USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 313 hydrogens (5 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 8 CYS SG : rot 175:sc= 0.124 USER MOD Set 1.2: A 11 CYS SG : rot 150:sc= -2.36 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -6.87! C(o=-11!,f=-11!) USER MOD Set 1.4: A 28 HIS : no HE2:sc= -2.06 K(o=-11,f=-21!) USER MOD Single : A 5 SER OG : rot 180:sc= 0.00913 USER MOD Single : A 6 TYR OH : rot 30:sc= -0.216 USER MOD Single : A 7 THR OG1 : rot -56:sc= 0.0117 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0118 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0113 USER MOD Single : A 19 GLN : amide:sc= -0.08 X(o=-0.08,f=-0.14) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 2.645 -13.628 -6.558 1.00 0.00 C HETATM 2 O ACE A 0 3.778 -13.569 -7.054 1.00 0.00 O HETATM 3 CH3 ACE A 0 2.006 -14.961 -6.232 1.00 0.00 C HETATM 0 H1 ACE A 0 1.790 -15.010 -5.165 1.00 0.00 H new HETATM 0 H2 ACE A 0 1.079 -15.068 -6.795 1.00 0.00 H new HETATM 0 H3 ACE A 0 2.689 -15.767 -6.501 1.00 0.00 H new ATOM 7 N TRP A 1 1.986 -12.516 -6.311 1.00 0.00 N ATOM 8 CA TRP A 1 2.756 -11.686 -5.357 1.00 0.00 C ATOM 9 C TRP A 1 4.219 -12.176 -5.193 1.00 0.00 C ATOM 10 O TRP A 1 4.439 -13.384 -5.064 1.00 0.00 O ATOM 11 CB TRP A 1 2.061 -11.664 -3.987 1.00 0.00 C ATOM 12 CG TRP A 1 0.556 -11.367 -4.069 1.00 0.00 C ATOM 13 CD1 TRP A 1 -0.391 -12.288 -4.236 1.00 0.00 C ATOM 14 CD2 TRP A 1 -0.065 -10.123 -4.116 1.00 0.00 C ATOM 15 NE1 TRP A 1 -1.568 -11.690 -4.420 1.00 0.00 N ATOM 16 CE2 TRP A 1 -1.408 -10.374 -4.352 1.00 0.00 C ATOM 17 CE3 TRP A 1 0.373 -8.829 -3.878 1.00 0.00 C ATOM 18 CZ2 TRP A 1 -2.321 -9.322 -4.356 1.00 0.00 C ATOM 19 CZ3 TRP A 1 -0.539 -7.779 -3.873 1.00 0.00 C ATOM 20 CH2 TRP A 1 -1.888 -8.027 -4.110 1.00 0.00 C ATOM 0 H TRP A 1 1.088 -12.189 -6.668 1.00 0.00 H new ATOM 0 HA TRP A 1 2.791 -10.678 -5.770 1.00 0.00 H new ATOM 0 HB2 TRP A 1 2.207 -12.627 -3.499 1.00 0.00 H new ATOM 0 HB3 TRP A 1 2.538 -10.912 -3.358 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -0.230 -13.356 -4.224 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -2.453 -12.169 -4.587 1.00 0.00 H new ATOM 0 HE3 TRP A 1 1.420 -8.637 -3.697 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -3.366 -9.514 -4.551 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -0.200 -6.771 -3.685 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -2.597 -7.212 -4.102 1.00 0.00 H new ATOM 31 N PRO A 2 5.210 -11.271 -5.222 1.00 0.00 N ATOM 32 CA PRO A 2 6.631 -11.627 -5.038 1.00 0.00 C ATOM 33 C PRO A 2 6.915 -12.180 -3.625 1.00 0.00 C ATOM 34 O PRO A 2 6.228 -11.777 -2.685 1.00 0.00 O ATOM 35 CB PRO A 2 7.400 -10.331 -5.313 1.00 0.00 C ATOM 36 CG PRO A 2 6.400 -9.235 -4.956 1.00 0.00 C ATOM 37 CD PRO A 2 5.065 -9.817 -5.423 1.00 0.00 C ATOM 0 HA PRO A 2 6.935 -12.429 -5.711 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.302 -10.264 -4.705 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.713 -10.264 -6.355 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.396 -9.026 -3.886 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.631 -8.298 -5.463 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.233 -9.417 -4.844 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.871 -9.578 -6.468 1.00 0.00 H new ATOM 45 N PRO A 3 7.862 -13.121 -3.487 1.00 0.00 N ATOM 46 CA PRO A 3 8.290 -13.641 -2.169 1.00 0.00 C ATOM 47 C PRO A 3 9.163 -12.616 -1.426 1.00 0.00 C ATOM 48 O PRO A 3 10.373 -12.775 -1.262 1.00 0.00 O ATOM 49 CB PRO A 3 9.010 -14.953 -2.503 1.00 0.00 C ATOM 50 CG PRO A 3 9.605 -14.693 -3.887 1.00 0.00 C ATOM 51 CD PRO A 3 8.530 -13.855 -4.581 1.00 0.00 C ATOM 0 HA PRO A 3 7.465 -13.820 -1.480 1.00 0.00 H new ATOM 0 HB2 PRO A 3 9.784 -15.184 -1.771 1.00 0.00 H new ATOM 0 HB3 PRO A 3 8.321 -15.797 -2.515 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.553 -14.158 -3.823 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.799 -15.622 -4.423 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.969 -13.170 -5.307 1.00 0.00 H new ATOM 0 HD3 PRO A 3 7.825 -14.485 -5.123 1.00 0.00 H new ATOM 59 N ARG A 4 8.484 -11.579 -0.938 1.00 0.00 N ATOM 60 CA ARG A 4 9.102 -10.388 -0.320 1.00 0.00 C ATOM 61 C ARG A 4 8.086 -9.688 0.597 1.00 0.00 C ATOM 62 O ARG A 4 6.879 -9.904 0.490 1.00 0.00 O ATOM 63 CB ARG A 4 9.500 -9.421 -1.444 1.00 0.00 C ATOM 64 CG ARG A 4 10.862 -8.751 -1.239 1.00 0.00 C ATOM 65 CD ARG A 4 12.012 -9.754 -1.404 1.00 0.00 C ATOM 66 NE ARG A 4 13.251 -9.082 -1.839 1.00 0.00 N ATOM 67 CZ ARG A 4 13.501 -8.573 -3.052 1.00 0.00 C ATOM 68 NH1 ARG A 4 12.641 -8.676 -4.057 1.00 0.00 N ATOM 69 NH2 ARG A 4 14.663 -7.989 -3.302 1.00 0.00 N ATOM 0 H ARG A 4 7.465 -11.534 -0.958 1.00 0.00 H new ATOM 0 HA ARG A 4 9.971 -10.684 0.267 1.00 0.00 H new ATOM 0 HB2 ARG A 4 9.513 -9.965 -2.389 1.00 0.00 H new ATOM 0 HB3 ARG A 4 8.736 -8.648 -1.531 1.00 0.00 H new ATOM 0 HG2 ARG A 4 10.981 -7.938 -1.956 1.00 0.00 H new ATOM 0 HG3 ARG A 4 10.905 -8.307 -0.244 1.00 0.00 H new ATOM 0 HD2 ARG A 4 12.187 -10.268 -0.459 1.00 0.00 H new ATOM 0 HD3 ARG A 4 11.733 -10.514 -2.134 1.00 0.00 H new ATOM 0 HE ARG A 4 13.993 -8.996 -1.145 1.00 0.00 H new ATOM 0 HH11 ARG A 4 11.752 -9.157 -3.920 1.00 0.00 H new ATOM 0 HH12 ARG A 4 12.869 -8.274 -4.966 1.00 0.00 H new ATOM 0 HH21 ARG A 4 15.370 -7.926 -2.570 1.00 0.00 H new ATOM 0 HH22 ARG A 4 14.851 -7.602 -4.227 1.00 0.00 H new ATOM 83 N SER A 5 8.614 -8.916 1.543 1.00 0.00 N ATOM 84 CA SER A 5 7.800 -8.086 2.452 1.00 0.00 C ATOM 85 C SER A 5 7.246 -6.836 1.756 1.00 0.00 C ATOM 86 O SER A 5 7.899 -6.237 0.903 1.00 0.00 O ATOM 87 CB SER A 5 8.621 -7.673 3.680 1.00 0.00 C ATOM 88 OG SER A 5 9.896 -7.148 3.294 1.00 0.00 O ATOM 0 H SER A 5 9.618 -8.842 1.708 1.00 0.00 H new ATOM 0 HA SER A 5 6.952 -8.695 2.766 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.074 -6.924 4.252 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.761 -8.534 4.334 1.00 0.00 H new ATOM 0 HG SER A 5 10.400 -6.890 4.094 1.00 0.00 H new ATOM 94 N TYR A 6 6.006 -6.503 2.104 1.00 0.00 N ATOM 95 CA TYR A 6 5.381 -5.242 1.674 1.00 0.00 C ATOM 96 C TYR A 6 5.153 -4.267 2.834 1.00 0.00 C ATOM 97 O TYR A 6 4.916 -4.657 3.977 1.00 0.00 O ATOM 98 CB TYR A 6 4.050 -5.501 0.963 1.00 0.00 C ATOM 99 CG TYR A 6 4.236 -6.055 -0.446 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.459 -5.152 -1.477 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.902 -7.372 -0.736 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.302 -5.548 -2.796 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.747 -7.772 -2.057 1.00 0.00 C ATOM 104 CZ TYR A 6 3.926 -6.851 -3.084 1.00 0.00 C ATOM 105 OH TYR A 6 3.550 -7.154 -4.351 1.00 0.00 O ATOM 0 H TYR A 6 5.406 -7.088 2.686 1.00 0.00 H new ATOM 0 HA TYR A 6 6.084 -4.780 0.981 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.459 -6.204 1.551 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.483 -4.572 0.912 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.756 -4.138 -1.251 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.763 -8.084 0.064 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.472 -4.844 -3.597 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.488 -8.795 -2.286 1.00 0.00 H new ATOM 0 HH TYR A 6 4.022 -6.571 -4.981 1.00 0.00 H new ATOM 115 N THR A 7 5.262 -2.994 2.473 1.00 0.00 N ATOM 116 CA THR A 7 5.122 -1.845 3.388 1.00 0.00 C ATOM 117 C THR A 7 4.222 -0.765 2.773 1.00 0.00 C ATOM 118 O THR A 7 4.235 -0.565 1.559 1.00 0.00 O ATOM 119 CB THR A 7 6.535 -1.355 3.770 1.00 0.00 C ATOM 120 OG1 THR A 7 7.073 -2.332 4.663 1.00 0.00 O ATOM 121 CG2 THR A 7 6.631 0.030 4.425 1.00 0.00 C ATOM 0 H THR A 7 5.455 -2.714 1.511 1.00 0.00 H new ATOM 0 HA THR A 7 4.617 -2.134 4.310 1.00 0.00 H new ATOM 0 HB THR A 7 7.087 -1.240 2.837 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.471 -2.443 5.428 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.674 0.257 4.644 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.231 0.782 3.745 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.056 0.035 5.351 1.00 0.00 H new ATOM 129 N CYS A 8 3.474 -0.070 3.633 1.00 0.00 N ATOM 130 CA CYS A 8 2.649 1.039 3.187 1.00 0.00 C ATOM 131 C CYS A 8 3.513 2.301 3.162 1.00 0.00 C ATOM 132 O CYS A 8 4.242 2.577 4.114 1.00 0.00 O ATOM 133 CB CYS A 8 1.410 1.212 4.069 1.00 0.00 C ATOM 134 SG CYS A 8 0.485 2.708 3.563 1.00 0.00 S ATOM 0 H CYS A 8 3.427 -0.259 4.634 1.00 0.00 H new ATOM 0 HA CYS A 8 2.275 0.837 2.183 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.770 0.334 3.987 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.706 1.294 5.115 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.624 2.781 4.237 1.00 0.00 H new ATOM 139 N SER A 9 3.467 3.011 2.041 1.00 0.00 N ATOM 140 CA SER A 9 4.175 4.302 1.870 1.00 0.00 C ATOM 141 C SER A 9 3.465 5.525 2.485 1.00 0.00 C ATOM 142 O SER A 9 3.877 6.664 2.275 1.00 0.00 O ATOM 143 CB SER A 9 4.451 4.535 0.380 1.00 0.00 C ATOM 144 OG SER A 9 3.240 4.395 -0.372 1.00 0.00 O ATOM 0 H SER A 9 2.941 2.719 1.217 1.00 0.00 H new ATOM 0 HA SER A 9 5.105 4.211 2.431 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.868 5.531 0.231 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.194 3.822 0.024 1.00 0.00 H new ATOM 0 HG SER A 9 3.426 4.547 -1.322 1.00 0.00 H new ATOM 150 N PHE A 10 2.480 5.248 3.341 1.00 0.00 N ATOM 151 CA PHE A 10 1.696 6.274 4.061 1.00 0.00 C ATOM 152 C PHE A 10 1.873 6.227 5.590 1.00 0.00 C ATOM 153 O PHE A 10 2.112 7.258 6.211 1.00 0.00 O ATOM 154 CB PHE A 10 0.211 6.108 3.731 1.00 0.00 C ATOM 155 CG PHE A 10 -0.405 7.378 3.149 1.00 0.00 C ATOM 156 CD1 PHE A 10 -0.714 8.448 3.984 1.00 0.00 C ATOM 157 CD2 PHE A 10 -0.794 7.398 1.817 1.00 0.00 C ATOM 158 CE1 PHE A 10 -1.422 9.532 3.485 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.504 8.484 1.318 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.818 9.551 2.152 1.00 0.00 C ATOM 0 H PHE A 10 2.194 4.294 3.562 1.00 0.00 H new ATOM 0 HA PHE A 10 2.073 7.240 3.724 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.089 5.291 3.020 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.329 5.827 4.635 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.403 8.434 5.018 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.545 6.571 1.169 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.666 10.362 4.132 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.812 8.499 0.283 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.370 10.395 1.765 1.00 0.00 H new ATOM 170 N CYS A 11 1.706 5.036 6.174 1.00 0.00 N ATOM 171 CA CYS A 11 1.765 4.854 7.615 1.00 0.00 C ATOM 172 C CYS A 11 2.961 3.958 7.938 1.00 0.00 C ATOM 173 O CYS A 11 3.202 3.634 9.099 1.00 0.00 O ATOM 174 CB CYS A 11 0.457 4.283 8.166 1.00 0.00 C ATOM 175 SG CYS A 11 0.310 2.515 7.717 1.00 0.00 S ATOM 0 H CYS A 11 1.527 4.176 5.655 1.00 0.00 H new ATOM 0 HA CYS A 11 1.896 5.821 8.102 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.429 4.395 9.250 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.390 4.840 7.766 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.372 1.890 8.631 1.00 0.00 H new ATOM 180 N LYS A 12 3.802 3.611 6.956 1.00 0.00 N ATOM 181 CA LYS A 12 4.972 2.702 7.094 1.00 0.00 C ATOM 182 C LYS A 12 4.718 1.317 7.729 1.00 0.00 C ATOM 183 O LYS A 12 5.596 0.694 8.330 1.00 0.00 O ATOM 184 CB LYS A 12 6.132 3.450 7.771 1.00 0.00 C ATOM 185 CG LYS A 12 7.447 3.271 7.001 1.00 0.00 C ATOM 186 CD LYS A 12 7.461 3.981 5.641 1.00 0.00 C ATOM 187 CE LYS A 12 7.551 5.504 5.779 1.00 0.00 C ATOM 188 NZ LYS A 12 7.496 6.165 4.468 1.00 0.00 N ATOM 0 H LYS A 12 3.692 3.962 6.005 1.00 0.00 H new ATOM 0 HA LYS A 12 5.236 2.431 6.072 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.891 4.511 7.839 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.255 3.085 8.791 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.269 3.650 7.608 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.628 2.207 6.848 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.307 3.621 5.055 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.557 3.722 5.089 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.733 5.863 6.404 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.479 5.771 6.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.559 7.195 4.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.291 5.839 3.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.599 5.929 3.998 1.00 0.00 H new ATOM 202 N ARG A 13 3.527 0.782 7.462 1.00 0.00 N ATOM 203 CA ARG A 13 3.087 -0.559 7.902 1.00 0.00 C ATOM 204 C ARG A 13 3.867 -1.713 7.257 1.00 0.00 C ATOM 205 O ARG A 13 4.429 -1.565 6.175 1.00 0.00 O ATOM 206 CB ARG A 13 1.607 -0.694 7.555 1.00 0.00 C ATOM 207 CG ARG A 13 0.701 -0.822 8.778 1.00 0.00 C ATOM 208 CD ARG A 13 0.719 -2.225 9.375 1.00 0.00 C ATOM 209 NE ARG A 13 -0.441 -2.332 10.273 1.00 0.00 N ATOM 210 CZ ARG A 13 -0.842 -3.419 10.934 1.00 0.00 C ATOM 211 NH1 ARG A 13 -0.139 -4.544 10.952 1.00 0.00 N ATOM 212 NH2 ARG A 13 -1.953 -3.366 11.654 1.00 0.00 N ATOM 0 H ARG A 13 2.817 1.275 6.920 1.00 0.00 H new ATOM 0 HA ARG A 13 3.273 -0.635 8.973 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.298 0.175 6.974 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.470 -1.568 6.919 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.016 -0.104 9.536 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.320 -0.563 8.498 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.667 -2.978 8.589 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.646 -2.398 9.922 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.997 -1.487 10.404 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.745 -4.601 10.447 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.483 -5.352 11.471 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.491 -2.501 11.698 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.270 -4.191 12.164 1.00 0.00 H new ATOM 226 N GLU A 14 3.802 -2.883 7.893 1.00 0.00 N ATOM 227 CA GLU A 14 4.502 -4.101 7.434 1.00 0.00 C ATOM 228 C GLU A 14 3.563 -5.304 7.252 1.00 0.00 C ATOM 229 O GLU A 14 2.749 -5.604 8.126 1.00 0.00 O ATOM 230 CB GLU A 14 5.668 -4.444 8.380 1.00 0.00 C ATOM 231 CG GLU A 14 5.254 -4.620 9.848 1.00 0.00 C ATOM 232 CD GLU A 14 5.700 -5.980 10.388 1.00 0.00 C ATOM 233 OE1 GLU A 14 4.967 -6.961 10.137 1.00 0.00 O ATOM 234 OE2 GLU A 14 6.784 -6.020 11.009 1.00 0.00 O ATOM 0 H GLU A 14 3.261 -3.022 8.747 1.00 0.00 H new ATOM 0 HA GLU A 14 4.904 -3.879 6.445 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.143 -5.362 8.035 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.417 -3.655 8.317 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.693 -3.825 10.450 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.172 -4.527 9.937 1.00 0.00 H new ATOM 241 N PHE A 15 3.701 -5.945 6.090 1.00 0.00 N ATOM 242 CA PHE A 15 2.939 -7.147 5.681 1.00 0.00 C ATOM 243 C PHE A 15 3.469 -7.839 4.418 1.00 0.00 C ATOM 244 O PHE A 15 3.407 -7.319 3.310 1.00 0.00 O ATOM 245 CB PHE A 15 1.435 -6.878 5.479 1.00 0.00 C ATOM 246 CG PHE A 15 1.057 -5.466 5.010 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.710 -4.858 3.941 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.338 -4.677 5.900 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.735 -3.477 3.819 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.336 -3.299 5.764 1.00 0.00 C ATOM 251 CZ PHE A 15 1.059 -2.698 4.744 1.00 0.00 C ATOM 0 H PHE A 15 4.365 -5.639 5.379 1.00 0.00 H new ATOM 0 HA PHE A 15 3.084 -7.817 6.529 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.053 -7.594 4.752 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.922 -7.075 6.420 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.202 -5.469 3.199 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.221 -5.140 6.700 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.277 -3.012 3.009 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.230 -2.691 6.454 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.095 -1.621 4.671 1.00 0.00 H new ATOM 261 N ARG A 16 4.056 -9.014 4.602 1.00 0.00 N ATOM 262 CA ARG A 16 4.380 -9.921 3.476 1.00 0.00 C ATOM 263 C ARG A 16 3.126 -10.377 2.698 1.00 0.00 C ATOM 264 O ARG A 16 3.134 -10.477 1.472 1.00 0.00 O ATOM 265 CB ARG A 16 5.097 -11.159 4.023 1.00 0.00 C ATOM 266 CG ARG A 16 6.483 -10.835 4.582 1.00 0.00 C ATOM 267 CD ARG A 16 6.788 -11.771 5.749 1.00 0.00 C ATOM 268 NE ARG A 16 8.184 -11.611 6.187 1.00 0.00 N ATOM 269 CZ ARG A 16 8.717 -12.120 7.299 1.00 0.00 C ATOM 270 NH1 ARG A 16 7.971 -12.590 8.292 1.00 0.00 N ATOM 271 NH2 ARG A 16 10.019 -12.008 7.516 1.00 0.00 N ATOM 0 H ARG A 16 4.324 -9.375 5.518 1.00 0.00 H new ATOM 0 HA ARG A 16 5.014 -9.367 2.784 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.489 -11.610 4.807 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.193 -11.899 3.229 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.237 -10.948 3.803 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.521 -9.797 4.914 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.114 -11.559 6.579 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.611 -12.804 5.450 1.00 0.00 H new ATOM 0 HE ARG A 16 8.799 -11.062 5.587 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.954 -12.569 8.220 1.00 0.00 H new ATOM 0 HH12 ARG A 16 8.415 -12.972 9.127 1.00 0.00 H new ATOM 0 HH21 ARG A 16 10.611 -11.534 6.834 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.430 -12.396 8.365 1.00 0.00 H new ATOM 285 N SER A 17 2.025 -10.525 3.432 1.00 0.00 N ATOM 286 CA SER A 17 0.753 -11.085 2.939 1.00 0.00 C ATOM 287 C SER A 17 -0.169 -10.079 2.232 1.00 0.00 C ATOM 288 O SER A 17 -0.621 -9.077 2.793 1.00 0.00 O ATOM 289 CB SER A 17 0.009 -11.767 4.094 1.00 0.00 C ATOM 290 OG SER A 17 -0.125 -10.875 5.208 1.00 0.00 O ATOM 0 H SER A 17 1.984 -10.253 4.414 1.00 0.00 H new ATOM 0 HA SER A 17 1.026 -11.808 2.170 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.977 -12.088 3.758 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.548 -12.663 4.402 1.00 0.00 H new ATOM 0 HG SER A 17 -0.604 -11.328 5.934 1.00 0.00 H new ATOM 296 N ALA A 18 -0.572 -10.501 1.037 1.00 0.00 N ATOM 297 CA ALA A 18 -1.563 -9.808 0.184 1.00 0.00 C ATOM 298 C ALA A 18 -2.879 -9.452 0.898 1.00 0.00 C ATOM 299 O ALA A 18 -3.361 -8.326 0.778 1.00 0.00 O ATOM 300 CB ALA A 18 -1.871 -10.707 -1.012 1.00 0.00 C ATOM 0 H ALA A 18 -0.215 -11.357 0.613 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.118 -8.858 -0.112 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.601 -10.217 -1.657 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.955 -10.891 -1.574 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.277 -11.655 -0.659 1.00 0.00 H new ATOM 306 N GLN A 19 -3.385 -10.401 1.691 1.00 0.00 N ATOM 307 CA GLN A 19 -4.570 -10.222 2.562 1.00 0.00 C ATOM 308 C GLN A 19 -4.514 -8.975 3.455 1.00 0.00 C ATOM 309 O GLN A 19 -5.451 -8.180 3.451 1.00 0.00 O ATOM 310 CB GLN A 19 -4.757 -11.481 3.419 1.00 0.00 C ATOM 311 CG GLN A 19 -5.671 -12.533 2.777 1.00 0.00 C ATOM 312 CD GLN A 19 -5.340 -12.827 1.311 1.00 0.00 C ATOM 313 OE1 GLN A 19 -4.264 -13.284 0.952 1.00 0.00 O ATOM 314 NE2 GLN A 19 -6.186 -12.338 0.428 1.00 0.00 N ATOM 0 H GLN A 19 -2.981 -11.336 1.753 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.424 -10.068 1.902 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.781 -11.928 3.610 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.171 -11.194 4.386 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.601 -13.459 3.348 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.704 -12.193 2.845 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.082 -11.959 0.735 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -5.946 -12.339 -0.563 1.00 0.00 H new ATOM 323 N ALA A 20 -3.343 -8.741 4.044 1.00 0.00 N ATOM 324 CA ALA A 20 -3.106 -7.551 4.880 1.00 0.00 C ATOM 325 C ALA A 20 -2.825 -6.291 4.042 1.00 0.00 C ATOM 326 O ALA A 20 -3.505 -5.289 4.241 1.00 0.00 O ATOM 327 CB ALA A 20 -1.986 -7.838 5.880 1.00 0.00 C ATOM 0 H ALA A 20 -2.536 -9.359 3.961 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.020 -7.337 5.434 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.814 -6.956 6.496 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.272 -8.675 6.517 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.072 -8.088 5.341 1.00 0.00 H new ATOM 333 N LEU A 21 -2.053 -6.435 2.962 1.00 0.00 N ATOM 334 CA LEU A 21 -1.692 -5.323 2.052 1.00 0.00 C ATOM 335 C LEU A 21 -2.923 -4.653 1.404 1.00 0.00 C ATOM 336 O LEU A 21 -3.209 -3.487 1.678 1.00 0.00 O ATOM 337 CB LEU A 21 -0.761 -5.846 0.946 1.00 0.00 C ATOM 338 CG LEU A 21 0.322 -4.891 0.410 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.764 -5.410 -0.959 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.055 -3.408 0.313 1.00 0.00 C ATOM 0 H LEU A 21 -1.653 -7.331 2.684 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.191 -4.567 2.656 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.263 -6.740 1.322 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.381 -6.156 0.105 1.00 0.00 H new ATOM 0 HG LEU A 21 1.122 -4.900 1.150 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.533 -4.753 -1.366 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.166 -6.418 -0.854 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.091 -5.430 -1.634 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.791 -2.842 -0.077 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.908 -3.292 -0.355 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.316 -3.033 1.303 1.00 0.00 H new ATOM 352 N GLY A 22 -3.688 -5.438 0.625 1.00 0.00 N ATOM 353 CA GLY A 22 -4.846 -4.943 -0.157 1.00 0.00 C ATOM 354 C GLY A 22 -5.896 -4.237 0.715 1.00 0.00 C ATOM 355 O GLY A 22 -6.191 -3.056 0.518 1.00 0.00 O ATOM 0 H GLY A 22 -3.524 -6.439 0.516 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.493 -4.252 -0.923 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.314 -5.781 -0.674 1.00 0.00 H new ATOM 359 N GLY A 23 -6.292 -4.943 1.784 1.00 0.00 N ATOM 360 CA GLY A 23 -7.217 -4.411 2.806 1.00 0.00 C ATOM 361 C GLY A 23 -6.688 -3.158 3.525 1.00 0.00 C ATOM 362 O GLY A 23 -7.461 -2.261 3.859 1.00 0.00 O ATOM 0 H GLY A 23 -5.983 -5.898 1.968 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.170 -4.173 2.333 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.414 -5.188 3.545 1.00 0.00 H new ATOM 366 N HIS A 24 -5.363 -3.036 3.626 1.00 0.00 N ATOM 367 CA HIS A 24 -4.747 -1.982 4.412 1.00 0.00 C ATOM 368 C HIS A 24 -4.874 -0.649 3.675 1.00 0.00 C ATOM 369 O HIS A 24 -5.017 0.401 4.300 1.00 0.00 O ATOM 370 CB HIS A 24 -3.296 -2.336 4.752 1.00 0.00 C ATOM 371 CG HIS A 24 -2.485 -1.171 5.264 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.782 -0.509 6.442 1.00 0.00 N ATOM 373 CD2 HIS A 24 -1.381 -0.557 4.745 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.893 0.458 6.614 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.026 0.427 5.560 1.00 0.00 N ATOM 0 H HIS A 24 -4.699 -3.661 3.168 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.269 -1.881 5.363 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.292 -3.126 5.503 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.813 -2.739 3.862 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.554 -0.728 7.071 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.882 -0.827 3.826 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.860 1.150 7.443 1.00 0.00 H new ATOM 383 N MET A 25 -4.675 -0.703 2.358 1.00 0.00 N ATOM 384 CA MET A 25 -4.884 0.454 1.467 1.00 0.00 C ATOM 385 C MET A 25 -6.326 0.986 1.508 1.00 0.00 C ATOM 386 O MET A 25 -6.525 2.199 1.528 1.00 0.00 O ATOM 387 CB MET A 25 -4.485 0.100 0.033 1.00 0.00 C ATOM 388 CG MET A 25 -3.457 1.108 -0.488 1.00 0.00 C ATOM 389 SD MET A 25 -4.075 2.832 -0.548 1.00 0.00 S ATOM 390 CE MET A 25 -2.612 3.695 -0.017 1.00 0.00 C ATOM 0 H MET A 25 -4.365 -1.545 1.873 1.00 0.00 H new ATOM 0 HA MET A 25 -4.243 1.256 1.834 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.068 -0.907 0.001 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.366 0.101 -0.609 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.572 1.071 0.147 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.144 0.809 -1.488 1.00 0.00 H new ATOM 0 HE1 MET A 25 -2.810 4.767 0.005 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.332 3.357 0.981 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.797 3.490 -0.711 1.00 0.00 H new ATOM 400 N ASN A 26 -7.286 0.081 1.698 1.00 0.00 N ATOM 401 CA ASN A 26 -8.717 0.417 1.864 1.00 0.00 C ATOM 402 C ASN A 26 -8.975 1.349 3.067 1.00 0.00 C ATOM 403 O ASN A 26 -9.679 2.346 2.919 1.00 0.00 O ATOM 404 CB ASN A 26 -9.522 -0.883 1.972 1.00 0.00 C ATOM 405 CG ASN A 26 -11.036 -0.661 2.053 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.624 -0.535 3.116 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.698 -0.666 0.918 1.00 0.00 N ATOM 0 H ASN A 26 -7.099 -0.921 1.743 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.044 0.977 0.988 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.301 -1.511 1.109 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.195 -1.431 2.856 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.713 -0.564 0.919 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.197 -0.772 0.036 1.00 0.00 H new ATOM 414 N VAL A 27 -8.305 1.093 4.196 1.00 0.00 N ATOM 415 CA VAL A 27 -8.397 1.984 5.374 1.00 0.00 C ATOM 416 C VAL A 27 -7.848 3.406 5.110 1.00 0.00 C ATOM 417 O VAL A 27 -8.298 4.360 5.748 1.00 0.00 O ATOM 418 CB VAL A 27 -7.846 1.320 6.657 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.324 1.383 6.836 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.564 1.867 7.894 1.00 0.00 C ATOM 0 H VAL A 27 -7.696 0.285 4.326 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.460 2.138 5.562 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.060 0.258 6.536 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.046 0.888 7.767 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.838 0.881 5.999 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.004 2.425 6.869 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.164 1.389 8.788 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.409 2.944 7.958 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.631 1.658 7.817 1.00 0.00 H new ATOM 430 N HIS A 28 -6.924 3.542 4.153 1.00 0.00 N ATOM 431 CA HIS A 28 -6.386 4.831 3.755 1.00 0.00 C ATOM 432 C HIS A 28 -7.340 5.502 2.766 1.00 0.00 C ATOM 433 O HIS A 28 -6.956 5.805 1.635 1.00 0.00 O ATOM 434 CB HIS A 28 -4.967 4.680 3.202 1.00 0.00 C ATOM 435 CG HIS A 28 -3.974 4.137 4.200 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.504 4.879 5.271 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.365 2.919 4.282 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.653 4.133 5.958 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.568 2.917 5.342 1.00 0.00 N ATOM 0 H HIS A 28 -6.532 2.755 3.636 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.306 5.481 4.626 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.994 4.019 2.336 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.620 5.652 2.851 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.769 5.839 5.493 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.508 2.095 3.599 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.120 4.433 6.848 1.00 0.00 H new ATOM 447 N ARG A 29 -8.637 5.530 3.094 1.00 0.00 N ATOM 448 CA ARG A 29 -9.714 6.216 2.332 1.00 0.00 C ATOM 449 C ARG A 29 -11.073 6.185 3.054 1.00 0.00 C ATOM 450 O ARG A 29 -11.952 5.368 2.776 1.00 0.00 O ATOM 451 CB ARG A 29 -9.852 5.677 0.898 1.00 0.00 C ATOM 452 CG ARG A 29 -9.364 6.732 -0.102 1.00 0.00 C ATOM 453 CD ARG A 29 -8.928 6.150 -1.453 1.00 0.00 C ATOM 454 NE ARG A 29 -10.055 5.551 -2.194 1.00 0.00 N ATOM 455 CZ ARG A 29 -10.717 6.110 -3.210 1.00 0.00 C ATOM 456 NH1 ARG A 29 -10.611 7.403 -3.494 1.00 0.00 N ATOM 457 NH2 ARG A 29 -11.648 5.419 -3.851 1.00 0.00 N ATOM 0 H ARG A 29 -8.990 5.060 3.928 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.403 7.259 2.270 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.272 4.761 0.786 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.892 5.422 0.694 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.161 7.457 -0.269 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.527 7.275 0.336 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.476 6.937 -2.057 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.160 5.394 -1.290 1.00 0.00 H new ATOM 0 HE ARG A 29 -10.357 4.621 -1.902 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.009 8.002 -2.928 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -11.131 7.797 -4.278 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -11.858 4.462 -3.568 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.155 5.844 -4.627 1.00 0.00 H new ATOM 471 N ARG A 30 -11.223 7.146 3.967 1.00 0.00 N ATOM 472 CA ARG A 30 -12.428 7.345 4.809 1.00 0.00 C ATOM 473 C ARG A 30 -12.344 8.641 5.637 1.00 0.00 C ATOM 474 O ARG A 30 -11.282 9.253 5.751 1.00 0.00 O ATOM 475 CB ARG A 30 -12.675 6.161 5.766 1.00 0.00 C ATOM 476 CG ARG A 30 -11.560 5.955 6.797 1.00 0.00 C ATOM 477 CD ARG A 30 -12.042 5.093 7.962 1.00 0.00 C ATOM 478 NE ARG A 30 -10.964 5.029 8.962 1.00 0.00 N ATOM 479 CZ ARG A 30 -11.093 5.084 10.292 1.00 0.00 C ATOM 480 NH1 ARG A 30 -12.259 5.243 10.900 1.00 0.00 N ATOM 481 NH2 ARG A 30 -10.015 4.990 11.054 1.00 0.00 N ATOM 0 H ARG A 30 -10.494 7.834 4.155 1.00 0.00 H new ATOM 0 HA ARG A 30 -13.263 7.416 4.112 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -13.617 6.321 6.291 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -12.787 5.249 5.179 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -10.702 5.481 6.320 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.223 6.922 7.171 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.944 5.518 8.402 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -12.298 4.092 7.614 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.015 4.932 8.601 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -13.113 5.330 10.350 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.302 5.278 11.918 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.096 4.877 10.626 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.103 5.031 12.069 1.00 0.00 H new ATOM 495 N ASP A 31 -13.488 9.036 6.199 1.00 0.00 N ATOM 496 CA ASP A 31 -13.570 10.147 7.168 1.00 0.00 C ATOM 497 C ASP A 31 -13.377 9.625 8.602 1.00 0.00 C ATOM 498 O ASP A 31 -14.068 8.697 9.023 1.00 0.00 O ATOM 499 CB ASP A 31 -14.914 10.885 7.026 1.00 0.00 C ATOM 500 CG ASP A 31 -16.142 10.047 7.410 1.00 0.00 C ATOM 501 OD1 ASP A 31 -16.470 9.136 6.617 1.00 0.00 O ATOM 502 OD2 ASP A 31 -16.682 10.304 8.507 1.00 0.00 O ATOM 0 H ASP A 31 -14.388 8.599 6.000 1.00 0.00 H new ATOM 0 HA ASP A 31 -12.770 10.856 6.955 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -14.891 11.780 7.648 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -15.025 11.218 5.994 1.00 0.00 H new ATOM 507 N ARG A 32 -12.580 10.354 9.378 1.00 0.00 N ATOM 508 CA ARG A 32 -12.262 9.969 10.765 1.00 0.00 C ATOM 509 C ARG A 32 -13.177 10.711 11.752 1.00 0.00 C ATOM 510 O ARG A 32 -12.990 11.893 12.041 1.00 0.00 O ATOM 511 CB ARG A 32 -10.778 10.258 11.038 1.00 0.00 C ATOM 512 CG ARG A 32 -10.095 9.185 11.894 1.00 0.00 C ATOM 513 CD ARG A 32 -10.652 9.081 13.318 1.00 0.00 C ATOM 514 NE ARG A 32 -9.975 7.977 14.021 1.00 0.00 N ATOM 515 CZ ARG A 32 -10.497 6.781 14.307 1.00 0.00 C ATOM 516 NH1 ARG A 32 -11.730 6.440 13.948 1.00 0.00 N ATOM 517 NH2 ARG A 32 -9.773 5.885 14.960 1.00 0.00 N ATOM 0 H ARG A 32 -12.136 11.221 9.075 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.439 8.902 10.903 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -10.251 10.343 10.087 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -10.690 11.222 11.539 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.201 8.219 11.401 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.028 9.401 11.946 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.496 10.018 13.852 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.727 8.905 13.289 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.013 8.142 14.318 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.313 7.101 13.435 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.093 5.517 14.185 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.819 6.109 15.243 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.169 4.971 15.180 1.00 0.00 H new ATOM 531 N ALA A 33 -14.291 10.047 12.053 1.00 0.00 N ATOM 532 CA ALA A 33 -15.307 10.527 13.011 1.00 0.00 C ATOM 533 C ALA A 33 -14.893 10.329 14.481 1.00 0.00 C ATOM 534 O ALA A 33 -14.312 9.308 14.848 1.00 0.00 O ATOM 535 CB ALA A 33 -16.633 9.813 12.733 1.00 0.00 C ATOM 0 H ALA A 33 -14.525 9.146 11.636 1.00 0.00 H new ATOM 0 HA ALA A 33 -15.413 11.602 12.866 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -17.389 10.162 13.437 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -16.957 10.030 11.715 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -16.498 8.738 12.849 1.00 0.00 H new ATOM 541 N ARG A 34 -15.275 11.305 15.305 1.00 0.00 N ATOM 542 CA ARG A 34 -14.981 11.342 16.755 1.00 0.00 C ATOM 543 C ARG A 34 -16.158 11.908 17.570 1.00 0.00 C ATOM 544 O ARG A 34 -16.995 12.625 17.028 1.00 0.00 O ATOM 545 CB ARG A 34 -13.671 12.117 17.004 1.00 0.00 C ATOM 546 CG ARG A 34 -13.680 13.589 16.563 1.00 0.00 C ATOM 547 CD ARG A 34 -14.045 14.558 17.696 1.00 0.00 C ATOM 548 NE ARG A 34 -12.933 14.698 18.659 1.00 0.00 N ATOM 549 CZ ARG A 34 -11.807 15.397 18.484 1.00 0.00 C ATOM 550 NH1 ARG A 34 -11.616 16.179 17.429 1.00 0.00 N ATOM 551 NH2 ARG A 34 -10.872 15.398 19.421 1.00 0.00 N ATOM 0 H ARG A 34 -15.809 12.113 14.986 1.00 0.00 H new ATOM 0 HA ARG A 34 -14.843 10.319 17.105 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -13.442 12.076 18.069 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -12.862 11.605 16.484 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -12.696 13.851 16.173 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -14.390 13.712 15.745 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -14.292 15.534 17.278 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -14.934 14.198 18.213 1.00 0.00 H new ATOM 0 HE ARG A 34 -13.035 14.211 19.549 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -12.342 16.262 16.717 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -10.743 16.697 17.330 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -11.010 14.864 20.279 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -10.014 15.932 19.285 1.00 0.00 H new ATOM 565 N LEU A 35 -16.183 11.553 18.859 1.00 0.00 N ATOM 566 CA LEU A 35 -17.162 12.013 19.875 1.00 0.00 C ATOM 567 C LEU A 35 -18.623 11.620 19.570 1.00 0.00 C ATOM 568 O LEU A 35 -19.322 12.257 18.787 1.00 0.00 O ATOM 569 CB LEU A 35 -17.032 13.528 20.113 1.00 0.00 C ATOM 570 CG LEU A 35 -17.881 14.051 21.278 1.00 0.00 C ATOM 571 CD1 LEU A 35 -17.253 13.699 22.628 1.00 0.00 C ATOM 572 CD2 LEU A 35 -18.098 15.559 21.138 1.00 0.00 C ATOM 0 H LEU A 35 -15.495 10.909 19.249 1.00 0.00 H new ATOM 0 HA LEU A 35 -16.907 11.483 20.793 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -15.986 13.767 20.303 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -17.319 14.054 19.203 1.00 0.00 H new ATOM 0 HG LEU A 35 -18.854 13.561 21.241 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -17.880 14.084 23.432 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -17.170 12.616 22.719 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -16.261 14.146 22.695 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -18.702 15.919 21.971 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -17.134 16.067 21.143 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -18.613 15.767 20.200 1.00 0.00 H new ATOM 584 N ARG A 36 -19.112 10.666 20.357 1.00 0.00 N ATOM 585 CA ARG A 36 -20.465 10.112 20.154 1.00 0.00 C ATOM 586 C ARG A 36 -21.404 10.461 21.320 1.00 0.00 C ATOM 587 O ARG A 36 -21.382 9.824 22.371 1.00 0.00 O ATOM 588 CB ARG A 36 -20.347 8.597 19.944 1.00 0.00 C ATOM 589 CG ARG A 36 -21.410 8.037 18.992 1.00 0.00 C ATOM 590 CD ARG A 36 -21.249 8.619 17.582 1.00 0.00 C ATOM 591 NE ARG A 36 -21.765 7.677 16.574 1.00 0.00 N ATOM 592 CZ ARG A 36 -21.052 6.730 15.956 1.00 0.00 C ATOM 593 NH1 ARG A 36 -19.762 6.540 16.202 1.00 0.00 N ATOM 594 NH2 ARG A 36 -21.628 5.949 15.055 1.00 0.00 N ATOM 0 H ARG A 36 -18.602 10.256 21.140 1.00 0.00 H new ATOM 0 HA ARG A 36 -20.912 10.562 19.267 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -19.357 8.367 19.550 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -20.431 8.095 20.908 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -21.331 6.951 18.952 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -22.404 8.270 19.374 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -21.783 9.567 17.510 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -20.198 8.830 17.387 1.00 0.00 H new ATOM 0 HE ARG A 36 -22.751 7.754 16.326 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -19.281 7.127 16.883 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -19.252 5.807 15.710 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -22.616 6.070 14.832 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -21.084 5.227 14.584 1.00 0.00 H new ATOM 608 N LEU A 37 -22.043 11.616 21.150 1.00 0.00 N ATOM 609 CA LEU A 37 -23.076 12.169 22.066 1.00 0.00 C ATOM 610 C LEU A 37 -23.874 13.357 21.491 1.00 0.00 C ATOM 611 O LEU A 37 -23.319 14.030 20.593 1.00 0.00 O ATOM 612 CB LEU A 37 -22.511 12.518 23.456 1.00 0.00 C ATOM 613 CG LEU A 37 -21.252 13.397 23.491 1.00 0.00 C ATOM 614 CD1 LEU A 37 -21.569 14.889 23.358 1.00 0.00 C ATOM 615 CD2 LEU A 37 -20.481 13.126 24.783 1.00 0.00 C ATOM 0 H LEU A 37 -21.861 12.223 20.351 1.00 0.00 H new ATOM 0 HA LEU A 37 -23.788 11.351 22.179 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -23.293 13.022 24.024 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -22.289 11.586 23.976 1.00 0.00 H new ATOM 0 HG LEU A 37 -20.640 13.133 22.629 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -20.642 15.462 23.389 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -22.076 15.070 22.410 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -22.215 15.198 24.180 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -19.587 13.749 24.810 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -21.113 13.360 25.640 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -20.193 12.075 24.821 1.00 0.00 H new HETATM 627 N NH2 A 38 -25.080 13.653 21.926 1.00 0.00 N TER 630 NH2 A 38 HETATM 631 ZN ZN A 64 0.000 0.000 0.000 1.00 0.35 ZN