USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 235 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 4 LYS NZ :NH3+ -161:sc= -0.0508 (180deg=-0.467) USER MOD Single : A 10 SER OG : rot 180:sc= -0.0138 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.075) USER MOD Single : A 22 TYR OH : rot 165:sc= 0 USER MOD Single : A 25 MET CE :methyl -114:sc=-0.00927 (180deg=-0.142) USER MOD Single : A 30 HIS : no HD1:sc= -3.45! C(o=-3.4!,f=-3.9!) USER MOD Single : A 32 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.123) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 2 -8.840 1.564 5.286 1.00 0.00 N ATOM 13 CA CYS A 2 -7.840 1.605 4.224 1.00 0.00 C ATOM 14 C CYS A 2 -6.477 1.173 4.748 1.00 0.00 C ATOM 15 O CYS A 2 -6.233 1.173 5.955 1.00 0.00 O ATOM 16 CB CYS A 2 -7.746 3.017 3.641 1.00 0.00 C ATOM 17 SG CYS A 2 -6.152 3.237 2.835 1.00 0.00 S ATOM 0 HA CYS A 2 -8.148 0.912 3.441 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.552 3.179 2.925 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.869 3.756 4.432 1.00 0.00 H new ATOM 22 N ALA A 3 -5.590 0.808 3.829 1.00 0.00 N ATOM 23 CA ALA A 3 -4.253 0.378 4.207 1.00 0.00 C ATOM 24 C ALA A 3 -3.264 1.538 4.087 1.00 0.00 C ATOM 25 O ALA A 3 -3.014 2.044 2.994 1.00 0.00 O ATOM 26 CB ALA A 3 -3.815 -0.776 3.303 1.00 0.00 C ATOM 0 H ALA A 3 -5.772 0.802 2.825 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.268 0.043 5.244 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.813 -1.099 3.585 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.510 -1.609 3.414 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.810 -0.443 2.265 1.00 0.00 H new ATOM 32 N LYS A 4 -2.708 1.947 5.225 1.00 0.00 N ATOM 33 CA LYS A 4 -1.743 3.045 5.263 1.00 0.00 C ATOM 34 C LYS A 4 -0.344 2.530 4.924 1.00 0.00 C ATOM 35 O LYS A 4 -0.182 1.375 4.547 1.00 0.00 O ATOM 36 CB LYS A 4 -1.720 3.678 6.656 1.00 0.00 C ATOM 37 CG LYS A 4 -3.099 4.249 6.989 1.00 0.00 C ATOM 38 CD LYS A 4 -3.063 4.880 8.383 1.00 0.00 C ATOM 39 CE LYS A 4 -4.456 5.398 8.747 1.00 0.00 C ATOM 40 NZ LYS A 4 -4.854 6.466 7.788 1.00 0.00 N ATOM 0 H LYS A 4 -2.909 1.534 6.136 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.043 3.792 4.528 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.436 2.933 7.399 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.970 4.468 6.694 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.385 4.995 6.247 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.850 3.460 6.954 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.734 4.145 9.118 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.343 5.698 8.405 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.178 4.582 8.719 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.456 5.789 9.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.623 7.033 8.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.037 7.080 7.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.180 6.032 6.901 1.00 0.00 H new ATOM 54 N GLU A 5 0.663 3.384 5.060 1.00 0.00 N ATOM 55 CA GLU A 5 2.031 2.976 4.764 1.00 0.00 C ATOM 56 C GLU A 5 2.401 1.708 5.531 1.00 0.00 C ATOM 57 O GLU A 5 2.199 1.620 6.743 1.00 0.00 O ATOM 58 CB GLU A 5 2.998 4.102 5.135 1.00 0.00 C ATOM 59 CG GLU A 5 4.437 3.688 4.807 1.00 0.00 C ATOM 60 CD GLU A 5 5.385 4.857 5.052 1.00 0.00 C ATOM 61 OE1 GLU A 5 4.910 5.910 5.443 1.00 0.00 O ATOM 62 OE2 GLU A 5 6.576 4.684 4.845 1.00 0.00 O ATOM 0 H GLU A 5 0.561 4.351 5.369 1.00 0.00 H new ATOM 0 HA GLU A 5 2.103 2.767 3.697 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.739 5.009 4.589 1.00 0.00 H new ATOM 0 HB3 GLU A 5 2.910 4.332 6.197 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.729 2.837 5.423 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.504 3.367 3.768 1.00 0.00 H new ATOM 69 N GLY A 6 2.954 0.736 4.811 1.00 0.00 N ATOM 70 CA GLY A 6 3.369 -0.526 5.414 1.00 0.00 C ATOM 71 C GLY A 6 2.171 -1.396 5.787 1.00 0.00 C ATOM 72 O GLY A 6 2.292 -2.290 6.626 1.00 0.00 O ATOM 0 H GLY A 6 3.125 0.799 3.807 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.010 -1.068 4.718 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.964 -0.325 6.305 1.00 0.00 H new ATOM 76 N GLU A 7 1.023 -1.136 5.168 1.00 0.00 N ATOM 77 CA GLU A 7 -0.178 -1.917 5.457 1.00 0.00 C ATOM 78 C GLU A 7 -0.513 -2.809 4.272 1.00 0.00 C ATOM 79 O GLU A 7 -0.196 -2.483 3.130 1.00 0.00 O ATOM 80 CB GLU A 7 -1.358 -0.996 5.760 1.00 0.00 C ATOM 81 CG GLU A 7 -0.998 -0.088 6.938 1.00 0.00 C ATOM 82 CD GLU A 7 -0.802 -0.922 8.200 1.00 0.00 C ATOM 83 OE1 GLU A 7 -1.307 -2.032 8.238 1.00 0.00 O ATOM 84 OE2 GLU A 7 -0.150 -0.439 9.110 1.00 0.00 O ATOM 0 H GLU A 7 0.898 -0.401 4.472 1.00 0.00 H new ATOM 0 HA GLU A 7 0.015 -2.537 6.333 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.600 -0.395 4.883 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.243 -1.586 5.997 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.087 0.467 6.714 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.788 0.646 7.097 1.00 0.00 H new ATOM 91 N VAL A 8 -1.138 -3.944 4.551 1.00 0.00 N ATOM 92 CA VAL A 8 -1.487 -4.885 3.497 1.00 0.00 C ATOM 93 C VAL A 8 -2.407 -4.234 2.468 1.00 0.00 C ATOM 94 O VAL A 8 -3.419 -3.631 2.824 1.00 0.00 O ATOM 95 CB VAL A 8 -2.180 -6.105 4.102 1.00 0.00 C ATOM 96 CG1 VAL A 8 -2.664 -7.028 2.984 1.00 0.00 C ATOM 97 CG2 VAL A 8 -1.196 -6.860 4.998 1.00 0.00 C ATOM 0 H VAL A 8 -1.412 -4.234 5.490 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.569 -5.194 2.996 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.034 -5.778 4.695 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.158 -7.897 3.418 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.368 -6.491 2.348 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.812 -7.355 2.388 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.691 -7.730 5.429 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.341 -7.185 4.406 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.855 -6.203 5.798 1.00 0.00 H new ATOM 107 N CYS A 9 -2.045 -4.359 1.190 1.00 0.00 N ATOM 108 CA CYS A 9 -2.848 -3.774 0.118 1.00 0.00 C ATOM 109 C CYS A 9 -3.073 -4.789 -0.995 1.00 0.00 C ATOM 110 O CYS A 9 -3.008 -6.000 -0.770 1.00 0.00 O ATOM 111 CB CYS A 9 -2.155 -2.532 -0.449 1.00 0.00 C ATOM 112 SG CYS A 9 -0.626 -3.014 -1.292 1.00 0.00 S ATOM 0 H CYS A 9 -1.211 -4.854 0.876 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.813 -3.485 0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.819 -2.020 -1.145 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.932 -1.830 0.354 1.00 0.00 H new ATOM 117 N SER A 10 -3.353 -4.288 -2.191 1.00 0.00 N ATOM 118 CA SER A 10 -3.594 -5.152 -3.339 1.00 0.00 C ATOM 119 C SER A 10 -4.845 -5.998 -3.124 1.00 0.00 C ATOM 120 O SER A 10 -5.925 -5.466 -2.854 1.00 0.00 O ATOM 121 CB SER A 10 -2.389 -6.063 -3.583 1.00 0.00 C ATOM 122 OG SER A 10 -2.494 -6.640 -4.878 1.00 0.00 O ATOM 0 H SER A 10 -3.419 -3.290 -2.391 1.00 0.00 H new ATOM 0 HA SER A 10 -3.745 -4.519 -4.213 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.464 -5.493 -3.500 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.350 -6.845 -2.825 1.00 0.00 H new ATOM 0 HG SER A 10 -1.723 -7.223 -5.040 1.00 0.00 H new ATOM 128 N TRP A 11 -4.692 -7.311 -3.250 1.00 0.00 N ATOM 129 CA TRP A 11 -5.819 -8.220 -3.083 1.00 0.00 C ATOM 130 C TRP A 11 -6.491 -8.001 -1.734 1.00 0.00 C ATOM 131 O TRP A 11 -7.702 -8.169 -1.603 1.00 0.00 O ATOM 132 CB TRP A 11 -5.338 -9.671 -3.171 1.00 0.00 C ATOM 133 CG TRP A 11 -4.560 -10.012 -1.939 1.00 0.00 C ATOM 134 CD1 TRP A 11 -3.226 -9.837 -1.778 1.00 0.00 C ATOM 135 CD2 TRP A 11 -5.048 -10.588 -0.695 1.00 0.00 C ATOM 136 NE1 TRP A 11 -2.869 -10.268 -0.513 1.00 0.00 N ATOM 137 CE2 TRP A 11 -3.957 -10.742 0.192 1.00 0.00 C ATOM 138 CE3 TRP A 11 -6.322 -10.989 -0.258 1.00 0.00 C ATOM 139 CZ2 TRP A 11 -4.126 -11.272 1.471 1.00 0.00 C ATOM 140 CZ3 TRP A 11 -6.496 -11.525 1.029 1.00 0.00 C ATOM 141 CH2 TRP A 11 -5.399 -11.667 1.891 1.00 0.00 C ATOM 0 H TRP A 11 -3.806 -7.767 -3.466 1.00 0.00 H new ATOM 0 HA TRP A 11 -6.538 -8.020 -3.877 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -6.190 -10.343 -3.274 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.717 -9.807 -4.056 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.552 -9.428 -2.516 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.918 -10.239 -0.146 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -7.172 -10.885 -0.915 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.279 -11.376 2.132 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -7.479 -11.829 1.356 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -5.538 -12.081 2.879 1.00 0.00 H new ATOM 152 N GLY A 12 -5.700 -7.629 -0.734 1.00 0.00 N ATOM 153 CA GLY A 12 -6.246 -7.398 0.594 1.00 0.00 C ATOM 154 C GLY A 12 -7.264 -6.261 0.585 1.00 0.00 C ATOM 155 O GLY A 12 -8.334 -6.379 1.183 1.00 0.00 O ATOM 0 H GLY A 12 -4.694 -7.483 -0.817 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.719 -8.310 0.959 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.438 -7.160 1.285 1.00 0.00 H new ATOM 159 N LYS A 13 -6.928 -5.170 -0.108 1.00 0.00 N ATOM 160 CA LYS A 13 -7.825 -4.014 -0.194 1.00 0.00 C ATOM 161 C LYS A 13 -7.198 -2.923 -1.069 1.00 0.00 C ATOM 162 O LYS A 13 -6.580 -3.217 -2.092 1.00 0.00 O ATOM 163 CB LYS A 13 -8.109 -3.443 1.208 1.00 0.00 C ATOM 164 CG LYS A 13 -9.494 -2.782 1.222 1.00 0.00 C ATOM 165 CD LYS A 13 -9.793 -2.261 2.629 1.00 0.00 C ATOM 166 CE LYS A 13 -11.195 -1.648 2.661 1.00 0.00 C ATOM 167 NZ LYS A 13 -11.490 -1.154 4.036 1.00 0.00 N ATOM 0 H LYS A 13 -6.049 -5.062 -0.614 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.763 -4.344 -0.640 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.067 -4.239 1.952 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.344 -2.715 1.477 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.525 -1.962 0.504 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.255 -3.501 0.919 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.724 -3.074 3.351 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.052 -1.515 2.917 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.261 -0.828 1.946 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.935 -2.391 2.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.443 -0.737 4.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.443 -1.947 4.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.790 -0.432 4.303 1.00 0.00 H new ATOM 181 N LYS A 14 -7.355 -1.664 -0.655 1.00 0.00 N ATOM 182 CA LYS A 14 -6.804 -0.540 -1.392 1.00 0.00 C ATOM 183 C LYS A 14 -5.990 0.343 -0.459 1.00 0.00 C ATOM 184 O LYS A 14 -6.376 0.585 0.685 1.00 0.00 O ATOM 185 CB LYS A 14 -7.940 0.268 -2.016 1.00 0.00 C ATOM 186 CG LYS A 14 -8.661 -0.596 -3.056 1.00 0.00 C ATOM 187 CD LYS A 14 -9.990 0.052 -3.469 1.00 0.00 C ATOM 188 CE LYS A 14 -9.736 1.356 -4.227 1.00 0.00 C ATOM 189 NZ LYS A 14 -11.025 1.857 -4.782 1.00 0.00 N ATOM 0 H LYS A 14 -7.862 -1.403 0.191 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.152 -0.913 -2.182 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.640 0.590 -1.245 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.546 1.170 -2.485 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.026 -0.726 -3.932 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.846 -1.589 -2.646 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.558 -0.636 -4.096 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.595 0.250 -2.584 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.300 2.100 -3.560 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.020 1.190 -5.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.859 2.744 -5.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.423 1.148 -5.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.694 2.029 -4.005 1.00 0.00 H new ATOM 203 N CYS A 15 -4.860 0.813 -0.959 1.00 0.00 N ATOM 204 CA CYS A 15 -3.985 1.666 -0.173 1.00 0.00 C ATOM 205 C CYS A 15 -4.536 3.090 -0.153 1.00 0.00 C ATOM 206 O CYS A 15 -5.170 3.530 -1.112 1.00 0.00 O ATOM 207 CB CYS A 15 -2.585 1.651 -0.780 1.00 0.00 C ATOM 208 SG CYS A 15 -1.378 2.217 0.445 1.00 0.00 S ATOM 0 H CYS A 15 -4.527 0.619 -1.904 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.935 1.295 0.851 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.334 0.644 -1.113 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.553 2.294 -1.659 1.00 0.00 H new ATOM 213 N CYS A 16 -4.319 3.796 0.952 1.00 0.00 N ATOM 214 CA CYS A 16 -4.828 5.155 1.086 1.00 0.00 C ATOM 215 C CYS A 16 -4.273 6.054 -0.013 1.00 0.00 C ATOM 216 O CYS A 16 -5.000 6.870 -0.582 1.00 0.00 O ATOM 217 CB CYS A 16 -4.428 5.708 2.456 1.00 0.00 C ATOM 218 SG CYS A 16 -5.361 4.855 3.752 1.00 0.00 S ATOM 0 H CYS A 16 -3.799 3.453 1.760 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.914 5.134 0.994 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.358 5.573 2.615 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.624 6.779 2.498 1.00 0.00 H new ATOM 223 N ASP A 17 -2.993 5.892 -0.314 1.00 0.00 N ATOM 224 CA ASP A 17 -2.354 6.687 -1.358 1.00 0.00 C ATOM 225 C ASP A 17 -1.629 5.781 -2.350 1.00 0.00 C ATOM 226 O ASP A 17 -0.495 5.370 -2.121 1.00 0.00 O ATOM 227 CB ASP A 17 -1.368 7.674 -0.728 1.00 0.00 C ATOM 228 CG ASP A 17 -2.117 8.847 -0.103 1.00 0.00 C ATOM 229 OD1 ASP A 17 -3.308 8.965 -0.339 1.00 0.00 O ATOM 230 OD2 ASP A 17 -1.484 9.616 0.605 1.00 0.00 O ATOM 0 H ASP A 17 -2.377 5.221 0.146 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.122 7.243 -1.896 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.772 7.168 0.032 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.675 8.039 -1.486 1.00 0.00 H new ATOM 235 N LEU A 18 -2.297 5.477 -3.453 1.00 0.00 N ATOM 236 CA LEU A 18 -1.717 4.613 -4.477 1.00 0.00 C ATOM 237 C LEU A 18 -0.808 5.417 -5.406 1.00 0.00 C ATOM 238 O LEU A 18 -0.131 4.851 -6.266 1.00 0.00 O ATOM 239 CB LEU A 18 -2.844 3.951 -5.281 1.00 0.00 C ATOM 240 CG LEU A 18 -3.600 2.941 -4.397 1.00 0.00 C ATOM 241 CD1 LEU A 18 -4.982 2.673 -4.998 1.00 0.00 C ATOM 242 CD2 LEU A 18 -2.839 1.608 -4.331 1.00 0.00 C ATOM 0 H LEU A 18 -3.237 5.813 -3.664 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.115 3.843 -3.994 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.533 4.711 -5.650 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.431 3.445 -6.153 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.690 3.361 -3.395 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.518 1.958 -4.373 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.544 3.605 -5.047 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.869 2.264 -6.002 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.388 0.907 -3.702 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.741 1.195 -5.335 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.848 1.775 -3.909 1.00 0.00 H new ATOM 254 N ASP A 19 -0.799 6.735 -5.226 1.00 0.00 N ATOM 255 CA ASP A 19 0.034 7.604 -6.053 1.00 0.00 C ATOM 256 C ASP A 19 1.405 7.819 -5.413 1.00 0.00 C ATOM 257 O ASP A 19 2.399 8.020 -6.110 1.00 0.00 O ATOM 258 CB ASP A 19 -0.657 8.957 -6.238 1.00 0.00 C ATOM 259 CG ASP A 19 -1.904 8.789 -7.101 1.00 0.00 C ATOM 260 OD1 ASP A 19 -2.027 7.751 -7.732 1.00 0.00 O ATOM 261 OD2 ASP A 19 -2.717 9.698 -7.113 1.00 0.00 O ATOM 0 H ASP A 19 -1.354 7.222 -4.522 1.00 0.00 H new ATOM 0 HA ASP A 19 0.174 7.123 -7.021 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -0.929 9.372 -5.268 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.028 9.664 -6.707 1.00 0.00 H new ATOM 266 N ASN A 20 1.450 7.779 -4.083 1.00 0.00 N ATOM 267 CA ASN A 20 2.704 7.976 -3.363 1.00 0.00 C ATOM 268 C ASN A 20 3.271 6.646 -2.876 1.00 0.00 C ATOM 269 O ASN A 20 4.439 6.564 -2.497 1.00 0.00 O ATOM 270 CB ASN A 20 2.479 8.900 -2.165 1.00 0.00 C ATOM 271 CG ASN A 20 1.994 10.259 -2.637 1.00 0.00 C ATOM 272 OD1 ASN A 20 2.617 10.883 -3.495 1.00 0.00 O ATOM 273 ND2 ASN A 20 0.900 10.750 -2.128 1.00 0.00 N ATOM 0 H ASN A 20 0.639 7.613 -3.487 1.00 0.00 H new ATOM 0 HA ASN A 20 3.419 8.430 -4.049 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.747 8.459 -1.488 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.406 9.011 -1.603 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.555 11.657 -2.440 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.389 10.227 -1.417 1.00 0.00 H new ATOM 280 N PHE A 21 2.436 5.612 -2.880 1.00 0.00 N ATOM 281 CA PHE A 21 2.863 4.293 -2.426 1.00 0.00 C ATOM 282 C PHE A 21 2.515 3.236 -3.469 1.00 0.00 C ATOM 283 O PHE A 21 1.690 3.476 -4.351 1.00 0.00 O ATOM 284 CB PHE A 21 2.179 3.950 -1.106 1.00 0.00 C ATOM 285 CG PHE A 21 2.512 4.997 -0.068 1.00 0.00 C ATOM 286 CD1 PHE A 21 1.864 6.232 -0.100 1.00 0.00 C ATOM 287 CD2 PHE A 21 3.432 4.723 0.953 1.00 0.00 C ATOM 288 CE1 PHE A 21 2.130 7.195 0.879 1.00 0.00 C ATOM 289 CE2 PHE A 21 3.702 5.685 1.928 1.00 0.00 C ATOM 290 CZ PHE A 21 3.051 6.919 1.894 1.00 0.00 C ATOM 0 H PHE A 21 1.466 5.661 -3.190 1.00 0.00 H new ATOM 0 HA PHE A 21 3.943 4.308 -2.281 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.100 3.897 -1.249 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.504 2.968 -0.762 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.153 6.446 -0.885 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.933 3.767 0.986 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.625 8.149 0.851 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.416 5.474 2.710 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.259 7.660 2.651 1.00 0.00 H new ATOM 300 N TYR A 22 3.152 2.074 -3.368 1.00 0.00 N ATOM 301 CA TYR A 22 2.903 0.996 -4.320 1.00 0.00 C ATOM 302 C TYR A 22 2.703 -0.329 -3.596 1.00 0.00 C ATOM 303 O TYR A 22 3.091 -0.480 -2.439 1.00 0.00 O ATOM 304 CB TYR A 22 4.086 0.859 -5.278 1.00 0.00 C ATOM 305 CG TYR A 22 5.269 0.282 -4.565 1.00 0.00 C ATOM 306 CD1 TYR A 22 5.447 -1.103 -4.491 1.00 0.00 C ATOM 307 CD2 TYR A 22 6.228 1.138 -4.037 1.00 0.00 C ATOM 308 CE1 TYR A 22 6.579 -1.619 -3.887 1.00 0.00 C ATOM 309 CE2 TYR A 22 7.359 0.619 -3.421 1.00 0.00 C ATOM 310 CZ TYR A 22 7.541 -0.766 -3.345 1.00 0.00 C ATOM 311 OH TYR A 22 8.667 -1.287 -2.740 1.00 0.00 O ATOM 0 H TYR A 22 3.837 1.855 -2.645 1.00 0.00 H new ATOM 0 HA TYR A 22 1.999 1.242 -4.877 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.811 0.219 -6.117 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.342 1.834 -5.692 1.00 0.00 H new ATOM 0 HD1 TYR A 22 4.703 -1.768 -4.904 1.00 0.00 H new ATOM 0 HD2 TYR A 22 6.094 2.207 -4.106 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.719 -2.689 -3.835 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.098 1.285 -3.000 1.00 0.00 H new ATOM 0 HH TYR A 22 9.338 -0.580 -2.634 1.00 0.00 H new ATOM 321 N CYS A 23 2.109 -1.288 -4.296 1.00 0.00 N ATOM 322 CA CYS A 23 1.869 -2.606 -3.731 1.00 0.00 C ATOM 323 C CYS A 23 2.905 -3.615 -4.253 1.00 0.00 C ATOM 324 O CYS A 23 2.846 -4.014 -5.416 1.00 0.00 O ATOM 325 CB CYS A 23 0.469 -3.081 -4.108 1.00 0.00 C ATOM 326 SG CYS A 23 -0.759 -2.177 -3.130 1.00 0.00 S ATOM 0 H CYS A 23 1.785 -1.175 -5.257 1.00 0.00 H new ATOM 0 HA CYS A 23 1.957 -2.538 -2.647 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.293 -2.920 -5.172 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.376 -4.152 -3.928 1.00 0.00 H new ATOM 331 N PRO A 24 3.834 -4.047 -3.430 1.00 0.00 N ATOM 332 CA PRO A 24 4.875 -5.042 -3.844 1.00 0.00 C ATOM 333 C PRO A 24 4.272 -6.291 -4.476 1.00 0.00 C ATOM 334 O PRO A 24 3.144 -6.665 -4.179 1.00 0.00 O ATOM 335 CB PRO A 24 5.562 -5.403 -2.528 1.00 0.00 C ATOM 336 CG PRO A 24 5.376 -4.217 -1.660 1.00 0.00 C ATOM 337 CD PRO A 24 4.023 -3.635 -2.027 1.00 0.00 C ATOM 0 HA PRO A 24 5.545 -4.632 -4.600 1.00 0.00 H new ATOM 0 HB2 PRO A 24 5.117 -6.292 -2.082 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.620 -5.618 -2.681 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.408 -4.496 -0.607 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.170 -3.488 -1.821 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.232 -4.024 -1.385 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.012 -2.550 -1.923 1.00 0.00 H new ATOM 345 N MET A 25 5.038 -6.921 -5.357 1.00 0.00 N ATOM 346 CA MET A 25 4.577 -8.128 -6.037 1.00 0.00 C ATOM 347 C MET A 25 4.881 -9.374 -5.204 1.00 0.00 C ATOM 348 O MET A 25 5.261 -10.412 -5.744 1.00 0.00 O ATOM 349 CB MET A 25 5.246 -8.247 -7.409 1.00 0.00 C ATOM 350 CG MET A 25 6.768 -8.300 -7.241 1.00 0.00 C ATOM 351 SD MET A 25 7.561 -8.395 -8.869 1.00 0.00 S ATOM 352 CE MET A 25 7.304 -10.164 -9.165 1.00 0.00 C ATOM 0 H MET A 25 5.977 -6.620 -5.618 1.00 0.00 H new ATOM 0 HA MET A 25 3.497 -8.053 -6.167 1.00 0.00 H new ATOM 0 HB2 MET A 25 4.896 -9.145 -7.918 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.969 -7.398 -8.034 1.00 0.00 H new ATOM 0 HG2 MET A 25 7.116 -7.415 -6.708 1.00 0.00 H new ATOM 0 HG3 MET A 25 7.047 -9.165 -6.639 1.00 0.00 H new ATOM 0 HE1 MET A 25 8.267 -10.674 -9.182 1.00 0.00 H new ATOM 0 HE2 MET A 25 6.687 -10.580 -8.369 1.00 0.00 H new ATOM 0 HE3 MET A 25 6.803 -10.304 -10.123 1.00 0.00 H new ATOM 362 N GLU A 26 4.708 -9.265 -3.888 1.00 0.00 N ATOM 363 CA GLU A 26 4.962 -10.382 -2.995 1.00 0.00 C ATOM 364 C GLU A 26 3.651 -11.024 -2.561 1.00 0.00 C ATOM 365 O GLU A 26 2.573 -10.613 -2.984 1.00 0.00 O ATOM 366 CB GLU A 26 5.741 -9.906 -1.766 1.00 0.00 C ATOM 367 CG GLU A 26 7.161 -9.521 -2.190 1.00 0.00 C ATOM 368 CD GLU A 26 7.917 -8.919 -1.009 1.00 0.00 C ATOM 369 OE1 GLU A 26 7.283 -8.644 -0.003 1.00 0.00 O ATOM 370 OE2 GLU A 26 9.117 -8.745 -1.129 1.00 0.00 O ATOM 0 H GLU A 26 4.393 -8.414 -3.422 1.00 0.00 H new ATOM 0 HA GLU A 26 5.556 -11.124 -3.528 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.240 -9.052 -1.311 1.00 0.00 H new ATOM 0 HB3 GLU A 26 5.774 -10.694 -1.014 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.689 -10.400 -2.560 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.122 -8.804 -3.010 1.00 0.00 H new ATOM 377 N PHE A 27 3.761 -12.039 -1.720 1.00 0.00 N ATOM 378 CA PHE A 27 2.586 -12.752 -1.230 1.00 0.00 C ATOM 379 C PHE A 27 1.659 -11.795 -0.484 1.00 0.00 C ATOM 380 O PHE A 27 0.447 -11.793 -0.701 1.00 0.00 O ATOM 381 CB PHE A 27 3.014 -13.894 -0.302 1.00 0.00 C ATOM 382 CG PHE A 27 1.798 -14.682 0.125 1.00 0.00 C ATOM 383 CD1 PHE A 27 1.125 -15.478 -0.808 1.00 0.00 C ATOM 384 CD2 PHE A 27 1.349 -14.622 1.449 1.00 0.00 C ATOM 385 CE1 PHE A 27 0.000 -16.214 -0.418 1.00 0.00 C ATOM 386 CE2 PHE A 27 0.221 -15.358 1.840 1.00 0.00 C ATOM 387 CZ PHE A 27 -0.452 -16.154 0.906 1.00 0.00 C ATOM 0 H PHE A 27 4.649 -12.390 -1.361 1.00 0.00 H new ATOM 0 HA PHE A 27 2.049 -13.168 -2.082 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.721 -14.546 -0.814 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.526 -13.493 0.573 1.00 0.00 H new ATOM 0 HD1 PHE A 27 1.473 -15.525 -1.829 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.871 -14.009 2.169 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.520 -16.828 -1.138 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -0.128 -15.311 2.861 1.00 0.00 H new ATOM 0 HZ PHE A 27 -1.320 -16.722 1.206 1.00 0.00 H new ATOM 397 N ILE A 28 2.246 -10.977 0.386 1.00 0.00 N ATOM 398 CA ILE A 28 1.483 -10.001 1.159 1.00 0.00 C ATOM 399 C ILE A 28 2.041 -8.596 0.931 1.00 0.00 C ATOM 400 O ILE A 28 2.839 -8.100 1.724 1.00 0.00 O ATOM 401 CB ILE A 28 1.541 -10.348 2.647 1.00 0.00 C ATOM 402 CG1 ILE A 28 2.894 -10.992 2.967 1.00 0.00 C ATOM 403 CG2 ILE A 28 0.408 -11.318 2.983 1.00 0.00 C ATOM 404 CD1 ILE A 28 3.050 -11.145 4.482 1.00 0.00 C ATOM 0 H ILE A 28 3.249 -10.971 0.573 1.00 0.00 H new ATOM 0 HA ILE A 28 0.445 -10.028 0.828 1.00 0.00 H new ATOM 0 HB ILE A 28 1.427 -9.442 3.243 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.966 -11.967 2.484 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.702 -10.379 2.569 1.00 0.00 H new ATOM 0 HG21 ILE A 28 0.446 -11.568 4.043 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -0.550 -10.852 2.754 1.00 0.00 H new ATOM 0 HG23 ILE A 28 0.520 -12.227 2.392 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.014 -11.603 4.704 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.997 -10.164 4.954 1.00 0.00 H new ATOM 0 HD13 ILE A 28 2.250 -11.777 4.868 1.00 0.00 H new ATOM 416 N PRO A 29 1.647 -7.957 -0.143 1.00 0.00 N ATOM 417 CA PRO A 29 2.129 -6.586 -0.492 1.00 0.00 C ATOM 418 C PRO A 29 1.839 -5.583 0.607 1.00 0.00 C ATOM 419 O PRO A 29 0.762 -5.607 1.196 1.00 0.00 O ATOM 420 CB PRO A 29 1.306 -6.211 -1.724 1.00 0.00 C ATOM 421 CG PRO A 29 0.864 -7.503 -2.315 1.00 0.00 C ATOM 422 CD PRO A 29 0.694 -8.465 -1.146 1.00 0.00 C ATOM 0 HA PRO A 29 3.208 -6.575 -0.648 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.452 -5.591 -1.452 1.00 0.00 H new ATOM 0 HB3 PRO A 29 1.902 -5.638 -2.434 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.072 -7.382 -2.860 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.600 -7.879 -3.025 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.328 -8.460 -0.767 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.923 -9.491 -1.434 1.00 0.00 H new ATOM 430 N HIS A 30 2.784 -4.684 0.850 1.00 0.00 N ATOM 431 CA HIS A 30 2.584 -3.648 1.859 1.00 0.00 C ATOM 432 C HIS A 30 2.846 -2.275 1.263 1.00 0.00 C ATOM 433 O HIS A 30 3.841 -2.067 0.566 1.00 0.00 O ATOM 434 CB HIS A 30 3.486 -3.878 3.073 1.00 0.00 C ATOM 435 CG HIS A 30 3.091 -5.158 3.751 1.00 0.00 C ATOM 436 ND1 HIS A 30 3.662 -6.379 3.431 1.00 0.00 N ATOM 437 CD2 HIS A 30 2.171 -5.418 4.734 1.00 0.00 C ATOM 438 CE1 HIS A 30 3.085 -7.313 4.211 1.00 0.00 C ATOM 439 NE2 HIS A 30 2.167 -6.780 5.024 1.00 0.00 N ATOM 0 H HIS A 30 3.684 -4.649 0.371 1.00 0.00 H new ATOM 0 HA HIS A 30 1.548 -3.698 2.193 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.529 -3.926 2.761 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.399 -3.043 3.768 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.545 -4.679 5.211 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.333 -8.364 4.183 1.00 0.00 H new ATOM 0 HE2 HIS A 30 1.588 -7.266 5.709 1.00 0.00 H new ATOM 447 N CYS A 31 1.944 -1.340 1.536 1.00 0.00 N ATOM 448 CA CYS A 31 2.092 0.011 1.012 1.00 0.00 C ATOM 449 C CYS A 31 3.509 0.508 1.277 1.00 0.00 C ATOM 450 O CYS A 31 3.956 0.545 2.421 1.00 0.00 O ATOM 451 CB CYS A 31 1.087 0.945 1.688 1.00 0.00 C ATOM 452 SG CYS A 31 -0.595 0.504 1.179 1.00 0.00 S ATOM 0 H CYS A 31 1.114 -1.489 2.109 1.00 0.00 H new ATOM 0 HA CYS A 31 1.904 0.001 -0.062 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.180 0.872 2.772 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.299 1.980 1.419 1.00 0.00 H new ATOM 457 N LYS A 32 4.208 0.877 0.211 1.00 0.00 N ATOM 458 CA LYS A 32 5.580 1.358 0.337 1.00 0.00 C ATOM 459 C LYS A 32 5.774 2.631 -0.468 1.00 0.00 C ATOM 460 O LYS A 32 5.438 2.684 -1.648 1.00 0.00 O ATOM 461 CB LYS A 32 6.546 0.280 -0.159 1.00 0.00 C ATOM 462 CG LYS A 32 8.000 0.776 -0.089 1.00 0.00 C ATOM 463 CD LYS A 32 8.365 1.133 1.355 1.00 0.00 C ATOM 464 CE LYS A 32 9.886 1.076 1.530 1.00 0.00 C ATOM 465 NZ LYS A 32 10.533 2.063 0.620 1.00 0.00 N ATOM 0 H LYS A 32 3.852 0.853 -0.744 1.00 0.00 H new ATOM 0 HA LYS A 32 5.782 1.576 1.386 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.435 -0.620 0.445 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.299 0.008 -1.185 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.674 0.005 -0.463 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.126 1.648 -0.731 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.998 2.130 1.598 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.883 0.440 2.045 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.151 1.293 2.565 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.250 0.072 1.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.516 2.221 0.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.524 1.696 -0.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.011 2.962 0.656 1.00 0.00 H new ATOM 479 N LYS A 33 6.313 3.656 0.182 1.00 0.00 N ATOM 480 CA LYS A 33 6.539 4.935 -0.477 1.00 0.00 C ATOM 481 C LYS A 33 7.623 4.838 -1.542 1.00 0.00 C ATOM 482 O LYS A 33 8.667 4.221 -1.342 1.00 0.00 O ATOM 483 CB LYS A 33 6.926 5.989 0.555 1.00 0.00 C ATOM 484 CG LYS A 33 6.930 7.380 -0.097 1.00 0.00 C ATOM 485 CD LYS A 33 6.030 8.345 0.683 1.00 0.00 C ATOM 486 CE LYS A 33 6.414 8.344 2.163 1.00 0.00 C ATOM 487 NZ LYS A 33 6.469 9.747 2.661 1.00 0.00 N ATOM 0 H LYS A 33 6.600 3.626 1.160 1.00 0.00 H new ATOM 0 HA LYS A 33 5.610 5.222 -0.970 1.00 0.00 H new ATOM 0 HB2 LYS A 33 6.224 5.970 1.388 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.912 5.766 0.964 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.948 7.769 -0.129 1.00 0.00 H new ATOM 0 HG3 LYS A 33 6.584 7.305 -1.128 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.124 9.352 0.276 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.986 8.052 0.570 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.687 7.771 2.738 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.381 7.860 2.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.730 9.748 3.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.178 10.280 2.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.537 10.193 2.545 1.00 0.00 H new