USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 467 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 29 THR OG1 : rot -179:sc=0.000412 USER MOD Set 1.2: A 30 HIS : no HD1:sc= -0.114 X(o=-0.11,f=-0.41) USER MOD Single : A 1 ARG N :NH3+ -135:sc= 2.6 (180deg=0.522) USER MOD Single : A 4 TYR OH : rot 106:sc= 1.98 USER MOD Single : A 5 SER OG : rot 7:sc= 0.561 USER MOD Single : A 6 HIS : no HE2:sc= -1.88 K(o=-1.9,f=-5.5!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 55:sc= 1.91 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 1.04 K(o=1,f=-8!) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.507 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -168:sc= -0.0148 (180deg=-0.154) USER MOD Single : A 25 MET CE :methyl -174:sc= -0.0138 (180deg=-0.124) USER MOD Single : A 33 TYR OH : rot -31:sc= 1.02 USER MOD Single : A 35 SER OG : rot 44:sc= 1.1 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.131 USER MOD Single : A 45 MET CE :methyl 171:sc=-0.00407 (180deg=-0.152) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0.07 K(o=0.07,f=-0.47) USER MOD Single : A 50 THR OG1 : rot 161:sc= 1.29 USER MOD Single : A 54 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0482) USER MOD Single : A 59 ASN : amide:sc= 0.964 K(o=0.96,f=-7.5!) USER MOD Single : A 60 LYS NZ :NH3+ -111:sc= 0 (180deg=-0.46) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.297 5.062 -0.504 1.00 0.00 N ATOM 2 CA ARG A 1 12.146 4.051 0.555 1.00 0.00 C ATOM 3 C ARG A 1 11.672 2.727 -0.055 1.00 0.00 C ATOM 4 O ARG A 1 11.294 2.712 -1.225 1.00 0.00 O ATOM 5 CB ARG A 1 11.140 4.570 1.596 1.00 0.00 C ATOM 6 CG ARG A 1 11.112 3.837 2.940 1.00 0.00 C ATOM 7 CD ARG A 1 12.478 3.808 3.650 1.00 0.00 C ATOM 8 NE ARG A 1 13.172 5.103 3.593 1.00 0.00 N ATOM 9 CZ ARG A 1 12.733 6.238 4.158 1.00 0.00 C ATOM 10 NH1 ARG A 1 11.636 6.249 4.918 1.00 0.00 N ATOM 11 NH2 ARG A 1 13.382 7.387 3.954 1.00 0.00 N ATOM 0 H1 ARG A 1 13.194 5.571 -0.372 1.00 0.00 H new ATOM 0 H2 ARG A 1 12.298 4.594 -1.433 1.00 0.00 H new ATOM 0 H3 ARG A 1 11.506 5.736 -0.456 1.00 0.00 H new ATOM 0 HA ARG A 1 13.103 3.872 1.045 1.00 0.00 H new ATOM 0 HB2 ARG A 1 11.356 5.622 1.785 1.00 0.00 H new ATOM 0 HB3 ARG A 1 10.142 4.523 1.160 1.00 0.00 H new ATOM 0 HG2 ARG A 1 10.382 4.317 3.592 1.00 0.00 H new ATOM 0 HG3 ARG A 1 10.772 2.814 2.780 1.00 0.00 H new ATOM 0 HD2 ARG A 1 12.336 3.522 4.692 1.00 0.00 H new ATOM 0 HD3 ARG A 1 13.105 3.043 3.192 1.00 0.00 H new ATOM 0 HE ARG A 1 14.055 5.141 3.085 1.00 0.00 H new ATOM 0 HH11 ARG A 1 11.117 5.385 5.077 1.00 0.00 H new ATOM 0 HH12 ARG A 1 11.317 7.121 5.340 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.216 7.405 3.366 1.00 0.00 H new ATOM 0 HH22 ARG A 1 13.044 8.247 4.386 1.00 0.00 H new ATOM 27 N ILE A 2 11.738 1.627 0.701 1.00 0.00 N ATOM 28 CA ILE A 2 11.225 0.326 0.281 1.00 0.00 C ATOM 29 C ILE A 2 9.731 0.323 0.576 1.00 0.00 C ATOM 30 O ILE A 2 9.353 0.776 1.654 1.00 0.00 O ATOM 31 CB ILE A 2 11.913 -0.807 1.071 1.00 0.00 C ATOM 32 CG1 ILE A 2 13.443 -0.778 0.928 1.00 0.00 C ATOM 33 CG2 ILE A 2 11.370 -2.177 0.633 1.00 0.00 C ATOM 34 CD1 ILE A 2 13.911 -0.767 -0.527 1.00 0.00 C ATOM 0 H ILE A 2 12.155 1.618 1.632 1.00 0.00 H new ATOM 0 HA ILE A 2 11.421 0.161 -0.778 1.00 0.00 H new ATOM 0 HB ILE A 2 11.681 -0.644 2.123 1.00 0.00 H new ATOM 0 HG12 ILE A 2 13.832 0.105 1.435 1.00 0.00 H new ATOM 0 HG13 ILE A 2 13.865 -1.647 1.432 1.00 0.00 H new ATOM 0 HG21 ILE A 2 11.867 -2.964 1.201 1.00 0.00 H new ATOM 0 HG22 ILE A 2 10.297 -2.219 0.818 1.00 0.00 H new ATOM 0 HG23 ILE A 2 11.561 -2.321 -0.430 1.00 0.00 H new ATOM 0 HD11 ILE A 2 15.000 -0.746 -0.559 1.00 0.00 H new ATOM 0 HD12 ILE A 2 13.550 -1.663 -1.032 1.00 0.00 H new ATOM 0 HD13 ILE A 2 13.517 0.116 -1.029 1.00 0.00 H new ATOM 46 N CYS A 3 8.892 -0.187 -0.329 1.00 0.00 N ATOM 47 CA CYS A 3 7.453 -0.265 -0.095 1.00 0.00 C ATOM 48 C CYS A 3 6.923 -1.552 -0.694 1.00 0.00 C ATOM 49 O CYS A 3 7.499 -2.084 -1.643 1.00 0.00 O ATOM 50 CB CYS A 3 6.693 0.905 -0.734 1.00 0.00 C ATOM 51 SG CYS A 3 7.240 2.563 -0.260 1.00 0.00 S ATOM 0 H CYS A 3 9.189 -0.553 -1.234 1.00 0.00 H new ATOM 0 HA CYS A 3 7.297 -0.228 0.983 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.772 0.814 -1.817 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.637 0.807 -0.482 1.00 0.00 H new ATOM 56 N TYR A 4 5.826 -2.061 -0.136 1.00 0.00 N ATOM 57 CA TYR A 4 5.181 -3.237 -0.686 1.00 0.00 C ATOM 58 C TYR A 4 4.573 -2.931 -2.049 1.00 0.00 C ATOM 59 O TYR A 4 4.206 -1.793 -2.345 1.00 0.00 O ATOM 60 CB TYR A 4 4.065 -3.716 0.233 1.00 0.00 C ATOM 61 CG TYR A 4 4.466 -4.748 1.256 1.00 0.00 C ATOM 62 CD1 TYR A 4 5.361 -4.410 2.286 1.00 0.00 C ATOM 63 CD2 TYR A 4 3.776 -5.972 1.300 1.00 0.00 C ATOM 64 CE1 TYR A 4 5.523 -5.269 3.383 1.00 0.00 C ATOM 65 CE2 TYR A 4 3.904 -6.805 2.419 1.00 0.00 C ATOM 66 CZ TYR A 4 4.774 -6.452 3.461 1.00 0.00 C ATOM 67 OH TYR A 4 4.801 -7.191 4.603 1.00 0.00 O ATOM 0 H TYR A 4 5.372 -1.675 0.692 1.00 0.00 H new ATOM 0 HA TYR A 4 5.943 -4.011 -0.784 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.652 -2.853 0.755 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.265 -4.130 -0.381 1.00 0.00 H new ATOM 0 HD1 TYR A 4 5.923 -3.490 2.233 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.149 -6.270 0.473 1.00 0.00 H new ATOM 0 HE1 TYR A 4 6.223 -5.020 4.166 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.333 -7.719 2.479 1.00 0.00 H new ATOM 0 HH TYR A 4 3.953 -7.083 5.083 1.00 0.00 H new ATOM 77 N SER A 5 4.444 -3.976 -2.863 1.00 0.00 N ATOM 78 CA SER A 5 3.782 -3.944 -4.160 1.00 0.00 C ATOM 79 C SER A 5 3.297 -5.356 -4.486 1.00 0.00 C ATOM 80 O SER A 5 3.526 -5.867 -5.579 1.00 0.00 O ATOM 81 CB SER A 5 4.727 -3.393 -5.233 1.00 0.00 C ATOM 82 OG SER A 5 5.015 -2.034 -4.972 1.00 0.00 O ATOM 0 H SER A 5 4.811 -4.898 -2.628 1.00 0.00 H new ATOM 0 HA SER A 5 2.922 -3.275 -4.134 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.650 -3.972 -5.249 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.271 -3.494 -6.218 1.00 0.00 H new ATOM 0 HG SER A 5 4.637 -1.780 -4.104 1.00 0.00 H new ATOM 88 N HIS A 6 2.644 -5.996 -3.511 1.00 0.00 N ATOM 89 CA HIS A 6 2.105 -7.336 -3.676 1.00 0.00 C ATOM 90 C HIS A 6 0.801 -7.299 -4.461 1.00 0.00 C ATOM 91 O HIS A 6 0.185 -6.243 -4.608 1.00 0.00 O ATOM 92 CB HIS A 6 1.904 -7.990 -2.305 1.00 0.00 C ATOM 93 CG HIS A 6 0.895 -7.333 -1.385 1.00 0.00 C ATOM 94 ND1 HIS A 6 -0.029 -6.381 -1.803 1.00 0.00 N ATOM 95 CD2 HIS A 6 0.619 -7.531 -0.052 1.00 0.00 C ATOM 96 CE1 HIS A 6 -0.800 -6.074 -0.750 1.00 0.00 C ATOM 97 NE2 HIS A 6 -0.437 -6.722 0.358 1.00 0.00 N ATOM 0 H HIS A 6 2.478 -5.594 -2.588 1.00 0.00 H new ATOM 0 HA HIS A 6 2.817 -7.935 -4.244 1.00 0.00 H new ATOM 0 HB2 HIS A 6 1.600 -9.025 -2.462 1.00 0.00 H new ATOM 0 HB3 HIS A 6 2.867 -8.015 -1.794 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -0.106 -5.988 -2.741 1.00 0.00 H new ATOM 0 HD2 HIS A 6 1.149 -8.220 0.589 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.625 -5.378 -0.794 1.00 0.00 H new ATOM 105 N LYS A 7 0.346 -8.481 -4.867 1.00 0.00 N ATOM 106 CA LYS A 7 -0.884 -8.622 -5.640 1.00 0.00 C ATOM 107 C LYS A 7 -2.114 -8.164 -4.846 1.00 0.00 C ATOM 108 O LYS A 7 -3.050 -7.628 -5.429 1.00 0.00 O ATOM 109 CB LYS A 7 -1.053 -10.066 -6.137 1.00 0.00 C ATOM 110 CG LYS A 7 -0.863 -11.145 -5.058 1.00 0.00 C ATOM 111 CD LYS A 7 -1.688 -12.401 -5.370 1.00 0.00 C ATOM 112 CE LYS A 7 -3.162 -12.214 -4.985 1.00 0.00 C ATOM 113 NZ LYS A 7 -3.943 -13.436 -5.246 1.00 0.00 N ATOM 0 H LYS A 7 0.817 -9.364 -4.671 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.801 -7.968 -6.508 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.049 -10.173 -6.567 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.338 -10.245 -6.940 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.192 -11.409 -4.988 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.157 -10.746 -4.087 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.615 -12.631 -6.433 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.275 -13.253 -4.830 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.234 -11.953 -3.929 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.585 -11.382 -5.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.935 -13.278 -4.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.893 -13.670 -6.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.553 -14.223 -4.689 1.00 0.00 H new ATOM 127 N ALA A 8 -2.107 -8.405 -3.533 1.00 0.00 N ATOM 128 CA ALA A 8 -3.144 -8.093 -2.557 1.00 0.00 C ATOM 129 C ALA A 8 -2.640 -8.653 -1.226 1.00 0.00 C ATOM 130 O ALA A 8 -1.594 -9.310 -1.219 1.00 0.00 O ATOM 131 CB ALA A 8 -4.480 -8.737 -2.944 1.00 0.00 C ATOM 0 H ALA A 8 -1.308 -8.861 -3.093 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.326 -7.020 -2.502 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.234 -8.487 -2.198 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.795 -8.363 -3.918 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.362 -9.820 -2.992 1.00 0.00 H new ATOM 137 N SER A 9 -3.374 -8.485 -0.121 1.00 0.00 N ATOM 138 CA SER A 9 -2.883 -8.957 1.165 1.00 0.00 C ATOM 139 C SER A 9 -3.070 -10.466 1.267 1.00 0.00 C ATOM 140 O SER A 9 -4.081 -10.957 1.771 1.00 0.00 O ATOM 141 CB SER A 9 -3.593 -8.237 2.318 1.00 0.00 C ATOM 142 OG SER A 9 -4.967 -8.067 2.039 1.00 0.00 O ATOM 0 H SER A 9 -4.289 -8.035 -0.095 1.00 0.00 H new ATOM 0 HA SER A 9 -1.819 -8.731 1.240 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.473 -8.810 3.238 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.129 -7.265 2.485 1.00 0.00 H new ATOM 0 HG SER A 9 -5.367 -8.936 1.825 1.00 0.00 H new ATOM 148 N LEU A 10 -2.075 -11.184 0.752 1.00 0.00 N ATOM 149 CA LEU A 10 -1.926 -12.624 0.854 1.00 0.00 C ATOM 150 C LEU A 10 -0.410 -12.873 0.803 1.00 0.00 C ATOM 151 O LEU A 10 0.203 -12.883 1.872 1.00 0.00 O ATOM 152 CB LEU A 10 -2.850 -13.361 -0.134 1.00 0.00 C ATOM 153 CG LEU A 10 -2.678 -14.892 -0.120 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.099 -15.500 1.224 1.00 0.00 C ATOM 155 CD2 LEU A 10 -3.531 -15.501 -1.239 1.00 0.00 C ATOM 0 H LEU A 10 -1.315 -10.751 0.227 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.281 -13.064 1.786 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.886 -13.119 0.102 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.658 -12.992 -1.141 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.622 -15.116 -0.274 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.963 -16.581 1.193 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.486 -15.080 2.021 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.148 -15.272 1.414 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.415 -16.585 -1.236 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.579 -15.248 -1.077 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.207 -15.104 -2.201 1.00 0.00 H new ATOM 167 N PRO A 11 0.242 -13.005 -0.363 1.00 0.00 N ATOM 168 CA PRO A 11 1.688 -13.115 -0.423 1.00 0.00 C ATOM 169 C PRO A 11 2.284 -11.732 -0.154 1.00 0.00 C ATOM 170 O PRO A 11 1.596 -10.725 -0.318 1.00 0.00 O ATOM 171 CB PRO A 11 1.999 -13.585 -1.842 1.00 0.00 C ATOM 172 CG PRO A 11 0.907 -12.880 -2.646 1.00 0.00 C ATOM 173 CD PRO A 11 -0.300 -12.909 -1.702 1.00 0.00 C ATOM 0 HA PRO A 11 2.103 -13.807 0.310 1.00 0.00 H new ATOM 0 HB2 PRO A 11 2.998 -13.290 -2.162 1.00 0.00 H new ATOM 0 HB3 PRO A 11 1.942 -14.669 -1.936 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.192 -11.860 -2.903 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.698 -13.398 -3.582 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -0.905 -12.009 -1.814 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.947 -13.758 -1.923 1.00 0.00 H new ATOM 181 N ARG A 12 3.553 -11.674 0.259 1.00 0.00 N ATOM 182 CA ARG A 12 4.231 -10.413 0.516 1.00 0.00 C ATOM 183 C ARG A 12 5.256 -10.218 -0.601 1.00 0.00 C ATOM 184 O ARG A 12 5.952 -11.163 -0.967 1.00 0.00 O ATOM 185 CB ARG A 12 4.941 -10.390 1.882 1.00 0.00 C ATOM 186 CG ARG A 12 4.495 -11.407 2.949 1.00 0.00 C ATOM 187 CD ARG A 12 3.011 -11.352 3.337 1.00 0.00 C ATOM 188 NE ARG A 12 2.575 -10.012 3.753 1.00 0.00 N ATOM 189 CZ ARG A 12 1.298 -9.593 3.748 1.00 0.00 C ATOM 190 NH1 ARG A 12 0.319 -10.371 3.265 1.00 0.00 N ATOM 191 NH2 ARG A 12 0.993 -8.388 4.242 1.00 0.00 N ATOM 0 H ARG A 12 4.131 -12.498 0.422 1.00 0.00 H new ATOM 0 HA ARG A 12 3.494 -9.611 0.538 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.007 -10.537 1.706 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.822 -9.392 2.303 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.720 -12.410 2.586 1.00 0.00 H new ATOM 0 HG3 ARG A 12 5.093 -11.251 3.847 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.407 -11.678 2.490 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.827 -12.056 4.149 1.00 0.00 H new ATOM 0 HE ARG A 12 3.290 -9.355 4.067 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.538 -11.296 2.894 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.645 -10.038 3.268 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.728 -7.791 4.621 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.025 -8.066 4.240 1.00 0.00 H new ATOM 205 N ALA A 13 5.347 -9.003 -1.136 1.00 0.00 N ATOM 206 CA ALA A 13 6.312 -8.634 -2.163 1.00 0.00 C ATOM 207 C ALA A 13 6.562 -7.134 -2.053 1.00 0.00 C ATOM 208 O ALA A 13 5.615 -6.371 -1.851 1.00 0.00 O ATOM 209 CB ALA A 13 5.794 -9.007 -3.553 1.00 0.00 C ATOM 0 H ALA A 13 4.738 -8.233 -0.860 1.00 0.00 H new ATOM 0 HA ALA A 13 7.246 -9.177 -2.016 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.531 -8.722 -4.304 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.623 -10.082 -3.601 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.858 -8.482 -3.745 1.00 0.00 H new ATOM 215 N THR A 14 7.826 -6.719 -2.169 1.00 0.00 N ATOM 216 CA THR A 14 8.254 -5.338 -2.016 1.00 0.00 C ATOM 217 C THR A 14 9.118 -4.878 -3.182 1.00 0.00 C ATOM 218 O THR A 14 9.722 -5.700 -3.868 1.00 0.00 O ATOM 219 CB THR A 14 9.052 -5.218 -0.708 1.00 0.00 C ATOM 220 OG1 THR A 14 10.061 -6.210 -0.679 1.00 0.00 O ATOM 221 CG2 THR A 14 8.191 -5.400 0.543 1.00 0.00 C ATOM 0 H THR A 14 8.595 -7.356 -2.377 1.00 0.00 H new ATOM 0 HA THR A 14 7.369 -4.702 -1.994 1.00 0.00 H new ATOM 0 HB THR A 14 9.466 -4.210 -0.694 1.00 0.00 H new ATOM 0 HG1 THR A 14 10.571 -6.133 0.154 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.815 -5.304 1.431 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.412 -4.638 0.562 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.732 -6.388 0.528 1.00 0.00 H new ATOM 229 N LYS A 15 9.196 -3.557 -3.361 1.00 0.00 N ATOM 230 CA LYS A 15 10.028 -2.902 -4.355 1.00 0.00 C ATOM 231 C LYS A 15 10.706 -1.707 -3.690 1.00 0.00 C ATOM 232 O LYS A 15 10.289 -1.277 -2.612 1.00 0.00 O ATOM 233 CB LYS A 15 9.186 -2.455 -5.562 1.00 0.00 C ATOM 234 CG LYS A 15 8.260 -1.269 -5.249 1.00 0.00 C ATOM 235 CD LYS A 15 7.502 -0.837 -6.509 1.00 0.00 C ATOM 236 CE LYS A 15 6.710 0.445 -6.232 1.00 0.00 C ATOM 237 NZ LYS A 15 5.862 0.806 -7.380 1.00 0.00 N ATOM 0 H LYS A 15 8.661 -2.898 -2.795 1.00 0.00 H new ATOM 0 HA LYS A 15 10.781 -3.596 -4.729 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.852 -2.181 -6.380 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.585 -3.295 -5.908 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.552 -1.548 -4.469 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.845 -0.434 -4.865 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.204 -0.671 -7.326 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.825 -1.631 -6.826 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.089 0.308 -5.347 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.399 1.261 -6.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.338 1.678 -7.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 6.459 0.960 -8.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.190 0.036 -7.571 1.00 0.00 H new ATOM 251 N THR A 16 11.734 -1.166 -4.345 1.00 0.00 N ATOM 252 CA THR A 16 12.427 0.023 -3.885 1.00 0.00 C ATOM 253 C THR A 16 11.875 1.218 -4.658 1.00 0.00 C ATOM 254 O THR A 16 11.538 1.100 -5.836 1.00 0.00 O ATOM 255 CB THR A 16 13.947 -0.136 -4.052 1.00 0.00 C ATOM 256 OG1 THR A 16 14.600 0.905 -3.353 1.00 0.00 O ATOM 257 CG2 THR A 16 14.395 -0.090 -5.515 1.00 0.00 C ATOM 0 H THR A 16 12.106 -1.548 -5.214 1.00 0.00 H new ATOM 0 HA THR A 16 12.256 0.183 -2.820 1.00 0.00 H new ATOM 0 HB THR A 16 14.211 -1.116 -3.655 1.00 0.00 H new ATOM 0 HG1 THR A 16 15.570 0.809 -3.454 1.00 0.00 H new ATOM 0 HG21 THR A 16 15.477 -0.208 -5.568 1.00 0.00 H new ATOM 0 HG22 THR A 16 13.915 -0.897 -6.068 1.00 0.00 H new ATOM 0 HG23 THR A 16 14.112 0.868 -5.952 1.00 0.00 H new ATOM 265 N CYS A 17 11.747 2.354 -3.979 1.00 0.00 N ATOM 266 CA CYS A 17 11.284 3.611 -4.532 1.00 0.00 C ATOM 267 C CYS A 17 12.138 4.735 -3.963 1.00 0.00 C ATOM 268 O CYS A 17 12.962 4.507 -3.076 1.00 0.00 O ATOM 269 CB CYS A 17 9.833 3.830 -4.151 1.00 0.00 C ATOM 270 SG CYS A 17 8.900 4.878 -5.282 1.00 0.00 S ATOM 0 H CYS A 17 11.974 2.421 -2.987 1.00 0.00 H new ATOM 0 HA CYS A 17 11.367 3.594 -5.619 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.339 2.860 -4.087 1.00 0.00 H new ATOM 0 HB3 CYS A 17 9.797 4.273 -3.156 1.00 0.00 H new ATOM 275 N VAL A 18 11.894 5.964 -4.405 1.00 0.00 N ATOM 276 CA VAL A 18 12.606 7.133 -3.939 1.00 0.00 C ATOM 277 C VAL A 18 11.904 7.690 -2.697 1.00 0.00 C ATOM 278 O VAL A 18 12.532 7.826 -1.647 1.00 0.00 O ATOM 279 CB VAL A 18 12.725 8.150 -5.090 1.00 0.00 C ATOM 280 CG1 VAL A 18 13.622 7.578 -6.197 1.00 0.00 C ATOM 281 CG2 VAL A 18 11.404 8.624 -5.717 1.00 0.00 C ATOM 0 H VAL A 18 11.184 6.172 -5.107 1.00 0.00 H new ATOM 0 HA VAL A 18 13.623 6.882 -3.638 1.00 0.00 H new ATOM 0 HB VAL A 18 13.156 9.036 -4.623 1.00 0.00 H new ATOM 0 HG11 VAL A 18 13.703 8.301 -7.009 1.00 0.00 H new ATOM 0 HG12 VAL A 18 14.613 7.373 -5.793 1.00 0.00 H new ATOM 0 HG13 VAL A 18 13.187 6.653 -6.576 1.00 0.00 H new ATOM 0 HG21 VAL A 18 11.615 9.336 -6.515 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.868 7.768 -6.127 1.00 0.00 H new ATOM 0 HG23 VAL A 18 10.791 9.104 -4.954 1.00 0.00 H new ATOM 291 N GLU A 19 10.588 7.921 -2.795 1.00 0.00 N ATOM 292 CA GLU A 19 9.772 8.535 -1.753 1.00 0.00 C ATOM 293 C GLU A 19 10.000 7.923 -0.380 1.00 0.00 C ATOM 294 O GLU A 19 10.203 6.716 -0.247 1.00 0.00 O ATOM 295 CB GLU A 19 8.275 8.403 -2.067 1.00 0.00 C ATOM 296 CG GLU A 19 7.901 9.062 -3.395 1.00 0.00 C ATOM 297 CD GLU A 19 8.241 10.549 -3.435 1.00 0.00 C ATOM 298 OE1 GLU A 19 7.902 11.235 -2.447 1.00 0.00 O ATOM 299 OE2 GLU A 19 8.842 10.969 -4.447 1.00 0.00 O ATOM 0 H GLU A 19 10.052 7.677 -3.628 1.00 0.00 H new ATOM 0 HA GLU A 19 10.078 9.581 -1.735 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.004 7.348 -2.099 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.696 8.857 -1.263 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.421 8.553 -4.207 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.833 8.934 -3.571 1.00 0.00 H new ATOM 306 N ASN A 20 9.911 8.784 0.631 1.00 0.00 N ATOM 307 CA ASN A 20 10.025 8.423 2.031 1.00 0.00 C ATOM 308 C ASN A 20 8.784 7.659 2.495 1.00 0.00 C ATOM 309 O ASN A 20 8.853 6.927 3.483 1.00 0.00 O ATOM 310 CB ASN A 20 10.199 9.709 2.852 1.00 0.00 C ATOM 311 CG ASN A 20 10.258 9.438 4.354 1.00 0.00 C ATOM 312 OD1 ASN A 20 11.283 9.004 4.871 1.00 0.00 O ATOM 313 ND2 ASN A 20 9.173 9.697 5.076 1.00 0.00 N ATOM 0 H ASN A 20 9.753 9.781 0.488 1.00 0.00 H new ATOM 0 HA ASN A 20 10.887 7.771 2.172 1.00 0.00 H new ATOM 0 HB2 ASN A 20 11.113 10.215 2.541 1.00 0.00 H new ATOM 0 HB3 ASN A 20 9.372 10.387 2.640 1.00 0.00 H new ATOM 0 HD21 ASN A 20 9.180 9.536 6.083 1.00 0.00 H new ATOM 0 HD22 ASN A 20 8.333 10.057 4.623 1.00 0.00 H new ATOM 320 N THR A 21 7.657 7.824 1.793 1.00 0.00 N ATOM 321 CA THR A 21 6.389 7.253 2.209 1.00 0.00 C ATOM 322 C THR A 21 6.006 6.061 1.336 1.00 0.00 C ATOM 323 O THR A 21 6.589 5.837 0.274 1.00 0.00 O ATOM 324 CB THR A 21 5.336 8.376 2.161 1.00 0.00 C ATOM 325 OG1 THR A 21 5.617 9.259 1.088 1.00 0.00 O ATOM 326 CG2 THR A 21 5.361 9.187 3.458 1.00 0.00 C ATOM 0 H THR A 21 7.607 8.357 0.925 1.00 0.00 H new ATOM 0 HA THR A 21 6.459 6.863 3.225 1.00 0.00 H new ATOM 0 HB THR A 21 4.358 7.914 2.028 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.942 9.969 1.063 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.611 9.976 3.408 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.142 8.532 4.301 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.347 9.631 3.590 1.00 0.00 H new ATOM 334 N CYS A 22 5.011 5.303 1.799 1.00 0.00 N ATOM 335 CA CYS A 22 4.410 4.176 1.119 1.00 0.00 C ATOM 336 C CYS A 22 2.916 4.239 1.407 1.00 0.00 C ATOM 337 O CYS A 22 2.485 5.001 2.279 1.00 0.00 O ATOM 338 CB CYS A 22 4.937 2.842 1.654 1.00 0.00 C ATOM 339 SG CYS A 22 6.725 2.618 1.745 1.00 0.00 S ATOM 0 H CYS A 22 4.586 5.476 2.710 1.00 0.00 H new ATOM 0 HA CYS A 22 4.644 4.230 0.056 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.530 2.699 2.655 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.531 2.047 1.028 1.00 0.00 H new ATOM 344 N TYR A 23 2.131 3.430 0.698 1.00 0.00 N ATOM 345 CA TYR A 23 0.705 3.323 0.930 1.00 0.00 C ATOM 346 C TYR A 23 0.252 1.892 0.812 1.00 0.00 C ATOM 347 O TYR A 23 0.929 1.052 0.213 1.00 0.00 O ATOM 348 CB TYR A 23 -0.104 4.147 -0.069 1.00 0.00 C ATOM 349 CG TYR A 23 -0.021 3.649 -1.503 1.00 0.00 C ATOM 350 CD1 TYR A 23 -0.934 2.688 -1.977 1.00 0.00 C ATOM 351 CD2 TYR A 23 0.952 4.161 -2.376 1.00 0.00 C ATOM 352 CE1 TYR A 23 -0.952 2.338 -3.336 1.00 0.00 C ATOM 353 CE2 TYR A 23 0.887 3.869 -3.749 1.00 0.00 C ATOM 354 CZ TYR A 23 -0.084 2.977 -4.233 1.00 0.00 C ATOM 355 OH TYR A 23 -0.144 2.674 -5.559 1.00 0.00 O ATOM 0 H TYR A 23 2.474 2.832 -0.054 1.00 0.00 H new ATOM 0 HA TYR A 23 0.532 3.703 1.937 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.149 4.150 0.242 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.242 5.180 -0.035 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.624 2.218 -1.292 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.750 4.779 -1.992 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.633 1.578 -3.690 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.584 4.331 -4.433 1.00 0.00 H new ATOM 0 HH TYR A 23 0.522 3.203 -6.046 1.00 0.00 H new ATOM 365 N LYS A 24 -0.942 1.677 1.348 1.00 0.00 N ATOM 366 CA LYS A 24 -1.673 0.438 1.244 1.00 0.00 C ATOM 367 C LYS A 24 -3.102 0.810 0.857 1.00 0.00 C ATOM 368 O LYS A 24 -3.766 1.587 1.545 1.00 0.00 O ATOM 369 CB LYS A 24 -1.539 -0.406 2.519 1.00 0.00 C ATOM 370 CG LYS A 24 -1.874 0.306 3.828 1.00 0.00 C ATOM 371 CD LYS A 24 -1.473 -0.599 5.003 1.00 0.00 C ATOM 372 CE LYS A 24 -1.575 0.099 6.364 1.00 0.00 C ATOM 373 NZ LYS A 24 -0.645 1.239 6.475 1.00 0.00 N ATOM 0 H LYS A 24 -1.438 2.389 1.884 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.267 -0.218 0.474 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.188 -1.277 2.425 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.516 -0.776 2.581 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.344 1.257 3.886 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.939 0.532 3.872 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.111 -1.483 5.006 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.450 -0.944 4.855 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.596 0.449 6.516 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.363 -0.619 7.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.597 1.553 7.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.302 0.947 6.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.983 2.022 5.880 1.00 0.00 H new ATOM 387 N MET A 25 -3.515 0.324 -0.311 1.00 0.00 N ATOM 388 CA MET A 25 -4.811 0.571 -0.916 1.00 0.00 C ATOM 389 C MET A 25 -5.778 -0.557 -0.567 1.00 0.00 C ATOM 390 O MET A 25 -5.553 -1.709 -0.948 1.00 0.00 O ATOM 391 CB MET A 25 -4.657 0.710 -2.426 1.00 0.00 C ATOM 392 CG MET A 25 -5.955 1.166 -3.106 1.00 0.00 C ATOM 393 SD MET A 25 -5.976 1.045 -4.915 1.00 0.00 S ATOM 394 CE MET A 25 -4.490 1.979 -5.340 1.00 0.00 C ATOM 0 H MET A 25 -2.925 -0.280 -0.883 1.00 0.00 H new ATOM 0 HA MET A 25 -5.221 1.502 -0.523 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.865 1.426 -2.643 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.346 -0.246 -2.847 1.00 0.00 H new ATOM 0 HG2 MET A 25 -6.779 0.572 -2.710 1.00 0.00 H new ATOM 0 HG3 MET A 25 -6.146 2.202 -2.827 1.00 0.00 H new ATOM 0 HE1 MET A 25 -4.424 2.085 -6.423 1.00 0.00 H new ATOM 0 HE2 MET A 25 -4.537 2.966 -4.881 1.00 0.00 H new ATOM 0 HE3 MET A 25 -3.610 1.450 -4.973 1.00 0.00 H new ATOM 404 N PHE A 26 -6.866 -0.207 0.120 1.00 0.00 N ATOM 405 CA PHE A 26 -7.949 -1.094 0.521 1.00 0.00 C ATOM 406 C PHE A 26 -9.231 -0.623 -0.168 1.00 0.00 C ATOM 407 O PHE A 26 -9.232 0.403 -0.852 1.00 0.00 O ATOM 408 CB PHE A 26 -8.095 -1.066 2.052 1.00 0.00 C ATOM 409 CG PHE A 26 -8.382 0.312 2.618 1.00 0.00 C ATOM 410 CD1 PHE A 26 -7.324 1.210 2.850 1.00 0.00 C ATOM 411 CD2 PHE A 26 -9.709 0.728 2.834 1.00 0.00 C ATOM 412 CE1 PHE A 26 -7.598 2.528 3.249 1.00 0.00 C ATOM 413 CE2 PHE A 26 -9.978 2.039 3.264 1.00 0.00 C ATOM 414 CZ PHE A 26 -8.920 2.937 3.482 1.00 0.00 C ATOM 0 H PHE A 26 -7.020 0.754 0.426 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.741 -2.122 0.225 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -8.899 -1.742 2.343 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -7.179 -1.449 2.501 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -6.302 0.886 2.721 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -10.523 0.038 2.669 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -6.788 3.230 3.377 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -10.998 2.356 3.427 1.00 0.00 H new ATOM 0 HZ PHE A 26 -9.123 3.940 3.828 1.00 0.00 H new ATOM 424 N ILE A 27 -10.323 -1.372 0.012 1.00 0.00 N ATOM 425 CA ILE A 27 -11.639 -1.039 -0.518 1.00 0.00 C ATOM 426 C ILE A 27 -12.513 -0.707 0.684 1.00 0.00 C ATOM 427 O ILE A 27 -12.407 -1.365 1.716 1.00 0.00 O ATOM 428 CB ILE A 27 -12.204 -2.201 -1.353 1.00 0.00 C ATOM 429 CG1 ILE A 27 -11.261 -2.481 -2.534 1.00 0.00 C ATOM 430 CG2 ILE A 27 -13.596 -1.838 -1.893 1.00 0.00 C ATOM 431 CD1 ILE A 27 -11.664 -3.714 -3.343 1.00 0.00 C ATOM 0 H ILE A 27 -10.312 -2.244 0.542 1.00 0.00 H new ATOM 0 HA ILE A 27 -11.597 -0.187 -1.197 1.00 0.00 H new ATOM 0 HB ILE A 27 -12.286 -3.086 -0.722 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -11.244 -1.612 -3.192 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.247 -2.616 -2.158 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -13.985 -2.668 -2.482 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -14.269 -1.638 -1.059 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -13.522 -0.950 -2.521 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -10.959 -3.858 -4.162 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.654 -4.592 -2.697 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -12.666 -3.572 -3.747 1.00 0.00 H new ATOM 443 N ARG A 28 -13.363 0.314 0.564 1.00 0.00 N ATOM 444 CA ARG A 28 -14.211 0.768 1.659 1.00 0.00 C ATOM 445 C ARG A 28 -15.010 -0.364 2.302 1.00 0.00 C ATOM 446 O ARG A 28 -15.064 -0.468 3.525 1.00 0.00 O ATOM 447 CB ARG A 28 -15.141 1.867 1.146 1.00 0.00 C ATOM 448 CG ARG A 28 -14.384 3.193 1.041 1.00 0.00 C ATOM 449 CD ARG A 28 -15.275 4.239 0.364 1.00 0.00 C ATOM 450 NE ARG A 28 -14.584 5.527 0.216 1.00 0.00 N ATOM 451 CZ ARG A 28 -13.614 5.773 -0.675 1.00 0.00 C ATOM 452 NH1 ARG A 28 -13.189 4.801 -1.484 1.00 0.00 N ATOM 453 NH2 ARG A 28 -13.072 6.993 -0.749 1.00 0.00 N ATOM 0 H ARG A 28 -13.480 0.848 -0.297 1.00 0.00 H new ATOM 0 HA ARG A 28 -13.564 1.161 2.443 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -15.540 1.590 0.170 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -15.991 1.978 1.819 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -14.092 3.536 2.033 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -13.467 3.056 0.468 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -15.582 3.876 -0.617 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.183 4.378 0.951 1.00 0.00 H new ATOM 0 HE ARG A 28 -14.862 6.288 0.835 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -13.603 3.870 -1.424 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -12.451 4.988 -2.162 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -13.397 7.734 -0.128 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.333 7.183 -1.426 1.00 0.00 H new ATOM 467 N THR A 29 -15.649 -1.193 1.482 1.00 0.00 N ATOM 468 CA THR A 29 -16.419 -2.328 1.958 1.00 0.00 C ATOM 469 C THR A 29 -15.474 -3.300 2.665 1.00 0.00 C ATOM 470 O THR A 29 -15.574 -3.549 3.865 1.00 0.00 O ATOM 471 CB THR A 29 -17.099 -3.001 0.755 1.00 0.00 C ATOM 472 OG1 THR A 29 -16.150 -3.166 -0.284 1.00 0.00 O ATOM 473 CG2 THR A 29 -18.251 -2.144 0.225 1.00 0.00 C ATOM 0 H THR A 29 -15.645 -1.093 0.467 1.00 0.00 H new ATOM 0 HA THR A 29 -17.187 -2.011 2.663 1.00 0.00 H new ATOM 0 HB THR A 29 -17.492 -3.964 1.080 1.00 0.00 H new ATOM 0 HG1 THR A 29 -16.582 -3.582 -1.059 1.00 0.00 H new ATOM 0 HG21 THR A 29 -18.715 -2.643 -0.626 1.00 0.00 H new ATOM 0 HG22 THR A 29 -18.992 -2.004 1.012 1.00 0.00 H new ATOM 0 HG23 THR A 29 -17.868 -1.173 -0.089 1.00 0.00 H new ATOM 481 N HIS A 30 -14.524 -3.833 1.902 1.00 0.00 N ATOM 482 CA HIS A 30 -13.554 -4.819 2.358 1.00 0.00 C ATOM 483 C HIS A 30 -12.395 -4.115 3.067 1.00 0.00 C ATOM 484 O HIS A 30 -11.233 -4.310 2.719 1.00 0.00 O ATOM 485 CB HIS A 30 -13.101 -5.657 1.150 1.00 0.00 C ATOM 486 CG HIS A 30 -14.257 -6.016 0.251 1.00 0.00 C ATOM 487 ND1 HIS A 30 -15.368 -6.711 0.708 1.00 0.00 N ATOM 488 CD2 HIS A 30 -14.578 -5.620 -1.025 1.00 0.00 C ATOM 489 CE1 HIS A 30 -16.302 -6.645 -0.255 1.00 0.00 C ATOM 490 NE2 HIS A 30 -15.898 -5.949 -1.320 1.00 0.00 N ATOM 0 H HIS A 30 -14.406 -3.582 0.920 1.00 0.00 H new ATOM 0 HA HIS A 30 -13.997 -5.498 3.086 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -12.357 -5.100 0.580 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -12.617 -6.568 1.501 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -13.901 -5.123 -1.704 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -17.276 -7.106 -0.176 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -16.433 -5.713 -2.156 1.00 0.00 H new ATOM 498 N ARG A 31 -12.720 -3.307 4.082 1.00 0.00 N ATOM 499 CA ARG A 31 -11.750 -2.530 4.827 1.00 0.00 C ATOM 500 C ARG A 31 -10.602 -3.371 5.373 1.00 0.00 C ATOM 501 O ARG A 31 -9.435 -2.999 5.233 1.00 0.00 O ATOM 502 CB ARG A 31 -12.479 -1.802 5.967 1.00 0.00 C ATOM 503 CG ARG A 31 -12.594 -0.309 5.656 1.00 0.00 C ATOM 504 CD ARG A 31 -11.416 0.478 6.257 1.00 0.00 C ATOM 505 NE ARG A 31 -10.140 -0.186 5.956 1.00 0.00 N ATOM 506 CZ ARG A 31 -8.898 0.263 6.144 1.00 0.00 C ATOM 507 NH1 ARG A 31 -8.666 1.490 6.619 1.00 0.00 N ATOM 508 NH2 ARG A 31 -7.898 -0.570 5.840 1.00 0.00 N ATOM 0 H ARG A 31 -13.679 -3.180 4.406 1.00 0.00 H new ATOM 0 HA ARG A 31 -11.294 -1.814 4.143 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -13.472 -2.229 6.104 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -11.939 -1.945 6.903 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -12.620 -0.161 4.576 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -13.533 0.077 6.054 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -11.407 1.492 5.857 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.542 0.563 7.336 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.214 -1.118 5.547 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.447 2.105 6.846 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.708 1.812 6.755 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.102 -1.503 5.482 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.930 -0.273 5.966 1.00 0.00 H new ATOM 522 N GLU A 32 -10.932 -4.494 6.004 1.00 0.00 N ATOM 523 CA GLU A 32 -9.971 -5.392 6.621 1.00 0.00 C ATOM 524 C GLU A 32 -9.283 -6.277 5.576 1.00 0.00 C ATOM 525 O GLU A 32 -9.122 -7.478 5.782 1.00 0.00 O ATOM 526 CB GLU A 32 -10.711 -6.221 7.675 1.00 0.00 C ATOM 527 CG GLU A 32 -11.331 -5.310 8.740 1.00 0.00 C ATOM 528 CD GLU A 32 -11.943 -6.124 9.875 1.00 0.00 C ATOM 529 OE1 GLU A 32 -13.118 -6.520 9.717 1.00 0.00 O ATOM 530 OE2 GLU A 32 -11.223 -6.341 10.872 1.00 0.00 O ATOM 0 H GLU A 32 -11.897 -4.809 6.101 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.176 -4.820 7.099 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -11.491 -6.814 7.197 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -10.021 -6.921 8.145 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -10.568 -4.641 9.139 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -12.098 -4.683 8.284 1.00 0.00 H new ATOM 537 N TYR A 33 -8.888 -5.686 4.449 1.00 0.00 N ATOM 538 CA TYR A 33 -8.195 -6.360 3.368 1.00 0.00 C ATOM 539 C TYR A 33 -7.504 -5.293 2.523 1.00 0.00 C ATOM 540 O TYR A 33 -8.032 -4.191 2.383 1.00 0.00 O ATOM 541 CB TYR A 33 -9.183 -7.189 2.535 1.00 0.00 C ATOM 542 CG TYR A 33 -8.493 -8.271 1.732 1.00 0.00 C ATOM 543 CD1 TYR A 33 -8.001 -9.408 2.398 1.00 0.00 C ATOM 544 CD2 TYR A 33 -8.240 -8.100 0.359 1.00 0.00 C ATOM 545 CE1 TYR A 33 -7.201 -10.335 1.712 1.00 0.00 C ATOM 546 CE2 TYR A 33 -7.470 -9.049 -0.335 1.00 0.00 C ATOM 547 CZ TYR A 33 -6.905 -10.137 0.353 1.00 0.00 C ATOM 548 OH TYR A 33 -5.939 -10.892 -0.239 1.00 0.00 O ATOM 0 H TYR A 33 -9.049 -4.696 4.264 1.00 0.00 H new ATOM 0 HA TYR A 33 -7.451 -7.054 3.758 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -9.919 -7.645 3.197 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -9.727 -6.529 1.859 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -8.239 -9.568 3.439 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -8.637 -7.241 -0.161 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -6.813 -11.200 2.229 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -7.312 -8.942 -1.398 1.00 0.00 H new ATOM 0 HH TYR A 33 -5.254 -11.124 0.422 1.00 0.00 H new ATOM 558 N ILE A 34 -6.321 -5.594 1.985 1.00 0.00 N ATOM 559 CA ILE A 34 -5.563 -4.673 1.157 1.00 0.00 C ATOM 560 C ILE A 34 -5.606 -5.198 -0.277 1.00 0.00 C ATOM 561 O ILE A 34 -5.180 -6.321 -0.549 1.00 0.00 O ATOM 562 CB ILE A 34 -4.116 -4.561 1.659 1.00 0.00 C ATOM 563 CG1 ILE A 34 -4.008 -4.292 3.173 1.00 0.00 C ATOM 564 CG2 ILE A 34 -3.405 -3.463 0.871 1.00 0.00 C ATOM 565 CD1 ILE A 34 -4.739 -3.037 3.665 1.00 0.00 C ATOM 0 H ILE A 34 -5.863 -6.496 2.117 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.996 -3.674 1.203 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.638 -5.527 1.495 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.401 -5.156 3.709 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.954 -4.206 3.437 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.376 -3.374 1.219 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.409 -3.715 -0.189 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.922 -2.515 1.020 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.603 -2.936 4.742 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.332 -2.159 3.164 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.802 -3.123 3.440 1.00 0.00 H new ATOM 577 N SER A 35 -6.124 -4.379 -1.190 1.00 0.00 N ATOM 578 CA SER A 35 -6.233 -4.697 -2.599 1.00 0.00 C ATOM 579 C SER A 35 -4.895 -4.481 -3.310 1.00 0.00 C ATOM 580 O SER A 35 -4.572 -5.237 -4.219 1.00 0.00 O ATOM 581 CB SER A 35 -7.338 -3.834 -3.225 1.00 0.00 C ATOM 582 OG SER A 35 -7.526 -2.619 -2.520 1.00 0.00 O ATOM 0 H SER A 35 -6.487 -3.454 -0.957 1.00 0.00 H new ATOM 0 HA SER A 35 -6.495 -5.749 -2.714 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.084 -3.616 -4.262 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.273 -4.395 -3.237 1.00 0.00 H new ATOM 0 HG SER A 35 -6.654 -2.230 -2.299 1.00 0.00 H new ATOM 588 N GLU A 36 -4.126 -3.453 -2.934 1.00 0.00 N ATOM 589 CA GLU A 36 -2.845 -3.152 -3.572 1.00 0.00 C ATOM 590 C GLU A 36 -1.987 -2.353 -2.591 1.00 0.00 C ATOM 591 O GLU A 36 -2.499 -1.889 -1.580 1.00 0.00 O ATOM 592 CB GLU A 36 -3.124 -2.379 -4.876 1.00 0.00 C ATOM 593 CG GLU A 36 -1.877 -2.018 -5.695 1.00 0.00 C ATOM 594 CD GLU A 36 -2.262 -1.437 -7.052 1.00 0.00 C ATOM 595 OE1 GLU A 36 -2.814 -0.315 -7.050 1.00 0.00 O ATOM 596 OE2 GLU A 36 -2.005 -2.125 -8.062 1.00 0.00 O ATOM 0 H GLU A 36 -4.375 -2.810 -2.182 1.00 0.00 H new ATOM 0 HA GLU A 36 -2.296 -4.058 -3.829 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -3.789 -2.976 -5.499 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -3.657 -1.461 -4.629 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.273 -1.296 -5.145 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -1.262 -2.906 -5.837 1.00 0.00 H new ATOM 603 N ARG A 37 -0.688 -2.204 -2.848 1.00 0.00 N ATOM 604 CA ARG A 37 0.223 -1.403 -2.041 1.00 0.00 C ATOM 605 C ARG A 37 1.178 -0.695 -2.987 1.00 0.00 C ATOM 606 O ARG A 37 1.348 -1.145 -4.120 1.00 0.00 O ATOM 607 CB ARG A 37 1.007 -2.279 -1.052 1.00 0.00 C ATOM 608 CG ARG A 37 0.366 -2.283 0.332 1.00 0.00 C ATOM 609 CD ARG A 37 0.741 -3.481 1.201 1.00 0.00 C ATOM 610 NE ARG A 37 -0.083 -3.542 2.411 1.00 0.00 N ATOM 611 CZ ARG A 37 0.181 -4.372 3.426 1.00 0.00 C ATOM 612 NH1 ARG A 37 1.038 -5.382 3.256 1.00 0.00 N ATOM 613 NH2 ARG A 37 -0.380 -4.163 4.619 1.00 0.00 N ATOM 0 H ARG A 37 -0.232 -2.649 -3.644 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.344 -0.681 -1.453 1.00 0.00 H new ATOM 0 HB2 ARG A 37 1.058 -3.299 -1.432 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.032 -1.915 -0.977 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.651 -1.369 0.853 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -0.718 -2.259 0.217 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.618 -4.400 0.629 1.00 0.00 H new ATOM 0 HD3 ARG A 37 1.793 -3.416 1.478 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.892 -2.925 2.482 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.491 -5.520 2.352 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.240 -6.015 4.030 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -1.009 -3.371 4.755 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -0.180 -4.795 5.394 1.00 0.00 H new ATOM 627 N GLY A 38 1.780 0.407 -2.536 1.00 0.00 N ATOM 628 CA GLY A 38 2.721 1.114 -3.388 1.00 0.00 C ATOM 629 C GLY A 38 3.524 2.193 -2.669 1.00 0.00 C ATOM 630 O GLY A 38 3.552 2.257 -1.440 1.00 0.00 O ATOM 0 H GLY A 38 1.635 0.815 -1.613 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.412 0.393 -3.825 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.175 1.572 -4.213 1.00 0.00 H new ATOM 634 N CYS A 39 4.167 3.038 -3.479 1.00 0.00 N ATOM 635 CA CYS A 39 5.106 4.085 -3.094 1.00 0.00 C ATOM 636 C CYS A 39 4.474 5.471 -2.914 1.00 0.00 C ATOM 637 O CYS A 39 3.507 5.807 -3.590 1.00 0.00 O ATOM 638 CB CYS A 39 6.169 4.142 -4.193 1.00 0.00 C ATOM 639 SG CYS A 39 7.331 5.514 -4.082 1.00 0.00 S ATOM 0 H CYS A 39 4.033 3.003 -4.490 1.00 0.00 H new ATOM 0 HA CYS A 39 5.515 3.833 -2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.733 3.209 -4.177 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.665 4.193 -5.158 1.00 0.00 H new ATOM 644 N GLY A 40 5.052 6.257 -1.997 1.00 0.00 N ATOM 645 CA GLY A 40 4.735 7.627 -1.615 1.00 0.00 C ATOM 646 C GLY A 40 3.292 8.103 -1.804 1.00 0.00 C ATOM 647 O GLY A 40 2.923 8.683 -2.821 1.00 0.00 O ATOM 0 H GLY A 40 5.837 5.904 -1.449 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.994 7.750 -0.563 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.385 8.293 -2.183 1.00 0.00 H new ATOM 651 N CYS A 41 2.521 7.891 -0.736 1.00 0.00 N ATOM 652 CA CYS A 41 1.141 8.260 -0.455 1.00 0.00 C ATOM 653 C CYS A 41 0.372 9.081 -1.510 1.00 0.00 C ATOM 654 O CYS A 41 0.302 10.305 -1.401 1.00 0.00 O ATOM 655 CB CYS A 41 1.204 9.045 0.854 1.00 0.00 C ATOM 656 SG CYS A 41 -0.411 9.436 1.553 1.00 0.00 S ATOM 0 H CYS A 41 2.911 7.385 0.060 1.00 0.00 H new ATOM 0 HA CYS A 41 0.568 7.333 -0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.775 8.470 1.583 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.749 9.973 0.683 1.00 0.00 H new ATOM 661 N PRO A 42 -0.251 8.425 -2.503 1.00 0.00 N ATOM 662 CA PRO A 42 -1.128 9.046 -3.476 1.00 0.00 C ATOM 663 C PRO A 42 -2.588 8.784 -3.089 1.00 0.00 C ATOM 664 O PRO A 42 -2.881 8.062 -2.134 1.00 0.00 O ATOM 665 CB PRO A 42 -0.810 8.340 -4.790 1.00 0.00 C ATOM 666 CG PRO A 42 -0.563 6.904 -4.322 1.00 0.00 C ATOM 667 CD PRO A 42 0.001 7.055 -2.903 1.00 0.00 C ATOM 0 HA PRO A 42 -0.987 10.125 -3.539 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -1.636 8.403 -5.498 1.00 0.00 H new ATOM 0 HB3 PRO A 42 0.065 8.766 -5.282 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.485 6.322 -4.323 1.00 0.00 H new ATOM 0 HG3 PRO A 42 0.140 6.389 -4.976 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -0.480 6.356 -2.218 1.00 0.00 H new ATOM 0 HD3 PRO A 42 1.069 6.836 -2.885 1.00 0.00 H new ATOM 675 N THR A 43 -3.508 9.349 -3.865 1.00 0.00 N ATOM 676 CA THR A 43 -4.943 9.157 -3.715 1.00 0.00 C ATOM 677 C THR A 43 -5.408 7.946 -4.526 1.00 0.00 C ATOM 678 O THR A 43 -4.641 7.358 -5.287 1.00 0.00 O ATOM 679 CB THR A 43 -5.654 10.432 -4.196 1.00 0.00 C ATOM 680 OG1 THR A 43 -4.892 11.057 -5.216 1.00 0.00 O ATOM 681 CG2 THR A 43 -5.815 11.390 -3.021 1.00 0.00 C ATOM 0 H THR A 43 -3.267 9.970 -4.637 1.00 0.00 H new ATOM 0 HA THR A 43 -5.186 8.969 -2.669 1.00 0.00 H new ATOM 0 HB THR A 43 -6.634 10.170 -4.595 1.00 0.00 H new ATOM 0 HG1 THR A 43 -5.353 11.868 -5.518 1.00 0.00 H new ATOM 0 HG21 THR A 43 -6.319 12.296 -3.357 1.00 0.00 H new ATOM 0 HG22 THR A 43 -6.408 10.913 -2.241 1.00 0.00 H new ATOM 0 HG23 THR A 43 -4.833 11.647 -2.624 1.00 0.00 H new ATOM 689 N ALA A 44 -6.688 7.600 -4.377 1.00 0.00 N ATOM 690 CA ALA A 44 -7.342 6.527 -5.112 1.00 0.00 C ATOM 691 C ALA A 44 -8.830 6.866 -5.207 1.00 0.00 C ATOM 692 O ALA A 44 -9.336 7.640 -4.391 1.00 0.00 O ATOM 693 CB ALA A 44 -7.094 5.182 -4.428 1.00 0.00 C ATOM 0 H ALA A 44 -7.311 8.074 -3.723 1.00 0.00 H new ATOM 0 HA ALA A 44 -6.933 6.437 -6.118 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -7.590 4.391 -4.990 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.023 4.984 -4.391 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -7.492 5.211 -3.414 1.00 0.00 H new ATOM 699 N MET A 45 -9.508 6.327 -6.223 1.00 0.00 N ATOM 700 CA MET A 45 -10.903 6.602 -6.517 1.00 0.00 C ATOM 701 C MET A 45 -11.831 5.552 -5.901 1.00 0.00 C ATOM 702 O MET A 45 -11.445 4.406 -5.678 1.00 0.00 O ATOM 703 CB MET A 45 -11.075 6.626 -8.040 1.00 0.00 C ATOM 704 CG MET A 45 -10.329 7.805 -8.680 1.00 0.00 C ATOM 705 SD MET A 45 -10.402 7.886 -10.490 1.00 0.00 S ATOM 706 CE MET A 45 -12.175 8.123 -10.746 1.00 0.00 C ATOM 0 H MET A 45 -9.084 5.670 -6.878 1.00 0.00 H new ATOM 0 HA MET A 45 -11.174 7.564 -6.082 1.00 0.00 H new ATOM 0 HB2 MET A 45 -10.707 5.691 -8.462 1.00 0.00 H new ATOM 0 HB3 MET A 45 -12.135 6.691 -8.285 1.00 0.00 H new ATOM 0 HG2 MET A 45 -10.736 8.732 -8.276 1.00 0.00 H new ATOM 0 HG3 MET A 45 -9.283 7.757 -8.378 1.00 0.00 H new ATOM 0 HE1 MET A 45 -12.364 8.351 -11.795 1.00 0.00 H new ATOM 0 HE2 MET A 45 -12.707 7.212 -10.471 1.00 0.00 H new ATOM 0 HE3 MET A 45 -12.525 8.949 -10.127 1.00 0.00 H new ATOM 716 N TRP A 46 -13.079 5.958 -5.657 1.00 0.00 N ATOM 717 CA TRP A 46 -14.121 5.106 -5.107 1.00 0.00 C ATOM 718 C TRP A 46 -14.228 3.810 -5.930 1.00 0.00 C ATOM 719 O TRP A 46 -14.164 3.882 -7.157 1.00 0.00 O ATOM 720 CB TRP A 46 -15.450 5.874 -5.166 1.00 0.00 C ATOM 721 CG TRP A 46 -16.581 5.333 -4.355 1.00 0.00 C ATOM 722 CD1 TRP A 46 -16.648 5.236 -3.009 1.00 0.00 C ATOM 723 CD2 TRP A 46 -17.860 4.869 -4.846 1.00 0.00 C ATOM 724 NE1 TRP A 46 -17.852 4.663 -2.642 1.00 0.00 N ATOM 725 CE2 TRP A 46 -18.646 4.423 -3.747 1.00 0.00 C ATOM 726 CE3 TRP A 46 -18.434 4.815 -6.125 1.00 0.00 C ATOM 727 CZ2 TRP A 46 -19.937 3.901 -3.921 1.00 0.00 C ATOM 728 CZ3 TRP A 46 -19.725 4.290 -6.318 1.00 0.00 C ATOM 729 CH2 TRP A 46 -20.473 3.825 -5.219 1.00 0.00 C ATOM 0 H TRP A 46 -13.394 6.910 -5.842 1.00 0.00 H new ATOM 0 HA TRP A 46 -13.885 4.842 -4.076 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -15.264 6.899 -4.846 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -15.770 5.918 -6.207 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -15.878 5.557 -2.323 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -18.119 4.446 -1.682 1.00 0.00 H new ATOM 0 HE3 TRP A 46 -17.877 5.182 -6.974 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 -20.510 3.563 -3.071 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 -20.144 4.243 -7.312 1.00 0.00 H new ATOM 0 HH2 TRP A 46 -21.458 3.410 -5.373 1.00 0.00 H new ATOM 740 N PRO A 47 -14.407 2.630 -5.313 1.00 0.00 N ATOM 741 CA PRO A 47 -14.557 2.382 -3.884 1.00 0.00 C ATOM 742 C PRO A 47 -13.220 2.177 -3.158 1.00 0.00 C ATOM 743 O PRO A 47 -13.228 1.868 -1.962 1.00 0.00 O ATOM 744 CB PRO A 47 -15.412 1.116 -3.819 1.00 0.00 C ATOM 745 CG PRO A 47 -14.901 0.316 -5.018 1.00 0.00 C ATOM 746 CD PRO A 47 -14.655 1.407 -6.061 1.00 0.00 C ATOM 0 HA PRO A 47 -15.006 3.239 -3.381 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -15.271 0.578 -2.881 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -16.476 1.339 -3.902 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -13.989 -0.233 -4.781 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -15.633 -0.415 -5.360 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -13.803 1.157 -6.693 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -15.517 1.520 -6.718 1.00 0.00 H new ATOM 754 N TYR A 48 -12.082 2.368 -3.835 1.00 0.00 N ATOM 755 CA TYR A 48 -10.770 2.170 -3.237 1.00 0.00 C ATOM 756 C TYR A 48 -10.344 3.389 -2.449 1.00 0.00 C ATOM 757 O TYR A 48 -10.776 4.507 -2.734 1.00 0.00 O ATOM 758 CB TYR A 48 -9.691 1.971 -4.307 1.00 0.00 C ATOM 759 CG TYR A 48 -9.882 0.726 -5.146 1.00 0.00 C ATOM 760 CD1 TYR A 48 -10.690 0.778 -6.296 1.00 0.00 C ATOM 761 CD2 TYR A 48 -9.289 -0.490 -4.760 1.00 0.00 C ATOM 762 CE1 TYR A 48 -10.916 -0.385 -7.051 1.00 0.00 C ATOM 763 CE2 TYR A 48 -9.503 -1.649 -5.527 1.00 0.00 C ATOM 764 CZ TYR A 48 -10.322 -1.597 -6.667 1.00 0.00 C ATOM 765 OH TYR A 48 -10.555 -2.723 -7.398 1.00 0.00 O ATOM 0 H TYR A 48 -12.052 2.664 -4.811 1.00 0.00 H new ATOM 0 HA TYR A 48 -10.861 1.290 -2.600 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -9.679 2.841 -4.963 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -8.716 1.924 -3.822 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -11.137 1.713 -6.599 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -8.670 -0.533 -3.876 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -11.547 -0.346 -7.927 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -9.037 -2.580 -5.239 1.00 0.00 H new ATOM 0 HH TYR A 48 -10.070 -3.477 -7.001 1.00 0.00 H new ATOM 775 N GLN A 49 -9.462 3.183 -1.476 1.00 0.00 N ATOM 776 CA GLN A 49 -8.817 4.284 -0.804 1.00 0.00 C ATOM 777 C GLN A 49 -7.507 3.782 -0.221 1.00 0.00 C ATOM 778 O GLN A 49 -7.356 2.619 0.147 1.00 0.00 O ATOM 779 CB GLN A 49 -9.724 4.945 0.241 1.00 0.00 C ATOM 780 CG GLN A 49 -9.372 6.421 0.512 1.00 0.00 C ATOM 781 CD GLN A 49 -9.376 7.349 -0.710 1.00 0.00 C ATOM 782 OE1 GLN A 49 -8.729 8.389 -0.694 1.00 0.00 O ATOM 783 NE2 GLN A 49 -10.063 6.994 -1.792 1.00 0.00 N ATOM 0 H GLN A 49 -9.184 2.260 -1.142 1.00 0.00 H new ATOM 0 HA GLN A 49 -8.606 5.077 -1.521 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -10.759 4.882 -0.095 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -9.657 4.386 1.174 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -10.078 6.814 1.244 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -8.384 6.460 0.970 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -10.598 6.126 -1.794 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -10.055 7.590 -2.620 1.00 0.00 H new ATOM 792 N THR A 50 -6.547 4.689 -0.234 1.00 0.00 N ATOM 793 CA THR A 50 -5.189 4.530 0.231 1.00 0.00 C ATOM 794 C THR A 50 -5.019 5.066 1.650 1.00 0.00 C ATOM 795 O THR A 50 -5.458 6.174 1.953 1.00 0.00 O ATOM 796 CB THR A 50 -4.278 5.304 -0.737 1.00 0.00 C ATOM 797 OG1 THR A 50 -4.942 6.462 -1.211 1.00 0.00 O ATOM 798 CG2 THR A 50 -3.931 4.437 -1.943 1.00 0.00 C ATOM 0 H THR A 50 -6.714 5.627 -0.599 1.00 0.00 H new ATOM 0 HA THR A 50 -4.929 3.472 0.255 1.00 0.00 H new ATOM 0 HB THR A 50 -3.372 5.580 -0.198 1.00 0.00 H new ATOM 0 HG1 THR A 50 -4.283 7.097 -1.561 1.00 0.00 H new ATOM 0 HG21 THR A 50 -3.286 4.997 -2.620 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.413 3.538 -1.608 1.00 0.00 H new ATOM 0 HG23 THR A 50 -4.846 4.155 -2.464 1.00 0.00 H new ATOM 806 N GLU A 51 -4.390 4.271 2.520 1.00 0.00 N ATOM 807 CA GLU A 51 -3.942 4.719 3.837 1.00 0.00 C ATOM 808 C GLU A 51 -2.419 4.624 3.753 1.00 0.00 C ATOM 809 O GLU A 51 -1.891 3.718 3.101 1.00 0.00 O ATOM 810 CB GLU A 51 -4.592 3.963 5.001 1.00 0.00 C ATOM 811 CG GLU A 51 -4.355 2.461 4.914 1.00 0.00 C ATOM 812 CD GLU A 51 -5.262 1.641 5.827 1.00 0.00 C ATOM 813 OE1 GLU A 51 -5.952 2.251 6.673 1.00 0.00 O ATOM 814 OE2 GLU A 51 -5.261 0.403 5.655 1.00 0.00 O ATOM 0 H GLU A 51 -4.177 3.292 2.327 1.00 0.00 H new ATOM 0 HA GLU A 51 -4.256 5.737 4.069 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -4.193 4.338 5.944 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -5.664 4.160 5.007 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -4.504 2.138 3.884 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -3.316 2.251 5.166 1.00 0.00 H new ATOM 821 N CYS A 52 -1.720 5.594 4.343 1.00 0.00 N ATOM 822 CA CYS A 52 -0.298 5.793 4.136 1.00 0.00 C ATOM 823 C CYS A 52 0.549 5.550 5.378 1.00 0.00 C ATOM 824 O CYS A 52 0.036 5.523 6.494 1.00 0.00 O ATOM 825 CB CYS A 52 -0.140 7.226 3.641 1.00 0.00 C ATOM 826 SG CYS A 52 -1.060 7.551 2.114 1.00 0.00 S ATOM 0 H CYS A 52 -2.137 6.268 4.985 1.00 0.00 H new ATOM 0 HA CYS A 52 0.066 5.061 3.415 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -0.480 7.912 4.417 1.00 0.00 H new ATOM 0 HB3 CYS A 52 0.917 7.432 3.473 1.00 0.00 H new ATOM 831 N CYS A 53 1.858 5.376 5.166 1.00 0.00 N ATOM 832 CA CYS A 53 2.853 5.177 6.214 1.00 0.00 C ATOM 833 C CYS A 53 4.221 5.579 5.671 1.00 0.00 C ATOM 834 O CYS A 53 4.361 5.831 4.475 1.00 0.00 O ATOM 835 CB CYS A 53 2.864 3.719 6.699 1.00 0.00 C ATOM 836 SG CYS A 53 3.341 2.468 5.478 1.00 0.00 S ATOM 0 H CYS A 53 2.262 5.370 4.229 1.00 0.00 H new ATOM 0 HA CYS A 53 2.602 5.799 7.073 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.545 3.646 7.547 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.868 3.474 7.068 1.00 0.00 H new ATOM 841 N LYS A 54 5.220 5.664 6.553 1.00 0.00 N ATOM 842 CA LYS A 54 6.595 5.981 6.242 1.00 0.00 C ATOM 843 C LYS A 54 7.476 4.913 6.884 1.00 0.00 C ATOM 844 O LYS A 54 7.164 4.453 7.982 1.00 0.00 O ATOM 845 CB LYS A 54 6.933 7.377 6.777 1.00 0.00 C ATOM 846 CG LYS A 54 6.372 7.672 8.177 1.00 0.00 C ATOM 847 CD LYS A 54 6.905 9.021 8.681 1.00 0.00 C ATOM 848 CE LYS A 54 6.432 9.324 10.109 1.00 0.00 C ATOM 849 NZ LYS A 54 4.967 9.464 10.191 1.00 0.00 N ATOM 0 H LYS A 54 5.073 5.504 7.550 1.00 0.00 H new ATOM 0 HA LYS A 54 6.763 5.990 5.165 1.00 0.00 H new ATOM 0 HB2 LYS A 54 8.017 7.491 6.801 1.00 0.00 H new ATOM 0 HB3 LYS A 54 6.550 8.123 6.080 1.00 0.00 H new ATOM 0 HG2 LYS A 54 5.283 7.691 8.145 1.00 0.00 H new ATOM 0 HG3 LYS A 54 6.657 6.878 8.867 1.00 0.00 H new ATOM 0 HD2 LYS A 54 7.995 9.015 8.653 1.00 0.00 H new ATOM 0 HD3 LYS A 54 6.574 9.815 8.012 1.00 0.00 H new ATOM 0 HE2 LYS A 54 6.757 8.525 10.775 1.00 0.00 H new ATOM 0 HE3 LYS A 54 6.903 10.242 10.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 4.700 9.768 11.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.647 10.174 9.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 4.519 8.550 9.980 1.00 0.00 H new ATOM 863 N GLY A 55 8.557 4.524 6.203 1.00 0.00 N ATOM 864 CA GLY A 55 9.499 3.518 6.680 1.00 0.00 C ATOM 865 C GLY A 55 9.632 2.368 5.686 1.00 0.00 C ATOM 866 O GLY A 55 8.726 2.101 4.894 1.00 0.00 O ATOM 0 H GLY A 55 8.803 4.908 5.290 1.00 0.00 H new ATOM 0 HA2 GLY A 55 10.474 3.977 6.841 1.00 0.00 H new ATOM 0 HA3 GLY A 55 9.166 3.132 7.643 1.00 0.00 H new ATOM 870 N ASP A 56 10.787 1.698 5.714 1.00 0.00 N ATOM 871 CA ASP A 56 11.093 0.579 4.843 1.00 0.00 C ATOM 872 C ASP A 56 10.034 -0.498 5.041 1.00 0.00 C ATOM 873 O ASP A 56 9.851 -0.994 6.149 1.00 0.00 O ATOM 874 CB ASP A 56 12.507 0.060 5.128 1.00 0.00 C ATOM 875 CG ASP A 56 12.730 -0.300 6.592 1.00 0.00 C ATOM 876 OD1 ASP A 56 12.678 0.647 7.410 1.00 0.00 O ATOM 877 OD2 ASP A 56 12.965 -1.498 6.858 1.00 0.00 O ATOM 0 H ASP A 56 11.544 1.929 6.357 1.00 0.00 H new ATOM 0 HA ASP A 56 11.074 0.891 3.799 1.00 0.00 H new ATOM 0 HB2 ASP A 56 12.696 -0.819 4.512 1.00 0.00 H new ATOM 0 HB3 ASP A 56 13.232 0.818 4.832 1.00 0.00 H new ATOM 882 N ARG A 57 9.317 -0.815 3.959 1.00 0.00 N ATOM 883 CA ARG A 57 8.212 -1.764 3.923 1.00 0.00 C ATOM 884 C ARG A 57 7.256 -1.542 5.107 1.00 0.00 C ATOM 885 O ARG A 57 6.723 -2.500 5.662 1.00 0.00 O ATOM 886 CB ARG A 57 8.757 -3.198 3.791 1.00 0.00 C ATOM 887 CG ARG A 57 9.623 -3.710 4.951 1.00 0.00 C ATOM 888 CD ARG A 57 9.919 -5.206 4.796 1.00 0.00 C ATOM 889 NE ARG A 57 8.698 -6.018 4.904 1.00 0.00 N ATOM 890 CZ ARG A 57 8.652 -7.348 4.741 1.00 0.00 C ATOM 891 NH1 ARG A 57 9.776 -8.031 4.501 1.00 0.00 N ATOM 892 NH2 ARG A 57 7.486 -7.997 4.816 1.00 0.00 N ATOM 0 H ARG A 57 9.503 -0.397 3.048 1.00 0.00 H new ATOM 0 HA ARG A 57 7.599 -1.595 3.038 1.00 0.00 H new ATOM 0 HB2 ARG A 57 7.911 -3.875 3.672 1.00 0.00 H new ATOM 0 HB3 ARG A 57 9.344 -3.257 2.875 1.00 0.00 H new ATOM 0 HG2 ARG A 57 10.559 -3.152 4.985 1.00 0.00 H new ATOM 0 HG3 ARG A 57 9.112 -3.533 5.897 1.00 0.00 H new ATOM 0 HD2 ARG A 57 10.390 -5.385 3.830 1.00 0.00 H new ATOM 0 HD3 ARG A 57 10.631 -5.517 5.560 1.00 0.00 H new ATOM 0 HE ARG A 57 7.825 -5.536 5.118 1.00 0.00 H new ATOM 0 HH11 ARG A 57 10.668 -7.540 4.442 1.00 0.00 H new ATOM 0 HH12 ARG A 57 9.741 -9.043 4.377 1.00 0.00 H new ATOM 0 HH21 ARG A 57 6.626 -7.480 4.998 1.00 0.00 H new ATOM 0 HH22 ARG A 57 7.457 -9.009 4.691 1.00 0.00 H new ATOM 906 N CYS A 58 7.008 -0.272 5.471 1.00 0.00 N ATOM 907 CA CYS A 58 6.113 0.088 6.568 1.00 0.00 C ATOM 908 C CYS A 58 4.707 -0.462 6.349 1.00 0.00 C ATOM 909 O CYS A 58 4.004 -0.766 7.311 1.00 0.00 O ATOM 910 CB CYS A 58 6.062 1.609 6.733 1.00 0.00 C ATOM 911 SG CYS A 58 5.417 2.557 5.330 1.00 0.00 S ATOM 0 H CYS A 58 7.428 0.533 5.006 1.00 0.00 H new ATOM 0 HA CYS A 58 6.509 -0.360 7.479 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.452 1.836 7.607 1.00 0.00 H new ATOM 0 HB3 CYS A 58 7.071 1.962 6.948 1.00 0.00 H new ATOM 916 N ASN A 59 4.289 -0.598 5.091 1.00 0.00 N ATOM 917 CA ASN A 59 3.008 -1.171 4.717 1.00 0.00 C ATOM 918 C ASN A 59 3.143 -2.693 4.811 1.00 0.00 C ATOM 919 O ASN A 59 3.100 -3.383 3.800 1.00 0.00 O ATOM 920 CB ASN A 59 2.576 -0.672 3.322 1.00 0.00 C ATOM 921 CG ASN A 59 3.646 -0.671 2.231 1.00 0.00 C ATOM 922 OD1 ASN A 59 4.795 -1.066 2.424 1.00 0.00 O ATOM 923 ND2 ASN A 59 3.301 -0.158 1.056 1.00 0.00 N ATOM 0 H ASN A 59 4.848 -0.305 4.290 1.00 0.00 H new ATOM 0 HA ASN A 59 2.213 -0.853 5.391 1.00 0.00 H new ATOM 0 HB2 ASN A 59 1.745 -1.290 2.982 1.00 0.00 H new ATOM 0 HB3 ASN A 59 2.196 0.344 3.427 1.00 0.00 H new ATOM 0 HD21 ASN A 59 3.990 -0.090 0.307 1.00 0.00 H new ATOM 0 HD22 ASN A 59 2.347 0.168 0.902 1.00 0.00 H new ATOM 930 N LYS A 60 3.337 -3.170 6.045 1.00 0.00 N ATOM 931 CA LYS A 60 3.528 -4.565 6.427 1.00 0.00 C ATOM 932 C LYS A 60 2.294 -5.408 6.100 1.00 0.00 C ATOM 933 O LYS A 60 2.443 -6.414 5.365 1.00 0.00 O ATOM 934 CB LYS A 60 3.819 -4.643 7.933 1.00 0.00 C ATOM 935 CG LYS A 60 5.160 -4.016 8.344 1.00 0.00 C ATOM 936 CD LYS A 60 6.352 -4.890 7.934 1.00 0.00 C ATOM 937 CE LYS A 60 7.656 -4.306 8.487 1.00 0.00 C ATOM 938 NZ LYS A 60 8.806 -5.171 8.172 1.00 0.00 N ATOM 939 OXT LYS A 60 1.198 -5.043 6.576 1.00 0.00 O ATOM 0 H LYS A 60 3.366 -2.548 6.853 1.00 0.00 H new ATOM 0 HA LYS A 60 4.369 -4.963 5.859 1.00 0.00 H new ATOM 0 HB2 LYS A 60 3.015 -4.144 8.474 1.00 0.00 H new ATOM 0 HB3 LYS A 60 3.809 -5.689 8.241 1.00 0.00 H new ATOM 0 HG2 LYS A 60 5.256 -3.032 7.884 1.00 0.00 H new ATOM 0 HG3 LYS A 60 5.175 -3.866 9.424 1.00 0.00 H new ATOM 0 HD2 LYS A 60 6.213 -5.905 8.307 1.00 0.00 H new ATOM 0 HD3 LYS A 60 6.407 -4.955 6.847 1.00 0.00 H new ATOM 0 HE2 LYS A 60 7.819 -3.313 8.067 1.00 0.00 H new ATOM 0 HE3 LYS A 60 7.574 -4.186 9.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 9.163 -5.606 9.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 8.509 -5.916 7.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 9.559 -4.602 7.736 1.00 0.00 H new TER 953 LYS A 60