USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 276 hydrogens (5 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 LYS NZ :NH3+ -167:sc= -0.0118 (180deg=-0.183) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -167:sc= 0.656 (180deg=0.485) USER MOD Single : A 11 ASN :FLIP amide:sc=-0.00779 F(o=-0.94,f=-0.0078) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00181 USER MOD Single : A 16 LYS NZ :NH3+ 166:sc= -0.0409 (180deg=-0.28) USER MOD Single : A 20 TYR OH : rot 180:sc=-0.00879 USER MOD Single : A 22 LYS NZ :NH3+ -136:sc= 1.04 (180deg=0.425) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= -0.078 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 14.906 -3.059 3.640 1.00 0.00 C HETATM 2 O ACE A 0 14.745 -2.716 4.812 1.00 0.00 O HETATM 3 CH3 ACE A 0 15.382 -2.070 2.613 1.00 0.00 C HETATM 0 H1 ACE A 0 16.323 -2.415 2.184 1.00 0.00 H new HETATM 0 H2 ACE A 0 14.636 -1.977 1.824 1.00 0.00 H new HETATM 0 H3 ACE A 0 15.533 -1.099 3.085 1.00 0.00 H new ATOM 7 N PRO A 1 14.649 -4.309 3.226 1.00 0.00 N ATOM 8 CA PRO A 1 13.536 -4.639 2.329 1.00 0.00 C ATOM 9 C PRO A 1 12.209 -4.127 2.877 1.00 0.00 C ATOM 10 O PRO A 1 11.759 -4.561 3.939 1.00 0.00 O ATOM 11 CB PRO A 1 13.541 -6.173 2.295 1.00 0.00 C ATOM 12 CG PRO A 1 14.923 -6.568 2.671 1.00 0.00 C ATOM 13 CD PRO A 1 15.424 -5.500 3.611 1.00 0.00 C ATOM 0 HA PRO A 1 13.649 -4.184 1.345 1.00 0.00 H new ATOM 0 HB2 PRO A 1 12.811 -6.584 2.992 1.00 0.00 H new ATOM 0 HB3 PRO A 1 13.281 -6.545 1.304 1.00 0.00 H new ATOM 0 HG2 PRO A 1 14.931 -7.546 3.153 1.00 0.00 H new ATOM 0 HG3 PRO A 1 15.560 -6.641 1.790 1.00 0.00 H new ATOM 0 HD2 PRO A 1 15.253 -5.770 4.653 1.00 0.00 H new ATOM 0 HD3 PRO A 1 16.495 -5.335 3.496 1.00 0.00 H new ATOM 21 N PRO A 2 11.572 -3.192 2.165 1.00 0.00 N ATOM 22 CA PRO A 2 10.330 -2.575 2.624 1.00 0.00 C ATOM 23 C PRO A 2 9.157 -3.545 2.586 1.00 0.00 C ATOM 24 O PRO A 2 9.054 -4.379 1.684 1.00 0.00 O ATOM 25 CB PRO A 2 10.112 -1.421 1.645 1.00 0.00 C ATOM 26 CG PRO A 2 10.883 -1.773 0.421 1.00 0.00 C ATOM 27 CD PRO A 2 12.008 -2.676 0.853 1.00 0.00 C ATOM 0 HA PRO A 2 10.397 -2.252 3.663 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.053 -1.297 1.417 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.460 -0.479 2.068 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.244 -2.274 -0.306 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.272 -0.876 -0.061 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.167 -3.485 0.139 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.949 -2.131 0.932 1.00 0.00 H new ATOM 35 N LYS A 3 8.282 -3.443 3.572 1.00 0.00 N ATOM 36 CA LYS A 3 7.125 -4.318 3.649 1.00 0.00 C ATOM 37 C LYS A 3 5.962 -3.714 2.877 1.00 0.00 C ATOM 38 O LYS A 3 5.593 -2.560 3.092 1.00 0.00 O ATOM 39 CB LYS A 3 6.728 -4.559 5.109 1.00 0.00 C ATOM 40 CG LYS A 3 5.536 -5.491 5.285 1.00 0.00 C ATOM 41 CD LYS A 3 5.803 -6.863 4.686 1.00 0.00 C ATOM 42 CE LYS A 3 4.631 -7.807 4.902 1.00 0.00 C ATOM 43 NZ LYS A 3 4.401 -8.091 6.343 1.00 0.00 N ATOM 0 H LYS A 3 8.351 -2.764 4.330 1.00 0.00 H new ATOM 0 HA LYS A 3 7.384 -5.278 3.202 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.583 -4.975 5.642 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.498 -3.601 5.574 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.309 -5.595 6.346 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.658 -5.052 4.812 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.998 -6.763 3.618 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.701 -7.288 5.135 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.730 -7.371 4.470 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.817 -8.742 4.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.749 -8.896 6.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.306 -8.322 6.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.986 -7.254 6.800 1.00 0.00 H new ATOM 57 N LYS A 4 5.400 -4.496 1.972 1.00 0.00 N ATOM 58 CA LYS A 4 4.294 -4.041 1.149 1.00 0.00 C ATOM 59 C LYS A 4 2.981 -4.215 1.904 1.00 0.00 C ATOM 60 O LYS A 4 2.733 -5.278 2.478 1.00 0.00 O ATOM 61 CB LYS A 4 4.270 -4.829 -0.168 1.00 0.00 C ATOM 62 CG LYS A 4 3.232 -4.345 -1.173 1.00 0.00 C ATOM 63 CD LYS A 4 3.366 -5.069 -2.505 1.00 0.00 C ATOM 64 CE LYS A 4 3.144 -6.571 -2.362 1.00 0.00 C ATOM 65 NZ LYS A 4 3.381 -7.290 -3.641 1.00 0.00 N ATOM 0 H LYS A 4 5.694 -5.455 1.788 1.00 0.00 H new ATOM 0 HA LYS A 4 4.423 -2.983 0.920 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.257 -4.774 -0.628 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.080 -5.879 0.055 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.232 -4.504 -0.770 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.346 -3.272 -1.328 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.645 -4.662 -3.214 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.358 -4.887 -2.919 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.811 -6.965 -1.595 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.124 -6.757 -2.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.220 -8.308 -3.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.728 -6.932 -4.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.362 -7.134 -3.950 1.00 0.00 H new ATOM 79 N PRO A 5 2.122 -3.183 1.923 1.00 0.00 N ATOM 80 CA PRO A 5 0.861 -3.241 2.650 1.00 0.00 C ATOM 81 C PRO A 5 -0.160 -4.118 1.940 1.00 0.00 C ATOM 82 O PRO A 5 -0.025 -4.416 0.748 1.00 0.00 O ATOM 83 CB PRO A 5 0.378 -1.787 2.697 1.00 0.00 C ATOM 84 CG PRO A 5 1.402 -0.961 1.990 1.00 0.00 C ATOM 85 CD PRO A 5 2.293 -1.900 1.225 1.00 0.00 C ATOM 0 HA PRO A 5 0.989 -3.678 3.641 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.595 -1.689 2.216 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.259 -1.454 3.728 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.923 -0.252 1.315 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.983 -0.378 2.704 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.997 -1.970 0.178 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.332 -1.570 1.241 1.00 0.00 H new ATOM 93 N LYS A 6 -1.168 -4.544 2.678 1.00 0.00 N ATOM 94 CA LYS A 6 -2.219 -5.377 2.126 1.00 0.00 C ATOM 95 C LYS A 6 -3.204 -4.528 1.341 1.00 0.00 C ATOM 96 O LYS A 6 -3.745 -3.548 1.860 1.00 0.00 O ATOM 97 CB LYS A 6 -2.953 -6.108 3.246 1.00 0.00 C ATOM 98 CG LYS A 6 -2.054 -6.977 4.106 1.00 0.00 C ATOM 99 CD LYS A 6 -2.834 -7.594 5.249 1.00 0.00 C ATOM 100 CE LYS A 6 -1.945 -8.421 6.159 1.00 0.00 C ATOM 101 NZ LYS A 6 -2.709 -8.989 7.299 1.00 0.00 N ATOM 0 H LYS A 6 -1.281 -4.325 3.668 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.766 -6.109 1.457 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.449 -5.374 3.882 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.734 -6.731 2.809 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.610 -7.764 3.496 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.233 -6.379 4.501 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.313 -6.805 5.829 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.629 -8.223 4.848 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.489 -9.229 5.587 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.133 -7.800 6.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.071 -9.548 7.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.123 -8.216 7.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.468 -9.601 6.938 1.00 0.00 H new ATOM 115 N LYS A 7 -3.421 -4.893 0.091 1.00 0.00 N ATOM 116 CA LYS A 7 -4.389 -4.201 -0.737 1.00 0.00 C ATOM 117 C LYS A 7 -5.786 -4.740 -0.469 1.00 0.00 C ATOM 118 O LYS A 7 -6.022 -5.943 -0.593 1.00 0.00 O ATOM 119 CB LYS A 7 -4.066 -4.360 -2.229 1.00 0.00 C ATOM 120 CG LYS A 7 -5.125 -3.738 -3.129 1.00 0.00 C ATOM 121 CD LYS A 7 -4.924 -4.111 -4.587 1.00 0.00 C ATOM 122 CE LYS A 7 -6.135 -3.729 -5.426 1.00 0.00 C ATOM 123 NZ LYS A 7 -7.361 -4.457 -4.995 1.00 0.00 N ATOM 0 H LYS A 7 -2.940 -5.664 -0.372 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.344 -3.142 -0.483 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.101 -3.899 -2.439 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.971 -5.420 -2.465 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.113 -4.064 -2.804 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.097 -2.653 -3.025 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.037 -3.609 -4.974 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.745 -5.183 -4.669 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.305 -2.655 -5.350 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.933 -3.947 -6.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.103 -4.343 -5.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.142 -5.467 -4.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.695 -4.069 -4.089 1.00 0.00 H new ATOM 137 N PRO A 8 -6.720 -3.867 -0.070 1.00 0.00 N ATOM 138 CA PRO A 8 -8.130 -4.236 0.067 1.00 0.00 C ATOM 139 C PRO A 8 -8.697 -4.757 -1.252 1.00 0.00 C ATOM 140 O PRO A 8 -8.318 -4.285 -2.330 1.00 0.00 O ATOM 141 CB PRO A 8 -8.810 -2.925 0.472 1.00 0.00 C ATOM 142 CG PRO A 8 -7.728 -2.069 1.024 1.00 0.00 C ATOM 143 CD PRO A 8 -6.474 -2.462 0.300 1.00 0.00 C ATOM 0 HA PRO A 8 -8.284 -5.037 0.790 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.287 -2.450 -0.385 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.589 -3.100 1.214 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.951 -1.013 0.872 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.621 -2.221 2.098 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.305 -1.839 -0.578 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.595 -2.362 0.936 1.00 0.00 H new ATOM 151 N GLY A 9 -9.591 -5.731 -1.165 1.00 0.00 N ATOM 152 CA GLY A 9 -10.117 -6.365 -2.357 1.00 0.00 C ATOM 153 C GLY A 9 -11.235 -5.574 -3.007 1.00 0.00 C ATOM 154 O GLY A 9 -11.412 -4.382 -2.739 1.00 0.00 O ATOM 0 H GLY A 9 -9.963 -6.095 -0.288 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.309 -6.499 -3.076 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.484 -7.359 -2.101 1.00 0.00 H new ATOM 158 N ASP A 10 -12.003 -6.245 -3.855 1.00 0.00 N ATOM 159 CA ASP A 10 -13.078 -5.599 -4.597 1.00 0.00 C ATOM 160 C ASP A 10 -14.293 -5.378 -3.706 1.00 0.00 C ATOM 161 O ASP A 10 -15.181 -4.594 -4.036 1.00 0.00 O ATOM 162 CB ASP A 10 -13.470 -6.436 -5.820 1.00 0.00 C ATOM 163 CG ASP A 10 -14.148 -7.741 -5.453 1.00 0.00 C ATOM 164 OD1 ASP A 10 -13.449 -8.681 -5.022 1.00 0.00 O ATOM 165 OD2 ASP A 10 -15.383 -7.843 -5.616 1.00 0.00 O ATOM 0 H ASP A 10 -11.901 -7.242 -4.047 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.715 -4.629 -4.938 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.137 -5.852 -6.454 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.578 -6.650 -6.408 1.00 0.00 H new ATOM 170 N ASN A 11 -14.321 -6.061 -2.568 1.00 0.00 N ATOM 171 CA ASN A 11 -15.421 -5.925 -1.617 1.00 0.00 C ATOM 172 C ASN A 11 -15.181 -4.756 -0.666 1.00 0.00 C ATOM 173 O ASN A 11 -15.919 -4.568 0.299 1.00 0.00 O ATOM 174 CB ASN A 11 -15.612 -7.214 -0.807 1.00 0.00 C ATOM 175 CG ASN A 11 -16.022 -8.409 -1.653 1.00 0.00 C ATOM 176 OD1 ASN A 11 -16.761 -8.164 -2.721 1.00 0.00 O flip ATOM 177 ND2 ASN A 11 -15.688 -9.549 -1.335 1.00 0.00 N flip ATOM 0 H ASN A 11 -13.594 -6.716 -2.280 1.00 0.00 H new ATOM 0 HA ASN A 11 -16.326 -5.732 -2.193 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -14.682 -7.448 -0.288 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -16.370 -7.044 -0.042 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -15.117 -9.700 -0.503 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -15.982 -10.344 -1.903 1.00 0.00 H new ATOM 184 N ALA A 12 -14.153 -3.970 -0.945 1.00 0.00 N ATOM 185 CA ALA A 12 -13.822 -2.823 -0.117 1.00 0.00 C ATOM 186 C ALA A 12 -14.112 -1.528 -0.859 1.00 0.00 C ATOM 187 O ALA A 12 -14.164 -1.506 -2.090 1.00 0.00 O ATOM 188 CB ALA A 12 -12.365 -2.880 0.312 1.00 0.00 C ATOM 0 H ALA A 12 -13.532 -4.107 -1.742 1.00 0.00 H new ATOM 0 HA ALA A 12 -14.445 -2.852 0.777 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -12.134 -2.013 0.931 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.189 -3.792 0.883 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -11.725 -2.876 -0.571 1.00 0.00 H new ATOM 194 N THR A 13 -14.301 -0.456 -0.108 1.00 0.00 N ATOM 195 CA THR A 13 -14.622 0.836 -0.687 1.00 0.00 C ATOM 196 C THR A 13 -13.352 1.576 -1.097 1.00 0.00 C ATOM 197 O THR A 13 -12.275 1.309 -0.557 1.00 0.00 O ATOM 198 CB THR A 13 -15.416 1.699 0.310 1.00 0.00 C ATOM 199 OG1 THR A 13 -14.716 1.783 1.559 1.00 0.00 O ATOM 200 CG2 THR A 13 -16.800 1.122 0.537 1.00 0.00 C ATOM 0 H THR A 13 -14.237 -0.456 0.910 1.00 0.00 H new ATOM 0 HA THR A 13 -15.233 0.659 -1.572 1.00 0.00 H new ATOM 0 HB THR A 13 -15.519 2.699 -0.112 1.00 0.00 H new ATOM 0 HG1 THR A 13 -15.229 2.336 2.185 1.00 0.00 H new ATOM 0 HG21 THR A 13 -17.343 1.748 1.245 1.00 0.00 H new ATOM 0 HG22 THR A 13 -17.341 1.090 -0.409 1.00 0.00 H new ATOM 0 HG23 THR A 13 -16.712 0.112 0.938 1.00 0.00 H new ATOM 208 N PRO A 14 -13.452 2.515 -2.059 1.00 0.00 N ATOM 209 CA PRO A 14 -12.318 3.358 -2.464 1.00 0.00 C ATOM 210 C PRO A 14 -11.711 4.102 -1.279 1.00 0.00 C ATOM 211 O PRO A 14 -10.533 4.459 -1.288 1.00 0.00 O ATOM 212 CB PRO A 14 -12.943 4.342 -3.455 1.00 0.00 C ATOM 213 CG PRO A 14 -14.121 3.623 -4.001 1.00 0.00 C ATOM 214 CD PRO A 14 -14.661 2.808 -2.855 1.00 0.00 C ATOM 0 HA PRO A 14 -11.500 2.775 -2.887 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -13.237 5.269 -2.962 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -12.241 4.610 -4.244 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -14.870 4.322 -4.373 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -13.838 2.984 -4.838 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.400 3.363 -2.277 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.147 1.896 -3.202 1.00 0.00 H new ATOM 222 N GLU A 15 -12.529 4.313 -0.253 1.00 0.00 N ATOM 223 CA GLU A 15 -12.088 4.967 0.969 1.00 0.00 C ATOM 224 C GLU A 15 -11.043 4.117 1.679 1.00 0.00 C ATOM 225 O GLU A 15 -10.113 4.635 2.298 1.00 0.00 O ATOM 226 CB GLU A 15 -13.275 5.208 1.905 1.00 0.00 C ATOM 227 CG GLU A 15 -14.412 5.982 1.266 1.00 0.00 C ATOM 228 CD GLU A 15 -15.518 6.300 2.244 1.00 0.00 C ATOM 229 OE1 GLU A 15 -15.540 7.432 2.765 1.00 0.00 O ATOM 230 OE2 GLU A 15 -16.373 5.424 2.493 1.00 0.00 O ATOM 0 H GLU A 15 -13.511 4.036 -0.247 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.645 5.926 0.701 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.653 4.246 2.252 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.928 5.750 2.784 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -14.024 6.910 0.847 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -14.820 5.404 0.437 1.00 0.00 H new ATOM 237 N LYS A 16 -11.198 2.804 1.580 1.00 0.00 N ATOM 238 CA LYS A 16 -10.277 1.880 2.212 1.00 0.00 C ATOM 239 C LYS A 16 -9.020 1.740 1.360 1.00 0.00 C ATOM 240 O LYS A 16 -7.919 1.547 1.874 1.00 0.00 O ATOM 241 CB LYS A 16 -10.954 0.523 2.414 1.00 0.00 C ATOM 242 CG LYS A 16 -10.165 -0.436 3.295 1.00 0.00 C ATOM 243 CD LYS A 16 -10.046 0.074 4.726 1.00 0.00 C ATOM 244 CE LYS A 16 -11.402 0.153 5.414 1.00 0.00 C ATOM 245 NZ LYS A 16 -12.082 -1.169 5.462 1.00 0.00 N ATOM 0 H LYS A 16 -11.957 2.357 1.065 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.990 2.267 3.190 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.938 0.681 2.856 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.113 0.059 1.441 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.652 -1.411 3.297 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.169 -0.578 2.876 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.389 -0.585 5.293 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.582 1.060 4.723 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.272 0.531 6.428 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -12.035 0.867 4.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.875 -1.127 6.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.441 -1.409 4.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.406 -1.896 5.770 1.00 0.00 H new ATOM 259 N LEU A 17 -9.196 1.856 0.049 1.00 0.00 N ATOM 260 CA LEU A 17 -8.069 1.854 -0.876 1.00 0.00 C ATOM 261 C LEU A 17 -7.203 3.085 -0.661 1.00 0.00 C ATOM 262 O LEU A 17 -5.993 3.042 -0.860 1.00 0.00 O ATOM 263 CB LEU A 17 -8.542 1.802 -2.334 1.00 0.00 C ATOM 264 CG LEU A 17 -8.795 0.403 -2.915 1.00 0.00 C ATOM 265 CD1 LEU A 17 -7.531 -0.442 -2.853 1.00 0.00 C ATOM 266 CD2 LEU A 17 -9.940 -0.292 -2.195 1.00 0.00 C ATOM 0 H LEU A 17 -10.108 1.953 -0.397 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.480 0.959 -0.675 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.463 2.379 -2.416 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.797 2.301 -2.954 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.079 0.522 -3.961 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.732 -1.429 -3.270 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.742 0.041 -3.429 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.212 -0.544 -1.816 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.096 -1.280 -2.628 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.697 -0.394 -1.137 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.850 0.299 -2.303 1.00 0.00 H new ATOM 278 N ALA A 18 -7.833 4.178 -0.244 1.00 0.00 N ATOM 279 CA ALA A 18 -7.123 5.414 0.051 1.00 0.00 C ATOM 280 C ALA A 18 -6.069 5.188 1.124 1.00 0.00 C ATOM 281 O ALA A 18 -4.977 5.760 1.071 1.00 0.00 O ATOM 282 CB ALA A 18 -8.102 6.486 0.490 1.00 0.00 C ATOM 0 H ALA A 18 -8.842 4.231 -0.102 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.619 5.747 -0.856 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.560 7.406 0.708 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.822 6.669 -0.307 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.628 6.154 1.385 1.00 0.00 H new ATOM 288 N ALA A 19 -6.404 4.347 2.093 1.00 0.00 N ATOM 289 CA ALA A 19 -5.470 3.975 3.140 1.00 0.00 C ATOM 290 C ALA A 19 -4.299 3.200 2.553 1.00 0.00 C ATOM 291 O ALA A 19 -3.138 3.484 2.852 1.00 0.00 O ATOM 292 CB ALA A 19 -6.171 3.152 4.202 1.00 0.00 C ATOM 0 H ALA A 19 -7.322 3.909 2.173 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.086 4.884 3.604 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.458 2.880 4.981 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.981 3.736 4.639 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.578 2.247 3.751 1.00 0.00 H new ATOM 298 N TYR A 20 -4.614 2.236 1.695 1.00 0.00 N ATOM 299 CA TYR A 20 -3.592 1.438 1.038 1.00 0.00 C ATOM 300 C TYR A 20 -2.700 2.313 0.176 1.00 0.00 C ATOM 301 O TYR A 20 -1.484 2.208 0.239 1.00 0.00 O ATOM 302 CB TYR A 20 -4.222 0.342 0.177 1.00 0.00 C ATOM 303 CG TYR A 20 -3.222 -0.385 -0.698 1.00 0.00 C ATOM 304 CD1 TYR A 20 -3.203 -0.189 -2.072 1.00 0.00 C ATOM 305 CD2 TYR A 20 -2.295 -1.256 -0.148 1.00 0.00 C ATOM 306 CE1 TYR A 20 -2.289 -0.844 -2.875 1.00 0.00 C ATOM 307 CE2 TYR A 20 -1.376 -1.917 -0.943 1.00 0.00 C ATOM 308 CZ TYR A 20 -1.378 -1.708 -2.306 1.00 0.00 C ATOM 309 OH TYR A 20 -0.465 -2.365 -3.100 1.00 0.00 O ATOM 0 H TYR A 20 -5.570 1.990 1.440 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.988 0.970 1.815 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.718 -0.380 0.826 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.992 0.784 -0.455 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.915 0.487 -2.521 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.290 -1.421 0.919 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.288 -0.680 -3.942 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.661 -2.593 -0.499 1.00 0.00 H new ATOM 0 HH TYR A 20 0.104 -2.934 -2.541 1.00 0.00 H new ATOM 319 N GLU A 21 -3.311 3.178 -0.621 1.00 0.00 N ATOM 320 CA GLU A 21 -2.566 4.058 -1.510 1.00 0.00 C ATOM 321 C GLU A 21 -1.671 5.009 -0.717 1.00 0.00 C ATOM 322 O GLU A 21 -0.621 5.435 -1.201 1.00 0.00 O ATOM 323 CB GLU A 21 -3.521 4.845 -2.415 1.00 0.00 C ATOM 324 CG GLU A 21 -4.274 3.977 -3.417 1.00 0.00 C ATOM 325 CD GLU A 21 -5.205 4.777 -4.304 1.00 0.00 C ATOM 326 OE1 GLU A 21 -4.712 5.505 -5.189 1.00 0.00 O ATOM 327 OE2 GLU A 21 -6.438 4.671 -4.132 1.00 0.00 O ATOM 0 H GLU A 21 -4.324 3.289 -0.670 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.926 3.439 -2.139 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.242 5.375 -1.793 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.953 5.600 -2.958 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.556 3.443 -4.040 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.850 3.225 -2.878 1.00 0.00 H new ATOM 334 N LYS A 22 -2.078 5.333 0.505 1.00 0.00 N ATOM 335 CA LYS A 22 -1.254 6.143 1.390 1.00 0.00 C ATOM 336 C LYS A 22 -0.021 5.357 1.826 1.00 0.00 C ATOM 337 O LYS A 22 1.105 5.858 1.774 1.00 0.00 O ATOM 338 CB LYS A 22 -2.049 6.582 2.622 1.00 0.00 C ATOM 339 CG LYS A 22 -1.197 7.269 3.683 1.00 0.00 C ATOM 340 CD LYS A 22 -1.948 7.425 4.995 1.00 0.00 C ATOM 341 CE LYS A 22 -1.029 7.890 6.116 1.00 0.00 C ATOM 342 NZ LYS A 22 0.142 6.986 6.287 1.00 0.00 N ATOM 0 H LYS A 22 -2.972 5.047 0.904 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.940 7.032 0.843 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.843 7.261 2.309 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.531 5.710 3.063 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.289 6.690 3.851 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.888 8.250 3.322 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.759 8.142 4.868 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.404 6.474 5.269 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.679 8.900 5.903 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.590 7.937 7.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.296 6.806 7.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.040 6.086 5.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.989 7.434 5.882 1.00 0.00 H new ATOM 356 N GLU A 23 -0.242 4.118 2.244 1.00 0.00 N ATOM 357 CA GLU A 23 0.845 3.259 2.690 1.00 0.00 C ATOM 358 C GLU A 23 1.694 2.828 1.497 1.00 0.00 C ATOM 359 O GLU A 23 2.898 2.596 1.621 1.00 0.00 O ATOM 360 CB GLU A 23 0.292 2.031 3.419 1.00 0.00 C ATOM 361 CG GLU A 23 -0.604 2.363 4.604 1.00 0.00 C ATOM 362 CD GLU A 23 0.046 3.310 5.592 1.00 0.00 C ATOM 363 OE1 GLU A 23 1.041 2.915 6.233 1.00 0.00 O ATOM 364 OE2 GLU A 23 -0.449 4.448 5.746 1.00 0.00 O ATOM 0 H GLU A 23 -1.165 3.686 2.283 1.00 0.00 H new ATOM 0 HA GLU A 23 1.471 3.820 3.384 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.271 1.424 2.710 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.126 1.422 3.767 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.530 2.807 4.239 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.874 1.440 5.118 1.00 0.00 H new ATOM 371 N LEU A 24 1.049 2.726 0.344 1.00 0.00 N ATOM 372 CA LEU A 24 1.721 2.389 -0.902 1.00 0.00 C ATOM 373 C LEU A 24 2.706 3.481 -1.274 1.00 0.00 C ATOM 374 O LEU A 24 3.810 3.201 -1.722 1.00 0.00 O ATOM 375 CB LEU A 24 0.702 2.204 -2.031 1.00 0.00 C ATOM 376 CG LEU A 24 1.285 1.709 -3.356 1.00 0.00 C ATOM 377 CD1 LEU A 24 1.875 0.316 -3.198 1.00 0.00 C ATOM 378 CD2 LEU A 24 0.221 1.722 -4.441 1.00 0.00 C ATOM 0 H LEU A 24 0.045 2.875 0.246 1.00 0.00 H new ATOM 0 HA LEU A 24 2.260 1.452 -0.760 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.059 1.498 -1.700 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.200 3.155 -2.206 1.00 0.00 H new ATOM 0 HG LEU A 24 2.087 2.385 -3.652 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.284 -0.016 -4.152 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.669 0.340 -2.452 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.096 -0.375 -2.877 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.652 1.367 -5.377 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.603 1.070 -4.151 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.150 2.738 -4.575 1.00 0.00 H new ATOM 390 N ALA A 25 2.305 4.725 -1.061 1.00 0.00 N ATOM 391 CA ALA A 25 3.152 5.866 -1.364 1.00 0.00 C ATOM 392 C ALA A 25 4.449 5.803 -0.570 1.00 0.00 C ATOM 393 O ALA A 25 5.529 6.077 -1.099 1.00 0.00 O ATOM 394 CB ALA A 25 2.409 7.154 -1.066 1.00 0.00 C ATOM 0 H ALA A 25 1.392 4.970 -0.677 1.00 0.00 H new ATOM 0 HA ALA A 25 3.405 5.840 -2.424 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.050 8.005 -1.295 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.507 7.204 -1.677 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.135 7.180 -0.011 1.00 0.00 H new ATOM 400 N ALA A 26 4.336 5.422 0.695 1.00 0.00 N ATOM 401 CA ALA A 26 5.499 5.277 1.553 1.00 0.00 C ATOM 402 C ALA A 26 6.334 4.080 1.119 1.00 0.00 C ATOM 403 O ALA A 26 7.565 4.129 1.130 1.00 0.00 O ATOM 404 CB ALA A 26 5.069 5.130 3.000 1.00 0.00 C ATOM 0 H ALA A 26 3.448 5.208 1.149 1.00 0.00 H new ATOM 0 HA ALA A 26 6.112 6.174 1.463 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.950 5.022 3.632 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.510 6.014 3.305 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.438 4.248 3.104 1.00 0.00 H new ATOM 410 N TYR A 27 5.650 3.014 0.725 1.00 0.00 N ATOM 411 CA TYR A 27 6.312 1.804 0.260 1.00 0.00 C ATOM 412 C TYR A 27 7.079 2.068 -1.031 1.00 0.00 C ATOM 413 O TYR A 27 8.236 1.678 -1.164 1.00 0.00 O ATOM 414 CB TYR A 27 5.292 0.684 0.048 1.00 0.00 C ATOM 415 CG TYR A 27 5.879 -0.537 -0.614 1.00 0.00 C ATOM 416 CD1 TYR A 27 6.571 -1.479 0.126 1.00 0.00 C ATOM 417 CD2 TYR A 27 5.753 -0.734 -1.981 1.00 0.00 C ATOM 418 CE1 TYR A 27 7.126 -2.591 -0.477 1.00 0.00 C ATOM 419 CE2 TYR A 27 6.301 -1.843 -2.593 1.00 0.00 C ATOM 420 CZ TYR A 27 6.988 -2.769 -1.836 1.00 0.00 C ATOM 421 OH TYR A 27 7.540 -3.876 -2.439 1.00 0.00 O ATOM 0 H TYR A 27 4.631 2.964 0.719 1.00 0.00 H new ATOM 0 HA TYR A 27 7.023 1.491 1.025 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.869 0.399 1.012 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.470 1.060 -0.562 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.679 -1.343 1.192 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.218 -0.008 -2.576 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.665 -3.317 0.114 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.193 -1.985 -3.658 1.00 0.00 H new ATOM 0 HH TYR A 27 7.352 -3.853 -3.401 1.00 0.00 H new ATOM 431 N GLU A 28 6.427 2.742 -1.971 1.00 0.00 N ATOM 432 CA GLU A 28 7.033 3.056 -3.260 1.00 0.00 C ATOM 433 C GLU A 28 8.276 3.919 -3.078 1.00 0.00 C ATOM 434 O GLU A 28 9.223 3.840 -3.864 1.00 0.00 O ATOM 435 CB GLU A 28 6.025 3.778 -4.157 1.00 0.00 C ATOM 436 CG GLU A 28 4.884 2.892 -4.641 1.00 0.00 C ATOM 437 CD GLU A 28 5.360 1.793 -5.563 1.00 0.00 C ATOM 438 OE1 GLU A 28 5.557 0.659 -5.094 1.00 0.00 O ATOM 439 OE2 GLU A 28 5.536 2.064 -6.774 1.00 0.00 O ATOM 0 H GLU A 28 5.472 3.084 -1.864 1.00 0.00 H new ATOM 0 HA GLU A 28 7.327 2.120 -3.735 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.608 4.624 -3.611 1.00 0.00 H new ATOM 0 HB3 GLU A 28 6.549 4.184 -5.022 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.382 2.449 -3.781 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.147 3.505 -5.160 1.00 0.00 H new ATOM 446 N LYS A 29 8.266 4.738 -2.034 1.00 0.00 N ATOM 447 CA LYS A 29 9.409 5.572 -1.700 1.00 0.00 C ATOM 448 C LYS A 29 10.590 4.694 -1.300 1.00 0.00 C ATOM 449 O LYS A 29 11.708 4.870 -1.790 1.00 0.00 O ATOM 450 CB LYS A 29 9.048 6.525 -0.560 1.00 0.00 C ATOM 451 CG LYS A 29 10.136 7.542 -0.235 1.00 0.00 C ATOM 452 CD LYS A 29 9.747 8.435 0.938 1.00 0.00 C ATOM 453 CE LYS A 29 8.418 9.139 0.696 1.00 0.00 C ATOM 454 NZ LYS A 29 8.014 9.981 1.851 1.00 0.00 N ATOM 0 H LYS A 29 7.473 4.841 -1.401 1.00 0.00 H new ATOM 0 HA LYS A 29 9.687 6.162 -2.573 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.133 7.057 -0.821 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.832 5.940 0.334 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.064 7.019 -0.001 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.330 8.159 -1.112 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.681 7.835 1.845 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.527 9.178 1.104 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.495 9.761 -0.196 1.00 0.00 H new ATOM 0 HE3 LYS A 29 7.645 8.396 0.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.105 10.441 1.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.915 9.385 2.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.739 10.707 2.022 1.00 0.00 H new ATOM 468 N GLU A 30 10.324 3.740 -0.415 1.00 0.00 N ATOM 469 CA GLU A 30 11.344 2.805 0.040 1.00 0.00 C ATOM 470 C GLU A 30 11.784 1.895 -1.101 1.00 0.00 C ATOM 471 O GLU A 30 12.957 1.546 -1.217 1.00 0.00 O ATOM 472 CB GLU A 30 10.818 1.956 1.197 1.00 0.00 C ATOM 473 CG GLU A 30 10.348 2.766 2.388 1.00 0.00 C ATOM 474 CD GLU A 30 11.440 3.635 2.969 1.00 0.00 C ATOM 475 OE1 GLU A 30 12.393 3.085 3.556 1.00 0.00 O ATOM 476 OE2 GLU A 30 11.337 4.872 2.861 1.00 0.00 O ATOM 0 H GLU A 30 9.405 3.594 0.003 1.00 0.00 H new ATOM 0 HA GLU A 30 12.201 3.384 0.385 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.992 1.342 0.838 1.00 0.00 H new ATOM 0 HB3 GLU A 30 11.604 1.274 1.521 1.00 0.00 H new ATOM 0 HG2 GLU A 30 9.510 3.395 2.087 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.978 2.090 3.159 1.00 0.00 H new ATOM 483 N LEU A 31 10.828 1.523 -1.942 1.00 0.00 N ATOM 484 CA LEU A 31 11.085 0.635 -3.067 1.00 0.00 C ATOM 485 C LEU A 31 12.079 1.266 -4.031 1.00 0.00 C ATOM 486 O LEU A 31 12.978 0.596 -4.539 1.00 0.00 O ATOM 487 CB LEU A 31 9.779 0.318 -3.804 1.00 0.00 C ATOM 488 CG LEU A 31 9.883 -0.773 -4.865 1.00 0.00 C ATOM 489 CD1 LEU A 31 10.240 -2.099 -4.221 1.00 0.00 C ATOM 490 CD2 LEU A 31 8.581 -0.882 -5.639 1.00 0.00 C ATOM 0 H LEU A 31 9.857 1.827 -1.864 1.00 0.00 H new ATOM 0 HA LEU A 31 11.510 -0.291 -2.680 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.029 0.020 -3.071 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.417 1.230 -4.278 1.00 0.00 H new ATOM 0 HG LEU A 31 10.675 -0.508 -5.566 1.00 0.00 H new ATOM 0 HD11 LEU A 31 10.311 -2.869 -4.989 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.198 -2.008 -3.708 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.468 -2.374 -3.502 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.670 -1.664 -6.393 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.770 -1.129 -4.954 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.367 0.069 -6.127 1.00 0.00 H new ATOM 502 N ALA A 32 11.914 2.559 -4.269 1.00 0.00 N ATOM 503 CA ALA A 32 12.804 3.300 -5.147 1.00 0.00 C ATOM 504 C ALA A 32 14.229 3.323 -4.599 1.00 0.00 C ATOM 505 O ALA A 32 15.198 3.351 -5.358 1.00 0.00 O ATOM 506 CB ALA A 32 12.280 4.711 -5.334 1.00 0.00 C ATOM 0 H ALA A 32 11.165 3.119 -3.862 1.00 0.00 H new ATOM 0 HA ALA A 32 12.832 2.798 -6.114 1.00 0.00 H new ATOM 0 HB1 ALA A 32 12.950 5.264 -5.993 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.285 4.674 -5.777 1.00 0.00 H new ATOM 0 HB3 ALA A 32 12.228 5.211 -4.367 1.00 0.00 H new ATOM 512 N ALA A 33 14.348 3.305 -3.277 1.00 0.00 N ATOM 513 CA ALA A 33 15.649 3.306 -2.625 1.00 0.00 C ATOM 514 C ALA A 33 16.241 1.900 -2.574 1.00 0.00 C ATOM 515 O ALA A 33 17.462 1.729 -2.543 1.00 0.00 O ATOM 516 CB ALA A 33 15.527 3.881 -1.225 1.00 0.00 C ATOM 0 H ALA A 33 13.556 3.289 -2.635 1.00 0.00 H new ATOM 0 HA ALA A 33 16.324 3.931 -3.209 1.00 0.00 H new ATOM 0 HB1 ALA A 33 16.505 3.878 -0.744 1.00 0.00 H new ATOM 0 HB2 ALA A 33 15.154 4.904 -1.283 1.00 0.00 H new ATOM 0 HB3 ALA A 33 14.834 3.275 -0.642 1.00 0.00 H new ATOM 522 N TYR A 34 15.371 0.896 -2.569 1.00 0.00 N ATOM 523 CA TYR A 34 15.801 -0.494 -2.511 1.00 0.00 C ATOM 524 C TYR A 34 16.050 -1.034 -3.918 1.00 0.00 C ATOM 525 O TYR A 34 15.323 -1.895 -4.415 1.00 0.00 O ATOM 526 CB TYR A 34 14.751 -1.348 -1.788 1.00 0.00 C ATOM 527 CG TYR A 34 15.240 -2.733 -1.431 1.00 0.00 C ATOM 528 CD1 TYR A 34 14.622 -3.867 -1.939 1.00 0.00 C ATOM 529 CD2 TYR A 34 16.328 -2.902 -0.588 1.00 0.00 C ATOM 530 CE1 TYR A 34 15.077 -5.131 -1.614 1.00 0.00 C ATOM 531 CE2 TYR A 34 16.790 -4.161 -0.259 1.00 0.00 C ATOM 532 CZ TYR A 34 16.161 -5.272 -0.774 1.00 0.00 C ATOM 533 OH TYR A 34 16.620 -6.527 -0.448 1.00 0.00 O ATOM 0 H TYR A 34 14.359 1.021 -2.605 1.00 0.00 H new ATOM 0 HA TYR A 34 16.735 -0.545 -1.951 1.00 0.00 H new ATOM 0 HB2 TYR A 34 14.442 -0.835 -0.877 1.00 0.00 H new ATOM 0 HB3 TYR A 34 13.868 -1.435 -2.420 1.00 0.00 H new ATOM 0 HD1 TYR A 34 13.773 -3.760 -2.598 1.00 0.00 H new ATOM 0 HD2 TYR A 34 16.823 -2.033 -0.181 1.00 0.00 H new ATOM 0 HE1 TYR A 34 14.585 -6.004 -2.016 1.00 0.00 H new ATOM 0 HE2 TYR A 34 17.640 -4.273 0.398 1.00 0.00 H new ATOM 0 HH TYR A 34 17.391 -6.448 0.152 1.00 0.00 H new HETATM 543 N NH2 A 35 17.078 -0.514 -4.564 1.00 0.00 N TER 546 NH2 A 35