USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 185 hydrogens (2 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 Set 1.1: A 17 SER OG : rot -113:sc= 0.451 USER MOD Set 1.2: A 19 SER OG : rot 55:sc= 0.798 USER MOD Single : A 1 CYS N :NH3+ -132:sc= 0.125 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -167:sc= -6.38! (180deg=-6.43!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0279 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -136:sc= 0 (180deg=-0.578) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -8.375 6.558 1.268 1.00 0.00 N ATOM 2 CA CYS A 1 -7.100 5.866 0.929 1.00 0.00 C ATOM 3 C CYS A 1 -6.072 6.056 2.052 1.00 0.00 C ATOM 4 O CYS A 1 -6.333 6.733 3.029 1.00 0.00 O ATOM 5 CB CYS A 1 -6.546 6.436 -0.383 1.00 0.00 C ATOM 6 SG CYS A 1 -6.149 8.201 -0.432 1.00 0.00 S ATOM 0 H1 CYS A 1 -9.174 5.913 1.103 1.00 0.00 H new ATOM 0 H2 CYS A 1 -8.360 6.843 2.268 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.482 7.402 0.669 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.295 4.800 0.813 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.642 5.882 -0.634 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -7.273 6.234 -1.170 1.00 0.00 H new ATOM 13 N LYS A 2 -4.930 5.443 1.867 1.00 0.00 N ATOM 14 CA LYS A 2 -3.819 5.518 2.865 1.00 0.00 C ATOM 15 C LYS A 2 -2.563 6.114 2.212 1.00 0.00 C ATOM 16 O LYS A 2 -2.005 5.536 1.301 1.00 0.00 O ATOM 17 CB LYS A 2 -3.533 4.089 3.390 1.00 0.00 C ATOM 18 CG LYS A 2 -4.783 3.473 4.084 1.00 0.00 C ATOM 19 CD LYS A 2 -5.256 4.285 5.320 1.00 0.00 C ATOM 20 CE LYS A 2 -4.152 4.346 6.388 1.00 0.00 C ATOM 21 NZ LYS A 2 -4.621 5.120 7.571 1.00 0.00 N ATOM 0 H LYS A 2 -4.716 4.879 1.044 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.105 6.163 3.696 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.225 3.451 2.562 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.702 4.119 4.095 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.598 3.412 3.363 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.554 2.453 4.393 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.529 5.295 5.014 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.151 3.827 5.741 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.874 3.337 6.692 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.258 4.811 5.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.866 5.154 8.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -4.864 6.088 7.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.461 4.659 7.976 1.00 0.00 H new ATOM 35 N GLY A 3 -2.160 7.258 2.706 1.00 0.00 N ATOM 36 CA GLY A 3 -0.946 7.966 2.174 1.00 0.00 C ATOM 37 C GLY A 3 0.295 7.056 2.148 1.00 0.00 C ATOM 38 O GLY A 3 0.278 5.980 2.709 1.00 0.00 O ATOM 0 H GLY A 3 -2.628 7.744 3.471 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.151 8.327 1.166 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.739 8.841 2.790 1.00 0.00 H new ATOM 42 N LYS A 4 1.340 7.509 1.501 1.00 0.00 N ATOM 43 CA LYS A 4 2.600 6.698 1.412 1.00 0.00 C ATOM 44 C LYS A 4 3.111 6.269 2.804 1.00 0.00 C ATOM 45 O LYS A 4 3.188 7.066 3.719 1.00 0.00 O ATOM 46 CB LYS A 4 3.659 7.549 0.680 1.00 0.00 C ATOM 47 CG LYS A 4 4.968 6.748 0.509 1.00 0.00 C ATOM 48 CD LYS A 4 5.988 7.605 -0.268 1.00 0.00 C ATOM 49 CE LYS A 4 7.296 6.818 -0.432 1.00 0.00 C ATOM 50 NZ LYS A 4 8.284 7.633 -1.193 1.00 0.00 N ATOM 0 H LYS A 4 1.377 8.411 1.027 1.00 0.00 H new ATOM 0 HA LYS A 4 2.399 5.779 0.862 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.280 7.852 -0.296 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.854 8.462 1.243 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.372 6.475 1.484 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.773 5.819 -0.026 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.586 7.871 -1.246 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.176 8.538 0.264 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.701 6.560 0.547 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.104 5.881 -0.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.168 7.095 -1.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.898 7.858 -2.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.477 8.515 -0.677 1.00 0.00 H new ATOM 64 N GLY A 5 3.439 5.004 2.899 1.00 0.00 N ATOM 65 CA GLY A 5 3.953 4.406 4.171 1.00 0.00 C ATOM 66 C GLY A 5 2.874 4.273 5.258 1.00 0.00 C ATOM 67 O GLY A 5 3.199 3.988 6.394 1.00 0.00 O ATOM 0 H GLY A 5 3.370 4.343 2.126 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.370 3.421 3.959 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.768 5.022 4.551 1.00 0.00 H new ATOM 71 N ALA A 6 1.633 4.478 4.888 1.00 0.00 N ATOM 72 CA ALA A 6 0.508 4.373 5.873 1.00 0.00 C ATOM 73 C ALA A 6 -0.119 2.956 5.826 1.00 0.00 C ATOM 74 O ALA A 6 -0.036 2.303 4.805 1.00 0.00 O ATOM 75 CB ALA A 6 -0.537 5.437 5.516 1.00 0.00 C ATOM 0 H ALA A 6 1.348 4.716 3.938 1.00 0.00 H new ATOM 0 HA ALA A 6 0.877 4.538 6.885 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.368 5.381 6.219 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.082 6.426 5.569 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.905 5.261 4.505 1.00 0.00 H new ATOM 81 N PRO A 7 -0.724 2.520 6.916 1.00 0.00 N ATOM 82 CA PRO A 7 -1.223 1.117 7.073 1.00 0.00 C ATOM 83 C PRO A 7 -2.307 0.700 6.053 1.00 0.00 C ATOM 84 O PRO A 7 -3.490 0.870 6.280 1.00 0.00 O ATOM 85 CB PRO A 7 -1.729 1.023 8.523 1.00 0.00 C ATOM 86 CG PRO A 7 -1.762 2.446 9.090 1.00 0.00 C ATOM 87 CD PRO A 7 -0.989 3.355 8.130 1.00 0.00 C ATOM 0 HA PRO A 7 -0.415 0.415 6.867 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.722 0.574 8.555 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.073 0.388 9.118 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.791 2.790 9.196 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.314 2.471 10.083 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.569 4.243 7.877 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.058 3.700 8.580 1.00 0.00 H new ATOM 95 N CYS A 8 -1.843 0.166 4.951 1.00 0.00 N ATOM 96 CA CYS A 8 -2.741 -0.308 3.849 1.00 0.00 C ATOM 97 C CYS A 8 -2.803 -1.835 3.746 1.00 0.00 C ATOM 98 O CYS A 8 -2.031 -2.557 4.346 1.00 0.00 O ATOM 99 CB CYS A 8 -2.237 0.178 2.521 1.00 0.00 C ATOM 100 SG CYS A 8 -0.522 -0.301 2.210 1.00 0.00 S ATOM 0 H CYS A 8 -0.849 0.035 4.763 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.729 0.086 4.088 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.871 -0.220 1.728 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.320 1.264 2.481 1.00 0.00 H new ATOM 105 N ARG A 9 -3.761 -2.244 2.957 1.00 0.00 N ATOM 106 CA ARG A 9 -4.033 -3.673 2.664 1.00 0.00 C ATOM 107 C ARG A 9 -3.872 -3.808 1.146 1.00 0.00 C ATOM 108 O ARG A 9 -4.605 -3.223 0.367 1.00 0.00 O ATOM 109 CB ARG A 9 -5.473 -4.019 3.181 1.00 0.00 C ATOM 110 CG ARG A 9 -6.444 -2.859 2.959 1.00 0.00 C ATOM 111 CD ARG A 9 -7.816 -3.199 3.565 1.00 0.00 C ATOM 112 NE ARG A 9 -8.615 -1.934 3.578 1.00 0.00 N ATOM 113 CZ ARG A 9 -9.062 -1.382 2.483 1.00 0.00 C ATOM 114 NH1 ARG A 9 -8.839 -1.939 1.327 1.00 0.00 N ATOM 115 NH2 ARG A 9 -9.718 -0.263 2.588 1.00 0.00 N ATOM 0 H ARG A 9 -4.397 -1.604 2.481 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.360 -4.373 3.160 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.842 -4.906 2.666 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.431 -4.261 4.243 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.050 -1.951 3.416 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.548 -2.659 1.892 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.318 -3.966 2.976 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.704 -3.595 4.574 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.817 -1.488 4.473 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.313 -2.811 1.274 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -9.191 -1.503 0.475 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.869 0.156 3.506 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.081 0.196 1.752 1.00 0.00 H new ATOM 129 N LYS A 10 -2.875 -4.593 0.812 1.00 0.00 N ATOM 130 CA LYS A 10 -2.489 -4.901 -0.608 1.00 0.00 C ATOM 131 C LYS A 10 -3.740 -5.479 -1.257 1.00 0.00 C ATOM 132 O LYS A 10 -4.054 -5.243 -2.407 1.00 0.00 O ATOM 133 CB LYS A 10 -1.375 -5.986 -0.688 1.00 0.00 C ATOM 134 CG LYS A 10 -0.081 -5.661 0.115 1.00 0.00 C ATOM 135 CD LYS A 10 -0.239 -5.592 1.670 1.00 0.00 C ATOM 136 CE LYS A 10 -0.751 -6.911 2.314 1.00 0.00 C ATOM 137 NZ LYS A 10 -2.121 -7.285 1.860 1.00 0.00 N ATOM 0 H LYS A 10 -2.283 -5.057 1.501 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.114 -3.999 -1.091 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.782 -6.930 -0.326 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.108 -6.134 -1.734 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.669 -6.416 -0.121 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.309 -4.705 -0.234 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.724 -5.334 2.111 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.930 -4.786 1.919 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.061 -7.719 2.073 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.750 -6.804 3.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.497 -8.035 2.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.743 -6.453 1.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.080 -7.628 0.879 1.00 0.00 H new ATOM 151 N THR A 11 -4.379 -6.239 -0.406 1.00 0.00 N ATOM 152 CA THR A 11 -5.649 -6.966 -0.683 1.00 0.00 C ATOM 153 C THR A 11 -6.589 -6.191 -1.612 1.00 0.00 C ATOM 154 O THR A 11 -7.230 -6.767 -2.470 1.00 0.00 O ATOM 155 CB THR A 11 -6.330 -7.210 0.667 1.00 0.00 C ATOM 156 OG1 THR A 11 -5.396 -7.970 1.423 1.00 0.00 O ATOM 157 CG2 THR A 11 -7.560 -8.128 0.537 1.00 0.00 C ATOM 0 H THR A 11 -4.038 -6.392 0.543 1.00 0.00 H new ATOM 0 HA THR A 11 -5.419 -7.899 -1.198 1.00 0.00 H new ATOM 0 HB THR A 11 -6.629 -6.253 1.095 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.771 -8.162 2.308 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.011 -8.273 1.519 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.288 -7.669 -0.132 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.253 -9.092 0.132 1.00 0.00 H new ATOM 165 N MET A 12 -6.627 -4.901 -1.394 1.00 0.00 N ATOM 166 CA MET A 12 -7.506 -4.013 -2.215 1.00 0.00 C ATOM 167 C MET A 12 -6.713 -2.772 -2.667 1.00 0.00 C ATOM 168 O MET A 12 -7.260 -1.936 -3.361 1.00 0.00 O ATOM 169 CB MET A 12 -8.689 -3.541 -1.364 1.00 0.00 C ATOM 170 CG MET A 12 -9.303 -4.693 -0.537 1.00 0.00 C ATOM 171 SD MET A 12 -10.760 -4.317 0.472 1.00 0.00 S ATOM 172 CE MET A 12 -12.046 -4.759 -0.722 1.00 0.00 C ATOM 0 H MET A 12 -6.083 -4.421 -0.677 1.00 0.00 H new ATOM 0 HA MET A 12 -7.860 -4.569 -3.083 1.00 0.00 H new ATOM 0 HB2 MET A 12 -8.359 -2.748 -0.692 1.00 0.00 H new ATOM 0 HB3 MET A 12 -9.454 -3.112 -2.012 1.00 0.00 H new ATOM 0 HG2 MET A 12 -9.569 -5.496 -1.225 1.00 0.00 H new ATOM 0 HG3 MET A 12 -8.528 -5.082 0.124 1.00 0.00 H new ATOM 0 HE1 MET A 12 -13.027 -4.593 -0.278 1.00 0.00 H new ATOM 0 HE2 MET A 12 -11.942 -4.141 -1.614 1.00 0.00 H new ATOM 0 HE3 MET A 12 -11.944 -5.809 -0.994 1.00 0.00 H new ATOM 182 N TYR A 13 -5.462 -2.691 -2.265 1.00 0.00 N ATOM 183 CA TYR A 13 -4.575 -1.533 -2.615 1.00 0.00 C ATOM 184 C TYR A 13 -5.310 -0.300 -2.079 1.00 0.00 C ATOM 185 O TYR A 13 -5.825 0.540 -2.791 1.00 0.00 O ATOM 186 CB TYR A 13 -4.386 -1.491 -4.149 1.00 0.00 C ATOM 187 CG TYR A 13 -3.684 -2.794 -4.554 1.00 0.00 C ATOM 188 CD1 TYR A 13 -2.340 -2.971 -4.286 1.00 0.00 C ATOM 189 CD2 TYR A 13 -4.383 -3.806 -5.181 1.00 0.00 C ATOM 190 CE1 TYR A 13 -1.706 -4.142 -4.638 1.00 0.00 C ATOM 191 CE2 TYR A 13 -3.748 -4.976 -5.534 1.00 0.00 C ATOM 192 CZ TYR A 13 -2.405 -5.152 -5.265 1.00 0.00 C ATOM 193 OH TYR A 13 -1.771 -6.324 -5.618 1.00 0.00 O ATOM 0 H TYR A 13 -5.008 -3.402 -1.692 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.576 -1.596 -2.184 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.348 -1.399 -4.653 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.790 -0.626 -4.440 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.783 -2.186 -3.797 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.434 -3.679 -5.396 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.656 -4.270 -4.422 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.304 -5.761 -6.025 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.413 -6.926 -6.049 1.00 0.00 H new ATOM 203 N ASP A 14 -5.298 -0.287 -0.773 1.00 0.00 N ATOM 204 CA ASP A 14 -5.941 0.774 0.054 1.00 0.00 C ATOM 205 C ASP A 14 -5.105 2.057 0.157 1.00 0.00 C ATOM 206 O ASP A 14 -5.390 2.918 0.964 1.00 0.00 O ATOM 207 CB ASP A 14 -6.190 0.098 1.414 1.00 0.00 C ATOM 208 CG ASP A 14 -6.830 0.997 2.491 1.00 0.00 C ATOM 209 OD1 ASP A 14 -7.677 1.802 2.135 1.00 0.00 O ATOM 210 OD2 ASP A 14 -6.427 0.817 3.628 1.00 0.00 O ATOM 0 H ASP A 14 -4.842 -1.011 -0.218 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.867 1.132 -0.396 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.834 -0.768 1.258 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.239 -0.276 1.795 1.00 0.00 H new ATOM 215 N CYS A 15 -4.099 2.145 -0.671 1.00 0.00 N ATOM 216 CA CYS A 15 -3.211 3.351 -0.664 1.00 0.00 C ATOM 217 C CYS A 15 -3.573 4.409 -1.700 1.00 0.00 C ATOM 218 O CYS A 15 -4.067 4.104 -2.767 1.00 0.00 O ATOM 219 CB CYS A 15 -1.789 2.915 -0.916 1.00 0.00 C ATOM 220 SG CYS A 15 -1.113 1.759 0.292 1.00 0.00 S ATOM 0 H CYS A 15 -3.850 1.432 -1.356 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.340 3.811 0.315 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.737 2.456 -1.903 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.154 3.800 -0.942 1.00 0.00 H new ATOM 225 N CYS A 16 -3.298 5.636 -1.328 1.00 0.00 N ATOM 226 CA CYS A 16 -3.570 6.805 -2.208 1.00 0.00 C ATOM 227 C CYS A 16 -2.598 6.669 -3.389 1.00 0.00 C ATOM 228 O CYS A 16 -2.893 7.046 -4.507 1.00 0.00 O ATOM 229 CB CYS A 16 -3.301 8.072 -1.405 1.00 0.00 C ATOM 230 SG CYS A 16 -4.215 8.258 0.144 1.00 0.00 S ATOM 0 H CYS A 16 -2.886 5.877 -0.427 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.597 6.849 -2.569 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.235 8.112 -1.179 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.525 8.931 -2.038 1.00 0.00 H new ATOM 235 N SER A 17 -1.454 6.120 -3.059 1.00 0.00 N ATOM 236 CA SER A 17 -0.364 5.884 -4.046 1.00 0.00 C ATOM 237 C SER A 17 -0.717 4.606 -4.830 1.00 0.00 C ATOM 238 O SER A 17 -0.277 4.422 -5.948 1.00 0.00 O ATOM 239 CB SER A 17 0.954 5.707 -3.275 1.00 0.00 C ATOM 240 OG SER A 17 1.945 5.544 -4.279 1.00 0.00 O ATOM 0 H SER A 17 -1.228 5.817 -2.112 1.00 0.00 H new ATOM 0 HA SER A 17 -0.254 6.717 -4.740 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.165 6.574 -2.649 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.913 4.840 -2.616 1.00 0.00 H new ATOM 0 HG SER A 17 2.300 4.631 -4.243 1.00 0.00 H new ATOM 246 N GLY A 18 -1.505 3.763 -4.201 1.00 0.00 N ATOM 247 CA GLY A 18 -1.941 2.477 -4.826 1.00 0.00 C ATOM 248 C GLY A 18 -0.864 1.385 -4.748 1.00 0.00 C ATOM 249 O GLY A 18 -1.161 0.222 -4.949 1.00 0.00 O ATOM 0 H GLY A 18 -1.870 3.919 -3.261 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.846 2.125 -4.330 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.198 2.654 -5.870 1.00 0.00 H new ATOM 253 N SER A 19 0.350 1.787 -4.460 1.00 0.00 N ATOM 254 CA SER A 19 1.483 0.821 -4.358 1.00 0.00 C ATOM 255 C SER A 19 1.655 0.359 -2.902 1.00 0.00 C ATOM 256 O SER A 19 2.637 0.671 -2.254 1.00 0.00 O ATOM 257 CB SER A 19 2.753 1.536 -4.892 1.00 0.00 C ATOM 258 OG SER A 19 2.896 2.695 -4.082 1.00 0.00 O ATOM 0 H SER A 19 0.605 2.760 -4.289 1.00 0.00 H new ATOM 0 HA SER A 19 1.294 -0.074 -4.951 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.629 0.892 -4.816 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.643 1.801 -5.943 1.00 0.00 H new ATOM 0 HG SER A 19 2.924 2.433 -3.138 1.00 0.00 H new ATOM 264 N CYS A 20 0.683 -0.382 -2.424 1.00 0.00 N ATOM 265 CA CYS A 20 0.766 -0.875 -1.018 1.00 0.00 C ATOM 266 C CYS A 20 1.782 -2.016 -0.870 1.00 0.00 C ATOM 267 O CYS A 20 1.614 -3.092 -1.411 1.00 0.00 O ATOM 268 CB CYS A 20 -0.625 -1.357 -0.553 1.00 0.00 C ATOM 269 SG CYS A 20 -0.678 -2.000 1.134 1.00 0.00 S ATOM 0 H CYS A 20 -0.151 -0.662 -2.940 1.00 0.00 H new ATOM 0 HA CYS A 20 1.103 -0.046 -0.396 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.327 -0.527 -0.633 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.971 -2.134 -1.234 1.00 0.00 H new ATOM 274 N GLY A 21 2.818 -1.709 -0.127 1.00 0.00 N ATOM 275 CA GLY A 21 3.927 -2.671 0.150 1.00 0.00 C ATOM 276 C GLY A 21 3.470 -3.887 0.969 1.00 0.00 C ATOM 277 O GLY A 21 2.407 -3.893 1.556 1.00 0.00 O ATOM 0 H GLY A 21 2.942 -0.797 0.313 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.349 -3.013 -0.795 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.723 -2.156 0.687 1.00 0.00 H new ATOM 281 N ARG A 22 4.329 -4.875 0.972 1.00 0.00 N ATOM 282 CA ARG A 22 4.082 -6.161 1.701 1.00 0.00 C ATOM 283 C ARG A 22 4.185 -5.977 3.217 1.00 0.00 C ATOM 284 O ARG A 22 3.773 -6.835 3.975 1.00 0.00 O ATOM 285 CB ARG A 22 5.114 -7.231 1.264 1.00 0.00 C ATOM 286 CG ARG A 22 5.007 -7.648 -0.233 1.00 0.00 C ATOM 287 CD ARG A 22 5.265 -6.481 -1.219 1.00 0.00 C ATOM 288 NE ARG A 22 6.583 -5.844 -0.900 1.00 0.00 N ATOM 289 CZ ARG A 22 7.727 -6.436 -1.147 1.00 0.00 C ATOM 290 NH1 ARG A 22 7.767 -7.622 -1.693 1.00 0.00 N ATOM 291 NH2 ARG A 22 8.823 -5.803 -0.829 1.00 0.00 N ATOM 0 H ARG A 22 5.223 -4.843 0.482 1.00 0.00 H new ATOM 0 HA ARG A 22 3.072 -6.485 1.451 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.118 -6.850 1.452 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.988 -8.117 1.886 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.722 -8.446 -0.432 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.014 -8.057 -0.418 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.265 -6.850 -2.245 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.465 -5.744 -1.146 1.00 0.00 H new ATOM 0 HE ARG A 22 6.591 -4.917 -0.475 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.900 -8.102 -1.934 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.665 -8.068 -1.878 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.772 -4.878 -0.403 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.730 -6.233 -1.007 1.00 0.00 H new ATOM 305 N ARG A 23 4.734 -4.856 3.610 1.00 0.00 N ATOM 306 CA ARG A 23 4.898 -4.540 5.060 1.00 0.00 C ATOM 307 C ARG A 23 3.545 -4.057 5.610 1.00 0.00 C ATOM 308 O ARG A 23 3.425 -3.718 6.772 1.00 0.00 O ATOM 309 CB ARG A 23 5.998 -3.447 5.167 1.00 0.00 C ATOM 310 CG ARG A 23 6.270 -2.971 6.620 1.00 0.00 C ATOM 311 CD ARG A 23 6.674 -4.146 7.519 1.00 0.00 C ATOM 312 NE ARG A 23 6.975 -3.597 8.878 1.00 0.00 N ATOM 313 CZ ARG A 23 7.038 -4.367 9.937 1.00 0.00 C ATOM 314 NH1 ARG A 23 6.839 -5.655 9.841 1.00 0.00 N ATOM 315 NH2 ARG A 23 7.306 -3.805 11.085 1.00 0.00 N ATOM 0 H ARG A 23 5.081 -4.136 2.977 1.00 0.00 H new ATOM 0 HA ARG A 23 5.201 -5.407 5.647 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.924 -3.834 4.742 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.704 -2.589 4.563 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.061 -2.221 6.618 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.378 -2.491 7.022 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.870 -4.880 7.573 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.546 -4.657 7.111 1.00 0.00 H new ATOM 0 HE ARG A 23 7.136 -2.595 8.983 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.632 -6.073 8.934 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.891 -6.243 10.673 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.458 -2.798 11.137 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.363 -4.373 11.930 1.00 0.00 H new ATOM 329 N GLY A 24 2.558 -4.047 4.746 1.00 0.00 N ATOM 330 CA GLY A 24 1.200 -3.598 5.155 1.00 0.00 C ATOM 331 C GLY A 24 1.197 -2.071 5.160 1.00 0.00 C ATOM 332 O GLY A 24 0.279 -1.463 5.672 1.00 0.00 O ATOM 0 H GLY A 24 2.641 -4.333 3.771 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.447 -3.980 4.465 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.951 -3.984 6.144 1.00 0.00 H new ATOM 336 N LYS A 25 2.237 -1.507 4.587 1.00 0.00 N ATOM 337 CA LYS A 25 2.368 -0.019 4.517 1.00 0.00 C ATOM 338 C LYS A 25 2.357 0.368 3.050 1.00 0.00 C ATOM 339 O LYS A 25 2.588 -0.455 2.189 1.00 0.00 O ATOM 340 CB LYS A 25 3.694 0.438 5.146 1.00 0.00 C ATOM 341 CG LYS A 25 3.784 0.026 6.637 1.00 0.00 C ATOM 342 CD LYS A 25 2.685 0.742 7.455 1.00 0.00 C ATOM 343 CE LYS A 25 2.773 0.332 8.927 1.00 0.00 C ATOM 344 NZ LYS A 25 1.709 1.034 9.699 1.00 0.00 N ATOM 0 H LYS A 25 3.007 -2.023 4.161 1.00 0.00 H new ATOM 0 HA LYS A 25 1.550 0.453 5.061 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.528 0.003 4.596 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.785 1.521 5.060 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.672 -1.054 6.731 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.767 0.280 7.034 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.798 1.822 7.363 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.702 0.489 7.057 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.656 -0.747 9.023 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.755 0.583 9.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.108 1.398 10.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.337 1.826 9.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.938 0.369 9.912 1.00 0.00 H new ATOM 358 N CYS A 26 2.088 1.622 2.818 1.00 0.00 N ATOM 359 CA CYS A 26 2.038 2.146 1.422 1.00 0.00 C ATOM 360 C CYS A 26 3.382 2.547 0.810 1.00 0.00 C ATOM 361 O CYS A 26 4.397 2.624 1.471 1.00 0.00 O ATOM 362 CB CYS A 26 1.086 3.324 1.423 1.00 0.00 C ATOM 363 SG CYS A 26 -0.617 2.928 1.861 1.00 0.00 S ATOM 0 H CYS A 26 1.898 2.314 3.543 1.00 0.00 H new ATOM 0 HA CYS A 26 1.702 1.328 0.785 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.460 4.073 2.121 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.094 3.779 0.433 1.00 0.00 H new HETATM 368 N NH2 A 27 3.407 2.809 -0.471 1.00 0.00 N TER 371 NH2 A 27