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= 0.0554 USER MOD Single : A 16 GLN : amide:sc= -0.583 X(o=-0.58,f=-0.09) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -6.088 -8.807 3.588 1.00 0.00 N ATOM 2 CA PRO A 1 -5.232 -8.143 4.612 1.00 0.00 C ATOM 3 C PRO A 1 -3.911 -7.659 4.008 1.00 0.00 C ATOM 4 O PRO A 1 -3.442 -8.204 3.009 1.00 0.00 O ATOM 5 CB PRO A 1 -4.991 -9.162 5.730 1.00 0.00 C ATOM 6 CG PRO A 1 -5.861 -10.319 5.365 1.00 0.00 C ATOM 7 CD PRO A 1 -6.051 -10.251 3.871 1.00 0.00 C ATOM 0 H2 PRO A 1 -5.742 -8.614 2.648 1.00 0.00 H new ATOM 0 H3 PRO A 1 -7.044 -8.454 3.633 1.00 0.00 H new ATOM 0 HA PRO A 1 -5.730 -7.256 5.004 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -3.942 -9.454 5.784 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -5.259 -8.754 6.705 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -5.397 -11.261 5.655 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -6.819 -10.263 5.882 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -5.235 -10.742 3.341 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -6.973 -10.743 3.562 1.00 0.00 H new ATOM 17 N CYS A 2 -3.338 -6.604 4.591 1.00 0.00 N ATOM 18 CA CYS A 2 -2.107 -6.026 4.072 1.00 0.00 C ATOM 19 C CYS A 2 -0.843 -6.736 4.570 1.00 0.00 C ATOM 20 O CYS A 2 -0.567 -6.764 5.769 1.00 0.00 O ATOM 21 CB CYS A 2 -1.998 -4.568 4.488 1.00 0.00 C ATOM 22 SG CYS A 2 -3.576 -3.658 4.522 1.00 0.00 S ATOM 0 H CYS A 2 -3.708 -6.138 5.419 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.164 -6.138 2.989 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.547 -4.521 5.479 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.318 -4.060 3.804 1.00 0.00 H new ATOM 27 N PRO A 3 -0.035 -7.269 3.642 1.00 0.00 N ATOM 28 CA PRO A 3 1.236 -7.928 3.958 1.00 0.00 C ATOM 29 C PRO A 3 2.352 -6.913 4.238 1.00 0.00 C ATOM 30 O PRO A 3 2.302 -5.775 3.769 1.00 0.00 O ATOM 31 CB PRO A 3 1.524 -8.730 2.696 1.00 0.00 C ATOM 32 CG PRO A 3 0.927 -7.911 1.611 1.00 0.00 C ATOM 33 CD PRO A 3 -0.287 -7.239 2.200 1.00 0.00 C ATOM 0 HA PRO A 3 1.184 -8.539 4.859 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.595 -8.871 2.548 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.075 -9.722 2.741 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.640 -7.172 1.246 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.651 -8.535 0.761 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.397 -6.218 1.834 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -1.203 -7.770 1.942 1.00 0.00 H new ATOM 41 N PRO A 4 3.355 -7.307 5.045 1.00 0.00 N ATOM 42 CA PRO A 4 4.471 -6.438 5.444 1.00 0.00 C ATOM 43 C PRO A 4 5.206 -5.782 4.274 1.00 0.00 C ATOM 44 O PRO A 4 5.783 -4.707 4.434 1.00 0.00 O ATOM 45 CB PRO A 4 5.423 -7.378 6.205 1.00 0.00 C ATOM 46 CG PRO A 4 4.925 -8.757 5.933 1.00 0.00 C ATOM 47 CD PRO A 4 3.455 -8.622 5.674 1.00 0.00 C ATOM 0 HA PRO A 4 4.102 -5.598 6.033 1.00 0.00 H new ATOM 0 HB2 PRO A 4 6.451 -7.257 5.862 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.416 -7.162 7.273 1.00 0.00 H new ATOM 0 HG2 PRO A 4 5.434 -9.193 5.074 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.113 -9.414 6.782 1.00 0.00 H new ATOM 0 HD2 PRO A 4 3.086 -9.412 5.020 1.00 0.00 H new ATOM 0 HD3 PRO A 4 2.876 -8.674 6.596 1.00 0.00 H new ATOM 55 N VAL A 5 5.199 -6.419 3.099 1.00 0.00 N ATOM 56 CA VAL A 5 5.888 -5.848 1.953 1.00 0.00 C ATOM 57 C VAL A 5 5.144 -4.625 1.435 1.00 0.00 C ATOM 58 O VAL A 5 5.739 -3.741 0.819 1.00 0.00 O ATOM 59 CB VAL A 5 6.156 -6.863 0.815 1.00 0.00 C ATOM 60 CG1 VAL A 5 6.756 -8.150 1.357 1.00 0.00 C ATOM 61 CG2 VAL A 5 4.910 -7.150 -0.002 1.00 0.00 C ATOM 0 H VAL A 5 4.733 -7.310 2.924 1.00 0.00 H new ATOM 0 HA VAL A 5 6.871 -5.543 2.311 1.00 0.00 H new ATOM 0 HB VAL A 5 6.882 -6.402 0.145 1.00 0.00 H new ATOM 0 HG11 VAL A 5 6.933 -8.843 0.535 1.00 0.00 H new ATOM 0 HG12 VAL A 5 7.700 -7.930 1.856 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.066 -8.601 2.070 1.00 0.00 H new ATOM 0 HG21 VAL A 5 5.147 -7.867 -0.788 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.138 -7.564 0.646 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.549 -6.225 -0.452 1.00 0.00 H new ATOM 71 N CYS A 6 3.848 -4.558 1.719 1.00 0.00 N ATOM 72 CA CYS A 6 3.038 -3.419 1.312 1.00 0.00 C ATOM 73 C CYS A 6 3.236 -2.235 2.253 1.00 0.00 C ATOM 74 O CYS A 6 3.221 -1.081 1.827 1.00 0.00 O ATOM 75 CB CYS A 6 1.569 -3.809 1.292 1.00 0.00 C ATOM 76 SG CYS A 6 1.206 -5.149 0.141 1.00 0.00 S ATOM 0 H CYS A 6 3.338 -5.279 2.229 1.00 0.00 H new ATOM 0 HA CYS A 6 3.355 -3.122 0.312 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.265 -4.108 2.295 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.972 -2.937 1.025 1.00 0.00 H new ATOM 81 N VAL A 7 3.429 -2.533 3.532 1.00 0.00 N ATOM 82 CA VAL A 7 3.637 -1.519 4.539 1.00 0.00 C ATOM 83 C VAL A 7 4.960 -0.818 4.310 1.00 0.00 C ATOM 84 O VAL A 7 5.061 0.404 4.416 1.00 0.00 O ATOM 85 CB VAL A 7 3.560 -2.161 5.946 1.00 0.00 C ATOM 86 CG1 VAL A 7 4.055 -1.226 7.037 1.00 0.00 C ATOM 87 CG2 VAL A 7 2.131 -2.602 6.203 1.00 0.00 C ATOM 0 H VAL A 7 3.444 -3.487 3.893 1.00 0.00 H new ATOM 0 HA VAL A 7 2.853 -0.765 4.470 1.00 0.00 H new ATOM 0 HB VAL A 7 4.223 -3.026 5.971 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.980 -1.723 8.004 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.095 -0.961 6.845 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.446 -0.322 7.046 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.063 -3.056 7.191 1.00 0.00 H new ATOM 0 HG22 VAL A 7 1.469 -1.737 6.154 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.833 -3.330 5.448 1.00 0.00 H new ATOM 97 N ALA A 8 5.968 -1.604 3.987 1.00 0.00 N ATOM 98 CA ALA A 8 7.289 -1.080 3.727 1.00 0.00 C ATOM 99 C ALA A 8 7.475 -0.641 2.266 1.00 0.00 C ATOM 100 O ALA A 8 8.346 0.181 1.981 1.00 0.00 O ATOM 101 CB ALA A 8 8.306 -2.135 4.102 1.00 0.00 C ATOM 0 H ALA A 8 5.893 -2.617 3.898 1.00 0.00 H new ATOM 0 HA ALA A 8 7.429 -0.184 4.332 1.00 0.00 H new ATOM 0 HB1 ALA A 8 9.310 -1.756 3.912 1.00 0.00 H new ATOM 0 HB2 ALA A 8 8.204 -2.379 5.159 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.137 -3.031 3.505 1.00 0.00 H new ATOM 107 N GLN A 9 6.697 -1.197 1.333 1.00 0.00 N ATOM 108 CA GLN A 9 6.855 -0.849 -0.073 1.00 0.00 C ATOM 109 C GLN A 9 5.533 -0.908 -0.819 1.00 0.00 C ATOM 110 O GLN A 9 4.770 -1.861 -0.672 1.00 0.00 O ATOM 111 CB GLN A 9 7.843 -1.803 -0.747 1.00 0.00 C ATOM 112 CG GLN A 9 8.972 -2.259 0.159 1.00 0.00 C ATOM 113 CD GLN A 9 10.152 -2.822 -0.610 1.00 0.00 C ATOM 114 OE1 GLN A 9 11.166 -2.147 -0.793 1.00 0.00 O ATOM 115 NE2 GLN A 9 10.027 -4.063 -1.069 1.00 0.00 N ATOM 0 H GLN A 9 5.964 -1.879 1.526 1.00 0.00 H new ATOM 0 HA GLN A 9 7.232 0.173 -0.111 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.301 -2.678 -1.105 1.00 0.00 H new ATOM 0 HB3 GLN A 9 8.268 -1.312 -1.622 1.00 0.00 H new ATOM 0 HG2 GLN A 9 9.307 -1.418 0.765 1.00 0.00 H new ATOM 0 HG3 GLN A 9 8.597 -3.017 0.846 1.00 0.00 H new ATOM 0 HE21 GLN A 9 9.170 -4.587 -0.895 1.00 0.00 H new ATOM 0 HE22 GLN A 9 10.789 -4.491 -1.595 1.00 0.00 H new ATOM 124 N CYS A 10 5.275 0.103 -1.636 1.00 0.00 N ATOM 125 CA CYS A 10 4.052 0.150 -2.418 1.00 0.00 C ATOM 126 C CYS A 10 4.255 -0.554 -3.758 1.00 0.00 C ATOM 127 O CYS A 10 4.381 0.096 -4.796 1.00 0.00 O ATOM 128 CB CYS A 10 3.631 1.603 -2.641 1.00 0.00 C ATOM 129 SG CYS A 10 1.909 1.810 -3.191 1.00 0.00 S ATOM 0 H CYS A 10 5.897 0.900 -1.773 1.00 0.00 H new ATOM 0 HA CYS A 10 3.263 -0.366 -1.871 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.772 2.156 -1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.293 2.051 -3.382 1.00 0.00 H new ATOM 134 N VAL A 11 4.287 -1.886 -3.733 1.00 0.00 N ATOM 135 CA VAL A 11 4.473 -2.663 -4.942 1.00 0.00 C ATOM 136 C VAL A 11 3.153 -2.819 -5.689 1.00 0.00 C ATOM 137 O VAL A 11 2.085 -2.542 -5.143 1.00 0.00 O ATOM 138 CB VAL A 11 5.087 -4.055 -4.663 1.00 0.00 C ATOM 139 CG1 VAL A 11 6.596 -3.961 -4.610 1.00 0.00 C ATOM 140 CG2 VAL A 11 4.554 -4.663 -3.378 1.00 0.00 C ATOM 0 H VAL A 11 4.186 -2.443 -2.885 1.00 0.00 H new ATOM 0 HA VAL A 11 5.179 -2.112 -5.563 1.00 0.00 H new ATOM 0 HB VAL A 11 4.795 -4.712 -5.483 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.015 -4.948 -4.413 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.971 -3.591 -5.564 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.890 -3.276 -3.815 1.00 0.00 H new ATOM 0 HG21 VAL A 11 5.011 -5.640 -3.221 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.795 -4.010 -2.539 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.472 -4.776 -3.450 1.00 0.00 H new ATOM 150 N PRO A 12 3.211 -3.233 -6.961 1.00 0.00 N ATOM 151 CA PRO A 12 2.020 -3.390 -7.800 1.00 0.00 C ATOM 152 C PRO A 12 1.095 -4.513 -7.351 1.00 0.00 C ATOM 153 O PRO A 12 -0.092 -4.510 -7.679 1.00 0.00 O ATOM 154 CB PRO A 12 2.586 -3.694 -9.193 1.00 0.00 C ATOM 155 CG PRO A 12 4.034 -3.341 -9.123 1.00 0.00 C ATOM 156 CD PRO A 12 4.442 -3.546 -7.693 1.00 0.00 C ATOM 0 HA PRO A 12 1.400 -2.495 -7.756 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.451 -4.744 -9.451 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.077 -3.110 -9.959 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.622 -3.971 -9.790 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.199 -2.309 -9.432 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.774 -4.568 -7.509 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.262 -2.887 -7.407 1.00 0.00 H new ATOM 164 N THR A 13 1.627 -5.474 -6.613 1.00 0.00 N ATOM 165 CA THR A 13 0.818 -6.589 -6.147 1.00 0.00 C ATOM 166 C THR A 13 -0.010 -6.191 -4.940 1.00 0.00 C ATOM 167 O THR A 13 -1.005 -6.837 -4.608 1.00 0.00 O ATOM 168 CB THR A 13 1.715 -7.777 -5.790 1.00 0.00 C ATOM 169 OG1 THR A 13 2.878 -7.345 -5.104 1.00 0.00 O ATOM 170 CG2 THR A 13 2.166 -8.567 -6.997 1.00 0.00 C ATOM 0 H THR A 13 2.605 -5.505 -6.326 1.00 0.00 H new ATOM 0 HA THR A 13 0.141 -6.876 -6.951 1.00 0.00 H new ATOM 0 HB THR A 13 1.101 -8.420 -5.159 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.435 -8.121 -4.884 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.798 -9.394 -6.675 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.295 -8.959 -7.522 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.731 -7.918 -7.666 1.00 0.00 H new ATOM 178 N CYS A 14 0.430 -5.145 -4.269 1.00 0.00 N ATOM 179 CA CYS A 14 -0.232 -4.674 -3.075 1.00 0.00 C ATOM 180 C CYS A 14 -1.586 -4.032 -3.334 1.00 0.00 C ATOM 181 O CYS A 14 -1.769 -3.314 -4.317 1.00 0.00 O ATOM 182 CB CYS A 14 0.670 -3.668 -2.399 1.00 0.00 C ATOM 183 SG CYS A 14 2.059 -4.450 -1.540 1.00 0.00 S ATOM 0 H CYS A 14 1.251 -4.603 -4.536 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.421 -5.545 -2.447 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.054 -2.971 -3.144 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.088 -3.084 -1.686 1.00 0.00 H new ATOM 188 N PRO A 15 -2.537 -4.229 -2.398 1.00 0.00 N ATOM 189 CA PRO A 15 -3.855 -3.610 -2.471 1.00 0.00 C ATOM 190 C PRO A 15 -3.702 -2.111 -2.293 1.00 0.00 C ATOM 191 O PRO A 15 -2.965 -1.646 -1.425 1.00 0.00 O ATOM 192 CB PRO A 15 -4.598 -4.247 -1.297 1.00 0.00 C ATOM 193 CG PRO A 15 -3.534 -4.531 -0.329 1.00 0.00 C ATOM 194 CD PRO A 15 -2.381 -5.002 -1.150 1.00 0.00 C ATOM 0 HA PRO A 15 -4.379 -3.758 -3.415 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.347 -3.572 -0.883 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.119 -5.156 -1.598 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.273 -3.641 0.244 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.845 -5.291 0.388 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.427 -4.798 -0.664 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -2.424 -6.076 -1.330 1.00 0.00 H new ATOM 202 N GLN A 16 -4.358 -1.369 -3.155 1.00 0.00 N ATOM 203 CA GLN A 16 -4.267 0.083 -3.158 1.00 0.00 C ATOM 204 C GLN A 16 -4.621 0.683 -1.811 1.00 0.00 C ATOM 205 O GLN A 16 -4.059 1.704 -1.415 1.00 0.00 O ATOM 206 CB GLN A 16 -5.165 0.664 -4.258 1.00 0.00 C ATOM 207 CG GLN A 16 -4.987 2.153 -4.469 1.00 0.00 C ATOM 208 CD GLN A 16 -3.796 2.490 -5.348 1.00 0.00 C ATOM 209 OE1 GLN A 16 -3.005 3.376 -5.024 1.00 0.00 O ATOM 210 NE2 GLN A 16 -3.662 1.786 -6.468 1.00 0.00 N ATOM 0 H GLN A 16 -4.971 -1.749 -3.876 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.229 0.346 -3.362 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.958 0.146 -5.195 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -6.207 0.464 -4.007 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.891 2.561 -4.920 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.866 2.640 -3.501 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -4.341 1.060 -6.698 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.880 1.972 -7.097 1.00 0.00 H new ATOM 219 N TYR A 17 -5.568 0.079 -1.126 1.00 0.00 N ATOM 220 CA TYR A 17 -5.999 0.605 0.155 1.00 0.00 C ATOM 221 C TYR A 17 -4.973 0.380 1.249 1.00 0.00 C ATOM 222 O TYR A 17 -5.053 1.004 2.306 1.00 0.00 O ATOM 223 CB TYR A 17 -7.354 0.035 0.566 1.00 0.00 C ATOM 224 CG TYR A 17 -7.491 -1.468 0.424 1.00 0.00 C ATOM 225 CD1 TYR A 17 -7.057 -2.331 1.430 1.00 0.00 C ATOM 226 CD2 TYR A 17 -8.108 -2.015 -0.690 1.00 0.00 C ATOM 227 CE1 TYR A 17 -7.231 -3.702 1.324 1.00 0.00 C ATOM 228 CE2 TYR A 17 -8.295 -3.380 -0.803 1.00 0.00 C ATOM 229 CZ TYR A 17 -7.855 -4.220 0.205 1.00 0.00 C ATOM 230 OH TYR A 17 -8.045 -5.579 0.093 1.00 0.00 O ATOM 0 H TYR A 17 -6.051 -0.767 -1.428 1.00 0.00 H new ATOM 0 HA TYR A 17 -6.104 1.682 0.024 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -7.544 0.305 1.605 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -8.128 0.513 -0.034 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.577 -1.924 2.307 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.448 -1.365 -1.482 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -6.883 -4.359 2.108 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -8.783 -3.790 -1.675 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.499 -5.777 -0.753 1.00 0.00 H new ATOM 240 N CYS A 18 -4.006 -0.489 1.014 1.00 0.00 N ATOM 241 CA CYS A 18 -2.993 -0.730 2.028 1.00 0.00 C ATOM 242 C CYS A 18 -1.747 0.120 1.795 1.00 0.00 C ATOM 243 O CYS A 18 -0.931 0.289 2.699 1.00 0.00 O ATOM 244 CB CYS A 18 -2.614 -2.194 2.061 1.00 0.00 C ATOM 245 SG CYS A 18 -3.972 -3.297 2.569 1.00 0.00 S ATOM 0 H CYS A 18 -3.900 -1.027 0.154 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.422 -0.446 2.989 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.268 -2.492 1.071 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.776 -2.327 2.745 1.00 0.00 H new ATOM 250 N CYS A 19 -1.598 0.648 0.583 1.00 0.00 N ATOM 251 CA CYS A 19 -0.430 1.468 0.267 1.00 0.00 C ATOM 252 C CYS A 19 -0.424 2.731 1.117 1.00 0.00 C ATOM 253 O CYS A 19 -1.401 3.480 1.120 1.00 0.00 O ATOM 254 CB CYS A 19 -0.379 1.842 -1.215 1.00 0.00 C ATOM 255 SG CYS A 19 1.058 2.860 -1.678 1.00 0.00 S ATOM 0 H CYS A 19 -2.258 0.527 -0.185 1.00 0.00 H new ATOM 0 HA CYS A 19 0.454 0.872 0.493 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.369 0.928 -1.809 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.290 2.381 -1.474 1.00 0.00 H new ATOM 260 N PRO A 20 0.667 2.997 1.862 1.00 0.00 N ATOM 261 CA PRO A 20 0.748 4.184 2.706 1.00 0.00 C ATOM 262 C PRO A 20 1.091 5.439 1.917 1.00 0.00 C ATOM 263 O PRO A 20 2.258 5.724 1.649 1.00 0.00 O ATOM 264 CB PRO A 20 1.861 3.839 3.678 1.00 0.00 C ATOM 265 CG PRO A 20 2.777 2.971 2.885 1.00 0.00 C ATOM 266 CD PRO A 20 1.895 2.180 1.949 1.00 0.00 C ATOM 0 HA PRO A 20 -0.203 4.412 3.187 1.00 0.00 H new ATOM 0 HB2 PRO A 20 2.370 4.734 4.036 1.00 0.00 H new ATOM 0 HB3 PRO A 20 1.477 3.318 4.555 1.00 0.00 H new ATOM 0 HG2 PRO A 20 3.498 3.570 2.329 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.348 2.309 3.536 1.00 0.00 H new ATOM 0 HD2 PRO A 20 2.361 2.050 0.972 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.688 1.183 2.339 1.00 0.00 H new ATOM 274 N ALA A 21 0.057 6.183 1.560 1.00 0.00 N ATOM 275 CA ALA A 21 0.222 7.417 0.809 1.00 0.00 C ATOM 276 C ALA A 21 0.528 8.582 1.734 1.00 0.00 C ATOM 277 O ALA A 21 -0.326 9.025 2.503 1.00 0.00 O ATOM 278 CB ALA A 21 -1.013 7.722 -0.008 1.00 0.00 C ATOM 0 H ALA A 21 -0.912 5.952 1.780 1.00 0.00 H new ATOM 0 HA ALA A 21 1.065 7.278 0.132 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.864 8.650 -0.560 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.196 6.908 -0.709 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.871 7.829 0.656 1.00 0.00 H new