578 1.00 23.91 C
ATOM 212 C GLY D 59 27.715 -31.787 -22.273 1.00 24.90 C
ATOM 213 O GLY D 59 28.945 -31.709 -22.319 1.00 23.48 O
ATOM 214 N PHE D 60 27.026 -31.883 -21.123 1.00 21.44 N
ATOM 215 CA PHE D 60 27.677 -31.727 -19.834 1.00 21.18 C
ATOM 216 C PHE D 60 27.261 -32.802 -18.855 1.00 21.73 C
ATOM 217 O PHE D 60 28.100 -33.652 -18.507 1.00 21.00 O
ATOM 218 CB PHE D 60 27.453 -30.325 -19.225 1.00 20.58 C
ATOM 219 CG PHE D 60 28.152 -29.232 -20.036 1.00 22.70 C
ATOM 220 CD1 PHE D 60 29.480 -28.955 -19.864 1.00 20.95 C
ATOM 221 CD2 PHE D 60 27.449 -28.562 -21.010 1.00 22.46 C
ATOM 222 CE1 PHE D 60 30.153 -27.967 -20.665 1.00 25.83 C
ATOM 223 CE2 PHE D 60 28.099 -27.597 -21.834 1.00 27.37 C
ATOM 224 CZ PHE D 60 29.426 -27.288 -21.606 1.00 26.34 C
ATOM 225 N MET D 61 26.010 -32.765 -18.352 1.00 21.50 N
ATOM 226 CA MET D 61 25.700 -33.681 -17.266 1.00 19.84 C
ATOM 227 C MET D 61 24.195 -33.744 -17.048 1.00 20.80 C
ATOM 228 O MET D 61 23.434 -32.882 -17.528 1.00 21.41 O
ATOM 229 CB MET D 61 26.414 -33.265 -15.949 1.00 17.82 C
ATOM 230 CG MET D 61 25.505 -32.382 -15.112 1.00 29.58 C
ATOM 231 SD MET D 61 25.488 -30.688 -15.789 1.00 24.21 S
ATOM 232 CE MET D 61 24.043 -30.056 -14.898 1.00 27.84 C
ATOM 233 N CYS D 62 23.785 -34.804 -16.338 1.00 17.99 N
ATOM 234 CA CYS D 62 22.440 -35.024 -15.819 1.00 20.05 C
ATOM 235 C CYS D 62 22.530 -35.003 -14.300 1.00 20.25 C
ATOM 236 O CYS D 62 23.298 -35.795 -13.740 1.00 21.34 O
ATOM 237 CB CYS D 62 21.924 -36.413 -16.225 1.00 19.04 C
ATOM 238 SG CYS D 62 21.675 -36.424 -18.052 1.00 25.85 S
ATOM 239 N GLN D 63 21.726 -34.161 -13.641 1.00 18.60 N
ATOM 240 CA GLN D 63 21.807 -34.002 -12.186 1.00 17.93 C
ATOM 241 C GLN D 63 20.457 -34.311 -11.534 1.00 20.03 C
ATOM 242 O GLN D 63 19.392 -33.935 -12.068 1.00 20.98 O
ATOM 243 CB GLN D 63 22.240 -32.581 -11.860 1.00 18.96 C
ATOM 244 CG GLN D 63 22.447 -32.308 -10.308 1.00 20.73 C
ATOM 245 CD GLN D 63 22.931 -30.865 -10.043 1.00 22.29 C
ATOM 246 OE1 GLN D 63 23.512 -30.223 -10.927 1.00 22.06 O
ATOM 247 NE2 GLN D 63 22.675 -30.333 -8.827 1.00 20.51 N
ATOM 248 N GLY D 64 20.508 -34.957 -10.369 1.00 19.64 N
ATOM 249 CA GLY D 64 19.282 -35.376 -9.697 1.00 21.02 C
ATOM 250 C GLY D 64 19.564 -35.566 -8.220 1.00 22.67 C
ATOM 251 O GLY D 64 20.571 -35.092 -7.701 1.00 22.57 O
ATOM 252 N GLY D 65 18.618 -36.201 -7.529 1.00 19.88 N1+
ATOM 253 CA GLY D 65 18.872 -36.629 -6.156 1.00 21.62 C
ATOM 254 C GLY D 65 18.201 -35.820 -5.068 1.00 24.29 C
ATOM 255 O GLY D 65 18.471 -36.090 -3.888 1.00 24.91 O
ATOM 256 N ASP D 66 17.379 -34.828 -5.402 1.00 24.00 N
ATOM 257 CA ASP D 66 16.669 -34.057 -4.373 1.00 23.51 C
ATOM 258 C ASP D 66 15.390 -34.804 -4.046 1.00 27.62 C
ATOM 259 O ASP D 66 14.353 -34.591 -4.664 1.00 26.08 O
ATOM 260 CB ASP D 66 16.351 -32.641 -4.835 1.00 26.78 C
ATOM 261 CG ASP D 66 15.597 -31.836 -3.769 1.00 28.52 C
ATOM 262 OD1 ASP D 66 15.334 -32.384 -2.667 1.00 28.76 O
ATOM 263 OD2 ASP D 66 15.276 -30.661 -4.007 1.00 28.30 O1-
ATOM 264 N ARG D 69 12.961 -32.063 -1.105 1.00 33.64 N
ATOM 265 CA ARG D 69 12.144 -30.958 -1.566 1.00 33.43 C
ATOM 266 C ARG D 69 11.671 -31.088 -2.998 1.00 32.79 C
ATOM 267 O ARG D 69 10.730 -30.380 -3.365 1.00 36.85 O
ATOM 268 CB ARG D 69 12.923 -29.644 -1.437 1.00 33.57 C
ATOM 269 CG ARG D 69 13.298 -29.356 -0.002 1.00 37.02 C
ATOM 270 CD ARG D 69 14.207 -28.186 0.020 1.00 40.51 C
ATOM 271 NE ARG D 69 14.679 -27.854 1.353 1.00 44.85 N
ATOM 272 CZ ARG D 69 15.668 -27.000 1.565 1.00 49.91 C
ATOM 273 NH1 ARG D 69 16.283 -26.389 0.549 1.00 36.00 N
ATOM 274 NH2 ARG D 69 16.035 -26.734 2.818 1.00 56.07 N1+
ATOM 275 N ASN D 71 12.791 -29.991 -5.726 1.00 29.43 N
ATOM 276 CA ASN D 71 12.912 -28.790 -6.533 1.00 32.25 C
ATOM 277 C ASN D 71 14.357 -28.446 -6.855 1.00 31.58 C
ATOM 278 O ASN D 71 14.619 -27.322 -7.306 1.00 36.05 O
ATOM 279 CB ASN D 71 12.212 -27.604 -5.860 1.00 31.90 C
ATOM 280 CG ASN D 71 12.816 -27.224 -4.532 1.00 32.06 C
ATOM 281 OD1 ASN D 71 13.927 -27.643 -4.181 1.00 31.42 O
ATOM 282 ND2 ASN D 71 12.086 -26.388 -3.783 1.00 36.48 N
ATOM 283 N GLY D 72 15.310 -29.360 -6.609 1.00 27.84 N
ATOM 284 CA GLY D 72 16.688 -29.094 -6.903 1.00 26.38 C
ATOM 285 C GLY D 72 17.442 -28.419 -5.800 1.00 30.81 C
ATOM 286 O GLY D 72 18.645 -28.232 -5.938 1.00 26.20 O
ATOM 287 N THR D 73 16.785 -28.046 -4.700 1.00 30.07 N
ATOM 288 CA THR D 73 17.517 -27.368 -3.648 1.00 28.72 C
ATOM 289 C THR D 73 17.820 -28.269 -2.450 1.00 31.17 C
ATOM 290 O THR D 73 18.575 -27.843 -1.565 1.00 30.81 O
ATOM 291 CB THR D 73 16.759 -26.131 -3.130 1.00 33.27 C
ATOM 292 OG1 THR D 73 15.623 -26.537 -2.353 1.00 30.42 O
ATOM 293 CG2 THR D 73 16.300 -25.186 -4.269 1.00 29.76 C
ATOM 294 N GLY D 74 17.261 -29.489 -2.404 1.00 29.27 N
ATOM 295 CA GLY D 74 17.298 -30.267 -1.160 1.00 30.09 C
ATOM 296 C GLY D 74 18.124 -31.537 -1.283 1.00 33.43 C
ATOM 297 O GLY D 74 19.122 -31.598 -2.034 1.00 26.58 O
ATOM 298 N GLY D 75 17.685 -32.571 -0.568 1.00 26.08 N
ATOM 299 CA GLY D 75 18.452 -33.783 -0.400 1.00 28.87 C
ATOM 300 C GLY D 75 19.145 -33.816 0.962 1.00 28.60 C
ATOM 301 O GLY D 75 19.374 -32.797 1.601 1.00 29.65 O
ATOM 302 N GLU D 81 22.436 -33.849 7.392 1.00 30.90 N
ATOM 303 CA GLU D 81 22.029 -33.123 6.186 1.00 32.66 C
ATOM 304 C GLU D 81 23.173 -33.075 5.168 1.00 34.24 C
ATOM 305 O GLU D 81 22.985 -33.331 3.959 1.00 32.89 O
ATOM 306 CB GLU D 81 21.571 -31.717 6.529 1.00 33.52 C
ATOM 307 CG GLU D 81 21.130 -30.999 5.238 1.00 39.45 C
ATOM 308 CD GLU D 81 20.710 -29.540 5.429 1.00 51.28 C
ATOM 309 OE1 GLU D 81 21.412 -28.780 6.153 1.00 51.36 O
ATOM 310 OE2 GLU D 81 19.662 -29.172 4.848 1.00 48.33 O1-
ATOM 311 N LYS D 82 24.371 -32.772 5.627 1.00 25.94 N
ATOM 312 CA LYS D 82 25.532 -32.787 4.741 1.00 28.76 C
ATOM 313 C LYS D 82 26.716 -33.539 5.354 1.00 29.52 C
ATOM 314 O LYS D 82 26.760 -33.814 6.564 1.00 29.92 O
ATOM 315 CB LYS D 82 25.945 -31.355 4.388 1.00 37.08 C
ATOM 316 CG LYS D 82 24.858 -30.581 3.590 1.00 37.89 C
ATOM 317 CD LYS D 82 25.135 -29.069 3.508 1.00 42.19 C
ATOM 318 CE LYS D 82 25.048 -28.425 4.921 1.00 52.21 C
ATOM 319 NZ LYS D 82 25.044 -26.907 4.968 1.00 56.05 N1+
ATOM 320 N HIS D 92 36.989 -36.239 -13.129 1.00 26.62 N
ATOM 321 CA HIS D 92 35.857 -36.235 -14.068 1.00 22.77 C
ATOM 322 C HIS D 92 36.417 -36.438 -15.470 1.00 27.22 C
ATOM 323 O HIS D 92 36.614 -35.482 -16.225 1.00 29.08 O
ATOM 324 CB HIS D 92 35.101 -34.920 -13.983 1.00 23.40 C
ATOM 325 CG HIS D 92 34.564 -34.640 -12.607 1.00 21.55 C
ATOM 326 ND1 HIS D 92 35.326 -34.035 -11.634 1.00 21.35 N
ATOM 327 CD2 HIS D 92 33.344 -34.876 -12.053 1.00 23.79 C
ATOM 328 CE1 HIS D 92 34.614 -33.949 -10.511 1.00 23.26 C
ATOM 329 NE2 HIS D 92 33.397 -34.422 -10.748 1.00 21.15 N
ATOM 330 N SER D 99 29.276 -38.356 -9.713 1.00 20.88 N
ATOM 331 CA SER D 99 30.030 -37.445 -8.840 1.00 21.60 C
ATOM 332 C SER D 99 29.021 -36.677 -7.990 1.00 20.60 C
ATOM 333 O SER D 99 27.864 -36.594 -8.349 1.00 19.14 O
ATOM 334 CB SER D 99 30.924 -36.519 -9.697 1.00 21.31 C
ATOM 335 OG SER D 99 31.593 -35.566 -8.892 1.00 20.77 O
ATOM 336 N MET D 100 29.440 -36.195 -6.809 1.00 17.71 N
ATOM 337 CA MET D 100 28.504 -35.517 -5.907 1.00 18.19 C
ATOM 338 C MET D 100 28.296 -34.053 -6.275 1.00 20.00 C
ATOM 339 O MET D 100 29.270 -33.304 -6.494 1.00 22.17 O
ATOM 340 CB MET D 100 29.017 -35.576 -4.445 1.00 19.98 C
ATOM 341 CG MET D 100 29.015 -36.966 -3.899 1.00 23.96 C
ATOM 342 SD MET D 100 27.364 -37.692 -3.824 1.00 22.94 S
ATOM 343 CE MET D 100 26.484 -36.739 -2.556 1.00 23.05 C
ATOM 344 N ALA D 101 27.025 -33.635 -6.301 1.00 18.14 N
ATOM 345 CA ALA D 101 26.744 -32.205 -6.341 1.00 19.63 C
ATOM 346 C ALA D 101 27.036 -31.558 -4.983 1.00 20.05 C
ATOM 347 O ALA D 101 27.057 -32.229 -3.944 1.00 24.94 O
ATOM 348 CB ALA D 101 25.257 -31.980 -6.717 1.00 21.25 C
ATOM 349 N ASN D 102 27.264 -30.245 -4.979 1.00 21.75 N
ATOM 350 CA ASN D 102 27.441 -29.569 -3.690 1.00 23.55 C
ATOM 351 C ASN D 102 27.217 -28.064 -3.834 1.00 24.76 C
ATOM 352 O ASN D 102 27.029 -27.533 -4.929 1.00 24.81 O
ATOM 353 CB ASN D 102 28.830 -29.875 -3.085 1.00 23.88 C
ATOM 354 CG ASN D 102 29.972 -29.349 -3.929 1.00 24.18 C
ATOM 355 OD1 ASN D 102 30.028 -28.157 -4.227 1.00 25.31 O
ATOM 356 ND2 ASN D 102 30.924 -30.219 -4.264 1.00 22.33 N
ATOM 357 N ALA D 103 27.257 -27.375 -2.697 1.00 23.99 N
ATOM 358 CA ALA D 103 27.165 -25.923 -2.634 1.00 27.45 C
ATOM 359 C ALA D 103 28.421 -25.332 -2.012 1.00 25.64 C
ATOM 360 O ALA D 103 28.358 -24.367 -1.244 1.00 31.22 O
ATOM 361 CB ALA D 103 25.948 -25.469 -1.823 1.00 34.59 C
ATOM 362 N GLY D 104 29.577 -25.876 -2.376 1.00 26.84 N
ATOM 363 CA GLY D 104 30.833 -25.464 -1.802 1.00 31.98 C
ATOM 364 C GLY D 104 31.489 -26.591 -1.024 1.00 27.39 C
ATOM 365 O GLY D 104 30.990 -27.710 -0.954 1.00 25.82 O
ATOM 366 N THR D 107 29.847 -29.946 1.598 1.00 26.85 N
ATOM 367 CA THR D 107 28.391 -29.790 1.633 1.00 29.63 C
ATOM 368 C THR D 107 27.709 -30.902 0.835 1.00 28.19 C
ATOM 369 O THR D 107 26.687 -30.672 0.196 1.00 31.67 O
ATOM 370 CB THR D 107 27.944 -28.413 1.109 1.00 24.62 C
ATOM 371 OG1 THR D 107 28.418 -28.233 -0.227 1.00 26.44 O
ATOM 372 CG2 THR D 107 28.369 -27.201 2.040 1.00 25.59 C
ATOM 373 N ASN D 108 28.248 -32.110 0.861 1.00 24.99 N
ATOM 374 CA ASN D 108 27.638 -33.216 0.137 1.00 21.99 C
ATOM 375 C ASN D 108 26.365 -33.666 0.830 1.00 29.16 C
ATOM 376 O ASN D 108 26.360 -33.818 2.048 1.00 28.31 O
ATOM 377 CB ASN D 108 28.594 -34.382 0.085 1.00 25.24 C
ATOM 378 CG ASN D 108 29.888 -34.050 -0.618 1.00 28.30 C
ATOM 379 OD1 ASN D 108 29.897 -33.939 -1.826 1.00 25.25 O
ATOM 380 ND2 ASN D 108 30.991 -33.874 0.141 1.00 22.10 N
ATOM 381 N GLY D 109 25.292 -33.898 0.038 1.00 24.69 N
ATOM 382 CA GLY D 109 24.039 -34.378 0.596 1.00 23.53 C
ATOM 383 C GLY D 109 23.600 -35.653 -0.070 1.00 26.41 C
ATOM 384 O GLY D 109 24.172 -36.727 0.163 1.00 22.67 O
ATOM 385 N SER D 110 22.596 -35.539 -0.956 1.00 22.43 N
ATOM 386 CA SER D 110 22.216 -36.654 -1.799 1.00 23.10 C
ATOM 387 C SER D 110 22.275 -36.313 -3.277 1.00 21.88 C
ATOM 388 O SER D 110 22.334 -37.235 -4.097 1.00 20.69 O
ATOM 389 CB SER D 110 20.797 -37.139 -1.464 1.00 23.01 C
ATOM 390 OG SER D 110 19.903 -36.072 -1.574 1.00 23.84 O
ATOM 391 N GLN D 111 22.313 -35.038 -3.631 1.00 21.79 N
ATOM 392 CA GLN D 111 22.335 -34.701 -5.064 1.00 19.24 C
ATOM 393 C GLN D 111 23.649 -35.144 -5.703 1.00 20.37 C
ATOM 394 O GLN D 111 24.733 -35.070 -5.102 1.00 20.95 O
ATOM 395 CB GLN D 111 22.121 -33.215 -5.278 1.00 18.36 C
ATOM 396 CG GLN D 111 20.638 -32.716 -4.983 1.00 20.29 C
ATOM 397 CD GLN D 111 20.436 -31.287 -5.499 1.00 23.24 C
ATOM 398 OE1 GLN D 111 20.843 -30.966 -6.646 1.00 23.26 O
ATOM 399 NE2 GLN D 111 19.805 -30.429 -4.692 1.00 23.03 N
ATOM 400 N PHE D 112 23.536 -35.564 -6.956 1.00 20.61 N
ATOM 401 CA PHE D 112 24.637 -36.168 -7.677 1.00 20.44 C
ATOM 402 C PHE D 112 24.488 -35.776 -9.138 1.00 19.27 C
ATOM 403 O PHE D 112 23.439 -35.298 -9.569 1.00 18.78 O
ATOM 404 CB PHE D 112 24.608 -37.689 -7.574 1.00 19.84 C
ATOM 405 CG PHE D 112 23.344 -38.290 -8.190 1.00 20.55 C
ATOM 406 CD1 PHE D 112 22.185 -38.373 -7.428 1.00 20.73 C
ATOM 407 CD2 PHE D 112 23.292 -38.645 -9.539 1.00 25.38 C
ATOM 408 CE1 PHE D 112 20.972 -38.882 -7.956 1.00 21.59 C
ATOM 409 CE2 PHE D 112 22.100 -39.118 -10.085 1.00 25.71 C
ATOM 410 CZ PHE D 112 20.941 -39.213 -9.329 1.00 22.34 C
ATOM 411 N PHE D 113 25.531 -36.050 -9.896 1.00 18.26 N
ATOM 412 CA PHE D 113 25.406 -35.834 -11.331 1.00 18.52 C
ATOM 413 C PHE D 113 26.170 -36.915 -12.062 1.00 20.84 C
ATOM 414 O PHE D 113 27.106 -37.506 -11.532 1.00 21.21 O
ATOM 415 CB PHE D 113 25.848 -34.421 -11.719 1.00 17.84 C
ATOM 416 CG PHE D 113 27.301 -34.112 -11.467 1.00 18.31 C
ATOM 417 CD1 PHE D 113 27.766 -33.839 -10.189 1.00 21.81 C
ATOM 418 CD2 PHE D 113 28.204 -34.065 -12.503 1.00 19.25 C
ATOM 419 CE1 PHE D 113 29.118 -33.494 -9.967 1.00 25.02 C
ATOM 420 CE2 PHE D 113 29.548 -33.722 -12.332 1.00 19.48 C
ATOM 421 CZ PHE D 113 30.024 -33.458 -11.054 1.00 19.26 C
ATOM 422 N ILE D 114 25.708 -37.194 -13.280 1.00 18.17 N
ATOM 423 CA ILE D 114 26.327 -38.142 -14.202 1.00 19.41 C
ATOM 424 C ILE D 114 26.866 -37.322 -15.358 1.00 22.46 C
ATOM 425 O ILE D 114 26.081 -36.657 -16.049 1.00 19.83 O
ATOM 426 CB ILE D 114 25.300 -39.177 -14.696 1.00 19.64 C
ATOM 427 CG1 ILE D 114 24.540 -39.830 -13.521 1.00 24.97 C
ATOM 428 CG2 ILE D 114 25.974 -40.263 -15.560 1.00 21.23 C
ATOM 429 CD1 ILE D 114 23.225 -40.554 -13.941 1.00 20.75 C
ATOM 430 N CYS D 115 28.184 -37.376 -15.583 1.00 21.48 N
ATOM 431 CA CYS D 115 28.780 -36.653 -16.700 1.00 21.56 C
ATOM 432 C CYS D 115 28.354 -37.275 -18.029 1.00 22.78 C
ATOM 433 O CYS D 115 28.264 -38.499 -18.167 1.00 22.03 O
ATOM 434 CB CYS D 115 30.282 -36.711 -16.666 1.00 19.76 C
ATOM 435 SG CYS D 115 30.909 -35.921 -15.118 1.00 24.18 S
ATOM 436 N THR D 116 28.123 -36.428 -19.021 1.00 20.81 N
ATOM 437 CA THR D 116 27.992 -36.945 -20.387 1.00 22.59 C
ATOM 438 C THR D 116 29.125 -36.471 -21.268 1.00 23.38 C
ATOM 439 O THR D 116 29.075 -36.655 -22.500 1.00 25.84 O
ATOM 440 CB THR D 116 26.653 -36.531 -20.995 1.00 23.31 C
ATOM 441 OG1 THR D 116 26.565 -35.101 -20.939 1.00 24.07 O
ATOM 442 CG2 THR D 116 25.481 -37.172 -20.200 1.00 23.15 C
ATOM 443 N ALA D 117 30.168 -35.931 -20.664 1.00 21.43 N
ATOM 444 CA ALA D 117 31.390 -35.481 -21.337 1.00 24.06 C
ATOM 445 C ALA D 117 32.448 -35.358 -20.249 1.00 26.97 C
ATOM 446 O ALA D 117 32.117 -35.391 -19.071 1.00 26.44 O
ATOM 447 CB ALA D 117 31.187 -34.134 -22.008 1.00 26.37 C
ATOM 448 N LYS D 118 33.698 -35.151 -20.645 1.00 25.83 N
ATOM 449 CA LYS D 118 34.728 -34.775 -19.670 1.00 25.51 C
ATOM 450 C LYS D 118 34.487 -33.370 -19.098 1.00 24.98 C
ATOM 451 O LYS D 118 34.290 -32.397 -19.842 1.00 25.11 O
ATOM 452 CB LYS D 118 36.104 -34.846 -20.351 1.00 23.48 C
ATOM 453 CG LYS D 118 37.291 -34.462 -19.519 1.00 28.28 C
ATOM 454 CD LYS D 118 38.573 -34.666 -20.371 1.00 31.65 C
ATOM 455 CE LYS D 118 39.801 -34.266 -19.571 1.00 38.13 C
ATOM 456 NZ LYS D 118 41.081 -34.299 -20.356 1.00 48.56 N1+
ATOM 457 N THR D 119 34.510 -33.248 -17.769 1.00 25.47 N
ATOM 458 CA THR D 119 34.285 -31.957 -17.101 1.00 25.51 C
ATOM 459 C THR D 119 35.419 -31.714 -16.102 1.00 25.80 C
ATOM 460 O THR D 119 35.180 -31.635 -14.881 1.00 24.44 O
ATOM 461 CB THR D 119 32.914 -31.904 -16.394 1.00 23.51 C
ATOM 462 OG1 THR D 119 32.858 -32.940 -15.417 1.00 24.53 O
ATOM 463 CG2 THR D 119 31.800 -32.123 -17.420 1.00 25.18 C
ATOM 464 N GLU D 120 36.628 -31.544 -16.635 1.00 27.77 N
ATOM 465 CA GLU D 120 37.828 -31.508 -15.783 1.00 27.56 C
ATOM 466 C GLU D 120 37.882 -30.311 -14.857 1.00 27.55 C
ATOM 467 O GLU D 120 38.555 -30.403 -13.823 1.00 26.35 O
ATOM 468 CB GLU D 120 39.084 -31.530 -16.643 1.00 30.66 C
ATOM 469 CG GLU D 120 39.410 -30.217 -17.347 1.00 30.87 C
ATOM 470 CD GLU D 120 38.528 -29.970 -18.621 1.00 37.11 C
ATOM 471 OE1 GLU D 120 37.664 -30.833 -19.035 1.00 34.51 O
ATOM 472 OE2 GLU D 120 38.706 -28.872 -19.225 1.00 47.55 O1-
ATOM 473 N TRP D 121 37.216 -29.194 -15.183 1.00 26.61 N
ATOM 474 CA TRP D 121 37.251 -28.059 -14.270 1.00 26.51 C
ATOM 475 C TRP D 121 36.530 -28.342 -12.952 1.00 27.57 C
ATOM 476 O TRP D 121 36.670 -27.553 -12.012 1.00 26.63 O
ATOM 477 CB TRP D 121 36.652 -26.784 -14.888 1.00 25.76 C
ATOM 478 CG TRP D 121 35.202 -26.912 -15.224 1.00 27.10 C
ATOM 479 CD1 TRP D 121 34.094 -26.532 -14.450 1.00 27.46 C
ATOM 480 CD2 TRP D 121 34.677 -27.541 -16.385 1.00 25.48 C
ATOM 481 NE1 TRP D 121 32.940 -26.864 -15.126 1.00 28.62 N
ATOM 482 CE2 TRP D 121 33.268 -27.487 -16.304 1.00 26.98 C
ATOM 483 CE3 TRP D 121 35.270 -28.116 -17.524 1.00 27.46 C
ATOM 484 CZ2 TRP D 121 32.439 -28.010 -17.308 1.00 27.14 C
ATOM 485 CZ3 TRP D 121 34.442 -28.637 -18.525 1.00 31.36 C
ATOM 486 CH2 TRP D 121 33.051 -28.562 -18.412 1.00 30.65 C
ATOM 487 N LEU D 122 35.767 -29.425 -12.856 1.00 25.33 N
ATOM 488 CA LEU D 122 35.152 -29.862 -11.597 1.00 23.98 C
ATOM 489 C LEU D 122 36.081 -30.719 -10.727 1.00 23.35 C
ATOM 490 O LEU D 122 35.751 -30.988 -9.571 1.00 24.58 O
ATOM 491 CB LEU D 122 33.850 -30.638 -11.877 1.00 23.68 C
ATOM 492 CG LEU D 122 32.828 -29.843 -12.700 1.00 24.73 C
ATOM 493 CD1 LEU D 122 31.584 -30.708 -12.946 1.00 21.80 C
ATOM 494 CD2 LEU D 122 32.465 -28.530 -11.949 1.00 25.03 C
ATOM 495 N LYS D 125 36.820 -30.305 -6.869 1.00 25.57 N
ATOM 496 CA LYS D 125 35.703 -29.580 -6.276 1.00 26.75 C
ATOM 497 C LYS D 125 34.500 -30.451 -5.990 1.00 25.29 C
ATOM 498 O LYS D 125 33.741 -30.144 -5.073 1.00 24.89 O
ATOM 499 CB LYS D 125 35.277 -28.443 -7.211 1.00 28.30 C
ATOM 500 CG LYS D 125 36.318 -27.332 -7.163 1.00 35.00 C
ATOM 501 CD LYS D 125 36.493 -26.626 -8.490 1.00 42.70 C
ATOM 502 CE LYS D 125 37.582 -25.564 -8.326 1.00 52.79 C
ATOM 503 NZ LYS D 125 37.893 -24.945 -9.633 1.00 53.52 N1+
ATOM 504 N HIS D 126 34.303 -31.508 -6.760 1.00 20.67 N
ATOM 505 CA HIS D 126 33.239 -32.472 -6.559 1.00 19.39 C
ATOM 506 C HIS D 126 33.879 -33.839 -6.415 1.00 20.71 C
ATOM 507 O HIS D 126 34.773 -34.187 -7.186 1.00 22.34 O
ATOM 508 CB HIS D 126 32.235 -32.457 -7.778 1.00 19.32 C
ATOM 509 CG HIS D 126 31.564 -31.120 -7.978 1.00 20.73 C
ATOM 510 ND1 HIS D 126 30.298 -30.848 -7.508 1.00 21.33 N
ATOM 511 CD2 HIS D 126 32.017 -29.966 -8.534 1.00 19.48 C
ATOM 512 CE1 HIS D 126 30.008 -29.575 -7.731 1.00 21.59 C
ATOM 513 NE2 HIS D 126 31.039 -29.014 -8.346 1.00 20.27 N
ATOM 514 N SER D 147 18.207 -28.875 -21.602 1.00 22.59 N
ATOM 515 CA SER D 147 18.295 -27.571 -22.262 1.00 24.64 C
ATOM 516 C SER D 147 19.549 -26.875 -21.758 1.00 22.73 C
ATOM 517 O SER D 147 20.210 -27.346 -20.828 1.00 23.89 O
ATOM 518 CB SER D 147 17.053 -26.695 -21.983 1.00 25.24 C
ATOM 519 OG SER D 147 16.969 -26.445 -20.548 1.00 22.52 O
ATOM 520 N ARG D 148 19.829 -25.713 -22.357 1.00 25.96 N1+
ATOM 521 CA ARG D 148 21.000 -24.908 -22.018 1.00 24.35 C
ATOM 522 C ARG D 148 21.118 -24.600 -20.516 1.00 24.87 C
ATOM 523 O ARG D 148 22.214 -24.709 -19.940 1.00 24.30 O
ATOM 524 CB ARG D 148 20.934 -23.608 -22.798 1.00 31.57 C
ATOM 525 CG ARG D 148 22.101 -22.687 -22.535 1.00 27.70 C
ATOM 526 CD ARG D 148 22.135 -21.554 -23.544 1.00 35.79 C
ATOM 527 NE ARG D 148 23.237 -20.645 -23.264 1.00 36.55 N
ATOM 528 CZ ARG D 148 23.143 -19.622 -22.436 1.00 34.71 C
ATOM 529 NH1 ARG D 148 22.023 -19.379 -21.773 1.00 40.79 N
ATOM 530 NH2 ARG D 148 24.191 -18.821 -22.275 1.00 35.93 N1+
ATOM 531 N ASN D 149 20.023 -24.169 -19.864 1.00 27.33 N
ATOM 532 CA ASN D 149 20.090 -23.878 -18.429 1.00 22.56 C
ATOM 533 C ASN D 149 19.663 -25.052 -17.569 1.00 25.18 C
ATOM 534 O ASN D 149 19.642 -24.936 -16.335 1.00 25.69 O
ATOM 535 CB ASN D 149 19.285 -22.615 -18.046 1.00 28.00 C
ATOM 536 CG ASN D 149 17.771 -22.857 -17.927 1.00 30.52 C
ATOM 537 OD1 ASN D 149 17.256 -23.895 -18.326 1.00 30.50 O
ATOM 538 ND2 ASN D 149 17.053 -21.853 -17.415 1.00 29.28 N
ATOM 539 N GLY D 150 19.389 -26.194 -18.156 1.00 22.16 N
ATOM 540 CA GLY D 150 19.146 -27.366 -17.378 1.00 21.26 C
ATOM 541 C GLY D 150 17.687 -27.694 -17.163 1.00 25.23 C
ATOM 542 O GLY D 150 17.392 -28.829 -16.792 1.00 22.37 O
TER 543 GLY D 150
END
my 9AX6_ligand.sdf is like this:
9AX6 - prepared
3D
Schrodinger Suite 2023-1.
58 65 0 0 1 0 999 V2000
28.3844 -19.9822 -16.9516 C 0 0 0 0 0 0
25.4875 -23.1282 -10.3767 C 0 0 0 0 0 0
26.6231 -25.1373 -9.5539 C 0 0 0 0 0 0
27.0774 -26.3440 -8.7962 C 0 0 0 0 0 0
25.9002 -27.2877 -8.5200 C 0 0 1 0 0 0
24.0159 -27.3295 -6.9669 C 0 0 0 0 0 0
23.6260 -27.3350 -5.5384 C 0 0 1 0 0 0
22.2136 -26.9332 -5.2349 C 0 0 0 0 0 0
22.6105 -28.3560 -5.0875 C 0 0 2 0 0 0
22.7302 -28.9715 -3.7061 C 0 0 0 0 0 0
26.4011 -28.7121 -8.6592 C 0 0 0 0 0 0
27.1938 -20.8727 -17.1865 C 0 0 0 0 0 0
26.9841 -30.5855 -10.2154 C 0 0 0 0 0 0
28.1612 -30.3901 -11.1775 C 0 0 0 0 0 0
27.6242 -29.6822 -12.4192 C 0 0 0 0 0 0
26.9452 -28.3531 -12.0392 C 0 0 1 0 0 0
26.2446 -27.7417 -13.2238 C 0 0 0 0 0 0
26.5159 -26.8475 -15.3904 C 0 0 0 0 0 0
27.6814 -26.7622 -16.3833 C 0 0 0 0 0 0
27.1205 -26.5878 -17.8111 C 0 0 0 0 0 0
28.4957 -28.0626 -16.3198 C 0 0 0 0 0 0
28.6716 -25.6155 -16.0578 C 0 0 0 0 0 0
27.1061 -22.3303 -15.1609 C 0 0 0 0 0 0
28.0818 -24.2308 -15.9768 C 0 0 0 0 0 0
28.0024 -23.2906 -16.9926 C 0 0 0 0 0 0
28.5591 -23.4314 -18.3454 C 0 0 0 0 0 0
27.7605 -23.4466 -19.5145 C 0 0 0 0 0 0
29.6483 -23.8015 -20.8236 C 0 0 0 0 0 0
30.4866 -23.8279 -19.7158 C 0 0 0 0 0 0
29.9292 -23.6180 -18.4608 C 0 0 0 0 0 0
32.7261 -24.1703 -18.6646 C 0 0 0 0 0 0
33.9399 -25.0305 -18.9399 C 0 0 0 0 0 0
35.9557 -25.1857 -20.2516 C 0 0 0 0 0 0
27.5019 -23.6353 -14.8090 C 0 0 0 0 0 0
33.8114 -24.6412 -21.2564 C 0 0 0 0 0 0
32.5912 -23.7524 -21.1059 C 0 0 0 0 0 0
26.2552 -23.2967 -19.4666 C 0 0 2 0 0 0
25.5955 -24.3169 -20.3667 C 0 0 0 0 0 0
24.5312 -21.6612 -19.7429 C 0 0 0 0 0 0
27.2985 -24.0817 -13.4994 C 0 0 0 0 0 0
26.6978 -23.2245 -12.5771 C 0 0 0 0 0 0
26.2813 -21.9491 -12.9679 C 0 0 0 0 0 0
26.4929 -21.4701 -14.2480 C 0 0 0 0 0 0
26.3970 -23.6762 -11.2180 C 0 0 0 0 0 0
27.4033 -22.1404 -16.5001 N 0 0 0 0 0 0
25.2963 -27.0507 -7.2139 N 0 0 0 0 0 0
26.4230 -29.2568 -9.9167 N 0 0 0 0 0 0
25.8976 -28.5247 -11.0191 N 0 0 0 0 0 0
28.3073 -23.6612 -20.7263 N 0 0 0 0 0 0
31.8745 -23.9780 -19.8437 N 0 0 0 0 0 0
34.6700 -24.4971 -20.0880 N 0 3 0 0 0 0
27.0659 -24.7992 -10.7270 N 0 0 0 0 0 0
23.2086 -27.6271 -7.8415 O 0 0 0 0 0 0
26.8514 -29.3438 -7.7040 O 0 0 0 0 0 0
25.0266 -27.6650 -13.3279 O 0 0 0 0 0 0
27.1221 -27.3203 -14.1412 O 0 0 0 0 0 0
25.9127 -21.9870 -19.9232 O 0 0 0 0 0 0
25.4453 -24.0392 -8.9265 S 0 0 0 0 0 0
1 12 1 0 0 0
2 44 2 0 0 0
2 58 1 0 0 0
3 4 1 0 0 0
3 52 2 0 0 0
3 58 1 0 0 0
4 5 1 0 0 0
5 11 1 0 0 0
5 46 1 0 0 0
6 7 1 0 0 0
6 46 1 0 0 0
6 53 2 0 0 0
7 8 1 0 0 0
7 9 1 0 0 0
8 9 1 0 0 0
9 10 1 0 0 0
11 47 1 0 0 0
11 54 2 0 0 0
12 45 1 0 0 0
13 14 1 0 0 0
13 47 1 0 0 0
14 15 1 0 0 0
15 16 1 0 0 0
16 17 1 0 0 0
16 48 1 0 0 0
17 55 2 0 0 0
17 56 1 0 0 0
18 19 1 0 0 0
18 56 1 0 0 0
19 20 1 0 0 0
19 21 1 0 0 0
19 22 1 0 0 0
22 24 1 0 0 0
23 34 2 0 0 0
23 43 1 0 0 0
23 45 1 0 0 0
24 25 2 0 0 0
24 34 1 0 0 0
25 26 1 0 0 0
25 45 1 0 0 0
26 27 1 0 0 0
26 30 2 0 0 0
27 37 1 0 0 0
27 49 2 0 0 0
28 29 2 0 0 0
28 49 1 0 0 0
29 30 1 0 0 0
29 50 1 0 0 0
31 32 1 0 0 0
31 50 1 0 0 0
32 51 1 0 0 0
33 51 1 0 0 0
34 40 1 0 0 0
35 36 1 0 0 0
35 51 1 0 0 0
36 50 1 0 0 0
37 38 1 0 0 0
37 57 1 0 0 0
39 57 1 0 0 0
40 41 2 0 0 0
41 42 1 0 0 0
41 44 1 0 0 0
42 43 2 0 0 0
44 52 1 0 0 0
47 48 1 0 0 0
M CHG 1 51 1
M END
> <s_m_entry_id>
1
> <s_m_entry_name>
9AX6_ligand.1
> <s_m_Source_Path>
C:\Users\user\Desktop
> <s_m_Source_File>
9AX6_ligand.sdf
> <i_m_Source_File_Index>
1
$$$$
Layne-Huang commented
Hi,
Thanks for your interest. Could you pls send me your pdb file? I will test it.