USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 386 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 26 GLN : amide:sc= 0.161 K(o=-3.4,f=-7!) USER MOD Set 1.2: A 44 ASN : amide:sc= -3.58! C(o=-3.4!,f=-11!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 158:sc= 0.0212 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 80 N TYR A 7 3.581 -6.667 -9.336 1.00 0.00 N ATOM 81 CA TYR A 7 2.269 -6.650 -8.713 1.00 0.00 C ATOM 82 C TYR A 7 1.975 -5.284 -8.089 1.00 0.00 C ATOM 83 O TYR A 7 2.631 -4.883 -7.130 1.00 0.00 O ATOM 84 CB TYR A 7 2.313 -7.705 -7.606 1.00 0.00 C ATOM 85 CG TYR A 7 2.234 -9.145 -8.115 1.00 0.00 C ATOM 86 CD1 TYR A 7 1.069 -9.612 -8.689 1.00 0.00 C ATOM 87 CD2 TYR A 7 3.329 -9.978 -8.002 1.00 0.00 C ATOM 88 CE1 TYR A 7 0.995 -10.968 -9.168 1.00 0.00 C ATOM 89 CE2 TYR A 7 3.255 -11.334 -8.482 1.00 0.00 C ATOM 90 CZ TYR A 7 2.092 -11.762 -9.040 1.00 0.00 C ATOM 91 OH TYR A 7 2.022 -13.042 -9.493 1.00 0.00 O ATOM 0 HA TYR A 7 1.492 -6.851 -9.451 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.235 -7.582 -7.037 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.487 -7.528 -6.917 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.213 -8.960 -8.779 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.241 -9.613 -7.554 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.089 -11.346 -9.619 1.00 0.00 H new ATOM 0 HE2 TYR A 7 4.105 -11.996 -8.400 1.00 0.00 H new ATOM 0 HH TYR A 7 2.879 -13.491 -9.337 1.00 0.00 H new ATOM 101 N PRO A 8 0.962 -4.591 -8.674 1.00 0.00 N ATOM 102 CA PRO A 8 0.573 -3.279 -8.186 1.00 0.00 C ATOM 103 C PRO A 8 -0.213 -3.392 -6.878 1.00 0.00 C ATOM 104 O PRO A 8 -0.506 -4.495 -6.418 1.00 0.00 O ATOM 105 CB PRO A 8 -0.238 -2.663 -9.314 1.00 0.00 C ATOM 106 CG PRO A 8 -0.665 -3.822 -10.201 1.00 0.00 C ATOM 107 CD PRO A 8 0.163 -5.036 -9.812 1.00 0.00 C ATOM 0 HA PRO A 8 1.429 -2.651 -7.941 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.105 -2.129 -8.925 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.357 -1.941 -9.874 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.728 -4.028 -10.074 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.511 -3.576 -11.252 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.473 -5.879 -9.544 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.796 -5.364 -10.636 1.00 0.00 H new ATOM 115 N ALA A 9 -0.533 -2.236 -6.315 1.00 0.00 N ATOM 116 CA ALA A 9 -1.278 -2.190 -5.069 1.00 0.00 C ATOM 117 C ALA A 9 -1.814 -0.774 -4.852 1.00 0.00 C ATOM 118 O ALA A 9 -1.132 0.204 -5.150 1.00 0.00 O ATOM 119 CB ALA A 9 -0.383 -2.658 -3.920 1.00 0.00 C ATOM 0 H ALA A 9 -0.289 -1.323 -6.700 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.134 -2.864 -5.109 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.943 -2.623 -2.985 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.054 -3.680 -4.108 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.486 -2.005 -3.847 1.00 0.00 H new ATOM 125 N GLU A 10 -3.033 -0.710 -4.334 1.00 0.00 N ATOM 126 CA GLU A 10 -3.668 0.571 -4.072 1.00 0.00 C ATOM 127 C GLU A 10 -3.911 0.746 -2.572 1.00 0.00 C ATOM 128 O GLU A 10 -4.502 -0.120 -1.929 1.00 0.00 O ATOM 129 CB GLU A 10 -4.974 0.705 -4.859 1.00 0.00 C ATOM 130 CG GLU A 10 -5.483 2.147 -4.833 1.00 0.00 C ATOM 131 CD GLU A 10 -6.800 2.250 -4.063 1.00 0.00 C ATOM 132 OE1 GLU A 10 -7.090 1.396 -3.212 1.00 0.00 O ATOM 133 OE2 GLU A 10 -7.537 3.262 -4.373 1.00 0.00 O ATOM 0 H GLU A 10 -3.597 -1.524 -4.089 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.997 1.363 -4.406 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.815 0.390 -5.890 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.728 0.042 -4.435 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.736 2.792 -4.370 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.625 2.505 -5.853 1.00 0.00 H new ATOM 141 N VAL A 11 -3.442 1.875 -2.058 1.00 0.00 N ATOM 142 CA VAL A 11 -3.601 2.175 -0.645 1.00 0.00 C ATOM 143 C VAL A 11 -5.092 2.250 -0.308 1.00 0.00 C ATOM 144 O VAL A 11 -5.855 2.925 -0.998 1.00 0.00 O ATOM 145 CB VAL A 11 -2.844 3.458 -0.295 1.00 0.00 C ATOM 146 CG1 VAL A 11 -3.183 3.924 1.123 1.00 0.00 C ATOM 147 CG2 VAL A 11 -1.336 3.267 -0.464 1.00 0.00 C ATOM 0 H VAL A 11 -2.953 2.591 -2.594 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.170 1.381 -0.035 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.163 4.236 -0.989 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.632 4.837 1.347 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.253 4.118 1.196 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -2.906 3.148 1.837 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -0.821 4.193 -0.209 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -0.994 2.469 0.195 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.116 3.003 -1.498 1.00 0.00 H new ATOM 157 N ILE A 12 -5.462 1.546 0.751 1.00 0.00 N ATOM 158 CA ILE A 12 -6.848 1.525 1.188 1.00 0.00 C ATOM 159 C ILE A 12 -6.979 2.308 2.496 1.00 0.00 C ATOM 160 O ILE A 12 -7.992 2.966 2.731 1.00 0.00 O ATOM 161 CB ILE A 12 -7.359 0.086 1.279 1.00 0.00 C ATOM 162 CG1 ILE A 12 -6.474 -0.753 2.204 1.00 0.00 C ATOM 163 CG2 ILE A 12 -7.489 -0.539 -0.112 1.00 0.00 C ATOM 164 CD1 ILE A 12 -7.302 -1.405 3.313 1.00 0.00 C ATOM 0 H ILE A 12 -4.827 0.986 1.319 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.485 2.020 0.455 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.357 0.105 1.718 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.964 -1.523 1.625 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.702 -0.122 2.645 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.854 -1.562 -0.019 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.191 0.044 -0.709 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.515 -0.545 -0.601 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -6.649 -1.995 3.956 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -7.791 -0.631 3.905 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.057 -2.054 2.870 1.00 0.00 H new ATOM 176 N GLU A 13 -5.940 2.211 3.313 1.00 0.00 N ATOM 177 CA GLU A 13 -5.927 2.901 4.591 1.00 0.00 C ATOM 178 C GLU A 13 -4.499 2.982 5.134 1.00 0.00 C ATOM 179 O GLU A 13 -3.710 2.055 4.958 1.00 0.00 O ATOM 180 CB GLU A 13 -6.857 2.217 5.594 1.00 0.00 C ATOM 181 CG GLU A 13 -6.799 2.910 6.957 1.00 0.00 C ATOM 182 CD GLU A 13 -7.662 2.174 7.983 1.00 0.00 C ATOM 183 OE1 GLU A 13 -7.151 1.321 8.725 1.00 0.00 O ATOM 184 OE2 GLU A 13 -8.906 2.516 7.996 1.00 0.00 O ATOM 0 H GLU A 13 -5.102 1.665 3.114 1.00 0.00 H new ATOM 0 HA GLU A 13 -6.296 3.915 4.438 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -7.880 2.234 5.217 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -6.574 1.170 5.702 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.767 2.949 7.306 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.142 3.940 6.860 1.00 0.00 H new ATOM 192 N ILE A 14 -4.210 4.101 5.784 1.00 0.00 N ATOM 193 CA ILE A 14 -2.891 4.316 6.355 1.00 0.00 C ATOM 194 C ILE A 14 -2.906 3.910 7.829 1.00 0.00 C ATOM 195 O ILE A 14 -3.645 4.486 8.628 1.00 0.00 O ATOM 196 CB ILE A 14 -2.433 5.756 6.116 1.00 0.00 C ATOM 197 CG1 ILE A 14 -2.294 6.048 4.621 1.00 0.00 C ATOM 198 CG2 ILE A 14 -1.142 6.054 6.881 1.00 0.00 C ATOM 199 CD1 ILE A 14 -3.269 7.143 4.183 1.00 0.00 C ATOM 0 H ILE A 14 -4.867 4.868 5.928 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.153 3.686 5.859 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.200 6.427 6.504 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.272 6.357 4.401 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.482 5.139 4.050 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.838 7.084 6.694 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.311 5.914 7.949 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.356 5.377 6.546 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.149 7.331 3.116 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.291 6.821 4.382 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.062 8.058 4.738 1.00 0.00 H new ATOM 211 N ILE A 15 -2.081 2.924 8.147 1.00 0.00 N ATOM 212 CA ILE A 15 -1.990 2.436 9.513 1.00 0.00 C ATOM 213 C ILE A 15 -1.485 3.560 10.420 1.00 0.00 C ATOM 214 O ILE A 15 -2.171 3.961 11.357 1.00 0.00 O ATOM 215 CB ILE A 15 -1.137 1.167 9.572 1.00 0.00 C ATOM 216 CG1 ILE A 15 -1.706 0.080 8.658 1.00 0.00 C ATOM 217 CG2 ILE A 15 -0.980 0.679 11.014 1.00 0.00 C ATOM 218 CD1 ILE A 15 -0.717 -1.077 8.498 1.00 0.00 C ATOM 0 H ILE A 15 -1.469 2.450 7.483 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.975 2.148 9.881 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.140 1.408 9.203 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.643 -0.293 9.071 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.935 0.505 7.681 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.370 -0.224 11.028 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.496 1.453 11.610 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.962 0.460 11.433 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.147 -1.835 7.844 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.210 -0.705 8.062 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.509 -1.516 9.474 1.00 0.00 H new ATOM 230 N GLY A 16 -0.288 4.035 10.108 1.00 0.00 N ATOM 231 CA GLY A 16 0.318 5.104 10.883 1.00 0.00 C ATOM 232 C GLY A 16 1.828 5.168 10.645 1.00 0.00 C ATOM 233 O GLY A 16 2.368 4.393 9.857 1.00 0.00 O ATOM 0 H GLY A 16 0.278 3.699 9.329 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.137 6.057 10.612 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.120 4.946 11.943 1.00 0.00 H new ATOM 237 N ARG A 17 2.466 6.097 11.339 1.00 0.00 N ATOM 238 CA ARG A 17 3.903 6.271 11.213 1.00 0.00 C ATOM 239 C ARG A 17 4.639 5.104 11.873 1.00 0.00 C ATOM 240 O ARG A 17 4.197 4.585 12.898 1.00 0.00 O ATOM 241 CB ARG A 17 4.358 7.582 11.858 1.00 0.00 C ATOM 242 CG ARG A 17 3.621 8.778 11.251 1.00 0.00 C ATOM 243 CD ARG A 17 4.471 9.456 10.175 1.00 0.00 C ATOM 244 NE ARG A 17 5.268 10.549 10.774 1.00 0.00 N ATOM 245 CZ ARG A 17 5.895 11.508 10.059 1.00 0.00 C ATOM 246 NH1 ARG A 17 5.822 11.517 8.711 1.00 0.00 N ATOM 247 NH2 ARG A 17 6.580 12.437 10.700 1.00 0.00 N ATOM 0 H ARG A 17 2.014 6.738 11.991 1.00 0.00 H new ATOM 0 HA ARG A 17 4.141 6.301 10.150 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.176 7.545 12.932 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.432 7.705 11.721 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.677 8.447 10.819 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.378 9.496 12.034 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.133 8.726 9.709 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.829 9.852 9.388 1.00 0.00 H new ATOM 0 HE ARG A 17 5.349 10.580 11.790 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.290 10.796 8.224 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.299 12.245 8.179 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.629 12.423 11.719 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.060 13.169 10.176 1.00 0.00 H new ATOM 329 N VAL A 24 9.876 5.814 8.678 1.00 0.00 N ATOM 330 CA VAL A 24 9.137 4.962 7.763 1.00 0.00 C ATOM 331 C VAL A 24 7.637 5.194 7.956 1.00 0.00 C ATOM 332 O VAL A 24 7.207 5.647 9.017 1.00 0.00 O ATOM 333 CB VAL A 24 9.546 3.502 7.960 1.00 0.00 C ATOM 334 CG1 VAL A 24 8.915 2.606 6.891 1.00 0.00 C ATOM 335 CG2 VAL A 24 11.069 3.355 7.969 1.00 0.00 C ATOM 0 HA VAL A 24 9.375 5.215 6.730 1.00 0.00 H new ATOM 0 HB VAL A 24 9.173 3.178 8.932 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.222 1.573 7.054 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.829 2.676 6.953 1.00 0.00 H new ATOM 0 HG13 VAL A 24 9.244 2.930 5.904 1.00 0.00 H new ATOM 0 HG21 VAL A 24 11.333 2.307 8.111 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.474 3.706 7.020 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.487 3.947 8.783 1.00 0.00 H new ATOM 345 N THR A 25 6.882 4.874 6.916 1.00 0.00 N ATOM 346 CA THR A 25 5.439 5.043 6.958 1.00 0.00 C ATOM 347 C THR A 25 4.739 3.762 6.498 1.00 0.00 C ATOM 348 O THR A 25 4.767 3.426 5.315 1.00 0.00 O ATOM 349 CB THR A 25 5.081 6.268 6.114 1.00 0.00 C ATOM 350 OG1 THR A 25 5.421 7.374 6.946 1.00 0.00 O ATOM 351 CG2 THR A 25 3.573 6.411 5.901 1.00 0.00 C ATOM 0 H THR A 25 7.242 4.498 6.039 1.00 0.00 H new ATOM 0 HA THR A 25 5.091 5.219 7.976 1.00 0.00 H new ATOM 0 HB THR A 25 5.579 6.201 5.147 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.568 8.168 6.391 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.373 7.296 5.296 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.193 5.527 5.388 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.077 6.512 6.866 1.00 0.00 H new ATOM 359 N GLN A 26 4.128 3.083 7.457 1.00 0.00 N ATOM 360 CA GLN A 26 3.422 1.847 7.166 1.00 0.00 C ATOM 361 C GLN A 26 1.983 2.145 6.740 1.00 0.00 C ATOM 362 O GLN A 26 1.275 2.889 7.416 1.00 0.00 O ATOM 363 CB GLN A 26 3.454 0.901 8.368 1.00 0.00 C ATOM 364 CG GLN A 26 3.981 -0.478 7.967 1.00 0.00 C ATOM 365 CD GLN A 26 3.216 -1.589 8.691 1.00 0.00 C ATOM 366 OE1 GLN A 26 2.284 -1.350 9.441 1.00 0.00 O ATOM 367 NE2 GLN A 26 3.662 -2.813 8.425 1.00 0.00 N ATOM 0 H GLN A 26 4.107 3.365 8.437 1.00 0.00 H new ATOM 0 HA GLN A 26 3.928 1.348 6.340 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.086 1.322 9.150 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.452 0.804 8.786 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.885 -0.609 6.889 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.043 -0.549 8.204 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.447 -2.942 7.787 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.219 -3.623 8.859 1.00 0.00 H new ATOM 376 N VAL A 27 1.595 1.548 5.623 1.00 0.00 N ATOM 377 CA VAL A 27 0.253 1.741 5.100 1.00 0.00 C ATOM 378 C VAL A 27 -0.247 0.427 4.495 1.00 0.00 C ATOM 379 O VAL A 27 0.550 -0.407 4.068 1.00 0.00 O ATOM 380 CB VAL A 27 0.243 2.900 4.101 1.00 0.00 C ATOM 381 CG1 VAL A 27 0.691 4.202 4.768 1.00 0.00 C ATOM 382 CG2 VAL A 27 1.109 2.582 2.881 1.00 0.00 C ATOM 0 H VAL A 27 2.186 0.931 5.066 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.434 2.013 5.901 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.782 3.035 3.756 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.675 5.010 4.036 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.015 4.442 5.588 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.703 4.083 5.155 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.084 3.423 2.188 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.136 2.406 3.200 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.725 1.691 2.385 1.00 0.00 H new ATOM 392 N LYS A 28 -1.564 0.284 4.479 1.00 0.00 N ATOM 393 CA LYS A 28 -2.180 -0.913 3.934 1.00 0.00 C ATOM 394 C LYS A 28 -2.531 -0.678 2.464 1.00 0.00 C ATOM 395 O LYS A 28 -3.125 0.342 2.119 1.00 0.00 O ATOM 396 CB LYS A 28 -3.374 -1.339 4.791 1.00 0.00 C ATOM 397 CG LYS A 28 -2.923 -2.202 5.971 1.00 0.00 C ATOM 398 CD LYS A 28 -4.087 -2.480 6.924 1.00 0.00 C ATOM 399 CE LYS A 28 -3.962 -3.870 7.552 1.00 0.00 C ATOM 400 NZ LYS A 28 -3.973 -3.775 9.029 1.00 0.00 N ATOM 0 H LYS A 28 -2.222 0.978 4.835 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.481 -1.748 3.965 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.895 -0.455 5.160 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.085 -1.895 4.180 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.517 -3.144 5.603 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.120 -1.698 6.509 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.108 -1.723 7.708 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.030 -2.405 6.383 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.784 -4.502 7.216 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.039 -4.344 7.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.887 -4.727 9.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.174 -3.189 9.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.865 -3.342 9.342 1.00 0.00 H new ATOM 413 N VAL A 29 -2.147 -1.638 1.636 1.00 0.00 N ATOM 414 CA VAL A 29 -2.414 -1.549 0.210 1.00 0.00 C ATOM 415 C VAL A 29 -3.044 -2.857 -0.270 1.00 0.00 C ATOM 416 O VAL A 29 -2.619 -3.940 0.134 1.00 0.00 O ATOM 417 CB VAL A 29 -1.129 -1.192 -0.541 1.00 0.00 C ATOM 418 CG1 VAL A 29 -0.435 0.011 0.100 1.00 0.00 C ATOM 419 CG2 VAL A 29 -0.186 -2.395 -0.614 1.00 0.00 C ATOM 0 H VAL A 29 -1.653 -2.482 1.925 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.128 -0.751 0.004 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.401 -0.917 -1.560 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.475 0.243 -0.453 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.103 0.872 0.077 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.181 -0.224 1.134 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.720 -2.115 -1.152 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.076 -2.714 0.395 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.681 -3.214 -1.137 1.00 0.00 H new ATOM 429 N ARG A 30 -4.044 -2.716 -1.126 1.00 0.00 N ATOM 430 CA ARG A 30 -4.737 -3.874 -1.666 1.00 0.00 C ATOM 431 C ARG A 30 -4.247 -4.173 -3.083 1.00 0.00 C ATOM 432 O ARG A 30 -3.877 -3.261 -3.821 1.00 0.00 O ATOM 433 CB ARG A 30 -6.250 -3.647 -1.694 1.00 0.00 C ATOM 434 CG ARG A 30 -6.965 -4.810 -2.384 1.00 0.00 C ATOM 435 CD ARG A 30 -8.402 -4.950 -1.875 1.00 0.00 C ATOM 436 NE ARG A 30 -8.476 -6.021 -0.856 1.00 0.00 N ATOM 437 CZ ARG A 30 -9.630 -6.515 -0.359 1.00 0.00 C ATOM 438 NH1 ARG A 30 -10.818 -6.037 -0.784 1.00 0.00 N ATOM 439 NH2 ARG A 30 -9.578 -7.472 0.549 1.00 0.00 N ATOM 0 H ARG A 30 -4.392 -1.817 -1.460 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.520 -4.722 -1.017 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.624 -3.538 -0.676 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.472 -2.717 -2.217 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.971 -4.649 -3.462 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.419 -5.736 -2.203 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.739 -4.006 -1.447 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.070 -5.180 -2.705 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.600 -6.410 -0.507 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.849 -5.297 -1.486 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.686 -6.415 -0.404 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.675 -7.827 0.865 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.440 -7.856 0.935 1.00 0.00 H new ATOM 452 N ILE A 31 -4.258 -5.453 -3.422 1.00 0.00 N ATOM 453 CA ILE A 31 -3.819 -5.884 -4.739 1.00 0.00 C ATOM 454 C ILE A 31 -4.845 -5.442 -5.784 1.00 0.00 C ATOM 455 O ILE A 31 -6.023 -5.784 -5.686 1.00 0.00 O ATOM 456 CB ILE A 31 -3.543 -7.388 -4.746 1.00 0.00 C ATOM 457 CG1 ILE A 31 -2.527 -7.765 -3.665 1.00 0.00 C ATOM 458 CG2 ILE A 31 -3.103 -7.858 -6.134 1.00 0.00 C ATOM 459 CD1 ILE A 31 -1.873 -9.113 -3.973 1.00 0.00 C ATOM 0 H ILE A 31 -4.564 -6.207 -2.807 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.873 -5.409 -5.000 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.472 -7.906 -4.509 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.761 -6.993 -3.596 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.023 -7.810 -2.695 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.913 -8.931 -6.112 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.890 -7.644 -6.857 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.192 -7.334 -6.424 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.156 -9.357 -3.189 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -2.639 -9.887 -4.018 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.358 -9.057 -4.932 1.00 0.00 H new ATOM 471 N LEU A 32 -4.362 -4.688 -6.760 1.00 0.00 N ATOM 472 CA LEU A 32 -5.222 -4.196 -7.822 1.00 0.00 C ATOM 473 C LEU A 32 -5.533 -5.339 -8.791 1.00 0.00 C ATOM 474 O LEU A 32 -6.626 -5.403 -9.351 1.00 0.00 O ATOM 475 CB LEU A 32 -4.597 -2.972 -8.494 1.00 0.00 C ATOM 476 CG LEU A 32 -5.109 -1.612 -8.019 1.00 0.00 C ATOM 477 CD1 LEU A 32 -4.043 -0.529 -8.201 1.00 0.00 C ATOM 478 CD2 LEU A 32 -6.422 -1.245 -8.714 1.00 0.00 C ATOM 0 H LEU A 32 -3.385 -4.406 -6.838 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.174 -3.855 -7.415 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.519 -3.007 -8.337 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.765 -3.046 -9.568 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.318 -1.682 -6.952 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.434 0.428 -7.855 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.157 -0.790 -7.622 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -3.778 -0.453 -9.256 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.763 -0.273 -8.357 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.263 -1.201 -9.791 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.176 -1.999 -8.489 1.00 0.00 H new ATOM 490 N GLU A 33 -4.550 -6.212 -8.961 1.00 0.00 N ATOM 491 CA GLU A 33 -4.705 -7.348 -9.854 1.00 0.00 C ATOM 492 C GLU A 33 -3.552 -8.335 -9.661 1.00 0.00 C ATOM 493 O GLU A 33 -2.644 -8.087 -8.870 1.00 0.00 O ATOM 494 CB GLU A 33 -4.800 -6.892 -11.311 1.00 0.00 C ATOM 495 CG GLU A 33 -6.041 -7.477 -11.989 1.00 0.00 C ATOM 496 CD GLU A 33 -6.055 -7.148 -13.483 1.00 0.00 C ATOM 497 OE1 GLU A 33 -6.213 -5.977 -13.858 1.00 0.00 O ATOM 498 OE2 GLU A 33 -5.893 -8.161 -14.266 1.00 0.00 O ATOM 0 H GLU A 33 -3.644 -6.155 -8.496 1.00 0.00 H new ATOM 0 HA GLU A 33 -5.637 -7.856 -9.607 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -4.837 -5.803 -11.353 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.906 -7.202 -11.852 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -6.060 -8.558 -11.851 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.939 -7.079 -11.517 1.00 0.00 H new ATOM 506 N GLY A 34 -3.626 -9.433 -10.398 1.00 0.00 N ATOM 507 CA GLY A 34 -2.600 -10.458 -10.319 1.00 0.00 C ATOM 508 C GLY A 34 -3.217 -11.858 -10.361 1.00 0.00 C ATOM 509 O GLY A 34 -3.647 -12.320 -11.416 1.00 0.00 O ATOM 0 H GLY A 34 -4.381 -9.635 -11.053 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.900 -10.341 -11.146 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.029 -10.336 -9.398 1.00 0.00 H new ATOM 513 N ARG A 35 -3.243 -12.493 -9.199 1.00 0.00 N ATOM 514 CA ARG A 35 -3.801 -13.830 -9.088 1.00 0.00 C ATOM 515 C ARG A 35 -4.960 -13.841 -8.089 1.00 0.00 C ATOM 516 O ARG A 35 -5.925 -14.585 -8.260 1.00 0.00 O ATOM 517 CB ARG A 35 -2.739 -14.835 -8.639 1.00 0.00 C ATOM 518 CG ARG A 35 -2.311 -15.737 -9.798 1.00 0.00 C ATOM 519 CD ARG A 35 -1.059 -15.190 -10.486 1.00 0.00 C ATOM 520 NE ARG A 35 0.133 -15.946 -10.043 1.00 0.00 N ATOM 521 CZ ARG A 35 0.356 -17.245 -10.333 1.00 0.00 C ATOM 522 NH1 ARG A 35 -0.532 -17.945 -11.070 1.00 0.00 N ATOM 523 NH2 ARG A 35 1.456 -17.822 -9.884 1.00 0.00 N ATOM 0 H ARG A 35 -2.886 -12.106 -8.325 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.165 -14.120 -10.074 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.872 -14.303 -8.249 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.132 -15.445 -7.825 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.116 -16.743 -9.427 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.123 -15.815 -10.521 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.166 -15.266 -11.568 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.937 -14.133 -10.251 1.00 0.00 H new ATOM 0 HE ARG A 35 0.830 -15.455 -9.483 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.380 -17.493 -11.412 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.355 -18.926 -11.285 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.122 -17.287 -9.327 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.640 -18.803 -10.094 1.00 0.00 H new ATOM 536 N ASP A 36 -4.826 -13.008 -7.068 1.00 0.00 N ATOM 537 CA ASP A 36 -5.850 -12.913 -6.041 1.00 0.00 C ATOM 538 C ASP A 36 -6.677 -11.646 -6.268 1.00 0.00 C ATOM 539 O ASP A 36 -7.867 -11.615 -5.957 1.00 0.00 O ATOM 540 CB ASP A 36 -5.224 -12.825 -4.647 1.00 0.00 C ATOM 541 CG ASP A 36 -5.381 -14.082 -3.787 1.00 0.00 C ATOM 542 OD1 ASP A 36 -4.456 -14.898 -3.677 1.00 0.00 O ATOM 543 OD2 ASP A 36 -6.527 -14.207 -3.209 1.00 0.00 O ATOM 0 H ASP A 36 -4.024 -12.393 -6.930 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.473 -13.805 -6.102 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.161 -12.607 -4.755 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.669 -11.983 -4.118 1.00 0.00 H new ATOM 549 N LYS A 37 -6.016 -10.634 -6.809 1.00 0.00 N ATOM 550 CA LYS A 37 -6.676 -9.369 -7.081 1.00 0.00 C ATOM 551 C LYS A 37 -7.748 -9.118 -6.018 1.00 0.00 C ATOM 552 O LYS A 37 -8.904 -9.497 -6.197 1.00 0.00 O ATOM 553 CB LYS A 37 -7.212 -9.342 -8.514 1.00 0.00 C ATOM 554 CG LYS A 37 -8.489 -10.177 -8.637 1.00 0.00 C ATOM 555 CD LYS A 37 -8.682 -10.675 -10.071 1.00 0.00 C ATOM 556 CE LYS A 37 -9.538 -9.699 -10.880 1.00 0.00 C ATOM 557 NZ LYS A 37 -9.578 -10.102 -12.303 1.00 0.00 N ATOM 0 H LYS A 37 -5.030 -10.664 -7.067 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.964 -8.546 -7.016 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.416 -8.313 -8.811 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.454 -9.727 -9.197 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.439 -11.027 -7.957 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.349 -9.579 -8.337 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.711 -10.797 -10.551 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.157 -11.656 -10.058 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.550 -9.671 -10.475 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.132 -8.691 -10.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.163 -9.429 -12.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.613 -10.106 -12.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.986 -11.055 -12.383 1.00 0.00 H new ATOM 570 N GLY A 38 -7.325 -8.482 -4.936 1.00 0.00 N ATOM 571 CA GLY A 38 -8.234 -8.176 -3.844 1.00 0.00 C ATOM 572 C GLY A 38 -7.660 -8.644 -2.506 1.00 0.00 C ATOM 573 O GLY A 38 -8.385 -9.179 -1.669 1.00 0.00 O ATOM 0 H GLY A 38 -6.365 -8.170 -4.792 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.418 -7.102 -3.809 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.195 -8.659 -4.020 1.00 0.00 H new ATOM 577 N ARG A 39 -6.364 -8.425 -2.345 1.00 0.00 N ATOM 578 CA ARG A 39 -5.684 -8.817 -1.122 1.00 0.00 C ATOM 579 C ARG A 39 -5.126 -7.584 -0.407 1.00 0.00 C ATOM 580 O ARG A 39 -4.282 -6.875 -0.951 1.00 0.00 O ATOM 581 CB ARG A 39 -4.539 -9.789 -1.416 1.00 0.00 C ATOM 582 CG ARG A 39 -4.530 -10.943 -0.411 1.00 0.00 C ATOM 583 CD ARG A 39 -3.129 -11.542 -0.278 1.00 0.00 C ATOM 584 NE ARG A 39 -3.220 -12.950 0.167 1.00 0.00 N ATOM 585 CZ ARG A 39 -2.153 -13.721 0.465 1.00 0.00 C ATOM 586 NH1 ARG A 39 -0.901 -13.225 0.368 1.00 0.00 N ATOM 587 NH2 ARG A 39 -2.351 -14.967 0.853 1.00 0.00 N ATOM 0 H ARG A 39 -5.766 -7.981 -3.042 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.413 -9.314 -0.482 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.642 -10.183 -2.427 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.587 -9.259 -1.376 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.871 -10.586 0.561 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.230 -11.714 -0.731 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.609 -11.487 -1.234 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.544 -10.963 0.437 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.148 -13.364 0.254 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.756 -12.261 0.068 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.100 -13.814 0.595 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -3.300 -15.334 0.924 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -1.555 -15.562 1.082 1.00 0.00 H new ATOM 600 N VAL A 40 -5.621 -7.367 0.803 1.00 0.00 N ATOM 601 CA VAL A 40 -5.183 -6.234 1.598 1.00 0.00 C ATOM 602 C VAL A 40 -3.944 -6.630 2.404 1.00 0.00 C ATOM 603 O VAL A 40 -3.987 -7.572 3.193 1.00 0.00 O ATOM 604 CB VAL A 40 -6.333 -5.734 2.477 1.00 0.00 C ATOM 605 CG1 VAL A 40 -6.776 -6.815 3.465 1.00 0.00 C ATOM 606 CG2 VAL A 40 -5.945 -4.447 3.208 1.00 0.00 C ATOM 0 H VAL A 40 -6.321 -7.957 1.252 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.900 -5.403 0.953 1.00 0.00 H new ATOM 0 HB VAL A 40 -7.178 -5.507 1.827 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -7.594 -6.435 4.078 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.112 -7.694 2.916 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.938 -7.087 4.107 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -6.779 -4.113 3.825 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -5.078 -4.635 3.841 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -5.701 -3.674 2.479 1.00 0.00 H new ATOM 616 N ILE A 41 -2.868 -5.890 2.176 1.00 0.00 N ATOM 617 CA ILE A 41 -1.619 -6.153 2.871 1.00 0.00 C ATOM 618 C ILE A 41 -1.127 -4.863 3.531 1.00 0.00 C ATOM 619 O ILE A 41 -1.771 -3.821 3.422 1.00 0.00 O ATOM 620 CB ILE A 41 -0.600 -6.786 1.921 1.00 0.00 C ATOM 621 CG1 ILE A 41 -0.366 -5.898 0.698 1.00 0.00 C ATOM 622 CG2 ILE A 41 -1.023 -8.203 1.528 1.00 0.00 C ATOM 623 CD1 ILE A 41 0.969 -6.228 0.027 1.00 0.00 C ATOM 0 H ILE A 41 -2.836 -5.109 1.520 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.772 -6.881 3.668 1.00 0.00 H new ATOM 0 HB ILE A 41 0.352 -6.868 2.446 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.179 -6.034 -0.015 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.377 -4.850 0.998 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.282 -8.630 0.853 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.098 -8.822 2.422 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.991 -8.168 1.029 1.00 0.00 H new ATOM 0 HD11 ILE A 41 1.110 -5.582 -0.840 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.782 -6.068 0.735 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.967 -7.270 -0.293 1.00 0.00 H new ATOM 635 N ARG A 42 0.012 -4.975 4.200 1.00 0.00 N ATOM 636 CA ARG A 42 0.598 -3.832 4.877 1.00 0.00 C ATOM 637 C ARG A 42 2.037 -3.615 4.404 1.00 0.00 C ATOM 638 O ARG A 42 2.942 -4.345 4.806 1.00 0.00 O ATOM 639 CB ARG A 42 0.590 -4.025 6.395 1.00 0.00 C ATOM 640 CG ARG A 42 0.782 -5.499 6.760 1.00 0.00 C ATOM 641 CD ARG A 42 -0.553 -6.247 6.742 1.00 0.00 C ATOM 642 NE ARG A 42 -0.666 -7.108 7.941 1.00 0.00 N ATOM 643 CZ ARG A 42 -1.737 -7.881 8.219 1.00 0.00 C ATOM 644 NH1 ARG A 42 -2.797 -7.909 7.383 1.00 0.00 N ATOM 645 NH2 ARG A 42 -1.731 -8.611 9.318 1.00 0.00 N ATOM 0 H ARG A 42 0.544 -5.841 4.287 1.00 0.00 H new ATOM 0 HA ARG A 42 -0.005 -2.957 4.631 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.383 -3.429 6.845 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -0.353 -3.664 6.806 1.00 0.00 H new ATOM 0 HG2 ARG A 42 1.473 -5.964 6.057 1.00 0.00 H new ATOM 0 HG3 ARG A 42 1.233 -5.577 7.749 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -1.378 -5.535 6.716 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -0.627 -6.854 5.840 1.00 0.00 H new ATOM 0 HE ARG A 42 0.114 -7.118 8.598 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -2.792 -7.343 6.534 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -3.603 -8.496 7.600 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -0.925 -8.586 9.943 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -2.532 -9.201 9.543 1.00 0.00 H new ATOM 658 N ARG A 43 2.204 -2.609 3.558 1.00 0.00 N ATOM 659 CA ARG A 43 3.518 -2.288 3.027 1.00 0.00 C ATOM 660 C ARG A 43 4.128 -1.114 3.796 1.00 0.00 C ATOM 661 O ARG A 43 3.420 -0.189 4.189 1.00 0.00 O ATOM 662 CB ARG A 43 3.438 -1.930 1.542 1.00 0.00 C ATOM 663 CG ARG A 43 4.834 -1.863 0.919 1.00 0.00 C ATOM 664 CD ARG A 43 4.998 -2.922 -0.173 1.00 0.00 C ATOM 665 NE ARG A 43 6.270 -2.706 -0.900 1.00 0.00 N ATOM 666 CZ ARG A 43 6.500 -1.667 -1.730 1.00 0.00 C ATOM 667 NH1 ARG A 43 5.544 -0.738 -1.946 1.00 0.00 N ATOM 668 NH2 ARG A 43 7.673 -1.572 -2.327 1.00 0.00 N ATOM 0 H ARG A 43 1.451 -2.006 3.227 1.00 0.00 H new ATOM 0 HA ARG A 43 4.148 -3.170 3.143 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.837 -2.672 1.017 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.936 -0.970 1.422 1.00 0.00 H new ATOM 0 HG2 ARG A 43 5.001 -0.872 0.497 1.00 0.00 H new ATOM 0 HG3 ARG A 43 5.588 -2.012 1.691 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.987 -3.918 0.270 1.00 0.00 H new ATOM 0 HD3 ARG A 43 4.159 -2.873 -0.868 1.00 0.00 H new ATOM 0 HE ARG A 43 7.019 -3.385 -0.765 1.00 0.00 H new ATOM 0 HH11 ARG A 43 4.640 -0.819 -1.480 1.00 0.00 H new ATOM 0 HH12 ARG A 43 5.726 0.044 -2.575 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.390 -2.278 -2.158 1.00 0.00 H new ATOM 0 HH22 ARG A 43 7.863 -0.793 -2.957 1.00 0.00 H new ATOM 681 N ASN A 44 5.437 -1.191 3.988 1.00 0.00 N ATOM 682 CA ASN A 44 6.151 -0.147 4.703 1.00 0.00 C ATOM 683 C ASN A 44 6.967 0.680 3.708 1.00 0.00 C ATOM 684 O ASN A 44 7.891 0.167 3.078 1.00 0.00 O ATOM 685 CB ASN A 44 7.119 -0.744 5.726 1.00 0.00 C ATOM 686 CG ASN A 44 6.432 -1.822 6.567 1.00 0.00 C ATOM 687 OD1 ASN A 44 5.561 -2.542 6.108 1.00 0.00 O ATOM 688 ND2 ASN A 44 6.873 -1.894 7.820 1.00 0.00 N ATOM 0 H ASN A 44 6.021 -1.960 3.661 1.00 0.00 H new ATOM 0 HA ASN A 44 5.416 0.471 5.219 1.00 0.00 H new ATOM 0 HB2 ASN A 44 7.979 -1.172 5.211 1.00 0.00 H new ATOM 0 HB3 ASN A 44 7.497 0.044 6.377 1.00 0.00 H new ATOM 0 HD21 ASN A 44 6.479 -2.583 8.461 1.00 0.00 H new ATOM 0 HD22 ASN A 44 7.605 -1.260 8.140 1.00 0.00 H new ATOM 695 N VAL A 45 6.596 1.947 3.595 1.00 0.00 N ATOM 696 CA VAL A 45 7.281 2.850 2.687 1.00 0.00 C ATOM 697 C VAL A 45 7.566 4.171 3.406 1.00 0.00 C ATOM 698 O VAL A 45 6.792 4.594 4.264 1.00 0.00 O ATOM 699 CB VAL A 45 6.460 3.031 1.409 1.00 0.00 C ATOM 700 CG1 VAL A 45 6.782 4.365 0.734 1.00 0.00 C ATOM 701 CG2 VAL A 45 6.679 1.862 0.447 1.00 0.00 C ATOM 0 H VAL A 45 5.829 2.369 4.118 1.00 0.00 H new ATOM 0 HA VAL A 45 8.240 2.430 2.384 1.00 0.00 H new ATOM 0 HB VAL A 45 5.406 3.043 1.687 1.00 0.00 H new ATOM 0 HG11 VAL A 45 6.185 4.468 -0.172 1.00 0.00 H new ATOM 0 HG12 VAL A 45 6.551 5.183 1.416 1.00 0.00 H new ATOM 0 HG13 VAL A 45 7.841 4.396 0.476 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.084 2.015 -0.453 1.00 0.00 H new ATOM 0 HG22 VAL A 45 7.734 1.804 0.179 1.00 0.00 H new ATOM 0 HG23 VAL A 45 6.375 0.933 0.929 1.00 0.00 H new ATOM 711 N ARG A 46 8.679 4.784 3.031 1.00 0.00 N ATOM 712 CA ARG A 46 9.075 6.047 3.629 1.00 0.00 C ATOM 713 C ARG A 46 8.301 7.202 2.991 1.00 0.00 C ATOM 714 O ARG A 46 7.997 7.169 1.800 1.00 0.00 O ATOM 715 CB ARG A 46 10.576 6.292 3.457 1.00 0.00 C ATOM 716 CG ARG A 46 10.977 7.656 4.020 1.00 0.00 C ATOM 717 CD ARG A 46 12.292 7.562 4.798 1.00 0.00 C ATOM 718 NE ARG A 46 13.230 8.609 4.335 1.00 0.00 N ATOM 719 CZ ARG A 46 14.230 9.116 5.087 1.00 0.00 C ATOM 720 NH1 ARG A 46 14.430 8.676 6.347 1.00 0.00 N ATOM 721 NH2 ARG A 46 15.008 10.049 4.572 1.00 0.00 N ATOM 0 H ARG A 46 9.319 4.429 2.320 1.00 0.00 H new ATOM 0 HA ARG A 46 8.846 5.996 4.694 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.137 5.506 3.964 1.00 0.00 H new ATOM 0 HB3 ARG A 46 10.838 6.240 2.400 1.00 0.00 H new ATOM 0 HG2 ARG A 46 11.082 8.373 3.206 1.00 0.00 H new ATOM 0 HG3 ARG A 46 10.189 8.030 4.674 1.00 0.00 H new ATOM 0 HD2 ARG A 46 12.102 7.678 5.865 1.00 0.00 H new ATOM 0 HD3 ARG A 46 12.737 6.577 4.659 1.00 0.00 H new ATOM 0 HE ARG A 46 13.114 8.970 3.388 1.00 0.00 H new ATOM 0 HH11 ARG A 46 13.823 7.955 6.738 1.00 0.00 H new ATOM 0 HH12 ARG A 46 15.188 9.064 6.909 1.00 0.00 H new ATOM 0 HH21 ARG A 46 14.849 10.377 3.619 1.00 0.00 H new ATOM 0 HH22 ARG A 46 15.768 10.443 5.127 1.00 0.00 H new ATOM 734 N GLY A 47 8.003 8.198 3.814 1.00 0.00 N ATOM 735 CA GLY A 47 7.270 9.362 3.345 1.00 0.00 C ATOM 736 C GLY A 47 5.777 9.230 3.655 1.00 0.00 C ATOM 737 O GLY A 47 5.318 8.171 4.078 1.00 0.00 O ATOM 0 H GLY A 47 8.256 8.222 4.802 1.00 0.00 H new ATOM 0 HA2 GLY A 47 7.666 10.261 3.818 1.00 0.00 H new ATOM 0 HA3 GLY A 47 7.413 9.478 2.271 1.00 0.00 H new ATOM 741 N PRO A 48 5.042 10.351 3.426 1.00 0.00 N ATOM 742 CA PRO A 48 3.612 10.373 3.676 1.00 0.00 C ATOM 743 C PRO A 48 2.853 9.612 2.586 1.00 0.00 C ATOM 744 O PRO A 48 3.299 9.554 1.441 1.00 0.00 O ATOM 745 CB PRO A 48 3.244 11.846 3.737 1.00 0.00 C ATOM 746 CG PRO A 48 4.384 12.588 3.061 1.00 0.00 C ATOM 747 CD PRO A 48 5.552 11.625 2.926 1.00 0.00 C ATOM 0 HA PRO A 48 3.340 9.870 4.604 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.299 12.034 3.227 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.121 12.175 4.769 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.075 12.952 2.081 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.674 13.459 3.648 1.00 0.00 H new ATOM 0 HD2 PRO A 48 5.878 11.541 1.889 1.00 0.00 H new ATOM 0 HD3 PRO A 48 6.412 11.962 3.505 1.00 0.00 H new ATOM 755 N VAL A 49 1.721 9.048 2.981 1.00 0.00 N ATOM 756 CA VAL A 49 0.898 8.293 2.052 1.00 0.00 C ATOM 757 C VAL A 49 -0.533 8.836 2.089 1.00 0.00 C ATOM 758 O VAL A 49 -0.899 9.571 3.005 1.00 0.00 O ATOM 759 CB VAL A 49 0.978 6.800 2.374 1.00 0.00 C ATOM 760 CG1 VAL A 49 -0.304 6.078 1.958 1.00 0.00 C ATOM 761 CG2 VAL A 49 2.203 6.162 1.715 1.00 0.00 C ATOM 0 H VAL A 49 1.355 9.099 3.932 1.00 0.00 H new ATOM 0 HA VAL A 49 1.266 8.412 1.033 1.00 0.00 H new ATOM 0 HB VAL A 49 1.085 6.697 3.454 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -0.219 5.018 2.199 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.152 6.505 2.493 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -0.456 6.195 0.885 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.236 5.100 1.960 1.00 0.00 H new ATOM 0 HG22 VAL A 49 2.139 6.283 0.634 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.108 6.647 2.082 1.00 0.00 H new ATOM 771 N ARG A 50 -1.303 8.453 1.081 1.00 0.00 N ATOM 772 CA ARG A 50 -2.685 8.892 0.986 1.00 0.00 C ATOM 773 C ARG A 50 -3.500 7.904 0.149 1.00 0.00 C ATOM 774 O ARG A 50 -3.014 7.388 -0.856 1.00 0.00 O ATOM 775 CB ARG A 50 -2.779 10.283 0.355 1.00 0.00 C ATOM 776 CG ARG A 50 -4.234 10.746 0.266 1.00 0.00 C ATOM 777 CD ARG A 50 -4.420 11.751 -0.874 1.00 0.00 C ATOM 778 NE ARG A 50 -4.211 13.128 -0.374 1.00 0.00 N ATOM 779 CZ ARG A 50 -4.114 14.215 -1.168 1.00 0.00 C ATOM 780 NH1 ARG A 50 -4.207 14.094 -2.509 1.00 0.00 N ATOM 781 NH2 ARG A 50 -3.926 15.397 -0.612 1.00 0.00 N ATOM 0 H ARG A 50 -0.996 7.843 0.323 1.00 0.00 H new ATOM 0 HA ARG A 50 -3.089 8.936 1.997 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -2.203 10.994 0.946 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -2.337 10.265 -0.641 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -4.884 9.886 0.107 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -4.533 11.202 1.210 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -3.716 11.536 -1.678 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -5.421 11.656 -1.294 1.00 0.00 H new ATOM 0 HE ARG A 50 -4.136 13.264 0.634 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -4.352 13.176 -2.929 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -4.133 14.921 -3.102 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -3.856 15.478 0.402 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -3.850 16.229 -1.197 1.00 0.00 H new ATOM 794 N VAL A 51 -4.725 7.668 0.596 1.00 0.00 N ATOM 795 CA VAL A 51 -5.612 6.751 -0.099 1.00 0.00 C ATOM 796 C VAL A 51 -5.549 7.028 -1.603 1.00 0.00 C ATOM 797 O VAL A 51 -5.602 8.182 -2.028 1.00 0.00 O ATOM 798 CB VAL A 51 -7.028 6.860 0.469 1.00 0.00 C ATOM 799 CG1 VAL A 51 -8.023 6.070 -0.383 1.00 0.00 C ATOM 800 CG2 VAL A 51 -7.069 6.400 1.928 1.00 0.00 C ATOM 0 H VAL A 51 -5.124 8.096 1.431 1.00 0.00 H new ATOM 0 HA VAL A 51 -5.292 5.721 0.056 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.322 7.909 0.439 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -9.022 6.164 0.043 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -8.023 6.463 -1.400 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -7.734 5.019 -0.400 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -8.087 6.487 2.309 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -6.746 5.361 1.991 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -6.404 7.024 2.525 1.00 0.00 H new ATOM 810 N GLY A 52 -5.435 5.952 -2.367 1.00 0.00 N ATOM 811 CA GLY A 52 -5.364 6.065 -3.814 1.00 0.00 C ATOM 812 C GLY A 52 -3.951 5.766 -4.318 1.00 0.00 C ATOM 813 O GLY A 52 -3.778 5.268 -5.430 1.00 0.00 O ATOM 0 H GLY A 52 -5.390 4.997 -2.011 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -6.071 5.373 -4.272 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -5.658 7.069 -4.119 1.00 0.00 H new ATOM 817 N ASP A 53 -2.978 6.082 -3.477 1.00 0.00 N ATOM 818 CA ASP A 53 -1.585 5.853 -3.824 1.00 0.00 C ATOM 819 C ASP A 53 -1.457 4.510 -4.546 1.00 0.00 C ATOM 820 O ASP A 53 -1.982 3.499 -4.082 1.00 0.00 O ATOM 821 CB ASP A 53 -0.708 5.801 -2.572 1.00 0.00 C ATOM 822 CG ASP A 53 0.427 6.827 -2.535 1.00 0.00 C ATOM 823 OD1 ASP A 53 1.581 6.493 -2.224 1.00 0.00 O ATOM 824 OD2 ASP A 53 0.086 8.031 -2.848 1.00 0.00 O ATOM 0 H ASP A 53 -3.126 6.495 -2.556 1.00 0.00 H new ATOM 0 HA ASP A 53 -1.257 6.674 -4.461 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -1.341 5.950 -1.697 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -0.278 4.803 -2.489 1.00 0.00 H new ATOM 830 N ILE A 54 -0.758 4.544 -5.671 1.00 0.00 N ATOM 831 CA ILE A 54 -0.555 3.343 -6.463 1.00 0.00 C ATOM 832 C ILE A 54 0.934 2.988 -6.472 1.00 0.00 C ATOM 833 O ILE A 54 1.775 3.836 -6.763 1.00 0.00 O ATOM 834 CB ILE A 54 -1.155 3.514 -7.859 1.00 0.00 C ATOM 835 CG1 ILE A 54 -2.659 3.784 -7.781 1.00 0.00 C ATOM 836 CG2 ILE A 54 -0.836 2.307 -8.744 1.00 0.00 C ATOM 837 CD1 ILE A 54 -3.365 2.719 -6.941 1.00 0.00 C ATOM 0 H ILE A 54 -0.325 5.385 -6.053 1.00 0.00 H new ATOM 0 HA ILE A 54 -1.081 2.499 -6.017 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.695 4.386 -8.323 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -2.833 4.769 -7.347 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -3.082 3.799 -8.786 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.274 2.454 -9.731 1.00 0.00 H new ATOM 0 HG22 ILE A 54 0.245 2.201 -8.839 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -1.251 1.406 -8.293 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -4.433 2.935 -6.902 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -3.209 1.738 -7.391 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -2.957 2.723 -5.930 1.00 0.00 H new ATOM 849 N LEU A 55 1.212 1.734 -6.149 1.00 0.00 N ATOM 850 CA LEU A 55 2.584 1.257 -6.116 1.00 0.00 C ATOM 851 C LEU A 55 2.628 -0.192 -6.604 1.00 0.00 C ATOM 852 O LEU A 55 1.597 -0.765 -6.954 1.00 0.00 O ATOM 853 CB LEU A 55 3.187 1.456 -4.724 1.00 0.00 C ATOM 854 CG LEU A 55 3.824 2.821 -4.458 1.00 0.00 C ATOM 855 CD1 LEU A 55 2.816 3.782 -3.827 1.00 0.00 C ATOM 856 CD2 LEU A 55 5.090 2.680 -3.609 1.00 0.00 C ATOM 0 H LEU A 55 0.511 1.034 -5.908 1.00 0.00 H new ATOM 0 HA LEU A 55 3.206 1.841 -6.794 1.00 0.00 H new ATOM 0 HB2 LEU A 55 2.404 1.292 -3.984 1.00 0.00 H new ATOM 0 HB3 LEU A 55 3.943 0.687 -4.564 1.00 0.00 H new ATOM 0 HG LEU A 55 4.124 3.250 -5.414 1.00 0.00 H new ATOM 0 HD11 LEU A 55 3.294 4.745 -3.648 1.00 0.00 H new ATOM 0 HD12 LEU A 55 1.970 3.917 -4.501 1.00 0.00 H new ATOM 0 HD13 LEU A 55 2.464 3.370 -2.881 1.00 0.00 H new ATOM 0 HD21 LEU A 55 5.523 3.665 -3.435 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.838 2.220 -2.653 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.812 2.054 -4.134 1.00 0.00 H new ATOM 868 N ILE A 56 3.833 -0.744 -6.612 1.00 0.00 N ATOM 869 CA ILE A 56 4.024 -2.116 -7.051 1.00 0.00 C ATOM 870 C ILE A 56 5.080 -2.787 -6.170 1.00 0.00 C ATOM 871 O ILE A 56 6.035 -2.142 -5.740 1.00 0.00 O ATOM 872 CB ILE A 56 4.352 -2.159 -8.545 1.00 0.00 C ATOM 873 CG1 ILE A 56 3.468 -1.187 -9.329 1.00 0.00 C ATOM 874 CG2 ILE A 56 4.254 -3.588 -9.087 1.00 0.00 C ATOM 875 CD1 ILE A 56 3.428 -1.558 -10.812 1.00 0.00 C ATOM 0 H ILE A 56 4.686 -0.266 -6.322 1.00 0.00 H new ATOM 0 HA ILE A 56 3.102 -2.686 -6.934 1.00 0.00 H new ATOM 0 HB ILE A 56 5.384 -1.834 -8.678 1.00 0.00 H new ATOM 0 HG12 ILE A 56 2.458 -1.198 -8.920 1.00 0.00 H new ATOM 0 HG13 ILE A 56 3.847 -0.172 -9.214 1.00 0.00 H new ATOM 0 HG21 ILE A 56 4.492 -3.591 -10.151 1.00 0.00 H new ATOM 0 HG22 ILE A 56 4.959 -4.228 -8.556 1.00 0.00 H new ATOM 0 HG23 ILE A 56 3.241 -3.964 -8.941 1.00 0.00 H new ATOM 0 HD11 ILE A 56 2.793 -0.852 -11.347 1.00 0.00 H new ATOM 0 HD12 ILE A 56 4.437 -1.522 -11.223 1.00 0.00 H new ATOM 0 HD13 ILE A 56 3.026 -2.565 -10.924 1.00 0.00 H new