USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 478 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 ALA N :NH3+ -116:sc= 0.0945 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 147:sc= 0.0057 USER MOD Single : A 9 HIS :FLIP no HD1:sc= -0.236 F(o=-1.3,f=-0.24) USER MOD Single : A 12 SER OG : rot 180:sc= 0.122 USER MOD Single : A 13 HIS : no HD1:sc= -0.163 X(o=-0.16,f=-0.052) USER MOD Single : A 16 HIS : no HD1:sc= -0.214 X(o=-0.21,f=-0.054) USER MOD Single : A 17 SER OG : rot 167:sc= 0.027 USER MOD Single : A 23 MET CE :methyl -170:sc= 0 (180deg=-0.0211) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.209 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.0064) USER MOD Single : A 46 GLN : amide:sc= -0.35 K(o=-0.35,f=-2) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0.00856 USER MOD Single : A 50 HIS : no HE2:sc= -0.164 K(o=-0.16,f=-2.4!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 THR OG1 : rot -41:sc= 0.725 USER MOD Single : A 63 THR OG1 : rot 180:sc= -0.0845 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.555 -1.756 -3.667 1.00 21.25 N ATOM 2 CA ALA A 1 3.335 -2.071 -2.932 1.00 63.31 C ATOM 3 C ALA A 1 2.591 -3.235 -3.577 1.00 25.44 C ATOM 4 O ALA A 1 2.834 -3.575 -4.735 1.00 14.03 O ATOM 5 CB ALA A 1 2.436 -0.846 -2.853 1.00 70.14 C ATOM 0 H1 ALA A 1 5.381 -1.932 -3.060 1.00 21.25 H new ATOM 0 H2 ALA A 1 4.614 -2.356 -4.515 1.00 21.25 H new ATOM 0 H3 ALA A 1 4.541 -0.756 -3.951 1.00 21.25 H new ATOM 0 HA ALA A 1 3.615 -2.368 -1.921 1.00 63.31 H new ATOM 0 HB1 ALA A 1 1.529 -1.095 -2.302 1.00 70.14 H new ATOM 0 HB2 ALA A 1 2.962 -0.041 -2.340 1.00 70.14 H new ATOM 0 HB3 ALA A 1 2.171 -0.523 -3.860 1.00 70.14 H new ATOM 11 N LYS A 2 1.684 -3.843 -2.822 1.00 52.44 N ATOM 12 CA LYS A 2 0.903 -4.970 -3.319 1.00 74.11 C ATOM 13 C LYS A 2 -0.470 -4.510 -3.799 1.00 52.34 C ATOM 14 O LYS A 2 -1.027 -5.069 -4.743 1.00 70.11 O ATOM 15 CB LYS A 2 0.744 -6.029 -2.226 1.00 63.21 C ATOM 16 CG LYS A 2 1.749 -7.163 -2.329 1.00 32.32 C ATOM 17 CD LYS A 2 1.720 -8.047 -1.093 1.00 65.15 C ATOM 18 CE LYS A 2 0.931 -9.324 -1.340 1.00 63.11 C ATOM 19 NZ LYS A 2 1.048 -10.278 -0.202 1.00 21.03 N1+ ATOM 0 H LYS A 2 1.471 -3.574 -1.861 1.00 52.44 H new ATOM 0 HA LYS A 2 1.437 -5.406 -4.163 1.00 74.11 H new ATOM 0 HB2 LYS A 2 0.846 -5.552 -1.251 1.00 63.21 H new ATOM 0 HB3 LYS A 2 -0.264 -6.442 -2.275 1.00 63.21 H new ATOM 0 HG2 LYS A 2 1.532 -7.764 -3.212 1.00 32.32 H new ATOM 0 HG3 LYS A 2 2.750 -6.752 -2.461 1.00 32.32 H new ATOM 0 HD2 LYS A 2 2.739 -8.299 -0.800 1.00 65.15 H new ATOM 0 HD3 LYS A 2 1.276 -7.499 -0.262 1.00 65.15 H new ATOM 0 HE2 LYS A 2 -0.118 -9.077 -1.500 1.00 63.11 H new ATOM 0 HE3 LYS A 2 1.289 -9.801 -2.252 1.00 63.11 H new ATOM 0 HZ1 LYS A 2 0.496 -11.135 -0.409 1.00 21.03 H new ATOM 0 HZ2 LYS A 2 2.047 -10.534 -0.065 1.00 21.03 H new ATOM 0 HZ3 LYS A 2 0.683 -9.832 0.664 1.00 21.03 H new ATOM 33 N ALA A 3 -1.009 -3.487 -3.143 1.00 64.25 N ATOM 34 CA ALA A 3 -2.316 -2.950 -3.506 1.00 31.33 C ATOM 35 C ALA A 3 -2.230 -2.112 -4.776 1.00 23.32 C ATOM 36 O ALA A 3 -1.307 -1.315 -4.946 1.00 25.12 O ATOM 37 CB ALA A 3 -2.882 -2.123 -2.362 1.00 61.53 C ATOM 0 H ALA A 3 -0.561 -3.014 -2.358 1.00 64.25 H new ATOM 0 HA ALA A 3 -2.986 -3.788 -3.700 1.00 31.33 H new ATOM 0 HB1 ALA A 3 -3.857 -1.728 -2.646 1.00 61.53 H new ATOM 0 HB2 ALA A 3 -2.988 -2.751 -1.477 1.00 61.53 H new ATOM 0 HB3 ALA A 3 -2.206 -1.297 -2.142 1.00 61.53 H new ATOM 43 N CYS A 4 -3.199 -2.298 -5.668 1.00 53.13 N ATOM 44 CA CYS A 4 -3.233 -1.559 -6.925 1.00 52.33 C ATOM 45 C CYS A 4 -4.214 -0.392 -6.842 1.00 70.01 C ATOM 46 O CYS A 4 -4.772 -0.108 -5.782 1.00 73.21 O ATOM 47 CB CYS A 4 -3.624 -2.488 -8.076 1.00 32.33 C ATOM 48 SG CYS A 4 -5.291 -3.207 -7.918 1.00 22.35 S ATOM 0 H CYS A 4 -3.970 -2.954 -5.543 1.00 53.13 H new ATOM 0 HA CYS A 4 -2.236 -1.161 -7.112 1.00 52.33 H new ATOM 0 HB2 CYS A 4 -3.567 -1.933 -9.012 1.00 32.33 H new ATOM 0 HB3 CYS A 4 -2.896 -3.297 -8.140 1.00 32.33 H new ATOM 53 N THR A 5 -4.418 0.281 -7.970 1.00 60.13 N ATOM 54 CA THR A 5 -5.330 1.418 -8.027 1.00 64.22 C ATOM 55 C THR A 5 -6.585 1.076 -8.822 1.00 53.22 C ATOM 56 O THR A 5 -6.698 1.379 -10.010 1.00 44.11 O ATOM 57 CB THR A 5 -4.654 2.648 -8.661 1.00 11.31 C ATOM 58 OG1 THR A 5 -3.388 2.887 -8.036 1.00 22.42 O ATOM 59 CG2 THR A 5 -5.534 3.881 -8.520 1.00 64.43 C ATOM 0 H THR A 5 -3.965 0.059 -8.856 1.00 60.13 H new ATOM 0 HA THR A 5 -5.607 1.654 -6.999 1.00 64.22 H new ATOM 0 HB THR A 5 -4.504 2.447 -9.722 1.00 11.31 H new ATOM 0 HG1 THR A 5 -2.761 3.250 -8.696 1.00 22.42 H new ATOM 0 HG21 THR A 5 -5.036 4.737 -8.975 1.00 64.43 H new ATOM 0 HG22 THR A 5 -6.487 3.707 -9.020 1.00 64.43 H new ATOM 0 HG23 THR A 5 -5.711 4.083 -7.464 1.00 64.43 H new ATOM 67 N PRO A 6 -7.553 0.431 -8.153 1.00 54.44 N ATOM 68 CA PRO A 6 -8.818 0.035 -8.779 1.00 32.01 C ATOM 69 C PRO A 6 -9.704 1.234 -9.100 1.00 63.21 C ATOM 70 O PRO A 6 -9.282 2.384 -8.972 1.00 63.10 O ATOM 71 CB PRO A 6 -9.478 -0.847 -7.715 1.00 55.40 C ATOM 72 CG PRO A 6 -8.893 -0.387 -6.425 1.00 74.41 C ATOM 73 CD PRO A 6 -7.485 0.038 -6.736 1.00 62.15 C ATOM 0 HA PRO A 6 -8.662 -0.468 -9.733 1.00 32.01 H new ATOM 0 HB2 PRO A 6 -10.562 -0.731 -7.722 1.00 55.40 H new ATOM 0 HB3 PRO A 6 -9.269 -1.902 -7.890 1.00 55.40 H new ATOM 0 HG2 PRO A 6 -9.468 0.441 -6.009 1.00 74.41 H new ATOM 0 HG3 PRO A 6 -8.905 -1.187 -5.684 1.00 74.41 H new ATOM 0 HD2 PRO A 6 -7.166 0.867 -6.104 1.00 62.15 H new ATOM 0 HD3 PRO A 6 -6.776 -0.774 -6.578 1.00 62.15 H new ATOM 81 N LEU A 7 -10.935 0.957 -9.518 1.00 22.22 N ATOM 82 CA LEU A 7 -11.883 2.013 -9.858 1.00 75.40 C ATOM 83 C LEU A 7 -12.248 2.834 -8.625 1.00 30.53 C ATOM 84 O LEU A 7 -12.373 2.298 -7.523 1.00 55.12 O ATOM 85 CB LEU A 7 -13.145 1.413 -10.478 1.00 3.31 C ATOM 86 CG LEU A 7 -13.902 2.308 -11.459 1.00 43.32 C ATOM 87 CD1 LEU A 7 -13.148 2.413 -12.777 1.00 12.44 C ATOM 88 CD2 LEU A 7 -15.309 1.778 -11.689 1.00 1.31 C ATOM 0 H LEU A 7 -11.300 0.011 -9.629 1.00 22.22 H new ATOM 0 HA LEU A 7 -11.409 2.673 -10.584 1.00 75.40 H new ATOM 0 HB2 LEU A 7 -12.870 0.493 -10.994 1.00 3.31 H new ATOM 0 HB3 LEU A 7 -13.825 1.135 -9.672 1.00 3.31 H new ATOM 0 HG LEU A 7 -13.978 3.306 -11.026 1.00 43.32 H new ATOM 0 HD11 LEU A 7 -13.702 3.054 -13.463 1.00 12.44 H new ATOM 0 HD12 LEU A 7 -12.161 2.840 -12.599 1.00 12.44 H new ATOM 0 HD13 LEU A 7 -13.040 1.421 -13.215 1.00 12.44 H new ATOM 0 HD21 LEU A 7 -15.833 2.428 -12.390 1.00 1.31 H new ATOM 0 HD22 LEU A 7 -15.255 0.770 -12.100 1.00 1.31 H new ATOM 0 HD23 LEU A 7 -15.849 1.756 -10.742 1.00 1.31 H new ATOM 100 N LEU A 8 -12.423 4.137 -8.818 1.00 51.05 N ATOM 101 CA LEU A 8 -12.777 5.033 -7.723 1.00 40.14 C ATOM 102 C LEU A 8 -11.650 5.113 -6.700 1.00 4.43 C ATOM 103 O LEU A 8 -11.872 4.939 -5.501 1.00 30.13 O ATOM 104 CB LEU A 8 -14.064 4.557 -7.045 1.00 72.31 C ATOM 105 CG LEU A 8 -15.181 4.087 -7.979 1.00 12.42 C ATOM 106 CD1 LEU A 8 -16.360 3.561 -7.177 1.00 45.40 C ATOM 107 CD2 LEU A 8 -15.618 5.219 -8.897 1.00 63.03 C ATOM 0 H LEU A 8 -12.325 4.597 -9.723 1.00 51.05 H new ATOM 0 HA LEU A 8 -12.938 6.028 -8.137 1.00 40.14 H new ATOM 0 HB2 LEU A 8 -13.814 3.739 -6.370 1.00 72.31 H new ATOM 0 HB3 LEU A 8 -14.450 5.371 -6.431 1.00 72.31 H new ATOM 0 HG LEU A 8 -14.797 3.274 -8.596 1.00 12.42 H new ATOM 0 HD11 LEU A 8 -17.145 3.231 -7.858 1.00 45.40 H new ATOM 0 HD12 LEU A 8 -16.036 2.721 -6.562 1.00 45.40 H new ATOM 0 HD13 LEU A 8 -16.746 4.353 -6.535 1.00 45.40 H new ATOM 0 HD21 LEU A 8 -16.413 4.868 -9.555 1.00 63.03 H new ATOM 0 HD22 LEU A 8 -15.985 6.052 -8.298 1.00 63.03 H new ATOM 0 HD23 LEU A 8 -14.770 5.549 -9.497 1.00 63.03 H new ATOM 119 N HIS A 9 -10.440 5.383 -7.180 1.00 61.34 N ATOM 120 CA HIS A 9 -9.278 5.490 -6.305 1.00 23.40 C ATOM 121 C HIS A 9 -8.306 6.548 -6.821 1.00 11.43 C ATOM 122 O HIS A 9 -8.407 6.992 -7.964 1.00 10.21 O ATOM 123 CB HIS A 9 -8.568 4.140 -6.196 1.00 2.14 C ATOM 124 CG HIS A 9 -9.062 3.293 -5.064 1.00 10.32 C ATOM 125 ND1 HIS A 9 -10.234 2.638 -4.896 1.00 41.23 N flip ATOM 126 CD2 HIS A 9 -8.318 3.045 -3.930 1.00 41.42 C flip ATOM 127 CE1 HIS A 9 -10.178 2.010 -3.675 1.00 33.32 C flip ATOM 128 NE2 HIS A 9 -9.011 2.271 -3.114 1.00 43.32 N flip ATOM 0 H HIS A 9 -10.239 5.532 -8.169 1.00 61.34 H new ATOM 0 HA HIS A 9 -9.625 5.790 -5.316 1.00 23.40 H new ATOM 0 HB2 HIS A 9 -8.697 3.594 -7.131 1.00 2.14 H new ATOM 0 HB3 HIS A 9 -7.499 4.310 -6.072 1.00 2.14 H new ATOM 0 HD2 HIS A 9 -7.325 3.424 -3.739 1.00 41.42 H new ATOM 0 HE1 HIS A 9 -10.960 1.402 -3.244 1.00 33.32 H new ATOM 0 HE2 HIS A 9 -8.698 1.932 -2.204 1.00 43.32 H new ATOM 136 N ASP A 10 -7.368 6.948 -5.970 1.00 21.22 N ATOM 137 CA ASP A 10 -6.378 7.953 -6.339 1.00 11.11 C ATOM 138 C ASP A 10 -5.451 7.428 -7.431 1.00 23.51 C ATOM 139 O ASP A 10 -4.650 6.522 -7.197 1.00 40.04 O ATOM 140 CB ASP A 10 -5.562 8.369 -5.115 1.00 43.23 C ATOM 141 CG ASP A 10 -6.405 9.065 -4.066 1.00 63.15 C ATOM 142 OD1 ASP A 10 -7.017 10.105 -4.390 1.00 1.34 O ATOM 143 OD2 ASP A 10 -6.455 8.571 -2.919 1.00 64.55 O1- ATOM 0 H ASP A 10 -7.272 6.591 -5.019 1.00 21.22 H new ATOM 0 HA ASP A 10 -6.907 8.824 -6.726 1.00 11.11 H new ATOM 0 HB2 ASP A 10 -5.096 7.487 -4.676 1.00 43.23 H new ATOM 0 HB3 ASP A 10 -4.756 9.033 -5.428 1.00 43.23 H new ATOM 148 N CYS A 11 -5.564 8.002 -8.623 1.00 14.53 N ATOM 149 CA CYS A 11 -4.738 7.592 -9.752 1.00 71.42 C ATOM 150 C CYS A 11 -3.790 8.713 -10.169 1.00 22.31 C ATOM 151 O CYS A 11 -3.093 8.608 -11.178 1.00 13.31 O ATOM 152 CB CYS A 11 -5.619 7.187 -10.936 1.00 21.42 C ATOM 153 SG CYS A 11 -6.363 8.593 -11.823 1.00 44.44 S ATOM 0 H CYS A 11 -6.221 8.754 -8.833 1.00 14.53 H new ATOM 0 HA CYS A 11 -4.143 6.734 -9.441 1.00 71.42 H new ATOM 0 HB2 CYS A 11 -5.022 6.604 -11.637 1.00 21.42 H new ATOM 0 HB3 CYS A 11 -6.415 6.535 -10.577 1.00 21.42 H new ATOM 158 N SER A 12 -3.771 9.786 -9.383 1.00 11.31 N ATOM 159 CA SER A 12 -2.912 10.928 -9.672 1.00 72.32 C ATOM 160 C SER A 12 -1.475 10.479 -9.922 1.00 5.00 C ATOM 161 O SER A 12 -0.848 10.882 -10.901 1.00 64.15 O ATOM 162 CB SER A 12 -2.952 11.928 -8.515 1.00 3.54 C ATOM 163 OG SER A 12 -4.012 11.632 -7.622 1.00 62.32 O ATOM 0 H SER A 12 -4.340 9.888 -8.543 1.00 11.31 H new ATOM 0 HA SER A 12 -3.285 11.412 -10.575 1.00 72.32 H new ATOM 0 HB2 SER A 12 -2.003 11.906 -7.978 1.00 3.54 H new ATOM 0 HB3 SER A 12 -3.074 12.938 -8.907 1.00 3.54 H new ATOM 0 HG SER A 12 -4.015 12.284 -6.890 1.00 62.32 H new ATOM 169 N HIS A 13 -0.961 9.641 -9.028 1.00 4.34 N ATOM 170 CA HIS A 13 0.402 9.135 -9.151 1.00 2.24 C ATOM 171 C HIS A 13 0.419 7.788 -9.866 1.00 12.33 C ATOM 172 O HIS A 13 1.395 7.041 -9.781 1.00 1.15 O ATOM 173 CB HIS A 13 1.045 9.000 -7.770 1.00 32.34 C ATOM 174 CG HIS A 13 1.705 10.256 -7.291 1.00 52.22 C ATOM 175 ND1 HIS A 13 2.316 10.364 -6.059 1.00 71.50 N ATOM 176 CD2 HIS A 13 1.850 11.463 -7.887 1.00 15.22 C ATOM 177 CE1 HIS A 13 2.806 11.582 -5.918 1.00 13.24 C ATOM 178 NE2 HIS A 13 2.537 12.269 -7.014 1.00 13.43 N ATOM 0 H HIS A 13 -1.467 9.298 -8.211 1.00 4.34 H new ATOM 0 HA HIS A 13 0.976 9.848 -9.743 1.00 2.24 H new ATOM 0 HB2 HIS A 13 0.282 8.703 -7.050 1.00 32.34 H new ATOM 0 HB3 HIS A 13 1.784 8.199 -7.799 1.00 32.34 H new ATOM 0 HD2 HIS A 13 1.492 11.740 -8.867 1.00 15.22 H new ATOM 0 HE1 HIS A 13 3.336 11.953 -5.054 1.00 13.24 H new ATOM 0 HE2 HIS A 13 2.798 13.240 -7.184 1.00 13.43 H new ATOM 186 N ASP A 14 -0.665 7.484 -10.571 1.00 31.12 N ATOM 187 CA ASP A 14 -0.774 6.227 -11.302 1.00 53.21 C ATOM 188 C ASP A 14 -1.660 6.390 -12.533 1.00 3.22 C ATOM 189 O ASP A 14 -2.887 6.345 -12.438 1.00 63.53 O ATOM 190 CB ASP A 14 -1.338 5.132 -10.395 1.00 55.50 C ATOM 191 CG ASP A 14 -0.253 4.402 -9.626 1.00 14.23 C ATOM 192 OD1 ASP A 14 0.865 4.264 -10.165 1.00 73.35 O ATOM 193 OD2 ASP A 14 -0.524 3.970 -8.487 1.00 75.23 O1- ATOM 0 H ASP A 14 -1.481 8.091 -10.652 1.00 31.12 H new ATOM 0 HA ASP A 14 0.225 5.938 -11.630 1.00 53.21 H new ATOM 0 HB2 ASP A 14 -2.043 5.574 -9.691 1.00 55.50 H new ATOM 0 HB3 ASP A 14 -1.896 4.416 -10.998 1.00 55.50 H new ATOM 198 N ARG A 15 -1.030 6.580 -13.688 1.00 64.03 N ATOM 199 CA ARG A 15 -1.760 6.752 -14.937 1.00 4.32 C ATOM 200 C ARG A 15 -2.294 5.415 -15.445 1.00 4.41 C ATOM 201 O ARG A 15 -3.490 5.136 -15.353 1.00 43.02 O ATOM 202 CB ARG A 15 -0.859 7.389 -15.997 1.00 74.20 C ATOM 203 CG ARG A 15 -0.354 8.770 -15.617 1.00 72.23 C ATOM 204 CD ARG A 15 0.969 9.087 -16.297 1.00 3.00 C ATOM 205 NE ARG A 15 2.104 8.510 -15.581 1.00 2.51 N ATOM 206 CZ ARG A 15 2.606 9.024 -14.464 1.00 10.11 C ATOM 207 NH1 ARG A 15 2.076 10.118 -13.937 1.00 41.30 N1+ ATOM 208 NH2 ARG A 15 3.640 8.441 -13.870 1.00 12.33 N ATOM 0 H ARG A 15 -0.015 6.619 -13.784 1.00 64.03 H new ATOM 0 HA ARG A 15 -2.606 7.412 -14.745 1.00 4.32 H new ATOM 0 HB2 ARG A 15 -0.005 6.736 -16.176 1.00 74.20 H new ATOM 0 HB3 ARG A 15 -1.409 7.458 -16.935 1.00 74.20 H new ATOM 0 HG2 ARG A 15 -1.096 9.519 -15.895 1.00 72.23 H new ATOM 0 HG3 ARG A 15 -0.232 8.829 -14.535 1.00 72.23 H new ATOM 0 HD2 ARG A 15 0.952 8.706 -17.318 1.00 3.00 H new ATOM 0 HD3 ARG A 15 1.093 10.168 -16.363 1.00 3.00 H new ATOM 0 HE ARG A 15 2.534 7.666 -15.960 1.00 2.51 H new ATOM 0 HH11 ARG A 15 1.280 10.568 -14.389 1.00 41.30 H new ATOM 0 HH12 ARG A 15 2.464 10.510 -13.079 1.00 41.30 H new ATOM 0 HH21 ARG A 15 4.050 7.598 -14.271 1.00 12.33 H new ATOM 0 HH22 ARG A 15 4.025 8.836 -13.012 1.00 12.33 H new ATOM 222 N HIS A 16 -1.398 4.591 -15.979 1.00 60.52 N ATOM 223 CA HIS A 16 -1.778 3.283 -16.501 1.00 71.22 C ATOM 224 C HIS A 16 -1.434 2.180 -15.504 1.00 51.21 C ATOM 225 O HIS A 16 -1.178 1.039 -15.889 1.00 53.24 O ATOM 226 CB HIS A 16 -1.076 3.018 -17.833 1.00 2.14 C ATOM 227 CG HIS A 16 -1.814 3.563 -19.018 1.00 60.33 C ATOM 228 ND1 HIS A 16 -1.307 3.533 -20.300 1.00 63.05 N ATOM 229 CD2 HIS A 16 -3.029 4.152 -19.109 1.00 10.22 C ATOM 230 CE1 HIS A 16 -2.178 4.082 -21.128 1.00 13.22 C ATOM 231 NE2 HIS A 16 -3.231 4.465 -20.431 1.00 11.21 N ATOM 0 H HIS A 16 -0.404 4.806 -16.062 1.00 60.52 H new ATOM 0 HA HIS A 16 -2.856 3.282 -16.661 1.00 71.22 H new ATOM 0 HB2 HIS A 16 -0.079 3.458 -17.803 1.00 2.14 H new ATOM 0 HB3 HIS A 16 -0.947 1.943 -17.959 1.00 2.14 H new ATOM 0 HD2 HIS A 16 -3.712 4.341 -18.294 1.00 10.22 H new ATOM 0 HE1 HIS A 16 -2.050 4.198 -22.194 1.00 13.22 H new ATOM 0 HE2 HIS A 16 -4.061 4.920 -20.812 1.00 11.21 H new ATOM 239 N SER A 17 -1.432 2.529 -14.221 1.00 52.33 N ATOM 240 CA SER A 17 -1.116 1.570 -13.169 1.00 12.24 C ATOM 241 C SER A 17 -2.389 0.976 -12.575 1.00 10.50 C ATOM 242 O SER A 17 -2.341 0.007 -11.817 1.00 72.04 O ATOM 243 CB SER A 17 -0.291 2.240 -12.069 1.00 1.43 C ATOM 244 OG SER A 17 1.097 2.131 -12.334 1.00 40.44 O ATOM 0 H SER A 17 -1.646 3.468 -13.885 1.00 52.33 H new ATOM 0 HA SER A 17 -0.531 0.763 -13.611 1.00 12.24 H new ATOM 0 HB2 SER A 17 -0.568 3.291 -11.992 1.00 1.43 H new ATOM 0 HB3 SER A 17 -0.518 1.779 -11.108 1.00 1.43 H new ATOM 0 HG SER A 17 1.592 2.734 -11.740 1.00 40.44 H new ATOM 250 N CYS A 18 -3.528 1.564 -12.926 1.00 11.54 N ATOM 251 CA CYS A 18 -4.816 1.095 -12.428 1.00 21.42 C ATOM 252 C CYS A 18 -4.970 -0.406 -12.649 1.00 75.02 C ATOM 253 O CYS A 18 -4.327 -0.986 -13.525 1.00 62.43 O ATOM 254 CB CYS A 18 -5.956 1.844 -13.120 1.00 4.54 C ATOM 255 SG CYS A 18 -6.428 3.401 -12.302 1.00 3.52 S ATOM 0 H CYS A 18 -3.585 2.366 -13.553 1.00 11.54 H new ATOM 0 HA CYS A 18 -4.858 1.292 -11.357 1.00 21.42 H new ATOM 0 HB2 CYS A 18 -5.663 2.060 -14.147 1.00 4.54 H new ATOM 0 HB3 CYS A 18 -6.828 1.192 -13.168 1.00 4.54 H new ATOM 260 N CYS A 19 -5.829 -1.031 -11.850 1.00 14.01 N ATOM 261 CA CYS A 19 -6.069 -2.465 -11.956 1.00 14.12 C ATOM 262 C CYS A 19 -6.764 -2.804 -13.272 1.00 4.11 C ATOM 263 O CYS A 19 -7.462 -1.970 -13.850 1.00 63.21 O ATOM 264 CB CYS A 19 -6.918 -2.950 -10.779 1.00 64.14 C ATOM 265 SG CYS A 19 -6.355 -2.342 -9.156 1.00 44.12 S ATOM 0 H CYS A 19 -6.371 -0.566 -11.122 1.00 14.01 H new ATOM 0 HA CYS A 19 -5.104 -2.972 -11.933 1.00 14.12 H new ATOM 0 HB2 CYS A 19 -7.950 -2.635 -10.935 1.00 64.14 H new ATOM 0 HB3 CYS A 19 -6.915 -4.040 -10.768 1.00 64.14 H new ATOM 270 N ARG A 20 -6.567 -4.033 -13.739 1.00 63.15 N ATOM 271 CA ARG A 20 -7.173 -4.482 -14.986 1.00 50.20 C ATOM 272 C ARG A 20 -8.632 -4.876 -14.772 1.00 71.41 C ATOM 273 O ARG A 20 -9.021 -5.279 -13.677 1.00 52.45 O ATOM 274 CB ARG A 20 -6.393 -5.666 -15.560 1.00 51.04 C ATOM 275 CG ARG A 20 -6.943 -6.174 -16.883 1.00 31.45 C ATOM 276 CD ARG A 20 -5.987 -7.156 -17.543 1.00 23.13 C ATOM 277 NE ARG A 20 -6.433 -8.538 -17.394 1.00 3.25 N ATOM 278 CZ ARG A 20 -6.004 -9.535 -18.159 1.00 61.34 C ATOM 279 NH1 ARG A 20 -5.122 -9.304 -19.122 1.00 2.35 N1+ ATOM 280 NH2 ARG A 20 -6.457 -10.768 -17.962 1.00 71.55 N ATOM 0 H ARG A 20 -5.993 -4.735 -13.272 1.00 63.15 H new ATOM 0 HA ARG A 20 -7.139 -3.655 -15.695 1.00 50.20 H new ATOM 0 HB2 ARG A 20 -5.352 -5.372 -15.698 1.00 51.04 H new ATOM 0 HB3 ARG A 20 -6.401 -6.481 -14.836 1.00 51.04 H new ATOM 0 HG2 ARG A 20 -7.906 -6.658 -16.717 1.00 31.45 H new ATOM 0 HG3 ARG A 20 -7.121 -5.332 -17.552 1.00 31.45 H new ATOM 0 HD2 ARG A 20 -5.896 -6.917 -18.603 1.00 23.13 H new ATOM 0 HD3 ARG A 20 -4.995 -7.046 -17.105 1.00 23.13 H new ATOM 0 HE ARG A 20 -7.111 -8.749 -16.662 1.00 3.25 H new ATOM 0 HH11 ARG A 20 -4.771 -8.359 -19.276 1.00 2.35 H new ATOM 0 HH12 ARG A 20 -4.794 -10.072 -19.708 1.00 2.35 H new ATOM 0 HH21 ARG A 20 -7.135 -10.950 -17.222 1.00 71.55 H new ATOM 0 HH22 ARG A 20 -6.127 -11.533 -18.550 1.00 71.55 H new ATOM 294 N GLY A 21 -9.434 -4.755 -15.825 1.00 41.01 N ATOM 295 CA GLY A 21 -10.839 -5.102 -15.731 1.00 33.54 C ATOM 296 C GLY A 21 -11.138 -6.473 -16.305 1.00 54.45 C ATOM 297 O GLY A 21 -10.224 -7.227 -16.636 1.00 2.41 O ATOM 0 H GLY A 21 -9.135 -4.423 -16.742 1.00 41.01 H new ATOM 0 HA2 GLY A 21 -11.148 -5.074 -14.686 1.00 33.54 H new ATOM 0 HA3 GLY A 21 -11.431 -4.354 -16.258 1.00 33.54 H new ATOM 301 N ASP A 22 -12.421 -6.796 -16.422 1.00 31.42 N ATOM 302 CA ASP A 22 -12.838 -8.086 -16.959 1.00 23.42 C ATOM 303 C ASP A 22 -12.707 -8.110 -18.478 1.00 70.11 C ATOM 304 O ASP A 22 -12.528 -9.170 -19.079 1.00 13.32 O ATOM 305 CB ASP A 22 -14.283 -8.388 -16.555 1.00 13.43 C ATOM 306 CG ASP A 22 -14.424 -8.662 -15.070 1.00 20.31 C ATOM 307 OD1 ASP A 22 -13.426 -9.082 -14.447 1.00 73.41 O1- ATOM 308 OD2 ASP A 22 -15.530 -8.457 -14.532 1.00 24.30 O ATOM 0 H ASP A 22 -13.190 -6.183 -16.152 1.00 31.42 H new ATOM 0 HA ASP A 22 -12.184 -8.853 -16.543 1.00 23.42 H new ATOM 0 HB2 ASP A 22 -14.917 -7.545 -16.828 1.00 13.43 H new ATOM 0 HB3 ASP A 22 -14.641 -9.251 -17.116 1.00 13.43 H new ATOM 313 N MET A 23 -12.797 -6.937 -19.094 1.00 4.40 N ATOM 314 CA MET A 23 -12.688 -6.823 -20.543 1.00 32.14 C ATOM 315 C MET A 23 -11.494 -5.958 -20.933 1.00 54.14 C ATOM 316 O MET A 23 -10.681 -6.346 -21.772 1.00 73.11 O ATOM 317 CB MET A 23 -13.973 -6.234 -21.129 1.00 54.31 C ATOM 318 CG MET A 23 -15.228 -6.990 -20.725 1.00 64.25 C ATOM 319 SD MET A 23 -15.431 -8.535 -21.634 1.00 32.43 S ATOM 320 CE MET A 23 -15.777 -9.672 -20.295 1.00 53.13 C ATOM 0 H MET A 23 -12.945 -6.051 -18.612 1.00 4.40 H new ATOM 0 HA MET A 23 -12.537 -7.823 -20.950 1.00 32.14 H new ATOM 0 HB2 MET A 23 -14.066 -5.196 -20.810 1.00 54.31 H new ATOM 0 HB3 MET A 23 -13.897 -6.227 -22.216 1.00 54.31 H new ATOM 0 HG2 MET A 23 -15.191 -7.204 -19.657 1.00 64.25 H new ATOM 0 HG3 MET A 23 -16.099 -6.357 -20.893 1.00 64.25 H new ATOM 0 HE1 MET A 23 -15.751 -10.695 -20.670 1.00 53.13 H new ATOM 0 HE2 MET A 23 -15.026 -9.553 -19.514 1.00 53.13 H new ATOM 0 HE3 MET A 23 -16.765 -9.461 -19.885 1.00 53.13 H new ATOM 330 N PHE A 24 -11.394 -4.783 -20.318 1.00 73.42 N ATOM 331 CA PHE A 24 -10.300 -3.862 -20.602 1.00 60.33 C ATOM 332 C PHE A 24 -9.905 -3.085 -19.350 1.00 14.43 C ATOM 333 O PHE A 24 -10.757 -2.705 -18.545 1.00 5.13 O ATOM 334 CB PHE A 24 -10.699 -2.890 -21.715 1.00 63.35 C ATOM 335 CG PHE A 24 -11.349 -3.560 -22.892 1.00 55.20 C ATOM 336 CD1 PHE A 24 -12.712 -3.812 -22.897 1.00 62.11 C ATOM 337 CD2 PHE A 24 -10.597 -3.939 -23.992 1.00 75.10 C ATOM 338 CE1 PHE A 24 -13.312 -4.427 -23.979 1.00 2.04 C ATOM 339 CE2 PHE A 24 -11.193 -4.555 -25.077 1.00 74.42 C ATOM 340 CZ PHE A 24 -12.552 -4.801 -25.069 1.00 20.41 C ATOM 0 H PHE A 24 -12.058 -4.447 -19.620 1.00 73.42 H new ATOM 0 HA PHE A 24 -9.441 -4.447 -20.931 1.00 60.33 H new ATOM 0 HB2 PHE A 24 -11.383 -2.145 -21.308 1.00 63.35 H new ATOM 0 HB3 PHE A 24 -9.812 -2.356 -22.055 1.00 63.35 H new ATOM 0 HD1 PHE A 24 -13.311 -3.525 -22.046 1.00 62.11 H new ATOM 0 HD2 PHE A 24 -9.533 -3.751 -24.002 1.00 75.10 H new ATOM 0 HE1 PHE A 24 -14.375 -4.615 -23.972 1.00 2.04 H new ATOM 0 HE2 PHE A 24 -10.596 -4.843 -25.930 1.00 74.42 H new ATOM 0 HZ PHE A 24 -13.019 -5.285 -25.914 1.00 20.41 H new ATOM 350 N LYS A 25 -8.607 -2.853 -19.191 1.00 74.21 N ATOM 351 CA LYS A 25 -8.096 -2.120 -18.038 1.00 65.24 C ATOM 352 C LYS A 25 -8.826 -0.792 -17.869 1.00 1.04 C ATOM 353 O LYS A 25 -9.503 -0.325 -18.785 1.00 73.41 O ATOM 354 CB LYS A 25 -6.594 -1.872 -18.190 1.00 31.12 C ATOM 355 CG LYS A 25 -6.257 -0.755 -19.163 1.00 52.44 C ATOM 356 CD LYS A 25 -5.208 -1.192 -20.172 1.00 73.13 C ATOM 357 CE LYS A 25 -5.456 -0.570 -21.538 1.00 24.02 C ATOM 358 NZ LYS A 25 -4.235 0.090 -22.077 1.00 44.14 N1+ ATOM 0 H LYS A 25 -7.889 -3.162 -19.846 1.00 74.21 H new ATOM 0 HA LYS A 25 -8.270 -2.726 -17.149 1.00 65.24 H new ATOM 0 HB2 LYS A 25 -6.173 -1.631 -17.214 1.00 31.12 H new ATOM 0 HB3 LYS A 25 -6.115 -2.792 -18.525 1.00 31.12 H new ATOM 0 HG2 LYS A 25 -7.160 -0.443 -19.688 1.00 52.44 H new ATOM 0 HG3 LYS A 25 -5.894 0.112 -18.611 1.00 52.44 H new ATOM 0 HD2 LYS A 25 -4.218 -0.907 -19.816 1.00 73.13 H new ATOM 0 HD3 LYS A 25 -5.215 -2.279 -20.259 1.00 73.13 H new ATOM 0 HE2 LYS A 25 -5.789 -1.341 -22.233 1.00 24.02 H new ATOM 0 HE3 LYS A 25 -6.261 0.161 -21.463 1.00 24.02 H new ATOM 0 HZ1 LYS A 25 -4.445 0.501 -23.009 1.00 44.14 H new ATOM 0 HZ2 LYS A 25 -3.932 0.843 -21.427 1.00 44.14 H new ATOM 0 HZ3 LYS A 25 -3.474 -0.613 -22.173 1.00 44.14 H new ATOM 372 N TYR A 26 -8.685 -0.189 -16.694 1.00 61.11 N ATOM 373 CA TYR A 26 -9.332 1.086 -16.407 1.00 1.42 C ATOM 374 C TYR A 26 -8.439 2.255 -16.810 1.00 20.54 C ATOM 375 O TYR A 26 -7.232 2.093 -16.997 1.00 22.54 O ATOM 376 CB TYR A 26 -9.676 1.182 -14.919 1.00 34.15 C ATOM 377 CG TYR A 26 -10.548 0.050 -14.424 1.00 3.15 C ATOM 378 CD1 TYR A 26 -11.727 -0.282 -15.079 1.00 32.24 C ATOM 379 CD2 TYR A 26 -10.191 -0.688 -13.302 1.00 74.21 C ATOM 380 CE1 TYR A 26 -12.526 -1.315 -14.631 1.00 53.20 C ATOM 381 CE2 TYR A 26 -10.985 -1.724 -12.847 1.00 54.22 C ATOM 382 CZ TYR A 26 -12.152 -2.032 -13.513 1.00 53.14 C ATOM 383 OH TYR A 26 -12.945 -3.063 -13.065 1.00 70.51 O ATOM 0 H TYR A 26 -8.129 -0.562 -15.925 1.00 61.11 H new ATOM 0 HA TYR A 26 -10.251 1.138 -16.991 1.00 1.42 H new ATOM 0 HB2 TYR A 26 -8.752 1.197 -14.341 1.00 34.15 H new ATOM 0 HB3 TYR A 26 -10.183 2.128 -14.732 1.00 34.15 H new ATOM 0 HD1 TYR A 26 -12.024 0.278 -15.954 1.00 32.24 H new ATOM 0 HD2 TYR A 26 -9.278 -0.448 -12.777 1.00 74.21 H new ATOM 0 HE1 TYR A 26 -13.439 -1.561 -15.153 1.00 53.20 H new ATOM 0 HE2 TYR A 26 -10.693 -2.289 -11.974 1.00 54.22 H new ATOM 0 HH TYR A 26 -12.539 -3.466 -12.269 1.00 70.51 H new ATOM 393 N VAL A 27 -9.041 3.432 -16.943 1.00 52.44 N ATOM 394 CA VAL A 27 -8.301 4.630 -17.322 1.00 21.04 C ATOM 395 C VAL A 27 -8.305 5.658 -16.196 1.00 24.33 C ATOM 396 O VAL A 27 -9.258 5.744 -15.422 1.00 74.24 O ATOM 397 CB VAL A 27 -8.888 5.273 -18.592 1.00 75.02 C ATOM 398 CG1 VAL A 27 -10.407 5.320 -18.514 1.00 50.45 C ATOM 399 CG2 VAL A 27 -8.313 6.667 -18.798 1.00 42.13 C ATOM 0 H VAL A 27 -10.039 3.582 -16.794 1.00 52.44 H new ATOM 0 HA VAL A 27 -7.276 4.319 -17.522 1.00 21.04 H new ATOM 0 HB VAL A 27 -8.611 4.660 -19.450 1.00 75.02 H new ATOM 0 HG11 VAL A 27 -10.804 5.778 -19.420 1.00 50.45 H new ATOM 0 HG12 VAL A 27 -10.798 4.307 -18.418 1.00 50.45 H new ATOM 0 HG13 VAL A 27 -10.709 5.909 -17.648 1.00 50.45 H new ATOM 0 HG21 VAL A 27 -8.739 7.107 -19.700 1.00 42.13 H new ATOM 0 HG22 VAL A 27 -8.558 7.292 -17.939 1.00 42.13 H new ATOM 0 HG23 VAL A 27 -7.230 6.602 -18.902 1.00 42.13 H new ATOM 409 N CYS A 28 -7.232 6.437 -16.111 1.00 13.32 N ATOM 410 CA CYS A 28 -7.109 7.462 -15.080 1.00 0.02 C ATOM 411 C CYS A 28 -7.600 8.812 -15.594 1.00 40.22 C ATOM 412 O CYS A 28 -7.114 9.315 -16.608 1.00 61.11 O ATOM 413 CB CYS A 28 -5.657 7.576 -14.615 1.00 0.43 C ATOM 414 SG CYS A 28 -5.346 8.968 -13.480 1.00 72.13 S ATOM 0 H CYS A 28 -6.434 6.378 -16.744 1.00 13.32 H new ATOM 0 HA CYS A 28 -7.731 7.168 -14.234 1.00 0.02 H new ATOM 0 HB2 CYS A 28 -5.371 6.647 -14.121 1.00 0.43 H new ATOM 0 HB3 CYS A 28 -5.014 7.683 -15.489 1.00 0.43 H new ATOM 419 N ASP A 29 -8.563 9.393 -14.889 1.00 0.02 N ATOM 420 CA ASP A 29 -9.117 10.686 -15.272 1.00 72.44 C ATOM 421 C ASP A 29 -8.668 11.779 -14.307 1.00 32.45 C ATOM 422 O ASP A 29 -8.813 11.646 -13.091 1.00 75.21 O ATOM 423 CB ASP A 29 -10.645 10.619 -15.309 1.00 12.13 C ATOM 424 CG ASP A 29 -11.170 10.115 -16.639 1.00 23.12 C ATOM 425 OD1 ASP A 29 -10.454 10.260 -17.653 1.00 61.51 O1- ATOM 426 OD2 ASP A 29 -12.296 9.575 -16.667 1.00 13.24 O ATOM 0 H ASP A 29 -8.977 8.989 -14.049 1.00 0.02 H new ATOM 0 HA ASP A 29 -8.746 10.931 -16.267 1.00 72.44 H new ATOM 0 HB2 ASP A 29 -10.997 9.965 -14.511 1.00 12.13 H new ATOM 0 HB3 ASP A 29 -11.054 11.610 -15.112 1.00 12.13 H new ATOM 431 N CYS A 30 -8.120 12.858 -14.855 1.00 30.34 N ATOM 432 CA CYS A 30 -7.647 13.973 -14.044 1.00 24.44 C ATOM 433 C CYS A 30 -8.544 15.194 -14.222 1.00 71.32 C ATOM 434 O CYS A 30 -9.017 15.475 -15.324 1.00 53.31 O ATOM 435 CB CYS A 30 -6.206 14.326 -14.417 1.00 44.11 C ATOM 436 SG CYS A 30 -4.963 13.169 -13.758 1.00 33.41 S ATOM 0 H CYS A 30 -7.992 12.984 -15.859 1.00 30.34 H new ATOM 0 HA CYS A 30 -7.681 13.669 -12.998 1.00 24.44 H new ATOM 0 HB2 CYS A 30 -6.120 14.355 -15.503 1.00 44.11 H new ATOM 0 HB3 CYS A 30 -5.983 15.329 -14.053 1.00 44.11 H new ATOM 441 N PHE A 31 -8.773 15.917 -13.131 1.00 35.24 N ATOM 442 CA PHE A 31 -9.614 17.108 -13.166 1.00 12.44 C ATOM 443 C PHE A 31 -9.100 18.165 -12.193 1.00 74.22 C ATOM 444 O PHE A 31 -8.181 17.913 -11.414 1.00 31.22 O ATOM 445 CB PHE A 31 -11.062 16.746 -12.824 1.00 53.31 C ATOM 446 CG PHE A 31 -11.712 15.853 -13.841 1.00 61.00 C ATOM 447 CD1 PHE A 31 -12.121 16.356 -15.066 1.00 1.34 C ATOM 448 CD2 PHE A 31 -11.915 14.509 -13.573 1.00 61.44 C ATOM 449 CE1 PHE A 31 -12.719 15.536 -16.004 1.00 32.13 C ATOM 450 CE2 PHE A 31 -12.512 13.683 -14.507 1.00 23.24 C ATOM 451 CZ PHE A 31 -12.917 14.199 -15.723 1.00 35.33 C ATOM 0 H PHE A 31 -8.388 15.699 -12.212 1.00 35.24 H new ATOM 0 HA PHE A 31 -9.577 17.519 -14.175 1.00 12.44 H new ATOM 0 HB2 PHE A 31 -11.085 16.253 -11.852 1.00 53.31 H new ATOM 0 HB3 PHE A 31 -11.645 17.662 -12.731 1.00 53.31 H new ATOM 0 HD1 PHE A 31 -11.971 17.402 -15.290 1.00 1.34 H new ATOM 0 HD2 PHE A 31 -11.603 14.102 -12.623 1.00 61.44 H new ATOM 0 HE1 PHE A 31 -13.031 15.941 -16.956 1.00 32.13 H new ATOM 0 HE2 PHE A 31 -12.662 12.636 -14.287 1.00 23.24 H new ATOM 0 HZ PHE A 31 -13.388 13.557 -16.453 1.00 35.33 H new ATOM 461 N TYR A 32 -9.698 19.350 -12.247 1.00 54.30 N ATOM 462 CA TYR A 32 -9.299 20.448 -11.374 1.00 4.32 C ATOM 463 C TYR A 32 -10.508 21.279 -10.957 1.00 33.41 C ATOM 464 O TYR A 32 -11.523 21.339 -11.652 1.00 61.03 O ATOM 465 CB TYR A 32 -8.272 21.338 -12.077 1.00 64.20 C ATOM 466 CG TYR A 32 -7.299 20.572 -12.944 1.00 33.33 C ATOM 467 CD1 TYR A 32 -7.611 20.254 -14.259 1.00 11.11 C ATOM 468 CD2 TYR A 32 -6.066 20.166 -12.447 1.00 34.33 C ATOM 469 CE1 TYR A 32 -6.725 19.554 -15.055 1.00 64.03 C ATOM 470 CE2 TYR A 32 -5.173 19.467 -13.235 1.00 71.32 C ATOM 471 CZ TYR A 32 -5.508 19.163 -14.539 1.00 3.23 C ATOM 472 OH TYR A 32 -4.622 18.466 -15.328 1.00 41.40 O ATOM 0 H TYR A 32 -10.461 19.575 -12.886 1.00 54.30 H new ATOM 0 HA TYR A 32 -8.848 20.021 -10.478 1.00 4.32 H new ATOM 0 HB2 TYR A 32 -8.797 22.068 -12.693 1.00 64.20 H new ATOM 0 HB3 TYR A 32 -7.714 21.897 -11.326 1.00 64.20 H new ATOM 0 HD1 TYR A 32 -8.563 20.559 -14.667 1.00 11.11 H new ATOM 0 HD2 TYR A 32 -5.802 20.401 -11.427 1.00 34.33 H new ATOM 0 HE1 TYR A 32 -6.984 19.314 -16.076 1.00 64.03 H new ATOM 0 HE2 TYR A 32 -4.219 19.160 -12.833 1.00 71.32 H new ATOM 0 HH TYR A 32 -3.812 18.268 -14.814 1.00 41.40 H new ATOM 482 N PRO A 33 -10.400 21.937 -9.793 1.00 12.43 N ATOM 483 CA PRO A 33 -11.473 22.777 -9.255 1.00 62.13 C ATOM 484 C PRO A 33 -11.674 24.052 -10.069 1.00 41.52 C ATOM 485 O PRO A 33 -11.293 25.139 -9.638 1.00 21.12 O ATOM 486 CB PRO A 33 -10.986 23.116 -7.844 1.00 52.53 C ATOM 487 CG PRO A 33 -9.502 23.003 -7.918 1.00 2.51 C ATOM 488 CD PRO A 33 -9.219 21.911 -8.912 1.00 60.44 C ATOM 0 HA PRO A 33 -12.437 22.269 -9.277 1.00 62.13 H new ATOM 0 HB2 PRO A 33 -11.292 24.120 -7.550 1.00 52.53 H new ATOM 0 HB3 PRO A 33 -11.399 22.428 -7.107 1.00 52.53 H new ATOM 0 HG2 PRO A 33 -9.054 23.945 -8.235 1.00 2.51 H new ATOM 0 HG3 PRO A 33 -9.080 22.762 -6.942 1.00 2.51 H new ATOM 0 HD2 PRO A 33 -8.300 22.101 -9.466 1.00 60.44 H new ATOM 0 HD3 PRO A 33 -9.103 20.943 -8.424 1.00 60.44 H new ATOM 496 N GLU A 34 -12.274 23.908 -11.246 1.00 62.33 N ATOM 497 CA GLU A 34 -12.524 25.049 -12.119 1.00 54.52 C ATOM 498 C GLU A 34 -11.226 25.785 -12.439 1.00 40.43 C ATOM 499 O GLU A 34 -11.236 26.973 -12.759 1.00 3.14 O ATOM 500 CB GLU A 34 -13.520 26.010 -11.468 1.00 1.04 C ATOM 501 CG GLU A 34 -14.937 25.463 -11.399 1.00 10.22 C ATOM 502 CD GLU A 34 -15.304 24.964 -10.016 1.00 3.51 C ATOM 503 OE1 GLU A 34 -15.731 25.790 -9.181 1.00 34.24 O ATOM 504 OE2 GLU A 34 -15.163 23.748 -9.766 1.00 41.44 O1- ATOM 0 H GLU A 34 -12.596 23.014 -11.617 1.00 62.33 H new ATOM 0 HA GLU A 34 -12.948 24.674 -13.050 1.00 54.52 H new ATOM 0 HB2 GLU A 34 -13.180 26.244 -10.459 1.00 1.04 H new ATOM 0 HB3 GLU A 34 -13.527 26.946 -12.027 1.00 1.04 H new ATOM 0 HG2 GLU A 34 -15.638 26.242 -11.698 1.00 10.22 H new ATOM 0 HG3 GLU A 34 -15.043 24.648 -12.115 1.00 10.22 H new ATOM 511 N GLY A 35 -10.108 25.069 -12.348 1.00 63.15 N ATOM 512 CA GLY A 35 -8.818 25.670 -12.630 1.00 63.23 C ATOM 513 C GLY A 35 -7.665 24.729 -12.342 1.00 34.44 C ATOM 514 O GLY A 35 -7.572 24.168 -11.251 1.00 12.21 O ATOM 0 H GLY A 35 -10.074 24.084 -12.084 1.00 63.15 H new ATOM 0 HA2 GLY A 35 -8.783 25.973 -13.676 1.00 63.23 H new ATOM 0 HA3 GLY A 35 -8.703 26.574 -12.032 1.00 63.23 H new ATOM 518 N GLU A 36 -6.787 24.553 -13.324 1.00 31.22 N ATOM 519 CA GLU A 36 -5.636 23.670 -13.171 1.00 34.52 C ATOM 520 C GLU A 36 -4.544 24.340 -12.343 1.00 11.51 C ATOM 521 O GLU A 36 -3.533 23.720 -12.012 1.00 41.32 O ATOM 522 CB GLU A 36 -5.083 23.275 -14.542 1.00 24.12 C ATOM 523 CG GLU A 36 -4.314 24.389 -15.232 1.00 41.44 C ATOM 524 CD GLU A 36 -3.984 24.062 -16.675 1.00 12.33 C ATOM 525 OE1 GLU A 36 -3.327 23.027 -16.913 1.00 12.22 O ATOM 526 OE2 GLU A 36 -4.380 24.841 -17.567 1.00 64.20 O1- ATOM 0 H GLU A 36 -6.850 25.010 -14.234 1.00 31.22 H new ATOM 0 HA GLU A 36 -5.965 22.772 -12.648 1.00 34.52 H new ATOM 0 HB2 GLU A 36 -4.428 22.411 -14.425 1.00 24.12 H new ATOM 0 HB3 GLU A 36 -5.909 22.965 -15.182 1.00 24.12 H new ATOM 0 HG2 GLU A 36 -4.901 25.307 -15.196 1.00 41.44 H new ATOM 0 HG3 GLU A 36 -3.390 24.580 -14.686 1.00 41.44 H new ATOM 533 N ASP A 37 -4.754 25.609 -12.012 1.00 14.25 N ATOM 534 CA ASP A 37 -3.788 26.363 -11.222 1.00 33.44 C ATOM 535 C ASP A 37 -4.162 26.345 -9.743 1.00 61.22 C ATOM 536 O ASP A 37 -3.781 27.236 -8.984 1.00 44.45 O ATOM 537 CB ASP A 37 -3.705 27.807 -11.722 1.00 73.21 C ATOM 538 CG ASP A 37 -2.496 28.045 -12.605 1.00 34.43 C ATOM 539 OD1 ASP A 37 -1.362 28.015 -12.080 1.00 32.31 O1- ATOM 540 OD2 ASP A 37 -2.681 28.261 -13.820 1.00 22.00 O ATOM 0 H ASP A 37 -5.585 26.137 -12.279 1.00 14.25 H new ATOM 0 HA ASP A 37 -2.813 25.889 -11.337 1.00 33.44 H new ATOM 0 HB2 ASP A 37 -4.611 28.048 -12.278 1.00 73.21 H new ATOM 0 HB3 ASP A 37 -3.666 28.483 -10.868 1.00 73.21 H new ATOM 545 N LYS A 38 -4.913 25.325 -9.341 1.00 22.12 N ATOM 546 CA LYS A 38 -5.340 25.189 -7.953 1.00 51.15 C ATOM 547 C LYS A 38 -4.900 23.847 -7.378 1.00 70.31 C ATOM 548 O LYS A 38 -3.959 23.776 -6.587 1.00 2.13 O ATOM 549 CB LYS A 38 -6.861 25.327 -7.851 1.00 64.50 C ATOM 550 CG LYS A 38 -7.347 26.763 -7.921 1.00 2.00 C ATOM 551 CD LYS A 38 -8.737 26.853 -8.528 1.00 1.03 C ATOM 552 CE LYS A 38 -9.388 28.196 -8.238 1.00 54.42 C ATOM 553 NZ LYS A 38 -10.248 28.145 -7.022 1.00 21.14 N1+ ATOM 0 H LYS A 38 -5.239 24.580 -9.957 1.00 22.12 H new ATOM 0 HA LYS A 38 -4.870 25.984 -7.374 1.00 51.15 H new ATOM 0 HB2 LYS A 38 -7.324 24.756 -8.656 1.00 64.50 H new ATOM 0 HB3 LYS A 38 -7.195 24.884 -6.913 1.00 64.50 H new ATOM 0 HG2 LYS A 38 -7.358 27.193 -6.920 1.00 2.00 H new ATOM 0 HG3 LYS A 38 -6.651 27.355 -8.515 1.00 2.00 H new ATOM 0 HD2 LYS A 38 -8.674 26.703 -9.606 1.00 1.03 H new ATOM 0 HD3 LYS A 38 -9.361 26.052 -8.131 1.00 1.03 H new ATOM 0 HE2 LYS A 38 -8.615 28.953 -8.105 1.00 54.42 H new ATOM 0 HE3 LYS A 38 -9.989 28.501 -9.095 1.00 54.42 H new ATOM 0 HZ1 LYS A 38 -10.674 29.080 -6.858 1.00 21.14 H new ATOM 0 HZ2 LYS A 38 -11.001 27.441 -7.159 1.00 21.14 H new ATOM 0 HZ3 LYS A 38 -9.670 27.879 -6.199 1.00 21.14 H new ATOM 567 N THR A 39 -5.586 22.781 -7.781 1.00 72.44 N ATOM 568 CA THR A 39 -5.266 21.442 -7.306 1.00 64.31 C ATOM 569 C THR A 39 -5.642 20.387 -8.340 1.00 44.10 C ATOM 570 O THR A 39 -6.742 20.408 -8.890 1.00 21.43 O ATOM 571 CB THR A 39 -5.990 21.127 -5.983 1.00 12.11 C ATOM 572 OG1 THR A 39 -6.082 22.310 -5.181 1.00 0.23 O ATOM 573 CG2 THR A 39 -5.259 20.040 -5.210 1.00 25.41 C ATOM 0 H THR A 39 -6.367 22.820 -8.436 1.00 72.44 H new ATOM 0 HA THR A 39 -4.189 21.416 -7.138 1.00 64.31 H new ATOM 0 HB THR A 39 -6.992 20.770 -6.220 1.00 12.11 H new ATOM 0 HG1 THR A 39 -6.545 22.102 -4.343 1.00 0.23 H new ATOM 0 HG21 THR A 39 -5.789 19.835 -4.280 1.00 25.41 H new ATOM 0 HG22 THR A 39 -5.217 19.132 -5.811 1.00 25.41 H new ATOM 0 HG23 THR A 39 -4.246 20.373 -4.984 1.00 25.41 H new ATOM 581 N GLU A 40 -4.720 19.466 -8.600 1.00 34.33 N ATOM 582 CA GLU A 40 -4.956 18.403 -9.570 1.00 53.02 C ATOM 583 C GLU A 40 -5.534 17.164 -8.891 1.00 1.15 C ATOM 584 O GLU A 40 -4.850 16.489 -8.122 1.00 21.40 O ATOM 585 CB GLU A 40 -3.655 18.042 -10.292 1.00 75.52 C ATOM 586 CG GLU A 40 -2.805 19.249 -10.653 1.00 31.14 C ATOM 587 CD GLU A 40 -1.828 19.623 -9.555 1.00 11.43 C ATOM 588 OE1 GLU A 40 -0.825 18.900 -9.382 1.00 4.51 O1- ATOM 589 OE2 GLU A 40 -2.068 20.639 -8.870 1.00 75.02 O ATOM 0 H GLU A 40 -3.804 19.434 -8.153 1.00 34.33 H new ATOM 0 HA GLU A 40 -5.679 18.767 -10.300 1.00 53.02 H new ATOM 0 HB2 GLU A 40 -3.072 17.373 -9.659 1.00 75.52 H new ATOM 0 HB3 GLU A 40 -3.895 17.492 -11.202 1.00 75.52 H new ATOM 0 HG2 GLU A 40 -2.253 19.039 -11.569 1.00 31.14 H new ATOM 0 HG3 GLU A 40 -3.456 20.098 -10.860 1.00 31.14 H new ATOM 596 N VAL A 41 -6.798 16.873 -9.181 1.00 25.11 N ATOM 597 CA VAL A 41 -7.468 15.716 -8.598 1.00 63.31 C ATOM 598 C VAL A 41 -7.779 14.669 -9.662 1.00 10.40 C ATOM 599 O VAL A 41 -8.573 14.909 -10.572 1.00 73.10 O ATOM 600 CB VAL A 41 -8.777 16.122 -7.895 1.00 34.23 C ATOM 601 CG1 VAL A 41 -9.331 14.959 -7.086 1.00 10.52 C ATOM 602 CG2 VAL A 41 -8.550 17.338 -7.009 1.00 51.50 C ATOM 0 H VAL A 41 -7.378 17.422 -9.815 1.00 25.11 H new ATOM 0 HA VAL A 41 -6.786 15.291 -7.862 1.00 63.31 H new ATOM 0 HB VAL A 41 -9.511 16.387 -8.656 1.00 34.23 H new ATOM 0 HG11 VAL A 41 -10.256 15.264 -6.596 1.00 10.52 H new ATOM 0 HG12 VAL A 41 -9.532 14.118 -7.749 1.00 10.52 H new ATOM 0 HG13 VAL A 41 -8.603 14.661 -6.332 1.00 10.52 H new ATOM 0 HG21 VAL A 41 -9.485 17.611 -6.520 1.00 51.50 H new ATOM 0 HG22 VAL A 41 -7.800 17.103 -6.253 1.00 51.50 H new ATOM 0 HG23 VAL A 41 -8.202 18.172 -7.618 1.00 51.50 H new ATOM 612 N CYS A 42 -7.149 13.505 -9.541 1.00 63.11 N ATOM 613 CA CYS A 42 -7.357 12.419 -10.490 1.00 33.11 C ATOM 614 C CYS A 42 -7.989 11.212 -9.806 1.00 24.30 C ATOM 615 O CYS A 42 -7.807 10.998 -8.607 1.00 41.24 O ATOM 616 CB CYS A 42 -6.030 12.017 -11.136 1.00 13.43 C ATOM 617 SG CYS A 42 -5.034 13.422 -11.728 1.00 71.02 S ATOM 0 H CYS A 42 -6.489 13.290 -8.793 1.00 63.11 H new ATOM 0 HA CYS A 42 -8.038 12.772 -11.264 1.00 33.11 H new ATOM 0 HB2 CYS A 42 -5.444 11.449 -10.413 1.00 13.43 H new ATOM 0 HB3 CYS A 42 -6.234 11.351 -11.975 1.00 13.43 H new ATOM 622 N SER A 43 -8.734 10.424 -10.576 1.00 33.21 N ATOM 623 CA SER A 43 -9.396 9.240 -10.044 1.00 3.32 C ATOM 624 C SER A 43 -9.537 8.165 -11.118 1.00 44.25 C ATOM 625 O SER A 43 -9.723 8.471 -12.297 1.00 64.35 O ATOM 626 CB SER A 43 -10.775 9.605 -9.489 1.00 31.44 C ATOM 627 OG SER A 43 -11.397 10.599 -10.285 1.00 73.10 O ATOM 0 H SER A 43 -8.894 10.585 -11.570 1.00 33.21 H new ATOM 0 HA SER A 43 -8.780 8.844 -9.237 1.00 3.32 H new ATOM 0 HB2 SER A 43 -11.404 8.715 -9.455 1.00 31.44 H new ATOM 0 HB3 SER A 43 -10.675 9.964 -8.465 1.00 31.44 H new ATOM 0 HG SER A 43 -12.277 10.814 -9.911 1.00 73.10 H new ATOM 633 N CYS A 44 -9.447 6.906 -10.704 1.00 21.04 N ATOM 634 CA CYS A 44 -9.562 5.786 -11.629 1.00 14.05 C ATOM 635 C CYS A 44 -10.997 5.639 -12.128 1.00 31.12 C ATOM 636 O CYS A 44 -11.942 5.640 -11.339 1.00 32.05 O ATOM 637 CB CYS A 44 -9.111 4.490 -10.953 1.00 42.14 C ATOM 638 SG CYS A 44 -8.389 3.268 -12.094 1.00 5.14 S ATOM 0 H CYS A 44 -9.295 6.636 -9.732 1.00 21.04 H new ATOM 0 HA CYS A 44 -8.916 5.985 -12.484 1.00 14.05 H new ATOM 0 HB2 CYS A 44 -8.377 4.730 -10.184 1.00 42.14 H new ATOM 0 HB3 CYS A 44 -9.966 4.039 -10.449 1.00 42.14 H new ATOM 643 N GLN A 45 -11.150 5.514 -13.443 1.00 54.21 N ATOM 644 CA GLN A 45 -12.469 5.367 -14.046 1.00 24.24 C ATOM 645 C GLN A 45 -12.420 4.411 -15.234 1.00 14.13 C ATOM 646 O GLN A 45 -11.357 3.907 -15.594 1.00 43.35 O ATOM 647 CB GLN A 45 -13.003 6.728 -14.495 1.00 53.33 C ATOM 648 CG GLN A 45 -13.477 7.605 -13.347 1.00 50.23 C ATOM 649 CD GLN A 45 -14.918 8.047 -13.508 1.00 72.23 C ATOM 650 OE1 GLN A 45 -15.283 8.659 -14.512 1.00 70.31 O ATOM 651 NE2 GLN A 45 -15.747 7.741 -12.516 1.00 44.21 N ATOM 0 H GLN A 45 -10.378 5.512 -14.110 1.00 54.21 H new ATOM 0 HA GLN A 45 -13.140 4.951 -13.294 1.00 24.24 H new ATOM 0 HB2 GLN A 45 -12.221 7.253 -15.043 1.00 53.33 H new ATOM 0 HB3 GLN A 45 -13.830 6.574 -15.189 1.00 53.33 H new ATOM 0 HG2 GLN A 45 -13.371 7.059 -12.410 1.00 50.23 H new ATOM 0 HG3 GLN A 45 -12.837 8.484 -13.278 1.00 50.23 H new ATOM 0 HE21 GLN A 45 -15.402 7.232 -11.702 1.00 44.21 H new ATOM 0 HE22 GLN A 45 -16.728 8.015 -12.569 1.00 44.21 H new ATOM 660 N GLN A 46 -13.579 4.165 -15.837 1.00 12.14 N ATOM 661 CA GLN A 46 -13.668 3.267 -16.983 1.00 41.42 C ATOM 662 C GLN A 46 -13.608 4.049 -18.292 1.00 5.14 C ATOM 663 O GLN A 46 -14.090 5.178 -18.392 1.00 24.54 O ATOM 664 CB GLN A 46 -14.960 2.452 -16.921 1.00 11.10 C ATOM 665 CG GLN A 46 -14.938 1.357 -15.866 1.00 25.01 C ATOM 666 CD GLN A 46 -16.161 0.464 -15.926 1.00 42.04 C ATOM 667 OE1 GLN A 46 -17.086 0.709 -16.701 1.00 14.30 O ATOM 668 NE2 GLN A 46 -16.172 -0.581 -15.107 1.00 63.22 N ATOM 0 H GLN A 46 -14.469 4.574 -15.551 1.00 12.14 H new ATOM 0 HA GLN A 46 -12.817 2.587 -16.947 1.00 41.42 H new ATOM 0 HB2 GLN A 46 -15.794 3.124 -16.718 1.00 11.10 H new ATOM 0 HB3 GLN A 46 -15.143 2.002 -17.897 1.00 11.10 H new ATOM 0 HG2 GLN A 46 -14.043 0.749 -15.997 1.00 25.01 H new ATOM 0 HG3 GLN A 46 -14.873 1.812 -14.877 1.00 25.01 H new ATOM 0 HE21 GLN A 46 -15.384 -0.747 -14.481 1.00 63.22 H new ATOM 0 HE22 GLN A 46 -16.968 -1.218 -15.104 1.00 63.22 H new ATOM 677 N PRO A 47 -13.004 3.436 -19.320 1.00 3.11 N ATOM 678 CA PRO A 47 -12.868 4.056 -20.642 1.00 71.54 C ATOM 679 C PRO A 47 -14.204 4.172 -21.369 1.00 24.42 C ATOM 680 O PRO A 47 -15.195 3.563 -20.967 1.00 63.14 O ATOM 681 CB PRO A 47 -11.935 3.099 -21.389 1.00 51.52 C ATOM 682 CG PRO A 47 -12.127 1.782 -20.718 1.00 4.44 C ATOM 683 CD PRO A 47 -12.408 2.090 -19.273 1.00 73.10 C ATOM 0 HA PRO A 47 -12.491 5.077 -20.576 1.00 71.54 H new ATOM 0 HB2 PRO A 47 -12.189 3.045 -22.448 1.00 51.52 H new ATOM 0 HB3 PRO A 47 -10.898 3.428 -21.326 1.00 51.52 H new ATOM 0 HG2 PRO A 47 -12.954 1.232 -21.168 1.00 4.44 H new ATOM 0 HG3 PRO A 47 -11.238 1.160 -20.819 1.00 4.44 H new ATOM 0 HD2 PRO A 47 -13.091 1.363 -18.833 1.00 73.10 H new ATOM 0 HD3 PRO A 47 -11.497 2.075 -18.674 1.00 73.10 H new ATOM 691 N LYS A 48 -14.223 4.957 -22.440 1.00 12.23 N ATOM 692 CA LYS A 48 -15.436 5.153 -23.224 1.00 53.34 C ATOM 693 C LYS A 48 -16.014 3.815 -23.675 1.00 4.31 C ATOM 694 O LYS A 48 -17.221 3.684 -23.873 1.00 21.32 O ATOM 695 CB LYS A 48 -15.144 6.031 -24.444 1.00 22.12 C ATOM 696 CG LYS A 48 -16.071 7.228 -24.567 1.00 65.34 C ATOM 697 CD LYS A 48 -15.702 8.323 -23.581 1.00 73.41 C ATOM 698 CE LYS A 48 -16.857 8.647 -22.648 1.00 25.03 C ATOM 699 NZ LYS A 48 -17.579 9.880 -23.066 1.00 31.44 N1+ ATOM 0 H LYS A 48 -13.411 5.469 -22.785 1.00 12.23 H new ATOM 0 HA LYS A 48 -16.170 5.652 -22.592 1.00 53.34 H new ATOM 0 HB2 LYS A 48 -14.114 6.384 -24.389 1.00 22.12 H new ATOM 0 HB3 LYS A 48 -15.226 5.424 -25.346 1.00 22.12 H new ATOM 0 HG2 LYS A 48 -16.026 7.621 -25.583 1.00 65.34 H new ATOM 0 HG3 LYS A 48 -17.100 6.912 -24.393 1.00 65.34 H new ATOM 0 HD2 LYS A 48 -14.837 8.010 -22.996 1.00 73.41 H new ATOM 0 HD3 LYS A 48 -15.410 9.221 -24.126 1.00 73.41 H new ATOM 0 HE2 LYS A 48 -17.553 7.808 -22.627 1.00 25.03 H new ATOM 0 HE3 LYS A 48 -16.480 8.774 -21.633 1.00 25.03 H new ATOM 0 HZ1 LYS A 48 -18.359 10.067 -22.404 1.00 31.44 H new ATOM 0 HZ2 LYS A 48 -16.921 10.686 -23.062 1.00 31.44 H new ATOM 0 HZ3 LYS A 48 -17.961 9.750 -24.024 1.00 31.44 H new ATOM 713 N SER A 49 -15.143 2.823 -23.835 1.00 23.35 N ATOM 714 CA SER A 49 -15.567 1.495 -24.265 1.00 62.00 C ATOM 715 C SER A 49 -16.380 0.805 -23.174 1.00 55.31 C ATOM 716 O SER A 49 -17.524 0.408 -23.394 1.00 25.21 O ATOM 717 CB SER A 49 -14.351 0.641 -24.628 1.00 71.41 C ATOM 718 OG SER A 49 -13.359 1.417 -25.279 1.00 11.51 O ATOM 0 H SER A 49 -14.140 2.914 -23.673 1.00 23.35 H new ATOM 0 HA SER A 49 -16.198 1.609 -25.147 1.00 62.00 H new ATOM 0 HB2 SER A 49 -13.934 0.194 -23.725 1.00 71.41 H new ATOM 0 HB3 SER A 49 -14.659 -0.179 -25.276 1.00 71.41 H new ATOM 0 HG SER A 49 -12.591 0.849 -25.499 1.00 11.51 H new ATOM 724 N HIS A 50 -15.780 0.666 -21.997 1.00 54.05 N ATOM 725 CA HIS A 50 -16.447 0.023 -20.869 1.00 65.15 C ATOM 726 C HIS A 50 -17.746 0.745 -20.524 1.00 50.32 C ATOM 727 O HIS A 50 -18.744 0.117 -20.170 1.00 30.13 O ATOM 728 CB HIS A 50 -15.524 -0.002 -19.651 1.00 4.13 C ATOM 729 CG HIS A 50 -15.100 -1.381 -19.249 1.00 24.14 C ATOM 730 ND1 HIS A 50 -15.693 -2.080 -18.219 1.00 34.43 N ATOM 731 CD2 HIS A 50 -14.138 -2.193 -19.747 1.00 71.31 C ATOM 732 CE1 HIS A 50 -15.112 -3.261 -18.098 1.00 43.52 C ATOM 733 NE2 HIS A 50 -14.165 -3.354 -19.015 1.00 15.13 N ATOM 0 H HIS A 50 -14.833 0.990 -21.798 1.00 54.05 H new ATOM 0 HA HIS A 50 -16.686 -1.001 -21.155 1.00 65.15 H new ATOM 0 HB2 HIS A 50 -14.637 0.594 -19.865 1.00 4.13 H new ATOM 0 HB3 HIS A 50 -16.031 0.473 -18.811 1.00 4.13 H new ATOM 0 HD1 HIS A 50 -16.461 -1.739 -17.640 1.00 34.43 H new ATOM 0 HD2 HIS A 50 -13.473 -1.969 -20.568 1.00 71.31 H new ATOM 0 HE1 HIS A 50 -15.368 -4.020 -17.374 1.00 43.52 H new ATOM 741 N LYS A 51 -17.726 2.070 -20.629 1.00 44.12 N ATOM 742 CA LYS A 51 -18.902 2.879 -20.328 1.00 2.21 C ATOM 743 C LYS A 51 -20.025 2.595 -21.321 1.00 62.25 C ATOM 744 O LYS A 51 -21.104 2.142 -20.937 1.00 4.31 O ATOM 745 CB LYS A 51 -18.544 4.367 -20.358 1.00 12.33 C ATOM 746 CG LYS A 51 -17.650 4.800 -19.209 1.00 45.42 C ATOM 747 CD LYS A 51 -18.318 4.564 -17.864 1.00 53.44 C ATOM 748 CE LYS A 51 -17.811 5.538 -16.812 1.00 5.03 C ATOM 749 NZ LYS A 51 -18.866 5.881 -15.819 1.00 60.40 N1+ ATOM 0 H LYS A 51 -16.909 2.606 -20.920 1.00 44.12 H new ATOM 0 HA LYS A 51 -19.248 2.615 -19.329 1.00 2.21 H new ATOM 0 HB2 LYS A 51 -18.046 4.593 -21.301 1.00 12.33 H new ATOM 0 HB3 LYS A 51 -19.462 4.954 -20.334 1.00 12.33 H new ATOM 0 HG2 LYS A 51 -16.710 4.250 -19.251 1.00 45.42 H new ATOM 0 HG3 LYS A 51 -17.406 5.857 -19.315 1.00 45.42 H new ATOM 0 HD2 LYS A 51 -19.398 4.670 -17.969 1.00 53.44 H new ATOM 0 HD3 LYS A 51 -18.128 3.542 -17.537 1.00 53.44 H new ATOM 0 HE2 LYS A 51 -16.955 5.103 -16.297 1.00 5.03 H new ATOM 0 HE3 LYS A 51 -17.461 6.448 -17.299 1.00 5.03 H new ATOM 0 HZ1 LYS A 51 -18.481 6.547 -15.119 1.00 60.40 H new ATOM 0 HZ2 LYS A 51 -19.673 6.320 -16.307 1.00 60.40 H new ATOM 0 HZ3 LYS A 51 -19.183 5.016 -15.336 1.00 60.40 H new ATOM 763 N ILE A 52 -19.764 2.864 -22.595 1.00 51.42 N ATOM 764 CA ILE A 52 -20.753 2.635 -23.641 1.00 21.10 C ATOM 765 C ILE A 52 -21.236 1.189 -23.634 1.00 22.31 C ATOM 766 O ILE A 52 -22.438 0.925 -23.619 1.00 23.35 O ATOM 767 CB ILE A 52 -20.187 2.968 -25.034 1.00 1.14 C ATOM 768 CG1 ILE A 52 -19.748 4.432 -25.093 1.00 34.40 C ATOM 769 CG2 ILE A 52 -21.221 2.676 -26.111 1.00 63.31 C ATOM 770 CD1 ILE A 52 -18.707 4.709 -26.156 1.00 44.33 C ATOM 0 H ILE A 52 -18.877 3.241 -22.928 1.00 51.42 H new ATOM 0 HA ILE A 52 -21.593 3.297 -23.431 1.00 21.10 H new ATOM 0 HB ILE A 52 -19.316 2.339 -25.215 1.00 1.14 H new ATOM 0 HG12 ILE A 52 -20.621 5.057 -25.279 1.00 34.40 H new ATOM 0 HG13 ILE A 52 -19.349 4.723 -24.121 1.00 34.40 H new ATOM 0 HG21 ILE A 52 -20.805 2.917 -27.089 1.00 63.31 H new ATOM 0 HG22 ILE A 52 -21.490 1.620 -26.081 1.00 63.31 H new ATOM 0 HG23 ILE A 52 -22.110 3.282 -25.936 1.00 63.31 H new ATOM 0 HD11 ILE A 52 -18.443 5.766 -26.140 1.00 44.33 H new ATOM 0 HD12 ILE A 52 -17.818 4.110 -25.959 1.00 44.33 H new ATOM 0 HD13 ILE A 52 -19.109 4.450 -27.135 1.00 44.33 H new ATOM 782 N ALA A 53 -20.290 0.255 -23.643 1.00 71.32 N ATOM 783 CA ALA A 53 -20.620 -1.166 -23.634 1.00 32.22 C ATOM 784 C ALA A 53 -21.538 -1.508 -22.466 1.00 14.34 C ATOM 785 O ALA A 53 -22.580 -2.138 -22.649 1.00 21.31 O ATOM 786 CB ALA A 53 -19.350 -2.000 -23.571 1.00 63.40 C ATOM 0 H ALA A 53 -19.290 0.456 -23.656 1.00 71.32 H new ATOM 0 HA ALA A 53 -21.149 -1.398 -24.558 1.00 32.22 H new ATOM 0 HB1 ALA A 53 -19.610 -3.059 -23.565 1.00 63.40 H new ATOM 0 HB2 ALA A 53 -18.729 -1.784 -24.440 1.00 63.40 H new ATOM 0 HB3 ALA A 53 -18.799 -1.756 -22.662 1.00 63.40 H new ATOM 792 N GLU A 54 -21.146 -1.090 -21.268 1.00 2.43 N ATOM 793 CA GLU A 54 -21.935 -1.355 -20.070 1.00 2.15 C ATOM 794 C GLU A 54 -23.343 -0.784 -20.208 1.00 14.44 C ATOM 795 O GLU A 54 -24.322 -1.410 -19.806 1.00 22.50 O ATOM 796 CB GLU A 54 -21.249 -0.760 -18.839 1.00 25.22 C ATOM 797 CG GLU A 54 -20.184 -1.662 -18.238 1.00 55.23 C ATOM 798 CD GLU A 54 -20.439 -1.974 -16.776 1.00 71.55 C ATOM 799 OE1 GLU A 54 -20.497 -1.024 -15.968 1.00 2.15 O1- ATOM 800 OE2 GLU A 54 -20.582 -3.169 -16.441 1.00 60.22 O ATOM 0 H GLU A 54 -20.287 -0.566 -21.100 1.00 2.43 H new ATOM 0 HA GLU A 54 -22.011 -2.435 -19.948 1.00 2.15 H new ATOM 0 HB2 GLU A 54 -20.794 0.192 -19.112 1.00 25.22 H new ATOM 0 HB3 GLU A 54 -22.003 -0.548 -18.081 1.00 25.22 H new ATOM 0 HG2 GLU A 54 -20.142 -2.594 -18.802 1.00 55.23 H new ATOM 0 HG3 GLU A 54 -19.210 -1.184 -18.339 1.00 55.23 H new ATOM 807 N LYS A 55 -23.435 0.412 -20.781 1.00 42.04 N ATOM 808 CA LYS A 55 -24.722 1.070 -20.975 1.00 62.21 C ATOM 809 C LYS A 55 -25.625 0.244 -21.885 1.00 74.32 C ATOM 810 O LYS A 55 -26.804 0.046 -21.591 1.00 61.41 O ATOM 811 CB LYS A 55 -24.520 2.465 -21.570 1.00 42.01 C ATOM 812 CG LYS A 55 -24.869 3.592 -20.613 1.00 50.53 C ATOM 813 CD LYS A 55 -23.855 3.701 -19.487 1.00 25.35 C ATOM 814 CE LYS A 55 -23.350 5.127 -19.328 1.00 62.01 C ATOM 815 NZ LYS A 55 -24.097 5.865 -18.272 1.00 10.45 N1+ ATOM 0 H LYS A 55 -22.634 0.945 -21.119 1.00 42.04 H new ATOM 0 HA LYS A 55 -25.204 1.162 -20.002 1.00 62.21 H new ATOM 0 HB2 LYS A 55 -23.480 2.572 -21.879 1.00 42.01 H new ATOM 0 HB3 LYS A 55 -25.131 2.560 -22.468 1.00 42.01 H new ATOM 0 HG2 LYS A 55 -24.911 4.534 -21.159 1.00 50.53 H new ATOM 0 HG3 LYS A 55 -25.861 3.422 -20.195 1.00 50.53 H new ATOM 0 HD2 LYS A 55 -24.309 3.368 -18.554 1.00 25.35 H new ATOM 0 HD3 LYS A 55 -23.015 3.036 -19.687 1.00 25.35 H new ATOM 0 HE2 LYS A 55 -22.289 5.111 -19.079 1.00 62.01 H new ATOM 0 HE3 LYS A 55 -23.446 5.654 -20.277 1.00 62.01 H new ATOM 0 HZ1 LYS A 55 -23.723 6.832 -18.194 1.00 10.45 H new ATOM 0 HZ2 LYS A 55 -25.106 5.903 -18.522 1.00 10.45 H new ATOM 0 HZ3 LYS A 55 -23.984 5.376 -17.361 1.00 10.45 H new ATOM 829 N ILE A 56 -25.063 -0.238 -22.988 1.00 15.20 N ATOM 830 CA ILE A 56 -25.817 -1.046 -23.938 1.00 22.45 C ATOM 831 C ILE A 56 -26.317 -2.333 -23.292 1.00 41.25 C ATOM 832 O ILE A 56 -27.514 -2.620 -23.302 1.00 40.43 O ATOM 833 CB ILE A 56 -24.968 -1.402 -25.173 1.00 74.24 C ATOM 834 CG1 ILE A 56 -24.475 -0.128 -25.864 1.00 22.41 C ATOM 835 CG2 ILE A 56 -25.772 -2.258 -26.141 1.00 1.53 C ATOM 836 CD1 ILE A 56 -23.316 -0.362 -26.807 1.00 64.35 C ATOM 0 H ILE A 56 -24.088 -0.083 -23.246 1.00 15.20 H new ATOM 0 HA ILE A 56 -26.670 -0.446 -24.254 1.00 22.45 H new ATOM 0 HB ILE A 56 -24.101 -1.976 -24.846 1.00 74.24 H new ATOM 0 HG12 ILE A 56 -25.301 0.317 -26.419 1.00 22.41 H new ATOM 0 HG13 ILE A 56 -24.175 0.595 -25.105 1.00 22.41 H new ATOM 0 HG21 ILE A 56 -25.158 -2.501 -27.008 1.00 1.53 H new ATOM 0 HG22 ILE A 56 -26.079 -3.178 -25.644 1.00 1.53 H new ATOM 0 HG23 ILE A 56 -26.656 -1.709 -26.465 1.00 1.53 H new ATOM 0 HD11 ILE A 56 -23.019 0.584 -27.261 1.00 64.35 H new ATOM 0 HD12 ILE A 56 -22.475 -0.778 -26.253 1.00 64.35 H new ATOM 0 HD13 ILE A 56 -23.618 -1.060 -27.588 1.00 64.35 H new ATOM 848 N ILE A 57 -25.393 -3.104 -22.728 1.00 70.44 N ATOM 849 CA ILE A 57 -25.740 -4.359 -22.073 1.00 11.21 C ATOM 850 C ILE A 57 -26.790 -4.141 -20.990 1.00 70.25 C ATOM 851 O ILE A 57 -27.746 -4.908 -20.875 1.00 24.44 O ATOM 852 CB ILE A 57 -24.502 -5.027 -21.446 1.00 11.44 C ATOM 853 CG1 ILE A 57 -23.441 -5.292 -22.517 1.00 45.21 C ATOM 854 CG2 ILE A 57 -24.896 -6.323 -20.751 1.00 20.02 C ATOM 855 CD1 ILE A 57 -23.919 -6.195 -23.632 1.00 25.35 C ATOM 0 H ILE A 57 -24.398 -2.881 -22.712 1.00 70.44 H new ATOM 0 HA ILE A 57 -26.146 -5.016 -22.842 1.00 11.21 H new ATOM 0 HB ILE A 57 -24.079 -4.351 -20.702 1.00 11.44 H new ATOM 0 HG12 ILE A 57 -23.121 -4.341 -22.943 1.00 45.21 H new ATOM 0 HG13 ILE A 57 -22.566 -5.741 -22.047 1.00 45.21 H new ATOM 0 HG21 ILE A 57 -24.011 -6.784 -20.312 1.00 20.02 H new ATOM 0 HG22 ILE A 57 -25.621 -6.109 -19.965 1.00 20.02 H new ATOM 0 HG23 ILE A 57 -25.339 -7.005 -21.477 1.00 20.02 H new ATOM 0 HD11 ILE A 57 -23.115 -6.338 -24.354 1.00 25.35 H new ATOM 0 HD12 ILE A 57 -24.212 -7.160 -23.218 1.00 25.35 H new ATOM 0 HD13 ILE A 57 -24.775 -5.738 -24.128 1.00 25.35 H new ATOM 867 N ASP A 58 -26.608 -3.089 -20.199 1.00 20.21 N ATOM 868 CA ASP A 58 -27.542 -2.768 -19.127 1.00 22.34 C ATOM 869 C ASP A 58 -28.920 -2.434 -19.687 1.00 0.54 C ATOM 870 O ASP A 58 -29.935 -2.943 -19.212 1.00 42.41 O ATOM 871 CB ASP A 58 -27.016 -1.593 -18.299 1.00 72.11 C ATOM 872 CG ASP A 58 -26.132 -2.043 -17.151 1.00 63.01 C ATOM 873 OD1 ASP A 58 -24.919 -2.235 -17.378 1.00 12.01 O1- ATOM 874 OD2 ASP A 58 -26.654 -2.205 -16.028 1.00 54.51 O ATOM 0 H ASP A 58 -25.822 -2.444 -20.280 1.00 20.21 H new ATOM 0 HA ASP A 58 -27.634 -3.644 -18.485 1.00 22.34 H new ATOM 0 HB2 ASP A 58 -26.453 -0.920 -18.945 1.00 72.11 H new ATOM 0 HB3 ASP A 58 -27.858 -1.025 -17.904 1.00 72.11 H new ATOM 879 N LYS A 59 -28.948 -1.575 -20.700 1.00 63.32 N ATOM 880 CA LYS A 59 -30.201 -1.172 -21.327 1.00 22.14 C ATOM 881 C LYS A 59 -30.925 -2.376 -21.921 1.00 34.42 C ATOM 882 O LYS A 59 -32.138 -2.517 -21.775 1.00 33.21 O ATOM 883 CB LYS A 59 -29.939 -0.132 -22.419 1.00 24.53 C ATOM 884 CG LYS A 59 -30.163 1.299 -21.963 1.00 31.52 C ATOM 885 CD LYS A 59 -31.531 1.810 -22.381 1.00 24.14 C ATOM 886 CE LYS A 59 -32.392 2.151 -21.174 1.00 0.53 C ATOM 887 NZ LYS A 59 -33.636 2.869 -21.565 1.00 13.54 N1+ ATOM 0 H LYS A 59 -28.117 -1.144 -21.105 1.00 63.32 H new ATOM 0 HA LYS A 59 -30.836 -0.731 -20.559 1.00 22.14 H new ATOM 0 HB2 LYS A 59 -28.912 -0.236 -22.769 1.00 24.53 H new ATOM 0 HB3 LYS A 59 -30.588 -0.339 -23.270 1.00 24.53 H new ATOM 0 HG2 LYS A 59 -30.068 1.355 -20.879 1.00 31.52 H new ATOM 0 HG3 LYS A 59 -29.390 1.941 -22.384 1.00 31.52 H new ATOM 0 HD2 LYS A 59 -31.414 2.694 -23.007 1.00 24.14 H new ATOM 0 HD3 LYS A 59 -32.033 1.055 -22.986 1.00 24.14 H new ATOM 0 HE2 LYS A 59 -32.653 1.235 -20.644 1.00 0.53 H new ATOM 0 HE3 LYS A 59 -31.819 2.768 -20.482 1.00 0.53 H new ATOM 0 HZ1 LYS A 59 -34.195 3.083 -20.715 1.00 13.54 H new ATOM 0 HZ2 LYS A 59 -33.388 3.756 -22.049 1.00 13.54 H new ATOM 0 HZ3 LYS A 59 -34.196 2.270 -22.205 1.00 13.54 H new ATOM 901 N ALA A 60 -30.171 -3.243 -22.590 1.00 10.13 N ATOM 902 CA ALA A 60 -30.740 -4.437 -23.202 1.00 51.11 C ATOM 903 C ALA A 60 -31.263 -5.401 -22.143 1.00 0.25 C ATOM 904 O ALA A 60 -32.444 -5.746 -22.132 1.00 3.21 O ATOM 905 CB ALA A 60 -29.704 -5.124 -24.080 1.00 31.23 C ATOM 0 H ALA A 60 -29.165 -3.140 -22.722 1.00 10.13 H new ATOM 0 HA ALA A 60 -31.582 -4.131 -23.823 1.00 51.11 H new ATOM 0 HB1 ALA A 60 -30.142 -6.014 -24.531 1.00 31.23 H new ATOM 0 HB2 ALA A 60 -29.382 -4.440 -24.866 1.00 31.23 H new ATOM 0 HB3 ALA A 60 -28.845 -5.410 -23.473 1.00 31.23 H new ATOM 911 N LYS A 61 -30.376 -5.834 -21.254 1.00 24.40 N ATOM 912 CA LYS A 61 -30.747 -6.758 -20.189 1.00 32.00 C ATOM 913 C LYS A 61 -31.923 -6.217 -19.383 1.00 11.04 C ATOM 914 O LYS A 61 -32.931 -6.901 -19.199 1.00 65.12 O ATOM 915 CB LYS A 61 -29.553 -7.009 -19.264 1.00 24.00 C ATOM 916 CG LYS A 61 -29.624 -8.335 -18.526 1.00 64.50 C ATOM 917 CD LYS A 61 -29.188 -9.490 -19.412 1.00 73.32 C ATOM 918 CE LYS A 61 -30.067 -10.714 -19.204 1.00 25.22 C ATOM 919 NZ LYS A 61 -29.289 -11.979 -19.313 1.00 33.34 N1+ ATOM 0 H LYS A 61 -29.394 -5.559 -21.250 1.00 24.40 H new ATOM 0 HA LYS A 61 -31.047 -7.700 -20.648 1.00 32.00 H new ATOM 0 HB2 LYS A 61 -28.636 -6.979 -19.852 1.00 24.00 H new ATOM 0 HB3 LYS A 61 -29.492 -6.200 -18.536 1.00 24.00 H new ATOM 0 HG2 LYS A 61 -28.989 -8.294 -17.641 1.00 64.50 H new ATOM 0 HG3 LYS A 61 -30.643 -8.506 -18.180 1.00 64.50 H new ATOM 0 HD2 LYS A 61 -29.230 -9.184 -20.457 1.00 73.32 H new ATOM 0 HD3 LYS A 61 -28.150 -9.745 -19.196 1.00 73.32 H new ATOM 0 HE2 LYS A 61 -30.538 -10.661 -18.223 1.00 25.22 H new ATOM 0 HE3 LYS A 61 -30.869 -10.716 -19.943 1.00 25.22 H new ATOM 0 HZ1 LYS A 61 -29.923 -12.790 -19.165 1.00 33.34 H new ATOM 0 HZ2 LYS A 61 -28.860 -12.042 -20.258 1.00 33.34 H new ATOM 0 HZ3 LYS A 61 -28.540 -11.989 -18.592 1.00 33.34 H new ATOM 933 N THR A 62 -31.790 -4.983 -18.907 1.00 74.35 N ATOM 934 CA THR A 62 -32.842 -4.350 -18.121 1.00 31.43 C ATOM 935 C THR A 62 -33.094 -5.110 -16.825 1.00 20.45 C ATOM 936 O THR A 62 -34.129 -4.934 -16.180 1.00 14.02 O ATOM 937 CB THR A 62 -34.158 -4.259 -18.915 1.00 44.14 C ATOM 938 OG1 THR A 62 -33.879 -4.052 -20.304 1.00 22.23 O ATOM 939 CG2 THR A 62 -35.029 -3.126 -18.393 1.00 10.12 C ATOM 0 H THR A 62 -30.964 -4.402 -19.052 1.00 74.35 H new ATOM 0 HA THR A 62 -32.498 -3.343 -17.886 1.00 31.43 H new ATOM 0 HB THR A 62 -34.698 -5.198 -18.789 1.00 44.14 H new ATOM 0 HG1 THR A 62 -33.146 -3.408 -20.398 1.00 22.23 H new ATOM 0 HG21 THR A 62 -35.953 -3.082 -18.970 1.00 10.12 H new ATOM 0 HG22 THR A 62 -35.265 -3.302 -17.343 1.00 10.12 H new ATOM 0 HG23 THR A 62 -34.494 -2.181 -18.491 1.00 10.12 H new ATOM 947 N THR A 63 -32.142 -5.957 -16.446 1.00 31.00 N ATOM 948 CA THR A 63 -32.261 -6.746 -15.226 1.00 34.51 C ATOM 949 C THR A 63 -31.528 -6.081 -14.067 1.00 2.53 C ATOM 950 O THR A 63 -31.957 -6.167 -12.916 1.00 45.35 O ATOM 951 CB THR A 63 -31.706 -8.169 -15.421 1.00 0.02 C ATOM 952 OG1 THR A 63 -32.410 -8.830 -16.478 1.00 72.30 O ATOM 953 CG2 THR A 63 -31.830 -8.979 -14.139 1.00 21.21 C ATOM 0 H THR A 63 -31.279 -6.114 -16.967 1.00 31.00 H new ATOM 0 HA THR A 63 -33.324 -6.808 -14.992 1.00 34.51 H new ATOM 0 HB THR A 63 -30.651 -8.090 -15.682 1.00 0.02 H new ATOM 0 HG1 THR A 63 -32.049 -9.734 -16.596 1.00 72.30 H new ATOM 0 HG21 THR A 63 -31.431 -9.980 -14.301 1.00 21.21 H new ATOM 0 HG22 THR A 63 -31.268 -8.489 -13.344 1.00 21.21 H new ATOM 0 HG23 THR A 63 -32.879 -9.048 -13.852 1.00 21.21 H new ATOM 961 N LEU A 64 -30.421 -5.416 -14.378 1.00 2.33 N ATOM 962 CA LEU A 64 -29.627 -4.733 -13.361 1.00 62.40 C ATOM 963 C LEU A 64 -30.004 -3.258 -13.276 1.00 62.51 C ATOM 964 O LEU A 64 -29.311 -2.466 -12.636 1.00 12.23 O ATOM 965 CB LEU A 64 -28.136 -4.874 -13.671 1.00 53.42 C ATOM 966 CG LEU A 64 -27.513 -6.237 -13.365 1.00 40.33 C ATOM 967 CD1 LEU A 64 -26.353 -6.518 -14.307 1.00 75.53 C ATOM 968 CD2 LEU A 64 -27.052 -6.300 -11.916 1.00 32.33 C ATOM 0 H LEU A 64 -30.052 -5.335 -15.326 1.00 2.33 H new ATOM 0 HA LEU A 64 -29.837 -5.198 -12.398 1.00 62.40 H new ATOM 0 HB2 LEU A 64 -27.983 -4.656 -14.728 1.00 53.42 H new ATOM 0 HB3 LEU A 64 -27.595 -4.114 -13.107 1.00 53.42 H new ATOM 0 HG LEU A 64 -28.272 -7.004 -13.518 1.00 40.33 H new ATOM 0 HD11 LEU A 64 -25.923 -7.492 -14.074 1.00 75.53 H new ATOM 0 HD12 LEU A 64 -26.712 -6.517 -15.336 1.00 75.53 H new ATOM 0 HD13 LEU A 64 -25.592 -5.747 -14.187 1.00 75.53 H new ATOM 0 HD21 LEU A 64 -26.611 -7.277 -11.716 1.00 32.33 H new ATOM 0 HD22 LEU A 64 -26.309 -5.523 -11.737 1.00 32.33 H new ATOM 0 HD23 LEU A 64 -27.905 -6.145 -11.256 1.00 32.33 H new TER 980 LEU A 64