USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 200 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 Set 1.1: A 17 SER OG : rot -118:sc= 0.0421 USER MOD Set 1.2: A 25 TYR OH : rot 180:sc= 0.043 USER MOD Single : A 1 VAL N :NH3+ 159:sc= -0.108 (180deg=-0.518) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -44:sc= -0.321 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0383 USER MOD Single : A 19 SER OG : rot 125:sc= 0.649 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -11.421 3.976 -0.576 1.00 0.00 N ATOM 2 CA VAL A 1 -10.088 3.419 -0.921 1.00 0.00 C ATOM 3 C VAL A 1 -9.100 3.608 0.224 1.00 0.00 C ATOM 4 O VAL A 1 -9.473 4.041 1.314 1.00 0.00 O ATOM 5 CB VAL A 1 -9.515 4.082 -2.188 1.00 0.00 C ATOM 6 CG1 VAL A 1 -10.159 3.497 -3.435 1.00 0.00 C ATOM 7 CG2 VAL A 1 -9.708 5.591 -2.137 1.00 0.00 C ATOM 0 H1 VAL A 1 -11.956 4.162 -1.448 1.00 0.00 H new ATOM 0 H2 VAL A 1 -11.942 3.293 0.010 1.00 0.00 H new ATOM 0 H3 VAL A 1 -11.300 4.864 -0.048 1.00 0.00 H new ATOM 0 HA VAL A 1 -10.229 2.354 -1.106 1.00 0.00 H new ATOM 0 HB VAL A 1 -8.445 3.878 -2.230 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -9.742 3.978 -4.320 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -9.963 2.426 -3.477 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -11.235 3.668 -3.403 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -9.297 6.041 -3.041 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -10.772 5.820 -2.069 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -9.194 5.994 -1.265 1.00 0.00 H new ATOM 19 N ILE A 2 -7.837 3.280 -0.031 1.00 0.00 N ATOM 20 CA ILE A 2 -6.792 3.413 0.978 1.00 0.00 C ATOM 21 C ILE A 2 -5.929 4.641 0.709 1.00 0.00 C ATOM 22 O ILE A 2 -5.884 5.146 -0.413 1.00 0.00 O ATOM 23 CB ILE A 2 -5.888 2.164 1.025 1.00 0.00 C ATOM 24 CG1 ILE A 2 -6.682 0.904 0.664 1.00 0.00 C ATOM 25 CG2 ILE A 2 -5.250 2.022 2.400 1.00 0.00 C ATOM 26 CD1 ILE A 2 -7.818 0.596 1.619 1.00 0.00 C ATOM 0 H ILE A 2 -7.512 2.920 -0.928 1.00 0.00 H new ATOM 0 HA ILE A 2 -7.292 3.523 1.940 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.095 2.286 0.287 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.087 1.018 -0.341 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.001 0.053 0.639 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.615 1.136 2.417 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.647 2.904 2.614 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.030 1.924 3.155 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -8.330 -0.310 1.295 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.420 0.448 2.623 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.522 1.428 1.627 1.00 0.00 H new ATOM 38 N HIS A 3 -5.244 5.117 1.744 1.00 0.00 N ATOM 39 CA HIS A 3 -4.382 6.287 1.617 1.00 0.00 C ATOM 40 C HIS A 3 -3.063 6.074 2.353 1.00 0.00 C ATOM 41 O HIS A 3 -1.998 6.037 1.736 1.00 0.00 O ATOM 42 CB HIS A 3 -5.090 7.529 2.159 1.00 0.00 C ATOM 43 CG HIS A 3 -5.856 8.282 1.116 1.00 0.00 C ATOM 44 ND1 HIS A 3 -5.253 9.100 0.182 1.00 0.00 N ATOM 45 CD2 HIS A 3 -7.184 8.336 0.858 1.00 0.00 C ATOM 46 CE1 HIS A 3 -6.177 9.624 -0.603 1.00 0.00 C ATOM 47 NE2 HIS A 3 -7.356 9.175 -0.215 1.00 0.00 N ATOM 0 H HIS A 3 -5.269 4.711 2.679 1.00 0.00 H new ATOM 0 HA HIS A 3 -4.165 6.435 0.559 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -5.772 7.230 2.955 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -4.350 8.193 2.606 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -7.963 7.816 1.396 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -5.998 10.304 -1.423 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -8.251 9.413 -0.643 1.00 0.00 H new ATOM 56 N CYS A 4 -3.147 5.933 3.676 1.00 0.00 N ATOM 57 CA CYS A 4 -1.967 5.721 4.513 1.00 0.00 C ATOM 58 C CYS A 4 -0.996 6.895 4.406 1.00 0.00 C ATOM 59 O CYS A 4 -1.044 7.824 5.213 1.00 0.00 O ATOM 60 CB CYS A 4 -1.266 4.415 4.130 1.00 0.00 C ATOM 61 SG CYS A 4 -2.393 2.995 3.944 1.00 0.00 S ATOM 0 H CYS A 4 -4.026 5.962 4.193 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.300 5.651 5.549 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.729 4.564 3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.522 4.178 4.890 1.00 0.00 H new ATOM 66 N ASP A 5 -0.117 6.850 3.409 1.00 0.00 N ATOM 67 CA ASP A 5 0.861 7.913 3.204 1.00 0.00 C ATOM 68 C ASP A 5 0.201 9.153 2.612 1.00 0.00 C ATOM 69 O ASP A 5 0.844 10.191 2.452 1.00 0.00 O ATOM 70 CB ASP A 5 1.986 7.430 2.287 1.00 0.00 C ATOM 71 CG ASP A 5 3.324 8.058 2.630 1.00 0.00 C ATOM 72 OD1 ASP A 5 3.408 8.753 3.665 1.00 0.00 O ATOM 73 OD2 ASP A 5 4.289 7.854 1.864 1.00 0.00 O ATOM 0 H ASP A 5 -0.062 6.090 2.731 1.00 0.00 H new ATOM 0 HA ASP A 5 1.282 8.177 4.174 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.068 6.345 2.358 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.733 7.663 1.253 1.00 0.00 H new ATOM 78 N ALA A 6 -1.086 9.036 2.292 1.00 0.00 N ATOM 79 CA ALA A 6 -1.843 10.146 1.720 1.00 0.00 C ATOM 80 C ALA A 6 -1.194 10.661 0.438 1.00 0.00 C ATOM 81 O ALA A 6 -1.411 11.805 0.038 1.00 0.00 O ATOM 82 CB ALA A 6 -1.978 11.269 2.738 1.00 0.00 C ATOM 0 H ALA A 6 -1.627 8.181 2.420 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.837 9.780 1.463 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.544 12.091 2.300 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.499 10.899 3.621 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.987 11.622 3.023 1.00 0.00 H new ATOM 88 N ALA A 7 -0.400 9.809 -0.204 1.00 0.00 N ATOM 89 CA ALA A 7 0.278 10.178 -1.442 1.00 0.00 C ATOM 90 C ALA A 7 0.152 9.073 -2.485 1.00 0.00 C ATOM 91 O ALA A 7 0.294 9.317 -3.684 1.00 0.00 O ATOM 92 CB ALA A 7 1.743 10.487 -1.171 1.00 0.00 C ATOM 0 H ALA A 7 -0.210 8.858 0.113 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.202 11.073 -1.838 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.236 10.761 -2.104 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.816 11.315 -0.466 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.228 9.607 -0.749 1.00 0.00 H new ATOM 98 N THR A 8 -0.116 7.857 -2.021 1.00 0.00 N ATOM 99 CA THR A 8 -0.262 6.712 -2.911 1.00 0.00 C ATOM 100 C THR A 8 -1.540 5.939 -2.601 1.00 0.00 C ATOM 101 O THR A 8 -1.556 5.069 -1.730 1.00 0.00 O ATOM 102 CB THR A 8 0.944 5.758 -2.803 1.00 0.00 C ATOM 103 OG1 THR A 8 2.160 6.479 -3.032 1.00 0.00 O ATOM 104 CG2 THR A 8 0.830 4.618 -3.806 1.00 0.00 C ATOM 0 H THR A 8 -0.237 7.639 -1.032 1.00 0.00 H new ATOM 0 HA THR A 8 -0.313 7.103 -3.927 1.00 0.00 H new ATOM 0 HB THR A 8 0.953 5.336 -1.798 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.922 5.867 -2.960 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.693 3.960 -3.709 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.081 4.052 -3.612 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.796 5.025 -4.817 1.00 0.00 H new ATOM 112 N ILE A 9 -2.609 6.263 -3.321 1.00 0.00 N ATOM 113 CA ILE A 9 -3.891 5.598 -3.125 1.00 0.00 C ATOM 114 C ILE A 9 -3.796 4.119 -3.480 1.00 0.00 C ATOM 115 O ILE A 9 -3.258 3.755 -4.526 1.00 0.00 O ATOM 116 CB ILE A 9 -5.001 6.253 -3.969 1.00 0.00 C ATOM 117 CG1 ILE A 9 -4.913 7.778 -3.872 1.00 0.00 C ATOM 118 CG2 ILE A 9 -6.368 5.765 -3.514 1.00 0.00 C ATOM 119 CD1 ILE A 9 -5.670 8.500 -4.965 1.00 0.00 C ATOM 0 H ILE A 9 -2.613 6.982 -4.045 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.146 5.701 -2.070 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.863 5.966 -5.011 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.300 8.095 -2.904 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.865 8.076 -3.910 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -7.143 6.236 -4.119 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -6.425 4.683 -3.630 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -6.517 6.026 -2.466 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.563 9.577 -4.832 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.268 8.213 -5.937 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.725 8.232 -4.915 1.00 0.00 H new ATOM 131 N CYS A 10 -4.316 3.270 -2.599 1.00 0.00 N ATOM 132 CA CYS A 10 -4.283 1.828 -2.814 1.00 0.00 C ATOM 133 C CYS A 10 -5.695 1.243 -2.851 1.00 0.00 C ATOM 134 O CYS A 10 -6.618 1.798 -2.256 1.00 0.00 O ATOM 135 CB CYS A 10 -3.467 1.151 -1.712 1.00 0.00 C ATOM 136 SG CYS A 10 -1.674 1.110 -2.032 1.00 0.00 S ATOM 0 H CYS A 10 -4.765 3.556 -1.729 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.811 1.641 -3.779 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.645 1.671 -0.771 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.826 0.130 -1.584 1.00 0.00 H new ATOM 141 N PRO A 11 -5.882 0.109 -3.555 1.00 0.00 N ATOM 142 CA PRO A 11 -7.191 -0.548 -3.664 1.00 0.00 C ATOM 143 C PRO A 11 -7.783 -0.890 -2.301 1.00 0.00 C ATOM 144 O PRO A 11 -7.062 -1.269 -1.378 1.00 0.00 O ATOM 145 CB PRO A 11 -6.889 -1.828 -4.451 1.00 0.00 C ATOM 146 CG PRO A 11 -5.634 -1.528 -5.195 1.00 0.00 C ATOM 147 CD PRO A 11 -4.839 -0.620 -4.302 1.00 0.00 C ATOM 0 HA PRO A 11 -7.928 0.097 -4.143 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.760 -2.681 -3.785 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.703 -2.076 -5.132 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.082 -2.442 -5.416 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -5.850 -1.048 -6.149 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.184 -1.182 -3.636 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.206 0.057 -4.876 1.00 0.00 H new ATOM 155 N ASP A 12 -9.100 -0.751 -2.183 1.00 0.00 N ATOM 156 CA ASP A 12 -9.798 -1.040 -0.934 1.00 0.00 C ATOM 157 C ASP A 12 -9.553 -2.477 -0.479 1.00 0.00 C ATOM 158 O ASP A 12 -9.662 -2.789 0.707 1.00 0.00 O ATOM 159 CB ASP A 12 -11.298 -0.795 -1.103 1.00 0.00 C ATOM 160 CG ASP A 12 -12.010 -0.582 0.220 1.00 0.00 C ATOM 161 OD1 ASP A 12 -11.426 -0.914 1.273 1.00 0.00 O ATOM 162 OD2 ASP A 12 -13.154 -0.081 0.202 1.00 0.00 O ATOM 0 H ASP A 12 -9.708 -0.439 -2.940 1.00 0.00 H new ATOM 0 HA ASP A 12 -9.405 -0.372 -0.168 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -11.450 0.078 -1.737 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -11.745 -1.645 -1.619 1.00 0.00 H new ATOM 167 N GLY A 13 -9.225 -3.348 -1.429 1.00 0.00 N ATOM 168 CA GLY A 13 -8.976 -4.741 -1.103 1.00 0.00 C ATOM 169 C GLY A 13 -7.511 -5.031 -0.832 1.00 0.00 C ATOM 170 O GLY A 13 -7.073 -6.178 -0.930 1.00 0.00 O ATOM 0 H GLY A 13 -9.127 -3.115 -2.417 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.564 -5.015 -0.227 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.319 -5.368 -1.925 1.00 0.00 H new ATOM 174 N THR A 14 -6.753 -3.993 -0.490 1.00 0.00 N ATOM 175 CA THR A 14 -5.328 -4.145 -0.204 1.00 0.00 C ATOM 176 C THR A 14 -4.901 -3.260 0.962 1.00 0.00 C ATOM 177 O THR A 14 -5.683 -2.451 1.461 1.00 0.00 O ATOM 178 CB THR A 14 -4.465 -3.796 -1.431 1.00 0.00 C ATOM 179 OG1 THR A 14 -4.687 -2.433 -1.813 1.00 0.00 O ATOM 180 CG2 THR A 14 -4.781 -4.713 -2.603 1.00 0.00 C ATOM 0 H THR A 14 -7.101 -3.038 -0.404 1.00 0.00 H new ATOM 0 HA THR A 14 -5.173 -5.192 0.058 1.00 0.00 H new ATOM 0 HB THR A 14 -3.419 -3.934 -1.159 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.648 -2.240 -1.793 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.157 -4.443 -3.455 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.582 -5.747 -2.320 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.831 -4.607 -2.875 1.00 0.00 H new ATOM 188 N THR A 15 -3.650 -3.417 1.389 1.00 0.00 N ATOM 189 CA THR A 15 -3.110 -2.630 2.493 1.00 0.00 C ATOM 190 C THR A 15 -1.761 -2.022 2.120 1.00 0.00 C ATOM 191 O THR A 15 -1.058 -2.539 1.252 1.00 0.00 O ATOM 192 CB THR A 15 -2.943 -3.483 3.766 1.00 0.00 C ATOM 193 OG1 THR A 15 -2.420 -2.679 4.830 1.00 0.00 O ATOM 194 CG2 THR A 15 -2.014 -4.662 3.512 1.00 0.00 C ATOM 0 H THR A 15 -2.991 -4.083 0.986 1.00 0.00 H new ATOM 0 HA THR A 15 -3.825 -1.832 2.694 1.00 0.00 H new ATOM 0 HB THR A 15 -3.923 -3.868 4.049 1.00 0.00 H new ATOM 0 HG1 THR A 15 -2.319 -3.228 5.635 1.00 0.00 H new ATOM 0 HG21 THR A 15 -1.912 -5.248 4.425 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.429 -5.289 2.723 1.00 0.00 H new ATOM 0 HG23 THR A 15 -1.035 -4.294 3.206 1.00 0.00 H new ATOM 202 N CYS A 16 -1.404 -0.924 2.778 1.00 0.00 N ATOM 203 CA CYS A 16 -0.136 -0.254 2.506 1.00 0.00 C ATOM 204 C CYS A 16 1.034 -1.049 3.073 1.00 0.00 C ATOM 205 O CYS A 16 1.110 -1.291 4.278 1.00 0.00 O ATOM 206 CB CYS A 16 -0.132 1.161 3.088 1.00 0.00 C ATOM 207 SG CYS A 16 -1.266 1.398 4.495 1.00 0.00 S ATOM 0 H CYS A 16 -1.971 -0.480 3.500 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.023 -0.190 1.424 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.881 1.407 3.408 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.397 1.866 2.300 1.00 0.00 H new ATOM 212 N SER A 17 1.946 -1.449 2.194 1.00 0.00 N ATOM 213 CA SER A 17 3.119 -2.214 2.600 1.00 0.00 C ATOM 214 C SER A 17 4.381 -1.623 1.985 1.00 0.00 C ATOM 215 O SER A 17 4.401 -1.278 0.804 1.00 0.00 O ATOM 216 CB SER A 17 2.970 -3.678 2.183 1.00 0.00 C ATOM 217 OG SER A 17 3.798 -4.520 2.967 1.00 0.00 O ATOM 0 H SER A 17 1.895 -1.256 1.194 1.00 0.00 H new ATOM 0 HA SER A 17 3.202 -2.163 3.686 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.930 -3.985 2.289 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.229 -3.787 1.130 1.00 0.00 H new ATOM 0 HG SER A 17 4.445 -4.974 2.388 1.00 0.00 H new ATOM 223 N LEU A 18 5.432 -1.505 2.788 1.00 0.00 N ATOM 224 CA LEU A 18 6.693 -0.951 2.311 1.00 0.00 C ATOM 225 C LEU A 18 7.691 -2.058 1.988 1.00 0.00 C ATOM 226 O LEU A 18 7.888 -2.982 2.777 1.00 0.00 O ATOM 227 CB LEU A 18 7.288 0.002 3.350 1.00 0.00 C ATOM 228 CG LEU A 18 7.013 1.488 3.103 1.00 0.00 C ATOM 229 CD1 LEU A 18 7.632 2.334 4.205 1.00 0.00 C ATOM 230 CD2 LEU A 18 7.544 1.913 1.740 1.00 0.00 C ATOM 0 H LEU A 18 5.436 -1.784 3.769 1.00 0.00 H new ATOM 0 HA LEU A 18 6.488 -0.395 1.396 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.897 -0.266 4.331 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.367 -0.151 3.385 1.00 0.00 H new ATOM 0 HG LEU A 18 5.934 1.644 3.113 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.427 3.387 4.014 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.204 2.050 5.166 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.710 2.172 4.226 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.339 2.972 1.584 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.620 1.742 1.699 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.054 1.330 0.961 1.00 0.00 H new ATOM 242 N SER A 19 8.316 -1.952 0.821 1.00 0.00 N ATOM 243 CA SER A 19 9.298 -2.937 0.381 1.00 0.00 C ATOM 244 C SER A 19 10.637 -2.722 1.088 1.00 0.00 C ATOM 245 O SER A 19 10.876 -1.658 1.659 1.00 0.00 O ATOM 246 CB SER A 19 9.483 -2.844 -1.136 1.00 0.00 C ATOM 247 OG SER A 19 10.453 -1.867 -1.471 1.00 0.00 O ATOM 0 H SER A 19 8.160 -1.191 0.160 1.00 0.00 H new ATOM 0 HA SER A 19 8.932 -3.931 0.638 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.788 -3.814 -1.529 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.532 -2.594 -1.607 1.00 0.00 H new ATOM 0 HG SER A 19 11.146 -2.273 -2.032 1.00 0.00 H new ATOM 253 N PRO A 20 11.534 -3.731 1.067 1.00 0.00 N ATOM 254 CA PRO A 20 12.851 -3.634 1.715 1.00 0.00 C ATOM 255 C PRO A 20 13.697 -2.487 1.162 1.00 0.00 C ATOM 256 O PRO A 20 14.778 -2.201 1.677 1.00 0.00 O ATOM 257 CB PRO A 20 13.513 -4.981 1.398 1.00 0.00 C ATOM 258 CG PRO A 20 12.384 -5.899 1.083 1.00 0.00 C ATOM 259 CD PRO A 20 11.341 -5.045 0.423 1.00 0.00 C ATOM 0 HA PRO A 20 12.756 -3.429 2.781 1.00 0.00 H new ATOM 0 HB2 PRO A 20 14.199 -4.895 0.555 1.00 0.00 H new ATOM 0 HB3 PRO A 20 14.093 -5.345 2.246 1.00 0.00 H new ATOM 0 HG2 PRO A 20 12.706 -6.704 0.423 1.00 0.00 H new ATOM 0 HG3 PRO A 20 11.994 -6.365 1.988 1.00 0.00 H new ATOM 0 HD2 PRO A 20 11.487 -4.991 -0.656 1.00 0.00 H new ATOM 0 HD3 PRO A 20 10.336 -5.433 0.590 1.00 0.00 H new ATOM 267 N TYR A 21 13.203 -1.836 0.111 1.00 0.00 N ATOM 268 CA TYR A 21 13.922 -0.726 -0.509 1.00 0.00 C ATOM 269 C TYR A 21 13.129 0.574 -0.396 1.00 0.00 C ATOM 270 O TYR A 21 13.360 1.521 -1.148 1.00 0.00 O ATOM 271 CB TYR A 21 14.220 -1.030 -1.982 1.00 0.00 C ATOM 272 CG TYR A 21 13.937 -2.462 -2.384 1.00 0.00 C ATOM 273 CD1 TYR A 21 14.727 -3.507 -1.916 1.00 0.00 C ATOM 274 CD2 TYR A 21 12.880 -2.769 -3.231 1.00 0.00 C ATOM 275 CE1 TYR A 21 14.469 -4.814 -2.280 1.00 0.00 C ATOM 276 CE2 TYR A 21 12.616 -4.074 -3.599 1.00 0.00 C ATOM 277 CZ TYR A 21 13.413 -5.093 -3.121 1.00 0.00 C ATOM 278 OH TYR A 21 13.153 -6.394 -3.486 1.00 0.00 O ATOM 0 H TYR A 21 12.309 -2.058 -0.328 1.00 0.00 H new ATOM 0 HA TYR A 21 14.865 -0.603 0.024 1.00 0.00 H new ATOM 0 HB2 TYR A 21 13.626 -0.364 -2.607 1.00 0.00 H new ATOM 0 HB3 TYR A 21 15.268 -0.807 -2.184 1.00 0.00 H new ATOM 0 HD1 TYR A 21 15.556 -3.293 -1.257 1.00 0.00 H new ATOM 0 HD2 TYR A 21 12.254 -1.974 -3.608 1.00 0.00 H new ATOM 0 HE1 TYR A 21 15.092 -5.614 -1.907 1.00 0.00 H new ATOM 0 HE2 TYR A 21 11.789 -4.295 -4.258 1.00 0.00 H new ATOM 0 HH TYR A 21 12.375 -6.417 -4.081 1.00 0.00 H new ATOM 288 N GLY A 22 12.198 0.613 0.554 1.00 0.00 N ATOM 289 CA GLY A 22 11.388 1.801 0.756 1.00 0.00 C ATOM 290 C GLY A 22 10.477 2.104 -0.418 1.00 0.00 C ATOM 291 O GLY A 22 10.407 3.244 -0.878 1.00 0.00 O ATOM 0 H GLY A 22 11.990 -0.159 1.188 1.00 0.00 H new ATOM 0 HA2 GLY A 22 10.784 1.674 1.654 1.00 0.00 H new ATOM 0 HA3 GLY A 22 12.043 2.655 0.931 1.00 0.00 H new ATOM 295 N VAL A 23 9.772 1.085 -0.899 1.00 0.00 N ATOM 296 CA VAL A 23 8.855 1.254 -2.021 1.00 0.00 C ATOM 297 C VAL A 23 7.423 0.943 -1.600 1.00 0.00 C ATOM 298 O VAL A 23 7.112 -0.182 -1.208 1.00 0.00 O ATOM 299 CB VAL A 23 9.244 0.353 -3.210 1.00 0.00 C ATOM 300 CG1 VAL A 23 8.311 0.584 -4.390 1.00 0.00 C ATOM 301 CG2 VAL A 23 10.691 0.599 -3.611 1.00 0.00 C ATOM 0 H VAL A 23 9.818 0.135 -0.530 1.00 0.00 H new ATOM 0 HA VAL A 23 8.922 2.295 -2.336 1.00 0.00 H new ATOM 0 HB VAL A 23 9.145 -0.687 -2.900 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.604 -0.062 -5.217 1.00 0.00 H new ATOM 0 HG12 VAL A 23 7.287 0.354 -4.095 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.373 1.626 -4.704 1.00 0.00 H new ATOM 0 HG21 VAL A 23 10.950 -0.045 -4.452 1.00 0.00 H new ATOM 0 HG22 VAL A 23 10.816 1.642 -3.901 1.00 0.00 H new ATOM 0 HG23 VAL A 23 11.345 0.376 -2.768 1.00 0.00 H new ATOM 311 N TRP A 24 6.559 1.950 -1.674 1.00 0.00 N ATOM 312 CA TRP A 24 5.160 1.790 -1.292 1.00 0.00 C ATOM 313 C TRP A 24 4.402 0.939 -2.306 1.00 0.00 C ATOM 314 O TRP A 24 4.373 1.249 -3.497 1.00 0.00 O ATOM 315 CB TRP A 24 4.485 3.156 -1.155 1.00 0.00 C ATOM 316 CG TRP A 24 4.876 3.889 0.091 1.00 0.00 C ATOM 317 CD1 TRP A 24 5.718 4.960 0.182 1.00 0.00 C ATOM 318 CD2 TRP A 24 4.442 3.605 1.427 1.00 0.00 C ATOM 319 NE1 TRP A 24 5.834 5.359 1.491 1.00 0.00 N ATOM 320 CE2 TRP A 24 5.060 4.542 2.275 1.00 0.00 C ATOM 321 CE3 TRP A 24 3.591 2.648 1.987 1.00 0.00 C ATOM 322 CZ2 TRP A 24 4.854 4.551 3.652 1.00 0.00 C ATOM 323 CZ3 TRP A 24 3.387 2.658 3.355 1.00 0.00 C ATOM 324 CH2 TRP A 24 4.016 3.604 4.173 1.00 0.00 C ATOM 0 H TRP A 24 6.803 2.887 -1.995 1.00 0.00 H new ATOM 0 HA TRP A 24 5.136 1.279 -0.330 1.00 0.00 H new ATOM 0 HB2 TRP A 24 4.738 3.767 -2.022 1.00 0.00 H new ATOM 0 HB3 TRP A 24 3.403 3.021 -1.164 1.00 0.00 H new ATOM 0 HD1 TRP A 24 6.220 5.425 -0.654 1.00 0.00 H new ATOM 0 HE1 TRP A 24 6.403 6.136 1.826 1.00 0.00 H new ATOM 0 HE3 TRP A 24 3.102 1.914 1.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 5.338 5.279 4.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 2.732 1.924 3.799 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.836 3.586 5.238 1.00 0.00 H new ATOM 335 N TYR A 25 3.779 -0.130 -1.818 1.00 0.00 N ATOM 336 CA TYR A 25 3.006 -1.027 -2.669 1.00 0.00 C ATOM 337 C TYR A 25 1.830 -1.613 -1.893 1.00 0.00 C ATOM 338 O TYR A 25 1.920 -1.832 -0.684 1.00 0.00 O ATOM 339 CB TYR A 25 3.894 -2.147 -3.224 1.00 0.00 C ATOM 340 CG TYR A 25 4.370 -3.136 -2.181 1.00 0.00 C ATOM 341 CD1 TYR A 25 5.553 -2.926 -1.484 1.00 0.00 C ATOM 342 CD2 TYR A 25 3.638 -4.283 -1.897 1.00 0.00 C ATOM 343 CE1 TYR A 25 5.992 -3.828 -0.534 1.00 0.00 C ATOM 344 CE2 TYR A 25 4.070 -5.190 -0.948 1.00 0.00 C ATOM 345 CZ TYR A 25 5.248 -4.958 -0.270 1.00 0.00 C ATOM 346 OH TYR A 25 5.682 -5.858 0.676 1.00 0.00 O ATOM 0 H TYR A 25 3.795 -0.396 -0.833 1.00 0.00 H new ATOM 0 HA TYR A 25 2.616 -0.452 -3.509 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.342 -2.686 -3.994 1.00 0.00 H new ATOM 0 HB3 TYR A 25 4.762 -1.701 -3.708 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.140 -2.043 -1.688 1.00 0.00 H new ATOM 0 HD2 TYR A 25 2.716 -4.469 -2.427 1.00 0.00 H new ATOM 0 HE1 TYR A 25 6.914 -3.649 -0.001 1.00 0.00 H new ATOM 0 HE2 TYR A 25 3.488 -6.075 -0.739 1.00 0.00 H new ATOM 0 HH TYR A 25 5.043 -6.598 0.741 1.00 0.00 H new ATOM 356 N CYS A 26 0.726 -1.857 -2.591 1.00 0.00 N ATOM 357 CA CYS A 26 -0.468 -2.408 -1.961 1.00 0.00 C ATOM 358 C CYS A 26 -0.470 -3.933 -2.017 1.00 0.00 C ATOM 359 O CYS A 26 -0.372 -4.527 -3.091 1.00 0.00 O ATOM 360 CB CYS A 26 -1.726 -1.861 -2.638 1.00 0.00 C ATOM 361 SG CYS A 26 -1.475 -0.276 -3.501 1.00 0.00 S ATOM 0 H CYS A 26 0.633 -1.682 -3.592 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.462 -2.105 -0.914 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.091 -2.598 -3.353 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.505 -1.734 -1.886 1.00 0.00 H new ATOM 366 N SER A 27 -0.591 -4.557 -0.849 1.00 0.00 N ATOM 367 CA SER A 27 -0.617 -6.011 -0.753 1.00 0.00 C ATOM 368 C SER A 27 -2.022 -6.497 -0.401 1.00 0.00 C ATOM 369 O SER A 27 -2.621 -6.025 0.566 1.00 0.00 O ATOM 370 CB SER A 27 0.382 -6.493 0.301 1.00 0.00 C ATOM 371 OG SER A 27 0.137 -7.842 0.659 1.00 0.00 O ATOM 0 H SER A 27 -0.673 -4.075 0.046 1.00 0.00 H new ATOM 0 HA SER A 27 -0.335 -6.425 -1.721 1.00 0.00 H new ATOM 0 HB2 SER A 27 1.397 -6.395 -0.084 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.314 -5.861 1.186 1.00 0.00 H new ATOM 0 HG SER A 27 0.790 -8.125 1.333 1.00 0.00 H new ATOM 377 N PRO A 28 -2.573 -7.443 -1.185 1.00 0.00 N ATOM 378 CA PRO A 28 -3.915 -7.976 -0.943 1.00 0.00 C ATOM 379 C PRO A 28 -3.950 -8.957 0.223 1.00 0.00 C ATOM 380 O PRO A 28 -3.189 -9.924 0.256 1.00 0.00 O ATOM 381 CB PRO A 28 -4.249 -8.690 -2.253 1.00 0.00 C ATOM 382 CG PRO A 28 -2.929 -9.110 -2.800 1.00 0.00 C ATOM 383 CD PRO A 28 -1.938 -8.062 -2.367 1.00 0.00 C ATOM 0 HA PRO A 28 -4.623 -7.193 -0.673 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -4.898 -9.549 -2.082 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.771 -8.028 -2.943 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -2.646 -10.092 -2.421 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -2.965 -9.185 -3.887 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.973 -8.503 -2.118 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.760 -7.330 -3.155 1.00 0.00 H new ATOM 391 N PHE A 29 -4.841 -8.703 1.177 1.00 0.00 N ATOM 392 CA PHE A 29 -4.977 -9.566 2.344 1.00 0.00 C ATOM 393 C PHE A 29 -6.176 -10.497 2.193 1.00 0.00 C ATOM 394 O PHE A 29 -6.302 -11.486 2.916 1.00 0.00 O ATOM 395 CB PHE A 29 -5.119 -8.728 3.618 1.00 0.00 C ATOM 396 CG PHE A 29 -5.957 -7.488 3.453 1.00 0.00 C ATOM 397 CD1 PHE A 29 -7.259 -7.566 2.981 1.00 0.00 C ATOM 398 CD2 PHE A 29 -5.441 -6.243 3.778 1.00 0.00 C ATOM 399 CE1 PHE A 29 -8.028 -6.427 2.835 1.00 0.00 C ATOM 400 CE2 PHE A 29 -6.206 -5.101 3.634 1.00 0.00 C ATOM 401 CZ PHE A 29 -7.500 -5.193 3.162 1.00 0.00 C ATOM 0 H PHE A 29 -5.479 -7.907 1.164 1.00 0.00 H new ATOM 0 HA PHE A 29 -4.075 -10.173 2.422 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.558 -9.348 4.400 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.126 -8.438 3.961 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.677 -8.528 2.725 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.429 -6.165 4.148 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -9.040 -6.502 2.466 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -5.792 -4.137 3.891 1.00 0.00 H new ATOM 0 HZ PHE A 29 -8.099 -4.301 3.049 1.00 0.00 H new ATOM 411 N SER A 30 -7.055 -10.171 1.251 1.00 0.00 N ATOM 412 CA SER A 30 -8.247 -10.973 1.002 1.00 0.00 C ATOM 413 C SER A 30 -7.983 -12.024 -0.071 1.00 0.00 C ATOM 414 O SER A 30 -8.813 -12.948 -0.211 1.00 0.00 O ATOM 415 CB SER A 30 -9.411 -10.076 0.577 1.00 0.00 C ATOM 416 OG SER A 30 -9.365 -9.807 -0.814 1.00 0.00 O ATOM 417 OXT SER A 30 -6.950 -11.914 -0.763 1.00 0.00 O ATOM 0 H SER A 30 -6.964 -9.355 0.646 1.00 0.00 H new ATOM 0 HA SER A 30 -8.509 -11.484 1.928 1.00 0.00 H new ATOM 0 HB2 SER A 30 -10.356 -10.558 0.826 1.00 0.00 H new ATOM 0 HB3 SER A 30 -9.375 -9.139 1.133 1.00 0.00 H new ATOM 0 HG SER A 30 -10.120 -9.233 -1.061 1.00 0.00 H new TER 423 SER A 30