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= -1.72! C(o=-1.7!,f=-7.3!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0192 USER MOD Single : A 16 GLN : amide:sc= -0.643 X(o=-0.64,f=-0.2) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -6.117 -8.599 3.527 1.00 0.00 N ATOM 2 CA PRO A 1 -5.197 -8.069 4.575 1.00 0.00 C ATOM 3 C PRO A 1 -3.882 -7.580 3.961 1.00 0.00 C ATOM 4 O PRO A 1 -3.486 -8.040 2.890 1.00 0.00 O ATOM 5 CB PRO A 1 -4.961 -9.196 5.584 1.00 0.00 C ATOM 6 CG PRO A 1 -5.969 -10.228 5.212 1.00 0.00 C ATOM 7 CD PRO A 1 -6.220 -10.053 3.736 1.00 0.00 C ATOM 0 H2 PRO A 1 -5.758 -8.393 2.595 1.00 0.00 H new ATOM 0 H3 PRO A 1 -7.035 -8.159 3.597 1.00 0.00 H new ATOM 0 HA PRO A 1 -5.640 -7.206 5.072 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -3.946 -9.587 5.516 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -5.102 -8.851 6.608 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -5.599 -11.230 5.428 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -6.889 -10.098 5.782 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -5.486 -10.595 3.139 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -7.203 -10.429 3.451 1.00 0.00 H new ATOM 17 N CYS A 2 -3.238 -6.609 4.611 1.00 0.00 N ATOM 18 CA CYS A 2 -2.011 -6.033 4.081 1.00 0.00 C ATOM 19 C CYS A 2 -0.741 -6.719 4.597 1.00 0.00 C ATOM 20 O CYS A 2 -0.466 -6.719 5.797 1.00 0.00 O ATOM 21 CB CYS A 2 -1.923 -4.565 4.463 1.00 0.00 C ATOM 22 SG CYS A 2 -3.518 -3.681 4.476 1.00 0.00 S ATOM 0 H CYS A 2 -3.546 -6.211 5.498 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.060 -6.172 3.001 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.473 -4.488 5.453 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.251 -4.063 3.767 1.00 0.00 H new ATOM 27 N PRO A 3 0.072 -7.266 3.683 1.00 0.00 N ATOM 28 CA PRO A 3 1.347 -7.907 4.017 1.00 0.00 C ATOM 29 C PRO A 3 2.453 -6.879 4.280 1.00 0.00 C ATOM 30 O PRO A 3 2.395 -5.751 3.792 1.00 0.00 O ATOM 31 CB PRO A 3 1.645 -8.732 2.771 1.00 0.00 C ATOM 32 CG PRO A 3 1.041 -7.941 1.668 1.00 0.00 C ATOM 33 CD PRO A 3 -0.179 -7.271 2.240 1.00 0.00 C ATOM 0 HA PRO A 3 1.298 -8.499 4.931 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.717 -8.865 2.627 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.206 -9.727 2.836 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.747 -7.202 1.289 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.773 -8.585 0.831 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.300 -6.260 1.851 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -1.089 -7.818 1.994 1.00 0.00 H new ATOM 41 N PRO A 4 3.458 -7.252 5.094 1.00 0.00 N ATOM 42 CA PRO A 4 4.563 -6.364 5.474 1.00 0.00 C ATOM 43 C PRO A 4 5.292 -5.726 4.289 1.00 0.00 C ATOM 44 O PRO A 4 5.855 -4.640 4.425 1.00 0.00 O ATOM 45 CB PRO A 4 5.522 -7.275 6.258 1.00 0.00 C ATOM 46 CG PRO A 4 5.037 -8.667 6.027 1.00 0.00 C ATOM 47 CD PRO A 4 3.569 -8.555 5.747 1.00 0.00 C ATOM 0 HA PRO A 4 4.185 -5.515 6.043 1.00 0.00 H new ATOM 0 HB2 PRO A 4 6.548 -7.155 5.910 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.515 -7.029 7.320 1.00 0.00 H new ATOM 0 HG2 PRO A 4 5.560 -9.128 5.189 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.221 -9.293 6.900 1.00 0.00 H new ATOM 0 HD2 PRO A 4 3.218 -9.361 5.102 1.00 0.00 H new ATOM 0 HD3 PRO A 4 2.979 -8.599 6.662 1.00 0.00 H new ATOM 55 N VAL A 5 5.295 -6.388 3.129 1.00 0.00 N ATOM 56 CA VAL A 5 5.979 -5.834 1.970 1.00 0.00 C ATOM 57 C VAL A 5 5.225 -4.625 1.428 1.00 0.00 C ATOM 58 O VAL A 5 5.815 -3.748 0.796 1.00 0.00 O ATOM 59 CB VAL A 5 6.250 -6.872 0.852 1.00 0.00 C ATOM 60 CG1 VAL A 5 6.849 -8.150 1.424 1.00 0.00 C ATOM 61 CG2 VAL A 5 5.005 -7.173 0.040 1.00 0.00 C ATOM 0 H VAL A 5 4.841 -7.288 2.973 1.00 0.00 H new ATOM 0 HA VAL A 5 6.961 -5.514 2.319 1.00 0.00 H new ATOM 0 HB VAL A 5 6.978 -6.428 0.173 1.00 0.00 H new ATOM 0 HG11 VAL A 5 7.029 -8.860 0.617 1.00 0.00 H new ATOM 0 HG12 VAL A 5 7.791 -7.919 1.921 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.156 -8.586 2.144 1.00 0.00 H new ATOM 0 HG21 VAL A 5 5.242 -7.905 -0.732 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.231 -7.574 0.695 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.645 -6.257 -0.428 1.00 0.00 H new ATOM 71 N CYS A 6 3.928 -4.563 1.710 1.00 0.00 N ATOM 72 CA CYS A 6 3.107 -3.437 1.284 1.00 0.00 C ATOM 73 C CYS A 6 3.300 -2.236 2.203 1.00 0.00 C ATOM 74 O CYS A 6 3.265 -1.088 1.759 1.00 0.00 O ATOM 75 CB CYS A 6 1.638 -3.834 1.280 1.00 0.00 C ATOM 76 SG CYS A 6 1.264 -5.170 0.127 1.00 0.00 S ATOM 0 H CYS A 6 3.423 -5.280 2.232 1.00 0.00 H new ATOM 0 HA CYS A 6 3.418 -3.160 0.277 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.348 -4.139 2.286 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.034 -2.963 1.025 1.00 0.00 H new ATOM 81 N VAL A 7 3.509 -2.510 3.485 1.00 0.00 N ATOM 82 CA VAL A 7 3.714 -1.477 4.472 1.00 0.00 C ATOM 83 C VAL A 7 5.022 -0.760 4.215 1.00 0.00 C ATOM 84 O VAL A 7 5.102 0.465 4.296 1.00 0.00 O ATOM 85 CB VAL A 7 3.655 -2.090 5.890 1.00 0.00 C ATOM 86 CG1 VAL A 7 4.138 -1.123 6.953 1.00 0.00 C ATOM 87 CG2 VAL A 7 2.233 -2.541 6.164 1.00 0.00 C ATOM 0 H VAL A 7 3.540 -3.457 3.862 1.00 0.00 H new ATOM 0 HA VAL A 7 2.919 -0.735 4.398 1.00 0.00 H new ATOM 0 HB VAL A 7 4.329 -2.946 5.931 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.078 -1.599 7.932 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.171 -0.844 6.748 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.512 -0.230 6.944 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.175 -2.976 7.162 1.00 0.00 H new ATOM 0 HG22 VAL A 7 1.561 -1.685 6.102 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.939 -3.287 5.425 1.00 0.00 H new ATOM 97 N ALA A 8 6.037 -1.535 3.895 1.00 0.00 N ATOM 98 CA ALA A 8 7.348 -0.994 3.609 1.00 0.00 C ATOM 99 C ALA A 8 7.509 -0.576 2.139 1.00 0.00 C ATOM 100 O ALA A 8 8.347 0.273 1.832 1.00 0.00 O ATOM 101 CB ALA A 8 8.386 -2.026 3.989 1.00 0.00 C ATOM 0 H ALA A 8 5.977 -2.551 3.826 1.00 0.00 H new ATOM 0 HA ALA A 8 7.481 -0.086 4.197 1.00 0.00 H new ATOM 0 HB1 ALA A 8 9.382 -1.635 3.780 1.00 0.00 H new ATOM 0 HB2 ALA A 8 8.301 -2.253 5.052 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.224 -2.935 3.410 1.00 0.00 H new ATOM 107 N GLN A 9 6.742 -1.177 1.222 1.00 0.00 N ATOM 108 CA GLN A 9 6.870 -0.849 -0.195 1.00 0.00 C ATOM 109 C GLN A 9 5.525 -0.874 -0.908 1.00 0.00 C ATOM 110 O GLN A 9 4.763 -1.831 -0.783 1.00 0.00 O ATOM 111 CB GLN A 9 7.803 -1.839 -0.902 1.00 0.00 C ATOM 112 CG GLN A 9 9.019 -2.245 -0.091 1.00 0.00 C ATOM 113 CD GLN A 9 8.951 -3.683 0.393 1.00 0.00 C ATOM 114 OE1 GLN A 9 8.617 -3.944 1.550 1.00 0.00 O ATOM 115 NE2 GLN A 9 9.268 -4.629 -0.489 1.00 0.00 N ATOM 0 H GLN A 9 6.037 -1.883 1.435 1.00 0.00 H new ATOM 0 HA GLN A 9 7.282 0.159 -0.242 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.236 -2.735 -1.157 1.00 0.00 H new ATOM 0 HB3 GLN A 9 8.139 -1.396 -1.840 1.00 0.00 H new ATOM 0 HG2 GLN A 9 9.915 -2.113 -0.697 1.00 0.00 H new ATOM 0 HG3 GLN A 9 9.115 -1.581 0.768 1.00 0.00 H new ATOM 0 HE21 GLN A 9 9.540 -4.371 -1.438 1.00 0.00 H new ATOM 0 HE22 GLN A 9 9.239 -5.611 -0.216 1.00 0.00 H new ATOM 124 N CYS A 10 5.250 0.167 -1.682 1.00 0.00 N ATOM 125 CA CYS A 10 4.013 0.240 -2.440 1.00 0.00 C ATOM 126 C CYS A 10 4.196 -0.460 -3.782 1.00 0.00 C ATOM 127 O CYS A 10 4.240 0.186 -4.828 1.00 0.00 O ATOM 128 CB CYS A 10 3.622 1.701 -2.658 1.00 0.00 C ATOM 129 SG CYS A 10 1.913 1.944 -3.228 1.00 0.00 S ATOM 0 H CYS A 10 5.867 0.970 -1.800 1.00 0.00 H new ATOM 0 HA CYS A 10 3.218 -0.256 -1.883 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.761 2.245 -1.724 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.302 2.141 -3.388 1.00 0.00 H new ATOM 134 N VAL A 11 4.309 -1.787 -3.746 1.00 0.00 N ATOM 135 CA VAL A 11 4.495 -2.562 -4.957 1.00 0.00 C ATOM 136 C VAL A 11 3.177 -2.730 -5.702 1.00 0.00 C ATOM 137 O VAL A 11 2.106 -2.464 -5.158 1.00 0.00 O ATOM 138 CB VAL A 11 5.132 -3.948 -4.685 1.00 0.00 C ATOM 139 CG1 VAL A 11 6.640 -3.841 -4.714 1.00 0.00 C ATOM 140 CG2 VAL A 11 4.676 -4.538 -3.360 1.00 0.00 C ATOM 0 H VAL A 11 4.274 -2.341 -2.890 1.00 0.00 H new ATOM 0 HA VAL A 11 5.191 -2.000 -5.580 1.00 0.00 H new ATOM 0 HB VAL A 11 4.798 -4.621 -5.474 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.078 -4.820 -4.522 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.961 -3.486 -5.693 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.970 -3.139 -3.948 1.00 0.00 H new ATOM 0 HG21 VAL A 11 5.148 -5.509 -3.212 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.960 -3.869 -2.547 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.593 -4.659 -3.369 1.00 0.00 H new ATOM 150 N PRO A 12 3.243 -3.139 -6.976 1.00 0.00 N ATOM 151 CA PRO A 12 2.054 -3.304 -7.819 1.00 0.00 C ATOM 152 C PRO A 12 1.137 -4.436 -7.378 1.00 0.00 C ATOM 153 O PRO A 12 -0.052 -4.432 -7.694 1.00 0.00 O ATOM 154 CB PRO A 12 2.626 -3.592 -9.215 1.00 0.00 C ATOM 155 CG PRO A 12 4.074 -3.232 -9.140 1.00 0.00 C ATOM 156 CD PRO A 12 4.479 -3.435 -7.707 1.00 0.00 C ATOM 0 HA PRO A 12 1.424 -2.416 -7.771 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.497 -4.641 -9.483 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.115 -3.003 -9.977 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.667 -3.860 -9.805 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.235 -2.199 -9.448 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.823 -4.453 -7.524 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.290 -2.767 -7.417 1.00 0.00 H new ATOM 164 N THR A 13 1.680 -5.403 -6.657 1.00 0.00 N ATOM 165 CA THR A 13 0.877 -6.526 -6.196 1.00 0.00 C ATOM 166 C THR A 13 0.061 -6.142 -4.979 1.00 0.00 C ATOM 167 O THR A 13 -0.928 -6.794 -4.645 1.00 0.00 O ATOM 168 CB THR A 13 1.756 -7.733 -5.858 1.00 0.00 C ATOM 169 OG1 THR A 13 2.904 -7.348 -5.121 1.00 0.00 O ATOM 170 CG2 THR A 13 2.218 -8.497 -7.078 1.00 0.00 C ATOM 0 H THR A 13 2.661 -5.435 -6.380 1.00 0.00 H new ATOM 0 HA THR A 13 0.203 -6.798 -7.008 1.00 0.00 H new ATOM 0 HB THR A 13 1.119 -8.385 -5.261 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.444 -8.140 -4.919 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.836 -9.339 -6.767 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.351 -8.866 -7.626 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.800 -7.837 -7.721 1.00 0.00 H new ATOM 178 N CYS A 14 0.503 -5.102 -4.299 1.00 0.00 N ATOM 179 CA CYS A 14 -0.155 -4.654 -3.099 1.00 0.00 C ATOM 180 C CYS A 14 -1.512 -4.013 -3.350 1.00 0.00 C ATOM 181 O CYS A 14 -1.699 -3.282 -4.322 1.00 0.00 O ATOM 182 CB CYS A 14 0.750 -3.665 -2.404 1.00 0.00 C ATOM 183 SG CYS A 14 2.125 -4.476 -1.554 1.00 0.00 S ATOM 0 H CYS A 14 1.320 -4.552 -4.564 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.344 -5.532 -2.481 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.143 -2.959 -3.135 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.170 -3.088 -1.684 1.00 0.00 H new ATOM 188 N PRO A 15 -2.463 -4.229 -2.422 1.00 0.00 N ATOM 189 CA PRO A 15 -3.783 -3.619 -2.492 1.00 0.00 C ATOM 190 C PRO A 15 -3.636 -2.120 -2.315 1.00 0.00 C ATOM 191 O PRO A 15 -2.898 -1.649 -1.450 1.00 0.00 O ATOM 192 CB PRO A 15 -4.526 -4.265 -1.322 1.00 0.00 C ATOM 193 CG PRO A 15 -3.462 -4.558 -0.358 1.00 0.00 C ATOM 194 CD PRO A 15 -2.308 -5.018 -1.183 1.00 0.00 C ATOM 0 HA PRO A 15 -4.308 -3.768 -3.435 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.274 -3.593 -0.902 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.049 -5.171 -1.630 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.203 -3.674 0.224 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.772 -5.327 0.350 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.355 -4.820 -0.693 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -2.350 -6.090 -1.377 1.00 0.00 H new ATOM 202 N GLN A 16 -4.296 -1.384 -3.176 1.00 0.00 N ATOM 203 CA GLN A 16 -4.210 0.068 -3.180 1.00 0.00 C ATOM 204 C GLN A 16 -4.566 0.664 -1.832 1.00 0.00 C ATOM 205 O GLN A 16 -4.009 1.686 -1.433 1.00 0.00 O ATOM 206 CB GLN A 16 -5.113 0.655 -4.275 1.00 0.00 C ATOM 207 CG GLN A 16 -4.945 2.151 -4.461 1.00 0.00 C ATOM 208 CD GLN A 16 -4.947 2.569 -5.920 1.00 0.00 C ATOM 209 OE1 GLN A 16 -5.590 3.550 -6.294 1.00 0.00 O ATOM 210 NE2 GLN A 16 -4.225 1.829 -6.755 1.00 0.00 N ATOM 0 H GLN A 16 -4.909 -1.768 -3.895 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.173 0.330 -3.390 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.899 0.153 -5.219 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -6.153 0.442 -4.030 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.749 2.669 -3.939 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.009 2.467 -3.999 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.706 1.024 -6.405 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -4.189 2.066 -7.746 1.00 0.00 H new ATOM 219 N TYR A 17 -5.510 0.053 -1.149 1.00 0.00 N ATOM 220 CA TYR A 17 -5.944 0.573 0.133 1.00 0.00 C ATOM 221 C TYR A 17 -4.915 0.359 1.225 1.00 0.00 C ATOM 222 O TYR A 17 -4.994 0.988 2.280 1.00 0.00 O ATOM 223 CB TYR A 17 -7.299 -0.003 0.541 1.00 0.00 C ATOM 224 CG TYR A 17 -7.432 -1.506 0.400 1.00 0.00 C ATOM 225 CD1 TYR A 17 -6.995 -2.368 1.406 1.00 0.00 C ATOM 226 CD2 TYR A 17 -8.053 -2.057 -0.713 1.00 0.00 C ATOM 227 CE1 TYR A 17 -7.177 -3.738 1.306 1.00 0.00 C ATOM 228 CE2 TYR A 17 -8.230 -3.424 -0.828 1.00 0.00 C ATOM 229 CZ TYR A 17 -7.796 -4.260 0.186 1.00 0.00 C ATOM 230 OH TYR A 17 -7.983 -5.619 0.077 1.00 0.00 O ATOM 0 H TYR A 17 -5.988 -0.795 -1.454 1.00 0.00 H new ATOM 0 HA TYR A 17 -6.056 1.650 0.006 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -7.492 0.267 1.579 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -8.074 0.472 -0.061 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.506 -1.960 2.278 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.403 -1.408 -1.502 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -6.838 -4.392 2.096 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -8.705 -3.837 -1.706 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.434 -5.820 -0.770 1.00 0.00 H new ATOM 240 N CYS A 18 -3.942 -0.506 0.989 1.00 0.00 N ATOM 241 CA CYS A 18 -2.922 -0.738 1.997 1.00 0.00 C ATOM 242 C CYS A 18 -1.683 0.121 1.754 1.00 0.00 C ATOM 243 O CYS A 18 -0.861 0.297 2.654 1.00 0.00 O ATOM 244 CB CYS A 18 -2.537 -2.201 2.028 1.00 0.00 C ATOM 245 SG CYS A 18 -3.892 -3.312 2.522 1.00 0.00 S ATOM 0 H CYS A 18 -3.837 -1.047 0.131 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.343 -0.455 2.962 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.182 -2.494 1.040 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.703 -2.332 2.718 1.00 0.00 H new ATOM 250 N CYS A 19 -1.542 0.654 0.544 1.00 0.00 N ATOM 251 CA CYS A 19 -0.385 1.487 0.227 1.00 0.00 C ATOM 252 C CYS A 19 -0.372 2.727 1.113 1.00 0.00 C ATOM 253 O CYS A 19 -1.345 3.480 1.137 1.00 0.00 O ATOM 254 CB CYS A 19 -0.360 1.902 -1.245 1.00 0.00 C ATOM 255 SG CYS A 19 1.051 2.956 -1.698 1.00 0.00 S ATOM 0 H CYS A 19 -2.203 0.528 -0.223 1.00 0.00 H new ATOM 0 HA CYS A 19 0.506 0.889 0.417 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.342 1.005 -1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.284 2.431 -1.477 1.00 0.00 H new ATOM 260 N PRO A 20 0.720 2.966 1.863 1.00 0.00 N ATOM 261 CA PRO A 20 0.804 4.124 2.742 1.00 0.00 C ATOM 262 C PRO A 20 1.159 5.399 1.999 1.00 0.00 C ATOM 263 O PRO A 20 2.331 5.689 1.752 1.00 0.00 O ATOM 264 CB PRO A 20 1.913 3.743 3.708 1.00 0.00 C ATOM 265 CG PRO A 20 2.830 2.901 2.887 1.00 0.00 C ATOM 266 CD PRO A 20 1.946 2.143 1.926 1.00 0.00 C ATOM 0 HA PRO A 20 -0.150 4.341 3.223 1.00 0.00 H new ATOM 0 HB2 PRO A 20 2.422 4.624 4.099 1.00 0.00 H new ATOM 0 HB3 PRO A 20 1.525 3.192 4.565 1.00 0.00 H new ATOM 0 HG2 PRO A 20 3.551 3.518 2.351 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.400 2.217 3.516 1.00 0.00 H new ATOM 0 HD2 PRO A 20 2.412 2.042 0.946 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.735 1.135 2.284 1.00 0.00 H new ATOM 274 N ALA A 21 0.135 6.159 1.657 1.00 0.00 N ATOM 275 CA ALA A 21 0.329 7.413 0.950 1.00 0.00 C ATOM 276 C ALA A 21 0.956 8.451 1.863 1.00 0.00 C ATOM 277 O ALA A 21 0.332 8.939 2.806 1.00 0.00 O ATOM 278 CB ALA A 21 -0.974 7.931 0.378 1.00 0.00 C ATOM 0 H ALA A 21 -0.839 5.931 1.857 1.00 0.00 H new ATOM 0 HA ALA A 21 1.008 7.223 0.119 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.794 8.870 -0.145 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.381 7.200 -0.320 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.686 8.096 1.187 1.00 0.00 H new