USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 491 hydrogens (4 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LEU N :NH3+ -178:sc= 0.299 (180deg=0.293) USER MOD Single : A 2 LYS NZ :NH3+ 176:sc= -0.0382 (180deg=-0.0623) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0131) USER MOD Single : A 19 ASN : amide:sc= -4.63! C(o=-4.6!,f=-7.1!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 168:sc= 0 (180deg=-0.0753) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0176) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.0234 USER MOD Single : A 46 SER OG : rot 145:sc= 1.09 USER MOD Single : A 50 LYS NZ :NH3+ -162:sc= 1.19 (180deg=0.957) USER MOD Single : A 51 TYR OH : rot 89:sc= 1.44 USER MOD Single : A 55 ASN :FLIP amide:sc= -0.233 F(o=-0.89,f=-0.23) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.359 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -2.69! C(o=-2.7!,f=-7.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.672 8.112 9.988 1.00 0.00 N ATOM 2 CA LEU A 1 -3.924 8.070 8.558 1.00 0.00 C ATOM 3 C LEU A 1 -2.668 7.576 7.838 1.00 0.00 C ATOM 4 O LEU A 1 -2.173 8.232 6.923 1.00 0.00 O ATOM 5 CB LEU A 1 -4.423 9.428 8.061 1.00 0.00 C ATOM 6 CG LEU A 1 -5.694 9.960 8.727 1.00 0.00 C ATOM 7 CD1 LEU A 1 -6.059 11.343 8.184 1.00 0.00 C ATOM 8 CD2 LEU A 1 -6.846 8.964 8.582 1.00 0.00 C ATOM 0 H1 LEU A 1 -4.535 8.415 10.484 1.00 0.00 H new ATOM 0 H2 LEU A 1 -3.396 7.166 10.320 1.00 0.00 H new ATOM 0 H3 LEU A 1 -2.905 8.785 10.186 1.00 0.00 H new ATOM 0 HA LEU A 1 -4.721 7.362 8.333 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -3.628 10.160 8.204 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -4.601 9.357 6.988 1.00 0.00 H new ATOM 0 HG LEU A 1 -5.500 10.074 9.793 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -6.966 11.698 8.674 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -5.243 12.038 8.382 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -6.228 11.279 7.109 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -7.737 9.366 9.064 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -7.050 8.795 7.525 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -6.573 8.020 9.054 1.00 0.00 H new ATOM 20 N LYS A 2 -2.187 6.422 8.279 1.00 0.00 N ATOM 21 CA LYS A 2 -0.998 5.832 7.688 1.00 0.00 C ATOM 22 C LYS A 2 -1.370 4.507 7.019 1.00 0.00 C ATOM 23 O LYS A 2 -1.773 3.560 7.692 1.00 0.00 O ATOM 24 CB LYS A 2 0.112 5.704 8.733 1.00 0.00 C ATOM 25 CG LYS A 2 -0.400 5.005 9.994 1.00 0.00 C ATOM 26 CD LYS A 2 0.761 4.575 10.892 1.00 0.00 C ATOM 27 CE LYS A 2 1.044 3.079 10.744 1.00 0.00 C ATOM 28 NZ LYS A 2 1.520 2.775 9.376 1.00 0.00 N ATOM 0 H LYS A 2 -2.599 5.880 9.039 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.597 6.481 6.909 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.947 5.142 8.315 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.491 6.693 8.990 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.060 5.676 10.543 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.992 4.133 9.716 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.654 5.145 10.635 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.525 4.803 11.931 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.793 2.771 11.473 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.139 2.509 10.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.772 1.768 9.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.767 2.988 8.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.356 3.355 9.162 1.00 0.00 H new ATOM 42 N CYS A 3 -1.220 4.482 5.703 1.00 0.00 N ATOM 43 CA CYS A 3 -1.534 3.289 4.936 1.00 0.00 C ATOM 44 C CYS A 3 -0.220 2.627 4.516 1.00 0.00 C ATOM 45 O CYS A 3 0.793 3.303 4.349 1.00 0.00 O ATOM 46 CB CYS A 3 -2.423 3.608 3.732 1.00 0.00 C ATOM 47 SG CYS A 3 -3.979 4.482 4.137 1.00 0.00 S ATOM 0 H CYS A 3 -0.885 5.270 5.148 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.106 2.597 5.554 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.854 4.216 3.029 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.668 2.676 3.222 1.00 0.00 H new ATOM 52 N LYS A 4 -0.281 1.313 4.358 1.00 0.00 N ATOM 53 CA LYS A 4 0.892 0.553 3.961 1.00 0.00 C ATOM 54 C LYS A 4 0.800 0.225 2.469 1.00 0.00 C ATOM 55 O LYS A 4 -0.293 0.156 1.911 1.00 0.00 O ATOM 56 CB LYS A 4 1.059 -0.680 4.852 1.00 0.00 C ATOM 57 CG LYS A 4 1.442 -0.277 6.278 1.00 0.00 C ATOM 58 CD LYS A 4 1.481 -1.498 7.200 1.00 0.00 C ATOM 59 CE LYS A 4 2.678 -2.394 6.873 1.00 0.00 C ATOM 60 NZ LYS A 4 2.842 -3.437 7.910 1.00 0.00 N ATOM 0 H LYS A 4 -1.124 0.756 4.498 1.00 0.00 H new ATOM 0 HA LYS A 4 1.796 1.145 4.103 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.130 -1.250 4.868 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.826 -1.333 4.436 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.417 0.211 6.273 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.724 0.449 6.660 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.539 -1.172 8.239 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.557 -2.067 7.095 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.535 -2.861 5.898 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.584 -1.791 6.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.658 -4.036 7.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.000 -2.986 8.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.983 -4.022 7.952 1.00 0.00 H new ATOM 74 N LYS A 5 1.964 0.031 1.866 1.00 0.00 N ATOM 75 CA LYS A 5 2.029 -0.288 0.450 1.00 0.00 C ATOM 76 C LYS A 5 2.499 -1.734 0.279 1.00 0.00 C ATOM 77 O LYS A 5 2.572 -2.487 1.249 1.00 0.00 O ATOM 78 CB LYS A 5 2.897 0.732 -0.289 1.00 0.00 C ATOM 79 CG LYS A 5 2.469 2.162 0.047 1.00 0.00 C ATOM 80 CD LYS A 5 1.293 2.603 -0.827 1.00 0.00 C ATOM 81 CE LYS A 5 1.786 3.232 -2.131 1.00 0.00 C ATOM 82 NZ LYS A 5 0.642 3.572 -3.007 1.00 0.00 N ATOM 0 H LYS A 5 2.869 0.089 2.332 1.00 0.00 H new ATOM 0 HA LYS A 5 1.040 -0.218 -0.003 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.943 0.589 -0.018 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.821 0.569 -1.364 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.188 2.224 1.098 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.309 2.841 -0.099 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.659 1.745 -1.050 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.679 3.320 -0.282 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.364 4.130 -1.913 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.453 2.541 -2.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.994 3.998 -3.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.107 2.709 -3.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.021 4.249 -2.520 1.00 0.00 H new ATOM 96 N LEU A 6 2.806 -2.080 -0.963 1.00 0.00 N ATOM 97 CA LEU A 6 3.267 -3.422 -1.274 1.00 0.00 C ATOM 98 C LEU A 6 4.793 -3.471 -1.167 1.00 0.00 C ATOM 99 O LEU A 6 5.439 -2.440 -0.984 1.00 0.00 O ATOM 100 CB LEU A 6 2.732 -3.871 -2.635 1.00 0.00 C ATOM 101 CG LEU A 6 1.383 -4.592 -2.621 1.00 0.00 C ATOM 102 CD1 LEU A 6 0.230 -3.605 -2.817 1.00 0.00 C ATOM 103 CD2 LEU A 6 1.353 -5.720 -3.654 1.00 0.00 C ATOM 0 H LEU A 6 2.744 -1.454 -1.766 1.00 0.00 H new ATOM 0 HA LEU A 6 2.873 -4.136 -0.551 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.646 -2.994 -3.277 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.469 -4.530 -3.093 1.00 0.00 H new ATOM 0 HG LEU A 6 1.252 -5.049 -1.640 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.717 -4.144 -2.803 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.240 -2.869 -2.013 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.344 -3.098 -3.775 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.383 -6.216 -3.623 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.518 -5.307 -4.649 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.137 -6.442 -3.427 1.00 0.00 H new ATOM 115 N VAL A 7 5.324 -4.678 -1.286 1.00 0.00 N ATOM 116 CA VAL A 7 6.762 -4.875 -1.206 1.00 0.00 C ATOM 117 C VAL A 7 7.467 -3.791 -2.024 1.00 0.00 C ATOM 118 O VAL A 7 7.035 -3.462 -3.128 1.00 0.00 O ATOM 119 CB VAL A 7 7.122 -6.292 -1.654 1.00 0.00 C ATOM 120 CG1 VAL A 7 6.722 -6.525 -3.112 1.00 0.00 C ATOM 121 CG2 VAL A 7 8.612 -6.572 -1.443 1.00 0.00 C ATOM 0 H VAL A 7 4.785 -5.530 -1.437 1.00 0.00 H new ATOM 0 HA VAL A 7 7.104 -4.778 -0.176 1.00 0.00 H new ATOM 0 HB VAL A 7 6.559 -6.991 -1.036 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.989 -7.540 -3.405 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.646 -6.387 -3.221 1.00 0.00 H new ATOM 0 HG13 VAL A 7 7.245 -5.814 -3.751 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.841 -7.586 -1.770 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.201 -5.862 -2.023 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.856 -6.467 -0.386 1.00 0.00 H new ATOM 131 N PRO A 8 8.569 -3.253 -1.436 1.00 0.00 N ATOM 132 CA PRO A 8 9.013 -3.700 -0.127 1.00 0.00 C ATOM 133 C PRO A 8 8.110 -3.144 0.977 1.00 0.00 C ATOM 134 O PRO A 8 7.356 -2.200 0.750 1.00 0.00 O ATOM 135 CB PRO A 8 10.451 -3.222 -0.015 1.00 0.00 C ATOM 136 CG PRO A 8 10.611 -2.131 -1.061 1.00 0.00 C ATOM 137 CD PRO A 8 9.419 -2.208 -2.001 1.00 0.00 C ATOM 0 HA PRO A 8 8.957 -4.782 -0.010 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.658 -2.838 0.984 1.00 0.00 H new ATOM 0 HB3 PRO A 8 11.149 -4.040 -0.194 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.660 -1.151 -0.586 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.541 -2.265 -1.613 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.893 -1.255 -2.053 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.730 -2.456 -3.016 1.00 0.00 H new ATOM 145 N LEU A 9 8.218 -3.754 2.148 1.00 0.00 N ATOM 146 CA LEU A 9 7.421 -3.333 3.287 1.00 0.00 C ATOM 147 C LEU A 9 7.768 -1.885 3.639 1.00 0.00 C ATOM 148 O LEU A 9 8.720 -1.632 4.376 1.00 0.00 O ATOM 149 CB LEU A 9 7.596 -4.308 4.454 1.00 0.00 C ATOM 150 CG LEU A 9 6.495 -4.286 5.517 1.00 0.00 C ATOM 151 CD1 LEU A 9 6.615 -5.489 6.454 1.00 0.00 C ATOM 152 CD2 LEU A 9 6.498 -2.961 6.282 1.00 0.00 C ATOM 0 H LEU A 9 8.846 -4.537 2.332 1.00 0.00 H new ATOM 0 HA LEU A 9 6.360 -3.356 3.039 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.664 -5.318 4.050 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.548 -4.094 4.941 1.00 0.00 H new ATOM 0 HG LEU A 9 5.532 -4.364 5.013 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.821 -5.450 7.200 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.526 -6.410 5.877 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.584 -5.466 6.953 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.706 -2.972 7.031 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.461 -2.827 6.774 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.329 -2.139 5.587 1.00 0.00 H new ATOM 164 N PHE A 10 6.976 -0.972 3.095 1.00 0.00 N ATOM 165 CA PHE A 10 7.188 0.445 3.342 1.00 0.00 C ATOM 166 C PHE A 10 5.874 1.140 3.704 1.00 0.00 C ATOM 167 O PHE A 10 4.857 0.935 3.045 1.00 0.00 O ATOM 168 CB PHE A 10 7.731 1.049 2.046 1.00 0.00 C ATOM 169 CG PHE A 10 7.828 2.575 2.064 1.00 0.00 C ATOM 170 CD1 PHE A 10 8.661 3.193 2.944 1.00 0.00 C ATOM 171 CD2 PHE A 10 7.083 3.315 1.199 1.00 0.00 C ATOM 172 CE1 PHE A 10 8.752 4.610 2.961 1.00 0.00 C ATOM 173 CE2 PHE A 10 7.173 4.732 1.216 1.00 0.00 C ATOM 174 CZ PHE A 10 8.006 5.350 2.096 1.00 0.00 C ATOM 0 H PHE A 10 6.187 -1.186 2.485 1.00 0.00 H new ATOM 0 HA PHE A 10 7.880 0.579 4.173 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.720 0.635 1.851 1.00 0.00 H new ATOM 0 HB3 PHE A 10 7.089 0.746 1.219 1.00 0.00 H new ATOM 0 HD1 PHE A 10 9.253 2.606 3.630 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.423 2.824 0.499 1.00 0.00 H new ATOM 0 HE1 PHE A 10 9.413 5.100 3.660 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.580 5.319 0.530 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.075 6.428 2.108 1.00 0.00 H new ATOM 184 N SER A 11 5.939 1.949 4.752 1.00 0.00 N ATOM 185 CA SER A 11 4.767 2.676 5.209 1.00 0.00 C ATOM 186 C SER A 11 4.785 4.101 4.652 1.00 0.00 C ATOM 187 O SER A 11 5.847 4.706 4.518 1.00 0.00 O ATOM 188 CB SER A 11 4.699 2.705 6.737 1.00 0.00 C ATOM 189 OG SER A 11 5.866 3.286 7.313 1.00 0.00 O ATOM 0 H SER A 11 6.785 2.117 5.297 1.00 0.00 H new ATOM 0 HA SER A 11 3.880 2.160 4.842 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.821 3.270 7.050 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.576 1.690 7.114 1.00 0.00 H new ATOM 0 HG SER A 11 5.783 3.287 8.289 1.00 0.00 H new ATOM 195 N LYS A 12 3.595 4.596 4.342 1.00 0.00 N ATOM 196 CA LYS A 12 3.461 5.938 3.802 1.00 0.00 C ATOM 197 C LYS A 12 2.159 6.560 4.312 1.00 0.00 C ATOM 198 O LYS A 12 1.098 5.943 4.229 1.00 0.00 O ATOM 199 CB LYS A 12 3.576 5.916 2.276 1.00 0.00 C ATOM 200 CG LYS A 12 3.458 7.327 1.697 1.00 0.00 C ATOM 201 CD LYS A 12 4.721 8.143 1.981 1.00 0.00 C ATOM 202 CE LYS A 12 4.699 9.470 1.219 1.00 0.00 C ATOM 203 NZ LYS A 12 5.912 10.262 1.522 1.00 0.00 N ATOM 0 H LYS A 12 2.716 4.092 4.455 1.00 0.00 H new ATOM 0 HA LYS A 12 4.276 6.572 4.150 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.531 5.479 1.986 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.795 5.281 1.858 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.292 7.270 0.621 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.592 7.829 2.127 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.801 8.335 3.051 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.602 7.569 1.693 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.640 9.280 0.147 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.809 10.038 1.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.881 11.159 0.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.952 10.459 2.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.757 9.725 1.240 1.00 0.00 H new ATOM 217 N THR A 13 2.283 7.774 4.828 1.00 0.00 N ATOM 218 CA THR A 13 1.129 8.486 5.351 1.00 0.00 C ATOM 219 C THR A 13 0.375 9.184 4.218 1.00 0.00 C ATOM 220 O THR A 13 0.960 9.960 3.463 1.00 0.00 O ATOM 221 CB THR A 13 1.619 9.446 6.437 1.00 0.00 C ATOM 222 OG1 THR A 13 2.243 8.596 7.395 1.00 0.00 O ATOM 223 CG2 THR A 13 0.467 10.094 7.208 1.00 0.00 C ATOM 0 H THR A 13 3.165 8.283 4.895 1.00 0.00 H new ATOM 0 HA THR A 13 0.412 7.800 5.802 1.00 0.00 H new ATOM 0 HB THR A 13 2.235 10.223 5.984 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.591 9.137 8.134 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.869 10.766 7.966 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.160 10.659 6.518 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.130 9.319 7.689 1.00 0.00 H new ATOM 231 N CYS A 14 -0.913 8.884 4.134 1.00 0.00 N ATOM 232 CA CYS A 14 -1.754 9.473 3.106 1.00 0.00 C ATOM 233 C CYS A 14 -1.664 10.996 3.226 1.00 0.00 C ATOM 234 O CYS A 14 -2.005 11.561 4.264 1.00 0.00 O ATOM 235 CB CYS A 14 -3.198 8.977 3.202 1.00 0.00 C ATOM 236 SG CYS A 14 -3.391 7.159 3.129 1.00 0.00 S ATOM 0 H CYS A 14 -1.395 8.240 4.762 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.399 9.165 2.122 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.630 9.337 4.136 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.775 9.422 2.392 1.00 0.00 H new ATOM 241 N PRO A 15 -1.191 11.633 2.122 1.00 0.00 N ATOM 242 CA PRO A 15 -1.052 13.079 2.094 1.00 0.00 C ATOM 243 C PRO A 15 -2.415 13.758 1.944 1.00 0.00 C ATOM 244 O PRO A 15 -3.410 13.100 1.644 1.00 0.00 O ATOM 245 CB PRO A 15 -0.117 13.362 0.930 1.00 0.00 C ATOM 246 CG PRO A 15 -0.136 12.112 0.066 1.00 0.00 C ATOM 247 CD PRO A 15 -0.777 10.996 0.875 1.00 0.00 C ATOM 0 HA PRO A 15 -0.644 13.480 3.022 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.450 14.232 0.365 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.892 13.578 1.283 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.698 12.290 -0.851 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.876 11.837 -0.229 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.629 10.564 0.349 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.072 10.185 1.059 1.00 0.00 H new ATOM 255 N ALA A 16 -2.417 15.065 2.160 1.00 0.00 N ATOM 256 CA ALA A 16 -3.641 15.840 2.053 1.00 0.00 C ATOM 257 C ALA A 16 -4.424 15.381 0.822 1.00 0.00 C ATOM 258 O ALA A 16 -3.860 15.250 -0.264 1.00 0.00 O ATOM 259 CB ALA A 16 -3.299 17.331 2.004 1.00 0.00 C ATOM 0 H ALA A 16 -1.590 15.607 2.409 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.274 15.679 2.925 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.217 17.913 1.924 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.769 17.613 2.914 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.666 17.531 1.139 1.00 0.00 H new ATOM 265 N GLY A 17 -5.712 15.148 1.031 1.00 0.00 N ATOM 266 CA GLY A 17 -6.578 14.706 -0.048 1.00 0.00 C ATOM 267 C GLY A 17 -7.102 13.293 0.213 1.00 0.00 C ATOM 268 O GLY A 17 -8.280 13.014 -0.005 1.00 0.00 O ATOM 0 H GLY A 17 -6.176 15.257 1.933 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.416 15.395 -0.152 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.030 14.726 -0.990 1.00 0.00 H new ATOM 272 N LYS A 18 -6.202 12.439 0.678 1.00 0.00 N ATOM 273 CA LYS A 18 -6.559 11.061 0.971 1.00 0.00 C ATOM 274 C LYS A 18 -6.372 10.798 2.467 1.00 0.00 C ATOM 275 O LYS A 18 -5.398 11.253 3.064 1.00 0.00 O ATOM 276 CB LYS A 18 -5.773 10.101 0.075 1.00 0.00 C ATOM 277 CG LYS A 18 -4.317 10.551 -0.066 1.00 0.00 C ATOM 278 CD LYS A 18 -4.151 11.509 -1.247 1.00 0.00 C ATOM 279 CE LYS A 18 -3.517 10.799 -2.444 1.00 0.00 C ATOM 280 NZ LYS A 18 -4.430 9.762 -2.975 1.00 0.00 N ATOM 0 H LYS A 18 -5.226 12.675 0.859 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.610 10.883 0.744 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.808 9.096 0.494 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.239 10.052 -0.909 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.994 11.041 0.852 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.676 9.681 -0.206 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.123 11.912 -1.532 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.530 12.354 -0.950 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.288 11.524 -3.225 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.573 10.343 -2.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.014 9.336 -3.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.574 9.025 -2.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.345 10.195 -3.216 1.00 0.00 H new ATOM 294 N ASN A 19 -7.322 10.065 3.029 1.00 0.00 N ATOM 295 CA ASN A 19 -7.275 9.736 4.444 1.00 0.00 C ATOM 296 C ASN A 19 -7.865 8.342 4.659 1.00 0.00 C ATOM 297 O ASN A 19 -8.243 7.989 5.775 1.00 0.00 O ATOM 298 CB ASN A 19 -8.096 10.730 5.268 1.00 0.00 C ATOM 299 CG ASN A 19 -7.399 12.090 5.342 1.00 0.00 C ATOM 300 OD1 ASN A 19 -6.198 12.211 5.164 1.00 0.00 O ATOM 301 ND2 ASN A 19 -8.217 13.103 5.613 1.00 0.00 N ATOM 0 H ASN A 19 -8.129 9.690 2.530 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.234 9.775 4.765 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.084 10.848 4.823 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.244 10.338 6.274 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.848 14.051 5.683 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.213 12.931 5.751 1.00 0.00 H new ATOM 308 N LEU A 20 -7.926 7.586 3.572 1.00 0.00 N ATOM 309 CA LEU A 20 -8.464 6.237 3.628 1.00 0.00 C ATOM 310 C LEU A 20 -7.497 5.278 2.931 1.00 0.00 C ATOM 311 O LEU A 20 -6.699 5.695 2.094 1.00 0.00 O ATOM 312 CB LEU A 20 -9.883 6.202 3.056 1.00 0.00 C ATOM 313 CG LEU A 20 -10.929 7.026 3.809 1.00 0.00 C ATOM 314 CD1 LEU A 20 -12.143 7.312 2.923 1.00 0.00 C ATOM 315 CD2 LEU A 20 -11.325 6.344 5.120 1.00 0.00 C ATOM 0 H LEU A 20 -7.612 7.882 2.648 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.553 5.905 4.662 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.847 6.553 2.025 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.217 5.165 3.029 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.485 7.987 4.067 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -12.871 7.899 3.482 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -11.827 7.870 2.042 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.597 6.371 2.613 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.070 6.951 5.635 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -11.743 5.360 4.907 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.445 6.234 5.753 1.00 0.00 H new ATOM 327 N CYS A 21 -7.600 4.010 3.303 1.00 0.00 N ATOM 328 CA CYS A 21 -6.745 2.988 2.725 1.00 0.00 C ATOM 329 C CYS A 21 -7.602 2.100 1.820 1.00 0.00 C ATOM 330 O CYS A 21 -8.710 1.716 2.191 1.00 0.00 O ATOM 331 CB CYS A 21 -6.024 2.177 3.803 1.00 0.00 C ATOM 332 SG CYS A 21 -5.190 3.178 5.088 1.00 0.00 S ATOM 0 H CYS A 21 -8.263 3.668 3.998 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.961 3.459 2.133 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.746 1.519 4.287 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.283 1.538 3.322 1.00 0.00 H new ATOM 337 N TYR A 22 -7.056 1.800 0.651 1.00 0.00 N ATOM 338 CA TYR A 22 -7.756 0.965 -0.310 1.00 0.00 C ATOM 339 C TYR A 22 -6.986 -0.331 -0.574 1.00 0.00 C ATOM 340 O TYR A 22 -5.757 -0.328 -0.623 1.00 0.00 O ATOM 341 CB TYR A 22 -7.823 1.777 -1.605 1.00 0.00 C ATOM 342 CG TYR A 22 -6.638 1.548 -2.545 1.00 0.00 C ATOM 343 CD1 TYR A 22 -6.499 0.339 -3.197 1.00 0.00 C ATOM 344 CD2 TYR A 22 -5.709 2.549 -2.741 1.00 0.00 C ATOM 345 CE1 TYR A 22 -5.383 0.123 -4.082 1.00 0.00 C ATOM 346 CE2 TYR A 22 -4.594 2.333 -3.626 1.00 0.00 C ATOM 347 CZ TYR A 22 -4.486 1.131 -4.253 1.00 0.00 C ATOM 348 OH TYR A 22 -3.432 0.927 -5.089 1.00 0.00 O ATOM 0 H TYR A 22 -6.136 2.120 0.347 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.743 0.694 0.065 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.744 1.527 -2.131 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.876 2.837 -1.355 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.226 -0.444 -3.044 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.818 3.495 -2.231 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.261 -0.818 -4.598 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.860 3.108 -3.788 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.874 1.732 -5.115 1.00 0.00 H new ATOM 358 N LYS A 23 -7.742 -1.407 -0.736 1.00 0.00 N ATOM 359 CA LYS A 23 -7.146 -2.707 -0.993 1.00 0.00 C ATOM 360 C LYS A 23 -7.989 -3.454 -2.028 1.00 0.00 C ATOM 361 O LYS A 23 -9.135 -3.813 -1.759 1.00 0.00 O ATOM 362 CB LYS A 23 -6.954 -3.477 0.315 1.00 0.00 C ATOM 363 CG LYS A 23 -8.175 -4.348 0.623 1.00 0.00 C ATOM 364 CD LYS A 23 -8.082 -4.944 2.029 1.00 0.00 C ATOM 365 CE LYS A 23 -9.072 -6.098 2.201 1.00 0.00 C ATOM 366 NZ LYS A 23 -8.960 -6.679 3.558 1.00 0.00 N ATOM 0 H LYS A 23 -8.761 -1.405 -0.694 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.149 -2.591 -1.417 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.064 -4.103 0.245 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.787 -2.776 1.133 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.083 -3.751 0.536 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.249 -5.150 -0.112 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.068 -5.300 2.211 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.286 -4.171 2.770 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.088 -5.741 2.035 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.878 -6.866 1.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.639 -7.461 3.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.995 -7.038 3.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.168 -5.947 4.267 1.00 0.00 H new ATOM 380 N MET A 24 -7.390 -3.666 -3.191 1.00 0.00 N ATOM 381 CA MET A 24 -8.072 -4.364 -4.268 1.00 0.00 C ATOM 382 C MET A 24 -7.610 -5.820 -4.357 1.00 0.00 C ATOM 383 O MET A 24 -6.414 -6.101 -4.294 1.00 0.00 O ATOM 384 CB MET A 24 -7.788 -3.657 -5.595 1.00 0.00 C ATOM 385 CG MET A 24 -8.527 -4.338 -6.748 1.00 0.00 C ATOM 386 SD MET A 24 -7.658 -4.057 -8.281 1.00 0.00 S ATOM 387 CE MET A 24 -6.386 -5.303 -8.149 1.00 0.00 C ATOM 0 H MET A 24 -6.440 -3.367 -3.411 1.00 0.00 H new ATOM 0 HA MET A 24 -9.142 -4.354 -4.062 1.00 0.00 H new ATOM 0 HB2 MET A 24 -8.095 -2.613 -5.528 1.00 0.00 H new ATOM 0 HB3 MET A 24 -6.716 -3.662 -5.792 1.00 0.00 H new ATOM 0 HG2 MET A 24 -8.608 -5.408 -6.557 1.00 0.00 H new ATOM 0 HG3 MET A 24 -9.543 -3.949 -6.820 1.00 0.00 H new ATOM 0 HE1 MET A 24 -5.883 -5.413 -9.110 1.00 0.00 H new ATOM 0 HE2 MET A 24 -5.661 -5.004 -7.392 1.00 0.00 H new ATOM 0 HE3 MET A 24 -6.836 -6.254 -7.864 1.00 0.00 H new ATOM 397 N PHE A 25 -8.583 -6.708 -4.501 1.00 0.00 N ATOM 398 CA PHE A 25 -8.291 -8.128 -4.599 1.00 0.00 C ATOM 399 C PHE A 25 -9.318 -8.839 -5.483 1.00 0.00 C ATOM 400 O PHE A 25 -10.275 -8.222 -5.948 1.00 0.00 O ATOM 401 CB PHE A 25 -8.373 -8.700 -3.182 1.00 0.00 C ATOM 402 CG PHE A 25 -9.710 -8.446 -2.484 1.00 0.00 C ATOM 403 CD1 PHE A 25 -9.960 -7.239 -1.911 1.00 0.00 C ATOM 404 CD2 PHE A 25 -10.650 -9.429 -2.437 1.00 0.00 C ATOM 405 CE1 PHE A 25 -11.202 -7.003 -1.264 1.00 0.00 C ATOM 406 CE2 PHE A 25 -11.891 -9.193 -1.790 1.00 0.00 C ATOM 407 CZ PHE A 25 -12.141 -7.985 -1.217 1.00 0.00 C ATOM 0 H PHE A 25 -9.574 -6.472 -4.552 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.306 -8.276 -5.041 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.196 -9.775 -3.224 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.573 -8.268 -2.580 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -9.214 -6.459 -1.948 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -10.452 -10.388 -2.892 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.401 -6.044 -0.809 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -12.637 -9.973 -1.753 1.00 0.00 H new ATOM 0 HZ PHE A 25 -13.085 -7.806 -0.725 1.00 0.00 H new ATOM 417 N MET A 26 -9.085 -10.127 -5.688 1.00 0.00 N ATOM 418 CA MET A 26 -9.977 -10.928 -6.508 1.00 0.00 C ATOM 419 C MET A 26 -10.943 -11.736 -5.638 1.00 0.00 C ATOM 420 O MET A 26 -10.529 -12.369 -4.668 1.00 0.00 O ATOM 421 CB MET A 26 -9.154 -11.880 -7.378 1.00 0.00 C ATOM 422 CG MET A 26 -8.795 -11.229 -8.715 1.00 0.00 C ATOM 423 SD MET A 26 -7.119 -10.616 -8.664 1.00 0.00 S ATOM 424 CE MET A 26 -7.046 -9.781 -10.239 1.00 0.00 C ATOM 0 H MET A 26 -8.291 -10.636 -5.300 1.00 0.00 H new ATOM 0 HA MET A 26 -10.560 -10.258 -7.140 1.00 0.00 H new ATOM 0 HB2 MET A 26 -8.243 -12.164 -6.851 1.00 0.00 H new ATOM 0 HB3 MET A 26 -9.718 -12.796 -7.555 1.00 0.00 H new ATOM 0 HG2 MET A 26 -8.902 -11.954 -9.522 1.00 0.00 H new ATOM 0 HG3 MET A 26 -9.484 -10.411 -8.928 1.00 0.00 H new ATOM 0 HE1 MET A 26 -6.059 -9.337 -10.370 1.00 0.00 H new ATOM 0 HE2 MET A 26 -7.231 -10.497 -11.039 1.00 0.00 H new ATOM 0 HE3 MET A 26 -7.803 -8.997 -10.271 1.00 0.00 H new ATOM 434 N VAL A 27 -12.211 -11.689 -6.018 1.00 0.00 N ATOM 435 CA VAL A 27 -13.239 -12.409 -5.285 1.00 0.00 C ATOM 436 C VAL A 27 -12.999 -13.913 -5.424 1.00 0.00 C ATOM 437 O VAL A 27 -13.796 -14.618 -6.041 1.00 0.00 O ATOM 438 CB VAL A 27 -14.625 -11.977 -5.768 1.00 0.00 C ATOM 439 CG1 VAL A 27 -14.862 -12.413 -7.216 1.00 0.00 C ATOM 440 CG2 VAL A 27 -15.720 -12.519 -4.846 1.00 0.00 C ATOM 0 H VAL A 27 -12.550 -11.164 -6.824 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.190 -12.169 -4.223 1.00 0.00 H new ATOM 0 HB VAL A 27 -14.667 -10.888 -5.735 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -15.854 -12.094 -7.534 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -14.110 -11.958 -7.861 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -14.791 -13.498 -7.285 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -16.695 -12.198 -5.211 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -15.678 -13.608 -4.833 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -15.567 -12.138 -3.836 1.00 0.00 H new ATOM 450 N ALA A 28 -11.897 -14.361 -4.840 1.00 0.00 N ATOM 451 CA ALA A 28 -11.543 -15.769 -4.891 1.00 0.00 C ATOM 452 C ALA A 28 -10.600 -16.096 -3.731 1.00 0.00 C ATOM 453 O ALA A 28 -10.748 -17.127 -3.078 1.00 0.00 O ATOM 454 CB ALA A 28 -10.924 -16.091 -6.253 1.00 0.00 C ATOM 0 H ALA A 28 -11.238 -13.774 -4.329 1.00 0.00 H new ATOM 0 HA ALA A 28 -12.431 -16.392 -4.780 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -10.658 -17.147 -6.291 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -11.643 -15.869 -7.041 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -10.029 -15.486 -6.398 1.00 0.00 H new ATOM 460 N ALA A 29 -9.652 -15.197 -3.510 1.00 0.00 N ATOM 461 CA ALA A 29 -8.685 -15.376 -2.440 1.00 0.00 C ATOM 462 C ALA A 29 -8.804 -14.215 -1.451 1.00 0.00 C ATOM 463 O ALA A 29 -8.010 -13.277 -1.492 1.00 0.00 O ATOM 464 CB ALA A 29 -7.281 -15.494 -3.035 1.00 0.00 C ATOM 0 H ALA A 29 -9.533 -14.342 -4.054 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.885 -16.297 -1.892 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.556 -15.628 -2.232 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.241 -16.351 -3.707 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.044 -14.587 -3.590 1.00 0.00 H new ATOM 470 N PRO A 30 -9.829 -14.318 -0.563 1.00 0.00 N ATOM 471 CA PRO A 30 -10.062 -13.287 0.434 1.00 0.00 C ATOM 472 C PRO A 30 -9.032 -13.373 1.562 1.00 0.00 C ATOM 473 O PRO A 30 -9.391 -13.560 2.723 1.00 0.00 O ATOM 474 CB PRO A 30 -11.486 -13.518 0.913 1.00 0.00 C ATOM 475 CG PRO A 30 -11.836 -14.941 0.510 1.00 0.00 C ATOM 476 CD PRO A 30 -10.790 -15.414 -0.486 1.00 0.00 C ATOM 0 HA PRO A 30 -9.949 -12.280 0.032 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.561 -13.388 1.993 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -12.172 -12.803 0.458 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -11.853 -15.592 1.384 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -12.831 -14.978 0.066 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -10.313 -16.336 -0.152 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.235 -15.620 -1.460 1.00 0.00 H new ATOM 484 N HIS A 31 -7.771 -13.231 1.180 1.00 0.00 N ATOM 485 CA HIS A 31 -6.686 -13.290 2.144 1.00 0.00 C ATOM 486 C HIS A 31 -5.447 -12.603 1.565 1.00 0.00 C ATOM 487 O HIS A 31 -4.807 -11.798 2.240 1.00 0.00 O ATOM 488 CB HIS A 31 -6.417 -14.734 2.572 1.00 0.00 C ATOM 489 CG HIS A 31 -5.203 -14.897 3.456 1.00 0.00 C ATOM 490 ND1 HIS A 31 -4.190 -15.797 3.179 1.00 0.00 N ATOM 491 CD2 HIS A 31 -4.851 -14.264 4.612 1.00 0.00 C ATOM 492 CE1 HIS A 31 -3.275 -15.704 4.133 1.00 0.00 C ATOM 493 NE2 HIS A 31 -3.687 -14.753 5.020 1.00 0.00 N ATOM 0 H HIS A 31 -7.477 -13.075 0.216 1.00 0.00 H new ATOM 0 HA HIS A 31 -6.969 -12.751 3.048 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.292 -15.115 3.100 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.290 -15.349 1.681 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -5.423 -13.495 5.111 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.364 -16.280 4.197 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.183 -14.465 5.859 1.00 0.00 H new ATOM 501 N VAL A 32 -5.146 -12.946 0.321 1.00 0.00 N ATOM 502 CA VAL A 32 -3.996 -12.373 -0.356 1.00 0.00 C ATOM 503 C VAL A 32 -4.466 -11.269 -1.306 1.00 0.00 C ATOM 504 O VAL A 32 -5.126 -11.547 -2.307 1.00 0.00 O ATOM 505 CB VAL A 32 -3.203 -13.473 -1.064 1.00 0.00 C ATOM 506 CG1 VAL A 32 -1.974 -12.896 -1.770 1.00 0.00 C ATOM 507 CG2 VAL A 32 -2.804 -14.579 -0.084 1.00 0.00 C ATOM 0 H VAL A 32 -5.679 -13.614 -0.236 1.00 0.00 H new ATOM 0 HA VAL A 32 -3.318 -11.915 0.365 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.848 -13.915 -1.823 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.428 -13.699 -2.265 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.291 -12.162 -2.511 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.326 -12.415 -1.037 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -2.241 -15.348 -0.613 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.185 -14.157 0.708 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.701 -15.020 0.352 1.00 0.00 H new ATOM 517 N PRO A 33 -4.100 -10.009 -0.950 1.00 0.00 N ATOM 518 CA PRO A 33 -4.477 -8.863 -1.759 1.00 0.00 C ATOM 519 C PRO A 33 -3.630 -8.787 -3.031 1.00 0.00 C ATOM 520 O PRO A 33 -2.717 -9.589 -3.222 1.00 0.00 O ATOM 521 CB PRO A 33 -4.291 -7.660 -0.849 1.00 0.00 C ATOM 522 CG PRO A 33 -3.379 -8.125 0.275 1.00 0.00 C ATOM 523 CD PRO A 33 -3.319 -9.643 0.229 1.00 0.00 C ATOM 0 HA PRO A 33 -5.505 -8.920 -2.116 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.848 -6.825 -1.391 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -5.248 -7.314 -0.458 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.382 -7.700 0.158 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.759 -7.787 1.239 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -2.291 -9.996 0.149 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.738 -10.084 1.134 1.00 0.00 H new ATOM 531 N VAL A 34 -3.963 -7.816 -3.868 1.00 0.00 N ATOM 532 CA VAL A 34 -3.244 -7.624 -5.116 1.00 0.00 C ATOM 533 C VAL A 34 -2.543 -6.265 -5.093 1.00 0.00 C ATOM 534 O VAL A 34 -1.337 -6.181 -5.320 1.00 0.00 O ATOM 535 CB VAL A 34 -4.200 -7.784 -6.300 1.00 0.00 C ATOM 536 CG1 VAL A 34 -3.453 -7.656 -7.629 1.00 0.00 C ATOM 537 CG2 VAL A 34 -4.955 -9.112 -6.221 1.00 0.00 C ATOM 0 H VAL A 34 -4.721 -7.153 -3.707 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.472 -8.385 -5.233 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.933 -6.979 -6.249 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.156 -7.774 -8.454 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.983 -6.674 -7.689 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.687 -8.429 -7.692 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.627 -9.200 -7.075 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.243 -9.937 -6.234 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.534 -9.147 -5.298 1.00 0.00 H new ATOM 547 N LYS A 35 -3.328 -5.234 -4.816 1.00 0.00 N ATOM 548 CA LYS A 35 -2.797 -3.883 -4.760 1.00 0.00 C ATOM 549 C LYS A 35 -3.262 -3.210 -3.467 1.00 0.00 C ATOM 550 O LYS A 35 -4.285 -3.588 -2.900 1.00 0.00 O ATOM 551 CB LYS A 35 -3.172 -3.107 -6.025 1.00 0.00 C ATOM 552 CG LYS A 35 -2.530 -3.736 -7.264 1.00 0.00 C ATOM 553 CD LYS A 35 -2.823 -2.906 -8.515 1.00 0.00 C ATOM 554 CE LYS A 35 -1.591 -2.107 -8.944 1.00 0.00 C ATOM 555 NZ LYS A 35 -1.270 -1.069 -7.939 1.00 0.00 N ATOM 0 H LYS A 35 -4.328 -5.307 -4.628 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.707 -3.903 -4.736 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.256 -3.093 -6.140 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.848 -2.071 -5.930 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.452 -3.814 -7.119 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.908 -4.749 -7.399 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.135 -3.563 -9.327 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.652 -2.226 -8.319 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.740 -2.777 -9.067 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.772 -1.640 -9.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.473 -0.492 -8.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.100 -0.460 -7.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.011 -1.524 -7.041 1.00 0.00 H new ATOM 569 N ARG A 36 -2.487 -2.225 -3.039 1.00 0.00 N ATOM 570 CA ARG A 36 -2.806 -1.496 -1.823 1.00 0.00 C ATOM 571 C ARG A 36 -2.143 -0.117 -1.841 1.00 0.00 C ATOM 572 O ARG A 36 -0.948 -0.002 -2.109 1.00 0.00 O ATOM 573 CB ARG A 36 -2.339 -2.262 -0.583 1.00 0.00 C ATOM 574 CG ARG A 36 -2.894 -3.688 -0.578 1.00 0.00 C ATOM 575 CD ARG A 36 -2.598 -4.387 0.750 1.00 0.00 C ATOM 576 NE ARG A 36 -1.411 -3.775 1.390 1.00 0.00 N ATOM 577 CZ ARG A 36 -0.218 -4.376 1.489 1.00 0.00 C ATOM 578 NH1 ARG A 36 -0.044 -5.608 0.990 1.00 0.00 N ATOM 579 NH2 ARG A 36 0.802 -3.746 2.086 1.00 0.00 N ATOM 0 H ARG A 36 -1.639 -1.914 -3.512 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.889 -1.382 -1.780 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.250 -2.292 -0.558 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.664 -1.738 0.316 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.970 -3.664 -0.748 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.454 -4.256 -1.398 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.460 -4.308 1.412 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.423 -5.449 0.580 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.508 -2.837 1.780 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.820 -6.088 0.535 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.865 -6.065 1.066 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.670 -2.808 2.465 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.710 -4.204 2.161 1.00 0.00 H new ATOM 593 N GLY A 37 -2.949 0.895 -1.553 1.00 0.00 N ATOM 594 CA GLY A 37 -2.456 2.262 -1.533 1.00 0.00 C ATOM 595 C GLY A 37 -3.428 3.185 -0.796 1.00 0.00 C ATOM 596 O GLY A 37 -4.335 2.716 -0.109 1.00 0.00 O ATOM 0 H GLY A 37 -3.940 0.796 -1.332 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.480 2.293 -1.048 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.316 2.617 -2.554 1.00 0.00 H new ATOM 600 N CYS A 38 -3.206 4.480 -0.963 1.00 0.00 N ATOM 601 CA CYS A 38 -4.051 5.473 -0.322 1.00 0.00 C ATOM 602 C CYS A 38 -5.165 5.858 -1.298 1.00 0.00 C ATOM 603 O CYS A 38 -5.100 5.527 -2.481 1.00 0.00 O ATOM 604 CB CYS A 38 -3.246 6.691 0.135 1.00 0.00 C ATOM 605 SG CYS A 38 -2.271 6.437 1.662 1.00 0.00 S ATOM 0 H CYS A 38 -2.453 4.865 -1.533 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.491 5.051 0.582 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.569 6.983 -0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.931 7.524 0.293 1.00 0.00 H new ATOM 610 N ILE A 39 -6.160 6.553 -0.767 1.00 0.00 N ATOM 611 CA ILE A 39 -7.286 6.987 -1.576 1.00 0.00 C ATOM 612 C ILE A 39 -8.095 8.027 -0.800 1.00 0.00 C ATOM 613 O ILE A 39 -8.003 8.104 0.424 1.00 0.00 O ATOM 614 CB ILE A 39 -8.111 5.783 -2.035 1.00 0.00 C ATOM 615 CG1 ILE A 39 -8.888 6.106 -3.313 1.00 0.00 C ATOM 616 CG2 ILE A 39 -9.030 5.289 -0.916 1.00 0.00 C ATOM 617 CD1 ILE A 39 -9.204 4.832 -4.100 1.00 0.00 C ATOM 0 H ILE A 39 -6.210 6.826 0.214 1.00 0.00 H new ATOM 0 HA ILE A 39 -6.936 7.471 -2.488 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.425 4.970 -2.271 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -9.815 6.620 -3.059 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.306 6.787 -3.934 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.605 4.433 -1.269 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.429 4.993 -0.056 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -9.711 6.089 -0.625 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -9.757 5.090 -5.003 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -8.274 4.333 -4.373 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -9.807 4.164 -3.484 1.00 0.00 H new ATOM 629 N ASP A 40 -8.871 8.802 -1.544 1.00 0.00 N ATOM 630 CA ASP A 40 -9.696 9.835 -0.941 1.00 0.00 C ATOM 631 C ASP A 40 -11.152 9.367 -0.914 1.00 0.00 C ATOM 632 O ASP A 40 -11.781 9.343 0.143 1.00 0.00 O ATOM 633 CB ASP A 40 -9.632 11.133 -1.749 1.00 0.00 C ATOM 634 CG ASP A 40 -10.594 12.229 -1.288 1.00 0.00 C ATOM 635 OD1 ASP A 40 -10.917 12.231 -0.081 1.00 0.00 O ATOM 636 OD2 ASP A 40 -10.985 13.042 -2.154 1.00 0.00 O ATOM 0 H ASP A 40 -8.946 8.735 -2.559 1.00 0.00 H new ATOM 0 HA ASP A 40 -9.323 10.019 0.067 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.614 11.521 -1.705 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -9.840 10.904 -2.794 1.00 0.00 H new ATOM 641 N VAL A 41 -11.647 9.007 -2.089 1.00 0.00 N ATOM 642 CA VAL A 41 -13.018 8.541 -2.213 1.00 0.00 C ATOM 643 C VAL A 41 -13.017 7.035 -2.485 1.00 0.00 C ATOM 644 O VAL A 41 -12.384 6.572 -3.432 1.00 0.00 O ATOM 645 CB VAL A 41 -13.747 9.343 -3.293 1.00 0.00 C ATOM 646 CG1 VAL A 41 -13.315 8.898 -4.692 1.00 0.00 C ATOM 647 CG2 VAL A 41 -15.264 9.233 -3.126 1.00 0.00 C ATOM 0 H VAL A 41 -11.123 9.029 -2.964 1.00 0.00 H new ATOM 0 HA VAL A 41 -13.563 8.703 -1.283 1.00 0.00 H new ATOM 0 HB VAL A 41 -13.472 10.391 -3.176 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -13.848 9.484 -5.441 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -12.242 9.051 -4.807 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -13.547 7.841 -4.825 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -15.759 9.812 -3.906 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -15.564 8.188 -3.204 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -15.552 9.621 -2.149 1.00 0.00 H new ATOM 657 N CYS A 42 -13.735 6.313 -1.637 1.00 0.00 N ATOM 658 CA CYS A 42 -13.825 4.869 -1.773 1.00 0.00 C ATOM 659 C CYS A 42 -14.795 4.554 -2.914 1.00 0.00 C ATOM 660 O CYS A 42 -15.968 4.917 -2.854 1.00 0.00 O ATOM 661 CB CYS A 42 -14.250 4.203 -0.463 1.00 0.00 C ATOM 662 SG CYS A 42 -14.147 2.376 -0.463 1.00 0.00 S ATOM 0 H CYS A 42 -14.260 6.701 -0.853 1.00 0.00 H new ATOM 0 HA CYS A 42 -12.842 4.461 -2.009 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.626 4.588 0.343 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -15.276 4.495 -0.239 1.00 0.00 H new ATOM 667 N PRO A 43 -14.253 3.865 -3.954 1.00 0.00 N ATOM 668 CA PRO A 43 -15.057 3.497 -5.107 1.00 0.00 C ATOM 669 C PRO A 43 -15.991 2.332 -4.775 1.00 0.00 C ATOM 670 O PRO A 43 -15.990 1.831 -3.652 1.00 0.00 O ATOM 671 CB PRO A 43 -14.052 3.161 -6.196 1.00 0.00 C ATOM 672 CG PRO A 43 -12.735 2.903 -5.483 1.00 0.00 C ATOM 673 CD PRO A 43 -12.867 3.419 -4.059 1.00 0.00 C ATOM 0 HA PRO A 43 -15.721 4.299 -5.430 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -14.368 2.285 -6.762 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.957 3.982 -6.907 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.503 1.838 -5.483 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.917 3.407 -5.998 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.646 2.637 -3.332 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -12.172 4.237 -3.868 1.00 0.00 H new ATOM 681 N LYS A 44 -16.767 1.933 -5.773 1.00 0.00 N ATOM 682 CA LYS A 44 -17.704 0.836 -5.601 1.00 0.00 C ATOM 683 C LYS A 44 -16.994 -0.486 -5.900 1.00 0.00 C ATOM 684 O LYS A 44 -15.851 -0.493 -6.354 1.00 0.00 O ATOM 685 CB LYS A 44 -18.958 1.066 -6.446 1.00 0.00 C ATOM 686 CG LYS A 44 -20.186 0.431 -5.789 1.00 0.00 C ATOM 687 CD LYS A 44 -20.898 -0.515 -6.758 1.00 0.00 C ATOM 688 CE LYS A 44 -21.938 -1.367 -6.027 1.00 0.00 C ATOM 689 NZ LYS A 44 -22.621 -2.276 -6.974 1.00 0.00 N ATOM 0 H LYS A 44 -16.766 2.350 -6.704 1.00 0.00 H new ATOM 0 HA LYS A 44 -18.049 0.787 -4.568 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -19.123 2.136 -6.575 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -18.814 0.643 -7.440 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -19.883 -0.117 -4.897 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -20.874 1.212 -5.465 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -21.384 0.062 -7.545 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -20.167 -1.163 -7.242 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -21.454 -1.947 -5.241 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -22.670 -0.721 -5.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -23.323 -2.847 -6.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -23.099 -1.716 -7.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -21.921 -2.904 -7.418 1.00 0.00 H new ATOM 703 N SER A 45 -17.702 -1.574 -5.634 1.00 0.00 N ATOM 704 CA SER A 45 -17.155 -2.899 -5.868 1.00 0.00 C ATOM 705 C SER A 45 -17.880 -3.565 -7.040 1.00 0.00 C ATOM 706 O SER A 45 -18.921 -3.084 -7.484 1.00 0.00 O ATOM 707 CB SER A 45 -17.262 -3.769 -4.615 1.00 0.00 C ATOM 708 OG SER A 45 -16.231 -3.480 -3.674 1.00 0.00 O ATOM 0 H SER A 45 -18.650 -1.565 -5.258 1.00 0.00 H new ATOM 0 HA SER A 45 -16.099 -2.794 -6.115 1.00 0.00 H new ATOM 0 HB2 SER A 45 -18.234 -3.613 -4.147 1.00 0.00 H new ATOM 0 HB3 SER A 45 -17.210 -4.820 -4.898 1.00 0.00 H new ATOM 0 HG SER A 45 -16.335 -4.055 -2.887 1.00 0.00 H new ATOM 714 N SER A 46 -17.300 -4.661 -7.507 1.00 0.00 N ATOM 715 CA SER A 46 -17.878 -5.397 -8.619 1.00 0.00 C ATOM 716 C SER A 46 -17.952 -6.887 -8.277 1.00 0.00 C ATOM 717 O SER A 46 -17.598 -7.292 -7.171 1.00 0.00 O ATOM 718 CB SER A 46 -17.068 -5.186 -9.900 1.00 0.00 C ATOM 719 OG SER A 46 -15.990 -6.111 -10.008 1.00 0.00 O ATOM 0 H SER A 46 -16.436 -5.057 -7.136 1.00 0.00 H new ATOM 0 HA SER A 46 -18.886 -5.019 -8.793 1.00 0.00 H new ATOM 0 HB2 SER A 46 -17.723 -5.290 -10.765 1.00 0.00 H new ATOM 0 HB3 SER A 46 -16.676 -4.169 -9.918 1.00 0.00 H new ATOM 0 HG SER A 46 -15.859 -6.353 -10.949 1.00 0.00 H new ATOM 725 N LEU A 47 -18.415 -7.661 -9.248 1.00 0.00 N ATOM 726 CA LEU A 47 -18.540 -9.097 -9.064 1.00 0.00 C ATOM 727 C LEU A 47 -17.201 -9.766 -9.380 1.00 0.00 C ATOM 728 O LEU A 47 -17.042 -10.970 -9.182 1.00 0.00 O ATOM 729 CB LEU A 47 -19.709 -9.642 -9.886 1.00 0.00 C ATOM 730 CG LEU A 47 -21.071 -8.993 -9.629 1.00 0.00 C ATOM 731 CD1 LEU A 47 -22.123 -9.521 -10.606 1.00 0.00 C ATOM 732 CD2 LEU A 47 -21.498 -9.173 -8.172 1.00 0.00 C ATOM 0 H LEU A 47 -18.708 -7.321 -10.164 1.00 0.00 H new ATOM 0 HA LEU A 47 -18.775 -9.329 -8.025 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -19.468 -9.528 -10.943 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -19.796 -10.711 -9.692 1.00 0.00 H new ATOM 0 HG LEU A 47 -20.978 -7.921 -9.806 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -23.081 -9.044 -10.402 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -21.816 -9.296 -11.627 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -22.222 -10.600 -10.486 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -22.469 -8.703 -8.017 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -21.569 -10.236 -7.942 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -20.761 -8.709 -7.517 1.00 0.00 H new ATOM 744 N LEU A 48 -16.271 -8.956 -9.866 1.00 0.00 N ATOM 745 CA LEU A 48 -14.951 -9.455 -10.211 1.00 0.00 C ATOM 746 C LEU A 48 -13.934 -8.943 -9.189 1.00 0.00 C ATOM 747 O LEU A 48 -13.397 -9.720 -8.400 1.00 0.00 O ATOM 748 CB LEU A 48 -14.604 -9.095 -11.657 1.00 0.00 C ATOM 749 CG LEU A 48 -13.179 -9.424 -12.107 1.00 0.00 C ATOM 750 CD1 LEU A 48 -12.911 -10.928 -12.022 1.00 0.00 C ATOM 751 CD2 LEU A 48 -12.904 -8.871 -13.506 1.00 0.00 C ATOM 0 H LEU A 48 -16.406 -7.958 -10.029 1.00 0.00 H new ATOM 0 HA LEU A 48 -14.931 -10.544 -10.164 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -15.301 -9.613 -12.316 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -14.769 -8.026 -11.794 1.00 0.00 H new ATOM 0 HG LEU A 48 -12.484 -8.934 -11.425 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -11.891 -11.135 -12.347 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -13.038 -11.263 -10.992 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -13.612 -11.459 -12.666 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -11.884 -9.119 -13.801 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -13.605 -9.311 -14.216 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -13.027 -7.788 -13.500 1.00 0.00 H new ATOM 763 N VAL A 49 -13.699 -7.640 -9.237 1.00 0.00 N ATOM 764 CA VAL A 49 -12.756 -7.016 -8.325 1.00 0.00 C ATOM 765 C VAL A 49 -13.510 -6.482 -7.106 1.00 0.00 C ATOM 766 O VAL A 49 -14.637 -6.006 -7.228 1.00 0.00 O ATOM 767 CB VAL A 49 -11.959 -5.934 -9.057 1.00 0.00 C ATOM 768 CG1 VAL A 49 -12.770 -4.641 -9.174 1.00 0.00 C ATOM 769 CG2 VAL A 49 -10.618 -5.679 -8.366 1.00 0.00 C ATOM 0 H VAL A 49 -14.145 -6.999 -9.893 1.00 0.00 H new ATOM 0 HA VAL A 49 -12.032 -7.747 -7.965 1.00 0.00 H new ATOM 0 HB VAL A 49 -11.753 -6.293 -10.065 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -12.181 -3.888 -9.698 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -13.687 -4.836 -9.730 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -13.020 -4.277 -8.177 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -10.072 -4.906 -8.906 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -10.793 -5.351 -7.341 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -10.033 -6.598 -8.357 1.00 0.00 H new ATOM 779 N LYS A 50 -12.856 -6.578 -5.957 1.00 0.00 N ATOM 780 CA LYS A 50 -13.451 -6.111 -4.716 1.00 0.00 C ATOM 781 C LYS A 50 -12.538 -5.058 -4.083 1.00 0.00 C ATOM 782 O LYS A 50 -11.405 -5.358 -3.709 1.00 0.00 O ATOM 783 CB LYS A 50 -13.761 -7.291 -3.793 1.00 0.00 C ATOM 784 CG LYS A 50 -14.895 -8.148 -4.361 1.00 0.00 C ATOM 785 CD LYS A 50 -16.253 -7.480 -4.135 1.00 0.00 C ATOM 786 CE LYS A 50 -17.350 -8.526 -3.927 1.00 0.00 C ATOM 787 NZ LYS A 50 -17.582 -9.288 -5.174 1.00 0.00 N ATOM 0 H LYS A 50 -11.920 -6.972 -5.860 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.409 -5.628 -4.910 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -12.867 -7.902 -3.665 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -14.039 -6.922 -2.806 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -14.737 -8.306 -5.428 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -14.886 -9.130 -3.888 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -16.200 -6.825 -3.265 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -16.501 -6.853 -4.991 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -17.064 -9.207 -3.125 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -18.273 -8.037 -3.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -18.504 -9.765 -5.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -17.574 -8.637 -5.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -16.831 -9.998 -5.292 1.00 0.00 H new ATOM 801 N TYR A 51 -13.065 -3.847 -3.984 1.00 0.00 N ATOM 802 CA TYR A 51 -12.312 -2.749 -3.403 1.00 0.00 C ATOM 803 C TYR A 51 -12.844 -2.394 -2.013 1.00 0.00 C ATOM 804 O TYR A 51 -13.832 -1.673 -1.887 1.00 0.00 O ATOM 805 CB TYR A 51 -12.522 -1.554 -4.336 1.00 0.00 C ATOM 806 CG TYR A 51 -11.482 -1.447 -5.453 1.00 0.00 C ATOM 807 CD1 TYR A 51 -10.289 -0.792 -5.224 1.00 0.00 C ATOM 808 CD2 TYR A 51 -11.738 -2.004 -6.689 1.00 0.00 C ATOM 809 CE1 TYR A 51 -9.310 -0.691 -6.275 1.00 0.00 C ATOM 810 CE2 TYR A 51 -10.759 -1.903 -7.741 1.00 0.00 C ATOM 811 CZ TYR A 51 -9.594 -1.251 -7.482 1.00 0.00 C ATOM 812 OH TYR A 51 -8.669 -1.156 -8.475 1.00 0.00 O ATOM 0 H TYR A 51 -14.005 -3.602 -4.296 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.261 -3.018 -3.297 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -13.514 -1.625 -4.782 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -12.502 -0.638 -3.746 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -10.090 -0.355 -4.257 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -12.672 -2.516 -6.868 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -8.372 -0.182 -6.109 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -10.946 -2.335 -8.713 1.00 0.00 H new ATOM 0 HH TYR A 51 -8.055 -1.918 -8.424 1.00 0.00 H new ATOM 822 N VAL A 52 -12.164 -2.918 -1.003 1.00 0.00 N ATOM 823 CA VAL A 52 -12.555 -2.667 0.373 1.00 0.00 C ATOM 824 C VAL A 52 -11.633 -1.605 0.975 1.00 0.00 C ATOM 825 O VAL A 52 -10.411 -1.726 0.903 1.00 0.00 O ATOM 826 CB VAL A 52 -12.556 -3.976 1.165 1.00 0.00 C ATOM 827 CG1 VAL A 52 -12.699 -3.710 2.665 1.00 0.00 C ATOM 828 CG2 VAL A 52 -13.656 -4.916 0.668 1.00 0.00 C ATOM 0 H VAL A 52 -11.344 -3.515 -1.111 1.00 0.00 H new ATOM 0 HA VAL A 52 -13.572 -2.277 0.415 1.00 0.00 H new ATOM 0 HB VAL A 52 -11.596 -4.467 1.002 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -12.697 -4.657 3.204 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.866 -3.096 3.007 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -13.636 -3.187 2.854 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.635 -5.839 1.247 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -14.627 -4.435 0.787 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -13.491 -5.145 -0.385 1.00 0.00 H new ATOM 838 N CYS A 53 -12.253 -0.588 1.556 1.00 0.00 N ATOM 839 CA CYS A 53 -11.502 0.494 2.170 1.00 0.00 C ATOM 840 C CYS A 53 -11.710 0.424 3.684 1.00 0.00 C ATOM 841 O CYS A 53 -12.613 -0.263 4.159 1.00 0.00 O ATOM 842 CB CYS A 53 -11.906 1.856 1.601 1.00 0.00 C ATOM 843 SG CYS A 53 -12.229 1.871 -0.200 1.00 0.00 S ATOM 0 H CYS A 53 -13.267 -0.491 1.614 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.442 0.379 1.944 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -12.801 2.199 2.119 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -11.116 2.574 1.820 1.00 0.00 H new ATOM 848 N CYS A 54 -10.858 1.144 4.400 1.00 0.00 N ATOM 849 CA CYS A 54 -10.937 1.172 5.850 1.00 0.00 C ATOM 850 C CYS A 54 -10.326 2.487 6.339 1.00 0.00 C ATOM 851 O CYS A 54 -9.351 2.972 5.769 1.00 0.00 O ATOM 852 CB CYS A 54 -10.251 -0.044 6.477 1.00 0.00 C ATOM 853 SG CYS A 54 -8.757 -0.623 5.594 1.00 0.00 S ATOM 0 H CYS A 54 -10.110 1.712 4.002 1.00 0.00 H new ATOM 0 HA CYS A 54 -11.980 1.119 6.161 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -9.977 0.200 7.503 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -10.968 -0.864 6.525 1.00 0.00 H new ATOM 858 N ASN A 55 -10.926 3.025 7.391 1.00 0.00 N ATOM 859 CA ASN A 55 -10.453 4.275 7.963 1.00 0.00 C ATOM 860 C ASN A 55 -9.610 3.975 9.204 1.00 0.00 C ATOM 861 O ASN A 55 -9.799 4.592 10.251 1.00 0.00 O ATOM 862 CB ASN A 55 -11.624 5.163 8.390 1.00 0.00 C ATOM 863 CG ASN A 55 -12.556 4.418 9.349 1.00 0.00 C ATOM 864 OD1 ASN A 55 -13.545 3.767 8.745 1.00 0.00 O flip ATOM 865 ND2 ASN A 55 -12.386 4.434 10.557 1.00 0.00 N flip ATOM 0 H ASN A 55 -11.735 2.619 7.862 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.866 4.793 7.205 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -11.245 6.064 8.872 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -12.182 5.483 7.510 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -11.605 4.955 10.955 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -13.025 3.926 11.169 1.00 0.00 H new ATOM 872 N THR A 56 -8.697 3.029 9.045 1.00 0.00 N ATOM 873 CA THR A 56 -7.824 2.640 10.140 1.00 0.00 C ATOM 874 C THR A 56 -6.385 2.479 9.643 1.00 0.00 C ATOM 875 O THR A 56 -6.159 2.177 8.473 1.00 0.00 O ATOM 876 CB THR A 56 -8.394 1.369 10.771 1.00 0.00 C ATOM 877 OG1 THR A 56 -9.051 0.710 9.692 1.00 0.00 O ATOM 878 CG2 THR A 56 -9.518 1.663 11.767 1.00 0.00 C ATOM 0 H THR A 56 -8.542 2.520 8.175 1.00 0.00 H new ATOM 0 HA THR A 56 -7.785 3.412 10.908 1.00 0.00 H new ATOM 0 HB THR A 56 -7.595 0.825 11.275 1.00 0.00 H new ATOM 0 HG1 THR A 56 -9.448 -0.126 10.013 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.887 0.727 12.186 1.00 0.00 H new ATOM 0 HG22 THR A 56 -9.137 2.294 12.570 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.332 2.178 11.256 1.00 0.00 H new ATOM 886 N ASP A 57 -5.451 2.689 10.558 1.00 0.00 N ATOM 887 CA ASP A 57 -4.040 2.570 10.228 1.00 0.00 C ATOM 888 C ASP A 57 -3.695 1.097 10.007 1.00 0.00 C ATOM 889 O ASP A 57 -4.286 0.216 10.630 1.00 0.00 O ATOM 890 CB ASP A 57 -3.163 3.096 11.366 1.00 0.00 C ATOM 891 CG ASP A 57 -3.321 4.587 11.669 1.00 0.00 C ATOM 892 OD1 ASP A 57 -3.919 5.279 10.817 1.00 0.00 O ATOM 893 OD2 ASP A 57 -2.841 5.002 12.746 1.00 0.00 O ATOM 0 H ASP A 57 -5.643 2.941 11.528 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.853 3.156 9.328 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.390 2.531 12.270 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -2.119 2.899 11.121 1.00 0.00 H new ATOM 898 N LYS A 58 -2.739 0.873 9.117 1.00 0.00 N ATOM 899 CA LYS A 58 -2.307 -0.479 8.806 1.00 0.00 C ATOM 900 C LYS A 58 -3.528 -1.399 8.750 1.00 0.00 C ATOM 901 O LYS A 58 -3.523 -2.479 9.339 1.00 0.00 O ATOM 902 CB LYS A 58 -1.234 -0.940 9.794 1.00 0.00 C ATOM 903 CG LYS A 58 -1.749 -0.874 11.233 1.00 0.00 C ATOM 904 CD LYS A 58 -0.751 -1.513 12.202 1.00 0.00 C ATOM 905 CE LYS A 58 -1.251 -1.418 13.645 1.00 0.00 C ATOM 906 NZ LYS A 58 -0.279 -2.039 14.572 1.00 0.00 N ATOM 0 H LYS A 58 -2.251 1.606 8.601 1.00 0.00 H new ATOM 0 HA LYS A 58 -1.837 -0.512 7.823 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -0.932 -1.961 9.558 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -0.348 -0.314 9.692 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -1.920 0.165 11.514 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.709 -1.386 11.304 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.597 -2.558 11.935 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.215 -1.016 12.115 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -1.404 -0.373 13.915 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -2.217 -1.915 13.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -0.634 -1.966 15.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.154 -3.041 14.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 0.634 -1.547 14.498 1.00 0.00 H new ATOM 920 N CYS A 59 -4.545 -0.938 8.038 1.00 0.00 N ATOM 921 CA CYS A 59 -5.771 -1.706 7.898 1.00 0.00 C ATOM 922 C CYS A 59 -5.737 -2.423 6.547 1.00 0.00 C ATOM 923 O CYS A 59 -6.062 -3.606 6.460 1.00 0.00 O ATOM 924 CB CYS A 59 -7.012 -0.823 8.045 1.00 0.00 C ATOM 925 SG CYS A 59 -7.303 0.328 6.653 1.00 0.00 S ATOM 0 H CYS A 59 -4.546 -0.042 7.551 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.834 -2.444 8.698 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -7.886 -1.465 8.157 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.922 -0.244 8.964 1.00 0.00 H new ATOM 930 N ASN A 60 -5.341 -1.676 5.527 1.00 0.00 N ATOM 931 CA ASN A 60 -5.260 -2.226 4.184 1.00 0.00 C ATOM 932 C ASN A 60 -3.957 -3.015 4.038 1.00 0.00 C ATOM 933 O ASN A 60 -3.624 -3.833 4.894 1.00 0.00 O ATOM 934 CB ASN A 60 -5.260 -1.114 3.133 1.00 0.00 C ATOM 935 CG ASN A 60 -3.932 -0.353 3.141 1.00 0.00 C ATOM 936 OD1 ASN A 60 -3.266 -0.225 4.155 1.00 0.00 O ATOM 937 ND2 ASN A 60 -3.587 0.145 1.957 1.00 0.00 N ATOM 0 H ASN A 60 -5.073 -0.695 5.603 1.00 0.00 H new ATOM 0 HA ASN A 60 -6.127 -2.868 4.030 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -5.432 -1.542 2.145 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -6.080 -0.423 3.329 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -2.719 0.671 1.858 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -4.191 0.001 1.148 1.00 0.00 H new TER 944 ASN A 60 HETATM 945 O HOH A 61 -6.619 -11.894 -5.179 1.00 0.00 O HETATM 948 O HOH A 62 -8.168 -17.574 1.002 1.00 0.00 O