USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 144 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 LYS NZ :NH3+ -145:sc= 1.11 (180deg=-0.175!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 4.813 3.213 -0.726 1.00 0.00 N ATOM 14 CA CYS A 2 4.430 2.589 0.522 1.00 0.00 C ATOM 15 C CYS A 2 5.558 2.861 1.521 1.00 0.00 C ATOM 16 O CYS A 2 6.635 3.315 1.112 1.00 0.00 O ATOM 17 CB CYS A 2 4.271 1.071 0.307 1.00 0.00 C ATOM 18 SG CYS A 2 3.288 0.593 -1.180 1.00 0.00 S ATOM 0 HA CYS A 2 3.484 2.985 0.890 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.262 0.625 0.228 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.798 0.642 1.190 1.00 0.00 H new ATOM 23 N LYS A 3 5.336 2.629 2.802 1.00 0.00 N ATOM 24 CA LYS A 3 6.406 2.803 3.778 1.00 0.00 C ATOM 25 C LYS A 3 7.386 1.657 3.582 1.00 0.00 C ATOM 26 O LYS A 3 8.562 1.855 3.297 1.00 0.00 O ATOM 27 CB LYS A 3 5.840 2.731 5.192 1.00 0.00 C ATOM 28 CG LYS A 3 6.859 2.930 6.299 1.00 0.00 C ATOM 29 CD LYS A 3 6.433 2.184 7.552 1.00 0.00 C ATOM 30 CE LYS A 3 5.072 2.616 8.050 1.00 0.00 C ATOM 31 NZ LYS A 3 4.560 1.704 9.081 1.00 0.00 N ATOM 0 H LYS A 3 4.443 2.325 3.190 1.00 0.00 H new ATOM 0 HA LYS A 3 6.890 3.770 3.642 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.061 3.487 5.295 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.363 1.761 5.328 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.836 2.574 5.971 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.964 3.992 6.519 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.418 1.114 7.346 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.172 2.347 8.337 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.136 3.626 8.456 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.373 2.652 7.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.528 1.620 8.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.996 0.767 8.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.793 2.079 10.023 1.00 0.00 H new ATOM 45 N GLU A 4 6.864 0.465 3.671 1.00 0.00 N ATOM 46 CA GLU A 4 7.588 -0.730 3.453 1.00 0.00 C ATOM 47 C GLU A 4 6.711 -1.662 2.658 1.00 0.00 C ATOM 48 O GLU A 4 5.589 -1.955 3.057 1.00 0.00 O ATOM 49 CB GLU A 4 7.988 -1.369 4.772 1.00 0.00 C ATOM 50 CG GLU A 4 9.039 -0.590 5.555 1.00 0.00 C ATOM 51 CD GLU A 4 9.406 -1.233 6.865 1.00 0.00 C ATOM 52 OE1 GLU A 4 8.895 -0.806 7.920 1.00 0.00 O ATOM 53 OE2 GLU A 4 10.222 -2.169 6.883 1.00 0.00 O ATOM 0 H GLU A 4 5.884 0.307 3.907 1.00 0.00 H new ATOM 0 HA GLU A 4 8.506 -0.515 2.906 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.099 -1.481 5.392 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.368 -2.372 4.576 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.936 -0.489 4.944 1.00 0.00 H new ATOM 0 HG3 GLU A 4 8.668 0.417 5.744 1.00 0.00 H new ATOM 60 N TYR A 5 7.216 -2.100 1.542 1.00 0.00 N ATOM 61 CA TYR A 5 6.489 -2.951 0.603 1.00 0.00 C ATOM 62 C TYR A 5 5.987 -4.215 1.293 1.00 0.00 C ATOM 63 O TYR A 5 4.796 -4.508 1.306 1.00 0.00 O ATOM 64 CB TYR A 5 7.411 -3.293 -0.567 1.00 0.00 C ATOM 65 CG TYR A 5 6.764 -4.057 -1.698 1.00 0.00 C ATOM 66 CD1 TYR A 5 5.835 -3.448 -2.522 1.00 0.00 C ATOM 67 CD2 TYR A 5 7.107 -5.377 -1.961 1.00 0.00 C ATOM 68 CE1 TYR A 5 5.263 -4.126 -3.570 1.00 0.00 C ATOM 69 CE2 TYR A 5 6.536 -6.065 -3.007 1.00 0.00 C ATOM 70 CZ TYR A 5 5.615 -5.434 -3.808 1.00 0.00 C ATOM 71 OH TYR A 5 5.055 -6.105 -4.864 1.00 0.00 O ATOM 0 H TYR A 5 8.165 -1.879 1.239 1.00 0.00 H new ATOM 0 HA TYR A 5 5.614 -2.418 0.229 1.00 0.00 H new ATOM 0 HB2 TYR A 5 7.823 -2.366 -0.966 1.00 0.00 H new ATOM 0 HB3 TYR A 5 8.249 -3.878 -0.188 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.555 -2.421 -2.338 1.00 0.00 H new ATOM 0 HD2 TYR A 5 7.834 -5.872 -1.334 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.540 -3.635 -4.204 1.00 0.00 H new ATOM 0 HE2 TYR A 5 6.809 -7.092 -3.197 1.00 0.00 H new ATOM 0 HH TYR A 5 5.409 -7.018 -4.896 1.00 0.00 H new ATOM 81 N TRP A 6 6.896 -4.880 1.935 1.00 0.00 N ATOM 82 CA TRP A 6 6.655 -6.136 2.667 1.00 0.00 C ATOM 83 C TRP A 6 5.693 -5.977 3.853 1.00 0.00 C ATOM 84 O TRP A 6 5.137 -6.959 4.355 1.00 0.00 O ATOM 85 CB TRP A 6 7.987 -6.709 3.133 1.00 0.00 C ATOM 86 CG TRP A 6 8.883 -5.686 3.756 1.00 0.00 C ATOM 87 CD1 TRP A 6 8.821 -5.188 5.018 1.00 0.00 C ATOM 88 CD2 TRP A 6 9.981 -5.026 3.119 1.00 0.00 C ATOM 89 NE1 TRP A 6 9.804 -4.244 5.190 1.00 0.00 N ATOM 90 CE2 TRP A 6 10.527 -4.134 4.046 1.00 0.00 C ATOM 91 CE3 TRP A 6 10.548 -5.106 1.851 1.00 0.00 C ATOM 92 CZ2 TRP A 6 11.611 -3.324 3.752 1.00 0.00 C ATOM 93 CZ3 TRP A 6 11.627 -4.305 1.557 1.00 0.00 C ATOM 94 CH2 TRP A 6 12.148 -3.425 2.504 1.00 0.00 C ATOM 0 H TRP A 6 7.868 -4.573 1.980 1.00 0.00 H new ATOM 0 HA TRP A 6 6.167 -6.824 1.977 1.00 0.00 H new ATOM 0 HB2 TRP A 6 7.800 -7.506 3.853 1.00 0.00 H new ATOM 0 HB3 TRP A 6 8.498 -7.161 2.283 1.00 0.00 H new ATOM 0 HD1 TRP A 6 8.108 -5.488 5.771 1.00 0.00 H new ATOM 0 HE1 TRP A 6 9.965 -3.709 6.044 1.00 0.00 H new ATOM 0 HE3 TRP A 6 10.149 -5.784 1.111 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 12.015 -2.639 4.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 12.078 -4.359 0.577 1.00 0.00 H new ATOM 0 HH2 TRP A 6 12.996 -2.810 2.243 1.00 0.00 H new ATOM 105 N GLU A 7 5.494 -4.755 4.273 1.00 0.00 N ATOM 106 CA GLU A 7 4.601 -4.444 5.379 1.00 0.00 C ATOM 107 C GLU A 7 3.149 -4.545 4.914 1.00 0.00 C ATOM 108 O GLU A 7 2.228 -4.767 5.703 1.00 0.00 O ATOM 109 CB GLU A 7 4.912 -3.034 5.916 1.00 0.00 C ATOM 110 CG GLU A 7 4.030 -2.553 7.059 1.00 0.00 C ATOM 111 CD GLU A 7 4.338 -1.131 7.474 1.00 0.00 C ATOM 112 OE1 GLU A 7 3.772 -0.185 6.886 1.00 0.00 O ATOM 113 OE2 GLU A 7 5.156 -0.929 8.398 1.00 0.00 O ATOM 0 H GLU A 7 5.945 -3.938 3.861 1.00 0.00 H new ATOM 0 HA GLU A 7 4.753 -5.161 6.186 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.950 -3.013 6.249 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.827 -2.325 5.093 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.984 -2.622 6.759 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.160 -3.214 7.916 1.00 0.00 H new ATOM 120 N CYS A 8 2.956 -4.422 3.638 1.00 0.00 N ATOM 121 CA CYS A 8 1.649 -4.400 3.084 1.00 0.00 C ATOM 122 C CYS A 8 1.418 -5.526 2.088 1.00 0.00 C ATOM 123 O CYS A 8 0.373 -6.186 2.102 1.00 0.00 O ATOM 124 CB CYS A 8 1.484 -3.068 2.425 1.00 0.00 C ATOM 125 SG CYS A 8 1.874 -1.684 3.538 1.00 0.00 S ATOM 0 H CYS A 8 3.707 -4.334 2.953 1.00 0.00 H new ATOM 0 HA CYS A 8 0.912 -4.551 3.873 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.130 -3.018 1.549 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.458 -2.967 2.071 1.00 0.00 H new ATOM 130 N GLY A 9 2.388 -5.760 1.259 1.00 0.00 N ATOM 131 CA GLY A 9 2.277 -6.763 0.240 1.00 0.00 C ATOM 132 C GLY A 9 2.276 -6.129 -1.130 1.00 0.00 C ATOM 133 O GLY A 9 2.669 -4.961 -1.278 1.00 0.00 O ATOM 0 H GLY A 9 3.279 -5.263 1.268 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.107 -7.465 0.321 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.360 -7.335 0.383 1.00 0.00 H new ATOM 137 N ALA A 10 1.819 -6.857 -2.110 1.00 0.00 N ATOM 138 CA ALA A 10 1.788 -6.390 -3.473 1.00 0.00 C ATOM 139 C ALA A 10 0.398 -5.927 -3.835 1.00 0.00 C ATOM 140 O ALA A 10 -0.577 -6.367 -3.228 1.00 0.00 O ATOM 141 CB ALA A 10 2.208 -7.508 -4.410 1.00 0.00 C ATOM 0 H ALA A 10 1.453 -7.801 -1.987 1.00 0.00 H new ATOM 0 HA ALA A 10 2.479 -5.553 -3.571 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.183 -7.149 -5.439 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.220 -7.829 -4.163 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.524 -8.349 -4.302 1.00 0.00 H new ATOM 147 N PHE A 11 0.317 -5.032 -4.814 1.00 0.00 N ATOM 148 CA PHE A 11 -0.956 -4.521 -5.359 1.00 0.00 C ATOM 149 C PHE A 11 -1.750 -3.628 -4.386 1.00 0.00 C ATOM 150 O PHE A 11 -2.921 -3.318 -4.630 1.00 0.00 O ATOM 151 CB PHE A 11 -1.826 -5.665 -5.931 1.00 0.00 C ATOM 152 CG PHE A 11 -1.238 -6.315 -7.161 1.00 0.00 C ATOM 153 CD1 PHE A 11 -1.491 -5.790 -8.418 1.00 0.00 C ATOM 154 CD2 PHE A 11 -0.432 -7.437 -7.060 1.00 0.00 C ATOM 155 CE1 PHE A 11 -0.951 -6.372 -9.549 1.00 0.00 C ATOM 156 CE2 PHE A 11 0.112 -8.024 -8.187 1.00 0.00 C ATOM 157 CZ PHE A 11 -0.148 -7.489 -9.435 1.00 0.00 C ATOM 0 H PHE A 11 1.139 -4.630 -5.264 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.676 -3.862 -6.181 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.966 -6.424 -5.161 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.813 -5.272 -6.175 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.118 -4.916 -8.515 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.226 -7.859 -6.087 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.157 -5.953 -10.523 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.739 -8.899 -8.093 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.276 -7.944 -10.318 1.00 0.00 H new ATOM 167 N LEU A 12 -1.109 -3.184 -3.317 1.00 0.00 N ATOM 168 CA LEU A 12 -1.749 -2.258 -2.395 1.00 0.00 C ATOM 169 C LEU A 12 -1.614 -0.853 -2.911 1.00 0.00 C ATOM 170 O LEU A 12 -0.565 -0.475 -3.452 1.00 0.00 O ATOM 171 CB LEU A 12 -1.188 -2.329 -0.950 1.00 0.00 C ATOM 172 CG LEU A 12 -1.691 -3.456 -0.026 1.00 0.00 C ATOM 173 CD1 LEU A 12 -3.203 -3.403 0.122 1.00 0.00 C ATOM 174 CD2 LEU A 12 -1.240 -4.824 -0.492 1.00 0.00 C ATOM 0 H LEU A 12 -0.155 -3.446 -3.067 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.796 -2.555 -2.341 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.103 -2.414 -1.018 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.403 -1.378 -0.462 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.243 -3.289 0.954 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.533 -4.208 0.778 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.493 -2.444 0.550 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.669 -3.519 -0.857 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.619 -5.584 0.191 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.625 -5.012 -1.494 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.151 -4.862 -0.509 1.00 0.00 H new ATOM 186 N PHE A 13 -2.652 -0.086 -2.754 1.00 0.00 N ATOM 187 CA PHE A 13 -2.638 1.275 -3.183 1.00 0.00 C ATOM 188 C PHE A 13 -2.094 2.104 -2.055 1.00 0.00 C ATOM 189 O PHE A 13 -2.739 2.297 -1.034 1.00 0.00 O ATOM 190 CB PHE A 13 -4.047 1.726 -3.587 1.00 0.00 C ATOM 191 CG PHE A 13 -4.612 0.949 -4.751 1.00 0.00 C ATOM 192 CD1 PHE A 13 -4.456 1.407 -6.048 1.00 0.00 C ATOM 193 CD2 PHE A 13 -5.289 -0.243 -4.546 1.00 0.00 C ATOM 194 CE1 PHE A 13 -4.962 0.695 -7.114 1.00 0.00 C ATOM 195 CE2 PHE A 13 -5.797 -0.959 -5.608 1.00 0.00 C ATOM 196 CZ PHE A 13 -5.633 -0.489 -6.895 1.00 0.00 C ATOM 0 H PHE A 13 -3.528 -0.388 -2.326 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.006 1.395 -4.063 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.714 1.621 -2.731 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.022 2.785 -3.844 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.931 2.334 -6.227 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.420 -0.615 -3.541 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.833 1.065 -8.121 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.323 -1.886 -5.433 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.030 -1.048 -7.730 1.00 0.00 H new ATOM 206 N CYS A 14 -0.914 2.562 -2.223 1.00 0.00 N ATOM 207 CA CYS A 14 -0.246 3.273 -1.193 1.00 0.00 C ATOM 208 C CYS A 14 -0.302 4.750 -1.446 1.00 0.00 C ATOM 209 O CYS A 14 -0.224 5.201 -2.584 1.00 0.00 O ATOM 210 CB CYS A 14 1.188 2.796 -1.065 1.00 0.00 C ATOM 211 SG CYS A 14 1.356 1.013 -0.720 1.00 0.00 S ATOM 0 H CYS A 14 -0.376 2.456 -3.083 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.755 3.076 -0.250 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.720 3.028 -1.988 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.675 3.356 -0.267 1.00 0.00 H new ATOM 216 N ILE A 15 -0.466 5.485 -0.396 1.00 0.00 N ATOM 217 CA ILE A 15 -0.562 6.892 -0.437 1.00 0.00 C ATOM 218 C ILE A 15 0.102 7.461 0.802 1.00 0.00 C ATOM 219 O ILE A 15 -0.307 7.177 1.937 1.00 0.00 O ATOM 220 CB ILE A 15 -2.046 7.353 -0.583 1.00 0.00 C ATOM 221 CG1 ILE A 15 -2.177 8.881 -0.543 1.00 0.00 C ATOM 222 CG2 ILE A 15 -2.973 6.675 0.437 1.00 0.00 C ATOM 223 CD1 ILE A 15 -3.591 9.371 -0.784 1.00 0.00 C ATOM 0 H ILE A 15 -0.539 5.100 0.546 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.042 7.274 -1.316 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.376 7.027 -1.569 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.836 9.242 0.427 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.517 9.315 -1.295 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.994 7.030 0.293 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.941 5.595 0.296 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.643 6.919 1.447 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.611 10.460 -0.742 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -3.928 9.040 -1.766 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.252 8.966 -0.018 1.00 0.00 H new ATOM 235 N GLU A 16 1.191 8.171 0.568 1.00 0.00 N ATOM 236 CA GLU A 16 1.992 8.834 1.590 1.00 0.00 C ATOM 237 C GLU A 16 2.649 7.828 2.544 1.00 0.00 C ATOM 238 O GLU A 16 3.037 8.168 3.668 1.00 0.00 O ATOM 239 CB GLU A 16 1.125 9.818 2.325 1.00 0.00 C ATOM 240 CG GLU A 16 0.627 10.958 1.457 1.00 0.00 C ATOM 241 CD GLU A 16 -0.448 11.758 2.118 1.00 0.00 C ATOM 242 OE1 GLU A 16 -1.590 11.281 2.167 1.00 0.00 O ATOM 243 OE2 GLU A 16 -0.197 12.903 2.555 1.00 0.00 O ATOM 0 H GLU A 16 1.558 8.309 -0.374 1.00 0.00 H new ATOM 0 HA GLU A 16 2.811 9.369 1.109 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.268 9.291 2.745 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.688 10.230 3.163 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.462 11.613 1.210 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.249 10.556 0.517 1.00 0.00 H new ATOM 250 N GLY A 17 2.797 6.609 2.072 1.00 0.00 N ATOM 251 CA GLY A 17 3.413 5.561 2.859 1.00 0.00 C ATOM 252 C GLY A 17 2.392 4.601 3.419 1.00 0.00 C ATOM 253 O GLY A 17 2.718 3.472 3.794 1.00 0.00 O ATOM 0 H GLY A 17 2.497 6.318 1.142 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.124 5.014 2.241 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.979 6.007 3.677 1.00 0.00 H new ATOM 257 N ILE A 18 1.158 5.036 3.438 1.00 0.00 N ATOM 258 CA ILE A 18 0.063 4.259 3.973 1.00 0.00 C ATOM 259 C ILE A 18 -0.461 3.348 2.880 1.00 0.00 C ATOM 260 O ILE A 18 -0.695 3.804 1.759 1.00 0.00 O ATOM 261 CB ILE A 18 -1.087 5.197 4.446 1.00 0.00 C ATOM 262 CG1 ILE A 18 -0.572 6.236 5.462 1.00 0.00 C ATOM 263 CG2 ILE A 18 -2.254 4.403 5.027 1.00 0.00 C ATOM 264 CD1 ILE A 18 0.006 5.648 6.730 1.00 0.00 C ATOM 0 H ILE A 18 0.880 5.949 3.079 1.00 0.00 H new ATOM 0 HA ILE A 18 0.416 3.676 4.824 1.00 0.00 H new ATOM 0 HB ILE A 18 -1.454 5.731 3.569 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.191 6.847 4.981 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.393 6.902 5.728 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -3.038 5.090 5.347 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.650 3.729 4.267 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.909 3.823 5.883 1.00 0.00 H new ATOM 0 HD11 ILE A 18 0.342 6.453 7.384 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.758 5.061 7.240 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.851 5.006 6.481 1.00 0.00 H new ATOM 276 N CYS A 19 -0.614 2.090 3.177 1.00 0.00 N ATOM 277 CA CYS A 19 -1.109 1.150 2.208 1.00 0.00 C ATOM 278 C CYS A 19 -2.588 0.969 2.405 1.00 0.00 C ATOM 279 O CYS A 19 -3.026 0.419 3.421 1.00 0.00 O ATOM 280 CB CYS A 19 -0.414 -0.178 2.370 1.00 0.00 C ATOM 281 SG CYS A 19 1.392 -0.057 2.465 1.00 0.00 S ATOM 0 H CYS A 19 -0.402 1.687 4.090 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.913 1.532 1.206 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.784 -0.662 3.274 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.681 -0.821 1.532 1.00 0.00 H new ATOM 286 N VAL A 20 -3.356 1.441 1.469 1.00 0.00 N ATOM 287 CA VAL A 20 -4.779 1.369 1.557 1.00 0.00 C ATOM 288 C VAL A 20 -5.310 0.315 0.596 1.00 0.00 C ATOM 289 O VAL A 20 -5.114 0.416 -0.621 1.00 0.00 O ATOM 290 CB VAL A 20 -5.439 2.741 1.222 1.00 0.00 C ATOM 291 CG1 VAL A 20 -6.958 2.661 1.326 1.00 0.00 C ATOM 292 CG2 VAL A 20 -4.904 3.834 2.133 1.00 0.00 C ATOM 0 H VAL A 20 -3.009 1.888 0.620 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.033 1.100 2.582 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.181 2.990 0.193 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -7.391 3.632 1.087 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.332 1.915 0.625 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.239 2.378 2.341 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.379 4.782 1.881 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.124 3.583 3.171 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.826 3.922 2.001 1.00 0.00 H new ATOM 302 N PRO A 21 -5.912 -0.755 1.120 1.00 0.00 N ATOM 303 CA PRO A 21 -6.620 -1.701 0.292 1.00 0.00 C ATOM 304 C PRO A 21 -7.871 -1.011 -0.234 1.00 0.00 C ATOM 305 O PRO A 21 -8.782 -0.667 0.542 1.00 0.00 O ATOM 306 CB PRO A 21 -7.001 -2.841 1.256 1.00 0.00 C ATOM 307 CG PRO A 21 -6.178 -2.613 2.477 1.00 0.00 C ATOM 308 CD PRO A 21 -5.922 -1.138 2.532 1.00 0.00 C ATOM 0 HA PRO A 21 -6.045 -2.068 -0.558 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.066 -2.820 1.489 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.790 -3.816 0.816 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.703 -2.952 3.370 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.242 -3.170 2.427 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.700 -0.613 3.087 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -4.974 -0.910 3.019 1.00 0.00 H new