USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 482 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 NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 157:sc= 0.298 (180deg=0.158) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0521 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -1.81 X(o=-1.8,f=-1.5) USER MOD Single : A 17 SER OG : rot 160:sc= 0.147 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 168:sc= 0.675 (180deg=0.217) USER MOD Single : A 23 THR OG1 : rot 56:sc= 0.908 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.136 K(o=-0.14,f=-2.2!) USER MOD Single : A 35 LYS NZ :NH3+ -138:sc= 0 (180deg=-0.0902) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0.483 X(o=0.48,f=-0.0089) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -123:sc= -5.32! (180deg=-6.67!) USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 47 GLN : amide:sc= -0.0244 X(o=-0.024,f=-0.21) USER MOD Single : A 48 SER OG : rot 180:sc= -0.484 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 101:sc= 0.158 USER MOD Single : A 54 THR OG1 : rot -88:sc= -1.27! USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 59 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 61 LYS NZ :NH3+ -150:sc= -0.0126 (180deg=-0.36) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.210 12.477 -16.529 1.00 0.00 N ATOM 2 CA MET A 1 -5.348 12.899 -15.661 1.00 0.00 C ATOM 3 C MET A 1 -4.946 12.813 -14.180 1.00 0.00 C ATOM 4 O MET A 1 -4.139 11.982 -13.814 1.00 0.00 O ATOM 5 CB MET A 1 -6.471 11.906 -15.970 1.00 0.00 C ATOM 6 CG MET A 1 -7.408 12.505 -17.022 1.00 0.00 C ATOM 7 SD MET A 1 -6.783 12.120 -18.676 1.00 0.00 S ATOM 8 CE MET A 1 -8.388 11.856 -19.468 1.00 0.00 C ATOM 0 H1 MET A 1 -4.574 12.164 -17.452 1.00 0.00 H new ATOM 0 H2 MET A 1 -3.562 13.279 -16.666 1.00 0.00 H new ATOM 0 H3 MET A 1 -3.699 11.693 -16.075 1.00 0.00 H new ATOM 0 HA MET A 1 -5.651 13.929 -15.849 1.00 0.00 H new ATOM 0 HB2 MET A 1 -6.051 10.968 -16.333 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.027 11.676 -15.061 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.414 12.104 -16.899 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.477 13.585 -16.890 1.00 0.00 H new ATOM 0 HE1 MET A 1 -8.238 11.601 -20.517 1.00 0.00 H new ATOM 0 HE2 MET A 1 -8.911 11.041 -18.968 1.00 0.00 H new ATOM 0 HE3 MET A 1 -8.983 12.766 -19.397 1.00 0.00 H new ATOM 20 N PRO A 2 -5.519 13.676 -13.368 1.00 0.00 N ATOM 21 CA PRO A 2 -5.194 13.670 -11.920 1.00 0.00 C ATOM 22 C PRO A 2 -5.832 12.452 -11.233 1.00 0.00 C ATOM 23 O PRO A 2 -6.844 12.573 -10.569 1.00 0.00 O ATOM 24 CB PRO A 2 -5.807 14.970 -11.406 1.00 0.00 C ATOM 25 CG PRO A 2 -6.904 15.290 -12.368 1.00 0.00 C ATOM 26 CD PRO A 2 -6.504 14.719 -13.703 1.00 0.00 C ATOM 0 HA PRO A 2 -4.124 13.605 -11.722 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.193 14.851 -10.394 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -5.066 15.769 -11.373 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.848 14.860 -12.033 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.052 16.368 -12.439 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.362 14.302 -14.231 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.072 15.483 -14.350 1.00 0.00 H new ATOM 34 N LYS A 3 -5.252 11.278 -11.386 1.00 0.00 N ATOM 35 CA LYS A 3 -5.834 10.062 -10.739 1.00 0.00 C ATOM 36 C LYS A 3 -4.705 9.149 -10.230 1.00 0.00 C ATOM 37 O LYS A 3 -3.778 8.845 -10.957 1.00 0.00 O ATOM 38 CB LYS A 3 -6.629 9.371 -11.848 1.00 0.00 C ATOM 39 CG LYS A 3 -8.053 9.932 -11.880 1.00 0.00 C ATOM 40 CD LYS A 3 -9.028 8.824 -12.287 1.00 0.00 C ATOM 41 CE LYS A 3 -10.461 9.265 -11.979 1.00 0.00 C ATOM 42 NZ LYS A 3 -11.266 8.793 -13.139 1.00 0.00 N ATOM 0 H LYS A 3 -4.404 11.115 -11.930 1.00 0.00 H new ATOM 0 HA LYS A 3 -6.460 10.303 -9.880 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.143 9.528 -12.811 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.654 8.295 -11.676 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.322 10.326 -10.900 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.113 10.761 -12.585 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.924 8.606 -13.350 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -8.796 7.905 -11.749 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.817 8.827 -11.047 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.526 10.347 -11.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.262 9.058 -13.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.908 9.232 -14.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.191 7.759 -13.216 1.00 0.00 H new ATOM 56 N PHE A 4 -4.770 8.710 -8.989 1.00 0.00 N ATOM 57 CA PHE A 4 -3.691 7.819 -8.450 1.00 0.00 C ATOM 58 C PHE A 4 -4.240 6.402 -8.221 1.00 0.00 C ATOM 59 O PHE A 4 -5.430 6.218 -8.068 1.00 0.00 O ATOM 60 CB PHE A 4 -3.270 8.456 -7.123 1.00 0.00 C ATOM 61 CG PHE A 4 -2.133 7.667 -6.518 1.00 0.00 C ATOM 62 CD1 PHE A 4 -0.931 7.519 -7.218 1.00 0.00 C ATOM 63 CD2 PHE A 4 -2.284 7.082 -5.255 1.00 0.00 C ATOM 64 CE1 PHE A 4 0.121 6.788 -6.657 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.232 6.350 -4.692 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.029 6.202 -5.394 1.00 0.00 C ATOM 0 H PHE A 4 -5.519 8.930 -8.333 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.851 7.727 -9.138 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.963 9.489 -7.286 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.115 8.480 -6.435 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.815 7.970 -8.193 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.212 7.196 -4.715 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.049 6.675 -7.198 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.348 5.900 -3.717 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.783 5.636 -4.961 1.00 0.00 H new ATOM 76 N TYR A 5 -3.385 5.398 -8.199 1.00 0.00 N ATOM 77 CA TYR A 5 -3.875 4.001 -7.985 1.00 0.00 C ATOM 78 C TYR A 5 -3.064 3.315 -6.870 1.00 0.00 C ATOM 79 O TYR A 5 -1.855 3.440 -6.814 1.00 0.00 O ATOM 80 CB TYR A 5 -3.654 3.300 -9.330 1.00 0.00 C ATOM 81 CG TYR A 5 -4.073 1.848 -9.235 1.00 0.00 C ATOM 82 CD1 TYR A 5 -5.418 1.494 -9.391 1.00 0.00 C ATOM 83 CD2 TYR A 5 -3.113 0.859 -8.991 1.00 0.00 C ATOM 84 CE1 TYR A 5 -5.803 0.152 -9.302 1.00 0.00 C ATOM 85 CE2 TYR A 5 -3.498 -0.484 -8.901 1.00 0.00 C ATOM 86 CZ TYR A 5 -4.843 -0.838 -9.057 1.00 0.00 C ATOM 87 OH TYR A 5 -5.224 -2.161 -8.970 1.00 0.00 O ATOM 0 H TYR A 5 -2.376 5.490 -8.320 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.919 3.968 -7.675 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.228 3.802 -10.109 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.604 3.366 -9.615 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -6.159 2.257 -9.580 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.075 1.132 -8.872 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.841 -0.121 -9.422 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.757 -1.247 -8.711 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.436 -2.718 -8.798 1.00 0.00 H new ATOM 97 N CYS A 6 -3.717 2.581 -5.989 1.00 0.00 N ATOM 98 CA CYS A 6 -2.970 1.885 -4.896 1.00 0.00 C ATOM 99 C CYS A 6 -3.096 0.362 -5.053 1.00 0.00 C ATOM 100 O CYS A 6 -4.068 -0.227 -4.616 1.00 0.00 O ATOM 101 CB CYS A 6 -3.627 2.339 -3.590 1.00 0.00 C ATOM 102 SG CYS A 6 -2.637 1.751 -2.192 1.00 0.00 S ATOM 0 H CYS A 6 -4.727 2.438 -5.984 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.907 2.126 -4.917 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.703 3.426 -3.566 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.642 1.947 -3.523 1.00 0.00 H new ATOM 107 N ASP A 7 -2.124 -0.289 -5.669 1.00 0.00 N ATOM 108 CA ASP A 7 -2.215 -1.790 -5.836 1.00 0.00 C ATOM 109 C ASP A 7 -2.446 -2.468 -4.471 1.00 0.00 C ATOM 110 O ASP A 7 -3.172 -3.441 -4.379 1.00 0.00 O ATOM 111 CB ASP A 7 -0.881 -2.255 -6.447 1.00 0.00 C ATOM 112 CG ASP A 7 0.281 -1.850 -5.537 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.565 -0.666 -5.462 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.866 -2.731 -4.929 1.00 0.00 O ATOM 0 H ASP A 7 -1.286 0.143 -6.057 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.052 -2.059 -6.481 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.890 -3.337 -6.580 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.751 -1.814 -7.435 1.00 0.00 H new ATOM 119 N TYR A 8 -1.851 -1.958 -3.407 1.00 0.00 N ATOM 120 CA TYR A 8 -2.074 -2.591 -2.055 1.00 0.00 C ATOM 121 C TYR A 8 -3.570 -2.547 -1.692 1.00 0.00 C ATOM 122 O TYR A 8 -4.077 -3.447 -1.050 1.00 0.00 O ATOM 123 CB TYR A 8 -1.265 -1.768 -1.041 1.00 0.00 C ATOM 124 CG TYR A 8 0.204 -1.854 -1.377 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.865 -0.747 -1.921 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.906 -3.041 -1.142 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.227 -0.827 -2.230 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.268 -3.122 -1.451 1.00 0.00 C ATOM 129 CZ TYR A 8 2.930 -2.015 -1.994 1.00 0.00 C ATOM 130 OH TYR A 8 4.273 -2.095 -2.299 1.00 0.00 O ATOM 0 H TYR A 8 -1.233 -1.147 -3.414 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.759 -3.634 -2.055 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.592 -0.728 -1.058 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.440 -2.141 -0.032 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.323 0.170 -2.102 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.396 -3.895 -0.722 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.736 0.027 -2.651 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.809 -4.039 -1.270 1.00 0.00 H new ATOM 0 HH TYR A 8 4.607 -2.988 -2.072 1.00 0.00 H new ATOM 140 N CYS A 9 -4.283 -1.511 -2.096 1.00 0.00 N ATOM 141 CA CYS A 9 -5.748 -1.433 -1.762 1.00 0.00 C ATOM 142 C CYS A 9 -6.634 -1.988 -2.903 1.00 0.00 C ATOM 143 O CYS A 9 -7.844 -1.976 -2.790 1.00 0.00 O ATOM 144 CB CYS A 9 -6.039 0.058 -1.544 1.00 0.00 C ATOM 145 SG CYS A 9 -5.438 0.557 0.085 1.00 0.00 S ATOM 0 H CYS A 9 -3.917 -0.727 -2.636 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.975 -2.036 -0.883 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.555 0.651 -2.320 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.110 0.246 -1.621 1.00 0.00 H new ATOM 150 N ASP A 10 -6.065 -2.472 -4.001 1.00 0.00 N ATOM 151 CA ASP A 10 -6.909 -3.013 -5.119 1.00 0.00 C ATOM 152 C ASP A 10 -7.993 -1.996 -5.528 1.00 0.00 C ATOM 153 O ASP A 10 -9.107 -2.371 -5.844 1.00 0.00 O ATOM 154 CB ASP A 10 -7.550 -4.286 -4.561 1.00 0.00 C ATOM 155 CG ASP A 10 -6.582 -5.459 -4.725 1.00 0.00 C ATOM 156 OD1 ASP A 10 -6.401 -5.900 -5.850 1.00 0.00 O ATOM 157 OD2 ASP A 10 -6.039 -5.899 -3.725 1.00 0.00 O ATOM 0 H ASP A 10 -5.059 -2.512 -4.162 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.316 -3.212 -6.012 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.798 -4.150 -3.508 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.483 -4.495 -5.084 1.00 0.00 H new ATOM 162 N THR A 11 -7.678 -0.717 -5.525 1.00 0.00 N ATOM 163 CA THR A 11 -8.693 0.308 -5.915 1.00 0.00 C ATOM 164 C THR A 11 -8.011 1.483 -6.631 1.00 0.00 C ATOM 165 O THR A 11 -6.796 1.561 -6.672 1.00 0.00 O ATOM 166 CB THR A 11 -9.331 0.768 -4.597 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.309 1.762 -4.870 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.260 1.348 -3.668 1.00 0.00 C ATOM 0 H THR A 11 -6.763 -0.345 -5.269 1.00 0.00 H new ATOM 0 HA THR A 11 -9.438 -0.091 -6.603 1.00 0.00 H new ATOM 0 HB THR A 11 -9.799 -0.087 -4.109 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.719 2.056 -4.030 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.723 1.671 -2.736 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.511 0.585 -3.455 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.783 2.201 -4.151 1.00 0.00 H new ATOM 176 N TYR A 12 -8.773 2.393 -7.198 1.00 0.00 N ATOM 177 CA TYR A 12 -8.147 3.547 -7.907 1.00 0.00 C ATOM 178 C TYR A 12 -8.572 4.868 -7.242 1.00 0.00 C ATOM 179 O TYR A 12 -9.750 5.145 -7.114 1.00 0.00 O ATOM 180 CB TYR A 12 -8.679 3.463 -9.336 1.00 0.00 C ATOM 181 CG TYR A 12 -7.687 4.072 -10.306 1.00 0.00 C ATOM 182 CD1 TYR A 12 -7.100 5.318 -10.045 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.350 3.376 -11.473 1.00 0.00 C ATOM 184 CE1 TYR A 12 -6.181 5.865 -10.949 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.431 3.922 -12.377 1.00 0.00 C ATOM 186 CZ TYR A 12 -5.848 5.167 -12.115 1.00 0.00 C ATOM 187 OH TYR A 12 -4.942 5.706 -13.006 1.00 0.00 O ATOM 0 H TYR A 12 -9.793 2.383 -7.198 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.058 3.516 -7.877 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.864 2.422 -9.601 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -9.633 3.985 -9.407 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.357 5.857 -9.145 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.800 2.416 -11.676 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.730 6.825 -10.746 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -6.172 3.383 -13.276 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.822 5.093 -13.761 1.00 0.00 H new ATOM 197 N LEU A 13 -7.627 5.689 -6.825 1.00 0.00 N ATOM 198 CA LEU A 13 -8.008 6.996 -6.180 1.00 0.00 C ATOM 199 C LEU A 13 -8.526 7.969 -7.250 1.00 0.00 C ATOM 200 O LEU A 13 -8.374 7.726 -8.433 1.00 0.00 O ATOM 201 CB LEU A 13 -6.735 7.555 -5.520 1.00 0.00 C ATOM 202 CG LEU A 13 -6.431 6.763 -4.246 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.461 5.626 -4.568 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.796 7.694 -3.208 1.00 0.00 C ATOM 0 H LEU A 13 -6.625 5.515 -6.901 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.797 6.859 -5.441 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.895 7.489 -6.211 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.869 8.610 -5.282 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.357 6.348 -3.848 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.246 5.063 -3.660 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.910 4.963 -5.308 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.535 6.040 -4.967 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.579 7.132 -2.300 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.871 8.108 -3.609 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.486 8.505 -2.976 1.00 0.00 H new ATOM 216 N THR A 14 -9.144 9.063 -6.853 1.00 0.00 N ATOM 217 CA THR A 14 -9.672 10.033 -7.874 1.00 0.00 C ATOM 218 C THR A 14 -8.743 11.253 -8.045 1.00 0.00 C ATOM 219 O THR A 14 -8.704 11.842 -9.108 1.00 0.00 O ATOM 220 CB THR A 14 -11.068 10.460 -7.379 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.685 11.271 -8.370 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.970 11.253 -6.068 1.00 0.00 C ATOM 0 H THR A 14 -9.304 9.323 -5.880 1.00 0.00 H new ATOM 0 HA THR A 14 -9.725 9.565 -8.857 1.00 0.00 H new ATOM 0 HB THR A 14 -11.661 9.563 -7.197 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.574 11.545 -8.062 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.969 11.542 -5.742 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.503 10.634 -5.302 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.368 12.148 -6.228 1.00 0.00 H new ATOM 230 N HIS A 15 -8.000 11.648 -7.027 1.00 0.00 N ATOM 231 CA HIS A 15 -7.096 12.830 -7.182 1.00 0.00 C ATOM 232 C HIS A 15 -5.627 12.381 -7.151 1.00 0.00 C ATOM 233 O HIS A 15 -5.274 11.461 -6.438 1.00 0.00 O ATOM 234 CB HIS A 15 -7.398 13.741 -5.988 1.00 0.00 C ATOM 235 CG HIS A 15 -8.843 14.162 -6.018 1.00 0.00 C ATOM 236 ND1 HIS A 15 -9.480 14.548 -7.187 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.786 14.260 -5.027 1.00 0.00 C ATOM 238 CE1 HIS A 15 -10.751 14.859 -6.873 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.991 14.701 -5.568 1.00 0.00 N ATOM 0 H HIS A 15 -7.985 11.205 -6.109 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.259 13.342 -8.130 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.182 13.218 -5.056 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.753 14.620 -6.017 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.619 14.030 -3.985 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.487 15.195 -7.588 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.868 14.868 -5.074 1.00 0.00 H new ATOM 247 N ASP A 16 -4.768 13.021 -7.918 1.00 0.00 N ATOM 248 CA ASP A 16 -3.330 12.624 -7.922 1.00 0.00 C ATOM 249 C ASP A 16 -2.453 13.832 -7.555 1.00 0.00 C ATOM 250 O ASP A 16 -2.073 14.606 -8.413 1.00 0.00 O ATOM 251 CB ASP A 16 -3.052 12.170 -9.355 1.00 0.00 C ATOM 252 CG ASP A 16 -1.601 11.700 -9.474 1.00 0.00 C ATOM 253 OD1 ASP A 16 -0.720 12.544 -9.436 1.00 0.00 O ATOM 254 OD2 ASP A 16 -1.395 10.504 -9.601 1.00 0.00 O ATOM 0 H ASP A 16 -5.006 13.797 -8.536 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.110 11.839 -7.198 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.730 11.362 -9.629 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.237 12.990 -10.049 1.00 0.00 H new ATOM 259 N SER A 17 -2.132 14.004 -6.289 1.00 0.00 N ATOM 260 CA SER A 17 -1.287 15.165 -5.882 1.00 0.00 C ATOM 261 C SER A 17 -0.306 14.741 -4.775 1.00 0.00 C ATOM 262 O SER A 17 -0.328 13.606 -4.345 1.00 0.00 O ATOM 263 CB SER A 17 -2.285 16.209 -5.369 1.00 0.00 C ATOM 264 OG SER A 17 -2.309 16.195 -3.946 1.00 0.00 O ATOM 0 H SER A 17 -2.420 13.390 -5.527 1.00 0.00 H new ATOM 0 HA SER A 17 -0.680 15.554 -6.700 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.005 17.200 -5.727 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.280 15.998 -5.761 1.00 0.00 H new ATOM 0 HG SER A 17 -2.679 17.041 -3.617 1.00 0.00 H new ATOM 270 N PRO A 18 0.528 15.664 -4.345 1.00 0.00 N ATOM 271 CA PRO A 18 1.511 15.344 -3.279 1.00 0.00 C ATOM 272 C PRO A 18 0.814 15.172 -1.916 1.00 0.00 C ATOM 273 O PRO A 18 1.266 14.403 -1.087 1.00 0.00 O ATOM 274 CB PRO A 18 2.444 16.554 -3.271 1.00 0.00 C ATOM 275 CG PRO A 18 1.632 17.675 -3.835 1.00 0.00 C ATOM 276 CD PRO A 18 0.641 17.064 -4.791 1.00 0.00 C ATOM 0 HA PRO A 18 2.038 14.407 -3.459 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.784 16.783 -2.261 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.334 16.370 -3.873 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.118 18.216 -3.041 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.271 18.393 -4.349 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.321 17.575 -4.749 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.990 17.127 -5.822 1.00 0.00 H new ATOM 284 N SER A 19 -0.284 15.868 -1.671 1.00 0.00 N ATOM 285 CA SER A 19 -0.983 15.707 -0.349 1.00 0.00 C ATOM 286 C SER A 19 -2.027 14.582 -0.440 1.00 0.00 C ATOM 287 O SER A 19 -2.171 13.798 0.477 1.00 0.00 O ATOM 288 CB SER A 19 -1.665 17.050 -0.056 1.00 0.00 C ATOM 289 OG SER A 19 -1.763 17.229 1.352 1.00 0.00 O ATOM 0 H SER A 19 -0.717 16.527 -2.318 1.00 0.00 H new ATOM 0 HA SER A 19 -0.284 15.441 0.444 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.094 17.866 -0.499 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.657 17.074 -0.507 1.00 0.00 H new ATOM 0 HG SER A 19 -2.197 18.087 1.543 1.00 0.00 H new ATOM 295 N VAL A 20 -2.756 14.490 -1.538 1.00 0.00 N ATOM 296 CA VAL A 20 -3.788 13.392 -1.659 1.00 0.00 C ATOM 297 C VAL A 20 -3.106 12.019 -1.525 1.00 0.00 C ATOM 298 O VAL A 20 -3.509 11.206 -0.713 1.00 0.00 O ATOM 299 CB VAL A 20 -4.434 13.542 -3.052 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.461 12.422 -3.290 1.00 0.00 C ATOM 301 CG2 VAL A 20 -5.132 14.904 -3.142 1.00 0.00 C ATOM 0 H VAL A 20 -2.685 15.114 -2.342 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.542 13.465 -0.875 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.657 13.472 -3.813 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.908 12.542 -4.277 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.964 11.454 -3.232 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.240 12.476 -2.530 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.590 15.014 -4.125 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.902 14.970 -2.374 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.401 15.698 -2.991 1.00 0.00 H new ATOM 311 N ARG A 21 -2.079 11.748 -2.308 1.00 0.00 N ATOM 312 CA ARG A 21 -1.389 10.408 -2.198 1.00 0.00 C ATOM 313 C ARG A 21 -0.902 10.192 -0.757 1.00 0.00 C ATOM 314 O ARG A 21 -1.196 9.179 -0.150 1.00 0.00 O ATOM 315 CB ARG A 21 -0.195 10.439 -3.164 1.00 0.00 C ATOM 316 CG ARG A 21 -0.701 10.338 -4.605 1.00 0.00 C ATOM 317 CD ARG A 21 0.487 10.158 -5.553 1.00 0.00 C ATOM 318 NE ARG A 21 0.914 11.541 -5.904 1.00 0.00 N ATOM 319 CZ ARG A 21 2.149 11.914 -5.703 1.00 0.00 C ATOM 320 NH1 ARG A 21 2.511 12.378 -4.538 1.00 0.00 N ATOM 321 NH2 ARG A 21 3.023 11.822 -6.668 1.00 0.00 N ATOM 0 H ARG A 21 -1.693 12.383 -3.007 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.067 9.593 -2.449 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.371 11.361 -3.030 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.483 9.614 -2.947 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.388 9.497 -4.702 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.258 11.237 -4.870 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.295 9.606 -5.073 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.201 9.596 -6.442 1.00 0.00 H new ATOM 0 HE ARG A 21 0.242 12.197 -6.301 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.829 12.450 -3.783 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.476 12.669 -4.382 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.741 11.459 -7.579 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.988 12.113 -6.512 1.00 0.00 H new ATOM 335 N LYS A 22 -0.177 11.141 -0.193 1.00 0.00 N ATOM 336 CA LYS A 22 0.292 10.964 1.228 1.00 0.00 C ATOM 337 C LYS A 22 -0.932 10.860 2.148 1.00 0.00 C ATOM 338 O LYS A 22 -0.959 10.045 3.052 1.00 0.00 O ATOM 339 CB LYS A 22 1.130 12.203 1.586 1.00 0.00 C ATOM 340 CG LYS A 22 2.595 11.949 1.228 1.00 0.00 C ATOM 341 CD LYS A 22 3.247 11.099 2.319 1.00 0.00 C ATOM 342 CE LYS A 22 4.561 10.514 1.796 1.00 0.00 C ATOM 343 NZ LYS A 22 5.472 11.683 1.654 1.00 0.00 N ATOM 0 H LYS A 22 0.105 12.011 -0.644 1.00 0.00 H new ATOM 0 HA LYS A 22 0.889 10.059 1.345 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.759 13.074 1.047 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.037 12.423 2.650 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.662 11.440 0.267 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.125 12.896 1.125 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.434 11.707 3.204 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.574 10.296 2.620 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.969 9.777 2.488 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.416 10.008 0.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.444 11.348 1.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.171 12.262 0.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.438 12.257 2.521 1.00 0.00 H new ATOM 357 N THR A 23 -1.967 11.654 1.912 1.00 0.00 N ATOM 358 CA THR A 23 -3.202 11.550 2.775 1.00 0.00 C ATOM 359 C THR A 23 -3.699 10.094 2.742 1.00 0.00 C ATOM 360 O THR A 23 -4.046 9.527 3.761 1.00 0.00 O ATOM 361 CB THR A 23 -4.255 12.503 2.160 1.00 0.00 C ATOM 362 OG1 THR A 23 -3.784 13.855 2.221 1.00 0.00 O ATOM 363 CG2 THR A 23 -5.590 12.384 2.913 1.00 0.00 C ATOM 0 H THR A 23 -2.009 12.356 1.173 1.00 0.00 H new ATOM 0 HA THR A 23 -3.008 11.824 3.812 1.00 0.00 H new ATOM 0 HB THR A 23 -4.413 12.223 1.119 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.912 13.918 1.777 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.320 13.060 2.468 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.956 11.360 2.845 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.442 12.648 3.960 1.00 0.00 H new ATOM 371 N HIS A 24 -3.700 9.473 1.575 1.00 0.00 N ATOM 372 CA HIS A 24 -4.136 8.037 1.498 1.00 0.00 C ATOM 373 C HIS A 24 -3.169 7.169 2.328 1.00 0.00 C ATOM 374 O HIS A 24 -3.580 6.210 2.953 1.00 0.00 O ATOM 375 CB HIS A 24 -4.068 7.634 0.010 1.00 0.00 C ATOM 376 CG HIS A 24 -4.457 6.187 -0.135 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.771 5.778 -0.287 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.709 5.037 -0.110 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.772 4.431 -0.340 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.536 3.931 -0.234 1.00 0.00 N ATOM 0 H HIS A 24 -3.422 9.894 0.688 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.143 7.899 1.891 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.736 8.262 -0.579 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.060 7.791 -0.375 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.589 6.385 -0.348 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.634 4.999 -0.009 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.662 3.829 -0.454 1.00 0.00 H new ATOM 388 N CYS A 25 -1.888 7.491 2.334 1.00 0.00 N ATOM 389 CA CYS A 25 -0.914 6.671 3.119 1.00 0.00 C ATOM 390 C CYS A 25 -0.598 7.351 4.460 1.00 0.00 C ATOM 391 O CYS A 25 0.551 7.453 4.848 1.00 0.00 O ATOM 392 CB CYS A 25 0.342 6.610 2.247 1.00 0.00 C ATOM 393 SG CYS A 25 1.301 5.135 2.669 1.00 0.00 S ATOM 0 H CYS A 25 -1.484 8.281 1.831 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.305 5.680 3.350 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.065 6.587 1.193 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.946 7.505 2.398 1.00 0.00 H new ATOM 0 HG CYS A 25 2.367 5.083 1.926 1.00 0.00 H new ATOM 399 N SER A 26 -1.602 7.815 5.176 1.00 0.00 N ATOM 400 CA SER A 26 -1.338 8.478 6.488 1.00 0.00 C ATOM 401 C SER A 26 -1.957 7.659 7.630 1.00 0.00 C ATOM 402 O SER A 26 -2.487 8.215 8.574 1.00 0.00 O ATOM 403 CB SER A 26 -2.009 9.848 6.384 1.00 0.00 C ATOM 404 OG SER A 26 -1.216 10.811 7.065 1.00 0.00 O ATOM 0 H SER A 26 -2.584 7.761 4.906 1.00 0.00 H new ATOM 0 HA SER A 26 -0.272 8.563 6.700 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.126 10.130 5.338 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.008 9.810 6.818 1.00 0.00 H new ATOM 0 HG SER A 26 -1.642 11.691 6.999 1.00 0.00 H new ATOM 410 N GLY A 27 -1.899 6.342 7.557 1.00 0.00 N ATOM 411 CA GLY A 27 -2.489 5.511 8.644 1.00 0.00 C ATOM 412 C GLY A 27 -1.647 4.246 8.847 1.00 0.00 C ATOM 413 O GLY A 27 -1.409 3.505 7.911 1.00 0.00 O ATOM 0 H GLY A 27 -1.470 5.819 6.794 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.530 6.084 9.570 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.514 5.240 8.391 1.00 0.00 H new ATOM 417 N ARG A 28 -1.207 3.976 10.061 1.00 0.00 N ATOM 418 CA ARG A 28 -0.396 2.725 10.296 1.00 0.00 C ATOM 419 C ARG A 28 -1.167 1.484 9.792 1.00 0.00 C ATOM 420 O ARG A 28 -0.567 0.499 9.405 1.00 0.00 O ATOM 421 CB ARG A 28 -0.170 2.631 11.815 1.00 0.00 C ATOM 422 CG ARG A 28 0.672 1.395 12.140 1.00 0.00 C ATOM 423 CD ARG A 28 -0.250 0.219 12.465 1.00 0.00 C ATOM 424 NE ARG A 28 0.401 -0.965 11.839 1.00 0.00 N ATOM 425 CZ ARG A 28 0.726 -1.994 12.572 1.00 0.00 C ATOM 426 NH1 ARG A 28 -0.185 -2.608 13.278 1.00 0.00 N ATOM 427 NH2 ARG A 28 1.962 -2.411 12.600 1.00 0.00 N ATOM 0 H ARG A 28 -1.369 4.554 10.885 1.00 0.00 H new ATOM 0 HA ARG A 28 0.551 2.762 9.758 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.333 3.529 12.173 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.128 2.575 12.331 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.312 1.146 11.294 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.328 1.601 12.986 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.357 0.087 13.542 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.250 0.379 12.062 1.00 0.00 H new ATOM 0 HE ARG A 28 0.593 -0.971 10.837 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.152 -2.283 13.257 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.070 -3.413 13.851 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.674 -1.932 12.049 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.216 -3.216 13.173 1.00 0.00 H new ATOM 441 N LYS A 29 -2.491 1.519 9.788 1.00 0.00 N ATOM 442 CA LYS A 29 -3.270 0.325 9.297 1.00 0.00 C ATOM 443 C LYS A 29 -2.885 -0.009 7.845 1.00 0.00 C ATOM 444 O LYS A 29 -2.879 -1.165 7.464 1.00 0.00 O ATOM 445 CB LYS A 29 -4.759 0.703 9.371 1.00 0.00 C ATOM 446 CG LYS A 29 -5.598 -0.561 9.566 1.00 0.00 C ATOM 447 CD LYS A 29 -6.935 -0.190 10.210 1.00 0.00 C ATOM 448 CE LYS A 29 -7.613 -1.454 10.745 1.00 0.00 C ATOM 449 NZ LYS A 29 -8.432 -1.960 9.608 1.00 0.00 N ATOM 0 H LYS A 29 -3.055 2.310 10.099 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.055 -0.553 9.906 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.929 1.395 10.195 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.061 1.215 8.457 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.767 -1.050 8.607 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.063 -1.272 10.196 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.775 0.521 11.021 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.579 0.299 9.479 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -6.877 -2.193 11.062 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.235 -1.232 11.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.929 -2.827 9.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.128 -1.238 9.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.812 -2.169 8.800 1.00 0.00 H new ATOM 463 N HIS A 30 -2.572 0.982 7.022 1.00 0.00 N ATOM 464 CA HIS A 30 -2.198 0.678 5.585 1.00 0.00 C ATOM 465 C HIS A 30 -1.117 -0.417 5.523 1.00 0.00 C ATOM 466 O HIS A 30 -1.148 -1.268 4.654 1.00 0.00 O ATOM 467 CB HIS A 30 -1.652 1.982 4.980 1.00 0.00 C ATOM 468 CG HIS A 30 -1.789 1.932 3.483 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.712 1.689 2.645 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.874 2.089 2.659 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.173 1.705 1.379 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.487 1.945 1.331 1.00 0.00 N ATOM 0 H HIS A 30 -2.559 1.970 7.276 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.066 0.316 5.034 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.198 2.837 5.378 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.606 2.115 5.257 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.253 1.528 2.934 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.881 2.294 2.992 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.555 1.543 0.508 1.00 0.00 H new ATOM 480 N LYS A 31 -0.168 -0.417 6.443 1.00 0.00 N ATOM 481 CA LYS A 31 0.893 -1.489 6.413 1.00 0.00 C ATOM 482 C LYS A 31 0.228 -2.860 6.597 1.00 0.00 C ATOM 483 O LYS A 31 0.376 -3.736 5.766 1.00 0.00 O ATOM 484 CB LYS A 31 1.855 -1.202 7.578 1.00 0.00 C ATOM 485 CG LYS A 31 3.249 -1.738 7.235 1.00 0.00 C ATOM 486 CD LYS A 31 3.903 -2.315 8.493 1.00 0.00 C ATOM 487 CE LYS A 31 3.646 -3.821 8.557 1.00 0.00 C ATOM 488 NZ LYS A 31 3.487 -4.123 10.008 1.00 0.00 N ATOM 0 H LYS A 31 -0.083 0.264 7.198 1.00 0.00 H new ATOM 0 HA LYS A 31 1.432 -1.493 5.466 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.903 -0.130 7.768 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.488 -1.671 8.491 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.175 -2.507 6.466 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.867 -0.938 6.826 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.975 -2.119 8.481 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.500 -1.829 9.381 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.751 -4.093 7.997 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.475 -4.382 8.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.307 -5.140 10.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.356 -3.860 10.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.686 -3.580 10.390 1.00 0.00 H new ATOM 502 N GLU A 32 -0.527 -3.049 7.665 1.00 0.00 N ATOM 503 CA GLU A 32 -1.218 -4.375 7.860 1.00 0.00 C ATOM 504 C GLU A 32 -2.146 -4.642 6.663 1.00 0.00 C ATOM 505 O GLU A 32 -2.239 -5.756 6.183 1.00 0.00 O ATOM 506 CB GLU A 32 -2.040 -4.265 9.155 1.00 0.00 C ATOM 507 CG GLU A 32 -1.161 -4.634 10.352 1.00 0.00 C ATOM 508 CD GLU A 32 -0.993 -6.153 10.414 1.00 0.00 C ATOM 509 OE1 GLU A 32 -1.995 -6.836 10.551 1.00 0.00 O ATOM 510 OE2 GLU A 32 0.136 -6.608 10.321 1.00 0.00 O ATOM 0 H GLU A 32 -0.692 -2.357 8.396 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.502 -5.194 7.929 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.422 -3.251 9.270 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.904 -4.928 9.107 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -0.187 -4.153 10.263 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.613 -4.270 11.274 1.00 0.00 H new ATOM 517 N ASN A 33 -2.825 -3.621 6.164 1.00 0.00 N ATOM 518 CA ASN A 33 -3.734 -3.831 4.979 1.00 0.00 C ATOM 519 C ASN A 33 -2.941 -4.433 3.805 1.00 0.00 C ATOM 520 O ASN A 33 -3.449 -5.271 3.080 1.00 0.00 O ATOM 521 CB ASN A 33 -4.277 -2.443 4.592 1.00 0.00 C ATOM 522 CG ASN A 33 -5.445 -2.076 5.514 1.00 0.00 C ATOM 523 OD1 ASN A 33 -6.108 -2.946 6.044 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.733 -0.816 5.735 1.00 0.00 N ATOM 0 H ASN A 33 -2.789 -2.666 6.521 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.544 -4.519 5.221 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.487 -1.696 4.673 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.607 -2.446 3.553 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.510 -0.570 6.349 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.180 -0.081 5.293 1.00 0.00 H new ATOM 531 N VAL A 34 -1.698 -4.024 3.608 1.00 0.00 N ATOM 532 CA VAL A 34 -0.894 -4.603 2.469 1.00 0.00 C ATOM 533 C VAL A 34 -0.803 -6.134 2.615 1.00 0.00 C ATOM 534 O VAL A 34 -0.862 -6.852 1.634 1.00 0.00 O ATOM 535 CB VAL A 34 0.502 -3.953 2.541 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.437 -4.573 1.489 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.361 -2.451 2.274 1.00 0.00 C ATOM 0 H VAL A 34 -1.214 -3.328 4.175 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.359 -4.400 1.504 1.00 0.00 H new ATOM 0 HB VAL A 34 0.928 -4.123 3.530 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.419 -4.103 1.553 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.534 -5.643 1.674 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.022 -4.413 0.494 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.342 -1.979 2.322 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.068 -2.296 1.284 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.292 -2.008 3.026 1.00 0.00 H new ATOM 547 N LYS A 35 -0.673 -6.648 3.828 1.00 0.00 N ATOM 548 CA LYS A 35 -0.599 -8.149 3.998 1.00 0.00 C ATOM 549 C LYS A 35 -1.815 -8.806 3.327 1.00 0.00 C ATOM 550 O LYS A 35 -1.692 -9.827 2.677 1.00 0.00 O ATOM 551 CB LYS A 35 -0.611 -8.428 5.509 1.00 0.00 C ATOM 552 CG LYS A 35 -0.381 -9.921 5.755 1.00 0.00 C ATOM 553 CD LYS A 35 -1.043 -10.330 7.072 1.00 0.00 C ATOM 554 CE LYS A 35 -0.677 -11.779 7.401 1.00 0.00 C ATOM 555 NZ LYS A 35 0.665 -11.700 8.042 1.00 0.00 N ATOM 0 H LYS A 35 -0.616 -6.106 4.690 1.00 0.00 H new ATOM 0 HA LYS A 35 0.301 -8.556 3.537 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.165 -7.843 6.004 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.564 -8.121 5.939 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.794 -10.504 4.932 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.687 -10.134 5.791 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.716 -9.670 7.876 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.125 -10.226 6.995 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.409 -12.229 8.072 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.649 -12.393 6.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.267 -12.467 7.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.102 -10.783 7.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.563 -11.794 9.073 1.00 0.00 H new ATOM 569 N ASP A 36 -2.989 -8.216 3.460 1.00 0.00 N ATOM 570 CA ASP A 36 -4.201 -8.814 2.796 1.00 0.00 C ATOM 571 C ASP A 36 -3.980 -8.917 1.274 1.00 0.00 C ATOM 572 O ASP A 36 -4.533 -9.791 0.631 1.00 0.00 O ATOM 573 CB ASP A 36 -5.381 -7.875 3.095 1.00 0.00 C ATOM 574 CG ASP A 36 -6.670 -8.481 2.537 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.891 -8.356 1.344 1.00 0.00 O ATOM 576 OD2 ASP A 36 -7.413 -9.060 3.312 1.00 0.00 O ATOM 0 H ASP A 36 -3.158 -7.361 3.990 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.394 -9.819 3.172 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.474 -7.722 4.170 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.203 -6.897 2.648 1.00 0.00 H new ATOM 581 N TYR A 37 -3.180 -8.040 0.683 1.00 0.00 N ATOM 582 CA TYR A 37 -2.954 -8.133 -0.804 1.00 0.00 C ATOM 583 C TYR A 37 -2.098 -9.366 -1.129 1.00 0.00 C ATOM 584 O TYR A 37 -2.488 -10.197 -1.929 1.00 0.00 O ATOM 585 CB TYR A 37 -2.221 -6.849 -1.224 1.00 0.00 C ATOM 586 CG TYR A 37 -2.058 -6.830 -2.726 1.00 0.00 C ATOM 587 CD1 TYR A 37 -0.995 -7.518 -3.323 1.00 0.00 C ATOM 588 CD2 TYR A 37 -2.971 -6.126 -3.521 1.00 0.00 C ATOM 589 CE1 TYR A 37 -0.843 -7.502 -4.714 1.00 0.00 C ATOM 590 CE2 TYR A 37 -2.819 -6.109 -4.913 1.00 0.00 C ATOM 591 CZ TYR A 37 -1.755 -6.797 -5.509 1.00 0.00 C ATOM 592 OH TYR A 37 -1.606 -6.780 -6.881 1.00 0.00 O ATOM 0 H TYR A 37 -2.687 -7.283 1.156 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.898 -8.234 -1.340 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.782 -5.974 -0.897 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -1.245 -6.800 -0.741 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -0.292 -8.062 -2.710 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.792 -5.596 -3.061 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -0.023 -8.033 -5.174 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -3.522 -5.565 -5.527 1.00 0.00 H new ATOM 0 HH TYR A 37 -2.324 -6.246 -7.281 1.00 0.00 H new ATOM 602 N TYR A 38 -0.937 -9.501 -0.515 1.00 0.00 N ATOM 603 CA TYR A 38 -0.080 -10.700 -0.806 1.00 0.00 C ATOM 604 C TYR A 38 -0.240 -11.790 0.281 1.00 0.00 C ATOM 605 O TYR A 38 0.665 -12.571 0.507 1.00 0.00 O ATOM 606 CB TYR A 38 1.377 -10.182 -0.900 1.00 0.00 C ATOM 607 CG TYR A 38 1.934 -9.803 0.463 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.589 -10.764 1.244 1.00 0.00 C ATOM 609 CD2 TYR A 38 1.808 -8.490 0.935 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.113 -10.413 2.494 1.00 0.00 C ATOM 611 CE2 TYR A 38 2.329 -8.141 2.184 1.00 0.00 C ATOM 612 CZ TYR A 38 2.980 -9.101 2.965 1.00 0.00 C ATOM 613 OH TYR A 38 3.496 -8.755 4.197 1.00 0.00 O ATOM 0 H TYR A 38 -0.553 -8.843 0.163 1.00 0.00 H new ATOM 0 HA TYR A 38 -0.378 -11.178 -1.739 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.007 -10.950 -1.349 1.00 0.00 H new ATOM 0 HB3 TYR A 38 1.412 -9.315 -1.560 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.690 -11.776 0.882 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.307 -7.746 0.333 1.00 0.00 H new ATOM 0 HE1 TYR A 38 3.620 -11.154 3.095 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.229 -7.129 2.546 1.00 0.00 H new ATOM 0 HH TYR A 38 3.319 -7.807 4.371 1.00 0.00 H new ATOM 623 N GLN A 39 -1.381 -11.867 0.947 1.00 0.00 N ATOM 624 CA GLN A 39 -1.553 -12.934 2.003 1.00 0.00 C ATOM 625 C GLN A 39 -1.470 -14.336 1.368 1.00 0.00 C ATOM 626 O GLN A 39 -0.930 -15.252 1.958 1.00 0.00 O ATOM 627 CB GLN A 39 -2.933 -12.704 2.660 1.00 0.00 C ATOM 628 CG GLN A 39 -4.066 -12.975 1.658 1.00 0.00 C ATOM 629 CD GLN A 39 -5.413 -12.627 2.303 1.00 0.00 C ATOM 630 OE1 GLN A 39 -5.776 -13.197 3.312 1.00 0.00 O ATOM 631 NE2 GLN A 39 -6.179 -11.709 1.764 1.00 0.00 N ATOM 0 H GLN A 39 -2.183 -11.252 0.810 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.762 -12.874 2.751 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -3.042 -13.358 3.525 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -3.001 -11.679 3.024 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -3.918 -12.381 0.756 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -4.055 -14.022 1.355 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -5.879 -11.227 0.917 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -7.075 -11.477 2.192 1.00 0.00 H new ATOM 640 N LYS A 40 -1.992 -14.509 0.172 1.00 0.00 N ATOM 641 CA LYS A 40 -1.927 -15.854 -0.488 1.00 0.00 C ATOM 642 C LYS A 40 -0.945 -15.840 -1.676 1.00 0.00 C ATOM 643 O LYS A 40 -1.105 -16.593 -2.618 1.00 0.00 O ATOM 644 CB LYS A 40 -3.340 -16.112 -0.995 1.00 0.00 C ATOM 645 CG LYS A 40 -4.197 -16.684 0.137 1.00 0.00 C ATOM 646 CD LYS A 40 -5.666 -16.699 -0.292 1.00 0.00 C ATOM 647 CE LYS A 40 -6.422 -17.761 0.509 1.00 0.00 C ATOM 648 NZ LYS A 40 -7.829 -17.276 0.558 1.00 0.00 N ATOM 0 H LYS A 40 -2.457 -13.781 -0.371 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.579 -16.622 0.203 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.779 -15.185 -1.364 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.315 -16.809 -1.833 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.868 -17.694 0.381 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -4.076 -16.083 1.038 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -6.113 -15.719 -0.129 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.742 -16.910 -1.359 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -6.357 -18.738 0.029 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.007 -17.870 1.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.411 -17.953 1.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.860 -16.348 1.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -8.200 -17.189 -0.410 1.00 0.00 H new ATOM 662 N TRP A 41 0.067 -15.000 -1.642 1.00 0.00 N ATOM 663 CA TRP A 41 1.047 -14.958 -2.777 1.00 0.00 C ATOM 664 C TRP A 41 2.347 -15.673 -2.377 1.00 0.00 C ATOM 665 O TRP A 41 2.840 -16.517 -3.101 1.00 0.00 O ATOM 666 CB TRP A 41 1.306 -13.468 -3.039 1.00 0.00 C ATOM 667 CG TRP A 41 2.117 -13.294 -4.289 1.00 0.00 C ATOM 668 CD1 TRP A 41 1.946 -13.992 -5.439 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.214 -12.367 -4.536 1.00 0.00 C ATOM 670 NE1 TRP A 41 2.869 -13.553 -6.370 1.00 0.00 N ATOM 671 CE2 TRP A 41 3.672 -12.552 -5.863 1.00 0.00 C ATOM 672 CE3 TRP A 41 3.851 -11.394 -3.745 1.00 0.00 C ATOM 673 CZ2 TRP A 41 4.724 -11.800 -6.385 1.00 0.00 C ATOM 674 CZ3 TRP A 41 4.910 -10.634 -4.268 1.00 0.00 C ATOM 675 CH2 TRP A 41 5.345 -10.836 -5.585 1.00 0.00 C ATOM 0 H TRP A 41 0.255 -14.346 -0.882 1.00 0.00 H new ATOM 0 HA TRP A 41 0.667 -15.460 -3.667 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.358 -12.938 -3.135 1.00 0.00 H new ATOM 0 HB3 TRP A 41 1.832 -13.029 -2.192 1.00 0.00 H new ATOM 0 HD1 TRP A 41 1.209 -14.765 -5.601 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.947 -13.924 -7.317 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.524 -11.230 -2.729 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 5.057 -11.961 -7.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 5.392 -9.890 -3.652 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.159 -10.248 -5.982 1.00 0.00 H new ATOM 686 N MET A 42 2.907 -15.346 -1.230 1.00 0.00 N ATOM 687 CA MET A 42 4.172 -16.017 -0.796 1.00 0.00 C ATOM 688 C MET A 42 4.231 -16.110 0.740 1.00 0.00 C ATOM 689 O MET A 42 4.349 -17.186 1.294 1.00 0.00 O ATOM 690 CB MET A 42 5.304 -15.129 -1.331 1.00 0.00 C ATOM 691 CG MET A 42 6.274 -15.973 -2.163 1.00 0.00 C ATOM 692 SD MET A 42 7.064 -14.932 -3.415 1.00 0.00 S ATOM 693 CE MET A 42 5.568 -14.512 -4.343 1.00 0.00 C ATOM 0 H MET A 42 2.542 -14.647 -0.583 1.00 0.00 H new ATOM 0 HA MET A 42 4.245 -17.037 -1.175 1.00 0.00 H new ATOM 0 HB2 MET A 42 4.891 -14.325 -1.941 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.834 -14.660 -0.502 1.00 0.00 H new ATOM 0 HG2 MET A 42 7.030 -16.419 -1.517 1.00 0.00 H new ATOM 0 HG3 MET A 42 5.739 -16.793 -2.642 1.00 0.00 H new ATOM 0 HE1 MET A 42 5.690 -14.811 -5.384 1.00 0.00 H new ATOM 0 HE2 MET A 42 4.714 -15.035 -3.913 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.398 -13.437 -4.292 1.00 0.00 H new ATOM 703 N GLU A 43 4.150 -14.990 1.440 1.00 0.00 N ATOM 704 CA GLU A 43 4.203 -15.020 2.939 1.00 0.00 C ATOM 705 C GLU A 43 5.474 -15.744 3.416 1.00 0.00 C ATOM 706 O GLU A 43 6.390 -15.958 2.644 1.00 0.00 O ATOM 707 CB GLU A 43 2.946 -15.780 3.383 1.00 0.00 C ATOM 708 CG GLU A 43 2.310 -15.068 4.579 1.00 0.00 C ATOM 709 CD GLU A 43 1.537 -16.081 5.425 1.00 0.00 C ATOM 710 OE1 GLU A 43 1.926 -16.294 6.562 1.00 0.00 O ATOM 711 OE2 GLU A 43 0.569 -16.627 4.923 1.00 0.00 O ATOM 0 H GLU A 43 4.050 -14.060 1.032 1.00 0.00 H new ATOM 0 HA GLU A 43 4.233 -14.016 3.363 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.234 -15.837 2.560 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.204 -16.804 3.652 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.081 -14.588 5.182 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.640 -14.281 4.233 1.00 0.00 H new ATOM 718 N GLU A 44 5.547 -16.120 4.681 1.00 0.00 N ATOM 719 CA GLU A 44 6.768 -16.824 5.196 1.00 0.00 C ATOM 720 C GLU A 44 8.032 -16.008 4.875 1.00 0.00 C ATOM 721 O GLU A 44 8.589 -16.119 3.799 1.00 0.00 O ATOM 722 CB GLU A 44 6.800 -18.175 4.473 1.00 0.00 C ATOM 723 CG GLU A 44 7.947 -19.023 5.024 1.00 0.00 C ATOM 724 CD GLU A 44 8.067 -20.312 4.209 1.00 0.00 C ATOM 725 OE1 GLU A 44 7.500 -21.309 4.627 1.00 0.00 O ATOM 726 OE2 GLU A 44 8.722 -20.281 3.180 1.00 0.00 O ATOM 0 H GLU A 44 4.813 -15.968 5.373 1.00 0.00 H new ATOM 0 HA GLU A 44 6.738 -16.949 6.278 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.852 -18.695 4.609 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.929 -18.023 3.401 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.881 -18.463 4.979 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.767 -19.259 6.073 1.00 0.00 H new ATOM 733 N GLN A 45 8.490 -15.177 5.796 1.00 0.00 N ATOM 734 CA GLN A 45 9.712 -14.347 5.536 1.00 0.00 C ATOM 735 C GLN A 45 9.530 -13.514 4.256 1.00 0.00 C ATOM 736 O GLN A 45 10.166 -13.767 3.249 1.00 0.00 O ATOM 737 CB GLN A 45 10.867 -15.343 5.378 1.00 0.00 C ATOM 738 CG GLN A 45 12.188 -14.653 5.723 1.00 0.00 C ATOM 739 CD GLN A 45 13.359 -15.554 5.311 1.00 0.00 C ATOM 740 OE1 GLN A 45 13.238 -16.763 5.328 1.00 0.00 O ATOM 741 NE2 GLN A 45 14.498 -15.020 4.941 1.00 0.00 N ATOM 0 H GLN A 45 8.066 -15.042 6.714 1.00 0.00 H new ATOM 0 HA GLN A 45 9.903 -13.644 6.346 1.00 0.00 H new ATOM 0 HB2 GLN A 45 10.712 -16.202 6.031 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.898 -15.721 4.356 1.00 0.00 H new ATOM 0 HG2 GLN A 45 12.255 -13.694 5.209 1.00 0.00 H new ATOM 0 HG3 GLN A 45 12.234 -14.445 6.792 1.00 0.00 H new ATOM 0 HE21 GLN A 45 14.604 -14.006 4.925 1.00 0.00 H new ATOM 0 HE22 GLN A 45 15.278 -15.619 4.669 1.00 0.00 H new ATOM 750 N ALA A 46 8.664 -12.521 4.286 1.00 0.00 N ATOM 751 CA ALA A 46 8.444 -11.676 3.071 1.00 0.00 C ATOM 752 C ALA A 46 8.073 -10.242 3.477 1.00 0.00 C ATOM 753 O ALA A 46 6.954 -9.805 3.276 1.00 0.00 O ATOM 754 CB ALA A 46 7.289 -12.345 2.323 1.00 0.00 C ATOM 0 H ALA A 46 8.104 -12.264 5.099 1.00 0.00 H new ATOM 0 HA ALA A 46 9.338 -11.604 2.452 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.068 -11.781 1.417 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.569 -13.364 2.057 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.406 -12.367 2.962 1.00 0.00 H new ATOM 760 N GLN A 47 9.005 -9.502 4.040 1.00 0.00 N ATOM 761 CA GLN A 47 8.700 -8.097 4.447 1.00 0.00 C ATOM 762 C GLN A 47 9.794 -7.135 3.946 1.00 0.00 C ATOM 763 O GLN A 47 10.083 -6.142 4.586 1.00 0.00 O ATOM 764 CB GLN A 47 8.662 -8.122 5.976 1.00 0.00 C ATOM 765 CG GLN A 47 7.499 -7.259 6.475 1.00 0.00 C ATOM 766 CD GLN A 47 6.861 -7.918 7.706 1.00 0.00 C ATOM 767 OE1 GLN A 47 6.425 -9.051 7.640 1.00 0.00 O ATOM 768 NE2 GLN A 47 6.783 -7.257 8.836 1.00 0.00 N ATOM 0 H GLN A 47 9.957 -9.813 4.232 1.00 0.00 H new ATOM 0 HA GLN A 47 7.760 -7.746 4.022 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.546 -9.146 6.330 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.604 -7.750 6.379 1.00 0.00 H new ATOM 0 HG2 GLN A 47 7.856 -6.261 6.728 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.756 -7.141 5.687 1.00 0.00 H new ATOM 0 HE21 GLN A 47 7.147 -6.306 8.897 1.00 0.00 H new ATOM 0 HE22 GLN A 47 6.358 -7.694 9.654 1.00 0.00 H new ATOM 777 N SER A 48 10.392 -7.406 2.801 1.00 0.00 N ATOM 778 CA SER A 48 11.449 -6.484 2.270 1.00 0.00 C ATOM 779 C SER A 48 10.863 -5.641 1.126 1.00 0.00 C ATOM 780 O SER A 48 10.984 -4.431 1.120 1.00 0.00 O ATOM 781 CB SER A 48 12.573 -7.388 1.755 1.00 0.00 C ATOM 782 OG SER A 48 12.186 -7.957 0.511 1.00 0.00 O ATOM 0 H SER A 48 10.193 -8.220 2.219 1.00 0.00 H new ATOM 0 HA SER A 48 11.818 -5.796 3.031 1.00 0.00 H new ATOM 0 HB2 SER A 48 13.491 -6.813 1.635 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.782 -8.176 2.479 1.00 0.00 H new ATOM 0 HG SER A 48 12.904 -8.535 0.178 1.00 0.00 H new ATOM 788 N LEU A 49 10.214 -6.269 0.163 1.00 0.00 N ATOM 789 CA LEU A 49 9.609 -5.480 -0.971 1.00 0.00 C ATOM 790 C LEU A 49 8.542 -4.484 -0.457 1.00 0.00 C ATOM 791 O LEU A 49 8.237 -3.518 -1.132 1.00 0.00 O ATOM 792 CB LEU A 49 8.969 -6.501 -1.937 1.00 0.00 C ATOM 793 CG LEU A 49 7.864 -7.300 -1.219 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.578 -7.267 -2.051 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.311 -8.759 -1.034 1.00 0.00 C ATOM 0 H LEU A 49 10.078 -7.279 0.113 1.00 0.00 H new ATOM 0 HA LEU A 49 10.376 -4.890 -1.472 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.550 -5.982 -2.799 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.732 -7.182 -2.315 1.00 0.00 H new ATOM 0 HG LEU A 49 7.679 -6.851 -0.243 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.799 -7.833 -1.540 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.253 -6.234 -2.177 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.766 -7.710 -3.029 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.526 -9.319 -0.526 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.503 -9.207 -2.009 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.222 -8.787 -0.436 1.00 0.00 H new ATOM 807 N ILE A 50 7.975 -4.692 0.722 1.00 0.00 N ATOM 808 CA ILE A 50 6.940 -3.723 1.231 1.00 0.00 C ATOM 809 C ILE A 50 7.630 -2.516 1.890 1.00 0.00 C ATOM 810 O ILE A 50 7.203 -1.390 1.720 1.00 0.00 O ATOM 811 CB ILE A 50 6.106 -4.490 2.271 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.492 -5.743 1.622 1.00 0.00 C ATOM 813 CG2 ILE A 50 4.994 -3.585 2.814 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.552 -5.346 0.479 1.00 0.00 C ATOM 0 H ILE A 50 8.181 -5.476 1.341 1.00 0.00 H new ATOM 0 HA ILE A 50 6.314 -3.346 0.422 1.00 0.00 H new ATOM 0 HB ILE A 50 6.751 -4.795 3.095 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.284 -6.389 1.243 1.00 0.00 H new ATOM 0 HG13 ILE A 50 4.944 -6.316 2.370 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.406 -4.133 3.550 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.437 -2.707 3.284 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.348 -3.271 1.994 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.126 -6.243 0.030 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.750 -4.719 0.869 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.111 -4.793 -0.276 1.00 0.00 H new ATOM 826 N ASP A 51 8.696 -2.737 2.636 1.00 0.00 N ATOM 827 CA ASP A 51 9.398 -1.577 3.292 1.00 0.00 C ATOM 828 C ASP A 51 10.241 -0.819 2.255 1.00 0.00 C ATOM 829 O ASP A 51 10.282 0.397 2.255 1.00 0.00 O ATOM 830 CB ASP A 51 10.301 -2.168 4.384 1.00 0.00 C ATOM 831 CG ASP A 51 10.895 -1.035 5.226 1.00 0.00 C ATOM 832 OD1 ASP A 51 12.079 -1.098 5.516 1.00 0.00 O ATOM 833 OD2 ASP A 51 10.158 -0.125 5.563 1.00 0.00 O ATOM 0 H ASP A 51 9.104 -3.654 2.817 1.00 0.00 H new ATOM 0 HA ASP A 51 8.684 -0.872 3.717 1.00 0.00 H new ATOM 0 HB2 ASP A 51 9.728 -2.844 5.018 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.100 -2.756 3.931 1.00 0.00 H new ATOM 838 N LYS A 52 10.915 -1.524 1.364 1.00 0.00 N ATOM 839 CA LYS A 52 11.752 -0.814 0.327 1.00 0.00 C ATOM 840 C LYS A 52 10.888 0.166 -0.491 1.00 0.00 C ATOM 841 O LYS A 52 11.365 1.206 -0.907 1.00 0.00 O ATOM 842 CB LYS A 52 12.327 -1.901 -0.597 1.00 0.00 C ATOM 843 CG LYS A 52 13.668 -2.386 -0.040 1.00 0.00 C ATOM 844 CD LYS A 52 14.611 -2.721 -1.198 1.00 0.00 C ATOM 845 CE LYS A 52 16.040 -2.862 -0.669 1.00 0.00 C ATOM 846 NZ LYS A 52 16.142 -4.275 -0.208 1.00 0.00 N ATOM 0 H LYS A 52 10.923 -2.542 1.309 1.00 0.00 H new ATOM 0 HA LYS A 52 12.544 -0.236 0.802 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.629 -2.735 -0.673 1.00 0.00 H new ATOM 0 HB3 LYS A 52 12.461 -1.505 -1.603 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.111 -1.617 0.592 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.517 -3.265 0.586 1.00 0.00 H new ATOM 0 HD2 LYS A 52 14.297 -3.647 -1.680 1.00 0.00 H new ATOM 0 HD3 LYS A 52 14.568 -1.937 -1.954 1.00 0.00 H new ATOM 0 HE2 LYS A 52 16.772 -2.647 -1.447 1.00 0.00 H new ATOM 0 HE3 LYS A 52 16.229 -2.166 0.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 17.095 -4.449 0.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 15.438 -4.449 0.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 15.964 -4.915 -1.008 1.00 0.00 H new ATOM 860 N THR A 53 9.627 -0.147 -0.730 1.00 0.00 N ATOM 861 CA THR A 53 8.765 0.793 -1.526 1.00 0.00 C ATOM 862 C THR A 53 8.053 1.786 -0.592 1.00 0.00 C ATOM 863 O THR A 53 7.981 2.966 -0.884 1.00 0.00 O ATOM 864 CB THR A 53 7.738 -0.083 -2.258 1.00 0.00 C ATOM 865 OG1 THR A 53 8.420 -1.043 -3.054 1.00 0.00 O ATOM 866 CG2 THR A 53 6.860 0.793 -3.153 1.00 0.00 C ATOM 0 H THR A 53 9.166 -1.000 -0.413 1.00 0.00 H new ATOM 0 HA THR A 53 9.359 1.378 -2.228 1.00 0.00 H new ATOM 0 HB THR A 53 7.110 -0.594 -1.528 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.423 -1.908 -2.593 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.132 0.169 -3.671 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.337 1.529 -2.542 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.484 1.306 -3.885 1.00 0.00 H new ATOM 874 N THR A 54 7.526 1.328 0.527 1.00 0.00 N ATOM 875 CA THR A 54 6.822 2.281 1.461 1.00 0.00 C ATOM 876 C THR A 54 7.803 3.359 1.950 1.00 0.00 C ATOM 877 O THR A 54 7.447 4.518 2.053 1.00 0.00 O ATOM 878 CB THR A 54 6.314 1.449 2.651 1.00 0.00 C ATOM 879 OG1 THR A 54 7.398 0.724 3.217 1.00 0.00 O ATOM 880 CG2 THR A 54 5.239 0.473 2.171 1.00 0.00 C ATOM 0 H THR A 54 7.551 0.355 0.831 1.00 0.00 H new ATOM 0 HA THR A 54 5.996 2.783 0.957 1.00 0.00 H new ATOM 0 HB THR A 54 5.888 2.112 3.404 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.496 -0.134 2.753 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.880 -0.116 3.015 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.409 1.031 1.738 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.662 -0.192 1.418 1.00 0.00 H new ATOM 888 N ALA A 55 9.034 2.993 2.250 1.00 0.00 N ATOM 889 CA ALA A 55 10.021 4.029 2.732 1.00 0.00 C ATOM 890 C ALA A 55 10.226 5.103 1.650 1.00 0.00 C ATOM 891 O ALA A 55 10.319 6.277 1.952 1.00 0.00 O ATOM 892 CB ALA A 55 11.343 3.292 2.999 1.00 0.00 C ATOM 0 H ALA A 55 9.395 2.041 2.185 1.00 0.00 H new ATOM 0 HA ALA A 55 9.660 4.525 3.633 1.00 0.00 H new ATOM 0 HB1 ALA A 55 12.091 4.002 3.351 1.00 0.00 H new ATOM 0 HB2 ALA A 55 11.185 2.525 3.758 1.00 0.00 H new ATOM 0 HB3 ALA A 55 11.692 2.825 2.078 1.00 0.00 H new ATOM 898 N ALA A 56 10.299 4.714 0.390 1.00 0.00 N ATOM 899 CA ALA A 56 10.502 5.737 -0.705 1.00 0.00 C ATOM 900 C ALA A 56 9.470 6.879 -0.601 1.00 0.00 C ATOM 901 O ALA A 56 9.766 8.009 -0.943 1.00 0.00 O ATOM 902 CB ALA A 56 10.321 4.994 -2.039 1.00 0.00 C ATOM 0 H ALA A 56 10.228 3.747 0.074 1.00 0.00 H new ATOM 0 HA ALA A 56 11.491 6.188 -0.623 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.458 5.691 -2.865 1.00 0.00 H new ATOM 0 HB2 ALA A 56 11.058 4.194 -2.113 1.00 0.00 H new ATOM 0 HB3 ALA A 56 9.318 4.569 -2.086 1.00 0.00 H new ATOM 908 N PHE A 57 8.265 6.603 -0.135 1.00 0.00 N ATOM 909 CA PHE A 57 7.240 7.700 -0.023 1.00 0.00 C ATOM 910 C PHE A 57 7.330 8.391 1.350 1.00 0.00 C ATOM 911 O PHE A 57 7.121 9.585 1.452 1.00 0.00 O ATOM 912 CB PHE A 57 5.870 7.028 -0.193 1.00 0.00 C ATOM 913 CG PHE A 57 5.734 6.514 -1.606 1.00 0.00 C ATOM 914 CD1 PHE A 57 5.779 5.138 -1.858 1.00 0.00 C ATOM 915 CD2 PHE A 57 5.562 7.414 -2.665 1.00 0.00 C ATOM 916 CE1 PHE A 57 5.653 4.661 -3.168 1.00 0.00 C ATOM 917 CE2 PHE A 57 5.435 6.938 -3.975 1.00 0.00 C ATOM 918 CZ PHE A 57 5.480 5.561 -4.227 1.00 0.00 C ATOM 0 H PHE A 57 7.952 5.680 0.168 1.00 0.00 H new ATOM 0 HA PHE A 57 7.404 8.468 -0.779 1.00 0.00 H new ATOM 0 HB2 PHE A 57 5.765 6.207 0.516 1.00 0.00 H new ATOM 0 HB3 PHE A 57 5.074 7.740 0.025 1.00 0.00 H new ATOM 0 HD1 PHE A 57 5.911 4.444 -1.041 1.00 0.00 H new ATOM 0 HD2 PHE A 57 5.527 8.476 -2.471 1.00 0.00 H new ATOM 0 HE1 PHE A 57 5.689 3.599 -3.362 1.00 0.00 H new ATOM 0 HE2 PHE A 57 5.302 7.632 -4.791 1.00 0.00 H new ATOM 0 HZ PHE A 57 5.381 5.193 -5.238 1.00 0.00 H new ATOM 928 N GLN A 58 7.639 7.662 2.405 1.00 0.00 N ATOM 929 CA GLN A 58 7.735 8.310 3.755 1.00 0.00 C ATOM 930 C GLN A 58 9.208 8.559 4.120 1.00 0.00 C ATOM 931 O GLN A 58 9.618 9.689 4.306 1.00 0.00 O ATOM 932 CB GLN A 58 7.097 7.324 4.741 1.00 0.00 C ATOM 933 CG GLN A 58 5.579 7.323 4.554 1.00 0.00 C ATOM 934 CD GLN A 58 4.934 6.398 5.594 1.00 0.00 C ATOM 935 OE1 GLN A 58 5.538 5.429 6.011 1.00 0.00 O ATOM 936 NE2 GLN A 58 3.727 6.653 6.038 1.00 0.00 N ATOM 0 H GLN A 58 7.826 6.659 2.388 1.00 0.00 H new ATOM 0 HA GLN A 58 7.230 9.276 3.775 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.494 6.322 4.578 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.348 7.604 5.764 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.189 8.335 4.660 1.00 0.00 H new ATOM 0 HG3 GLN A 58 5.326 6.988 3.548 1.00 0.00 H new ATOM 0 HE21 GLN A 58 3.217 7.465 5.691 1.00 0.00 H new ATOM 0 HE22 GLN A 58 3.298 6.039 6.731 1.00 0.00 H new ATOM 945 N GLN A 59 10.011 7.516 4.226 1.00 0.00 N ATOM 946 CA GLN A 59 11.459 7.701 4.580 1.00 0.00 C ATOM 947 C GLN A 59 11.605 8.545 5.860 1.00 0.00 C ATOM 948 O GLN A 59 12.466 9.400 5.945 1.00 0.00 O ATOM 949 CB GLN A 59 12.080 8.429 3.384 1.00 0.00 C ATOM 950 CG GLN A 59 13.607 8.358 3.476 1.00 0.00 C ATOM 951 CD GLN A 59 14.118 7.180 2.637 1.00 0.00 C ATOM 952 OE1 GLN A 59 13.788 6.043 2.911 1.00 0.00 O ATOM 953 NE2 GLN A 59 14.914 7.400 1.619 1.00 0.00 N ATOM 0 H GLN A 59 9.723 6.548 4.082 1.00 0.00 H new ATOM 0 HA GLN A 59 11.950 6.748 4.776 1.00 0.00 H new ATOM 0 HB2 GLN A 59 11.740 7.976 2.453 1.00 0.00 H new ATOM 0 HB3 GLN A 59 11.754 9.469 3.369 1.00 0.00 H new ATOM 0 HG2 GLN A 59 14.047 9.289 3.119 1.00 0.00 H new ATOM 0 HG3 GLN A 59 13.914 8.238 4.515 1.00 0.00 H new ATOM 0 HE21 GLN A 59 15.193 8.353 1.386 1.00 0.00 H new ATOM 0 HE22 GLN A 59 15.254 6.618 1.060 1.00 0.00 H new ATOM 962 N GLY A 60 10.772 8.313 6.855 1.00 0.00 N ATOM 963 CA GLY A 60 10.873 9.106 8.115 1.00 0.00 C ATOM 964 C GLY A 60 9.465 9.457 8.616 1.00 0.00 C ATOM 965 O GLY A 60 9.082 9.082 9.708 1.00 0.00 O ATOM 0 H GLY A 60 10.032 7.611 6.843 1.00 0.00 H new ATOM 0 HA2 GLY A 60 11.408 8.535 8.874 1.00 0.00 H new ATOM 0 HA3 GLY A 60 11.445 10.017 7.939 1.00 0.00 H new ATOM 969 N LYS A 61 8.686 10.176 7.830 1.00 0.00 N ATOM 970 CA LYS A 61 7.308 10.542 8.274 1.00 0.00 C ATOM 971 C LYS A 61 6.269 9.914 7.340 1.00 0.00 C ATOM 972 O LYS A 61 6.164 10.367 6.212 1.00 0.00 O ATOM 973 CB LYS A 61 7.254 12.068 8.185 1.00 0.00 C ATOM 974 CG LYS A 61 7.511 12.672 9.568 1.00 0.00 C ATOM 975 CD LYS A 61 8.994 13.026 9.705 1.00 0.00 C ATOM 976 CE LYS A 61 9.274 13.512 11.129 1.00 0.00 C ATOM 977 NZ LYS A 61 8.668 14.871 11.197 1.00 0.00 N ATOM 978 OXT LYS A 61 5.596 8.991 7.770 1.00 0.00 O ATOM 0 H LYS A 61 8.950 10.520 6.907 1.00 0.00 H new ATOM 0 HA LYS A 61 7.090 10.185 9.280 1.00 0.00 H new ATOM 0 HB2 LYS A 61 7.999 12.428 7.476 1.00 0.00 H new ATOM 0 HB3 LYS A 61 6.280 12.387 7.813 1.00 0.00 H new ATOM 0 HG2 LYS A 61 6.899 13.564 9.706 1.00 0.00 H new ATOM 0 HG3 LYS A 61 7.222 11.964 10.345 1.00 0.00 H new ATOM 0 HD2 LYS A 61 9.609 12.155 9.479 1.00 0.00 H new ATOM 0 HD3 LYS A 61 9.262 13.800 8.986 1.00 0.00 H new ATOM 0 HE2 LYS A 61 8.831 12.845 11.868 1.00 0.00 H new ATOM 0 HE3 LYS A 61 10.345 13.546 11.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 9.203 15.456 11.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 8.697 15.312 10.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 7.680 14.795 11.513 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.755 2.094 -0.212 1.00 0.00 ZN