USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 352 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 29 LYS NZ :NH3+ -108:sc= 0.217 (180deg=0) USER MOD Set 1.2: A 32 TYR OH : rot 180:sc= 0.196 USER MOD Single : A 9 MET CE :methyl -141:sc= 0 (180deg=-1.87!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 30:sc= 0.0204 USER MOD Single : A 38 THR OG1 : rot -0:sc= 1.26 USER MOD Single : A 40 THR OG1 : rot -12:sc= 0.53 USER MOD Single : A 43 LYS NZ :NH3+ 179:sc= -0.649 (180deg=-0.652) USER MOD Single : A 52 HIS : no HD1:sc=0.000769 K(o=0.00077,f=-1) USER MOD Single : A 55 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N MET A 9 6.005 -10.170 4.784 1.00 10.00 N ATOM 141 CA MET A 9 5.853 -9.726 6.190 1.00 10.00 C ATOM 142 C MET A 9 4.607 -8.828 6.412 1.00 10.00 C ATOM 143 O MET A 9 4.339 -7.921 5.613 1.00 50.00 O ATOM 144 CB MET A 9 7.143 -8.967 6.642 1.00 50.00 C ATOM 145 CG MET A 9 7.458 -7.673 5.864 1.00 50.00 C ATOM 146 SD MET A 9 8.920 -6.817 6.499 1.00 50.00 S ATOM 147 CE MET A 9 8.871 -5.290 5.556 1.00 75.00 C ATOM 0 HA MET A 9 5.707 -10.621 6.795 1.00 10.00 H new ATOM 0 HB2 MET A 9 7.047 -8.720 7.699 1.00 50.00 H new ATOM 0 HB3 MET A 9 7.993 -9.643 6.548 1.00 50.00 H new ATOM 0 HG2 MET A 9 7.611 -7.914 4.812 1.00 50.00 H new ATOM 0 HG3 MET A 9 6.599 -7.004 5.916 1.00 50.00 H new ATOM 0 HE1 MET A 9 9.884 -5.005 5.273 1.00 75.00 H new ATOM 0 HE2 MET A 9 8.271 -5.436 4.658 1.00 75.00 H new ATOM 0 HE3 MET A 9 8.428 -4.501 6.164 1.00 75.00 H new ATOM 157 N VAL A 10 3.838 -9.135 7.475 1.00 10.00 N ATOM 158 CA VAL A 10 2.711 -8.297 7.912 1.00 10.00 C ATOM 159 C VAL A 10 3.278 -7.040 8.575 1.00 10.00 C ATOM 160 O VAL A 10 4.271 -7.118 9.313 1.00 50.00 O ATOM 161 CB VAL A 10 1.723 -9.065 8.881 1.00 50.00 C ATOM 162 CG1 VAL A 10 1.243 -10.370 8.223 1.00 50.00 C ATOM 163 CG2 VAL A 10 2.326 -9.341 10.286 1.00 50.00 C ATOM 0 H VAL A 10 3.981 -9.966 8.049 1.00 10.00 H new ATOM 0 HA VAL A 10 2.115 -8.025 7.041 1.00 10.00 H new ATOM 0 HB VAL A 10 0.870 -8.407 9.046 1.00 50.00 H new ATOM 0 HG11 VAL A 10 0.564 -10.890 8.899 1.00 50.00 H new ATOM 0 HG12 VAL A 10 0.723 -10.139 7.293 1.00 50.00 H new ATOM 0 HG13 VAL A 10 2.101 -11.007 8.010 1.00 50.00 H new ATOM 0 HG21 VAL A 10 1.595 -9.870 10.898 1.00 50.00 H new ATOM 0 HG22 VAL A 10 3.223 -9.951 10.183 1.00 50.00 H new ATOM 0 HG23 VAL A 10 2.583 -8.396 10.764 1.00 50.00 H new ATOM 173 N GLY A 11 2.691 -5.880 8.279 1.00 10.00 N ATOM 174 CA GLY A 11 3.259 -4.619 8.727 1.00 10.00 C ATOM 175 C GLY A 11 4.225 -4.026 7.716 1.00 10.00 C ATOM 176 O GLY A 11 4.967 -3.097 8.067 1.00 50.00 O ATOM 0 H GLY A 11 1.832 -5.792 7.736 1.00 10.00 H new ATOM 0 HA2 GLY A 11 2.454 -3.908 8.916 1.00 10.00 H new ATOM 0 HA3 GLY A 11 3.777 -4.773 9.673 1.00 10.00 H new ATOM 180 N ASP A 12 4.251 -4.599 6.477 1.00 10.00 N ATOM 181 CA ASP A 12 5.123 -4.131 5.378 1.00 10.00 C ATOM 182 C ASP A 12 4.823 -2.647 5.095 1.00 10.00 C ATOM 183 O ASP A 12 3.873 -2.326 4.385 1.00 50.00 O ATOM 184 CB ASP A 12 4.889 -5.002 4.093 1.00 50.00 C ATOM 185 CG ASP A 12 5.788 -4.686 2.869 1.00 50.00 C ATOM 186 OD1 ASP A 12 6.695 -3.823 2.951 1.00 50.00 O ATOM 187 OD2 ASP A 12 5.573 -5.303 1.798 1.00 50.00 O ATOM 0 H ASP A 12 3.667 -5.395 6.222 1.00 10.00 H new ATOM 0 HA ASP A 12 6.169 -4.234 5.668 1.00 10.00 H new ATOM 0 HB2 ASP A 12 5.032 -6.049 4.360 1.00 50.00 H new ATOM 0 HB3 ASP A 12 3.848 -4.890 3.790 1.00 50.00 H new ATOM 192 N THR A 13 5.648 -1.749 5.662 1.00 10.00 N ATOM 193 CA THR A 13 5.355 -0.321 5.678 1.00 10.00 C ATOM 194 C THR A 13 5.519 0.249 4.269 1.00 10.00 C ATOM 195 O THR A 13 6.585 0.144 3.675 1.00 50.00 O ATOM 196 CB THR A 13 6.267 0.431 6.682 1.00 50.00 C ATOM 197 OG1 THR A 13 6.160 -0.195 7.979 1.00 50.00 O ATOM 198 CG2 THR A 13 5.902 1.934 6.777 1.00 50.00 C ATOM 0 H THR A 13 6.527 -1.998 6.116 1.00 10.00 H new ATOM 0 HA THR A 13 4.325 -0.181 6.006 1.00 10.00 H new ATOM 0 HB THR A 13 7.295 0.372 6.325 1.00 50.00 H new ATOM 0 HG1 THR A 13 6.736 0.275 8.618 1.00 50.00 H new ATOM 0 HG21 THR A 13 6.564 2.425 7.491 1.00 50.00 H new ATOM 0 HG22 THR A 13 6.016 2.399 5.798 1.00 50.00 H new ATOM 0 HG23 THR A 13 4.869 2.037 7.110 1.00 50.00 H new ATOM 206 N VAL A 14 4.416 0.772 3.751 1.00 10.00 N ATOM 207 CA VAL A 14 4.280 1.288 2.396 1.00 10.00 C ATOM 208 C VAL A 14 3.529 2.629 2.424 1.00 10.00 C ATOM 209 O VAL A 14 2.969 3.048 3.461 1.00 50.00 O ATOM 210 CB VAL A 14 3.486 0.280 1.484 1.00 50.00 C ATOM 211 CG1 VAL A 14 4.263 -1.038 1.271 1.00 50.00 C ATOM 212 CG2 VAL A 14 2.070 0.016 2.060 1.00 50.00 C ATOM 0 H VAL A 14 3.553 0.852 4.288 1.00 10.00 H new ATOM 0 HA VAL A 14 5.280 1.424 1.985 1.00 10.00 H new ATOM 0 HB VAL A 14 3.372 0.742 0.503 1.00 50.00 H new ATOM 0 HG11 VAL A 14 3.680 -1.705 0.636 1.00 50.00 H new ATOM 0 HG12 VAL A 14 5.218 -0.824 0.792 1.00 50.00 H new ATOM 0 HG13 VAL A 14 4.440 -1.516 2.235 1.00 50.00 H new ATOM 0 HG21 VAL A 14 1.539 -0.683 1.414 1.00 50.00 H new ATOM 0 HG22 VAL A 14 2.157 -0.409 3.060 1.00 50.00 H new ATOM 0 HG23 VAL A 14 1.517 0.954 2.111 1.00 50.00 H new ATOM 222 N TRP A 15 3.514 3.286 1.268 1.00 10.00 N ATOM 223 CA TRP A 15 2.720 4.476 1.004 1.00 10.00 C ATOM 224 C TRP A 15 1.736 4.150 -0.116 1.00 10.00 C ATOM 225 O TRP A 15 2.084 3.423 -1.061 1.00 50.00 O ATOM 226 CB TRP A 15 3.635 5.669 0.605 1.00 50.00 C ATOM 227 CG TRP A 15 4.569 6.147 1.706 1.00 50.00 C ATOM 228 CD1 TRP A 15 4.421 5.965 3.055 1.00 50.00 C ATOM 229 CD2 TRP A 15 5.774 6.912 1.548 1.00 50.00 C ATOM 230 NE1 TRP A 15 5.458 6.544 3.729 1.00 50.00 N ATOM 231 CE2 TRP A 15 6.298 7.139 2.832 1.00 50.00 C ATOM 232 CE3 TRP A 15 6.459 7.426 0.447 1.00 50.00 C ATOM 233 CZ2 TRP A 15 7.468 7.853 3.046 1.00 50.00 C ATOM 234 CZ3 TRP A 15 7.625 8.138 0.661 1.00 50.00 C ATOM 235 CH2 TRP A 15 8.120 8.345 1.953 1.00 50.00 C ATOM 0 H TRP A 15 4.072 2.994 0.466 1.00 10.00 H new ATOM 0 HA TRP A 15 2.177 4.770 1.902 1.00 10.00 H new ATOM 0 HB2 TRP A 15 4.232 5.378 -0.259 1.00 50.00 H new ATOM 0 HB3 TRP A 15 3.007 6.503 0.292 1.00 50.00 H new ATOM 0 HD1 TRP A 15 3.601 5.438 3.520 1.00 50.00 H new ATOM 0 HE1 TRP A 15 5.585 6.534 4.741 1.00 50.00 H new ATOM 0 HE3 TRP A 15 6.086 7.271 -0.554 1.00 50.00 H new ATOM 0 HZ2 TRP A 15 7.850 8.014 4.043 1.00 50.00 H new ATOM 0 HZ3 TRP A 15 8.163 8.541 -0.184 1.00 50.00 H new ATOM 0 HH2 TRP A 15 9.034 8.904 2.088 1.00 50.00 H new ATOM 246 N VAL A 16 0.515 4.686 -0.004 1.00 10.00 N ATOM 247 CA VAL A 16 -0.547 4.514 -1.003 1.00 10.00 C ATOM 248 C VAL A 16 -0.701 5.851 -1.740 1.00 10.00 C ATOM 249 O VAL A 16 -1.127 6.863 -1.157 1.00 50.00 O ATOM 250 CB VAL A 16 -1.912 4.057 -0.352 1.00 50.00 C ATOM 251 CG1 VAL A 16 -3.046 3.959 -1.408 1.00 50.00 C ATOM 252 CG2 VAL A 16 -1.728 2.701 0.375 1.00 50.00 C ATOM 0 H VAL A 16 0.233 5.258 0.792 1.00 10.00 H new ATOM 0 HA VAL A 16 -0.273 3.720 -1.698 1.00 10.00 H new ATOM 0 HB VAL A 16 -2.206 4.814 0.375 1.00 50.00 H new ATOM 0 HG11 VAL A 16 -3.969 3.642 -0.922 1.00 50.00 H new ATOM 0 HG12 VAL A 16 -3.196 4.934 -1.872 1.00 50.00 H new ATOM 0 HG13 VAL A 16 -2.770 3.232 -2.172 1.00 50.00 H new ATOM 0 HG21 VAL A 16 -2.675 2.395 0.820 1.00 50.00 H new ATOM 0 HG22 VAL A 16 -1.403 1.946 -0.340 1.00 50.00 H new ATOM 0 HG23 VAL A 16 -0.977 2.807 1.158 1.00 50.00 H new ATOM 262 N ARG A 17 -0.269 5.839 -3.001 1.00 10.00 N ATOM 263 CA ARG A 17 -0.144 7.018 -3.857 1.00 10.00 C ATOM 264 C ARG A 17 -1.458 7.243 -4.641 1.00 10.00 C ATOM 265 O ARG A 17 -1.737 6.557 -5.631 1.00 50.00 O ATOM 266 CB ARG A 17 1.088 6.805 -4.780 1.00 50.00 C ATOM 267 CG ARG A 17 1.539 8.032 -5.582 1.00 50.00 C ATOM 268 CD ARG A 17 2.751 7.726 -6.484 1.00 50.00 C ATOM 269 NE ARG A 17 3.161 8.887 -7.292 1.00 50.00 N ATOM 270 CZ ARG A 17 3.648 8.817 -8.548 1.00 50.00 C ATOM 271 NH1 ARG A 17 3.787 7.639 -9.167 1.00 75.00 N ATOM 272 NH2 ARG A 17 3.999 9.928 -9.180 1.00 75.00 N ATOM 0 H ARG A 17 0.013 4.978 -3.470 1.00 10.00 H new ATOM 0 HA ARG A 17 0.018 7.923 -3.272 1.00 10.00 H new ATOM 0 HB2 ARG A 17 1.924 6.467 -4.167 1.00 50.00 H new ATOM 0 HB3 ARG A 17 0.860 6.001 -5.479 1.00 50.00 H new ATOM 0 HG2 ARG A 17 0.711 8.386 -6.197 1.00 50.00 H new ATOM 0 HG3 ARG A 17 1.794 8.839 -4.895 1.00 50.00 H new ATOM 0 HD2 ARG A 17 3.588 7.405 -5.865 1.00 50.00 H new ATOM 0 HD3 ARG A 17 2.507 6.895 -7.146 1.00 50.00 H new ATOM 0 HE ARG A 17 3.070 9.812 -6.871 1.00 50.00 H new ATOM 0 HH11 ARG A 17 3.523 6.777 -8.689 1.00 75.00 H new ATOM 0 HH12 ARG A 17 4.157 7.603 -10.117 1.00 75.00 H new ATOM 0 HH21 ARG A 17 3.900 10.831 -8.717 1.00 75.00 H new ATOM 0 HH22 ARG A 17 4.368 9.880 -10.130 1.00 75.00 H new ATOM 286 N ARG A 18 -2.270 8.185 -4.141 1.00 10.00 N ATOM 287 CA ARG A 18 -3.632 8.460 -4.634 1.00 10.00 C ATOM 288 C ARG A 18 -3.649 9.680 -5.585 1.00 10.00 C ATOM 289 O ARG A 18 -2.902 10.648 -5.384 1.00 50.00 O ATOM 290 CB ARG A 18 -4.560 8.710 -3.408 1.00 50.00 C ATOM 291 CG ARG A 18 -6.004 9.138 -3.753 1.00 50.00 C ATOM 292 CD ARG A 18 -6.877 9.379 -2.508 1.00 50.00 C ATOM 293 NE ARG A 18 -8.192 9.959 -2.854 1.00 75.00 N ATOM 294 CZ ARG A 18 -9.275 9.960 -2.051 1.00 75.00 C ATOM 295 NH1 ARG A 18 -9.240 9.406 -0.842 1.00 75.00 N ATOM 296 NH2 ARG A 18 -10.393 10.553 -2.454 1.00 75.00 N ATOM 0 H ARG A 18 -1.995 8.790 -3.367 1.00 10.00 H new ATOM 0 HA ARG A 18 -3.989 7.602 -5.204 1.00 10.00 H new ATOM 0 HB2 ARG A 18 -4.601 7.799 -2.812 1.00 50.00 H new ATOM 0 HB3 ARG A 18 -4.109 9.480 -2.782 1.00 50.00 H new ATOM 0 HG2 ARG A 18 -5.973 10.050 -4.350 1.00 50.00 H new ATOM 0 HG3 ARG A 18 -6.467 8.368 -4.370 1.00 50.00 H new ATOM 0 HD2 ARG A 18 -7.025 8.436 -1.981 1.00 50.00 H new ATOM 0 HD3 ARG A 18 -6.355 10.048 -1.824 1.00 50.00 H new ATOM 0 HE ARG A 18 -8.287 10.392 -3.772 1.00 75.00 H new ATOM 0 HH11 ARG A 18 -8.382 8.969 -0.506 1.00 75.00 H new ATOM 0 HH12 ARG A 18 -10.071 9.418 -0.251 1.00 75.00 H new ATOM 0 HH21 ARG A 18 -10.430 11.005 -3.368 1.00 75.00 H new ATOM 0 HH22 ARG A 18 -11.215 10.556 -1.850 1.00 75.00 H new ATOM 443 N ARG A 27 -0.351 12.070 -5.127 1.00 10.00 N ATOM 444 CA ARG A 27 0.200 12.334 -3.791 1.00 10.00 C ATOM 445 C ARG A 27 0.103 11.057 -2.943 1.00 10.00 C ATOM 446 O ARG A 27 -0.980 10.478 -2.808 1.00 50.00 O ATOM 447 CB ARG A 27 -0.565 13.503 -3.102 1.00 50.00 C ATOM 448 CG ARG A 27 -0.017 13.880 -1.704 1.00 50.00 C ATOM 449 CD ARG A 27 -0.804 15.011 -1.011 1.00 50.00 C ATOM 450 NE ARG A 27 -0.252 15.309 0.322 1.00 50.00 N ATOM 451 CZ ARG A 27 -0.695 16.266 1.155 1.00 75.00 C ATOM 452 NH1 ARG A 27 -1.713 17.059 0.817 1.00 75.00 N ATOM 453 NH2 ARG A 27 -0.119 16.416 2.338 1.00 75.00 N ATOM 0 HA ARG A 27 1.245 12.627 -3.887 1.00 10.00 H new ATOM 0 HB2 ARG A 27 -0.522 14.381 -3.746 1.00 50.00 H new ATOM 0 HB3 ARG A 27 -1.616 13.229 -3.007 1.00 50.00 H new ATOM 0 HG2 ARG A 27 -0.033 12.996 -1.067 1.00 50.00 H new ATOM 0 HG3 ARG A 27 1.025 14.183 -1.802 1.00 50.00 H new ATOM 0 HD2 ARG A 27 -0.774 15.909 -1.628 1.00 50.00 H new ATOM 0 HD3 ARG A 27 -1.851 14.724 -0.917 1.00 50.00 H new ATOM 0 HE ARG A 27 0.533 14.741 0.640 1.00 50.00 H new ATOM 0 HH11 ARG A 27 -2.170 16.945 -0.088 1.00 75.00 H new ATOM 0 HH12 ARG A 27 -2.035 17.780 1.463 1.00 75.00 H new ATOM 0 HH21 ARG A 27 0.654 15.808 2.610 1.00 75.00 H new ATOM 0 HH22 ARG A 27 -0.448 17.139 2.977 1.00 75.00 H new ATOM 467 N TRP A 28 1.245 10.627 -2.387 1.00 10.00 N ATOM 468 CA TRP A 28 1.316 9.468 -1.482 1.00 10.00 C ATOM 469 C TRP A 28 0.686 9.794 -0.117 1.00 10.00 C ATOM 470 O TRP A 28 0.548 10.966 0.253 1.00 50.00 O ATOM 471 CB TRP A 28 2.790 9.008 -1.300 1.00 50.00 C ATOM 472 CG TRP A 28 3.713 10.049 -0.682 1.00 50.00 C ATOM 473 CD1 TRP A 28 4.437 11.001 -1.345 1.00 50.00 C ATOM 474 CD2 TRP A 28 4.013 10.236 0.720 1.00 50.00 C ATOM 475 NE1 TRP A 28 5.172 11.745 -0.458 1.00 50.00 N ATOM 476 CE2 TRP A 28 4.925 11.303 0.811 1.00 50.00 C ATOM 477 CE3 TRP A 28 3.597 9.610 1.898 1.00 50.00 C ATOM 478 CZ2 TRP A 28 5.432 11.747 2.025 1.00 50.00 C ATOM 479 CZ3 TRP A 28 4.097 10.051 3.107 1.00 50.00 C ATOM 480 CH2 TRP A 28 5.007 11.111 3.164 1.00 50.00 C ATOM 0 H TRP A 28 2.147 11.073 -2.552 1.00 10.00 H new ATOM 0 HA TRP A 28 0.749 8.654 -1.933 1.00 10.00 H new ATOM 0 HB2 TRP A 28 2.802 8.115 -0.675 1.00 50.00 H new ATOM 0 HB3 TRP A 28 3.189 8.721 -2.273 1.00 50.00 H new ATOM 0 HD1 TRP A 28 4.431 11.146 -2.415 1.00 50.00 H new ATOM 0 HE1 TRP A 28 5.803 12.507 -0.706 1.00 50.00 H new ATOM 0 HE3 TRP A 28 2.893 8.792 1.863 1.00 50.00 H new ATOM 0 HZ2 TRP A 28 6.136 12.564 2.071 1.00 50.00 H new ATOM 0 HZ3 TRP A 28 3.781 9.571 4.021 1.00 50.00 H new ATOM 0 HH2 TRP A 28 5.383 11.435 4.123 1.00 50.00 H new ATOM 491 N LYS A 29 0.289 8.746 0.610 1.00 10.00 N ATOM 492 CA LYS A 29 -0.099 8.834 2.032 1.00 10.00 C ATOM 493 C LYS A 29 0.576 7.696 2.800 1.00 10.00 C ATOM 494 O LYS A 29 0.794 6.621 2.239 1.00 50.00 O ATOM 495 CB LYS A 29 -1.634 8.742 2.215 1.00 50.00 C ATOM 496 CG LYS A 29 -2.457 9.840 1.506 1.00 50.00 C ATOM 497 CD LYS A 29 -3.965 9.721 1.827 1.00 50.00 C ATOM 498 CE LYS A 29 -4.575 8.390 1.343 1.00 50.00 C ATOM 499 NZ LYS A 29 -5.931 8.169 1.922 1.00 75.00 N ATOM 0 H LYS A 29 0.225 7.801 0.230 1.00 10.00 H new ATOM 0 HA LYS A 29 0.223 9.802 2.417 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -1.968 7.770 1.851 1.00 50.00 H new ATOM 0 HB3 LYS A 29 -1.858 8.777 3.281 1.00 50.00 H new ATOM 0 HG2 LYS A 29 -2.096 10.821 1.814 1.00 50.00 H new ATOM 0 HG3 LYS A 29 -2.307 9.768 0.429 1.00 50.00 H new ATOM 0 HD2 LYS A 29 -4.111 9.812 2.903 1.00 50.00 H new ATOM 0 HD3 LYS A 29 -4.498 10.550 1.361 1.00 50.00 H new ATOM 0 HE2 LYS A 29 -4.639 8.392 0.255 1.00 50.00 H new ATOM 0 HE3 LYS A 29 -3.920 7.565 1.623 1.00 50.00 H new ATOM 0 HZ1 LYS A 29 -5.885 7.414 2.636 1.00 75.00 H new ATOM 0 HZ2 LYS A 29 -6.266 9.047 2.367 1.00 75.00 H new ATOM 0 HZ3 LYS A 29 -6.590 7.891 1.167 1.00 75.00 H new ATOM 513 N GLY A 30 0.890 7.927 4.084 1.00 10.00 N ATOM 514 CA GLY A 30 1.564 6.932 4.907 1.00 10.00 C ATOM 515 C GLY A 30 1.492 7.249 6.404 1.00 10.00 C ATOM 516 O GLY A 30 0.940 8.285 6.787 1.00 50.00 O ATOM 0 H GLY A 30 0.684 8.800 4.569 1.00 10.00 H new ATOM 0 HA2 GLY A 30 1.117 5.955 4.726 1.00 10.00 H new ATOM 0 HA3 GLY A 30 2.609 6.865 4.605 1.00 10.00 H new ATOM 520 N PRO A 31 2.033 6.352 7.293 1.00 10.00 N ATOM 521 CA PRO A 31 2.661 5.072 6.904 1.00 10.00 C ATOM 522 C PRO A 31 1.651 3.887 6.930 1.00 10.00 C ATOM 523 O PRO A 31 1.267 3.397 8.005 1.00 50.00 O ATOM 524 CB PRO A 31 3.772 4.931 7.978 1.00 50.00 C ATOM 525 CG PRO A 31 3.228 5.621 9.216 1.00 50.00 C ATOM 526 CD PRO A 31 2.083 6.533 8.765 1.00 50.00 C ATOM 0 HA PRO A 31 3.037 5.057 5.881 1.00 10.00 H new ATOM 0 HB2 PRO A 31 3.994 3.883 8.178 1.00 50.00 H new ATOM 0 HB3 PRO A 31 4.700 5.395 7.646 1.00 50.00 H new ATOM 0 HG2 PRO A 31 2.872 4.887 9.939 1.00 50.00 H new ATOM 0 HG3 PRO A 31 4.010 6.200 9.707 1.00 50.00 H new ATOM 0 HD2 PRO A 31 1.140 6.250 9.233 1.00 50.00 H new ATOM 0 HD3 PRO A 31 2.273 7.573 9.032 1.00 50.00 H new ATOM 534 N TYR A 32 1.215 3.446 5.732 1.00 10.00 N ATOM 535 CA TYR A 32 0.348 2.256 5.581 1.00 10.00 C ATOM 536 C TYR A 32 1.195 1.005 5.795 1.00 10.00 C ATOM 537 O TYR A 32 2.416 1.080 5.745 1.00 50.00 O ATOM 538 CB TYR A 32 -0.336 2.240 4.188 1.00 50.00 C ATOM 539 CG TYR A 32 -1.456 3.268 4.018 1.00 50.00 C ATOM 540 CD1 TYR A 32 -1.178 4.621 3.875 1.00 50.00 C ATOM 541 CD2 TYR A 32 -2.803 2.879 4.016 1.00 50.00 C ATOM 542 CE1 TYR A 32 -2.187 5.545 3.729 1.00 50.00 C ATOM 543 CE2 TYR A 32 -3.816 3.806 3.868 1.00 50.00 C ATOM 544 CZ TYR A 32 -3.502 5.142 3.730 1.00 50.00 C ATOM 545 OH TYR A 32 -4.504 6.078 3.588 1.00 50.00 O ATOM 0 H TYR A 32 1.450 3.899 4.849 1.00 10.00 H new ATOM 0 HA TYR A 32 -0.448 2.286 6.326 1.00 10.00 H new ATOM 0 HB2 TYR A 32 0.421 2.417 3.424 1.00 50.00 H new ATOM 0 HB3 TYR A 32 -0.743 1.245 4.009 1.00 50.00 H new ATOM 0 HD1 TYR A 32 -0.151 4.954 3.878 1.00 50.00 H new ATOM 0 HD2 TYR A 32 -3.053 1.835 4.132 1.00 50.00 H new ATOM 0 HE1 TYR A 32 -1.945 6.591 3.613 1.00 50.00 H new ATOM 0 HE2 TYR A 32 -4.848 3.487 3.860 1.00 50.00 H new ATOM 0 HH TYR A 32 -5.375 5.630 3.608 1.00 50.00 H new ATOM 555 N THR A 33 0.556 -0.138 6.081 1.00 10.00 N ATOM 556 CA THR A 33 1.274 -1.389 6.392 1.00 10.00 C ATOM 557 C THR A 33 0.547 -2.591 5.768 1.00 10.00 C ATOM 558 O THR A 33 -0.559 -2.933 6.187 1.00 50.00 O ATOM 559 CB THR A 33 1.411 -1.580 7.952 1.00 50.00 C ATOM 560 OG1 THR A 33 0.125 -1.558 8.584 1.00 50.00 O ATOM 561 CG2 THR A 33 2.304 -0.513 8.600 1.00 50.00 C ATOM 0 H THR A 33 -0.460 -0.225 6.104 1.00 10.00 H new ATOM 0 HA THR A 33 2.275 -1.326 5.965 1.00 10.00 H new ATOM 0 HB THR A 33 1.881 -2.552 8.099 1.00 50.00 H new ATOM 0 HG1 THR A 33 0.233 -1.680 9.550 1.00 50.00 H new ATOM 0 HG21 THR A 33 2.364 -0.692 9.674 1.00 50.00 H new ATOM 0 HG22 THR A 33 3.303 -0.563 8.168 1.00 50.00 H new ATOM 0 HG23 THR A 33 1.880 0.475 8.420 1.00 50.00 H new ATOM 569 N VAL A 34 1.178 -3.225 4.759 1.00 10.00 N ATOM 570 CA VAL A 34 0.624 -4.397 4.068 1.00 10.00 C ATOM 571 C VAL A 34 0.599 -5.609 5.021 1.00 10.00 C ATOM 572 O VAL A 34 1.625 -5.961 5.635 1.00 50.00 O ATOM 573 CB VAL A 34 1.414 -4.757 2.751 1.00 50.00 C ATOM 574 CG1 VAL A 34 0.715 -5.874 1.957 1.00 50.00 C ATOM 575 CG2 VAL A 34 1.629 -3.520 1.857 1.00 50.00 C ATOM 0 H VAL A 34 2.088 -2.934 4.403 1.00 10.00 H new ATOM 0 HA VAL A 34 -0.393 -4.142 3.769 1.00 10.00 H new ATOM 0 HB VAL A 34 2.392 -5.122 3.064 1.00 50.00 H new ATOM 0 HG11 VAL A 34 1.289 -6.094 1.057 1.00 50.00 H new ATOM 0 HG12 VAL A 34 0.648 -6.771 2.573 1.00 50.00 H new ATOM 0 HG13 VAL A 34 -0.287 -5.549 1.678 1.00 50.00 H new ATOM 0 HG21 VAL A 34 2.177 -3.810 0.960 1.00 50.00 H new ATOM 0 HG22 VAL A 34 0.662 -3.104 1.573 1.00 50.00 H new ATOM 0 HG23 VAL A 34 2.200 -2.770 2.404 1.00 50.00 H new ATOM 585 N LEU A 35 -0.603 -6.186 5.176 1.00 10.00 N ATOM 586 CA LEU A 35 -0.872 -7.337 6.059 1.00 10.00 C ATOM 587 C LEU A 35 -0.901 -8.655 5.253 1.00 10.00 C ATOM 588 O LEU A 35 -0.746 -9.744 5.817 1.00 50.00 O ATOM 589 CB LEU A 35 -2.222 -7.096 6.792 1.00 50.00 C ATOM 590 CG LEU A 35 -2.356 -5.711 7.511 1.00 50.00 C ATOM 591 CD1 LEU A 35 -3.724 -5.559 8.207 1.00 50.00 C ATOM 592 CD2 LEU A 35 -1.187 -5.467 8.492 1.00 50.00 C ATOM 0 H LEU A 35 -1.434 -5.860 4.682 1.00 10.00 H new ATOM 0 HA LEU A 35 -0.073 -7.430 6.795 1.00 10.00 H new ATOM 0 HB2 LEU A 35 -3.031 -7.191 6.068 1.00 50.00 H new ATOM 0 HB3 LEU A 35 -2.361 -7.885 7.531 1.00 50.00 H new ATOM 0 HG LEU A 35 -2.301 -4.941 6.742 1.00 50.00 H new ATOM 0 HD11 LEU A 35 -3.778 -4.585 8.694 1.00 50.00 H new ATOM 0 HD12 LEU A 35 -4.520 -5.639 7.467 1.00 50.00 H new ATOM 0 HD13 LEU A 35 -3.842 -6.345 8.953 1.00 50.00 H new ATOM 0 HD21 LEU A 35 -1.312 -4.497 8.973 1.00 50.00 H new ATOM 0 HD22 LEU A 35 -1.179 -6.250 9.250 1.00 50.00 H new ATOM 0 HD23 LEU A 35 -0.244 -5.482 7.945 1.00 50.00 H new ATOM 604 N LEU A 36 -1.118 -8.541 3.932 1.00 10.00 N ATOM 605 CA LEU A 36 -1.088 -9.681 2.997 1.00 10.00 C ATOM 606 C LEU A 36 -0.721 -9.188 1.590 1.00 10.00 C ATOM 607 O LEU A 36 -1.259 -8.184 1.121 1.00 50.00 O ATOM 608 CB LEU A 36 -2.479 -10.385 2.966 1.00 50.00 C ATOM 609 CG LEU A 36 -2.679 -11.524 1.910 1.00 50.00 C ATOM 610 CD1 LEU A 36 -1.770 -12.729 2.193 1.00 50.00 C ATOM 611 CD2 LEU A 36 -4.159 -11.947 1.812 1.00 50.00 C ATOM 0 H LEU A 36 -1.321 -7.650 3.479 1.00 10.00 H new ATOM 0 HA LEU A 36 -0.338 -10.397 3.334 1.00 10.00 H new ATOM 0 HB2 LEU A 36 -2.668 -10.803 3.955 1.00 50.00 H new ATOM 0 HB3 LEU A 36 -3.239 -9.624 2.791 1.00 50.00 H new ATOM 0 HG LEU A 36 -2.387 -11.120 0.941 1.00 50.00 H new ATOM 0 HD11 LEU A 36 -1.939 -13.497 1.438 1.00 50.00 H new ATOM 0 HD12 LEU A 36 -0.727 -12.413 2.162 1.00 50.00 H new ATOM 0 HD13 LEU A 36 -1.998 -13.133 3.179 1.00 50.00 H new ATOM 0 HD21 LEU A 36 -4.263 -12.739 1.070 1.00 50.00 H new ATOM 0 HD22 LEU A 36 -4.498 -12.311 2.782 1.00 50.00 H new ATOM 0 HD23 LEU A 36 -4.763 -11.090 1.515 1.00 50.00 H new ATOM 623 N THR A 37 0.150 -9.935 0.905 1.00 10.00 N ATOM 624 CA THR A 37 0.548 -9.654 -0.485 1.00 10.00 C ATOM 625 C THR A 37 -0.001 -10.780 -1.394 1.00 10.00 C ATOM 626 O THR A 37 0.183 -11.963 -1.092 1.00 50.00 O ATOM 627 CB THR A 37 2.114 -9.526 -0.630 1.00 50.00 C ATOM 628 OG1 THR A 37 2.771 -10.675 -0.081 1.00 50.00 O ATOM 629 CG2 THR A 37 2.677 -8.268 0.059 1.00 50.00 C ATOM 0 H THR A 37 0.604 -10.759 1.299 1.00 10.00 H new ATOM 0 HA THR A 37 0.127 -8.695 -0.788 1.00 10.00 H new ATOM 0 HB THR A 37 2.310 -9.449 -1.700 1.00 50.00 H new ATOM 0 HG1 THR A 37 2.190 -11.459 -0.172 1.00 50.00 H new ATOM 0 HG21 THR A 37 3.758 -8.233 -0.074 1.00 50.00 H new ATOM 0 HG22 THR A 37 2.228 -7.379 -0.384 1.00 50.00 H new ATOM 0 HG23 THR A 37 2.443 -8.301 1.123 1.00 50.00 H new ATOM 637 N THR A 38 -0.700 -10.403 -2.484 1.00 10.00 N ATOM 638 CA THR A 38 -1.305 -11.345 -3.462 1.00 10.00 C ATOM 639 C THR A 38 -0.962 -10.869 -4.913 1.00 10.00 C ATOM 640 O THR A 38 -0.450 -9.741 -5.076 1.00 50.00 O ATOM 641 CB THR A 38 -2.876 -11.484 -3.233 1.00 50.00 C ATOM 642 OG1 THR A 38 -3.522 -10.211 -3.224 1.00 50.00 O ATOM 643 CG2 THR A 38 -3.217 -12.206 -1.918 1.00 50.00 C ATOM 0 H THR A 38 -0.865 -9.424 -2.717 1.00 10.00 H new ATOM 0 HA THR A 38 -0.884 -12.340 -3.315 1.00 10.00 H new ATOM 0 HB THR A 38 -3.240 -12.079 -4.071 1.00 50.00 H new ATOM 0 HG1 THR A 38 -2.856 -9.505 -3.359 1.00 50.00 H new ATOM 0 HG21 THR A 38 -4.300 -12.274 -1.811 1.00 50.00 H new ATOM 0 HG22 THR A 38 -2.790 -13.209 -1.932 1.00 50.00 H new ATOM 0 HG23 THR A 38 -2.804 -11.647 -1.078 1.00 50.00 H new ATOM 651 N PRO A 39 -1.147 -11.739 -5.979 1.00 10.00 N ATOM 652 CA PRO A 39 -0.874 -11.372 -7.402 1.00 10.00 C ATOM 653 C PRO A 39 -1.466 -9.994 -7.812 1.00 10.00 C ATOM 654 O PRO A 39 -2.691 -9.830 -7.878 1.00 50.00 O ATOM 655 CB PRO A 39 -1.529 -12.545 -8.214 1.00 50.00 C ATOM 656 CG PRO A 39 -2.302 -13.354 -7.205 1.00 50.00 C ATOM 657 CD PRO A 39 -1.572 -13.163 -5.899 1.00 50.00 C ATOM 0 HA PRO A 39 0.194 -11.256 -7.588 1.00 10.00 H new ATOM 0 HB2 PRO A 39 -2.186 -12.162 -8.995 1.00 50.00 H new ATOM 0 HB3 PRO A 39 -0.770 -13.153 -8.705 1.00 50.00 H new ATOM 0 HG2 PRO A 39 -3.334 -13.011 -7.133 1.00 50.00 H new ATOM 0 HG3 PRO A 39 -2.335 -14.406 -7.487 1.00 50.00 H new ATOM 0 HD2 PRO A 39 -2.219 -13.347 -5.041 1.00 50.00 H new ATOM 0 HD3 PRO A 39 -0.720 -13.837 -5.807 1.00 50.00 H new ATOM 665 N THR A 40 -0.556 -9.005 -8.011 1.00 10.00 N ATOM 666 CA THR A 40 -0.853 -7.621 -8.478 1.00 10.00 C ATOM 667 C THR A 40 -1.884 -6.870 -7.592 1.00 10.00 C ATOM 668 O THR A 40 -2.455 -5.856 -8.019 1.00 50.00 O ATOM 669 CB THR A 40 -1.284 -7.579 -10.001 1.00 50.00 C ATOM 670 OG1 THR A 40 -2.565 -8.214 -10.203 1.00 50.00 O ATOM 671 CG2 THR A 40 -0.235 -8.262 -10.912 1.00 50.00 C ATOM 0 H THR A 40 0.440 -9.152 -7.846 1.00 10.00 H new ATOM 0 HA THR A 40 0.091 -7.085 -8.378 1.00 10.00 H new ATOM 0 HB THR A 40 -1.357 -6.526 -10.272 1.00 50.00 H new ATOM 0 HG1 THR A 40 -2.816 -8.708 -9.395 1.00 50.00 H new ATOM 0 HG21 THR A 40 -0.567 -8.213 -11.949 1.00 50.00 H new ATOM 0 HG22 THR A 40 0.722 -7.750 -10.812 1.00 50.00 H new ATOM 0 HG23 THR A 40 -0.121 -9.305 -10.617 1.00 50.00 H new ATOM 679 N ALA A 41 -2.059 -7.332 -6.342 1.00 10.00 N ATOM 680 CA ALA A 41 -3.053 -6.782 -5.397 1.00 10.00 C ATOM 681 C ALA A 41 -2.538 -6.978 -3.970 1.00 10.00 C ATOM 682 O ALA A 41 -1.977 -8.021 -3.661 1.00 50.00 O ATOM 683 CB ALA A 41 -4.415 -7.474 -5.592 1.00 50.00 C ATOM 0 H ALA A 41 -1.513 -8.102 -5.954 1.00 10.00 H new ATOM 0 HA ALA A 41 -3.193 -5.717 -5.584 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -5.138 -7.059 -4.889 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -4.764 -7.309 -6.611 1.00 50.00 H new ATOM 0 HB3 ALA A 41 -4.308 -8.544 -5.413 1.00 50.00 H new ATOM 689 N LEU A 42 -2.709 -5.978 -3.102 1.00 10.00 N ATOM 690 CA LEU A 42 -2.169 -6.006 -1.731 1.00 10.00 C ATOM 691 C LEU A 42 -3.290 -5.699 -0.737 1.00 10.00 C ATOM 692 O LEU A 42 -4.019 -4.709 -0.904 1.00 50.00 O ATOM 693 CB LEU A 42 -1.017 -4.961 -1.569 1.00 50.00 C ATOM 694 CG LEU A 42 0.181 -5.068 -2.569 1.00 50.00 C ATOM 695 CD1 LEU A 42 1.271 -4.028 -2.252 1.00 50.00 C ATOM 696 CD2 LEU A 42 0.775 -6.489 -2.612 1.00 50.00 C ATOM 0 H LEU A 42 -3.224 -5.126 -3.324 1.00 10.00 H new ATOM 0 HA LEU A 42 -1.764 -6.998 -1.534 1.00 10.00 H new ATOM 0 HB2 LEU A 42 -1.448 -3.964 -1.661 1.00 50.00 H new ATOM 0 HB3 LEU A 42 -0.622 -5.045 -0.556 1.00 50.00 H new ATOM 0 HG LEU A 42 -0.216 -4.852 -3.561 1.00 50.00 H new ATOM 0 HD11 LEU A 42 2.089 -4.129 -2.965 1.00 50.00 H new ATOM 0 HD12 LEU A 42 0.849 -3.025 -2.324 1.00 50.00 H new ATOM 0 HD13 LEU A 42 1.648 -4.192 -1.242 1.00 50.00 H new ATOM 0 HD21 LEU A 42 1.604 -6.516 -3.319 1.00 50.00 H new ATOM 0 HD22 LEU A 42 1.135 -6.763 -1.620 1.00 50.00 H new ATOM 0 HD23 LEU A 42 0.007 -7.195 -2.927 1.00 50.00 H new ATOM 708 N LYS A 43 -3.442 -6.554 0.286 1.00 10.00 N ATOM 709 CA LYS A 43 -4.300 -6.250 1.427 1.00 10.00 C ATOM 710 C LYS A 43 -3.458 -5.456 2.421 1.00 10.00 C ATOM 711 O LYS A 43 -2.548 -5.997 3.059 1.00 50.00 O ATOM 712 CB LYS A 43 -4.860 -7.530 2.095 1.00 50.00 C ATOM 713 CG LYS A 43 -5.833 -7.227 3.260 1.00 50.00 C ATOM 714 CD LYS A 43 -6.538 -8.480 3.820 1.00 50.00 C ATOM 715 CE LYS A 43 -7.598 -8.123 4.876 1.00 50.00 C ATOM 716 NZ LYS A 43 -8.601 -7.139 4.367 1.00 75.00 N ATOM 0 H LYS A 43 -2.978 -7.461 0.340 1.00 10.00 H new ATOM 0 HA LYS A 43 -5.165 -5.678 1.092 1.00 10.00 H new ATOM 0 HB2 LYS A 43 -5.376 -8.129 1.345 1.00 50.00 H new ATOM 0 HB3 LYS A 43 -4.031 -8.131 2.468 1.00 50.00 H new ATOM 0 HG2 LYS A 43 -5.282 -6.741 4.065 1.00 50.00 H new ATOM 0 HG3 LYS A 43 -6.587 -6.519 2.917 1.00 50.00 H new ATOM 0 HD2 LYS A 43 -7.010 -9.026 3.003 1.00 50.00 H new ATOM 0 HD3 LYS A 43 -5.797 -9.146 4.262 1.00 50.00 H new ATOM 0 HE2 LYS A 43 -8.112 -9.031 5.192 1.00 50.00 H new ATOM 0 HE3 LYS A 43 -7.105 -7.712 5.757 1.00 50.00 H new ATOM 0 HZ1 LYS A 43 -9.303 -6.944 5.109 1.00 75.00 H new ATOM 0 HZ2 LYS A 43 -8.119 -6.256 4.105 1.00 75.00 H new ATOM 0 HZ3 LYS A 43 -9.080 -7.532 3.532 1.00 75.00 H new ATOM 730 N VAL A 44 -3.754 -4.161 2.506 1.00 10.00 N ATOM 731 CA VAL A 44 -3.038 -3.218 3.370 1.00 10.00 C ATOM 732 C VAL A 44 -3.922 -2.897 4.597 1.00 10.00 C ATOM 733 O VAL A 44 -5.136 -3.133 4.573 1.00 50.00 O ATOM 734 CB VAL A 44 -2.666 -1.909 2.554 1.00 50.00 C ATOM 735 CG1 VAL A 44 -1.748 -0.970 3.353 1.00 50.00 C ATOM 736 CG2 VAL A 44 -2.026 -2.247 1.178 1.00 50.00 C ATOM 0 H VAL A 44 -4.507 -3.729 1.971 1.00 10.00 H new ATOM 0 HA VAL A 44 -2.104 -3.658 3.721 1.00 10.00 H new ATOM 0 HB VAL A 44 -3.605 -1.386 2.373 1.00 50.00 H new ATOM 0 HG11 VAL A 44 -1.520 -0.088 2.755 1.00 50.00 H new ATOM 0 HG12 VAL A 44 -2.250 -0.666 4.272 1.00 50.00 H new ATOM 0 HG13 VAL A 44 -0.822 -1.490 3.600 1.00 50.00 H new ATOM 0 HG21 VAL A 44 -1.786 -1.323 0.651 1.00 50.00 H new ATOM 0 HG22 VAL A 44 -1.114 -2.824 1.333 1.00 50.00 H new ATOM 0 HG23 VAL A 44 -2.728 -2.832 0.584 1.00 50.00 H new ATOM 746 N ASP A 45 -3.306 -2.402 5.669 1.00 10.00 N ATOM 747 CA ASP A 45 -4.010 -1.994 6.890 1.00 10.00 C ATOM 748 C ASP A 45 -4.901 -0.775 6.587 1.00 10.00 C ATOM 749 O ASP A 45 -4.432 0.208 5.994 1.00 50.00 O ATOM 750 CB ASP A 45 -2.969 -1.657 7.982 1.00 50.00 C ATOM 751 CG ASP A 45 -3.567 -1.443 9.383 1.00 50.00 C ATOM 752 OD1 ASP A 45 -4.112 -0.348 9.650 1.00 50.00 O ATOM 753 OD2 ASP A 45 -3.481 -2.365 10.228 1.00 50.00 O ATOM 0 H ASP A 45 -2.296 -2.271 5.718 1.00 10.00 H new ATOM 0 HA ASP A 45 -4.646 -2.804 7.247 1.00 10.00 H new ATOM 0 HB2 ASP A 45 -2.238 -2.464 8.031 1.00 50.00 H new ATOM 0 HB3 ASP A 45 -2.430 -0.756 7.688 1.00 50.00 H new ATOM 758 N GLY A 46 -6.184 -0.866 6.976 1.00 10.00 N ATOM 759 CA GLY A 46 -7.179 0.176 6.699 1.00 10.00 C ATOM 760 C GLY A 46 -7.860 0.007 5.341 1.00 10.00 C ATOM 761 O GLY A 46 -8.776 0.770 5.005 1.00 50.00 O ATOM 0 H GLY A 46 -6.557 -1.664 7.490 1.00 10.00 H new ATOM 0 HA2 GLY A 46 -7.936 0.165 7.483 1.00 10.00 H new ATOM 0 HA3 GLY A 46 -6.695 1.152 6.737 1.00 10.00 H new ATOM 765 N ILE A 47 -7.406 -0.988 4.558 1.00 10.00 N ATOM 766 CA ILE A 47 -7.972 -1.318 3.239 1.00 10.00 C ATOM 767 C ILE A 47 -8.992 -2.456 3.389 1.00 10.00 C ATOM 768 O ILE A 47 -8.747 -3.415 4.133 1.00 50.00 O ATOM 769 CB ILE A 47 -6.816 -1.690 2.229 1.00 50.00 C ATOM 770 CG1 ILE A 47 -5.927 -0.434 1.951 1.00 50.00 C ATOM 771 CG2 ILE A 47 -7.327 -2.337 0.917 1.00 50.00 C ATOM 772 CD1 ILE A 47 -6.665 0.808 1.466 1.00 50.00 C ATOM 0 H ILE A 47 -6.628 -1.591 4.826 1.00 10.00 H new ATOM 0 HA ILE A 47 -8.492 -0.451 2.831 1.00 10.00 H new ATOM 0 HB ILE A 47 -6.206 -2.458 2.705 1.00 50.00 H new ATOM 0 HG12 ILE A 47 -5.392 -0.181 2.867 1.00 50.00 H new ATOM 0 HG13 ILE A 47 -5.177 -0.701 1.207 1.00 50.00 H new ATOM 0 HG21 ILE A 47 -6.480 -2.566 0.270 1.00 50.00 H new ATOM 0 HG22 ILE A 47 -7.865 -3.256 1.150 1.00 50.00 H new ATOM 0 HG23 ILE A 47 -7.996 -1.644 0.406 1.00 50.00 H new ATOM 0 HD11 ILE A 47 -5.951 1.616 1.306 1.00 50.00 H new ATOM 0 HD12 ILE A 47 -7.177 0.585 0.530 1.00 50.00 H new ATOM 0 HD13 ILE A 47 -7.396 1.113 2.215 1.00 50.00 H new ATOM 784 N ALA A 48 -10.135 -2.322 2.683 1.00 10.00 N ATOM 785 CA ALA A 48 -11.274 -3.247 2.780 1.00 10.00 C ATOM 786 C ALA A 48 -10.861 -4.690 2.421 1.00 10.00 C ATOM 787 O ALA A 48 -11.117 -5.623 3.197 1.00 50.00 O ATOM 788 CB ALA A 48 -12.435 -2.756 1.890 1.00 50.00 C ATOM 0 H ALA A 48 -10.290 -1.559 2.024 1.00 10.00 H new ATOM 0 HA ALA A 48 -11.617 -3.261 3.815 1.00 10.00 H new ATOM 0 HB1 ALA A 48 -13.273 -3.449 1.970 1.00 50.00 H new ATOM 0 HB2 ALA A 48 -12.751 -1.765 2.217 1.00 50.00 H new ATOM 0 HB3 ALA A 48 -12.103 -2.706 0.853 1.00 50.00 H new ATOM 794 N ALA A 49 -10.190 -4.864 1.261 1.00 10.00 N ATOM 795 CA ALA A 49 -9.644 -6.172 0.857 1.00 10.00 C ATOM 796 C ALA A 49 -8.385 -6.042 -0.018 1.00 10.00 C ATOM 797 O ALA A 49 -7.341 -6.586 0.331 1.00 50.00 O ATOM 798 CB ALA A 49 -10.722 -7.002 0.147 1.00 50.00 C ATOM 0 H ALA A 49 -10.015 -4.115 0.591 1.00 10.00 H new ATOM 0 HA ALA A 49 -9.338 -6.690 1.766 1.00 10.00 H new ATOM 0 HB1 ALA A 49 -10.305 -7.966 -0.146 1.00 50.00 H new ATOM 0 HB2 ALA A 49 -11.563 -7.161 0.822 1.00 50.00 H new ATOM 0 HB3 ALA A 49 -11.065 -6.470 -0.740 1.00 50.00 H new ATOM 804 N TRP A 50 -8.465 -5.314 -1.152 1.00 10.00 N ATOM 805 CA TRP A 50 -7.340 -5.249 -2.128 1.00 10.00 C ATOM 806 C TRP A 50 -7.176 -3.837 -2.718 1.00 10.00 C ATOM 807 O TRP A 50 -8.162 -3.163 -3.038 1.00 50.00 O ATOM 808 CB TRP A 50 -7.527 -6.270 -3.298 1.00 50.00 C ATOM 809 CG TRP A 50 -7.505 -7.736 -2.895 1.00 50.00 C ATOM 810 CD1 TRP A 50 -6.402 -8.495 -2.594 1.00 50.00 C ATOM 811 CD2 TRP A 50 -8.633 -8.633 -2.803 1.00 50.00 C ATOM 812 NE1 TRP A 50 -6.779 -9.783 -2.295 1.00 50.00 N ATOM 813 CE2 TRP A 50 -8.140 -9.895 -2.421 1.00 50.00 C ATOM 814 CE3 TRP A 50 -10.008 -8.486 -3.002 1.00 50.00 C ATOM 815 CZ2 TRP A 50 -8.973 -10.997 -2.225 1.00 50.00 C ATOM 816 CZ3 TRP A 50 -10.835 -9.579 -2.809 1.00 50.00 C ATOM 817 CH2 TRP A 50 -10.315 -10.822 -2.425 1.00 50.00 C ATOM 0 H TRP A 50 -9.283 -4.767 -1.418 1.00 10.00 H new ATOM 0 HA TRP A 50 -6.441 -5.508 -1.569 1.00 10.00 H new ATOM 0 HB2 TRP A 50 -8.476 -6.061 -3.792 1.00 50.00 H new ATOM 0 HB3 TRP A 50 -6.741 -6.101 -4.034 1.00 50.00 H new ATOM 0 HD1 TRP A 50 -5.385 -8.133 -2.592 1.00 50.00 H new ATOM 0 HE1 TRP A 50 -6.147 -10.536 -2.023 1.00 50.00 H new ATOM 0 HE3 TRP A 50 -10.420 -7.534 -3.302 1.00 50.00 H new ATOM 0 HZ2 TRP A 50 -8.572 -11.954 -1.926 1.00 50.00 H new ATOM 0 HZ3 TRP A 50 -11.899 -9.472 -2.957 1.00 50.00 H new ATOM 0 HH2 TRP A 50 -10.986 -11.657 -2.284 1.00 50.00 H new ATOM 828 N ILE A 51 -5.909 -3.411 -2.838 1.00 10.00 N ATOM 829 CA ILE A 51 -5.479 -2.278 -3.676 1.00 10.00 C ATOM 830 C ILE A 51 -4.473 -2.824 -4.694 1.00 10.00 C ATOM 831 O ILE A 51 -3.504 -3.482 -4.295 1.00 50.00 O ATOM 832 CB ILE A 51 -4.812 -1.104 -2.842 1.00 50.00 C ATOM 833 CG1 ILE A 51 -5.838 -0.461 -1.860 1.00 50.00 C ATOM 834 CG2 ILE A 51 -4.166 -0.024 -3.759 1.00 50.00 C ATOM 835 CD1 ILE A 51 -7.052 0.178 -2.511 1.00 50.00 C ATOM 0 H ILE A 51 -5.135 -3.855 -2.343 1.00 10.00 H new ATOM 0 HA ILE A 51 -6.357 -1.847 -4.157 1.00 10.00 H new ATOM 0 HB ILE A 51 -4.008 -1.548 -2.255 1.00 50.00 H new ATOM 0 HG12 ILE A 51 -6.181 -1.229 -1.166 1.00 50.00 H new ATOM 0 HG13 ILE A 51 -5.323 0.296 -1.269 1.00 50.00 H new ATOM 0 HG21 ILE A 51 -3.723 0.758 -3.143 1.00 50.00 H new ATOM 0 HG22 ILE A 51 -3.392 -0.484 -4.374 1.00 50.00 H new ATOM 0 HG23 ILE A 51 -4.930 0.411 -4.403 1.00 50.00 H new ATOM 0 HD11 ILE A 51 -7.701 0.595 -1.741 1.00 50.00 H new ATOM 0 HD12 ILE A 51 -6.728 0.974 -3.182 1.00 50.00 H new ATOM 0 HD13 ILE A 51 -7.599 -0.575 -3.078 1.00 50.00 H new ATOM 847 N HIS A 52 -4.709 -2.556 -5.994 1.00 10.00 N ATOM 848 CA HIS A 52 -3.801 -2.972 -7.069 1.00 10.00 C ATOM 849 C HIS A 52 -2.388 -2.400 -6.793 1.00 10.00 C ATOM 850 O HIS A 52 -2.229 -1.176 -6.672 1.00 50.00 O ATOM 851 CB HIS A 52 -4.333 -2.509 -8.445 1.00 50.00 C ATOM 852 CG HIS A 52 -3.590 -3.080 -9.623 1.00 50.00 C ATOM 853 ND1 HIS A 52 -2.395 -2.573 -10.082 1.00 50.00 N ATOM 854 CD2 HIS A 52 -3.863 -4.146 -10.407 1.00 50.00 C ATOM 855 CE1 HIS A 52 -1.976 -3.296 -11.099 1.00 50.00 C ATOM 856 NE2 HIS A 52 -2.849 -4.257 -11.313 1.00 50.00 N ATOM 0 H HIS A 52 -5.531 -2.048 -6.322 1.00 10.00 H new ATOM 0 HA HIS A 52 -3.743 -4.060 -7.093 1.00 10.00 H new ATOM 0 HB2 HIS A 52 -5.384 -2.785 -8.526 1.00 50.00 H new ATOM 0 HB3 HIS A 52 -4.284 -1.421 -8.493 1.00 50.00 H new ATOM 0 HD2 HIS A 52 -4.725 -4.792 -10.331 1.00 50.00 H new ATOM 0 HE1 HIS A 52 -1.070 -3.129 -11.662 1.00 50.00 H new ATOM 0 HE2 HIS A 52 -2.779 -4.970 -12.039 1.00 50.00 H new ATOM 865 N ALA A 53 -1.394 -3.316 -6.715 1.00 10.00 N ATOM 866 CA ALA A 53 -0.024 -3.069 -6.190 1.00 10.00 C ATOM 867 C ALA A 53 0.715 -1.879 -6.841 1.00 10.00 C ATOM 868 O ALA A 53 1.637 -1.329 -6.241 1.00 50.00 O ATOM 869 CB ALA A 53 0.815 -4.367 -6.308 1.00 50.00 C ATOM 0 H ALA A 53 -1.525 -4.279 -7.025 1.00 10.00 H new ATOM 0 HA ALA A 53 -0.145 -2.783 -5.145 1.00 10.00 H new ATOM 0 HB1 ALA A 53 1.819 -4.187 -5.924 1.00 50.00 H new ATOM 0 HB2 ALA A 53 0.341 -5.160 -5.729 1.00 50.00 H new ATOM 0 HB3 ALA A 53 0.875 -4.667 -7.354 1.00 50.00 H new ATOM 875 N ALA A 54 0.284 -1.486 -8.052 1.00 10.00 N ATOM 876 CA ALA A 54 0.917 -0.404 -8.839 1.00 10.00 C ATOM 877 C ALA A 54 0.748 0.995 -8.202 1.00 10.00 C ATOM 878 O ALA A 54 1.524 1.911 -8.504 1.00 50.00 O ATOM 879 CB ALA A 54 0.363 -0.430 -10.268 1.00 50.00 C ATOM 0 H ALA A 54 -0.518 -1.910 -8.518 1.00 10.00 H new ATOM 0 HA ALA A 54 1.991 -0.591 -8.853 1.00 10.00 H new ATOM 0 HB1 ALA A 54 0.826 0.365 -10.852 1.00 50.00 H new ATOM 0 HB2 ALA A 54 0.585 -1.394 -10.727 1.00 50.00 H new ATOM 0 HB3 ALA A 54 -0.716 -0.280 -10.243 1.00 50.00 H new ATOM 885 N HIS A 55 -0.274 1.150 -7.340 1.00 10.00 N ATOM 886 CA HIS A 55 -0.517 2.414 -6.596 1.00 10.00 C ATOM 887 C HIS A 55 0.266 2.441 -5.276 1.00 10.00 C ATOM 888 O HIS A 55 0.374 3.484 -4.634 1.00 50.00 O ATOM 889 CB HIS A 55 -2.032 2.604 -6.314 1.00 50.00 C ATOM 890 CG HIS A 55 -2.861 2.678 -7.561 1.00 50.00 C ATOM 891 ND1 HIS A 55 -2.622 3.600 -8.556 1.00 50.00 N ATOM 892 CD2 HIS A 55 -3.896 1.924 -7.994 1.00 50.00 C ATOM 893 CE1 HIS A 55 -3.471 3.409 -9.541 1.00 50.00 C ATOM 894 NE2 HIS A 55 -4.256 2.402 -9.224 1.00 50.00 N ATOM 0 H HIS A 55 -0.952 0.415 -7.136 1.00 10.00 H new ATOM 0 HA HIS A 55 -0.168 3.235 -7.222 1.00 10.00 H new ATOM 0 HB2 HIS A 55 -2.387 1.777 -5.698 1.00 50.00 H new ATOM 0 HB3 HIS A 55 -2.175 3.517 -5.736 1.00 50.00 H new ATOM 0 HD2 HIS A 55 -4.353 1.099 -7.468 1.00 50.00 H new ATOM 0 HE1 HIS A 55 -3.516 3.982 -10.456 1.00 50.00 H new ATOM 0 HE2 HIS A 55 -5.012 2.036 -9.803 1.00 50.00 H new ATOM 903 N VAL A 56 0.804 1.279 -4.883 1.00 10.00 N ATOM 904 CA VAL A 56 1.509 1.093 -3.610 1.00 10.00 C ATOM 905 C VAL A 56 3.035 1.098 -3.851 1.00 10.00 C ATOM 906 O VAL A 56 3.517 0.534 -4.840 1.00 50.00 O ATOM 907 CB VAL A 56 1.056 -0.250 -2.924 1.00 50.00 C ATOM 908 CG1 VAL A 56 1.740 -0.439 -1.563 1.00 50.00 C ATOM 909 CG2 VAL A 56 -0.486 -0.316 -2.780 1.00 50.00 C ATOM 0 H VAL A 56 0.761 0.431 -5.448 1.00 10.00 H new ATOM 0 HA VAL A 56 1.259 1.916 -2.940 1.00 10.00 H new ATOM 0 HB VAL A 56 1.368 -1.069 -3.572 1.00 50.00 H new ATOM 0 HG11 VAL A 56 1.406 -1.375 -1.115 1.00 50.00 H new ATOM 0 HG12 VAL A 56 2.821 -0.467 -1.700 1.00 50.00 H new ATOM 0 HG13 VAL A 56 1.479 0.391 -0.906 1.00 50.00 H new ATOM 0 HG21 VAL A 56 -0.767 -1.255 -2.303 1.00 50.00 H new ATOM 0 HG22 VAL A 56 -0.830 0.519 -2.169 1.00 50.00 H new ATOM 0 HG23 VAL A 56 -0.946 -0.258 -3.766 1.00 50.00 H new ATOM 919 N LYS A 57 3.783 1.744 -2.940 1.00 10.00 N ATOM 920 CA LYS A 57 5.245 1.896 -3.039 1.00 10.00 C ATOM 921 C LYS A 57 5.883 1.693 -1.647 1.00 10.00 C ATOM 922 O LYS A 57 5.436 2.293 -0.668 1.00 50.00 O ATOM 923 CB LYS A 57 5.565 3.295 -3.653 1.00 50.00 C ATOM 924 CG LYS A 57 4.929 4.505 -2.910 1.00 50.00 C ATOM 925 CD LYS A 57 5.050 5.839 -3.681 1.00 50.00 C ATOM 926 CE LYS A 57 6.490 6.185 -4.101 1.00 50.00 C ATOM 927 NZ LYS A 57 7.405 6.337 -2.937 1.00 75.00 N ATOM 0 H LYS A 57 3.386 2.179 -2.107 1.00 10.00 H new ATOM 0 HA LYS A 57 5.673 1.139 -3.697 1.00 10.00 H new ATOM 0 HB2 LYS A 57 6.647 3.428 -3.671 1.00 50.00 H new ATOM 0 HB3 LYS A 57 5.226 3.306 -4.689 1.00 50.00 H new ATOM 0 HG2 LYS A 57 3.875 4.295 -2.727 1.00 50.00 H new ATOM 0 HG3 LYS A 57 5.406 4.614 -1.936 1.00 50.00 H new ATOM 0 HD2 LYS A 57 4.423 5.791 -4.571 1.00 50.00 H new ATOM 0 HD3 LYS A 57 4.659 6.644 -3.059 1.00 50.00 H new ATOM 0 HE2 LYS A 57 6.871 5.403 -4.758 1.00 50.00 H new ATOM 0 HE3 LYS A 57 6.484 7.110 -4.677 1.00 50.00 H new ATOM 0 HZ1 LYS A 57 8.361 6.569 -3.275 1.00 75.00 H new ATOM 0 HZ2 LYS A 57 7.060 7.101 -2.322 1.00 75.00 H new ATOM 0 HZ3 LYS A 57 7.435 5.447 -2.400 1.00 75.00 H new ATOM 941 N ALA A 58 6.916 0.829 -1.560 1.00 10.00 N ATOM 942 CA ALA A 58 7.512 0.400 -0.271 1.00 10.00 C ATOM 943 C ALA A 58 8.239 1.556 0.454 1.00 10.00 C ATOM 944 O ALA A 58 9.112 2.213 -0.120 1.00 50.00 O ATOM 945 CB ALA A 58 8.471 -0.770 -0.494 1.00 50.00 C ATOM 0 H ALA A 58 7.361 0.409 -2.376 1.00 10.00 H new ATOM 0 HA ALA A 58 6.692 0.080 0.372 1.00 10.00 H new ATOM 0 HB1 ALA A 58 8.901 -1.075 0.460 1.00 50.00 H new ATOM 0 HB2 ALA A 58 7.928 -1.608 -0.931 1.00 50.00 H new ATOM 0 HB3 ALA A 58 9.269 -0.463 -1.170 1.00 50.00 H new ATOM 951 N ALA A 59 7.864 1.778 1.721 1.00 10.00 N ATOM 952 CA ALA A 59 8.418 2.843 2.583 1.00 10.00 C ATOM 953 C ALA A 59 9.295 2.255 3.706 1.00 10.00 C ATOM 954 O ALA A 59 9.187 1.075 4.046 1.00 50.00 O ATOM 955 CB ALA A 59 7.264 3.655 3.185 1.00 50.00 C ATOM 0 H ALA A 59 7.154 1.214 2.189 1.00 10.00 H new ATOM 0 HA ALA A 59 9.049 3.491 1.975 1.00 10.00 H new ATOM 0 HB1 ALA A 59 7.667 4.442 3.822 1.00 50.00 H new ATOM 0 HB2 ALA A 59 6.677 4.102 2.383 1.00 50.00 H new ATOM 0 HB3 ALA A 59 6.628 2.998 3.778 1.00 50.00 H new