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= 0.0414 USER MOD Single : A 16 GLN : amide:sc= -1.26! K(o=-1.3!,f=-0.14) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -6.223 -8.591 3.531 1.00 0.00 N ATOM 2 CA PRO A 1 -5.315 -8.051 4.584 1.00 0.00 C ATOM 3 C PRO A 1 -3.987 -7.583 3.982 1.00 0.00 C ATOM 4 O PRO A 1 -3.574 -8.068 2.929 1.00 0.00 O ATOM 5 CB PRO A 1 -5.107 -9.161 5.617 1.00 0.00 C ATOM 6 CG PRO A 1 -6.173 -10.148 5.291 1.00 0.00 C ATOM 7 CD PRO A 1 -6.407 -10.029 3.807 1.00 0.00 C ATOM 0 H2 PRO A 1 -5.822 -8.451 2.604 1.00 0.00 H new ATOM 0 H3 PRO A 1 -7.119 -8.104 3.545 1.00 0.00 H new ATOM 0 HA PRO A 1 -5.757 -7.175 5.059 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -4.114 -9.603 5.536 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -5.207 -8.785 6.635 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -5.864 -11.159 5.558 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -7.085 -9.936 5.848 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -5.701 -10.637 3.242 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -7.407 -10.363 3.533 1.00 0.00 H new ATOM 17 N CYS A 2 -3.352 -6.598 4.622 1.00 0.00 N ATOM 18 CA CYS A 2 -2.116 -6.030 4.103 1.00 0.00 C ATOM 19 C CYS A 2 -0.850 -6.724 4.621 1.00 0.00 C ATOM 20 O CYS A 2 -0.580 -6.735 5.822 1.00 0.00 O ATOM 21 CB CYS A 2 -2.019 -4.564 4.491 1.00 0.00 C ATOM 22 SG CYS A 2 -3.607 -3.665 4.493 1.00 0.00 S ATOM 0 H CYS A 2 -3.675 -6.182 5.496 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.162 -6.169 3.023 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.577 -4.494 5.485 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.336 -4.065 3.803 1.00 0.00 H new ATOM 27 N PRO A 3 -0.033 -7.268 3.705 1.00 0.00 N ATOM 28 CA PRO A 3 1.239 -7.916 4.038 1.00 0.00 C ATOM 29 C PRO A 3 2.348 -6.892 4.300 1.00 0.00 C ATOM 30 O PRO A 3 2.298 -5.766 3.809 1.00 0.00 O ATOM 31 CB PRO A 3 1.531 -8.745 2.795 1.00 0.00 C ATOM 32 CG PRO A 3 0.941 -7.945 1.692 1.00 0.00 C ATOM 33 CD PRO A 3 -0.275 -7.261 2.262 1.00 0.00 C ATOM 0 HA PRO A 3 1.189 -8.508 4.952 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.602 -8.892 2.654 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.079 -9.735 2.858 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.657 -7.214 1.317 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.669 -8.584 0.852 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.380 -6.246 1.879 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -1.191 -7.794 2.007 1.00 0.00 H new ATOM 41 N PRO A 4 3.343 -7.268 5.123 1.00 0.00 N ATOM 42 CA PRO A 4 4.450 -6.386 5.511 1.00 0.00 C ATOM 43 C PRO A 4 5.188 -5.749 4.334 1.00 0.00 C ATOM 44 O PRO A 4 5.754 -4.664 4.478 1.00 0.00 O ATOM 45 CB PRO A 4 5.399 -7.303 6.298 1.00 0.00 C ATOM 46 CG PRO A 4 4.906 -8.691 6.064 1.00 0.00 C ATOM 47 CD PRO A 4 3.439 -8.567 5.784 1.00 0.00 C ATOM 0 HA PRO A 4 4.073 -5.536 6.080 1.00 0.00 H new ATOM 0 HB2 PRO A 4 6.427 -7.190 5.954 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.389 -7.058 7.360 1.00 0.00 H new ATOM 0 HG2 PRO A 4 5.426 -9.153 5.225 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.085 -9.321 6.936 1.00 0.00 H new ATOM 0 HD2 PRO A 4 3.080 -9.373 5.145 1.00 0.00 H new ATOM 0 HD3 PRO A 4 2.849 -8.599 6.700 1.00 0.00 H new ATOM 55 N VAL A 5 5.199 -6.409 3.174 1.00 0.00 N ATOM 56 CA VAL A 5 5.895 -5.852 2.024 1.00 0.00 C ATOM 57 C VAL A 5 5.150 -4.641 1.476 1.00 0.00 C ATOM 58 O VAL A 5 5.747 -3.766 0.849 1.00 0.00 O ATOM 59 CB VAL A 5 6.175 -6.885 0.909 1.00 0.00 C ATOM 60 CG1 VAL A 5 6.765 -8.164 1.481 1.00 0.00 C ATOM 61 CG2 VAL A 5 4.936 -7.182 0.086 1.00 0.00 C ATOM 0 H VAL A 5 4.744 -7.308 3.012 1.00 0.00 H new ATOM 0 HA VAL A 5 6.873 -5.533 2.386 1.00 0.00 H new ATOM 0 HB VAL A 5 6.911 -6.440 0.239 1.00 0.00 H new ATOM 0 HG11 VAL A 5 6.951 -8.872 0.673 1.00 0.00 H new ATOM 0 HG12 VAL A 5 7.703 -7.937 1.988 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.064 -8.602 2.192 1.00 0.00 H new ATOM 0 HG21 VAL A 5 5.178 -7.913 -0.686 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.157 -7.583 0.734 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.581 -6.264 -0.382 1.00 0.00 H new ATOM 71 N CYS A 6 3.851 -4.578 1.747 1.00 0.00 N ATOM 72 CA CYS A 6 3.034 -3.452 1.315 1.00 0.00 C ATOM 73 C CYS A 6 3.227 -2.251 2.232 1.00 0.00 C ATOM 74 O CYS A 6 3.194 -1.102 1.787 1.00 0.00 O ATOM 75 CB CYS A 6 1.566 -3.843 1.306 1.00 0.00 C ATOM 76 SG CYS A 6 1.194 -5.190 0.168 1.00 0.00 S ATOM 0 H CYS A 6 3.342 -5.294 2.264 1.00 0.00 H new ATOM 0 HA CYS A 6 3.349 -3.179 0.308 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.269 -4.135 2.313 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.967 -2.973 1.037 1.00 0.00 H new ATOM 81 N VAL A 7 3.431 -2.526 3.513 1.00 0.00 N ATOM 82 CA VAL A 7 3.633 -1.495 4.502 1.00 0.00 C ATOM 83 C VAL A 7 4.954 -0.791 4.263 1.00 0.00 C ATOM 84 O VAL A 7 5.049 0.434 4.350 1.00 0.00 O ATOM 85 CB VAL A 7 3.551 -2.110 5.920 1.00 0.00 C ATOM 86 CG1 VAL A 7 4.039 -1.147 6.991 1.00 0.00 C ATOM 87 CG2 VAL A 7 2.120 -2.548 6.182 1.00 0.00 C ATOM 0 H VAL A 7 3.460 -3.474 3.889 1.00 0.00 H new ATOM 0 HA VAL A 7 2.847 -0.745 4.417 1.00 0.00 H new ATOM 0 HB VAL A 7 4.213 -2.975 5.966 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.963 -1.622 7.969 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.078 -0.882 6.796 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.426 -0.246 6.977 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.049 -2.983 7.179 1.00 0.00 H new ATOM 0 HG22 VAL A 7 1.457 -1.685 6.115 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.825 -3.290 5.440 1.00 0.00 H new ATOM 97 N ALA A 8 5.966 -1.573 3.950 1.00 0.00 N ATOM 98 CA ALA A 8 7.284 -1.040 3.679 1.00 0.00 C ATOM 99 C ALA A 8 7.456 -0.612 2.210 1.00 0.00 C ATOM 100 O ALA A 8 8.310 0.224 1.912 1.00 0.00 O ATOM 101 CB ALA A 8 8.313 -2.082 4.053 1.00 0.00 C ATOM 0 H ALA A 8 5.899 -2.588 3.877 1.00 0.00 H new ATOM 0 HA ALA A 8 7.420 -0.140 4.279 1.00 0.00 H new ATOM 0 HB1 ALA A 8 9.312 -1.694 3.854 1.00 0.00 H new ATOM 0 HB2 ALA A 8 8.221 -2.321 5.113 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.149 -2.983 3.462 1.00 0.00 H new ATOM 107 N GLN A 9 6.681 -1.193 1.288 1.00 0.00 N ATOM 108 CA GLN A 9 6.820 -0.855 -0.124 1.00 0.00 C ATOM 109 C GLN A 9 5.486 -0.901 -0.852 1.00 0.00 C ATOM 110 O GLN A 9 4.727 -1.860 -0.715 1.00 0.00 O ATOM 111 CB GLN A 9 7.785 -1.824 -0.812 1.00 0.00 C ATOM 112 CG GLN A 9 8.980 -2.213 0.037 1.00 0.00 C ATOM 113 CD GLN A 9 10.077 -2.875 -0.776 1.00 0.00 C ATOM 114 OE1 GLN A 9 11.082 -2.247 -1.110 1.00 0.00 O ATOM 115 NE2 GLN A 9 9.891 -4.148 -1.103 1.00 0.00 N ATOM 0 H GLN A 9 5.963 -1.888 1.493 1.00 0.00 H new ATOM 0 HA GLN A 9 7.209 0.162 -0.169 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.241 -2.727 -1.090 1.00 0.00 H new ATOM 0 HB3 GLN A 9 8.142 -1.370 -1.736 1.00 0.00 H new ATOM 0 HG2 GLN A 9 9.380 -1.324 0.526 1.00 0.00 H new ATOM 0 HG3 GLN A 9 8.656 -2.892 0.826 1.00 0.00 H new ATOM 0 HE21 GLN A 9 9.044 -4.632 -0.806 1.00 0.00 H new ATOM 0 HE22 GLN A 9 10.595 -4.642 -1.651 1.00 0.00 H new ATOM 124 N CYS A 10 5.216 0.124 -1.647 1.00 0.00 N ATOM 125 CA CYS A 10 3.986 0.186 -2.420 1.00 0.00 C ATOM 126 C CYS A 10 4.184 -0.521 -3.756 1.00 0.00 C ATOM 127 O CYS A 10 4.280 0.122 -4.800 1.00 0.00 O ATOM 128 CB CYS A 10 3.587 1.644 -2.647 1.00 0.00 C ATOM 129 SG CYS A 10 1.872 1.882 -3.196 1.00 0.00 S ATOM 0 H CYS A 10 5.834 0.925 -1.773 1.00 0.00 H new ATOM 0 HA CYS A 10 3.189 -0.313 -1.870 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.738 2.197 -1.720 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.256 2.079 -3.390 1.00 0.00 H new ATOM 134 N VAL A 11 4.253 -1.850 -3.717 1.00 0.00 N ATOM 135 CA VAL A 11 4.449 -2.632 -4.925 1.00 0.00 C ATOM 136 C VAL A 11 3.138 -2.798 -5.684 1.00 0.00 C ATOM 137 O VAL A 11 2.062 -2.520 -5.153 1.00 0.00 O ATOM 138 CB VAL A 11 5.080 -4.016 -4.637 1.00 0.00 C ATOM 139 CG1 VAL A 11 6.589 -3.911 -4.648 1.00 0.00 C ATOM 140 CG2 VAL A 11 4.605 -4.599 -3.316 1.00 0.00 C ATOM 0 H VAL A 11 4.176 -2.402 -2.863 1.00 0.00 H new ATOM 0 HA VAL A 11 5.152 -2.077 -5.546 1.00 0.00 H new ATOM 0 HB VAL A 11 4.756 -4.694 -5.427 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.023 -4.890 -4.444 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.922 -3.562 -5.625 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.910 -3.205 -3.882 1.00 0.00 H new ATOM 0 HG21 VAL A 11 5.074 -5.570 -3.157 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.878 -3.927 -2.503 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.522 -4.719 -3.340 1.00 0.00 H new ATOM 150 N PRO A 12 3.214 -3.218 -6.953 1.00 0.00 N ATOM 151 CA PRO A 12 2.034 -3.381 -7.810 1.00 0.00 C ATOM 152 C PRO A 12 1.104 -4.504 -7.375 1.00 0.00 C ATOM 153 O PRO A 12 -0.081 -4.499 -7.712 1.00 0.00 O ATOM 154 CB PRO A 12 2.621 -3.682 -9.198 1.00 0.00 C ATOM 155 CG PRO A 12 4.075 -3.351 -9.106 1.00 0.00 C ATOM 156 CD PRO A 12 4.459 -3.530 -7.666 1.00 0.00 C ATOM 0 HA PRO A 12 1.410 -2.488 -7.774 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.474 -4.728 -9.466 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.132 -3.084 -9.967 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.664 -4.005 -9.749 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.262 -2.328 -9.434 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.798 -4.546 -7.462 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.269 -2.860 -7.377 1.00 0.00 H new ATOM 164 N THR A 13 1.630 -5.464 -6.635 1.00 0.00 N ATOM 165 CA THR A 13 0.818 -6.578 -6.173 1.00 0.00 C ATOM 166 C THR A 13 0.004 -6.188 -4.956 1.00 0.00 C ATOM 167 O THR A 13 -0.987 -6.836 -4.617 1.00 0.00 O ATOM 168 CB THR A 13 1.705 -7.776 -5.844 1.00 0.00 C ATOM 169 OG1 THR A 13 2.889 -7.360 -5.183 1.00 0.00 O ATOM 170 CG2 THR A 13 2.118 -8.565 -7.065 1.00 0.00 C ATOM 0 H THR A 13 2.607 -5.496 -6.343 1.00 0.00 H new ATOM 0 HA THR A 13 0.130 -6.851 -6.973 1.00 0.00 H new ATOM 0 HB THR A 13 1.099 -8.416 -5.203 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.442 -8.143 -4.980 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.747 -9.402 -6.762 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.230 -8.943 -7.572 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.676 -7.920 -7.744 1.00 0.00 H new ATOM 178 N CYS A 14 0.450 -5.148 -4.280 1.00 0.00 N ATOM 179 CA CYS A 14 -0.207 -4.694 -3.080 1.00 0.00 C ATOM 180 C CYS A 14 -1.556 -4.040 -3.336 1.00 0.00 C ATOM 181 O CYS A 14 -1.732 -3.310 -4.310 1.00 0.00 O ATOM 182 CB CYS A 14 0.699 -3.708 -2.387 1.00 0.00 C ATOM 183 SG CYS A 14 2.065 -4.514 -1.515 1.00 0.00 S ATOM 0 H CYS A 14 1.269 -4.602 -4.547 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.401 -5.571 -2.463 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.102 -3.012 -3.122 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.116 -3.120 -1.678 1.00 0.00 H new ATOM 188 N PRO A 15 -2.511 -4.244 -2.408 1.00 0.00 N ATOM 189 CA PRO A 15 -3.824 -3.619 -2.484 1.00 0.00 C ATOM 190 C PRO A 15 -3.666 -2.122 -2.307 1.00 0.00 C ATOM 191 O PRO A 15 -2.926 -1.657 -1.439 1.00 0.00 O ATOM 192 CB PRO A 15 -4.578 -4.256 -1.318 1.00 0.00 C ATOM 193 CG PRO A 15 -3.520 -4.560 -0.349 1.00 0.00 C ATOM 194 CD PRO A 15 -2.366 -5.032 -1.169 1.00 0.00 C ATOM 0 HA PRO A 15 -4.344 -3.763 -3.431 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.320 -3.576 -0.901 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.109 -5.156 -1.628 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.255 -3.678 0.234 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.841 -5.325 0.358 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.413 -4.841 -0.676 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -2.416 -6.104 -1.361 1.00 0.00 H new ATOM 202 N GLN A 16 -4.319 -1.383 -3.174 1.00 0.00 N ATOM 203 CA GLN A 16 -4.229 0.066 -3.183 1.00 0.00 C ATOM 204 C GLN A 16 -4.591 0.668 -1.841 1.00 0.00 C ATOM 205 O GLN A 16 -4.032 1.689 -1.441 1.00 0.00 O ATOM 206 CB GLN A 16 -5.121 0.640 -4.294 1.00 0.00 C ATOM 207 CG GLN A 16 -4.951 2.131 -4.513 1.00 0.00 C ATOM 208 CD GLN A 16 -3.885 2.474 -5.541 1.00 0.00 C ATOM 209 OE1 GLN A 16 -3.162 3.460 -5.391 1.00 0.00 O ATOM 210 NE2 GLN A 16 -3.780 1.670 -6.596 1.00 0.00 N ATOM 0 H GLN A 16 -4.930 -1.766 -3.896 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.191 0.333 -3.382 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.903 0.119 -5.226 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -6.164 0.435 -4.051 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.903 2.554 -4.833 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.695 2.603 -3.564 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -4.397 0.863 -6.685 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.083 1.861 -7.315 1.00 0.00 H new ATOM 219 N TYR A 17 -5.543 0.062 -1.161 1.00 0.00 N ATOM 220 CA TYR A 17 -5.983 0.585 0.118 1.00 0.00 C ATOM 221 C TYR A 17 -4.963 0.364 1.220 1.00 0.00 C ATOM 222 O TYR A 17 -5.049 0.994 2.276 1.00 0.00 O ATOM 223 CB TYR A 17 -7.345 0.017 0.516 1.00 0.00 C ATOM 224 CG TYR A 17 -7.486 -1.486 0.372 1.00 0.00 C ATOM 225 CD1 TYR A 17 -7.066 -2.346 1.382 1.00 0.00 C ATOM 226 CD2 TYR A 17 -8.096 -2.035 -0.748 1.00 0.00 C ATOM 227 CE1 TYR A 17 -7.242 -3.715 1.279 1.00 0.00 C ATOM 228 CE2 TYR A 17 -8.286 -3.400 -0.858 1.00 0.00 C ATOM 229 CZ TYR A 17 -7.857 -4.236 0.157 1.00 0.00 C ATOM 230 OH TYR A 17 -8.045 -5.595 0.050 1.00 0.00 O ATOM 0 H TYR A 17 -6.023 -0.784 -1.468 1.00 0.00 H new ATOM 0 HA TYR A 17 -6.087 1.662 -0.010 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -7.544 0.287 1.553 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -8.112 0.497 -0.091 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.594 -1.937 2.263 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.427 -1.386 -1.545 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -6.902 -4.369 2.068 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -8.767 -3.812 -1.733 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.492 -5.798 -0.798 1.00 0.00 H new ATOM 240 N CYS A 18 -3.994 -0.506 0.995 1.00 0.00 N ATOM 241 CA CYS A 18 -2.984 -0.744 2.015 1.00 0.00 C ATOM 242 C CYS A 18 -1.739 0.109 1.787 1.00 0.00 C ATOM 243 O CYS A 18 -0.926 0.280 2.695 1.00 0.00 O ATOM 244 CB CYS A 18 -2.606 -2.209 2.045 1.00 0.00 C ATOM 245 SG CYS A 18 -3.971 -3.310 2.534 1.00 0.00 S ATOM 0 H CYS A 18 -3.884 -1.048 0.138 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.414 -0.460 2.976 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.250 -2.503 1.058 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.775 -2.346 2.737 1.00 0.00 H new ATOM 250 N CYS A 19 -1.585 0.643 0.578 1.00 0.00 N ATOM 251 CA CYS A 19 -0.420 1.473 0.266 1.00 0.00 C ATOM 252 C CYS A 19 -0.403 2.713 1.152 1.00 0.00 C ATOM 253 O CYS A 19 -1.384 3.455 1.199 1.00 0.00 O ATOM 254 CB CYS A 19 -0.395 1.887 -1.207 1.00 0.00 C ATOM 255 SG CYS A 19 1.034 2.913 -1.665 1.00 0.00 S ATOM 0 H CYS A 19 -2.241 0.520 -0.193 1.00 0.00 H new ATOM 0 HA CYS A 19 0.470 0.874 0.461 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.398 0.990 -1.826 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.310 2.434 -1.435 1.00 0.00 H new ATOM 260 N PRO A 20 0.702 2.967 1.880 1.00 0.00 N ATOM 261 CA PRO A 20 0.791 4.128 2.758 1.00 0.00 C ATOM 262 C PRO A 20 1.110 5.407 2.005 1.00 0.00 C ATOM 263 O PRO A 20 2.269 5.703 1.714 1.00 0.00 O ATOM 264 CB PRO A 20 1.929 3.762 3.695 1.00 0.00 C ATOM 265 CG PRO A 20 2.834 2.935 2.849 1.00 0.00 C ATOM 266 CD PRO A 20 1.936 2.159 1.917 1.00 0.00 C ATOM 0 HA PRO A 20 -0.153 4.332 3.264 1.00 0.00 H new ATOM 0 HB2 PRO A 20 2.436 4.649 4.074 1.00 0.00 H new ATOM 0 HB3 PRO A 20 1.571 3.205 4.561 1.00 0.00 H new ATOM 0 HG2 PRO A 20 3.528 3.563 2.290 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.435 2.263 3.462 1.00 0.00 H new ATOM 0 HD2 PRO A 20 2.378 2.056 0.926 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.746 1.152 2.288 1.00 0.00 H new ATOM 274 N ALA A 21 0.069 6.163 1.701 1.00 0.00 N ATOM 275 CA ALA A 21 0.226 7.421 0.989 1.00 0.00 C ATOM 276 C ALA A 21 0.729 8.511 1.918 1.00 0.00 C ATOM 277 O ALA A 21 0.027 8.952 2.829 1.00 0.00 O ATOM 278 CB ALA A 21 -1.070 7.845 0.332 1.00 0.00 C ATOM 0 H ALA A 21 -0.895 5.928 1.936 1.00 0.00 H new ATOM 0 HA ALA A 21 0.968 7.265 0.206 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.920 8.789 -0.192 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.385 7.081 -0.379 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.840 7.971 1.093 1.00 0.00 H new