USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 341 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.134) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.0963 USER MOD Single : A 18 THR OG1 : rot 90:sc= -0.252 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.182 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -1.94 X(o=-1.9,f=-1.5) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 91:sc= 0.0908 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.197 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -128:sc= -0.198 (180deg=-1.04) USER MOD Single : A 48 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.179) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.065 -2.828 7.736 1.00 0.00 N ATOM 2 CA ALA A 1 4.842 -1.676 7.198 1.00 0.00 C ATOM 3 C ALA A 1 3.913 -0.763 6.395 1.00 0.00 C ATOM 4 O ALA A 1 3.610 -1.024 5.248 1.00 0.00 O ATOM 5 CB ALA A 1 5.957 -2.196 6.286 1.00 0.00 C ATOM 0 H1 ALA A 1 4.697 -3.448 8.282 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.306 -2.476 8.354 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.649 -3.364 6.948 1.00 0.00 H new ATOM 0 HA ALA A 1 5.278 -1.114 8.024 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.526 -1.354 5.891 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.620 -2.847 6.856 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.520 -2.757 5.460 1.00 0.00 H new ATOM 13 N ALA A 2 3.458 0.307 6.989 1.00 0.00 N ATOM 14 CA ALA A 2 2.549 1.235 6.258 1.00 0.00 C ATOM 15 C ALA A 2 3.086 1.462 4.843 1.00 0.00 C ATOM 16 O ALA A 2 4.238 1.199 4.559 1.00 0.00 O ATOM 17 CB ALA A 2 2.481 2.573 6.999 1.00 0.00 C ATOM 0 H ALA A 2 3.676 0.578 7.948 1.00 0.00 H new ATOM 0 HA ALA A 2 1.551 0.800 6.204 1.00 0.00 H new ATOM 0 HB1 ALA A 2 1.816 3.252 6.464 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.100 2.411 8.007 1.00 0.00 H new ATOM 0 HB3 ALA A 2 3.478 3.010 7.053 1.00 0.00 H new ATOM 23 N CYS A 3 2.263 1.945 3.954 1.00 0.00 N ATOM 24 CA CYS A 3 2.734 2.182 2.560 1.00 0.00 C ATOM 25 C CYS A 3 1.867 3.262 1.901 1.00 0.00 C ATOM 26 O CYS A 3 2.004 4.434 2.192 1.00 0.00 O ATOM 27 CB CYS A 3 2.644 0.876 1.768 1.00 0.00 C ATOM 28 SG CYS A 3 3.181 1.164 0.062 1.00 0.00 S ATOM 0 H CYS A 3 1.288 2.185 4.131 1.00 0.00 H new ATOM 0 HA CYS A 3 3.770 2.522 2.573 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.268 0.113 2.233 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.621 0.501 1.780 1.00 0.00 H new ATOM 33 N LYS A 4 0.977 2.886 1.017 1.00 0.00 N ATOM 34 CA LYS A 4 0.112 3.901 0.347 1.00 0.00 C ATOM 35 C LYS A 4 -0.498 3.293 -0.917 1.00 0.00 C ATOM 36 O LYS A 4 -0.343 2.119 -1.191 1.00 0.00 O ATOM 37 CB LYS A 4 0.951 5.122 -0.033 1.00 0.00 C ATOM 38 CG LYS A 4 0.600 6.292 0.889 1.00 0.00 C ATOM 39 CD LYS A 4 1.868 7.078 1.224 1.00 0.00 C ATOM 40 CE LYS A 4 2.506 7.593 -0.068 1.00 0.00 C ATOM 41 NZ LYS A 4 1.667 8.686 -0.635 1.00 0.00 N ATOM 0 H LYS A 4 0.813 1.921 0.731 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.682 4.205 1.029 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.012 4.887 0.049 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.764 5.395 -1.072 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.127 6.944 0.405 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.137 5.921 1.804 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.628 7.913 1.881 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.572 6.442 1.761 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.513 7.959 0.132 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.600 6.781 -0.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.199 9.182 -1.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.799 8.282 -1.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.416 9.358 0.118 1.00 0.00 H new ATOM 55 N CYS A 5 -1.189 4.084 -1.693 1.00 0.00 N ATOM 56 CA CYS A 5 -1.804 3.552 -2.941 1.00 0.00 C ATOM 57 C CYS A 5 -1.612 4.562 -4.074 1.00 0.00 C ATOM 58 O CYS A 5 -1.533 5.753 -3.850 1.00 0.00 O ATOM 59 CB CYS A 5 -3.299 3.317 -2.715 1.00 0.00 C ATOM 60 SG CYS A 5 -4.053 2.702 -4.246 1.00 0.00 S ATOM 0 H CYS A 5 -1.354 5.075 -1.516 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.325 2.610 -3.208 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.447 2.598 -1.910 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.781 4.245 -2.407 1.00 0.00 H new ATOM 65 N ASP A 6 -1.536 4.095 -5.290 1.00 0.00 N ATOM 66 CA ASP A 6 -1.347 5.028 -6.437 1.00 0.00 C ATOM 67 C ASP A 6 -2.464 6.073 -6.438 1.00 0.00 C ATOM 68 O ASP A 6 -2.349 7.118 -7.047 1.00 0.00 O ATOM 69 CB ASP A 6 -1.385 4.240 -7.748 1.00 0.00 C ATOM 70 CG ASP A 6 -0.821 5.100 -8.879 1.00 0.00 C ATOM 71 OD1 ASP A 6 -0.146 6.071 -8.577 1.00 0.00 O ATOM 72 OD2 ASP A 6 -1.072 4.774 -10.028 1.00 0.00 O ATOM 0 H ASP A 6 -1.597 3.108 -5.539 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.383 5.528 -6.341 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.804 3.323 -7.650 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.409 3.945 -7.977 1.00 0.00 H new ATOM 77 N ASP A 7 -3.545 5.800 -5.760 1.00 0.00 N ATOM 78 CA ASP A 7 -4.668 6.779 -5.723 1.00 0.00 C ATOM 79 C ASP A 7 -5.245 6.842 -4.308 1.00 0.00 C ATOM 80 O ASP A 7 -6.443 6.900 -4.118 1.00 0.00 O ATOM 81 CB ASP A 7 -5.761 6.339 -6.700 1.00 0.00 C ATOM 82 CG ASP A 7 -5.802 7.300 -7.889 1.00 0.00 C ATOM 83 OD1 ASP A 7 -5.499 8.466 -7.693 1.00 0.00 O ATOM 84 OD2 ASP A 7 -6.134 6.855 -8.975 1.00 0.00 O ATOM 0 H ASP A 7 -3.699 4.942 -5.230 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.300 7.764 -6.009 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.566 5.324 -7.046 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.728 6.325 -6.197 1.00 0.00 H new ATOM 89 N GLU A 8 -4.402 6.831 -3.313 1.00 0.00 N ATOM 90 CA GLU A 8 -4.903 6.891 -1.911 1.00 0.00 C ATOM 91 C GLU A 8 -5.533 8.261 -1.653 1.00 0.00 C ATOM 92 O GLU A 8 -6.380 8.415 -0.795 1.00 0.00 O ATOM 93 CB GLU A 8 -3.739 6.674 -0.943 1.00 0.00 C ATOM 94 CG GLU A 8 -2.546 7.528 -1.378 1.00 0.00 C ATOM 95 CD GLU A 8 -1.967 8.254 -0.163 1.00 0.00 C ATOM 96 OE1 GLU A 8 -2.006 7.686 0.916 1.00 0.00 O ATOM 97 OE2 GLU A 8 -1.493 9.365 -0.331 1.00 0.00 O ATOM 0 H GLU A 8 -3.388 6.783 -3.410 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.651 6.113 -1.759 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.040 6.941 0.070 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.459 5.621 -0.925 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.783 6.899 -1.836 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.858 8.251 -2.132 1.00 0.00 H new ATOM 104 N GLY A 9 -5.125 9.260 -2.388 1.00 0.00 N ATOM 105 CA GLY A 9 -5.701 10.619 -2.184 1.00 0.00 C ATOM 106 C GLY A 9 -4.569 11.623 -1.944 1.00 0.00 C ATOM 107 O GLY A 9 -3.435 11.238 -1.735 1.00 0.00 O ATOM 0 H GLY A 9 -4.418 9.193 -3.120 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.284 10.913 -3.057 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.382 10.613 -1.333 1.00 0.00 H new ATOM 111 N PRO A 10 -4.916 12.884 -1.982 1.00 0.00 N ATOM 112 CA PRO A 10 -3.943 13.989 -1.769 1.00 0.00 C ATOM 113 C PRO A 10 -3.686 14.202 -0.274 1.00 0.00 C ATOM 114 O PRO A 10 -2.589 14.528 0.136 1.00 0.00 O ATOM 115 CB PRO A 10 -4.672 15.183 -2.379 1.00 0.00 C ATOM 116 CG PRO A 10 -6.168 14.861 -2.352 1.00 0.00 C ATOM 117 CD PRO A 10 -6.313 13.337 -2.241 1.00 0.00 C ATOM 0 HA PRO A 10 -2.963 13.807 -2.209 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.464 16.091 -1.813 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.335 15.359 -3.400 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.651 15.354 -1.508 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.655 15.227 -3.256 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.986 13.054 -1.431 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.715 12.902 -3.156 1.00 0.00 H new ATOM 125 N ASP A 11 -4.688 14.019 0.541 1.00 0.00 N ATOM 126 CA ASP A 11 -4.501 14.211 2.007 1.00 0.00 C ATOM 127 C ASP A 11 -3.715 15.499 2.257 1.00 0.00 C ATOM 128 O ASP A 11 -3.615 16.353 1.400 1.00 0.00 O ATOM 129 CB ASP A 11 -3.728 13.022 2.582 1.00 0.00 C ATOM 130 CG ASP A 11 -4.642 12.220 3.511 1.00 0.00 C ATOM 131 OD1 ASP A 11 -5.417 11.425 3.006 1.00 0.00 O ATOM 132 OD2 ASP A 11 -4.550 12.414 4.713 1.00 0.00 O ATOM 0 H ASP A 11 -5.628 13.745 0.255 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.475 14.280 2.491 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.364 12.386 1.775 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.854 13.374 3.129 1.00 0.00 H new ATOM 137 N ILE A 12 -3.157 15.645 3.427 1.00 0.00 N ATOM 138 CA ILE A 12 -2.377 16.878 3.733 1.00 0.00 C ATOM 139 C ILE A 12 -1.237 16.535 4.695 1.00 0.00 C ATOM 140 O ILE A 12 -0.139 17.040 4.575 1.00 0.00 O ATOM 141 CB ILE A 12 -3.302 17.917 4.375 1.00 0.00 C ATOM 142 CG1 ILE A 12 -2.624 19.291 4.353 1.00 0.00 C ATOM 143 CG2 ILE A 12 -3.604 17.519 5.822 1.00 0.00 C ATOM 144 CD1 ILE A 12 -1.392 19.277 5.262 1.00 0.00 C ATOM 0 H ILE A 12 -3.207 14.964 4.185 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.959 17.286 2.812 1.00 0.00 H new ATOM 0 HB ILE A 12 -4.235 17.963 3.813 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -2.333 19.546 3.334 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.324 20.057 4.686 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.262 18.261 6.274 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -4.092 16.544 5.837 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.673 17.468 6.387 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.914 20.256 5.242 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.695 19.042 6.282 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.688 18.523 4.910 1.00 0.00 H new ATOM 156 N ARG A 13 -1.488 15.680 5.648 1.00 0.00 N ATOM 157 CA ARG A 13 -0.419 15.306 6.615 1.00 0.00 C ATOM 158 C ARG A 13 0.493 14.252 5.983 1.00 0.00 C ATOM 159 O ARG A 13 1.554 14.559 5.475 1.00 0.00 O ATOM 160 CB ARG A 13 -1.055 14.736 7.884 1.00 0.00 C ATOM 161 CG ARG A 13 -0.821 15.699 9.050 1.00 0.00 C ATOM 162 CD ARG A 13 -1.971 16.705 9.120 1.00 0.00 C ATOM 163 NE ARG A 13 -1.511 17.937 9.820 1.00 0.00 N ATOM 164 CZ ARG A 13 -1.146 18.983 9.131 1.00 0.00 C ATOM 165 NH1 ARG A 13 -0.390 18.837 8.077 1.00 0.00 N ATOM 166 NH2 ARG A 13 -1.536 20.173 9.494 1.00 0.00 N ATOM 0 H ARG A 13 -2.388 15.224 5.798 1.00 0.00 H new ATOM 0 HA ARG A 13 0.167 16.189 6.869 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.124 14.586 7.732 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.625 13.761 8.112 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.752 15.144 9.986 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.126 16.222 8.919 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.314 16.951 8.115 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.819 16.269 9.648 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.481 17.963 10.839 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.085 17.906 7.793 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.104 19.654 7.537 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.127 20.287 10.317 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.250 20.990 8.955 1.00 0.00 H new ATOM 180 N THR A 14 0.089 13.011 6.011 1.00 0.00 N ATOM 181 CA THR A 14 0.934 11.941 5.412 1.00 0.00 C ATOM 182 C THR A 14 0.038 10.814 4.893 1.00 0.00 C ATOM 183 O THR A 14 0.423 9.662 4.869 1.00 0.00 O ATOM 184 CB THR A 14 1.886 11.386 6.475 1.00 0.00 C ATOM 185 OG1 THR A 14 1.910 12.266 7.591 1.00 0.00 O ATOM 186 CG2 THR A 14 3.293 11.262 5.890 1.00 0.00 C ATOM 0 H THR A 14 -0.789 12.693 6.422 1.00 0.00 H new ATOM 0 HA THR A 14 1.513 12.356 4.587 1.00 0.00 H new ATOM 0 HB THR A 14 1.541 10.402 6.794 1.00 0.00 H new ATOM 0 HG1 THR A 14 2.518 11.912 8.274 1.00 0.00 H new ATOM 0 HG21 THR A 14 3.969 10.867 6.648 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.273 10.587 5.034 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.642 12.244 5.569 1.00 0.00 H new ATOM 194 N ALA A 15 -1.156 11.137 4.478 1.00 0.00 N ATOM 195 CA ALA A 15 -2.075 10.085 3.961 1.00 0.00 C ATOM 196 C ALA A 15 -2.322 9.042 5.053 1.00 0.00 C ATOM 197 O ALA A 15 -1.534 8.905 5.968 1.00 0.00 O ATOM 198 CB ALA A 15 -1.442 9.409 2.743 1.00 0.00 C ATOM 0 H ALA A 15 -1.535 12.084 4.475 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.023 10.540 3.672 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.114 8.639 2.364 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.266 10.152 1.965 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.494 8.954 3.031 1.00 0.00 H new ATOM 204 N PRO A 16 -3.416 8.334 4.923 1.00 0.00 N ATOM 205 CA PRO A 16 -3.812 7.278 5.893 1.00 0.00 C ATOM 206 C PRO A 16 -3.101 5.960 5.590 1.00 0.00 C ATOM 207 O PRO A 16 -3.514 4.905 6.029 1.00 0.00 O ATOM 208 CB PRO A 16 -5.309 7.154 5.641 1.00 0.00 C ATOM 209 CG PRO A 16 -5.573 7.657 4.218 1.00 0.00 C ATOM 210 CD PRO A 16 -4.374 8.520 3.796 1.00 0.00 C ATOM 0 HA PRO A 16 -3.557 7.516 6.926 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.633 6.119 5.749 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.871 7.741 6.367 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.700 6.818 3.534 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.494 8.239 4.183 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.951 8.188 2.848 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.653 9.566 3.672 1.00 0.00 H new ATOM 218 N LEU A 17 -2.037 6.012 4.847 1.00 0.00 N ATOM 219 CA LEU A 17 -1.303 4.766 4.518 1.00 0.00 C ATOM 220 C LEU A 17 -2.298 3.670 4.133 1.00 0.00 C ATOM 221 O LEU A 17 -2.216 2.550 4.599 1.00 0.00 O ATOM 222 CB LEU A 17 -0.488 4.314 5.731 1.00 0.00 C ATOM 223 CG LEU A 17 0.755 5.195 5.871 1.00 0.00 C ATOM 224 CD1 LEU A 17 1.699 4.937 4.697 1.00 0.00 C ATOM 225 CD2 LEU A 17 0.337 6.668 5.874 1.00 0.00 C ATOM 0 H LEU A 17 -1.643 6.866 4.452 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.631 4.955 3.681 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.095 4.378 6.634 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.195 3.270 5.617 1.00 0.00 H new ATOM 0 HG LEU A 17 1.264 4.958 6.805 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.584 5.565 4.797 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.996 3.888 4.693 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.190 5.174 3.762 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.222 7.297 5.974 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.172 6.904 4.940 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.336 6.853 6.711 1.00 0.00 H new ATOM 237 N THR A 18 -3.240 3.983 3.284 1.00 0.00 N ATOM 238 CA THR A 18 -4.240 2.959 2.870 1.00 0.00 C ATOM 239 C THR A 18 -3.513 1.725 2.330 1.00 0.00 C ATOM 240 O THR A 18 -4.072 0.649 2.249 1.00 0.00 O ATOM 241 CB THR A 18 -5.141 3.538 1.777 1.00 0.00 C ATOM 242 OG1 THR A 18 -4.364 4.344 0.903 1.00 0.00 O ATOM 243 CG2 THR A 18 -6.240 4.389 2.418 1.00 0.00 C ATOM 0 H THR A 18 -3.359 4.903 2.860 1.00 0.00 H new ATOM 0 HA THR A 18 -4.847 2.676 3.730 1.00 0.00 H new ATOM 0 HB THR A 18 -5.597 2.725 1.212 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.015 3.792 0.173 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.882 4.801 1.639 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.835 3.769 3.089 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.787 5.203 2.983 1.00 0.00 H new ATOM 251 N GLY A 19 -2.271 1.872 1.959 1.00 0.00 N ATOM 252 CA GLY A 19 -1.511 0.706 1.424 1.00 0.00 C ATOM 253 C GLY A 19 -0.810 -0.017 2.574 1.00 0.00 C ATOM 254 O GLY A 19 -0.693 0.500 3.667 1.00 0.00 O ATOM 0 H GLY A 19 -1.750 2.748 2.003 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.187 0.023 0.909 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.778 1.042 0.691 1.00 0.00 H new ATOM 258 N THR A 20 -0.343 -1.213 2.338 1.00 0.00 N ATOM 259 CA THR A 20 0.350 -1.969 3.418 1.00 0.00 C ATOM 260 C THR A 20 1.398 -2.897 2.801 1.00 0.00 C ATOM 261 O THR A 20 1.317 -3.257 1.644 1.00 0.00 O ATOM 262 CB THR A 20 -0.672 -2.800 4.196 1.00 0.00 C ATOM 263 OG1 THR A 20 -1.836 -2.018 4.427 1.00 0.00 O ATOM 264 CG2 THR A 20 -0.071 -3.232 5.534 1.00 0.00 C ATOM 0 H THR A 20 -0.412 -1.699 1.444 1.00 0.00 H new ATOM 0 HA THR A 20 0.839 -1.268 4.094 1.00 0.00 H new ATOM 0 HB THR A 20 -0.936 -3.686 3.618 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.493 -2.549 4.924 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.801 -3.824 6.087 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.822 -3.831 5.355 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.195 -2.349 6.115 1.00 0.00 H new ATOM 272 N VAL A 21 2.382 -3.287 3.563 1.00 0.00 N ATOM 273 CA VAL A 21 3.434 -4.191 3.019 1.00 0.00 C ATOM 274 C VAL A 21 3.187 -5.618 3.514 1.00 0.00 C ATOM 275 O VAL A 21 2.672 -5.829 4.595 1.00 0.00 O ATOM 276 CB VAL A 21 4.808 -3.718 3.493 1.00 0.00 C ATOM 277 CG1 VAL A 21 5.889 -4.649 2.940 1.00 0.00 C ATOM 278 CG2 VAL A 21 5.058 -2.294 2.989 1.00 0.00 C ATOM 0 H VAL A 21 2.503 -3.019 4.540 1.00 0.00 H new ATOM 0 HA VAL A 21 3.400 -4.173 1.930 1.00 0.00 H new ATOM 0 HB VAL A 21 4.840 -3.731 4.582 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.868 -4.311 3.279 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.712 -5.664 3.296 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.857 -4.636 1.851 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.038 -1.955 3.326 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.025 -2.283 1.900 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.289 -1.629 3.382 1.00 0.00 H new ATOM 288 N ASP A 22 3.551 -6.598 2.734 1.00 0.00 N ATOM 289 CA ASP A 22 3.336 -8.009 3.161 1.00 0.00 C ATOM 290 C ASP A 22 4.587 -8.833 2.846 1.00 0.00 C ATOM 291 O ASP A 22 4.868 -9.139 1.705 1.00 0.00 O ATOM 292 CB ASP A 22 2.139 -8.593 2.410 1.00 0.00 C ATOM 293 CG ASP A 22 1.289 -9.427 3.370 1.00 0.00 C ATOM 294 OD1 ASP A 22 1.361 -9.178 4.562 1.00 0.00 O ATOM 295 OD2 ASP A 22 0.579 -10.299 2.897 1.00 0.00 O ATOM 0 H ASP A 22 3.988 -6.483 1.820 1.00 0.00 H new ATOM 0 HA ASP A 22 3.141 -8.038 4.233 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.539 -7.790 1.981 1.00 0.00 H new ATOM 0 HB3 ASP A 22 2.483 -9.212 1.581 1.00 0.00 H new ATOM 300 N LEU A 23 5.339 -9.192 3.850 1.00 0.00 N ATOM 301 CA LEU A 23 6.570 -9.996 3.607 1.00 0.00 C ATOM 302 C LEU A 23 6.191 -11.328 2.958 1.00 0.00 C ATOM 303 O LEU A 23 5.746 -12.246 3.618 1.00 0.00 O ATOM 304 CB LEU A 23 7.278 -10.260 4.938 1.00 0.00 C ATOM 305 CG LEU A 23 8.514 -9.365 5.046 1.00 0.00 C ATOM 306 CD1 LEU A 23 9.440 -9.627 3.857 1.00 0.00 C ATOM 307 CD2 LEU A 23 8.081 -7.898 5.042 1.00 0.00 C ATOM 0 H LEU A 23 5.155 -8.964 4.827 1.00 0.00 H new ATOM 0 HA LEU A 23 7.237 -9.446 2.943 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.600 -10.063 5.768 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.568 -11.308 5.006 1.00 0.00 H new ATOM 0 HG LEU A 23 9.043 -9.586 5.973 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.321 -8.989 3.934 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.748 -10.673 3.859 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.912 -9.406 2.929 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.961 -7.259 5.119 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.552 -7.677 4.115 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.421 -7.711 5.889 1.00 0.00 H new ATOM 319 N GLY A 24 6.362 -11.441 1.669 1.00 0.00 N ATOM 320 CA GLY A 24 6.011 -12.714 0.979 1.00 0.00 C ATOM 321 C GLY A 24 5.189 -12.407 -0.273 1.00 0.00 C ATOM 322 O GLY A 24 5.669 -12.516 -1.384 1.00 0.00 O ATOM 0 H GLY A 24 6.730 -10.707 1.064 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.918 -13.255 0.708 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.444 -13.359 1.650 1.00 0.00 H new ATOM 326 N SER A 25 3.953 -12.025 -0.104 1.00 0.00 N ATOM 327 CA SER A 25 3.101 -11.712 -1.286 1.00 0.00 C ATOM 328 C SER A 25 1.705 -11.300 -0.814 1.00 0.00 C ATOM 329 O SER A 25 1.291 -11.620 0.283 1.00 0.00 O ATOM 330 CB SER A 25 2.994 -12.948 -2.179 1.00 0.00 C ATOM 331 OG SER A 25 1.953 -13.787 -1.695 1.00 0.00 O ATOM 0 H SER A 25 3.496 -11.916 0.801 1.00 0.00 H new ATOM 0 HA SER A 25 3.549 -10.894 -1.851 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.789 -12.651 -3.208 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.940 -13.489 -2.186 1.00 0.00 H new ATOM 0 HG SER A 25 1.880 -14.580 -2.266 1.00 0.00 H new ATOM 337 N CYS A 26 0.976 -10.595 -1.634 1.00 0.00 N ATOM 338 CA CYS A 26 -0.393 -10.164 -1.231 1.00 0.00 C ATOM 339 C CYS A 26 -1.232 -11.394 -0.881 1.00 0.00 C ATOM 340 O CYS A 26 -0.731 -12.499 -0.804 1.00 0.00 O ATOM 341 CB CYS A 26 -1.051 -9.409 -2.388 1.00 0.00 C ATOM 342 SG CYS A 26 -0.091 -7.917 -2.757 1.00 0.00 S ATOM 0 H CYS A 26 1.268 -10.299 -2.565 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.327 -9.510 -0.361 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.104 -10.048 -3.270 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.075 -9.141 -2.126 1.00 0.00 H new ATOM 347 N ASN A 27 -2.507 -11.214 -0.668 1.00 0.00 N ATOM 348 CA ASN A 27 -3.377 -12.374 -0.323 1.00 0.00 C ATOM 349 C ASN A 27 -4.832 -12.034 -0.651 1.00 0.00 C ATOM 350 O ASN A 27 -5.164 -10.906 -0.956 1.00 0.00 O ATOM 351 CB ASN A 27 -3.248 -12.681 1.170 1.00 0.00 C ATOM 352 CG ASN A 27 -2.005 -13.540 1.410 1.00 0.00 C ATOM 353 OD1 ASN A 27 -1.198 -13.235 2.264 1.00 0.00 O ATOM 354 ND2 ASN A 27 -1.817 -14.610 0.687 1.00 0.00 N ATOM 0 H ASN A 27 -2.984 -10.314 -0.718 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.069 -13.245 -0.901 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -3.177 -11.753 1.738 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.137 -13.203 1.523 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -0.992 -15.190 0.839 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.495 -14.866 -0.031 1.00 0.00 H new ATOM 361 N ALA A 28 -5.705 -13.002 -0.589 1.00 0.00 N ATOM 362 CA ALA A 28 -7.139 -12.733 -0.897 1.00 0.00 C ATOM 363 C ALA A 28 -7.646 -11.597 -0.006 1.00 0.00 C ATOM 364 O ALA A 28 -7.144 -11.374 1.078 1.00 0.00 O ATOM 365 CB ALA A 28 -7.962 -13.995 -0.632 1.00 0.00 C ATOM 0 H ALA A 28 -5.488 -13.967 -0.339 1.00 0.00 H new ATOM 0 HA ALA A 28 -7.239 -12.447 -1.944 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.010 -13.799 -0.857 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -7.600 -14.805 -1.265 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.863 -14.281 0.415 1.00 0.00 H new ATOM 371 N GLY A 29 -8.636 -10.876 -0.455 1.00 0.00 N ATOM 372 CA GLY A 29 -9.174 -9.755 0.367 1.00 0.00 C ATOM 373 C GLY A 29 -8.239 -8.549 0.258 1.00 0.00 C ATOM 374 O GLY A 29 -8.351 -7.596 1.004 1.00 0.00 O ATOM 0 H GLY A 29 -9.096 -11.014 -1.355 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.173 -9.486 0.025 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -9.266 -10.065 1.408 1.00 0.00 H new ATOM 378 N TRP A 30 -7.318 -8.581 -0.667 1.00 0.00 N ATOM 379 CA TRP A 30 -6.378 -7.436 -0.820 1.00 0.00 C ATOM 380 C TRP A 30 -6.418 -6.933 -2.265 1.00 0.00 C ATOM 381 O TRP A 30 -6.920 -7.596 -3.151 1.00 0.00 O ATOM 382 CB TRP A 30 -4.959 -7.889 -0.478 1.00 0.00 C ATOM 383 CG TRP A 30 -4.824 -8.026 1.006 1.00 0.00 C ATOM 384 CD1 TRP A 30 -5.133 -9.135 1.715 1.00 0.00 C ATOM 385 CD2 TRP A 30 -4.354 -7.040 1.971 1.00 0.00 C ATOM 386 NE1 TRP A 30 -4.881 -8.894 3.054 1.00 0.00 N ATOM 387 CE2 TRP A 30 -4.399 -7.617 3.262 1.00 0.00 C ATOM 388 CE3 TRP A 30 -3.895 -5.716 1.851 1.00 0.00 C ATOM 389 CZ2 TRP A 30 -4.005 -6.904 4.395 1.00 0.00 C ATOM 390 CZ3 TRP A 30 -3.498 -4.996 2.991 1.00 0.00 C ATOM 391 CH2 TRP A 30 -3.554 -5.590 4.259 1.00 0.00 C ATOM 0 H TRP A 30 -7.177 -9.350 -1.322 1.00 0.00 H new ATOM 0 HA TRP A 30 -6.674 -6.632 -0.146 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.743 -8.841 -0.963 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.234 -7.167 -0.855 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.514 -10.058 1.304 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.033 -9.576 3.797 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -3.847 -5.250 0.878 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.049 -7.366 5.370 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -3.148 -3.979 2.889 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -3.248 -5.031 5.131 1.00 0.00 H new ATOM 402 N GLU A 31 -5.890 -5.765 -2.510 1.00 0.00 N ATOM 403 CA GLU A 31 -5.895 -5.219 -3.897 1.00 0.00 C ATOM 404 C GLU A 31 -4.584 -4.473 -4.153 1.00 0.00 C ATOM 405 O GLU A 31 -4.375 -3.381 -3.663 1.00 0.00 O ATOM 406 CB GLU A 31 -7.071 -4.256 -4.062 1.00 0.00 C ATOM 407 CG GLU A 31 -7.166 -3.810 -5.523 1.00 0.00 C ATOM 408 CD GLU A 31 -7.724 -4.954 -6.371 1.00 0.00 C ATOM 409 OE1 GLU A 31 -8.845 -5.363 -6.115 1.00 0.00 O ATOM 410 OE2 GLU A 31 -7.022 -5.402 -7.263 1.00 0.00 O ATOM 0 H GLU A 31 -5.455 -5.165 -1.809 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.994 -6.037 -4.611 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.998 -4.742 -3.758 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.939 -3.389 -3.414 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.810 -2.934 -5.606 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -6.182 -3.518 -5.890 1.00 0.00 H new ATOM 417 N LYS A 32 -3.697 -5.056 -4.914 1.00 0.00 N ATOM 418 CA LYS A 32 -2.398 -4.384 -5.202 1.00 0.00 C ATOM 419 C LYS A 32 -2.635 -2.899 -5.480 1.00 0.00 C ATOM 420 O LYS A 32 -3.405 -2.534 -6.345 1.00 0.00 O ATOM 421 CB LYS A 32 -1.747 -5.033 -6.424 1.00 0.00 C ATOM 422 CG LYS A 32 -0.257 -5.248 -6.156 1.00 0.00 C ATOM 423 CD LYS A 32 0.135 -6.672 -6.559 1.00 0.00 C ATOM 424 CE LYS A 32 1.382 -6.627 -7.442 1.00 0.00 C ATOM 425 NZ LYS A 32 2.321 -7.709 -7.029 1.00 0.00 N ATOM 0 H LYS A 32 -3.817 -5.971 -5.349 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.740 -4.489 -4.339 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.229 -5.986 -6.643 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.882 -4.399 -7.300 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.333 -4.524 -6.719 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.039 -5.085 -5.101 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.327 -7.273 -5.670 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.686 -7.149 -7.095 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.104 -6.751 -8.489 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.868 -5.655 -7.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.170 -7.680 -7.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.594 -7.571 -6.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.854 -8.632 -7.134 1.00 0.00 H new ATOM 439 N CYS A 33 -1.976 -2.040 -4.753 1.00 0.00 N ATOM 440 CA CYS A 33 -2.158 -0.578 -4.974 1.00 0.00 C ATOM 441 C CYS A 33 -0.821 0.047 -5.378 1.00 0.00 C ATOM 442 O CYS A 33 -0.752 1.203 -5.745 1.00 0.00 O ATOM 443 CB CYS A 33 -2.655 0.074 -3.682 1.00 0.00 C ATOM 444 SG CYS A 33 -4.328 0.720 -3.935 1.00 0.00 S ATOM 0 H CYS A 33 -1.318 -2.288 -4.014 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.888 -0.418 -5.767 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.654 -0.654 -2.871 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.983 0.880 -3.387 1.00 0.00 H new ATOM 449 N ALA A 34 0.241 -0.708 -5.312 1.00 0.00 N ATOM 450 CA ALA A 34 1.572 -0.157 -5.691 1.00 0.00 C ATOM 451 C ALA A 34 2.361 -1.210 -6.469 1.00 0.00 C ATOM 452 O ALA A 34 2.854 -2.166 -5.905 1.00 0.00 O ATOM 453 CB ALA A 34 2.345 0.220 -4.425 1.00 0.00 C ATOM 0 H ALA A 34 0.244 -1.683 -5.012 1.00 0.00 H new ATOM 0 HA ALA A 34 1.433 0.727 -6.314 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.319 0.623 -4.700 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.786 0.971 -3.867 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.481 -0.666 -3.805 1.00 0.00 H new ATOM 459 N SER A 35 2.492 -1.044 -7.758 1.00 0.00 N ATOM 460 CA SER A 35 3.257 -2.038 -8.560 1.00 0.00 C ATOM 461 C SER A 35 4.554 -2.374 -7.824 1.00 0.00 C ATOM 462 O SER A 35 5.539 -1.671 -7.928 1.00 0.00 O ATOM 463 CB SER A 35 3.585 -1.446 -9.932 1.00 0.00 C ATOM 464 OG SER A 35 2.562 -0.532 -10.305 1.00 0.00 O ATOM 0 H SER A 35 2.103 -0.264 -8.288 1.00 0.00 H new ATOM 0 HA SER A 35 2.663 -2.942 -8.694 1.00 0.00 H new ATOM 0 HB2 SER A 35 4.549 -0.938 -9.901 1.00 0.00 H new ATOM 0 HB3 SER A 35 3.667 -2.241 -10.674 1.00 0.00 H new ATOM 0 HG SER A 35 2.798 0.367 -9.996 1.00 0.00 H new ATOM 470 N TYR A 36 4.558 -3.437 -7.069 1.00 0.00 N ATOM 471 CA TYR A 36 5.787 -3.808 -6.315 1.00 0.00 C ATOM 472 C TYR A 36 5.932 -2.865 -5.117 1.00 0.00 C ATOM 473 O TYR A 36 4.956 -2.420 -4.549 1.00 0.00 O ATOM 474 CB TYR A 36 7.010 -3.675 -7.226 1.00 0.00 C ATOM 475 CG TYR A 36 8.081 -4.639 -6.774 1.00 0.00 C ATOM 476 CD1 TYR A 36 7.770 -5.991 -6.582 1.00 0.00 C ATOM 477 CD2 TYR A 36 9.384 -4.182 -6.549 1.00 0.00 C ATOM 478 CE1 TYR A 36 8.763 -6.885 -6.164 1.00 0.00 C ATOM 479 CE2 TYR A 36 10.377 -5.076 -6.130 1.00 0.00 C ATOM 480 CZ TYR A 36 10.067 -6.427 -5.938 1.00 0.00 C ATOM 481 OH TYR A 36 11.045 -7.308 -5.526 1.00 0.00 O ATOM 0 H TYR A 36 3.764 -4.064 -6.942 1.00 0.00 H new ATOM 0 HA TYR A 36 5.713 -4.839 -5.969 1.00 0.00 H new ATOM 0 HB2 TYR A 36 6.732 -3.882 -8.259 1.00 0.00 H new ATOM 0 HB3 TYR A 36 7.389 -2.654 -7.197 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.764 -6.344 -6.756 1.00 0.00 H new ATOM 0 HD2 TYR A 36 9.624 -3.140 -6.698 1.00 0.00 H new ATOM 0 HE1 TYR A 36 8.523 -7.928 -6.016 1.00 0.00 H new ATOM 0 HE2 TYR A 36 11.382 -4.723 -5.955 1.00 0.00 H new ATOM 0 HH TYR A 36 11.892 -6.828 -5.416 1.00 0.00 H new ATOM 491 N TYR A 37 7.139 -2.554 -4.731 1.00 0.00 N ATOM 492 CA TYR A 37 7.334 -1.636 -3.573 1.00 0.00 C ATOM 493 C TYR A 37 8.831 -1.503 -3.273 1.00 0.00 C ATOM 494 O TYR A 37 9.530 -0.739 -3.908 1.00 0.00 O ATOM 495 CB TYR A 37 6.605 -2.201 -2.350 1.00 0.00 C ATOM 496 CG TYR A 37 6.851 -1.309 -1.159 1.00 0.00 C ATOM 497 CD1 TYR A 37 6.957 0.075 -1.331 1.00 0.00 C ATOM 498 CD2 TYR A 37 6.969 -1.868 0.118 1.00 0.00 C ATOM 499 CE1 TYR A 37 7.181 0.902 -0.226 1.00 0.00 C ATOM 500 CE2 TYR A 37 7.193 -1.041 1.224 1.00 0.00 C ATOM 501 CZ TYR A 37 7.300 0.343 1.053 1.00 0.00 C ATOM 502 OH TYR A 37 7.521 1.159 2.144 1.00 0.00 O ATOM 0 H TYR A 37 7.996 -2.895 -5.166 1.00 0.00 H new ATOM 0 HA TYR A 37 6.929 -0.653 -3.811 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.536 -2.270 -2.551 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.956 -3.211 -2.139 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.866 0.505 -2.318 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.887 -2.937 0.250 1.00 0.00 H new ATOM 0 HE1 TYR A 37 7.262 1.971 -0.358 1.00 0.00 H new ATOM 0 HE2 TYR A 37 7.283 -1.472 2.210 1.00 0.00 H new ATOM 0 HH TYR A 37 7.578 0.612 2.955 1.00 0.00 H new ATOM 512 N THR A 38 9.334 -2.243 -2.321 1.00 0.00 N ATOM 513 CA THR A 38 10.784 -2.153 -1.999 1.00 0.00 C ATOM 514 C THR A 38 11.504 -3.364 -2.593 1.00 0.00 C ATOM 515 O THR A 38 10.896 -4.218 -3.206 1.00 0.00 O ATOM 516 CB THR A 38 10.971 -2.134 -0.479 1.00 0.00 C ATOM 517 OG1 THR A 38 12.356 -2.046 -0.175 1.00 0.00 O ATOM 518 CG2 THR A 38 10.393 -3.413 0.126 1.00 0.00 C ATOM 0 H THR A 38 8.803 -2.904 -1.754 1.00 0.00 H new ATOM 0 HA THR A 38 11.199 -1.238 -2.421 1.00 0.00 H new ATOM 0 HB THR A 38 10.451 -1.272 -0.060 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.477 -2.032 0.797 1.00 0.00 H new ATOM 0 HG21 THR A 38 10.527 -3.397 1.208 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.330 -3.477 -0.107 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.909 -4.278 -0.291 1.00 0.00 H new ATOM 526 N ILE A 39 12.793 -3.444 -2.423 1.00 0.00 N ATOM 527 CA ILE A 39 13.546 -4.599 -2.987 1.00 0.00 C ATOM 528 C ILE A 39 13.205 -5.872 -2.207 1.00 0.00 C ATOM 529 O ILE A 39 13.541 -6.966 -2.617 1.00 0.00 O ATOM 530 CB ILE A 39 15.047 -4.327 -2.885 1.00 0.00 C ATOM 531 CG1 ILE A 39 15.444 -3.270 -3.918 1.00 0.00 C ATOM 532 CG2 ILE A 39 15.819 -5.619 -3.157 1.00 0.00 C ATOM 533 CD1 ILE A 39 15.015 -3.732 -5.312 1.00 0.00 C ATOM 0 H ILE A 39 13.358 -2.761 -1.919 1.00 0.00 H new ATOM 0 HA ILE A 39 13.268 -4.733 -4.033 1.00 0.00 H new ATOM 0 HB ILE A 39 15.284 -3.966 -1.884 1.00 0.00 H new ATOM 0 HG12 ILE A 39 14.973 -2.317 -3.678 1.00 0.00 H new ATOM 0 HG13 ILE A 39 16.522 -3.108 -3.893 1.00 0.00 H new ATOM 0 HG21 ILE A 39 16.889 -5.426 -3.084 1.00 0.00 H new ATOM 0 HG22 ILE A 39 15.536 -6.373 -2.423 1.00 0.00 H new ATOM 0 HG23 ILE A 39 15.583 -5.980 -4.158 1.00 0.00 H new ATOM 0 HD11 ILE A 39 15.298 -2.979 -6.048 1.00 0.00 H new ATOM 0 HD12 ILE A 39 15.507 -4.675 -5.550 1.00 0.00 H new ATOM 0 HD13 ILE A 39 13.934 -3.871 -5.332 1.00 0.00 H new ATOM 545 N ILE A 40 12.549 -5.747 -1.088 1.00 0.00 N ATOM 546 CA ILE A 40 12.206 -6.962 -0.296 1.00 0.00 C ATOM 547 C ILE A 40 10.780 -6.835 0.258 1.00 0.00 C ATOM 548 O ILE A 40 10.481 -7.295 1.342 1.00 0.00 O ATOM 549 CB ILE A 40 13.227 -7.123 0.846 1.00 0.00 C ATOM 550 CG1 ILE A 40 13.418 -8.611 1.161 1.00 0.00 C ATOM 551 CG2 ILE A 40 12.754 -6.390 2.108 1.00 0.00 C ATOM 552 CD1 ILE A 40 12.057 -9.305 1.247 1.00 0.00 C ATOM 0 H ILE A 40 12.237 -4.862 -0.689 1.00 0.00 H new ATOM 0 HA ILE A 40 12.246 -7.846 -0.932 1.00 0.00 H new ATOM 0 HB ILE A 40 14.174 -6.689 0.525 1.00 0.00 H new ATOM 0 HG12 ILE A 40 14.027 -9.080 0.388 1.00 0.00 H new ATOM 0 HG13 ILE A 40 13.955 -8.726 2.103 1.00 0.00 H new ATOM 0 HG21 ILE A 40 13.491 -6.518 2.901 1.00 0.00 H new ATOM 0 HG22 ILE A 40 12.636 -5.329 1.890 1.00 0.00 H new ATOM 0 HG23 ILE A 40 11.798 -6.802 2.431 1.00 0.00 H new ATOM 0 HD11 ILE A 40 12.201 -10.362 1.471 1.00 0.00 H new ATOM 0 HD12 ILE A 40 11.463 -8.844 2.036 1.00 0.00 H new ATOM 0 HD13 ILE A 40 11.536 -9.204 0.295 1.00 0.00 H new ATOM 564 N ALA A 41 9.894 -6.216 -0.474 1.00 0.00 N ATOM 565 CA ALA A 41 8.497 -6.073 0.025 1.00 0.00 C ATOM 566 C ALA A 41 7.603 -5.493 -1.073 1.00 0.00 C ATOM 567 O ALA A 41 8.072 -4.981 -2.069 1.00 0.00 O ATOM 568 CB ALA A 41 8.482 -5.141 1.237 1.00 0.00 C ATOM 0 H ALA A 41 10.075 -5.806 -1.390 1.00 0.00 H new ATOM 0 HA ALA A 41 8.119 -7.055 0.311 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.461 -5.036 1.603 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.108 -5.559 2.025 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.867 -4.163 0.949 1.00 0.00 H new ATOM 574 N ASP A 42 6.311 -5.570 -0.891 1.00 0.00 N ATOM 575 CA ASP A 42 5.370 -5.023 -1.910 1.00 0.00 C ATOM 576 C ASP A 42 4.501 -3.945 -1.263 1.00 0.00 C ATOM 577 O ASP A 42 4.889 -3.320 -0.297 1.00 0.00 O ATOM 578 CB ASP A 42 4.478 -6.148 -2.437 1.00 0.00 C ATOM 579 CG ASP A 42 4.495 -6.141 -3.967 1.00 0.00 C ATOM 580 OD1 ASP A 42 3.832 -5.295 -4.544 1.00 0.00 O ATOM 581 OD2 ASP A 42 5.173 -6.982 -4.536 1.00 0.00 O ATOM 0 H ASP A 42 5.866 -5.991 -0.076 1.00 0.00 H new ATOM 0 HA ASP A 42 5.935 -4.592 -2.737 1.00 0.00 H new ATOM 0 HB2 ASP A 42 4.829 -7.110 -2.064 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.459 -6.018 -2.074 1.00 0.00 H new ATOM 586 N CYS A 43 3.329 -3.722 -1.787 1.00 0.00 N ATOM 587 CA CYS A 43 2.439 -2.684 -1.198 1.00 0.00 C ATOM 588 C CYS A 43 0.996 -2.954 -1.628 1.00 0.00 C ATOM 589 O CYS A 43 0.501 -2.379 -2.577 1.00 0.00 O ATOM 590 CB CYS A 43 2.879 -1.302 -1.689 1.00 0.00 C ATOM 591 SG CYS A 43 4.040 -0.582 -0.499 1.00 0.00 S ATOM 0 H CYS A 43 2.949 -4.213 -2.596 1.00 0.00 H new ATOM 0 HA CYS A 43 2.502 -2.715 -0.110 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.350 -1.385 -2.669 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.012 -0.652 -1.806 1.00 0.00 H new ATOM 596 N CYS A 44 0.319 -3.833 -0.938 1.00 0.00 N ATOM 597 CA CYS A 44 -1.090 -4.150 -1.304 1.00 0.00 C ATOM 598 C CYS A 44 -2.045 -3.391 -0.380 1.00 0.00 C ATOM 599 O CYS A 44 -1.736 -3.121 0.763 1.00 0.00 O ATOM 600 CB CYS A 44 -1.325 -5.654 -1.147 1.00 0.00 C ATOM 601 SG CYS A 44 -1.459 -6.423 -2.782 1.00 0.00 S ATOM 0 H CYS A 44 0.683 -4.346 -0.135 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.272 -3.853 -2.337 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.504 -6.104 -0.589 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.235 -5.832 -0.575 1.00 0.00 H new ATOM 606 N ARG A 45 -3.207 -3.051 -0.866 1.00 0.00 N ATOM 607 CA ARG A 45 -4.185 -2.315 -0.016 1.00 0.00 C ATOM 608 C ARG A 45 -5.318 -3.261 0.385 1.00 0.00 C ATOM 609 O ARG A 45 -6.070 -3.730 -0.445 1.00 0.00 O ATOM 610 CB ARG A 45 -4.760 -1.135 -0.802 1.00 0.00 C ATOM 611 CG ARG A 45 -5.760 -0.376 0.072 1.00 0.00 C ATOM 612 CD ARG A 45 -6.926 0.110 -0.790 1.00 0.00 C ATOM 613 NE ARG A 45 -6.560 1.400 -1.439 1.00 0.00 N ATOM 614 CZ ARG A 45 -7.043 1.700 -2.614 1.00 0.00 C ATOM 615 NH1 ARG A 45 -7.140 0.780 -3.534 1.00 0.00 N ATOM 616 NH2 ARG A 45 -7.429 2.921 -2.868 1.00 0.00 N ATOM 0 H ARG A 45 -3.522 -3.251 -1.815 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.684 -1.944 0.878 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -3.957 -0.468 -1.116 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.251 -1.492 -1.707 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -6.128 -1.023 0.868 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.270 0.472 0.551 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.167 -0.635 -1.548 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -7.817 0.240 -0.176 1.00 0.00 H new ATOM 0 HE ARG A 45 -5.932 2.049 -0.965 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -6.838 -0.174 -3.335 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -7.517 1.015 -4.452 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -7.353 3.640 -2.148 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -7.806 3.156 -3.786 1.00 0.00 H new ATOM 630 N LYS A 46 -5.445 -3.549 1.652 1.00 0.00 N ATOM 631 CA LYS A 46 -6.527 -4.469 2.106 1.00 0.00 C ATOM 632 C LYS A 46 -7.874 -3.991 1.558 1.00 0.00 C ATOM 633 O LYS A 46 -8.576 -3.227 2.191 1.00 0.00 O ATOM 634 CB LYS A 46 -6.576 -4.483 3.635 1.00 0.00 C ATOM 635 CG LYS A 46 -7.124 -5.828 4.115 1.00 0.00 C ATOM 636 CD LYS A 46 -7.802 -5.648 5.475 1.00 0.00 C ATOM 637 CE LYS A 46 -8.542 -6.934 5.852 1.00 0.00 C ATOM 638 NZ LYS A 46 -8.617 -7.046 7.336 1.00 0.00 N ATOM 0 H LYS A 46 -4.845 -3.186 2.393 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.323 -5.475 1.738 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -5.579 -4.318 4.043 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.207 -3.671 3.997 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -7.837 -6.221 3.391 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -6.316 -6.555 4.193 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.058 -5.408 6.235 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -8.500 -4.812 5.437 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -9.545 -6.927 5.426 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -8.025 -7.799 5.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -9.120 -7.919 7.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.655 -7.071 7.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -9.128 -6.226 7.721 1.00 0.00 H new ATOM 652 N LYS A 47 -8.243 -4.438 0.389 1.00 0.00 N ATOM 653 CA LYS A 47 -9.546 -4.015 -0.197 1.00 0.00 C ATOM 654 C LYS A 47 -9.650 -2.489 -0.172 1.00 0.00 C ATOM 655 O LYS A 47 -8.796 -1.806 0.356 1.00 0.00 O ATOM 656 CB LYS A 47 -10.691 -4.620 0.618 1.00 0.00 C ATOM 657 CG LYS A 47 -11.094 -5.965 0.011 1.00 0.00 C ATOM 658 CD LYS A 47 -11.710 -6.852 1.095 1.00 0.00 C ATOM 659 CE LYS A 47 -12.451 -8.018 0.439 1.00 0.00 C ATOM 660 NZ LYS A 47 -13.591 -7.493 -0.365 1.00 0.00 N ATOM 0 H LYS A 47 -7.697 -5.079 -0.187 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.610 -4.363 -1.228 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -10.382 -4.755 1.655 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -11.544 -3.942 0.625 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -11.809 -5.811 -0.797 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -10.223 -6.455 -0.423 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -10.931 -7.229 1.758 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -12.397 -6.270 1.709 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -11.771 -8.582 -0.200 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -12.816 -8.706 1.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -14.464 -7.989 -0.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -13.701 -6.474 -0.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -13.404 -7.649 -1.376 1.00 0.00 H new ATOM 674 N LYS A 48 -10.692 -1.951 -0.742 1.00 0.00 N ATOM 675 CA LYS A 48 -10.856 -0.470 -0.755 1.00 0.00 C ATOM 676 C LYS A 48 -9.924 0.136 -1.806 1.00 0.00 C ATOM 677 O LYS A 48 -9.353 1.188 -1.599 1.00 0.00 O ATOM 678 CB LYS A 48 -10.506 0.094 0.623 1.00 0.00 C ATOM 679 CG LYS A 48 -11.668 0.948 1.136 1.00 0.00 C ATOM 680 CD LYS A 48 -11.598 2.339 0.502 1.00 0.00 C ATOM 681 CE LYS A 48 -12.098 3.381 1.504 1.00 0.00 C ATOM 682 NZ LYS A 48 -13.510 3.080 1.871 1.00 0.00 N ATOM 0 H LYS A 48 -11.438 -2.474 -1.200 1.00 0.00 H new ATOM 0 HA LYS A 48 -11.889 -0.220 -0.998 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -10.303 -0.719 1.320 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -9.599 0.695 0.562 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -12.618 0.473 0.892 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -11.622 1.029 2.222 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -10.573 2.565 0.207 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -12.204 2.369 -0.403 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -11.470 3.375 2.395 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -12.028 4.379 1.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -13.931 3.907 2.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -14.052 2.857 1.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -13.535 2.266 2.517 1.00 0.00 H new