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+ -119:sc= 0.115 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -170:sc= 0.617 (180deg=0.544) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 HIS :FLIP no HE2:sc= -0.257 F(o=-0.96,f=-0.26) USER MOD Single : A 12 SER OG : rot 74:sc= 0.0275 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.0015) USER MOD Single : A 17 SER OG : rot -171:sc= -0.915 USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) 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= -0.549 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.0032) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.0019) 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 50 HIS : no HE2:sc= -0.17 X(o=-0.17,f=-0.23) 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 82:sc= 1.24 USER MOD Single : A 63 THR OG1 : rot 65:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.113 -9.901 -3.445 1.00 21.25 N ATOM 2 CA ALA A 1 1.904 -9.324 -4.019 1.00 63.31 C ATOM 3 C ALA A 1 2.048 -7.818 -4.205 1.00 25.44 C ATOM 4 O ALA A 1 3.045 -7.224 -3.793 1.00 14.03 O ATOM 5 CB ALA A 1 0.702 -9.637 -3.140 1.00 70.14 C ATOM 0 H1 ALA A 1 3.514 -10.596 -4.106 1.00 21.25 H new ATOM 0 H2 ALA A 1 3.809 -9.148 -3.271 1.00 21.25 H new ATOM 0 H3 ALA A 1 2.881 -10.371 -2.547 1.00 21.25 H new ATOM 0 HA ALA A 1 1.749 -9.771 -5.001 1.00 63.31 H new ATOM 0 HB1 ALA A 1 -0.194 -9.200 -3.580 1.00 70.14 H new ATOM 0 HB2 ALA A 1 0.579 -10.717 -3.063 1.00 70.14 H new ATOM 0 HB3 ALA A 1 0.859 -9.218 -2.146 1.00 70.14 H new ATOM 11 N LYS A 2 1.047 -7.205 -4.828 1.00 52.44 N ATOM 12 CA LYS A 2 1.062 -5.767 -5.068 1.00 74.11 C ATOM 13 C LYS A 2 -0.352 -5.196 -5.044 1.00 52.34 C ATOM 14 O LYS A 2 -1.288 -5.810 -5.555 1.00 70.11 O ATOM 15 CB LYS A 2 1.724 -5.461 -6.415 1.00 63.21 C ATOM 16 CG LYS A 2 3.078 -4.785 -6.287 1.00 32.32 C ATOM 17 CD LYS A 2 4.214 -5.757 -6.562 1.00 65.15 C ATOM 18 CE LYS A 2 5.417 -5.471 -5.677 1.00 63.11 C ATOM 19 NZ LYS A 2 5.774 -6.645 -4.832 1.00 21.03 N1+ ATOM 0 H LYS A 2 0.215 -7.682 -5.176 1.00 52.44 H new ATOM 0 HA LYS A 2 1.638 -5.297 -4.271 1.00 74.11 H new ATOM 0 HB2 LYS A 2 1.842 -6.391 -6.972 1.00 63.21 H new ATOM 0 HB3 LYS A 2 1.062 -4.822 -6.999 1.00 63.21 H new ATOM 0 HG2 LYS A 2 3.136 -3.949 -6.984 1.00 32.32 H new ATOM 0 HG3 LYS A 2 3.186 -4.372 -5.284 1.00 32.32 H new ATOM 0 HD2 LYS A 2 3.870 -6.777 -6.393 1.00 65.15 H new ATOM 0 HD3 LYS A 2 4.507 -5.689 -7.610 1.00 65.15 H new ATOM 0 HE2 LYS A 2 6.269 -5.198 -6.299 1.00 63.11 H new ATOM 0 HE3 LYS A 2 5.202 -4.615 -5.038 1.00 63.11 H new ATOM 0 HZ1 LYS A 2 6.484 -6.362 -4.126 1.00 21.03 H new ATOM 0 HZ2 LYS A 2 4.923 -6.995 -4.347 1.00 21.03 H new ATOM 0 HZ3 LYS A 2 6.165 -7.399 -5.432 1.00 21.03 H new ATOM 33 N ALA A 3 -0.500 -4.018 -4.447 1.00 64.25 N ATOM 34 CA ALA A 3 -1.799 -3.364 -4.359 1.00 31.33 C ATOM 35 C ALA A 3 -2.222 -2.797 -5.711 1.00 23.32 C ATOM 36 O ALA A 3 -1.442 -2.121 -6.383 1.00 25.12 O ATOM 37 CB ALA A 3 -1.766 -2.262 -3.311 1.00 61.53 C ATOM 0 H ALA A 3 0.264 -3.497 -4.017 1.00 64.25 H new ATOM 0 HA ALA A 3 -2.534 -4.112 -4.061 1.00 31.33 H new ATOM 0 HB1 ALA A 3 -2.743 -1.782 -3.256 1.00 61.53 H new ATOM 0 HB2 ALA A 3 -1.517 -2.691 -2.340 1.00 61.53 H new ATOM 0 HB3 ALA A 3 -1.014 -1.522 -3.584 1.00 61.53 H new ATOM 43 N CYS A 4 -3.459 -3.078 -6.104 1.00 53.13 N ATOM 44 CA CYS A 4 -3.985 -2.598 -7.376 1.00 52.33 C ATOM 45 C CYS A 4 -4.827 -1.340 -7.177 1.00 70.01 C ATOM 46 O CYS A 4 -5.249 -1.032 -6.062 1.00 73.21 O ATOM 47 CB CYS A 4 -4.825 -3.685 -8.048 1.00 32.33 C ATOM 48 SG CYS A 4 -3.899 -4.716 -9.232 1.00 22.35 S ATOM 0 H CYS A 4 -4.117 -3.636 -5.560 1.00 53.13 H new ATOM 0 HA CYS A 4 -3.140 -2.351 -8.019 1.00 52.33 H new ATOM 0 HB2 CYS A 4 -5.251 -4.328 -7.278 1.00 32.33 H new ATOM 0 HB3 CYS A 4 -5.660 -3.215 -8.568 1.00 32.33 H new ATOM 53 N THR A 5 -5.068 -0.617 -8.267 1.00 60.13 N ATOM 54 CA THR A 5 -5.858 0.606 -8.213 1.00 64.22 C ATOM 55 C THR A 5 -7.089 0.505 -9.106 1.00 53.22 C ATOM 56 O THR A 5 -7.103 0.985 -10.240 1.00 44.11 O ATOM 57 CB THR A 5 -5.026 1.831 -8.639 1.00 11.31 C ATOM 58 OG1 THR A 5 -3.915 2.001 -7.753 1.00 22.42 O ATOM 59 CG2 THR A 5 -5.880 3.091 -8.639 1.00 64.43 C ATOM 0 H THR A 5 -4.727 -0.858 -9.198 1.00 60.13 H new ATOM 0 HA THR A 5 -6.174 0.733 -7.178 1.00 64.22 H new ATOM 0 HB THR A 5 -4.659 1.660 -9.651 1.00 11.31 H new ATOM 0 HG1 THR A 5 -3.391 2.781 -8.032 1.00 22.42 H new ATOM 0 HG21 THR A 5 -5.272 3.943 -8.943 1.00 64.43 H new ATOM 0 HG22 THR A 5 -6.708 2.969 -9.337 1.00 64.43 H new ATOM 0 HG23 THR A 5 -6.273 3.264 -7.637 1.00 64.43 H new ATOM 67 N PRO A 6 -8.149 -0.132 -8.585 1.00 54.44 N ATOM 68 CA PRO A 6 -9.405 -0.308 -9.320 1.00 32.01 C ATOM 69 C PRO A 6 -10.160 1.004 -9.501 1.00 63.21 C ATOM 70 O PRO A 6 -9.634 2.080 -9.211 1.00 63.10 O ATOM 71 CB PRO A 6 -10.203 -1.266 -8.431 1.00 55.40 C ATOM 72 CG PRO A 6 -9.658 -1.053 -7.060 1.00 74.41 C ATOM 73 CD PRO A 6 -8.201 -0.727 -7.240 1.00 62.15 C ATOM 0 HA PRO A 6 -9.238 -0.681 -10.331 1.00 32.01 H new ATOM 0 HB2 PRO A 6 -11.270 -1.047 -8.471 1.00 55.40 H new ATOM 0 HB3 PRO A 6 -10.077 -2.300 -8.751 1.00 55.40 H new ATOM 0 HG2 PRO A 6 -10.180 -0.241 -6.554 1.00 74.41 H new ATOM 0 HG3 PRO A 6 -9.786 -1.945 -6.446 1.00 74.41 H new ATOM 0 HD2 PRO A 6 -7.848 -0.031 -6.479 1.00 62.15 H new ATOM 0 HD3 PRO A 6 -7.578 -1.619 -7.171 1.00 62.15 H new ATOM 81 N LEU A 7 -11.394 0.909 -9.982 1.00 22.22 N ATOM 82 CA LEU A 7 -12.222 2.090 -10.203 1.00 75.40 C ATOM 83 C LEU A 7 -12.467 2.835 -8.894 1.00 30.53 C ATOM 84 O LEU A 7 -12.554 2.226 -7.828 1.00 55.12 O ATOM 85 CB LEU A 7 -13.558 1.690 -10.833 1.00 3.31 C ATOM 86 CG LEU A 7 -14.205 2.730 -11.748 1.00 43.32 C ATOM 87 CD1 LEU A 7 -13.491 2.778 -13.091 1.00 12.44 C ATOM 88 CD2 LEU A 7 -15.683 2.424 -11.940 1.00 1.31 C ATOM 0 H LEU A 7 -11.844 0.027 -10.227 1.00 22.22 H new ATOM 0 HA LEU A 7 -11.690 2.754 -10.884 1.00 75.40 H new ATOM 0 HB2 LEU A 7 -13.408 0.775 -11.405 1.00 3.31 H new ATOM 0 HB3 LEU A 7 -14.259 1.454 -10.032 1.00 3.31 H new ATOM 0 HG LEU A 7 -14.114 3.708 -11.276 1.00 43.32 H new ATOM 0 HD11 LEU A 7 -13.965 3.524 -13.729 1.00 12.44 H new ATOM 0 HD12 LEU A 7 -12.445 3.044 -12.938 1.00 12.44 H new ATOM 0 HD13 LEU A 7 -13.550 1.801 -13.570 1.00 12.44 H new ATOM 0 HD21 LEU A 7 -16.128 3.174 -12.594 1.00 1.31 H new ATOM 0 HD22 LEU A 7 -15.795 1.438 -12.390 1.00 1.31 H new ATOM 0 HD23 LEU A 7 -16.187 2.441 -10.973 1.00 1.31 H new ATOM 100 N LEU A 8 -12.580 4.155 -8.984 1.00 51.05 N ATOM 101 CA LEU A 8 -12.818 4.984 -7.807 1.00 40.14 C ATOM 102 C LEU A 8 -11.635 4.918 -6.846 1.00 4.43 C ATOM 103 O LEU A 8 -11.794 4.572 -5.674 1.00 30.13 O ATOM 104 CB LEU A 8 -14.095 4.537 -7.094 1.00 72.31 C ATOM 105 CG LEU A 8 -15.306 4.273 -7.990 1.00 12.42 C ATOM 106 CD1 LEU A 8 -16.519 3.900 -7.151 1.00 45.40 C ATOM 107 CD2 LEU A 8 -15.607 5.489 -8.854 1.00 63.03 C ATOM 0 H LEU A 8 -12.511 4.675 -9.859 1.00 51.05 H new ATOM 0 HA LEU A 8 -12.936 6.016 -8.138 1.00 40.14 H new ATOM 0 HB2 LEU A 8 -13.876 3.627 -6.536 1.00 72.31 H new ATOM 0 HB3 LEU A 8 -14.367 5.301 -6.365 1.00 72.31 H new ATOM 0 HG LEU A 8 -15.072 3.435 -8.647 1.00 12.42 H new ATOM 0 HD11 LEU A 8 -17.371 3.716 -7.805 1.00 45.40 H new ATOM 0 HD12 LEU A 8 -16.301 3.000 -6.577 1.00 45.40 H new ATOM 0 HD13 LEU A 8 -16.755 4.717 -6.469 1.00 45.40 H new ATOM 0 HD21 LEU A 8 -16.472 5.282 -9.485 1.00 63.03 H new ATOM 0 HD22 LEU A 8 -15.821 6.346 -8.215 1.00 63.03 H new ATOM 0 HD23 LEU A 8 -14.745 5.711 -9.482 1.00 63.03 H new ATOM 119 N HIS A 9 -10.451 5.252 -7.349 1.00 61.34 N ATOM 120 CA HIS A 9 -9.242 5.233 -6.533 1.00 23.40 C ATOM 121 C HIS A 9 -8.293 6.355 -6.942 1.00 11.43 C ATOM 122 O HIS A 9 -8.474 6.986 -7.983 1.00 10.21 O ATOM 123 CB HIS A 9 -8.537 3.881 -6.660 1.00 2.14 C ATOM 124 CG HIS A 9 -8.973 2.879 -5.636 1.00 10.32 C ATOM 125 ND1 HIS A 9 -10.141 2.210 -5.493 1.00 41.23 N flip ATOM 126 CD2 HIS A 9 -8.166 2.465 -4.599 1.00 41.42 C flip ATOM 127 CE1 HIS A 9 -10.019 1.410 -4.384 1.00 33.32 C flip ATOM 128 NE2 HIS A 9 -8.818 1.583 -3.862 1.00 43.32 N flip ATOM 0 H HIS A 9 -10.303 5.539 -8.317 1.00 61.34 H new ATOM 0 HA HIS A 9 -9.532 5.387 -5.494 1.00 23.40 H new ATOM 0 HB2 HIS A 9 -8.723 3.476 -7.655 1.00 2.14 H new ATOM 0 HB3 HIS A 9 -7.461 4.032 -6.573 1.00 2.14 H new ATOM 0 HD1 HIS A 9 -10.960 2.286 -6.097 1.00 41.23 H new ATOM 0 HD2 HIS A 9 -7.158 2.808 -4.417 1.00 41.42 H new ATOM 0 HE1 HIS A 9 -10.781 0.747 -4.001 1.00 33.32 H new ATOM 136 N ASP A 10 -7.282 6.599 -6.115 1.00 21.22 N ATOM 137 CA ASP A 10 -6.304 7.646 -6.391 1.00 11.11 C ATOM 138 C ASP A 10 -5.321 7.200 -7.467 1.00 23.51 C ATOM 139 O ASP A 10 -4.619 6.199 -7.308 1.00 40.04 O ATOM 140 CB ASP A 10 -5.550 8.016 -5.114 1.00 43.23 C ATOM 141 CG ASP A 10 -6.415 8.782 -4.131 1.00 63.15 C ATOM 142 OD1 ASP A 10 -7.331 8.169 -3.545 1.00 64.55 O1- ATOM 143 OD2 ASP A 10 -6.174 9.993 -3.948 1.00 1.34 O ATOM 0 H ASP A 10 -7.118 6.086 -5.248 1.00 21.22 H new ATOM 0 HA ASP A 10 -6.839 8.523 -6.755 1.00 11.11 H new ATOM 0 HB2 ASP A 10 -5.181 7.108 -4.638 1.00 43.23 H new ATOM 0 HB3 ASP A 10 -4.678 8.618 -5.372 1.00 43.23 H new ATOM 148 N CYS A 11 -5.273 7.947 -8.565 1.00 14.53 N ATOM 149 CA CYS A 11 -4.377 7.629 -9.670 1.00 71.42 C ATOM 150 C CYS A 11 -3.578 8.858 -10.094 1.00 22.31 C ATOM 151 O CYS A 11 -2.810 8.811 -11.055 1.00 13.31 O ATOM 152 CB CYS A 11 -5.171 7.086 -10.859 1.00 21.42 C ATOM 153 SG CYS A 11 -6.156 8.347 -11.730 1.00 44.44 S ATOM 0 H CYS A 11 -5.845 8.778 -8.713 1.00 14.53 H new ATOM 0 HA CYS A 11 -3.679 6.864 -9.330 1.00 71.42 H new ATOM 0 HB2 CYS A 11 -4.479 6.628 -11.566 1.00 21.42 H new ATOM 0 HB3 CYS A 11 -5.837 6.298 -10.508 1.00 21.42 H new ATOM 158 N SER A 12 -3.765 9.957 -9.370 1.00 11.31 N ATOM 159 CA SER A 12 -3.067 11.201 -9.673 1.00 72.32 C ATOM 160 C SER A 12 -1.556 11.015 -9.566 1.00 5.00 C ATOM 161 O SER A 12 -0.783 11.748 -10.182 1.00 64.15 O ATOM 162 CB SER A 12 -3.524 12.312 -8.726 1.00 3.54 C ATOM 163 OG SER A 12 -3.052 13.576 -9.158 1.00 62.32 O ATOM 0 H SER A 12 -4.394 10.011 -8.569 1.00 11.31 H new ATOM 0 HA SER A 12 -3.310 11.485 -10.697 1.00 72.32 H new ATOM 0 HB2 SER A 12 -4.613 12.325 -8.674 1.00 3.54 H new ATOM 0 HB3 SER A 12 -3.159 12.109 -7.719 1.00 3.54 H new ATOM 0 HG SER A 12 -3.564 13.866 -9.942 1.00 62.32 H new ATOM 169 N HIS A 13 -1.143 10.028 -8.776 1.00 4.34 N ATOM 170 CA HIS A 13 0.276 9.745 -8.586 1.00 2.24 C ATOM 171 C HIS A 13 0.832 8.946 -9.762 1.00 12.33 C ATOM 172 O HIS A 13 2.042 8.910 -9.983 1.00 1.15 O ATOM 173 CB HIS A 13 0.494 8.974 -7.283 1.00 32.34 C ATOM 174 CG HIS A 13 0.432 9.837 -6.061 1.00 52.22 C ATOM 175 ND1 HIS A 13 1.545 10.424 -5.497 1.00 71.50 N ATOM 176 CD2 HIS A 13 -0.619 10.212 -5.294 1.00 15.22 C ATOM 177 CE1 HIS A 13 1.183 11.121 -4.435 1.00 13.24 C ATOM 178 NE2 HIS A 13 -0.125 11.010 -4.291 1.00 13.43 N ATOM 0 H HIS A 13 -1.770 9.412 -8.258 1.00 4.34 H new ATOM 0 HA HIS A 13 0.807 10.695 -8.530 1.00 2.24 H new ATOM 0 HB2 HIS A 13 -0.259 8.190 -7.203 1.00 32.34 H new ATOM 0 HB3 HIS A 13 1.465 8.480 -7.320 1.00 32.34 H new ATOM 0 HD2 HIS A 13 -1.652 9.935 -5.443 1.00 15.22 H new ATOM 0 HE1 HIS A 13 1.844 11.685 -3.794 1.00 13.24 H new ATOM 0 HE2 HIS A 13 -0.679 11.446 -3.554 1.00 13.43 H new ATOM 186 N ASP A 14 -0.060 8.308 -10.512 1.00 31.12 N ATOM 187 CA ASP A 14 0.342 7.511 -11.665 1.00 53.21 C ATOM 188 C ASP A 14 -0.862 7.176 -12.540 1.00 3.22 C ATOM 189 O ASP A 14 -1.847 6.609 -12.067 1.00 63.53 O ATOM 190 CB ASP A 14 1.029 6.223 -11.208 1.00 55.50 C ATOM 191 CG ASP A 14 2.539 6.353 -11.174 1.00 14.23 C ATOM 192 OD1 ASP A 14 3.164 6.303 -12.254 1.00 73.35 O ATOM 193 OD2 ASP A 14 3.097 6.505 -10.067 1.00 75.23 O1- ATOM 0 H ASP A 14 -1.066 8.327 -10.342 1.00 31.12 H new ATOM 0 HA ASP A 14 1.045 8.099 -12.254 1.00 53.21 H new ATOM 0 HB2 ASP A 14 0.668 5.955 -10.215 1.00 55.50 H new ATOM 0 HB3 ASP A 14 0.752 5.409 -11.879 1.00 55.50 H new ATOM 198 N ARG A 15 -0.776 7.531 -13.817 1.00 64.03 N ATOM 199 CA ARG A 15 -1.859 7.271 -14.758 1.00 4.32 C ATOM 200 C ARG A 15 -1.844 5.814 -15.215 1.00 4.41 C ATOM 201 O ARG A 15 -2.826 5.316 -15.764 1.00 43.02 O ATOM 202 CB ARG A 15 -1.745 8.198 -15.970 1.00 74.20 C ATOM 203 CG ARG A 15 -1.747 9.675 -15.610 1.00 72.23 C ATOM 204 CD ARG A 15 -1.378 10.540 -16.804 1.00 3.00 C ATOM 205 NE ARG A 15 -2.184 11.756 -16.868 1.00 2.51 N ATOM 206 CZ ARG A 15 -2.136 12.618 -17.877 1.00 10.11 C ATOM 207 NH1 ARG A 15 -1.325 12.397 -18.903 1.00 41.30 N1+ ATOM 208 NH2 ARG A 15 -2.900 13.702 -17.864 1.00 12.33 N ATOM 0 H ARG A 15 0.033 8.000 -14.225 1.00 64.03 H new ATOM 0 HA ARG A 15 -2.803 7.465 -14.249 1.00 4.32 H new ATOM 0 HB2 ARG A 15 -0.827 7.966 -16.509 1.00 74.20 H new ATOM 0 HB3 ARG A 15 -2.573 7.997 -16.649 1.00 74.20 H new ATOM 0 HG2 ARG A 15 -2.733 9.960 -15.244 1.00 72.23 H new ATOM 0 HG3 ARG A 15 -1.042 9.854 -14.798 1.00 72.23 H new ATOM 0 HD2 ARG A 15 -0.323 10.807 -16.746 1.00 3.00 H new ATOM 0 HD3 ARG A 15 -1.512 9.967 -17.722 1.00 3.00 H new ATOM 0 HE ARG A 15 -2.819 11.954 -16.095 1.00 2.51 H new ATOM 0 HH11 ARG A 15 -0.737 11.564 -18.918 1.00 41.30 H new ATOM 0 HH12 ARG A 15 -1.290 13.060 -19.677 1.00 41.30 H new ATOM 0 HH21 ARG A 15 -3.526 13.875 -17.078 1.00 12.33 H new ATOM 0 HH22 ARG A 15 -2.861 14.363 -18.640 1.00 12.33 H new ATOM 222 N HIS A 16 -0.722 5.140 -14.985 1.00 60.52 N ATOM 223 CA HIS A 16 -0.579 3.741 -15.373 1.00 71.22 C ATOM 224 C HIS A 16 -0.575 2.835 -14.146 1.00 51.21 C ATOM 225 O HIS A 16 0.016 1.755 -14.161 1.00 53.24 O ATOM 226 CB HIS A 16 0.709 3.541 -16.173 1.00 2.14 C ATOM 227 CG HIS A 16 0.543 3.779 -17.643 1.00 60.33 C ATOM 228 ND1 HIS A 16 0.544 2.762 -18.574 1.00 63.05 N ATOM 229 CD2 HIS A 16 0.370 4.926 -18.340 1.00 10.22 C ATOM 230 CE1 HIS A 16 0.380 3.274 -19.781 1.00 13.22 C ATOM 231 NE2 HIS A 16 0.271 4.586 -19.666 1.00 11.21 N ATOM 0 H HIS A 16 0.101 5.539 -14.533 1.00 60.52 H new ATOM 0 HA HIS A 16 -1.431 3.474 -15.998 1.00 71.22 H new ATOM 0 HB2 HIS A 16 1.475 4.215 -15.788 1.00 2.14 H new ATOM 0 HB3 HIS A 16 1.071 2.525 -16.016 1.00 2.14 H new ATOM 0 HD2 HIS A 16 0.319 5.924 -17.929 1.00 10.22 H new ATOM 0 HE1 HIS A 16 0.342 2.715 -20.704 1.00 13.22 H new ATOM 0 HE2 HIS A 16 0.135 5.240 -20.437 1.00 11.21 H new ATOM 239 N SER A 17 -1.237 3.282 -13.083 1.00 52.33 N ATOM 240 CA SER A 17 -1.305 2.513 -11.846 1.00 12.24 C ATOM 241 C SER A 17 -2.502 1.568 -11.859 1.00 10.50 C ATOM 242 O SER A 17 -2.412 0.425 -11.409 1.00 72.04 O ATOM 243 CB SER A 17 -1.396 3.452 -10.641 1.00 1.43 C ATOM 244 OG SER A 17 -0.108 3.780 -10.152 1.00 40.44 O ATOM 0 H SER A 17 -1.734 4.172 -13.054 1.00 52.33 H new ATOM 0 HA SER A 17 -0.395 1.918 -11.767 1.00 12.24 H new ATOM 0 HB2 SER A 17 -1.923 4.363 -10.925 1.00 1.43 H new ATOM 0 HB3 SER A 17 -1.979 2.979 -9.851 1.00 1.43 H new ATOM 0 HG SER A 17 -0.193 4.262 -9.303 1.00 40.44 H new ATOM 250 N CYS A 18 -3.625 2.053 -12.380 1.00 11.54 N ATOM 251 CA CYS A 18 -4.842 1.253 -12.453 1.00 21.42 C ATOM 252 C CYS A 18 -4.572 -0.089 -13.128 1.00 75.02 C ATOM 253 O CYS A 18 -3.954 -0.148 -14.191 1.00 62.43 O ATOM 254 CB CYS A 18 -5.930 2.011 -13.217 1.00 4.54 C ATOM 255 SG CYS A 18 -6.614 3.439 -12.316 1.00 3.52 S ATOM 0 H CYS A 18 -3.717 2.996 -12.758 1.00 11.54 H new ATOM 0 HA CYS A 18 -5.185 1.065 -11.436 1.00 21.42 H new ATOM 0 HB2 CYS A 18 -5.519 2.356 -14.166 1.00 4.54 H new ATOM 0 HB3 CYS A 18 -6.741 1.322 -13.453 1.00 4.54 H new ATOM 260 N CYS A 19 -5.040 -1.164 -12.503 1.00 14.01 N ATOM 261 CA CYS A 19 -4.849 -2.505 -13.041 1.00 14.12 C ATOM 262 C CYS A 19 -5.870 -2.802 -14.136 1.00 4.11 C ATOM 263 O CYS A 19 -6.820 -2.044 -14.336 1.00 63.21 O ATOM 264 CB CYS A 19 -4.964 -3.547 -11.926 1.00 64.14 C ATOM 265 SG CYS A 19 -3.495 -3.652 -10.853 1.00 44.12 S ATOM 0 H CYS A 19 -5.555 -1.132 -11.623 1.00 14.01 H new ATOM 0 HA CYS A 19 -3.850 -2.556 -13.475 1.00 14.12 H new ATOM 0 HB2 CYS A 19 -5.833 -3.312 -11.312 1.00 64.14 H new ATOM 0 HB3 CYS A 19 -5.145 -4.524 -12.374 1.00 64.14 H new ATOM 270 N ARG A 20 -5.669 -3.910 -14.841 1.00 63.15 N ATOM 271 CA ARG A 20 -6.571 -4.307 -15.915 1.00 50.20 C ATOM 272 C ARG A 20 -7.819 -4.984 -15.355 1.00 71.41 C ATOM 273 O ARG A 20 -7.808 -5.506 -14.243 1.00 52.45 O ATOM 274 CB ARG A 20 -5.858 -5.251 -16.886 1.00 51.04 C ATOM 275 CG ARG A 20 -6.660 -5.552 -18.142 1.00 31.45 C ATOM 276 CD ARG A 20 -5.753 -5.768 -19.343 1.00 23.13 C ATOM 277 NE ARG A 20 -6.486 -6.282 -20.497 1.00 3.25 N ATOM 278 CZ ARG A 20 -5.998 -6.292 -21.732 1.00 61.34 C ATOM 279 NH1 ARG A 20 -4.783 -5.819 -21.973 1.00 2.35 N1+ ATOM 280 NH2 ARG A 20 -6.726 -6.777 -22.730 1.00 71.55 N ATOM 0 H ARG A 20 -4.889 -4.549 -14.688 1.00 63.15 H new ATOM 0 HA ARG A 20 -6.876 -3.408 -16.450 1.00 50.20 H new ATOM 0 HB2 ARG A 20 -4.903 -4.811 -17.172 1.00 51.04 H new ATOM 0 HB3 ARG A 20 -5.637 -6.187 -16.373 1.00 51.04 H new ATOM 0 HG2 ARG A 20 -7.270 -6.441 -17.981 1.00 31.45 H new ATOM 0 HG3 ARG A 20 -7.344 -4.728 -18.345 1.00 31.45 H new ATOM 0 HD2 ARG A 20 -5.273 -4.826 -19.609 1.00 23.13 H new ATOM 0 HD3 ARG A 20 -4.960 -6.466 -19.077 1.00 23.13 H new ATOM 0 HE ARG A 20 -7.424 -6.654 -20.346 1.00 3.25 H new ATOM 0 HH11 ARG A 20 -4.220 -5.446 -21.209 1.00 2.35 H new ATOM 0 HH12 ARG A 20 -4.411 -5.828 -22.923 1.00 2.35 H new ATOM 0 HH21 ARG A 20 -7.661 -7.142 -22.549 1.00 71.55 H new ATOM 0 HH22 ARG A 20 -6.351 -6.784 -23.678 1.00 71.55 H new ATOM 294 N GLY A 21 -8.895 -4.967 -16.136 1.00 41.01 N ATOM 295 CA GLY A 21 -10.136 -5.580 -15.702 1.00 33.54 C ATOM 296 C GLY A 21 -10.546 -6.747 -16.580 1.00 54.45 C ATOM 297 O GLY A 21 -10.263 -6.759 -17.778 1.00 2.41 O ATOM 0 H GLY A 21 -8.929 -4.540 -17.061 1.00 41.01 H new ATOM 0 HA2 GLY A 21 -10.027 -5.924 -14.673 1.00 33.54 H new ATOM 0 HA3 GLY A 21 -10.928 -4.831 -15.705 1.00 33.54 H new ATOM 301 N ASP A 22 -11.211 -7.729 -15.983 1.00 31.42 N ATOM 302 CA ASP A 22 -11.659 -8.906 -16.719 1.00 23.42 C ATOM 303 C ASP A 22 -12.441 -8.502 -17.966 1.00 70.11 C ATOM 304 O ASP A 22 -12.439 -9.215 -18.968 1.00 13.32 O ATOM 305 CB ASP A 22 -12.526 -9.793 -15.824 1.00 13.43 C ATOM 306 CG ASP A 22 -11.706 -10.788 -15.027 1.00 20.31 C ATOM 307 OD1 ASP A 22 -10.504 -10.528 -14.811 1.00 24.30 O ATOM 308 OD2 ASP A 22 -12.266 -11.827 -14.619 1.00 73.41 O1- ATOM 0 H ASP A 22 -11.452 -7.734 -14.992 1.00 31.42 H new ATOM 0 HA ASP A 22 -10.778 -9.467 -17.030 1.00 23.42 H new ATOM 0 HB2 ASP A 22 -13.097 -9.166 -15.139 1.00 13.43 H new ATOM 0 HB3 ASP A 22 -13.247 -10.331 -16.440 1.00 13.43 H new ATOM 313 N MET A 23 -13.107 -7.355 -17.894 1.00 4.40 N ATOM 314 CA MET A 23 -13.891 -6.856 -19.018 1.00 32.14 C ATOM 315 C MET A 23 -13.128 -5.776 -19.778 1.00 54.14 C ATOM 316 O MET A 23 -12.899 -5.895 -20.982 1.00 73.11 O ATOM 317 CB MET A 23 -15.230 -6.301 -18.527 1.00 54.31 C ATOM 318 CG MET A 23 -16.084 -7.329 -17.800 1.00 64.25 C ATOM 319 SD MET A 23 -17.845 -7.123 -18.127 1.00 32.43 S ATOM 320 CE MET A 23 -18.224 -5.724 -17.075 1.00 53.13 C ATOM 0 H MET A 23 -13.120 -6.754 -17.070 1.00 4.40 H new ATOM 0 HA MET A 23 -14.077 -7.689 -19.696 1.00 32.14 H new ATOM 0 HB2 MET A 23 -15.043 -5.459 -17.860 1.00 54.31 H new ATOM 0 HB3 MET A 23 -15.788 -5.914 -19.379 1.00 54.31 H new ATOM 0 HG2 MET A 23 -15.777 -8.330 -18.102 1.00 64.25 H new ATOM 0 HG3 MET A 23 -15.906 -7.251 -16.728 1.00 64.25 H new ATOM 0 HE1 MET A 23 -19.281 -5.475 -17.168 1.00 53.13 H new ATOM 0 HE2 MET A 23 -18.000 -5.977 -16.039 1.00 53.13 H new ATOM 0 HE3 MET A 23 -17.622 -4.867 -17.378 1.00 53.13 H new ATOM 330 N PHE A 24 -12.738 -4.723 -19.068 1.00 73.42 N ATOM 331 CA PHE A 24 -12.002 -3.620 -19.676 1.00 60.33 C ATOM 332 C PHE A 24 -10.995 -3.031 -18.693 1.00 14.43 C ATOM 333 O PHE A 24 -11.152 -3.152 -17.478 1.00 5.13 O ATOM 334 CB PHE A 24 -12.968 -2.532 -20.148 1.00 63.35 C ATOM 335 CG PHE A 24 -14.183 -3.072 -20.849 1.00 55.20 C ATOM 336 CD1 PHE A 24 -14.162 -3.310 -22.215 1.00 75.10 C ATOM 337 CD2 PHE A 24 -15.344 -3.341 -20.144 1.00 62.11 C ATOM 338 CE1 PHE A 24 -15.278 -3.805 -22.862 1.00 74.42 C ATOM 339 CE2 PHE A 24 -16.463 -3.838 -20.786 1.00 2.04 C ATOM 340 CZ PHE A 24 -16.429 -4.071 -22.146 1.00 20.41 C ATOM 0 H PHE A 24 -12.919 -4.610 -18.071 1.00 73.42 H new ATOM 0 HA PHE A 24 -11.458 -4.010 -20.536 1.00 60.33 H new ATOM 0 HB2 PHE A 24 -13.286 -1.942 -19.288 1.00 63.35 H new ATOM 0 HB3 PHE A 24 -12.441 -1.856 -20.821 1.00 63.35 H new ATOM 0 HD1 PHE A 24 -13.264 -3.106 -22.779 1.00 75.10 H new ATOM 0 HD2 PHE A 24 -15.376 -3.160 -19.080 1.00 62.11 H new ATOM 0 HE1 PHE A 24 -15.250 -3.984 -23.927 1.00 74.42 H new ATOM 0 HE2 PHE A 24 -17.362 -4.044 -20.224 1.00 2.04 H new ATOM 0 HZ PHE A 24 -17.301 -4.461 -22.650 1.00 20.41 H new ATOM 350 N LYS A 25 -9.960 -2.392 -19.228 1.00 74.21 N ATOM 351 CA LYS A 25 -8.927 -1.783 -18.400 1.00 65.24 C ATOM 352 C LYS A 25 -9.340 -0.382 -17.958 1.00 1.04 C ATOM 353 O LYS A 25 -9.972 0.357 -18.712 1.00 73.41 O ATOM 354 CB LYS A 25 -7.603 -1.716 -19.165 1.00 31.12 C ATOM 355 CG LYS A 25 -6.559 -0.837 -18.502 1.00 52.44 C ATOM 356 CD LYS A 25 -5.157 -1.391 -18.696 1.00 73.13 C ATOM 357 CE LYS A 25 -4.434 -0.691 -19.836 1.00 24.02 C ATOM 358 NZ LYS A 25 -3.139 -1.352 -20.160 1.00 44.14 N1+ ATOM 0 H LYS A 25 -9.815 -2.283 -20.232 1.00 74.21 H new ATOM 0 HA LYS A 25 -8.797 -2.403 -17.513 1.00 65.24 H new ATOM 0 HB2 LYS A 25 -7.203 -2.724 -19.270 1.00 31.12 H new ATOM 0 HB3 LYS A 25 -7.793 -1.343 -20.171 1.00 31.12 H new ATOM 0 HG2 LYS A 25 -6.614 0.170 -18.916 1.00 52.44 H new ATOM 0 HG3 LYS A 25 -6.775 -0.755 -17.437 1.00 52.44 H new ATOM 0 HD2 LYS A 25 -4.587 -1.272 -17.775 1.00 73.13 H new ATOM 0 HD3 LYS A 25 -5.212 -2.460 -18.901 1.00 73.13 H new ATOM 0 HE2 LYS A 25 -5.070 -0.686 -20.721 1.00 24.02 H new ATOM 0 HE3 LYS A 25 -4.253 0.350 -19.567 1.00 24.02 H new ATOM 0 HZ1 LYS A 25 -2.677 -0.845 -20.942 1.00 44.14 H new ATOM 0 HZ2 LYS A 25 -2.522 -1.335 -19.323 1.00 44.14 H new ATOM 0 HZ3 LYS A 25 -3.313 -2.338 -20.441 1.00 44.14 H new ATOM 372 N TYR A 26 -8.976 -0.024 -16.731 1.00 61.11 N ATOM 373 CA TYR A 26 -9.311 1.288 -16.188 1.00 1.42 C ATOM 374 C TYR A 26 -8.209 2.300 -16.489 1.00 20.54 C ATOM 375 O TYR A 26 -7.032 1.948 -16.563 1.00 22.54 O ATOM 376 CB TYR A 26 -9.534 1.196 -14.677 1.00 34.15 C ATOM 377 CG TYR A 26 -10.509 0.112 -14.275 1.00 3.15 C ATOM 378 CD1 TYR A 26 -11.798 0.082 -14.793 1.00 32.24 C ATOM 379 CD2 TYR A 26 -10.141 -0.881 -13.376 1.00 74.21 C ATOM 380 CE1 TYR A 26 -12.692 -0.906 -14.427 1.00 53.20 C ATOM 381 CE2 TYR A 26 -11.027 -1.874 -13.006 1.00 54.22 C ATOM 382 CZ TYR A 26 -12.302 -1.882 -13.534 1.00 53.14 C ATOM 383 OH TYR A 26 -13.188 -2.869 -13.167 1.00 70.51 O ATOM 0 H TYR A 26 -8.450 -0.623 -16.095 1.00 61.11 H new ATOM 0 HA TYR A 26 -10.231 1.626 -16.665 1.00 1.42 H new ATOM 0 HB2 TYR A 26 -8.578 1.013 -14.187 1.00 34.15 H new ATOM 0 HB3 TYR A 26 -9.900 2.156 -14.313 1.00 34.15 H new ATOM 0 HD1 TYR A 26 -12.106 0.844 -15.494 1.00 32.24 H new ATOM 0 HD2 TYR A 26 -9.145 -0.877 -12.959 1.00 74.21 H new ATOM 0 HE1 TYR A 26 -13.691 -0.914 -14.838 1.00 53.20 H new ATOM 0 HE2 TYR A 26 -10.724 -2.640 -12.307 1.00 54.22 H new ATOM 0 HH TYR A 26 -12.755 -3.478 -12.532 1.00 70.51 H new ATOM 393 N VAL A 27 -8.601 3.558 -16.662 1.00 52.44 N ATOM 394 CA VAL A 27 -7.648 4.622 -16.953 1.00 21.04 C ATOM 395 C VAL A 27 -7.688 5.705 -15.881 1.00 24.33 C ATOM 396 O VAL A 27 -8.503 5.651 -14.959 1.00 74.24 O ATOM 397 CB VAL A 27 -7.925 5.264 -18.326 1.00 75.02 C ATOM 398 CG1 VAL A 27 -8.907 6.416 -18.188 1.00 50.45 C ATOM 399 CG2 VAL A 27 -6.628 5.731 -18.968 1.00 42.13 C ATOM 0 H VAL A 27 -9.572 3.865 -16.606 1.00 52.44 H new ATOM 0 HA VAL A 27 -6.659 4.165 -16.967 1.00 21.04 H new ATOM 0 HB VAL A 27 -8.373 4.512 -18.975 1.00 75.02 H new ATOM 0 HG11 VAL A 27 -9.090 6.857 -19.168 1.00 50.45 H new ATOM 0 HG12 VAL A 27 -9.846 6.047 -17.775 1.00 50.45 H new ATOM 0 HG13 VAL A 27 -8.490 7.172 -17.522 1.00 50.45 H new ATOM 0 HG21 VAL A 27 -6.843 6.182 -19.937 1.00 42.13 H new ATOM 0 HG22 VAL A 27 -6.148 6.468 -18.324 1.00 42.13 H new ATOM 0 HG23 VAL A 27 -5.962 4.879 -19.104 1.00 42.13 H new ATOM 409 N CYS A 28 -6.805 6.689 -16.008 1.00 13.32 N ATOM 410 CA CYS A 28 -6.739 7.786 -15.051 1.00 0.02 C ATOM 411 C CYS A 28 -7.434 9.030 -15.599 1.00 40.22 C ATOM 412 O CYS A 28 -7.001 9.607 -16.596 1.00 61.11 O ATOM 413 CB CYS A 28 -5.281 8.111 -14.715 1.00 0.43 C ATOM 414 SG CYS A 28 -5.072 9.123 -13.215 1.00 72.13 S ATOM 0 H CYS A 28 -6.124 6.749 -16.765 1.00 13.32 H new ATOM 0 HA CYS A 28 -7.254 7.473 -14.143 1.00 0.02 H new ATOM 0 HB2 CYS A 28 -4.731 7.178 -14.590 1.00 0.43 H new ATOM 0 HB3 CYS A 28 -4.833 8.635 -15.559 1.00 0.43 H new ATOM 419 N ASP A 29 -8.515 9.434 -14.941 1.00 0.02 N ATOM 420 CA ASP A 29 -9.270 10.609 -15.360 1.00 72.44 C ATOM 421 C ASP A 29 -9.012 11.784 -14.421 1.00 32.45 C ATOM 422 O ASP A 29 -9.318 11.720 -13.231 1.00 75.21 O ATOM 423 CB ASP A 29 -10.765 10.292 -15.403 1.00 12.13 C ATOM 424 CG ASP A 29 -11.185 9.656 -16.713 1.00 23.12 C ATOM 425 OD1 ASP A 29 -10.525 8.687 -17.140 1.00 61.51 O1- ATOM 426 OD2 ASP A 29 -12.174 10.129 -17.312 1.00 13.24 O ATOM 0 H ASP A 29 -8.888 8.965 -14.115 1.00 0.02 H new ATOM 0 HA ASP A 29 -8.937 10.887 -16.360 1.00 72.44 H new ATOM 0 HB2 ASP A 29 -11.015 9.622 -14.581 1.00 12.13 H new ATOM 0 HB3 ASP A 29 -11.333 11.210 -15.250 1.00 12.13 H new ATOM 431 N CYS A 30 -8.448 12.857 -14.966 1.00 30.34 N ATOM 432 CA CYS A 30 -8.148 14.046 -14.178 1.00 24.44 C ATOM 433 C CYS A 30 -9.217 15.116 -14.379 1.00 71.32 C ATOM 434 O CYS A 30 -9.884 15.156 -15.414 1.00 53.31 O ATOM 435 CB CYS A 30 -6.776 14.605 -14.562 1.00 44.11 C ATOM 436 SG CYS A 30 -5.374 13.611 -13.957 1.00 33.41 S ATOM 0 H CYS A 30 -8.190 12.927 -15.950 1.00 30.34 H new ATOM 0 HA CYS A 30 -8.137 13.760 -13.126 1.00 24.44 H new ATOM 0 HB2 CYS A 30 -6.715 14.676 -15.648 1.00 44.11 H new ATOM 0 HB3 CYS A 30 -6.685 15.618 -14.170 1.00 44.11 H new ATOM 441 N PHE A 31 -9.377 15.980 -13.382 1.00 35.24 N ATOM 442 CA PHE A 31 -10.366 17.049 -13.446 1.00 12.44 C ATOM 443 C PHE A 31 -9.837 18.320 -12.788 1.00 74.22 C ATOM 444 O PHE A 31 -9.130 18.263 -11.782 1.00 31.22 O ATOM 445 CB PHE A 31 -11.666 16.612 -12.768 1.00 53.31 C ATOM 446 CG PHE A 31 -12.233 15.336 -13.323 1.00 61.00 C ATOM 447 CD1 PHE A 31 -13.043 15.354 -14.447 1.00 1.34 C ATOM 448 CD2 PHE A 31 -11.956 14.120 -12.721 1.00 61.44 C ATOM 449 CE1 PHE A 31 -13.566 14.183 -14.959 1.00 32.13 C ATOM 450 CE2 PHE A 31 -12.476 12.944 -13.229 1.00 23.24 C ATOM 451 CZ PHE A 31 -13.282 12.976 -14.350 1.00 35.33 C ATOM 0 H PHE A 31 -8.833 15.960 -12.519 1.00 35.24 H new ATOM 0 HA PHE A 31 -10.567 17.262 -14.496 1.00 12.44 H new ATOM 0 HB2 PHE A 31 -11.485 16.486 -11.701 1.00 53.31 H new ATOM 0 HB3 PHE A 31 -12.406 17.405 -12.874 1.00 53.31 H new ATOM 0 HD1 PHE A 31 -13.268 16.294 -14.928 1.00 1.34 H new ATOM 0 HD2 PHE A 31 -11.326 14.090 -11.844 1.00 61.44 H new ATOM 0 HE1 PHE A 31 -14.197 14.211 -15.835 1.00 32.13 H new ATOM 0 HE2 PHE A 31 -12.252 12.002 -12.750 1.00 23.24 H new ATOM 0 HZ PHE A 31 -13.689 12.059 -14.750 1.00 35.33 H new ATOM 461 N TYR A 32 -10.186 19.466 -13.363 1.00 54.30 N ATOM 462 CA TYR A 32 -9.745 20.751 -12.834 1.00 4.32 C ATOM 463 C TYR A 32 -10.930 21.570 -12.333 1.00 33.41 C ATOM 464 O TYR A 32 -11.395 22.502 -12.989 1.00 61.03 O ATOM 465 CB TYR A 32 -8.987 21.534 -13.907 1.00 64.20 C ATOM 466 CG TYR A 32 -7.989 20.698 -14.676 1.00 33.33 C ATOM 467 CD1 TYR A 32 -6.803 20.279 -14.084 1.00 34.33 C ATOM 468 CD2 TYR A 32 -8.230 20.328 -15.994 1.00 11.11 C ATOM 469 CE1 TYR A 32 -5.887 19.515 -14.782 1.00 71.32 C ATOM 470 CE2 TYR A 32 -7.321 19.564 -16.699 1.00 64.03 C ATOM 471 CZ TYR A 32 -6.151 19.160 -16.088 1.00 3.23 C ATOM 472 OH TYR A 32 -5.242 18.400 -16.788 1.00 41.40 O ATOM 0 H TYR A 32 -10.773 19.531 -14.195 1.00 54.30 H new ATOM 0 HA TYR A 32 -9.078 20.560 -11.993 1.00 4.32 H new ATOM 0 HB2 TYR A 32 -9.704 21.963 -14.607 1.00 64.20 H new ATOM 0 HB3 TYR A 32 -8.464 22.367 -13.436 1.00 64.20 H new ATOM 0 HD1 TYR A 32 -6.594 20.555 -13.061 1.00 34.33 H new ATOM 0 HD2 TYR A 32 -9.144 20.644 -16.475 1.00 11.11 H new ATOM 0 HE1 TYR A 32 -4.970 19.198 -14.308 1.00 71.32 H new ATOM 0 HE2 TYR A 32 -7.524 19.284 -17.722 1.00 64.03 H new ATOM 0 HH TYR A 32 -5.580 18.237 -17.693 1.00 41.40 H new ATOM 482 N PRO A 33 -11.431 21.215 -11.141 1.00 12.43 N ATOM 483 CA PRO A 33 -12.568 21.904 -10.523 1.00 62.13 C ATOM 484 C PRO A 33 -12.212 23.313 -10.063 1.00 41.52 C ATOM 485 O PRO A 33 -12.018 23.556 -8.872 1.00 21.12 O ATOM 486 CB PRO A 33 -12.909 21.019 -9.321 1.00 52.53 C ATOM 487 CG PRO A 33 -11.636 20.318 -8.993 1.00 2.51 C ATOM 488 CD PRO A 33 -10.927 20.113 -10.303 1.00 60.44 C ATOM 0 HA PRO A 33 -13.394 22.034 -11.222 1.00 62.13 H new ATOM 0 HB2 PRO A 33 -13.262 21.614 -8.479 1.00 52.53 H new ATOM 0 HB3 PRO A 33 -13.700 20.310 -9.564 1.00 52.53 H new ATOM 0 HG2 PRO A 33 -11.029 20.911 -8.309 1.00 2.51 H new ATOM 0 HG3 PRO A 33 -11.831 19.365 -8.501 1.00 2.51 H new ATOM 0 HD2 PRO A 33 -9.844 20.160 -10.186 1.00 60.44 H new ATOM 0 HD3 PRO A 33 -11.158 19.140 -10.737 1.00 60.44 H new ATOM 496 N GLU A 34 -12.127 24.238 -11.014 1.00 62.33 N ATOM 497 CA GLU A 34 -11.794 25.622 -10.704 1.00 54.52 C ATOM 498 C GLU A 34 -10.370 25.732 -10.167 1.00 40.43 C ATOM 499 O GLU A 34 -10.065 26.609 -9.360 1.00 3.14 O ATOM 500 CB GLU A 34 -12.781 26.193 -9.684 1.00 1.04 C ATOM 501 CG GLU A 34 -13.381 27.526 -10.097 1.00 10.22 C ATOM 502 CD GLU A 34 -13.393 28.537 -8.966 1.00 3.51 C ATOM 503 OE1 GLU A 34 -14.143 28.325 -7.990 1.00 41.44 O1- ATOM 504 OE2 GLU A 34 -12.651 29.537 -9.056 1.00 34.24 O ATOM 0 H GLU A 34 -12.284 24.053 -12.005 1.00 62.33 H new ATOM 0 HA GLU A 34 -11.862 26.199 -11.626 1.00 54.52 H new ATOM 0 HB2 GLU A 34 -13.586 25.475 -9.529 1.00 1.04 H new ATOM 0 HB3 GLU A 34 -12.273 26.314 -8.727 1.00 1.04 H new ATOM 0 HG2 GLU A 34 -12.814 27.931 -10.935 1.00 10.22 H new ATOM 0 HG3 GLU A 34 -14.401 27.368 -10.449 1.00 10.22 H new ATOM 511 N GLY A 35 -9.501 24.833 -10.621 1.00 63.15 N ATOM 512 CA GLY A 35 -8.121 24.846 -10.176 1.00 63.23 C ATOM 513 C GLY A 35 -7.219 24.007 -11.059 1.00 34.44 C ATOM 514 O GLY A 35 -6.778 22.930 -10.661 1.00 12.21 O ATOM 0 H GLY A 35 -9.729 24.097 -11.289 1.00 63.15 H new ATOM 0 HA2 GLY A 35 -7.757 25.873 -10.162 1.00 63.23 H new ATOM 0 HA3 GLY A 35 -8.069 24.475 -9.152 1.00 63.23 H new ATOM 518 N GLU A 36 -6.946 24.501 -12.262 1.00 31.22 N ATOM 519 CA GLU A 36 -6.093 23.788 -13.205 1.00 34.52 C ATOM 520 C GLU A 36 -4.662 23.695 -12.682 1.00 11.51 C ATOM 521 O GLU A 36 -4.145 22.603 -12.447 1.00 41.32 O ATOM 522 CB GLU A 36 -6.105 24.485 -14.567 1.00 24.12 C ATOM 523 CG GLU A 36 -7.366 24.220 -15.375 1.00 41.44 C ATOM 524 CD GLU A 36 -7.258 24.715 -16.804 1.00 12.33 C ATOM 525 OE1 GLU A 36 -6.445 24.150 -17.566 1.00 12.22 O ATOM 526 OE2 GLU A 36 -7.984 25.666 -17.159 1.00 64.20 O1- ATOM 0 H GLU A 36 -7.303 25.392 -12.607 1.00 31.22 H new ATOM 0 HA GLU A 36 -6.487 22.778 -13.319 1.00 34.52 H new ATOM 0 HB2 GLU A 36 -5.999 25.559 -14.417 1.00 24.12 H new ATOM 0 HB3 GLU A 36 -5.239 24.156 -15.142 1.00 24.12 H new ATOM 0 HG2 GLU A 36 -7.572 23.150 -15.380 1.00 41.44 H new ATOM 0 HG3 GLU A 36 -8.213 24.705 -14.889 1.00 41.44 H new ATOM 533 N ASP A 37 -4.028 24.850 -12.504 1.00 14.25 N ATOM 534 CA ASP A 37 -2.657 24.901 -12.009 1.00 33.44 C ATOM 535 C ASP A 37 -2.632 25.176 -10.509 1.00 61.22 C ATOM 536 O ASP A 37 -1.671 25.742 -9.987 1.00 44.45 O ATOM 537 CB ASP A 37 -1.864 25.976 -12.751 1.00 73.21 C ATOM 538 CG ASP A 37 -2.258 26.082 -14.212 1.00 34.43 C ATOM 539 OD1 ASP A 37 -3.246 26.785 -14.509 1.00 22.00 O ATOM 540 OD2 ASP A 37 -1.579 25.462 -15.057 1.00 32.31 O1- ATOM 0 H ASP A 37 -4.442 25.763 -12.695 1.00 14.25 H new ATOM 0 HA ASP A 37 -2.194 23.931 -12.190 1.00 33.44 H new ATOM 0 HB2 ASP A 37 -2.020 26.939 -12.265 1.00 73.21 H new ATOM 0 HB3 ASP A 37 -0.800 25.752 -12.680 1.00 73.21 H new ATOM 545 N LYS A 38 -3.693 24.773 -9.820 1.00 22.12 N ATOM 546 CA LYS A 38 -3.794 24.975 -8.380 1.00 51.15 C ATOM 547 C LYS A 38 -3.997 23.647 -7.656 1.00 70.31 C ATOM 548 O LYS A 38 -3.264 23.318 -6.723 1.00 2.13 O ATOM 549 CB LYS A 38 -4.949 25.926 -8.057 1.00 64.50 C ATOM 550 CG LYS A 38 -4.918 27.216 -8.858 1.00 2.00 C ATOM 551 CD LYS A 38 -5.582 28.356 -8.106 1.00 1.03 C ATOM 552 CE LYS A 38 -4.892 29.683 -8.382 1.00 54.42 C ATOM 553 NZ LYS A 38 -5.836 30.694 -8.934 1.00 21.14 N1+ ATOM 0 H LYS A 38 -4.497 24.303 -10.236 1.00 22.12 H new ATOM 0 HA LYS A 38 -2.860 25.417 -8.035 1.00 51.15 H new ATOM 0 HB2 LYS A 38 -5.893 25.414 -8.245 1.00 64.50 H new ATOM 0 HB3 LYS A 38 -4.923 26.167 -6.994 1.00 64.50 H new ATOM 0 HG2 LYS A 38 -3.885 27.481 -9.083 1.00 2.00 H new ATOM 0 HG3 LYS A 38 -5.423 27.065 -9.812 1.00 2.00 H new ATOM 0 HD2 LYS A 38 -6.631 28.423 -8.396 1.00 1.03 H new ATOM 0 HD3 LYS A 38 -5.560 28.149 -7.036 1.00 1.03 H new ATOM 0 HE2 LYS A 38 -4.452 30.062 -7.460 1.00 54.42 H new ATOM 0 HE3 LYS A 38 -4.074 29.528 -9.085 1.00 54.42 H new ATOM 0 HZ1 LYS A 38 -5.328 31.584 -9.109 1.00 21.14 H new ATOM 0 HZ2 LYS A 38 -6.237 30.343 -9.827 1.00 21.14 H new ATOM 0 HZ3 LYS A 38 -6.603 30.861 -8.252 1.00 21.14 H new ATOM 567 N THR A 39 -4.995 22.887 -8.094 1.00 72.44 N ATOM 568 CA THR A 39 -5.294 21.596 -7.488 1.00 64.31 C ATOM 569 C THR A 39 -6.101 20.717 -8.437 1.00 44.10 C ATOM 570 O THR A 39 -7.294 20.940 -8.641 1.00 21.43 O ATOM 571 CB THR A 39 -6.074 21.759 -6.171 1.00 12.11 C ATOM 572 OG1 THR A 39 -5.719 22.996 -5.542 1.00 0.23 O ATOM 573 CG2 THR A 39 -5.788 20.603 -5.224 1.00 25.41 C ATOM 0 H THR A 39 -5.610 23.143 -8.866 1.00 72.44 H new ATOM 0 HA THR A 39 -4.337 21.118 -7.278 1.00 64.31 H new ATOM 0 HB THR A 39 -7.139 21.761 -6.404 1.00 12.11 H new ATOM 0 HG1 THR A 39 -6.220 23.093 -4.706 1.00 0.23 H new ATOM 0 HG21 THR A 39 -6.351 20.741 -4.301 1.00 25.41 H new ATOM 0 HG22 THR A 39 -6.086 19.666 -5.694 1.00 25.41 H new ATOM 0 HG23 THR A 39 -4.722 20.573 -4.998 1.00 25.41 H new ATOM 581 N GLU A 40 -5.443 19.717 -9.015 1.00 34.33 N ATOM 582 CA GLU A 40 -6.101 18.805 -9.944 1.00 53.02 C ATOM 583 C GLU A 40 -6.473 17.497 -9.249 1.00 1.15 C ATOM 584 O GLU A 40 -5.681 16.937 -8.492 1.00 21.40 O ATOM 585 CB GLU A 40 -5.194 18.519 -11.142 1.00 75.52 C ATOM 586 CG GLU A 40 -3.779 18.123 -10.754 1.00 31.14 C ATOM 587 CD GLU A 40 -2.766 19.211 -11.055 1.00 11.43 C ATOM 588 OE1 GLU A 40 -2.432 19.396 -12.244 1.00 75.02 O ATOM 589 OE2 GLU A 40 -2.307 19.876 -10.103 1.00 4.51 O1- ATOM 0 H GLU A 40 -4.455 19.518 -8.857 1.00 34.33 H new ATOM 0 HA GLU A 40 -7.015 19.283 -10.297 1.00 53.02 H new ATOM 0 HB2 GLU A 40 -5.635 17.720 -11.738 1.00 75.52 H new ATOM 0 HB3 GLU A 40 -5.153 19.405 -11.776 1.00 75.52 H new ATOM 0 HG2 GLU A 40 -3.750 17.889 -9.690 1.00 31.14 H new ATOM 0 HG3 GLU A 40 -3.500 17.214 -11.288 1.00 31.14 H new ATOM 596 N VAL A 41 -7.684 17.018 -9.514 1.00 25.11 N ATOM 597 CA VAL A 41 -8.162 15.777 -8.916 1.00 63.31 C ATOM 598 C VAL A 41 -8.258 14.667 -9.957 1.00 10.40 C ATOM 599 O VAL A 41 -9.003 14.776 -10.931 1.00 73.10 O ATOM 600 CB VAL A 41 -9.540 15.966 -8.256 1.00 34.23 C ATOM 601 CG1 VAL A 41 -9.930 14.726 -7.466 1.00 10.52 C ATOM 602 CG2 VAL A 41 -9.537 17.198 -7.362 1.00 51.50 C ATOM 0 H VAL A 41 -8.352 17.470 -10.139 1.00 25.11 H new ATOM 0 HA VAL A 41 -7.437 15.494 -8.152 1.00 63.31 H new ATOM 0 HB VAL A 41 -10.282 16.115 -9.041 1.00 34.23 H new ATOM 0 HG11 VAL A 41 -10.907 14.879 -7.007 1.00 10.52 H new ATOM 0 HG12 VAL A 41 -9.974 13.867 -8.136 1.00 10.52 H new ATOM 0 HG13 VAL A 41 -9.189 14.542 -6.688 1.00 10.52 H new ATOM 0 HG21 VAL A 41 -10.519 17.317 -6.903 1.00 51.50 H new ATOM 0 HG22 VAL A 41 -8.784 17.080 -6.583 1.00 51.50 H new ATOM 0 HG23 VAL A 41 -9.306 18.080 -7.959 1.00 51.50 H new ATOM 612 N CYS A 42 -7.499 13.597 -9.745 1.00 63.11 N ATOM 613 CA CYS A 42 -7.497 12.466 -10.664 1.00 33.11 C ATOM 614 C CYS A 42 -7.952 11.191 -9.958 1.00 24.30 C ATOM 615 O CYS A 42 -7.546 10.916 -8.829 1.00 41.24 O ATOM 616 CB CYS A 42 -6.101 12.264 -11.255 1.00 13.43 C ATOM 617 SG CYS A 42 -5.368 13.774 -11.964 1.00 71.02 S ATOM 0 H CYS A 42 -6.877 13.490 -8.944 1.00 63.11 H new ATOM 0 HA CYS A 42 -8.197 12.684 -11.470 1.00 33.11 H new ATOM 0 HB2 CYS A 42 -5.440 11.883 -10.476 1.00 13.43 H new ATOM 0 HB3 CYS A 42 -6.153 11.500 -12.030 1.00 13.43 H new ATOM 622 N SER A 43 -8.797 10.418 -10.633 1.00 33.21 N ATOM 623 CA SER A 43 -9.310 9.174 -10.070 1.00 3.32 C ATOM 624 C SER A 43 -9.418 8.095 -11.144 1.00 44.25 C ATOM 625 O SER A 43 -9.480 8.394 -12.337 1.00 64.35 O ATOM 626 CB SER A 43 -10.678 9.407 -9.427 1.00 31.44 C ATOM 627 OG SER A 43 -11.489 10.239 -10.238 1.00 73.10 O ATOM 0 H SER A 43 -9.141 10.631 -11.569 1.00 33.21 H new ATOM 0 HA SER A 43 -8.610 8.834 -9.307 1.00 3.32 H new ATOM 0 HB2 SER A 43 -11.177 8.451 -9.269 1.00 31.44 H new ATOM 0 HB3 SER A 43 -10.549 9.865 -8.446 1.00 31.44 H new ATOM 0 HG SER A 43 -12.358 10.371 -9.805 1.00 73.10 H new ATOM 633 N CYS A 44 -9.440 6.839 -10.712 1.00 21.04 N ATOM 634 CA CYS A 44 -9.539 5.715 -11.634 1.00 14.05 C ATOM 635 C CYS A 44 -10.923 5.659 -12.276 1.00 31.12 C ATOM 636 O CYS A 44 -11.925 5.437 -11.596 1.00 32.05 O ATOM 637 CB CYS A 44 -9.251 4.402 -10.903 1.00 42.14 C ATOM 638 SG CYS A 44 -8.544 3.100 -11.964 1.00 5.14 S ATOM 0 H CYS A 44 -9.391 6.574 -9.728 1.00 21.04 H new ATOM 0 HA CYS A 44 -8.798 5.856 -12.421 1.00 14.05 H new ATOM 0 HB2 CYS A 44 -8.563 4.599 -10.081 1.00 42.14 H new ATOM 0 HB3 CYS A 44 -10.177 4.033 -10.462 1.00 42.14 H new ATOM 643 N GLN A 45 -10.968 5.861 -13.589 1.00 54.21 N ATOM 644 CA GLN A 45 -12.229 5.833 -14.322 1.00 24.24 C ATOM 645 C GLN A 45 -12.035 5.245 -15.715 1.00 14.13 C ATOM 646 O GLN A 45 -10.925 4.868 -16.091 1.00 43.35 O ATOM 647 CB GLN A 45 -12.813 7.243 -14.427 1.00 53.33 C ATOM 648 CG GLN A 45 -13.319 7.791 -13.102 1.00 50.23 C ATOM 649 CD GLN A 45 -14.670 8.469 -13.230 1.00 72.23 C ATOM 650 OE1 GLN A 45 -14.878 9.305 -14.109 1.00 70.31 O ATOM 651 NE2 GLN A 45 -15.598 8.110 -12.351 1.00 44.21 N ATOM 0 H GLN A 45 -10.148 6.046 -14.166 1.00 54.21 H new ATOM 0 HA GLN A 45 -12.926 5.199 -13.774 1.00 24.24 H new ATOM 0 HB2 GLN A 45 -12.051 7.915 -14.821 1.00 53.33 H new ATOM 0 HB3 GLN A 45 -13.633 7.235 -15.145 1.00 53.33 H new ATOM 0 HG2 GLN A 45 -13.392 6.977 -12.380 1.00 50.23 H new ATOM 0 HG3 GLN A 45 -12.595 8.504 -12.707 1.00 50.23 H new ATOM 0 HE21 GLN A 45 -15.383 7.413 -11.638 1.00 44.21 H new ATOM 0 HE22 GLN A 45 -16.526 8.531 -12.388 1.00 44.21 H new ATOM 660 N GLN A 46 -13.121 5.171 -16.478 1.00 12.14 N ATOM 661 CA GLN A 46 -13.070 4.627 -17.829 1.00 41.42 C ATOM 662 C GLN A 46 -12.760 5.722 -18.845 1.00 5.14 C ATOM 663 O GLN A 46 -13.233 6.854 -18.737 1.00 24.54 O ATOM 664 CB GLN A 46 -14.396 3.950 -18.180 1.00 11.10 C ATOM 665 CG GLN A 46 -14.907 3.015 -17.096 1.00 25.01 C ATOM 666 CD GLN A 46 -15.321 1.661 -17.641 1.00 42.04 C ATOM 667 OE1 GLN A 46 -14.494 0.908 -18.156 1.00 14.30 O ATOM 668 NE2 GLN A 46 -16.606 1.345 -17.529 1.00 63.22 N ATOM 0 H GLN A 46 -14.047 5.481 -16.183 1.00 12.14 H new ATOM 0 HA GLN A 46 -12.272 3.886 -17.865 1.00 41.42 H new ATOM 0 HB2 GLN A 46 -15.147 4.717 -18.370 1.00 11.10 H new ATOM 0 HB3 GLN A 46 -14.273 3.387 -19.105 1.00 11.10 H new ATOM 0 HG2 GLN A 46 -14.130 2.878 -16.344 1.00 25.01 H new ATOM 0 HG3 GLN A 46 -15.758 3.476 -16.595 1.00 25.01 H new ATOM 0 HE21 GLN A 46 -17.256 2.000 -17.095 1.00 63.22 H new ATOM 0 HE22 GLN A 46 -16.943 0.447 -17.877 1.00 63.22 H new ATOM 677 N PRO A 47 -11.948 5.380 -19.855 1.00 3.11 N ATOM 678 CA PRO A 47 -11.557 6.321 -20.910 1.00 71.54 C ATOM 679 C PRO A 47 -12.718 6.671 -21.833 1.00 24.42 C ATOM 680 O PRO A 47 -13.635 5.872 -22.025 1.00 63.14 O ATOM 681 CB PRO A 47 -10.473 5.560 -21.679 1.00 51.52 C ATOM 682 CG PRO A 47 -10.773 4.121 -21.434 1.00 4.44 C ATOM 683 CD PRO A 47 -11.348 4.049 -20.047 1.00 73.10 C ATOM 0 HA PRO A 47 -11.221 7.274 -20.502 1.00 71.54 H new ATOM 0 HB2 PRO A 47 -10.504 5.795 -22.743 1.00 51.52 H new ATOM 0 HB3 PRO A 47 -9.477 5.823 -21.323 1.00 51.52 H new ATOM 0 HG2 PRO A 47 -11.480 3.739 -22.170 1.00 4.44 H new ATOM 0 HG3 PRO A 47 -9.871 3.515 -21.514 1.00 4.44 H new ATOM 0 HD2 PRO A 47 -12.092 3.257 -19.961 1.00 73.10 H new ATOM 0 HD3 PRO A 47 -10.578 3.845 -19.303 1.00 73.10 H new ATOM 691 N LYS A 48 -12.673 7.870 -22.404 1.00 12.23 N ATOM 692 CA LYS A 48 -13.720 8.327 -23.309 1.00 53.34 C ATOM 693 C LYS A 48 -13.911 7.345 -24.461 1.00 4.31 C ATOM 694 O LYS A 48 -14.987 7.270 -25.054 1.00 21.32 O ATOM 695 CB LYS A 48 -13.378 9.713 -23.860 1.00 22.12 C ATOM 696 CG LYS A 48 -14.407 10.776 -23.514 1.00 65.34 C ATOM 697 CD LYS A 48 -13.749 12.111 -23.206 1.00 73.41 C ATOM 698 CE LYS A 48 -13.418 12.876 -24.478 1.00 25.03 C ATOM 699 NZ LYS A 48 -12.416 13.950 -24.234 1.00 31.44 N1+ ATOM 0 H LYS A 48 -11.921 8.543 -22.255 1.00 12.23 H new ATOM 0 HA LYS A 48 -14.651 8.386 -22.746 1.00 53.34 H new ATOM 0 HB2 LYS A 48 -12.407 10.020 -23.472 1.00 22.12 H new ATOM 0 HB3 LYS A 48 -13.283 9.651 -24.944 1.00 22.12 H new ATOM 0 HG2 LYS A 48 -15.102 10.895 -24.345 1.00 65.34 H new ATOM 0 HG3 LYS A 48 -14.992 10.451 -22.654 1.00 65.34 H new ATOM 0 HD2 LYS A 48 -14.413 12.710 -22.582 1.00 73.41 H new ATOM 0 HD3 LYS A 48 -12.837 11.945 -22.633 1.00 73.41 H new ATOM 0 HE2 LYS A 48 -13.034 12.185 -25.228 1.00 25.03 H new ATOM 0 HE3 LYS A 48 -14.329 13.315 -24.885 1.00 25.03 H new ATOM 0 HZ1 LYS A 48 -12.217 14.448 -25.125 1.00 31.44 H new ATOM 0 HZ2 LYS A 48 -12.792 14.624 -23.537 1.00 31.44 H new ATOM 0 HZ3 LYS A 48 -11.538 13.529 -23.869 1.00 31.44 H new ATOM 713 N SER A 49 -12.860 6.592 -24.770 1.00 23.35 N ATOM 714 CA SER A 49 -12.912 5.615 -25.852 1.00 62.00 C ATOM 715 C SER A 49 -13.838 4.456 -25.494 1.00 55.31 C ATOM 716 O SER A 49 -14.750 4.119 -26.249 1.00 25.21 O ATOM 717 CB SER A 49 -11.509 5.087 -26.158 1.00 71.41 C ATOM 718 OG SER A 49 -10.983 5.685 -27.330 1.00 11.51 O ATOM 0 H SER A 49 -11.963 6.639 -24.287 1.00 23.35 H new ATOM 0 HA SER A 49 -13.307 6.111 -26.738 1.00 62.00 H new ATOM 0 HB2 SER A 49 -10.849 5.290 -25.315 1.00 71.41 H new ATOM 0 HB3 SER A 49 -11.544 4.005 -26.282 1.00 71.41 H new ATOM 0 HG SER A 49 -10.085 5.332 -27.503 1.00 11.51 H new ATOM 724 N HIS A 50 -13.595 3.849 -24.337 1.00 54.05 N ATOM 725 CA HIS A 50 -14.406 2.728 -23.876 1.00 65.15 C ATOM 726 C HIS A 50 -15.832 3.177 -23.574 1.00 50.32 C ATOM 727 O HIS A 50 -16.785 2.419 -23.758 1.00 30.13 O ATOM 728 CB HIS A 50 -13.783 2.098 -22.631 1.00 4.13 C ATOM 729 CG HIS A 50 -12.812 0.999 -22.938 1.00 24.14 C ATOM 730 ND1 HIS A 50 -13.181 -0.187 -23.536 1.00 34.43 N ATOM 731 CD2 HIS A 50 -11.477 0.913 -22.727 1.00 71.31 C ATOM 732 CE1 HIS A 50 -12.116 -0.956 -23.678 1.00 43.52 C ATOM 733 NE2 HIS A 50 -11.068 -0.311 -23.196 1.00 15.13 N ATOM 0 H HIS A 50 -12.843 4.115 -23.701 1.00 54.05 H new ATOM 0 HA HIS A 50 -14.439 1.984 -24.672 1.00 65.15 H new ATOM 0 HB2 HIS A 50 -13.273 2.873 -22.058 1.00 4.13 H new ATOM 0 HB3 HIS A 50 -14.577 1.703 -21.997 1.00 4.13 H new ATOM 0 HD1 HIS A 50 -14.128 -0.433 -23.824 1.00 34.43 H new ATOM 0 HD2 HIS A 50 -10.850 1.667 -22.274 1.00 71.31 H new ATOM 0 HE1 HIS A 50 -12.104 -1.944 -24.114 1.00 43.52 H new ATOM 741 N LYS A 51 -15.972 4.414 -23.110 1.00 44.12 N ATOM 742 CA LYS A 51 -17.281 4.965 -22.782 1.00 2.21 C ATOM 743 C LYS A 51 -18.103 5.203 -24.045 1.00 62.25 C ATOM 744 O LYS A 51 -19.276 4.830 -24.113 1.00 4.31 O ATOM 745 CB LYS A 51 -17.126 6.277 -22.008 1.00 12.33 C ATOM 746 CG LYS A 51 -18.362 7.158 -22.052 1.00 45.42 C ATOM 747 CD LYS A 51 -18.231 8.251 -23.100 1.00 53.44 C ATOM 748 CE LYS A 51 -19.559 8.527 -23.788 1.00 5.03 C ATOM 749 NZ LYS A 51 -19.834 9.988 -23.898 1.00 60.40 N1+ ATOM 0 H LYS A 51 -15.194 5.054 -22.953 1.00 44.12 H new ATOM 0 HA LYS A 51 -17.806 4.241 -22.158 1.00 2.21 H new ATOM 0 HB2 LYS A 51 -16.888 6.050 -20.969 1.00 12.33 H new ATOM 0 HB3 LYS A 51 -16.280 6.831 -22.415 1.00 12.33 H new ATOM 0 HG2 LYS A 51 -19.238 6.547 -22.270 1.00 45.42 H new ATOM 0 HG3 LYS A 51 -18.524 7.609 -21.073 1.00 45.42 H new ATOM 0 HD2 LYS A 51 -17.867 9.165 -22.630 1.00 53.44 H new ATOM 0 HD3 LYS A 51 -17.490 7.957 -23.843 1.00 53.44 H new ATOM 0 HE2 LYS A 51 -19.552 8.083 -24.783 1.00 5.03 H new ATOM 0 HE3 LYS A 51 -20.363 8.047 -23.231 1.00 5.03 H new ATOM 0 HZ1 LYS A 51 -20.748 10.134 -24.372 1.00 60.40 H new ATOM 0 HZ2 LYS A 51 -19.866 10.408 -22.947 1.00 60.40 H new ATOM 0 HZ3 LYS A 51 -19.080 10.442 -24.451 1.00 60.40 H new ATOM 763 N ILE A 52 -17.482 5.822 -25.043 1.00 51.42 N ATOM 764 CA ILE A 52 -18.156 6.106 -26.303 1.00 21.10 C ATOM 765 C ILE A 52 -18.557 4.817 -27.015 1.00 22.31 C ATOM 766 O ILE A 52 -19.687 4.679 -27.482 1.00 23.35 O ATOM 767 CB ILE A 52 -17.266 6.941 -27.242 1.00 1.14 C ATOM 768 CG1 ILE A 52 -17.155 8.378 -26.729 1.00 34.40 C ATOM 769 CG2 ILE A 52 -17.823 6.920 -28.658 1.00 63.31 C ATOM 770 CD1 ILE A 52 -18.435 9.170 -26.868 1.00 44.33 C ATOM 0 H ILE A 52 -16.513 6.137 -25.003 1.00 51.42 H new ATOM 0 HA ILE A 52 -19.051 6.678 -26.060 1.00 21.10 H new ATOM 0 HB ILE A 52 -16.268 6.502 -27.259 1.00 1.14 H new ATOM 0 HG12 ILE A 52 -16.862 8.359 -25.679 1.00 34.40 H new ATOM 0 HG13 ILE A 52 -16.360 8.889 -27.273 1.00 34.40 H new ATOM 0 HG21 ILE A 52 -17.183 7.515 -29.310 1.00 63.31 H new ATOM 0 HG22 ILE A 52 -17.856 5.893 -29.021 1.00 63.31 H new ATOM 0 HG23 ILE A 52 -18.830 7.338 -28.659 1.00 63.31 H new ATOM 0 HD11 ILE A 52 -18.282 10.179 -26.484 1.00 44.33 H new ATOM 0 HD12 ILE A 52 -18.719 9.221 -27.919 1.00 44.33 H new ATOM 0 HD13 ILE A 52 -19.228 8.682 -26.301 1.00 44.33 H new ATOM 782 N ALA A 53 -17.623 3.874 -27.089 1.00 71.32 N ATOM 783 CA ALA A 53 -17.880 2.595 -27.739 1.00 32.22 C ATOM 784 C ALA A 53 -19.003 1.838 -27.037 1.00 14.34 C ATOM 785 O ALA A 53 -19.974 1.425 -27.670 1.00 21.31 O ATOM 786 CB ALA A 53 -16.611 1.754 -27.769 1.00 63.40 C ATOM 0 H ALA A 53 -16.682 3.972 -26.707 1.00 71.32 H new ATOM 0 HA ALA A 53 -18.196 2.793 -28.763 1.00 32.22 H new ATOM 0 HB1 ALA A 53 -16.817 0.801 -28.257 1.00 63.40 H new ATOM 0 HB2 ALA A 53 -15.836 2.285 -28.322 1.00 63.40 H new ATOM 0 HB3 ALA A 53 -16.270 1.573 -26.750 1.00 63.40 H new ATOM 792 N GLU A 54 -18.862 1.660 -25.727 1.00 2.43 N ATOM 793 CA GLU A 54 -19.865 0.951 -24.942 1.00 2.15 C ATOM 794 C GLU A 54 -21.245 1.577 -25.129 1.00 14.44 C ATOM 795 O GLU A 54 -22.238 0.873 -25.315 1.00 22.50 O ATOM 796 CB GLU A 54 -19.485 0.962 -23.459 1.00 25.22 C ATOM 797 CG GLU A 54 -18.596 -0.200 -23.050 1.00 55.23 C ATOM 798 CD GLU A 54 -17.582 -0.564 -24.118 1.00 71.55 C ATOM 799 OE1 GLU A 54 -17.956 -1.274 -25.074 1.00 2.15 O1- ATOM 800 OE2 GLU A 54 -16.415 -0.137 -23.997 1.00 60.22 O ATOM 0 H GLU A 54 -18.064 1.997 -25.188 1.00 2.43 H new ATOM 0 HA GLU A 54 -19.902 -0.080 -25.293 1.00 2.15 H new ATOM 0 HB2 GLU A 54 -18.974 1.897 -23.230 1.00 25.22 H new ATOM 0 HB3 GLU A 54 -20.395 0.941 -22.859 1.00 25.22 H new ATOM 0 HG2 GLU A 54 -18.072 0.055 -22.129 1.00 55.23 H new ATOM 0 HG3 GLU A 54 -19.217 -1.069 -22.833 1.00 55.23 H new ATOM 807 N LYS A 55 -21.298 2.903 -25.076 1.00 42.04 N ATOM 808 CA LYS A 55 -22.554 3.625 -25.241 1.00 62.21 C ATOM 809 C LYS A 55 -23.188 3.313 -26.592 1.00 74.32 C ATOM 810 O LYS A 55 -24.357 2.933 -26.667 1.00 61.41 O ATOM 811 CB LYS A 55 -22.320 5.133 -25.111 1.00 42.01 C ATOM 812 CG LYS A 55 -22.868 5.724 -23.823 1.00 50.53 C ATOM 813 CD LYS A 55 -21.946 5.448 -22.647 1.00 25.35 C ATOM 814 CE LYS A 55 -22.692 5.525 -21.324 1.00 62.01 C ATOM 815 NZ LYS A 55 -21.785 5.314 -20.162 1.00 10.45 N1+ ATOM 0 H LYS A 55 -20.486 3.500 -24.920 1.00 42.04 H new ATOM 0 HA LYS A 55 -23.237 3.300 -24.456 1.00 62.21 H new ATOM 0 HB2 LYS A 55 -21.250 5.332 -25.166 1.00 42.01 H new ATOM 0 HB3 LYS A 55 -22.782 5.639 -25.959 1.00 42.01 H new ATOM 0 HG2 LYS A 55 -22.997 6.800 -23.941 1.00 50.53 H new ATOM 0 HG3 LYS A 55 -23.854 5.305 -23.620 1.00 50.53 H new ATOM 0 HD2 LYS A 55 -21.500 4.460 -22.757 1.00 25.35 H new ATOM 0 HD3 LYS A 55 -21.128 6.169 -22.647 1.00 25.35 H new ATOM 0 HE2 LYS A 55 -23.175 6.498 -21.236 1.00 62.01 H new ATOM 0 HE3 LYS A 55 -23.482 4.774 -21.309 1.00 62.01 H new ATOM 0 HZ1 LYS A 55 -22.332 5.374 -19.279 1.00 10.45 H new ATOM 0 HZ2 LYS A 55 -21.343 4.375 -20.232 1.00 10.45 H new ATOM 0 HZ3 LYS A 55 -21.046 6.045 -20.162 1.00 10.45 H new ATOM 829 N ILE A 56 -22.411 3.475 -27.657 1.00 15.20 N ATOM 830 CA ILE A 56 -22.897 3.208 -29.005 1.00 22.45 C ATOM 831 C ILE A 56 -23.450 1.792 -29.119 1.00 41.25 C ATOM 832 O ILE A 56 -24.612 1.595 -29.475 1.00 40.43 O ATOM 833 CB ILE A 56 -21.785 3.398 -30.053 1.00 74.24 C ATOM 834 CG1 ILE A 56 -21.256 4.834 -30.013 1.00 22.41 C ATOM 835 CG2 ILE A 56 -22.302 3.058 -31.442 1.00 1.53 C ATOM 836 CD1 ILE A 56 -19.817 4.962 -30.459 1.00 64.35 C ATOM 0 H ILE A 56 -21.442 3.790 -27.613 1.00 15.20 H new ATOM 0 HA ILE A 56 -23.695 3.925 -29.200 1.00 22.45 H new ATOM 0 HB ILE A 56 -20.964 2.721 -29.816 1.00 74.24 H new ATOM 0 HG12 ILE A 56 -21.882 5.461 -30.649 1.00 22.41 H new ATOM 0 HG13 ILE A 56 -21.348 5.218 -28.997 1.00 22.41 H new ATOM 0 HG21 ILE A 56 -21.504 3.197 -32.171 1.00 1.53 H new ATOM 0 HG22 ILE A 56 -22.635 2.020 -31.462 1.00 1.53 H new ATOM 0 HG23 ILE A 56 -23.138 3.712 -31.689 1.00 1.53 H new ATOM 0 HD11 ILE A 56 -19.511 6.007 -30.405 1.00 64.35 H new ATOM 0 HD12 ILE A 56 -19.180 4.363 -29.809 1.00 64.35 H new ATOM 0 HD13 ILE A 56 -19.722 4.609 -31.486 1.00 64.35 H new ATOM 848 N ILE A 57 -22.610 0.808 -28.815 1.00 70.44 N ATOM 849 CA ILE A 57 -23.016 -0.591 -28.880 1.00 11.21 C ATOM 850 C ILE A 57 -24.295 -0.830 -28.084 1.00 70.25 C ATOM 851 O ILE A 57 -25.259 -1.400 -28.596 1.00 24.44 O ATOM 852 CB ILE A 57 -21.911 -1.522 -28.347 1.00 11.44 C ATOM 853 CG1 ILE A 57 -20.629 -1.348 -29.163 1.00 45.21 C ATOM 854 CG2 ILE A 57 -22.377 -2.971 -28.384 1.00 20.02 C ATOM 855 CD1 ILE A 57 -20.773 -1.761 -30.611 1.00 25.35 C ATOM 0 H ILE A 57 -21.644 0.954 -28.521 1.00 70.44 H new ATOM 0 HA ILE A 57 -23.197 -0.819 -29.930 1.00 11.21 H new ATOM 0 HB ILE A 57 -21.699 -1.255 -27.312 1.00 11.44 H new ATOM 0 HG12 ILE A 57 -20.320 -0.304 -29.121 1.00 45.21 H new ATOM 0 HG13 ILE A 57 -19.833 -1.935 -28.704 1.00 45.21 H new ATOM 0 HG21 ILE A 57 -21.586 -3.617 -28.004 1.00 20.02 H new ATOM 0 HG22 ILE A 57 -23.266 -3.083 -27.764 1.00 20.02 H new ATOM 0 HG23 ILE A 57 -22.613 -3.251 -29.411 1.00 20.02 H new ATOM 0 HD11 ILE A 57 -19.825 -1.610 -31.128 1.00 25.35 H new ATOM 0 HD12 ILE A 57 -21.052 -2.813 -30.663 1.00 25.35 H new ATOM 0 HD13 ILE A 57 -21.546 -1.157 -31.086 1.00 25.35 H new ATOM 867 N ASP A 58 -24.297 -0.387 -26.832 1.00 20.21 N ATOM 868 CA ASP A 58 -25.460 -0.551 -25.966 1.00 22.34 C ATOM 869 C ASP A 58 -26.720 -0.019 -26.641 1.00 0.54 C ATOM 870 O ASP A 58 -27.745 -0.699 -26.692 1.00 42.41 O ATOM 871 CB ASP A 58 -25.235 0.170 -24.636 1.00 72.11 C ATOM 872 CG ASP A 58 -24.360 -0.624 -23.687 1.00 63.01 C ATOM 873 OD1 ASP A 58 -23.696 -1.576 -24.148 1.00 12.01 O1- ATOM 874 OD2 ASP A 58 -24.338 -0.293 -22.483 1.00 54.51 O ATOM 0 H ASP A 58 -23.508 0.088 -26.394 1.00 20.21 H new ATOM 0 HA ASP A 58 -25.595 -1.616 -25.776 1.00 22.34 H new ATOM 0 HB2 ASP A 58 -24.774 1.139 -24.825 1.00 72.11 H new ATOM 0 HB3 ASP A 58 -26.198 0.362 -24.163 1.00 72.11 H new ATOM 879 N LYS A 59 -26.637 1.202 -27.159 1.00 63.32 N ATOM 880 CA LYS A 59 -27.769 1.827 -27.833 1.00 22.14 C ATOM 881 C LYS A 59 -28.131 1.068 -29.105 1.00 34.42 C ATOM 882 O LYS A 59 -29.296 1.024 -29.501 1.00 33.21 O ATOM 883 CB LYS A 59 -27.448 3.284 -28.169 1.00 24.53 C ATOM 884 CG LYS A 59 -28.651 4.077 -28.651 1.00 31.52 C ATOM 885 CD LYS A 59 -29.060 5.137 -27.642 1.00 24.14 C ATOM 886 CE LYS A 59 -30.573 5.289 -27.578 1.00 0.53 C ATOM 887 NZ LYS A 59 -31.048 6.451 -28.378 1.00 13.54 N1+ ATOM 0 H LYS A 59 -25.796 1.779 -27.125 1.00 63.32 H new ATOM 0 HA LYS A 59 -28.624 1.797 -27.157 1.00 22.14 H new ATOM 0 HB2 LYS A 59 -27.034 3.769 -27.285 1.00 24.53 H new ATOM 0 HB3 LYS A 59 -26.675 3.309 -28.937 1.00 24.53 H new ATOM 0 HG2 LYS A 59 -28.417 4.551 -29.604 1.00 31.52 H new ATOM 0 HG3 LYS A 59 -29.487 3.400 -28.828 1.00 31.52 H new ATOM 0 HD2 LYS A 59 -28.678 4.870 -26.657 1.00 24.14 H new ATOM 0 HD3 LYS A 59 -28.608 6.092 -27.912 1.00 24.14 H new ATOM 0 HE2 LYS A 59 -31.045 4.378 -27.945 1.00 0.53 H new ATOM 0 HE3 LYS A 59 -30.882 5.412 -26.540 1.00 0.53 H new ATOM 0 HZ1 LYS A 59 -32.083 6.520 -28.309 1.00 13.54 H new ATOM 0 HZ2 LYS A 59 -30.617 7.324 -28.012 1.00 13.54 H new ATOM 0 HZ3 LYS A 59 -30.776 6.322 -29.373 1.00 13.54 H new ATOM 901 N ALA A 60 -27.127 0.471 -29.739 1.00 10.13 N ATOM 902 CA ALA A 60 -27.343 -0.289 -30.964 1.00 51.11 C ATOM 903 C ALA A 60 -28.216 -1.512 -30.706 1.00 0.25 C ATOM 904 O ALA A 60 -29.212 -1.733 -31.395 1.00 3.21 O ATOM 905 CB ALA A 60 -26.009 -0.708 -31.565 1.00 31.23 C ATOM 0 H ALA A 60 -26.157 0.499 -29.425 1.00 10.13 H new ATOM 0 HA ALA A 60 -27.865 0.353 -31.674 1.00 51.11 H new ATOM 0 HB1 ALA A 60 -26.184 -1.275 -32.479 1.00 31.23 H new ATOM 0 HB2 ALA A 60 -25.419 0.179 -31.795 1.00 31.23 H new ATOM 0 HB3 ALA A 60 -25.467 -1.329 -30.851 1.00 31.23 H new ATOM 911 N LYS A 61 -27.838 -2.305 -29.709 1.00 24.40 N ATOM 912 CA LYS A 61 -28.587 -3.505 -29.358 1.00 32.00 C ATOM 913 C LYS A 61 -29.904 -3.145 -28.678 1.00 11.04 C ATOM 914 O LYS A 61 -30.897 -3.863 -28.803 1.00 65.12 O ATOM 915 CB LYS A 61 -27.754 -4.401 -28.439 1.00 24.00 C ATOM 916 CG LYS A 61 -26.319 -4.584 -28.905 1.00 64.50 C ATOM 917 CD LYS A 61 -26.258 -5.261 -30.264 1.00 73.32 C ATOM 918 CE LYS A 61 -25.014 -6.125 -30.401 1.00 25.22 C ATOM 919 NZ LYS A 61 -25.073 -6.995 -31.608 1.00 33.34 N1+ ATOM 0 H LYS A 61 -27.016 -2.137 -29.129 1.00 24.40 H new ATOM 0 HA LYS A 61 -28.809 -4.046 -30.278 1.00 32.00 H new ATOM 0 HB2 LYS A 61 -27.750 -3.974 -27.436 1.00 24.00 H new ATOM 0 HB3 LYS A 61 -28.232 -5.378 -28.368 1.00 24.00 H new ATOM 0 HG2 LYS A 61 -25.826 -3.613 -28.958 1.00 64.50 H new ATOM 0 HG3 LYS A 61 -25.771 -5.180 -28.175 1.00 64.50 H new ATOM 0 HD2 LYS A 61 -27.147 -5.876 -30.405 1.00 73.32 H new ATOM 0 HD3 LYS A 61 -26.265 -4.505 -31.049 1.00 73.32 H new ATOM 0 HE2 LYS A 61 -24.133 -5.486 -30.457 1.00 25.22 H new ATOM 0 HE3 LYS A 61 -24.903 -6.745 -29.511 1.00 25.22 H new ATOM 0 HZ1 LYS A 61 -24.207 -7.568 -31.666 1.00 33.34 H new ATOM 0 HZ2 LYS A 61 -25.900 -7.623 -31.544 1.00 33.34 H new ATOM 0 HZ3 LYS A 61 -25.153 -6.403 -32.459 1.00 33.34 H new ATOM 933 N THR A 62 -29.908 -2.027 -27.959 1.00 74.35 N ATOM 934 CA THR A 62 -31.103 -1.572 -27.259 1.00 31.43 C ATOM 935 C THR A 62 -32.116 -0.980 -28.231 1.00 20.45 C ATOM 936 O THR A 62 -33.317 -0.958 -27.957 1.00 14.02 O ATOM 937 CB THR A 62 -30.760 -0.521 -26.188 1.00 44.14 C ATOM 938 OG1 THR A 62 -29.859 -1.078 -25.224 1.00 22.23 O ATOM 939 CG2 THR A 62 -32.019 -0.031 -25.488 1.00 10.12 C ATOM 0 H THR A 62 -29.096 -1.420 -27.846 1.00 74.35 H new ATOM 0 HA THR A 62 -31.538 -2.446 -26.773 1.00 31.43 H new ATOM 0 HB THR A 62 -30.284 0.326 -26.682 1.00 44.14 H new ATOM 0 HG1 THR A 62 -28.944 -1.045 -25.574 1.00 22.23 H new ATOM 0 HG21 THR A 62 -31.752 0.711 -24.736 1.00 10.12 H new ATOM 0 HG22 THR A 62 -32.690 0.419 -26.219 1.00 10.12 H new ATOM 0 HG23 THR A 62 -32.519 -0.872 -25.007 1.00 10.12 H new ATOM 947 N THR A 63 -31.626 -0.498 -29.370 1.00 31.00 N ATOM 948 CA THR A 63 -32.489 0.097 -30.382 1.00 34.51 C ATOM 949 C THR A 63 -32.878 -0.927 -31.443 1.00 2.53 C ATOM 950 O THR A 63 -33.943 -0.830 -32.053 1.00 45.35 O ATOM 951 CB THR A 63 -31.808 1.296 -31.068 1.00 0.02 C ATOM 952 OG1 THR A 63 -31.502 2.305 -30.100 1.00 72.30 O ATOM 953 CG2 THR A 63 -32.702 1.879 -32.152 1.00 21.21 C ATOM 0 H THR A 63 -30.636 -0.509 -29.614 1.00 31.00 H new ATOM 0 HA THR A 63 -33.386 0.444 -29.868 1.00 34.51 H new ATOM 0 HB THR A 63 -30.885 0.946 -31.531 1.00 0.02 H new ATOM 0 HG1 THR A 63 -30.832 1.963 -29.472 1.00 72.30 H new ATOM 0 HG21 THR A 63 -32.200 2.724 -32.622 1.00 21.21 H new ATOM 0 HG22 THR A 63 -32.908 1.116 -32.903 1.00 21.21 H new ATOM 0 HG23 THR A 63 -33.640 2.215 -31.709 1.00 21.21 H new ATOM 961 N LEU A 64 -32.009 -1.908 -31.657 1.00 2.33 N ATOM 962 CA LEU A 64 -32.262 -2.952 -32.645 1.00 62.40 C ATOM 963 C LEU A 64 -32.884 -4.182 -31.990 1.00 62.51 C ATOM 964 O LEU A 64 -33.072 -5.213 -32.635 1.00 12.23 O ATOM 965 CB LEU A 64 -30.962 -3.341 -33.350 1.00 53.42 C ATOM 966 CG LEU A 64 -30.375 -2.294 -34.298 1.00 40.33 C ATOM 967 CD1 LEU A 64 -28.941 -2.648 -34.662 1.00 75.53 C ATOM 968 CD2 LEU A 64 -31.229 -2.169 -35.551 1.00 32.33 C ATOM 0 H LEU A 64 -31.123 -2.003 -31.160 1.00 2.33 H new ATOM 0 HA LEU A 64 -32.964 -2.559 -33.380 1.00 62.40 H new ATOM 0 HB2 LEU A 64 -30.216 -3.574 -32.591 1.00 53.42 H new ATOM 0 HB3 LEU A 64 -31.138 -4.256 -33.915 1.00 53.42 H new ATOM 0 HG LEU A 64 -30.372 -1.331 -33.787 1.00 40.33 H new ATOM 0 HD11 LEU A 64 -28.540 -1.892 -35.337 1.00 75.53 H new ATOM 0 HD12 LEU A 64 -28.334 -2.685 -33.757 1.00 75.53 H new ATOM 0 HD13 LEU A 64 -28.920 -3.621 -35.153 1.00 75.53 H new ATOM 0 HD21 LEU A 64 -30.796 -1.420 -36.213 1.00 32.33 H new ATOM 0 HD22 LEU A 64 -31.265 -3.130 -36.064 1.00 32.33 H new ATOM 0 HD23 LEU A 64 -32.239 -1.868 -35.274 1.00 32.33 H new TER 980 LEU A 64