USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 224 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 ASP N :NH3+ 131:sc= 0.0374 (180deg=-0.678) USER MOD Single : A 2 HIS : no HD1:sc= -0.582 K(o=-0.58,f=-1.7) USER MOD Single : A 7 ASN : amide:sc= -0.81 K(o=-0.81,f=-3.1!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 59:sc= 0.247 USER MOD Single : A 15 THR OG1 : rot 141:sc= -0.78 USER MOD Single : A 17 SER OG : rot 89:sc= 0.224 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.973 K(o=-0.97,f=-5.2!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -12.406 7.155 1.360 1.00 0.00 N ATOM 2 CA ASP A 1 -11.278 6.376 0.771 1.00 0.00 C ATOM 3 C ASP A 1 -10.052 6.441 1.685 1.00 0.00 C ATOM 4 O ASP A 1 -9.922 7.328 2.504 1.00 0.00 O ATOM 5 CB ASP A 1 -10.982 7.057 -0.565 1.00 0.00 C ATOM 6 CG ASP A 1 -10.681 8.538 -0.325 1.00 0.00 C ATOM 7 OD1 ASP A 1 -9.544 8.848 -0.009 1.00 0.00 O ATOM 8 OD2 ASP A 1 -11.592 9.337 -0.460 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.805 7.788 0.638 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.143 6.501 1.692 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.057 7.719 2.161 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.527 5.322 0.648 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.133 6.576 -1.051 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.834 6.952 -1.236 1.00 0.00 H new ATOM 15 N HIS A 2 -9.150 5.507 1.547 1.00 0.00 N ATOM 16 CA HIS A 2 -7.929 5.517 2.405 1.00 0.00 C ATOM 17 C HIS A 2 -6.739 6.071 1.615 1.00 0.00 C ATOM 18 O HIS A 2 -6.893 6.574 0.519 1.00 0.00 O ATOM 19 CB HIS A 2 -7.695 4.050 2.772 1.00 0.00 C ATOM 20 CG HIS A 2 -7.029 3.948 4.120 1.00 0.00 C ATOM 21 ND1 HIS A 2 -6.808 5.051 4.936 1.00 0.00 N ATOM 22 CD2 HIS A 2 -6.532 2.870 4.811 1.00 0.00 C ATOM 23 CE1 HIS A 2 -6.205 4.613 6.055 1.00 0.00 C ATOM 24 NE2 HIS A 2 -6.012 3.292 6.030 1.00 0.00 N ATOM 0 H HIS A 2 -9.205 4.738 0.879 1.00 0.00 H new ATOM 0 HA HIS A 2 -8.045 6.144 3.289 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -8.645 3.516 2.787 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -7.073 3.573 2.014 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -6.543 1.849 4.461 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -5.912 5.252 6.875 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -5.577 2.716 6.750 1.00 0.00 H new ATOM 32 N VAL A 3 -5.555 5.984 2.157 1.00 0.00 N ATOM 33 CA VAL A 3 -4.365 6.509 1.426 1.00 0.00 C ATOM 34 C VAL A 3 -3.073 6.071 2.122 1.00 0.00 C ATOM 35 O VAL A 3 -2.611 6.705 3.050 1.00 0.00 O ATOM 36 CB VAL A 3 -4.512 8.030 1.472 1.00 0.00 C ATOM 37 CG1 VAL A 3 -4.576 8.495 2.928 1.00 0.00 C ATOM 38 CG2 VAL A 3 -3.311 8.681 0.783 1.00 0.00 C ATOM 0 H VAL A 3 -5.360 5.574 3.070 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.312 6.134 0.404 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.428 8.320 0.957 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.681 9.580 2.959 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.432 8.033 3.420 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.661 8.204 3.443 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.416 9.765 0.816 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.395 8.390 1.297 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.265 8.352 -0.255 1.00 0.00 H new ATOM 48 N CYS A 4 -2.485 4.993 1.679 1.00 0.00 N ATOM 49 CA CYS A 4 -1.222 4.516 2.314 1.00 0.00 C ATOM 50 C CYS A 4 -0.014 5.196 1.662 1.00 0.00 C ATOM 51 O CYS A 4 0.016 5.417 0.468 1.00 0.00 O ATOM 52 CB CYS A 4 -1.191 3.009 2.055 1.00 0.00 C ATOM 53 SG CYS A 4 -2.153 2.156 3.329 1.00 0.00 S ATOM 0 H CYS A 4 -2.824 4.422 0.905 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.183 4.747 3.378 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.600 2.791 1.069 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.162 2.650 2.060 1.00 0.00 H new ATOM 58 N ASP A 5 0.981 5.529 2.438 1.00 0.00 N ATOM 59 CA ASP A 5 2.186 6.193 1.862 1.00 0.00 C ATOM 60 C ASP A 5 1.777 7.443 1.076 1.00 0.00 C ATOM 61 O ASP A 5 1.664 8.521 1.624 1.00 0.00 O ATOM 62 CB ASP A 5 2.805 5.147 0.933 1.00 0.00 C ATOM 63 CG ASP A 5 3.967 5.771 0.158 1.00 0.00 C ATOM 64 OD1 ASP A 5 4.184 6.962 0.310 1.00 0.00 O ATOM 65 OD2 ASP A 5 4.619 5.047 -0.576 1.00 0.00 O ATOM 0 H ASP A 5 1.012 5.370 3.445 1.00 0.00 H new ATOM 0 HA ASP A 5 2.887 6.520 2.630 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.158 4.294 1.513 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.053 4.771 0.240 1.00 0.00 H new ATOM 70 N ASP A 6 1.554 7.308 -0.203 1.00 0.00 N ATOM 71 CA ASP A 6 1.154 8.491 -1.018 1.00 0.00 C ATOM 72 C ASP A 6 0.297 8.047 -2.206 1.00 0.00 C ATOM 73 O ASP A 6 -0.916 8.036 -2.139 1.00 0.00 O ATOM 74 CB ASP A 6 2.470 9.101 -1.504 1.00 0.00 C ATOM 75 CG ASP A 6 3.003 10.076 -0.453 1.00 0.00 C ATOM 76 OD1 ASP A 6 3.656 9.620 0.472 1.00 0.00 O ATOM 77 OD2 ASP A 6 2.751 11.262 -0.590 1.00 0.00 O ATOM 0 H ASP A 6 1.631 6.431 -0.718 1.00 0.00 H new ATOM 0 HA ASP A 6 0.561 9.205 -0.447 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.201 8.314 -1.688 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.315 9.620 -2.450 1.00 0.00 H new ATOM 82 N ASN A 7 0.918 7.677 -3.293 1.00 0.00 N ATOM 83 CA ASN A 7 0.139 7.231 -4.483 1.00 0.00 C ATOM 84 C ASN A 7 -0.576 5.912 -4.179 1.00 0.00 C ATOM 85 O ASN A 7 -0.156 4.855 -4.607 1.00 0.00 O ATOM 86 CB ASN A 7 1.177 7.034 -5.588 1.00 0.00 C ATOM 87 CG ASN A 7 2.319 6.158 -5.070 1.00 0.00 C ATOM 88 OD1 ASN A 7 3.239 6.645 -4.443 1.00 0.00 O ATOM 89 ND2 ASN A 7 2.298 4.874 -5.305 1.00 0.00 N ATOM 0 H ASN A 7 1.931 7.664 -3.408 1.00 0.00 H new ATOM 0 HA ASN A 7 -0.627 7.952 -4.769 1.00 0.00 H new ATOM 0 HB2 ASN A 7 0.713 6.568 -6.457 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.565 8.000 -5.913 1.00 0.00 H new ATOM 0 HD21 ASN A 7 3.053 4.280 -4.962 1.00 0.00 H new ATOM 0 HD22 ASN A 7 1.526 4.464 -5.831 1.00 0.00 H new ATOM 96 N PHE A 8 -1.652 5.965 -3.443 1.00 0.00 N ATOM 97 CA PHE A 8 -2.391 4.714 -3.109 1.00 0.00 C ATOM 98 C PHE A 8 -3.726 5.057 -2.442 1.00 0.00 C ATOM 99 O PHE A 8 -3.890 6.118 -1.874 1.00 0.00 O ATOM 100 CB PHE A 8 -1.476 3.967 -2.137 1.00 0.00 C ATOM 101 CG PHE A 8 -2.046 2.599 -1.847 1.00 0.00 C ATOM 102 CD1 PHE A 8 -3.105 2.459 -0.942 1.00 0.00 C ATOM 103 CD2 PHE A 8 -1.515 1.469 -2.483 1.00 0.00 C ATOM 104 CE1 PHE A 8 -3.632 1.191 -0.672 1.00 0.00 C ATOM 105 CE2 PHE A 8 -2.042 0.200 -2.211 1.00 0.00 C ATOM 106 CZ PHE A 8 -3.101 0.061 -1.306 1.00 0.00 C ATOM 0 H PHE A 8 -2.052 6.821 -3.058 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.622 4.116 -3.990 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.477 3.872 -2.563 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.375 4.533 -1.211 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.515 3.330 -0.452 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -0.699 1.576 -3.183 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.449 1.084 0.026 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -1.631 -0.671 -2.699 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.508 -0.917 -1.097 1.00 0.00 H new ATOM 116 N SER A 9 -4.683 4.172 -2.507 1.00 0.00 N ATOM 117 CA SER A 9 -6.001 4.463 -1.873 1.00 0.00 C ATOM 118 C SER A 9 -6.903 3.227 -1.911 1.00 0.00 C ATOM 119 O SER A 9 -6.826 2.413 -2.809 1.00 0.00 O ATOM 120 CB SER A 9 -6.604 5.588 -2.714 1.00 0.00 C ATOM 121 OG SER A 9 -7.162 5.041 -3.901 1.00 0.00 O ATOM 0 H SER A 9 -4.611 3.265 -2.969 1.00 0.00 H new ATOM 0 HA SER A 9 -5.896 4.743 -0.825 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.373 6.111 -2.145 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.838 6.322 -2.964 1.00 0.00 H new ATOM 0 HG SER A 9 -7.551 5.760 -4.441 1.00 0.00 H new ATOM 127 N CYS A 10 -7.762 3.088 -0.938 1.00 0.00 N ATOM 128 CA CYS A 10 -8.679 1.913 -0.906 1.00 0.00 C ATOM 129 C CYS A 10 -9.892 2.229 -0.023 1.00 0.00 C ATOM 130 O CYS A 10 -9.741 2.616 1.118 1.00 0.00 O ATOM 131 CB CYS A 10 -7.849 0.777 -0.303 1.00 0.00 C ATOM 132 SG CYS A 10 -7.562 -0.495 -1.560 1.00 0.00 S ATOM 0 H CYS A 10 -7.868 3.740 -0.161 1.00 0.00 H new ATOM 0 HA CYS A 10 -9.060 1.651 -1.893 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.898 1.162 0.063 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -8.369 0.347 0.553 1.00 0.00 H new ATOM 137 N PRO A 11 -11.058 2.060 -0.586 1.00 0.00 N ATOM 138 CA PRO A 11 -12.312 2.340 0.159 1.00 0.00 C ATOM 139 C PRO A 11 -12.541 1.283 1.242 1.00 0.00 C ATOM 140 O PRO A 11 -13.543 0.597 1.252 1.00 0.00 O ATOM 141 CB PRO A 11 -13.393 2.263 -0.917 1.00 0.00 C ATOM 142 CG PRO A 11 -12.813 1.390 -1.983 1.00 0.00 C ATOM 143 CD PRO A 11 -11.321 1.595 -1.952 1.00 0.00 C ATOM 0 HA PRO A 11 -12.298 3.300 0.674 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -14.316 1.841 -0.520 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.635 3.252 -1.305 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.063 0.344 -1.804 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.219 1.652 -2.960 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.786 0.671 -2.169 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.003 2.329 -2.692 1.00 0.00 H new ATOM 151 N ALA A 12 -11.617 1.146 2.155 1.00 0.00 N ATOM 152 CA ALA A 12 -11.782 0.132 3.236 1.00 0.00 C ATOM 153 C ALA A 12 -12.255 -1.199 2.648 1.00 0.00 C ATOM 154 O ALA A 12 -12.850 -2.012 3.327 1.00 0.00 O ATOM 155 CB ALA A 12 -12.847 0.713 4.164 1.00 0.00 C ATOM 0 H ALA A 12 -10.756 1.692 2.199 1.00 0.00 H new ATOM 0 HA ALA A 12 -10.847 -0.067 3.760 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -13.026 0.023 4.989 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.503 1.669 4.559 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -13.772 0.862 3.608 1.00 0.00 H new ATOM 161 N GLY A 13 -11.991 -1.431 1.392 1.00 0.00 N ATOM 162 CA GLY A 13 -12.422 -2.711 0.763 1.00 0.00 C ATOM 163 C GLY A 13 -11.202 -3.610 0.563 1.00 0.00 C ATOM 164 O GLY A 13 -11.257 -4.606 -0.131 1.00 0.00 O ATOM 0 H GLY A 13 -11.495 -0.789 0.774 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.157 -3.211 1.394 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.905 -2.515 -0.194 1.00 0.00 H new ATOM 168 N SER A 14 -10.099 -3.264 1.169 1.00 0.00 N ATOM 169 CA SER A 14 -8.869 -4.092 1.020 1.00 0.00 C ATOM 170 C SER A 14 -7.812 -3.639 2.031 1.00 0.00 C ATOM 171 O SER A 14 -8.106 -2.937 2.978 1.00 0.00 O ATOM 172 CB SER A 14 -8.392 -3.840 -0.410 1.00 0.00 C ATOM 173 OG SER A 14 -9.065 -4.729 -1.293 1.00 0.00 O ATOM 0 H SER A 14 -9.997 -2.441 1.763 1.00 0.00 H new ATOM 0 HA SER A 14 -9.053 -5.151 1.203 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.590 -2.807 -0.695 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.314 -3.988 -0.478 1.00 0.00 H new ATOM 0 HG SER A 14 -10.032 -4.584 -1.229 1.00 0.00 H new ATOM 179 N THR A 15 -6.583 -4.034 1.840 1.00 0.00 N ATOM 180 CA THR A 15 -5.513 -3.621 2.793 1.00 0.00 C ATOM 181 C THR A 15 -4.239 -3.250 2.032 1.00 0.00 C ATOM 182 O THR A 15 -4.010 -3.705 0.930 1.00 0.00 O ATOM 183 CB THR A 15 -5.271 -4.844 3.677 1.00 0.00 C ATOM 184 OG1 THR A 15 -5.448 -6.026 2.910 1.00 0.00 O ATOM 185 CG2 THR A 15 -6.260 -4.832 4.842 1.00 0.00 C ATOM 0 H THR A 15 -6.274 -4.623 1.067 1.00 0.00 H new ATOM 0 HA THR A 15 -5.800 -2.747 3.378 1.00 0.00 H new ATOM 0 HB THR A 15 -4.253 -4.817 4.067 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.772 -6.687 3.167 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.089 -5.704 5.474 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.119 -3.925 5.430 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.279 -4.859 4.455 1.00 0.00 H new ATOM 193 N CYS A 16 -3.409 -2.427 2.610 1.00 0.00 N ATOM 194 CA CYS A 16 -2.152 -2.027 1.914 1.00 0.00 C ATOM 195 C CYS A 16 -1.093 -3.122 2.052 1.00 0.00 C ATOM 196 O CYS A 16 -0.447 -3.249 3.073 1.00 0.00 O ATOM 197 CB CYS A 16 -1.695 -0.749 2.620 1.00 0.00 C ATOM 198 SG CYS A 16 -2.928 0.554 2.373 1.00 0.00 S ATOM 0 H CYS A 16 -3.545 -2.014 3.533 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.307 -1.871 0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.559 -0.938 3.685 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.730 -0.430 2.227 1.00 0.00 H new ATOM 203 N SER A 17 -0.906 -3.912 1.030 1.00 0.00 N ATOM 204 CA SER A 17 0.117 -4.994 1.104 1.00 0.00 C ATOM 205 C SER A 17 1.418 -4.440 1.690 1.00 0.00 C ATOM 206 O SER A 17 2.047 -5.055 2.528 1.00 0.00 O ATOM 207 CB SER A 17 0.330 -5.439 -0.341 1.00 0.00 C ATOM 208 OG SER A 17 -0.873 -6.008 -0.840 1.00 0.00 O ATOM 0 H SER A 17 -1.416 -3.855 0.149 1.00 0.00 H new ATOM 0 HA SER A 17 -0.198 -5.821 1.741 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.626 -4.589 -0.956 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.139 -6.167 -0.394 1.00 0.00 H new ATOM 0 HG SER A 17 -1.428 -5.304 -1.235 1.00 0.00 H new ATOM 214 N SER A 18 1.819 -3.278 1.254 1.00 0.00 N ATOM 215 CA SER A 18 3.074 -2.669 1.780 1.00 0.00 C ATOM 216 C SER A 18 4.279 -3.557 1.463 1.00 0.00 C ATOM 217 O SER A 18 4.389 -4.669 1.942 1.00 0.00 O ATOM 218 CB SER A 18 2.865 -2.570 3.290 1.00 0.00 C ATOM 219 OG SER A 18 3.691 -1.537 3.811 1.00 0.00 O ATOM 0 H SER A 18 1.330 -2.721 0.553 1.00 0.00 H new ATOM 0 HA SER A 18 3.275 -1.697 1.329 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.818 -2.361 3.511 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.108 -3.520 3.766 1.00 0.00 H new ATOM 0 HG SER A 18 3.558 -1.469 4.780 1.00 0.00 H new ATOM 225 N ALA A 19 5.187 -3.068 0.665 1.00 0.00 N ATOM 226 CA ALA A 19 6.392 -3.871 0.319 1.00 0.00 C ATOM 227 C ALA A 19 7.636 -2.981 0.372 1.00 0.00 C ATOM 228 O ALA A 19 7.563 -1.821 0.725 1.00 0.00 O ATOM 229 CB ALA A 19 6.143 -4.371 -1.104 1.00 0.00 C ATOM 0 H ALA A 19 5.146 -2.143 0.236 1.00 0.00 H new ATOM 0 HA ALA A 19 6.558 -4.697 1.010 1.00 0.00 H new ATOM 0 HB1 ALA A 19 6.990 -4.973 -1.432 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.238 -4.978 -1.123 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.023 -3.519 -1.773 1.00 0.00 H new ATOM 235 N PHE A 20 8.777 -3.508 0.025 1.00 0.00 N ATOM 236 CA PHE A 20 10.015 -2.677 0.062 1.00 0.00 C ATOM 237 C PHE A 20 10.190 -2.058 1.452 1.00 0.00 C ATOM 238 O PHE A 20 10.158 -0.854 1.613 1.00 0.00 O ATOM 239 CB PHE A 20 9.785 -1.584 -0.983 1.00 0.00 C ATOM 240 CG PHE A 20 10.616 -1.870 -2.211 1.00 0.00 C ATOM 241 CD1 PHE A 20 10.234 -2.889 -3.093 1.00 0.00 C ATOM 242 CD2 PHE A 20 11.765 -1.114 -2.470 1.00 0.00 C ATOM 243 CE1 PHE A 20 11.002 -3.152 -4.234 1.00 0.00 C ATOM 244 CE2 PHE A 20 12.533 -1.376 -3.612 1.00 0.00 C ATOM 245 CZ PHE A 20 12.152 -2.395 -4.493 1.00 0.00 C ATOM 0 H PHE A 20 8.907 -4.472 -0.281 1.00 0.00 H new ATOM 0 HA PHE A 20 10.913 -3.259 -0.145 1.00 0.00 H new ATOM 0 HB2 PHE A 20 8.729 -1.539 -1.249 1.00 0.00 H new ATOM 0 HB3 PHE A 20 10.052 -0.611 -0.570 1.00 0.00 H new ATOM 0 HD1 PHE A 20 9.347 -3.472 -2.893 1.00 0.00 H new ATOM 0 HD2 PHE A 20 12.060 -0.329 -1.790 1.00 0.00 H new ATOM 0 HE1 PHE A 20 10.708 -3.938 -4.914 1.00 0.00 H new ATOM 0 HE2 PHE A 20 13.419 -0.792 -3.813 1.00 0.00 H new ATOM 0 HZ PHE A 20 12.745 -2.598 -5.373 1.00 0.00 H new ATOM 255 N GLY A 21 10.369 -2.870 2.459 1.00 0.00 N ATOM 256 CA GLY A 21 10.539 -2.321 3.835 1.00 0.00 C ATOM 257 C GLY A 21 11.957 -2.604 4.336 1.00 0.00 C ATOM 258 O GLY A 21 12.228 -2.554 5.519 1.00 0.00 O ATOM 0 H GLY A 21 10.405 -3.887 2.389 1.00 0.00 H new ATOM 0 HA2 GLY A 21 10.352 -1.247 3.833 1.00 0.00 H new ATOM 0 HA3 GLY A 21 9.809 -2.771 4.508 1.00 0.00 H new ATOM 262 N PHE A 22 12.865 -2.900 3.446 1.00 0.00 N ATOM 263 CA PHE A 22 14.267 -3.186 3.875 1.00 0.00 C ATOM 264 C PHE A 22 15.155 -1.961 3.634 1.00 0.00 C ATOM 265 O PHE A 22 16.361 -2.021 3.763 1.00 0.00 O ATOM 266 CB PHE A 22 14.715 -4.359 2.997 1.00 0.00 C ATOM 267 CG PHE A 22 15.027 -3.863 1.604 1.00 0.00 C ATOM 268 CD1 PHE A 22 14.015 -3.800 0.637 1.00 0.00 C ATOM 269 CD2 PHE A 22 16.328 -3.463 1.281 1.00 0.00 C ATOM 270 CE1 PHE A 22 14.307 -3.337 -0.652 1.00 0.00 C ATOM 271 CE2 PHE A 22 16.620 -3.000 -0.008 1.00 0.00 C ATOM 272 CZ PHE A 22 15.610 -2.937 -0.974 1.00 0.00 C ATOM 0 H PHE A 22 12.698 -2.956 2.441 1.00 0.00 H new ATOM 0 HA PHE A 22 14.336 -3.421 4.937 1.00 0.00 H new ATOM 0 HB2 PHE A 22 15.595 -4.834 3.430 1.00 0.00 H new ATOM 0 HB3 PHE A 22 13.932 -5.116 2.957 1.00 0.00 H new ATOM 0 HD1 PHE A 22 13.010 -4.108 0.886 1.00 0.00 H new ATOM 0 HD2 PHE A 22 17.108 -3.511 2.026 1.00 0.00 H new ATOM 0 HE1 PHE A 22 13.527 -3.288 -1.398 1.00 0.00 H new ATOM 0 HE2 PHE A 22 17.625 -2.692 -0.256 1.00 0.00 H new ATOM 0 HZ PHE A 22 15.835 -2.580 -1.968 1.00 0.00 H new ATOM 282 N ARG A 23 14.566 -0.852 3.280 1.00 0.00 N ATOM 283 CA ARG A 23 15.373 0.378 3.024 1.00 0.00 C ATOM 284 C ARG A 23 14.491 1.461 2.395 1.00 0.00 C ATOM 285 O ARG A 23 14.757 2.640 2.519 1.00 0.00 O ATOM 286 CB ARG A 23 16.465 -0.057 2.045 1.00 0.00 C ATOM 287 CG ARG A 23 17.841 0.187 2.668 1.00 0.00 C ATOM 288 CD ARG A 23 18.884 0.333 1.557 1.00 0.00 C ATOM 289 NE ARG A 23 19.095 1.800 1.421 1.00 0.00 N ATOM 290 CZ ARG A 23 19.557 2.292 0.304 1.00 0.00 C ATOM 291 NH1 ARG A 23 18.750 2.501 -0.699 1.00 0.00 N ATOM 292 NH2 ARG A 23 20.825 2.574 0.191 1.00 0.00 N ATOM 0 H ARG A 23 13.559 -0.743 3.156 1.00 0.00 H new ATOM 0 HA ARG A 23 15.792 0.796 3.939 1.00 0.00 H new ATOM 0 HB2 ARG A 23 16.348 -1.113 1.800 1.00 0.00 H new ATOM 0 HB3 ARG A 23 16.373 0.499 1.112 1.00 0.00 H new ATOM 0 HG2 ARG A 23 17.820 1.087 3.282 1.00 0.00 H new ATOM 0 HG3 ARG A 23 18.107 -0.641 3.325 1.00 0.00 H new ATOM 0 HD2 ARG A 23 19.812 -0.177 1.816 1.00 0.00 H new ATOM 0 HD3 ARG A 23 18.530 -0.104 0.623 1.00 0.00 H new ATOM 0 HE ARG A 23 18.879 2.421 2.201 1.00 0.00 H new ATOM 0 HH11 ARG A 23 17.758 2.280 -0.610 1.00 0.00 H new ATOM 0 HH12 ARG A 23 19.111 2.886 -1.572 1.00 0.00 H new ATOM 0 HH21 ARG A 23 21.456 2.410 0.976 1.00 0.00 H new ATOM 0 HH22 ARG A 23 21.186 2.959 -0.682 1.00 0.00 H new ATOM 306 N ASN A 24 13.444 1.065 1.721 1.00 0.00 N ATOM 307 CA ASN A 24 12.532 2.057 1.082 1.00 0.00 C ATOM 308 C ASN A 24 13.282 2.905 0.050 1.00 0.00 C ATOM 309 O ASN A 24 13.678 4.022 0.317 1.00 0.00 O ATOM 310 CB ASN A 24 12.016 2.930 2.228 1.00 0.00 C ATOM 311 CG ASN A 24 11.286 2.053 3.247 1.00 0.00 C ATOM 312 OD1 ASN A 24 11.849 1.114 3.773 1.00 0.00 O ATOM 313 ND2 ASN A 24 10.044 2.321 3.549 1.00 0.00 N ATOM 0 H ASN A 24 13.180 0.089 1.585 1.00 0.00 H new ATOM 0 HA ASN A 24 11.719 1.568 0.546 1.00 0.00 H new ATOM 0 HB2 ASN A 24 12.847 3.448 2.707 1.00 0.00 H new ATOM 0 HB3 ASN A 24 11.343 3.695 1.842 1.00 0.00 H new ATOM 0 HD21 ASN A 24 9.547 1.742 4.226 1.00 0.00 H new ATOM 0 HD22 ASN A 24 9.571 3.109 3.108 1.00 0.00 H new ATOM 320 N LEU A 25 13.461 2.386 -1.134 1.00 0.00 N ATOM 321 CA LEU A 25 14.163 3.163 -2.197 1.00 0.00 C ATOM 322 C LEU A 25 13.236 3.328 -3.404 1.00 0.00 C ATOM 323 O LEU A 25 13.653 3.722 -4.475 1.00 0.00 O ATOM 324 CB LEU A 25 15.393 2.331 -2.571 1.00 0.00 C ATOM 325 CG LEU A 25 15.006 0.856 -2.678 1.00 0.00 C ATOM 326 CD1 LEU A 25 15.794 0.202 -3.815 1.00 0.00 C ATOM 327 CD2 LEU A 25 15.333 0.149 -1.361 1.00 0.00 C ATOM 0 H LEU A 25 13.151 1.455 -1.412 1.00 0.00 H new ATOM 0 HA LEU A 25 14.448 4.161 -1.863 1.00 0.00 H new ATOM 0 HB2 LEU A 25 15.804 2.678 -3.519 1.00 0.00 H new ATOM 0 HB3 LEU A 25 16.172 2.459 -1.820 1.00 0.00 H new ATOM 0 HG LEU A 25 13.938 0.774 -2.882 1.00 0.00 H new ATOM 0 HD11 LEU A 25 15.518 -0.850 -3.891 1.00 0.00 H new ATOM 0 HD12 LEU A 25 15.565 0.706 -4.754 1.00 0.00 H new ATOM 0 HD13 LEU A 25 16.862 0.283 -3.611 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.058 -0.903 -1.435 1.00 0.00 H new ATOM 0 HD22 LEU A 25 16.401 0.232 -1.159 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.773 0.614 -0.550 1.00 0.00 H new ATOM 339 N SER A 26 11.977 3.025 -3.232 1.00 0.00 N ATOM 340 CA SER A 26 11.006 3.156 -4.358 1.00 0.00 C ATOM 341 C SER A 26 9.595 2.804 -3.873 1.00 0.00 C ATOM 342 O SER A 26 8.613 3.345 -4.341 1.00 0.00 O ATOM 343 CB SER A 26 11.477 2.152 -5.409 1.00 0.00 C ATOM 344 OG SER A 26 11.352 2.731 -6.703 1.00 0.00 O ATOM 0 H SER A 26 11.577 2.691 -2.355 1.00 0.00 H new ATOM 0 HA SER A 26 10.966 4.170 -4.756 1.00 0.00 H new ATOM 0 HB2 SER A 26 12.514 1.872 -5.222 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.884 1.239 -5.348 1.00 0.00 H new ATOM 0 HG SER A 26 11.655 2.090 -7.379 1.00 0.00 H new ATOM 350 N LEU A 27 9.492 1.901 -2.934 1.00 0.00 N ATOM 351 CA LEU A 27 8.150 1.510 -2.411 1.00 0.00 C ATOM 352 C LEU A 27 7.255 1.015 -3.549 1.00 0.00 C ATOM 353 O LEU A 27 6.853 1.772 -4.410 1.00 0.00 O ATOM 354 CB LEU A 27 7.579 2.787 -1.793 1.00 0.00 C ATOM 355 CG LEU A 27 8.152 2.973 -0.387 1.00 0.00 C ATOM 356 CD1 LEU A 27 7.676 1.831 0.512 1.00 0.00 C ATOM 357 CD2 LEU A 27 9.681 2.964 -0.456 1.00 0.00 C ATOM 0 H LEU A 27 10.281 1.416 -2.506 1.00 0.00 H new ATOM 0 HA LEU A 27 8.212 0.698 -1.687 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.827 3.647 -2.415 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.491 2.728 -1.749 1.00 0.00 H new ATOM 0 HG LEU A 27 7.811 3.924 0.022 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.084 1.963 1.514 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.587 1.835 0.560 1.00 0.00 H new ATOM 0 HD13 LEU A 27 8.017 0.880 0.103 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.091 3.096 0.545 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.021 2.012 -0.865 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.021 3.777 -1.098 1.00 0.00 H new ATOM 369 N VAL A 28 6.940 -0.252 -3.557 1.00 0.00 N ATOM 370 CA VAL A 28 6.070 -0.797 -4.638 1.00 0.00 C ATOM 371 C VAL A 28 5.175 -1.912 -4.088 1.00 0.00 C ATOM 372 O VAL A 28 5.632 -2.994 -3.778 1.00 0.00 O ATOM 373 CB VAL A 28 7.038 -1.353 -5.682 1.00 0.00 C ATOM 374 CG1 VAL A 28 7.857 -2.489 -5.067 1.00 0.00 C ATOM 375 CG2 VAL A 28 6.245 -1.888 -6.876 1.00 0.00 C ATOM 0 H VAL A 28 7.247 -0.933 -2.862 1.00 0.00 H new ATOM 0 HA VAL A 28 5.409 -0.038 -5.057 1.00 0.00 H new ATOM 0 HB VAL A 28 7.709 -0.560 -6.014 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.547 -2.885 -5.812 1.00 0.00 H new ATOM 0 HG12 VAL A 28 8.421 -2.111 -4.215 1.00 0.00 H new ATOM 0 HG13 VAL A 28 7.187 -3.282 -4.735 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.934 -2.285 -7.622 1.00 0.00 H new ATOM 0 HG22 VAL A 28 5.575 -2.681 -6.542 1.00 0.00 H new ATOM 0 HG23 VAL A 28 5.660 -1.080 -7.316 1.00 0.00 H new ATOM 385 N TRP A 29 3.901 -1.655 -3.967 1.00 0.00 N ATOM 386 CA TRP A 29 2.969 -2.698 -3.440 1.00 0.00 C ATOM 387 C TRP A 29 1.555 -2.450 -3.976 1.00 0.00 C ATOM 388 O TRP A 29 1.370 -1.755 -4.955 1.00 0.00 O ATOM 389 CB TRP A 29 3.002 -2.573 -1.906 1.00 0.00 C ATOM 390 CG TRP A 29 3.347 -1.175 -1.495 1.00 0.00 C ATOM 391 CD1 TRP A 29 4.590 -0.642 -1.529 1.00 0.00 C ATOM 392 CD2 TRP A 29 2.466 -0.129 -0.991 1.00 0.00 C ATOM 393 NE1 TRP A 29 4.529 0.664 -1.079 1.00 0.00 N ATOM 394 CE2 TRP A 29 3.241 1.027 -0.736 1.00 0.00 C ATOM 395 CE3 TRP A 29 1.084 -0.072 -0.734 1.00 0.00 C ATOM 396 CZ2 TRP A 29 2.666 2.198 -0.243 1.00 0.00 C ATOM 397 CZ3 TRP A 29 0.502 1.105 -0.237 1.00 0.00 C ATOM 398 CH2 TRP A 29 1.292 2.239 0.007 1.00 0.00 C ATOM 0 H TRP A 29 3.463 -0.767 -4.210 1.00 0.00 H new ATOM 0 HA TRP A 29 3.265 -3.699 -3.753 1.00 0.00 H new ATOM 0 HB2 TRP A 29 2.032 -2.850 -1.493 1.00 0.00 H new ATOM 0 HB3 TRP A 29 3.734 -3.269 -1.495 1.00 0.00 H new ATOM 0 HD1 TRP A 29 5.484 -1.153 -1.854 1.00 0.00 H new ATOM 0 HE1 TRP A 29 5.336 1.284 -1.009 1.00 0.00 H new ATOM 0 HE3 TRP A 29 0.467 -0.939 -0.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 3.279 3.067 -0.056 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -0.560 1.138 -0.041 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.838 3.142 0.388 1.00 0.00 H new ATOM 409 N GLY A 30 0.554 -3.013 -3.352 1.00 0.00 N ATOM 410 CA GLY A 30 -0.837 -2.799 -3.847 1.00 0.00 C ATOM 411 C GLY A 30 -1.839 -3.027 -2.713 1.00 0.00 C ATOM 412 O GLY A 30 -1.471 -3.187 -1.566 1.00 0.00 O ATOM 0 H GLY A 30 0.638 -3.607 -2.527 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -0.941 -1.786 -4.237 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.047 -3.481 -4.671 1.00 0.00 H new ATOM 416 N CYS A 31 -3.107 -3.042 -3.030 1.00 0.00 N ATOM 417 CA CYS A 31 -4.142 -3.257 -1.979 1.00 0.00 C ATOM 418 C CYS A 31 -4.602 -4.719 -1.982 1.00 0.00 C ATOM 419 O CYS A 31 -4.716 -5.339 -3.021 1.00 0.00 O ATOM 420 CB CYS A 31 -5.298 -2.333 -2.370 1.00 0.00 C ATOM 421 SG CYS A 31 -5.949 -1.513 -0.892 1.00 0.00 S ATOM 0 H CYS A 31 -3.470 -2.914 -3.974 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.767 -3.043 -0.978 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.955 -1.589 -3.089 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.087 -2.907 -2.857 1.00 0.00 H new ATOM 426 N SER A 32 -4.873 -5.274 -0.831 1.00 0.00 N ATOM 427 CA SER A 32 -5.332 -6.693 -0.777 1.00 0.00 C ATOM 428 C SER A 32 -6.793 -6.756 -0.325 1.00 0.00 C ATOM 429 O SER A 32 -7.200 -6.035 0.563 1.00 0.00 O ATOM 430 CB SER A 32 -4.424 -7.371 0.250 1.00 0.00 C ATOM 431 OG SER A 32 -4.073 -8.668 -0.216 1.00 0.00 O ATOM 0 H SER A 32 -4.797 -4.807 0.073 1.00 0.00 H new ATOM 0 HA SER A 32 -5.276 -7.181 -1.750 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.526 -6.774 0.409 1.00 0.00 H new ATOM 0 HB3 SER A 32 -4.933 -7.443 1.211 1.00 0.00 H new ATOM 0 HG SER A 32 -3.490 -9.104 0.439 1.00 0.00 H new ATOM 437 N PRO A 33 -7.536 -7.622 -0.960 1.00 0.00 N ATOM 438 CA PRO A 33 -8.972 -7.786 -0.625 1.00 0.00 C ATOM 439 C PRO A 33 -9.134 -8.523 0.709 1.00 0.00 C ATOM 440 O PRO A 33 -8.706 -9.650 0.863 1.00 0.00 O ATOM 441 CB PRO A 33 -9.514 -8.624 -1.779 1.00 0.00 C ATOM 442 CG PRO A 33 -8.330 -9.367 -2.311 1.00 0.00 C ATOM 443 CD PRO A 33 -7.112 -8.520 -2.039 1.00 0.00 C ATOM 0 HA PRO A 33 -9.495 -6.837 -0.510 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.289 -9.310 -1.438 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.962 -7.994 -2.547 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -8.238 -10.340 -1.828 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -8.440 -9.551 -3.380 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -6.261 -9.131 -1.738 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -6.808 -7.963 -2.925 1.00 0.00 H new ATOM 451 N VAL A 34 -9.750 -7.894 1.673 1.00 0.00 N ATOM 452 CA VAL A 34 -9.941 -8.557 2.996 1.00 0.00 C ATOM 453 C VAL A 34 -10.837 -9.790 2.850 1.00 0.00 C ATOM 454 O VAL A 34 -10.784 -10.706 3.647 1.00 0.00 O ATOM 455 CB VAL A 34 -10.622 -7.503 3.870 1.00 0.00 C ATOM 456 CG1 VAL A 34 -12.049 -7.268 3.367 1.00 0.00 C ATOM 457 CG2 VAL A 34 -10.669 -7.996 5.318 1.00 0.00 C ATOM 0 H VAL A 34 -10.129 -6.950 1.602 1.00 0.00 H new ATOM 0 HA VAL A 34 -8.999 -8.900 3.424 1.00 0.00 H new ATOM 0 HB VAL A 34 -10.060 -6.571 3.820 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -12.535 -6.517 3.990 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -12.018 -6.919 2.335 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -12.611 -8.201 3.418 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.154 -7.246 5.942 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -11.232 -8.928 5.367 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -9.654 -8.166 5.678 1.00 0.00 H new ATOM 467 N GLU A 35 -11.662 -9.821 1.839 1.00 0.00 N ATOM 468 CA GLU A 35 -12.562 -10.995 1.645 1.00 0.00 C ATOM 469 C GLU A 35 -12.988 -11.097 0.178 1.00 0.00 C ATOM 470 O GLU A 35 -12.127 -11.334 -0.654 1.00 0.00 O ATOM 471 CB GLU A 35 -13.774 -10.713 2.535 1.00 0.00 C ATOM 472 CG GLU A 35 -14.139 -11.975 3.321 1.00 0.00 C ATOM 473 CD GLU A 35 -13.566 -11.880 4.737 1.00 0.00 C ATOM 474 OE1 GLU A 35 -14.143 -11.167 5.542 1.00 0.00 O ATOM 475 OE2 GLU A 35 -12.561 -12.522 4.992 1.00 0.00 O ATOM 476 OXT GLU A 35 -14.167 -10.937 -0.089 1.00 0.00 O ATOM 0 H GLU A 35 -11.752 -9.085 1.139 1.00 0.00 H new ATOM 0 HA GLU A 35 -12.076 -11.936 1.901 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -13.551 -9.896 3.222 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -14.620 -10.395 1.925 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -15.222 -12.089 3.363 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -13.745 -12.857 2.816 1.00 0.00 H new TER 483 GLU A 35