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+ -158:sc= 1.19 (180deg=0.247) USER MOD Single : A 5 TYR OH : rot 180:sc= 0.758 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 5.369 4.066 -1.013 1.00 0.00 N ATOM 14 CA CYS A 2 5.376 2.882 -0.173 1.00 0.00 C ATOM 15 C CYS A 2 6.796 2.619 0.286 1.00 0.00 C ATOM 16 O CYS A 2 7.723 2.615 -0.524 1.00 0.00 O ATOM 17 CB CYS A 2 4.863 1.672 -0.948 1.00 0.00 C ATOM 18 SG CYS A 2 3.245 1.929 -1.743 1.00 0.00 S ATOM 0 HA CYS A 2 4.724 3.047 0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.593 1.408 -1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.791 0.823 -0.269 1.00 0.00 H new ATOM 23 N LYS A 3 6.976 2.432 1.559 1.00 0.00 N ATOM 24 CA LYS A 3 8.297 2.191 2.097 1.00 0.00 C ATOM 25 C LYS A 3 8.479 0.709 2.277 1.00 0.00 C ATOM 26 O LYS A 3 9.417 0.111 1.745 1.00 0.00 O ATOM 27 CB LYS A 3 8.472 2.875 3.453 1.00 0.00 C ATOM 28 CG LYS A 3 8.015 4.320 3.491 1.00 0.00 C ATOM 29 CD LYS A 3 8.240 4.965 4.860 1.00 0.00 C ATOM 30 CE LYS A 3 7.636 4.151 6.014 1.00 0.00 C ATOM 31 NZ LYS A 3 6.221 3.794 5.803 1.00 0.00 N ATOM 0 H LYS A 3 6.228 2.440 2.252 1.00 0.00 H new ATOM 0 HA LYS A 3 9.036 2.596 1.405 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.918 2.312 4.204 1.00 0.00 H new ATOM 0 HB3 LYS A 3 9.524 2.832 3.734 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.552 4.888 2.732 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.956 4.370 3.238 1.00 0.00 H new ATOM 0 HD2 LYS A 3 9.310 5.084 5.028 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.804 5.964 4.861 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.217 3.238 6.148 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.725 4.723 6.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.774 3.592 6.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.728 4.586 5.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.162 2.952 5.196 1.00 0.00 H new ATOM 45 N GLU A 4 7.576 0.120 3.008 1.00 0.00 N ATOM 46 CA GLU A 4 7.603 -1.266 3.275 1.00 0.00 C ATOM 47 C GLU A 4 6.480 -1.990 2.574 1.00 0.00 C ATOM 48 O GLU A 4 5.437 -2.299 3.135 1.00 0.00 O ATOM 49 CB GLU A 4 7.645 -1.567 4.762 1.00 0.00 C ATOM 50 CG GLU A 4 6.482 -0.998 5.637 1.00 0.00 C ATOM 51 CD GLU A 4 6.432 0.517 5.775 1.00 0.00 C ATOM 52 OE1 GLU A 4 6.833 1.046 6.830 1.00 0.00 O ATOM 53 OE2 GLU A 4 5.971 1.215 4.843 1.00 0.00 O ATOM 0 H GLU A 4 6.791 0.610 3.437 1.00 0.00 H new ATOM 0 HA GLU A 4 8.535 -1.651 2.862 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.664 -2.650 4.887 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.585 -1.183 5.158 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.536 -1.336 5.214 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.558 -1.432 6.634 1.00 0.00 H new ATOM 60 N TYR A 5 6.730 -2.273 1.358 1.00 0.00 N ATOM 61 CA TYR A 5 5.744 -2.891 0.469 1.00 0.00 C ATOM 62 C TYR A 5 5.483 -4.305 0.937 1.00 0.00 C ATOM 63 O TYR A 5 4.352 -4.757 1.030 1.00 0.00 O ATOM 64 CB TYR A 5 6.275 -2.889 -0.965 1.00 0.00 C ATOM 65 CG TYR A 5 5.272 -3.279 -2.028 1.00 0.00 C ATOM 66 CD1 TYR A 5 5.267 -4.551 -2.584 1.00 0.00 C ATOM 67 CD2 TYR A 5 4.339 -2.361 -2.489 1.00 0.00 C ATOM 68 CE1 TYR A 5 4.365 -4.891 -3.567 1.00 0.00 C ATOM 69 CE2 TYR A 5 3.433 -2.698 -3.465 1.00 0.00 C ATOM 70 CZ TYR A 5 3.452 -3.962 -4.002 1.00 0.00 C ATOM 71 OH TYR A 5 2.566 -4.293 -4.986 1.00 0.00 O ATOM 0 H TYR A 5 7.630 -2.092 0.914 1.00 0.00 H new ATOM 0 HA TYR A 5 4.811 -2.328 0.492 1.00 0.00 H new ATOM 0 HB2 TYR A 5 6.652 -1.892 -1.193 1.00 0.00 H new ATOM 0 HB3 TYR A 5 7.123 -3.571 -1.022 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.981 -5.285 -2.240 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.325 -1.364 -2.073 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.375 -5.883 -3.994 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.710 -1.973 -3.808 1.00 0.00 H new ATOM 0 HH TYR A 5 1.988 -3.525 -5.178 1.00 0.00 H new ATOM 81 N TRP A 6 6.555 -4.944 1.315 1.00 0.00 N ATOM 82 CA TRP A 6 6.558 -6.318 1.825 1.00 0.00 C ATOM 83 C TRP A 6 5.783 -6.459 3.141 1.00 0.00 C ATOM 84 O TRP A 6 5.332 -7.548 3.490 1.00 0.00 O ATOM 85 CB TRP A 6 8.006 -6.805 2.002 1.00 0.00 C ATOM 86 CG TRP A 6 8.875 -5.870 2.808 1.00 0.00 C ATOM 87 CD1 TRP A 6 9.627 -4.844 2.318 1.00 0.00 C ATOM 88 CD2 TRP A 6 9.080 -5.868 4.233 1.00 0.00 C ATOM 89 NE1 TRP A 6 10.278 -4.207 3.338 1.00 0.00 N ATOM 90 CE2 TRP A 6 9.963 -4.811 4.522 1.00 0.00 C ATOM 91 CE3 TRP A 6 8.602 -6.652 5.288 1.00 0.00 C ATOM 92 CZ2 TRP A 6 10.377 -4.519 5.818 1.00 0.00 C ATOM 93 CZ3 TRP A 6 9.015 -6.361 6.573 1.00 0.00 C ATOM 94 CH2 TRP A 6 9.892 -5.303 6.828 1.00 0.00 C ATOM 0 H TRP A 6 7.485 -4.526 1.282 1.00 0.00 H new ATOM 0 HA TRP A 6 6.047 -6.940 1.090 1.00 0.00 H new ATOM 0 HB2 TRP A 6 7.993 -7.781 2.487 1.00 0.00 H new ATOM 0 HB3 TRP A 6 8.454 -6.944 1.018 1.00 0.00 H new ATOM 0 HD1 TRP A 6 9.698 -4.573 1.275 1.00 0.00 H new ATOM 0 HE1 TRP A 6 10.901 -3.406 3.231 1.00 0.00 H new ATOM 0 HE3 TRP A 6 7.922 -7.470 5.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 11.056 -3.704 6.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 8.654 -6.961 7.395 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.193 -5.100 7.845 1.00 0.00 H new ATOM 105 N GLU A 7 5.637 -5.368 3.859 1.00 0.00 N ATOM 106 CA GLU A 7 4.931 -5.372 5.131 1.00 0.00 C ATOM 107 C GLU A 7 3.448 -5.060 4.897 1.00 0.00 C ATOM 108 O GLU A 7 2.583 -5.321 5.742 1.00 0.00 O ATOM 109 CB GLU A 7 5.573 -4.344 6.076 1.00 0.00 C ATOM 110 CG GLU A 7 4.964 -4.255 7.469 1.00 0.00 C ATOM 111 CD GLU A 7 5.187 -5.483 8.310 1.00 0.00 C ATOM 112 OE1 GLU A 7 4.623 -6.554 8.008 1.00 0.00 O ATOM 113 OE2 GLU A 7 5.897 -5.391 9.329 1.00 0.00 O ATOM 0 H GLU A 7 6.000 -4.455 3.584 1.00 0.00 H new ATOM 0 HA GLU A 7 5.003 -6.356 5.594 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.632 -4.583 6.177 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.511 -3.361 5.609 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.385 -3.392 7.985 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.892 -4.080 7.376 1.00 0.00 H new ATOM 120 N CYS A 8 3.167 -4.511 3.759 1.00 0.00 N ATOM 121 CA CYS A 8 1.830 -4.168 3.392 1.00 0.00 C ATOM 122 C CYS A 8 1.172 -5.293 2.615 1.00 0.00 C ATOM 123 O CYS A 8 -0.009 -5.583 2.798 1.00 0.00 O ATOM 124 CB CYS A 8 1.836 -2.877 2.600 1.00 0.00 C ATOM 125 SG CYS A 8 2.442 -1.435 3.538 1.00 0.00 S ATOM 0 H CYS A 8 3.866 -4.286 3.051 1.00 0.00 H new ATOM 0 HA CYS A 8 1.241 -4.018 4.297 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.458 -3.009 1.714 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.824 -2.672 2.251 1.00 0.00 H new ATOM 130 N GLY A 9 1.931 -5.924 1.769 1.00 0.00 N ATOM 131 CA GLY A 9 1.422 -7.020 1.001 1.00 0.00 C ATOM 132 C GLY A 9 1.556 -6.759 -0.468 1.00 0.00 C ATOM 133 O GLY A 9 1.897 -5.646 -0.877 1.00 0.00 O ATOM 0 H GLY A 9 2.910 -5.697 1.593 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.960 -7.931 1.262 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.374 -7.186 1.250 1.00 0.00 H new ATOM 137 N ALA A 10 1.275 -7.755 -1.263 1.00 0.00 N ATOM 138 CA ALA A 10 1.410 -7.627 -2.692 1.00 0.00 C ATOM 139 C ALA A 10 0.212 -6.911 -3.274 1.00 0.00 C ATOM 140 O ALA A 10 -0.945 -7.225 -2.926 1.00 0.00 O ATOM 141 CB ALA A 10 1.586 -8.987 -3.341 1.00 0.00 C ATOM 0 H ALA A 10 0.950 -8.668 -0.946 1.00 0.00 H new ATOM 0 HA ALA A 10 2.301 -7.035 -2.899 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.686 -8.865 -4.420 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.482 -9.466 -2.945 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.717 -9.608 -3.125 1.00 0.00 H new ATOM 147 N PHE A 11 0.494 -5.944 -4.138 1.00 0.00 N ATOM 148 CA PHE A 11 -0.497 -5.138 -4.848 1.00 0.00 C ATOM 149 C PHE A 11 -1.182 -4.136 -3.934 1.00 0.00 C ATOM 150 O PHE A 11 -2.321 -3.725 -4.172 1.00 0.00 O ATOM 151 CB PHE A 11 -1.497 -6.003 -5.636 1.00 0.00 C ATOM 152 CG PHE A 11 -0.842 -6.822 -6.715 1.00 0.00 C ATOM 153 CD1 PHE A 11 -0.630 -8.179 -6.546 1.00 0.00 C ATOM 154 CD2 PHE A 11 -0.424 -6.227 -7.892 1.00 0.00 C ATOM 155 CE1 PHE A 11 -0.019 -8.925 -7.529 1.00 0.00 C ATOM 156 CE2 PHE A 11 0.188 -6.968 -8.880 1.00 0.00 C ATOM 157 CZ PHE A 11 0.391 -8.320 -8.698 1.00 0.00 C ATOM 0 H PHE A 11 1.453 -5.689 -4.374 1.00 0.00 H new ATOM 0 HA PHE A 11 0.047 -4.553 -5.589 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.016 -6.669 -4.946 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.252 -5.358 -6.085 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.948 -8.659 -5.632 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.579 -5.168 -8.039 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.139 -9.984 -7.384 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.508 -6.491 -9.795 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.870 -8.904 -9.470 1.00 0.00 H new ATOM 167 N LEU A 12 -0.472 -3.725 -2.909 1.00 0.00 N ATOM 168 CA LEU A 12 -0.940 -2.675 -2.036 1.00 0.00 C ATOM 169 C LEU A 12 -0.444 -1.347 -2.540 1.00 0.00 C ATOM 170 O LEU A 12 0.756 -1.137 -2.671 1.00 0.00 O ATOM 171 CB LEU A 12 -0.488 -2.872 -0.579 1.00 0.00 C ATOM 172 CG LEU A 12 -1.446 -3.610 0.377 1.00 0.00 C ATOM 173 CD1 LEU A 12 -2.756 -2.848 0.534 1.00 0.00 C ATOM 174 CD2 LEU A 12 -1.705 -5.034 -0.079 1.00 0.00 C ATOM 0 H LEU A 12 0.440 -4.106 -2.658 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.030 -2.706 -2.045 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.457 -3.416 -0.592 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.284 -1.888 -0.156 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.959 -3.658 1.351 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.413 -3.391 1.213 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.554 -1.856 0.939 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.239 -2.751 -0.438 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.384 -5.522 0.620 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.153 -5.022 -1.073 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.764 -5.582 -0.112 1.00 0.00 H new ATOM 186 N PHE A 13 -1.355 -0.485 -2.863 1.00 0.00 N ATOM 187 CA PHE A 13 -1.007 0.833 -3.298 1.00 0.00 C ATOM 188 C PHE A 13 -1.058 1.767 -2.117 1.00 0.00 C ATOM 189 O PHE A 13 -1.751 1.490 -1.119 1.00 0.00 O ATOM 190 CB PHE A 13 -1.927 1.299 -4.416 1.00 0.00 C ATOM 191 CG PHE A 13 -1.868 0.416 -5.625 1.00 0.00 C ATOM 192 CD1 PHE A 13 -0.738 0.394 -6.420 1.00 0.00 C ATOM 193 CD2 PHE A 13 -2.937 -0.393 -5.964 1.00 0.00 C ATOM 194 CE1 PHE A 13 -0.672 -0.414 -7.528 1.00 0.00 C ATOM 195 CE2 PHE A 13 -2.877 -1.205 -7.075 1.00 0.00 C ATOM 196 CZ PHE A 13 -1.742 -1.215 -7.857 1.00 0.00 C ATOM 0 H PHE A 13 -2.357 -0.672 -2.833 1.00 0.00 H new ATOM 0 HA PHE A 13 0.005 0.827 -3.703 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.952 1.332 -4.046 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.658 2.316 -4.701 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.104 1.021 -6.166 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.827 -0.388 -5.352 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.218 -0.421 -8.140 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.717 -1.832 -7.333 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.692 -1.851 -8.728 1.00 0.00 H new ATOM 206 N CYS A 14 -0.346 2.844 -2.201 1.00 0.00 N ATOM 207 CA CYS A 14 -0.242 3.734 -1.089 1.00 0.00 C ATOM 208 C CYS A 14 -0.849 5.087 -1.365 1.00 0.00 C ATOM 209 O CYS A 14 -0.965 5.518 -2.513 1.00 0.00 O ATOM 210 CB CYS A 14 1.215 3.892 -0.675 1.00 0.00 C ATOM 211 SG CYS A 14 2.018 2.340 -0.188 1.00 0.00 S ATOM 0 H CYS A 14 0.174 3.130 -3.031 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.811 3.288 -0.274 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.771 4.332 -1.503 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.271 4.594 0.157 1.00 0.00 H new ATOM 216 N ILE A 15 -1.282 5.713 -0.297 1.00 0.00 N ATOM 217 CA ILE A 15 -1.768 7.052 -0.264 1.00 0.00 C ATOM 218 C ILE A 15 -1.260 7.577 1.057 1.00 0.00 C ATOM 219 O ILE A 15 -1.535 6.969 2.093 1.00 0.00 O ATOM 220 CB ILE A 15 -3.332 7.151 -0.275 1.00 0.00 C ATOM 221 CG1 ILE A 15 -3.938 6.479 -1.518 1.00 0.00 C ATOM 222 CG2 ILE A 15 -3.764 8.615 -0.209 1.00 0.00 C ATOM 223 CD1 ILE A 15 -5.458 6.499 -1.563 1.00 0.00 C ATOM 0 H ILE A 15 -1.301 5.267 0.620 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.434 7.603 -1.144 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.703 6.621 0.602 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.553 6.976 -2.409 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.599 5.444 -1.559 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.852 8.674 -0.217 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.383 9.066 0.707 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.365 9.151 -1.070 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.802 6.005 -2.472 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.855 5.976 -0.693 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.809 7.531 -1.556 1.00 0.00 H new ATOM 235 N GLU A 16 -0.443 8.618 1.004 1.00 0.00 N ATOM 236 CA GLU A 16 0.181 9.262 2.160 1.00 0.00 C ATOM 237 C GLU A 16 1.271 8.373 2.774 1.00 0.00 C ATOM 238 O GLU A 16 1.785 8.654 3.859 1.00 0.00 O ATOM 239 CB GLU A 16 -0.849 9.572 3.207 1.00 0.00 C ATOM 240 CG GLU A 16 -1.891 10.605 2.849 1.00 0.00 C ATOM 241 CD GLU A 16 -2.987 10.635 3.883 1.00 0.00 C ATOM 242 OE1 GLU A 16 -2.807 11.258 4.947 1.00 0.00 O ATOM 243 OE2 GLU A 16 -4.039 10.005 3.665 1.00 0.00 O ATOM 0 H GLU A 16 -0.183 9.058 0.121 1.00 0.00 H new ATOM 0 HA GLU A 16 0.639 10.187 1.810 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.363 8.646 3.464 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.331 9.909 4.105 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.426 11.588 2.776 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.314 10.379 1.870 1.00 0.00 H new ATOM 250 N GLY A 17 1.635 7.323 2.078 1.00 0.00 N ATOM 251 CA GLY A 17 2.589 6.379 2.609 1.00 0.00 C ATOM 252 C GLY A 17 1.886 5.266 3.346 1.00 0.00 C ATOM 253 O GLY A 17 2.510 4.391 3.934 1.00 0.00 O ATOM 0 H GLY A 17 1.287 7.101 1.145 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.187 5.964 1.798 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.277 6.890 3.283 1.00 0.00 H new ATOM 257 N ILE A 18 0.590 5.322 3.336 1.00 0.00 N ATOM 258 CA ILE A 18 -0.228 4.320 3.943 1.00 0.00 C ATOM 259 C ILE A 18 -0.647 3.371 2.854 1.00 0.00 C ATOM 260 O ILE A 18 -1.157 3.814 1.822 1.00 0.00 O ATOM 261 CB ILE A 18 -1.499 4.956 4.570 1.00 0.00 C ATOM 262 CG1 ILE A 18 -1.108 6.029 5.596 1.00 0.00 C ATOM 263 CG2 ILE A 18 -2.388 3.887 5.212 1.00 0.00 C ATOM 264 CD1 ILE A 18 -2.282 6.794 6.163 1.00 0.00 C ATOM 0 H ILE A 18 0.063 6.078 2.899 1.00 0.00 H new ATOM 0 HA ILE A 18 0.327 3.812 4.732 1.00 0.00 H new ATOM 0 HB ILE A 18 -2.072 5.431 3.774 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.567 5.554 6.415 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.421 6.733 5.126 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -3.271 4.359 5.643 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.696 3.166 4.454 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.831 3.374 5.996 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.923 7.533 6.880 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -2.811 7.299 5.355 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -2.959 6.102 6.664 1.00 0.00 H new ATOM 276 N CYS A 19 -0.414 2.107 3.049 1.00 0.00 N ATOM 277 CA CYS A 19 -0.809 1.122 2.079 1.00 0.00 C ATOM 278 C CYS A 19 -2.276 0.860 2.305 1.00 0.00 C ATOM 279 O CYS A 19 -2.680 0.420 3.388 1.00 0.00 O ATOM 280 CB CYS A 19 0.001 -0.153 2.279 1.00 0.00 C ATOM 281 SG CYS A 19 1.797 0.141 2.447 1.00 0.00 S ATOM 0 H CYS A 19 0.050 1.729 3.875 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.631 1.469 1.061 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.360 -0.667 3.170 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.172 -0.820 1.434 1.00 0.00 H new ATOM 286 N VAL A 20 -3.077 1.175 1.334 1.00 0.00 N ATOM 287 CA VAL A 20 -4.492 1.110 1.503 1.00 0.00 C ATOM 288 C VAL A 20 -5.167 0.377 0.347 1.00 0.00 C ATOM 289 O VAL A 20 -4.833 0.584 -0.825 1.00 0.00 O ATOM 290 CB VAL A 20 -5.095 2.546 1.704 1.00 0.00 C ATOM 291 CG1 VAL A 20 -4.749 3.468 0.546 1.00 0.00 C ATOM 292 CG2 VAL A 20 -6.603 2.502 1.919 1.00 0.00 C ATOM 0 H VAL A 20 -2.770 1.481 0.411 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.692 0.531 2.405 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.639 2.952 2.607 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.184 4.452 0.722 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.666 3.559 0.465 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.149 3.055 -0.380 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.981 3.515 2.054 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -7.081 2.049 1.051 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -6.827 1.910 2.806 1.00 0.00 H new ATOM 302 N PRO A 21 -6.037 -0.571 0.663 1.00 0.00 N ATOM 303 CA PRO A 21 -6.848 -1.228 -0.328 1.00 0.00 C ATOM 304 C PRO A 21 -8.102 -0.396 -0.642 1.00 0.00 C ATOM 305 O PRO A 21 -8.673 0.270 0.248 1.00 0.00 O ATOM 306 CB PRO A 21 -7.210 -2.553 0.337 1.00 0.00 C ATOM 307 CG PRO A 21 -7.200 -2.274 1.803 1.00 0.00 C ATOM 308 CD PRO A 21 -6.264 -1.117 2.023 1.00 0.00 C ATOM 0 HA PRO A 21 -6.340 -1.362 -1.283 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.189 -2.903 0.010 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.491 -3.331 0.080 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.202 -2.032 2.157 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.868 -3.150 2.360 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.703 -0.370 2.684 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -5.331 -1.441 2.483 1.00 0.00 H new