USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 137 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 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0513 USER MOD Single : A 16 GLN : amide:sc= -0.317 X(o=-0.32,f=-0.088) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -6.098 -8.843 3.515 1.00 0.00 N ATOM 2 CA PRO A 1 -5.238 -8.227 4.561 1.00 0.00 C ATOM 3 C PRO A 1 -3.921 -7.719 3.970 1.00 0.00 C ATOM 4 O PRO A 1 -3.455 -8.230 2.953 1.00 0.00 O ATOM 5 CB PRO A 1 -4.994 -9.293 5.634 1.00 0.00 C ATOM 6 CG PRO A 1 -5.681 -10.513 5.112 1.00 0.00 C ATOM 7 CD PRO A 1 -6.712 -10.035 4.119 1.00 0.00 C ATOM 0 H2 PRO A 1 -5.546 -9.096 2.695 1.00 0.00 H new ATOM 0 H3 PRO A 1 -6.813 -8.187 3.202 1.00 0.00 H new ATOM 0 HA PRO A 1 -5.732 -7.358 4.996 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -3.929 -9.470 5.783 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -5.404 -8.988 6.597 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -4.968 -11.186 4.636 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -6.152 -11.069 5.922 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -6.927 -10.796 3.369 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -7.656 -9.794 4.608 1.00 0.00 H new ATOM 17 N CYS A 2 -3.348 -6.681 4.583 1.00 0.00 N ATOM 18 CA CYS A 2 -2.122 -6.088 4.073 1.00 0.00 C ATOM 19 C CYS A 2 -0.856 -6.778 4.592 1.00 0.00 C ATOM 20 O CYS A 2 -0.591 -6.787 5.794 1.00 0.00 O ATOM 21 CB CYS A 2 -2.037 -4.625 4.471 1.00 0.00 C ATOM 22 SG CYS A 2 -3.629 -3.736 4.480 1.00 0.00 S ATOM 0 H CYS A 2 -3.714 -6.240 5.427 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.166 -6.208 2.991 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.596 -4.559 5.465 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.358 -4.117 3.787 1.00 0.00 H new ATOM 27 N PRO A 3 -0.038 -7.319 3.680 1.00 0.00 N ATOM 28 CA PRO A 3 1.233 -7.964 4.019 1.00 0.00 C ATOM 29 C PRO A 3 2.337 -6.938 4.297 1.00 0.00 C ATOM 30 O PRO A 3 2.281 -5.803 3.824 1.00 0.00 O ATOM 31 CB PRO A 3 1.538 -8.784 2.773 1.00 0.00 C ATOM 32 CG PRO A 3 0.947 -7.986 1.668 1.00 0.00 C ATOM 33 CD PRO A 3 -0.276 -7.312 2.235 1.00 0.00 C ATOM 0 HA PRO A 3 1.177 -8.562 4.929 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.611 -8.921 2.638 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.094 -9.778 2.830 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.660 -7.249 1.297 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.682 -8.625 0.826 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.388 -6.297 1.853 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -1.187 -7.852 1.977 1.00 0.00 H new ATOM 41 N PRO A 4 3.337 -7.325 5.111 1.00 0.00 N ATOM 42 CA PRO A 4 4.445 -6.447 5.513 1.00 0.00 C ATOM 43 C PRO A 4 5.188 -5.797 4.346 1.00 0.00 C ATOM 44 O PRO A 4 5.760 -4.719 4.507 1.00 0.00 O ATOM 45 CB PRO A 4 5.389 -7.378 6.291 1.00 0.00 C ATOM 46 CG PRO A 4 4.910 -8.760 6.008 1.00 0.00 C ATOM 47 CD PRO A 4 3.440 -8.637 5.746 1.00 0.00 C ATOM 0 HA PRO A 4 4.069 -5.602 6.090 1.00 0.00 H new ATOM 0 HB2 PRO A 4 6.422 -7.247 5.969 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.359 -7.164 7.359 1.00 0.00 H new ATOM 0 HG2 PRO A 4 5.426 -9.184 5.147 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.103 -9.421 6.853 1.00 0.00 H new ATOM 0 HD2 PRO A 4 3.077 -9.432 5.095 1.00 0.00 H new ATOM 0 HD3 PRO A 4 2.859 -8.688 6.667 1.00 0.00 H new ATOM 55 N VAL A 5 5.195 -6.439 3.175 1.00 0.00 N ATOM 56 CA VAL A 5 5.896 -5.868 2.035 1.00 0.00 C ATOM 57 C VAL A 5 5.148 -4.655 1.495 1.00 0.00 C ATOM 58 O VAL A 5 5.744 -3.771 0.880 1.00 0.00 O ATOM 59 CB VAL A 5 6.189 -6.888 0.910 1.00 0.00 C ATOM 60 CG1 VAL A 5 6.828 -8.150 1.468 1.00 0.00 C ATOM 61 CG2 VAL A 5 4.948 -7.218 0.106 1.00 0.00 C ATOM 0 H VAL A 5 4.734 -7.332 2.998 1.00 0.00 H new ATOM 0 HA VAL A 5 6.870 -5.550 2.406 1.00 0.00 H new ATOM 0 HB VAL A 5 6.900 -6.419 0.229 1.00 0.00 H new ATOM 0 HG11 VAL A 5 7.023 -8.849 0.655 1.00 0.00 H new ATOM 0 HG12 VAL A 5 7.766 -7.895 1.960 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.153 -8.611 2.189 1.00 0.00 H new ATOM 0 HG21 VAL A 5 5.200 -7.938 -0.673 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.191 -7.645 0.764 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.559 -6.309 -0.352 1.00 0.00 H new ATOM 71 N CYS A 6 3.845 -4.599 1.758 1.00 0.00 N ATOM 72 CA CYS A 6 3.031 -3.472 1.331 1.00 0.00 C ATOM 73 C CYS A 6 3.212 -2.278 2.264 1.00 0.00 C ATOM 74 O CYS A 6 3.184 -1.125 1.831 1.00 0.00 O ATOM 75 CB CYS A 6 1.562 -3.870 1.308 1.00 0.00 C ATOM 76 SG CYS A 6 1.197 -5.216 0.163 1.00 0.00 S ATOM 0 H CYS A 6 3.334 -5.322 2.264 1.00 0.00 H new ATOM 0 HA CYS A 6 3.354 -3.186 0.330 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.258 -4.166 2.312 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.963 -3.001 1.037 1.00 0.00 H new ATOM 81 N VAL A 7 3.402 -2.565 3.548 1.00 0.00 N ATOM 82 CA VAL A 7 3.596 -1.548 4.553 1.00 0.00 C ATOM 83 C VAL A 7 4.914 -0.836 4.332 1.00 0.00 C ATOM 84 O VAL A 7 5.003 0.388 4.431 1.00 0.00 O ATOM 85 CB VAL A 7 3.519 -2.185 5.963 1.00 0.00 C ATOM 86 CG1 VAL A 7 4.013 -1.244 7.049 1.00 0.00 C ATOM 87 CG2 VAL A 7 2.089 -2.627 6.223 1.00 0.00 C ATOM 0 H VAL A 7 3.424 -3.517 3.913 1.00 0.00 H new ATOM 0 HA VAL A 7 2.804 -0.803 4.475 1.00 0.00 H new ATOM 0 HB VAL A 7 4.182 -3.050 5.991 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.939 -1.737 8.019 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.052 -0.978 6.855 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.403 -0.341 7.053 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.022 -3.077 7.213 1.00 0.00 H new ATOM 0 HG22 VAL A 7 1.426 -1.763 6.171 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.792 -3.358 5.471 1.00 0.00 H new ATOM 97 N ALA A 8 5.932 -1.613 4.023 1.00 0.00 N ATOM 98 CA ALA A 8 7.251 -1.078 3.773 1.00 0.00 C ATOM 99 C ALA A 8 7.438 -0.633 2.314 1.00 0.00 C ATOM 100 O ALA A 8 8.298 0.205 2.037 1.00 0.00 O ATOM 101 CB ALA A 8 8.275 -2.123 4.153 1.00 0.00 C ATOM 0 H ALA A 8 5.867 -2.627 3.939 1.00 0.00 H new ATOM 0 HA ALA A 8 7.383 -0.183 4.382 1.00 0.00 H new ATOM 0 HB1 ALA A 8 9.277 -1.734 3.970 1.00 0.00 H new ATOM 0 HB2 ALA A 8 8.169 -2.369 5.209 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.119 -3.020 3.554 1.00 0.00 H new ATOM 107 N GLN A 9 6.675 -1.200 1.376 1.00 0.00 N ATOM 108 CA GLN A 9 6.834 -0.841 -0.028 1.00 0.00 C ATOM 109 C GLN A 9 5.517 -0.900 -0.785 1.00 0.00 C ATOM 110 O GLN A 9 4.757 -1.859 -0.654 1.00 0.00 O ATOM 111 CB GLN A 9 7.831 -1.784 -0.702 1.00 0.00 C ATOM 112 CG GLN A 9 8.998 -2.173 0.185 1.00 0.00 C ATOM 113 CD GLN A 9 10.162 -2.748 -0.599 1.00 0.00 C ATOM 114 OE1 GLN A 9 11.167 -2.074 -0.823 1.00 0.00 O ATOM 115 NE2 GLN A 9 10.033 -4.002 -1.023 1.00 0.00 N ATOM 0 H GLN A 9 5.954 -1.897 1.562 1.00 0.00 H new ATOM 0 HA GLN A 9 7.202 0.185 -0.056 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.308 -2.687 -1.016 1.00 0.00 H new ATOM 0 HB3 GLN A 9 8.215 -1.308 -1.604 1.00 0.00 H new ATOM 0 HG2 GLN A 9 9.336 -1.297 0.739 1.00 0.00 H new ATOM 0 HG3 GLN A 9 8.663 -2.905 0.919 1.00 0.00 H new ATOM 0 HE21 GLN A 9 9.183 -4.526 -0.815 1.00 0.00 H new ATOM 0 HE22 GLN A 9 10.784 -4.440 -1.556 1.00 0.00 H new ATOM 124 N CYS A 10 5.261 0.118 -1.593 1.00 0.00 N ATOM 125 CA CYS A 10 4.047 0.167 -2.388 1.00 0.00 C ATOM 126 C CYS A 10 4.265 -0.534 -3.725 1.00 0.00 C ATOM 127 O CYS A 10 4.372 0.113 -4.766 1.00 0.00 O ATOM 128 CB CYS A 10 3.628 1.619 -2.616 1.00 0.00 C ATOM 129 SG CYS A 10 1.916 1.823 -3.194 1.00 0.00 S ATOM 0 H CYS A 10 5.879 0.920 -1.714 1.00 0.00 H new ATOM 0 HA CYS A 10 3.252 -0.348 -1.849 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.753 2.171 -1.685 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.301 2.069 -3.346 1.00 0.00 H new ATOM 134 N VAL A 11 4.325 -1.864 -3.692 1.00 0.00 N ATOM 135 CA VAL A 11 4.523 -2.643 -4.898 1.00 0.00 C ATOM 136 C VAL A 11 3.207 -2.763 -5.661 1.00 0.00 C ATOM 137 O VAL A 11 2.142 -2.472 -5.118 1.00 0.00 O ATOM 138 CB VAL A 11 5.113 -4.045 -4.600 1.00 0.00 C ATOM 139 CG1 VAL A 11 6.624 -3.977 -4.562 1.00 0.00 C ATOM 140 CG2 VAL A 11 4.586 -4.624 -3.297 1.00 0.00 C ATOM 0 H VAL A 11 4.239 -2.418 -2.840 1.00 0.00 H new ATOM 0 HA VAL A 11 5.252 -2.118 -5.516 1.00 0.00 H new ATOM 0 HB VAL A 11 4.796 -4.708 -5.405 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.028 -4.967 -4.352 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.997 -3.630 -5.526 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.938 -3.284 -3.781 1.00 0.00 H new ATOM 0 HG21 VAL A 11 5.027 -5.607 -3.131 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.851 -3.963 -2.472 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.502 -4.718 -3.353 1.00 0.00 H new ATOM 150 N PRO A 12 3.262 -3.149 -6.943 1.00 0.00 N ATOM 151 CA PRO A 12 2.065 -3.247 -7.776 1.00 0.00 C ATOM 152 C PRO A 12 1.144 -4.397 -7.393 1.00 0.00 C ATOM 153 O PRO A 12 -0.033 -4.401 -7.756 1.00 0.00 O ATOM 154 CB PRO A 12 2.611 -3.431 -9.193 1.00 0.00 C ATOM 155 CG PRO A 12 4.005 -3.938 -9.029 1.00 0.00 C ATOM 156 CD PRO A 12 4.493 -3.472 -7.680 1.00 0.00 C ATOM 0 HA PRO A 12 1.440 -2.361 -7.661 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.002 -4.137 -9.758 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.599 -2.489 -9.742 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.029 -5.026 -9.092 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.648 -3.559 -9.823 1.00 0.00 H new ATOM 0 HD2 PRO A 12 5.068 -4.248 -7.175 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.143 -2.602 -7.770 1.00 0.00 H new ATOM 164 N THR A 13 1.665 -5.366 -6.657 1.00 0.00 N ATOM 165 CA THR A 13 0.854 -6.499 -6.238 1.00 0.00 C ATOM 166 C THR A 13 0.019 -6.143 -5.020 1.00 0.00 C ATOM 167 O THR A 13 -0.978 -6.798 -4.718 1.00 0.00 O ATOM 168 CB THR A 13 1.743 -7.702 -5.924 1.00 0.00 C ATOM 169 OG1 THR A 13 2.929 -7.291 -5.266 1.00 0.00 O ATOM 170 CG2 THR A 13 2.148 -8.481 -7.153 1.00 0.00 C ATOM 0 H THR A 13 2.634 -5.392 -6.340 1.00 0.00 H new ATOM 0 HA THR A 13 0.183 -6.756 -7.057 1.00 0.00 H new ATOM 0 HB THR A 13 1.141 -8.348 -5.285 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.484 -8.075 -5.072 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.778 -9.321 -6.860 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.257 -8.854 -7.657 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.702 -7.831 -7.830 1.00 0.00 H new ATOM 178 N CYS A 14 0.457 -5.121 -4.306 1.00 0.00 N ATOM 179 CA CYS A 14 -0.211 -4.689 -3.100 1.00 0.00 C ATOM 180 C CYS A 14 -1.557 -4.022 -3.350 1.00 0.00 C ATOM 181 O CYS A 14 -1.730 -3.287 -4.323 1.00 0.00 O ATOM 182 CB CYS A 14 0.695 -3.716 -2.382 1.00 0.00 C ATOM 183 SG CYS A 14 2.059 -4.538 -1.521 1.00 0.00 S ATOM 0 H CYS A 14 1.282 -4.572 -4.548 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.414 -5.579 -2.505 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.101 -3.005 -3.101 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.109 -3.143 -1.663 1.00 0.00 H new ATOM 188 N PRO A 15 -2.513 -4.221 -2.422 1.00 0.00 N ATOM 189 CA PRO A 15 -3.825 -3.586 -2.489 1.00 0.00 C ATOM 190 C PRO A 15 -3.666 -2.090 -2.284 1.00 0.00 C ATOM 191 O PRO A 15 -2.930 -1.640 -1.407 1.00 0.00 O ATOM 192 CB PRO A 15 -4.580 -4.240 -1.331 1.00 0.00 C ATOM 193 CG PRO A 15 -3.525 -4.554 -0.364 1.00 0.00 C ATOM 194 CD PRO A 15 -2.372 -5.020 -1.187 1.00 0.00 C ATOM 0 HA PRO A 15 -4.342 -3.710 -3.440 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.325 -3.566 -0.907 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.108 -5.137 -1.653 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.259 -3.678 0.228 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.848 -5.325 0.335 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.419 -4.835 -0.691 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -2.424 -6.090 -1.388 1.00 0.00 H new ATOM 202 N GLN A 16 -4.319 -1.332 -3.137 1.00 0.00 N ATOM 203 CA GLN A 16 -4.229 0.120 -3.115 1.00 0.00 C ATOM 204 C GLN A 16 -4.588 0.699 -1.761 1.00 0.00 C ATOM 205 O GLN A 16 -4.026 1.713 -1.344 1.00 0.00 O ATOM 206 CB GLN A 16 -5.126 0.726 -4.204 1.00 0.00 C ATOM 207 CG GLN A 16 -4.960 2.224 -4.364 1.00 0.00 C ATOM 208 CD GLN A 16 -4.693 2.631 -5.800 1.00 0.00 C ATOM 209 OE1 GLN A 16 -5.302 3.571 -6.315 1.00 0.00 O ATOM 210 NE2 GLN A 16 -3.780 1.924 -6.457 1.00 0.00 N ATOM 0 H GLN A 16 -4.929 -1.700 -3.867 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.189 0.381 -3.314 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.906 0.241 -5.155 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -6.167 0.508 -3.968 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.861 2.726 -4.010 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.137 2.564 -3.735 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.300 1.154 -5.992 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.559 2.152 -7.427 1.00 0.00 H new ATOM 219 N TYR A 17 -5.540 0.086 -1.091 1.00 0.00 N ATOM 220 CA TYR A 17 -5.974 0.591 0.196 1.00 0.00 C ATOM 221 C TYR A 17 -4.942 0.360 1.281 1.00 0.00 C ATOM 222 O TYR A 17 -5.013 0.983 2.342 1.00 0.00 O ATOM 223 CB TYR A 17 -7.328 0.007 0.602 1.00 0.00 C ATOM 224 CG TYR A 17 -7.452 -1.496 0.450 1.00 0.00 C ATOM 225 CD1 TYR A 17 -7.015 -2.362 1.452 1.00 0.00 C ATOM 226 CD2 TYR A 17 -8.063 -2.042 -0.671 1.00 0.00 C ATOM 227 CE1 TYR A 17 -7.177 -3.733 1.337 1.00 0.00 C ATOM 228 CE2 TYR A 17 -8.240 -3.409 -0.792 1.00 0.00 C ATOM 229 CZ TYR A 17 -7.795 -4.250 0.213 1.00 0.00 C ATOM 230 OH TYR A 17 -7.968 -5.610 0.093 1.00 0.00 O ATOM 0 H TYR A 17 -6.024 -0.753 -1.410 1.00 0.00 H new ATOM 0 HA TYR A 17 -6.090 1.669 0.082 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -7.522 0.269 1.642 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -8.105 0.482 0.004 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.542 -1.956 2.334 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.405 -1.390 -1.461 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -6.824 -4.391 2.117 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -8.723 -3.818 -1.667 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.419 -5.809 -0.754 1.00 0.00 H new ATOM 240 N CYS A 18 -3.980 -0.513 1.038 1.00 0.00 N ATOM 241 CA CYS A 18 -2.960 -0.761 2.041 1.00 0.00 C ATOM 242 C CYS A 18 -1.710 0.083 1.796 1.00 0.00 C ATOM 243 O CYS A 18 -0.871 0.228 2.685 1.00 0.00 O ATOM 244 CB CYS A 18 -2.597 -2.230 2.063 1.00 0.00 C ATOM 245 SG CYS A 18 -3.976 -3.328 2.526 1.00 0.00 S ATOM 0 H CYS A 18 -3.884 -1.050 0.176 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.371 -0.475 3.009 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.232 -2.518 1.077 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.776 -2.380 2.764 1.00 0.00 H new ATOM 250 N CYS A 19 -1.581 0.634 0.592 1.00 0.00 N ATOM 251 CA CYS A 19 -0.415 1.452 0.261 1.00 0.00 C ATOM 252 C CYS A 19 -0.390 2.723 1.103 1.00 0.00 C ATOM 253 O CYS A 19 -1.361 3.481 1.111 1.00 0.00 O ATOM 254 CB CYS A 19 -0.378 1.826 -1.224 1.00 0.00 C ATOM 255 SG CYS A 19 1.042 2.866 -1.692 1.00 0.00 S ATOM 0 H CYS A 19 -2.259 0.532 -0.163 1.00 0.00 H new ATOM 0 HA CYS A 19 0.465 0.849 0.483 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.357 0.912 -1.818 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.299 2.351 -1.479 1.00 0.00 H new ATOM 260 N PRO A 20 0.715 2.990 1.827 1.00 0.00 N ATOM 261 CA PRO A 20 0.821 4.185 2.655 1.00 0.00 C ATOM 262 C PRO A 20 1.170 5.424 1.847 1.00 0.00 C ATOM 263 O PRO A 20 2.337 5.681 1.548 1.00 0.00 O ATOM 264 CB PRO A 20 1.945 3.839 3.615 1.00 0.00 C ATOM 265 CG PRO A 20 2.843 2.958 2.814 1.00 0.00 C ATOM 266 CD PRO A 20 1.940 2.166 1.900 1.00 0.00 C ATOM 0 HA PRO A 20 -0.121 4.429 3.146 1.00 0.00 H new ATOM 0 HB2 PRO A 20 2.466 4.733 3.959 1.00 0.00 H new ATOM 0 HB3 PRO A 20 1.570 3.327 4.501 1.00 0.00 H new ATOM 0 HG2 PRO A 20 3.558 3.548 2.241 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.420 2.297 3.461 1.00 0.00 H new ATOM 0 HD2 PRO A 20 2.388 2.025 0.916 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.733 1.174 2.301 1.00 0.00 H new ATOM 274 N ALA A 21 0.146 6.184 1.499 1.00 0.00 N ATOM 275 CA ALA A 21 0.335 7.400 0.725 1.00 0.00 C ATOM 276 C ALA A 21 1.048 8.466 1.542 1.00 0.00 C ATOM 277 O ALA A 21 0.508 9.013 2.503 1.00 0.00 O ATOM 278 CB ALA A 21 -0.981 7.928 0.191 1.00 0.00 C ATOM 0 H ALA A 21 -0.824 5.981 1.740 1.00 0.00 H new ATOM 0 HA ALA A 21 0.965 7.147 -0.128 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.802 8.837 -0.383 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.440 7.177 -0.453 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.649 8.149 1.023 1.00 0.00 H new