USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=10 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 Set 1.1: A 25 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 27 SER OG : rot -39:sc= -1.45! USER MOD Single : A 1 VAL N :NH3+ -136:sc= -1.82! (180deg=-2.56!) USER MOD Single : A 3 HIS : no HD1:sc= -4.72! C(o=-4.7!,f=-5.3!) USER MOD Single : A 8 THR OG1 : rot -140:sc= 0 USER MOD Single : A 14 THR OG1 : rot 68:sc= 0.071 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 129:sc= 0.952 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= -0.751 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.298 6.033 1.844 1.00 0.00 N ATOM 2 CA VAL A 1 8.046 5.230 1.692 1.00 0.00 C ATOM 3 C VAL A 1 7.645 5.148 0.217 1.00 0.00 C ATOM 4 O VAL A 1 7.972 6.009 -0.575 1.00 0.00 O ATOM 5 CB VAL A 1 6.983 5.987 2.494 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.461 6.164 3.936 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.747 7.361 1.861 1.00 0.00 C ATOM 0 H1 VAL A 1 9.940 5.554 2.508 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.764 6.128 0.919 1.00 0.00 H new ATOM 0 H3 VAL A 1 9.062 6.977 2.211 1.00 0.00 H new ATOM 0 HA VAL A 1 8.170 4.207 2.046 1.00 0.00 H new ATOM 0 HB VAL A 1 6.052 5.420 2.488 1.00 0.00 H new ATOM 0 HG11 VAL A 1 6.704 6.703 4.507 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.627 5.186 4.387 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.393 6.730 3.944 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.991 7.899 2.432 1.00 0.00 H new ATOM 0 HG22 VAL A 1 7.678 7.929 1.866 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.405 7.234 0.834 1.00 0.00 H new ATOM 19 N ILE A 2 6.935 4.118 -0.157 1.00 0.00 N ATOM 20 CA ILE A 2 6.510 3.981 -1.580 1.00 0.00 C ATOM 21 C ILE A 2 5.213 4.759 -1.820 1.00 0.00 C ATOM 22 O ILE A 2 4.456 5.020 -0.907 1.00 0.00 O ATOM 23 CB ILE A 2 6.278 2.483 -1.780 1.00 0.00 C ATOM 24 CG1 ILE A 2 7.512 1.709 -1.310 1.00 0.00 C ATOM 25 CG2 ILE A 2 6.038 2.199 -3.264 1.00 0.00 C ATOM 26 CD1 ILE A 2 8.721 2.115 -2.151 1.00 0.00 C ATOM 0 H ILE A 2 6.631 3.366 0.461 1.00 0.00 H new ATOM 0 HA ILE A 2 7.252 4.376 -2.273 1.00 0.00 H new ATOM 0 HB ILE A 2 5.408 2.170 -1.202 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.703 1.914 -0.257 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.337 0.637 -1.399 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.872 1.131 -3.408 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.161 2.751 -3.603 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.909 2.512 -3.840 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.599 1.563 -1.816 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.528 1.887 -3.199 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.900 3.184 -2.039 1.00 0.00 H new ATOM 38 N HIS A 3 4.952 5.130 -3.044 1.00 0.00 N ATOM 39 CA HIS A 3 3.705 5.890 -3.343 1.00 0.00 C ATOM 40 C HIS A 3 3.083 5.394 -4.653 1.00 0.00 C ATOM 41 O HIS A 3 3.689 5.468 -5.704 1.00 0.00 O ATOM 42 CB HIS A 3 4.153 7.345 -3.479 1.00 0.00 C ATOM 43 CG HIS A 3 3.890 8.072 -2.188 1.00 0.00 C ATOM 44 ND1 HIS A 3 2.663 8.651 -1.903 1.00 0.00 N ATOM 45 CD2 HIS A 3 4.684 8.318 -1.097 1.00 0.00 C ATOM 46 CE1 HIS A 3 2.755 9.212 -0.682 1.00 0.00 C ATOM 47 NE2 HIS A 3 3.966 9.038 -0.147 1.00 0.00 N ATOM 0 H HIS A 3 5.548 4.940 -3.849 1.00 0.00 H new ATOM 0 HA HIS A 3 2.949 5.766 -2.567 1.00 0.00 H new ATOM 0 HB2 HIS A 3 5.214 7.389 -3.724 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.617 7.827 -4.296 1.00 0.00 H new ATOM 0 HD2 HIS A 3 5.711 8.001 -0.991 1.00 0.00 H new ATOM 0 HE1 HIS A 3 1.948 9.739 -0.195 1.00 0.00 H new ATOM 0 HE2 HIS A 3 4.294 9.363 0.762 1.00 0.00 H new ATOM 55 N CYS A 4 1.883 4.886 -4.598 1.00 0.00 N ATOM 56 CA CYS A 4 1.229 4.382 -5.840 1.00 0.00 C ATOM 57 C CYS A 4 -0.214 4.886 -5.925 1.00 0.00 C ATOM 58 O CYS A 4 -0.988 4.447 -6.752 1.00 0.00 O ATOM 59 CB CYS A 4 1.257 2.857 -5.711 1.00 0.00 C ATOM 60 SG CYS A 4 2.903 2.321 -5.179 1.00 0.00 S ATOM 0 H CYS A 4 1.327 4.798 -3.748 1.00 0.00 H new ATOM 0 HA CYS A 4 1.737 4.726 -6.741 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.507 2.529 -4.991 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.005 2.397 -6.666 1.00 0.00 H new ATOM 65 N ASP A 5 -0.582 5.807 -5.077 1.00 0.00 N ATOM 66 CA ASP A 5 -1.977 6.339 -5.112 1.00 0.00 C ATOM 67 C ASP A 5 -1.959 7.876 -5.105 1.00 0.00 C ATOM 68 O ASP A 5 -1.722 8.505 -6.117 1.00 0.00 O ATOM 69 CB ASP A 5 -2.648 5.793 -3.845 1.00 0.00 C ATOM 70 CG ASP A 5 -1.658 5.828 -2.676 1.00 0.00 C ATOM 71 OD1 ASP A 5 -1.239 6.914 -2.312 1.00 0.00 O ATOM 72 OD2 ASP A 5 -1.338 4.767 -2.164 1.00 0.00 O ATOM 0 H ASP A 5 0.021 6.215 -4.362 1.00 0.00 H new ATOM 0 HA ASP A 5 -2.513 6.036 -6.012 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.530 6.387 -3.605 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.989 4.772 -4.014 1.00 0.00 H new ATOM 77 N ALA A 6 -2.205 8.485 -3.974 1.00 0.00 N ATOM 78 CA ALA A 6 -2.196 9.975 -3.915 1.00 0.00 C ATOM 79 C ALA A 6 -2.081 10.442 -2.463 1.00 0.00 C ATOM 80 O ALA A 6 -1.338 11.351 -2.150 1.00 0.00 O ATOM 81 CB ALA A 6 -3.535 10.402 -4.510 1.00 0.00 C ATOM 0 H ALA A 6 -2.411 8.016 -3.092 1.00 0.00 H new ATOM 0 HA ALA A 6 -1.354 10.406 -4.457 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.606 11.490 -4.502 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.609 10.041 -5.536 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.347 9.981 -3.917 1.00 0.00 H new ATOM 87 N ALA A 7 -2.807 9.824 -1.573 1.00 0.00 N ATOM 88 CA ALA A 7 -2.737 10.228 -0.140 1.00 0.00 C ATOM 89 C ALA A 7 -2.103 9.110 0.691 1.00 0.00 C ATOM 90 O ALA A 7 -1.168 9.329 1.435 1.00 0.00 O ATOM 91 CB ALA A 7 -4.190 10.449 0.279 1.00 0.00 C ATOM 0 H ALA A 7 -3.447 9.056 -1.776 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.129 11.120 0.010 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.225 10.750 1.326 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.632 11.231 -0.338 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.751 9.524 0.149 1.00 0.00 H new ATOM 97 N THR A 8 -2.602 7.911 0.563 1.00 0.00 N ATOM 98 CA THR A 8 -2.026 6.777 1.341 1.00 0.00 C ATOM 99 C THR A 8 -0.534 6.627 1.032 1.00 0.00 C ATOM 100 O THR A 8 -0.042 7.125 0.038 1.00 0.00 O ATOM 101 CB THR A 8 -2.796 5.542 0.869 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.162 5.668 1.239 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.203 4.291 1.517 1.00 0.00 C ATOM 0 H THR A 8 -3.383 7.667 -0.046 1.00 0.00 H new ATOM 0 HA THR A 8 -2.115 6.928 2.417 1.00 0.00 H new ATOM 0 HB THR A 8 -2.719 5.457 -0.215 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.500 4.800 1.543 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.752 3.412 1.180 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.155 4.196 1.232 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.278 4.372 2.601 1.00 0.00 H new ATOM 111 N ILE A 9 0.189 5.943 1.875 1.00 0.00 N ATOM 112 CA ILE A 9 1.649 5.760 1.631 1.00 0.00 C ATOM 113 C ILE A 9 2.071 4.339 2.013 1.00 0.00 C ATOM 114 O ILE A 9 1.298 3.578 2.560 1.00 0.00 O ATOM 115 CB ILE A 9 2.336 6.783 2.536 1.00 0.00 C ATOM 116 CG1 ILE A 9 1.596 8.122 2.449 1.00 0.00 C ATOM 117 CG2 ILE A 9 3.784 6.973 2.083 1.00 0.00 C ATOM 118 CD1 ILE A 9 2.260 9.133 3.385 1.00 0.00 C ATOM 0 H ILE A 9 -0.168 5.502 2.723 1.00 0.00 H new ATOM 0 HA ILE A 9 1.914 5.902 0.583 1.00 0.00 H new ATOM 0 HB ILE A 9 2.320 6.425 3.565 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.613 8.493 1.424 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.549 7.990 2.723 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.274 7.702 2.728 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.312 6.021 2.144 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.799 7.331 1.054 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.734 10.086 3.324 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.220 8.762 4.409 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.300 9.273 3.090 1.00 0.00 H new ATOM 130 N CYS A 10 3.288 3.972 1.723 1.00 0.00 N ATOM 131 CA CYS A 10 3.751 2.597 2.066 1.00 0.00 C ATOM 132 C CYS A 10 5.217 2.619 2.509 1.00 0.00 C ATOM 133 O CYS A 10 6.034 3.292 1.917 1.00 0.00 O ATOM 134 CB CYS A 10 3.599 1.799 0.771 1.00 0.00 C ATOM 135 SG CYS A 10 1.850 1.434 0.487 1.00 0.00 S ATOM 0 H CYS A 10 3.981 4.563 1.264 1.00 0.00 H new ATOM 0 HA CYS A 10 3.180 2.165 2.888 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.004 2.366 -0.067 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.169 0.872 0.834 1.00 0.00 H new ATOM 140 N PRO A 11 5.499 1.871 3.540 1.00 0.00 N ATOM 141 CA PRO A 11 6.876 1.793 4.062 1.00 0.00 C ATOM 142 C PRO A 11 7.737 0.907 3.157 1.00 0.00 C ATOM 143 O PRO A 11 7.355 0.579 2.051 1.00 0.00 O ATOM 144 CB PRO A 11 6.708 1.156 5.434 1.00 0.00 C ATOM 145 CG PRO A 11 5.429 0.375 5.352 1.00 0.00 C ATOM 146 CD PRO A 11 4.564 1.042 4.303 1.00 0.00 C ATOM 0 HA PRO A 11 7.371 2.763 4.107 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.551 0.507 5.673 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.657 1.913 6.216 1.00 0.00 H new ATOM 0 HG2 PRO A 11 5.628 -0.662 5.084 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.923 0.363 6.317 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.073 0.307 3.666 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.778 1.644 4.759 1.00 0.00 H new ATOM 154 N ASP A 12 8.890 0.511 3.618 1.00 0.00 N ATOM 155 CA ASP A 12 9.765 -0.359 2.783 1.00 0.00 C ATOM 156 C ASP A 12 9.452 -1.835 3.049 1.00 0.00 C ATOM 157 O ASP A 12 9.084 -2.212 4.144 1.00 0.00 O ATOM 158 CB ASP A 12 11.189 -0.028 3.223 1.00 0.00 C ATOM 159 CG ASP A 12 11.532 1.404 2.808 1.00 0.00 C ATOM 160 OD1 ASP A 12 10.665 2.064 2.261 1.00 0.00 O ATOM 161 OD2 ASP A 12 12.657 1.814 3.043 1.00 0.00 O ATOM 0 H ASP A 12 9.264 0.752 4.536 1.00 0.00 H new ATOM 0 HA ASP A 12 9.618 -0.189 1.716 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.282 -0.137 4.304 1.00 0.00 H new ATOM 0 HB3 ASP A 12 11.892 -0.727 2.771 1.00 0.00 H new ATOM 166 N GLY A 13 9.596 -2.670 2.058 1.00 0.00 N ATOM 167 CA GLY A 13 9.308 -4.119 2.255 1.00 0.00 C ATOM 168 C GLY A 13 7.813 -4.377 2.048 1.00 0.00 C ATOM 169 O GLY A 13 7.283 -5.385 2.471 1.00 0.00 O ATOM 0 H GLY A 13 9.901 -2.412 1.119 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.891 -4.715 1.553 1.00 0.00 H new ATOM 0 HA3 GLY A 13 9.605 -4.426 3.258 1.00 0.00 H new ATOM 173 N THR A 14 7.129 -3.473 1.400 1.00 0.00 N ATOM 174 CA THR A 14 5.668 -3.670 1.167 1.00 0.00 C ATOM 175 C THR A 14 5.305 -3.300 -0.274 1.00 0.00 C ATOM 176 O THR A 14 6.109 -2.762 -1.009 1.00 0.00 O ATOM 177 CB THR A 14 4.979 -2.722 2.147 1.00 0.00 C ATOM 178 OG1 THR A 14 5.846 -1.633 2.440 1.00 0.00 O ATOM 179 CG2 THR A 14 4.649 -3.473 3.438 1.00 0.00 C ATOM 0 H THR A 14 7.517 -2.608 1.022 1.00 0.00 H new ATOM 0 HA THR A 14 5.365 -4.706 1.316 1.00 0.00 H new ATOM 0 HB THR A 14 4.058 -2.345 1.702 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.962 -1.082 1.638 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.157 -2.796 4.137 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.985 -4.308 3.214 1.00 0.00 H new ATOM 0 HG23 THR A 14 5.569 -3.851 3.885 1.00 0.00 H new ATOM 187 N THR A 15 4.098 -3.584 -0.683 1.00 0.00 N ATOM 188 CA THR A 15 3.683 -3.245 -2.075 1.00 0.00 C ATOM 189 C THR A 15 2.319 -2.548 -2.067 1.00 0.00 C ATOM 190 O THR A 15 1.434 -2.904 -1.315 1.00 0.00 O ATOM 191 CB THR A 15 3.592 -4.590 -2.797 1.00 0.00 C ATOM 192 OG1 THR A 15 3.369 -4.367 -4.182 1.00 0.00 O ATOM 193 CG2 THR A 15 2.435 -5.404 -2.217 1.00 0.00 C ATOM 0 H THR A 15 3.382 -4.036 -0.114 1.00 0.00 H new ATOM 0 HA THR A 15 4.383 -2.566 -2.561 1.00 0.00 H new ATOM 0 HB THR A 15 4.524 -5.140 -2.662 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.312 -5.228 -4.647 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.370 -6.363 -2.732 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.607 -5.574 -1.154 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.502 -4.857 -2.351 1.00 0.00 H new ATOM 201 N CYS A 16 2.143 -1.559 -2.900 1.00 0.00 N ATOM 202 CA CYS A 16 0.834 -0.842 -2.940 1.00 0.00 C ATOM 203 C CYS A 16 -0.268 -1.785 -3.423 1.00 0.00 C ATOM 204 O CYS A 16 -0.119 -2.471 -4.415 1.00 0.00 O ATOM 205 CB CYS A 16 1.035 0.296 -3.940 1.00 0.00 C ATOM 206 SG CYS A 16 2.551 1.198 -3.538 1.00 0.00 S ATOM 0 H CYS A 16 2.847 -1.216 -3.554 1.00 0.00 H new ATOM 0 HA CYS A 16 0.535 -0.475 -1.958 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.095 -0.103 -4.953 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.180 0.972 -3.914 1.00 0.00 H new ATOM 211 N SER A 17 -1.375 -1.829 -2.733 1.00 0.00 N ATOM 212 CA SER A 17 -2.480 -2.732 -3.163 1.00 0.00 C ATOM 213 C SER A 17 -3.822 -2.232 -2.620 1.00 0.00 C ATOM 214 O SER A 17 -3.928 -1.816 -1.483 1.00 0.00 O ATOM 215 CB SER A 17 -2.131 -4.090 -2.560 1.00 0.00 C ATOM 216 OG SER A 17 -2.206 -5.087 -3.571 1.00 0.00 O ATOM 0 H SER A 17 -1.562 -1.281 -1.893 1.00 0.00 H new ATOM 0 HA SER A 17 -2.578 -2.777 -4.248 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.129 -4.064 -2.133 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.818 -4.327 -1.748 1.00 0.00 H new ATOM 0 HG SER A 17 -1.981 -5.960 -3.187 1.00 0.00 H new ATOM 222 N LEU A 18 -4.848 -2.275 -3.425 1.00 0.00 N ATOM 223 CA LEU A 18 -6.185 -1.809 -2.957 1.00 0.00 C ATOM 224 C LEU A 18 -6.951 -2.963 -2.305 1.00 0.00 C ATOM 225 O LEU A 18 -6.860 -4.099 -2.730 1.00 0.00 O ATOM 226 CB LEU A 18 -6.904 -1.337 -4.221 1.00 0.00 C ATOM 227 CG LEU A 18 -7.551 0.025 -3.963 1.00 0.00 C ATOM 228 CD1 LEU A 18 -8.524 0.350 -5.097 1.00 0.00 C ATOM 229 CD2 LEU A 18 -8.312 -0.012 -2.635 1.00 0.00 C ATOM 0 H LEU A 18 -4.819 -2.613 -4.387 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.108 -1.018 -2.211 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.198 -1.265 -5.048 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.663 -2.063 -4.512 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.776 0.790 -3.916 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.985 1.320 -4.914 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.984 0.378 -6.043 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.298 -0.416 -5.144 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.772 0.959 -2.452 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.086 -0.778 -2.680 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.620 -0.243 -1.825 1.00 0.00 H new ATOM 241 N SER A 19 -7.698 -2.683 -1.273 1.00 0.00 N ATOM 242 CA SER A 19 -8.463 -3.762 -0.590 1.00 0.00 C ATOM 243 C SER A 19 -9.770 -4.043 -1.332 1.00 0.00 C ATOM 244 O SER A 19 -10.160 -3.301 -2.213 1.00 0.00 O ATOM 245 CB SER A 19 -8.751 -3.213 0.806 1.00 0.00 C ATOM 246 OG SER A 19 -10.082 -2.715 0.851 1.00 0.00 O ATOM 0 H SER A 19 -7.811 -1.752 -0.873 1.00 0.00 H new ATOM 0 HA SER A 19 -7.911 -4.701 -0.559 1.00 0.00 H new ATOM 0 HB2 SER A 19 -8.619 -3.997 1.552 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.045 -2.419 1.050 1.00 0.00 H new ATOM 0 HG SER A 19 -10.550 -3.102 1.620 1.00 0.00 H new ATOM 252 N PRO A 20 -10.406 -5.109 -0.940 1.00 0.00 N ATOM 253 CA PRO A 20 -11.683 -5.505 -1.567 1.00 0.00 C ATOM 254 C PRO A 20 -12.780 -4.509 -1.201 1.00 0.00 C ATOM 255 O PRO A 20 -13.828 -4.469 -1.814 1.00 0.00 O ATOM 256 CB PRO A 20 -11.967 -6.882 -0.973 1.00 0.00 C ATOM 257 CG PRO A 20 -11.207 -6.911 0.316 1.00 0.00 C ATOM 258 CD PRO A 20 -10.000 -6.023 0.128 1.00 0.00 C ATOM 0 HA PRO A 20 -11.642 -5.524 -2.656 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -13.034 -7.027 -0.805 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -11.638 -7.676 -1.643 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -11.826 -6.553 1.139 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -10.904 -7.928 0.564 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -9.752 -5.485 1.043 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.118 -6.599 -0.152 1.00 0.00 H new ATOM 266 N TYR A 21 -12.537 -3.689 -0.220 1.00 0.00 N ATOM 267 CA TYR A 21 -13.554 -2.674 0.174 1.00 0.00 C ATOM 268 C TYR A 21 -13.180 -1.314 -0.421 1.00 0.00 C ATOM 269 O TYR A 21 -13.847 -0.323 -0.200 1.00 0.00 O ATOM 270 CB TYR A 21 -13.507 -2.611 1.708 1.00 0.00 C ATOM 271 CG TYR A 21 -13.174 -3.973 2.278 1.00 0.00 C ATOM 272 CD1 TYR A 21 -14.000 -5.070 2.003 1.00 0.00 C ATOM 273 CD2 TYR A 21 -12.043 -4.133 3.085 1.00 0.00 C ATOM 274 CE1 TYR A 21 -13.692 -6.328 2.537 1.00 0.00 C ATOM 275 CE2 TYR A 21 -11.736 -5.389 3.619 1.00 0.00 C ATOM 276 CZ TYR A 21 -12.559 -6.487 3.345 1.00 0.00 C ATOM 277 OH TYR A 21 -12.256 -7.724 3.872 1.00 0.00 O ATOM 0 H TYR A 21 -11.677 -3.677 0.328 1.00 0.00 H new ATOM 0 HA TYR A 21 -14.550 -2.932 -0.185 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -12.761 -1.883 2.026 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -14.468 -2.272 2.095 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -14.873 -4.946 1.380 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -11.406 -3.287 3.296 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -14.328 -7.175 2.326 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -10.863 -5.511 4.243 1.00 0.00 H new ATOM 0 HH TYR A 21 -11.438 -7.660 4.408 1.00 0.00 H new ATOM 287 N GLY A 22 -12.106 -1.258 -1.170 1.00 0.00 N ATOM 288 CA GLY A 22 -11.681 0.040 -1.768 1.00 0.00 C ATOM 289 C GLY A 22 -10.740 0.761 -0.800 1.00 0.00 C ATOM 290 O GLY A 22 -10.680 1.974 -0.764 1.00 0.00 O ATOM 0 H GLY A 22 -11.508 -2.054 -1.391 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.179 -0.132 -2.720 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.553 0.661 -1.975 1.00 0.00 H new ATOM 294 N VAL A 23 -10.009 0.022 -0.007 1.00 0.00 N ATOM 295 CA VAL A 23 -9.076 0.663 0.966 1.00 0.00 C ATOM 296 C VAL A 23 -7.630 0.561 0.468 1.00 0.00 C ATOM 297 O VAL A 23 -7.126 -0.514 0.210 1.00 0.00 O ATOM 298 CB VAL A 23 -9.252 -0.130 2.260 1.00 0.00 C ATOM 299 CG1 VAL A 23 -8.234 0.348 3.296 1.00 0.00 C ATOM 300 CG2 VAL A 23 -10.668 0.083 2.801 1.00 0.00 C ATOM 0 H VAL A 23 -10.018 -0.998 0.009 1.00 0.00 H new ATOM 0 HA VAL A 23 -9.288 1.723 1.102 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.095 -1.190 2.059 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.361 -0.218 4.219 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.225 0.196 2.912 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.390 1.408 3.497 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.794 -0.483 3.724 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.826 1.143 3.001 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.394 -0.259 2.064 1.00 0.00 H new ATOM 310 N TRP A 24 -6.960 1.672 0.334 1.00 0.00 N ATOM 311 CA TRP A 24 -5.546 1.641 -0.145 1.00 0.00 C ATOM 312 C TRP A 24 -4.611 1.195 0.985 1.00 0.00 C ATOM 313 O TRP A 24 -4.507 1.843 2.008 1.00 0.00 O ATOM 314 CB TRP A 24 -5.240 3.084 -0.551 1.00 0.00 C ATOM 315 CG TRP A 24 -5.410 3.236 -2.029 1.00 0.00 C ATOM 316 CD1 TRP A 24 -6.043 4.268 -2.634 1.00 0.00 C ATOM 317 CD2 TRP A 24 -4.952 2.356 -3.093 1.00 0.00 C ATOM 318 NE1 TRP A 24 -6.003 4.074 -4.004 1.00 0.00 N ATOM 319 CE2 TRP A 24 -5.340 2.907 -4.335 1.00 0.00 C ATOM 320 CE3 TRP A 24 -4.243 1.139 -3.100 1.00 0.00 C ATOM 321 CZ2 TRP A 24 -5.038 2.280 -5.541 1.00 0.00 C ATOM 322 CZ3 TRP A 24 -3.935 0.503 -4.317 1.00 0.00 C ATOM 323 CH2 TRP A 24 -4.334 1.074 -5.534 1.00 0.00 C ATOM 0 H TRP A 24 -7.329 2.601 0.535 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.404 0.942 -0.969 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -5.906 3.769 -0.026 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -4.222 3.345 -0.263 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -6.504 5.105 -2.131 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -6.412 4.713 -4.685 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -3.934 0.692 -2.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.346 2.724 -6.476 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.389 -0.429 -4.314 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -4.097 0.581 -6.465 1.00 0.00 H new ATOM 334 N TYR A 25 -3.920 0.097 0.807 1.00 0.00 N ATOM 335 CA TYR A 25 -2.988 -0.373 1.876 1.00 0.00 C ATOM 336 C TYR A 25 -1.741 -1.011 1.263 1.00 0.00 C ATOM 337 O TYR A 25 -1.682 -1.278 0.077 1.00 0.00 O ATOM 338 CB TYR A 25 -3.779 -1.409 2.675 1.00 0.00 C ATOM 339 CG TYR A 25 -3.962 -2.663 1.851 1.00 0.00 C ATOM 340 CD1 TYR A 25 -5.052 -2.774 0.979 1.00 0.00 C ATOM 341 CD2 TYR A 25 -3.050 -3.722 1.966 1.00 0.00 C ATOM 342 CE1 TYR A 25 -5.229 -3.939 0.223 1.00 0.00 C ATOM 343 CE2 TYR A 25 -3.229 -4.887 1.210 1.00 0.00 C ATOM 344 CZ TYR A 25 -4.318 -4.994 0.338 1.00 0.00 C ATOM 345 OH TYR A 25 -4.494 -6.142 -0.408 1.00 0.00 O ATOM 0 H TYR A 25 -3.960 -0.490 -0.026 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.644 0.450 2.502 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.255 -1.645 3.601 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.751 -1.002 2.954 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.757 -1.960 0.890 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.209 -3.639 2.638 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.070 -4.023 -0.450 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.527 -5.703 1.300 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.772 -6.775 -0.210 1.00 0.00 H new ATOM 355 N CYS A 26 -0.743 -1.258 2.067 1.00 0.00 N ATOM 356 CA CYS A 26 0.508 -1.881 1.543 1.00 0.00 C ATOM 357 C CYS A 26 0.579 -3.343 1.986 1.00 0.00 C ATOM 358 O CYS A 26 0.610 -3.642 3.164 1.00 0.00 O ATOM 359 CB CYS A 26 1.658 -1.075 2.168 1.00 0.00 C ATOM 360 SG CYS A 26 1.213 0.682 2.247 1.00 0.00 S ATOM 0 H CYS A 26 -0.739 -1.055 3.067 1.00 0.00 H new ATOM 0 HA CYS A 26 0.553 -1.866 0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.874 -1.449 3.169 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.565 -1.203 1.578 1.00 0.00 H new ATOM 365 N SER A 27 0.585 -4.257 1.058 1.00 0.00 N ATOM 366 CA SER A 27 0.629 -5.691 1.433 1.00 0.00 C ATOM 367 C SER A 27 2.072 -6.202 1.451 1.00 0.00 C ATOM 368 O SER A 27 2.878 -5.823 0.623 1.00 0.00 O ATOM 369 CB SER A 27 -0.169 -6.390 0.344 1.00 0.00 C ATOM 370 OG SER A 27 -1.108 -5.479 -0.210 1.00 0.00 O ATOM 0 H SER A 27 0.561 -4.070 0.056 1.00 0.00 H new ATOM 0 HA SER A 27 0.225 -5.872 2.429 1.00 0.00 H new ATOM 0 HB2 SER A 27 0.500 -6.758 -0.434 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.686 -7.257 0.756 1.00 0.00 H new ATOM 0 HG SER A 27 -1.480 -4.919 0.503 1.00 0.00 H new ATOM 376 N PRO A 28 2.343 -7.057 2.399 1.00 0.00 N ATOM 377 CA PRO A 28 3.693 -7.643 2.534 1.00 0.00 C ATOM 378 C PRO A 28 3.921 -8.716 1.463 1.00 0.00 C ATOM 379 O PRO A 28 3.147 -9.642 1.324 1.00 0.00 O ATOM 380 CB PRO A 28 3.680 -8.267 3.924 1.00 0.00 C ATOM 381 CG PRO A 28 2.233 -8.541 4.219 1.00 0.00 C ATOM 382 CD PRO A 28 1.418 -7.544 3.426 1.00 0.00 C ATOM 0 HA PRO A 28 4.489 -6.909 2.408 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.268 -9.185 3.949 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.112 -7.592 4.663 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.970 -9.561 3.940 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.032 -8.440 5.286 1.00 0.00 H new ATOM 0 HD2 PRO A 28 0.540 -8.012 2.981 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.060 -6.731 4.057 1.00 0.00 H new ATOM 390 N PHE A 29 4.979 -8.599 0.708 1.00 0.00 N ATOM 391 CA PHE A 29 5.256 -9.615 -0.350 1.00 0.00 C ATOM 392 C PHE A 29 6.646 -10.226 -0.148 1.00 0.00 C ATOM 393 O PHE A 29 7.648 -9.541 -0.201 1.00 0.00 O ATOM 394 CB PHE A 29 5.198 -8.840 -1.667 1.00 0.00 C ATOM 395 CG PHE A 29 6.364 -7.885 -1.741 1.00 0.00 C ATOM 396 CD1 PHE A 29 6.312 -6.664 -1.059 1.00 0.00 C ATOM 397 CD2 PHE A 29 7.497 -8.220 -2.493 1.00 0.00 C ATOM 398 CE1 PHE A 29 7.394 -5.778 -1.127 1.00 0.00 C ATOM 399 CE2 PHE A 29 8.579 -7.333 -2.561 1.00 0.00 C ATOM 400 CZ PHE A 29 8.528 -6.112 -1.878 1.00 0.00 C ATOM 0 H PHE A 29 5.663 -7.846 0.777 1.00 0.00 H new ATOM 0 HA PHE A 29 4.542 -10.438 -0.328 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.226 -9.531 -2.509 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.259 -8.291 -1.737 1.00 0.00 H new ATOM 0 HD1 PHE A 29 5.438 -6.405 -0.480 1.00 0.00 H new ATOM 0 HD2 PHE A 29 7.536 -9.162 -3.020 1.00 0.00 H new ATOM 0 HE1 PHE A 29 7.354 -4.836 -0.600 1.00 0.00 H new ATOM 0 HE2 PHE A 29 9.453 -7.591 -3.141 1.00 0.00 H new ATOM 0 HZ PHE A 29 9.362 -5.428 -1.930 1.00 0.00 H new ATOM 410 N SER A 30 6.713 -11.508 0.080 1.00 0.00 N ATOM 411 CA SER A 30 8.039 -12.163 0.283 1.00 0.00 C ATOM 412 C SER A 30 8.722 -11.605 1.535 1.00 0.00 C ATOM 413 O SER A 30 8.303 -10.557 1.999 1.00 0.00 O ATOM 414 CB SER A 30 8.845 -11.813 -0.967 1.00 0.00 C ATOM 415 OG SER A 30 7.955 -11.522 -2.037 1.00 0.00 O ATOM 416 OXT SER A 30 9.654 -12.235 2.008 1.00 0.00 O ATOM 0 H SER A 30 5.908 -12.132 0.135 1.00 0.00 H new ATOM 0 HA SER A 30 7.950 -13.240 0.425 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.488 -10.955 -0.770 1.00 0.00 H new ATOM 0 HB3 SER A 30 9.497 -12.644 -1.237 1.00 0.00 H new ATOM 0 HG SER A 30 8.471 -11.296 -2.839 1.00 0.00 H new TER 422 SER A 30