USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 198 hydrogens (2 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 Set 1.1: A 11 HIS : no HD1:sc= -5.41! C(o=-11!,f=-11!) USER MOD Set 1.2: A 15 HIS : no HD1:sc= -5.44! C(o=-11!,f=-11!) USER MOD Single : A 1 GLY N :NH3+ -169:sc= -0.0298 (180deg=-0.187) USER MOD Single : A 4 SER OG : rot 149:sc= -2.01! USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -108:sc=-0.000286 (180deg=-0.155) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 172:sc= -1.39! USER MOD Single : A 23 HIS : no HD1:sc= -0.341 X(o=-0.34,f=-0.13) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.069 -4.847 -4.523 1.00 0.00 N ATOM 2 CA GLY A 1 -17.147 -3.453 -4.000 1.00 0.00 C ATOM 3 C GLY A 1 -16.126 -3.271 -2.876 1.00 0.00 C ATOM 4 O GLY A 1 -15.642 -2.182 -2.635 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.622 -4.920 -5.401 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.077 -5.090 -4.718 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.454 -5.505 -3.816 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.951 -2.741 -4.802 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.151 -3.248 -3.630 1.00 0.00 H new ATOM 10 N TRP A 2 -15.795 -4.327 -2.186 1.00 0.00 N ATOM 11 CA TRP A 2 -14.804 -4.214 -1.077 1.00 0.00 C ATOM 12 C TRP A 2 -13.451 -4.783 -1.515 1.00 0.00 C ATOM 13 O TRP A 2 -12.431 -4.519 -0.911 1.00 0.00 O ATOM 14 CB TRP A 2 -15.390 -5.043 0.065 1.00 0.00 C ATOM 15 CG TRP A 2 -14.638 -4.759 1.326 1.00 0.00 C ATOM 16 CD1 TRP A 2 -14.122 -5.698 2.151 1.00 0.00 C ATOM 17 CD2 TRP A 2 -14.310 -3.468 1.918 1.00 0.00 C ATOM 18 NE1 TRP A 2 -13.497 -5.067 3.211 1.00 0.00 N ATOM 19 CE2 TRP A 2 -13.585 -3.693 3.113 1.00 0.00 C ATOM 20 CE3 TRP A 2 -14.567 -2.138 1.537 1.00 0.00 C ATOM 21 CZ2 TRP A 2 -13.133 -2.634 3.902 1.00 0.00 C ATOM 22 CZ3 TRP A 2 -14.113 -1.069 2.328 1.00 0.00 C ATOM 23 CH2 TRP A 2 -13.397 -1.318 3.510 1.00 0.00 C ATOM 0 H TRP A 2 -16.167 -5.264 -2.341 1.00 0.00 H new ATOM 0 HA TRP A 2 -14.632 -3.179 -0.782 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -16.445 -4.804 0.197 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -15.331 -6.105 -0.175 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -14.187 -6.766 2.006 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -13.028 -5.557 3.973 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -15.117 -1.937 0.630 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -12.582 -2.830 4.810 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.316 -0.052 2.026 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -13.051 -0.494 4.116 1.00 0.00 H new ATOM 34 N GLY A 3 -13.437 -5.562 -2.561 1.00 0.00 N ATOM 35 CA GLY A 3 -12.151 -6.146 -3.037 1.00 0.00 C ATOM 36 C GLY A 3 -11.162 -5.023 -3.350 1.00 0.00 C ATOM 37 O GLY A 3 -9.984 -5.125 -3.072 1.00 0.00 O ATOM 0 H GLY A 3 -14.259 -5.819 -3.107 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.737 -6.807 -2.276 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.322 -6.752 -3.927 1.00 0.00 H new ATOM 41 N SER A 4 -11.632 -3.949 -3.925 1.00 0.00 N ATOM 42 CA SER A 4 -10.716 -2.820 -4.254 1.00 0.00 C ATOM 43 C SER A 4 -9.882 -2.442 -3.029 1.00 0.00 C ATOM 44 O SER A 4 -8.782 -2.922 -2.850 1.00 0.00 O ATOM 45 CB SER A 4 -11.635 -1.667 -4.655 1.00 0.00 C ATOM 46 OG SER A 4 -11.011 -0.433 -4.329 1.00 0.00 O ATOM 0 H SER A 4 -12.609 -3.805 -4.181 1.00 0.00 H new ATOM 0 HA SER A 4 -10.015 -3.076 -5.048 1.00 0.00 H new ATOM 0 HB2 SER A 4 -11.846 -1.710 -5.724 1.00 0.00 H new ATOM 0 HB3 SER A 4 -12.591 -1.752 -4.138 1.00 0.00 H new ATOM 0 HG SER A 4 -11.291 0.254 -4.969 1.00 0.00 H new ATOM 52 N PHE A 5 -10.402 -1.584 -2.189 1.00 0.00 N ATOM 53 CA PHE A 5 -9.655 -1.160 -0.967 1.00 0.00 C ATOM 54 C PHE A 5 -8.836 -2.324 -0.408 1.00 0.00 C ATOM 55 O PHE A 5 -7.671 -2.182 -0.108 1.00 0.00 O ATOM 56 CB PHE A 5 -10.735 -0.738 0.029 1.00 0.00 C ATOM 57 CG PHE A 5 -11.306 0.597 -0.383 1.00 0.00 C ATOM 58 CD1 PHE A 5 -12.369 0.654 -1.294 1.00 0.00 C ATOM 59 CD2 PHE A 5 -10.772 1.780 0.145 1.00 0.00 C ATOM 60 CE1 PHE A 5 -12.899 1.894 -1.676 1.00 0.00 C ATOM 61 CE2 PHE A 5 -11.302 3.020 -0.237 1.00 0.00 C ATOM 62 CZ PHE A 5 -12.366 3.076 -1.148 1.00 0.00 C ATOM 0 H PHE A 5 -11.321 -1.155 -2.299 1.00 0.00 H new ATOM 0 HA PHE A 5 -8.952 -0.354 -1.176 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -11.525 -1.488 0.064 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.314 -0.671 1.032 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -12.780 -0.258 -1.702 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -9.952 1.736 0.846 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -13.719 1.938 -2.378 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -10.891 3.932 0.170 1.00 0.00 H new ATOM 0 HZ PHE A 5 -12.775 4.031 -1.443 1.00 0.00 H new ATOM 72 N PHE A 6 -9.427 -3.477 -0.272 1.00 0.00 N ATOM 73 CA PHE A 6 -8.655 -4.633 0.261 1.00 0.00 C ATOM 74 C PHE A 6 -7.273 -4.672 -0.391 1.00 0.00 C ATOM 75 O PHE A 6 -6.279 -4.318 0.216 1.00 0.00 O ATOM 76 CB PHE A 6 -9.471 -5.870 -0.116 1.00 0.00 C ATOM 77 CG PHE A 6 -8.802 -7.104 0.443 1.00 0.00 C ATOM 78 CD1 PHE A 6 -9.018 -7.472 1.778 1.00 0.00 C ATOM 79 CD2 PHE A 6 -7.968 -7.880 -0.373 1.00 0.00 C ATOM 80 CE1 PHE A 6 -8.397 -8.617 2.297 1.00 0.00 C ATOM 81 CE2 PHE A 6 -7.348 -9.024 0.146 1.00 0.00 C ATOM 82 CZ PHE A 6 -7.563 -9.393 1.481 1.00 0.00 C ATOM 0 H PHE A 6 -10.402 -3.669 -0.504 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.500 -4.572 1.338 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.484 -5.784 0.276 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.554 -5.948 -1.200 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.662 -6.874 2.406 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.803 -7.596 -1.402 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.562 -8.901 3.326 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -6.704 -9.622 -0.483 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.086 -10.276 1.881 1.00 0.00 H new ATOM 92 N LYS A 7 -7.198 -5.079 -1.627 1.00 0.00 N ATOM 93 CA LYS A 7 -5.876 -5.119 -2.310 1.00 0.00 C ATOM 94 C LYS A 7 -5.498 -3.718 -2.781 1.00 0.00 C ATOM 95 O LYS A 7 -4.374 -3.284 -2.628 1.00 0.00 O ATOM 96 CB LYS A 7 -6.062 -6.064 -3.497 1.00 0.00 C ATOM 97 CG LYS A 7 -4.719 -6.267 -4.202 1.00 0.00 C ATOM 98 CD LYS A 7 -4.962 -6.757 -5.631 1.00 0.00 C ATOM 99 CE LYS A 7 -3.861 -7.744 -6.026 1.00 0.00 C ATOM 100 NZ LYS A 7 -4.049 -7.964 -7.488 1.00 0.00 N ATOM 0 H LYS A 7 -7.991 -5.384 -2.191 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.077 -5.462 -1.653 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.454 -7.022 -3.155 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.792 -5.651 -4.193 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.159 -5.332 -4.217 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.115 -6.991 -3.656 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.938 -7.237 -5.701 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.972 -5.912 -6.320 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.872 -7.339 -5.811 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.950 -8.678 -5.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.330 -8.631 -7.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.997 -8.356 -7.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.952 -7.059 -7.991 1.00 0.00 H new ATOM 114 N LYS A 8 -6.428 -3.001 -3.342 1.00 0.00 N ATOM 115 CA LYS A 8 -6.116 -1.624 -3.803 1.00 0.00 C ATOM 116 C LYS A 8 -5.502 -0.829 -2.651 1.00 0.00 C ATOM 117 O LYS A 8 -4.476 -0.194 -2.799 1.00 0.00 O ATOM 118 CB LYS A 8 -7.463 -1.027 -4.214 1.00 0.00 C ATOM 119 CG LYS A 8 -7.257 -0.054 -5.377 1.00 0.00 C ATOM 120 CD LYS A 8 -8.616 0.350 -5.953 1.00 0.00 C ATOM 121 CE LYS A 8 -9.197 -0.814 -6.757 1.00 0.00 C ATOM 122 NZ LYS A 8 -8.530 -0.733 -8.087 1.00 0.00 N ATOM 0 H LYS A 8 -7.388 -3.308 -3.501 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.402 -1.607 -4.627 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.150 -1.821 -4.507 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.916 -0.509 -3.369 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.718 0.830 -5.035 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.646 -0.520 -6.151 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.297 0.625 -5.147 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.506 1.227 -6.591 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.995 -1.769 -6.272 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.279 -0.727 -6.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.213 -0.403 -8.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.734 -0.066 -8.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.177 -1.674 -8.356 1.00 0.00 H new ATOM 136 N ALA A 9 -6.109 -0.872 -1.493 1.00 0.00 N ATOM 137 CA ALA A 9 -5.534 -0.120 -0.338 1.00 0.00 C ATOM 138 C ALA A 9 -4.330 -0.878 0.217 1.00 0.00 C ATOM 139 O ALA A 9 -3.292 -0.303 0.479 1.00 0.00 O ATOM 140 CB ALA A 9 -6.649 -0.031 0.703 1.00 0.00 C ATOM 0 H ALA A 9 -6.967 -1.388 -1.298 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.190 0.874 -0.624 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.288 0.511 1.577 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.503 0.495 0.277 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.952 -1.036 0.999 1.00 0.00 H new ATOM 146 N ALA A 10 -4.449 -2.168 0.386 1.00 0.00 N ATOM 147 CA ALA A 10 -3.295 -2.946 0.909 1.00 0.00 C ATOM 148 C ALA A 10 -2.113 -2.798 -0.049 1.00 0.00 C ATOM 149 O ALA A 10 -0.994 -2.556 0.358 1.00 0.00 O ATOM 150 CB ALA A 10 -3.776 -4.397 0.958 1.00 0.00 C ATOM 0 H ALA A 10 -5.289 -2.711 0.186 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.966 -2.605 1.891 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.975 -5.033 1.335 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.640 -4.472 1.618 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.056 -4.722 -0.044 1.00 0.00 H new ATOM 156 N HIS A 11 -2.361 -2.927 -1.323 1.00 0.00 N ATOM 157 CA HIS A 11 -1.260 -2.779 -2.314 1.00 0.00 C ATOM 158 C HIS A 11 -0.821 -1.314 -2.379 1.00 0.00 C ATOM 159 O HIS A 11 0.344 -1.012 -2.545 1.00 0.00 O ATOM 160 CB HIS A 11 -1.862 -3.221 -3.647 1.00 0.00 C ATOM 161 CG HIS A 11 -0.759 -3.608 -4.594 1.00 0.00 C ATOM 162 ND1 HIS A 11 -0.309 -2.759 -5.591 1.00 0.00 N ATOM 163 CD2 HIS A 11 -0.005 -4.750 -4.705 1.00 0.00 C ATOM 164 CE1 HIS A 11 0.674 -3.395 -6.255 1.00 0.00 C ATOM 165 NE2 HIS A 11 0.899 -4.614 -5.755 1.00 0.00 N ATOM 0 H HIS A 11 -3.279 -3.129 -1.720 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.381 -3.369 -2.055 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.535 -4.064 -3.492 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.456 -2.414 -4.075 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.099 -5.621 -4.074 1.00 0.00 H new ATOM 0 HE1 HIS A 11 1.214 -2.972 -7.089 1.00 0.00 H new ATOM 0 HE2 HIS A 11 1.585 -5.298 -6.074 1.00 0.00 H new ATOM 173 N VAL A 12 -1.747 -0.401 -2.242 1.00 0.00 N ATOM 174 CA VAL A 12 -1.373 1.042 -2.288 1.00 0.00 C ATOM 175 C VAL A 12 -0.671 1.437 -0.987 1.00 0.00 C ATOM 176 O VAL A 12 0.388 2.034 -0.998 1.00 0.00 O ATOM 177 CB VAL A 12 -2.697 1.794 -2.442 1.00 0.00 C ATOM 178 CG1 VAL A 12 -2.507 3.261 -2.049 1.00 0.00 C ATOM 179 CG2 VAL A 12 -3.159 1.716 -3.899 1.00 0.00 C ATOM 0 H VAL A 12 -2.739 -0.591 -2.101 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.686 1.270 -3.103 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.447 1.340 -1.794 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.452 3.793 -2.160 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.177 3.320 -1.012 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.756 3.716 -2.695 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.102 2.251 -4.011 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.406 2.169 -4.544 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.298 0.672 -4.181 1.00 0.00 H new ATOM 189 N GLY A 13 -1.247 1.100 0.134 1.00 0.00 N ATOM 190 CA GLY A 13 -0.608 1.450 1.433 1.00 0.00 C ATOM 191 C GLY A 13 0.689 0.655 1.585 1.00 0.00 C ATOM 192 O GLY A 13 1.651 1.122 2.162 1.00 0.00 O ATOM 0 H GLY A 13 -2.132 0.598 0.206 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.400 2.519 1.473 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.285 1.226 2.257 1.00 0.00 H new ATOM 196 N LYS A 14 0.723 -0.543 1.068 1.00 0.00 N ATOM 197 CA LYS A 14 1.960 -1.367 1.179 1.00 0.00 C ATOM 198 C LYS A 14 3.038 -0.827 0.235 1.00 0.00 C ATOM 199 O LYS A 14 4.164 -0.597 0.630 1.00 0.00 O ATOM 200 CB LYS A 14 1.538 -2.777 0.760 1.00 0.00 C ATOM 201 CG LYS A 14 2.764 -3.692 0.737 1.00 0.00 C ATOM 202 CD LYS A 14 2.313 -5.151 0.828 1.00 0.00 C ATOM 203 CE LYS A 14 3.481 -6.070 0.462 1.00 0.00 C ATOM 204 NZ LYS A 14 3.009 -7.443 0.796 1.00 0.00 N ATOM 0 H LYS A 14 -0.052 -0.986 0.574 1.00 0.00 H new ATOM 0 HA LYS A 14 2.379 -1.350 2.185 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.794 -3.166 1.454 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.072 -2.751 -0.225 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.333 -3.533 -0.179 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.426 -3.452 1.569 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.964 -5.373 1.837 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.474 -5.326 0.155 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.734 -5.986 -0.595 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.378 -5.813 1.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.756 -8.131 0.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.782 -7.495 1.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.158 -7.663 0.239 1.00 0.00 H new ATOM 218 N HIS A 15 2.701 -0.620 -1.008 1.00 0.00 N ATOM 219 CA HIS A 15 3.706 -0.092 -1.975 1.00 0.00 C ATOM 220 C HIS A 15 4.144 1.315 -1.559 1.00 0.00 C ATOM 221 O HIS A 15 5.316 1.638 -1.562 1.00 0.00 O ATOM 222 CB HIS A 15 2.983 -0.053 -3.320 1.00 0.00 C ATOM 223 CG HIS A 15 3.069 -1.405 -3.975 1.00 0.00 C ATOM 224 ND1 HIS A 15 3.378 -1.559 -5.317 1.00 0.00 N ATOM 225 CD2 HIS A 15 2.889 -2.675 -3.484 1.00 0.00 C ATOM 226 CE1 HIS A 15 3.375 -2.877 -5.585 1.00 0.00 C ATOM 227 NE2 HIS A 15 3.082 -3.603 -4.503 1.00 0.00 N ATOM 0 H HIS A 15 1.774 -0.793 -1.396 1.00 0.00 H new ATOM 0 HA HIS A 15 4.604 -0.708 -2.016 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.940 0.228 -3.176 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.431 0.704 -3.964 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.636 -2.917 -2.462 1.00 0.00 H new ATOM 0 HE1 HIS A 15 3.584 -3.297 -6.558 1.00 0.00 H new ATOM 0 HE2 HIS A 15 3.014 -4.619 -4.438 1.00 0.00 H new ATOM 235 N VAL A 16 3.212 2.155 -1.200 1.00 0.00 N ATOM 236 CA VAL A 16 3.575 3.539 -0.783 1.00 0.00 C ATOM 237 C VAL A 16 4.277 3.512 0.577 1.00 0.00 C ATOM 238 O VAL A 16 5.309 4.125 0.765 1.00 0.00 O ATOM 239 CB VAL A 16 2.244 4.285 -0.685 1.00 0.00 C ATOM 240 CG1 VAL A 16 2.490 5.704 -0.168 1.00 0.00 C ATOM 241 CG2 VAL A 16 1.596 4.355 -2.070 1.00 0.00 C ATOM 0 H VAL A 16 2.215 1.943 -1.177 1.00 0.00 H new ATOM 0 HA VAL A 16 4.259 4.017 -1.485 1.00 0.00 H new ATOM 0 HB VAL A 16 1.582 3.757 0.002 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.541 6.235 -0.098 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.953 5.657 0.818 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.152 6.232 -0.855 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.647 4.887 -2.001 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.259 4.883 -2.756 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.420 3.345 -2.441 1.00 0.00 H new ATOM 251 N GLY A 17 3.725 2.808 1.527 1.00 0.00 N ATOM 252 CA GLY A 17 4.364 2.742 2.872 1.00 0.00 C ATOM 253 C GLY A 17 5.766 2.147 2.742 1.00 0.00 C ATOM 254 O GLY A 17 6.696 2.576 3.396 1.00 0.00 O ATOM 0 H GLY A 17 2.860 2.276 1.430 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.420 3.739 3.309 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.760 2.133 3.544 1.00 0.00 H new ATOM 258 N LYS A 18 5.928 1.162 1.902 1.00 0.00 N ATOM 259 CA LYS A 18 7.273 0.542 1.729 1.00 0.00 C ATOM 260 C LYS A 18 8.202 1.496 0.974 1.00 0.00 C ATOM 261 O LYS A 18 9.310 1.762 1.395 1.00 0.00 O ATOM 262 CB LYS A 18 7.022 -0.725 0.910 1.00 0.00 C ATOM 263 CG LYS A 18 8.362 -1.342 0.500 1.00 0.00 C ATOM 264 CD LYS A 18 8.116 -2.687 -0.187 1.00 0.00 C ATOM 265 CE LYS A 18 7.613 -2.448 -1.612 1.00 0.00 C ATOM 266 NZ LYS A 18 7.169 -3.786 -2.092 1.00 0.00 N ATOM 0 H LYS A 18 5.187 0.759 1.328 1.00 0.00 H new ATOM 0 HA LYS A 18 7.753 0.322 2.683 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.444 -1.440 1.495 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.433 -0.487 0.024 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.893 -0.669 -0.173 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.994 -1.480 1.377 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.037 -3.270 -0.208 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.384 -3.266 0.376 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.792 -1.731 -1.626 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.401 -2.042 -2.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.810 -3.704 -3.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.973 -4.446 -2.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.414 -4.144 -1.473 1.00 0.00 H new ATOM 280 N ALA A 19 7.759 2.013 -0.139 1.00 0.00 N ATOM 281 CA ALA A 19 8.616 2.950 -0.919 1.00 0.00 C ATOM 282 C ALA A 19 8.754 4.283 -0.178 1.00 0.00 C ATOM 283 O ALA A 19 9.616 5.085 -0.477 1.00 0.00 O ATOM 284 CB ALA A 19 7.883 3.147 -2.247 1.00 0.00 C ATOM 0 H ALA A 19 6.841 1.827 -0.542 1.00 0.00 H new ATOM 0 HA ALA A 19 9.624 2.563 -1.064 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.453 3.827 -2.880 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.777 2.186 -2.750 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.896 3.568 -2.059 1.00 0.00 H new ATOM 290 N ALA A 20 7.909 4.525 0.787 1.00 0.00 N ATOM 291 CA ALA A 20 7.992 5.806 1.546 1.00 0.00 C ATOM 292 C ALA A 20 8.659 5.574 2.904 1.00 0.00 C ATOM 293 O ALA A 20 9.530 6.317 3.315 1.00 0.00 O ATOM 294 CB ALA A 20 6.542 6.252 1.730 1.00 0.00 C ATOM 0 H ALA A 20 7.166 3.892 1.083 1.00 0.00 H new ATOM 0 HA ALA A 20 8.586 6.557 1.025 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.518 7.192 2.282 1.00 0.00 H new ATOM 0 HB2 ALA A 20 6.078 6.393 0.754 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.995 5.490 2.286 1.00 0.00 H new ATOM 300 N LEU A 21 8.259 4.547 3.605 1.00 0.00 N ATOM 301 CA LEU A 21 8.872 4.269 4.935 1.00 0.00 C ATOM 302 C LEU A 21 9.967 3.208 4.803 1.00 0.00 C ATOM 303 O LEU A 21 11.050 3.349 5.335 1.00 0.00 O ATOM 304 CB LEU A 21 7.723 3.748 5.800 1.00 0.00 C ATOM 305 CG LEU A 21 6.599 4.786 5.835 1.00 0.00 C ATOM 306 CD1 LEU A 21 5.276 4.095 6.168 1.00 0.00 C ATOM 307 CD2 LEU A 21 6.910 5.834 6.907 1.00 0.00 C ATOM 0 H LEU A 21 7.535 3.890 3.314 1.00 0.00 H new ATOM 0 HA LEU A 21 9.339 5.154 5.367 1.00 0.00 H new ATOM 0 HB2 LEU A 21 7.350 2.806 5.399 1.00 0.00 H new ATOM 0 HB3 LEU A 21 8.077 3.546 6.811 1.00 0.00 H new ATOM 0 HG LEU A 21 6.520 5.271 4.862 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.476 4.834 6.193 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.055 3.346 5.407 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.353 3.611 7.142 1.00 0.00 H new ATOM 0 HD21 LEU A 21 6.111 6.575 6.934 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.987 5.348 7.879 1.00 0.00 H new ATOM 0 HD23 LEU A 21 7.853 6.326 6.672 1.00 0.00 H new ATOM 319 N THR A 22 9.695 2.147 4.093 1.00 0.00 N ATOM 320 CA THR A 22 10.722 1.078 3.926 1.00 0.00 C ATOM 321 C THR A 22 11.736 1.482 2.853 1.00 0.00 C ATOM 322 O THR A 22 12.714 0.800 2.621 1.00 0.00 O ATOM 323 CB THR A 22 9.938 -0.159 3.485 1.00 0.00 C ATOM 324 OG1 THR A 22 8.825 -0.345 4.349 1.00 0.00 O ATOM 325 CG2 THR A 22 10.845 -1.389 3.547 1.00 0.00 C ATOM 0 H THR A 22 8.807 1.974 3.622 1.00 0.00 H new ATOM 0 HA THR A 22 11.284 0.899 4.842 1.00 0.00 H new ATOM 0 HB THR A 22 9.586 -0.021 2.463 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.251 -1.056 3.994 1.00 0.00 H new ATOM 0 HG21 THR A 22 10.285 -2.270 3.233 1.00 0.00 H new ATOM 0 HG22 THR A 22 11.698 -1.246 2.884 1.00 0.00 H new ATOM 0 HG23 THR A 22 11.199 -1.529 4.568 1.00 0.00 H new ATOM 333 N HIS A 23 11.510 2.588 2.198 1.00 0.00 N ATOM 334 CA HIS A 23 12.462 3.035 1.140 1.00 0.00 C ATOM 335 C HIS A 23 12.724 4.538 1.266 1.00 0.00 C ATOM 336 O HIS A 23 13.847 4.993 1.182 1.00 0.00 O ATOM 337 CB HIS A 23 11.761 2.722 -0.182 1.00 0.00 C ATOM 338 CG HIS A 23 12.782 2.303 -1.204 1.00 0.00 C ATOM 339 ND1 HIS A 23 12.422 1.768 -2.432 1.00 0.00 N ATOM 340 CD2 HIS A 23 14.154 2.333 -1.196 1.00 0.00 C ATOM 341 CE1 HIS A 23 13.556 1.501 -3.105 1.00 0.00 C ATOM 342 NE2 HIS A 23 14.641 1.827 -2.397 1.00 0.00 N ATOM 0 H HIS A 23 10.709 3.201 2.349 1.00 0.00 H new ATOM 0 HA HIS A 23 13.428 2.537 1.216 1.00 0.00 H new ATOM 0 HB2 HIS A 23 11.028 1.928 -0.038 1.00 0.00 H new ATOM 0 HB3 HIS A 23 11.217 3.599 -0.534 1.00 0.00 H new ATOM 0 HD2 HIS A 23 14.763 2.695 -0.381 1.00 0.00 H new ATOM 0 HE1 HIS A 23 13.586 1.075 -4.097 1.00 0.00 H new ATOM 0 HE2 HIS A 23 15.617 1.727 -2.677 1.00 0.00 H new ATOM 350 N TYR A 24 11.693 5.314 1.466 1.00 0.00 N ATOM 351 CA TYR A 24 11.883 6.787 1.597 1.00 0.00 C ATOM 352 C TYR A 24 12.468 7.363 0.305 1.00 0.00 C ATOM 353 O TYR A 24 13.026 8.442 0.291 1.00 0.00 O ATOM 354 CB TYR A 24 12.869 6.958 2.754 1.00 0.00 C ATOM 355 CG TYR A 24 12.365 8.029 3.692 1.00 0.00 C ATOM 356 CD1 TYR A 24 11.875 9.236 3.178 1.00 0.00 C ATOM 357 CD2 TYR A 24 12.387 7.815 5.077 1.00 0.00 C ATOM 358 CE1 TYR A 24 11.407 10.231 4.048 1.00 0.00 C ATOM 359 CE2 TYR A 24 11.919 8.809 5.947 1.00 0.00 C ATOM 360 CZ TYR A 24 11.429 10.016 5.432 1.00 0.00 C ATOM 361 OH TYR A 24 10.968 10.995 6.289 1.00 0.00 O ATOM 0 H TYR A 24 10.728 4.992 1.544 1.00 0.00 H new ATOM 0 HA TYR A 24 10.944 7.309 1.780 1.00 0.00 H new ATOM 0 HB2 TYR A 24 12.984 6.016 3.290 1.00 0.00 H new ATOM 0 HB3 TYR A 24 13.853 7.229 2.370 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.858 9.401 2.111 1.00 0.00 H new ATOM 0 HD2 TYR A 24 12.765 6.884 5.474 1.00 0.00 H new ATOM 0 HE1 TYR A 24 11.030 11.162 3.651 1.00 0.00 H new ATOM 0 HE2 TYR A 24 11.936 8.644 7.014 1.00 0.00 H new ATOM 0 HH TYR A 24 11.052 10.685 7.215 1.00 0.00 H new ATOM 371 N LEU A 25 12.342 6.651 -0.782 1.00 0.00 N ATOM 372 CA LEU A 25 12.891 7.158 -2.073 1.00 0.00 C ATOM 373 C LEU A 25 14.367 7.532 -1.910 1.00 0.00 C ATOM 374 O LEU A 25 14.896 8.327 -2.662 1.00 0.00 O ATOM 375 CB LEU A 25 12.057 8.396 -2.399 1.00 0.00 C ATOM 376 CG LEU A 25 10.578 8.012 -2.469 1.00 0.00 C ATOM 377 CD1 LEU A 25 9.755 9.224 -2.907 1.00 0.00 C ATOM 378 CD2 LEU A 25 10.395 6.880 -3.483 1.00 0.00 C ATOM 0 H LEU A 25 11.883 5.741 -0.832 1.00 0.00 H new ATOM 0 HA LEU A 25 12.839 6.411 -2.865 1.00 0.00 H new ATOM 0 HB2 LEU A 25 12.209 9.161 -1.637 1.00 0.00 H new ATOM 0 HB3 LEU A 25 12.378 8.824 -3.349 1.00 0.00 H new ATOM 0 HG LEU A 25 10.242 7.681 -1.486 1.00 0.00 H new ATOM 0 HD11 LEU A 25 8.701 8.950 -2.957 1.00 0.00 H new ATOM 0 HD12 LEU A 25 9.886 10.032 -2.187 1.00 0.00 H new ATOM 0 HD13 LEU A 25 10.090 9.556 -3.890 1.00 0.00 H new ATOM 0 HD21 LEU A 25 9.342 6.605 -3.535 1.00 0.00 H new ATOM 0 HD22 LEU A 25 10.732 7.213 -4.465 1.00 0.00 H new ATOM 0 HD23 LEU A 25 10.981 6.015 -3.173 1.00 0.00 H new HETATM 390 N NH2 A 26 15.060 6.988 -0.948 1.00 0.00 N TER 393 NH2 A 26