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+ 172:sc= 0.258 (180deg=0.0248) USER MOD Single : A 5 TYR OH : rot 180:sc= -0.258 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 3.899 3.182 -1.530 1.00 0.00 N ATOM 14 CA CYS A 2 4.340 2.495 -0.327 1.00 0.00 C ATOM 15 C CYS A 2 5.784 2.885 -0.059 1.00 0.00 C ATOM 16 O CYS A 2 6.470 3.340 -0.983 1.00 0.00 O ATOM 17 CB CYS A 2 4.255 0.979 -0.569 1.00 0.00 C ATOM 18 SG CYS A 2 2.667 0.412 -1.291 1.00 0.00 S ATOM 0 HA CYS A 2 3.716 2.766 0.525 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.067 0.684 -1.233 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.414 0.463 0.378 1.00 0.00 H new ATOM 23 N LYS A 3 6.249 2.769 1.174 1.00 0.00 N ATOM 24 CA LYS A 3 7.649 3.031 1.425 1.00 0.00 C ATOM 25 C LYS A 3 8.404 1.788 1.013 1.00 0.00 C ATOM 26 O LYS A 3 9.278 1.831 0.155 1.00 0.00 O ATOM 27 CB LYS A 3 7.903 3.389 2.892 1.00 0.00 C ATOM 28 CG LYS A 3 7.097 4.588 3.385 1.00 0.00 C ATOM 29 CD LYS A 3 7.522 5.041 4.782 1.00 0.00 C ATOM 30 CE LYS A 3 7.415 3.938 5.837 1.00 0.00 C ATOM 31 NZ LYS A 3 6.043 3.409 5.986 1.00 0.00 N ATOM 0 H LYS A 3 5.696 2.504 1.989 1.00 0.00 H new ATOM 0 HA LYS A 3 7.988 3.894 0.851 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.667 2.525 3.513 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.964 3.597 3.026 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.217 5.415 2.686 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.038 4.331 3.396 1.00 0.00 H new ATOM 0 HD2 LYS A 3 8.551 5.397 4.743 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.904 5.886 5.086 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.086 3.121 5.570 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.754 4.328 6.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.057 2.578 6.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.431 4.142 6.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.674 3.134 5.053 1.00 0.00 H new ATOM 45 N GLU A 4 8.004 0.681 1.593 1.00 0.00 N ATOM 46 CA GLU A 4 8.450 -0.620 1.196 1.00 0.00 C ATOM 47 C GLU A 4 7.216 -1.387 0.716 1.00 0.00 C ATOM 48 O GLU A 4 6.099 -1.051 1.111 1.00 0.00 O ATOM 49 CB GLU A 4 9.116 -1.344 2.367 1.00 0.00 C ATOM 50 CG GLU A 4 10.407 -0.711 2.855 1.00 0.00 C ATOM 51 CD GLU A 4 11.471 -0.681 1.798 1.00 0.00 C ATOM 52 OE1 GLU A 4 12.037 -1.742 1.473 1.00 0.00 O ATOM 53 OE2 GLU A 4 11.780 0.400 1.268 1.00 0.00 O ATOM 0 H GLU A 4 7.344 0.667 2.371 1.00 0.00 H new ATOM 0 HA GLU A 4 9.193 -0.548 0.402 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.412 -1.386 3.198 1.00 0.00 H new ATOM 0 HB3 GLU A 4 9.321 -2.373 2.071 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.204 0.306 3.190 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.774 -1.264 3.719 1.00 0.00 H new ATOM 60 N TYR A 5 7.396 -2.389 -0.120 1.00 0.00 N ATOM 61 CA TYR A 5 6.254 -3.130 -0.672 1.00 0.00 C ATOM 62 C TYR A 5 5.574 -3.987 0.399 1.00 0.00 C ATOM 63 O TYR A 5 4.399 -3.798 0.735 1.00 0.00 O ATOM 64 CB TYR A 5 6.695 -3.993 -1.866 1.00 0.00 C ATOM 65 CG TYR A 5 5.547 -4.667 -2.595 1.00 0.00 C ATOM 66 CD1 TYR A 5 5.236 -6.004 -2.378 1.00 0.00 C ATOM 67 CD2 TYR A 5 4.767 -3.955 -3.493 1.00 0.00 C ATOM 68 CE1 TYR A 5 4.185 -6.605 -3.035 1.00 0.00 C ATOM 69 CE2 TYR A 5 3.717 -4.550 -4.153 1.00 0.00 C ATOM 70 CZ TYR A 5 3.429 -5.875 -3.923 1.00 0.00 C ATOM 71 OH TYR A 5 2.373 -6.473 -4.576 1.00 0.00 O ATOM 0 H TYR A 5 8.309 -2.715 -0.437 1.00 0.00 H new ATOM 0 HA TYR A 5 5.523 -2.403 -1.025 1.00 0.00 H new ATOM 0 HB2 TYR A 5 7.243 -3.368 -2.571 1.00 0.00 H new ATOM 0 HB3 TYR A 5 7.387 -4.757 -1.513 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.828 -6.581 -1.683 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.988 -2.914 -3.678 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.955 -7.645 -2.854 1.00 0.00 H new ATOM 0 HE2 TYR A 5 3.121 -3.979 -4.849 1.00 0.00 H new ATOM 0 HH TYR A 5 1.942 -5.821 -5.167 1.00 0.00 H new ATOM 81 N TRP A 6 6.350 -4.877 0.967 1.00 0.00 N ATOM 82 CA TRP A 6 5.909 -5.837 2.011 1.00 0.00 C ATOM 83 C TRP A 6 5.397 -5.142 3.270 1.00 0.00 C ATOM 84 O TRP A 6 4.756 -5.757 4.113 1.00 0.00 O ATOM 85 CB TRP A 6 7.057 -6.779 2.365 1.00 0.00 C ATOM 86 CG TRP A 6 8.348 -6.062 2.622 1.00 0.00 C ATOM 87 CD1 TRP A 6 8.724 -5.395 3.754 1.00 0.00 C ATOM 88 CD2 TRP A 6 9.433 -5.939 1.705 1.00 0.00 C ATOM 89 NE1 TRP A 6 9.976 -4.860 3.583 1.00 0.00 N ATOM 90 CE2 TRP A 6 10.431 -5.185 2.334 1.00 0.00 C ATOM 91 CE3 TRP A 6 9.653 -6.399 0.410 1.00 0.00 C ATOM 92 CZ2 TRP A 6 11.627 -4.880 1.713 1.00 0.00 C ATOM 93 CZ3 TRP A 6 10.843 -6.094 -0.205 1.00 0.00 C ATOM 94 CH2 TRP A 6 11.817 -5.340 0.448 1.00 0.00 C ATOM 0 H TRP A 6 7.336 -4.976 0.726 1.00 0.00 H new ATOM 0 HA TRP A 6 5.075 -6.404 1.597 1.00 0.00 H new ATOM 0 HB2 TRP A 6 6.786 -7.356 3.249 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.199 -7.491 1.552 1.00 0.00 H new ATOM 0 HD1 TRP A 6 8.126 -5.303 4.648 1.00 0.00 H new ATOM 0 HE1 TRP A 6 10.485 -4.309 4.275 1.00 0.00 H new ATOM 0 HE3 TRP A 6 8.903 -6.984 -0.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 12.384 -4.296 2.215 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 11.027 -6.444 -1.210 1.00 0.00 H new ATOM 0 HH2 TRP A 6 12.742 -5.117 -0.062 1.00 0.00 H new ATOM 105 N GLU A 7 5.705 -3.870 3.372 1.00 0.00 N ATOM 106 CA GLU A 7 5.284 -2.998 4.456 1.00 0.00 C ATOM 107 C GLU A 7 3.777 -3.011 4.586 1.00 0.00 C ATOM 108 O GLU A 7 3.216 -3.069 5.685 1.00 0.00 O ATOM 109 CB GLU A 7 5.801 -1.622 4.132 1.00 0.00 C ATOM 110 CG GLU A 7 5.407 -0.507 5.040 1.00 0.00 C ATOM 111 CD GLU A 7 6.050 0.765 4.587 1.00 0.00 C ATOM 112 OE1 GLU A 7 5.362 1.657 4.037 1.00 0.00 O ATOM 113 OE2 GLU A 7 7.265 0.912 4.765 1.00 0.00 O ATOM 0 H GLU A 7 6.278 -3.391 2.677 1.00 0.00 H new ATOM 0 HA GLU A 7 5.682 -3.333 5.414 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.890 -1.669 4.109 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.472 -1.368 3.125 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.323 -0.396 5.045 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.709 -0.734 6.062 1.00 0.00 H new ATOM 120 N CYS A 8 3.154 -2.983 3.476 1.00 0.00 N ATOM 121 CA CYS A 8 1.754 -3.060 3.397 1.00 0.00 C ATOM 122 C CYS A 8 1.328 -4.409 2.890 1.00 0.00 C ATOM 123 O CYS A 8 0.269 -4.925 3.260 1.00 0.00 O ATOM 124 CB CYS A 8 1.244 -1.939 2.544 1.00 0.00 C ATOM 125 SG CYS A 8 1.398 -0.335 3.373 1.00 0.00 S ATOM 0 H CYS A 8 3.618 -2.904 2.571 1.00 0.00 H new ATOM 0 HA CYS A 8 1.318 -2.950 4.390 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.797 -1.917 1.605 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.199 -2.120 2.294 1.00 0.00 H new ATOM 130 N GLY A 9 2.156 -4.993 2.075 1.00 0.00 N ATOM 131 CA GLY A 9 1.875 -6.283 1.560 1.00 0.00 C ATOM 132 C GLY A 9 1.631 -6.214 0.096 1.00 0.00 C ATOM 133 O GLY A 9 1.933 -5.200 -0.539 1.00 0.00 O ATOM 0 H GLY A 9 3.035 -4.586 1.756 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.710 -6.953 1.765 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.001 -6.700 2.062 1.00 0.00 H new ATOM 137 N ALA A 10 1.086 -7.253 -0.438 1.00 0.00 N ATOM 138 CA ALA A 10 0.817 -7.332 -1.839 1.00 0.00 C ATOM 139 C ALA A 10 -0.531 -6.732 -2.169 1.00 0.00 C ATOM 140 O ALA A 10 -1.529 -7.001 -1.481 1.00 0.00 O ATOM 141 CB ALA A 10 0.877 -8.775 -2.300 1.00 0.00 C ATOM 0 H ALA A 10 0.810 -8.082 0.088 1.00 0.00 H new ATOM 0 HA ALA A 10 1.580 -6.758 -2.365 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.671 -8.824 -3.369 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.870 -9.179 -2.103 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.133 -9.361 -1.760 1.00 0.00 H new ATOM 147 N PHE A 11 -0.535 -5.893 -3.192 1.00 0.00 N ATOM 148 CA PHE A 11 -1.735 -5.275 -3.775 1.00 0.00 C ATOM 149 C PHE A 11 -2.410 -4.224 -2.881 1.00 0.00 C ATOM 150 O PHE A 11 -3.560 -3.847 -3.126 1.00 0.00 O ATOM 151 CB PHE A 11 -2.752 -6.325 -4.261 1.00 0.00 C ATOM 152 CG PHE A 11 -2.243 -7.220 -5.357 1.00 0.00 C ATOM 153 CD1 PHE A 11 -1.910 -8.539 -5.095 1.00 0.00 C ATOM 154 CD2 PHE A 11 -2.096 -6.739 -6.647 1.00 0.00 C ATOM 155 CE1 PHE A 11 -1.439 -9.361 -6.098 1.00 0.00 C ATOM 156 CE2 PHE A 11 -1.627 -7.557 -7.654 1.00 0.00 C ATOM 157 CZ PHE A 11 -1.298 -8.868 -7.378 1.00 0.00 C ATOM 0 H PHE A 11 0.324 -5.607 -3.663 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.364 -4.729 -4.642 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.052 -6.942 -3.414 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.646 -5.811 -4.614 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.020 -8.928 -4.094 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.351 -5.713 -6.867 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.182 -10.387 -5.881 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -1.518 -7.172 -8.657 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.930 -9.509 -8.165 1.00 0.00 H new ATOM 167 N LEU A 12 -1.718 -3.737 -1.878 1.00 0.00 N ATOM 168 CA LEU A 12 -2.252 -2.643 -1.080 1.00 0.00 C ATOM 169 C LEU A 12 -1.891 -1.338 -1.719 1.00 0.00 C ATOM 170 O LEU A 12 -0.801 -1.191 -2.270 1.00 0.00 O ATOM 171 CB LEU A 12 -1.767 -2.631 0.394 1.00 0.00 C ATOM 172 CG LEU A 12 -2.504 -3.523 1.413 1.00 0.00 C ATOM 173 CD1 LEU A 12 -4.000 -3.229 1.412 1.00 0.00 C ATOM 174 CD2 LEU A 12 -2.233 -4.995 1.173 1.00 0.00 C ATOM 0 H LEU A 12 -0.797 -4.070 -1.593 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.331 -2.793 -1.051 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.715 -2.918 0.400 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.819 -1.603 0.753 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.113 -3.282 2.401 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.497 -3.871 2.139 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.166 -2.185 1.677 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.408 -3.421 0.420 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.771 -5.589 1.912 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.570 -5.269 0.173 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.164 -5.187 1.261 1.00 0.00 H new ATOM 186 N PHE A 13 -2.791 -0.406 -1.662 1.00 0.00 N ATOM 187 CA PHE A 13 -2.530 0.894 -2.173 1.00 0.00 C ATOM 188 C PHE A 13 -2.078 1.717 -1.007 1.00 0.00 C ATOM 189 O PHE A 13 -2.818 1.913 -0.045 1.00 0.00 O ATOM 190 CB PHE A 13 -3.780 1.492 -2.829 1.00 0.00 C ATOM 191 CG PHE A 13 -3.549 2.824 -3.486 1.00 0.00 C ATOM 192 CD1 PHE A 13 -2.699 2.932 -4.573 1.00 0.00 C ATOM 193 CD2 PHE A 13 -4.187 3.961 -3.028 1.00 0.00 C ATOM 194 CE1 PHE A 13 -2.489 4.145 -5.188 1.00 0.00 C ATOM 195 CE2 PHE A 13 -3.979 5.184 -3.640 1.00 0.00 C ATOM 196 CZ PHE A 13 -3.129 5.275 -4.722 1.00 0.00 C ATOM 0 H PHE A 13 -3.721 -0.528 -1.261 1.00 0.00 H new ATOM 0 HA PHE A 13 -1.767 0.867 -2.951 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.157 0.792 -3.574 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.557 1.602 -2.073 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.194 2.052 -4.944 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.856 3.894 -2.183 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.823 4.212 -6.036 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.481 6.066 -3.271 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.965 6.228 -5.203 1.00 0.00 H new ATOM 206 N CYS A 14 -0.883 2.152 -1.046 1.00 0.00 N ATOM 207 CA CYS A 14 -0.357 2.848 0.069 1.00 0.00 C ATOM 208 C CYS A 14 -0.405 4.315 -0.198 1.00 0.00 C ATOM 209 O CYS A 14 0.073 4.787 -1.214 1.00 0.00 O ATOM 210 CB CYS A 14 1.060 2.420 0.314 1.00 0.00 C ATOM 211 SG CYS A 14 1.319 0.622 0.207 1.00 0.00 S ATOM 0 H CYS A 14 -0.245 2.042 -1.834 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.952 2.621 0.953 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.708 2.914 -0.410 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.367 2.763 1.302 1.00 0.00 H new ATOM 216 N ILE A 15 -0.990 5.023 0.695 1.00 0.00 N ATOM 217 CA ILE A 15 -1.113 6.420 0.574 1.00 0.00 C ATOM 218 C ILE A 15 -0.276 7.007 1.659 1.00 0.00 C ATOM 219 O ILE A 15 -0.604 6.884 2.846 1.00 0.00 O ATOM 220 CB ILE A 15 -2.571 6.905 0.728 1.00 0.00 C ATOM 221 CG1 ILE A 15 -3.505 6.118 -0.196 1.00 0.00 C ATOM 222 CG2 ILE A 15 -2.652 8.401 0.409 1.00 0.00 C ATOM 223 CD1 ILE A 15 -4.969 6.478 -0.050 1.00 0.00 C ATOM 0 H ILE A 15 -1.403 4.638 1.544 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.792 6.730 -0.420 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.889 6.737 1.757 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.202 6.286 -1.229 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.382 5.053 0.003 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.682 8.741 0.518 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.012 8.955 1.096 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.320 8.573 -0.615 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.562 5.876 -0.739 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.291 6.283 0.973 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.108 7.535 -0.279 1.00 0.00 H new ATOM 235 N GLU A 16 0.850 7.515 1.250 1.00 0.00 N ATOM 236 CA GLU A 16 1.830 8.169 2.089 1.00 0.00 C ATOM 237 C GLU A 16 2.457 7.202 3.090 1.00 0.00 C ATOM 238 O GLU A 16 2.962 7.598 4.134 1.00 0.00 O ATOM 239 CB GLU A 16 1.210 9.355 2.770 1.00 0.00 C ATOM 240 CG GLU A 16 0.666 10.395 1.808 1.00 0.00 C ATOM 241 CD GLU A 16 0.140 11.618 2.497 1.00 0.00 C ATOM 242 OE1 GLU A 16 0.583 12.727 2.166 1.00 0.00 O ATOM 243 OE2 GLU A 16 -0.723 11.499 3.393 1.00 0.00 O ATOM 0 H GLU A 16 1.131 7.486 0.270 1.00 0.00 H new ATOM 0 HA GLU A 16 2.643 8.523 1.456 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.401 9.011 3.415 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.954 9.823 3.414 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.455 10.687 1.115 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -0.132 9.949 1.214 1.00 0.00 H new ATOM 250 N GLY A 17 2.444 5.936 2.741 1.00 0.00 N ATOM 251 CA GLY A 17 3.037 4.920 3.583 1.00 0.00 C ATOM 252 C GLY A 17 2.004 4.165 4.378 1.00 0.00 C ATOM 253 O GLY A 17 2.312 3.174 5.027 1.00 0.00 O ATOM 0 H GLY A 17 2.029 5.584 1.878 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.599 4.221 2.964 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.749 5.386 4.265 1.00 0.00 H new ATOM 257 N ILE A 18 0.788 4.640 4.333 1.00 0.00 N ATOM 258 CA ILE A 18 -0.313 4.012 5.026 1.00 0.00 C ATOM 259 C ILE A 18 -0.994 3.026 4.084 1.00 0.00 C ATOM 260 O ILE A 18 -1.249 3.355 2.923 1.00 0.00 O ATOM 261 CB ILE A 18 -1.312 5.086 5.522 1.00 0.00 C ATOM 262 CG1 ILE A 18 -0.602 6.033 6.508 1.00 0.00 C ATOM 263 CG2 ILE A 18 -2.538 4.446 6.162 1.00 0.00 C ATOM 264 CD1 ILE A 18 -1.448 7.188 6.989 1.00 0.00 C ATOM 0 H ILE A 18 0.528 5.478 3.813 1.00 0.00 H new ATOM 0 HA ILE A 18 0.057 3.472 5.898 1.00 0.00 H new ATOM 0 HB ILE A 18 -1.661 5.663 4.666 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.273 5.456 7.372 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.293 6.430 6.030 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -3.221 5.226 6.500 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -3.042 3.814 5.431 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -2.229 3.840 7.014 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -0.868 7.802 7.678 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.756 7.793 6.136 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -2.331 6.804 7.500 1.00 0.00 H new ATOM 276 N CYS A 19 -1.277 1.839 4.571 1.00 0.00 N ATOM 277 CA CYS A 19 -1.835 0.785 3.748 1.00 0.00 C ATOM 278 C CYS A 19 -3.344 0.923 3.684 1.00 0.00 C ATOM 279 O CYS A 19 -4.046 0.820 4.708 1.00 0.00 O ATOM 280 CB CYS A 19 -1.455 -0.574 4.326 1.00 0.00 C ATOM 281 SG CYS A 19 0.239 -0.605 5.001 1.00 0.00 S ATOM 0 H CYS A 19 -1.128 1.576 5.545 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.433 0.866 2.738 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.160 -0.839 5.114 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.546 -1.333 3.549 1.00 0.00 H new ATOM 286 N VAL A 20 -3.836 1.197 2.511 1.00 0.00 N ATOM 287 CA VAL A 20 -5.245 1.378 2.275 1.00 0.00 C ATOM 288 C VAL A 20 -5.676 0.369 1.192 1.00 0.00 C ATOM 289 O VAL A 20 -4.862 0.011 0.331 1.00 0.00 O ATOM 290 CB VAL A 20 -5.512 2.856 1.792 1.00 0.00 C ATOM 291 CG1 VAL A 20 -6.988 3.140 1.571 1.00 0.00 C ATOM 292 CG2 VAL A 20 -4.933 3.862 2.784 1.00 0.00 C ATOM 0 H VAL A 20 -3.262 1.304 1.675 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.817 1.209 3.187 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.010 2.964 0.831 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -7.115 4.171 1.240 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.379 2.464 0.811 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.531 2.990 2.504 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.128 4.875 2.431 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.399 3.721 3.759 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.857 3.709 2.871 1.00 0.00 H new ATOM 302 N PRO A 21 -6.906 -0.189 1.265 1.00 0.00 N ATOM 303 CA PRO A 21 -7.425 -1.073 0.215 1.00 0.00 C ATOM 304 C PRO A 21 -7.398 -0.385 -1.159 1.00 0.00 C ATOM 305 O PRO A 21 -7.778 0.795 -1.292 1.00 0.00 O ATOM 306 CB PRO A 21 -8.877 -1.354 0.648 1.00 0.00 C ATOM 307 CG PRO A 21 -9.173 -0.343 1.706 1.00 0.00 C ATOM 308 CD PRO A 21 -7.864 -0.055 2.375 1.00 0.00 C ATOM 0 HA PRO A 21 -6.829 -1.979 0.108 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.564 -1.257 -0.192 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -8.984 -2.369 1.032 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -9.598 0.563 1.273 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -9.901 -0.727 2.421 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.842 0.943 2.812 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.655 -0.760 3.179 1.00 0.00 H new