USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 493 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 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -136:sc= 0 (180deg=-1.02) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 130:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0259) USER MOD Single : A 35 SER OG : rot 180:sc= 0.00745 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 166:sc=-0.00798 (180deg=-0.148) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 MET CE :methyl 145:sc= -0.0307 (180deg=-0.158) USER MOD Single : A 58 ASN : amide:sc= -0.653 X(o=-0.65,f=-0.58) USER MOD Single : A 61 THR OG1 : rot -179:sc= -1.85! USER MOD Single : A 67 ASN : amide:sc= -0.0189 X(o=-0.019,f=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 27:sc= 0.761 USER MOD ----------------------------------------------------------------- ATOM 78 N PRO A 9 -2.769 -11.174 8.133 1.00 0.00 N ATOM 79 CA PRO A 9 -4.029 -10.950 8.848 1.00 0.00 C ATOM 80 C PRO A 9 -5.247 -11.297 7.998 1.00 0.00 C ATOM 81 O PRO A 9 -5.166 -11.426 6.777 1.00 0.00 O ATOM 82 CB PRO A 9 -4.000 -9.451 9.156 1.00 0.00 C ATOM 83 CG PRO A 9 -3.121 -8.865 8.106 1.00 0.00 C ATOM 84 CD PRO A 9 -2.086 -9.912 7.799 1.00 0.00 C ATOM 0 HA PRO A 9 -4.113 -11.579 9.734 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.001 -9.020 9.120 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.606 -9.260 10.154 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.695 -8.610 7.215 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.653 -7.945 8.458 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.784 -9.883 6.752 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.184 -9.773 8.395 1.00 0.00 H new ATOM 92 N PRO A 10 -6.405 -11.453 8.659 1.00 0.00 N ATOM 93 CA PRO A 10 -7.661 -11.786 7.984 1.00 0.00 C ATOM 94 C PRO A 10 -8.187 -10.632 7.135 1.00 0.00 C ATOM 95 O PRO A 10 -8.918 -10.844 6.168 1.00 0.00 O ATOM 96 CB PRO A 10 -8.620 -12.077 9.141 1.00 0.00 C ATOM 97 CG PRO A 10 -8.068 -11.310 10.292 1.00 0.00 C ATOM 98 CD PRO A 10 -6.574 -11.314 10.116 1.00 0.00 C ATOM 0 HA PRO A 10 -7.542 -12.619 7.291 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.635 -11.759 8.903 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.664 -13.144 9.360 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.456 -10.292 10.304 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.350 -11.770 11.239 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.123 -10.394 10.487 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.108 -12.138 10.656 1.00 0.00 H new ATOM 106 N TRP A 11 -7.810 -9.414 7.504 1.00 0.00 N ATOM 107 CA TRP A 11 -8.244 -8.227 6.775 1.00 0.00 C ATOM 108 C TRP A 11 -7.417 -8.034 5.508 1.00 0.00 C ATOM 109 O TRP A 11 -7.825 -7.319 4.594 1.00 0.00 O ATOM 110 CB TRP A 11 -8.133 -6.988 7.666 1.00 0.00 C ATOM 111 CG TRP A 11 -6.729 -6.687 8.093 1.00 0.00 C ATOM 112 CD1 TRP A 11 -6.169 -6.947 9.311 1.00 0.00 C ATOM 113 CD2 TRP A 11 -5.707 -6.066 7.304 1.00 0.00 C ATOM 114 NE1 TRP A 11 -4.861 -6.526 9.326 1.00 0.00 N ATOM 115 CE2 TRP A 11 -4.553 -5.984 8.107 1.00 0.00 C ATOM 116 CE3 TRP A 11 -5.655 -5.575 5.997 1.00 0.00 C ATOM 117 CZ2 TRP A 11 -3.364 -5.427 7.645 1.00 0.00 C ATOM 118 CZ3 TRP A 11 -4.473 -5.025 5.539 1.00 0.00 C ATOM 119 CH2 TRP A 11 -3.340 -4.954 6.361 1.00 0.00 C ATOM 0 H TRP A 11 -7.205 -9.222 8.303 1.00 0.00 H new ATOM 0 HA TRP A 11 -9.286 -8.367 6.488 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -8.535 -6.127 7.131 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -8.752 -7.130 8.552 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -6.679 -7.415 10.140 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.223 -6.605 10.118 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -6.523 -5.624 5.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.491 -5.370 8.278 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -4.421 -4.643 4.530 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -2.431 -4.518 5.974 1.00 0.00 H new ATOM 130 N ALA A 12 -6.254 -8.675 5.462 1.00 0.00 N ATOM 131 CA ALA A 12 -5.372 -8.574 4.307 1.00 0.00 C ATOM 132 C ALA A 12 -5.901 -9.399 3.139 1.00 0.00 C ATOM 133 O ALA A 12 -6.540 -10.436 3.318 1.00 0.00 O ATOM 134 CB ALA A 12 -3.965 -9.022 4.676 1.00 0.00 C ATOM 0 H ALA A 12 -5.901 -9.270 6.212 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.340 -7.530 3.996 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.317 -8.941 3.803 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.579 -8.388 5.475 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.990 -10.058 5.015 1.00 0.00 H new ATOM 140 N PRO A 13 -5.631 -8.929 1.912 1.00 0.00 N ATOM 141 CA PRO A 13 -6.072 -9.609 0.690 1.00 0.00 C ATOM 142 C PRO A 13 -5.332 -10.921 0.456 1.00 0.00 C ATOM 143 O PRO A 13 -4.106 -10.978 0.553 1.00 0.00 O ATOM 144 CB PRO A 13 -5.739 -8.603 -0.415 1.00 0.00 C ATOM 145 CG PRO A 13 -4.627 -7.783 0.142 1.00 0.00 C ATOM 146 CD PRO A 13 -4.877 -7.699 1.623 1.00 0.00 C ATOM 0 HA PRO A 13 -7.126 -9.882 0.734 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.437 -9.108 -1.333 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.602 -7.985 -0.661 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.661 -8.243 -0.065 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.611 -6.790 -0.308 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.945 -7.658 2.186 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.447 -6.807 1.884 1.00 0.00 H new ATOM 154 N ARG A 14 -6.083 -11.972 0.149 1.00 0.00 N ATOM 155 CA ARG A 14 -5.498 -13.285 -0.098 1.00 0.00 C ATOM 156 C ARG A 14 -4.137 -13.154 -0.775 1.00 0.00 C ATOM 157 O ARG A 14 -3.169 -13.798 -0.375 1.00 0.00 O ATOM 158 CB ARG A 14 -6.433 -14.129 -0.965 1.00 0.00 C ATOM 159 CG ARG A 14 -7.116 -13.341 -2.071 1.00 0.00 C ATOM 160 CD ARG A 14 -8.486 -13.914 -2.400 1.00 0.00 C ATOM 161 NE ARG A 14 -9.350 -12.930 -3.044 1.00 0.00 N ATOM 162 CZ ARG A 14 -10.474 -13.243 -3.682 1.00 0.00 C ATOM 163 NH1 ARG A 14 -10.866 -14.507 -3.757 1.00 0.00 N ATOM 164 NH2 ARG A 14 -11.207 -12.291 -4.244 1.00 0.00 N ATOM 0 H ARG A 14 -7.099 -11.941 0.065 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.360 -13.781 0.863 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.864 -14.945 -1.410 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.194 -14.581 -0.329 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.220 -12.300 -1.766 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.492 -13.351 -2.965 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.370 -14.778 -3.054 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.960 -14.269 -1.485 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.077 -11.948 -3.002 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -10.305 -15.241 -3.325 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.728 -14.745 -4.247 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.909 -11.317 -4.187 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -12.069 -12.533 -4.733 1.00 0.00 H new ATOM 178 N SER A 15 -4.073 -12.315 -1.805 1.00 0.00 N ATOM 179 CA SER A 15 -2.832 -12.102 -2.540 1.00 0.00 C ATOM 180 C SER A 15 -2.711 -10.650 -2.995 1.00 0.00 C ATOM 181 O SER A 15 -3.666 -9.879 -2.906 1.00 0.00 O ATOM 182 CB SER A 15 -2.766 -13.034 -3.753 1.00 0.00 C ATOM 183 OG SER A 15 -2.483 -14.366 -3.357 1.00 0.00 O ATOM 0 H SER A 15 -4.865 -11.773 -2.149 1.00 0.00 H new ATOM 0 HA SER A 15 -2.001 -12.326 -1.871 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.714 -13.004 -4.291 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.997 -12.685 -4.443 1.00 0.00 H new ATOM 0 HG SER A 15 -2.448 -14.942 -4.149 1.00 0.00 H new ATOM 189 N TYR A 16 -1.531 -10.286 -3.483 1.00 0.00 N ATOM 190 CA TYR A 16 -1.282 -8.928 -3.948 1.00 0.00 C ATOM 191 C TYR A 16 -0.068 -8.881 -4.872 1.00 0.00 C ATOM 192 O TYR A 16 0.702 -9.838 -4.952 1.00 0.00 O ATOM 193 CB TYR A 16 -1.070 -7.989 -2.760 1.00 0.00 C ATOM 194 CG TYR A 16 -0.193 -8.574 -1.675 1.00 0.00 C ATOM 195 CD1 TYR A 16 1.192 -8.506 -1.763 1.00 0.00 C ATOM 196 CD2 TYR A 16 -0.749 -9.193 -0.563 1.00 0.00 C ATOM 197 CE1 TYR A 16 1.997 -9.040 -0.775 1.00 0.00 C ATOM 198 CE2 TYR A 16 0.047 -9.728 0.430 1.00 0.00 C ATOM 199 CZ TYR A 16 1.421 -9.651 0.318 1.00 0.00 C ATOM 200 OH TYR A 16 2.219 -10.181 1.306 1.00 0.00 O ATOM 0 H TYR A 16 -0.731 -10.913 -3.567 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.156 -8.599 -4.510 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.623 -7.061 -3.116 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.039 -7.732 -2.333 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.647 -8.028 -2.618 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.823 -9.257 -0.473 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.072 -8.979 -0.859 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.402 -10.204 1.289 1.00 0.00 H new ATOM 0 HH TYR A 16 1.656 -10.574 2.005 1.00 0.00 H new ATOM 210 N LEU A 17 0.095 -7.761 -5.567 1.00 0.00 N ATOM 211 CA LEU A 17 1.216 -7.587 -6.484 1.00 0.00 C ATOM 212 C LEU A 17 2.539 -7.560 -5.728 1.00 0.00 C ATOM 213 O LEU A 17 3.436 -8.357 -6.001 1.00 0.00 O ATOM 214 CB LEU A 17 1.047 -6.295 -7.286 1.00 0.00 C ATOM 215 CG LEU A 17 -0.115 -6.268 -8.281 1.00 0.00 C ATOM 216 CD1 LEU A 17 -0.227 -4.899 -8.934 1.00 0.00 C ATOM 217 CD2 LEU A 17 0.060 -7.353 -9.333 1.00 0.00 C ATOM 0 H LEU A 17 -0.534 -6.960 -5.513 1.00 0.00 H new ATOM 0 HA LEU A 17 1.228 -8.435 -7.169 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.918 -5.470 -6.585 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.971 -6.107 -7.832 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.040 -6.463 -7.738 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.059 -4.899 -9.638 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.400 -4.143 -8.168 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.698 -4.672 -9.465 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.775 -7.320 -10.033 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.992 -7.189 -9.873 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.088 -8.329 -8.848 1.00 0.00 H new ATOM 229 N GLU A 18 2.653 -6.640 -4.775 1.00 0.00 N ATOM 230 CA GLU A 18 3.868 -6.511 -3.979 1.00 0.00 C ATOM 231 C GLU A 18 3.558 -5.928 -2.603 1.00 0.00 C ATOM 232 O GLU A 18 2.398 -5.704 -2.259 1.00 0.00 O ATOM 233 CB GLU A 18 4.888 -5.630 -4.702 1.00 0.00 C ATOM 234 CG GLU A 18 4.513 -4.157 -4.721 1.00 0.00 C ATOM 235 CD GLU A 18 5.492 -3.317 -5.519 1.00 0.00 C ATOM 236 OE1 GLU A 18 6.585 -3.826 -5.843 1.00 0.00 O ATOM 237 OE2 GLU A 18 5.163 -2.149 -5.820 1.00 0.00 O ATOM 0 H GLU A 18 1.919 -5.973 -4.536 1.00 0.00 H new ATOM 0 HA GLU A 18 4.291 -7.507 -3.845 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.859 -5.743 -4.221 1.00 0.00 H new ATOM 0 HB3 GLU A 18 4.998 -5.982 -5.728 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.515 -4.045 -5.144 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.469 -3.784 -3.698 1.00 0.00 H new ATOM 244 N LYS A 19 4.604 -5.684 -1.822 1.00 0.00 N ATOM 245 CA LYS A 19 4.447 -5.125 -0.485 1.00 0.00 C ATOM 246 C LYS A 19 5.298 -3.871 -0.315 1.00 0.00 C ATOM 247 O LYS A 19 6.517 -3.911 -0.477 1.00 0.00 O ATOM 248 CB LYS A 19 4.831 -6.162 0.573 1.00 0.00 C ATOM 249 CG LYS A 19 4.847 -5.612 1.988 1.00 0.00 C ATOM 250 CD LYS A 19 5.762 -6.422 2.891 1.00 0.00 C ATOM 251 CE LYS A 19 5.300 -6.374 4.339 1.00 0.00 C ATOM 252 NZ LYS A 19 4.224 -7.367 4.611 1.00 0.00 N ATOM 0 H LYS A 19 5.571 -5.865 -2.092 1.00 0.00 H new ATOM 0 HA LYS A 19 3.400 -4.852 -0.354 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.130 -6.995 0.524 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.817 -6.561 0.337 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.177 -4.573 1.972 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.835 -5.619 2.393 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.788 -7.457 2.550 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.779 -6.037 2.820 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.147 -6.567 4.997 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.937 -5.373 4.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.477 -6.922 5.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.822 -7.699 3.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.621 -8.175 5.131 1.00 0.00 H new ATOM 266 N VAL A 20 4.646 -2.759 0.013 1.00 0.00 N ATOM 267 CA VAL A 20 5.346 -1.494 0.209 1.00 0.00 C ATOM 268 C VAL A 20 5.120 -0.952 1.615 1.00 0.00 C ATOM 269 O VAL A 20 4.249 -1.429 2.343 1.00 0.00 O ATOM 270 CB VAL A 20 4.890 -0.438 -0.816 1.00 0.00 C ATOM 271 CG1 VAL A 20 5.201 -0.896 -2.232 1.00 0.00 C ATOM 272 CG2 VAL A 20 3.403 -0.148 -0.655 1.00 0.00 C ATOM 0 H VAL A 20 3.636 -2.708 0.148 1.00 0.00 H new ATOM 0 HA VAL A 20 6.408 -1.694 0.067 1.00 0.00 H new ATOM 0 HB VAL A 20 5.441 0.484 -0.630 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.871 -0.136 -2.941 1.00 0.00 H new ATOM 0 HG12 VAL A 20 6.275 -1.049 -2.337 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.680 -1.832 -2.434 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.097 0.600 -1.386 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.834 -1.064 -0.813 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.212 0.228 0.350 1.00 0.00 H new ATOM 282 N VAL A 21 5.910 0.048 1.993 1.00 0.00 N ATOM 283 CA VAL A 21 5.796 0.656 3.313 1.00 0.00 C ATOM 284 C VAL A 21 5.813 2.178 3.220 1.00 0.00 C ATOM 285 O VAL A 21 6.607 2.755 2.479 1.00 0.00 O ATOM 286 CB VAL A 21 6.936 0.196 4.242 1.00 0.00 C ATOM 287 CG1 VAL A 21 8.274 0.727 3.749 1.00 0.00 C ATOM 288 CG2 VAL A 21 6.670 0.646 5.672 1.00 0.00 C ATOM 0 H VAL A 21 6.636 0.454 1.403 1.00 0.00 H new ATOM 0 HA VAL A 21 4.843 0.331 3.731 1.00 0.00 H new ATOM 0 HB VAL A 21 6.977 -0.893 4.228 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.067 0.392 4.418 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.465 0.353 2.743 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.249 1.817 3.733 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.484 0.313 6.316 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.603 1.733 5.705 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.732 0.214 6.021 1.00 0.00 H new ATOM 298 N ALA A 22 4.930 2.820 3.978 1.00 0.00 N ATOM 299 CA ALA A 22 4.845 4.276 3.983 1.00 0.00 C ATOM 300 C ALA A 22 6.047 4.893 4.692 1.00 0.00 C ATOM 301 O ALA A 22 6.272 4.650 5.877 1.00 0.00 O ATOM 302 CB ALA A 22 3.550 4.725 4.643 1.00 0.00 C ATOM 0 H ALA A 22 4.264 2.356 4.596 1.00 0.00 H new ATOM 0 HA ALA A 22 4.851 4.621 2.949 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.499 5.814 4.640 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.701 4.320 4.092 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.521 4.363 5.671 1.00 0.00 H new ATOM 308 N ILE A 23 6.813 5.693 3.956 1.00 0.00 N ATOM 309 CA ILE A 23 7.990 6.346 4.516 1.00 0.00 C ATOM 310 C ILE A 23 7.678 7.779 4.933 1.00 0.00 C ATOM 311 O ILE A 23 8.497 8.444 5.569 1.00 0.00 O ATOM 312 CB ILE A 23 9.158 6.357 3.513 1.00 0.00 C ATOM 313 CG1 ILE A 23 8.699 6.930 2.170 1.00 0.00 C ATOM 314 CG2 ILE A 23 9.716 4.954 3.333 1.00 0.00 C ATOM 315 CD1 ILE A 23 9.836 7.220 1.216 1.00 0.00 C ATOM 0 H ILE A 23 6.640 5.904 2.973 1.00 0.00 H new ATOM 0 HA ILE A 23 8.282 5.771 5.395 1.00 0.00 H new ATOM 0 HB ILE A 23 9.950 6.993 3.907 1.00 0.00 H new ATOM 0 HG12 ILE A 23 8.012 6.227 1.700 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.142 7.850 2.348 1.00 0.00 H new ATOM 0 HG21 ILE A 23 10.541 4.979 2.621 1.00 0.00 H new ATOM 0 HG22 ILE A 23 10.075 4.580 4.292 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.932 4.296 2.957 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.436 7.623 0.286 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.512 7.947 1.666 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.380 6.299 1.008 1.00 0.00 H new ATOM 327 N TYR A 24 6.490 8.249 4.571 1.00 0.00 N ATOM 328 CA TYR A 24 6.070 9.604 4.907 1.00 0.00 C ATOM 329 C TYR A 24 4.583 9.645 5.252 1.00 0.00 C ATOM 330 O TYR A 24 3.847 8.696 4.980 1.00 0.00 O ATOM 331 CB TYR A 24 6.360 10.553 3.743 1.00 0.00 C ATOM 332 CG TYR A 24 7.824 10.626 3.372 1.00 0.00 C ATOM 333 CD1 TYR A 24 8.781 10.991 4.311 1.00 0.00 C ATOM 334 CD2 TYR A 24 8.250 10.331 2.083 1.00 0.00 C ATOM 335 CE1 TYR A 24 10.120 11.061 3.976 1.00 0.00 C ATOM 336 CE2 TYR A 24 9.587 10.394 1.741 1.00 0.00 C ATOM 337 CZ TYR A 24 10.518 10.760 2.690 1.00 0.00 C ATOM 338 OH TYR A 24 11.850 10.827 2.353 1.00 0.00 O ATOM 0 H TYR A 24 5.801 7.712 4.045 1.00 0.00 H new ATOM 0 HA TYR A 24 6.636 9.926 5.781 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.789 10.232 2.872 1.00 0.00 H new ATOM 0 HB3 TYR A 24 6.009 11.552 4.003 1.00 0.00 H new ATOM 0 HD1 TYR A 24 8.473 11.224 5.320 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.524 10.048 1.336 1.00 0.00 H new ATOM 0 HE1 TYR A 24 10.851 11.350 4.717 1.00 0.00 H new ATOM 0 HE2 TYR A 24 9.902 10.158 0.735 1.00 0.00 H new ATOM 0 HH TYR A 24 11.962 10.584 1.410 1.00 0.00 H new ATOM 348 N ASP A 25 4.152 10.748 5.850 1.00 0.00 N ATOM 349 CA ASP A 25 2.754 10.915 6.232 1.00 0.00 C ATOM 350 C ASP A 25 1.947 11.521 5.087 1.00 0.00 C ATOM 351 O ASP A 25 2.169 12.668 4.698 1.00 0.00 O ATOM 352 CB ASP A 25 2.644 11.800 7.475 1.00 0.00 C ATOM 353 CG ASP A 25 3.845 11.664 8.390 1.00 0.00 C ATOM 354 OD1 ASP A 25 4.090 10.544 8.884 1.00 0.00 O ATOM 355 OD2 ASP A 25 4.539 12.679 8.610 1.00 0.00 O ATOM 0 H ASP A 25 4.750 11.541 6.082 1.00 0.00 H new ATOM 0 HA ASP A 25 2.345 9.931 6.460 1.00 0.00 H new ATOM 0 HB2 ASP A 25 2.540 12.841 7.168 1.00 0.00 H new ATOM 0 HB3 ASP A 25 1.740 11.538 8.025 1.00 0.00 H new ATOM 360 N TYR A 26 1.013 10.743 4.553 1.00 0.00 N ATOM 361 CA TYR A 26 0.175 11.202 3.451 1.00 0.00 C ATOM 362 C TYR A 26 -1.283 11.311 3.883 1.00 0.00 C ATOM 363 O TYR A 26 -1.943 10.305 4.145 1.00 0.00 O ATOM 364 CB TYR A 26 0.296 10.250 2.259 1.00 0.00 C ATOM 365 CG TYR A 26 -0.581 10.629 1.089 1.00 0.00 C ATOM 366 CD1 TYR A 26 -0.248 11.696 0.262 1.00 0.00 C ATOM 367 CD2 TYR A 26 -1.744 9.922 0.808 1.00 0.00 C ATOM 368 CE1 TYR A 26 -1.048 12.047 -0.808 1.00 0.00 C ATOM 369 CE2 TYR A 26 -2.548 10.265 -0.262 1.00 0.00 C ATOM 370 CZ TYR A 26 -2.196 11.328 -1.066 1.00 0.00 C ATOM 371 OH TYR A 26 -2.994 11.675 -2.132 1.00 0.00 O ATOM 0 H TYR A 26 0.817 9.792 4.865 1.00 0.00 H new ATOM 0 HA TYR A 26 0.521 12.192 3.154 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.335 10.224 1.930 1.00 0.00 H new ATOM 0 HB3 TYR A 26 0.039 9.242 2.583 1.00 0.00 H new ATOM 0 HD1 TYR A 26 0.652 12.260 0.460 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -2.024 9.090 1.437 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.776 12.880 -1.439 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -3.447 9.703 -0.467 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.188 10.878 -2.669 1.00 0.00 H new ATOM 381 N THR A 27 -1.782 12.541 3.957 1.00 0.00 N ATOM 382 CA THR A 27 -3.161 12.785 4.357 1.00 0.00 C ATOM 383 C THR A 27 -4.083 12.856 3.144 1.00 0.00 C ATOM 384 O THR A 27 -4.232 13.910 2.525 1.00 0.00 O ATOM 385 CB THR A 27 -3.292 14.091 5.163 1.00 0.00 C ATOM 386 OG1 THR A 27 -2.324 14.113 6.218 1.00 0.00 O ATOM 387 CG2 THR A 27 -4.689 14.230 5.746 1.00 0.00 C ATOM 0 H THR A 27 -1.250 13.385 3.744 1.00 0.00 H new ATOM 0 HA THR A 27 -3.458 11.947 4.987 1.00 0.00 H new ATOM 0 HB THR A 27 -3.114 14.928 4.488 1.00 0.00 H new ATOM 0 HG1 THR A 27 -2.412 14.947 6.725 1.00 0.00 H new ATOM 0 HG21 THR A 27 -4.757 15.160 6.311 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.421 14.242 4.938 1.00 0.00 H new ATOM 0 HG23 THR A 27 -4.893 13.388 6.408 1.00 0.00 H new ATOM 395 N LYS A 28 -4.700 11.728 2.809 1.00 0.00 N ATOM 396 CA LYS A 28 -5.609 11.662 1.671 1.00 0.00 C ATOM 397 C LYS A 28 -6.535 12.874 1.643 1.00 0.00 C ATOM 398 O LYS A 28 -6.757 13.522 2.665 1.00 0.00 O ATOM 399 CB LYS A 28 -6.438 10.376 1.727 1.00 0.00 C ATOM 400 CG LYS A 28 -7.277 10.248 2.988 1.00 0.00 C ATOM 401 CD LYS A 28 -8.608 10.969 2.847 1.00 0.00 C ATOM 402 CE LYS A 28 -9.628 10.457 3.850 1.00 0.00 C ATOM 403 NZ LYS A 28 -9.494 11.132 5.171 1.00 0.00 N ATOM 0 H LYS A 28 -4.587 10.847 3.310 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.010 11.662 0.760 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -7.095 10.339 0.858 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.769 9.519 1.657 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.454 9.194 3.203 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.728 10.659 3.835 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.460 12.039 2.991 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.991 10.833 1.836 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.633 10.618 3.460 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.504 9.382 3.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.207 10.755 5.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.543 10.958 5.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.638 12.155 5.054 1.00 0.00 H new ATOM 417 N ASP A 29 -7.071 13.176 0.465 1.00 0.00 N ATOM 418 CA ASP A 29 -7.975 14.309 0.304 1.00 0.00 C ATOM 419 C ASP A 29 -9.351 13.844 -0.165 1.00 0.00 C ATOM 420 O ASP A 29 -10.344 14.553 -0.004 1.00 0.00 O ATOM 421 CB ASP A 29 -7.394 15.314 -0.692 1.00 0.00 C ATOM 422 CG ASP A 29 -8.194 16.599 -0.750 1.00 0.00 C ATOM 423 OD1 ASP A 29 -8.698 17.033 0.309 1.00 0.00 O ATOM 424 OD2 ASP A 29 -8.316 17.173 -1.853 1.00 0.00 O ATOM 0 H ASP A 29 -6.895 12.652 -0.392 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.087 14.794 1.274 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.365 15.542 -0.415 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -7.364 14.863 -1.684 1.00 0.00 H new ATOM 429 N LYS A 30 -9.400 12.651 -0.748 1.00 0.00 N ATOM 430 CA LYS A 30 -10.653 12.091 -1.241 1.00 0.00 C ATOM 431 C LYS A 30 -10.911 10.717 -0.631 1.00 0.00 C ATOM 432 O LYS A 30 -10.001 9.894 -0.526 1.00 0.00 O ATOM 433 CB LYS A 30 -10.623 11.987 -2.767 1.00 0.00 C ATOM 434 CG LYS A 30 -10.198 13.272 -3.456 1.00 0.00 C ATOM 435 CD LYS A 30 -11.137 14.420 -3.124 1.00 0.00 C ATOM 436 CE LYS A 30 -12.484 14.257 -3.811 1.00 0.00 C ATOM 437 NZ LYS A 30 -12.406 14.576 -5.263 1.00 0.00 N ATOM 0 H LYS A 30 -8.586 12.053 -0.891 1.00 0.00 H new ATOM 0 HA LYS A 30 -11.463 12.758 -0.945 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.940 11.187 -3.055 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.614 11.704 -3.123 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.184 13.531 -3.152 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.178 13.118 -4.535 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.282 14.472 -2.045 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.683 15.362 -3.430 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.836 13.234 -3.682 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.216 14.909 -3.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -13.358 14.536 -5.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -12.014 15.531 -5.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.791 13.884 -5.738 1.00 0.00 H new ATOM 451 N GLU A 31 -12.156 10.475 -0.233 1.00 0.00 N ATOM 452 CA GLU A 31 -12.532 9.199 0.365 1.00 0.00 C ATOM 453 C GLU A 31 -11.884 8.037 -0.381 1.00 0.00 C ATOM 454 O GLU A 31 -11.589 6.996 0.206 1.00 0.00 O ATOM 455 CB GLU A 31 -14.054 9.038 0.358 1.00 0.00 C ATOM 456 CG GLU A 31 -14.646 8.892 -1.033 1.00 0.00 C ATOM 457 CD GLU A 31 -14.698 7.449 -1.497 1.00 0.00 C ATOM 458 OE1 GLU A 31 -14.008 6.605 -0.890 1.00 0.00 O ATOM 459 OE2 GLU A 31 -15.431 7.165 -2.467 1.00 0.00 O ATOM 0 H GLU A 31 -12.921 11.145 -0.314 1.00 0.00 H new ATOM 0 HA GLU A 31 -12.176 9.190 1.395 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -14.321 8.163 0.950 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -14.504 9.902 0.846 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -15.653 9.309 -1.041 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -14.054 9.475 -1.739 1.00 0.00 H new ATOM 466 N ASP A 32 -11.665 8.223 -1.679 1.00 0.00 N ATOM 467 CA ASP A 32 -11.050 7.191 -2.505 1.00 0.00 C ATOM 468 C ASP A 32 -9.597 6.965 -2.103 1.00 0.00 C ATOM 469 O ASP A 32 -9.133 5.828 -2.030 1.00 0.00 O ATOM 470 CB ASP A 32 -11.129 7.577 -3.983 1.00 0.00 C ATOM 471 CG ASP A 32 -12.475 8.166 -4.357 1.00 0.00 C ATOM 472 OD1 ASP A 32 -12.714 9.349 -4.037 1.00 0.00 O ATOM 473 OD2 ASP A 32 -13.289 7.444 -4.969 1.00 0.00 O ATOM 0 H ASP A 32 -11.904 9.078 -2.181 1.00 0.00 H new ATOM 0 HA ASP A 32 -11.599 6.262 -2.349 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -10.344 8.299 -4.209 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -10.938 6.696 -4.596 1.00 0.00 H new ATOM 478 N GLU A 33 -8.884 8.057 -1.843 1.00 0.00 N ATOM 479 CA GLU A 33 -7.482 7.977 -1.450 1.00 0.00 C ATOM 480 C GLU A 33 -7.333 7.263 -0.109 1.00 0.00 C ATOM 481 O GLU A 33 -8.317 7.014 0.588 1.00 0.00 O ATOM 482 CB GLU A 33 -6.873 9.377 -1.364 1.00 0.00 C ATOM 483 CG GLU A 33 -6.288 9.869 -2.677 1.00 0.00 C ATOM 484 CD GLU A 33 -7.301 10.613 -3.525 1.00 0.00 C ATOM 485 OE1 GLU A 33 -8.061 9.949 -4.260 1.00 0.00 O ATOM 486 OE2 GLU A 33 -7.334 11.860 -3.453 1.00 0.00 O ATOM 0 H GLU A 33 -9.254 9.006 -1.897 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.951 7.403 -2.209 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -7.640 10.078 -1.033 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -6.091 9.378 -0.605 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -5.442 10.524 -2.470 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -5.903 9.019 -3.240 1.00 0.00 H new ATOM 493 N LEU A 34 -6.096 6.934 0.245 1.00 0.00 N ATOM 494 CA LEU A 34 -5.816 6.248 1.502 1.00 0.00 C ATOM 495 C LEU A 34 -4.867 7.067 2.371 1.00 0.00 C ATOM 496 O LEU A 34 -3.905 7.654 1.874 1.00 0.00 O ATOM 497 CB LEU A 34 -5.214 4.869 1.230 1.00 0.00 C ATOM 498 CG LEU A 34 -5.508 3.789 2.271 1.00 0.00 C ATOM 499 CD1 LEU A 34 -5.190 2.409 1.716 1.00 0.00 C ATOM 500 CD2 LEU A 34 -4.720 4.049 3.547 1.00 0.00 C ATOM 0 H LEU A 34 -5.270 7.131 -0.321 1.00 0.00 H new ATOM 0 HA LEU A 34 -6.757 6.128 2.038 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.577 4.521 0.263 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.133 4.978 1.144 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.571 3.824 2.511 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.406 1.654 2.472 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.800 2.223 0.832 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.135 2.360 1.445 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -4.942 3.270 4.277 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.653 4.043 3.323 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.000 5.020 3.956 1.00 0.00 H new ATOM 512 N SER A 35 -5.144 7.102 3.671 1.00 0.00 N ATOM 513 CA SER A 35 -4.315 7.850 4.608 1.00 0.00 C ATOM 514 C SER A 35 -3.374 6.919 5.365 1.00 0.00 C ATOM 515 O SER A 35 -3.667 5.737 5.548 1.00 0.00 O ATOM 516 CB SER A 35 -5.194 8.619 5.597 1.00 0.00 C ATOM 517 OG SER A 35 -6.279 7.823 6.042 1.00 0.00 O ATOM 0 H SER A 35 -5.936 6.621 4.098 1.00 0.00 H new ATOM 0 HA SER A 35 -3.715 8.559 4.038 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.595 8.934 6.452 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.574 9.524 5.123 1.00 0.00 H new ATOM 0 HG SER A 35 -6.824 8.337 6.674 1.00 0.00 H new ATOM 523 N PHE A 36 -2.244 7.459 5.806 1.00 0.00 N ATOM 524 CA PHE A 36 -1.257 6.679 6.543 1.00 0.00 C ATOM 525 C PHE A 36 -0.127 7.569 7.052 1.00 0.00 C ATOM 526 O PHE A 36 0.016 8.713 6.621 1.00 0.00 O ATOM 527 CB PHE A 36 -0.688 5.570 5.655 1.00 0.00 C ATOM 528 CG PHE A 36 -0.250 6.051 4.301 1.00 0.00 C ATOM 529 CD1 PHE A 36 1.016 6.580 4.114 1.00 0.00 C ATOM 530 CD2 PHE A 36 -1.108 5.974 3.214 1.00 0.00 C ATOM 531 CE1 PHE A 36 1.419 7.024 2.868 1.00 0.00 C ATOM 532 CE2 PHE A 36 -0.709 6.416 1.967 1.00 0.00 C ATOM 533 CZ PHE A 36 0.556 6.941 1.793 1.00 0.00 C ATOM 0 H PHE A 36 -1.988 8.436 5.666 1.00 0.00 H new ATOM 0 HA PHE A 36 -1.754 6.229 7.402 1.00 0.00 H new ATOM 0 HB2 PHE A 36 0.161 5.111 6.161 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.442 4.793 5.529 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.696 6.647 4.950 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -2.099 5.564 3.344 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.409 7.436 2.735 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.387 6.351 1.129 1.00 0.00 H new ATOM 0 HZ PHE A 36 0.870 7.286 0.819 1.00 0.00 H new ATOM 543 N GLN A 37 0.670 7.035 7.972 1.00 0.00 N ATOM 544 CA GLN A 37 1.785 7.781 8.541 1.00 0.00 C ATOM 545 C GLN A 37 3.067 6.957 8.502 1.00 0.00 C ATOM 546 O GLN A 37 3.029 5.728 8.546 1.00 0.00 O ATOM 547 CB GLN A 37 1.471 8.189 9.982 1.00 0.00 C ATOM 548 CG GLN A 37 1.120 7.016 10.883 1.00 0.00 C ATOM 549 CD GLN A 37 0.505 7.455 12.197 1.00 0.00 C ATOM 550 OE1 GLN A 37 1.167 8.078 13.029 1.00 0.00 O ATOM 551 NE2 GLN A 37 -0.767 7.132 12.394 1.00 0.00 N ATOM 0 H GLN A 37 0.564 6.089 8.339 1.00 0.00 H new ATOM 0 HA GLN A 37 1.933 8.679 7.941 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.332 8.712 10.399 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.641 8.895 9.978 1.00 0.00 H new ATOM 0 HG2 GLN A 37 0.424 6.358 10.362 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.020 6.434 11.083 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.279 6.615 11.679 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.233 7.400 13.261 1.00 0.00 H new ATOM 560 N GLU A 38 4.203 7.643 8.418 1.00 0.00 N ATOM 561 CA GLU A 38 5.498 6.973 8.371 1.00 0.00 C ATOM 562 C GLU A 38 5.503 5.737 9.266 1.00 0.00 C ATOM 563 O GLU A 38 5.580 5.842 10.488 1.00 0.00 O ATOM 564 CB GLU A 38 6.609 7.933 8.803 1.00 0.00 C ATOM 565 CG GLU A 38 7.954 7.253 9.009 1.00 0.00 C ATOM 566 CD GLU A 38 8.888 8.065 9.886 1.00 0.00 C ATOM 567 OE1 GLU A 38 8.568 8.256 11.077 1.00 0.00 O ATOM 568 OE2 GLU A 38 9.940 8.508 9.378 1.00 0.00 O ATOM 0 H GLU A 38 4.253 8.661 8.381 1.00 0.00 H new ATOM 0 HA GLU A 38 5.679 6.658 7.343 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.717 8.713 8.050 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.314 8.424 9.730 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.797 6.274 9.461 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.425 7.085 8.040 1.00 0.00 H new ATOM 575 N GLY A 39 5.420 4.564 8.646 1.00 0.00 N ATOM 576 CA GLY A 39 5.416 3.324 9.400 1.00 0.00 C ATOM 577 C GLY A 39 4.133 2.537 9.215 1.00 0.00 C ATOM 578 O GLY A 39 3.620 1.942 10.163 1.00 0.00 O ATOM 0 H GLY A 39 5.355 4.450 7.634 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.262 2.711 9.090 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.553 3.545 10.458 1.00 0.00 H new ATOM 582 N ALA A 40 3.612 2.536 7.993 1.00 0.00 N ATOM 583 CA ALA A 40 2.381 1.817 7.688 1.00 0.00 C ATOM 584 C ALA A 40 2.595 0.817 6.557 1.00 0.00 C ATOM 585 O ALA A 40 3.139 1.162 5.506 1.00 0.00 O ATOM 586 CB ALA A 40 1.273 2.796 7.327 1.00 0.00 C ATOM 0 H ALA A 40 4.023 3.025 7.198 1.00 0.00 H new ATOM 0 HA ALA A 40 2.084 1.262 8.578 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.360 2.245 7.102 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.094 3.468 8.166 1.00 0.00 H new ATOM 0 HB3 ALA A 40 1.571 3.377 6.454 1.00 0.00 H new ATOM 592 N ILE A 41 2.165 -0.419 6.778 1.00 0.00 N ATOM 593 CA ILE A 41 2.310 -1.469 5.775 1.00 0.00 C ATOM 594 C ILE A 41 1.129 -1.474 4.810 1.00 0.00 C ATOM 595 O ILE A 41 -0.027 -1.414 5.228 1.00 0.00 O ATOM 596 CB ILE A 41 2.431 -2.859 6.429 1.00 0.00 C ATOM 597 CG1 ILE A 41 3.653 -2.910 7.346 1.00 0.00 C ATOM 598 CG2 ILE A 41 2.515 -3.940 5.360 1.00 0.00 C ATOM 599 CD1 ILE A 41 4.964 -2.696 6.620 1.00 0.00 C ATOM 0 H ILE A 41 1.713 -0.720 7.642 1.00 0.00 H new ATOM 0 HA ILE A 41 3.226 -1.255 5.224 1.00 0.00 H new ATOM 0 HB ILE A 41 1.542 -3.041 7.032 1.00 0.00 H new ATOM 0 HG12 ILE A 41 3.548 -2.150 8.120 1.00 0.00 H new ATOM 0 HG13 ILE A 41 3.679 -3.877 7.849 1.00 0.00 H new ATOM 0 HG21 ILE A 41 2.600 -4.917 5.836 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.616 -3.914 4.744 1.00 0.00 H new ATOM 0 HG23 ILE A 41 3.389 -3.765 4.733 1.00 0.00 H new ATOM 0 HD11 ILE A 41 5.787 -2.745 7.333 1.00 0.00 H new ATOM 0 HD12 ILE A 41 5.092 -3.471 5.864 1.00 0.00 H new ATOM 0 HD13 ILE A 41 4.958 -1.718 6.140 1.00 0.00 H new ATOM 611 N ILE A 42 1.430 -1.546 3.518 1.00 0.00 N ATOM 612 CA ILE A 42 0.393 -1.562 2.492 1.00 0.00 C ATOM 613 C ILE A 42 0.626 -2.690 1.493 1.00 0.00 C ATOM 614 O ILE A 42 1.762 -2.971 1.111 1.00 0.00 O ATOM 615 CB ILE A 42 0.331 -0.224 1.734 1.00 0.00 C ATOM 616 CG1 ILE A 42 -0.028 0.914 2.691 1.00 0.00 C ATOM 617 CG2 ILE A 42 -0.677 -0.305 0.598 1.00 0.00 C ATOM 618 CD1 ILE A 42 0.249 2.290 2.127 1.00 0.00 C ATOM 0 H ILE A 42 2.382 -1.594 3.156 1.00 0.00 H new ATOM 0 HA ILE A 42 -0.556 -1.724 3.004 1.00 0.00 H new ATOM 0 HB ILE A 42 1.313 -0.019 1.309 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -1.085 0.842 2.948 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.534 0.790 3.617 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -0.709 0.649 0.072 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.381 -1.092 -0.095 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -1.664 -0.530 1.003 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.030 3.047 2.860 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.310 2.382 1.896 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.334 2.434 1.217 1.00 0.00 H new ATOM 630 N TYR A 43 -0.458 -3.331 1.071 1.00 0.00 N ATOM 631 CA TYR A 43 -0.372 -4.429 0.114 1.00 0.00 C ATOM 632 C TYR A 43 -0.852 -3.989 -1.266 1.00 0.00 C ATOM 633 O TYR A 43 -2.051 -3.962 -1.540 1.00 0.00 O ATOM 634 CB TYR A 43 -1.201 -5.619 0.598 1.00 0.00 C ATOM 635 CG TYR A 43 -0.809 -6.112 1.973 1.00 0.00 C ATOM 636 CD1 TYR A 43 0.477 -6.572 2.227 1.00 0.00 C ATOM 637 CD2 TYR A 43 -1.724 -6.120 3.019 1.00 0.00 C ATOM 638 CE1 TYR A 43 0.842 -7.024 3.481 1.00 0.00 C ATOM 639 CE2 TYR A 43 -1.368 -6.568 4.275 1.00 0.00 C ATOM 640 CZ TYR A 43 -0.086 -7.018 4.502 1.00 0.00 C ATOM 641 OH TYR A 43 0.271 -7.467 5.753 1.00 0.00 O ATOM 0 H TYR A 43 -1.406 -3.110 1.376 1.00 0.00 H new ATOM 0 HA TYR A 43 0.673 -4.729 0.036 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -2.254 -5.337 0.609 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -1.098 -6.437 -0.115 1.00 0.00 H new ATOM 0 HD1 TYR A 43 1.205 -6.576 1.429 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.731 -5.770 2.846 1.00 0.00 H new ATOM 0 HE1 TYR A 43 1.846 -7.379 3.660 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.092 -6.566 5.077 1.00 0.00 H new ATOM 0 HH TYR A 43 -0.497 -7.396 6.358 1.00 0.00 H new ATOM 651 N VAL A 44 0.096 -3.642 -2.131 1.00 0.00 N ATOM 652 CA VAL A 44 -0.227 -3.205 -3.484 1.00 0.00 C ATOM 653 C VAL A 44 -0.965 -4.295 -4.253 1.00 0.00 C ATOM 654 O VAL A 44 -0.404 -5.354 -4.541 1.00 0.00 O ATOM 655 CB VAL A 44 1.040 -2.810 -4.264 1.00 0.00 C ATOM 656 CG1 VAL A 44 0.695 -2.463 -5.704 1.00 0.00 C ATOM 657 CG2 VAL A 44 1.746 -1.648 -3.581 1.00 0.00 C ATOM 0 H VAL A 44 1.094 -3.655 -1.919 1.00 0.00 H new ATOM 0 HA VAL A 44 -0.872 -2.332 -3.388 1.00 0.00 H new ATOM 0 HB VAL A 44 1.719 -3.662 -4.274 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.603 -2.186 -6.239 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.238 -3.327 -6.187 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.004 -1.627 -5.719 1.00 0.00 H new ATOM 0 HG21 VAL A 44 2.639 -1.382 -4.146 1.00 0.00 H new ATOM 0 HG22 VAL A 44 1.075 -0.790 -3.537 1.00 0.00 H new ATOM 0 HG23 VAL A 44 2.030 -1.938 -2.569 1.00 0.00 H new ATOM 667 N ILE A 45 -2.224 -4.031 -4.583 1.00 0.00 N ATOM 668 CA ILE A 45 -3.038 -4.989 -5.321 1.00 0.00 C ATOM 669 C ILE A 45 -3.324 -4.495 -6.734 1.00 0.00 C ATOM 670 O ILE A 45 -3.661 -5.278 -7.623 1.00 0.00 O ATOM 671 CB ILE A 45 -4.374 -5.262 -4.605 1.00 0.00 C ATOM 672 CG1 ILE A 45 -4.987 -3.953 -4.104 1.00 0.00 C ATOM 673 CG2 ILE A 45 -4.168 -6.231 -3.450 1.00 0.00 C ATOM 674 CD1 ILE A 45 -6.296 -4.139 -3.370 1.00 0.00 C ATOM 0 H ILE A 45 -2.703 -3.161 -4.351 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.466 -5.915 -5.372 1.00 0.00 H new ATOM 0 HB ILE A 45 -5.064 -5.716 -5.317 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -4.276 -3.459 -3.442 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -5.147 -3.288 -4.953 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -5.121 -6.414 -2.954 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -3.771 -7.172 -3.831 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -3.464 -5.802 -2.737 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -6.671 -3.169 -3.044 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -7.023 -4.605 -4.035 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -6.138 -4.778 -2.501 1.00 0.00 H new ATOM 686 N LYS A 46 -3.185 -3.189 -6.939 1.00 0.00 N ATOM 687 CA LYS A 46 -3.425 -2.588 -8.244 1.00 0.00 C ATOM 688 C LYS A 46 -2.458 -1.435 -8.499 1.00 0.00 C ATOM 689 O LYS A 46 -1.950 -0.820 -7.562 1.00 0.00 O ATOM 690 CB LYS A 46 -4.868 -2.087 -8.341 1.00 0.00 C ATOM 691 CG LYS A 46 -5.851 -3.151 -8.799 1.00 0.00 C ATOM 692 CD LYS A 46 -7.241 -2.573 -9.005 1.00 0.00 C ATOM 693 CE LYS A 46 -8.280 -3.670 -9.173 1.00 0.00 C ATOM 694 NZ LYS A 46 -8.548 -4.380 -7.892 1.00 0.00 N ATOM 0 H LYS A 46 -2.907 -2.526 -6.215 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.260 -3.353 -9.003 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -5.180 -1.711 -7.366 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.906 -1.246 -9.034 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.499 -3.596 -9.730 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.894 -3.951 -8.059 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.506 -1.947 -8.153 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -7.243 -1.931 -9.886 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -9.207 -3.238 -9.550 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -7.935 -4.385 -9.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -9.414 -4.948 -7.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.747 -5.004 -7.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.670 -3.684 -7.128 1.00 0.00 H new ATOM 708 N LYS A 47 -2.209 -1.148 -9.772 1.00 0.00 N ATOM 709 CA LYS A 47 -1.305 -0.068 -10.151 1.00 0.00 C ATOM 710 C LYS A 47 -1.889 0.753 -11.296 1.00 0.00 C ATOM 711 O LYS A 47 -2.768 0.288 -12.020 1.00 0.00 O ATOM 712 CB LYS A 47 0.057 -0.635 -10.559 1.00 0.00 C ATOM 713 CG LYS A 47 0.852 -1.201 -9.396 1.00 0.00 C ATOM 714 CD LYS A 47 2.221 -1.687 -9.841 1.00 0.00 C ATOM 715 CE LYS A 47 3.180 -1.804 -8.666 1.00 0.00 C ATOM 716 NZ LYS A 47 4.336 -2.689 -8.979 1.00 0.00 N ATOM 0 H LYS A 47 -2.621 -1.649 -10.560 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.176 0.585 -9.288 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -0.093 -1.419 -11.302 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.640 0.151 -11.038 1.00 0.00 H new ATOM 0 HG2 LYS A 47 0.968 -0.437 -8.627 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.301 -2.026 -8.945 1.00 0.00 H new ATOM 0 HD2 LYS A 47 2.123 -2.656 -10.330 1.00 0.00 H new ATOM 0 HD3 LYS A 47 2.631 -0.998 -10.579 1.00 0.00 H new ATOM 0 HE2 LYS A 47 3.544 -0.813 -8.395 1.00 0.00 H new ATOM 0 HE3 LYS A 47 2.647 -2.196 -7.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 4.966 -2.743 -8.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 3.991 -3.642 -9.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 4.860 -2.302 -9.790 1.00 0.00 H new ATOM 730 N ASN A 48 -1.393 1.976 -11.455 1.00 0.00 N ATOM 731 CA ASN A 48 -1.865 2.861 -12.513 1.00 0.00 C ATOM 732 C ASN A 48 -0.695 3.431 -13.308 1.00 0.00 C ATOM 733 O ASN A 48 0.395 3.630 -12.773 1.00 0.00 O ATOM 734 CB ASN A 48 -2.696 4.000 -11.920 1.00 0.00 C ATOM 735 CG ASN A 48 -4.025 3.521 -11.370 1.00 0.00 C ATOM 736 OD1 ASN A 48 -4.727 2.735 -12.008 1.00 0.00 O ATOM 737 ND2 ASN A 48 -4.379 3.994 -10.180 1.00 0.00 N ATOM 0 H ASN A 48 -0.664 2.376 -10.864 1.00 0.00 H new ATOM 0 HA ASN A 48 -2.490 2.277 -13.189 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -2.129 4.483 -11.124 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -2.874 4.754 -12.687 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -5.263 3.708 -9.760 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -3.767 4.643 -9.687 1.00 0.00 H new ATOM 744 N ASP A 49 -0.929 3.692 -14.590 1.00 0.00 N ATOM 745 CA ASP A 49 0.106 4.241 -15.460 1.00 0.00 C ATOM 746 C ASP A 49 0.955 5.266 -14.713 1.00 0.00 C ATOM 747 O ASP A 49 2.173 5.322 -14.889 1.00 0.00 O ATOM 748 CB ASP A 49 -0.526 4.886 -16.695 1.00 0.00 C ATOM 749 CG ASP A 49 -1.127 3.864 -17.638 1.00 0.00 C ATOM 750 OD1 ASP A 49 -0.355 3.100 -18.255 1.00 0.00 O ATOM 751 OD2 ASP A 49 -2.369 3.827 -17.759 1.00 0.00 O ATOM 0 H ASP A 49 -1.825 3.532 -15.050 1.00 0.00 H new ATOM 0 HA ASP A 49 0.752 3.423 -15.778 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.301 5.585 -16.380 1.00 0.00 H new ATOM 0 HB3 ASP A 49 0.230 5.465 -17.226 1.00 0.00 H new ATOM 756 N ASP A 50 0.307 6.073 -13.881 1.00 0.00 N ATOM 757 CA ASP A 50 1.002 7.093 -13.109 1.00 0.00 C ATOM 758 C ASP A 50 1.327 6.589 -11.706 1.00 0.00 C ATOM 759 O ASP A 50 0.917 5.495 -11.319 1.00 0.00 O ATOM 760 CB ASP A 50 0.155 8.364 -13.023 1.00 0.00 C ATOM 761 CG ASP A 50 -0.426 8.765 -14.365 1.00 0.00 C ATOM 762 OD1 ASP A 50 -1.304 8.036 -14.873 1.00 0.00 O ATOM 763 OD2 ASP A 50 -0.001 9.807 -14.908 1.00 0.00 O ATOM 0 H ASP A 50 -0.700 6.040 -13.724 1.00 0.00 H new ATOM 0 HA ASP A 50 1.938 7.322 -13.619 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -0.656 8.209 -12.311 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.767 9.179 -12.637 1.00 0.00 H new ATOM 768 N GLY A 51 2.067 7.392 -10.949 1.00 0.00 N ATOM 769 CA GLY A 51 2.435 7.009 -9.599 1.00 0.00 C ATOM 770 C GLY A 51 1.231 6.866 -8.688 1.00 0.00 C ATOM 771 O GLY A 51 0.954 7.746 -7.874 1.00 0.00 O ATOM 0 H GLY A 51 2.419 8.302 -11.247 1.00 0.00 H new ATOM 0 HA2 GLY A 51 2.979 6.065 -9.628 1.00 0.00 H new ATOM 0 HA3 GLY A 51 3.113 7.755 -9.185 1.00 0.00 H new ATOM 775 N TRP A 52 0.515 5.757 -8.827 1.00 0.00 N ATOM 776 CA TRP A 52 -0.668 5.504 -8.011 1.00 0.00 C ATOM 777 C TRP A 52 -1.014 4.018 -8.001 1.00 0.00 C ATOM 778 O TRP A 52 -1.273 3.426 -9.049 1.00 0.00 O ATOM 779 CB TRP A 52 -1.855 6.315 -8.532 1.00 0.00 C ATOM 780 CG TRP A 52 -1.645 7.796 -8.447 1.00 0.00 C ATOM 781 CD1 TRP A 52 -1.018 8.589 -9.365 1.00 0.00 C ATOM 782 CD2 TRP A 52 -2.063 8.661 -7.385 1.00 0.00 C ATOM 783 NE1 TRP A 52 -1.020 9.895 -8.939 1.00 0.00 N ATOM 784 CE2 TRP A 52 -1.656 9.966 -7.727 1.00 0.00 C ATOM 785 CE3 TRP A 52 -2.742 8.461 -6.181 1.00 0.00 C ATOM 786 CZ2 TRP A 52 -1.905 11.061 -6.906 1.00 0.00 C ATOM 787 CZ3 TRP A 52 -2.988 9.550 -5.366 1.00 0.00 C ATOM 788 CH2 TRP A 52 -2.572 10.838 -5.731 1.00 0.00 C ATOM 0 H TRP A 52 0.732 5.018 -9.496 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.448 5.813 -6.989 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.045 6.041 -9.570 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.746 6.048 -7.963 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -0.584 8.240 -10.291 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.614 10.684 -9.443 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -3.069 7.473 -5.892 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -1.583 12.053 -7.186 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -3.510 9.406 -4.432 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -2.781 11.669 -5.074 1.00 0.00 H new ATOM 799 N TYR A 53 -1.019 3.424 -6.813 1.00 0.00 N ATOM 800 CA TYR A 53 -1.332 2.008 -6.669 1.00 0.00 C ATOM 801 C TYR A 53 -2.358 1.788 -5.561 1.00 0.00 C ATOM 802 O TYR A 53 -2.439 2.567 -4.612 1.00 0.00 O ATOM 803 CB TYR A 53 -0.062 1.211 -6.367 1.00 0.00 C ATOM 804 CG TYR A 53 1.180 1.786 -7.010 1.00 0.00 C ATOM 805 CD1 TYR A 53 1.217 2.063 -8.371 1.00 0.00 C ATOM 806 CD2 TYR A 53 2.317 2.054 -6.256 1.00 0.00 C ATOM 807 CE1 TYR A 53 2.351 2.587 -8.963 1.00 0.00 C ATOM 808 CE2 TYR A 53 3.454 2.579 -6.839 1.00 0.00 C ATOM 809 CZ TYR A 53 3.465 2.844 -8.193 1.00 0.00 C ATOM 810 OH TYR A 53 4.596 3.368 -8.779 1.00 0.00 O ATOM 0 H TYR A 53 -0.810 3.901 -5.936 1.00 0.00 H new ATOM 0 HA TYR A 53 -1.757 1.658 -7.610 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.083 1.170 -5.288 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.197 0.185 -6.709 1.00 0.00 H new ATOM 0 HD1 TYR A 53 0.345 1.866 -8.977 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.311 1.848 -5.196 1.00 0.00 H new ATOM 0 HE1 TYR A 53 2.364 2.794 -10.023 1.00 0.00 H new ATOM 0 HE2 TYR A 53 4.329 2.781 -6.239 1.00 0.00 H new ATOM 0 HH TYR A 53 5.290 3.491 -8.098 1.00 0.00 H new ATOM 820 N GLU A 54 -3.139 0.720 -5.692 1.00 0.00 N ATOM 821 CA GLU A 54 -4.162 0.397 -4.702 1.00 0.00 C ATOM 822 C GLU A 54 -3.604 -0.534 -3.630 1.00 0.00 C ATOM 823 O GLU A 54 -2.806 -1.425 -3.919 1.00 0.00 O ATOM 824 CB GLU A 54 -5.370 -0.253 -5.379 1.00 0.00 C ATOM 825 CG GLU A 54 -6.686 0.019 -4.669 1.00 0.00 C ATOM 826 CD GLU A 54 -7.710 -1.073 -4.899 1.00 0.00 C ATOM 827 OE1 GLU A 54 -7.328 -2.151 -5.399 1.00 0.00 O ATOM 828 OE2 GLU A 54 -8.896 -0.850 -4.577 1.00 0.00 O ATOM 0 H GLU A 54 -3.084 0.065 -6.472 1.00 0.00 H new ATOM 0 HA GLU A 54 -4.478 1.325 -4.225 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.439 0.109 -6.405 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.211 -1.330 -5.431 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -6.503 0.120 -3.599 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -7.091 0.970 -5.015 1.00 0.00 H new ATOM 835 N GLY A 55 -4.031 -0.321 -2.389 1.00 0.00 N ATOM 836 CA GLY A 55 -3.564 -1.147 -1.291 1.00 0.00 C ATOM 837 C GLY A 55 -4.524 -1.148 -0.118 1.00 0.00 C ATOM 838 O GLY A 55 -5.340 -0.237 0.027 1.00 0.00 O ATOM 0 H GLY A 55 -4.692 0.409 -2.124 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -3.424 -2.169 -1.643 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -2.590 -0.788 -0.959 1.00 0.00 H new ATOM 842 N VAL A 56 -4.429 -2.173 0.723 1.00 0.00 N ATOM 843 CA VAL A 56 -5.295 -2.289 1.890 1.00 0.00 C ATOM 844 C VAL A 56 -4.543 -1.941 3.169 1.00 0.00 C ATOM 845 O VAL A 56 -3.445 -2.440 3.411 1.00 0.00 O ATOM 846 CB VAL A 56 -5.876 -3.710 2.019 1.00 0.00 C ATOM 847 CG1 VAL A 56 -6.822 -3.795 3.207 1.00 0.00 C ATOM 848 CG2 VAL A 56 -6.583 -4.115 0.733 1.00 0.00 C ATOM 0 H VAL A 56 -3.760 -2.936 0.617 1.00 0.00 H new ATOM 0 HA VAL A 56 -6.112 -1.582 1.749 1.00 0.00 H new ATOM 0 HB VAL A 56 -5.054 -4.406 2.190 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -7.222 -4.806 3.282 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -6.281 -3.550 4.121 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -7.642 -3.089 3.071 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -6.987 -5.121 0.842 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -7.395 -3.417 0.529 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -5.873 -4.097 -0.094 1.00 0.00 H new ATOM 858 N MET A 57 -5.143 -1.081 3.986 1.00 0.00 N ATOM 859 CA MET A 57 -4.531 -0.667 5.242 1.00 0.00 C ATOM 860 C MET A 57 -5.558 -0.659 6.371 1.00 0.00 C ATOM 861 O MET A 57 -6.477 0.158 6.380 1.00 0.00 O ATOM 862 CB MET A 57 -3.904 0.722 5.097 1.00 0.00 C ATOM 863 CG MET A 57 -2.705 0.946 6.003 1.00 0.00 C ATOM 864 SD MET A 57 -3.179 1.457 7.667 1.00 0.00 S ATOM 865 CE MET A 57 -3.550 3.188 7.396 1.00 0.00 C ATOM 0 H MET A 57 -6.052 -0.658 3.800 1.00 0.00 H new ATOM 0 HA MET A 57 -3.750 -1.386 5.490 1.00 0.00 H new ATOM 0 HB2 MET A 57 -3.598 0.867 4.061 1.00 0.00 H new ATOM 0 HB3 MET A 57 -4.659 1.477 5.315 1.00 0.00 H new ATOM 0 HG2 MET A 57 -2.122 0.027 6.061 1.00 0.00 H new ATOM 0 HG3 MET A 57 -2.059 1.706 5.564 1.00 0.00 H new ATOM 0 HE1 MET A 57 -4.378 3.488 8.039 1.00 0.00 H new ATOM 0 HE2 MET A 57 -2.672 3.789 7.631 1.00 0.00 H new ATOM 0 HE3 MET A 57 -3.826 3.342 6.353 1.00 0.00 H new ATOM 875 N ASN A 58 -5.392 -1.572 7.322 1.00 0.00 N ATOM 876 CA ASN A 58 -6.306 -1.671 8.455 1.00 0.00 C ATOM 877 C ASN A 58 -7.731 -1.937 7.982 1.00 0.00 C ATOM 878 O ASN A 58 -8.692 -1.413 8.545 1.00 0.00 O ATOM 879 CB ASN A 58 -6.264 -0.385 9.283 1.00 0.00 C ATOM 880 CG ASN A 58 -7.065 -0.497 10.566 1.00 0.00 C ATOM 881 OD1 ASN A 58 -6.755 -1.312 11.435 1.00 0.00 O ATOM 882 ND2 ASN A 58 -8.102 0.324 10.689 1.00 0.00 N ATOM 0 H ASN A 58 -4.634 -2.254 7.331 1.00 0.00 H new ATOM 0 HA ASN A 58 -5.986 -2.507 9.077 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -5.228 -0.145 9.524 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -6.652 0.441 8.687 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -8.679 0.295 11.530 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -8.322 0.984 9.943 1.00 0.00 H new ATOM 889 N GLY A 59 -7.862 -2.759 6.944 1.00 0.00 N ATOM 890 CA GLY A 59 -9.173 -3.083 6.414 1.00 0.00 C ATOM 891 C GLY A 59 -9.639 -2.085 5.372 1.00 0.00 C ATOM 892 O GLY A 59 -10.262 -2.459 4.378 1.00 0.00 O ATOM 0 H GLY A 59 -7.083 -3.206 6.461 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -9.147 -4.079 5.973 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -9.894 -3.115 7.231 1.00 0.00 H new ATOM 896 N VAL A 60 -9.338 -0.810 5.598 1.00 0.00 N ATOM 897 CA VAL A 60 -9.729 0.245 4.671 1.00 0.00 C ATOM 898 C VAL A 60 -8.816 0.273 3.451 1.00 0.00 C ATOM 899 O VAL A 60 -7.593 0.337 3.578 1.00 0.00 O ATOM 900 CB VAL A 60 -9.702 1.627 5.349 1.00 0.00 C ATOM 901 CG1 VAL A 60 -10.058 2.719 4.352 1.00 0.00 C ATOM 902 CG2 VAL A 60 -10.648 1.654 6.540 1.00 0.00 C ATOM 0 H VAL A 60 -8.824 -0.483 6.416 1.00 0.00 H new ATOM 0 HA VAL A 60 -10.748 0.024 4.353 1.00 0.00 H new ATOM 0 HB VAL A 60 -8.691 1.814 5.711 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -10.034 3.688 4.850 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -9.338 2.713 3.534 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -11.058 2.539 3.957 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -10.616 2.638 7.007 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -11.663 1.445 6.203 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -10.343 0.898 7.264 1.00 0.00 H new ATOM 912 N THR A 61 -9.417 0.223 2.267 1.00 0.00 N ATOM 913 CA THR A 61 -8.659 0.242 1.022 1.00 0.00 C ATOM 914 C THR A 61 -8.808 1.579 0.307 1.00 0.00 C ATOM 915 O THR A 61 -9.881 2.183 0.317 1.00 0.00 O ATOM 916 CB THR A 61 -9.106 -0.887 0.075 1.00 0.00 C ATOM 917 OG1 THR A 61 -9.051 -2.147 0.754 1.00 0.00 O ATOM 918 CG2 THR A 61 -8.223 -0.936 -1.164 1.00 0.00 C ATOM 0 H THR A 61 -10.428 0.169 2.144 1.00 0.00 H new ATOM 0 HA THR A 61 -7.613 0.091 1.287 1.00 0.00 H new ATOM 0 HB THR A 61 -10.131 -0.685 -0.235 1.00 0.00 H new ATOM 0 HG1 THR A 61 -9.323 -2.861 0.141 1.00 0.00 H new ATOM 0 HG21 THR A 61 -8.558 -1.741 -1.818 1.00 0.00 H new ATOM 0 HG22 THR A 61 -8.288 0.014 -1.695 1.00 0.00 H new ATOM 0 HG23 THR A 61 -7.190 -1.116 -0.867 1.00 0.00 H new ATOM 926 N GLY A 62 -7.725 2.038 -0.315 1.00 0.00 N ATOM 927 CA GLY A 62 -7.759 3.300 -1.028 1.00 0.00 C ATOM 928 C GLY A 62 -6.597 3.454 -1.990 1.00 0.00 C ATOM 929 O GLY A 62 -5.692 2.619 -2.021 1.00 0.00 O ATOM 0 H GLY A 62 -6.826 1.557 -0.337 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -8.696 3.377 -1.580 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -7.743 4.120 -0.310 1.00 0.00 H new ATOM 933 N LEU A 63 -6.623 4.522 -2.781 1.00 0.00 N ATOM 934 CA LEU A 63 -5.565 4.781 -3.751 1.00 0.00 C ATOM 935 C LEU A 63 -4.524 5.737 -3.179 1.00 0.00 C ATOM 936 O LEU A 63 -4.860 6.813 -2.683 1.00 0.00 O ATOM 937 CB LEU A 63 -6.156 5.361 -5.037 1.00 0.00 C ATOM 938 CG LEU A 63 -6.621 4.345 -6.080 1.00 0.00 C ATOM 939 CD1 LEU A 63 -7.738 4.927 -6.932 1.00 0.00 C ATOM 940 CD2 LEU A 63 -5.455 3.908 -6.956 1.00 0.00 C ATOM 0 H LEU A 63 -7.365 5.222 -2.769 1.00 0.00 H new ATOM 0 HA LEU A 63 -5.075 3.834 -3.979 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -7.004 5.992 -4.771 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -5.409 6.008 -5.497 1.00 0.00 H new ATOM 0 HG LEU A 63 -7.007 3.470 -5.558 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -8.056 4.189 -7.669 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -8.582 5.190 -6.295 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -7.378 5.819 -7.444 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.805 3.185 -7.693 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -5.040 4.776 -7.468 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -4.685 3.450 -6.335 1.00 0.00 H new ATOM 952 N PHE A 64 -3.258 5.340 -3.252 1.00 0.00 N ATOM 953 CA PHE A 64 -2.167 6.162 -2.744 1.00 0.00 C ATOM 954 C PHE A 64 -1.060 6.300 -3.784 1.00 0.00 C ATOM 955 O PHE A 64 -0.819 5.406 -4.595 1.00 0.00 O ATOM 956 CB PHE A 64 -1.602 5.557 -1.457 1.00 0.00 C ATOM 957 CG PHE A 64 -0.903 4.244 -1.668 1.00 0.00 C ATOM 958 CD1 PHE A 64 -1.631 3.085 -1.891 1.00 0.00 C ATOM 959 CD2 PHE A 64 0.479 4.168 -1.645 1.00 0.00 C ATOM 960 CE1 PHE A 64 -0.993 1.875 -2.085 1.00 0.00 C ATOM 961 CE2 PHE A 64 1.124 2.960 -1.839 1.00 0.00 C ATOM 962 CZ PHE A 64 0.388 1.813 -2.060 1.00 0.00 C ATOM 0 H PHE A 64 -2.962 4.453 -3.659 1.00 0.00 H new ATOM 0 HA PHE A 64 -2.563 7.154 -2.528 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -0.903 6.264 -1.009 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -2.414 5.417 -0.744 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -2.710 3.129 -1.913 1.00 0.00 H new ATOM 0 HD2 PHE A 64 1.060 5.062 -1.474 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -1.572 0.979 -2.256 1.00 0.00 H new ATOM 0 HE2 PHE A 64 2.203 2.914 -1.818 1.00 0.00 H new ATOM 0 HZ PHE A 64 0.890 0.869 -2.213 1.00 0.00 H new ATOM 972 N PRO A 65 -0.367 7.449 -3.759 1.00 0.00 N ATOM 973 CA PRO A 65 0.726 7.733 -4.695 1.00 0.00 C ATOM 974 C PRO A 65 1.957 6.874 -4.424 1.00 0.00 C ATOM 975 O PRO A 65 2.291 6.593 -3.275 1.00 0.00 O ATOM 976 CB PRO A 65 1.040 9.210 -4.435 1.00 0.00 C ATOM 977 CG PRO A 65 0.592 9.451 -3.036 1.00 0.00 C ATOM 978 CD PRO A 65 -0.599 8.559 -2.821 1.00 0.00 C ATOM 0 HA PRO A 65 0.447 7.516 -5.726 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.104 9.415 -4.551 1.00 0.00 H new ATOM 0 HB3 PRO A 65 0.513 9.856 -5.137 1.00 0.00 H new ATOM 0 HG2 PRO A 65 1.386 9.218 -2.327 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.327 10.498 -2.886 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.658 8.209 -1.791 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -1.533 9.078 -3.035 1.00 0.00 H new ATOM 986 N GLY A 66 2.628 6.456 -5.495 1.00 0.00 N ATOM 987 CA GLY A 66 3.814 5.632 -5.352 1.00 0.00 C ATOM 988 C GLY A 66 5.054 6.450 -5.049 1.00 0.00 C ATOM 989 O GLY A 66 6.172 5.940 -5.115 1.00 0.00 O ATOM 0 H GLY A 66 2.371 6.674 -6.458 1.00 0.00 H new ATOM 0 HA2 GLY A 66 3.656 4.908 -4.553 1.00 0.00 H new ATOM 0 HA3 GLY A 66 3.972 5.065 -6.269 1.00 0.00 H new ATOM 993 N ASN A 67 4.858 7.722 -4.720 1.00 0.00 N ATOM 994 CA ASN A 67 5.970 8.612 -4.409 1.00 0.00 C ATOM 995 C ASN A 67 6.148 8.754 -2.899 1.00 0.00 C ATOM 996 O ASN A 67 7.164 9.264 -2.430 1.00 0.00 O ATOM 997 CB ASN A 67 5.741 9.987 -5.038 1.00 0.00 C ATOM 998 CG ASN A 67 6.287 10.075 -6.450 1.00 0.00 C ATOM 999 OD1 ASN A 67 5.528 10.168 -7.416 1.00 0.00 O ATOM 1000 ND2 ASN A 67 7.609 10.044 -6.577 1.00 0.00 N ATOM 0 H ASN A 67 3.939 8.160 -4.662 1.00 0.00 H new ATOM 0 HA ASN A 67 6.879 8.176 -4.825 1.00 0.00 H new ATOM 0 HB2 ASN A 67 4.673 10.205 -5.050 1.00 0.00 H new ATOM 0 HB3 ASN A 67 6.215 10.750 -4.420 1.00 0.00 H new ATOM 0 HD21 ASN A 67 8.034 10.098 -7.503 1.00 0.00 H new ATOM 0 HD22 ASN A 67 8.199 9.966 -5.749 1.00 0.00 H new ATOM 1007 N TYR A 68 5.152 8.298 -2.147 1.00 0.00 N ATOM 1008 CA TYR A 68 5.197 8.376 -0.692 1.00 0.00 C ATOM 1009 C TYR A 68 5.407 6.994 -0.079 1.00 0.00 C ATOM 1010 O TYR A 68 5.157 6.785 1.108 1.00 0.00 O ATOM 1011 CB TYR A 68 3.907 8.994 -0.154 1.00 0.00 C ATOM 1012 CG TYR A 68 3.748 10.459 -0.495 1.00 0.00 C ATOM 1013 CD1 TYR A 68 3.518 10.866 -1.804 1.00 0.00 C ATOM 1014 CD2 TYR A 68 3.831 11.436 0.489 1.00 0.00 C ATOM 1015 CE1 TYR A 68 3.373 12.202 -2.120 1.00 0.00 C ATOM 1016 CE2 TYR A 68 3.688 12.774 0.182 1.00 0.00 C ATOM 1017 CZ TYR A 68 3.459 13.153 -1.125 1.00 0.00 C ATOM 1018 OH TYR A 68 3.316 14.485 -1.436 1.00 0.00 O ATOM 0 H TYR A 68 4.305 7.871 -2.521 1.00 0.00 H new ATOM 0 HA TYR A 68 6.039 9.009 -0.413 1.00 0.00 H new ATOM 0 HB2 TYR A 68 3.056 8.442 -0.553 1.00 0.00 H new ATOM 0 HB3 TYR A 68 3.883 8.877 0.929 1.00 0.00 H new ATOM 0 HD1 TYR A 68 3.452 10.125 -2.587 1.00 0.00 H new ATOM 0 HD2 TYR A 68 4.011 11.143 1.513 1.00 0.00 H new ATOM 0 HE1 TYR A 68 3.193 12.501 -3.142 1.00 0.00 H new ATOM 0 HE2 TYR A 68 3.755 13.520 0.960 1.00 0.00 H new ATOM 0 HH TYR A 68 3.402 15.022 -0.621 1.00 0.00 H new ATOM 1028 N VAL A 69 5.867 6.054 -0.898 1.00 0.00 N ATOM 1029 CA VAL A 69 6.111 4.692 -0.438 1.00 0.00 C ATOM 1030 C VAL A 69 7.402 4.136 -1.029 1.00 0.00 C ATOM 1031 O VAL A 69 8.029 4.767 -1.878 1.00 0.00 O ATOM 1032 CB VAL A 69 4.946 3.755 -0.810 1.00 0.00 C ATOM 1033 CG1 VAL A 69 3.753 3.998 0.104 1.00 0.00 C ATOM 1034 CG2 VAL A 69 4.556 3.942 -2.268 1.00 0.00 C ATOM 0 H VAL A 69 6.078 6.211 -1.884 1.00 0.00 H new ATOM 0 HA VAL A 69 6.199 4.737 0.648 1.00 0.00 H new ATOM 0 HB VAL A 69 5.274 2.724 -0.675 1.00 0.00 H new ATOM 0 HG11 VAL A 69 2.940 3.327 -0.173 1.00 0.00 H new ATOM 0 HG12 VAL A 69 4.042 3.809 1.138 1.00 0.00 H new ATOM 0 HG13 VAL A 69 3.422 5.031 0.003 1.00 0.00 H new ATOM 0 HG21 VAL A 69 3.732 3.272 -2.513 1.00 0.00 H new ATOM 0 HG22 VAL A 69 4.246 4.974 -2.432 1.00 0.00 H new ATOM 0 HG23 VAL A 69 5.410 3.714 -2.905 1.00 0.00 H new ATOM 1044 N GLU A 70 7.793 2.950 -0.574 1.00 0.00 N ATOM 1045 CA GLU A 70 9.011 2.310 -1.056 1.00 0.00 C ATOM 1046 C GLU A 70 8.846 0.794 -1.103 1.00 0.00 C ATOM 1047 O GLU A 70 7.895 0.244 -0.547 1.00 0.00 O ATOM 1048 CB GLU A 70 10.196 2.678 -0.164 1.00 0.00 C ATOM 1049 CG GLU A 70 10.825 4.017 -0.508 1.00 0.00 C ATOM 1050 CD GLU A 70 11.526 4.003 -1.853 1.00 0.00 C ATOM 1051 OE1 GLU A 70 12.424 3.157 -2.046 1.00 0.00 O ATOM 1052 OE2 GLU A 70 11.177 4.840 -2.712 1.00 0.00 O ATOM 0 H GLU A 70 7.284 2.413 0.128 1.00 0.00 H new ATOM 0 HA GLU A 70 9.203 2.669 -2.067 1.00 0.00 H new ATOM 0 HB2 GLU A 70 9.866 2.698 0.875 1.00 0.00 H new ATOM 0 HB3 GLU A 70 10.954 1.899 -0.243 1.00 0.00 H new ATOM 0 HG2 GLU A 70 10.053 4.787 -0.513 1.00 0.00 H new ATOM 0 HG3 GLU A 70 11.541 4.288 0.268 1.00 0.00 H new ATOM 1059 N SER A 71 9.780 0.123 -1.770 1.00 0.00 N ATOM 1060 CA SER A 71 9.738 -1.329 -1.894 1.00 0.00 C ATOM 1061 C SER A 71 10.722 -1.986 -0.932 1.00 0.00 C ATOM 1062 O SER A 71 11.937 -1.848 -1.080 1.00 0.00 O ATOM 1063 CB SER A 71 10.053 -1.750 -3.331 1.00 0.00 C ATOM 1064 OG SER A 71 11.375 -1.387 -3.689 1.00 0.00 O ATOM 0 H SER A 71 10.575 0.563 -2.233 1.00 0.00 H new ATOM 0 HA SER A 71 8.732 -1.661 -1.639 1.00 0.00 H new ATOM 0 HB2 SER A 71 9.928 -2.828 -3.434 1.00 0.00 H new ATOM 0 HB3 SER A 71 9.346 -1.281 -4.015 1.00 0.00 H new ATOM 0 HG SER A 71 11.932 -1.344 -2.884 1.00 0.00 H new ATOM 1070 N ILE A 72 10.189 -2.699 0.055 1.00 0.00 N ATOM 1071 CA ILE A 72 11.020 -3.378 1.041 1.00 0.00 C ATOM 1072 C ILE A 72 11.074 -4.878 0.775 1.00 0.00 C ATOM 1073 O ILE A 72 12.093 -5.526 1.016 1.00 0.00 O ATOM 1074 CB ILE A 72 10.502 -3.139 2.472 1.00 0.00 C ATOM 1075 CG1 ILE A 72 9.033 -3.554 2.583 1.00 0.00 C ATOM 1076 CG2 ILE A 72 10.677 -1.680 2.862 1.00 0.00 C ATOM 1077 CD1 ILE A 72 8.537 -3.642 4.008 1.00 0.00 C ATOM 0 H ILE A 72 9.186 -2.821 0.193 1.00 0.00 H new ATOM 0 HA ILE A 72 12.023 -2.960 0.951 1.00 0.00 H new ATOM 0 HB ILE A 72 11.085 -3.751 3.160 1.00 0.00 H new ATOM 0 HG12 ILE A 72 8.419 -2.838 2.037 1.00 0.00 H new ATOM 0 HG13 ILE A 72 8.900 -4.522 2.100 1.00 0.00 H new ATOM 0 HG21 ILE A 72 10.306 -1.527 3.876 1.00 0.00 H new ATOM 0 HG22 ILE A 72 11.734 -1.416 2.818 1.00 0.00 H new ATOM 0 HG23 ILE A 72 10.117 -1.049 2.172 1.00 0.00 H new ATOM 0 HD11 ILE A 72 7.489 -3.941 4.011 1.00 0.00 H new ATOM 0 HD12 ILE A 72 9.126 -4.379 4.553 1.00 0.00 H new ATOM 0 HD13 ILE A 72 8.638 -2.669 4.489 1.00 0.00 H new