USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 368 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 13 CYS SG : rot -161:sc= -1.3! USER MOD Set 1.2: A 31 ASN :FLIP amide:sc= -1.4 F(o=-5,f=-2.7) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -138:sc= 1.23 (180deg=0.474) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.0295 USER MOD Single : A 27 GLN : amide:sc= 0.723 K(o=0.72,f=-0.059) USER MOD Single : A 35 ASN :FLIP amide:sc= -0.0175 F(o=-1.2,f=-0.017) USER MOD Single : A 38 TYR OH : rot 150:sc=-0.00573 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 162 N LEU A 11 -9.080 -1.594 5.765 1.00 0.00 N ATOM 163 CA LEU A 11 -7.823 -2.224 5.391 1.00 0.00 C ATOM 164 C LEU A 11 -7.393 -3.267 6.415 1.00 0.00 C ATOM 165 O LEU A 11 -6.908 -2.936 7.503 1.00 0.00 O ATOM 166 CB LEU A 11 -6.723 -1.177 5.218 1.00 0.00 C ATOM 167 CG LEU A 11 -6.934 -0.206 4.053 1.00 0.00 C ATOM 168 CD1 LEU A 11 -5.828 0.837 4.018 1.00 0.00 C ATOM 169 CD2 LEU A 11 -6.997 -0.962 2.732 1.00 0.00 C ATOM 0 HA LEU A 11 -7.984 -2.730 4.439 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.640 -0.602 6.140 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.772 -1.690 5.076 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.884 0.307 4.202 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.996 1.517 3.183 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.829 1.400 4.951 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.865 0.342 3.894 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.147 -0.256 1.915 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.063 -1.502 2.577 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.826 -1.670 2.757 1.00 0.00 H new ATOM 181 N ALA A 12 -7.576 -4.527 6.052 1.00 0.00 N ATOM 182 CA ALA A 12 -7.142 -5.645 6.868 1.00 0.00 C ATOM 183 C ALA A 12 -6.552 -6.721 5.974 1.00 0.00 C ATOM 184 O ALA A 12 -6.988 -6.898 4.835 1.00 0.00 O ATOM 185 CB ALA A 12 -8.303 -6.198 7.682 1.00 0.00 C ATOM 0 H ALA A 12 -8.031 -4.801 5.181 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.379 -5.303 7.567 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.957 -7.036 8.287 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.695 -5.417 8.334 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -9.090 -6.538 7.009 1.00 0.00 H new ATOM 191 N CYS A 13 -5.548 -7.416 6.474 1.00 0.00 N ATOM 192 CA CYS A 13 -4.897 -8.459 5.703 1.00 0.00 C ATOM 193 C CYS A 13 -5.763 -9.714 5.658 1.00 0.00 C ATOM 194 O CYS A 13 -6.225 -10.191 6.691 1.00 0.00 O ATOM 195 CB CYS A 13 -3.529 -8.776 6.300 1.00 0.00 C ATOM 196 SG CYS A 13 -3.549 -9.037 8.086 1.00 0.00 S ATOM 0 H CYS A 13 -5.166 -7.278 7.409 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.760 -8.103 4.682 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.132 -9.669 5.817 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.846 -7.958 6.070 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.347 -8.894 8.559 1.00 0.00 H new ATOM 202 N PRO A 14 -5.990 -10.266 4.457 1.00 0.00 N ATOM 203 CA PRO A 14 -6.846 -11.445 4.266 1.00 0.00 C ATOM 204 C PRO A 14 -6.387 -12.649 5.088 1.00 0.00 C ATOM 205 O PRO A 14 -7.201 -13.456 5.530 1.00 0.00 O ATOM 206 CB PRO A 14 -6.721 -11.748 2.770 1.00 0.00 C ATOM 207 CG PRO A 14 -6.287 -10.465 2.151 1.00 0.00 C ATOM 208 CD PRO A 14 -5.440 -9.774 3.182 1.00 0.00 C ATOM 0 HA PRO A 14 -7.867 -11.251 4.593 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.995 -12.540 2.587 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -7.671 -12.085 2.355 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.721 -10.645 1.237 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.147 -9.853 1.878 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.386 -10.029 3.073 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.515 -8.689 3.103 1.00 0.00 H new ATOM 216 N LYS A 15 -5.082 -12.759 5.298 1.00 0.00 N ATOM 217 CA LYS A 15 -4.516 -13.900 6.012 1.00 0.00 C ATOM 218 C LYS A 15 -4.723 -13.782 7.519 1.00 0.00 C ATOM 219 O LYS A 15 -5.404 -14.603 8.131 1.00 0.00 O ATOM 220 CB LYS A 15 -3.018 -14.033 5.720 1.00 0.00 C ATOM 221 CG LYS A 15 -2.692 -14.355 4.271 1.00 0.00 C ATOM 222 CD LYS A 15 -1.211 -14.650 4.087 1.00 0.00 C ATOM 223 CE LYS A 15 -0.772 -15.851 4.916 1.00 0.00 C ATOM 224 NZ LYS A 15 0.627 -16.257 4.626 1.00 0.00 N ATOM 0 H LYS A 15 -4.394 -12.074 4.985 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.039 -14.788 5.657 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.522 -13.102 5.994 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.603 -14.815 6.356 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.279 -15.215 3.947 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.979 -13.516 3.637 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.005 -14.839 3.033 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.627 -13.776 4.374 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.866 -15.612 5.975 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.440 -16.690 4.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.879 -17.077 5.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.714 -16.511 3.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.269 -15.467 4.840 1.00 0.00 H new ATOM 238 N ASP A 16 -4.146 -12.745 8.103 1.00 0.00 N ATOM 239 CA ASP A 16 -4.075 -12.614 9.555 1.00 0.00 C ATOM 240 C ASP A 16 -5.305 -11.903 10.119 1.00 0.00 C ATOM 241 O ASP A 16 -5.642 -12.073 11.292 1.00 0.00 O ATOM 242 CB ASP A 16 -2.796 -11.855 9.921 1.00 0.00 C ATOM 243 CG ASP A 16 -2.639 -11.613 11.406 1.00 0.00 C ATOM 244 OD1 ASP A 16 -2.291 -12.566 12.136 1.00 0.00 O ATOM 245 OD2 ASP A 16 -2.823 -10.462 11.841 1.00 0.00 O ATOM 0 H ASP A 16 -3.716 -11.974 7.592 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.054 -13.610 9.997 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.934 -12.417 9.560 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.792 -10.896 9.403 1.00 0.00 H new ATOM 250 N LYS A 17 -5.986 -11.136 9.264 1.00 0.00 N ATOM 251 CA LYS A 17 -7.139 -10.323 9.670 1.00 0.00 C ATOM 252 C LYS A 17 -6.707 -9.187 10.593 1.00 0.00 C ATOM 253 O LYS A 17 -7.523 -8.604 11.313 1.00 0.00 O ATOM 254 CB LYS A 17 -8.230 -11.177 10.333 1.00 0.00 C ATOM 255 CG LYS A 17 -9.323 -11.631 9.369 1.00 0.00 C ATOM 256 CD LYS A 17 -8.811 -12.621 8.333 1.00 0.00 C ATOM 257 CE LYS A 17 -8.538 -13.986 8.944 1.00 0.00 C ATOM 258 NZ LYS A 17 -8.155 -14.985 7.910 1.00 0.00 N ATOM 0 H LYS A 17 -5.756 -11.060 8.273 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.565 -9.888 8.766 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.768 -12.055 10.784 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.685 -10.605 11.142 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.135 -12.089 9.934 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.739 -10.761 8.861 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -9.544 -12.721 7.532 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.897 -12.235 7.882 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.740 -13.902 9.682 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.426 -14.332 9.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.631 -15.889 8.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.442 -14.641 6.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.125 -15.125 7.927 1.00 0.00 H new ATOM 272 N GLY A 18 -5.424 -8.858 10.544 1.00 0.00 N ATOM 273 CA GLY A 18 -4.909 -7.760 11.329 1.00 0.00 C ATOM 274 C GLY A 18 -4.875 -6.470 10.535 1.00 0.00 C ATOM 275 O GLY A 18 -4.951 -6.504 9.301 1.00 0.00 O ATOM 0 H GLY A 18 -4.729 -9.336 9.971 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.528 -7.625 12.216 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.904 -8.001 11.675 1.00 0.00 H new ATOM 279 N PRO A 19 -4.759 -5.320 11.215 1.00 0.00 N ATOM 280 CA PRO A 19 -4.759 -4.003 10.566 1.00 0.00 C ATOM 281 C PRO A 19 -3.549 -3.800 9.659 1.00 0.00 C ATOM 282 O PRO A 19 -2.421 -4.158 10.009 1.00 0.00 O ATOM 283 CB PRO A 19 -4.718 -3.015 11.742 1.00 0.00 C ATOM 284 CG PRO A 19 -4.159 -3.794 12.880 1.00 0.00 C ATOM 285 CD PRO A 19 -4.610 -5.213 12.676 1.00 0.00 C ATOM 0 HA PRO A 19 -5.626 -3.875 9.918 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.094 -2.152 11.511 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.713 -2.636 11.974 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.071 -3.730 12.899 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.518 -3.404 13.833 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.879 -5.925 13.058 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.550 -5.413 13.191 1.00 0.00 H new ATOM 293 N LEU A 20 -3.789 -3.227 8.489 1.00 0.00 N ATOM 294 CA LEU A 20 -2.720 -2.955 7.546 1.00 0.00 C ATOM 295 C LEU A 20 -2.127 -1.579 7.786 1.00 0.00 C ATOM 296 O LEU A 20 -2.853 -0.601 7.980 1.00 0.00 O ATOM 297 CB LEU A 20 -3.229 -3.052 6.110 1.00 0.00 C ATOM 298 CG LEU A 20 -3.580 -4.461 5.645 1.00 0.00 C ATOM 299 CD1 LEU A 20 -4.192 -4.425 4.258 1.00 0.00 C ATOM 300 CD2 LEU A 20 -2.346 -5.346 5.659 1.00 0.00 C ATOM 0 H LEU A 20 -4.716 -2.942 8.172 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.943 -3.705 7.698 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.113 -2.422 6.010 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.470 -2.644 5.443 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.313 -4.880 6.334 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.436 -5.439 3.942 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.100 -3.822 4.276 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.480 -3.988 3.558 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.613 -6.348 5.325 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.592 -4.930 4.991 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.946 -5.396 6.672 1.00 0.00 H new ATOM 312 N ARG A 21 -0.807 -1.512 7.781 1.00 0.00 N ATOM 313 CA ARG A 21 -0.111 -0.252 7.914 1.00 0.00 C ATOM 314 C ARG A 21 0.003 0.404 6.549 1.00 0.00 C ATOM 315 O ARG A 21 0.431 -0.227 5.579 1.00 0.00 O ATOM 316 CB ARG A 21 1.271 -0.458 8.534 1.00 0.00 C ATOM 317 CG ARG A 21 1.214 -1.019 9.947 1.00 0.00 C ATOM 318 CD ARG A 21 2.603 -1.240 10.528 1.00 0.00 C ATOM 319 NE ARG A 21 3.366 0.000 10.602 1.00 0.00 N ATOM 320 CZ ARG A 21 4.368 0.213 11.447 1.00 0.00 C ATOM 321 NH1 ARG A 21 4.735 -0.730 12.312 1.00 0.00 N ATOM 322 NH2 ARG A 21 5.014 1.368 11.412 1.00 0.00 N ATOM 0 H ARG A 21 -0.196 -2.323 7.685 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.677 0.401 8.579 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.848 -1.135 7.904 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.802 0.494 8.549 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.658 -0.334 10.587 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.669 -1.963 9.941 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.515 -1.672 11.525 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.142 -1.962 9.915 1.00 0.00 H new ATOM 0 HE ARG A 21 3.114 0.754 9.963 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.245 -1.625 12.329 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.506 -0.558 12.957 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.741 2.085 10.740 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.785 1.541 12.057 1.00 0.00 H new ATOM 336 N TYR A 22 -0.397 1.657 6.482 1.00 0.00 N ATOM 337 CA TYR A 22 -0.477 2.367 5.219 1.00 0.00 C ATOM 338 C TYR A 22 0.796 3.165 4.979 1.00 0.00 C ATOM 339 O TYR A 22 1.139 4.050 5.763 1.00 0.00 O ATOM 340 CB TYR A 22 -1.694 3.294 5.235 1.00 0.00 C ATOM 341 CG TYR A 22 -2.087 3.851 3.882 1.00 0.00 C ATOM 342 CD1 TYR A 22 -2.993 3.177 3.075 1.00 0.00 C ATOM 343 CD2 TYR A 22 -1.570 5.054 3.421 1.00 0.00 C ATOM 344 CE1 TYR A 22 -3.373 3.684 1.848 1.00 0.00 C ATOM 345 CE2 TYR A 22 -1.943 5.566 2.192 1.00 0.00 C ATOM 346 CZ TYR A 22 -2.844 4.879 1.410 1.00 0.00 C ATOM 347 OH TYR A 22 -3.224 5.390 0.190 1.00 0.00 O ATOM 0 H TYR A 22 -0.674 2.210 7.293 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.585 1.647 4.407 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.543 2.749 5.648 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.491 4.126 5.909 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.408 2.239 3.413 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.865 5.599 4.032 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.081 3.147 1.235 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.529 6.502 1.847 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.760 6.239 0.032 1.00 0.00 H new ATOM 357 N LEU A 23 1.508 2.831 3.913 1.00 0.00 N ATOM 358 CA LEU A 23 2.695 3.577 3.526 1.00 0.00 C ATOM 359 C LEU A 23 2.394 4.440 2.311 1.00 0.00 C ATOM 360 O LEU A 23 2.392 3.954 1.177 1.00 0.00 O ATOM 361 CB LEU A 23 3.873 2.637 3.225 1.00 0.00 C ATOM 362 CG LEU A 23 4.530 1.965 4.441 1.00 0.00 C ATOM 363 CD1 LEU A 23 4.889 2.999 5.497 1.00 0.00 C ATOM 364 CD2 LEU A 23 3.638 0.880 5.028 1.00 0.00 C ATOM 0 H LEU A 23 1.284 2.047 3.300 1.00 0.00 H new ATOM 0 HA LEU A 23 2.979 4.216 4.362 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.525 1.857 2.548 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.637 3.204 2.692 1.00 0.00 H new ATOM 0 HG LEU A 23 5.448 1.487 4.100 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.353 2.503 6.349 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.586 3.723 5.075 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.986 3.514 5.824 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.134 0.426 5.886 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.692 1.319 5.346 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.448 0.117 4.273 1.00 0.00 H new ATOM 376 N GLU A 24 2.127 5.716 2.554 1.00 0.00 N ATOM 377 CA GLU A 24 1.782 6.652 1.492 1.00 0.00 C ATOM 378 C GLU A 24 2.935 6.812 0.504 1.00 0.00 C ATOM 379 O GLU A 24 2.718 6.887 -0.706 1.00 0.00 O ATOM 380 CB GLU A 24 1.423 8.024 2.073 1.00 0.00 C ATOM 381 CG GLU A 24 0.348 7.990 3.152 1.00 0.00 C ATOM 382 CD GLU A 24 0.911 7.875 4.558 1.00 0.00 C ATOM 383 OE1 GLU A 24 1.718 6.960 4.811 1.00 0.00 O ATOM 384 OE2 GLU A 24 0.532 8.695 5.421 1.00 0.00 O ATOM 0 H GLU A 24 2.143 6.130 3.486 1.00 0.00 H new ATOM 0 HA GLU A 24 0.918 6.244 0.967 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.324 8.476 2.489 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.087 8.671 1.263 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.255 8.895 3.083 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.318 7.148 2.965 1.00 0.00 H new ATOM 391 N SER A 25 4.153 6.828 1.036 1.00 0.00 N ATOM 392 CA SER A 25 5.358 7.109 0.259 1.00 0.00 C ATOM 393 C SER A 25 5.478 6.241 -0.999 1.00 0.00 C ATOM 394 O SER A 25 5.908 6.723 -2.052 1.00 0.00 O ATOM 395 CB SER A 25 6.581 6.906 1.150 1.00 0.00 C ATOM 396 OG SER A 25 6.394 7.543 2.403 1.00 0.00 O ATOM 0 H SER A 25 4.334 6.646 2.023 1.00 0.00 H new ATOM 0 HA SER A 25 5.295 8.142 -0.083 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.756 5.841 1.300 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.467 7.309 0.659 1.00 0.00 H new ATOM 0 HG SER A 25 7.186 7.402 2.963 1.00 0.00 H new ATOM 402 N GLU A 26 5.095 4.971 -0.899 1.00 0.00 N ATOM 403 CA GLU A 26 5.284 4.043 -2.007 1.00 0.00 C ATOM 404 C GLU A 26 4.010 3.236 -2.280 1.00 0.00 C ATOM 405 O GLU A 26 4.027 2.265 -3.037 1.00 0.00 O ATOM 406 CB GLU A 26 6.467 3.121 -1.695 1.00 0.00 C ATOM 407 CG GLU A 26 7.059 2.443 -2.918 1.00 0.00 C ATOM 408 CD GLU A 26 8.372 1.755 -2.619 1.00 0.00 C ATOM 409 OE1 GLU A 26 9.398 2.458 -2.501 1.00 0.00 O ATOM 410 OE2 GLU A 26 8.390 0.512 -2.511 1.00 0.00 O ATOM 0 H GLU A 26 4.657 4.566 -0.072 1.00 0.00 H new ATOM 0 HA GLU A 26 5.501 4.610 -2.912 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.246 3.701 -1.201 1.00 0.00 H new ATOM 0 HB3 GLU A 26 6.143 2.356 -0.989 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.349 1.712 -3.304 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.211 3.184 -3.703 1.00 0.00 H new ATOM 417 N GLN A 27 2.905 3.658 -1.660 1.00 0.00 N ATOM 418 CA GLN A 27 1.600 3.013 -1.849 1.00 0.00 C ATOM 419 C GLN A 27 1.661 1.524 -1.499 1.00 0.00 C ATOM 420 O GLN A 27 1.442 0.660 -2.352 1.00 0.00 O ATOM 421 CB GLN A 27 1.106 3.200 -3.289 1.00 0.00 C ATOM 422 CG GLN A 27 0.913 4.654 -3.695 1.00 0.00 C ATOM 423 CD GLN A 27 -0.156 5.358 -2.876 1.00 0.00 C ATOM 424 OE1 GLN A 27 -1.338 5.329 -3.221 1.00 0.00 O ATOM 425 NE2 GLN A 27 0.252 6.025 -1.809 1.00 0.00 N ATOM 0 H GLN A 27 2.887 4.450 -1.017 1.00 0.00 H new ATOM 0 HA GLN A 27 0.893 3.492 -1.172 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.819 2.735 -3.970 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.160 2.672 -3.409 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.858 5.186 -3.584 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.644 4.699 -4.750 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.240 6.026 -1.555 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.421 6.539 -1.240 1.00 0.00 H new ATOM 434 N LEU A 28 1.962 1.228 -0.242 1.00 0.00 N ATOM 435 CA LEU A 28 2.082 -0.150 0.206 1.00 0.00 C ATOM 436 C LEU A 28 1.271 -0.385 1.470 1.00 0.00 C ATOM 437 O LEU A 28 1.109 0.520 2.291 1.00 0.00 O ATOM 438 CB LEU A 28 3.548 -0.503 0.468 1.00 0.00 C ATOM 439 CG LEU A 28 4.443 -0.562 -0.772 1.00 0.00 C ATOM 440 CD1 LEU A 28 5.887 -0.811 -0.368 1.00 0.00 C ATOM 441 CD2 LEU A 28 3.960 -1.650 -1.723 1.00 0.00 C ATOM 0 H LEU A 28 2.127 1.925 0.485 1.00 0.00 H new ATOM 0 HA LEU A 28 1.693 -0.791 -0.585 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.962 0.231 1.159 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.587 -1.470 0.969 1.00 0.00 H new ATOM 0 HG LEU A 28 4.388 0.397 -1.288 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.513 -0.851 -1.260 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.228 -0.003 0.279 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.957 -1.758 0.167 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.606 -1.680 -2.600 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.990 -2.615 -1.217 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.937 -1.435 -2.033 1.00 0.00 H new ATOM 453 N LEU A 29 0.754 -1.598 1.609 1.00 0.00 N ATOM 454 CA LEU A 29 0.048 -2.007 2.815 1.00 0.00 C ATOM 455 C LEU A 29 0.775 -3.173 3.469 1.00 0.00 C ATOM 456 O LEU A 29 0.793 -4.279 2.936 1.00 0.00 O ATOM 457 CB LEU A 29 -1.391 -2.404 2.480 1.00 0.00 C ATOM 458 CG LEU A 29 -2.261 -1.268 1.943 1.00 0.00 C ATOM 459 CD1 LEU A 29 -3.625 -1.790 1.524 1.00 0.00 C ATOM 460 CD2 LEU A 29 -2.410 -0.178 2.990 1.00 0.00 C ATOM 0 H LEU A 29 0.812 -2.322 0.893 1.00 0.00 H new ATOM 0 HA LEU A 29 0.023 -1.168 3.510 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -1.369 -3.206 1.742 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.860 -2.809 3.377 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.772 -0.845 1.066 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.229 -0.966 1.145 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.503 -2.540 0.743 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.123 -2.239 2.384 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.032 0.625 2.594 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.878 -0.593 3.883 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.427 0.217 3.246 1.00 0.00 H new ATOM 472 N VAL A 30 1.376 -2.921 4.618 1.00 0.00 N ATOM 473 CA VAL A 30 2.196 -3.930 5.280 1.00 0.00 C ATOM 474 C VAL A 30 1.628 -4.279 6.650 1.00 0.00 C ATOM 475 O VAL A 30 1.254 -3.394 7.416 1.00 0.00 O ATOM 476 CB VAL A 30 3.654 -3.440 5.452 1.00 0.00 C ATOM 477 CG1 VAL A 30 4.536 -4.545 6.016 1.00 0.00 C ATOM 478 CG2 VAL A 30 4.215 -2.922 4.133 1.00 0.00 C ATOM 0 H VAL A 30 1.315 -2.032 5.113 1.00 0.00 H new ATOM 0 HA VAL A 30 2.188 -4.817 4.646 1.00 0.00 H new ATOM 0 HB VAL A 30 3.648 -2.615 6.164 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.555 -4.176 6.127 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.154 -4.855 6.989 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.531 -5.397 5.336 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.241 -2.584 4.282 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.200 -3.722 3.392 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.606 -2.090 3.780 1.00 0.00 H new ATOM 488 N ASN A 31 1.546 -5.565 6.954 1.00 0.00 N ATOM 489 CA ASN A 31 1.136 -5.992 8.286 1.00 0.00 C ATOM 490 C ASN A 31 2.345 -6.480 9.068 1.00 0.00 C ATOM 491 O ASN A 31 3.069 -7.376 8.622 1.00 0.00 O ATOM 492 CB ASN A 31 0.059 -7.083 8.235 1.00 0.00 C ATOM 493 CG ASN A 31 -0.353 -7.545 9.628 1.00 0.00 C ATOM 494 OD1 ASN A 31 -0.884 -8.752 9.721 1.00 0.00 O flip ATOM 495 ND2 ASN A 31 -0.207 -6.816 10.607 1.00 0.00 N flip ATOM 0 H ASN A 31 1.755 -6.325 6.306 1.00 0.00 H new ATOM 0 HA ASN A 31 0.699 -5.130 8.791 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -0.815 -6.705 7.705 1.00 0.00 H new ATOM 0 HB3 ASN A 31 0.432 -7.935 7.666 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.207 -5.890 10.496 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -0.500 -7.137 11.530 1.00 0.00 H new ATOM 502 N GLU A 32 2.542 -5.887 10.237 1.00 0.00 N ATOM 503 CA GLU A 32 3.694 -6.171 11.084 1.00 0.00 C ATOM 504 C GLU A 32 3.775 -7.653 11.430 1.00 0.00 C ATOM 505 O GLU A 32 4.844 -8.258 11.366 1.00 0.00 O ATOM 506 CB GLU A 32 3.595 -5.348 12.369 1.00 0.00 C ATOM 507 CG GLU A 32 4.810 -5.463 13.276 1.00 0.00 C ATOM 508 CD GLU A 32 4.561 -4.873 14.647 1.00 0.00 C ATOM 509 OE1 GLU A 32 4.380 -3.643 14.748 1.00 0.00 O ATOM 510 OE2 GLU A 32 4.541 -5.641 15.630 1.00 0.00 O ATOM 0 H GLU A 32 1.905 -5.192 10.627 1.00 0.00 H new ATOM 0 HA GLU A 32 4.597 -5.901 10.536 1.00 0.00 H new ATOM 0 HB2 GLU A 32 3.449 -4.300 12.106 1.00 0.00 H new ATOM 0 HB3 GLU A 32 2.711 -5.664 12.923 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.086 -6.513 13.379 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.656 -4.955 12.813 1.00 0.00 H new ATOM 517 N ARG A 33 2.634 -8.240 11.762 1.00 0.00 N ATOM 518 CA ARG A 33 2.592 -9.619 12.231 1.00 0.00 C ATOM 519 C ARG A 33 2.474 -10.613 11.076 1.00 0.00 C ATOM 520 O ARG A 33 2.139 -11.780 11.279 1.00 0.00 O ATOM 521 CB ARG A 33 1.446 -9.788 13.230 1.00 0.00 C ATOM 522 CG ARG A 33 1.736 -9.129 14.573 1.00 0.00 C ATOM 523 CD ARG A 33 0.546 -9.182 15.517 1.00 0.00 C ATOM 524 NE ARG A 33 -0.529 -8.292 15.092 1.00 0.00 N ATOM 525 CZ ARG A 33 -0.710 -7.060 15.558 1.00 0.00 C ATOM 526 NH1 ARG A 33 0.139 -6.540 16.437 1.00 0.00 N ATOM 527 NH2 ARG A 33 -1.740 -6.341 15.136 1.00 0.00 N ATOM 0 H ARG A 33 1.723 -7.783 11.715 1.00 0.00 H new ATOM 0 HA ARG A 33 3.535 -9.838 12.733 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.536 -9.360 12.809 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.257 -10.850 13.384 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.588 -9.623 15.040 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.020 -8.089 14.410 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.171 -10.204 15.570 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.868 -8.908 16.522 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.185 -8.638 14.391 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.937 -7.087 16.760 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.007 -5.594 16.789 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.391 -6.733 14.456 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.882 -5.396 15.491 1.00 0.00 H new ATOM 541 N LEU A 34 2.737 -10.144 9.863 1.00 0.00 N ATOM 542 CA LEU A 34 2.824 -11.024 8.702 1.00 0.00 C ATOM 543 C LEU A 34 4.163 -10.873 7.994 1.00 0.00 C ATOM 544 O LEU A 34 4.662 -11.830 7.402 1.00 0.00 O ATOM 545 CB LEU A 34 1.695 -10.744 7.707 1.00 0.00 C ATOM 546 CG LEU A 34 0.322 -11.267 8.114 1.00 0.00 C ATOM 547 CD1 LEU A 34 -0.703 -10.948 7.036 1.00 0.00 C ATOM 548 CD2 LEU A 34 0.377 -12.767 8.365 1.00 0.00 C ATOM 0 H LEU A 34 2.894 -9.158 9.656 1.00 0.00 H new ATOM 0 HA LEU A 34 2.729 -12.045 9.071 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.625 -9.667 7.556 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.963 -11.184 6.746 1.00 0.00 H new ATOM 0 HG LEU A 34 0.022 -10.773 9.038 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.679 -11.327 7.339 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.760 -9.869 6.896 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.405 -11.420 6.100 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.611 -13.124 8.655 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.695 -13.277 7.455 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.087 -12.976 9.165 1.00 0.00 H new ATOM 560 N ASN A 35 4.733 -9.668 8.061 1.00 0.00 N ATOM 561 CA ASN A 35 5.955 -9.334 7.323 1.00 0.00 C ATOM 562 C ASN A 35 5.682 -9.381 5.824 1.00 0.00 C ATOM 563 O ASN A 35 6.583 -9.603 5.013 1.00 0.00 O ATOM 564 CB ASN A 35 7.113 -10.279 7.682 1.00 0.00 C ATOM 565 CG ASN A 35 7.572 -10.143 9.124 1.00 0.00 C ATOM 566 OD1 ASN A 35 7.488 -8.941 9.669 1.00 0.00 O flip ATOM 567 ND2 ASN A 35 8.018 -11.113 9.738 1.00 0.00 N flip ATOM 0 H ASN A 35 4.365 -8.901 8.623 1.00 0.00 H new ATOM 0 HA ASN A 35 6.254 -8.325 7.608 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.803 -11.308 7.502 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.955 -10.079 7.019 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.067 -12.025 9.284 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.338 -11.004 10.700 1.00 0.00 H new ATOM 574 N LEU A 36 4.425 -9.147 5.470 1.00 0.00 N ATOM 575 CA LEU A 36 3.994 -9.185 4.084 1.00 0.00 C ATOM 576 C LEU A 36 3.468 -7.826 3.660 1.00 0.00 C ATOM 577 O LEU A 36 2.879 -7.102 4.468 1.00 0.00 O ATOM 578 CB LEU A 36 2.895 -10.232 3.887 1.00 0.00 C ATOM 579 CG LEU A 36 3.271 -11.667 4.257 1.00 0.00 C ATOM 580 CD1 LEU A 36 2.070 -12.583 4.088 1.00 0.00 C ATOM 581 CD2 LEU A 36 4.438 -12.154 3.407 1.00 0.00 C ATOM 0 H LEU A 36 3.682 -8.927 6.133 1.00 0.00 H new ATOM 0 HA LEU A 36 4.855 -9.451 3.471 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.029 -9.939 4.480 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.586 -10.215 2.842 1.00 0.00 H new ATOM 0 HG LEU A 36 3.581 -11.686 5.302 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.350 -13.602 4.354 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.262 -12.247 4.738 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.736 -12.558 3.051 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.690 -13.177 3.686 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.159 -12.124 2.354 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.302 -11.510 3.572 1.00 0.00 H new ATOM 593 N ALA A 37 3.673 -7.492 2.398 1.00 0.00 N ATOM 594 CA ALA A 37 3.214 -6.229 1.857 1.00 0.00 C ATOM 595 C ALA A 37 2.286 -6.453 0.674 1.00 0.00 C ATOM 596 O ALA A 37 2.525 -7.328 -0.164 1.00 0.00 O ATOM 597 CB ALA A 37 4.397 -5.372 1.438 1.00 0.00 C ATOM 0 H ALA A 37 4.159 -8.085 1.725 1.00 0.00 H new ATOM 0 HA ALA A 37 2.659 -5.707 2.637 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.036 -4.426 1.034 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.031 -5.178 2.304 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.974 -5.896 0.676 1.00 0.00 H new ATOM 603 N TYR A 38 1.215 -5.678 0.627 1.00 0.00 N ATOM 604 CA TYR A 38 0.289 -5.701 -0.494 1.00 0.00 C ATOM 605 C TYR A 38 0.429 -4.407 -1.283 1.00 0.00 C ATOM 606 O TYR A 38 0.610 -3.335 -0.701 1.00 0.00 O ATOM 607 CB TYR A 38 -1.153 -5.871 -0.004 1.00 0.00 C ATOM 608 CG TYR A 38 -1.354 -7.081 0.883 1.00 0.00 C ATOM 609 CD1 TYR A 38 -1.381 -8.364 0.349 1.00 0.00 C ATOM 610 CD2 TYR A 38 -1.507 -6.939 2.258 1.00 0.00 C ATOM 611 CE1 TYR A 38 -1.557 -9.471 1.161 1.00 0.00 C ATOM 612 CE2 TYR A 38 -1.681 -8.041 3.074 1.00 0.00 C ATOM 613 CZ TYR A 38 -1.705 -9.303 2.523 1.00 0.00 C ATOM 614 OH TYR A 38 -1.879 -10.406 3.337 1.00 0.00 O ATOM 0 H TYR A 38 0.963 -5.017 1.362 1.00 0.00 H new ATOM 0 HA TYR A 38 0.527 -6.549 -1.136 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.449 -4.976 0.544 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.814 -5.950 -0.867 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -1.263 -8.499 -0.716 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -1.490 -5.952 2.695 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.578 -10.461 0.731 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.798 -7.913 4.140 1.00 0.00 H new ATOM 0 HH TYR A 38 -1.504 -10.221 4.223 1.00 0.00 H new ATOM 624 N ARG A 39 0.348 -4.504 -2.599 1.00 0.00 N ATOM 625 CA ARG A 39 0.568 -3.354 -3.459 1.00 0.00 C ATOM 626 C ARG A 39 -0.732 -2.609 -3.742 1.00 0.00 C ATOM 627 O ARG A 39 -1.802 -3.211 -3.859 1.00 0.00 O ATOM 628 CB ARG A 39 1.225 -3.785 -4.774 1.00 0.00 C ATOM 629 CG ARG A 39 0.454 -4.856 -5.533 1.00 0.00 C ATOM 630 CD ARG A 39 1.124 -5.184 -6.856 1.00 0.00 C ATOM 631 NE ARG A 39 0.455 -6.270 -7.568 1.00 0.00 N ATOM 632 CZ ARG A 39 0.803 -6.688 -8.781 1.00 0.00 C ATOM 633 NH1 ARG A 39 1.814 -6.106 -9.422 1.00 0.00 N ATOM 634 NH2 ARG A 39 0.146 -7.696 -9.345 1.00 0.00 N ATOM 0 H ARG A 39 0.131 -5.368 -3.096 1.00 0.00 H new ATOM 0 HA ARG A 39 1.238 -2.674 -2.933 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.337 -2.911 -5.415 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.228 -4.156 -4.562 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.385 -5.758 -4.924 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.565 -4.514 -5.714 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.134 -4.294 -7.485 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.163 -5.458 -6.675 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.326 -6.736 -7.107 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.322 -5.339 -8.982 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.080 -6.427 -10.353 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.622 -8.146 -8.847 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.410 -8.020 -10.276 1.00 0.00 H new ATOM 648 N ILE A 40 -0.627 -1.291 -3.831 1.00 0.00 N ATOM 649 CA ILE A 40 -1.757 -0.451 -4.193 1.00 0.00 C ATOM 650 C ILE A 40 -1.552 0.075 -5.608 1.00 0.00 C ATOM 651 O ILE A 40 -0.650 0.877 -5.851 1.00 0.00 O ATOM 652 CB ILE A 40 -1.908 0.739 -3.221 1.00 0.00 C ATOM 653 CG1 ILE A 40 -2.071 0.239 -1.782 1.00 0.00 C ATOM 654 CG2 ILE A 40 -3.089 1.610 -3.619 1.00 0.00 C ATOM 655 CD1 ILE A 40 -2.136 1.349 -0.754 1.00 0.00 C ATOM 0 H ILE A 40 0.237 -0.778 -3.656 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.665 -1.051 -4.137 1.00 0.00 H new ATOM 0 HB ILE A 40 -1.003 1.343 -3.276 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -2.980 -0.359 -1.716 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -1.237 -0.420 -1.539 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -3.178 2.443 -2.922 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -2.934 1.996 -4.627 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.003 1.017 -3.595 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -2.252 0.918 0.240 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.217 1.934 -0.791 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -2.986 1.996 -0.970 1.00 0.00 H new ATOM 667 N ASP A 41 -2.385 -0.373 -6.534 1.00 0.00 N ATOM 668 CA ASP A 41 -2.201 -0.036 -7.941 1.00 0.00 C ATOM 669 C ASP A 41 -3.040 1.176 -8.323 1.00 0.00 C ATOM 670 O ASP A 41 -4.266 1.097 -8.388 1.00 0.00 O ATOM 671 CB ASP A 41 -2.558 -1.228 -8.835 1.00 0.00 C ATOM 672 CG ASP A 41 -2.131 -1.016 -10.275 1.00 0.00 C ATOM 673 OD1 ASP A 41 -2.908 -0.439 -11.062 1.00 0.00 O ATOM 674 OD2 ASP A 41 -0.996 -1.418 -10.626 1.00 0.00 O ATOM 0 H ASP A 41 -3.191 -0.967 -6.341 1.00 0.00 H new ATOM 0 HA ASP A 41 -1.150 0.210 -8.092 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -2.081 -2.127 -8.445 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.634 -1.397 -8.799 1.00 0.00 H new ATOM 679 N ASP A 42 -2.363 2.307 -8.518 1.00 0.00 N ATOM 680 CA ASP A 42 -2.992 3.547 -8.987 1.00 0.00 C ATOM 681 C ASP A 42 -4.046 4.060 -7.999 1.00 0.00 C ATOM 682 O ASP A 42 -4.898 4.879 -8.344 1.00 0.00 O ATOM 683 CB ASP A 42 -3.606 3.349 -10.383 1.00 0.00 C ATOM 684 CG ASP A 42 -3.985 4.662 -11.046 1.00 0.00 C ATOM 685 OD1 ASP A 42 -3.110 5.550 -11.154 1.00 0.00 O ATOM 686 OD2 ASP A 42 -5.157 4.816 -11.456 1.00 0.00 O ATOM 0 H ASP A 42 -1.360 2.392 -8.355 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.212 4.305 -9.054 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -2.895 2.818 -11.016 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.492 2.719 -10.300 1.00 0.00 H new ATOM 691 N GLY A 43 -3.966 3.605 -6.760 1.00 0.00 N ATOM 692 CA GLY A 43 -4.912 4.046 -5.754 1.00 0.00 C ATOM 693 C GLY A 43 -5.904 2.963 -5.386 1.00 0.00 C ATOM 694 O GLY A 43 -6.749 3.155 -4.508 1.00 0.00 O ATOM 0 H GLY A 43 -3.266 2.940 -6.431 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -4.371 4.359 -4.861 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -5.450 4.919 -6.122 1.00 0.00 H new ATOM 698 N ILE A 44 -5.799 1.819 -6.052 1.00 0.00 N ATOM 699 CA ILE A 44 -6.659 0.681 -5.763 1.00 0.00 C ATOM 700 C ILE A 44 -5.858 -0.398 -5.043 1.00 0.00 C ATOM 701 O ILE A 44 -4.994 -1.047 -5.637 1.00 0.00 O ATOM 702 CB ILE A 44 -7.292 0.072 -7.045 1.00 0.00 C ATOM 703 CG1 ILE A 44 -8.212 1.081 -7.749 1.00 0.00 C ATOM 704 CG2 ILE A 44 -8.069 -1.197 -6.715 1.00 0.00 C ATOM 705 CD1 ILE A 44 -7.486 2.094 -8.604 1.00 0.00 C ATOM 0 H ILE A 44 -5.123 1.656 -6.799 1.00 0.00 H new ATOM 0 HA ILE A 44 -7.470 1.045 -5.132 1.00 0.00 H new ATOM 0 HB ILE A 44 -6.476 -0.179 -7.723 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -8.919 0.536 -8.374 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -8.795 1.610 -6.995 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -8.503 -1.605 -7.628 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -7.396 -1.931 -6.273 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -8.865 -0.963 -6.008 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -8.209 2.767 -9.064 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -6.799 2.669 -7.983 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -6.925 1.577 -9.383 1.00 0.00 H new ATOM 717 N PRO A 45 -6.108 -0.577 -3.740 1.00 0.00 N ATOM 718 CA PRO A 45 -5.433 -1.588 -2.930 1.00 0.00 C ATOM 719 C PRO A 45 -5.951 -2.991 -3.227 1.00 0.00 C ATOM 720 O PRO A 45 -7.108 -3.309 -2.939 1.00 0.00 O ATOM 721 CB PRO A 45 -5.770 -1.191 -1.483 1.00 0.00 C ATOM 722 CG PRO A 45 -6.468 0.128 -1.568 1.00 0.00 C ATOM 723 CD PRO A 45 -7.065 0.196 -2.943 1.00 0.00 C ATOM 0 HA PRO A 45 -4.362 -1.620 -3.131 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -6.407 -1.939 -1.012 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -4.866 -1.116 -0.879 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -7.241 0.210 -0.803 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -5.770 0.949 -1.405 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -8.064 -0.239 -2.974 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -7.153 1.223 -3.297 1.00 0.00 H new ATOM 731 N VAL A 46 -5.104 -3.820 -3.814 1.00 0.00 N ATOM 732 CA VAL A 46 -5.480 -5.188 -4.132 1.00 0.00 C ATOM 733 C VAL A 46 -5.139 -6.104 -2.964 1.00 0.00 C ATOM 734 O VAL A 46 -3.995 -6.532 -2.804 1.00 0.00 O ATOM 735 CB VAL A 46 -4.774 -5.694 -5.411 1.00 0.00 C ATOM 736 CG1 VAL A 46 -5.275 -7.077 -5.793 1.00 0.00 C ATOM 737 CG2 VAL A 46 -4.973 -4.716 -6.561 1.00 0.00 C ATOM 0 H VAL A 46 -4.152 -3.570 -4.080 1.00 0.00 H new ATOM 0 HA VAL A 46 -6.555 -5.202 -4.313 1.00 0.00 H new ATOM 0 HB VAL A 46 -3.706 -5.763 -5.202 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.764 -7.413 -6.696 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.072 -7.775 -4.981 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -6.349 -7.037 -5.977 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -4.468 -5.093 -7.450 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -6.038 -4.608 -6.767 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -4.556 -3.746 -6.290 1.00 0.00 H new ATOM 747 N LEU A 47 -6.133 -6.391 -2.139 1.00 0.00 N ATOM 748 CA LEU A 47 -5.920 -7.193 -0.950 1.00 0.00 C ATOM 749 C LEU A 47 -6.204 -8.660 -1.236 1.00 0.00 C ATOM 750 O LEU A 47 -7.337 -9.120 -1.097 1.00 0.00 O ATOM 751 CB LEU A 47 -6.799 -6.695 0.201 1.00 0.00 C ATOM 752 CG LEU A 47 -6.561 -5.244 0.614 1.00 0.00 C ATOM 753 CD1 LEU A 47 -7.447 -4.875 1.795 1.00 0.00 C ATOM 754 CD2 LEU A 47 -5.093 -5.025 0.949 1.00 0.00 C ATOM 0 H LEU A 47 -7.095 -6.079 -2.273 1.00 0.00 H new ATOM 0 HA LEU A 47 -4.875 -7.094 -0.655 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -7.845 -6.809 -0.085 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -6.634 -7.335 1.068 1.00 0.00 H new ATOM 0 HG LEU A 47 -6.822 -4.595 -0.222 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -7.265 -3.838 2.076 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -8.494 -4.997 1.517 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -7.218 -5.526 2.639 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -4.938 -3.987 1.242 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.806 -5.681 1.771 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -4.483 -5.251 0.075 1.00 0.00 H new ATOM 766 N LEU A 48 -5.177 -9.374 -1.669 1.00 0.00 N ATOM 767 CA LEU A 48 -5.287 -10.798 -1.949 1.00 0.00 C ATOM 768 C LEU A 48 -4.073 -11.529 -1.399 1.00 0.00 C ATOM 769 O LEU A 48 -3.002 -10.939 -1.256 1.00 0.00 O ATOM 770 CB LEU A 48 -5.392 -11.050 -3.457 1.00 0.00 C ATOM 771 CG LEU A 48 -6.647 -10.495 -4.130 1.00 0.00 C ATOM 772 CD1 LEU A 48 -6.588 -10.730 -5.631 1.00 0.00 C ATOM 773 CD2 LEU A 48 -7.895 -11.136 -3.547 1.00 0.00 C ATOM 0 H LEU A 48 -4.248 -8.986 -1.836 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.190 -11.172 -1.467 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -4.518 -10.615 -3.942 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.352 -12.125 -3.632 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.691 -9.422 -3.944 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -7.488 -10.330 -6.098 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.712 -10.229 -6.044 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.521 -11.800 -5.829 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -8.778 -10.728 -4.039 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -7.858 -12.214 -3.704 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -7.946 -10.927 -2.478 1.00 0.00 H new ATOM 785 N ILE A 49 -4.241 -12.809 -1.098 1.00 0.00 N ATOM 786 CA ILE A 49 -3.140 -13.632 -0.617 1.00 0.00 C ATOM 787 C ILE A 49 -2.244 -13.999 -1.796 1.00 0.00 C ATOM 788 O ILE A 49 -1.079 -14.370 -1.640 1.00 0.00 O ATOM 789 CB ILE A 49 -3.662 -14.914 0.068 1.00 0.00 C ATOM 790 CG1 ILE A 49 -4.727 -14.558 1.113 1.00 0.00 C ATOM 791 CG2 ILE A 49 -2.517 -15.678 0.719 1.00 0.00 C ATOM 792 CD1 ILE A 49 -5.382 -15.759 1.761 1.00 0.00 C ATOM 0 H ILE A 49 -5.131 -13.301 -1.179 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.573 -13.066 0.122 1.00 0.00 H new ATOM 0 HB ILE A 49 -4.113 -15.553 -0.691 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -4.269 -13.945 1.889 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -5.497 -13.949 0.639 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.905 -16.578 1.196 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.787 -15.956 -0.041 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.038 -15.047 1.468 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -6.122 -15.422 2.487 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -5.872 -16.363 0.997 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -4.624 -16.358 2.266 1.00 0.00 H new ATOM 804 N ASP A 50 -2.814 -13.864 -2.984 1.00 0.00 N ATOM 805 CA ASP A 50 -2.093 -14.067 -4.232 1.00 0.00 C ATOM 806 C ASP A 50 -1.118 -12.913 -4.478 1.00 0.00 C ATOM 807 O ASP A 50 -0.162 -13.037 -5.240 1.00 0.00 O ATOM 808 CB ASP A 50 -3.105 -14.181 -5.377 1.00 0.00 C ATOM 809 CG ASP A 50 -2.468 -14.278 -6.748 1.00 0.00 C ATOM 810 OD1 ASP A 50 -1.707 -15.234 -6.995 1.00 0.00 O ATOM 811 OD2 ASP A 50 -2.766 -13.422 -7.603 1.00 0.00 O ATOM 0 H ASP A 50 -3.794 -13.610 -3.110 1.00 0.00 H new ATOM 0 HA ASP A 50 -1.511 -14.987 -4.175 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.728 -15.060 -5.213 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -3.765 -13.314 -5.354 1.00 0.00 H new ATOM 816 N GLU A 51 -1.360 -11.799 -3.794 1.00 0.00 N ATOM 817 CA GLU A 51 -0.540 -10.599 -3.934 1.00 0.00 C ATOM 818 C GLU A 51 0.388 -10.437 -2.730 1.00 0.00 C ATOM 819 O GLU A 51 0.981 -9.377 -2.532 1.00 0.00 O ATOM 820 CB GLU A 51 -1.441 -9.366 -4.049 1.00 0.00 C ATOM 821 CG GLU A 51 -2.339 -9.368 -5.274 1.00 0.00 C ATOM 822 CD GLU A 51 -1.599 -9.002 -6.546 1.00 0.00 C ATOM 823 OE1 GLU A 51 -1.020 -9.902 -7.192 1.00 0.00 O ATOM 824 OE2 GLU A 51 -1.609 -7.812 -6.922 1.00 0.00 O ATOM 0 H GLU A 51 -2.127 -11.702 -3.129 1.00 0.00 H new ATOM 0 HA GLU A 51 0.065 -10.698 -4.835 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -2.062 -9.298 -3.156 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -0.816 -8.473 -4.071 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -2.785 -10.356 -5.390 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -3.157 -8.665 -5.120 1.00 0.00 H new ATOM 831 N ALA A 52 0.509 -11.488 -1.930 1.00 0.00 N ATOM 832 CA ALA A 52 1.292 -11.426 -0.696 1.00 0.00 C ATOM 833 C ALA A 52 2.788 -11.549 -0.975 1.00 0.00 C ATOM 834 O ALA A 52 3.275 -12.611 -1.370 1.00 0.00 O ATOM 835 CB ALA A 52 0.843 -12.511 0.272 1.00 0.00 C ATOM 0 H ALA A 52 0.077 -12.394 -2.110 1.00 0.00 H new ATOM 0 HA ALA A 52 1.118 -10.451 -0.241 1.00 0.00 H new ATOM 0 HB1 ALA A 52 1.435 -12.452 1.185 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.211 -12.370 0.513 1.00 0.00 H new ATOM 0 HB3 ALA A 52 0.983 -13.489 -0.188 1.00 0.00 H new ATOM 841 N THR A 53 3.508 -10.453 -0.777 1.00 0.00 N ATOM 842 CA THR A 53 4.951 -10.444 -0.950 1.00 0.00 C ATOM 843 C THR A 53 5.649 -10.230 0.395 1.00 0.00 C ATOM 844 O THR A 53 5.164 -9.476 1.237 1.00 0.00 O ATOM 845 CB THR A 53 5.382 -9.350 -1.951 1.00 0.00 C ATOM 846 OG1 THR A 53 4.800 -8.090 -1.598 1.00 0.00 O ATOM 847 CG2 THR A 53 4.975 -9.720 -3.369 1.00 0.00 C ATOM 0 H THR A 53 3.113 -9.556 -0.495 1.00 0.00 H new ATOM 0 HA THR A 53 5.247 -11.413 -1.352 1.00 0.00 H new ATOM 0 HB THR A 53 6.468 -9.268 -1.908 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.084 -7.407 -2.241 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.290 -8.934 -4.055 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.451 -10.659 -3.651 1.00 0.00 H new ATOM 0 HG23 THR A 53 3.892 -9.833 -3.419 1.00 0.00 H new ATOM 855 N GLU A 54 6.765 -10.921 0.598 1.00 0.00 N ATOM 856 CA GLU A 54 7.532 -10.797 1.834 1.00 0.00 C ATOM 857 C GLU A 54 8.327 -9.494 1.811 1.00 0.00 C ATOM 858 O GLU A 54 9.004 -9.195 0.824 1.00 0.00 O ATOM 859 CB GLU A 54 8.459 -12.006 1.992 1.00 0.00 C ATOM 860 CG GLU A 54 9.092 -12.132 3.369 1.00 0.00 C ATOM 861 CD GLU A 54 9.875 -13.420 3.526 1.00 0.00 C ATOM 862 OE1 GLU A 54 9.286 -14.435 3.956 1.00 0.00 O ATOM 863 OE2 GLU A 54 11.080 -13.431 3.201 1.00 0.00 O ATOM 0 H GLU A 54 7.160 -11.574 -0.078 1.00 0.00 H new ATOM 0 HA GLU A 54 6.855 -10.774 2.688 1.00 0.00 H new ATOM 0 HB2 GLU A 54 7.893 -12.913 1.780 1.00 0.00 H new ATOM 0 HB3 GLU A 54 9.251 -11.943 1.245 1.00 0.00 H new ATOM 0 HG2 GLU A 54 9.754 -11.283 3.541 1.00 0.00 H new ATOM 0 HG3 GLU A 54 8.313 -12.088 4.130 1.00 0.00 H new ATOM 870 N TRP A 55 8.250 -8.722 2.890 1.00 0.00 N ATOM 871 CA TRP A 55 8.779 -7.363 2.882 1.00 0.00 C ATOM 872 C TRP A 55 9.573 -7.031 4.147 1.00 0.00 C ATOM 873 O TRP A 55 9.065 -7.149 5.262 1.00 0.00 O ATOM 874 CB TRP A 55 7.618 -6.378 2.715 1.00 0.00 C ATOM 875 CG TRP A 55 8.035 -4.946 2.593 1.00 0.00 C ATOM 876 CD1 TRP A 55 8.008 -4.001 3.577 1.00 0.00 C ATOM 877 CD2 TRP A 55 8.526 -4.292 1.420 1.00 0.00 C ATOM 878 NE1 TRP A 55 8.462 -2.800 3.089 1.00 0.00 N ATOM 879 CE2 TRP A 55 8.784 -2.951 1.767 1.00 0.00 C ATOM 880 CE3 TRP A 55 8.778 -4.706 0.106 1.00 0.00 C ATOM 881 CZ2 TRP A 55 9.280 -2.027 0.848 1.00 0.00 C ATOM 882 CZ3 TRP A 55 9.267 -3.787 -0.801 1.00 0.00 C ATOM 883 CH2 TRP A 55 9.515 -2.462 -0.428 1.00 0.00 C ATOM 0 H TRP A 55 7.830 -9.011 3.774 1.00 0.00 H new ATOM 0 HA TRP A 55 9.474 -7.280 2.047 1.00 0.00 H new ATOM 0 HB2 TRP A 55 7.048 -6.654 1.828 1.00 0.00 H new ATOM 0 HB3 TRP A 55 6.948 -6.477 3.569 1.00 0.00 H new ATOM 0 HD1 TRP A 55 7.678 -4.172 4.591 1.00 0.00 H new ATOM 0 HE1 TRP A 55 8.546 -1.936 3.625 1.00 0.00 H new ATOM 0 HE3 TRP A 55 8.593 -5.727 -0.193 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 9.472 -1.003 1.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 9.462 -4.097 -1.817 1.00 0.00 H new ATOM 0 HH2 TRP A 55 9.899 -1.769 -1.161 1.00 0.00 H new