USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 199 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 1 VAL N :NH3+ 156:sc= -1.17 (180deg=-2.55!) USER MOD Single : A 3 HIS :FLIP no HE2:sc= -6.76! C(o=-8.2!,f=-6.8!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00665 USER MOD Single : A 14 THR OG1 : rot -115:sc= -1.91! USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -110:sc= -2.24! USER MOD Single : A 19 SER OG : rot 128:sc= 0.883! USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.351 USER MOD Single : A 27 SER OG : rot 180:sc= -0.672 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.134 6.176 2.532 1.00 0.00 N ATOM 2 CA VAL A 1 7.950 5.270 2.514 1.00 0.00 C ATOM 3 C VAL A 1 7.364 5.188 1.101 1.00 0.00 C ATOM 4 O VAL A 1 6.909 6.170 0.550 1.00 0.00 O ATOM 5 CB VAL A 1 6.948 5.910 3.472 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.404 5.684 4.913 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.863 7.412 3.193 1.00 0.00 C ATOM 0 H1 VAL A 1 9.273 6.546 3.494 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.980 5.647 2.238 1.00 0.00 H new ATOM 0 H3 VAL A 1 8.975 6.968 1.876 1.00 0.00 H new ATOM 0 HA VAL A 1 8.206 4.253 2.810 1.00 0.00 H new ATOM 0 HB VAL A 1 5.967 5.458 3.327 1.00 0.00 H new ATOM 0 HG11 VAL A 1 6.689 6.141 5.597 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.464 4.614 5.112 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.385 6.136 5.059 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.148 7.869 3.877 1.00 0.00 H new ATOM 0 HG22 VAL A 1 7.844 7.865 3.338 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.537 7.573 2.166 1.00 0.00 H new ATOM 19 N ILE A 2 7.369 4.022 0.513 1.00 0.00 N ATOM 20 CA ILE A 2 6.809 3.878 -0.862 1.00 0.00 C ATOM 21 C ILE A 2 5.482 4.634 -0.975 1.00 0.00 C ATOM 22 O ILE A 2 4.779 4.819 -0.002 1.00 0.00 O ATOM 23 CB ILE A 2 6.585 2.375 -1.039 1.00 0.00 C ATOM 24 CG1 ILE A 2 7.936 1.655 -1.043 1.00 0.00 C ATOM 25 CG2 ILE A 2 5.865 2.115 -2.364 1.00 0.00 C ATOM 26 CD1 ILE A 2 8.832 2.259 -2.125 1.00 0.00 C ATOM 0 H ILE A 2 7.736 3.164 0.925 1.00 0.00 H new ATOM 0 HA ILE A 2 7.473 4.286 -1.624 1.00 0.00 H new ATOM 0 HB ILE A 2 5.975 2.001 -0.217 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.413 1.748 -0.067 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.792 0.590 -1.227 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.707 1.044 -2.488 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.902 2.626 -2.361 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.473 2.490 -3.188 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.794 1.747 -2.128 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.356 2.143 -3.099 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.986 3.319 -1.920 1.00 0.00 H new ATOM 38 N HIS A 3 5.134 5.073 -2.153 1.00 0.00 N ATOM 39 CA HIS A 3 3.853 5.817 -2.320 1.00 0.00 C ATOM 40 C HIS A 3 2.942 5.091 -3.311 1.00 0.00 C ATOM 41 O HIS A 3 1.884 4.616 -2.954 1.00 0.00 O ATOM 42 CB HIS A 3 4.257 7.186 -2.865 1.00 0.00 C ATOM 43 CG HIS A 3 4.246 8.189 -1.744 1.00 0.00 C ATOM 44 ND1 HIS A 3 5.259 8.758 -1.016 1.00 0.00 N flip ATOM 45 CD2 HIS A 3 3.070 8.717 -1.237 1.00 0.00 C flip ATOM 46 CE1 HIS A 3 4.726 9.625 -0.069 1.00 0.00 C flip ATOM 47 NE2 HIS A 3 3.402 9.564 -0.244 1.00 0.00 N flip ATOM 0 H HIS A 3 5.680 4.949 -3.006 1.00 0.00 H new ATOM 0 HA HIS A 3 3.300 5.898 -1.384 1.00 0.00 H new ATOM 0 HB2 HIS A 3 5.250 7.134 -3.312 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.569 7.495 -3.652 1.00 0.00 H new ATOM 0 HD1 HIS A 3 6.253 8.573 -1.149 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.070 8.491 -1.576 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.266 10.220 0.653 1.00 0.00 H new ATOM 55 N CYS A 4 3.348 5.001 -4.551 1.00 0.00 N ATOM 56 CA CYS A 4 2.508 4.299 -5.571 1.00 0.00 C ATOM 57 C CYS A 4 1.133 4.978 -5.692 1.00 0.00 C ATOM 58 O CYS A 4 0.844 5.640 -6.669 1.00 0.00 O ATOM 59 CB CYS A 4 2.372 2.862 -5.045 1.00 0.00 C ATOM 60 SG CYS A 4 0.943 2.054 -5.810 1.00 0.00 S ATOM 0 H CYS A 4 4.226 5.383 -4.903 1.00 0.00 H new ATOM 0 HA CYS A 4 2.951 4.325 -6.566 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.279 2.299 -5.264 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.257 2.872 -3.961 1.00 0.00 H new ATOM 65 N ASP A 5 0.287 4.816 -4.711 1.00 0.00 N ATOM 66 CA ASP A 5 -1.062 5.452 -4.775 1.00 0.00 C ATOM 67 C ASP A 5 -0.928 6.960 -5.012 1.00 0.00 C ATOM 68 O ASP A 5 0.113 7.445 -5.412 1.00 0.00 O ATOM 69 CB ASP A 5 -1.693 5.181 -3.408 1.00 0.00 C ATOM 70 CG ASP A 5 -2.225 3.748 -3.364 1.00 0.00 C ATOM 71 OD1 ASP A 5 -2.330 3.143 -4.420 1.00 0.00 O ATOM 72 OD2 ASP A 5 -2.517 3.279 -2.276 1.00 0.00 O ATOM 0 H ASP A 5 0.471 4.271 -3.868 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.666 5.055 -5.591 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -0.955 5.330 -2.620 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.503 5.886 -3.224 1.00 0.00 H new ATOM 77 N ALA A 6 -1.971 7.706 -4.772 1.00 0.00 N ATOM 78 CA ALA A 6 -1.899 9.180 -4.989 1.00 0.00 C ATOM 79 C ALA A 6 -1.775 9.916 -3.649 1.00 0.00 C ATOM 80 O ALA A 6 -1.354 11.054 -3.594 1.00 0.00 O ATOM 81 CB ALA A 6 -3.217 9.542 -5.674 1.00 0.00 C ATOM 0 H ALA A 6 -2.869 7.360 -4.435 1.00 0.00 H new ATOM 0 HA ALA A 6 -1.032 9.464 -5.586 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.243 10.614 -5.869 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.298 9.000 -6.616 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.050 9.271 -5.026 1.00 0.00 H new ATOM 87 N ALA A 7 -2.142 9.277 -2.572 1.00 0.00 N ATOM 88 CA ALA A 7 -2.048 9.947 -1.241 1.00 0.00 C ATOM 89 C ALA A 7 -1.453 8.995 -0.201 1.00 0.00 C ATOM 90 O ALA A 7 -0.286 9.069 0.127 1.00 0.00 O ATOM 91 CB ALA A 7 -3.490 10.298 -0.875 1.00 0.00 C ATOM 0 H ALA A 7 -2.502 8.323 -2.554 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.403 10.825 -1.270 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.508 10.796 0.094 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.906 10.963 -1.632 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.085 9.386 -0.826 1.00 0.00 H new ATOM 97 N THR A 8 -2.251 8.103 0.323 1.00 0.00 N ATOM 98 CA THR A 8 -1.740 7.148 1.349 1.00 0.00 C ATOM 99 C THR A 8 -0.345 6.646 0.963 1.00 0.00 C ATOM 100 O THR A 8 -0.107 6.243 -0.158 1.00 0.00 O ATOM 101 CB THR A 8 -2.744 5.993 1.345 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.029 6.484 1.698 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.305 4.933 2.355 1.00 0.00 C ATOM 0 H THR A 8 -3.237 7.994 0.084 1.00 0.00 H new ATOM 0 HA THR A 8 -1.648 7.609 2.332 1.00 0.00 H new ATOM 0 HB THR A 8 -2.786 5.549 0.350 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.674 5.746 1.694 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.020 4.110 2.353 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.319 4.558 2.083 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.263 5.374 3.351 1.00 0.00 H new ATOM 111 N ILE A 9 0.579 6.666 1.887 1.00 0.00 N ATOM 112 CA ILE A 9 1.960 6.189 1.574 1.00 0.00 C ATOM 113 C ILE A 9 2.139 4.749 2.056 1.00 0.00 C ATOM 114 O ILE A 9 1.264 4.179 2.677 1.00 0.00 O ATOM 115 CB ILE A 9 2.904 7.122 2.344 1.00 0.00 C ATOM 116 CG1 ILE A 9 2.336 8.545 2.367 1.00 0.00 C ATOM 117 CG2 ILE A 9 4.271 7.137 1.660 1.00 0.00 C ATOM 118 CD1 ILE A 9 1.830 8.866 3.774 1.00 0.00 C ATOM 0 H ILE A 9 0.439 6.991 2.844 1.00 0.00 H new ATOM 0 HA ILE A 9 2.160 6.204 0.503 1.00 0.00 H new ATOM 0 HB ILE A 9 3.004 6.760 3.367 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.104 9.260 2.073 1.00 0.00 H new ATOM 0 HG13 ILE A 9 1.523 8.636 1.646 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.943 7.799 2.205 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.684 6.128 1.650 1.00 0.00 H new ATOM 0 HG23 ILE A 9 4.162 7.494 0.636 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.425 9.878 3.793 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.049 8.158 4.050 1.00 0.00 H new ATOM 0 HD13 ILE A 9 2.655 8.792 4.483 1.00 0.00 H new ATOM 130 N CYS A 10 3.268 4.159 1.780 1.00 0.00 N ATOM 131 CA CYS A 10 3.504 2.757 2.229 1.00 0.00 C ATOM 132 C CYS A 10 4.853 2.648 2.947 1.00 0.00 C ATOM 133 O CYS A 10 5.855 3.137 2.464 1.00 0.00 O ATOM 134 CB CYS A 10 3.514 1.923 0.945 1.00 0.00 C ATOM 135 SG CYS A 10 1.849 1.290 0.618 1.00 0.00 S ATOM 0 H CYS A 10 4.037 4.585 1.264 1.00 0.00 H new ATOM 0 HA CYS A 10 2.742 2.418 2.931 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.854 2.532 0.107 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.216 1.095 1.043 1.00 0.00 H new ATOM 140 N PRO A 11 4.830 1.999 4.081 1.00 0.00 N ATOM 141 CA PRO A 11 6.063 1.815 4.871 1.00 0.00 C ATOM 142 C PRO A 11 6.916 0.702 4.259 1.00 0.00 C ATOM 143 O PRO A 11 6.412 -0.183 3.598 1.00 0.00 O ATOM 144 CB PRO A 11 5.555 1.413 6.248 1.00 0.00 C ATOM 145 CG PRO A 11 4.202 0.805 6.009 1.00 0.00 C ATOM 146 CD PRO A 11 3.662 1.388 4.720 1.00 0.00 C ATOM 0 HA PRO A 11 6.691 2.705 4.902 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.229 0.700 6.723 1.00 0.00 H new ATOM 0 HB3 PRO A 11 5.487 2.276 6.910 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.277 -0.280 5.937 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.531 1.024 6.840 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.221 0.617 4.089 1.00 0.00 H new ATOM 0 HD3 PRO A 11 2.883 2.126 4.913 1.00 0.00 H new ATOM 154 N ASP A 12 8.204 0.734 4.476 1.00 0.00 N ATOM 155 CA ASP A 12 9.077 -0.324 3.902 1.00 0.00 C ATOM 156 C ASP A 12 8.763 -0.518 2.419 1.00 0.00 C ATOM 157 O ASP A 12 7.899 0.134 1.868 1.00 0.00 O ATOM 158 CB ASP A 12 8.731 -1.575 4.691 1.00 0.00 C ATOM 159 CG ASP A 12 9.588 -1.634 5.958 1.00 0.00 C ATOM 160 OD1 ASP A 12 10.046 -0.589 6.388 1.00 0.00 O ATOM 161 OD2 ASP A 12 9.769 -2.724 6.477 1.00 0.00 O ATOM 0 H ASP A 12 8.686 1.446 5.025 1.00 0.00 H new ATOM 0 HA ASP A 12 10.136 -0.076 3.969 1.00 0.00 H new ATOM 0 HB2 ASP A 12 7.673 -1.570 4.955 1.00 0.00 H new ATOM 0 HB3 ASP A 12 8.904 -2.462 4.081 1.00 0.00 H new ATOM 166 N GLY A 13 9.457 -1.403 1.767 1.00 0.00 N ATOM 167 CA GLY A 13 9.185 -1.634 0.323 1.00 0.00 C ATOM 168 C GLY A 13 7.708 -1.976 0.144 1.00 0.00 C ATOM 169 O GLY A 13 6.958 -1.240 -0.467 1.00 0.00 O ATOM 0 H GLY A 13 10.199 -1.976 2.169 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.438 -0.745 -0.255 1.00 0.00 H new ATOM 0 HA3 GLY A 13 9.808 -2.446 -0.052 1.00 0.00 H new ATOM 173 N THR A 14 7.282 -3.082 0.695 1.00 0.00 N ATOM 174 CA THR A 14 5.844 -3.484 0.581 1.00 0.00 C ATOM 175 C THR A 14 5.332 -3.288 -0.849 1.00 0.00 C ATOM 176 O THR A 14 6.057 -2.884 -1.736 1.00 0.00 O ATOM 177 CB THR A 14 5.094 -2.563 1.549 1.00 0.00 C ATOM 178 OG1 THR A 14 5.760 -1.312 1.631 1.00 0.00 O ATOM 179 CG2 THR A 14 5.049 -3.209 2.935 1.00 0.00 C ATOM 0 H THR A 14 7.869 -3.729 1.222 1.00 0.00 H new ATOM 0 HA THR A 14 5.700 -4.538 0.820 1.00 0.00 H new ATOM 0 HB THR A 14 4.078 -2.408 1.186 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.105 -1.184 2.539 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.516 -2.554 3.624 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.534 -4.168 2.873 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.065 -3.366 3.297 1.00 0.00 H new ATOM 187 N THR A 15 4.086 -3.588 -1.078 1.00 0.00 N ATOM 188 CA THR A 15 3.515 -3.429 -2.443 1.00 0.00 C ATOM 189 C THR A 15 2.127 -2.785 -2.364 1.00 0.00 C ATOM 190 O THR A 15 1.448 -2.873 -1.361 1.00 0.00 O ATOM 191 CB THR A 15 3.413 -4.851 -2.988 1.00 0.00 C ATOM 192 OG1 THR A 15 2.893 -4.817 -4.310 1.00 0.00 O ATOM 193 CG2 THR A 15 2.487 -5.675 -2.094 1.00 0.00 C ATOM 0 H THR A 15 3.435 -3.938 -0.375 1.00 0.00 H new ATOM 0 HA THR A 15 4.126 -2.787 -3.078 1.00 0.00 H new ATOM 0 HB THR A 15 4.403 -5.307 -3.001 1.00 0.00 H new ATOM 0 HG1 THR A 15 2.829 -5.730 -4.660 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.414 -6.690 -2.483 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.889 -5.703 -1.081 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.496 -5.220 -2.079 1.00 0.00 H new ATOM 201 N CYS A 16 1.701 -2.141 -3.416 1.00 0.00 N ATOM 202 CA CYS A 16 0.356 -1.496 -3.401 1.00 0.00 C ATOM 203 C CYS A 16 -0.741 -2.561 -3.404 1.00 0.00 C ATOM 204 O CYS A 16 -0.760 -3.444 -4.239 1.00 0.00 O ATOM 205 CB CYS A 16 0.296 -0.676 -4.686 1.00 0.00 C ATOM 206 SG CYS A 16 0.063 1.071 -4.281 1.00 0.00 S ATOM 0 H CYS A 16 2.225 -2.033 -4.285 1.00 0.00 H new ATOM 0 HA CYS A 16 0.206 -0.882 -2.513 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.215 -0.808 -5.257 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.523 -1.026 -5.315 1.00 0.00 H new ATOM 211 N SER A 17 -1.660 -2.481 -2.486 1.00 0.00 N ATOM 212 CA SER A 17 -2.759 -3.485 -2.448 1.00 0.00 C ATOM 213 C SER A 17 -4.073 -2.814 -2.048 1.00 0.00 C ATOM 214 O SER A 17 -4.164 -2.165 -1.027 1.00 0.00 O ATOM 215 CB SER A 17 -2.333 -4.499 -1.390 1.00 0.00 C ATOM 216 OG SER A 17 -0.982 -4.877 -1.618 1.00 0.00 O ATOM 0 H SER A 17 -1.699 -1.765 -1.760 1.00 0.00 H new ATOM 0 HA SER A 17 -2.924 -3.954 -3.418 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.439 -4.069 -0.394 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.979 -5.376 -1.429 1.00 0.00 H new ATOM 0 HG SER A 17 -0.950 -5.805 -1.932 1.00 0.00 H new ATOM 222 N LEU A 18 -5.092 -2.962 -2.847 1.00 0.00 N ATOM 223 CA LEU A 18 -6.397 -2.330 -2.509 1.00 0.00 C ATOM 224 C LEU A 18 -7.355 -3.373 -1.933 1.00 0.00 C ATOM 225 O LEU A 18 -7.442 -4.485 -2.417 1.00 0.00 O ATOM 226 CB LEU A 18 -6.930 -1.784 -3.833 1.00 0.00 C ATOM 227 CG LEU A 18 -7.512 -0.383 -3.616 1.00 0.00 C ATOM 228 CD1 LEU A 18 -8.403 -0.012 -4.801 1.00 0.00 C ATOM 229 CD2 LEU A 18 -8.346 -0.362 -2.330 1.00 0.00 C ATOM 0 H LEU A 18 -5.078 -3.492 -3.718 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.294 -1.546 -1.759 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.128 -1.745 -4.571 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.697 -2.450 -4.230 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.696 0.335 -3.531 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.817 0.984 -4.647 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.813 -0.022 -5.717 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.216 -0.734 -4.885 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.758 0.636 -2.180 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.160 -1.082 -2.413 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.714 -0.625 -1.482 1.00 0.00 H new ATOM 241 N SER A 19 -8.070 -3.026 -0.901 1.00 0.00 N ATOM 242 CA SER A 19 -9.017 -3.994 -0.288 1.00 0.00 C ATOM 243 C SER A 19 -10.304 -4.073 -1.108 1.00 0.00 C ATOM 244 O SER A 19 -10.554 -3.244 -1.963 1.00 0.00 O ATOM 245 CB SER A 19 -9.304 -3.430 1.099 1.00 0.00 C ATOM 246 OG SER A 19 -10.506 -2.672 1.061 1.00 0.00 O ATOM 0 H SER A 19 -8.038 -2.109 -0.454 1.00 0.00 H new ATOM 0 HA SER A 19 -8.607 -5.003 -0.247 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.395 -4.241 1.822 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.475 -2.802 1.427 1.00 0.00 H new ATOM 0 HG SER A 19 -11.108 -2.978 1.771 1.00 0.00 H new ATOM 252 N PRO A 20 -11.085 -5.073 -0.811 1.00 0.00 N ATOM 253 CA PRO A 20 -12.363 -5.276 -1.523 1.00 0.00 C ATOM 254 C PRO A 20 -13.356 -4.181 -1.142 1.00 0.00 C ATOM 255 O PRO A 20 -14.413 -4.055 -1.726 1.00 0.00 O ATOM 256 CB PRO A 20 -12.837 -6.642 -1.038 1.00 0.00 C ATOM 257 CG PRO A 20 -12.160 -6.838 0.284 1.00 0.00 C ATOM 258 CD PRO A 20 -10.853 -6.084 0.219 1.00 0.00 C ATOM 0 HA PRO A 20 -12.264 -5.234 -2.608 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -13.922 -6.670 -0.934 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -12.564 -7.428 -1.742 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -12.783 -6.464 1.097 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -11.987 -7.897 0.477 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.606 -5.629 1.178 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -10.025 -6.741 -0.045 1.00 0.00 H new ATOM 266 N TYR A 21 -13.011 -3.375 -0.178 1.00 0.00 N ATOM 267 CA TYR A 21 -13.921 -2.270 0.230 1.00 0.00 C ATOM 268 C TYR A 21 -13.394 -0.941 -0.317 1.00 0.00 C ATOM 269 O TYR A 21 -14.000 0.097 -0.142 1.00 0.00 O ATOM 270 CB TYR A 21 -13.894 -2.262 1.765 1.00 0.00 C ATOM 271 CG TYR A 21 -13.789 -3.676 2.288 1.00 0.00 C ATOM 272 CD1 TYR A 21 -14.737 -4.636 1.917 1.00 0.00 C ATOM 273 CD2 TYR A 21 -12.740 -4.024 3.147 1.00 0.00 C ATOM 274 CE1 TYR A 21 -14.638 -5.944 2.406 1.00 0.00 C ATOM 275 CE2 TYR A 21 -12.640 -5.331 3.636 1.00 0.00 C ATOM 276 CZ TYR A 21 -13.589 -6.292 3.266 1.00 0.00 C ATOM 277 OH TYR A 21 -13.490 -7.581 3.747 1.00 0.00 O ATOM 0 H TYR A 21 -12.137 -3.434 0.345 1.00 0.00 H new ATOM 0 HA TYR A 21 -14.932 -2.406 -0.153 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -13.049 -1.671 2.119 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -14.797 -1.789 2.150 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -15.545 -4.368 1.253 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -12.008 -3.283 3.432 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -15.370 -6.684 2.120 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -11.831 -5.599 4.299 1.00 0.00 H new ATOM 0 HH TYR A 21 -12.705 -7.654 4.329 1.00 0.00 H new ATOM 287 N GLY A 22 -12.263 -0.967 -0.975 1.00 0.00 N ATOM 288 CA GLY A 22 -11.695 0.294 -1.529 1.00 0.00 C ATOM 289 C GLY A 22 -10.686 0.877 -0.536 1.00 0.00 C ATOM 290 O GLY A 22 -10.432 2.066 -0.521 1.00 0.00 O ATOM 0 H GLY A 22 -11.711 -1.806 -1.151 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.209 0.098 -2.485 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.492 1.013 -1.718 1.00 0.00 H new ATOM 294 N VAL A 23 -10.111 0.051 0.295 1.00 0.00 N ATOM 295 CA VAL A 23 -9.120 0.560 1.288 1.00 0.00 C ATOM 296 C VAL A 23 -7.693 0.405 0.747 1.00 0.00 C ATOM 297 O VAL A 23 -7.212 -0.692 0.546 1.00 0.00 O ATOM 298 CB VAL A 23 -9.316 -0.314 2.527 1.00 0.00 C ATOM 299 CG1 VAL A 23 -8.212 -0.012 3.542 1.00 0.00 C ATOM 300 CG2 VAL A 23 -10.680 -0.015 3.153 1.00 0.00 C ATOM 0 H VAL A 23 -10.284 -0.954 0.330 1.00 0.00 H new ATOM 0 HA VAL A 23 -9.264 1.618 1.505 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.271 -1.365 2.241 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.350 -0.634 4.426 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.240 -0.225 3.097 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.258 1.039 3.827 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.819 -0.638 4.036 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.726 1.036 3.439 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.467 -0.229 2.430 1.00 0.00 H new ATOM 310 N TRP A 24 -7.016 1.496 0.513 1.00 0.00 N ATOM 311 CA TRP A 24 -5.621 1.411 -0.012 1.00 0.00 C ATOM 312 C TRP A 24 -4.652 1.025 1.109 1.00 0.00 C ATOM 313 O TRP A 24 -4.563 1.693 2.121 1.00 0.00 O ATOM 314 CB TRP A 24 -5.307 2.819 -0.522 1.00 0.00 C ATOM 315 CG TRP A 24 -5.418 2.853 -2.012 1.00 0.00 C ATOM 316 CD1 TRP A 24 -5.949 3.874 -2.725 1.00 0.00 C ATOM 317 CD2 TRP A 24 -4.996 1.851 -2.983 1.00 0.00 C ATOM 318 NE1 TRP A 24 -5.885 3.559 -4.071 1.00 0.00 N ATOM 319 CE2 TRP A 24 -5.306 2.322 -4.280 1.00 0.00 C ATOM 320 CE3 TRP A 24 -4.382 0.589 -2.865 1.00 0.00 C ATOM 321 CZ2 TRP A 24 -5.019 1.572 -5.419 1.00 0.00 C ATOM 322 CZ3 TRP A 24 -4.091 -0.170 -4.013 1.00 0.00 C ATOM 323 CH2 TRP A 24 -4.409 0.324 -5.287 1.00 0.00 C ATOM 0 H TRP A 24 -7.367 2.442 0.662 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.521 0.657 -0.793 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -5.997 3.538 -0.080 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -4.302 3.111 -0.216 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -6.356 4.785 -2.311 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -6.224 4.166 -4.818 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -4.133 0.202 -1.888 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.267 1.954 -6.398 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.621 -1.137 -3.913 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -4.182 -0.262 -6.166 1.00 0.00 H new ATOM 334 N TYR A 25 -3.917 -0.039 0.936 1.00 0.00 N ATOM 335 CA TYR A 25 -2.948 -0.451 1.992 1.00 0.00 C ATOM 336 C TYR A 25 -1.722 -1.115 1.358 1.00 0.00 C ATOM 337 O TYR A 25 -1.672 -1.342 0.165 1.00 0.00 O ATOM 338 CB TYR A 25 -3.713 -1.444 2.876 1.00 0.00 C ATOM 339 CG TYR A 25 -3.797 -2.786 2.189 1.00 0.00 C ATOM 340 CD1 TYR A 25 -4.827 -3.044 1.278 1.00 0.00 C ATOM 341 CD2 TYR A 25 -2.848 -3.777 2.473 1.00 0.00 C ATOM 342 CE1 TYR A 25 -4.907 -4.291 0.646 1.00 0.00 C ATOM 343 CE2 TYR A 25 -2.929 -5.024 1.843 1.00 0.00 C ATOM 344 CZ TYR A 25 -3.958 -5.281 0.929 1.00 0.00 C ATOM 345 OH TYR A 25 -4.039 -6.512 0.310 1.00 0.00 O ATOM 0 H TYR A 25 -3.945 -0.640 0.112 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.581 0.398 2.568 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.211 -1.549 3.838 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.715 -1.066 3.079 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.561 -2.281 1.062 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.054 -3.579 3.178 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.700 -4.489 -0.059 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.198 -5.788 2.062 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.303 -7.082 0.617 1.00 0.00 H new ATOM 355 N CYS A 26 -0.727 -1.409 2.147 1.00 0.00 N ATOM 356 CA CYS A 26 0.507 -2.038 1.589 1.00 0.00 C ATOM 357 C CYS A 26 0.565 -3.519 1.971 1.00 0.00 C ATOM 358 O CYS A 26 0.116 -3.916 3.028 1.00 0.00 O ATOM 359 CB CYS A 26 1.677 -1.274 2.231 1.00 0.00 C ATOM 360 SG CYS A 26 1.263 0.488 2.376 1.00 0.00 S ATOM 0 H CYS A 26 -0.713 -1.242 3.153 1.00 0.00 H new ATOM 0 HA CYS A 26 0.536 -1.986 0.501 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.895 -1.687 3.216 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.577 -1.396 1.628 1.00 0.00 H new ATOM 365 N SER A 27 1.116 -4.338 1.120 1.00 0.00 N ATOM 366 CA SER A 27 1.204 -5.792 1.434 1.00 0.00 C ATOM 367 C SER A 27 2.627 -6.302 1.198 1.00 0.00 C ATOM 368 O SER A 27 3.332 -5.803 0.344 1.00 0.00 O ATOM 369 CB SER A 27 0.230 -6.464 0.470 1.00 0.00 C ATOM 370 OG SER A 27 -0.312 -7.626 1.081 1.00 0.00 O ATOM 0 H SER A 27 1.510 -4.064 0.220 1.00 0.00 H new ATOM 0 HA SER A 27 0.961 -6.003 2.475 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.570 -5.773 0.203 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.742 -6.731 -0.454 1.00 0.00 H new ATOM 0 HG SER A 27 -0.939 -8.058 0.464 1.00 0.00 H new ATOM 376 N PRO A 28 2.998 -7.284 1.969 1.00 0.00 N ATOM 377 CA PRO A 28 4.347 -7.877 1.849 1.00 0.00 C ATOM 378 C PRO A 28 4.436 -8.745 0.591 1.00 0.00 C ATOM 379 O PRO A 28 3.619 -9.615 0.367 1.00 0.00 O ATOM 380 CB PRO A 28 4.481 -8.730 3.104 1.00 0.00 C ATOM 381 CG PRO A 28 3.074 -9.058 3.505 1.00 0.00 C ATOM 382 CD PRO A 28 2.199 -7.926 3.016 1.00 0.00 C ATOM 0 HA PRO A 28 5.136 -7.130 1.763 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.056 -9.635 2.906 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.000 -8.189 3.895 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.759 -10.005 3.067 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.997 -9.165 4.587 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.251 -8.295 2.624 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.962 -7.229 3.820 1.00 0.00 H new ATOM 390 N PHE A 29 5.420 -8.514 -0.233 1.00 0.00 N ATOM 391 CA PHE A 29 5.555 -9.325 -1.478 1.00 0.00 C ATOM 392 C PHE A 29 6.732 -10.296 -1.355 1.00 0.00 C ATOM 393 O PHE A 29 7.501 -10.242 -0.416 1.00 0.00 O ATOM 394 CB PHE A 29 5.815 -8.305 -2.587 1.00 0.00 C ATOM 395 CG PHE A 29 6.964 -7.409 -2.191 1.00 0.00 C ATOM 396 CD1 PHE A 29 8.276 -7.894 -2.222 1.00 0.00 C ATOM 397 CD2 PHE A 29 6.717 -6.088 -1.799 1.00 0.00 C ATOM 398 CE1 PHE A 29 9.339 -7.060 -1.860 1.00 0.00 C ATOM 399 CE2 PHE A 29 7.779 -5.254 -1.439 1.00 0.00 C ATOM 400 CZ PHE A 29 9.091 -5.739 -1.469 1.00 0.00 C ATOM 0 H PHE A 29 6.136 -7.800 -0.100 1.00 0.00 H new ATOM 0 HA PHE A 29 4.668 -9.927 -1.676 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.046 -8.818 -3.520 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.920 -7.709 -2.764 1.00 0.00 H new ATOM 0 HD1 PHE A 29 8.468 -8.913 -2.525 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.705 -5.713 -1.775 1.00 0.00 H new ATOM 0 HE1 PHE A 29 10.351 -7.435 -1.882 1.00 0.00 H new ATOM 0 HE2 PHE A 29 7.587 -4.235 -1.138 1.00 0.00 H new ATOM 0 HZ PHE A 29 9.912 -5.095 -1.191 1.00 0.00 H new ATOM 410 N SER A 30 6.876 -11.187 -2.299 1.00 0.00 N ATOM 411 CA SER A 30 8.000 -12.164 -2.238 1.00 0.00 C ATOM 412 C SER A 30 7.978 -12.915 -0.904 1.00 0.00 C ATOM 413 O SER A 30 7.143 -13.792 -0.753 1.00 0.00 O ATOM 414 CB SER A 30 9.264 -11.315 -2.354 1.00 0.00 C ATOM 415 OG SER A 30 10.403 -12.167 -2.386 1.00 0.00 O ATOM 416 OXT SER A 30 8.797 -12.601 -0.056 1.00 0.00 O ATOM 0 H SER A 30 6.264 -11.280 -3.109 1.00 0.00 H new ATOM 0 HA SER A 30 7.938 -12.916 -3.025 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.225 -10.707 -3.258 1.00 0.00 H new ATOM 0 HB3 SER A 30 9.333 -10.628 -1.510 1.00 0.00 H new ATOM 0 HG SER A 30 11.215 -11.624 -2.462 1.00 0.00 H new TER 422 SER A 30