USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=15 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 Set 1.1: A 46 GLN :FLIP amide:sc= 1.07 F(o=-1.3,f=-0.4) USER MOD Set 1.2: A 50 HIS : no HD1:sc= -1.48 K(o=-0.4,f=-6.5) USER MOD Set 2.1: A 16 HIS :FLIP no HD1:sc= 0.0663 F(o=-1.1,f=0.15) USER MOD Set 2.2: A 25 LYS NZ :NH3+ 167:sc= 0.0803 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ -115:sc= 0.109 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 139:sc= 0.239 USER MOD Single : A 9 HIS :FLIP no HD1:sc= -0.218 F(o=-1.3,f=-0.22) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.169 X(o=-0.17,f=-0.027) USER MOD Single : A 17 SER OG : rot 165:sc= 0.016 USER MOD Single : A 23 MET CE :methyl 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= -0.192 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) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 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 -48:sc= 0.274 USER MOD Single : A 63 THR OG1 : rot 180:sc= -0.0167 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.852 -9.445 -5.987 1.00 21.25 N ATOM 2 CA ALA A 1 -4.346 -8.610 -4.905 1.00 63.31 C ATOM 3 C ALA A 1 -4.994 -7.230 -4.927 1.00 25.44 C ATOM 4 O ALA A 1 -5.679 -6.869 -5.884 1.00 14.03 O ATOM 5 CB ALA A 1 -2.832 -8.485 -5.000 1.00 70.14 C ATOM 0 H1 ALA A 1 -5.376 -10.250 -5.588 1.00 21.25 H new ATOM 0 H2 ALA A 1 -5.486 -8.884 -6.591 1.00 21.25 H new ATOM 0 H3 ALA A 1 -4.055 -9.798 -6.555 1.00 21.25 H new ATOM 0 HA ALA A 1 -4.603 -9.088 -3.960 1.00 63.31 H new ATOM 0 HB1 ALA A 1 -2.467 -7.859 -4.186 1.00 70.14 H new ATOM 0 HB2 ALA A 1 -2.380 -9.474 -4.928 1.00 70.14 H new ATOM 0 HB3 ALA A 1 -2.563 -8.032 -5.955 1.00 70.14 H new ATOM 11 N LYS A 2 -4.777 -6.463 -3.865 1.00 52.44 N ATOM 12 CA LYS A 2 -5.340 -5.121 -3.760 1.00 74.11 C ATOM 13 C LYS A 2 -4.235 -4.071 -3.703 1.00 52.34 C ATOM 14 O LYS A 2 -4.475 -2.925 -3.322 1.00 70.11 O ATOM 15 CB LYS A 2 -6.227 -5.013 -2.518 1.00 63.21 C ATOM 16 CG LYS A 2 -5.681 -5.762 -1.314 1.00 32.32 C ATOM 17 CD LYS A 2 -4.360 -5.175 -0.846 1.00 65.15 C ATOM 18 CE LYS A 2 -3.873 -5.848 0.429 1.00 63.11 C ATOM 19 NZ LYS A 2 -2.626 -6.630 0.202 1.00 21.03 N1+ ATOM 0 H LYS A 2 -4.215 -6.747 -3.063 1.00 52.44 H new ATOM 0 HA LYS A 2 -5.946 -4.937 -4.647 1.00 74.11 H new ATOM 0 HB2 LYS A 2 -6.347 -3.961 -2.258 1.00 63.21 H new ATOM 0 HB3 LYS A 2 -7.219 -5.398 -2.756 1.00 63.21 H new ATOM 0 HG2 LYS A 2 -6.406 -5.724 -0.501 1.00 32.32 H new ATOM 0 HG3 LYS A 2 -5.543 -6.813 -1.569 1.00 32.32 H new ATOM 0 HD2 LYS A 2 -3.611 -5.291 -1.629 1.00 65.15 H new ATOM 0 HD3 LYS A 2 -4.477 -4.105 -0.673 1.00 65.15 H new ATOM 0 HE2 LYS A 2 -3.693 -5.092 1.193 1.00 63.11 H new ATOM 0 HE3 LYS A 2 -4.651 -6.508 0.811 1.00 63.11 H new ATOM 0 HZ1 LYS A 2 -2.327 -7.073 1.094 1.00 21.03 H new ATOM 0 HZ2 LYS A 2 -2.804 -7.368 -0.509 1.00 21.03 H new ATOM 0 HZ3 LYS A 2 -1.875 -5.996 -0.138 1.00 21.03 H new ATOM 33 N ALA A 3 -3.026 -4.469 -4.084 1.00 64.25 N ATOM 34 CA ALA A 3 -1.887 -3.560 -4.078 1.00 31.33 C ATOM 35 C ALA A 3 -1.806 -2.773 -5.381 1.00 23.32 C ATOM 36 O ALA A 3 -0.740 -2.668 -5.990 1.00 25.12 O ATOM 37 CB ALA A 3 -0.596 -4.333 -3.845 1.00 61.53 C ATOM 0 H ALA A 3 -2.810 -5.414 -4.401 1.00 64.25 H new ATOM 0 HA ALA A 3 -2.025 -2.850 -3.263 1.00 31.33 H new ATOM 0 HB1 ALA A 3 0.247 -3.642 -3.843 1.00 61.53 H new ATOM 0 HB2 ALA A 3 -0.647 -4.846 -2.884 1.00 61.53 H new ATOM 0 HB3 ALA A 3 -0.462 -5.066 -4.641 1.00 61.53 H new ATOM 43 N CYS A 4 -2.938 -2.221 -5.805 1.00 53.13 N ATOM 44 CA CYS A 4 -2.996 -1.444 -7.037 1.00 52.33 C ATOM 45 C CYS A 4 -4.028 -0.325 -6.926 1.00 70.01 C ATOM 46 O CYS A 4 -4.606 -0.101 -5.862 1.00 73.21 O ATOM 47 CB CYS A 4 -3.337 -2.351 -8.221 1.00 32.33 C ATOM 48 SG CYS A 4 -4.942 -3.200 -8.070 1.00 22.35 S ATOM 0 H CYS A 4 -3.828 -2.298 -5.313 1.00 53.13 H new ATOM 0 HA CYS A 4 -2.016 -0.996 -7.201 1.00 52.33 H new ATOM 0 HB2 CYS A 4 -3.338 -1.754 -9.133 1.00 32.33 H new ATOM 0 HB3 CYS A 4 -2.551 -3.099 -8.330 1.00 32.33 H new ATOM 53 N THR A 5 -4.255 0.374 -8.034 1.00 60.13 N ATOM 54 CA THR A 5 -5.216 1.470 -8.062 1.00 64.22 C ATOM 55 C THR A 5 -6.452 1.098 -8.873 1.00 53.22 C ATOM 56 O THR A 5 -6.571 1.427 -10.053 1.00 44.11 O ATOM 57 CB THR A 5 -4.593 2.749 -8.653 1.00 11.31 C ATOM 58 OG1 THR A 5 -3.345 3.029 -8.009 1.00 22.42 O ATOM 59 CG2 THR A 5 -5.532 3.934 -8.489 1.00 64.43 C ATOM 0 H THR A 5 -3.787 0.201 -8.923 1.00 60.13 H new ATOM 0 HA THR A 5 -5.507 1.661 -7.029 1.00 64.22 H new ATOM 0 HB THR A 5 -4.423 2.586 -9.717 1.00 11.31 H new ATOM 0 HG1 THR A 5 -2.691 3.324 -8.677 1.00 22.42 H new ATOM 0 HG21 THR A 5 -5.070 4.825 -8.914 1.00 64.43 H new ATOM 0 HG22 THR A 5 -6.470 3.730 -9.006 1.00 64.43 H new ATOM 0 HG23 THR A 5 -5.730 4.098 -7.430 1.00 64.43 H new ATOM 67 N PRO A 6 -7.395 0.397 -8.227 1.00 54.44 N ATOM 68 CA PRO A 6 -8.640 -0.034 -8.870 1.00 32.01 C ATOM 69 C PRO A 6 -9.573 1.134 -9.168 1.00 63.21 C ATOM 70 O PRO A 6 -9.192 2.297 -9.032 1.00 63.10 O ATOM 71 CB PRO A 6 -9.268 -0.971 -7.835 1.00 55.40 C ATOM 72 CG PRO A 6 -8.712 -0.520 -6.529 1.00 74.41 C ATOM 73 CD PRO A 6 -7.320 -0.029 -6.819 1.00 62.15 C ATOM 0 HA PRO A 6 -8.458 -0.505 -9.836 1.00 32.01 H new ATOM 0 HB2 PRO A 6 -10.356 -0.902 -7.847 1.00 55.40 H new ATOM 0 HB3 PRO A 6 -9.012 -2.011 -8.036 1.00 55.40 H new ATOM 0 HG2 PRO A 6 -9.323 0.272 -6.097 1.00 74.41 H new ATOM 0 HG3 PRO A 6 -8.695 -1.338 -5.809 1.00 74.41 H new ATOM 0 HD2 PRO A 6 -7.040 0.796 -6.164 1.00 62.15 H new ATOM 0 HD3 PRO A 6 -6.579 -0.815 -6.676 1.00 62.15 H new ATOM 81 N LEU A 7 -10.798 0.818 -9.575 1.00 22.22 N ATOM 82 CA LEU A 7 -11.787 1.842 -9.891 1.00 75.40 C ATOM 83 C LEU A 7 -12.158 2.644 -8.648 1.00 30.53 C ATOM 84 O LEU A 7 -12.264 2.094 -7.550 1.00 55.12 O ATOM 85 CB LEU A 7 -13.040 1.201 -10.490 1.00 3.31 C ATOM 86 CG LEU A 7 -13.850 2.077 -11.448 1.00 43.32 C ATOM 87 CD1 LEU A 7 -13.137 2.204 -12.785 1.00 12.44 C ATOM 88 CD2 LEU A 7 -15.248 1.508 -11.638 1.00 1.31 C ATOM 0 H LEU A 7 -11.130 -0.139 -9.694 1.00 22.22 H new ATOM 0 HA LEU A 7 -11.348 2.522 -10.622 1.00 75.40 H new ATOM 0 HB2 LEU A 7 -12.743 0.296 -11.020 1.00 3.31 H new ATOM 0 HB3 LEU A 7 -13.692 0.892 -9.673 1.00 3.31 H new ATOM 0 HG LEU A 7 -13.941 3.072 -11.012 1.00 43.32 H new ATOM 0 HD11 LEU A 7 -13.727 2.830 -13.454 1.00 12.44 H new ATOM 0 HD12 LEU A 7 -12.157 2.657 -12.633 1.00 12.44 H new ATOM 0 HD13 LEU A 7 -13.015 1.215 -13.227 1.00 12.44 H new ATOM 0 HD21 LEU A 7 -15.810 2.144 -12.322 1.00 1.31 H new ATOM 0 HD22 LEU A 7 -15.178 0.502 -12.052 1.00 1.31 H new ATOM 0 HD23 LEU A 7 -15.759 1.470 -10.676 1.00 1.31 H new ATOM 100 N LEU A 8 -12.355 3.946 -8.827 1.00 51.05 N ATOM 101 CA LEU A 8 -12.716 4.824 -7.719 1.00 40.14 C ATOM 102 C LEU A 8 -11.580 4.919 -6.707 1.00 4.43 C ATOM 103 O LEU A 8 -11.783 4.713 -5.509 1.00 30.13 O ATOM 104 CB LEU A 8 -13.986 4.316 -7.033 1.00 72.31 C ATOM 105 CG LEU A 8 -15.107 3.843 -7.959 1.00 12.42 C ATOM 106 CD1 LEU A 8 -16.262 3.274 -7.151 1.00 45.40 C ATOM 107 CD2 LEU A 8 -15.585 4.985 -8.844 1.00 63.03 C ATOM 0 H LEU A 8 -12.271 4.417 -9.728 1.00 51.05 H new ATOM 0 HA LEU A 8 -12.902 5.820 -8.122 1.00 40.14 H new ATOM 0 HB2 LEU A 8 -13.714 3.491 -6.375 1.00 72.31 H new ATOM 0 HB3 LEU A 8 -14.377 5.113 -6.401 1.00 72.31 H new ATOM 0 HG LEU A 8 -14.714 3.053 -8.599 1.00 12.42 H new ATOM 0 HD11 LEU A 8 -17.050 2.943 -7.827 1.00 45.40 H new ATOM 0 HD12 LEU A 8 -15.911 2.428 -6.560 1.00 45.40 H new ATOM 0 HD13 LEU A 8 -16.654 4.043 -6.486 1.00 45.40 H new ATOM 0 HD21 LEU A 8 -16.383 4.630 -9.496 1.00 63.03 H new ATOM 0 HD22 LEU A 8 -15.960 5.796 -8.220 1.00 63.03 H new ATOM 0 HD23 LEU A 8 -14.755 5.348 -9.450 1.00 63.03 H new ATOM 119 N HIS A 9 -10.385 5.235 -7.194 1.00 61.34 N ATOM 120 CA HIS A 9 -9.215 5.360 -6.330 1.00 23.40 C ATOM 121 C HIS A 9 -8.290 6.468 -6.827 1.00 11.43 C ATOM 122 O HIS A 9 -8.421 6.940 -7.957 1.00 10.21 O ATOM 123 CB HIS A 9 -8.457 4.035 -6.269 1.00 2.14 C ATOM 124 CG HIS A 9 -8.895 3.145 -5.146 1.00 10.32 C ATOM 125 ND1 HIS A 9 -10.053 2.472 -4.950 1.00 41.23 N flip ATOM 126 CD2 HIS A 9 -8.103 2.868 -4.052 1.00 41.42 C flip ATOM 127 CE1 HIS A 9 -9.939 1.805 -3.755 1.00 33.32 C flip ATOM 128 NE2 HIS A 9 -8.753 2.060 -3.233 1.00 43.32 N flip ATOM 0 H HIS A 9 -10.200 5.409 -8.182 1.00 61.34 H new ATOM 0 HA HIS A 9 -9.558 5.619 -5.328 1.00 23.40 H new ATOM 0 HB2 HIS A 9 -8.589 3.507 -7.213 1.00 2.14 H new ATOM 0 HB3 HIS A 9 -7.392 4.240 -6.165 1.00 2.14 H new ATOM 0 HD2 HIS A 9 -7.107 3.252 -3.890 1.00 41.42 H new ATOM 0 HE1 HIS A 9 -10.696 1.174 -3.314 1.00 33.32 H new ATOM 0 HE2 HIS A 9 -8.399 1.695 -2.349 1.00 43.32 H new ATOM 136 N ASP A 10 -7.356 6.876 -5.976 1.00 21.22 N ATOM 137 CA ASP A 10 -6.409 7.928 -6.327 1.00 11.11 C ATOM 138 C ASP A 10 -5.459 7.458 -7.426 1.00 23.51 C ATOM 139 O ASP A 10 -4.531 6.691 -7.172 1.00 40.04 O ATOM 140 CB ASP A 10 -5.610 8.358 -5.096 1.00 43.23 C ATOM 141 CG ASP A 10 -5.000 7.180 -4.361 1.00 63.15 C ATOM 142 OD1 ASP A 10 -5.731 6.517 -3.595 1.00 1.34 O ATOM 143 OD2 ASP A 10 -3.794 6.922 -4.552 1.00 64.55 O1- ATOM 0 H ASP A 10 -7.234 6.494 -5.038 1.00 21.22 H new ATOM 0 HA ASP A 10 -6.975 8.782 -6.699 1.00 11.11 H new ATOM 0 HB2 ASP A 10 -4.818 9.042 -5.401 1.00 43.23 H new ATOM 0 HB3 ASP A 10 -6.262 8.908 -4.417 1.00 43.23 H new ATOM 148 N CYS A 11 -5.700 7.924 -8.648 1.00 14.53 N ATOM 149 CA CYS A 11 -4.868 7.552 -9.785 1.00 71.42 C ATOM 150 C CYS A 11 -3.937 8.695 -10.176 1.00 22.31 C ATOM 151 O CYS A 11 -3.222 8.614 -11.174 1.00 13.31 O ATOM 152 CB CYS A 11 -5.744 7.162 -10.978 1.00 21.42 C ATOM 153 SG CYS A 11 -6.532 8.576 -11.815 1.00 44.44 S ATOM 0 H CYS A 11 -6.465 8.560 -8.875 1.00 14.53 H new ATOM 0 HA CYS A 11 -4.260 6.696 -9.493 1.00 71.42 H new ATOM 0 HB2 CYS A 11 -5.135 6.619 -11.701 1.00 21.42 H new ATOM 0 HB3 CYS A 11 -6.520 6.477 -10.637 1.00 21.42 H new ATOM 158 N SER A 12 -3.952 9.761 -9.382 1.00 11.31 N ATOM 159 CA SER A 12 -3.111 10.923 -9.646 1.00 72.32 C ATOM 160 C SER A 12 -1.662 10.504 -9.874 1.00 5.00 C ATOM 161 O SER A 12 -1.018 10.947 -10.825 1.00 64.15 O ATOM 162 CB SER A 12 -3.192 11.911 -8.481 1.00 3.54 C ATOM 163 OG SER A 12 -2.019 12.705 -8.404 1.00 62.32 O ATOM 0 H SER A 12 -4.537 9.844 -8.551 1.00 11.31 H new ATOM 0 HA SER A 12 -3.476 11.408 -10.551 1.00 72.32 H new ATOM 0 HB2 SER A 12 -4.063 12.554 -8.605 1.00 3.54 H new ATOM 0 HB3 SER A 12 -3.329 11.366 -7.547 1.00 3.54 H new ATOM 0 HG SER A 12 -2.095 13.330 -7.653 1.00 62.32 H new ATOM 169 N HIS A 13 -1.154 9.649 -8.992 1.00 4.34 N ATOM 170 CA HIS A 13 0.220 9.169 -9.096 1.00 2.24 C ATOM 171 C HIS A 13 0.273 7.822 -9.810 1.00 12.33 C ATOM 172 O HIS A 13 1.255 7.088 -9.701 1.00 1.15 O ATOM 173 CB HIS A 13 0.847 9.049 -7.707 1.00 32.34 C ATOM 174 CG HIS A 13 1.416 10.335 -7.194 1.00 52.22 C ATOM 175 ND1 HIS A 13 1.877 10.493 -5.903 1.00 71.50 N ATOM 176 CD2 HIS A 13 1.600 11.529 -7.804 1.00 15.22 C ATOM 177 CE1 HIS A 13 2.317 11.728 -5.742 1.00 13.24 C ATOM 178 NE2 HIS A 13 2.160 12.377 -6.881 1.00 13.43 N ATOM 0 H HIS A 13 -1.673 9.274 -8.198 1.00 4.34 H new ATOM 0 HA HIS A 13 0.788 9.892 -9.681 1.00 2.24 H new ATOM 0 HB2 HIS A 13 0.093 8.690 -7.007 1.00 32.34 H new ATOM 0 HB3 HIS A 13 1.637 8.298 -7.737 1.00 32.34 H new ATOM 0 HD2 HIS A 13 1.352 11.770 -8.827 1.00 15.22 H new ATOM 0 HE1 HIS A 13 2.734 12.137 -4.834 1.00 13.24 H new ATOM 0 HE2 HIS A 13 2.414 13.351 -7.048 1.00 13.43 H new ATOM 186 N ASP A 14 -0.791 7.502 -10.539 1.00 31.12 N ATOM 187 CA ASP A 14 -0.867 6.243 -11.270 1.00 53.21 C ATOM 188 C ASP A 14 -1.722 6.393 -12.524 1.00 3.22 C ATOM 189 O ASP A 14 -2.947 6.274 -12.470 1.00 63.53 O ATOM 190 CB ASP A 14 -1.439 5.143 -10.377 1.00 55.50 C ATOM 191 CG ASP A 14 -0.363 4.411 -9.597 1.00 14.23 C ATOM 192 OD1 ASP A 14 0.774 4.310 -10.106 1.00 73.35 O ATOM 193 OD2 ASP A 14 -0.657 3.941 -8.479 1.00 75.23 O1- ATOM 0 H ASP A 14 -1.613 8.098 -10.639 1.00 31.12 H new ATOM 0 HA ASP A 14 0.143 5.966 -11.572 1.00 53.21 H new ATOM 0 HB2 ASP A 14 -2.155 5.580 -9.681 1.00 55.50 H new ATOM 0 HB3 ASP A 14 -1.987 4.429 -10.991 1.00 55.50 H new ATOM 198 N ARG A 15 -1.070 6.657 -13.652 1.00 64.03 N ATOM 199 CA ARG A 15 -1.772 6.826 -14.918 1.00 4.32 C ATOM 200 C ARG A 15 -2.208 5.476 -15.482 1.00 4.41 C ATOM 201 O ARG A 15 -3.398 5.158 -15.506 1.00 43.02 O ATOM 202 CB ARG A 15 -0.878 7.548 -15.928 1.00 74.20 C ATOM 203 CG ARG A 15 -0.318 8.864 -15.415 1.00 72.23 C ATOM 204 CD ARG A 15 0.548 9.547 -16.462 1.00 3.00 C ATOM 205 NE ARG A 15 -0.122 10.696 -17.062 1.00 2.51 N ATOM 206 CZ ARG A 15 -0.250 11.872 -16.456 1.00 10.11 C ATOM 207 NH1 ARG A 15 0.245 12.052 -15.240 1.00 41.30 N1+ ATOM 208 NH2 ARG A 15 -0.875 12.870 -17.069 1.00 12.33 N ATOM 0 H ARG A 15 -0.057 6.758 -13.714 1.00 64.03 H new ATOM 0 HA ARG A 15 -2.662 7.428 -14.734 1.00 4.32 H new ATOM 0 HB2 ARG A 15 -0.051 6.893 -16.201 1.00 74.20 H new ATOM 0 HB3 ARG A 15 -1.450 7.736 -16.837 1.00 74.20 H new ATOM 0 HG2 ARG A 15 -1.138 9.524 -15.133 1.00 72.23 H new ATOM 0 HG3 ARG A 15 0.271 8.684 -14.515 1.00 72.23 H new ATOM 0 HD2 ARG A 15 1.483 9.871 -16.004 1.00 3.00 H new ATOM 0 HD3 ARG A 15 0.807 8.831 -17.242 1.00 3.00 H new ATOM 0 HE ARG A 15 -0.514 10.591 -17.998 1.00 2.51 H new ATOM 0 HH11 ARG A 15 0.726 11.287 -14.767 1.00 41.30 H new ATOM 0 HH12 ARG A 15 0.145 12.956 -14.777 1.00 41.30 H new ATOM 0 HH21 ARG A 15 -1.257 12.734 -18.005 1.00 12.33 H new ATOM 0 HH22 ARG A 15 -0.973 13.772 -16.604 1.00 12.33 H new ATOM 222 N HIS A 16 -1.239 4.689 -15.936 1.00 60.52 N ATOM 223 CA HIS A 16 -1.522 3.373 -16.500 1.00 71.22 C ATOM 224 C HIS A 16 -1.206 2.272 -15.493 1.00 51.21 C ATOM 225 O HIS A 16 -0.922 1.135 -15.872 1.00 53.24 O ATOM 226 CB HIS A 16 -0.715 3.159 -17.780 1.00 2.14 C ATOM 227 CG HIS A 16 -1.321 3.810 -18.986 1.00 60.33 C ATOM 228 ND1 HIS A 16 -2.343 4.689 -19.097 1.00 63.05 N flip ATOM 229 CD2 HIS A 16 -0.874 3.578 -20.270 1.00 10.22 C flip ATOM 230 CE1 HIS A 16 -2.495 4.970 -20.433 1.00 13.22 C flip ATOM 231 NE2 HIS A 16 -1.596 4.287 -21.119 1.00 11.21 N flip ATOM 0 H HIS A 16 -0.250 4.939 -15.925 1.00 60.52 H new ATOM 0 HA HIS A 16 -2.584 3.328 -16.739 1.00 71.22 H new ATOM 0 HB2 HIS A 16 0.292 3.549 -17.634 1.00 2.14 H new ATOM 0 HB3 HIS A 16 -0.619 2.089 -17.965 1.00 2.14 H new ATOM 0 HD2 HIS A 16 -0.061 2.920 -20.539 1.00 10.22 H new ATOM 0 HE1 HIS A 16 -3.230 5.640 -20.854 1.00 13.22 H new ATOM 0 HE2 HIS A 16 -1.479 4.304 -22.132 1.00 11.21 H new ATOM 239 N SER A 17 -1.256 2.615 -14.210 1.00 52.33 N ATOM 240 CA SER A 17 -0.969 1.656 -13.150 1.00 12.24 C ATOM 241 C SER A 17 -2.259 1.061 -12.592 1.00 10.50 C ATOM 242 O SER A 17 -2.233 0.081 -11.849 1.00 72.04 O ATOM 243 CB SER A 17 -0.176 2.326 -12.027 1.00 1.43 C ATOM 244 OG SER A 17 1.219 2.218 -12.253 1.00 40.44 O ATOM 0 H SER A 17 -1.493 3.550 -13.879 1.00 52.33 H new ATOM 0 HA SER A 17 -0.371 0.850 -13.576 1.00 12.24 H new ATOM 0 HB2 SER A 17 -0.456 3.377 -11.957 1.00 1.43 H new ATOM 0 HB3 SER A 17 -0.430 1.864 -11.073 1.00 1.43 H new ATOM 0 HG SER A 17 1.695 2.842 -11.666 1.00 40.44 H new ATOM 250 N CYS A 18 -3.386 1.663 -12.958 1.00 11.54 N ATOM 251 CA CYS A 18 -4.687 1.195 -12.496 1.00 21.42 C ATOM 252 C CYS A 18 -4.845 -0.303 -12.739 1.00 75.02 C ATOM 253 O CYS A 18 -4.252 -0.859 -13.665 1.00 62.43 O ATOM 254 CB CYS A 18 -5.808 1.959 -13.204 1.00 4.54 C ATOM 255 SG CYS A 18 -6.342 3.469 -12.336 1.00 3.52 S ATOM 0 H CYS A 18 -3.424 2.476 -13.573 1.00 11.54 H new ATOM 0 HA CYS A 18 -4.751 1.379 -11.424 1.00 21.42 H new ATOM 0 HB2 CYS A 18 -5.473 2.228 -14.206 1.00 4.54 H new ATOM 0 HB3 CYS A 18 -6.666 1.297 -13.321 1.00 4.54 H new ATOM 260 N CYS A 19 -5.648 -0.951 -11.902 1.00 14.01 N ATOM 261 CA CYS A 19 -5.885 -2.385 -12.025 1.00 14.12 C ATOM 262 C CYS A 19 -6.608 -2.707 -13.331 1.00 4.11 C ATOM 263 O CYS A 19 -7.261 -1.845 -13.919 1.00 63.21 O ATOM 264 CB CYS A 19 -6.705 -2.891 -10.838 1.00 64.14 C ATOM 265 SG CYS A 19 -6.092 -2.330 -9.216 1.00 44.12 S ATOM 0 H CYS A 19 -6.146 -0.506 -11.131 1.00 14.01 H new ATOM 0 HA CYS A 19 -4.918 -2.888 -12.031 1.00 14.12 H new ATOM 0 HB2 CYS A 19 -7.738 -2.563 -10.957 1.00 64.14 H new ATOM 0 HB3 CYS A 19 -6.713 -3.981 -10.854 1.00 64.14 H new ATOM 270 N ARG A 20 -6.484 -3.953 -13.776 1.00 63.15 N ATOM 271 CA ARG A 20 -7.124 -4.390 -15.011 1.00 50.20 C ATOM 272 C ARG A 20 -8.600 -4.698 -14.779 1.00 71.41 C ATOM 273 O ARG A 20 -9.007 -5.039 -13.669 1.00 52.45 O ATOM 274 CB ARG A 20 -6.415 -5.625 -15.569 1.00 51.04 C ATOM 275 CG ARG A 20 -6.968 -6.093 -16.905 1.00 31.45 C ATOM 276 CD ARG A 20 -5.877 -6.682 -17.784 1.00 23.13 C ATOM 277 NE ARG A 20 -4.839 -5.703 -18.098 1.00 3.25 N ATOM 278 CZ ARG A 20 -3.621 -6.031 -18.512 1.00 61.34 C ATOM 279 NH1 ARG A 20 -3.289 -7.306 -18.662 1.00 2.35 N1+ ATOM 280 NH2 ARG A 20 -2.731 -5.084 -18.777 1.00 71.55 N ATOM 0 H ARG A 20 -5.946 -4.677 -13.300 1.00 63.15 H new ATOM 0 HA ARG A 20 -7.050 -3.579 -15.736 1.00 50.20 H new ATOM 0 HB2 ARG A 20 -5.354 -5.404 -15.682 1.00 51.04 H new ATOM 0 HB3 ARG A 20 -6.496 -6.437 -14.847 1.00 51.04 H new ATOM 0 HG2 ARG A 20 -7.744 -6.840 -16.737 1.00 31.45 H new ATOM 0 HG3 ARG A 20 -7.438 -5.255 -17.419 1.00 31.45 H new ATOM 0 HD2 ARG A 20 -5.428 -7.538 -17.280 1.00 23.13 H new ATOM 0 HD3 ARG A 20 -6.318 -7.053 -18.709 1.00 23.13 H new ATOM 0 HE ARG A 20 -5.062 -4.713 -17.993 1.00 3.25 H new ATOM 0 HH11 ARG A 20 -3.970 -8.038 -18.459 1.00 2.35 H new ATOM 0 HH12 ARG A 20 -2.352 -7.555 -18.980 1.00 2.35 H new ATOM 0 HH21 ARG A 20 -2.982 -4.102 -18.663 1.00 71.55 H new ATOM 0 HH22 ARG A 20 -1.796 -5.338 -19.095 1.00 71.55 H new ATOM 294 N GLY A 21 -9.399 -4.574 -15.836 1.00 41.01 N ATOM 295 CA GLY A 21 -10.821 -4.843 -15.726 1.00 33.54 C ATOM 296 C GLY A 21 -11.189 -6.226 -16.226 1.00 54.45 C ATOM 297 O GLY A 21 -10.318 -7.015 -16.590 1.00 2.41 O ATOM 0 H GLY A 21 -9.087 -4.292 -16.765 1.00 41.01 H new ATOM 0 HA2 GLY A 21 -11.127 -4.743 -14.685 1.00 33.54 H new ATOM 0 HA3 GLY A 21 -11.374 -4.095 -16.294 1.00 33.54 H new ATOM 301 N ASP A 22 -12.485 -6.521 -16.243 1.00 31.42 N ATOM 302 CA ASP A 22 -12.968 -7.818 -16.701 1.00 23.42 C ATOM 303 C ASP A 22 -12.871 -7.928 -18.219 1.00 70.11 C ATOM 304 O ASP A 22 -12.790 -9.027 -18.768 1.00 13.32 O ATOM 305 CB ASP A 22 -14.414 -8.036 -16.253 1.00 13.43 C ATOM 306 CG ASP A 22 -14.558 -9.222 -15.319 1.00 20.31 C ATOM 307 OD1 ASP A 22 -13.985 -10.289 -15.623 1.00 73.41 O1- ATOM 308 OD2 ASP A 22 -15.244 -9.082 -14.285 1.00 24.30 O ATOM 0 H ASP A 22 -13.219 -5.879 -15.945 1.00 31.42 H new ATOM 0 HA ASP A 22 -12.339 -8.590 -16.257 1.00 23.42 H new ATOM 0 HB2 ASP A 22 -14.776 -7.138 -15.753 1.00 13.43 H new ATOM 0 HB3 ASP A 22 -15.044 -8.189 -17.129 1.00 13.43 H new ATOM 313 N MET A 23 -12.881 -6.782 -18.893 1.00 4.40 N ATOM 314 CA MET A 23 -12.794 -6.750 -20.348 1.00 32.14 C ATOM 315 C MET A 23 -11.657 -5.843 -20.805 1.00 54.14 C ATOM 316 O MET A 23 -10.877 -6.203 -21.687 1.00 73.11 O ATOM 317 CB MET A 23 -14.118 -6.272 -20.948 1.00 54.31 C ATOM 318 CG MET A 23 -15.294 -7.181 -20.629 1.00 64.25 C ATOM 319 SD MET A 23 -16.018 -7.924 -22.103 1.00 32.43 S ATOM 320 CE MET A 23 -17.694 -7.295 -22.010 1.00 53.13 C ATOM 0 H MET A 23 -12.948 -5.864 -18.454 1.00 4.40 H new ATOM 0 HA MET A 23 -12.589 -7.762 -20.698 1.00 32.14 H new ATOM 0 HB2 MET A 23 -14.334 -5.269 -20.579 1.00 54.31 H new ATOM 0 HB3 MET A 23 -14.011 -6.197 -22.030 1.00 54.31 H new ATOM 0 HG2 MET A 23 -14.965 -7.970 -19.953 1.00 64.25 H new ATOM 0 HG3 MET A 23 -16.058 -6.609 -20.103 1.00 64.25 H new ATOM 0 HE1 MET A 23 -18.270 -7.668 -22.857 1.00 53.13 H new ATOM 0 HE2 MET A 23 -18.157 -7.629 -21.081 1.00 53.13 H new ATOM 0 HE3 MET A 23 -17.676 -6.205 -22.035 1.00 53.13 H new ATOM 330 N PHE A 24 -11.569 -4.662 -20.200 1.00 73.42 N ATOM 331 CA PHE A 24 -10.527 -3.702 -20.547 1.00 60.33 C ATOM 332 C PHE A 24 -9.914 -3.089 -19.291 1.00 14.43 C ATOM 333 O PHE A 24 -10.477 -3.183 -18.200 1.00 5.13 O ATOM 334 CB PHE A 24 -11.099 -2.598 -21.440 1.00 63.35 C ATOM 335 CG PHE A 24 -11.759 -3.117 -22.684 1.00 55.20 C ATOM 336 CD1 PHE A 24 -13.049 -3.621 -22.642 1.00 62.11 C ATOM 337 CD2 PHE A 24 -11.090 -3.099 -23.898 1.00 75.10 C ATOM 338 CE1 PHE A 24 -13.658 -4.099 -23.786 1.00 2.04 C ATOM 339 CE2 PHE A 24 -11.695 -3.576 -25.046 1.00 74.42 C ATOM 340 CZ PHE A 24 -12.981 -4.075 -24.990 1.00 20.41 C ATOM 0 H PHE A 24 -12.206 -4.347 -19.468 1.00 73.42 H new ATOM 0 HA PHE A 24 -9.745 -4.232 -21.091 1.00 60.33 H new ATOM 0 HB2 PHE A 24 -11.824 -2.018 -20.868 1.00 63.35 H new ATOM 0 HB3 PHE A 24 -10.296 -1.917 -21.721 1.00 63.35 H new ATOM 0 HD1 PHE A 24 -13.584 -3.640 -21.704 1.00 62.11 H new ATOM 0 HD2 PHE A 24 -10.085 -2.708 -23.948 1.00 75.10 H new ATOM 0 HE1 PHE A 24 -14.663 -4.491 -23.739 1.00 2.04 H new ATOM 0 HE2 PHE A 24 -11.162 -3.558 -25.985 1.00 74.42 H new ATOM 0 HZ PHE A 24 -13.457 -4.446 -25.886 1.00 20.41 H new ATOM 350 N LYS A 25 -8.753 -2.461 -19.453 1.00 74.21 N ATOM 351 CA LYS A 25 -8.061 -1.832 -18.335 1.00 65.24 C ATOM 352 C LYS A 25 -8.687 -0.483 -17.997 1.00 1.04 C ATOM 353 O LYS A 25 -9.097 0.262 -18.887 1.00 73.41 O ATOM 354 CB LYS A 25 -6.578 -1.649 -18.664 1.00 31.12 C ATOM 355 CG LYS A 25 -5.946 -0.450 -17.980 1.00 52.44 C ATOM 356 CD LYS A 25 -6.039 0.797 -18.843 1.00 73.13 C ATOM 357 CE LYS A 25 -4.954 1.802 -18.490 1.00 24.02 C ATOM 358 NZ LYS A 25 -4.292 2.355 -19.704 1.00 44.14 N1+ ATOM 0 H LYS A 25 -8.272 -2.375 -20.348 1.00 74.21 H new ATOM 0 HA LYS A 25 -8.157 -2.485 -17.468 1.00 65.24 H new ATOM 0 HB2 LYS A 25 -6.036 -2.549 -18.374 1.00 31.12 H new ATOM 0 HB3 LYS A 25 -6.464 -1.543 -19.743 1.00 31.12 H new ATOM 0 HG2 LYS A 25 -6.442 -0.271 -17.026 1.00 52.44 H new ATOM 0 HG3 LYS A 25 -4.900 -0.665 -17.761 1.00 52.44 H new ATOM 0 HD2 LYS A 25 -5.952 0.521 -19.894 1.00 73.13 H new ATOM 0 HD3 LYS A 25 -7.019 1.257 -18.714 1.00 73.13 H new ATOM 0 HE2 LYS A 25 -5.389 2.617 -17.911 1.00 24.02 H new ATOM 0 HE3 LYS A 25 -4.208 1.323 -17.856 1.00 24.02 H new ATOM 0 HZ1 LYS A 25 -3.722 3.185 -19.441 1.00 44.14 H new ATOM 0 HZ2 LYS A 25 -3.675 1.630 -20.124 1.00 44.14 H new ATOM 0 HZ3 LYS A 25 -5.015 2.637 -20.396 1.00 44.14 H new ATOM 372 N TYR A 26 -8.757 -0.175 -16.707 1.00 61.11 N ATOM 373 CA TYR A 26 -9.334 1.085 -16.252 1.00 1.42 C ATOM 374 C TYR A 26 -8.427 2.260 -16.608 1.00 20.54 C ATOM 375 O TYR A 26 -7.202 2.138 -16.599 1.00 22.54 O ATOM 376 CB TYR A 26 -9.569 1.046 -14.742 1.00 34.15 C ATOM 377 CG TYR A 26 -10.493 -0.067 -14.300 1.00 3.15 C ATOM 378 CD1 TYR A 26 -11.667 -0.337 -14.993 1.00 32.24 C ATOM 379 CD2 TYR A 26 -10.191 -0.849 -13.192 1.00 74.21 C ATOM 380 CE1 TYR A 26 -12.514 -1.353 -14.593 1.00 53.20 C ATOM 381 CE2 TYR A 26 -11.031 -1.868 -12.787 1.00 54.22 C ATOM 382 CZ TYR A 26 -12.191 -2.116 -13.490 1.00 53.14 C ATOM 383 OH TYR A 26 -13.031 -3.129 -13.088 1.00 70.51 O ATOM 0 H TYR A 26 -8.422 -0.780 -15.958 1.00 61.11 H new ATOM 0 HA TYR A 26 -10.290 1.222 -16.758 1.00 1.42 H new ATOM 0 HB2 TYR A 26 -8.610 0.933 -14.237 1.00 34.15 H new ATOM 0 HB3 TYR A 26 -9.986 2.001 -14.423 1.00 34.15 H new ATOM 0 HD1 TYR A 26 -11.922 0.257 -15.858 1.00 32.24 H new ATOM 0 HD2 TYR A 26 -9.284 -0.657 -12.638 1.00 74.21 H new ATOM 0 HE1 TYR A 26 -13.424 -1.549 -15.141 1.00 53.20 H new ATOM 0 HE2 TYR A 26 -10.781 -2.467 -11.924 1.00 54.22 H new ATOM 0 HH TYR A 26 -12.657 -3.569 -12.296 1.00 70.51 H new ATOM 393 N VAL A 27 -9.039 3.397 -16.919 1.00 52.44 N ATOM 394 CA VAL A 27 -8.289 4.596 -17.276 1.00 21.04 C ATOM 395 C VAL A 27 -8.335 5.628 -16.154 1.00 24.33 C ATOM 396 O VAL A 27 -9.306 5.696 -15.399 1.00 74.24 O ATOM 397 CB VAL A 27 -8.831 5.234 -18.568 1.00 75.02 C ATOM 398 CG1 VAL A 27 -10.347 5.355 -18.509 1.00 50.45 C ATOM 399 CG2 VAL A 27 -8.189 6.593 -18.801 1.00 42.13 C ATOM 0 H VAL A 27 -10.052 3.514 -16.931 1.00 52.44 H new ATOM 0 HA VAL A 27 -7.257 4.286 -17.439 1.00 21.04 H new ATOM 0 HB VAL A 27 -8.574 4.587 -19.407 1.00 75.02 H new ATOM 0 HG11 VAL A 27 -10.712 5.808 -19.431 1.00 50.45 H new ATOM 0 HG12 VAL A 27 -10.787 4.364 -18.393 1.00 50.45 H new ATOM 0 HG13 VAL A 27 -10.629 5.979 -17.661 1.00 50.45 H new ATOM 0 HG21 VAL A 27 -8.584 7.029 -19.719 1.00 42.13 H new ATOM 0 HG22 VAL A 27 -8.413 7.250 -17.961 1.00 42.13 H new ATOM 0 HG23 VAL A 27 -7.109 6.475 -18.891 1.00 42.13 H new ATOM 409 N CYS A 28 -7.281 6.429 -16.051 1.00 13.32 N ATOM 410 CA CYS A 28 -7.200 7.458 -15.021 1.00 0.02 C ATOM 411 C CYS A 28 -7.756 8.784 -15.533 1.00 40.22 C ATOM 412 O CYS A 28 -7.320 9.296 -16.564 1.00 61.11 O ATOM 413 CB CYS A 28 -5.750 7.642 -14.567 1.00 0.43 C ATOM 414 SG CYS A 28 -5.498 9.048 -13.437 1.00 72.13 S ATOM 0 H CYS A 28 -6.470 6.386 -16.668 1.00 13.32 H new ATOM 0 HA CYS A 28 -7.802 7.135 -14.171 1.00 0.02 H new ATOM 0 HB2 CYS A 28 -5.416 6.729 -14.074 1.00 0.43 H new ATOM 0 HB3 CYS A 28 -5.120 7.778 -15.446 1.00 0.43 H new ATOM 419 N ASP A 29 -8.721 9.334 -14.805 1.00 0.02 N ATOM 420 CA ASP A 29 -9.337 10.601 -15.183 1.00 72.44 C ATOM 421 C ASP A 29 -8.899 11.720 -14.244 1.00 32.45 C ATOM 422 O ASP A 29 -9.133 11.659 -13.036 1.00 75.21 O ATOM 423 CB ASP A 29 -10.861 10.476 -15.172 1.00 12.13 C ATOM 424 CG ASP A 29 -11.416 10.031 -16.511 1.00 23.12 C ATOM 425 OD1 ASP A 29 -10.612 9.669 -17.395 1.00 61.51 O1- ATOM 426 OD2 ASP A 29 -12.654 10.047 -16.675 1.00 13.24 O ATOM 0 H ASP A 29 -9.094 8.923 -13.949 1.00 0.02 H new ATOM 0 HA ASP A 29 -9.008 10.849 -16.192 1.00 72.44 H new ATOM 0 HB2 ASP A 29 -11.158 9.762 -14.404 1.00 12.13 H new ATOM 0 HB3 ASP A 29 -11.299 11.437 -14.902 1.00 12.13 H new ATOM 431 N CYS A 30 -8.261 12.741 -14.806 1.00 30.34 N ATOM 432 CA CYS A 30 -7.788 13.874 -14.019 1.00 24.44 C ATOM 433 C CYS A 30 -8.715 15.075 -14.184 1.00 71.32 C ATOM 434 O CYS A 30 -9.241 15.323 -15.269 1.00 53.31 O ATOM 435 CB CYS A 30 -6.366 14.253 -14.435 1.00 44.11 C ATOM 436 SG CYS A 30 -5.069 13.232 -13.664 1.00 33.41 S ATOM 0 H CYS A 30 -8.059 12.807 -15.804 1.00 30.34 H new ATOM 0 HA CYS A 30 -7.786 13.580 -12.969 1.00 24.44 H new ATOM 0 HB2 CYS A 30 -6.282 14.171 -15.519 1.00 44.11 H new ATOM 0 HB3 CYS A 30 -6.191 15.298 -14.180 1.00 44.11 H new ATOM 441 N PHE A 31 -8.910 15.819 -13.099 1.00 35.24 N ATOM 442 CA PHE A 31 -9.774 16.994 -13.123 1.00 12.44 C ATOM 443 C PHE A 31 -9.238 18.081 -12.196 1.00 74.22 C ATOM 444 O PHE A 31 -8.359 17.830 -11.370 1.00 31.22 O ATOM 445 CB PHE A 31 -11.198 16.615 -12.713 1.00 53.31 C ATOM 446 CG PHE A 31 -12.046 16.142 -13.860 1.00 61.00 C ATOM 447 CD1 PHE A 31 -12.313 16.979 -14.932 1.00 1.34 C ATOM 448 CD2 PHE A 31 -12.574 14.862 -13.867 1.00 61.44 C ATOM 449 CE1 PHE A 31 -13.093 16.547 -15.988 1.00 32.13 C ATOM 450 CE2 PHE A 31 -13.354 14.424 -14.920 1.00 23.24 C ATOM 451 CZ PHE A 31 -13.613 15.267 -15.983 1.00 35.33 C ATOM 0 H PHE A 31 -8.482 15.629 -12.193 1.00 35.24 H new ATOM 0 HA PHE A 31 -9.788 17.383 -14.141 1.00 12.44 H new ATOM 0 HB2 PHE A 31 -11.153 15.831 -11.957 1.00 53.31 H new ATOM 0 HB3 PHE A 31 -11.676 17.478 -12.250 1.00 53.31 H new ATOM 0 HD1 PHE A 31 -11.907 17.980 -14.942 1.00 1.34 H new ATOM 0 HD2 PHE A 31 -12.374 14.198 -13.039 1.00 61.44 H new ATOM 0 HE1 PHE A 31 -13.296 17.209 -16.816 1.00 32.13 H new ATOM 0 HE2 PHE A 31 -13.761 13.424 -14.912 1.00 23.24 H new ATOM 0 HZ PHE A 31 -14.221 14.926 -16.808 1.00 35.33 H new ATOM 461 N TYR A 32 -9.773 19.288 -12.338 1.00 54.30 N ATOM 462 CA TYR A 32 -9.348 20.415 -11.515 1.00 4.32 C ATOM 463 C TYR A 32 -10.528 21.325 -11.188 1.00 33.41 C ATOM 464 O TYR A 32 -11.523 21.381 -11.911 1.00 61.03 O ATOM 465 CB TYR A 32 -8.257 21.212 -12.230 1.00 64.20 C ATOM 466 CG TYR A 32 -7.382 20.369 -13.130 1.00 33.33 C ATOM 467 CD1 TYR A 32 -7.729 20.144 -14.457 1.00 11.11 C ATOM 468 CD2 TYR A 32 -6.210 19.795 -12.654 1.00 34.33 C ATOM 469 CE1 TYR A 32 -6.934 19.373 -15.283 1.00 64.03 C ATOM 470 CE2 TYR A 32 -5.407 19.025 -13.473 1.00 71.32 C ATOM 471 CZ TYR A 32 -5.774 18.816 -14.787 1.00 3.23 C ATOM 472 OH TYR A 32 -4.977 18.049 -15.605 1.00 41.40 O ATOM 0 H TYR A 32 -10.502 19.512 -13.015 1.00 54.30 H new ATOM 0 HA TYR A 32 -8.947 20.021 -10.581 1.00 4.32 H new ATOM 0 HB2 TYR A 32 -8.723 21.998 -12.824 1.00 64.20 H new ATOM 0 HB3 TYR A 32 -7.631 21.704 -11.485 1.00 64.20 H new ATOM 0 HD1 TYR A 32 -8.636 20.580 -14.849 1.00 11.11 H new ATOM 0 HD2 TYR A 32 -5.921 19.954 -11.625 1.00 34.33 H new ATOM 0 HE1 TYR A 32 -7.219 19.207 -16.311 1.00 64.03 H new ATOM 0 HE2 TYR A 32 -4.497 18.589 -13.087 1.00 71.32 H new ATOM 0 HH TYR A 32 -4.198 17.733 -15.101 1.00 41.40 H new ATOM 482 N PRO A 33 -10.415 22.059 -10.070 1.00 12.43 N ATOM 483 CA PRO A 33 -11.461 22.982 -9.620 1.00 62.13 C ATOM 484 C PRO A 33 -11.584 24.203 -10.526 1.00 41.52 C ATOM 485 O PRO A 33 -11.165 25.301 -10.163 1.00 21.12 O ATOM 486 CB PRO A 33 -10.991 23.398 -8.224 1.00 52.53 C ATOM 487 CG PRO A 33 -9.512 23.214 -8.252 1.00 2.51 C ATOM 488 CD PRO A 33 -9.258 22.043 -9.160 1.00 60.44 C ATOM 0 HA PRO A 33 -12.447 22.518 -9.632 1.00 62.13 H new ATOM 0 HB2 PRO A 33 -11.257 24.433 -8.009 1.00 52.53 H new ATOM 0 HB3 PRO A 33 -11.452 22.783 -7.451 1.00 52.53 H new ATOM 0 HG2 PRO A 33 -9.014 24.110 -8.622 1.00 2.51 H new ATOM 0 HG3 PRO A 33 -9.123 23.024 -7.252 1.00 2.51 H new ATOM 0 HD2 PRO A 33 -8.319 22.152 -9.702 1.00 60.44 H new ATOM 0 HD3 PRO A 33 -9.198 21.108 -8.603 1.00 60.44 H new ATOM 496 N GLU A 34 -12.164 24.002 -11.705 1.00 62.33 N ATOM 497 CA GLU A 34 -12.343 25.088 -12.662 1.00 54.52 C ATOM 498 C GLU A 34 -11.013 25.774 -12.961 1.00 40.43 C ATOM 499 O GLU A 34 -10.975 26.950 -13.322 1.00 3.14 O ATOM 500 CB GLU A 34 -13.347 26.111 -12.127 1.00 1.04 C ATOM 501 CG GLU A 34 -14.751 25.554 -11.959 1.00 10.22 C ATOM 502 CD GLU A 34 -15.674 26.509 -11.226 1.00 3.51 C ATOM 503 OE1 GLU A 34 -16.282 27.373 -11.891 1.00 34.24 O ATOM 504 OE2 GLU A 34 -15.787 26.391 -9.988 1.00 41.44 O1- ATOM 0 H GLU A 34 -12.518 23.099 -12.020 1.00 62.33 H new ATOM 0 HA GLU A 34 -12.729 24.661 -13.588 1.00 54.52 H new ATOM 0 HB2 GLU A 34 -12.995 26.484 -11.165 1.00 1.04 H new ATOM 0 HB3 GLU A 34 -13.382 26.963 -12.806 1.00 1.04 H new ATOM 0 HG2 GLU A 34 -15.170 25.332 -12.941 1.00 10.22 H new ATOM 0 HG3 GLU A 34 -14.701 24.612 -11.413 1.00 10.22 H new ATOM 511 N GLY A 35 -9.922 25.029 -12.807 1.00 63.15 N ATOM 512 CA GLY A 35 -8.604 25.583 -13.064 1.00 63.23 C ATOM 513 C GLY A 35 -7.490 24.645 -12.641 1.00 34.44 C ATOM 514 O GLY A 35 -7.595 23.967 -11.619 1.00 12.21 O ATOM 0 H GLY A 35 -9.927 24.053 -12.509 1.00 63.15 H new ATOM 0 HA2 GLY A 35 -8.506 25.803 -14.127 1.00 63.23 H new ATOM 0 HA3 GLY A 35 -8.500 26.529 -12.532 1.00 63.23 H new ATOM 518 N GLU A 36 -6.422 24.606 -13.430 1.00 31.22 N ATOM 519 CA GLU A 36 -5.285 23.742 -13.133 1.00 34.52 C ATOM 520 C GLU A 36 -4.250 24.478 -12.286 1.00 11.51 C ATOM 521 O GLU A 36 -3.114 24.025 -12.143 1.00 41.32 O ATOM 522 CB GLU A 36 -4.640 23.246 -14.429 1.00 24.12 C ATOM 523 CG GLU A 36 -5.611 22.540 -15.360 1.00 41.44 C ATOM 524 CD GLU A 36 -5.757 23.247 -16.694 1.00 12.33 C ATOM 525 OE1 GLU A 36 -6.126 24.440 -16.695 1.00 12.22 O ATOM 526 OE2 GLU A 36 -5.504 22.607 -17.735 1.00 64.20 O1- ATOM 0 H GLU A 36 -6.320 25.162 -14.279 1.00 31.22 H new ATOM 0 HA GLU A 36 -5.650 22.885 -12.567 1.00 34.52 H new ATOM 0 HB2 GLU A 36 -4.199 24.094 -14.953 1.00 24.12 H new ATOM 0 HB3 GLU A 36 -3.826 22.565 -14.182 1.00 24.12 H new ATOM 0 HG2 GLU A 36 -5.269 21.519 -15.529 1.00 41.44 H new ATOM 0 HG3 GLU A 36 -6.587 22.474 -14.879 1.00 41.44 H new ATOM 533 N ASP A 37 -4.652 25.614 -11.725 1.00 14.25 N ATOM 534 CA ASP A 37 -3.760 26.412 -10.892 1.00 33.44 C ATOM 535 C ASP A 37 -4.191 26.358 -9.430 1.00 61.22 C ATOM 536 O ASP A 37 -4.048 27.333 -8.693 1.00 44.45 O ATOM 537 CB ASP A 37 -3.738 27.863 -11.377 1.00 73.21 C ATOM 538 CG ASP A 37 -2.340 28.448 -11.387 1.00 34.43 C ATOM 539 OD1 ASP A 37 -1.642 28.300 -12.412 1.00 22.00 O ATOM 540 OD2 ASP A 37 -1.944 29.055 -10.371 1.00 32.31 O1- ATOM 0 H ASP A 37 -5.589 26.002 -11.832 1.00 14.25 H new ATOM 0 HA ASP A 37 -2.756 25.995 -10.972 1.00 33.44 H new ATOM 0 HB2 ASP A 37 -4.157 27.914 -12.382 1.00 73.21 H new ATOM 0 HB3 ASP A 37 -4.377 28.468 -10.734 1.00 73.21 H new ATOM 545 N LYS A 38 -4.719 25.211 -9.016 1.00 22.12 N ATOM 546 CA LYS A 38 -5.171 25.027 -7.641 1.00 51.15 C ATOM 547 C LYS A 38 -4.775 23.651 -7.118 1.00 70.31 C ATOM 548 O LYS A 38 -3.845 23.521 -6.321 1.00 2.13 O ATOM 549 CB LYS A 38 -6.689 25.201 -7.555 1.00 64.50 C ATOM 550 CG LYS A 38 -7.138 26.651 -7.592 1.00 2.00 C ATOM 551 CD LYS A 38 -8.526 26.789 -8.195 1.00 1.03 C ATOM 552 CE LYS A 38 -8.876 28.246 -8.461 1.00 54.42 C ATOM 553 NZ LYS A 38 -10.323 28.516 -8.240 1.00 21.14 N1+ ATOM 0 H LYS A 38 -4.845 24.394 -9.613 1.00 22.12 H new ATOM 0 HA LYS A 38 -4.689 25.783 -7.021 1.00 51.15 H new ATOM 0 HB2 LYS A 38 -7.155 24.664 -8.381 1.00 64.50 H new ATOM 0 HB3 LYS A 38 -7.047 24.742 -6.634 1.00 64.50 H new ATOM 0 HG2 LYS A 38 -7.137 27.059 -6.581 1.00 2.00 H new ATOM 0 HG3 LYS A 38 -6.427 27.238 -8.174 1.00 2.00 H new ATOM 0 HD2 LYS A 38 -8.577 26.226 -9.127 1.00 1.03 H new ATOM 0 HD3 LYS A 38 -9.262 26.354 -7.519 1.00 1.03 H new ATOM 0 HE2 LYS A 38 -8.283 28.887 -7.809 1.00 54.42 H new ATOM 0 HE3 LYS A 38 -8.611 28.502 -9.487 1.00 54.42 H new ATOM 0 HZ1 LYS A 38 -10.522 29.519 -8.431 1.00 21.14 H new ATOM 0 HZ2 LYS A 38 -10.889 27.922 -8.880 1.00 21.14 H new ATOM 0 HZ3 LYS A 38 -10.571 28.296 -7.254 1.00 21.14 H new ATOM 567 N THR A 39 -5.486 22.622 -7.572 1.00 72.44 N ATOM 568 CA THR A 39 -5.208 21.255 -7.150 1.00 64.31 C ATOM 569 C THR A 39 -5.614 20.254 -8.226 1.00 44.10 C ATOM 570 O THR A 39 -6.660 20.400 -8.857 1.00 21.43 O ATOM 571 CB THR A 39 -5.943 20.912 -5.840 1.00 12.11 C ATOM 572 OG1 THR A 39 -5.860 22.013 -4.928 1.00 0.23 O ATOM 573 CG2 THR A 39 -5.351 19.667 -5.198 1.00 25.41 C ATOM 0 H THR A 39 -6.259 22.711 -8.232 1.00 72.44 H new ATOM 0 HA THR A 39 -4.133 21.187 -6.983 1.00 64.31 H new ATOM 0 HB THR A 39 -6.989 20.717 -6.076 1.00 12.11 H new ATOM 0 HG1 THR A 39 -6.331 21.787 -4.099 1.00 0.23 H new ATOM 0 HG21 THR A 39 -5.886 19.444 -4.275 1.00 25.41 H new ATOM 0 HG22 THR A 39 -5.444 18.825 -5.884 1.00 25.41 H new ATOM 0 HG23 THR A 39 -4.298 19.838 -4.975 1.00 25.41 H new ATOM 581 N GLU A 40 -4.780 19.239 -8.427 1.00 34.33 N ATOM 582 CA GLU A 40 -5.054 18.214 -9.428 1.00 53.02 C ATOM 583 C GLU A 40 -5.699 16.988 -8.788 1.00 1.15 C ATOM 584 O GLU A 40 -5.048 16.237 -8.062 1.00 21.40 O ATOM 585 CB GLU A 40 -3.764 17.810 -10.142 1.00 75.52 C ATOM 586 CG GLU A 40 -2.779 18.954 -10.314 1.00 31.14 C ATOM 587 CD GLU A 40 -3.356 20.106 -11.115 1.00 11.43 C ATOM 588 OE1 GLU A 40 -4.130 20.899 -10.539 1.00 4.51 O1- ATOM 589 OE2 GLU A 40 -3.035 20.212 -12.317 1.00 75.02 O ATOM 0 H GLU A 40 -3.910 19.104 -7.911 1.00 34.33 H new ATOM 0 HA GLU A 40 -5.749 18.631 -10.157 1.00 53.02 H new ATOM 0 HB2 GLU A 40 -3.283 17.009 -9.580 1.00 75.52 H new ATOM 0 HB3 GLU A 40 -4.013 17.406 -11.123 1.00 75.52 H new ATOM 0 HG2 GLU A 40 -2.474 19.316 -9.332 1.00 31.14 H new ATOM 0 HG3 GLU A 40 -1.882 18.584 -10.811 1.00 31.14 H new ATOM 596 N VAL A 41 -6.986 16.794 -9.061 1.00 25.11 N ATOM 597 CA VAL A 41 -7.721 15.659 -8.513 1.00 63.31 C ATOM 598 C VAL A 41 -8.018 14.624 -9.592 1.00 10.40 C ATOM 599 O VAL A 41 -8.782 14.882 -10.523 1.00 73.10 O ATOM 600 CB VAL A 41 -9.046 16.107 -7.869 1.00 34.23 C ATOM 601 CG1 VAL A 41 -9.669 14.966 -7.079 1.00 10.52 C ATOM 602 CG2 VAL A 41 -8.822 17.322 -6.981 1.00 51.50 C ATOM 0 H VAL A 41 -7.541 17.407 -9.658 1.00 25.11 H new ATOM 0 HA VAL A 41 -7.087 15.211 -7.748 1.00 63.31 H new ATOM 0 HB VAL A 41 -9.739 16.388 -8.662 1.00 34.23 H new ATOM 0 HG11 VAL A 41 -10.604 15.302 -6.631 1.00 10.52 H new ATOM 0 HG12 VAL A 41 -9.867 14.127 -7.746 1.00 10.52 H new ATOM 0 HG13 VAL A 41 -8.983 14.651 -6.293 1.00 10.52 H new ATOM 0 HG21 VAL A 41 -9.769 17.625 -6.534 1.00 51.50 H new ATOM 0 HG22 VAL A 41 -8.112 17.071 -6.193 1.00 51.50 H new ATOM 0 HG23 VAL A 41 -8.424 18.142 -7.579 1.00 51.50 H new ATOM 612 N CYS A 42 -7.408 13.451 -9.462 1.00 63.11 N ATOM 613 CA CYS A 42 -7.606 12.374 -10.426 1.00 33.11 C ATOM 614 C CYS A 42 -8.216 11.148 -9.753 1.00 24.30 C ATOM 615 O CYS A 42 -8.034 10.929 -8.556 1.00 41.24 O ATOM 616 CB CYS A 42 -6.277 12.000 -11.083 1.00 13.43 C ATOM 617 SG CYS A 42 -5.307 13.429 -11.665 1.00 71.02 S ATOM 0 H CYS A 42 -6.772 13.221 -8.698 1.00 63.11 H new ATOM 0 HA CYS A 42 -8.296 12.727 -11.192 1.00 33.11 H new ATOM 0 HB2 CYS A 42 -5.678 11.434 -10.370 1.00 13.43 H new ATOM 0 HB3 CYS A 42 -6.475 11.340 -11.928 1.00 13.43 H new ATOM 622 N SER A 43 -8.942 10.352 -10.532 1.00 33.21 N ATOM 623 CA SER A 43 -9.582 9.150 -10.012 1.00 3.32 C ATOM 624 C SER A 43 -9.693 8.081 -11.097 1.00 44.25 C ATOM 625 O SER A 43 -9.947 8.387 -12.262 1.00 64.35 O ATOM 626 CB SER A 43 -10.971 9.483 -9.464 1.00 31.44 C ATOM 627 OG SER A 43 -11.641 10.409 -10.301 1.00 73.10 O ATOM 0 H SER A 43 -9.101 10.518 -11.526 1.00 33.21 H new ATOM 0 HA SER A 43 -8.964 8.760 -9.203 1.00 3.32 H new ATOM 0 HB2 SER A 43 -11.561 8.570 -9.381 1.00 31.44 H new ATOM 0 HB3 SER A 43 -10.880 9.896 -8.459 1.00 31.44 H new ATOM 0 HG SER A 43 -12.527 10.604 -9.930 1.00 73.10 H new ATOM 633 N CYS A 44 -9.502 6.827 -10.703 1.00 21.04 N ATOM 634 CA CYS A 44 -9.580 5.712 -11.639 1.00 14.05 C ATOM 635 C CYS A 44 -11.011 5.509 -12.125 1.00 31.12 C ATOM 636 O CYS A 44 -11.953 5.516 -11.333 1.00 32.05 O ATOM 637 CB CYS A 44 -9.067 4.429 -10.980 1.00 42.14 C ATOM 638 SG CYS A 44 -8.306 3.250 -12.140 1.00 5.14 S ATOM 0 H CYS A 44 -9.292 6.557 -9.742 1.00 21.04 H new ATOM 0 HA CYS A 44 -8.953 5.947 -12.499 1.00 14.05 H new ATOM 0 HB2 CYS A 44 -8.336 4.693 -10.216 1.00 42.14 H new ATOM 0 HB3 CYS A 44 -9.897 3.938 -10.472 1.00 42.14 H new ATOM 643 N GLN A 45 -11.165 5.328 -13.433 1.00 54.21 N ATOM 644 CA GLN A 45 -12.483 5.124 -14.026 1.00 24.24 C ATOM 645 C GLN A 45 -12.422 4.088 -15.143 1.00 14.13 C ATOM 646 O GLN A 45 -11.361 3.533 -15.431 1.00 43.35 O ATOM 647 CB GLN A 45 -13.031 6.445 -14.569 1.00 53.33 C ATOM 648 CG GLN A 45 -13.538 7.383 -13.486 1.00 50.23 C ATOM 649 CD GLN A 45 -15.048 7.529 -13.499 1.00 72.23 C ATOM 650 OE1 GLN A 45 -15.603 8.274 -14.305 1.00 70.31 O ATOM 651 NE2 GLN A 45 -15.719 6.814 -12.604 1.00 44.21 N ATOM 0 H GLN A 45 -10.395 5.318 -14.102 1.00 54.21 H new ATOM 0 HA GLN A 45 -13.151 4.754 -13.248 1.00 24.24 H new ATOM 0 HB2 GLN A 45 -12.248 6.948 -15.137 1.00 53.33 H new ATOM 0 HB3 GLN A 45 -13.843 6.234 -15.265 1.00 53.33 H new ATOM 0 HG2 GLN A 45 -13.221 7.011 -12.511 1.00 50.23 H new ATOM 0 HG3 GLN A 45 -13.081 8.364 -13.617 1.00 50.23 H new ATOM 0 HE21 GLN A 45 -15.217 6.209 -11.954 1.00 44.21 H new ATOM 0 HE22 GLN A 45 -16.737 6.870 -12.566 1.00 44.21 H new ATOM 660 N GLN A 46 -13.567 3.831 -15.767 1.00 12.14 N ATOM 661 CA GLN A 46 -13.643 2.860 -16.852 1.00 41.42 C ATOM 662 C GLN A 46 -13.514 3.546 -18.208 1.00 5.14 C ATOM 663 O GLN A 46 -13.974 4.671 -18.408 1.00 24.54 O ATOM 664 CB GLN A 46 -14.962 2.088 -16.782 1.00 11.10 C ATOM 665 CG GLN A 46 -15.019 1.085 -15.642 1.00 25.01 C ATOM 666 CD GLN A 46 -16.393 0.465 -15.479 1.00 42.04 C ATOM 667 OE1 GLN A 46 -17.287 1.175 -14.800 1.00 14.30 O flip ATOM 668 NE2 GLN A 46 -16.649 -0.641 -15.957 1.00 63.22 N flip ATOM 0 H GLN A 46 -14.454 4.281 -15.540 1.00 12.14 H new ATOM 0 HA GLN A 46 -12.814 2.162 -16.739 1.00 41.42 H new ATOM 0 HB2 GLN A 46 -15.783 2.797 -16.673 1.00 11.10 H new ATOM 0 HB3 GLN A 46 -15.117 1.563 -17.725 1.00 11.10 H new ATOM 0 HG2 GLN A 46 -14.288 0.297 -15.820 1.00 25.01 H new ATOM 0 HG3 GLN A 46 -14.735 1.580 -14.713 1.00 25.01 H new ATOM 0 HE21 GLN A 46 -15.932 -1.152 -16.472 1.00 63.22 H new ATOM 0 HE22 GLN A 46 -17.578 -1.045 -15.838 1.00 63.22 H new ATOM 677 N PRO A 47 -12.873 2.856 -19.163 1.00 3.11 N ATOM 678 CA PRO A 47 -12.668 3.381 -20.517 1.00 71.54 C ATOM 679 C PRO A 47 -13.968 3.461 -21.310 1.00 24.42 C ATOM 680 O PRO A 47 -14.992 2.915 -20.900 1.00 63.14 O ATOM 681 CB PRO A 47 -11.716 2.363 -21.151 1.00 51.52 C ATOM 682 CG PRO A 47 -11.958 1.100 -20.401 1.00 4.44 C ATOM 683 CD PRO A 47 -12.299 1.511 -18.996 1.00 73.10 C ATOM 0 HA PRO A 47 -12.279 4.399 -20.506 1.00 71.54 H new ATOM 0 HB2 PRO A 47 -11.921 2.238 -22.214 1.00 51.52 H new ATOM 0 HB3 PRO A 47 -10.678 2.683 -21.062 1.00 51.52 H new ATOM 0 HG2 PRO A 47 -12.772 0.530 -20.849 1.00 4.44 H new ATOM 0 HG3 PRO A 47 -11.075 0.461 -20.417 1.00 4.44 H new ATOM 0 HD2 PRO A 47 -13.011 0.824 -18.538 1.00 73.10 H new ATOM 0 HD3 PRO A 47 -11.416 1.528 -18.357 1.00 73.10 H new ATOM 691 N LYS A 48 -13.920 4.145 -22.448 1.00 12.23 N ATOM 692 CA LYS A 48 -15.093 4.296 -23.301 1.00 53.34 C ATOM 693 C LYS A 48 -15.711 2.938 -23.620 1.00 4.31 C ATOM 694 O LYS A 48 -16.922 2.827 -23.815 1.00 21.32 O ATOM 695 CB LYS A 48 -14.718 5.014 -24.598 1.00 22.12 C ATOM 696 CG LYS A 48 -15.757 6.021 -25.060 1.00 65.34 C ATOM 697 CD LYS A 48 -15.130 7.129 -25.889 1.00 73.41 C ATOM 698 CE LYS A 48 -15.838 8.458 -25.670 1.00 25.03 C ATOM 699 NZ LYS A 48 -15.050 9.601 -26.210 1.00 31.44 N1+ ATOM 0 H LYS A 48 -13.080 4.604 -22.801 1.00 12.23 H new ATOM 0 HA LYS A 48 -15.828 4.894 -22.762 1.00 53.34 H new ATOM 0 HB2 LYS A 48 -13.766 5.526 -24.458 1.00 22.12 H new ATOM 0 HB3 LYS A 48 -14.569 4.273 -25.383 1.00 22.12 H new ATOM 0 HG2 LYS A 48 -16.521 5.513 -25.649 1.00 65.34 H new ATOM 0 HG3 LYS A 48 -16.257 6.453 -24.193 1.00 65.34 H new ATOM 0 HD2 LYS A 48 -14.077 7.229 -25.627 1.00 73.41 H new ATOM 0 HD3 LYS A 48 -15.172 6.863 -26.945 1.00 73.41 H new ATOM 0 HE2 LYS A 48 -16.816 8.432 -26.150 1.00 25.03 H new ATOM 0 HE3 LYS A 48 -16.010 8.607 -24.604 1.00 25.03 H new ATOM 0 HZ1 LYS A 48 -15.565 10.488 -26.041 1.00 31.44 H new ATOM 0 HZ2 LYS A 48 -14.126 9.641 -25.734 1.00 31.44 H new ATOM 0 HZ3 LYS A 48 -14.907 9.472 -27.232 1.00 31.44 H new ATOM 713 N SER A 49 -14.874 1.908 -23.670 1.00 23.35 N ATOM 714 CA SER A 49 -15.338 0.557 -23.967 1.00 62.00 C ATOM 715 C SER A 49 -16.229 0.030 -22.846 1.00 55.31 C ATOM 716 O SER A 49 -17.401 -0.278 -23.063 1.00 25.21 O ATOM 717 CB SER A 49 -14.147 -0.380 -24.172 1.00 71.41 C ATOM 718 OG SER A 49 -13.864 -0.553 -25.550 1.00 11.51 O ATOM 0 H SER A 49 -13.870 1.982 -23.509 1.00 23.35 H new ATOM 0 HA SER A 49 -15.924 0.594 -24.885 1.00 62.00 H new ATOM 0 HB2 SER A 49 -13.271 0.025 -23.666 1.00 71.41 H new ATOM 0 HB3 SER A 49 -14.359 -1.348 -23.717 1.00 71.41 H new ATOM 0 HG SER A 49 -13.098 -1.155 -25.654 1.00 11.51 H new ATOM 724 N HIS A 50 -15.663 -0.070 -21.648 1.00 54.05 N ATOM 725 CA HIS A 50 -16.407 -0.560 -20.491 1.00 65.15 C ATOM 726 C HIS A 50 -17.684 0.248 -20.286 1.00 50.32 C ATOM 727 O HIS A 50 -18.725 -0.300 -19.918 1.00 30.13 O ATOM 728 CB HIS A 50 -15.538 -0.491 -19.235 1.00 4.13 C ATOM 729 CG HIS A 50 -15.087 -1.833 -18.745 1.00 24.14 C ATOM 730 ND1 HIS A 50 -14.764 -2.083 -17.428 1.00 34.43 N ATOM 731 CD2 HIS A 50 -14.908 -3.001 -19.404 1.00 71.31 C ATOM 732 CE1 HIS A 50 -14.403 -3.347 -17.298 1.00 43.52 C ATOM 733 NE2 HIS A 50 -14.482 -3.927 -18.482 1.00 15.13 N ATOM 0 H HIS A 50 -14.694 0.181 -21.452 1.00 54.05 H new ATOM 0 HA HIS A 50 -16.681 -1.598 -20.678 1.00 65.15 H new ATOM 0 HB2 HIS A 50 -14.662 0.124 -19.442 1.00 4.13 H new ATOM 0 HB3 HIS A 50 -16.097 0.007 -18.443 1.00 4.13 H new ATOM 0 HD2 HIS A 50 -15.070 -3.174 -20.458 1.00 71.31 H new ATOM 0 HE1 HIS A 50 -14.096 -3.825 -16.380 1.00 43.52 H new ATOM 0 HE2 HIS A 50 -14.263 -4.903 -18.680 1.00 15.13 H new ATOM 741 N LYS A 51 -17.600 1.552 -20.522 1.00 44.12 N ATOM 742 CA LYS A 51 -18.748 2.436 -20.363 1.00 2.21 C ATOM 743 C LYS A 51 -19.856 2.070 -21.346 1.00 62.25 C ATOM 744 O LYS A 51 -20.939 1.642 -20.945 1.00 4.31 O ATOM 745 CB LYS A 51 -18.329 3.893 -20.568 1.00 12.33 C ATOM 746 CG LYS A 51 -17.396 4.416 -19.491 1.00 45.42 C ATOM 747 CD LYS A 51 -18.082 4.463 -18.135 1.00 53.44 C ATOM 748 CE LYS A 51 -19.269 5.414 -18.144 1.00 5.03 C ATOM 749 NZ LYS A 51 -19.661 5.824 -16.768 1.00 60.40 N1+ ATOM 0 H LYS A 51 -16.747 2.021 -20.825 1.00 44.12 H new ATOM 0 HA LYS A 51 -19.131 2.315 -19.350 1.00 2.21 H new ATOM 0 HB2 LYS A 51 -17.840 3.988 -21.538 1.00 12.33 H new ATOM 0 HB3 LYS A 51 -19.222 4.518 -20.598 1.00 12.33 H new ATOM 0 HG2 LYS A 51 -16.514 3.779 -19.432 1.00 45.42 H new ATOM 0 HG3 LYS A 51 -17.051 5.414 -19.760 1.00 45.42 H new ATOM 0 HD2 LYS A 51 -18.418 3.463 -17.861 1.00 53.44 H new ATOM 0 HD3 LYS A 51 -17.367 4.779 -17.375 1.00 53.44 H new ATOM 0 HE2 LYS A 51 -19.021 6.299 -18.730 1.00 5.03 H new ATOM 0 HE3 LYS A 51 -20.115 4.934 -18.635 1.00 5.03 H new ATOM 0 HZ1 LYS A 51 -20.473 6.472 -16.817 1.00 60.40 H new ATOM 0 HZ2 LYS A 51 -19.922 4.982 -16.216 1.00 60.40 H new ATOM 0 HZ3 LYS A 51 -18.862 6.305 -16.308 1.00 60.40 H new ATOM 763 N ILE A 52 -19.577 2.241 -22.635 1.00 51.42 N ATOM 764 CA ILE A 52 -20.549 1.926 -23.674 1.00 21.10 C ATOM 765 C ILE A 52 -21.048 0.491 -23.544 1.00 22.31 C ATOM 766 O ILE A 52 -22.252 0.241 -23.525 1.00 23.35 O ATOM 767 CB ILE A 52 -19.954 2.125 -25.080 1.00 1.14 C ATOM 768 CG1 ILE A 52 -19.534 3.583 -25.278 1.00 34.40 C ATOM 769 CG2 ILE A 52 -20.958 1.710 -26.145 1.00 63.31 C ATOM 770 CD1 ILE A 52 -20.693 4.555 -25.259 1.00 44.33 C ATOM 0 H ILE A 52 -18.686 2.596 -22.984 1.00 51.42 H new ATOM 0 HA ILE A 52 -21.386 2.612 -23.542 1.00 21.10 H new ATOM 0 HB ILE A 52 -19.070 1.494 -25.176 1.00 1.14 H new ATOM 0 HG12 ILE A 52 -18.827 3.858 -24.495 1.00 34.40 H new ATOM 0 HG13 ILE A 52 -19.009 3.675 -26.229 1.00 34.40 H new ATOM 0 HG21 ILE A 52 -20.522 1.857 -27.133 1.00 63.31 H new ATOM 0 HG22 ILE A 52 -21.214 0.659 -26.014 1.00 63.31 H new ATOM 0 HG23 ILE A 52 -21.859 2.317 -26.052 1.00 63.31 H new ATOM 0 HD11 ILE A 52 -20.320 5.569 -25.405 1.00 44.33 H new ATOM 0 HD12 ILE A 52 -21.390 4.306 -26.059 1.00 44.33 H new ATOM 0 HD13 ILE A 52 -21.205 4.492 -24.299 1.00 44.33 H new ATOM 782 N ALA A 53 -20.113 -0.449 -23.454 1.00 71.32 N ATOM 783 CA ALA A 53 -20.457 -1.859 -23.322 1.00 32.22 C ATOM 784 C ALA A 53 -21.450 -2.078 -22.184 1.00 14.34 C ATOM 785 O ALA A 53 -22.492 -2.706 -22.371 1.00 21.31 O ATOM 786 CB ALA A 53 -19.202 -2.690 -23.095 1.00 63.40 C ATOM 0 H ALA A 53 -19.111 -0.259 -23.470 1.00 71.32 H new ATOM 0 HA ALA A 53 -20.930 -2.180 -24.250 1.00 32.22 H new ATOM 0 HB1 ALA A 53 -19.474 -3.741 -22.998 1.00 63.40 H new ATOM 0 HB2 ALA A 53 -18.526 -2.567 -23.941 1.00 63.40 H new ATOM 0 HB3 ALA A 53 -18.706 -2.358 -22.183 1.00 63.40 H new ATOM 792 N GLU A 54 -21.119 -1.557 -21.008 1.00 2.43 N ATOM 793 CA GLU A 54 -21.982 -1.697 -19.841 1.00 2.15 C ATOM 794 C GLU A 54 -23.376 -1.147 -20.126 1.00 14.44 C ATOM 795 O GLU A 54 -24.384 -1.785 -19.820 1.00 22.50 O ATOM 796 CB GLU A 54 -21.373 -0.974 -18.637 1.00 25.22 C ATOM 797 CG GLU A 54 -20.422 -1.838 -17.825 1.00 55.23 C ATOM 798 CD GLU A 54 -20.996 -2.228 -16.477 1.00 71.55 C ATOM 799 OE1 GLU A 54 -21.286 -1.322 -15.670 1.00 2.15 O1- ATOM 800 OE2 GLU A 54 -21.157 -3.442 -16.231 1.00 60.22 O ATOM 0 H GLU A 54 -20.260 -1.034 -20.837 1.00 2.43 H new ATOM 0 HA GLU A 54 -22.069 -2.759 -19.612 1.00 2.15 H new ATOM 0 HB2 GLU A 54 -20.839 -0.090 -18.986 1.00 25.22 H new ATOM 0 HB3 GLU A 54 -22.177 -0.625 -17.989 1.00 25.22 H new ATOM 0 HG2 GLU A 54 -20.185 -2.740 -18.389 1.00 55.23 H new ATOM 0 HG3 GLU A 54 -19.486 -1.300 -17.675 1.00 55.23 H new ATOM 807 N LYS A 55 -23.427 0.044 -20.714 1.00 42.04 N ATOM 808 CA LYS A 55 -24.696 0.683 -21.043 1.00 62.21 C ATOM 809 C LYS A 55 -25.565 -0.239 -21.893 1.00 74.32 C ATOM 810 O LYS A 55 -26.739 -0.454 -21.591 1.00 61.41 O ATOM 811 CB LYS A 55 -24.451 1.998 -21.784 1.00 42.01 C ATOM 812 CG LYS A 55 -24.755 3.232 -20.951 1.00 50.53 C ATOM 813 CD LYS A 55 -23.493 3.817 -20.341 1.00 25.35 C ATOM 814 CE LYS A 55 -23.797 4.594 -19.068 1.00 62.01 C ATOM 815 NZ LYS A 55 -23.642 6.061 -19.264 1.00 10.45 N1+ ATOM 0 H LYS A 55 -22.603 0.587 -20.973 1.00 42.04 H new ATOM 0 HA LYS A 55 -25.222 0.891 -20.111 1.00 62.21 H new ATOM 0 HB2 LYS A 55 -23.410 2.035 -22.107 1.00 42.01 H new ATOM 0 HB3 LYS A 55 -25.065 2.018 -22.685 1.00 42.01 H new ATOM 0 HG2 LYS A 55 -25.241 3.983 -21.575 1.00 50.53 H new ATOM 0 HG3 LYS A 55 -25.457 2.973 -20.159 1.00 50.53 H new ATOM 0 HD2 LYS A 55 -22.789 3.015 -20.119 1.00 25.35 H new ATOM 0 HD3 LYS A 55 -23.010 4.475 -21.063 1.00 25.35 H new ATOM 0 HE2 LYS A 55 -24.815 4.376 -18.744 1.00 62.01 H new ATOM 0 HE3 LYS A 55 -23.131 4.262 -18.272 1.00 62.01 H new ATOM 0 HZ1 LYS A 55 -23.858 6.555 -18.374 1.00 10.45 H new ATOM 0 HZ2 LYS A 55 -22.664 6.272 -19.549 1.00 10.45 H new ATOM 0 HZ3 LYS A 55 -24.296 6.383 -20.006 1.00 10.45 H new ATOM 829 N ILE A 56 -24.980 -0.781 -22.955 1.00 15.20 N ATOM 830 CA ILE A 56 -25.700 -1.682 -23.847 1.00 22.45 C ATOM 831 C ILE A 56 -26.206 -2.909 -23.097 1.00 41.25 C ATOM 832 O ILE A 56 -27.408 -3.181 -23.071 1.00 40.43 O ATOM 833 CB ILE A 56 -24.814 -2.140 -25.021 1.00 74.24 C ATOM 834 CG1 ILE A 56 -24.323 -0.932 -25.819 1.00 22.41 C ATOM 835 CG2 ILE A 56 -25.580 -3.101 -25.919 1.00 1.53 C ATOM 836 CD1 ILE A 56 -25.439 -0.136 -26.459 1.00 64.35 C ATOM 0 H ILE A 56 -24.009 -0.612 -23.219 1.00 15.20 H new ATOM 0 HA ILE A 56 -26.549 -1.124 -24.241 1.00 22.45 H new ATOM 0 HB ILE A 56 -23.946 -2.663 -24.620 1.00 74.24 H new ATOM 0 HG12 ILE A 56 -23.754 -0.278 -25.159 1.00 22.41 H new ATOM 0 HG13 ILE A 56 -23.639 -1.274 -26.596 1.00 22.41 H new ATOM 0 HG21 ILE A 56 -24.941 -3.416 -26.744 1.00 1.53 H new ATOM 0 HG22 ILE A 56 -25.884 -3.974 -25.342 1.00 1.53 H new ATOM 0 HG23 ILE A 56 -26.464 -2.602 -26.315 1.00 1.53 H new ATOM 0 HD11 ILE A 56 -25.017 0.705 -27.008 1.00 64.35 H new ATOM 0 HD12 ILE A 56 -25.995 -0.775 -27.145 1.00 64.35 H new ATOM 0 HD13 ILE A 56 -26.111 0.236 -25.685 1.00 64.35 H new ATOM 848 N ILE A 57 -25.284 -3.646 -22.488 1.00 70.44 N ATOM 849 CA ILE A 57 -25.638 -4.843 -21.735 1.00 11.21 C ATOM 850 C ILE A 57 -26.706 -4.539 -20.690 1.00 70.25 C ATOM 851 O ILE A 57 -27.584 -5.361 -20.428 1.00 24.44 O ATOM 852 CB ILE A 57 -24.409 -5.451 -21.034 1.00 11.44 C ATOM 853 CG1 ILE A 57 -23.332 -5.806 -22.063 1.00 45.21 C ATOM 854 CG2 ILE A 57 -24.809 -6.681 -20.234 1.00 20.02 C ATOM 855 CD1 ILE A 57 -23.762 -6.872 -23.046 1.00 25.35 C ATOM 0 H ILE A 57 -24.286 -3.436 -22.501 1.00 70.44 H new ATOM 0 HA ILE A 57 -26.030 -5.563 -22.453 1.00 11.21 H new ATOM 0 HB ILE A 57 -23.999 -4.712 -20.346 1.00 11.44 H new ATOM 0 HG12 ILE A 57 -23.056 -4.906 -22.613 1.00 45.21 H new ATOM 0 HG13 ILE A 57 -22.439 -6.146 -21.539 1.00 45.21 H new ATOM 0 HG21 ILE A 57 -23.929 -7.099 -19.745 1.00 20.02 H new ATOM 0 HG22 ILE A 57 -25.545 -6.401 -19.480 1.00 20.02 H new ATOM 0 HG23 ILE A 57 -25.240 -7.426 -20.903 1.00 20.02 H new ATOM 0 HD11 ILE A 57 -22.949 -7.072 -23.744 1.00 25.35 H new ATOM 0 HD12 ILE A 57 -24.010 -7.786 -22.506 1.00 25.35 H new ATOM 0 HD13 ILE A 57 -24.637 -6.527 -23.597 1.00 25.35 H new ATOM 867 N ASP A 58 -26.624 -3.353 -20.097 1.00 20.21 N ATOM 868 CA ASP A 58 -27.586 -2.939 -19.082 1.00 22.34 C ATOM 869 C ASP A 58 -28.980 -2.791 -19.682 1.00 0.54 C ATOM 870 O ASP A 58 -29.958 -3.312 -19.145 1.00 42.41 O ATOM 871 CB ASP A 58 -27.149 -1.618 -18.444 1.00 72.11 C ATOM 872 CG ASP A 58 -26.246 -1.826 -17.244 1.00 63.01 C ATOM 873 OD1 ASP A 58 -25.668 -2.925 -17.121 1.00 12.01 O1- ATOM 874 OD2 ASP A 58 -26.118 -0.889 -16.428 1.00 54.51 O ATOM 0 H ASP A 58 -25.902 -2.662 -20.301 1.00 20.21 H new ATOM 0 HA ASP A 58 -27.621 -3.711 -18.314 1.00 22.34 H new ATOM 0 HB2 ASP A 58 -26.628 -1.014 -19.187 1.00 72.11 H new ATOM 0 HB3 ASP A 58 -28.031 -1.056 -18.138 1.00 72.11 H new ATOM 879 N LYS A 59 -29.066 -2.076 -20.799 1.00 63.32 N ATOM 880 CA LYS A 59 -30.340 -1.859 -21.474 1.00 22.14 C ATOM 881 C LYS A 59 -30.938 -3.180 -21.946 1.00 34.42 C ATOM 882 O LYS A 59 -32.151 -3.378 -21.894 1.00 33.21 O ATOM 883 CB LYS A 59 -30.156 -0.915 -22.664 1.00 24.53 C ATOM 884 CG LYS A 59 -31.342 0.004 -22.901 1.00 31.52 C ATOM 885 CD LYS A 59 -30.912 1.318 -23.532 1.00 24.14 C ATOM 886 CE LYS A 59 -31.550 2.507 -22.831 1.00 0.53 C ATOM 887 NZ LYS A 59 -31.681 3.681 -23.738 1.00 13.54 N1+ ATOM 0 H LYS A 59 -28.267 -1.637 -21.256 1.00 63.32 H new ATOM 0 HA LYS A 59 -31.028 -1.404 -20.761 1.00 22.14 H new ATOM 0 HB2 LYS A 59 -29.264 -0.309 -22.502 1.00 24.53 H new ATOM 0 HB3 LYS A 59 -29.980 -1.507 -23.562 1.00 24.53 H new ATOM 0 HG2 LYS A 59 -32.064 -0.493 -23.549 1.00 31.52 H new ATOM 0 HG3 LYS A 59 -31.845 0.201 -21.955 1.00 31.52 H new ATOM 0 HD2 LYS A 59 -29.827 1.407 -23.487 1.00 24.14 H new ATOM 0 HD3 LYS A 59 -31.188 1.324 -24.586 1.00 24.14 H new ATOM 0 HE2 LYS A 59 -32.535 2.224 -22.459 1.00 0.53 H new ATOM 0 HE3 LYS A 59 -30.949 2.783 -21.964 1.00 0.53 H new ATOM 0 HZ1 LYS A 59 -32.120 4.470 -23.223 1.00 13.54 H new ATOM 0 HZ2 LYS A 59 -30.739 3.968 -24.073 1.00 13.54 H new ATOM 0 HZ3 LYS A 59 -32.275 3.426 -24.552 1.00 13.54 H new ATOM 901 N ALA A 60 -30.077 -4.082 -22.407 1.00 10.13 N ATOM 902 CA ALA A 60 -30.520 -5.386 -22.886 1.00 51.11 C ATOM 903 C ALA A 60 -30.975 -6.269 -21.729 1.00 0.25 C ATOM 904 O ALA A 60 -32.139 -6.666 -21.658 1.00 3.21 O ATOM 905 CB ALA A 60 -29.405 -6.068 -23.666 1.00 31.23 C ATOM 0 H ALA A 60 -29.069 -3.934 -22.459 1.00 10.13 H new ATOM 0 HA ALA A 60 -31.371 -5.233 -23.549 1.00 51.11 H new ATOM 0 HB1 ALA A 60 -29.749 -7.041 -24.018 1.00 31.23 H new ATOM 0 HB2 ALA A 60 -29.128 -5.450 -24.520 1.00 31.23 H new ATOM 0 HB3 ALA A 60 -28.538 -6.202 -23.019 1.00 31.23 H new ATOM 911 N LYS A 61 -30.052 -6.575 -20.824 1.00 24.40 N ATOM 912 CA LYS A 61 -30.358 -7.411 -19.671 1.00 32.00 C ATOM 913 C LYS A 61 -31.548 -6.855 -18.895 1.00 11.04 C ATOM 914 O LYS A 61 -32.541 -7.550 -18.677 1.00 65.12 O ATOM 915 CB LYS A 61 -29.139 -7.513 -18.750 1.00 24.00 C ATOM 916 CG LYS A 61 -29.083 -8.807 -17.956 1.00 64.50 C ATOM 917 CD LYS A 61 -28.168 -9.826 -18.615 1.00 73.32 C ATOM 918 CE LYS A 61 -27.130 -10.356 -17.637 1.00 25.22 C ATOM 919 NZ LYS A 61 -26.654 -11.715 -18.015 1.00 33.34 N1+ ATOM 0 H LYS A 61 -29.084 -6.256 -20.868 1.00 24.40 H new ATOM 0 HA LYS A 61 -30.616 -8.406 -20.035 1.00 32.00 H new ATOM 0 HB2 LYS A 61 -28.233 -7.425 -19.349 1.00 24.00 H new ATOM 0 HB3 LYS A 61 -29.146 -6.671 -18.057 1.00 24.00 H new ATOM 0 HG2 LYS A 61 -28.731 -8.600 -16.945 1.00 64.50 H new ATOM 0 HG3 LYS A 61 -30.086 -9.223 -17.865 1.00 64.50 H new ATOM 0 HD2 LYS A 61 -28.762 -10.654 -19.001 1.00 73.32 H new ATOM 0 HD3 LYS A 61 -27.666 -9.369 -19.468 1.00 73.32 H new ATOM 0 HE2 LYS A 61 -26.282 -9.672 -17.601 1.00 25.22 H new ATOM 0 HE3 LYS A 61 -27.558 -10.387 -16.635 1.00 25.22 H new ATOM 0 HZ1 LYS A 61 -25.948 -12.040 -17.324 1.00 33.34 H new ATOM 0 HZ2 LYS A 61 -27.458 -12.374 -18.025 1.00 33.34 H new ATOM 0 HZ3 LYS A 61 -26.223 -11.681 -18.961 1.00 33.34 H new ATOM 933 N THR A 62 -31.444 -5.595 -18.483 1.00 74.35 N ATOM 934 CA THR A 62 -32.510 -4.945 -17.733 1.00 31.43 C ATOM 935 C THR A 62 -32.736 -5.631 -16.390 1.00 20.45 C ATOM 936 O THR A 62 -33.766 -5.432 -15.744 1.00 14.02 O ATOM 937 CB THR A 62 -33.832 -4.943 -18.524 1.00 44.14 C ATOM 938 OG1 THR A 62 -33.565 -4.800 -19.923 1.00 22.23 O ATOM 939 CG2 THR A 62 -34.740 -3.814 -18.058 1.00 10.12 C ATOM 0 H THR A 62 -30.631 -5.004 -18.657 1.00 74.35 H new ATOM 0 HA THR A 62 -32.194 -3.916 -17.563 1.00 31.43 H new ATOM 0 HB THR A 62 -34.338 -5.892 -18.346 1.00 44.14 H new ATOM 0 HG1 THR A 62 -32.929 -4.067 -20.061 1.00 22.23 H new ATOM 0 HG21 THR A 62 -35.667 -3.833 -18.631 1.00 10.12 H new ATOM 0 HG22 THR A 62 -34.965 -3.942 -16.999 1.00 10.12 H new ATOM 0 HG23 THR A 62 -34.239 -2.858 -18.210 1.00 10.12 H new ATOM 947 N THR A 63 -31.767 -6.440 -15.974 1.00 31.00 N ATOM 948 CA THR A 63 -31.860 -7.157 -14.709 1.00 34.51 C ATOM 949 C THR A 63 -31.279 -6.333 -13.566 1.00 2.53 C ATOM 950 O THR A 63 -31.684 -6.480 -12.412 1.00 45.35 O ATOM 951 CB THR A 63 -31.129 -8.511 -14.774 1.00 0.02 C ATOM 952 OG1 THR A 63 -31.634 -9.289 -15.865 1.00 72.30 O ATOM 953 CG2 THR A 63 -31.298 -9.282 -13.474 1.00 21.21 C ATOM 0 H THR A 63 -30.908 -6.615 -16.495 1.00 31.00 H new ATOM 0 HA THR A 63 -32.920 -7.334 -14.524 1.00 34.51 H new ATOM 0 HB THR A 63 -30.067 -8.317 -14.927 1.00 0.02 H new ATOM 0 HG1 THR A 63 -31.163 -10.148 -15.900 1.00 72.30 H new ATOM 0 HG21 THR A 63 -30.773 -10.234 -13.545 1.00 21.21 H new ATOM 0 HG22 THR A 63 -30.885 -8.700 -12.650 1.00 21.21 H new ATOM 0 HG23 THR A 63 -32.357 -9.464 -13.294 1.00 21.21 H new ATOM 961 N LEU A 64 -30.329 -5.464 -13.894 1.00 2.33 N ATOM 962 CA LEU A 64 -29.692 -4.614 -12.894 1.00 62.40 C ATOM 963 C LEU A 64 -29.165 -5.445 -11.728 1.00 62.51 C ATOM 964 O LEU A 64 -29.867 -5.662 -10.740 1.00 12.23 O ATOM 965 CB LEU A 64 -30.681 -3.566 -12.381 1.00 53.42 C ATOM 966 CG LEU A 64 -30.714 -2.244 -13.148 1.00 40.33 C ATOM 967 CD1 LEU A 64 -32.069 -1.569 -12.990 1.00 75.53 C ATOM 968 CD2 LEU A 64 -29.599 -1.323 -12.673 1.00 32.33 C ATOM 0 H LEU A 64 -29.983 -5.330 -14.844 1.00 2.33 H new ATOM 0 HA LEU A 64 -28.850 -4.109 -13.367 1.00 62.40 H new ATOM 0 HB2 LEU A 64 -31.681 -3.999 -12.400 1.00 53.42 H new ATOM 0 HB3 LEU A 64 -30.445 -3.353 -11.338 1.00 53.42 H new ATOM 0 HG LEU A 64 -30.557 -2.456 -14.206 1.00 40.33 H new ATOM 0 HD11 LEU A 64 -32.074 -0.629 -13.543 1.00 75.53 H new ATOM 0 HD12 LEU A 64 -32.849 -2.223 -13.379 1.00 75.53 H new ATOM 0 HD13 LEU A 64 -32.256 -1.370 -11.935 1.00 75.53 H new ATOM 0 HD21 LEU A 64 -29.638 -0.387 -13.230 1.00 32.33 H new ATOM 0 HD22 LEU A 64 -29.724 -1.118 -11.610 1.00 32.33 H new ATOM 0 HD23 LEU A 64 -28.635 -1.804 -12.838 1.00 32.33 H new TER 980 LEU A 64