USER MOD reduce.3.24.130724 H: found=0, std=0, add=524, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 523 hydrogens (12 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 49 HIS : no HD1:sc= -17.8! C(o=-16!,f=-28!) USER MOD Set 1.2: A1318 ATP O2' : rot -95:sc= 1.38 USER MOD Single : A 1 GLY N :NH3+ -166:sc= -0.0567 (180deg=-0.306) USER MOD Single : A 2 SER OG : rot 40:sc= 0.975 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 CYS SG : rot 123:sc= -1.84! USER MOD Single : A 12 LYS NZ :NH3+ 164:sc= -1.66 (180deg=-2.57!) USER MOD Single : A 21 LYS NZ :NH3+ 151:sc= 0.223 (180deg=-0.504) USER MOD Single : A 22 ASN : amide:sc= -1.63! C(o=-1.6!,f=-8.5!) USER MOD Single : A 24 HIS : no HD1:sc= -11.9! C(o=-12!,f=-11!) USER MOD Single : A 28 TYR OH : rot 5:sc= -1.51! USER MOD Single : A 29 ASN : amide:sc= -0.389! X(o=-0.39!,f=0) USER MOD Single : A 30 MET CE :methyl -166:sc= -1.27 (180deg=-2.81!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -162:sc= 1.01 USER MOD Single : A 36 ASN : amide:sc= -1.68! X(o=-1.7!,f=-1.4) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot -42:sc= 0.289! USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot -23:sc= 1.04 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc= -0.0806 X(o=-0.081,f=-0.55) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -92:sc= -3.32! USER MOD Single : A 59 LYS NZ :NH3+ 151:sc= -0.0176 (180deg=-0.0857) USER MOD Single : A 62 SER OG : rot -72:sc= 0.494 USER MOD Single : A 63 SER OG : rot 180:sc= -0.219 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A1318 ATP O3' : rot 139:sc= 0.267 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -28.276 -1.559 -13.157 1.00 0.00 N ATOM 2 CA GLY A 1 -29.126 -2.742 -12.840 1.00 0.00 C ATOM 3 C GLY A 1 -28.565 -3.462 -11.618 1.00 0.00 C ATOM 4 O GLY A 1 -29.311 -4.060 -10.843 1.00 0.00 O ATOM 0 H1 GLY A 1 -28.777 -0.941 -13.826 1.00 0.00 H new ATOM 0 H2 GLY A 1 -28.075 -1.032 -12.283 1.00 0.00 H new ATOM 0 H3 GLY A 1 -27.382 -1.878 -13.583 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -30.151 -2.425 -12.649 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -29.155 -3.420 -13.693 1.00 0.00 H new ATOM 10 N SER A 2 -27.248 -3.401 -11.453 1.00 0.00 N ATOM 11 CA SER A 2 -26.599 -4.054 -10.322 1.00 0.00 C ATOM 12 C SER A 2 -25.081 -3.989 -10.463 1.00 0.00 C ATOM 13 O SER A 2 -24.458 -4.911 -10.987 1.00 0.00 O ATOM 14 CB SER A 2 -27.044 -5.514 -10.240 1.00 0.00 C ATOM 15 OG SER A 2 -28.189 -5.610 -9.403 1.00 0.00 O ATOM 0 H SER A 2 -26.613 -2.910 -12.083 1.00 0.00 H new ATOM 0 HA SER A 2 -26.889 -3.533 -9.409 1.00 0.00 H new ATOM 0 HB2 SER A 2 -27.275 -5.892 -11.236 1.00 0.00 H new ATOM 0 HB3 SER A 2 -26.237 -6.130 -9.844 1.00 0.00 H new ATOM 0 HG SER A 2 -28.788 -4.855 -9.581 1.00 0.00 H new ATOM 21 N PHE A 3 -24.494 -2.894 -9.989 1.00 0.00 N ATOM 22 CA PHE A 3 -23.048 -2.720 -10.064 1.00 0.00 C ATOM 23 C PHE A 3 -22.398 -3.079 -8.730 1.00 0.00 C ATOM 24 O PHE A 3 -22.829 -2.614 -7.675 1.00 0.00 O ATOM 25 CB PHE A 3 -22.714 -1.267 -10.425 1.00 0.00 C ATOM 26 CG PHE A 3 -21.913 -1.230 -11.705 1.00 0.00 C ATOM 27 CD1 PHE A 3 -20.662 -1.856 -11.765 1.00 0.00 C ATOM 28 CD2 PHE A 3 -22.421 -0.573 -12.832 1.00 0.00 C ATOM 29 CE1 PHE A 3 -19.919 -1.822 -12.951 1.00 0.00 C ATOM 30 CE2 PHE A 3 -21.678 -0.539 -14.018 1.00 0.00 C ATOM 31 CZ PHE A 3 -20.427 -1.163 -14.077 1.00 0.00 C ATOM 0 H PHE A 3 -24.993 -2.119 -9.552 1.00 0.00 H new ATOM 0 HA PHE A 3 -22.658 -3.383 -10.836 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -23.632 -0.691 -10.543 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -22.148 -0.803 -9.617 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -20.270 -2.365 -10.897 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -23.387 -0.092 -12.786 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -18.954 -2.304 -12.997 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -22.070 -0.031 -14.887 1.00 0.00 H new ATOM 0 HZ PHE A 3 -19.853 -1.136 -14.991 1.00 0.00 H new ATOM 41 N ARG A 4 -21.364 -3.912 -8.787 1.00 0.00 N ATOM 42 CA ARG A 4 -20.663 -4.329 -7.577 1.00 0.00 C ATOM 43 C ARG A 4 -19.313 -3.626 -7.468 1.00 0.00 C ATOM 44 O ARG A 4 -18.620 -3.434 -8.467 1.00 0.00 O ATOM 45 CB ARG A 4 -20.448 -5.844 -7.591 1.00 0.00 C ATOM 46 CG ARG A 4 -21.800 -6.555 -7.691 1.00 0.00 C ATOM 47 CD ARG A 4 -21.725 -7.899 -6.965 1.00 0.00 C ATOM 48 NE ARG A 4 -22.108 -7.740 -5.566 1.00 0.00 N ATOM 49 CZ ARG A 4 -22.733 -8.712 -4.909 1.00 0.00 C ATOM 50 NH1 ARG A 4 -23.013 -9.834 -5.513 1.00 0.00 N ATOM 51 NH2 ARG A 4 -23.064 -8.545 -3.658 1.00 0.00 N ATOM 0 H ARG A 4 -20.995 -4.309 -9.651 1.00 0.00 H new ATOM 0 HA ARG A 4 -21.274 -4.056 -6.717 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -19.816 -6.124 -8.434 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -19.928 -6.156 -6.685 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -22.582 -5.936 -7.252 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -22.065 -6.709 -8.737 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -22.384 -8.619 -7.450 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -20.713 -8.299 -7.029 1.00 0.00 H new ATOM 0 HE ARG A 4 -21.892 -6.868 -5.084 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -22.752 -9.966 -6.490 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -23.493 -10.579 -5.008 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -22.843 -7.669 -3.185 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -23.544 -9.291 -3.153 1.00 0.00 H new ATOM 65 N VAL A 5 -18.948 -3.244 -6.248 1.00 0.00 N ATOM 66 CA VAL A 5 -17.679 -2.561 -6.018 1.00 0.00 C ATOM 67 C VAL A 5 -16.702 -3.479 -5.292 1.00 0.00 C ATOM 68 O VAL A 5 -15.545 -3.121 -5.072 1.00 0.00 O ATOM 69 CB VAL A 5 -17.910 -1.299 -5.186 1.00 0.00 C ATOM 70 CG1 VAL A 5 -18.394 -1.691 -3.788 1.00 0.00 C ATOM 71 CG2 VAL A 5 -16.598 -0.518 -5.068 1.00 0.00 C ATOM 0 H VAL A 5 -19.508 -3.394 -5.409 1.00 0.00 H new ATOM 0 HA VAL A 5 -17.254 -2.287 -6.984 1.00 0.00 H new ATOM 0 HB VAL A 5 -18.662 -0.677 -5.672 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -18.559 -0.792 -3.195 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -19.327 -2.248 -3.869 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -17.641 -2.313 -3.303 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -16.762 0.382 -4.475 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -15.846 -1.140 -4.582 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -16.250 -0.239 -6.063 1.00 0.00 H new ATOM 81 N LYS A 6 -17.175 -4.664 -4.920 1.00 0.00 N ATOM 82 CA LYS A 6 -16.335 -5.626 -4.216 1.00 0.00 C ATOM 83 C LYS A 6 -15.018 -5.834 -4.961 1.00 0.00 C ATOM 84 O LYS A 6 -13.949 -5.486 -4.460 1.00 0.00 O ATOM 85 CB LYS A 6 -17.074 -6.960 -4.079 1.00 0.00 C ATOM 86 CG LYS A 6 -17.675 -7.062 -2.676 1.00 0.00 C ATOM 87 CD LYS A 6 -18.698 -8.201 -2.633 1.00 0.00 C ATOM 88 CE LYS A 6 -18.127 -9.365 -1.822 1.00 0.00 C ATOM 89 NZ LYS A 6 -19.138 -10.457 -1.738 1.00 0.00 N ATOM 0 H LYS A 6 -18.129 -4.980 -5.093 1.00 0.00 H new ATOM 0 HA LYS A 6 -16.114 -5.234 -3.223 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -17.860 -7.032 -4.830 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -16.388 -7.789 -4.255 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -16.887 -7.241 -1.945 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -18.153 -6.121 -2.406 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -19.628 -7.852 -2.185 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -18.935 -8.530 -3.645 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -17.215 -9.735 -2.290 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -17.857 -9.027 -0.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -18.749 -11.248 -1.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -19.997 -10.100 -1.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -19.374 -10.786 -2.696 1.00 0.00 H new ATOM 103 N PRO A 7 -15.080 -6.385 -6.144 1.00 0.00 N ATOM 104 CA PRO A 7 -13.871 -6.640 -6.983 1.00 0.00 C ATOM 105 C PRO A 7 -13.106 -5.356 -7.297 1.00 0.00 C ATOM 106 O PRO A 7 -13.699 -4.350 -7.687 1.00 0.00 O ATOM 107 CB PRO A 7 -14.430 -7.268 -8.267 1.00 0.00 C ATOM 108 CG PRO A 7 -15.891 -6.954 -8.272 1.00 0.00 C ATOM 109 CD PRO A 7 -16.309 -6.828 -6.811 1.00 0.00 C ATOM 0 HA PRO A 7 -13.154 -7.282 -6.471 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -13.939 -6.857 -9.149 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -14.262 -8.345 -8.281 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -16.088 -6.029 -8.813 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -16.456 -7.741 -8.771 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -17.117 -6.107 -6.685 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -16.664 -7.778 -6.411 1.00 0.00 H new ATOM 117 N CYS A 8 -11.788 -5.397 -7.122 1.00 0.00 N ATOM 118 CA CYS A 8 -10.956 -4.227 -7.392 1.00 0.00 C ATOM 119 C CYS A 8 -10.989 -3.874 -8.870 1.00 0.00 C ATOM 120 O CYS A 8 -11.933 -4.216 -9.577 1.00 0.00 O ATOM 121 CB CYS A 8 -9.514 -4.485 -6.959 1.00 0.00 C ATOM 122 SG CYS A 8 -9.320 -6.194 -6.409 1.00 0.00 S ATOM 0 H CYS A 8 -11.277 -6.218 -6.798 1.00 0.00 H new ATOM 0 HA CYS A 8 -11.356 -3.390 -6.820 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.837 -4.284 -7.789 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.242 -3.803 -6.153 1.00 0.00 H new ATOM 0 HG CYS A 8 -8.394 -6.774 -7.113 1.00 0.00 H new ATOM 127 N VAL A 9 -9.946 -3.193 -9.332 1.00 0.00 N ATOM 128 CA VAL A 9 -9.866 -2.799 -10.735 1.00 0.00 C ATOM 129 C VAL A 9 -8.656 -1.906 -10.947 1.00 0.00 C ATOM 130 O VAL A 9 -8.566 -1.178 -11.934 1.00 0.00 O ATOM 131 CB VAL A 9 -11.140 -2.056 -11.163 1.00 0.00 C ATOM 132 CG1 VAL A 9 -11.444 -0.939 -10.162 1.00 0.00 C ATOM 133 CG2 VAL A 9 -10.934 -1.451 -12.555 1.00 0.00 C ATOM 0 H VAL A 9 -9.151 -2.904 -8.762 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.768 -3.698 -11.344 1.00 0.00 H new ATOM 0 HB VAL A 9 -11.975 -2.756 -11.189 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -12.348 -0.413 -10.467 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.591 -1.369 -9.171 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.609 -0.239 -10.133 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.838 -0.923 -12.860 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.098 -0.752 -12.528 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.720 -2.246 -13.269 1.00 0.00 H new ATOM 143 N VAL A 10 -7.723 -1.978 -10.011 1.00 0.00 N ATOM 144 CA VAL A 10 -6.518 -1.190 -10.095 1.00 0.00 C ATOM 145 C VAL A 10 -5.319 -2.101 -9.973 1.00 0.00 C ATOM 146 O VAL A 10 -4.197 -1.667 -10.147 1.00 0.00 O ATOM 147 CB VAL A 10 -6.485 -0.164 -8.967 1.00 0.00 C ATOM 148 CG1 VAL A 10 -5.772 1.100 -9.448 1.00 0.00 C ATOM 149 CG2 VAL A 10 -7.916 0.182 -8.550 1.00 0.00 C ATOM 0 H VAL A 10 -7.783 -2.576 -9.187 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.496 -0.670 -11.053 1.00 0.00 H new ATOM 0 HB VAL A 10 -5.949 -0.579 -8.113 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.748 1.833 -8.642 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.752 0.853 -9.744 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.306 1.516 -10.302 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -7.893 0.915 -7.744 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -8.453 0.597 -9.403 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -8.423 -0.720 -8.206 1.00 0.00 H new ATOM 159 N CYS A 11 -5.575 -3.370 -9.673 1.00 0.00 N ATOM 160 CA CYS A 11 -4.499 -4.339 -9.527 1.00 0.00 C ATOM 161 C CYS A 11 -3.550 -4.228 -10.692 1.00 0.00 C ATOM 162 O CYS A 11 -2.343 -4.425 -10.557 1.00 0.00 O ATOM 163 CB CYS A 11 -5.060 -5.751 -9.452 1.00 0.00 C ATOM 164 SG CYS A 11 -6.814 -5.696 -9.027 1.00 0.00 S ATOM 0 H CYS A 11 -6.511 -3.748 -9.527 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.962 -4.127 -8.602 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.925 -6.256 -10.408 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.514 -6.329 -8.706 1.00 0.00 H new ATOM 169 N LYS A 12 -4.107 -3.877 -11.829 1.00 0.00 N ATOM 170 CA LYS A 12 -3.306 -3.698 -13.019 1.00 0.00 C ATOM 171 C LYS A 12 -2.379 -2.527 -12.781 1.00 0.00 C ATOM 172 O LYS A 12 -1.516 -2.195 -13.593 1.00 0.00 O ATOM 173 CB LYS A 12 -4.209 -3.409 -14.213 1.00 0.00 C ATOM 174 CG LYS A 12 -5.439 -4.314 -14.154 1.00 0.00 C ATOM 175 CD LYS A 12 -6.371 -3.978 -15.320 1.00 0.00 C ATOM 176 CE LYS A 12 -5.669 -4.290 -16.642 1.00 0.00 C ATOM 177 NZ LYS A 12 -4.760 -5.455 -16.456 1.00 0.00 N ATOM 0 H LYS A 12 -5.105 -3.711 -11.955 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.733 -4.601 -13.231 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.514 -2.363 -14.207 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.665 -3.577 -15.143 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.138 -5.360 -14.204 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.960 -4.178 -13.206 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.292 -4.555 -15.241 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.650 -2.925 -15.284 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.406 -4.509 -17.415 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.102 -3.422 -16.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.493 -5.839 -17.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.905 -5.151 -15.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.247 -6.190 -15.905 1.00 0.00 H new ATOM 191 N VAL A 13 -2.596 -1.920 -11.631 1.00 0.00 N ATOM 192 CA VAL A 13 -1.830 -0.773 -11.179 1.00 0.00 C ATOM 193 C VAL A 13 -2.033 -0.644 -9.679 1.00 0.00 C ATOM 194 O VAL A 13 -1.902 0.433 -9.097 1.00 0.00 O ATOM 195 CB VAL A 13 -2.305 0.490 -11.890 1.00 0.00 C ATOM 196 CG1 VAL A 13 -1.283 0.892 -12.953 1.00 0.00 C ATOM 197 CG2 VAL A 13 -3.651 0.213 -12.560 1.00 0.00 C ATOM 0 H VAL A 13 -3.319 -2.213 -10.974 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.773 -0.906 -11.407 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.413 1.298 -11.167 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.622 1.795 -13.461 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.320 1.083 -12.479 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.176 0.086 -13.679 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.996 1.113 -13.070 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.538 -0.594 -13.284 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.381 -0.078 -11.804 1.00 0.00 H new ATOM 207 N ALA A 14 -2.374 -1.782 -9.079 1.00 0.00 N ATOM 208 CA ALA A 14 -2.627 -1.887 -7.646 1.00 0.00 C ATOM 209 C ALA A 14 -2.844 -0.539 -6.963 1.00 0.00 C ATOM 210 O ALA A 14 -3.974 -0.220 -6.597 1.00 0.00 O ATOM 211 CB ALA A 14 -1.481 -2.630 -6.989 1.00 0.00 C ATOM 0 H ALA A 14 -2.483 -2.664 -9.579 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.560 -2.438 -7.526 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.666 -2.711 -5.918 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.400 -3.628 -7.419 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.551 -2.086 -7.157 1.00 0.00 H new ATOM 217 N PRO A 15 -1.814 0.250 -6.757 1.00 0.00 N ATOM 218 CA PRO A 15 -1.925 1.556 -6.081 1.00 0.00 C ATOM 219 C PRO A 15 -3.360 2.075 -6.026 1.00 0.00 C ATOM 220 O PRO A 15 -3.734 2.998 -6.751 1.00 0.00 O ATOM 221 CB PRO A 15 -1.009 2.419 -6.947 1.00 0.00 C ATOM 222 CG PRO A 15 0.043 1.471 -7.475 1.00 0.00 C ATOM 223 CD PRO A 15 -0.419 0.038 -7.143 1.00 0.00 C ATOM 0 HA PRO A 15 -1.643 1.536 -5.028 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.562 2.887 -7.761 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.559 3.223 -6.365 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.166 1.595 -8.551 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.010 1.678 -7.018 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.330 -0.628 -8.001 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.165 -0.402 -6.335 1.00 0.00 H new ATOM 231 N ARG A 16 -4.155 1.465 -5.145 1.00 0.00 N ATOM 232 CA ARG A 16 -5.552 1.852 -4.971 1.00 0.00 C ATOM 233 C ARG A 16 -5.819 2.218 -3.516 1.00 0.00 C ATOM 234 O ARG A 16 -5.999 3.390 -3.184 1.00 0.00 O ATOM 235 CB ARG A 16 -6.483 0.707 -5.383 1.00 0.00 C ATOM 236 CG ARG A 16 -7.873 0.944 -4.792 1.00 0.00 C ATOM 237 CD ARG A 16 -8.346 2.354 -5.150 1.00 0.00 C ATOM 238 NE ARG A 16 -7.933 2.697 -6.506 1.00 0.00 N ATOM 239 CZ ARG A 16 -8.383 3.795 -7.105 1.00 0.00 C ATOM 240 NH1 ARG A 16 -9.201 4.593 -6.475 1.00 0.00 N ATOM 241 NH2 ARG A 16 -8.005 4.075 -8.322 1.00 0.00 N ATOM 0 H ARG A 16 -3.853 0.700 -4.541 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.747 2.717 -5.606 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -6.543 0.646 -6.470 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -6.084 -0.245 -5.032 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -8.575 0.205 -5.178 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.845 0.822 -3.709 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -9.431 2.413 -5.067 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.933 3.074 -4.444 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.288 2.084 -7.003 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -9.495 4.374 -5.523 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -9.546 5.436 -6.934 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.365 3.451 -8.813 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.350 4.917 -8.782 1.00 0.00 H new ATOM 255 N ASP A 17 -5.841 1.208 -2.650 1.00 0.00 N ATOM 256 CA ASP A 17 -6.084 1.444 -1.233 1.00 0.00 C ATOM 257 C ASP A 17 -4.936 2.239 -0.621 1.00 0.00 C ATOM 258 O ASP A 17 -3.766 1.901 -0.802 1.00 0.00 O ATOM 259 CB ASP A 17 -6.242 0.113 -0.495 1.00 0.00 C ATOM 260 CG ASP A 17 -5.159 -0.864 -0.937 1.00 0.00 C ATOM 261 OD1 ASP A 17 -4.661 -0.707 -2.039 1.00 0.00 O ATOM 262 OD2 ASP A 17 -4.843 -1.754 -0.164 1.00 0.00 O ATOM 0 H ASP A 17 -5.695 0.230 -2.902 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.004 2.019 -1.133 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -6.179 0.275 0.581 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.227 -0.308 -0.696 1.00 0.00 H new ATOM 267 N TRP A 18 -5.280 3.297 0.102 1.00 0.00 N ATOM 268 CA TRP A 18 -4.276 4.138 0.740 1.00 0.00 C ATOM 269 C TRP A 18 -4.755 4.568 2.119 1.00 0.00 C ATOM 270 O TRP A 18 -5.949 4.527 2.413 1.00 0.00 O ATOM 271 CB TRP A 18 -4.000 5.374 -0.118 1.00 0.00 C ATOM 272 CG TRP A 18 -5.266 6.146 -0.313 1.00 0.00 C ATOM 273 CD1 TRP A 18 -6.361 5.692 -0.965 1.00 0.00 C ATOM 274 CD2 TRP A 18 -5.586 7.496 0.131 1.00 0.00 C ATOM 275 NE1 TRP A 18 -7.332 6.677 -0.949 1.00 0.00 N ATOM 276 CE2 TRP A 18 -6.901 7.808 -0.284 1.00 0.00 C ATOM 277 CE3 TRP A 18 -4.867 8.470 0.850 1.00 0.00 C ATOM 278 CZ2 TRP A 18 -7.485 9.043 0.002 1.00 0.00 C ATOM 279 CZ3 TRP A 18 -5.451 9.714 1.139 1.00 0.00 C ATOM 280 CH2 TRP A 18 -6.757 10.000 0.716 1.00 0.00 C ATOM 0 H TRP A 18 -6.243 3.592 0.261 1.00 0.00 H new ATOM 0 HA TRP A 18 -3.355 3.564 0.844 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.250 6.002 0.363 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.593 5.075 -1.084 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -6.461 4.719 -1.423 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -8.253 6.580 -1.376 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -3.861 8.259 1.181 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.491 9.258 -0.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -4.891 10.455 1.690 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -7.200 10.959 0.941 1.00 0.00 H new ATOM 291 N ARG A 19 -3.818 4.976 2.964 1.00 0.00 N ATOM 292 CA ARG A 19 -4.162 5.408 4.311 1.00 0.00 C ATOM 293 C ARG A 19 -3.323 6.614 4.715 1.00 0.00 C ATOM 294 O ARG A 19 -2.278 6.883 4.122 1.00 0.00 O ATOM 295 CB ARG A 19 -3.936 4.259 5.294 1.00 0.00 C ATOM 296 CG ARG A 19 -4.075 4.769 6.728 1.00 0.00 C ATOM 297 CD ARG A 19 -4.402 3.595 7.651 1.00 0.00 C ATOM 298 NE ARG A 19 -3.966 2.343 7.041 1.00 0.00 N ATOM 299 CZ ARG A 19 -3.468 1.357 7.783 1.00 0.00 C ATOM 300 NH1 ARG A 19 -3.418 1.481 9.080 1.00 0.00 N ATOM 301 NH2 ARG A 19 -3.038 0.261 7.215 1.00 0.00 N ATOM 0 H ARG A 19 -2.823 5.017 2.743 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.213 5.697 4.330 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.658 3.463 5.110 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.945 3.831 5.145 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.150 5.251 7.046 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.862 5.521 6.784 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.909 3.731 8.614 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.474 3.561 7.844 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.044 2.222 6.031 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.760 2.333 9.524 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.037 0.726 9.650 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.084 0.160 6.201 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.657 -0.493 7.786 1.00 0.00 H new ATOM 315 N VAL A 20 -3.788 7.340 5.725 1.00 0.00 N ATOM 316 CA VAL A 20 -3.072 8.518 6.195 1.00 0.00 C ATOM 317 C VAL A 20 -2.442 8.245 7.553 1.00 0.00 C ATOM 318 O VAL A 20 -3.138 8.054 8.551 1.00 0.00 O ATOM 319 CB VAL A 20 -4.031 9.704 6.297 1.00 0.00 C ATOM 320 CG1 VAL A 20 -3.243 10.968 6.646 1.00 0.00 C ATOM 321 CG2 VAL A 20 -4.738 9.901 4.953 1.00 0.00 C ATOM 0 H VAL A 20 -4.650 7.136 6.230 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.282 8.756 5.482 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.770 9.510 7.074 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.926 11.814 6.719 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.735 10.828 7.600 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.505 11.163 5.868 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.423 10.746 5.023 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.997 10.097 4.178 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.298 9.000 4.701 1.00 0.00 H new ATOM 331 N LYS A 21 -1.116 8.218 7.573 1.00 0.00 N ATOM 332 CA LYS A 21 -0.382 7.955 8.801 1.00 0.00 C ATOM 333 C LYS A 21 0.475 9.160 9.179 1.00 0.00 C ATOM 334 O LYS A 21 1.415 9.512 8.467 1.00 0.00 O ATOM 335 CB LYS A 21 0.511 6.731 8.601 1.00 0.00 C ATOM 336 CG LYS A 21 0.807 6.071 9.952 1.00 0.00 C ATOM 337 CD LYS A 21 0.127 4.701 10.009 1.00 0.00 C ATOM 338 CE LYS A 21 0.971 3.677 9.247 1.00 0.00 C ATOM 339 NZ LYS A 21 0.222 2.392 9.140 1.00 0.00 N ATOM 0 H LYS A 21 -0.529 8.375 6.754 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.092 7.767 9.606 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.021 6.018 7.938 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.443 7.026 8.119 1.00 0.00 H new ATOM 0 HG2 LYS A 21 1.883 5.961 10.087 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.446 6.702 10.764 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.005 4.387 11.046 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.871 4.761 9.574 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.209 4.055 8.253 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.918 3.516 9.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.511 1.893 8.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.431 1.798 9.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.799 2.587 9.103 1.00 0.00 H new ATOM 353 N ASN A 22 0.141 9.789 10.300 1.00 0.00 N ATOM 354 CA ASN A 22 0.886 10.955 10.761 1.00 0.00 C ATOM 355 C ASN A 22 1.050 11.967 9.632 1.00 0.00 C ATOM 356 O ASN A 22 0.083 12.320 8.956 1.00 0.00 O ATOM 357 CB ASN A 22 2.266 10.529 11.266 1.00 0.00 C ATOM 358 CG ASN A 22 2.133 9.335 12.204 1.00 0.00 C ATOM 359 OD1 ASN A 22 1.126 8.627 12.171 1.00 0.00 O ATOM 360 ND2 ASN A 22 3.096 9.066 13.043 1.00 0.00 N ATOM 0 H ASN A 22 -0.635 9.514 10.903 1.00 0.00 H new ATOM 0 HA ASN A 22 0.328 11.419 11.574 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.907 10.270 10.423 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.744 11.359 11.786 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.015 8.268 13.673 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.929 9.654 13.069 1.00 0.00 H new ATOM 367 N ARG A 23 2.281 12.427 9.434 1.00 0.00 N ATOM 368 CA ARG A 23 2.562 13.397 8.383 1.00 0.00 C ATOM 369 C ARG A 23 2.874 12.686 7.069 1.00 0.00 C ATOM 370 O ARG A 23 3.162 13.327 6.059 1.00 0.00 O ATOM 371 CB ARG A 23 3.748 14.276 8.791 1.00 0.00 C ATOM 372 CG ARG A 23 3.250 15.424 9.671 1.00 0.00 C ATOM 373 CD ARG A 23 4.388 16.416 9.911 1.00 0.00 C ATOM 374 NE ARG A 23 3.848 17.738 10.208 1.00 0.00 N ATOM 375 CZ ARG A 23 3.257 17.993 11.371 1.00 0.00 C ATOM 376 NH1 ARG A 23 3.164 17.058 12.276 1.00 0.00 N ATOM 377 NH2 ARG A 23 2.771 19.181 11.611 1.00 0.00 N ATOM 0 H ARG A 23 3.094 12.146 9.983 1.00 0.00 H new ATOM 0 HA ARG A 23 1.680 14.022 8.241 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.486 13.683 9.331 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.244 14.671 7.904 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.411 15.927 9.190 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.886 15.035 10.622 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.010 16.075 10.739 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.029 16.466 9.031 1.00 0.00 H new ATOM 0 HE ARG A 23 3.925 18.479 9.512 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.545 16.130 12.092 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.710 17.255 13.168 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.845 19.914 10.906 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.318 19.376 12.504 1.00 0.00 H new ATOM 391 N HIS A 24 2.814 11.358 7.094 1.00 0.00 N ATOM 392 CA HIS A 24 3.090 10.565 5.903 1.00 0.00 C ATOM 393 C HIS A 24 1.824 9.893 5.391 1.00 0.00 C ATOM 394 O HIS A 24 0.850 9.725 6.126 1.00 0.00 O ATOM 395 CB HIS A 24 4.124 9.477 6.210 1.00 0.00 C ATOM 396 CG HIS A 24 5.239 10.052 7.038 1.00 0.00 C ATOM 397 ND1 HIS A 24 6.055 9.259 7.828 1.00 0.00 N ATOM 398 CD2 HIS A 24 5.686 11.339 7.211 1.00 0.00 C ATOM 399 CE1 HIS A 24 6.942 10.068 8.436 1.00 0.00 C ATOM 400 NE2 HIS A 24 6.761 11.346 8.095 1.00 0.00 N ATOM 0 H HIS A 24 2.578 10.811 7.922 1.00 0.00 H new ATOM 0 HA HIS A 24 3.477 11.243 5.142 1.00 0.00 H new ATOM 0 HB2 HIS A 24 3.650 8.653 6.744 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.522 9.069 5.281 1.00 0.00 H new ATOM 0 HD2 HIS A 24 5.267 12.213 6.734 1.00 0.00 H new ATOM 0 HE1 HIS A 24 7.707 9.725 9.117 1.00 0.00 H new ATOM 0 HE2 HIS A 24 7.296 12.154 8.414 1.00 0.00 H new ATOM 409 N LEU A 25 1.867 9.479 4.134 1.00 0.00 N ATOM 410 CA LEU A 25 0.745 8.786 3.521 1.00 0.00 C ATOM 411 C LEU A 25 1.128 7.328 3.351 1.00 0.00 C ATOM 412 O LEU A 25 2.310 6.994 3.394 1.00 0.00 O ATOM 413 CB LEU A 25 0.417 9.390 2.152 1.00 0.00 C ATOM 414 CG LEU A 25 -0.624 10.498 2.309 1.00 0.00 C ATOM 415 CD1 LEU A 25 -0.318 11.628 1.323 1.00 0.00 C ATOM 416 CD2 LEU A 25 -2.017 9.935 2.016 1.00 0.00 C ATOM 0 H LEU A 25 2.669 9.611 3.518 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.135 8.884 4.156 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.322 9.791 1.695 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.039 8.616 1.484 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.593 10.883 3.328 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.060 12.419 1.434 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.674 12.030 1.527 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.350 11.241 0.305 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.760 10.725 2.128 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.047 9.551 0.997 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.238 9.128 2.715 1.00 0.00 H new ATOM 428 N ARG A 26 0.150 6.459 3.177 1.00 0.00 N ATOM 429 CA ARG A 26 0.455 5.046 3.018 1.00 0.00 C ATOM 430 C ARG A 26 -0.325 4.443 1.863 1.00 0.00 C ATOM 431 O ARG A 26 -1.553 4.363 1.899 1.00 0.00 O ATOM 432 CB ARG A 26 0.131 4.289 4.303 1.00 0.00 C ATOM 433 CG ARG A 26 0.648 2.851 4.194 1.00 0.00 C ATOM 434 CD ARG A 26 1.583 2.553 5.366 1.00 0.00 C ATOM 435 NE ARG A 26 1.828 1.119 5.463 1.00 0.00 N ATOM 436 CZ ARG A 26 2.912 0.649 6.070 1.00 0.00 C ATOM 437 NH1 ARG A 26 3.777 1.473 6.595 1.00 0.00 N ATOM 438 NH2 ARG A 26 3.111 -0.638 6.143 1.00 0.00 N ATOM 0 H ARG A 26 -0.841 6.697 3.142 1.00 0.00 H new ATOM 0 HA ARG A 26 1.519 4.957 2.801 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.590 4.788 5.157 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.945 4.288 4.475 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.188 2.152 4.196 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.176 2.714 3.250 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.526 3.082 5.232 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.142 2.918 6.294 1.00 0.00 H new ATOM 0 HE ARG A 26 1.156 0.466 5.058 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.621 2.480 6.540 1.00 0.00 H new ATOM 0 HH12 ARG A 26 4.609 1.111 7.061 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.435 -1.283 5.734 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.943 -1.000 6.609 1.00 0.00 H new ATOM 452 N ILE A 27 0.251 3.966 0.880 1.00 0.00 N ATOM 453 CA ILE A 27 -0.375 3.348 -0.276 1.00 0.00 C ATOM 454 C ILE A 27 -0.065 1.859 -0.287 1.00 0.00 C ATOM 455 O ILE A 27 0.977 1.429 0.205 1.00 0.00 O ATOM 456 CB ILE A 27 0.127 3.983 -1.573 1.00 0.00 C ATOM 457 CG1 ILE A 27 -0.532 5.349 -1.765 1.00 0.00 C ATOM 458 CG2 ILE A 27 -0.237 3.076 -2.751 1.00 0.00 C ATOM 459 CD1 ILE A 27 0.276 6.415 -1.021 1.00 0.00 C ATOM 0 H ILE A 27 1.268 3.973 0.806 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.452 3.503 -0.209 1.00 0.00 H new ATOM 0 HB ILE A 27 1.209 4.107 -1.522 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.586 5.593 -2.826 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.556 5.327 -1.391 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.119 3.524 -3.679 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.230 2.100 -2.617 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.319 2.957 -2.797 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -0.194 7.389 -1.158 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.306 6.173 0.041 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.292 6.443 -1.416 1.00 0.00 H new ATOM 471 N TYR A 28 -0.826 1.113 -0.867 1.00 0.00 N ATOM 472 CA TYR A 28 -0.643 -0.330 -0.918 1.00 0.00 C ATOM 473 C TYR A 28 -0.461 -0.807 -2.355 1.00 0.00 C ATOM 474 O TYR A 28 -0.931 -0.166 -3.295 1.00 0.00 O ATOM 475 CB TYR A 28 -1.859 -1.013 -0.307 1.00 0.00 C ATOM 476 CG TYR A 28 -1.851 -0.811 1.189 1.00 0.00 C ATOM 477 CD1 TYR A 28 -0.844 -1.393 1.969 1.00 0.00 C ATOM 478 CD2 TYR A 28 -2.848 -0.037 1.796 1.00 0.00 C ATOM 479 CE1 TYR A 28 -0.835 -1.202 3.355 1.00 0.00 C ATOM 480 CE2 TYR A 28 -2.837 0.156 3.183 1.00 0.00 C ATOM 481 CZ TYR A 28 -1.830 -0.426 3.963 1.00 0.00 C ATOM 482 OH TYR A 28 -1.819 -0.235 5.328 1.00 0.00 O ATOM 0 H TYR A 28 -1.655 1.438 -1.365 1.00 0.00 H new ATOM 0 HA TYR A 28 0.254 -0.586 -0.354 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -2.773 -0.602 -0.735 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.847 -2.078 -0.541 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.075 -1.989 1.501 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.625 0.411 1.195 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.060 -1.653 3.957 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.605 0.754 3.651 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.013 -0.642 5.709 1.00 0.00 H new ATOM 492 N ASN A 29 0.215 -1.940 -2.519 1.00 0.00 N ATOM 493 CA ASN A 29 0.441 -2.493 -3.850 1.00 0.00 C ATOM 494 C ASN A 29 -0.705 -3.424 -4.227 1.00 0.00 C ATOM 495 O ASN A 29 -0.483 -4.514 -4.748 1.00 0.00 O ATOM 496 CB ASN A 29 1.763 -3.263 -3.885 1.00 0.00 C ATOM 497 CG ASN A 29 2.928 -2.292 -4.037 1.00 0.00 C ATOM 498 OD1 ASN A 29 3.282 -1.915 -5.155 1.00 0.00 O ATOM 499 ND2 ASN A 29 3.548 -1.862 -2.973 1.00 0.00 N ATOM 0 H ASN A 29 0.612 -2.488 -1.756 1.00 0.00 H new ATOM 0 HA ASN A 29 0.489 -1.673 -4.566 1.00 0.00 H new ATOM 0 HB2 ASN A 29 1.880 -3.843 -2.970 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.759 -3.971 -4.713 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.328 -1.212 -3.065 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.252 -2.176 -2.049 1.00 0.00 H new ATOM 506 N MET A 30 -1.928 -2.976 -3.946 1.00 0.00 N ATOM 507 CA MET A 30 -3.128 -3.762 -4.239 1.00 0.00 C ATOM 508 C MET A 30 -4.287 -3.271 -3.397 1.00 0.00 C ATOM 509 O MET A 30 -4.134 -2.947 -2.221 1.00 0.00 O ATOM 510 CB MET A 30 -2.882 -5.245 -3.946 1.00 0.00 C ATOM 511 CG MET A 30 -2.784 -6.027 -5.259 1.00 0.00 C ATOM 512 SD MET A 30 -2.482 -7.774 -4.895 1.00 0.00 S ATOM 513 CE MET A 30 -1.008 -7.550 -3.869 1.00 0.00 C ATOM 0 H MET A 30 -2.115 -2.071 -3.515 1.00 0.00 H new ATOM 0 HA MET A 30 -3.368 -3.642 -5.296 1.00 0.00 H new ATOM 0 HB2 MET A 30 -1.963 -5.364 -3.373 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.692 -5.643 -3.335 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.706 -5.917 -5.831 1.00 0.00 H new ATOM 0 HG3 MET A 30 -1.978 -5.627 -5.874 1.00 0.00 H new ATOM 0 HE1 MET A 30 -0.507 -8.509 -3.737 1.00 0.00 H new ATOM 0 HE2 MET A 30 -0.329 -6.850 -4.356 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.299 -7.156 -2.895 1.00 0.00 H new ATOM 523 N CYS A 31 -5.443 -3.217 -4.025 1.00 0.00 N ATOM 524 CA CYS A 31 -6.647 -2.768 -3.364 1.00 0.00 C ATOM 525 C CYS A 31 -6.974 -3.663 -2.170 1.00 0.00 C ATOM 526 O CYS A 31 -6.348 -4.705 -1.971 1.00 0.00 O ATOM 527 CB CYS A 31 -7.789 -2.803 -4.367 1.00 0.00 C ATOM 528 SG CYS A 31 -7.119 -2.620 -6.042 1.00 0.00 S ATOM 0 H CYS A 31 -5.573 -3.482 -5.002 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.501 -1.753 -2.994 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.335 -3.743 -4.282 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.498 -2.002 -4.157 1.00 0.00 H new ATOM 533 N LYS A 32 -7.957 -3.245 -1.379 1.00 0.00 N ATOM 534 CA LYS A 32 -8.368 -4.005 -0.200 1.00 0.00 C ATOM 535 C LYS A 32 -8.824 -5.407 -0.579 1.00 0.00 C ATOM 536 O LYS A 32 -8.603 -6.366 0.158 1.00 0.00 O ATOM 537 CB LYS A 32 -9.520 -3.283 0.496 1.00 0.00 C ATOM 538 CG LYS A 32 -9.422 -3.499 2.007 1.00 0.00 C ATOM 539 CD LYS A 32 -8.433 -2.498 2.605 1.00 0.00 C ATOM 540 CE LYS A 32 -8.242 -2.795 4.093 1.00 0.00 C ATOM 541 NZ LYS A 32 -7.571 -1.636 4.747 1.00 0.00 N ATOM 0 H LYS A 32 -8.484 -2.385 -1.531 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.509 -4.085 0.467 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.486 -2.218 0.268 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.474 -3.658 0.126 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.403 -3.375 2.467 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.097 -4.518 2.219 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.477 -2.561 2.085 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.803 -1.481 2.471 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.207 -2.984 4.564 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.642 -3.696 4.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.440 -1.836 5.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -6.644 -1.476 4.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.160 -0.786 4.636 1.00 0.00 H new ATOM 555 N THR A 33 -9.475 -5.515 -1.725 1.00 0.00 N ATOM 556 CA THR A 33 -9.973 -6.801 -2.190 1.00 0.00 C ATOM 557 C THR A 33 -8.817 -7.749 -2.496 1.00 0.00 C ATOM 558 O THR A 33 -8.637 -8.760 -1.817 1.00 0.00 O ATOM 559 CB THR A 33 -10.827 -6.597 -3.440 1.00 0.00 C ATOM 560 OG1 THR A 33 -12.072 -6.020 -3.069 1.00 0.00 O ATOM 561 CG2 THR A 33 -11.066 -7.942 -4.122 1.00 0.00 C ATOM 0 H THR A 33 -9.671 -4.732 -2.349 1.00 0.00 H new ATOM 0 HA THR A 33 -10.581 -7.247 -1.403 1.00 0.00 H new ATOM 0 HB THR A 33 -10.310 -5.932 -4.131 1.00 0.00 H new ATOM 0 HG1 THR A 33 -12.722 -6.154 -3.790 1.00 0.00 H new ATOM 0 HG21 THR A 33 -11.675 -7.795 -5.014 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.110 -8.382 -4.405 1.00 0.00 H new ATOM 0 HG23 THR A 33 -11.584 -8.611 -3.435 1.00 0.00 H new ATOM 569 N CYS A 34 -8.034 -7.415 -3.517 1.00 0.00 N ATOM 570 CA CYS A 34 -6.897 -8.248 -3.893 1.00 0.00 C ATOM 571 C CYS A 34 -5.973 -8.461 -2.700 1.00 0.00 C ATOM 572 O CYS A 34 -5.264 -9.464 -2.627 1.00 0.00 O ATOM 573 CB CYS A 34 -6.115 -7.620 -5.050 1.00 0.00 C ATOM 574 SG CYS A 34 -6.058 -5.823 -4.866 1.00 0.00 S ATOM 0 H CYS A 34 -8.163 -6.583 -4.093 1.00 0.00 H new ATOM 0 HA CYS A 34 -7.284 -9.213 -4.220 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.102 -8.022 -5.074 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.584 -7.881 -5.999 1.00 0.00 H new ATOM 579 N PHE A 35 -5.980 -7.512 -1.770 1.00 0.00 N ATOM 580 CA PHE A 35 -5.132 -7.614 -0.587 1.00 0.00 C ATOM 581 C PHE A 35 -5.403 -8.923 0.131 1.00 0.00 C ATOM 582 O PHE A 35 -4.484 -9.672 0.461 1.00 0.00 O ATOM 583 CB PHE A 35 -5.398 -6.445 0.364 1.00 0.00 C ATOM 584 CG PHE A 35 -4.659 -6.672 1.663 1.00 0.00 C ATOM 585 CD1 PHE A 35 -3.284 -6.945 1.654 1.00 0.00 C ATOM 586 CD2 PHE A 35 -5.350 -6.605 2.878 1.00 0.00 C ATOM 587 CE1 PHE A 35 -2.604 -7.152 2.860 1.00 0.00 C ATOM 588 CE2 PHE A 35 -4.669 -6.812 4.084 1.00 0.00 C ATOM 589 CZ PHE A 35 -3.295 -7.085 4.075 1.00 0.00 C ATOM 0 H PHE A 35 -6.557 -6.672 -1.811 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.090 -7.582 -0.904 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -5.073 -5.510 -0.093 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.467 -6.353 0.553 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.749 -6.996 0.717 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.409 -6.394 2.886 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.545 -7.364 2.853 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.203 -6.761 5.021 1.00 0.00 H new ATOM 0 HZ PHE A 35 -2.769 -7.244 5.005 1.00 0.00 H new ATOM 599 N ASN A 36 -6.681 -9.202 0.346 1.00 0.00 N ATOM 600 CA ASN A 36 -7.082 -10.433 0.998 1.00 0.00 C ATOM 601 C ASN A 36 -6.707 -11.602 0.108 1.00 0.00 C ATOM 602 O ASN A 36 -6.194 -12.623 0.566 1.00 0.00 O ATOM 603 CB ASN A 36 -8.592 -10.425 1.223 1.00 0.00 C ATOM 604 CG ASN A 36 -8.963 -9.332 2.218 1.00 0.00 C ATOM 605 OD1 ASN A 36 -9.329 -9.623 3.356 1.00 0.00 O ATOM 606 ND2 ASN A 36 -8.888 -8.080 1.853 1.00 0.00 N ATOM 0 H ASN A 36 -7.453 -8.592 0.078 1.00 0.00 H new ATOM 0 HA ASN A 36 -6.579 -10.523 1.961 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -9.108 -10.259 0.278 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -8.918 -11.395 1.598 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -9.133 -7.341 2.512 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.584 -7.841 0.909 1.00 0.00 H new ATOM 613 N ASN A 37 -6.956 -11.417 -1.180 1.00 0.00 N ATOM 614 CA ASN A 37 -6.638 -12.430 -2.172 1.00 0.00 C ATOM 615 C ASN A 37 -5.132 -12.584 -2.283 1.00 0.00 C ATOM 616 O ASN A 37 -4.620 -13.670 -2.552 1.00 0.00 O ATOM 617 CB ASN A 37 -7.218 -12.031 -3.527 1.00 0.00 C ATOM 618 CG ASN A 37 -7.846 -13.243 -4.208 1.00 0.00 C ATOM 619 OD1 ASN A 37 -7.172 -13.961 -4.946 1.00 0.00 O ATOM 620 ND2 ASN A 37 -9.106 -13.513 -4.004 1.00 0.00 N ATOM 0 H ASN A 37 -7.379 -10.571 -1.562 1.00 0.00 H new ATOM 0 HA ASN A 37 -7.074 -13.380 -1.864 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.967 -11.250 -3.395 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -6.433 -11.616 -4.159 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -9.534 -14.321 -4.457 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -9.663 -12.917 -3.392 1.00 0.00 H new ATOM 627 N SER A 38 -4.432 -11.480 -2.063 1.00 0.00 N ATOM 628 CA SER A 38 -2.981 -11.484 -2.126 1.00 0.00 C ATOM 629 C SER A 38 -2.446 -12.434 -1.079 1.00 0.00 C ATOM 630 O SER A 38 -1.396 -13.050 -1.258 1.00 0.00 O ATOM 631 CB SER A 38 -2.431 -10.081 -1.883 1.00 0.00 C ATOM 632 OG SER A 38 -2.474 -9.790 -0.492 1.00 0.00 O ATOM 0 H SER A 38 -4.845 -10.574 -1.840 1.00 0.00 H new ATOM 0 HA SER A 38 -2.666 -11.809 -3.117 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.406 -10.012 -2.248 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.017 -9.348 -2.437 1.00 0.00 H new ATOM 0 HG SER A 38 -3.319 -10.114 -0.116 1.00 0.00 H new ATOM 638 N ILE A 39 -3.196 -12.581 0.004 1.00 0.00 N ATOM 639 CA ILE A 39 -2.789 -13.499 1.047 1.00 0.00 C ATOM 640 C ILE A 39 -2.826 -14.892 0.466 1.00 0.00 C ATOM 641 O ILE A 39 -2.059 -15.773 0.846 1.00 0.00 O ATOM 642 CB ILE A 39 -3.723 -13.397 2.252 1.00 0.00 C ATOM 643 CG1 ILE A 39 -4.022 -11.923 2.526 1.00 0.00 C ATOM 644 CG2 ILE A 39 -3.050 -14.021 3.476 1.00 0.00 C ATOM 645 CD1 ILE A 39 -4.715 -11.782 3.883 1.00 0.00 C ATOM 0 H ILE A 39 -4.071 -12.086 0.178 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.785 -13.256 1.394 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.652 -13.928 2.045 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.097 -11.346 2.517 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.657 -11.518 1.738 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.717 -13.948 4.335 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.831 -15.070 3.275 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.122 -13.491 3.691 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.927 -10.730 4.076 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.648 -12.345 3.875 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.064 -12.170 4.666 1.00 0.00 H new ATOM 657 N LYS A 40 -3.720 -15.060 -0.494 1.00 0.00 N ATOM 658 CA LYS A 40 -3.853 -16.328 -1.186 1.00 0.00 C ATOM 659 C LYS A 40 -2.755 -16.445 -2.232 1.00 0.00 C ATOM 660 O LYS A 40 -1.820 -17.234 -2.102 1.00 0.00 O ATOM 661 CB LYS A 40 -5.218 -16.411 -1.870 1.00 0.00 C ATOM 662 CG LYS A 40 -6.024 -17.568 -1.274 1.00 0.00 C ATOM 663 CD LYS A 40 -5.434 -18.897 -1.749 1.00 0.00 C ATOM 664 CE LYS A 40 -6.380 -20.042 -1.377 1.00 0.00 C ATOM 665 NZ LYS A 40 -7.388 -20.227 -2.458 1.00 0.00 N ATOM 0 H LYS A 40 -4.363 -14.334 -0.811 1.00 0.00 H new ATOM 0 HA LYS A 40 -3.766 -17.141 -0.466 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.758 -15.473 -1.740 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.090 -16.559 -2.942 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.004 -17.517 -0.185 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.068 -17.492 -1.577 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.282 -18.874 -2.828 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.457 -19.056 -1.293 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.814 -20.962 -1.232 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.880 -19.823 -0.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.030 -21.005 -2.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.935 -19.351 -2.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.903 -20.455 -3.349 1.00 0.00 H new ATOM 679 N SER A 41 -2.898 -15.631 -3.270 1.00 0.00 N ATOM 680 CA SER A 41 -1.943 -15.601 -4.366 1.00 0.00 C ATOM 681 C SER A 41 -0.604 -15.038 -3.907 1.00 0.00 C ATOM 682 O SER A 41 0.447 -15.634 -4.138 1.00 0.00 O ATOM 683 CB SER A 41 -2.493 -14.749 -5.509 1.00 0.00 C ATOM 684 OG SER A 41 -3.441 -15.510 -6.247 1.00 0.00 O ATOM 0 H SER A 41 -3.674 -14.978 -3.374 1.00 0.00 H new ATOM 0 HA SER A 41 -1.788 -16.623 -4.712 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.961 -13.848 -5.114 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.681 -14.427 -6.161 1.00 0.00 H new ATOM 0 HG SER A 41 -3.797 -14.966 -6.980 1.00 0.00 H new ATOM 690 N GLY A 42 -0.655 -13.877 -3.260 1.00 0.00 N ATOM 691 CA GLY A 42 0.559 -13.232 -2.778 1.00 0.00 C ATOM 692 C GLY A 42 1.211 -14.074 -1.699 1.00 0.00 C ATOM 693 O GLY A 42 2.415 -14.328 -1.737 1.00 0.00 O ATOM 0 H GLY A 42 -1.516 -13.369 -3.059 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.254 -13.087 -3.605 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.322 -12.244 -2.384 1.00 0.00 H new ATOM 697 N ASP A 43 0.402 -14.517 -0.746 1.00 0.00 N ATOM 698 CA ASP A 43 0.897 -15.347 0.343 1.00 0.00 C ATOM 699 C ASP A 43 2.002 -14.633 1.115 1.00 0.00 C ATOM 700 O ASP A 43 1.895 -14.428 2.324 1.00 0.00 O ATOM 701 CB ASP A 43 1.423 -16.662 -0.225 1.00 0.00 C ATOM 702 CG ASP A 43 1.808 -17.611 0.905 1.00 0.00 C ATOM 703 OD1 ASP A 43 2.736 -17.292 1.630 1.00 0.00 O ATOM 704 OD2 ASP A 43 1.169 -18.643 1.029 1.00 0.00 O ATOM 0 H ASP A 43 -0.597 -14.316 -0.705 1.00 0.00 H new ATOM 0 HA ASP A 43 0.077 -15.545 1.033 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.662 -17.124 -0.854 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.288 -16.471 -0.860 1.00 0.00 H new ATOM 709 N ASP A 44 3.057 -14.255 0.409 1.00 0.00 N ATOM 710 CA ASP A 44 4.175 -13.560 1.037 1.00 0.00 C ATOM 711 C ASP A 44 5.254 -13.240 0.008 1.00 0.00 C ATOM 712 O ASP A 44 6.446 -13.387 0.281 1.00 0.00 O ATOM 713 CB ASP A 44 4.770 -14.422 2.154 1.00 0.00 C ATOM 714 CG ASP A 44 4.862 -15.876 1.702 1.00 0.00 C ATOM 715 OD1 ASP A 44 4.375 -16.174 0.624 1.00 0.00 O ATOM 716 OD2 ASP A 44 5.418 -16.671 2.443 1.00 0.00 O ATOM 0 H ASP A 44 3.164 -14.415 -0.593 1.00 0.00 H new ATOM 0 HA ASP A 44 3.804 -12.626 1.460 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.760 -14.053 2.421 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.151 -14.350 3.048 1.00 0.00 H new ATOM 721 N THR A 45 4.831 -12.805 -1.176 1.00 0.00 N ATOM 722 CA THR A 45 5.781 -12.471 -2.235 1.00 0.00 C ATOM 723 C THR A 45 5.315 -11.249 -3.024 1.00 0.00 C ATOM 724 O THR A 45 5.984 -10.817 -3.963 1.00 0.00 O ATOM 725 CB THR A 45 5.943 -13.657 -3.186 1.00 0.00 C ATOM 726 OG1 THR A 45 6.848 -13.306 -4.223 1.00 0.00 O ATOM 727 CG2 THR A 45 4.586 -14.021 -3.791 1.00 0.00 C ATOM 0 H THR A 45 3.850 -12.676 -1.425 1.00 0.00 H new ATOM 0 HA THR A 45 6.739 -12.241 -1.768 1.00 0.00 H new ATOM 0 HB THR A 45 6.332 -14.514 -2.636 1.00 0.00 H new ATOM 0 HG1 THR A 45 6.876 -12.331 -4.317 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.705 -14.867 -4.468 1.00 0.00 H new ATOM 0 HG22 THR A 45 3.892 -14.289 -2.994 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.193 -13.167 -4.342 1.00 0.00 H new ATOM 735 N TYR A 46 4.171 -10.695 -2.638 1.00 0.00 N ATOM 736 CA TYR A 46 3.635 -9.520 -3.319 1.00 0.00 C ATOM 737 C TYR A 46 3.156 -8.493 -2.300 1.00 0.00 C ATOM 738 O TYR A 46 2.278 -7.680 -2.585 1.00 0.00 O ATOM 739 CB TYR A 46 2.474 -9.925 -4.233 1.00 0.00 C ATOM 740 CG TYR A 46 2.640 -9.268 -5.584 1.00 0.00 C ATOM 741 CD1 TYR A 46 2.738 -7.873 -5.676 1.00 0.00 C ATOM 742 CD2 TYR A 46 2.696 -10.051 -6.742 1.00 0.00 C ATOM 743 CE1 TYR A 46 2.892 -7.264 -6.928 1.00 0.00 C ATOM 744 CE2 TYR A 46 2.849 -9.442 -7.993 1.00 0.00 C ATOM 745 CZ TYR A 46 2.947 -8.048 -8.086 1.00 0.00 C ATOM 746 OH TYR A 46 3.098 -7.448 -9.318 1.00 0.00 O ATOM 0 H TYR A 46 3.600 -11.036 -1.864 1.00 0.00 H new ATOM 0 HA TYR A 46 4.426 -9.076 -3.923 1.00 0.00 H new ATOM 0 HB2 TYR A 46 2.447 -11.009 -4.345 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.525 -9.627 -3.787 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.695 -7.268 -4.782 1.00 0.00 H new ATOM 0 HD2 TYR A 46 2.621 -11.126 -6.671 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.968 -6.189 -7.000 1.00 0.00 H new ATOM 0 HE2 TYR A 46 2.891 -10.047 -8.887 1.00 0.00 H new ATOM 0 HH TYR A 46 3.119 -8.135 -10.016 1.00 0.00 H new ATOM 756 N HIS A 47 3.745 -8.541 -1.111 1.00 0.00 N ATOM 757 CA HIS A 47 3.380 -7.615 -0.050 1.00 0.00 C ATOM 758 C HIS A 47 4.341 -6.433 -0.015 1.00 0.00 C ATOM 759 O HIS A 47 5.558 -6.605 -0.104 1.00 0.00 O ATOM 760 CB HIS A 47 3.396 -8.336 1.299 1.00 0.00 C ATOM 761 CG HIS A 47 2.224 -9.275 1.372 1.00 0.00 C ATOM 762 ND1 HIS A 47 2.147 -10.422 0.598 1.00 0.00 N ATOM 763 CD2 HIS A 47 1.071 -9.247 2.117 1.00 0.00 C ATOM 764 CE1 HIS A 47 0.983 -11.031 0.892 1.00 0.00 C ATOM 765 NE2 HIS A 47 0.289 -10.356 1.812 1.00 0.00 N ATOM 0 H HIS A 47 4.474 -9.209 -0.860 1.00 0.00 H new ATOM 0 HA HIS A 47 2.375 -7.241 -0.248 1.00 0.00 H new ATOM 0 HB2 HIS A 47 4.328 -8.889 1.418 1.00 0.00 H new ATOM 0 HB3 HIS A 47 3.348 -7.612 2.112 1.00 0.00 H new ATOM 0 HD2 HIS A 47 0.811 -8.480 2.832 1.00 0.00 H new ATOM 0 HE1 HIS A 47 0.651 -11.953 0.439 1.00 0.00 H new ATOM 0 HE2 HIS A 47 -0.619 -10.601 2.206 1.00 0.00 H new ATOM 774 N GLY A 48 3.784 -5.236 0.111 1.00 0.00 N ATOM 775 CA GLY A 48 4.590 -4.024 0.154 1.00 0.00 C ATOM 776 C GLY A 48 3.702 -2.795 0.043 1.00 0.00 C ATOM 777 O GLY A 48 2.604 -2.861 -0.508 1.00 0.00 O ATOM 0 H GLY A 48 2.779 -5.079 0.185 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.156 -3.989 1.085 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.315 -4.032 -0.660 1.00 0.00 H new ATOM 781 N HIS A 49 4.175 -1.674 0.573 1.00 0.00 N ATOM 782 CA HIS A 49 3.399 -0.443 0.525 1.00 0.00 C ATOM 783 C HIS A 49 4.298 0.755 0.244 1.00 0.00 C ATOM 784 O HIS A 49 5.512 0.698 0.435 1.00 0.00 O ATOM 785 CB HIS A 49 2.660 -0.235 1.849 1.00 0.00 C ATOM 786 CG HIS A 49 3.598 -0.501 2.994 1.00 0.00 C ATOM 787 ND1 HIS A 49 3.816 -1.776 3.493 1.00 0.00 N ATOM 788 CD2 HIS A 49 4.386 0.336 3.747 1.00 0.00 C ATOM 789 CE1 HIS A 49 4.702 -1.671 4.501 1.00 0.00 C ATOM 790 NE2 HIS A 49 5.081 -0.407 4.697 1.00 0.00 N ATOM 0 H HIS A 49 5.081 -1.592 1.035 1.00 0.00 H new ATOM 0 HA HIS A 49 2.674 -0.530 -0.284 1.00 0.00 H new ATOM 0 HB2 HIS A 49 2.277 0.784 1.908 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.800 -0.903 1.907 1.00 0.00 H new ATOM 0 HD2 HIS A 49 4.455 1.406 3.621 1.00 0.00 H new ATOM 0 HE1 HIS A 49 5.062 -2.508 5.081 1.00 0.00 H new ATOM 0 HE2 HIS A 49 5.739 -0.059 5.394 1.00 0.00 H new ATOM 799 N VAL A 50 3.836 1.875 -0.234 1.00 0.00 N ATOM 800 CA VAL A 50 4.572 3.091 -0.546 1.00 0.00 C ATOM 801 C VAL A 50 4.137 4.219 0.389 1.00 0.00 C ATOM 802 O VAL A 50 2.944 4.457 0.571 1.00 0.00 O ATOM 803 CB VAL A 50 4.315 3.482 -2.008 1.00 0.00 C ATOM 804 CG1 VAL A 50 4.213 5.003 -2.142 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.469 2.976 -2.874 1.00 0.00 C ATOM 0 H VAL A 50 2.842 1.981 -0.438 1.00 0.00 H new ATOM 0 HA VAL A 50 5.639 2.916 -0.405 1.00 0.00 H new ATOM 0 HB VAL A 50 3.377 3.034 -2.335 1.00 0.00 H new ATOM 0 HG11 VAL A 50 4.031 5.265 -3.184 1.00 0.00 H new ATOM 0 HG12 VAL A 50 3.391 5.368 -1.527 1.00 0.00 H new ATOM 0 HG13 VAL A 50 5.145 5.461 -1.811 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.291 3.251 -3.914 1.00 0.00 H new ATOM 0 HG22 VAL A 50 6.403 3.424 -2.534 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.537 1.891 -2.792 1.00 0.00 H new ATOM 815 N ASP A 51 4.960 4.869 1.008 1.00 0.00 N ATOM 816 CA ASP A 51 4.655 5.962 1.922 1.00 0.00 C ATOM 817 C ASP A 51 5.385 7.230 1.504 1.00 0.00 C ATOM 818 O ASP A 51 6.532 7.184 1.062 1.00 0.00 O ATOM 819 CB ASP A 51 5.060 5.590 3.350 1.00 0.00 C ATOM 820 CG ASP A 51 4.753 4.120 3.614 1.00 0.00 C ATOM 821 OD1 ASP A 51 3.709 3.665 3.179 1.00 0.00 O ATOM 822 OD2 ASP A 51 5.569 3.470 4.247 1.00 0.00 O ATOM 0 H ASP A 51 5.961 4.690 0.930 1.00 0.00 H new ATOM 0 HA ASP A 51 3.581 6.142 1.887 1.00 0.00 H new ATOM 0 HB2 ASP A 51 6.123 5.780 3.496 1.00 0.00 H new ATOM 0 HB3 ASP A 51 4.524 6.216 4.063 1.00 0.00 H new ATOM 827 N TRP A 52 4.712 8.364 1.656 1.00 0.00 N ATOM 828 CA TRP A 52 5.305 9.645 1.301 1.00 0.00 C ATOM 829 C TRP A 52 5.599 10.449 2.558 1.00 0.00 C ATOM 830 O TRP A 52 4.856 10.383 3.536 1.00 0.00 O ATOM 831 CB TRP A 52 4.351 10.434 0.402 1.00 0.00 C ATOM 832 CG TRP A 52 4.179 9.718 -0.899 1.00 0.00 C ATOM 833 CD1 TRP A 52 3.337 8.680 -1.109 1.00 0.00 C ATOM 834 CD2 TRP A 52 4.847 9.967 -2.169 1.00 0.00 C ATOM 835 NE1 TRP A 52 3.444 8.278 -2.428 1.00 0.00 N ATOM 836 CE2 TRP A 52 4.362 9.040 -3.121 1.00 0.00 C ATOM 837 CE3 TRP A 52 5.816 10.899 -2.584 1.00 0.00 C ATOM 838 CZ2 TRP A 52 4.823 9.037 -4.439 1.00 0.00 C ATOM 839 CZ3 TRP A 52 6.282 10.898 -3.908 1.00 0.00 C ATOM 840 CH2 TRP A 52 5.787 9.969 -4.833 1.00 0.00 C ATOM 0 H TRP A 52 3.761 8.422 2.020 1.00 0.00 H new ATOM 0 HA TRP A 52 6.236 9.462 0.764 1.00 0.00 H new ATOM 0 HB2 TRP A 52 3.386 10.552 0.894 1.00 0.00 H new ATOM 0 HB3 TRP A 52 4.744 11.436 0.228 1.00 0.00 H new ATOM 0 HD1 TRP A 52 2.688 8.238 -0.368 1.00 0.00 H new ATOM 0 HE1 TRP A 52 2.910 7.512 -2.838 1.00 0.00 H new ATOM 0 HE3 TRP A 52 6.204 11.620 -1.879 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 4.438 8.320 -5.149 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 7.026 11.617 -4.216 1.00 0.00 H new ATOM 0 HH2 TRP A 52 6.150 9.973 -5.850 1.00 0.00 H new ATOM 851 N LEU A 53 6.488 11.185 2.596 1.00 0.00 N ATOM 852 CA LEU A 53 6.866 11.997 3.742 1.00 0.00 C ATOM 853 C LEU A 53 6.639 13.471 3.436 1.00 0.00 C ATOM 854 O LEU A 53 6.560 13.871 2.274 1.00 0.00 O ATOM 855 CB LEU A 53 8.338 11.759 4.098 1.00 0.00 C ATOM 856 CG LEU A 53 8.447 11.311 5.556 1.00 0.00 C ATOM 857 CD1 LEU A 53 8.047 9.838 5.669 1.00 0.00 C ATOM 858 CD2 LEU A 53 9.890 11.480 6.035 1.00 0.00 C ATOM 0 H LEU A 53 7.103 11.329 1.795 1.00 0.00 H new ATOM 0 HA LEU A 53 6.247 11.711 4.592 1.00 0.00 H new ATOM 0 HB2 LEU A 53 8.763 11.000 3.441 1.00 0.00 H new ATOM 0 HB3 LEU A 53 8.912 12.673 3.944 1.00 0.00 H new ATOM 0 HG LEU A 53 7.783 11.918 6.172 1.00 0.00 H new ATOM 0 HD11 LEU A 53 8.125 9.519 6.708 1.00 0.00 H new ATOM 0 HD12 LEU A 53 7.020 9.713 5.327 1.00 0.00 H new ATOM 0 HD13 LEU A 53 8.711 9.232 5.053 1.00 0.00 H new ATOM 0 HD21 LEU A 53 9.968 11.161 7.074 1.00 0.00 H new ATOM 0 HD22 LEU A 53 10.552 10.872 5.418 1.00 0.00 H new ATOM 0 HD23 LEU A 53 10.180 12.528 5.955 1.00 0.00 H new ATOM 870 N MET A 54 6.716 14.298 4.417 1.00 0.00 N ATOM 871 CA MET A 54 6.481 15.724 4.256 1.00 0.00 C ATOM 872 C MET A 54 7.565 16.362 3.391 1.00 0.00 C ATOM 873 O MET A 54 7.581 17.579 3.204 1.00 0.00 O ATOM 874 CB MET A 54 6.448 16.397 5.626 1.00 0.00 C ATOM 875 CG MET A 54 7.842 16.349 6.254 1.00 0.00 C ATOM 876 SD MET A 54 7.730 16.785 8.007 1.00 0.00 S ATOM 877 CE MET A 54 8.467 15.270 8.666 1.00 0.00 C ATOM 0 H MET A 54 6.945 14.020 5.371 1.00 0.00 H new ATOM 0 HA MET A 54 5.521 15.862 3.758 1.00 0.00 H new ATOM 0 HB2 MET A 54 6.118 17.431 5.527 1.00 0.00 H new ATOM 0 HB3 MET A 54 5.729 15.894 6.273 1.00 0.00 H new ATOM 0 HG2 MET A 54 8.268 15.352 6.143 1.00 0.00 H new ATOM 0 HG3 MET A 54 8.509 17.040 5.738 1.00 0.00 H new ATOM 0 HE1 MET A 54 8.498 15.324 9.754 1.00 0.00 H new ATOM 0 HE2 MET A 54 7.868 14.412 8.362 1.00 0.00 H new ATOM 0 HE3 MET A 54 9.480 15.160 8.279 1.00 0.00 H new ATOM 887 N TYR A 55 8.465 15.539 2.860 1.00 0.00 N ATOM 888 CA TYR A 55 9.535 16.053 2.015 1.00 0.00 C ATOM 889 C TYR A 55 10.335 14.911 1.391 1.00 0.00 C ATOM 890 O TYR A 55 11.284 15.145 0.643 1.00 0.00 O ATOM 891 CB TYR A 55 10.458 16.965 2.839 1.00 0.00 C ATOM 892 CG TYR A 55 11.741 16.240 3.181 1.00 0.00 C ATOM 893 CD1 TYR A 55 11.819 15.465 4.343 1.00 0.00 C ATOM 894 CD2 TYR A 55 12.851 16.343 2.334 1.00 0.00 C ATOM 895 CE1 TYR A 55 13.006 14.792 4.659 1.00 0.00 C ATOM 896 CE2 TYR A 55 14.037 15.670 2.647 1.00 0.00 C ATOM 897 CZ TYR A 55 14.115 14.894 3.810 1.00 0.00 C ATOM 898 OH TYR A 55 15.284 14.230 4.120 1.00 0.00 O ATOM 0 H TYR A 55 8.475 14.528 2.998 1.00 0.00 H new ATOM 0 HA TYR A 55 9.089 16.632 1.206 1.00 0.00 H new ATOM 0 HB2 TYR A 55 10.683 17.871 2.276 1.00 0.00 H new ATOM 0 HB3 TYR A 55 9.952 17.275 3.753 1.00 0.00 H new ATOM 0 HD1 TYR A 55 10.963 15.386 4.997 1.00 0.00 H new ATOM 0 HD2 TYR A 55 12.792 16.943 1.438 1.00 0.00 H new ATOM 0 HE1 TYR A 55 13.066 14.195 5.557 1.00 0.00 H new ATOM 0 HE2 TYR A 55 14.892 15.749 1.992 1.00 0.00 H new ATOM 0 HH TYR A 55 15.954 14.406 3.427 1.00 0.00 H new ATOM 908 N THR A 56 10.149 13.701 1.639 1.00 0.00 N ATOM 909 CA THR A 56 10.849 12.538 1.098 1.00 0.00 C ATOM 910 C THR A 56 9.865 11.434 0.722 1.00 0.00 C ATOM 911 O THR A 56 8.731 11.413 1.194 1.00 0.00 O ATOM 912 CB THR A 56 11.845 12.005 2.131 1.00 0.00 C ATOM 913 OG1 THR A 56 12.230 13.060 3.001 1.00 0.00 O ATOM 914 CG2 THR A 56 13.079 11.454 1.415 1.00 0.00 C ATOM 0 H THR A 56 9.426 13.417 2.300 1.00 0.00 H new ATOM 0 HA THR A 56 11.382 12.848 0.199 1.00 0.00 H new ATOM 0 HB THR A 56 11.379 11.208 2.710 1.00 0.00 H new ATOM 0 HG1 THR A 56 13.040 13.490 2.655 1.00 0.00 H new ATOM 0 HG21 THR A 56 13.788 11.075 2.151 1.00 0.00 H new ATOM 0 HG22 THR A 56 12.782 10.645 0.747 1.00 0.00 H new ATOM 0 HG23 THR A 56 13.548 12.249 0.835 1.00 0.00 H new ATOM 922 N ASP A 57 10.117 10.486 -0.055 1.00 0.00 N ATOM 923 CA ASP A 57 9.271 9.373 -0.477 1.00 0.00 C ATOM 924 C ASP A 57 9.818 8.063 0.078 1.00 0.00 C ATOM 925 O ASP A 57 11.031 7.886 0.187 1.00 0.00 O ATOM 926 CB ASP A 57 9.214 9.298 -2.003 1.00 0.00 C ATOM 927 CG ASP A 57 8.858 7.881 -2.439 1.00 0.00 C ATOM 928 OD1 ASP A 57 8.132 7.223 -1.711 1.00 0.00 O ATOM 929 OD2 ASP A 57 9.316 7.474 -3.492 1.00 0.00 O ATOM 0 H ASP A 57 11.036 10.423 -0.494 1.00 0.00 H new ATOM 0 HA ASP A 57 8.265 9.536 -0.092 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.474 10.002 -2.383 1.00 0.00 H new ATOM 0 HB3 ASP A 57 10.176 9.587 -2.426 1.00 0.00 H new ATOM 934 N ALA A 58 8.922 7.146 0.429 1.00 0.00 N ATOM 935 CA ALA A 58 9.344 5.861 0.974 1.00 0.00 C ATOM 936 C ALA A 58 8.754 4.710 0.167 1.00 0.00 C ATOM 937 O ALA A 58 7.698 4.847 -0.451 1.00 0.00 O ATOM 938 CB ALA A 58 8.906 5.745 2.434 1.00 0.00 C ATOM 0 H ALA A 58 7.912 7.266 0.347 1.00 0.00 H new ATOM 0 HA ALA A 58 10.431 5.804 0.915 1.00 0.00 H new ATOM 0 HB1 ALA A 58 9.225 4.783 2.834 1.00 0.00 H new ATOM 0 HB2 ALA A 58 9.360 6.548 3.015 1.00 0.00 H new ATOM 0 HB3 ALA A 58 7.820 5.822 2.495 1.00 0.00 H new ATOM 944 N LYS A 59 9.442 3.574 0.184 1.00 0.00 N ATOM 945 CA LYS A 59 8.982 2.397 -0.540 1.00 0.00 C ATOM 946 C LYS A 59 9.233 1.147 0.285 1.00 0.00 C ATOM 947 O LYS A 59 10.252 1.034 0.964 1.00 0.00 O ATOM 948 CB LYS A 59 9.719 2.271 -1.874 1.00 0.00 C ATOM 949 CG LYS A 59 9.024 3.130 -2.931 1.00 0.00 C ATOM 950 CD LYS A 59 10.075 3.914 -3.717 1.00 0.00 C ATOM 951 CE LYS A 59 10.946 2.942 -4.516 1.00 0.00 C ATOM 952 NZ LYS A 59 12.352 3.018 -4.027 1.00 0.00 N ATOM 0 H LYS A 59 10.318 3.444 0.690 1.00 0.00 H new ATOM 0 HA LYS A 59 7.914 2.505 -0.726 1.00 0.00 H new ATOM 0 HB2 LYS A 59 10.756 2.587 -1.759 1.00 0.00 H new ATOM 0 HB3 LYS A 59 9.737 1.229 -2.193 1.00 0.00 H new ATOM 0 HG2 LYS A 59 8.445 2.499 -3.605 1.00 0.00 H new ATOM 0 HG3 LYS A 59 8.323 3.816 -2.455 1.00 0.00 H new ATOM 0 HD2 LYS A 59 9.589 4.621 -4.390 1.00 0.00 H new ATOM 0 HD3 LYS A 59 10.694 4.497 -3.035 1.00 0.00 H new ATOM 0 HE2 LYS A 59 10.567 1.926 -4.410 1.00 0.00 H new ATOM 0 HE3 LYS A 59 10.905 3.188 -5.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 12.820 2.100 -4.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 12.864 3.754 -4.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 12.355 3.253 -3.014 1.00 0.00 H new ATOM 966 N GLU A 60 8.302 0.207 0.221 1.00 0.00 N ATOM 967 CA GLU A 60 8.445 -1.030 0.968 1.00 0.00 C ATOM 968 C GLU A 60 7.973 -2.212 0.129 1.00 0.00 C ATOM 969 O GLU A 60 6.865 -2.717 0.311 1.00 0.00 O ATOM 970 CB GLU A 60 7.637 -0.946 2.263 1.00 0.00 C ATOM 971 CG GLU A 60 7.372 -2.352 2.799 1.00 0.00 C ATOM 972 CD GLU A 60 7.420 -2.343 4.323 1.00 0.00 C ATOM 973 OE1 GLU A 60 7.412 -1.262 4.889 1.00 0.00 O ATOM 974 OE2 GLU A 60 7.466 -3.416 4.902 1.00 0.00 O ATOM 0 H GLU A 60 7.449 0.277 -0.334 1.00 0.00 H new ATOM 0 HA GLU A 60 9.497 -1.178 1.212 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.181 -0.361 3.004 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.693 -0.432 2.081 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.398 -2.703 2.459 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.115 -3.046 2.407 1.00 0.00 H new ATOM 981 N PHE A 61 8.829 -2.648 -0.789 1.00 0.00 N ATOM 982 CA PHE A 61 8.504 -3.776 -1.657 1.00 0.00 C ATOM 983 C PHE A 61 8.923 -5.089 -0.998 1.00 0.00 C ATOM 984 O PHE A 61 8.260 -6.112 -1.156 1.00 0.00 O ATOM 985 CB PHE A 61 9.220 -3.627 -3.005 1.00 0.00 C ATOM 986 CG PHE A 61 8.201 -3.493 -4.113 1.00 0.00 C ATOM 987 CD1 PHE A 61 7.505 -4.621 -4.563 1.00 0.00 C ATOM 988 CD2 PHE A 61 7.952 -2.241 -4.689 1.00 0.00 C ATOM 989 CE1 PHE A 61 6.560 -4.498 -5.589 1.00 0.00 C ATOM 990 CE2 PHE A 61 7.006 -2.118 -5.714 1.00 0.00 C ATOM 991 CZ PHE A 61 6.310 -3.246 -6.163 1.00 0.00 C ATOM 0 H PHE A 61 9.750 -2.240 -0.952 1.00 0.00 H new ATOM 0 HA PHE A 61 7.427 -3.788 -1.821 1.00 0.00 H new ATOM 0 HB2 PHE A 61 9.869 -2.752 -2.988 1.00 0.00 H new ATOM 0 HB3 PHE A 61 9.857 -4.493 -3.187 1.00 0.00 H new ATOM 0 HD1 PHE A 61 7.697 -5.587 -4.119 1.00 0.00 H new ATOM 0 HD2 PHE A 61 8.489 -1.371 -4.343 1.00 0.00 H new ATOM 0 HE1 PHE A 61 6.024 -5.369 -5.937 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.813 -1.153 -6.158 1.00 0.00 H new ATOM 0 HZ PHE A 61 5.580 -3.151 -6.953 1.00 0.00 H new ATOM 1001 N SER A 62 10.028 -5.046 -0.259 1.00 0.00 N ATOM 1002 CA SER A 62 10.528 -6.237 0.422 1.00 0.00 C ATOM 1003 C SER A 62 11.254 -7.154 -0.556 1.00 0.00 C ATOM 1004 O SER A 62 11.123 -7.009 -1.772 1.00 0.00 O ATOM 1005 CB SER A 62 9.369 -6.992 1.070 1.00 0.00 C ATOM 1006 OG SER A 62 9.113 -8.182 0.333 1.00 0.00 O ATOM 0 H SER A 62 10.590 -4.207 -0.117 1.00 0.00 H new ATOM 0 HA SER A 62 11.232 -5.921 1.192 1.00 0.00 H new ATOM 0 HB2 SER A 62 9.612 -7.236 2.104 1.00 0.00 H new ATOM 0 HB3 SER A 62 8.478 -6.365 1.091 1.00 0.00 H new ATOM 0 HG SER A 62 8.694 -7.953 -0.523 1.00 0.00 H new ATOM 1012 N SER A 63 12.021 -8.096 -0.017 1.00 0.00 N ATOM 1013 CA SER A 63 12.765 -9.031 -0.852 1.00 0.00 C ATOM 1014 C SER A 63 13.140 -10.279 -0.060 1.00 0.00 C ATOM 1015 O SER A 63 13.112 -10.277 1.171 1.00 0.00 O ATOM 1016 CB SER A 63 14.036 -8.362 -1.377 1.00 0.00 C ATOM 1017 OG SER A 63 14.792 -9.308 -2.118 1.00 0.00 O ATOM 0 H SER A 63 12.143 -8.232 0.987 1.00 0.00 H new ATOM 0 HA SER A 63 12.131 -9.322 -1.690 1.00 0.00 H new ATOM 0 HB2 SER A 63 13.779 -7.511 -2.007 1.00 0.00 H new ATOM 0 HB3 SER A 63 14.628 -7.977 -0.547 1.00 0.00 H new ATOM 0 HG SER A 63 15.607 -8.882 -2.457 1.00 0.00 H new ATOM 1023 N THR A 64 13.492 -11.342 -0.775 1.00 0.00 N ATOM 1024 CA THR A 64 13.875 -12.595 -0.134 1.00 0.00 C ATOM 1025 C THR A 64 15.075 -13.213 -0.845 1.00 0.00 C ATOM 1026 CB THR A 64 12.702 -13.580 -0.157 1.00 0.00 C ATOM 1027 OG1 THR A 64 12.491 -14.028 -1.488 1.00 0.00 O ATOM 1028 CG2 THR A 64 11.439 -12.889 0.358 1.00 0.00 C ATOM 0 H THR A 64 13.520 -11.362 -1.794 1.00 0.00 H new ATOM 0 HA THR A 64 14.147 -12.383 0.900 1.00 0.00 H new ATOM 0 HB THR A 64 12.930 -14.432 0.483 1.00 0.00 H new ATOM 0 HG1 THR A 64 11.742 -14.660 -1.506 1.00 0.00 H new ATOM 0 HG21 THR A 64 10.606 -13.592 0.340 1.00 0.00 H new ATOM 0 HG22 THR A 64 11.603 -12.546 1.380 1.00 0.00 H new ATOM 0 HG23 THR A 64 11.206 -12.035 -0.278 1.00 0.00 H new TER 1036 THR A 64 HETATM 1037 ZN ZN A1319 -6.583 -5.046 -6.947 1.00 0.00 ZN HETATM 1038 PG ATP A1318 2.715 0.301 10.205 1.00 0.00 P HETATM 1039 O1G ATP A1318 3.638 -0.576 10.959 1.00 0.00 O HETATM 1040 O2G ATP A1318 3.549 1.507 9.539 1.00 0.00 O HETATM 1041 O3G ATP A1318 1.595 0.897 11.197 1.00 0.00 O HETATM 1042 PB ATP A1318 0.657 -1.181 9.682 1.00 0.00 P HETATM 1043 O1B ATP A1318 0.839 -1.378 11.138 1.00 0.00 O HETATM 1044 O2B ATP A1318 -0.584 -0.186 9.428 1.00 0.00 O HETATM 1045 O3B ATP A1318 1.996 -0.555 9.044 1.00 0.00 O HETATM 1046 PA ATP A1318 0.960 -2.531 7.500 1.00 0.00 P HETATM 1047 O1A ATP A1318 2.433 -2.388 7.566 1.00 0.00 O HETATM 1048 O2A ATP A1318 0.337 -1.265 6.720 1.00 0.00 O HETATM 1049 O3A ATP A1318 0.352 -2.602 8.987 1.00 0.00 O HETATM 1050 O5' ATP A1318 0.588 -3.883 6.705 1.00 0.00 O HETATM 1051 C5' ATP A1318 1.405 -4.928 7.242 1.00 0.00 C HETATM 1052 C4' ATP A1318 2.064 -5.696 6.095 1.00 0.00 C HETATM 1053 O4' ATP A1318 1.070 -6.048 5.084 1.00 0.00 O HETATM 1054 C3' ATP A1318 3.151 -4.844 5.411 1.00 0.00 C HETATM 1055 O3' ATP A1318 4.367 -5.582 5.269 1.00 0.00 O HETATM 1056 C2' ATP A1318 2.550 -4.455 4.063 1.00 0.00 C HETATM 1057 O2' ATP A1318 3.560 -4.409 3.051 1.00 0.00 O HETATM 1058 C1' ATP A1318 1.491 -5.530 3.787 1.00 0.00 C HETATM 1059 N9 ATP A1318 0.342 -4.935 3.098 1.00 0.00 N HETATM 1060 C8 ATP A1318 -0.677 -4.244 3.687 1.00 0.00 C HETATM 1061 N7 ATP A1318 -1.664 -4.116 2.849 1.00 0.00 N HETATM 1062 C5 ATP A1318 -1.250 -4.507 1.622 1.00 0.00 C HETATM 1063 C6 ATP A1318 -1.819 -4.548 0.324 1.00 0.00 C HETATM 1064 N6 ATP A1318 -3.168 -4.309 0.149 1.00 0.00 N HETATM 1065 N1 ATP A1318 -1.021 -4.824 -0.736 1.00 0.00 N HETATM 1066 C2 ATP A1318 0.233 -5.276 -0.577 1.00 0.00 C HETATM 1067 N3 ATP A1318 0.780 -5.335 0.642 1.00 0.00 N HETATM 1068 C4 ATP A1318 0.083 -4.972 1.750 1.00 0.00 C HETATM 0 HO3' ATP A1318 4.760 -5.399 4.390 1.00 0.00 H new HETATM 0 HO2' ATP A1318 3.879 -3.488 2.948 1.00 0.00 H new HETATM 0 HN62 ATP A1318 -3.574 -4.339 -0.786 1.00 0.00 H new HETATM 0 HN61 ATP A1318 -3.758 -4.102 0.955 1.00 0.00 H new HETATM 0 H5'2 ATP A1318 2.167 -4.508 7.899 1.00 0.00 H new HETATM 0 H5'1 ATP A1318 0.800 -5.604 7.847 1.00 0.00 H new HETATM 0 H8 ATP A1318 -0.666 -3.858 4.706 1.00 0.00 H new HETATM 0 H4' ATP A1318 2.512 -6.594 6.521 1.00 0.00 H new HETATM 0 H3' ATP A1318 3.420 -3.963 5.994 1.00 0.00 H new HETATM 0 H2' ATP A1318 2.108 -3.459 4.068 1.00 0.00 H new HETATM 0 H2 ATP A1318 0.808 -5.596 -1.446 1.00 0.00 H new HETATM 0 H1' ATP A1318 1.894 -6.322 3.156 1.00 0.00 H new