USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=4 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 Single : A 10 GLN : amide:sc= -0.0737 X(o=-0.074,f=0) USER MOD Single : A 16 LYS NZ :NH3+ -165:sc= 0.118 (180deg=0.0643) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -11! C(o=-11!,f=-8!) USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.419 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -3.53! C(o=-3.5!,f=-6.4!) USER MOD Single : A 33 ASN : amide:sc= -1.88! C(o=-1.9!,f=-2.5!) 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= -1.24 K(o=-1.2,f=0) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.566 -3.071 6.693 1.00 0.00 N ATOM 130 CA GLN A 10 4.996 -3.513 5.432 1.00 0.00 C ATOM 131 C GLN A 10 4.954 -2.354 4.433 1.00 0.00 C ATOM 132 O GLN A 10 5.403 -2.493 3.296 1.00 0.00 O ATOM 133 CB GLN A 10 3.602 -4.109 5.639 1.00 0.00 C ATOM 134 CG GLN A 10 3.351 -5.267 4.670 1.00 0.00 C ATOM 135 CD GLN A 10 3.310 -6.604 5.413 1.00 0.00 C ATOM 136 OE1 GLN A 10 2.386 -7.388 5.281 1.00 0.00 O ATOM 137 NE2 GLN A 10 4.362 -6.818 6.199 1.00 0.00 N ATOM 0 HA GLN A 10 5.633 -4.297 5.023 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.502 -4.461 6.666 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.847 -3.337 5.492 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.409 -5.109 4.145 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.136 -5.291 3.914 1.00 0.00 H new ATOM 0 HE21 GLN A 10 5.101 -6.118 6.263 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.429 -7.682 6.737 1.00 0.00 H new ATOM 146 N CYS A 11 4.409 -1.237 4.894 1.00 0.00 N ATOM 147 CA CYS A 11 4.303 -0.056 4.055 1.00 0.00 C ATOM 148 C CYS A 11 5.340 0.965 4.529 1.00 0.00 C ATOM 149 O CYS A 11 5.027 2.143 4.693 1.00 0.00 O ATOM 150 CB CYS A 11 2.886 0.522 4.070 1.00 0.00 C ATOM 151 SG CYS A 11 1.591 -0.636 4.644 1.00 0.00 S ATOM 0 H CYS A 11 4.037 -1.126 5.837 1.00 0.00 H new ATOM 0 HA CYS A 11 4.506 -0.324 3.018 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.875 1.404 4.711 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.634 0.856 3.064 1.00 0.00 H new ATOM 156 N ALA A 12 6.554 0.475 4.735 1.00 0.00 N ATOM 157 CA ALA A 12 7.639 1.329 5.186 1.00 0.00 C ATOM 158 C ALA A 12 8.653 1.499 4.053 1.00 0.00 C ATOM 159 O ALA A 12 9.841 1.236 4.234 1.00 0.00 O ATOM 160 CB ALA A 12 8.268 0.732 6.447 1.00 0.00 C ATOM 0 H ALA A 12 6.810 -0.503 4.598 1.00 0.00 H new ATOM 0 HA ALA A 12 7.266 2.320 5.445 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.082 1.373 6.786 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.514 0.659 7.230 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.657 -0.262 6.224 1.00 0.00 H new ATOM 166 N VAL A 13 8.147 1.939 2.911 1.00 0.00 N ATOM 167 CA VAL A 13 8.993 2.148 1.748 1.00 0.00 C ATOM 168 C VAL A 13 9.386 3.625 1.667 1.00 0.00 C ATOM 169 O VAL A 13 8.620 4.498 2.072 1.00 0.00 O ATOM 170 CB VAL A 13 8.284 1.648 0.488 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.262 0.924 -0.440 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.099 0.749 0.845 1.00 0.00 C ATOM 0 H VAL A 13 7.161 2.157 2.766 1.00 0.00 H new ATOM 0 HA VAL A 13 9.914 1.571 1.837 1.00 0.00 H new ATOM 0 HB VAL A 13 7.896 2.516 -0.045 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.733 0.579 -1.328 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.058 1.608 -0.735 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.693 0.069 0.081 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.613 0.408 -0.069 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.453 -0.112 1.411 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.385 1.310 1.448 1.00 0.00 H new ATOM 182 N PRO A 14 10.611 3.865 1.128 1.00 0.00 N ATOM 183 CA PRO A 14 11.115 5.221 0.989 1.00 0.00 C ATOM 184 C PRO A 14 10.425 5.946 -0.168 1.00 0.00 C ATOM 185 O PRO A 14 10.742 7.098 -0.460 1.00 0.00 O ATOM 186 CB PRO A 14 12.613 5.064 0.784 1.00 0.00 C ATOM 187 CG PRO A 14 12.827 3.623 0.352 1.00 0.00 C ATOM 188 CD PRO A 14 11.546 2.856 0.638 1.00 0.00 C ATOM 0 HA PRO A 14 10.909 5.839 1.863 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.978 5.757 0.026 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.158 5.281 1.703 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.072 3.575 -0.709 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.665 3.183 0.893 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.167 2.368 -0.260 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.710 2.074 1.380 1.00 0.00 H new ATOM 196 N ALA A 15 9.496 5.241 -0.796 1.00 0.00 N ATOM 197 CA ALA A 15 8.759 5.803 -1.915 1.00 0.00 C ATOM 198 C ALA A 15 9.520 5.526 -3.213 1.00 0.00 C ATOM 199 O ALA A 15 8.939 5.557 -4.296 1.00 0.00 O ATOM 200 CB ALA A 15 8.534 7.298 -1.679 1.00 0.00 C ATOM 0 H ALA A 15 9.237 4.285 -0.551 1.00 0.00 H new ATOM 0 HA ALA A 15 7.778 5.335 -2.002 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.981 7.720 -2.518 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.964 7.440 -0.761 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.497 7.801 -1.589 1.00 0.00 H new ATOM 206 N LYS A 16 10.810 5.262 -3.060 1.00 0.00 N ATOM 207 CA LYS A 16 11.657 4.980 -4.206 1.00 0.00 C ATOM 208 C LYS A 16 11.677 3.471 -4.461 1.00 0.00 C ATOM 209 O LYS A 16 12.430 2.991 -5.307 1.00 0.00 O ATOM 210 CB LYS A 16 13.046 5.589 -4.008 1.00 0.00 C ATOM 211 CG LYS A 16 13.730 5.005 -2.770 1.00 0.00 C ATOM 212 CD LYS A 16 13.987 3.506 -2.941 1.00 0.00 C ATOM 213 CE LYS A 16 15.197 3.060 -2.119 1.00 0.00 C ATOM 214 NZ LYS A 16 15.919 1.968 -2.809 1.00 0.00 N ATOM 0 H LYS A 16 11.289 5.238 -2.160 1.00 0.00 H new ATOM 0 HA LYS A 16 11.254 5.450 -5.103 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.659 5.400 -4.889 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.961 6.671 -3.905 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.674 5.522 -2.594 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.106 5.173 -1.892 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.106 2.945 -2.631 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.155 3.280 -3.994 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.868 3.904 -1.961 1.00 0.00 H new ATOM 0 HE3 LYS A 16 14.871 2.723 -1.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.571 1.507 -2.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.235 1.269 -3.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.459 2.359 -3.607 1.00 0.00 H new ATOM 228 N ASP A 17 10.841 2.766 -3.713 1.00 0.00 N ATOM 229 CA ASP A 17 10.754 1.322 -3.847 1.00 0.00 C ATOM 230 C ASP A 17 9.284 0.913 -3.969 1.00 0.00 C ATOM 231 O ASP A 17 8.934 -0.240 -3.720 1.00 0.00 O ATOM 232 CB ASP A 17 11.340 0.618 -2.622 1.00 0.00 C ATOM 233 CG ASP A 17 12.559 -0.262 -2.903 1.00 0.00 C ATOM 234 OD1 ASP A 17 13.397 0.173 -3.722 1.00 0.00 O ATOM 235 OD2 ASP A 17 12.626 -1.351 -2.293 1.00 0.00 O ATOM 0 H ASP A 17 10.218 3.168 -3.012 1.00 0.00 H new ATOM 0 HA ASP A 17 11.318 1.032 -4.733 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.618 1.373 -1.886 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.563 0.002 -2.169 1.00 0.00 H new ATOM 240 N ARG A 18 8.464 1.881 -4.352 1.00 0.00 N ATOM 241 CA ARG A 18 7.040 1.636 -4.509 1.00 0.00 C ATOM 242 C ARG A 18 6.774 0.867 -5.805 1.00 0.00 C ATOM 243 O ARG A 18 7.204 1.286 -6.879 1.00 0.00 O ATOM 244 CB ARG A 18 6.255 2.949 -4.533 1.00 0.00 C ATOM 245 CG ARG A 18 6.776 3.919 -3.471 1.00 0.00 C ATOM 246 CD ARG A 18 6.171 3.607 -2.100 1.00 0.00 C ATOM 247 NE ARG A 18 5.769 4.863 -1.428 1.00 0.00 N ATOM 248 CZ ARG A 18 5.662 5.002 -0.099 1.00 0.00 C ATOM 249 NH1 ARG A 18 5.927 3.965 0.707 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.290 6.179 0.423 1.00 0.00 N ATOM 0 H ARG A 18 8.758 2.836 -4.558 1.00 0.00 H new ATOM 0 HA ARG A 18 6.709 1.043 -3.656 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.335 3.407 -5.519 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.198 2.748 -4.360 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.863 3.855 -3.416 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.531 4.942 -3.756 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.306 2.953 -2.215 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.896 3.072 -1.486 1.00 0.00 H new ATOM 0 HE ARG A 18 5.561 5.673 -2.012 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.210 3.069 0.309 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.845 4.071 1.718 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.088 6.968 -0.191 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.208 6.285 1.434 1.00 0.00 H new ATOM 264 N VAL A 19 6.067 -0.244 -5.661 1.00 0.00 N ATOM 265 CA VAL A 19 5.739 -1.076 -6.807 1.00 0.00 C ATOM 266 C VAL A 19 4.406 -0.616 -7.400 1.00 0.00 C ATOM 267 O VAL A 19 4.001 -1.083 -8.463 1.00 0.00 O ATOM 268 CB VAL A 19 5.734 -2.550 -6.399 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.707 -3.459 -7.629 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.932 -2.875 -5.504 1.00 0.00 C ATOM 0 H VAL A 19 5.712 -0.588 -4.769 1.00 0.00 H new ATOM 0 HA VAL A 19 6.495 -0.970 -7.585 1.00 0.00 H new ATOM 0 HB VAL A 19 4.826 -2.736 -5.825 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.704 -4.502 -7.311 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.809 -3.255 -8.213 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.589 -3.269 -8.241 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.905 -3.929 -5.228 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.856 -2.665 -6.042 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.890 -2.263 -4.603 1.00 0.00 H new ATOM 280 N ASP A 20 3.760 0.295 -6.686 1.00 0.00 N ATOM 281 CA ASP A 20 2.481 0.824 -7.129 1.00 0.00 C ATOM 282 C ASP A 20 1.503 -0.333 -7.346 1.00 0.00 C ATOM 283 O ASP A 20 1.652 -1.107 -8.290 1.00 0.00 O ATOM 284 CB ASP A 20 2.624 1.576 -8.454 1.00 0.00 C ATOM 285 CG ASP A 20 1.312 1.831 -9.198 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.700 2.886 -8.923 1.00 0.00 O ATOM 287 OD2 ASP A 20 0.951 0.966 -10.024 1.00 0.00 O ATOM 0 H ASP A 20 4.098 0.680 -5.804 1.00 0.00 H new ATOM 0 HA ASP A 20 2.117 1.509 -6.363 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.106 2.534 -8.260 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.290 1.010 -9.106 1.00 0.00 H new ATOM 292 N CYS A 21 0.526 -0.414 -6.455 1.00 0.00 N ATOM 293 CA CYS A 21 -0.476 -1.464 -6.537 1.00 0.00 C ATOM 294 C CYS A 21 -1.462 -1.100 -7.649 1.00 0.00 C ATOM 295 O CYS A 21 -2.173 -1.965 -8.160 1.00 0.00 O ATOM 296 CB CYS A 21 -1.181 -1.679 -5.197 1.00 0.00 C ATOM 297 SG CYS A 21 -1.606 -3.419 -4.824 1.00 0.00 S ATOM 0 H CYS A 21 0.407 0.230 -5.673 1.00 0.00 H new ATOM 0 HA CYS A 21 0.006 -2.412 -6.775 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.542 -1.297 -4.401 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.095 -1.086 -5.184 1.00 0.00 H new ATOM 302 N GLY A 22 -1.474 0.180 -7.991 1.00 0.00 N ATOM 303 CA GLY A 22 -2.362 0.668 -9.033 1.00 0.00 C ATOM 304 C GLY A 22 -3.826 0.537 -8.611 1.00 0.00 C ATOM 305 O GLY A 22 -4.453 -0.496 -8.840 1.00 0.00 O ATOM 0 H GLY A 22 -0.883 0.894 -7.565 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.134 1.712 -9.250 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.193 0.107 -9.952 1.00 0.00 H new ATOM 309 N TYR A 23 -4.330 1.600 -8.001 1.00 0.00 N ATOM 310 CA TYR A 23 -5.710 1.618 -7.545 1.00 0.00 C ATOM 311 C TYR A 23 -6.355 2.981 -7.802 1.00 0.00 C ATOM 312 O TYR A 23 -5.680 4.008 -7.767 1.00 0.00 O ATOM 313 CB TYR A 23 -5.658 1.368 -6.036 1.00 0.00 C ATOM 314 CG TYR A 23 -5.768 -0.107 -5.645 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.920 -0.812 -5.930 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.716 -0.733 -5.009 1.00 0.00 C ATOM 317 CE1 TYR A 23 -7.025 -2.201 -5.562 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.820 -2.122 -4.641 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.969 -2.787 -4.936 1.00 0.00 C ATOM 320 OH TYR A 23 -6.067 -4.098 -4.589 1.00 0.00 O ATOM 0 H TYR A 23 -3.807 2.455 -7.812 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.299 0.868 -8.074 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.723 1.768 -5.644 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.467 1.921 -5.558 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.743 -0.322 -6.429 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.814 -0.182 -4.787 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.921 -2.764 -5.778 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -4.004 -2.624 -4.142 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.238 -4.383 -4.151 1.00 0.00 H new ATOM 330 N PRO A 24 -7.690 2.945 -8.061 1.00 0.00 N ATOM 331 CA PRO A 24 -8.434 4.165 -8.324 1.00 0.00 C ATOM 332 C PRO A 24 -8.671 4.952 -7.034 1.00 0.00 C ATOM 333 O PRO A 24 -8.066 6.002 -6.823 1.00 0.00 O ATOM 334 CB PRO A 24 -9.724 3.704 -8.984 1.00 0.00 C ATOM 335 CG PRO A 24 -9.861 2.228 -8.646 1.00 0.00 C ATOM 336 CD PRO A 24 -8.522 1.747 -8.110 1.00 0.00 C ATOM 0 HA PRO A 24 -7.894 4.855 -8.972 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.577 4.271 -8.612 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.687 3.856 -10.063 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.646 2.077 -7.904 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.145 1.658 -9.531 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.629 1.299 -7.122 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.085 0.988 -8.759 1.00 0.00 H new ATOM 344 N HIS A 25 -9.552 4.414 -6.203 1.00 0.00 N ATOM 345 CA HIS A 25 -9.876 5.053 -4.939 1.00 0.00 C ATOM 346 C HIS A 25 -8.964 4.506 -3.839 1.00 0.00 C ATOM 347 O HIS A 25 -9.322 3.555 -3.147 1.00 0.00 O ATOM 348 CB HIS A 25 -11.362 4.889 -4.613 1.00 0.00 C ATOM 349 CG HIS A 25 -11.766 3.472 -4.283 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.988 3.153 -3.717 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.097 2.294 -4.446 1.00 0.00 C ATOM 352 CE1 HIS A 25 -13.042 1.839 -3.551 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.869 1.309 -4.002 1.00 0.00 N ATOM 0 H HIS A 25 -10.051 3.543 -6.381 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.696 6.125 -5.013 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.612 5.533 -3.770 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.950 5.235 -5.463 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.108 2.182 -4.865 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.869 1.285 -3.132 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.625 0.319 -3.999 1.00 0.00 H new ATOM 362 N VAL A 26 -7.803 5.132 -3.713 1.00 0.00 N ATOM 363 CA VAL A 26 -6.836 4.720 -2.709 1.00 0.00 C ATOM 364 C VAL A 26 -6.957 5.632 -1.487 1.00 0.00 C ATOM 365 O VAL A 26 -7.017 6.854 -1.623 1.00 0.00 O ATOM 366 CB VAL A 26 -5.429 4.710 -3.311 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.296 3.619 -4.375 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.068 6.082 -3.884 1.00 0.00 C ATOM 0 H VAL A 26 -7.510 5.921 -4.289 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.040 3.702 -2.377 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.724 4.485 -2.511 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.287 3.633 -4.787 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.490 2.646 -3.924 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.016 3.799 -5.173 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.063 6.047 -4.305 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.780 6.349 -4.665 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.103 6.828 -3.090 1.00 0.00 H new ATOM 378 N THR A 27 -6.990 5.004 -0.321 1.00 0.00 N ATOM 379 CA THR A 27 -7.103 5.744 0.925 1.00 0.00 C ATOM 380 C THR A 27 -6.355 5.019 2.045 1.00 0.00 C ATOM 381 O THR A 27 -5.891 3.895 1.861 1.00 0.00 O ATOM 382 CB THR A 27 -8.590 5.948 1.220 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.978 4.753 1.892 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.444 5.956 -0.050 1.00 0.00 C ATOM 0 H THR A 27 -6.940 3.991 -0.212 1.00 0.00 H new ATOM 0 HA THR A 27 -6.635 6.725 0.847 1.00 0.00 H new ATOM 0 HB THR A 27 -8.728 6.887 1.755 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.929 4.801 2.122 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.491 6.104 0.216 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.118 6.766 -0.703 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.333 5.004 -0.569 1.00 0.00 H new ATOM 392 N PRO A 28 -6.257 5.711 3.212 1.00 0.00 N ATOM 393 CA PRO A 28 -5.573 5.145 4.362 1.00 0.00 C ATOM 394 C PRO A 28 -6.427 4.067 5.033 1.00 0.00 C ATOM 395 O PRO A 28 -6.465 3.973 6.258 1.00 0.00 O ATOM 396 CB PRO A 28 -5.289 6.329 5.273 1.00 0.00 C ATOM 397 CG PRO A 28 -6.229 7.436 4.823 1.00 0.00 C ATOM 398 CD PRO A 28 -6.794 7.045 3.467 1.00 0.00 C ATOM 0 HA PRO A 28 -4.648 4.636 4.092 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.463 6.069 6.317 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.248 6.643 5.192 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.033 7.572 5.547 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.697 8.385 4.756 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.884 7.037 3.479 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.489 7.749 2.693 1.00 0.00 H new ATOM 406 N LYS A 29 -7.090 3.279 4.199 1.00 0.00 N ATOM 407 CA LYS A 29 -7.941 2.211 4.695 1.00 0.00 C ATOM 408 C LYS A 29 -8.528 1.441 3.510 1.00 0.00 C ATOM 409 O LYS A 29 -8.531 0.211 3.505 1.00 0.00 O ATOM 410 CB LYS A 29 -8.998 2.768 5.651 1.00 0.00 C ATOM 411 CG LYS A 29 -9.442 1.705 6.657 1.00 0.00 C ATOM 412 CD LYS A 29 -10.491 0.775 6.045 1.00 0.00 C ATOM 413 CE LYS A 29 -10.961 -0.267 7.062 1.00 0.00 C ATOM 414 NZ LYS A 29 -10.582 -1.629 6.623 1.00 0.00 N ATOM 0 H LYS A 29 -7.055 3.359 3.183 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.358 1.500 5.281 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.595 3.630 6.182 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.860 3.118 5.082 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.579 1.123 6.981 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.852 2.188 7.544 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.343 1.360 5.699 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.073 0.274 5.172 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.520 -0.057 8.037 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.043 -0.205 7.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.909 -2.323 7.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.023 -1.833 5.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.548 -1.689 6.532 1.00 0.00 H new ATOM 428 N GLU A 30 -9.012 2.197 2.535 1.00 0.00 N ATOM 429 CA GLU A 30 -9.600 1.600 1.348 1.00 0.00 C ATOM 430 C GLU A 30 -8.513 0.963 0.479 1.00 0.00 C ATOM 431 O GLU A 30 -8.714 -0.113 -0.082 1.00 0.00 O ATOM 432 CB GLU A 30 -10.401 2.635 0.554 1.00 0.00 C ATOM 433 CG GLU A 30 -10.966 2.023 -0.729 1.00 0.00 C ATOM 434 CD GLU A 30 -12.407 2.481 -0.966 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.593 3.706 -1.133 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.290 1.596 -0.975 1.00 0.00 O ATOM 0 H GLU A 30 -9.009 3.217 2.543 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.290 0.817 1.662 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.216 3.019 1.168 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.762 3.483 0.306 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.345 2.310 -1.577 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.932 0.936 -0.663 1.00 0.00 H new ATOM 443 N CYS A 31 -7.387 1.655 0.396 1.00 0.00 N ATOM 444 CA CYS A 31 -6.268 1.171 -0.395 1.00 0.00 C ATOM 445 C CYS A 31 -5.669 -0.045 0.315 1.00 0.00 C ATOM 446 O CYS A 31 -5.258 -1.007 -0.333 1.00 0.00 O ATOM 447 CB CYS A 31 -5.225 2.266 -0.631 1.00 0.00 C ATOM 448 SG CYS A 31 -3.524 1.656 -0.918 1.00 0.00 S ATOM 0 H CYS A 31 -7.225 2.547 0.863 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.619 0.877 -1.384 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.532 2.862 -1.491 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.216 2.932 0.232 1.00 0.00 H new ATOM 453 N ASN A 32 -5.637 0.038 1.637 1.00 0.00 N ATOM 454 CA ASN A 32 -5.095 -1.044 2.442 1.00 0.00 C ATOM 455 C ASN A 32 -6.178 -2.101 2.664 1.00 0.00 C ATOM 456 O ASN A 32 -5.928 -3.128 3.293 1.00 0.00 O ATOM 457 CB ASN A 32 -4.641 -0.536 3.812 1.00 0.00 C ATOM 458 CG ASN A 32 -5.632 -0.946 4.904 1.00 0.00 C ATOM 459 OD1 ASN A 32 -6.793 -0.571 4.897 1.00 0.00 O ATOM 460 ND2 ASN A 32 -5.110 -1.733 5.840 1.00 0.00 N ATOM 0 H ASN A 32 -5.978 0.838 2.171 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.240 -1.464 1.912 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.654 -0.935 4.043 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.548 0.550 3.789 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.690 -2.060 6.613 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -4.130 -2.009 5.785 1.00 0.00 H new ATOM 467 N ASN A 33 -7.359 -1.813 2.136 1.00 0.00 N ATOM 468 CA ASN A 33 -8.481 -2.726 2.269 1.00 0.00 C ATOM 469 C ASN A 33 -8.657 -3.505 0.964 1.00 0.00 C ATOM 470 O ASN A 33 -8.977 -4.692 0.983 1.00 0.00 O ATOM 471 CB ASN A 33 -9.780 -1.966 2.544 1.00 0.00 C ATOM 472 CG ASN A 33 -10.993 -2.889 2.415 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.878 -4.101 2.334 1.00 0.00 O ATOM 474 ND2 ASN A 33 -12.160 -2.251 2.401 1.00 0.00 N ATOM 0 H ASN A 33 -7.563 -0.960 1.615 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.272 -3.397 3.102 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.750 -1.537 3.546 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.875 -1.135 1.845 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -13.029 -2.779 2.319 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -12.186 -1.234 2.473 1.00 0.00 H new ATOM 481 N ARG A 34 -8.438 -2.805 -0.140 1.00 0.00 N ATOM 482 CA ARG A 34 -8.568 -3.416 -1.452 1.00 0.00 C ATOM 483 C ARG A 34 -7.607 -4.599 -1.584 1.00 0.00 C ATOM 484 O ARG A 34 -7.885 -5.550 -2.313 1.00 0.00 O ATOM 485 CB ARG A 34 -8.277 -2.404 -2.562 1.00 0.00 C ATOM 486 CG ARG A 34 -9.206 -2.620 -3.758 1.00 0.00 C ATOM 487 CD ARG A 34 -10.669 -2.676 -3.313 1.00 0.00 C ATOM 488 NE ARG A 34 -11.162 -4.070 -3.374 1.00 0.00 N ATOM 489 CZ ARG A 34 -12.429 -4.429 -3.126 1.00 0.00 C ATOM 490 NH1 ARG A 34 -13.338 -3.500 -2.799 1.00 0.00 N ATOM 491 NH2 ARG A 34 -12.788 -5.718 -3.205 1.00 0.00 N ATOM 0 H ARG A 34 -8.171 -1.821 -0.153 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.595 -3.765 -1.555 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.402 -1.392 -2.178 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.239 -2.498 -2.882 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -9.072 -1.813 -4.478 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -8.941 -3.547 -4.266 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -10.764 -2.292 -2.297 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -11.278 -2.038 -3.954 1.00 0.00 H new ATOM 0 HE ARG A 34 -10.496 -4.803 -3.620 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -13.066 -2.519 -2.739 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -14.302 -3.774 -2.610 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -12.097 -6.426 -3.454 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -13.752 -5.991 -3.016 1.00 0.00 H new ATOM 505 N GLY A 35 -6.498 -4.502 -0.867 1.00 0.00 N ATOM 506 CA GLY A 35 -5.494 -5.552 -0.895 1.00 0.00 C ATOM 507 C GLY A 35 -4.122 -4.990 -1.271 1.00 0.00 C ATOM 508 O GLY A 35 -3.637 -5.215 -2.379 1.00 0.00 O ATOM 0 H GLY A 35 -6.272 -3.712 -0.263 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.439 -6.033 0.082 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.785 -6.319 -1.612 1.00 0.00 H new ATOM 512 N CYS A 36 -3.534 -4.268 -0.328 1.00 0.00 N ATOM 513 CA CYS A 36 -2.228 -3.672 -0.546 1.00 0.00 C ATOM 514 C CYS A 36 -1.950 -2.691 0.595 1.00 0.00 C ATOM 515 O CYS A 36 -2.553 -2.789 1.663 1.00 0.00 O ATOM 516 CB CYS A 36 -2.136 -2.995 -1.915 1.00 0.00 C ATOM 517 SG CYS A 36 -0.806 -3.632 -2.999 1.00 0.00 S ATOM 0 H CYS A 36 -3.939 -4.083 0.590 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.466 -4.452 -0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.091 -3.113 -2.428 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.984 -1.926 -1.766 1.00 0.00 H new ATOM 522 N CYS A 37 -1.038 -1.767 0.330 1.00 0.00 N ATOM 523 CA CYS A 37 -0.674 -0.769 1.321 1.00 0.00 C ATOM 524 C CYS A 37 -0.988 0.614 0.748 1.00 0.00 C ATOM 525 O CYS A 37 -0.969 0.805 -0.467 1.00 0.00 O ATOM 526 CB CYS A 37 0.793 -0.895 1.738 1.00 0.00 C ATOM 527 SG CYS A 37 1.087 -1.954 3.201 1.00 0.00 S ATOM 0 H CYS A 37 -0.540 -1.689 -0.557 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.256 -0.925 2.229 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.362 -1.294 0.898 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.184 0.101 1.944 1.00 0.00 H new ATOM 532 N PHE A 38 -1.269 1.543 1.650 1.00 0.00 N ATOM 533 CA PHE A 38 -1.586 2.903 1.249 1.00 0.00 C ATOM 534 C PHE A 38 -0.533 3.887 1.764 1.00 0.00 C ATOM 535 O PHE A 38 0.355 3.508 2.526 1.00 0.00 O ATOM 536 CB PHE A 38 -2.939 3.249 1.874 1.00 0.00 C ATOM 537 CG PHE A 38 -3.342 4.717 1.712 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.947 5.133 0.567 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.096 5.604 2.713 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.321 6.495 0.417 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.470 6.966 2.563 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.074 7.382 1.418 1.00 0.00 C ATOM 0 H PHE A 38 -1.284 1.381 2.657 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.609 2.974 0.162 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.707 2.620 1.424 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.910 3.006 2.936 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.143 4.428 -0.228 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.616 5.273 3.622 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.801 6.826 -0.492 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.275 7.671 3.358 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.358 8.418 1.303 1.00 0.00 H new ATOM 552 N ASP A 39 -0.667 5.130 1.328 1.00 0.00 N ATOM 553 CA ASP A 39 0.261 6.171 1.735 1.00 0.00 C ATOM 554 C ASP A 39 -0.155 7.498 1.098 1.00 0.00 C ATOM 555 O ASP A 39 -0.611 7.526 -0.044 1.00 0.00 O ATOM 556 CB ASP A 39 1.684 5.851 1.273 1.00 0.00 C ATOM 557 CG ASP A 39 2.706 6.966 1.504 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.133 7.112 2.669 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.035 7.648 0.510 1.00 0.00 O ATOM 0 H ASP A 39 -1.405 5.440 0.696 1.00 0.00 H new ATOM 0 HA ASP A 39 0.240 6.234 2.823 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.025 4.954 1.790 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.660 5.616 0.209 1.00 0.00 H new ATOM 564 N SER A 40 0.017 8.565 1.864 1.00 0.00 N ATOM 565 CA SER A 40 -0.335 9.893 1.388 1.00 0.00 C ATOM 566 C SER A 40 0.793 10.878 1.703 1.00 0.00 C ATOM 567 O SER A 40 0.591 12.090 1.665 1.00 0.00 O ATOM 568 CB SER A 40 -1.647 10.371 2.012 1.00 0.00 C ATOM 569 OG SER A 40 -1.548 10.505 3.427 1.00 0.00 O ATOM 0 H SER A 40 0.395 8.538 2.811 1.00 0.00 H new ATOM 0 HA SER A 40 -0.474 9.844 0.308 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.928 11.330 1.576 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.442 9.666 1.769 1.00 0.00 H new ATOM 0 HG SER A 40 -2.406 10.814 3.787 1.00 0.00 H new ATOM 575 N ARG A 41 1.955 10.319 2.008 1.00 0.00 N ATOM 576 CA ARG A 41 3.115 11.134 2.330 1.00 0.00 C ATOM 577 C ARG A 41 3.465 12.048 1.153 1.00 0.00 C ATOM 578 O ARG A 41 3.657 13.249 1.332 1.00 0.00 O ATOM 579 CB ARG A 41 4.325 10.260 2.665 1.00 0.00 C ATOM 580 CG ARG A 41 5.165 10.891 3.778 1.00 0.00 C ATOM 581 CD ARG A 41 6.456 11.491 3.217 1.00 0.00 C ATOM 582 NE ARG A 41 6.268 12.934 2.948 1.00 0.00 N ATOM 583 CZ ARG A 41 6.308 13.886 3.891 1.00 0.00 C ATOM 584 NH1 ARG A 41 6.529 13.553 5.169 1.00 0.00 N ATOM 585 NH2 ARG A 41 6.126 15.170 3.554 1.00 0.00 N ATOM 0 H ARG A 41 2.118 9.313 2.039 1.00 0.00 H new ATOM 0 HA ARG A 41 2.864 11.738 3.202 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.989 9.270 2.975 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.938 10.124 1.774 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.587 11.667 4.279 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.406 10.138 4.528 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.271 11.348 3.926 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.738 10.975 2.299 1.00 0.00 H new ATOM 0 HE ARG A 41 6.097 13.222 1.985 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.667 12.575 5.425 1.00 0.00 H new ATOM 0 HH12 ARG A 41 6.560 14.277 5.887 1.00 0.00 H new ATOM 0 HH21 ARG A 41 5.957 15.423 2.580 1.00 0.00 H new ATOM 0 HH22 ARG A 41 6.156 15.895 4.271 1.00 0.00 H new ATOM 599 N ILE A 42 3.536 11.443 -0.023 1.00 0.00 N ATOM 600 CA ILE A 42 3.859 12.188 -1.229 1.00 0.00 C ATOM 601 C ILE A 42 3.072 11.609 -2.407 1.00 0.00 C ATOM 602 O ILE A 42 2.975 10.391 -2.554 1.00 0.00 O ATOM 603 CB ILE A 42 5.372 12.213 -1.453 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.053 11.046 -0.736 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.964 13.563 -1.041 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.544 9.704 -1.266 1.00 0.00 C ATOM 0 H ILE A 42 3.376 10.446 -0.167 1.00 0.00 H new ATOM 0 HA ILE A 42 3.558 13.230 -1.126 1.00 0.00 H new ATOM 0 HB ILE A 42 5.561 12.089 -2.519 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.132 11.110 -0.874 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.864 11.113 0.335 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.041 13.555 -1.210 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.509 14.356 -1.635 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.764 13.741 0.016 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.044 8.891 -0.739 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.468 9.633 -1.104 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.756 9.630 -2.333 1.00 0.00 H new ATOM 618 N PRO A 43 2.517 12.532 -3.236 1.00 0.00 N ATOM 619 CA PRO A 43 1.742 12.126 -4.397 1.00 0.00 C ATOM 620 C PRO A 43 2.655 11.619 -5.515 1.00 0.00 C ATOM 621 O PRO A 43 2.313 10.668 -6.216 1.00 0.00 O ATOM 622 CB PRO A 43 0.949 13.361 -4.791 1.00 0.00 C ATOM 623 CG PRO A 43 1.651 14.537 -4.131 1.00 0.00 C ATOM 624 CD PRO A 43 2.612 13.982 -3.092 1.00 0.00 C ATOM 0 HA PRO A 43 1.074 11.291 -4.187 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.924 13.479 -5.874 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.085 13.285 -4.454 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.190 15.126 -4.873 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.925 15.202 -3.663 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.630 14.331 -3.267 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.335 14.299 -2.087 1.00 0.00 H new ATOM 632 N GLY A 44 3.797 12.277 -5.647 1.00 0.00 N ATOM 633 CA GLY A 44 4.762 11.905 -6.669 1.00 0.00 C ATOM 634 C GLY A 44 4.834 10.385 -6.826 1.00 0.00 C ATOM 635 O GLY A 44 4.870 9.874 -7.945 1.00 0.00 O ATOM 0 H GLY A 44 4.076 13.066 -5.064 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.484 12.360 -7.620 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.745 12.294 -6.405 1.00 0.00 H new ATOM 639 N VAL A 45 4.853 9.704 -5.690 1.00 0.00 N ATOM 640 CA VAL A 45 4.921 8.253 -5.687 1.00 0.00 C ATOM 641 C VAL A 45 3.502 7.680 -5.662 1.00 0.00 C ATOM 642 O VAL A 45 2.537 8.413 -5.452 1.00 0.00 O ATOM 643 CB VAL A 45 5.781 7.770 -4.517 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.892 8.774 -4.204 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.922 7.500 -3.281 1.00 0.00 C ATOM 0 H VAL A 45 4.822 10.131 -4.764 1.00 0.00 H new ATOM 0 HA VAL A 45 5.402 7.892 -6.596 1.00 0.00 H new ATOM 0 HB VAL A 45 6.250 6.831 -4.810 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.489 8.407 -3.369 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.529 8.896 -5.080 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.450 9.735 -3.940 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.557 7.158 -2.464 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.412 8.417 -2.985 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.183 6.732 -3.512 1.00 0.00 H new ATOM 655 N PRO A 46 3.418 6.342 -5.885 1.00 0.00 N ATOM 656 CA PRO A 46 2.133 5.663 -5.890 1.00 0.00 C ATOM 657 C PRO A 46 1.597 5.494 -4.467 1.00 0.00 C ATOM 658 O PRO A 46 1.905 4.510 -3.796 1.00 0.00 O ATOM 659 CB PRO A 46 2.391 4.337 -6.588 1.00 0.00 C ATOM 660 CG PRO A 46 3.895 4.123 -6.534 1.00 0.00 C ATOM 661 CD PRO A 46 4.540 5.442 -6.138 1.00 0.00 C ATOM 0 HA PRO A 46 1.361 6.229 -6.411 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.863 3.524 -6.090 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.037 4.363 -7.619 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.144 3.345 -5.813 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.268 3.791 -7.503 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.164 5.327 -5.251 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.182 5.823 -6.932 1.00 0.00 H new ATOM 669 N TRP A 47 0.804 6.470 -4.048 1.00 0.00 N ATOM 670 CA TRP A 47 0.222 6.442 -2.717 1.00 0.00 C ATOM 671 C TRP A 47 0.012 4.978 -2.324 1.00 0.00 C ATOM 672 O TRP A 47 0.477 4.542 -1.272 1.00 0.00 O ATOM 673 CB TRP A 47 -1.066 7.266 -2.665 1.00 0.00 C ATOM 674 CG TRP A 47 -0.846 8.744 -2.337 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.247 9.486 -2.563 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.792 9.636 -1.710 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.075 10.785 -2.130 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.204 10.879 -1.594 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.101 9.399 -1.255 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.851 11.983 -1.027 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.734 10.513 -0.691 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.156 11.771 -0.567 1.00 0.00 C ATOM 0 H TRP A 47 0.551 7.285 -4.607 1.00 0.00 H new ATOM 0 HA TRP A 47 0.892 6.904 -1.992 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.573 7.189 -3.627 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.732 6.834 -1.918 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.149 9.114 -3.026 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.760 11.538 -2.192 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.580 8.434 -1.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.369 12.946 -0.949 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.743 10.386 -0.326 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.711 12.581 -0.118 1.00 0.00 H new ATOM 693 N CYS A 48 -0.689 4.261 -3.189 1.00 0.00 N ATOM 694 CA CYS A 48 -0.966 2.855 -2.945 1.00 0.00 C ATOM 695 C CYS A 48 0.120 2.025 -3.632 1.00 0.00 C ATOM 696 O CYS A 48 0.202 1.996 -4.859 1.00 0.00 O ATOM 697 CB CYS A 48 -2.368 2.465 -3.419 1.00 0.00 C ATOM 698 SG CYS A 48 -3.068 0.983 -2.605 1.00 0.00 S ATOM 0 H CYS A 48 -1.074 4.627 -4.060 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.948 2.659 -1.873 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.040 3.306 -3.251 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.337 2.291 -4.495 1.00 0.00 H new ATOM 703 N PHE A 49 0.927 1.370 -2.810 1.00 0.00 N ATOM 704 CA PHE A 49 2.005 0.541 -3.322 1.00 0.00 C ATOM 705 C PHE A 49 2.028 -0.821 -2.625 1.00 0.00 C ATOM 706 O PHE A 49 1.363 -1.013 -1.608 1.00 0.00 O ATOM 707 CB PHE A 49 3.314 1.275 -3.025 1.00 0.00 C ATOM 708 CG PHE A 49 3.408 1.827 -1.601 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.599 0.980 -0.554 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.301 3.165 -1.382 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.687 1.492 0.767 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.389 3.677 -0.060 1.00 0.00 C ATOM 713 CZ PHE A 49 3.580 2.830 0.986 1.00 0.00 C ATOM 0 H PHE A 49 0.856 1.397 -1.793 1.00 0.00 H new ATOM 0 HA PHE A 49 1.868 0.370 -4.390 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.148 0.594 -3.195 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.426 2.098 -3.731 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.684 -0.083 -0.728 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.149 3.838 -2.213 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.839 0.819 1.598 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.304 4.739 0.114 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.647 3.220 1.991 1.00 0.00 H new ATOM 723 N LYS A 50 2.801 -1.731 -3.200 1.00 0.00 N ATOM 724 CA LYS A 50 2.920 -3.069 -2.647 1.00 0.00 C ATOM 725 C LYS A 50 3.669 -3.001 -1.315 1.00 0.00 C ATOM 726 O LYS A 50 4.316 -1.999 -1.013 1.00 0.00 O ATOM 727 CB LYS A 50 3.560 -4.015 -3.665 1.00 0.00 C ATOM 728 CG LYS A 50 2.588 -4.336 -4.802 1.00 0.00 C ATOM 729 CD LYS A 50 2.690 -5.807 -5.212 1.00 0.00 C ATOM 730 CE LYS A 50 2.972 -5.940 -6.709 1.00 0.00 C ATOM 731 NZ LYS A 50 2.118 -6.992 -7.306 1.00 0.00 N ATOM 0 H LYS A 50 3.351 -1.568 -4.043 1.00 0.00 H new ATOM 0 HA LYS A 50 1.934 -3.484 -2.438 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.463 -3.560 -4.072 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.863 -4.937 -3.169 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.569 -4.112 -4.488 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.804 -3.700 -5.660 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.484 -6.292 -4.644 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.761 -6.322 -4.966 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.787 -4.988 -7.206 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.023 -6.183 -6.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.322 -7.069 -8.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.314 -7.902 -6.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.117 -6.744 -7.172 1.00 0.00 H new ATOM 745 N PRO A 51 3.554 -4.108 -0.533 1.00 0.00 N ATOM 746 CA PRO A 51 4.213 -4.183 0.760 1.00 0.00 C ATOM 747 C PRO A 51 5.717 -4.413 0.596 1.00 0.00 C ATOM 748 O PRO A 51 6.136 -5.400 -0.006 1.00 0.00 O ATOM 749 CB PRO A 51 3.515 -5.318 1.492 1.00 0.00 C ATOM 750 CG PRO A 51 2.812 -6.135 0.420 1.00 0.00 C ATOM 751 CD PRO A 51 2.796 -5.313 -0.858 1.00 0.00 C ATOM 0 HA PRO A 51 4.136 -3.255 1.326 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.232 -5.928 2.041 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.801 -4.933 2.220 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.331 -7.080 0.259 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.796 -6.378 0.730 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.253 -5.857 -1.685 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.777 -5.071 -1.160 1.00 0.00 H new ATOM 759 N LEU A 52 6.488 -3.484 1.143 1.00 0.00 N ATOM 760 CA LEU A 52 7.936 -3.573 1.065 1.00 0.00 C ATOM 761 C LEU A 52 8.354 -5.044 1.094 1.00 0.00 C ATOM 762 O LEU A 52 7.823 -5.829 1.878 1.00 0.00 O ATOM 763 CB LEU A 52 8.584 -2.727 2.163 1.00 0.00 C ATOM 764 CG LEU A 52 10.063 -3.007 2.440 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.690 -1.878 3.260 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.247 -4.371 3.108 1.00 0.00 C ATOM 0 H LEU A 52 6.137 -2.666 1.642 1.00 0.00 H new ATOM 0 HA LEU A 52 8.294 -3.158 0.122 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.478 -1.676 1.895 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.027 -2.878 3.087 1.00 0.00 H new ATOM 0 HG LEU A 52 10.589 -3.042 1.486 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.741 -2.102 3.443 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.609 -0.940 2.710 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.167 -1.786 4.212 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.307 -4.545 3.294 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.705 -4.389 4.054 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.860 -5.152 2.453 1.00 0.00 H new ATOM 778 N GLN A 53 9.304 -5.373 0.230 1.00 0.00 N ATOM 779 CA GLN A 53 9.800 -6.736 0.147 1.00 0.00 C ATOM 780 C GLN A 53 10.473 -7.138 1.461 1.00 0.00 C ATOM 781 O GLN A 53 11.699 -7.153 1.555 1.00 0.00 O ATOM 782 CB GLN A 53 10.760 -6.899 -1.033 1.00 0.00 C ATOM 783 CG GLN A 53 10.041 -7.488 -2.248 1.00 0.00 C ATOM 784 CD GLN A 53 9.766 -6.410 -3.299 1.00 0.00 C ATOM 785 OE1 GLN A 53 10.173 -6.506 -4.445 1.00 0.00 O ATOM 786 NE2 GLN A 53 9.054 -5.382 -2.845 1.00 0.00 N ATOM 0 H GLN A 53 9.743 -4.719 -0.418 1.00 0.00 H new ATOM 0 HA GLN A 53 8.952 -7.400 -0.022 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.189 -5.931 -1.294 1.00 0.00 H new ATOM 0 HB3 GLN A 53 11.588 -7.548 -0.746 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.648 -8.281 -2.685 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.101 -7.943 -1.934 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.745 -5.365 -1.873 1.00 0.00 H new ATOM 0 HE22 GLN A 53 8.817 -4.611 -3.469 1.00 0.00 H new