USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 195 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 VAL N :NH3+ 152:sc= 0.757 (180deg=-0.296) USER MOD Single : A 3 HIS : no HE2:sc= -0.717 K(o=-0.72,f=-1.4) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0103 USER MOD Single : A 14 THR OG1 : rot -55:sc= -0.623 USER MOD Single : A 15 THR OG1 : rot 180:sc=-0.00326 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 127:sc= 0.709 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 11.014 3.995 0.544 1.00 0.00 N ATOM 2 CA VAL A 1 9.659 3.640 1.038 1.00 0.00 C ATOM 3 C VAL A 1 8.615 3.789 -0.063 1.00 0.00 C ATOM 4 O VAL A 1 8.816 4.528 -1.028 1.00 0.00 O ATOM 5 CB VAL A 1 9.253 4.522 2.236 1.00 0.00 C ATOM 6 CG1 VAL A 1 9.965 4.066 3.500 1.00 0.00 C ATOM 7 CG2 VAL A 1 9.550 5.986 1.947 1.00 0.00 C ATOM 0 H1 VAL A 1 11.591 4.345 1.335 1.00 0.00 H new ATOM 0 H2 VAL A 1 11.465 3.153 0.132 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.936 4.736 -0.182 1.00 0.00 H new ATOM 0 HA VAL A 1 9.700 2.598 1.357 1.00 0.00 H new ATOM 0 HB VAL A 1 8.179 4.417 2.393 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.666 4.700 4.335 1.00 0.00 H new ATOM 0 HG12 VAL A 1 9.697 3.032 3.716 1.00 0.00 H new ATOM 0 HG13 VAL A 1 11.043 4.139 3.357 1.00 0.00 H new ATOM 0 HG21 VAL A 1 9.257 6.593 2.804 1.00 0.00 H new ATOM 0 HG22 VAL A 1 10.617 6.111 1.762 1.00 0.00 H new ATOM 0 HG23 VAL A 1 8.989 6.304 1.068 1.00 0.00 H new ATOM 19 N ILE A 2 7.503 3.077 0.086 1.00 0.00 N ATOM 20 CA ILE A 2 6.425 3.120 -0.894 1.00 0.00 C ATOM 21 C ILE A 2 5.388 4.181 -0.530 1.00 0.00 C ATOM 22 O ILE A 2 4.901 4.223 0.600 1.00 0.00 O ATOM 23 CB ILE A 2 5.729 1.748 -1.013 1.00 0.00 C ATOM 24 CG1 ILE A 2 6.746 0.609 -0.863 1.00 0.00 C ATOM 25 CG2 ILE A 2 4.995 1.639 -2.339 1.00 0.00 C ATOM 26 CD1 ILE A 2 7.845 0.625 -1.906 1.00 0.00 C ATOM 0 H ILE A 2 7.325 2.461 0.879 1.00 0.00 H new ATOM 0 HA ILE A 2 6.874 3.378 -1.853 1.00 0.00 H new ATOM 0 HB ILE A 2 5.000 1.661 -0.207 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.198 0.667 0.127 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.220 -0.344 -0.918 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.510 0.665 -2.407 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.243 2.425 -2.404 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.706 1.748 -3.158 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.523 -0.210 -1.733 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.405 0.535 -2.899 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.398 1.562 -1.837 1.00 0.00 H new ATOM 38 N HIS A 3 5.056 5.039 -1.493 1.00 0.00 N ATOM 39 CA HIS A 3 4.079 6.102 -1.270 1.00 0.00 C ATOM 40 C HIS A 3 2.910 5.988 -2.247 1.00 0.00 C ATOM 41 O HIS A 3 1.750 6.124 -1.856 1.00 0.00 O ATOM 42 CB HIS A 3 4.744 7.473 -1.411 1.00 0.00 C ATOM 43 CG HIS A 3 5.585 7.854 -0.232 1.00 0.00 C ATOM 44 ND1 HIS A 3 5.342 8.973 0.536 1.00 0.00 N ATOM 45 CD2 HIS A 3 6.673 7.257 0.312 1.00 0.00 C ATOM 46 CE1 HIS A 3 6.243 9.050 1.499 1.00 0.00 C ATOM 47 NE2 HIS A 3 7.061 8.020 1.385 1.00 0.00 N ATOM 0 H HIS A 3 5.449 5.019 -2.434 1.00 0.00 H new ATOM 0 HA HIS A 3 3.692 5.995 -0.257 1.00 0.00 H new ATOM 0 HB2 HIS A 3 5.365 7.476 -2.306 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.972 8.229 -1.556 1.00 0.00 H new ATOM 0 HD1 HIS A 3 4.584 9.638 0.384 1.00 0.00 H new ATOM 0 HD2 HIS A 3 7.146 6.350 -0.034 1.00 0.00 H new ATOM 0 HE1 HIS A 3 6.301 9.823 2.251 1.00 0.00 H new ATOM 56 N CYS A 4 3.228 5.736 -3.516 1.00 0.00 N ATOM 57 CA CYS A 4 2.213 5.598 -4.561 1.00 0.00 C ATOM 58 C CYS A 4 1.360 6.861 -4.684 1.00 0.00 C ATOM 59 O CYS A 4 1.695 7.774 -5.439 1.00 0.00 O ATOM 60 CB CYS A 4 1.319 4.384 -4.291 1.00 0.00 C ATOM 61 SG CYS A 4 2.118 3.069 -3.315 1.00 0.00 S ATOM 0 H CYS A 4 4.186 5.623 -3.847 1.00 0.00 H new ATOM 0 HA CYS A 4 2.736 5.449 -5.506 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.423 4.716 -3.767 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.994 3.967 -5.244 1.00 0.00 H new ATOM 66 N ASP A 5 0.254 6.905 -3.943 1.00 0.00 N ATOM 67 CA ASP A 5 -0.647 8.053 -3.978 1.00 0.00 C ATOM 68 C ASP A 5 -0.112 9.197 -3.122 1.00 0.00 C ATOM 69 O ASP A 5 -0.758 10.237 -2.989 1.00 0.00 O ATOM 70 CB ASP A 5 -2.041 7.650 -3.495 1.00 0.00 C ATOM 71 CG ASP A 5 -3.141 8.215 -4.372 1.00 0.00 C ATOM 72 OD1 ASP A 5 -3.176 9.450 -4.557 1.00 0.00 O ATOM 73 OD2 ASP A 5 -3.966 7.424 -4.875 1.00 0.00 O ATOM 0 H ASP A 5 -0.039 6.159 -3.312 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.712 8.397 -5.010 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.116 6.563 -3.477 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.182 7.996 -2.471 1.00 0.00 H new ATOM 78 N ALA A 6 1.070 8.996 -2.545 1.00 0.00 N ATOM 79 CA ALA A 6 1.698 10.008 -1.700 1.00 0.00 C ATOM 80 C ALA A 6 0.802 10.383 -0.522 1.00 0.00 C ATOM 81 O ALA A 6 1.005 11.413 0.120 1.00 0.00 O ATOM 82 CB ALA A 6 2.043 11.243 -2.520 1.00 0.00 C ATOM 0 H ALA A 6 1.613 8.139 -2.648 1.00 0.00 H new ATOM 0 HA ALA A 6 2.618 9.584 -1.297 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.510 11.988 -1.876 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.733 10.969 -3.318 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.133 11.658 -2.954 1.00 0.00 H new ATOM 88 N ALA A 7 -0.188 9.540 -0.243 1.00 0.00 N ATOM 89 CA ALA A 7 -1.113 9.781 0.858 1.00 0.00 C ATOM 90 C ALA A 7 -0.744 8.935 2.072 1.00 0.00 C ATOM 91 O ALA A 7 -0.878 9.377 3.213 1.00 0.00 O ATOM 92 CB ALA A 7 -2.541 9.488 0.422 1.00 0.00 C ATOM 0 H ALA A 7 -0.370 8.683 -0.765 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.041 10.831 1.141 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.221 9.672 1.254 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.806 10.136 -0.414 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.620 8.446 0.113 1.00 0.00 H new ATOM 98 N THR A 8 -0.276 7.718 1.814 1.00 0.00 N ATOM 99 CA THR A 8 0.118 6.806 2.880 1.00 0.00 C ATOM 100 C THR A 8 1.550 6.321 2.680 1.00 0.00 C ATOM 101 O THR A 8 2.085 6.378 1.572 1.00 0.00 O ATOM 102 CB THR A 8 -0.823 5.587 2.956 1.00 0.00 C ATOM 103 OG1 THR A 8 -0.537 4.819 4.131 1.00 0.00 O ATOM 104 CG2 THR A 8 -0.673 4.707 1.724 1.00 0.00 C ATOM 0 H THR A 8 -0.160 7.341 0.873 1.00 0.00 H new ATOM 0 HA THR A 8 0.051 7.361 3.816 1.00 0.00 H new ATOM 0 HB THR A 8 -1.849 5.953 3.000 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.140 4.048 4.173 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.347 3.854 1.802 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.919 5.284 0.833 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.355 4.352 1.654 1.00 0.00 H new ATOM 112 N ILE A 9 2.165 5.841 3.756 1.00 0.00 N ATOM 113 CA ILE A 9 3.534 5.342 3.695 1.00 0.00 C ATOM 114 C ILE A 9 3.572 3.830 3.891 1.00 0.00 C ATOM 115 O ILE A 9 2.806 3.276 4.680 1.00 0.00 O ATOM 116 CB ILE A 9 4.430 6.020 4.751 1.00 0.00 C ATOM 117 CG1 ILE A 9 4.365 7.542 4.598 1.00 0.00 C ATOM 118 CG2 ILE A 9 5.867 5.531 4.627 1.00 0.00 C ATOM 119 CD1 ILE A 9 4.860 8.297 5.813 1.00 0.00 C ATOM 0 H ILE A 9 1.737 5.787 4.680 1.00 0.00 H new ATOM 0 HA ILE A 9 3.919 5.585 2.705 1.00 0.00 H new ATOM 0 HB ILE A 9 4.064 5.753 5.742 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.957 7.837 3.732 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.335 7.834 4.394 1.00 0.00 H new ATOM 0 HG21 ILE A 9 6.484 6.021 5.380 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.898 4.452 4.777 1.00 0.00 H new ATOM 0 HG23 ILE A 9 6.248 5.770 3.634 1.00 0.00 H new ATOM 0 HD11 ILE A 9 4.784 9.369 5.631 1.00 0.00 H new ATOM 0 HD12 ILE A 9 4.253 8.032 6.678 1.00 0.00 H new ATOM 0 HD13 ILE A 9 5.900 8.035 6.006 1.00 0.00 H new ATOM 131 N CYS A 10 4.464 3.169 3.161 1.00 0.00 N ATOM 132 CA CYS A 10 4.601 1.720 3.243 1.00 0.00 C ATOM 133 C CYS A 10 6.071 1.316 3.337 1.00 0.00 C ATOM 134 O CYS A 10 6.954 2.070 2.928 1.00 0.00 O ATOM 135 CB CYS A 10 3.955 1.067 2.021 1.00 0.00 C ATOM 136 SG CYS A 10 2.134 1.049 2.069 1.00 0.00 S ATOM 0 H CYS A 10 5.104 3.615 2.504 1.00 0.00 H new ATOM 0 HA CYS A 10 4.095 1.377 4.145 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.280 1.596 1.125 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.316 0.042 1.935 1.00 0.00 H new ATOM 141 N PRO A 11 6.359 0.114 3.877 1.00 0.00 N ATOM 142 CA PRO A 11 7.733 -0.374 4.013 1.00 0.00 C ATOM 143 C PRO A 11 8.304 -0.863 2.686 1.00 0.00 C ATOM 144 O PRO A 11 7.599 -1.480 1.888 1.00 0.00 O ATOM 145 CB PRO A 11 7.597 -1.532 5.000 1.00 0.00 C ATOM 146 CG PRO A 11 6.214 -2.046 4.793 1.00 0.00 C ATOM 147 CD PRO A 11 5.374 -0.861 4.392 1.00 0.00 C ATOM 0 HA PRO A 11 8.417 0.407 4.345 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.340 -2.306 4.807 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.745 -1.197 6.027 1.00 0.00 H new ATOM 0 HG2 PRO A 11 6.197 -2.814 4.019 1.00 0.00 H new ATOM 0 HG3 PRO A 11 5.830 -2.504 5.704 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.642 -1.130 3.631 1.00 0.00 H new ATOM 0 HD3 PRO A 11 4.819 -0.459 5.240 1.00 0.00 H new ATOM 155 N ASP A 12 9.583 -0.579 2.458 1.00 0.00 N ATOM 156 CA ASP A 12 10.254 -0.986 1.227 1.00 0.00 C ATOM 157 C ASP A 12 10.137 -2.493 1.009 1.00 0.00 C ATOM 158 O ASP A 12 10.878 -3.275 1.606 1.00 0.00 O ATOM 159 CB ASP A 12 11.728 -0.581 1.267 1.00 0.00 C ATOM 160 CG ASP A 12 11.919 0.920 1.161 1.00 0.00 C ATOM 161 OD1 ASP A 12 11.878 1.599 2.209 1.00 0.00 O ATOM 162 OD2 ASP A 12 12.110 1.415 0.031 1.00 0.00 O ATOM 0 H ASP A 12 10.177 -0.068 3.111 1.00 0.00 H new ATOM 0 HA ASP A 12 9.765 -0.479 0.395 1.00 0.00 H new ATOM 0 HB2 ASP A 12 12.174 -0.937 2.196 1.00 0.00 H new ATOM 0 HB3 ASP A 12 12.259 -1.070 0.450 1.00 0.00 H new ATOM 167 N GLY A 13 9.202 -2.893 0.152 1.00 0.00 N ATOM 168 CA GLY A 13 9.005 -4.304 -0.129 1.00 0.00 C ATOM 169 C GLY A 13 7.540 -4.669 -0.263 1.00 0.00 C ATOM 170 O GLY A 13 7.204 -5.808 -0.589 1.00 0.00 O ATOM 0 H GLY A 13 8.577 -2.265 -0.353 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.527 -4.564 -1.050 1.00 0.00 H new ATOM 0 HA3 GLY A 13 9.452 -4.896 0.669 1.00 0.00 H new ATOM 174 N THR A 14 6.667 -3.699 -0.012 1.00 0.00 N ATOM 175 CA THR A 14 5.229 -3.919 -0.109 1.00 0.00 C ATOM 176 C THR A 14 4.633 -3.115 -1.259 1.00 0.00 C ATOM 177 O THR A 14 5.150 -2.058 -1.622 1.00 0.00 O ATOM 178 CB THR A 14 4.512 -3.536 1.199 1.00 0.00 C ATOM 179 OG1 THR A 14 5.001 -2.278 1.677 1.00 0.00 O ATOM 180 CG2 THR A 14 4.720 -4.603 2.263 1.00 0.00 C ATOM 0 H THR A 14 6.931 -2.752 0.260 1.00 0.00 H new ATOM 0 HA THR A 14 5.080 -4.983 -0.294 1.00 0.00 H new ATOM 0 HB THR A 14 3.445 -3.455 0.991 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.975 -2.322 1.777 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.204 -4.310 3.178 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.320 -5.553 1.909 1.00 0.00 H new ATOM 0 HG23 THR A 14 5.785 -4.712 2.466 1.00 0.00 H new ATOM 188 N THR A 15 3.547 -3.623 -1.831 1.00 0.00 N ATOM 189 CA THR A 15 2.887 -2.949 -2.943 1.00 0.00 C ATOM 190 C THR A 15 1.594 -2.277 -2.494 1.00 0.00 C ATOM 191 O THR A 15 0.960 -2.710 -1.532 1.00 0.00 O ATOM 192 CB THR A 15 2.574 -3.932 -4.087 1.00 0.00 C ATOM 193 OG1 THR A 15 1.974 -3.233 -5.184 1.00 0.00 O ATOM 194 CG2 THR A 15 1.642 -5.038 -3.613 1.00 0.00 C ATOM 0 H THR A 15 3.106 -4.497 -1.544 1.00 0.00 H new ATOM 0 HA THR A 15 3.578 -2.188 -3.306 1.00 0.00 H new ATOM 0 HB THR A 15 3.511 -4.384 -4.413 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.780 -3.865 -5.908 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.436 -5.719 -4.439 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.114 -5.587 -2.799 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.707 -4.601 -3.262 1.00 0.00 H new ATOM 202 N CYS A 16 1.208 -1.217 -3.197 1.00 0.00 N ATOM 203 CA CYS A 16 -0.013 -0.486 -2.872 1.00 0.00 C ATOM 204 C CYS A 16 -1.241 -1.255 -3.343 1.00 0.00 C ATOM 205 O CYS A 16 -1.464 -1.409 -4.544 1.00 0.00 O ATOM 206 CB CYS A 16 0.003 0.905 -3.511 1.00 0.00 C ATOM 207 SG CYS A 16 1.592 1.362 -4.277 1.00 0.00 S ATOM 0 H CYS A 16 1.722 -0.845 -3.995 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.060 -0.375 -1.789 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.779 0.953 -4.269 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.246 1.644 -2.750 1.00 0.00 H new ATOM 212 N SER A 17 -2.036 -1.738 -2.393 1.00 0.00 N ATOM 213 CA SER A 17 -3.241 -2.491 -2.722 1.00 0.00 C ATOM 214 C SER A 17 -4.482 -1.816 -2.151 1.00 0.00 C ATOM 215 O SER A 17 -4.456 -1.284 -1.041 1.00 0.00 O ATOM 216 CB SER A 17 -3.133 -3.922 -2.192 1.00 0.00 C ATOM 217 OG SER A 17 -3.108 -4.859 -3.255 1.00 0.00 O ATOM 0 H SER A 17 -1.868 -1.622 -1.394 1.00 0.00 H new ATOM 0 HA SER A 17 -3.335 -2.518 -3.808 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.229 -4.024 -1.592 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.977 -4.135 -1.535 1.00 0.00 H new ATOM 0 HG SER A 17 -3.037 -5.766 -2.890 1.00 0.00 H new ATOM 223 N LEU A 18 -5.569 -1.844 -2.916 1.00 0.00 N ATOM 224 CA LEU A 18 -6.822 -1.238 -2.485 1.00 0.00 C ATOM 225 C LEU A 18 -7.755 -2.287 -1.894 1.00 0.00 C ATOM 226 O LEU A 18 -8.053 -3.299 -2.528 1.00 0.00 O ATOM 227 CB LEU A 18 -7.508 -0.529 -3.655 1.00 0.00 C ATOM 228 CG LEU A 18 -7.293 0.986 -3.716 1.00 0.00 C ATOM 229 CD1 LEU A 18 -7.936 1.562 -4.967 1.00 0.00 C ATOM 230 CD2 LEU A 18 -7.856 1.659 -2.472 1.00 0.00 C ATOM 0 H LEU A 18 -5.606 -2.280 -3.837 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.592 -0.503 -1.714 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -7.150 -0.968 -4.586 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.579 -0.726 -3.601 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.221 1.179 -3.755 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.775 2.640 -4.996 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.489 1.104 -5.850 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.006 1.356 -4.954 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.693 2.735 -2.535 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.925 1.457 -2.401 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.354 1.267 -1.587 1.00 0.00 H new ATOM 242 N SER A 19 -8.212 -2.035 -0.673 1.00 0.00 N ATOM 243 CA SER A 19 -9.110 -2.950 0.017 1.00 0.00 C ATOM 244 C SER A 19 -10.539 -2.815 -0.517 1.00 0.00 C ATOM 245 O SER A 19 -10.860 -1.837 -1.191 1.00 0.00 O ATOM 246 CB SER A 19 -9.071 -2.674 1.523 1.00 0.00 C ATOM 247 OG SER A 19 -10.284 -2.097 1.973 1.00 0.00 O ATOM 0 H SER A 19 -7.973 -1.199 -0.139 1.00 0.00 H new ATOM 0 HA SER A 19 -8.779 -3.972 -0.166 1.00 0.00 H new ATOM 0 HB2 SER A 19 -8.887 -3.604 2.061 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.241 -2.005 1.751 1.00 0.00 H new ATOM 0 HG SER A 19 -10.632 -2.615 2.729 1.00 0.00 H new ATOM 253 N PRO A 20 -11.418 -3.799 -0.229 1.00 0.00 N ATOM 254 CA PRO A 20 -12.813 -3.779 -0.691 1.00 0.00 C ATOM 255 C PRO A 20 -13.547 -2.502 -0.292 1.00 0.00 C ATOM 256 O PRO A 20 -14.646 -2.230 -0.777 1.00 0.00 O ATOM 257 CB PRO A 20 -13.455 -4.993 0.000 1.00 0.00 C ATOM 258 CG PRO A 20 -12.480 -5.429 1.042 1.00 0.00 C ATOM 259 CD PRO A 20 -11.127 -5.009 0.555 1.00 0.00 C ATOM 0 HA PRO A 20 -12.867 -3.815 -1.779 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -14.413 -4.727 0.447 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -13.648 -5.793 -0.715 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -12.707 -4.969 2.004 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -12.523 -6.508 1.187 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.447 -4.801 1.381 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -10.660 -5.782 -0.055 1.00 0.00 H new ATOM 267 N TYR A 21 -12.939 -1.726 0.599 1.00 0.00 N ATOM 268 CA TYR A 21 -13.541 -0.484 1.070 1.00 0.00 C ATOM 269 C TYR A 21 -12.677 0.719 0.699 1.00 0.00 C ATOM 270 O TYR A 21 -12.665 1.728 1.405 1.00 0.00 O ATOM 271 CB TYR A 21 -13.743 -0.535 2.588 1.00 0.00 C ATOM 272 CG TYR A 21 -13.700 -1.934 3.167 1.00 0.00 C ATOM 273 CD1 TYR A 21 -14.643 -2.888 2.804 1.00 0.00 C ATOM 274 CD2 TYR A 21 -12.715 -2.300 4.076 1.00 0.00 C ATOM 275 CE1 TYR A 21 -14.607 -4.164 3.331 1.00 0.00 C ATOM 276 CE2 TYR A 21 -12.672 -3.574 4.607 1.00 0.00 C ATOM 277 CZ TYR A 21 -13.620 -4.502 4.233 1.00 0.00 C ATOM 278 OH TYR A 21 -13.581 -5.772 4.760 1.00 0.00 O ATOM 0 H TYR A 21 -12.029 -1.935 1.010 1.00 0.00 H new ATOM 0 HA TYR A 21 -14.510 -0.373 0.584 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -12.973 0.070 3.067 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -14.703 -0.081 2.832 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -15.417 -2.627 2.098 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -11.970 -1.576 4.372 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -15.348 -4.893 3.038 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -11.899 -3.842 5.312 1.00 0.00 H new ATOM 0 HH TYR A 21 -12.824 -5.847 5.378 1.00 0.00 H new ATOM 288 N GLY A 22 -11.959 0.605 -0.416 1.00 0.00 N ATOM 289 CA GLY A 22 -11.102 1.688 -0.866 1.00 0.00 C ATOM 290 C GLY A 22 -10.081 2.094 0.178 1.00 0.00 C ATOM 291 O GLY A 22 -9.922 3.278 0.473 1.00 0.00 O ATOM 0 H GLY A 22 -11.956 -0.220 -1.016 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.585 1.383 -1.776 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.717 2.551 -1.123 1.00 0.00 H new ATOM 295 N VAL A 23 -9.387 1.108 0.737 1.00 0.00 N ATOM 296 CA VAL A 23 -8.375 1.366 1.755 1.00 0.00 C ATOM 297 C VAL A 23 -6.982 1.019 1.243 1.00 0.00 C ATOM 298 O VAL A 23 -6.696 -0.136 0.928 1.00 0.00 O ATOM 299 CB VAL A 23 -8.652 0.567 3.042 1.00 0.00 C ATOM 300 CG1 VAL A 23 -7.741 1.030 4.168 1.00 0.00 C ATOM 301 CG2 VAL A 23 -10.113 0.694 3.444 1.00 0.00 C ATOM 0 H VAL A 23 -9.507 0.123 0.502 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.421 2.431 1.984 1.00 0.00 H new ATOM 0 HB VAL A 23 -8.441 -0.484 2.846 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.953 0.453 5.068 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.701 0.882 3.879 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.916 2.088 4.366 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.291 0.123 4.355 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.352 1.743 3.620 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.745 0.307 2.645 1.00 0.00 H new ATOM 311 N TRP A 24 -6.120 2.027 1.160 1.00 0.00 N ATOM 312 CA TRP A 24 -4.756 1.830 0.682 1.00 0.00 C ATOM 313 C TRP A 24 -3.887 1.172 1.749 1.00 0.00 C ATOM 314 O TRP A 24 -3.480 1.816 2.717 1.00 0.00 O ATOM 315 CB TRP A 24 -4.143 3.168 0.266 1.00 0.00 C ATOM 316 CG TRP A 24 -4.766 3.747 -0.967 1.00 0.00 C ATOM 317 CD1 TRP A 24 -5.640 4.795 -1.030 1.00 0.00 C ATOM 318 CD2 TRP A 24 -4.566 3.309 -2.316 1.00 0.00 C ATOM 319 NE1 TRP A 24 -5.992 5.037 -2.336 1.00 0.00 N ATOM 320 CE2 TRP A 24 -5.346 4.138 -3.144 1.00 0.00 C ATOM 321 CE3 TRP A 24 -3.800 2.298 -2.904 1.00 0.00 C ATOM 322 CZ2 TRP A 24 -5.383 3.986 -4.528 1.00 0.00 C ATOM 323 CZ3 TRP A 24 -3.838 2.148 -4.277 1.00 0.00 C ATOM 324 CH2 TRP A 24 -4.624 2.988 -5.076 1.00 0.00 C ATOM 0 H TRP A 24 -6.342 2.989 1.418 1.00 0.00 H new ATOM 0 HA TRP A 24 -4.797 1.168 -0.183 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -4.248 3.879 1.086 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -3.075 3.033 0.096 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -6.001 5.352 -0.178 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -6.630 5.767 -2.653 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -3.190 1.646 -2.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.989 4.632 -5.146 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.251 1.370 -4.742 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -4.631 2.845 -6.146 1.00 0.00 H new ATOM 335 N TYR A 25 -3.602 -0.114 1.562 1.00 0.00 N ATOM 336 CA TYR A 25 -2.774 -0.858 2.504 1.00 0.00 C ATOM 337 C TYR A 25 -1.570 -1.476 1.798 1.00 0.00 C ATOM 338 O TYR A 25 -1.592 -1.694 0.584 1.00 0.00 O ATOM 339 CB TYR A 25 -3.596 -1.945 3.202 1.00 0.00 C ATOM 340 CG TYR A 25 -4.119 -3.020 2.274 1.00 0.00 C ATOM 341 CD1 TYR A 25 -5.330 -2.864 1.611 1.00 0.00 C ATOM 342 CD2 TYR A 25 -3.405 -4.194 2.067 1.00 0.00 C ATOM 343 CE1 TYR A 25 -5.813 -3.846 0.768 1.00 0.00 C ATOM 344 CE2 TYR A 25 -3.882 -5.181 1.225 1.00 0.00 C ATOM 345 CZ TYR A 25 -5.087 -5.002 0.579 1.00 0.00 C ATOM 346 OH TYR A 25 -5.566 -5.982 -0.260 1.00 0.00 O ATOM 0 H TYR A 25 -3.932 -0.661 0.767 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.409 -0.160 3.258 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.981 -2.412 3.971 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.440 -1.477 3.710 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.903 -1.960 1.757 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.461 -4.338 2.573 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.756 -3.708 0.259 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.314 -6.087 1.074 1.00 0.00 H new ATOM 0 HH TYR A 25 -4.934 -6.730 -0.283 1.00 0.00 H new ATOM 356 N CYS A 26 -0.520 -1.747 2.567 1.00 0.00 N ATOM 357 CA CYS A 26 0.701 -2.331 2.023 1.00 0.00 C ATOM 358 C CYS A 26 0.628 -3.854 2.014 1.00 0.00 C ATOM 359 O CYS A 26 0.697 -4.496 3.063 1.00 0.00 O ATOM 360 CB CYS A 26 1.912 -1.870 2.836 1.00 0.00 C ATOM 361 SG CYS A 26 1.712 -0.224 3.589 1.00 0.00 S ATOM 0 H CYS A 26 -0.490 -1.571 3.571 1.00 0.00 H new ATOM 0 HA CYS A 26 0.808 -1.990 0.993 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.107 -2.598 3.624 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.789 -1.858 2.189 1.00 0.00 H new ATOM 366 N SER A 27 0.493 -4.425 0.821 1.00 0.00 N ATOM 367 CA SER A 27 0.417 -5.873 0.667 1.00 0.00 C ATOM 368 C SER A 27 1.798 -6.456 0.366 1.00 0.00 C ATOM 369 O SER A 27 2.401 -6.138 -0.659 1.00 0.00 O ATOM 370 CB SER A 27 -0.561 -6.238 -0.454 1.00 0.00 C ATOM 371 OG SER A 27 -0.135 -7.399 -1.146 1.00 0.00 O ATOM 0 H SER A 27 0.434 -3.905 -0.055 1.00 0.00 H new ATOM 0 HA SER A 27 0.056 -6.298 1.604 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.553 -6.404 -0.035 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.645 -5.405 -1.152 1.00 0.00 H new ATOM 0 HG SER A 27 -0.777 -7.611 -1.855 1.00 0.00 H new ATOM 377 N PRO A 28 2.323 -7.318 1.259 1.00 0.00 N ATOM 378 CA PRO A 28 3.640 -7.936 1.076 1.00 0.00 C ATOM 379 C PRO A 28 3.645 -8.979 -0.035 1.00 0.00 C ATOM 380 O PRO A 28 2.824 -9.897 -0.043 1.00 0.00 O ATOM 381 CB PRO A 28 3.915 -8.596 2.427 1.00 0.00 C ATOM 382 CG PRO A 28 2.567 -8.867 2.999 1.00 0.00 C ATOM 383 CD PRO A 28 1.678 -7.754 2.515 1.00 0.00 C ATOM 0 HA PRO A 28 4.393 -7.205 0.782 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.487 -9.516 2.309 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.496 -7.941 3.076 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.192 -9.836 2.671 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.603 -8.891 4.088 1.00 0.00 H new ATOM 0 HD2 PRO A 28 0.659 -8.100 2.344 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.621 -6.942 3.240 1.00 0.00 H new ATOM 391 N PHE A 29 4.577 -8.833 -0.971 1.00 0.00 N ATOM 392 CA PHE A 29 4.692 -9.762 -2.088 1.00 0.00 C ATOM 393 C PHE A 29 6.052 -10.451 -2.088 1.00 0.00 C ATOM 394 O PHE A 29 6.217 -11.522 -2.672 1.00 0.00 O ATOM 395 CB PHE A 29 4.473 -9.027 -3.413 1.00 0.00 C ATOM 396 CG PHE A 29 5.417 -7.879 -3.638 1.00 0.00 C ATOM 397 CD1 PHE A 29 6.644 -8.080 -4.253 1.00 0.00 C ATOM 398 CD2 PHE A 29 5.075 -6.598 -3.238 1.00 0.00 C ATOM 399 CE1 PHE A 29 7.510 -7.024 -4.463 1.00 0.00 C ATOM 400 CE2 PHE A 29 5.937 -5.538 -3.446 1.00 0.00 C ATOM 401 CZ PHE A 29 7.156 -5.751 -4.059 1.00 0.00 C ATOM 0 H PHE A 29 5.264 -8.079 -0.978 1.00 0.00 H new ATOM 0 HA PHE A 29 3.923 -10.526 -1.974 1.00 0.00 H new ATOM 0 HB2 PHE A 29 4.579 -9.737 -4.233 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.449 -8.654 -3.445 1.00 0.00 H new ATOM 0 HD1 PHE A 29 6.926 -9.073 -4.571 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.123 -6.425 -2.758 1.00 0.00 H new ATOM 0 HE1 PHE A 29 8.463 -7.193 -4.943 1.00 0.00 H new ATOM 0 HE2 PHE A 29 5.658 -4.544 -3.129 1.00 0.00 H new ATOM 0 HZ PHE A 29 7.831 -4.924 -4.222 1.00 0.00 H new