USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 324 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 Set 1.1: A 23 TYR OH : rot 15:sc= -0.93 USER MOD Set 1.2: A 25 HIS : no HD1:sc= -2.03 K(o=-3,f=-6.8!) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 160:sc= -0.507 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -5.14! C(o=-5.1!,f=-15!) USER MOD Single : A 33 ASN : amide:sc= -0.0673 K(o=-0.067,f=-0.67) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -1.84 K(o=-1.8,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.349 -3.012 6.675 1.00 0.00 N ATOM 130 CA GLN A 10 4.848 -3.506 5.403 1.00 0.00 C ATOM 131 C GLN A 10 4.718 -2.358 4.401 1.00 0.00 C ATOM 132 O GLN A 10 5.004 -2.527 3.217 1.00 0.00 O ATOM 133 CB GLN A 10 3.513 -4.230 5.584 1.00 0.00 C ATOM 134 CG GLN A 10 3.402 -5.423 4.633 1.00 0.00 C ATOM 135 CD GLN A 10 3.511 -6.745 5.396 1.00 0.00 C ATOM 136 OE1 GLN A 10 4.582 -7.184 5.780 1.00 0.00 O ATOM 137 NE2 GLN A 10 2.344 -7.352 5.595 1.00 0.00 N ATOM 0 HA GLN A 10 5.564 -4.227 5.008 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.418 -4.572 6.615 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.692 -3.537 5.401 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.451 -5.383 4.103 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.189 -5.367 3.881 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.483 -6.929 5.247 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.310 -8.240 6.096 1.00 0.00 H new ATOM 146 N CYS A 11 4.286 -1.214 4.913 1.00 0.00 N ATOM 147 CA CYS A 11 4.114 -0.038 4.078 1.00 0.00 C ATOM 148 C CYS A 11 5.115 1.026 4.534 1.00 0.00 C ATOM 149 O CYS A 11 4.760 2.193 4.685 1.00 0.00 O ATOM 150 CB CYS A 11 2.675 0.479 4.117 1.00 0.00 C ATOM 151 SG CYS A 11 1.403 -0.811 4.376 1.00 0.00 S ATOM 0 H CYS A 11 4.050 -1.077 5.896 1.00 0.00 H new ATOM 0 HA CYS A 11 4.309 -0.297 3.037 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.591 1.218 4.914 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.464 0.995 3.180 1.00 0.00 H new ATOM 156 N ALA A 12 6.347 0.583 4.741 1.00 0.00 N ATOM 157 CA ALA A 12 7.402 1.483 5.177 1.00 0.00 C ATOM 158 C ALA A 12 8.458 1.594 4.076 1.00 0.00 C ATOM 159 O ALA A 12 9.643 1.375 4.323 1.00 0.00 O ATOM 160 CB ALA A 12 7.987 0.980 6.498 1.00 0.00 C ATOM 0 H ALA A 12 6.638 -0.386 4.615 1.00 0.00 H new ATOM 0 HA ALA A 12 7.006 2.483 5.355 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.778 1.654 6.826 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.203 0.947 7.254 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.398 -0.020 6.357 1.00 0.00 H new ATOM 166 N VAL A 13 7.991 1.936 2.884 1.00 0.00 N ATOM 167 CA VAL A 13 8.881 2.080 1.744 1.00 0.00 C ATOM 168 C VAL A 13 9.343 3.535 1.644 1.00 0.00 C ATOM 169 O VAL A 13 8.629 4.447 2.058 1.00 0.00 O ATOM 170 CB VAL A 13 8.188 1.584 0.473 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.163 0.810 -0.417 1.00 0.00 C ATOM 172 CG2 VAL A 13 6.963 0.732 0.813 1.00 0.00 C ATOM 0 H VAL A 13 7.008 2.118 2.683 1.00 0.00 H new ATOM 0 HA VAL A 13 9.771 1.464 1.874 1.00 0.00 H new ATOM 0 HB VAL A 13 7.846 2.456 -0.084 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.645 0.469 -1.313 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.990 1.460 -0.701 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.549 -0.051 0.129 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.489 0.392 -0.108 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.272 -0.132 1.402 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.254 1.328 1.388 1.00 0.00 H new ATOM 182 N PRO A 14 10.567 3.711 1.077 1.00 0.00 N ATOM 183 CA PRO A 14 11.133 5.040 0.917 1.00 0.00 C ATOM 184 C PRO A 14 10.455 5.790 -0.231 1.00 0.00 C ATOM 185 O PRO A 14 10.815 6.927 -0.532 1.00 0.00 O ATOM 186 CB PRO A 14 12.617 4.809 0.682 1.00 0.00 C ATOM 187 CG PRO A 14 12.751 3.356 0.257 1.00 0.00 C ATOM 188 CD PRO A 14 11.441 2.654 0.576 1.00 0.00 C ATOM 0 HA PRO A 14 10.975 5.673 1.790 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.999 5.478 -0.089 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.191 5.005 1.588 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.970 3.289 -0.809 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.578 2.879 0.783 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.020 2.179 -0.310 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.582 1.871 1.321 1.00 0.00 H new ATOM 196 N ALA A 15 9.485 5.124 -0.840 1.00 0.00 N ATOM 197 CA ALA A 15 8.754 5.713 -1.948 1.00 0.00 C ATOM 198 C ALA A 15 9.489 5.414 -3.256 1.00 0.00 C ATOM 199 O ALA A 15 8.873 5.350 -4.319 1.00 0.00 O ATOM 200 CB ALA A 15 8.582 7.214 -1.706 1.00 0.00 C ATOM 0 H ALA A 15 9.188 4.182 -0.587 1.00 0.00 H new ATOM 0 HA ALA A 15 7.757 5.278 -2.024 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.033 7.656 -2.538 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.028 7.372 -0.781 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.562 7.684 -1.627 1.00 0.00 H new ATOM 206 N LYS A 16 10.797 5.239 -3.135 1.00 0.00 N ATOM 207 CA LYS A 16 11.623 4.948 -4.295 1.00 0.00 C ATOM 208 C LYS A 16 11.660 3.435 -4.523 1.00 0.00 C ATOM 209 O LYS A 16 12.387 2.952 -5.389 1.00 0.00 O ATOM 210 CB LYS A 16 13.008 5.580 -4.138 1.00 0.00 C ATOM 211 CG LYS A 16 13.759 4.968 -2.954 1.00 0.00 C ATOM 212 CD LYS A 16 14.667 3.824 -3.413 1.00 0.00 C ATOM 213 CE LYS A 16 15.898 4.362 -4.146 1.00 0.00 C ATOM 214 NZ LYS A 16 16.587 3.271 -4.871 1.00 0.00 N ATOM 0 H LYS A 16 11.305 5.293 -2.252 1.00 0.00 H new ATOM 0 HA LYS A 16 11.193 5.395 -5.191 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.583 5.435 -5.052 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.907 6.655 -3.992 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.356 5.736 -2.461 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.045 4.598 -2.218 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.981 3.236 -2.551 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.111 3.155 -4.070 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.599 5.141 -4.847 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.582 4.821 -3.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.420 3.653 -5.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.889 2.541 -4.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.937 2.851 -5.566 1.00 0.00 H new ATOM 228 N ASP A 17 10.866 2.730 -3.731 1.00 0.00 N ATOM 229 CA ASP A 17 10.798 1.283 -3.836 1.00 0.00 C ATOM 230 C ASP A 17 9.334 0.850 -3.934 1.00 0.00 C ATOM 231 O ASP A 17 9.003 -0.301 -3.656 1.00 0.00 O ATOM 232 CB ASP A 17 11.408 0.612 -2.603 1.00 0.00 C ATOM 233 CG ASP A 17 12.584 -0.323 -2.891 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.627 -0.849 -4.024 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.414 -0.490 -1.971 1.00 0.00 O ATOM 0 H ASP A 17 10.264 3.134 -3.014 1.00 0.00 H new ATOM 0 HA ASP A 17 11.356 0.983 -4.723 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.741 1.388 -1.913 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.629 0.045 -2.094 1.00 0.00 H new ATOM 240 N ARG A 18 8.496 1.797 -4.329 1.00 0.00 N ATOM 241 CA ARG A 18 7.075 1.529 -4.467 1.00 0.00 C ATOM 242 C ARG A 18 6.806 0.737 -5.748 1.00 0.00 C ATOM 243 O ARG A 18 7.321 1.077 -6.812 1.00 0.00 O ATOM 244 CB ARG A 18 6.269 2.830 -4.502 1.00 0.00 C ATOM 245 CG ARG A 18 6.783 3.820 -3.455 1.00 0.00 C ATOM 246 CD ARG A 18 6.122 3.574 -2.097 1.00 0.00 C ATOM 247 NE ARG A 18 5.714 4.862 -1.491 1.00 0.00 N ATOM 248 CZ ARG A 18 5.611 5.072 -0.172 1.00 0.00 C ATOM 249 NH1 ARG A 18 5.884 4.082 0.688 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.234 6.273 0.287 1.00 0.00 N ATOM 0 H ARG A 18 8.774 2.751 -4.558 1.00 0.00 H new ATOM 0 HA ARG A 18 6.763 0.945 -3.601 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.335 3.277 -5.494 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.216 2.615 -4.319 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.865 3.725 -3.360 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.580 4.840 -3.783 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.252 2.928 -2.218 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.815 3.055 -1.435 1.00 0.00 H new ATOM 0 HE ARG A 18 5.498 5.638 -2.117 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.171 3.168 0.339 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.805 4.243 1.692 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.026 7.027 -0.368 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.155 6.433 1.291 1.00 0.00 H new ATOM 264 N VAL A 19 6.000 -0.305 -5.604 1.00 0.00 N ATOM 265 CA VAL A 19 5.657 -1.148 -6.736 1.00 0.00 C ATOM 266 C VAL A 19 4.377 -0.623 -7.389 1.00 0.00 C ATOM 267 O VAL A 19 3.980 -1.093 -8.454 1.00 0.00 O ATOM 268 CB VAL A 19 5.543 -2.607 -6.287 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.503 -3.549 -7.491 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.684 -2.978 -5.337 1.00 0.00 C ATOM 0 H VAL A 19 5.575 -0.584 -4.720 1.00 0.00 H new ATOM 0 HA VAL A 19 6.444 -1.114 -7.489 1.00 0.00 H new ATOM 0 HB VAL A 19 4.605 -2.719 -5.744 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.422 -4.579 -7.144 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.642 -3.307 -8.114 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.417 -3.433 -8.074 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.580 -4.019 -5.033 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.639 -2.842 -5.845 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.647 -2.337 -4.456 1.00 0.00 H new ATOM 280 N ASP A 20 3.766 0.346 -6.722 1.00 0.00 N ATOM 281 CA ASP A 20 2.539 0.941 -7.224 1.00 0.00 C ATOM 282 C ASP A 20 1.508 -0.162 -7.474 1.00 0.00 C ATOM 283 O ASP A 20 1.610 -0.903 -8.450 1.00 0.00 O ATOM 284 CB ASP A 20 2.781 1.670 -8.547 1.00 0.00 C ATOM 285 CG ASP A 20 1.518 1.991 -9.349 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.907 1.026 -9.856 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.193 3.195 -9.438 1.00 0.00 O ATOM 0 H ASP A 20 4.098 0.733 -5.839 1.00 0.00 H new ATOM 0 HA ASP A 20 2.181 1.653 -6.480 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.308 2.601 -8.340 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.441 1.061 -9.165 1.00 0.00 H new ATOM 292 N CYS A 21 0.537 -0.235 -6.575 1.00 0.00 N ATOM 293 CA CYS A 21 -0.511 -1.235 -6.685 1.00 0.00 C ATOM 294 C CYS A 21 -1.431 -0.840 -7.843 1.00 0.00 C ATOM 295 O CYS A 21 -2.266 -1.633 -8.275 1.00 0.00 O ATOM 296 CB CYS A 21 -1.282 -1.394 -5.373 1.00 0.00 C ATOM 297 SG CYS A 21 -1.611 -3.125 -4.882 1.00 0.00 S ATOM 0 H CYS A 21 0.454 0.382 -5.767 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.067 -2.209 -6.889 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.721 -0.906 -4.576 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.233 -0.869 -5.461 1.00 0.00 H new ATOM 302 N GLY A 22 -1.246 0.385 -8.312 1.00 0.00 N ATOM 303 CA GLY A 22 -2.049 0.895 -9.410 1.00 0.00 C ATOM 304 C GLY A 22 -3.543 0.754 -9.110 1.00 0.00 C ATOM 305 O GLY A 22 -4.190 -0.178 -9.586 1.00 0.00 O ATOM 0 H GLY A 22 -0.552 1.039 -7.952 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.807 1.943 -9.585 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.806 0.354 -10.325 1.00 0.00 H new ATOM 309 N TYR A 23 -4.046 1.692 -8.322 1.00 0.00 N ATOM 310 CA TYR A 23 -5.451 1.684 -7.952 1.00 0.00 C ATOM 311 C TYR A 23 -5.987 3.109 -7.803 1.00 0.00 C ATOM 312 O TYR A 23 -5.261 4.009 -7.384 1.00 0.00 O ATOM 313 CB TYR A 23 -5.527 0.979 -6.596 1.00 0.00 C ATOM 314 CG TYR A 23 -6.740 0.060 -6.439 1.00 0.00 C ATOM 315 CD1 TYR A 23 -7.106 -0.782 -7.469 1.00 0.00 C ATOM 316 CD2 TYR A 23 -7.469 0.074 -5.267 1.00 0.00 C ATOM 317 CE1 TYR A 23 -8.248 -1.647 -7.321 1.00 0.00 C ATOM 318 CE2 TYR A 23 -8.610 -0.791 -5.119 1.00 0.00 C ATOM 319 CZ TYR A 23 -8.944 -1.609 -6.154 1.00 0.00 C ATOM 320 OH TYR A 23 -10.022 -2.426 -6.014 1.00 0.00 O ATOM 0 H TYR A 23 -3.506 2.463 -7.929 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.046 1.184 -8.717 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.619 0.393 -6.451 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.550 1.731 -5.808 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.536 -0.792 -8.386 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.183 0.734 -4.461 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -8.545 -2.311 -8.119 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.188 -0.791 -4.207 1.00 0.00 H new ATOM 0 HH TYR A 23 -10.005 -3.113 -6.713 1.00 0.00 H new ATOM 330 N PRO A 24 -7.288 3.275 -8.165 1.00 0.00 N ATOM 331 CA PRO A 24 -7.930 4.576 -8.076 1.00 0.00 C ATOM 332 C PRO A 24 -8.253 4.929 -6.623 1.00 0.00 C ATOM 333 O PRO A 24 -7.451 5.567 -5.942 1.00 0.00 O ATOM 334 CB PRO A 24 -9.169 4.464 -8.949 1.00 0.00 C ATOM 335 CG PRO A 24 -9.425 2.975 -9.121 1.00 0.00 C ATOM 336 CD PRO A 24 -8.179 2.232 -8.666 1.00 0.00 C ATOM 0 HA PRO A 24 -7.288 5.386 -8.421 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.022 4.955 -8.481 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.012 4.947 -9.913 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.290 2.666 -8.534 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.648 2.744 -10.163 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.413 1.504 -7.889 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.722 1.683 -9.490 1.00 0.00 H new ATOM 344 N HIS A 25 -9.429 4.499 -6.190 1.00 0.00 N ATOM 345 CA HIS A 25 -9.868 4.763 -4.830 1.00 0.00 C ATOM 346 C HIS A 25 -8.835 4.215 -3.842 1.00 0.00 C ATOM 347 O HIS A 25 -8.967 3.091 -3.361 1.00 0.00 O ATOM 348 CB HIS A 25 -11.271 4.200 -4.593 1.00 0.00 C ATOM 349 CG HIS A 25 -11.434 2.759 -5.013 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.662 2.205 -5.329 1.00 0.00 N ATOM 351 CD2 HIS A 25 -10.512 1.766 -5.166 1.00 0.00 C ATOM 352 CE1 HIS A 25 -12.476 0.934 -5.656 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.143 0.664 -5.553 1.00 0.00 N ATOM 0 H HIS A 25 -10.091 3.970 -6.757 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.939 5.839 -4.669 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.513 4.288 -3.534 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.993 4.810 -5.137 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -9.449 1.860 -5.000 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.245 0.235 -5.952 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -10.703 -0.237 -5.742 1.00 0.00 H new ATOM 362 N VAL A 26 -7.831 5.035 -3.570 1.00 0.00 N ATOM 363 CA VAL A 26 -6.777 4.647 -2.649 1.00 0.00 C ATOM 364 C VAL A 26 -6.818 5.559 -1.421 1.00 0.00 C ATOM 365 O VAL A 26 -6.684 6.775 -1.542 1.00 0.00 O ATOM 366 CB VAL A 26 -5.424 4.667 -3.363 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.386 3.637 -4.494 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.100 6.068 -3.886 1.00 0.00 C ATOM 0 H VAL A 26 -7.725 5.967 -3.971 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.931 3.625 -2.301 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.658 4.396 -2.637 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.414 3.672 -4.985 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.550 2.640 -4.084 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.167 3.864 -5.219 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.133 6.054 -4.389 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.871 6.381 -4.590 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.065 6.769 -3.052 1.00 0.00 H new ATOM 378 N THR A 27 -7.003 4.935 -0.266 1.00 0.00 N ATOM 379 CA THR A 27 -7.063 5.675 0.983 1.00 0.00 C ATOM 380 C THR A 27 -6.302 4.930 2.081 1.00 0.00 C ATOM 381 O THR A 27 -5.856 3.802 1.877 1.00 0.00 O ATOM 382 CB THR A 27 -8.536 5.915 1.320 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.928 4.737 2.019 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.428 5.924 0.076 1.00 0.00 C ATOM 0 H THR A 27 -7.113 3.926 -0.169 1.00 0.00 H new ATOM 0 HA THR A 27 -6.573 6.645 0.892 1.00 0.00 H new ATOM 0 HB THR A 27 -8.638 6.864 1.846 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.734 4.921 2.544 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.463 6.098 0.371 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.105 6.717 -0.598 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.353 4.963 -0.433 1.00 0.00 H new ATOM 392 N PRO A 28 -6.173 5.609 3.253 1.00 0.00 N ATOM 393 CA PRO A 28 -5.473 5.024 4.383 1.00 0.00 C ATOM 394 C PRO A 28 -6.327 3.949 5.060 1.00 0.00 C ATOM 395 O PRO A 28 -6.285 3.794 6.279 1.00 0.00 O ATOM 396 CB PRO A 28 -5.157 6.195 5.300 1.00 0.00 C ATOM 397 CG PRO A 28 -6.092 7.317 4.879 1.00 0.00 C ATOM 398 CD PRO A 28 -6.688 6.946 3.531 1.00 0.00 C ATOM 0 HA PRO A 28 -4.559 4.507 4.090 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.314 5.927 6.345 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.114 6.498 5.202 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.880 7.456 5.620 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.550 8.260 4.810 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.777 6.951 3.565 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.390 7.654 2.758 1.00 0.00 H new ATOM 406 N LYS A 29 -7.081 3.234 4.238 1.00 0.00 N ATOM 407 CA LYS A 29 -7.943 2.178 4.742 1.00 0.00 C ATOM 408 C LYS A 29 -8.549 1.414 3.562 1.00 0.00 C ATOM 409 O LYS A 29 -8.658 0.189 3.602 1.00 0.00 O ATOM 410 CB LYS A 29 -8.985 2.750 5.704 1.00 0.00 C ATOM 411 CG LYS A 29 -9.422 1.700 6.728 1.00 0.00 C ATOM 412 CD LYS A 29 -10.878 1.287 6.503 1.00 0.00 C ATOM 413 CE LYS A 29 -11.260 0.113 7.406 1.00 0.00 C ATOM 414 NZ LYS A 29 -11.980 0.595 8.606 1.00 0.00 N ATOM 0 H LYS A 29 -7.113 3.365 3.227 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.365 1.460 5.325 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.571 3.616 6.220 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.852 3.098 5.142 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.777 0.825 6.655 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.305 2.099 7.736 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.535 2.133 6.703 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.024 1.010 5.459 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.887 -0.588 6.855 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.363 -0.429 7.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.232 -0.215 9.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.369 1.246 9.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.846 1.093 8.315 1.00 0.00 H new ATOM 428 N GLU A 30 -8.927 2.169 2.541 1.00 0.00 N ATOM 429 CA GLU A 30 -9.518 1.578 1.353 1.00 0.00 C ATOM 430 C GLU A 30 -8.435 0.935 0.484 1.00 0.00 C ATOM 431 O GLU A 30 -8.665 -0.105 -0.132 1.00 0.00 O ATOM 432 CB GLU A 30 -10.311 2.619 0.559 1.00 0.00 C ATOM 433 CG GLU A 30 -11.635 2.037 0.061 1.00 0.00 C ATOM 434 CD GLU A 30 -12.722 3.113 0.011 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.637 4.045 0.839 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.614 2.978 -0.854 1.00 0.00 O ATOM 0 H GLU A 30 -8.835 3.184 2.512 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.214 0.800 1.667 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.505 3.489 1.186 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.719 2.963 -0.289 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -11.497 1.608 -0.931 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.950 1.227 0.718 1.00 0.00 H new ATOM 443 N CYS A 31 -7.278 1.580 0.462 1.00 0.00 N ATOM 444 CA CYS A 31 -6.159 1.084 -0.321 1.00 0.00 C ATOM 445 C CYS A 31 -5.519 -0.079 0.440 1.00 0.00 C ATOM 446 O CYS A 31 -4.887 -0.946 -0.161 1.00 0.00 O ATOM 447 CB CYS A 31 -5.149 2.191 -0.628 1.00 0.00 C ATOM 448 SG CYS A 31 -3.449 1.605 -0.967 1.00 0.00 S ATOM 0 H CYS A 31 -7.091 2.442 0.974 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.516 0.731 -1.288 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.502 2.757 -1.490 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.119 2.881 0.216 1.00 0.00 H new ATOM 453 N ASN A 32 -5.704 -0.059 1.752 1.00 0.00 N ATOM 454 CA ASN A 32 -5.152 -1.101 2.601 1.00 0.00 C ATOM 455 C ASN A 32 -6.226 -2.158 2.867 1.00 0.00 C ATOM 456 O ASN A 32 -5.976 -3.139 3.566 1.00 0.00 O ATOM 457 CB ASN A 32 -4.704 -0.533 3.949 1.00 0.00 C ATOM 458 CG ASN A 32 -3.994 0.811 3.769 1.00 0.00 C ATOM 459 OD1 ASN A 32 -4.520 1.747 3.191 1.00 0.00 O ATOM 460 ND2 ASN A 32 -2.773 0.852 4.295 1.00 0.00 N ATOM 0 H ASN A 32 -6.228 0.662 2.248 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.293 -1.534 2.088 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.569 -0.407 4.600 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.035 -1.239 4.441 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -2.217 1.704 4.227 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -2.393 0.031 4.766 1.00 0.00 H new ATOM 467 N ASN A 33 -7.398 -1.922 2.296 1.00 0.00 N ATOM 468 CA ASN A 33 -8.510 -2.842 2.463 1.00 0.00 C ATOM 469 C ASN A 33 -8.590 -3.766 1.246 1.00 0.00 C ATOM 470 O ASN A 33 -8.747 -4.977 1.391 1.00 0.00 O ATOM 471 CB ASN A 33 -9.837 -2.087 2.571 1.00 0.00 C ATOM 472 CG ASN A 33 -11.024 -3.043 2.438 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.992 -4.179 2.882 1.00 0.00 O ATOM 474 ND2 ASN A 33 -12.070 -2.522 1.803 1.00 0.00 N ATOM 0 H ASN A 33 -7.602 -1.107 1.717 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.342 -3.411 3.377 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.888 -1.569 3.529 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.890 -1.325 1.793 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.912 -3.081 1.663 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -12.031 -1.564 1.456 1.00 0.00 H new ATOM 481 N ARG A 34 -8.477 -3.159 0.074 1.00 0.00 N ATOM 482 CA ARG A 34 -8.534 -3.912 -1.167 1.00 0.00 C ATOM 483 C ARG A 34 -7.515 -5.053 -1.143 1.00 0.00 C ATOM 484 O ARG A 34 -7.769 -6.128 -1.683 1.00 0.00 O ATOM 485 CB ARG A 34 -8.252 -3.011 -2.371 1.00 0.00 C ATOM 486 CG ARG A 34 -9.015 -3.493 -3.607 1.00 0.00 C ATOM 487 CD ARG A 34 -8.999 -5.020 -3.700 1.00 0.00 C ATOM 488 NE ARG A 34 -9.671 -5.459 -4.943 1.00 0.00 N ATOM 489 CZ ARG A 34 -9.770 -6.737 -5.333 1.00 0.00 C ATOM 490 NH1 ARG A 34 -9.241 -7.710 -4.579 1.00 0.00 N ATOM 491 NH2 ARG A 34 -10.398 -7.042 -6.477 1.00 0.00 N ATOM 0 H ARG A 34 -8.346 -2.154 -0.042 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.540 -4.321 -1.261 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.540 -1.986 -2.138 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.182 -3.002 -2.580 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.045 -3.138 -3.564 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -8.568 -3.066 -4.504 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.971 -5.383 -3.685 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.501 -5.450 -2.834 1.00 0.00 H new ATOM 0 HE ARG A 34 -10.085 -4.744 -5.541 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -8.763 -7.478 -3.708 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -9.316 -8.683 -4.876 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -10.801 -6.301 -7.051 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -10.473 -8.015 -6.774 1.00 0.00 H new ATOM 505 N GLY A 35 -6.383 -4.779 -0.511 1.00 0.00 N ATOM 506 CA GLY A 35 -5.325 -5.770 -0.409 1.00 0.00 C ATOM 507 C GLY A 35 -3.997 -5.208 -0.922 1.00 0.00 C ATOM 508 O GLY A 35 -3.528 -5.594 -1.992 1.00 0.00 O ATOM 0 H GLY A 35 -6.175 -3.886 -0.065 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.215 -6.084 0.629 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.595 -6.656 -0.983 1.00 0.00 H new ATOM 512 N CYS A 36 -3.429 -4.306 -0.136 1.00 0.00 N ATOM 513 CA CYS A 36 -2.165 -3.688 -0.497 1.00 0.00 C ATOM 514 C CYS A 36 -1.777 -2.704 0.609 1.00 0.00 C ATOM 515 O CYS A 36 -2.236 -2.829 1.744 1.00 0.00 O ATOM 516 CB CYS A 36 -2.239 -3.007 -1.865 1.00 0.00 C ATOM 517 SG CYS A 36 -0.971 -3.556 -3.065 1.00 0.00 S ATOM 0 H CYS A 36 -3.821 -3.988 0.750 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.395 -4.455 -0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.225 -3.187 -2.292 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.144 -1.930 -1.725 1.00 0.00 H new ATOM 522 N CYS A 37 -0.938 -1.748 0.240 1.00 0.00 N ATOM 523 CA CYS A 37 -0.483 -0.744 1.187 1.00 0.00 C ATOM 524 C CYS A 37 -0.845 0.636 0.634 1.00 0.00 C ATOM 525 O CYS A 37 -0.872 0.835 -0.580 1.00 0.00 O ATOM 526 CB CYS A 37 1.015 -0.871 1.470 1.00 0.00 C ATOM 527 SG CYS A 37 1.450 -2.079 2.774 1.00 0.00 S ATOM 0 H CYS A 37 -0.561 -1.647 -0.702 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.980 -0.892 2.146 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.522 -1.155 0.548 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.400 0.107 1.757 1.00 0.00 H new ATOM 532 N PHE A 38 -1.114 1.553 1.551 1.00 0.00 N ATOM 533 CA PHE A 38 -1.473 2.909 1.171 1.00 0.00 C ATOM 534 C PHE A 38 -0.435 3.913 1.675 1.00 0.00 C ATOM 535 O PHE A 38 0.489 3.545 2.399 1.00 0.00 O ATOM 536 CB PHE A 38 -2.822 3.215 1.825 1.00 0.00 C ATOM 537 CG PHE A 38 -3.270 4.670 1.676 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.866 5.083 0.525 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.073 5.551 2.693 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.282 6.434 0.386 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.489 6.901 2.554 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.085 7.314 1.403 1.00 0.00 C ATOM 0 H PHE A 38 -1.091 1.384 2.557 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.520 2.991 0.085 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.581 2.565 1.389 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.764 2.970 2.886 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.023 4.384 -0.283 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.600 5.223 3.607 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.755 6.762 -0.528 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.332 7.600 3.362 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.402 8.341 1.297 1.00 0.00 H new ATOM 552 N ASP A 39 -0.622 5.162 1.273 1.00 0.00 N ATOM 553 CA ASP A 39 0.287 6.222 1.675 1.00 0.00 C ATOM 554 C ASP A 39 -0.180 7.546 1.067 1.00 0.00 C ATOM 555 O ASP A 39 -0.728 7.568 -0.034 1.00 0.00 O ATOM 556 CB ASP A 39 1.707 5.947 1.178 1.00 0.00 C ATOM 557 CG ASP A 39 2.695 7.098 1.377 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.316 7.132 2.461 1.00 0.00 O ATOM 559 OD2 ASP A 39 2.808 7.918 0.440 1.00 0.00 O ATOM 0 H ASP A 39 -1.390 5.463 0.673 1.00 0.00 H new ATOM 0 HA ASP A 39 0.290 6.270 2.764 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.091 5.065 1.691 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.664 5.704 0.116 1.00 0.00 H new ATOM 564 N SER A 40 0.054 8.617 1.811 1.00 0.00 N ATOM 565 CA SER A 40 -0.335 9.942 1.359 1.00 0.00 C ATOM 566 C SER A 40 0.768 10.951 1.685 1.00 0.00 C ATOM 567 O SER A 40 0.548 12.159 1.617 1.00 0.00 O ATOM 568 CB SER A 40 -1.657 10.375 1.997 1.00 0.00 C ATOM 569 OG SER A 40 -1.540 10.535 3.409 1.00 0.00 O ATOM 0 H SER A 40 0.508 8.594 2.724 1.00 0.00 H new ATOM 0 HA SER A 40 -0.478 9.907 0.279 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.984 11.314 1.551 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.425 9.634 1.778 1.00 0.00 H new ATOM 0 HG SER A 40 -2.404 10.813 3.779 1.00 0.00 H new ATOM 575 N ARG A 41 1.930 10.418 2.030 1.00 0.00 N ATOM 576 CA ARG A 41 3.068 11.257 2.367 1.00 0.00 C ATOM 577 C ARG A 41 3.445 12.141 1.176 1.00 0.00 C ATOM 578 O ARG A 41 3.675 13.339 1.336 1.00 0.00 O ATOM 579 CB ARG A 41 4.277 10.410 2.768 1.00 0.00 C ATOM 580 CG ARG A 41 5.106 11.114 3.844 1.00 0.00 C ATOM 581 CD ARG A 41 5.869 10.100 4.699 1.00 0.00 C ATOM 582 NE ARG A 41 6.489 10.780 5.858 1.00 0.00 N ATOM 583 CZ ARG A 41 6.844 10.159 6.992 1.00 0.00 C ATOM 584 NH1 ARG A 41 6.643 8.841 7.125 1.00 0.00 N ATOM 585 NH2 ARG A 41 7.400 10.857 7.992 1.00 0.00 N ATOM 0 H ARG A 41 2.109 9.415 2.084 1.00 0.00 H new ATOM 0 HA ARG A 41 2.781 11.882 3.212 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.941 9.442 3.138 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.898 10.218 1.893 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.809 11.802 3.374 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.452 11.712 4.479 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.191 9.320 5.045 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.637 9.612 4.100 1.00 0.00 H new ATOM 0 HE ARG A 41 6.657 11.784 5.790 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.220 8.310 6.364 1.00 0.00 H new ATOM 0 HH12 ARG A 41 6.913 8.368 7.988 1.00 0.00 H new ATOM 0 HH21 ARG A 41 7.553 11.860 7.890 1.00 0.00 H new ATOM 0 HH22 ARG A 41 7.670 10.385 8.855 1.00 0.00 H new ATOM 599 N ILE A 42 3.498 11.516 0.009 1.00 0.00 N ATOM 600 CA ILE A 42 3.843 12.231 -1.208 1.00 0.00 C ATOM 601 C ILE A 42 3.045 11.653 -2.378 1.00 0.00 C ATOM 602 O ILE A 42 2.954 10.436 -2.531 1.00 0.00 O ATOM 603 CB ILE A 42 5.357 12.213 -1.428 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.005 11.039 -0.692 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.984 13.552 -1.034 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.480 9.703 -1.223 1.00 0.00 C ATOM 0 H ILE A 42 3.308 10.522 -0.120 1.00 0.00 H new ATOM 0 HA ILE A 42 3.568 13.282 -1.123 1.00 0.00 H new ATOM 0 HB ILE A 42 5.545 12.069 -2.492 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.087 11.082 -0.812 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.800 11.116 0.376 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.061 13.513 -1.200 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.552 14.348 -1.640 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.786 13.750 0.019 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.956 8.884 -0.683 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.401 9.653 -1.079 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.709 9.619 -2.285 1.00 0.00 H new ATOM 618 N PRO A 43 2.472 12.578 -3.195 1.00 0.00 N ATOM 619 CA PRO A 43 1.684 12.172 -4.347 1.00 0.00 C ATOM 620 C PRO A 43 2.584 11.678 -5.480 1.00 0.00 C ATOM 621 O PRO A 43 2.231 10.741 -6.195 1.00 0.00 O ATOM 622 CB PRO A 43 0.876 13.404 -4.723 1.00 0.00 C ATOM 623 CG PRO A 43 1.579 14.581 -4.067 1.00 0.00 C ATOM 624 CD PRO A 43 2.558 14.027 -3.044 1.00 0.00 C ATOM 0 HA PRO A 43 1.026 11.330 -4.132 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.834 13.528 -5.805 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.152 13.318 -4.372 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.104 15.177 -4.814 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.855 15.238 -3.586 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.570 14.385 -3.231 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.292 14.336 -2.033 1.00 0.00 H new ATOM 632 N GLY A 44 3.731 12.330 -5.610 1.00 0.00 N ATOM 633 CA GLY A 44 4.684 11.969 -6.645 1.00 0.00 C ATOM 634 C GLY A 44 4.763 10.450 -6.812 1.00 0.00 C ATOM 635 O GLY A 44 4.728 9.943 -7.932 1.00 0.00 O ATOM 0 H GLY A 44 4.021 13.106 -5.015 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.391 12.428 -7.590 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.668 12.362 -6.391 1.00 0.00 H new ATOM 639 N VAL A 45 4.868 9.767 -5.681 1.00 0.00 N ATOM 640 CA VAL A 45 4.952 8.317 -5.688 1.00 0.00 C ATOM 641 C VAL A 45 3.539 7.728 -5.687 1.00 0.00 C ATOM 642 O VAL A 45 2.561 8.454 -5.512 1.00 0.00 O ATOM 643 CB VAL A 45 5.801 7.836 -4.510 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.890 8.854 -4.168 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.927 7.537 -3.290 1.00 0.00 C ATOM 0 H VAL A 45 4.897 10.191 -4.754 1.00 0.00 H new ATOM 0 HA VAL A 45 5.449 7.968 -6.593 1.00 0.00 H new ATOM 0 HB VAL A 45 6.291 6.908 -4.806 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.479 8.488 -3.327 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.539 8.996 -5.032 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.428 9.805 -3.901 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.555 7.197 -2.467 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.397 8.441 -2.992 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.206 6.759 -3.541 1.00 0.00 H new ATOM 655 N PRO A 46 3.476 6.385 -5.888 1.00 0.00 N ATOM 656 CA PRO A 46 2.199 5.691 -5.911 1.00 0.00 C ATOM 657 C PRO A 46 1.631 5.541 -4.499 1.00 0.00 C ATOM 658 O PRO A 46 1.939 4.577 -3.800 1.00 0.00 O ATOM 659 CB PRO A 46 2.489 4.357 -6.579 1.00 0.00 C ATOM 660 CG PRO A 46 3.993 4.161 -6.485 1.00 0.00 C ATOM 661 CD PRO A 46 4.613 5.494 -6.098 1.00 0.00 C ATOM 0 HA PRO A 46 1.433 6.238 -6.460 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.958 3.547 -6.080 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.160 4.361 -7.618 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.233 3.399 -5.744 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.393 3.816 -7.438 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.216 5.403 -5.195 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.269 5.868 -6.884 1.00 0.00 H new ATOM 669 N TRP A 47 0.810 6.510 -4.120 1.00 0.00 N ATOM 670 CA TRP A 47 0.196 6.498 -2.803 1.00 0.00 C ATOM 671 C TRP A 47 -0.029 5.039 -2.399 1.00 0.00 C ATOM 672 O TRP A 47 0.421 4.609 -1.339 1.00 0.00 O ATOM 673 CB TRP A 47 -1.090 7.326 -2.791 1.00 0.00 C ATOM 674 CG TRP A 47 -0.880 8.796 -2.421 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.207 9.551 -2.627 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.832 9.664 -1.770 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.027 10.836 -2.158 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.253 10.907 -1.620 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.140 9.406 -1.322 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.907 11.991 -1.021 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.780 10.499 -0.726 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.210 11.757 -0.567 1.00 0.00 C ATOM 0 H TRP A 47 0.556 7.308 -4.702 1.00 0.00 H new ATOM 0 HA TRP A 47 0.851 6.966 -2.068 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.554 7.273 -3.776 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.790 6.881 -2.084 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.111 9.198 -3.101 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.708 11.594 -2.199 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.613 8.441 -1.429 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.432 12.955 -0.915 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.787 10.355 -0.364 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.770 12.550 -0.095 1.00 0.00 H new ATOM 693 N CYS A 48 -0.725 4.319 -3.267 1.00 0.00 N ATOM 694 CA CYS A 48 -1.014 2.918 -3.014 1.00 0.00 C ATOM 695 C CYS A 48 0.074 2.074 -3.682 1.00 0.00 C ATOM 696 O CYS A 48 0.168 2.033 -4.907 1.00 0.00 O ATOM 697 CB CYS A 48 -2.413 2.533 -3.499 1.00 0.00 C ATOM 698 SG CYS A 48 -3.098 1.014 -2.741 1.00 0.00 S ATOM 0 H CYS A 48 -1.097 4.680 -4.146 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.009 2.731 -1.940 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.093 3.361 -3.297 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.384 2.401 -4.581 1.00 0.00 H new ATOM 703 N PHE A 49 0.868 1.422 -2.846 1.00 0.00 N ATOM 704 CA PHE A 49 1.946 0.581 -3.340 1.00 0.00 C ATOM 705 C PHE A 49 1.942 -0.781 -2.644 1.00 0.00 C ATOM 706 O PHE A 49 1.274 -0.961 -1.626 1.00 0.00 O ATOM 707 CB PHE A 49 3.257 1.301 -3.019 1.00 0.00 C ATOM 708 CG PHE A 49 3.329 1.859 -1.597 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.452 1.013 -0.539 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.270 3.202 -1.389 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.518 1.530 0.781 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.337 3.720 -0.069 1.00 0.00 C ATOM 713 CZ PHE A 49 3.460 2.873 0.989 1.00 0.00 C ATOM 0 H PHE A 49 0.787 1.459 -1.830 1.00 0.00 H new ATOM 0 HA PHE A 49 1.826 0.412 -4.410 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.086 0.609 -3.169 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.393 2.119 -3.726 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.499 -0.053 -0.704 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.172 3.874 -2.228 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.614 0.857 1.620 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.290 4.786 0.096 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.512 3.267 1.993 1.00 0.00 H new ATOM 723 N LYS A 50 2.696 -1.706 -3.220 1.00 0.00 N ATOM 724 CA LYS A 50 2.788 -3.047 -2.667 1.00 0.00 C ATOM 725 C LYS A 50 3.536 -2.994 -1.334 1.00 0.00 C ATOM 726 O LYS A 50 4.191 -2.000 -1.024 1.00 0.00 O ATOM 727 CB LYS A 50 3.411 -4.004 -3.685 1.00 0.00 C ATOM 728 CG LYS A 50 2.495 -4.188 -4.897 1.00 0.00 C ATOM 729 CD LYS A 50 2.628 -5.599 -5.475 1.00 0.00 C ATOM 730 CE LYS A 50 2.733 -5.557 -7.001 1.00 0.00 C ATOM 731 NZ LYS A 50 1.847 -6.575 -7.609 1.00 0.00 N ATOM 0 H LYS A 50 3.249 -1.553 -4.064 1.00 0.00 H new ATOM 0 HA LYS A 50 1.794 -3.443 -2.459 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.377 -3.617 -4.010 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.597 -4.970 -3.215 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.460 -4.006 -4.606 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.745 -3.453 -5.662 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.511 -6.085 -5.059 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.766 -6.199 -5.182 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.460 -4.566 -7.363 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.764 -5.735 -7.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.930 -6.533 -8.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.126 -7.520 -7.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.862 -6.387 -7.333 1.00 0.00 H new ATOM 745 N PRO A 51 3.412 -4.106 -0.560 1.00 0.00 N ATOM 746 CA PRO A 51 4.069 -4.195 0.733 1.00 0.00 C ATOM 747 C PRO A 51 5.571 -4.436 0.569 1.00 0.00 C ATOM 748 O PRO A 51 5.983 -5.414 -0.052 1.00 0.00 O ATOM 749 CB PRO A 51 3.362 -5.330 1.456 1.00 0.00 C ATOM 750 CG PRO A 51 2.654 -6.134 0.378 1.00 0.00 C ATOM 751 CD PRO A 51 2.645 -5.302 -0.895 1.00 0.00 C ATOM 0 HA PRO A 51 3.998 -3.270 1.305 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.074 -5.950 2.001 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.651 -4.945 2.186 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.166 -7.082 0.211 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.636 -6.371 0.686 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.098 -5.844 -1.725 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.628 -5.049 -1.196 1.00 0.00 H new ATOM 759 N LEU A 52 6.349 -3.526 1.136 1.00 0.00 N ATOM 760 CA LEU A 52 7.797 -3.626 1.061 1.00 0.00 C ATOM 761 C LEU A 52 8.202 -5.102 1.063 1.00 0.00 C ATOM 762 O LEU A 52 7.673 -5.893 1.842 1.00 0.00 O ATOM 763 CB LEU A 52 8.449 -2.808 2.177 1.00 0.00 C ATOM 764 CG LEU A 52 9.949 -3.033 2.384 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.542 -1.959 3.299 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.224 -4.445 2.903 1.00 0.00 C ATOM 0 H LEU A 52 6.004 -2.715 1.650 1.00 0.00 H new ATOM 0 HA LEU A 52 8.161 -3.196 0.128 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.286 -1.751 1.969 1.00 0.00 H new ATOM 0 HB3 LEU A 52 7.936 -3.032 3.112 1.00 0.00 H new ATOM 0 HG LEU A 52 10.446 -2.943 1.418 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.609 -2.141 3.430 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.394 -0.977 2.850 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.046 -1.993 4.269 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.297 -4.579 3.042 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.714 -4.588 3.856 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.857 -5.176 2.182 1.00 0.00 H new ATOM 778 N GLN A 53 9.137 -5.427 0.183 1.00 0.00 N ATOM 779 CA GLN A 53 9.619 -6.793 0.073 1.00 0.00 C ATOM 780 C GLN A 53 10.280 -7.229 1.382 1.00 0.00 C ATOM 781 O GLN A 53 11.506 -7.252 1.485 1.00 0.00 O ATOM 782 CB GLN A 53 10.584 -6.942 -1.105 1.00 0.00 C ATOM 783 CG GLN A 53 9.875 -7.539 -2.322 1.00 0.00 C ATOM 784 CD GLN A 53 8.581 -6.782 -2.630 1.00 0.00 C ATOM 785 OE1 GLN A 53 7.545 -7.361 -2.912 1.00 0.00 O ATOM 786 NE2 GLN A 53 8.699 -5.459 -2.560 1.00 0.00 N ATOM 0 H GLN A 53 9.574 -4.768 -0.461 1.00 0.00 H new ATOM 0 HA GLN A 53 8.766 -7.444 -0.115 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.001 -5.969 -1.364 1.00 0.00 H new ATOM 0 HB3 GLN A 53 11.419 -7.580 -0.817 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.537 -7.502 -3.187 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.651 -8.590 -2.137 1.00 0.00 H new ATOM 0 HE21 GLN A 53 9.597 -5.039 -2.318 1.00 0.00 H new ATOM 0 HE22 GLN A 53 7.892 -4.864 -2.748 1.00 0.00 H new