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= -0.0875 X(o=-0.088,f=-0.16) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -157:sc= -1.08 USER MOD Single : A 25 HIS : no HD1:sc= -7.22! C(o=-7.2!,f=-4.6!) USER MOD Single : A 27 THR OG1 : rot 143:sc= -0.517 USER MOD Single : A 29 LYS NZ :NH3+ -164:sc=-0.00756 (180deg=-0.173) USER MOD Single : A 32 ASN : amide:sc= -10.8! C(o=-11!,f=-13!) USER MOD Single : A 33 ASN : amide:sc= -0.149 K(o=-0.15,f=-0.85) 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= -6.47! C(o=-6.5!,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.282 -3.146 6.531 1.00 0.00 N ATOM 130 CA GLN A 10 4.989 -3.605 5.184 1.00 0.00 C ATOM 131 C GLN A 10 4.841 -2.412 4.237 1.00 0.00 C ATOM 132 O GLN A 10 5.161 -2.512 3.053 1.00 0.00 O ATOM 133 CB GLN A 10 3.733 -4.479 5.164 1.00 0.00 C ATOM 134 CG GLN A 10 2.590 -3.813 5.933 1.00 0.00 C ATOM 135 CD GLN A 10 2.497 -4.359 7.359 1.00 0.00 C ATOM 136 OE1 GLN A 10 3.084 -3.835 8.292 1.00 0.00 O ATOM 137 NE2 GLN A 10 1.729 -5.439 7.477 1.00 0.00 N ATOM 0 HA GLN A 10 5.823 -4.216 4.840 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.427 -4.659 4.133 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.955 -5.451 5.605 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.746 -2.735 5.962 1.00 0.00 H new ATOM 0 HG3 GLN A 10 1.648 -3.984 5.412 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.266 -5.828 6.656 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.604 -5.878 8.389 1.00 0.00 H new ATOM 146 N CYS A 11 4.357 -1.312 4.793 1.00 0.00 N ATOM 147 CA CYS A 11 4.164 -0.102 4.013 1.00 0.00 C ATOM 148 C CYS A 11 5.176 0.943 4.488 1.00 0.00 C ATOM 149 O CYS A 11 4.828 2.107 4.679 1.00 0.00 O ATOM 150 CB CYS A 11 2.726 0.411 4.111 1.00 0.00 C ATOM 151 SG CYS A 11 1.476 -0.874 4.476 1.00 0.00 S ATOM 0 H CYS A 11 4.093 -1.233 5.775 1.00 0.00 H new ATOM 0 HA CYS A 11 4.333 -0.316 2.958 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.680 1.174 4.888 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.464 0.897 3.171 1.00 0.00 H new ATOM 156 N ALA A 12 6.408 0.489 4.664 1.00 0.00 N ATOM 157 CA ALA A 12 7.473 1.370 5.113 1.00 0.00 C ATOM 158 C ALA A 12 8.533 1.482 4.015 1.00 0.00 C ATOM 159 O ALA A 12 9.705 1.191 4.248 1.00 0.00 O ATOM 160 CB ALA A 12 8.050 0.844 6.429 1.00 0.00 C ATOM 0 H ALA A 12 6.693 -0.477 4.504 1.00 0.00 H new ATOM 0 HA ALA A 12 7.088 2.372 5.303 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.849 1.505 6.766 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.264 0.811 7.183 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.449 -0.159 6.276 1.00 0.00 H new ATOM 166 N VAL A 13 8.082 1.904 2.843 1.00 0.00 N ATOM 167 CA VAL A 13 8.977 2.058 1.709 1.00 0.00 C ATOM 168 C VAL A 13 9.410 3.522 1.602 1.00 0.00 C ATOM 169 O VAL A 13 8.672 4.422 2.000 1.00 0.00 O ATOM 170 CB VAL A 13 8.304 1.540 0.437 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.295 0.761 -0.430 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.080 0.685 0.774 1.00 0.00 C ATOM 0 H VAL A 13 7.109 2.144 2.654 1.00 0.00 H new ATOM 0 HA VAL A 13 9.878 1.461 1.850 1.00 0.00 H new ATOM 0 HB VAL A 13 7.963 2.402 -0.137 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.791 0.404 -1.328 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.121 1.413 -0.713 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.680 -0.090 0.132 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.620 0.329 -0.148 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.387 -0.168 1.379 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.360 1.284 1.331 1.00 0.00 H new ATOM 182 N PRO A 14 10.637 3.719 1.048 1.00 0.00 N ATOM 183 CA PRO A 14 11.177 5.058 0.884 1.00 0.00 C ATOM 184 C PRO A 14 10.497 5.785 -0.278 1.00 0.00 C ATOM 185 O PRO A 14 10.860 6.913 -0.607 1.00 0.00 O ATOM 186 CB PRO A 14 12.668 4.857 0.668 1.00 0.00 C ATOM 187 CG PRO A 14 12.837 3.403 0.256 1.00 0.00 C ATOM 188 CD PRO A 14 11.538 2.677 0.566 1.00 0.00 C ATOM 0 HA PRO A 14 10.996 5.694 1.751 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.045 5.528 -0.104 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.227 5.073 1.578 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.070 3.332 -0.806 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.667 2.947 0.796 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.137 2.186 -0.321 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.687 1.903 1.319 1.00 0.00 H new ATOM 196 N ALA A 15 9.523 5.108 -0.869 1.00 0.00 N ATOM 197 CA ALA A 15 8.789 5.675 -1.987 1.00 0.00 C ATOM 198 C ALA A 15 9.542 5.382 -3.287 1.00 0.00 C ATOM 199 O ALA A 15 8.937 5.307 -4.355 1.00 0.00 O ATOM 200 CB ALA A 15 8.585 7.174 -1.757 1.00 0.00 C ATOM 0 H ALA A 15 9.225 4.172 -0.594 1.00 0.00 H new ATOM 0 HA ALA A 15 7.802 5.220 -2.068 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.034 7.599 -2.596 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.021 7.327 -0.837 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.555 7.665 -1.674 1.00 0.00 H new ATOM 206 N LYS A 16 10.851 5.225 -3.152 1.00 0.00 N ATOM 207 CA LYS A 16 11.692 4.942 -4.302 1.00 0.00 C ATOM 208 C LYS A 16 11.752 3.430 -4.526 1.00 0.00 C ATOM 209 O LYS A 16 12.520 2.951 -5.359 1.00 0.00 O ATOM 210 CB LYS A 16 13.067 5.593 -4.133 1.00 0.00 C ATOM 211 CG LYS A 16 13.824 4.978 -2.954 1.00 0.00 C ATOM 212 CD LYS A 16 14.567 3.711 -3.381 1.00 0.00 C ATOM 213 CE LYS A 16 15.593 3.295 -2.325 1.00 0.00 C ATOM 214 NZ LYS A 16 16.800 2.731 -2.969 1.00 0.00 N ATOM 0 H LYS A 16 11.349 5.288 -2.264 1.00 0.00 H new ATOM 0 HA LYS A 16 11.264 5.381 -5.203 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.647 5.468 -5.047 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.949 6.665 -3.974 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.533 5.703 -2.555 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.125 4.741 -2.152 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.853 2.902 -3.538 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.069 3.883 -4.333 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.867 4.157 -1.717 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.154 2.557 -1.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.486 2.454 -2.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.536 1.896 -3.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 17.227 3.446 -3.592 1.00 0.00 H new ATOM 228 N ASP A 17 10.931 2.719 -3.766 1.00 0.00 N ATOM 229 CA ASP A 17 10.881 1.270 -3.871 1.00 0.00 C ATOM 230 C ASP A 17 9.421 0.820 -3.960 1.00 0.00 C ATOM 231 O ASP A 17 9.104 -0.332 -3.669 1.00 0.00 O ATOM 232 CB ASP A 17 11.506 0.607 -2.642 1.00 0.00 C ATOM 233 CG ASP A 17 12.723 -0.273 -2.932 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.568 -1.203 -3.753 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.781 0.003 -2.325 1.00 0.00 O ATOM 0 H ASP A 17 10.296 3.119 -3.076 1.00 0.00 H new ATOM 0 HA ASP A 17 11.438 0.977 -4.761 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.799 1.385 -1.937 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.746 0.000 -2.149 1.00 0.00 H new ATOM 240 N ARG A 18 8.571 1.753 -4.363 1.00 0.00 N ATOM 241 CA ARG A 18 7.152 1.467 -4.493 1.00 0.00 C ATOM 242 C ARG A 18 6.889 0.659 -5.765 1.00 0.00 C ATOM 243 O ARG A 18 7.430 0.969 -6.825 1.00 0.00 O ATOM 244 CB ARG A 18 6.332 2.757 -4.538 1.00 0.00 C ATOM 245 CG ARG A 18 6.838 3.765 -3.504 1.00 0.00 C ATOM 246 CD ARG A 18 6.163 3.545 -2.148 1.00 0.00 C ATOM 247 NE ARG A 18 5.713 4.841 -1.591 1.00 0.00 N ATOM 248 CZ ARG A 18 5.692 5.129 -0.283 1.00 0.00 C ATOM 249 NH1 ARG A 18 6.095 4.216 0.611 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.267 6.331 0.132 1.00 0.00 N ATOM 0 H ARG A 18 8.838 2.708 -4.604 1.00 0.00 H new ATOM 0 HA ARG A 18 6.849 0.888 -3.621 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.389 3.194 -5.535 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.283 2.532 -4.348 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.918 3.670 -3.396 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.641 4.779 -3.852 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.312 2.873 -2.261 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.859 3.066 -1.459 1.00 0.00 H new ATOM 0 HE ARG A 18 5.399 5.559 -2.244 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.418 3.301 0.296 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.079 4.436 1.607 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.960 7.026 -0.548 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.251 6.550 1.128 1.00 0.00 H new ATOM 264 N VAL A 19 6.058 -0.363 -5.618 1.00 0.00 N ATOM 265 CA VAL A 19 5.716 -1.218 -6.742 1.00 0.00 C ATOM 266 C VAL A 19 4.431 -0.704 -7.395 1.00 0.00 C ATOM 267 O VAL A 19 3.992 -1.238 -8.413 1.00 0.00 O ATOM 268 CB VAL A 19 5.611 -2.672 -6.280 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.725 -3.634 -7.465 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.665 -2.987 -5.216 1.00 0.00 C ATOM 0 H VAL A 19 5.612 -0.618 -4.737 1.00 0.00 H new ATOM 0 HA VAL A 19 6.500 -1.187 -7.498 1.00 0.00 H new ATOM 0 HB VAL A 19 4.628 -2.810 -5.830 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.647 -4.661 -7.109 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.922 -3.434 -8.174 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.687 -3.493 -7.957 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.568 -4.027 -4.905 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.660 -2.823 -5.630 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.518 -2.335 -4.355 1.00 0.00 H new ATOM 280 N ASP A 20 3.865 0.326 -6.784 1.00 0.00 N ATOM 281 CA ASP A 20 2.639 0.917 -7.294 1.00 0.00 C ATOM 282 C ASP A 20 1.618 -0.190 -7.563 1.00 0.00 C ATOM 283 O ASP A 20 1.666 -0.844 -8.603 1.00 0.00 O ATOM 284 CB ASP A 20 2.891 1.658 -8.608 1.00 0.00 C ATOM 285 CG ASP A 20 1.634 1.983 -9.419 1.00 0.00 C ATOM 286 OD1 ASP A 20 1.180 1.075 -10.148 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.157 3.131 -9.290 1.00 0.00 O ATOM 0 H ASP A 20 4.232 0.767 -5.941 1.00 0.00 H new ATOM 0 HA ASP A 20 2.268 1.620 -6.549 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.414 2.589 -8.388 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.558 1.056 -9.225 1.00 0.00 H new ATOM 292 N CYS A 21 0.717 -0.364 -6.608 1.00 0.00 N ATOM 293 CA CYS A 21 -0.315 -1.380 -6.729 1.00 0.00 C ATOM 294 C CYS A 21 -1.288 -0.948 -7.827 1.00 0.00 C ATOM 295 O CYS A 21 -1.903 -1.788 -8.483 1.00 0.00 O ATOM 296 CB CYS A 21 -1.029 -1.623 -5.397 1.00 0.00 C ATOM 297 SG CYS A 21 -1.395 -3.378 -5.032 1.00 0.00 S ATOM 0 H CYS A 21 0.680 0.181 -5.747 1.00 0.00 H new ATOM 0 HA CYS A 21 0.139 -2.333 -7.002 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.414 -1.220 -4.592 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.964 -1.063 -5.395 1.00 0.00 H new ATOM 302 N GLY A 22 -1.398 0.361 -7.995 1.00 0.00 N ATOM 303 CA GLY A 22 -2.286 0.915 -9.003 1.00 0.00 C ATOM 304 C GLY A 22 -3.750 0.760 -8.589 1.00 0.00 C ATOM 305 O GLY A 22 -4.378 -0.257 -8.882 1.00 0.00 O ATOM 0 H GLY A 22 -0.887 1.055 -7.450 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.057 1.970 -9.154 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.119 0.413 -9.956 1.00 0.00 H new ATOM 309 N TYR A 23 -4.253 1.783 -7.913 1.00 0.00 N ATOM 310 CA TYR A 23 -5.632 1.773 -7.455 1.00 0.00 C ATOM 311 C TYR A 23 -6.298 3.129 -7.692 1.00 0.00 C ATOM 312 O TYR A 23 -5.639 4.166 -7.641 1.00 0.00 O ATOM 313 CB TYR A 23 -5.574 1.502 -5.950 1.00 0.00 C ATOM 314 CG TYR A 23 -5.641 0.019 -5.582 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.809 -0.689 -5.779 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.533 -0.611 -5.052 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.872 -2.086 -5.432 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.596 -2.008 -4.706 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.763 -2.676 -4.913 1.00 0.00 C ATOM 320 OH TYR A 23 -5.822 -3.995 -4.585 1.00 0.00 O ATOM 0 H TYR A 23 -3.730 2.625 -7.671 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.210 1.022 -7.993 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.652 1.924 -5.551 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.399 2.024 -5.465 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.676 -0.196 -6.193 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.619 -0.057 -4.897 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.780 -2.652 -5.581 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.736 -2.514 -4.292 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.136 -4.197 -3.915 1.00 0.00 H new ATOM 330 N PRO A 24 -7.632 3.077 -7.954 1.00 0.00 N ATOM 331 CA PRO A 24 -8.395 4.289 -8.199 1.00 0.00 C ATOM 332 C PRO A 24 -8.645 5.052 -6.897 1.00 0.00 C ATOM 333 O PRO A 24 -8.010 6.074 -6.640 1.00 0.00 O ATOM 334 CB PRO A 24 -9.676 3.818 -8.868 1.00 0.00 C ATOM 335 CG PRO A 24 -9.790 2.336 -8.553 1.00 0.00 C ATOM 336 CD PRO A 24 -8.445 1.866 -8.023 1.00 0.00 C ATOM 0 HA PRO A 24 -7.866 4.998 -8.836 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.539 4.365 -8.489 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.639 3.987 -9.944 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.573 2.162 -7.815 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.065 1.776 -9.447 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.546 1.400 -7.043 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.996 1.124 -8.684 1.00 0.00 H new ATOM 344 N HIS A 25 -9.572 4.526 -6.109 1.00 0.00 N ATOM 345 CA HIS A 25 -9.914 5.145 -4.840 1.00 0.00 C ATOM 346 C HIS A 25 -9.011 4.589 -3.738 1.00 0.00 C ATOM 347 O HIS A 25 -9.386 3.650 -3.038 1.00 0.00 O ATOM 348 CB HIS A 25 -11.402 4.968 -4.533 1.00 0.00 C ATOM 349 CG HIS A 25 -11.794 3.550 -4.192 1.00 0.00 C ATOM 350 ND1 HIS A 25 -13.021 3.223 -3.640 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.111 2.378 -4.333 1.00 0.00 C ATOM 352 CE1 HIS A 25 -13.062 1.911 -3.459 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.877 1.389 -3.889 1.00 0.00 N ATOM 0 H HIS A 25 -10.096 3.678 -6.325 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.740 6.219 -4.897 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.671 5.619 -3.701 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.982 5.297 -5.395 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.115 2.272 -4.738 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.888 1.353 -3.044 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.622 0.402 -3.872 1.00 0.00 H new ATOM 362 N VAL A 26 -7.837 5.192 -3.618 1.00 0.00 N ATOM 363 CA VAL A 26 -6.877 4.769 -2.612 1.00 0.00 C ATOM 364 C VAL A 26 -7.036 5.639 -1.364 1.00 0.00 C ATOM 365 O VAL A 26 -7.228 6.850 -1.467 1.00 0.00 O ATOM 366 CB VAL A 26 -5.462 4.807 -3.192 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.292 3.758 -4.293 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.118 6.205 -3.709 1.00 0.00 C ATOM 0 H VAL A 26 -7.529 5.970 -4.201 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.064 3.737 -2.314 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.765 4.566 -2.389 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.277 3.806 -4.688 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.474 2.765 -3.881 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.004 3.954 -5.095 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.107 6.204 -4.116 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.823 6.488 -4.491 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.179 6.921 -2.889 1.00 0.00 H new ATOM 378 N THR A 27 -6.949 4.989 -0.213 1.00 0.00 N ATOM 379 CA THR A 27 -7.080 5.688 1.054 1.00 0.00 C ATOM 380 C THR A 27 -6.308 4.953 2.151 1.00 0.00 C ATOM 381 O THR A 27 -5.798 3.856 1.928 1.00 0.00 O ATOM 382 CB THR A 27 -8.572 5.840 1.357 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.932 4.599 1.957 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.424 5.903 0.089 1.00 0.00 C ATOM 0 H THR A 27 -6.789 3.985 -0.131 1.00 0.00 H new ATOM 0 HA THR A 27 -6.641 6.684 1.004 1.00 0.00 H new ATOM 0 HB THR A 27 -8.733 6.743 1.946 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.586 4.758 2.670 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.474 6.011 0.361 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.116 6.757 -0.514 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.290 4.986 -0.485 1.00 0.00 H new ATOM 392 N PRO A 28 -6.246 5.603 3.344 1.00 0.00 N ATOM 393 CA PRO A 28 -5.545 5.022 4.477 1.00 0.00 C ATOM 394 C PRO A 28 -6.357 3.885 5.100 1.00 0.00 C ATOM 395 O PRO A 28 -6.374 3.725 6.320 1.00 0.00 O ATOM 396 CB PRO A 28 -5.315 6.181 5.433 1.00 0.00 C ATOM 397 CG PRO A 28 -6.297 7.265 5.018 1.00 0.00 C ATOM 398 CD PRO A 28 -6.838 6.903 3.645 1.00 0.00 C ATOM 0 HA PRO A 28 -4.598 4.562 4.195 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.484 5.875 6.465 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.288 6.540 5.371 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.110 7.341 5.741 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.804 8.237 4.990 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.927 6.851 3.650 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.558 7.648 2.900 1.00 0.00 H new ATOM 406 N LYS A 29 -7.011 3.124 4.234 1.00 0.00 N ATOM 407 CA LYS A 29 -7.823 2.007 4.685 1.00 0.00 C ATOM 408 C LYS A 29 -8.394 1.275 3.469 1.00 0.00 C ATOM 409 O LYS A 29 -8.230 0.063 3.335 1.00 0.00 O ATOM 410 CB LYS A 29 -8.889 2.483 5.673 1.00 0.00 C ATOM 411 CG LYS A 29 -9.261 1.371 6.656 1.00 0.00 C ATOM 412 CD LYS A 29 -10.295 0.422 6.045 1.00 0.00 C ATOM 413 CE LYS A 29 -11.689 1.053 6.052 1.00 0.00 C ATOM 414 NZ LYS A 29 -12.243 1.070 7.424 1.00 0.00 N ATOM 0 H LYS A 29 -6.995 3.259 3.223 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.213 1.289 5.233 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.520 3.350 6.221 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.777 2.804 5.129 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.367 0.811 6.933 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.660 1.808 7.571 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.008 0.176 5.023 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.312 -0.513 6.605 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.637 2.069 5.662 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.352 0.492 5.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.268 1.242 7.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.064 0.154 7.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.787 1.827 7.973 1.00 0.00 H new ATOM 428 N GLU A 30 -9.054 2.041 2.612 1.00 0.00 N ATOM 429 CA GLU A 30 -9.650 1.481 1.412 1.00 0.00 C ATOM 430 C GLU A 30 -8.566 0.900 0.502 1.00 0.00 C ATOM 431 O GLU A 30 -8.787 -0.109 -0.167 1.00 0.00 O ATOM 432 CB GLU A 30 -10.482 2.530 0.672 1.00 0.00 C ATOM 433 CG GLU A 30 -11.181 1.918 -0.544 1.00 0.00 C ATOM 434 CD GLU A 30 -12.622 2.418 -0.658 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.789 3.652 -0.760 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.525 1.554 -0.640 1.00 0.00 O ATOM 0 H GLU A 30 -9.189 3.046 2.726 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.321 0.674 1.706 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.225 2.953 1.348 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.839 3.350 0.352 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.631 2.173 -1.450 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.175 0.831 -0.462 1.00 0.00 H new ATOM 443 N CYS A 31 -7.418 1.561 0.506 1.00 0.00 N ATOM 444 CA CYS A 31 -6.299 1.122 -0.311 1.00 0.00 C ATOM 445 C CYS A 31 -5.651 -0.085 0.371 1.00 0.00 C ATOM 446 O CYS A 31 -5.192 -1.008 -0.300 1.00 0.00 O ATOM 447 CB CYS A 31 -5.294 2.252 -0.547 1.00 0.00 C ATOM 448 SG CYS A 31 -3.590 1.698 -0.918 1.00 0.00 S ATOM 0 H CYS A 31 -7.238 2.397 1.062 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.658 0.831 -1.298 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.649 2.868 -1.373 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.270 2.888 0.338 1.00 0.00 H new ATOM 453 N ASN A 32 -5.634 -0.038 1.695 1.00 0.00 N ATOM 454 CA ASN A 32 -5.050 -1.117 2.474 1.00 0.00 C ATOM 455 C ASN A 32 -6.114 -2.183 2.740 1.00 0.00 C ATOM 456 O ASN A 32 -5.845 -3.181 3.406 1.00 0.00 O ATOM 457 CB ASN A 32 -4.542 -0.608 3.825 1.00 0.00 C ATOM 458 CG ASN A 32 -3.919 0.783 3.688 1.00 0.00 C ATOM 459 OD1 ASN A 32 -2.721 0.941 3.527 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.798 1.779 3.762 1.00 0.00 N ATOM 0 H ASN A 32 -6.015 0.730 2.248 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.216 -1.529 1.907 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.366 -0.573 4.538 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -3.804 -1.303 4.225 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.482 2.745 3.683 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.788 1.576 3.898 1.00 0.00 H new ATOM 467 N ASN A 33 -7.301 -1.935 2.205 1.00 0.00 N ATOM 468 CA ASN A 33 -8.407 -2.861 2.376 1.00 0.00 C ATOM 469 C ASN A 33 -8.615 -3.645 1.080 1.00 0.00 C ATOM 470 O ASN A 33 -8.927 -4.835 1.113 1.00 0.00 O ATOM 471 CB ASN A 33 -9.706 -2.116 2.692 1.00 0.00 C ATOM 472 CG ASN A 33 -10.883 -3.087 2.802 1.00 0.00 C ATOM 473 OD1 ASN A 33 -11.439 -3.543 1.817 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.229 -3.378 4.053 1.00 0.00 N ATOM 0 H ASN A 33 -7.520 -1.106 1.653 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.163 -3.528 3.203 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.596 -1.566 3.626 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.907 -1.382 1.912 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.002 -4.018 4.232 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -10.721 -2.961 4.833 1.00 0.00 H new ATOM 481 N ARG A 34 -8.434 -2.948 -0.032 1.00 0.00 N ATOM 482 CA ARG A 34 -8.599 -3.564 -1.338 1.00 0.00 C ATOM 483 C ARG A 34 -7.610 -4.720 -1.507 1.00 0.00 C ATOM 484 O ARG A 34 -7.884 -5.674 -2.233 1.00 0.00 O ATOM 485 CB ARG A 34 -8.379 -2.546 -2.459 1.00 0.00 C ATOM 486 CG ARG A 34 -9.322 -2.813 -3.634 1.00 0.00 C ATOM 487 CD ARG A 34 -9.044 -4.181 -4.260 1.00 0.00 C ATOM 488 NE ARG A 34 -9.543 -4.211 -5.653 1.00 0.00 N ATOM 489 CZ ARG A 34 -10.825 -4.407 -5.987 1.00 0.00 C ATOM 490 NH1 ARG A 34 -11.746 -4.590 -5.032 1.00 0.00 N ATOM 491 NH2 ARG A 34 -11.187 -4.418 -7.278 1.00 0.00 N ATOM 0 H ARG A 34 -8.175 -1.962 -0.056 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.620 -3.941 -1.401 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.544 -1.538 -2.078 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.345 -2.593 -2.800 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.356 -2.769 -3.292 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.201 -2.034 -4.386 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.974 -4.387 -4.244 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.528 -4.963 -3.675 1.00 0.00 H new ATOM 0 HE ARG A 34 -8.868 -4.074 -6.406 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -11.471 -4.580 -4.050 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -12.722 -4.739 -5.287 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -10.486 -4.277 -8.005 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -12.163 -4.567 -7.533 1.00 0.00 H new ATOM 505 N GLY A 35 -6.482 -4.596 -0.825 1.00 0.00 N ATOM 506 CA GLY A 35 -5.451 -5.618 -0.890 1.00 0.00 C ATOM 507 C GLY A 35 -4.109 -5.018 -1.313 1.00 0.00 C ATOM 508 O GLY A 35 -3.665 -5.216 -2.443 1.00 0.00 O ATOM 0 H GLY A 35 -6.259 -3.803 -0.224 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.348 -6.098 0.083 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.746 -6.393 -1.598 1.00 0.00 H new ATOM 512 N CYS A 36 -3.500 -4.297 -0.384 1.00 0.00 N ATOM 513 CA CYS A 36 -2.218 -3.666 -0.646 1.00 0.00 C ATOM 514 C CYS A 36 -1.914 -2.699 0.500 1.00 0.00 C ATOM 515 O CYS A 36 -2.469 -2.829 1.590 1.00 0.00 O ATOM 516 CB CYS A 36 -2.200 -2.963 -2.005 1.00 0.00 C ATOM 517 SG CYS A 36 -0.884 -3.528 -3.144 1.00 0.00 S ATOM 0 H CYS A 36 -3.871 -4.136 0.552 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.439 -4.427 -0.694 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.166 -3.110 -2.487 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.085 -1.891 -1.842 1.00 0.00 H new ATOM 522 N CYS A 37 -1.034 -1.751 0.215 1.00 0.00 N ATOM 523 CA CYS A 37 -0.650 -0.763 1.208 1.00 0.00 C ATOM 524 C CYS A 37 -0.982 0.626 0.658 1.00 0.00 C ATOM 525 O CYS A 37 -1.013 0.825 -0.555 1.00 0.00 O ATOM 526 CB CYS A 37 0.827 -0.888 1.589 1.00 0.00 C ATOM 527 SG CYS A 37 1.173 -2.071 2.941 1.00 0.00 S ATOM 0 H CYS A 37 -0.576 -1.646 -0.690 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.210 -0.932 2.128 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.391 -1.191 0.707 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.197 0.095 1.882 1.00 0.00 H new ATOM 532 N PHE A 38 -1.223 1.549 1.577 1.00 0.00 N ATOM 533 CA PHE A 38 -1.552 2.913 1.199 1.00 0.00 C ATOM 534 C PHE A 38 -0.485 3.892 1.694 1.00 0.00 C ATOM 535 O PHE A 38 0.440 3.500 2.405 1.00 0.00 O ATOM 536 CB PHE A 38 -2.886 3.253 1.865 1.00 0.00 C ATOM 537 CG PHE A 38 -3.311 4.713 1.699 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.957 5.109 0.569 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.044 5.615 2.681 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.351 6.464 0.415 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.438 6.971 2.526 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.083 7.366 1.397 1.00 0.00 C ATOM 0 H PHE A 38 -1.197 1.379 2.582 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.607 2.995 0.113 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.662 2.610 1.449 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.818 3.024 2.928 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.170 4.393 -0.211 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.532 5.300 3.579 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.864 6.779 -0.482 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.225 7.688 3.305 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.383 8.397 1.279 1.00 0.00 H new ATOM 552 N ASP A 39 -0.648 5.146 1.299 1.00 0.00 N ATOM 553 CA ASP A 39 0.289 6.183 1.693 1.00 0.00 C ATOM 554 C ASP A 39 -0.106 7.502 1.026 1.00 0.00 C ATOM 555 O ASP A 39 -0.531 7.515 -0.128 1.00 0.00 O ATOM 556 CB ASP A 39 1.712 5.837 1.250 1.00 0.00 C ATOM 557 CG ASP A 39 2.770 6.887 1.595 1.00 0.00 C ATOM 558 OD1 ASP A 39 2.941 7.812 0.773 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.385 6.740 2.674 1.00 0.00 O ATOM 0 H ASP A 39 -1.416 5.467 0.710 1.00 0.00 H new ATOM 0 HA ASP A 39 0.260 6.268 2.779 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.999 4.890 1.708 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.713 5.683 0.171 1.00 0.00 H new ATOM 564 N SER A 40 0.049 8.580 1.781 1.00 0.00 N ATOM 565 CA SER A 40 -0.287 9.901 1.278 1.00 0.00 C ATOM 566 C SER A 40 0.827 10.891 1.624 1.00 0.00 C ATOM 567 O SER A 40 0.616 12.103 1.596 1.00 0.00 O ATOM 568 CB SER A 40 -1.622 10.384 1.847 1.00 0.00 C ATOM 569 OG SER A 40 -1.562 10.580 3.257 1.00 0.00 O ATOM 0 H SER A 40 0.403 8.565 2.738 1.00 0.00 H new ATOM 0 HA SER A 40 -0.386 9.839 0.194 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.905 11.319 1.363 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.400 9.656 1.615 1.00 0.00 H new ATOM 0 HG SER A 40 -2.433 10.890 3.582 1.00 0.00 H new ATOM 575 N ARG A 41 1.989 10.339 1.941 1.00 0.00 N ATOM 576 CA ARG A 41 3.137 11.158 2.292 1.00 0.00 C ATOM 577 C ARG A 41 3.549 12.029 1.104 1.00 0.00 C ATOM 578 O ARG A 41 3.823 13.218 1.266 1.00 0.00 O ATOM 579 CB ARG A 41 4.324 10.291 2.716 1.00 0.00 C ATOM 580 CG ARG A 41 5.152 10.987 3.798 1.00 0.00 C ATOM 581 CD ARG A 41 6.147 10.016 4.436 1.00 0.00 C ATOM 582 NE ARG A 41 6.639 10.566 5.719 1.00 0.00 N ATOM 583 CZ ARG A 41 7.655 10.043 6.420 1.00 0.00 C ATOM 584 NH1 ARG A 41 8.292 8.955 5.967 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.033 10.609 7.574 1.00 0.00 N ATOM 0 H ARG A 41 2.160 9.334 1.962 1.00 0.00 H new ATOM 0 HA ARG A 41 2.848 11.792 3.130 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.964 9.332 3.089 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.953 10.081 1.851 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.689 11.830 3.364 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.490 11.391 4.564 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.669 9.051 4.604 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.984 9.844 3.760 1.00 0.00 H new ATOM 0 HE ARG A 41 6.176 11.394 6.093 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.004 8.524 5.088 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.065 8.557 6.501 1.00 0.00 H new ATOM 0 HH21 ARG A 41 7.548 11.437 7.919 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.806 10.212 8.108 1.00 0.00 H new ATOM 599 N ILE A 42 3.581 11.405 -0.064 1.00 0.00 N ATOM 600 CA ILE A 42 3.956 12.109 -1.279 1.00 0.00 C ATOM 601 C ILE A 42 3.149 11.553 -2.455 1.00 0.00 C ATOM 602 O ILE A 42 3.074 10.340 -2.642 1.00 0.00 O ATOM 603 CB ILE A 42 5.470 12.047 -1.488 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.083 10.875 -0.719 1.00 0.00 C ATOM 605 CG2 ILE A 42 6.129 13.379 -1.123 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.526 9.540 -1.220 1.00 0.00 C ATOM 0 H ILE A 42 3.353 10.419 -0.195 1.00 0.00 H new ATOM 0 HA ILE A 42 3.712 13.168 -1.197 1.00 0.00 H new ATOM 0 HB ILE A 42 5.661 11.872 -2.547 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.167 10.887 -0.834 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.874 10.984 0.345 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.205 13.308 -1.281 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.722 14.171 -1.752 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.930 13.609 -0.076 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.978 8.723 -0.657 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.445 9.522 -1.082 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.758 9.423 -2.279 1.00 0.00 H new ATOM 618 N PRO A 43 2.552 12.492 -3.236 1.00 0.00 N ATOM 619 CA PRO A 43 1.754 12.108 -4.389 1.00 0.00 C ATOM 620 C PRO A 43 2.645 11.660 -5.548 1.00 0.00 C ATOM 621 O PRO A 43 2.309 10.721 -6.268 1.00 0.00 O ATOM 622 CB PRO A 43 0.923 13.338 -4.719 1.00 0.00 C ATOM 623 CG PRO A 43 1.619 14.506 -4.038 1.00 0.00 C ATOM 624 CD PRO A 43 2.619 13.937 -3.045 1.00 0.00 C ATOM 0 HA PRO A 43 1.111 11.251 -4.189 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.865 13.492 -5.796 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.099 13.227 -4.357 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.125 15.131 -4.774 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.893 15.139 -3.528 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.624 14.315 -3.235 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.362 14.213 -2.022 1.00 0.00 H new ATOM 632 N GLY A 44 3.765 12.353 -5.694 1.00 0.00 N ATOM 633 CA GLY A 44 4.708 12.038 -6.754 1.00 0.00 C ATOM 634 C GLY A 44 4.895 10.526 -6.890 1.00 0.00 C ATOM 635 O GLY A 44 5.201 10.029 -7.973 1.00 0.00 O ATOM 0 H GLY A 44 4.041 13.132 -5.096 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.351 12.450 -7.698 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.668 12.509 -6.543 1.00 0.00 H new ATOM 639 N VAL A 45 4.702 9.835 -5.776 1.00 0.00 N ATOM 640 CA VAL A 45 4.846 8.389 -5.757 1.00 0.00 C ATOM 641 C VAL A 45 3.459 7.744 -5.714 1.00 0.00 C ATOM 642 O VAL A 45 2.455 8.433 -5.540 1.00 0.00 O ATOM 643 CB VAL A 45 5.738 7.967 -4.587 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.686 9.099 -4.185 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.898 7.505 -3.395 1.00 0.00 C ATOM 0 H VAL A 45 4.447 10.250 -4.880 1.00 0.00 H new ATOM 0 HA VAL A 45 5.339 8.042 -6.665 1.00 0.00 H new ATOM 0 HB VAL A 45 6.344 7.123 -4.915 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.309 8.773 -3.352 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.321 9.360 -5.032 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.105 9.971 -3.885 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.557 7.211 -2.578 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.254 8.320 -3.066 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.284 6.654 -3.690 1.00 0.00 H new ATOM 655 N PRO A 46 3.448 6.394 -5.880 1.00 0.00 N ATOM 656 CA PRO A 46 2.202 5.648 -5.862 1.00 0.00 C ATOM 657 C PRO A 46 1.665 5.512 -4.436 1.00 0.00 C ATOM 658 O PRO A 46 2.022 4.576 -3.721 1.00 0.00 O ATOM 659 CB PRO A 46 2.535 4.310 -6.502 1.00 0.00 C ATOM 660 CG PRO A 46 4.047 4.179 -6.431 1.00 0.00 C ATOM 661 CD PRO A 46 4.618 5.546 -6.089 1.00 0.00 C ATOM 0 HA PRO A 46 1.404 6.149 -6.410 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.047 3.492 -5.973 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.188 4.274 -7.535 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.332 3.447 -5.676 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.445 3.826 -7.383 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.241 5.503 -5.195 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.244 5.927 -6.896 1.00 0.00 H new ATOM 669 N TRP A 47 0.816 6.459 -4.064 1.00 0.00 N ATOM 670 CA TRP A 47 0.227 6.456 -2.736 1.00 0.00 C ATOM 671 C TRP A 47 0.000 5.000 -2.322 1.00 0.00 C ATOM 672 O TRP A 47 0.441 4.579 -1.255 1.00 0.00 O ATOM 673 CB TRP A 47 -1.053 7.293 -2.702 1.00 0.00 C ATOM 674 CG TRP A 47 -0.822 8.771 -2.382 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.275 9.505 -2.617 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.759 9.672 -1.755 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.115 10.807 -2.189 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.161 10.912 -1.648 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.067 9.447 -1.293 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.798 12.023 -1.082 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.690 10.568 -0.730 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.102 11.822 -0.615 1.00 0.00 C ATOM 0 H TRP A 47 0.522 7.233 -4.659 1.00 0.00 H new ATOM 0 HA TRP A 47 0.899 6.922 -2.015 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.552 7.215 -3.668 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.730 6.872 -1.959 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.172 9.125 -3.083 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.806 11.554 -2.257 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.553 8.486 -1.366 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.309 12.983 -1.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.698 10.450 -0.359 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.649 12.638 -0.167 1.00 0.00 H new ATOM 693 N CYS A 48 -0.689 4.273 -3.190 1.00 0.00 N ATOM 694 CA CYS A 48 -0.980 2.873 -2.928 1.00 0.00 C ATOM 695 C CYS A 48 0.105 2.024 -3.594 1.00 0.00 C ATOM 696 O CYS A 48 0.154 1.922 -4.819 1.00 0.00 O ATOM 697 CB CYS A 48 -2.381 2.488 -3.407 1.00 0.00 C ATOM 698 SG CYS A 48 -3.100 1.023 -2.577 1.00 0.00 S ATOM 0 H CYS A 48 -1.054 4.627 -4.074 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.972 2.692 -1.853 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.047 3.337 -3.256 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.344 2.299 -4.480 1.00 0.00 H new ATOM 703 N PHE A 49 0.948 1.437 -2.757 1.00 0.00 N ATOM 704 CA PHE A 49 2.029 0.600 -3.250 1.00 0.00 C ATOM 705 C PHE A 49 2.037 -0.758 -2.544 1.00 0.00 C ATOM 706 O PHE A 49 1.414 -0.920 -1.496 1.00 0.00 O ATOM 707 CB PHE A 49 3.337 1.330 -2.939 1.00 0.00 C ATOM 708 CG PHE A 49 3.415 1.889 -1.516 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.530 1.043 -0.458 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.369 3.233 -1.310 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.602 1.561 0.862 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.441 3.752 0.009 1.00 0.00 C ATOM 713 CZ PHE A 49 3.556 2.905 1.068 1.00 0.00 C ATOM 0 H PHE A 49 0.904 1.524 -1.742 1.00 0.00 H new ATOM 0 HA PHE A 49 1.905 0.423 -4.318 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.170 0.644 -3.095 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.461 2.149 -3.647 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.567 -0.024 -0.622 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.278 3.905 -2.150 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.693 0.888 1.702 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.405 4.819 0.172 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.611 3.300 2.072 1.00 0.00 H new ATOM 723 N LYS A 50 2.747 -1.699 -3.148 1.00 0.00 N ATOM 724 CA LYS A 50 2.844 -3.037 -2.591 1.00 0.00 C ATOM 725 C LYS A 50 3.591 -2.977 -1.258 1.00 0.00 C ATOM 726 O LYS A 50 4.271 -1.994 -0.967 1.00 0.00 O ATOM 727 CB LYS A 50 3.471 -3.996 -3.606 1.00 0.00 C ATOM 728 CG LYS A 50 2.510 -4.274 -4.764 1.00 0.00 C ATOM 729 CD LYS A 50 2.486 -5.764 -5.110 1.00 0.00 C ATOM 730 CE LYS A 50 2.682 -5.982 -6.611 1.00 0.00 C ATOM 731 NZ LYS A 50 1.731 -6.998 -7.116 1.00 0.00 N ATOM 0 H LYS A 50 3.261 -1.561 -4.018 1.00 0.00 H new ATOM 0 HA LYS A 50 1.851 -3.436 -2.382 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.397 -3.569 -3.992 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.733 -4.932 -3.113 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.507 -3.943 -4.496 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.813 -3.699 -5.639 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.271 -6.282 -4.558 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.537 -6.198 -4.797 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.536 -5.042 -7.143 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.705 -6.303 -6.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.878 -7.134 -8.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.890 -7.899 -6.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.757 -6.676 -6.946 1.00 0.00 H new ATOM 745 N PRO A 51 3.436 -4.069 -0.462 1.00 0.00 N ATOM 746 CA PRO A 51 4.089 -4.150 0.833 1.00 0.00 C ATOM 747 C PRO A 51 5.584 -4.433 0.678 1.00 0.00 C ATOM 748 O PRO A 51 5.971 -5.478 0.156 1.00 0.00 O ATOM 749 CB PRO A 51 3.351 -5.251 1.578 1.00 0.00 C ATOM 750 CG PRO A 51 2.624 -6.058 0.514 1.00 0.00 C ATOM 751 CD PRO A 51 2.639 -5.252 -0.774 1.00 0.00 C ATOM 0 HA PRO A 51 4.042 -3.212 1.386 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.046 -5.878 2.137 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.649 -4.832 2.299 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.111 -7.022 0.367 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.599 -6.263 0.824 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.079 -5.822 -1.592 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.630 -4.979 -1.082 1.00 0.00 H new ATOM 759 N LEU A 52 6.385 -3.483 1.139 1.00 0.00 N ATOM 760 CA LEU A 52 7.829 -3.617 1.057 1.00 0.00 C ATOM 761 C LEU A 52 8.210 -5.092 1.206 1.00 0.00 C ATOM 762 O LEU A 52 7.756 -5.764 2.131 1.00 0.00 O ATOM 763 CB LEU A 52 8.511 -2.701 2.076 1.00 0.00 C ATOM 764 CG LEU A 52 10.035 -2.809 2.162 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.610 -1.732 3.083 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.461 -4.216 2.587 1.00 0.00 C ATOM 0 H LEU A 52 6.061 -2.617 1.570 1.00 0.00 H new ATOM 0 HA LEU A 52 8.186 -3.292 0.080 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.253 -1.669 1.837 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.096 -2.914 3.061 1.00 0.00 H new ATOM 0 HG LEU A 52 10.447 -2.635 1.168 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.695 -1.831 3.126 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.351 -0.746 2.696 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.195 -1.850 4.084 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.549 -4.266 2.641 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.039 -4.444 3.566 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.100 -4.941 1.858 1.00 0.00 H new ATOM 778 N GLN A 53 9.039 -5.552 0.280 1.00 0.00 N ATOM 779 CA GLN A 53 9.485 -6.935 0.296 1.00 0.00 C ATOM 780 C GLN A 53 10.432 -7.173 1.475 1.00 0.00 C ATOM 781 O GLN A 53 11.572 -7.593 1.284 1.00 0.00 O ATOM 782 CB GLN A 53 10.153 -7.311 -1.028 1.00 0.00 C ATOM 783 CG GLN A 53 10.882 -6.110 -1.635 1.00 0.00 C ATOM 784 CD GLN A 53 11.719 -5.386 -0.579 1.00 0.00 C ATOM 785 OE1 GLN A 53 12.606 -5.950 0.042 1.00 0.00 O ATOM 786 NE2 GLN A 53 11.390 -4.109 -0.410 1.00 0.00 N ATOM 0 H GLN A 53 9.413 -4.992 -0.486 1.00 0.00 H new ATOM 0 HA GLN A 53 8.613 -7.577 0.420 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.859 -8.125 -0.865 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.401 -7.676 -1.728 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.526 -6.444 -2.448 1.00 0.00 H new ATOM 0 HG3 GLN A 53 10.157 -5.419 -2.066 1.00 0.00 H new ATOM 0 HE21 GLN A 53 10.637 -3.699 -0.963 1.00 0.00 H new ATOM 0 HE22 GLN A 53 11.890 -3.539 0.272 1.00 0.00 H new