USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=3 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= 0.0264 USER MOD Single : A 16 GLN :FLIP amide:sc= 0 F(o=-1.4,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -6.205 -8.552 3.433 1.00 0.00 N ATOM 2 CA PRO A 1 -5.349 -7.963 4.499 1.00 0.00 C ATOM 3 C PRO A 1 -4.007 -7.498 3.932 1.00 0.00 C ATOM 4 O PRO A 1 -3.546 -8.018 2.915 1.00 0.00 O ATOM 5 CB PRO A 1 -5.157 -9.036 5.576 1.00 0.00 C ATOM 6 CG PRO A 1 -6.091 -10.126 5.174 1.00 0.00 C ATOM 7 CD PRO A 1 -6.272 -10.001 3.682 1.00 0.00 C ATOM 0 H2 PRO A 1 -5.813 -8.363 2.511 1.00 0.00 H new ATOM 0 H3 PRO A 1 -7.138 -8.140 3.451 1.00 0.00 H new ATOM 0 HA PRO A 1 -5.826 -7.081 4.927 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -4.126 -9.387 5.610 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -5.396 -8.652 6.568 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -5.684 -11.103 5.436 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -7.046 -10.030 5.691 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -5.492 -10.535 3.140 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -7.227 -10.417 3.360 1.00 0.00 H new ATOM 17 N CYS A 2 -3.405 -6.486 4.557 1.00 0.00 N ATOM 18 CA CYS A 2 -2.155 -5.934 4.062 1.00 0.00 C ATOM 19 C CYS A 2 -0.910 -6.640 4.607 1.00 0.00 C ATOM 20 O CYS A 2 -0.655 -6.632 5.811 1.00 0.00 O ATOM 21 CB CYS A 2 -2.047 -4.467 4.434 1.00 0.00 C ATOM 22 SG CYS A 2 -3.618 -3.546 4.370 1.00 0.00 S ATOM 0 H CYS A 2 -3.763 -6.038 5.400 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.183 -6.079 2.982 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.638 -4.391 5.442 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.333 -3.988 3.764 1.00 0.00 H new ATOM 27 N PRO A 3 -0.094 -7.210 3.710 1.00 0.00 N ATOM 28 CA PRO A 3 1.161 -7.871 4.069 1.00 0.00 C ATOM 29 C PRO A 3 2.278 -6.859 4.342 1.00 0.00 C ATOM 30 O PRO A 3 2.235 -5.727 3.863 1.00 0.00 O ATOM 31 CB PRO A 3 1.461 -8.716 2.838 1.00 0.00 C ATOM 32 CG PRO A 3 0.895 -7.924 1.716 1.00 0.00 C ATOM 33 CD PRO A 3 -0.320 -7.220 2.262 1.00 0.00 C ATOM 0 HA PRO A 3 1.089 -8.455 4.986 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.532 -8.876 2.714 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.998 -9.700 2.906 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.624 -7.206 1.341 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.626 -8.571 0.881 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.410 -6.209 1.864 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -1.238 -7.747 2.004 1.00 0.00 H new ATOM 41 N PRO A 4 3.269 -7.250 5.162 1.00 0.00 N ATOM 42 CA PRO A 4 4.383 -6.380 5.561 1.00 0.00 C ATOM 43 C PRO A 4 5.148 -5.760 4.391 1.00 0.00 C ATOM 44 O PRO A 4 5.728 -4.684 4.535 1.00 0.00 O ATOM 45 CB PRO A 4 5.307 -7.304 6.369 1.00 0.00 C ATOM 46 CG PRO A 4 4.819 -8.688 6.103 1.00 0.00 C ATOM 47 CD PRO A 4 3.356 -8.558 5.810 1.00 0.00 C ATOM 0 HA PRO A 4 4.009 -5.521 6.118 1.00 0.00 H new ATOM 0 HB2 PRO A 4 6.346 -7.188 6.060 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.263 -7.070 7.433 1.00 0.00 H new ATOM 0 HG2 PRO A 4 5.348 -9.134 5.261 1.00 0.00 H new ATOM 0 HG3 PRO A 4 4.989 -9.334 6.964 1.00 0.00 H new ATOM 0 HD2 PRO A 4 3.002 -9.356 5.158 1.00 0.00 H new ATOM 0 HD3 PRO A 4 2.756 -8.599 6.719 1.00 0.00 H new ATOM 55 N VAL A 5 5.165 -6.429 3.234 1.00 0.00 N ATOM 56 CA VAL A 5 5.885 -5.893 2.090 1.00 0.00 C ATOM 57 C VAL A 5 5.160 -4.682 1.515 1.00 0.00 C ATOM 58 O VAL A 5 5.778 -3.815 0.896 1.00 0.00 O ATOM 59 CB VAL A 5 6.176 -6.946 0.998 1.00 0.00 C ATOM 60 CG1 VAL A 5 6.790 -8.199 1.602 1.00 0.00 C ATOM 61 CG2 VAL A 5 4.937 -7.282 0.194 1.00 0.00 C ATOM 0 H VAL A 5 4.698 -7.321 3.072 1.00 0.00 H new ATOM 0 HA VAL A 5 6.859 -5.575 2.460 1.00 0.00 H new ATOM 0 HB VAL A 5 6.899 -6.509 0.310 1.00 0.00 H new ATOM 0 HG11 VAL A 5 6.986 -8.925 0.813 1.00 0.00 H new ATOM 0 HG12 VAL A 5 7.726 -7.942 2.099 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.100 -8.629 2.328 1.00 0.00 H new ATOM 0 HG21 VAL A 5 5.185 -8.026 -0.563 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.170 -7.681 0.857 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.563 -6.381 -0.292 1.00 0.00 H new ATOM 71 N CYS A 6 3.857 -4.604 1.758 1.00 0.00 N ATOM 72 CA CYS A 6 3.064 -3.473 1.302 1.00 0.00 C ATOM 73 C CYS A 6 3.253 -2.268 2.219 1.00 0.00 C ATOM 74 O CYS A 6 3.248 -1.122 1.769 1.00 0.00 O ATOM 75 CB CYS A 6 1.592 -3.851 1.262 1.00 0.00 C ATOM 76 SG CYS A 6 1.230 -5.218 0.140 1.00 0.00 S ATOM 0 H CYS A 6 3.329 -5.312 2.269 1.00 0.00 H new ATOM 0 HA CYS A 6 3.401 -3.206 0.300 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.267 -4.120 2.267 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.009 -2.980 0.961 1.00 0.00 H new ATOM 81 N VAL A 7 3.428 -2.540 3.510 1.00 0.00 N ATOM 82 CA VAL A 7 3.627 -1.510 4.503 1.00 0.00 C ATOM 83 C VAL A 7 4.958 -0.821 4.275 1.00 0.00 C ATOM 84 O VAL A 7 5.062 0.404 4.347 1.00 0.00 O ATOM 85 CB VAL A 7 3.539 -2.126 5.922 1.00 0.00 C ATOM 86 CG1 VAL A 7 4.047 -1.179 6.995 1.00 0.00 C ATOM 87 CG2 VAL A 7 2.104 -2.541 6.188 1.00 0.00 C ATOM 0 H VAL A 7 3.434 -3.487 3.889 1.00 0.00 H new ATOM 0 HA VAL A 7 2.843 -0.758 4.414 1.00 0.00 H new ATOM 0 HB VAL A 7 4.188 -3.001 5.962 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.964 -1.657 7.971 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.091 -0.933 6.799 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.451 -0.266 6.986 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.030 -2.976 7.185 1.00 0.00 H new ATOM 0 HG22 VAL A 7 1.455 -1.668 6.124 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.795 -3.278 5.446 1.00 0.00 H new ATOM 97 N ALA A 8 5.966 -1.621 3.990 1.00 0.00 N ATOM 98 CA ALA A 8 7.294 -1.112 3.737 1.00 0.00 C ATOM 99 C ALA A 8 7.491 -0.694 2.272 1.00 0.00 C ATOM 100 O ALA A 8 8.367 0.120 1.983 1.00 0.00 O ATOM 101 CB ALA A 8 8.298 -2.169 4.140 1.00 0.00 C ATOM 0 H ALA A 8 5.886 -2.636 3.928 1.00 0.00 H new ATOM 0 HA ALA A 8 7.441 -0.210 4.330 1.00 0.00 H new ATOM 0 HB1 ALA A 8 9.307 -1.801 3.956 1.00 0.00 H new ATOM 0 HB2 ALA A 8 8.182 -2.395 5.200 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.129 -3.073 3.555 1.00 0.00 H new ATOM 107 N GLN A 9 6.713 -1.258 1.341 1.00 0.00 N ATOM 108 CA GLN A 9 6.882 -0.920 -0.066 1.00 0.00 C ATOM 109 C GLN A 9 5.566 -0.969 -0.830 1.00 0.00 C ATOM 110 O GLN A 9 4.808 -1.930 -0.718 1.00 0.00 O ATOM 111 CB GLN A 9 7.872 -1.882 -0.731 1.00 0.00 C ATOM 112 CG GLN A 9 9.036 -2.280 0.156 1.00 0.00 C ATOM 113 CD GLN A 9 10.125 -3.013 -0.604 1.00 0.00 C ATOM 114 OE1 GLN A 9 11.176 -2.445 -0.905 1.00 0.00 O ATOM 115 NE2 GLN A 9 9.880 -4.280 -0.919 1.00 0.00 N ATOM 0 H GLN A 9 5.976 -1.936 1.536 1.00 0.00 H new ATOM 0 HA GLN A 9 7.264 0.100 -0.100 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.338 -2.781 -1.038 1.00 0.00 H new ATOM 0 HB3 GLN A 9 8.261 -1.418 -1.637 1.00 0.00 H new ATOM 0 HG2 GLN A 9 9.458 -1.387 0.617 1.00 0.00 H new ATOM 0 HG3 GLN A 9 8.672 -2.915 0.964 1.00 0.00 H new ATOM 0 HE21 GLN A 9 8.995 -4.711 -0.650 1.00 0.00 H new ATOM 0 HE22 GLN A 9 10.576 -4.822 -1.430 1.00 0.00 H new ATOM 124 N CYS A 10 5.315 0.061 -1.627 1.00 0.00 N ATOM 125 CA CYS A 10 4.108 0.121 -2.432 1.00 0.00 C ATOM 126 C CYS A 10 4.341 -0.591 -3.761 1.00 0.00 C ATOM 127 O CYS A 10 4.483 0.049 -4.803 1.00 0.00 O ATOM 128 CB CYS A 10 3.716 1.581 -2.672 1.00 0.00 C ATOM 129 SG CYS A 10 2.019 1.816 -3.281 1.00 0.00 S ATOM 0 H CYS A 10 5.933 0.866 -1.732 1.00 0.00 H new ATOM 0 HA CYS A 10 3.295 -0.377 -1.903 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.834 2.133 -1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.410 2.017 -3.391 1.00 0.00 H new ATOM 134 N VAL A 11 4.391 -1.922 -3.717 1.00 0.00 N ATOM 135 CA VAL A 11 4.616 -2.713 -4.913 1.00 0.00 C ATOM 136 C VAL A 11 3.326 -2.878 -5.708 1.00 0.00 C ATOM 137 O VAL A 11 2.238 -2.586 -5.212 1.00 0.00 O ATOM 138 CB VAL A 11 5.227 -4.101 -4.600 1.00 0.00 C ATOM 139 CG1 VAL A 11 6.736 -4.004 -4.548 1.00 0.00 C ATOM 140 CG2 VAL A 11 4.692 -4.687 -3.303 1.00 0.00 C ATOM 0 H VAL A 11 4.278 -2.469 -2.864 1.00 0.00 H new ATOM 0 HA VAL A 11 5.340 -2.164 -5.515 1.00 0.00 H new ATOM 0 HB VAL A 11 4.933 -4.776 -5.404 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.156 -4.985 -4.327 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.112 -3.656 -5.510 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.029 -3.300 -3.769 1.00 0.00 H new ATOM 0 HG21 VAL A 11 5.150 -5.660 -3.127 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.931 -4.019 -2.476 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.611 -4.803 -3.375 1.00 0.00 H new ATOM 150 N PRO A 12 3.436 -3.316 -6.970 1.00 0.00 N ATOM 151 CA PRO A 12 2.280 -3.482 -7.857 1.00 0.00 C ATOM 152 C PRO A 12 1.326 -4.588 -7.426 1.00 0.00 C ATOM 153 O PRO A 12 0.147 -4.565 -7.777 1.00 0.00 O ATOM 154 CB PRO A 12 2.906 -3.816 -9.220 1.00 0.00 C ATOM 155 CG PRO A 12 4.352 -3.466 -9.095 1.00 0.00 C ATOM 156 CD PRO A 12 4.697 -3.645 -7.645 1.00 0.00 C ATOM 0 HA PRO A 12 1.664 -2.583 -7.858 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.778 -4.871 -9.462 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.432 -3.246 -10.019 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.965 -4.111 -9.724 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.534 -2.440 -9.416 1.00 0.00 H new ATOM 0 HD2 PRO A 12 5.019 -4.664 -7.428 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.506 -2.983 -7.337 1.00 0.00 H new ATOM 164 N THR A 13 1.828 -5.554 -6.673 1.00 0.00 N ATOM 165 CA THR A 13 0.992 -6.653 -6.220 1.00 0.00 C ATOM 166 C THR A 13 0.149 -6.243 -5.026 1.00 0.00 C ATOM 167 O THR A 13 -0.853 -6.884 -4.707 1.00 0.00 O ATOM 168 CB THR A 13 1.856 -7.860 -5.855 1.00 0.00 C ATOM 169 OG1 THR A 13 3.005 -7.454 -5.133 1.00 0.00 O ATOM 170 CG2 THR A 13 2.323 -8.644 -7.060 1.00 0.00 C ATOM 0 H THR A 13 2.799 -5.600 -6.366 1.00 0.00 H new ATOM 0 HA THR A 13 0.323 -6.924 -7.036 1.00 0.00 H new ATOM 0 HB THR A 13 1.217 -8.502 -5.249 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.544 -8.241 -4.907 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.931 -9.487 -6.732 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.458 -9.013 -7.611 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.917 -7.998 -7.707 1.00 0.00 H new ATOM 178 N CYS A 14 0.583 -5.196 -4.349 1.00 0.00 N ATOM 179 CA CYS A 14 -0.097 -4.720 -3.165 1.00 0.00 C ATOM 180 C CYS A 14 -1.420 -4.028 -3.452 1.00 0.00 C ATOM 181 O CYS A 14 -1.556 -3.298 -4.434 1.00 0.00 O ATOM 182 CB CYS A 14 0.817 -3.757 -2.444 1.00 0.00 C ATOM 183 SG CYS A 14 2.143 -4.597 -1.540 1.00 0.00 S ATOM 0 H CYS A 14 1.411 -4.657 -4.604 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.332 -5.594 -2.558 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.255 -3.068 -3.166 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.230 -3.158 -1.747 1.00 0.00 H new ATOM 188 N PRO A 15 -2.401 -4.199 -2.544 1.00 0.00 N ATOM 189 CA PRO A 15 -3.696 -3.540 -2.648 1.00 0.00 C ATOM 190 C PRO A 15 -3.517 -2.048 -2.442 1.00 0.00 C ATOM 191 O PRO A 15 -2.797 -1.608 -1.546 1.00 0.00 O ATOM 192 CB PRO A 15 -4.497 -4.178 -1.512 1.00 0.00 C ATOM 193 CG PRO A 15 -3.477 -4.506 -0.513 1.00 0.00 C ATOM 194 CD PRO A 15 -2.306 -4.992 -1.302 1.00 0.00 C ATOM 0 HA PRO A 15 -4.187 -3.656 -3.614 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.243 -3.491 -1.113 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.030 -5.068 -1.848 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.215 -3.633 0.085 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.832 -5.271 0.178 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.365 -4.817 -0.780 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -2.366 -6.062 -1.499 1.00 0.00 H new ATOM 202 N GLN A 16 -4.136 -1.284 -3.313 1.00 0.00 N ATOM 203 CA GLN A 16 -4.027 0.168 -3.298 1.00 0.00 C ATOM 204 C GLN A 16 -4.400 0.759 -1.955 1.00 0.00 C ATOM 205 O GLN A 16 -3.826 1.762 -1.526 1.00 0.00 O ATOM 206 CB GLN A 16 -4.913 0.759 -4.403 1.00 0.00 C ATOM 207 CG GLN A 16 -5.079 2.265 -4.339 1.00 0.00 C ATOM 208 CD GLN A 16 -6.524 2.690 -4.125 1.00 0.00 C ATOM 209 OE1 GLN A 16 -7.108 2.296 -2.994 1.00 0.00 O flip ATOM 210 NE2 GLN A 16 -7.112 3.364 -4.970 1.00 0.00 N flip ATOM 0 H GLN A 16 -4.732 -1.647 -4.056 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.984 0.425 -3.480 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.489 0.494 -5.372 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.898 0.295 -4.348 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.465 2.660 -3.529 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.708 2.707 -5.264 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.630 3.646 -5.823 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -8.082 3.641 -4.817 1.00 0.00 H new ATOM 219 N TYR A 17 -5.379 0.169 -1.312 1.00 0.00 N ATOM 220 CA TYR A 17 -5.840 0.686 -0.038 1.00 0.00 C ATOM 221 C TYR A 17 -4.837 0.443 1.071 1.00 0.00 C ATOM 222 O TYR A 17 -4.910 1.082 2.121 1.00 0.00 O ATOM 223 CB TYR A 17 -7.209 0.129 0.342 1.00 0.00 C ATOM 224 CG TYR A 17 -7.362 -1.368 0.181 1.00 0.00 C ATOM 225 CD1 TYR A 17 -6.987 -2.245 1.200 1.00 0.00 C ATOM 226 CD2 TYR A 17 -7.941 -1.897 -0.963 1.00 0.00 C ATOM 227 CE1 TYR A 17 -7.176 -3.611 1.078 1.00 0.00 C ATOM 228 CE2 TYR A 17 -8.146 -3.258 -1.093 1.00 0.00 C ATOM 229 CZ TYR A 17 -7.763 -4.112 -0.071 1.00 0.00 C ATOM 230 OH TYR A 17 -7.968 -5.468 -0.199 1.00 0.00 O ATOM 0 H TYR A 17 -5.870 -0.662 -1.643 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.941 1.764 -0.163 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -7.414 0.390 1.380 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -7.966 0.623 -0.266 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.541 -1.850 2.101 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.236 -1.236 -1.764 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -6.869 -4.278 1.870 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -8.603 -3.654 -1.988 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.390 -5.655 -1.063 1.00 0.00 H new ATOM 240 N CYS A 18 -3.892 -0.454 0.854 1.00 0.00 N ATOM 241 CA CYS A 18 -2.897 -0.709 1.876 1.00 0.00 C ATOM 242 C CYS A 18 -1.647 0.136 1.655 1.00 0.00 C ATOM 243 O CYS A 18 -0.841 0.312 2.569 1.00 0.00 O ATOM 244 CB CYS A 18 -2.539 -2.177 1.909 1.00 0.00 C ATOM 245 SG CYS A 18 -3.921 -3.260 2.389 1.00 0.00 S ATOM 0 H CYS A 18 -3.794 -1.005 0.001 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.326 -0.429 2.838 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.180 -2.476 0.924 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.715 -2.325 2.607 1.00 0.00 H new ATOM 250 N CYS A 19 -1.486 0.660 0.442 1.00 0.00 N ATOM 251 CA CYS A 19 -0.323 1.484 0.131 1.00 0.00 C ATOM 252 C CYS A 19 -0.313 2.727 1.013 1.00 0.00 C ATOM 253 O CYS A 19 -1.290 3.477 1.039 1.00 0.00 O ATOM 254 CB CYS A 19 -0.294 1.887 -1.344 1.00 0.00 C ATOM 255 SG CYS A 19 1.141 2.903 -1.810 1.00 0.00 S ATOM 0 H CYS A 19 -2.138 0.531 -0.332 1.00 0.00 H new ATOM 0 HA CYS A 19 0.569 0.890 0.330 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.301 0.985 -1.956 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.206 2.437 -1.577 1.00 0.00 H new ATOM 260 N PRO A 20 0.777 2.969 1.766 1.00 0.00 N ATOM 261 CA PRO A 20 0.859 4.127 2.649 1.00 0.00 C ATOM 262 C PRO A 20 1.206 5.410 1.915 1.00 0.00 C ATOM 263 O PRO A 20 2.375 5.706 1.663 1.00 0.00 O ATOM 264 CB PRO A 20 1.966 3.743 3.616 1.00 0.00 C ATOM 265 CG PRO A 20 2.882 2.900 2.796 1.00 0.00 C ATOM 266 CD PRO A 20 1.999 2.144 1.832 1.00 0.00 C ATOM 0 HA PRO A 20 -0.096 4.341 3.129 1.00 0.00 H new ATOM 0 HB2 PRO A 20 2.477 4.622 4.008 1.00 0.00 H new ATOM 0 HB3 PRO A 20 1.576 3.193 4.472 1.00 0.00 H new ATOM 0 HG2 PRO A 20 3.606 3.516 2.262 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.450 2.214 3.425 1.00 0.00 H new ATOM 0 HD2 PRO A 20 2.468 2.042 0.853 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.785 1.137 2.189 1.00 0.00 H new ATOM 274 N ALA A 21 0.174 6.174 1.596 1.00 0.00 N ATOM 275 CA ALA A 21 0.347 7.443 0.910 1.00 0.00 C ATOM 276 C ALA A 21 0.691 8.543 1.902 1.00 0.00 C ATOM 277 O ALA A 21 -0.126 8.923 2.741 1.00 0.00 O ATOM 278 CB ALA A 21 -0.898 7.816 0.134 1.00 0.00 C ATOM 0 H ALA A 21 -0.796 5.936 1.802 1.00 0.00 H new ATOM 0 HA ALA A 21 1.171 7.332 0.205 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.741 8.770 -0.370 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.110 7.045 -0.607 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.742 7.902 0.819 1.00 0.00 H new