USER MOD reduce.3.24.130724 H: found=0, std=0, add=494, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 494 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 TYR OH : rot -30:sc= 1.06 USER MOD Set 1.2: A 35 LYS NZ :NH3+ -177:sc= 1.26 (180deg=0) USER MOD Set 2.1: A 26 MET CE :methyl -166:sc= -3.03! (180deg=-2.43!) USER MOD Set 2.2: A 29 THR OG1 : rot -140:sc= -1.73 USER MOD Set 3.1: A 24 MET CE :methyl 175:sc= -9.82! (180deg=-7.42!) USER MOD Set 3.2: A 51 TYR OH : rot 165:sc= -1.07 USER MOD Set 4.1: A 4 ASN : amide:sc= -7.31! C(o=-15!,f=-24!) USER MOD Set 4.2: A 60 ASN : amide:sc= -7.24! C(o=-15!,f=-27!) USER MOD Single : A 1 LEU N :NH3+ 164:sc= -0.833 (180deg=-1.97!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 170:sc= 0.00142 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -138:sc= -0.511 (180deg=-2.25!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -176:sc= 0.371 (180deg=0.278) USER MOD Single : A 19 ASN : amide:sc= -2.47! C(o=-2.5!,f=-12!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.612) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0.202 USER MOD Single : A 50 LYS NZ :NH3+ -122:sc= -0.0574 (180deg=-0.645) USER MOD Single : A 55 ASN : amide:sc= 0.302 K(o=0.3,f=-3.4!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.431 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 67.340 45.833 -26.324 1.00 1.26 N ATOM 2 CA LEU A 1 66.519 47.074 -26.434 1.00 0.65 C ATOM 3 C LEU A 1 65.089 46.729 -26.871 1.00 0.58 C ATOM 4 O LEU A 1 64.667 45.593 -26.799 1.00 0.77 O ATOM 5 CB LEU A 1 67.219 47.941 -27.493 1.00 1.19 C ATOM 6 CG LEU A 1 67.797 47.064 -28.610 1.00 1.07 C ATOM 7 CD1 LEU A 1 66.659 46.447 -29.419 1.00 1.38 C ATOM 8 CD2 LEU A 1 68.665 47.920 -29.536 1.00 1.53 C ATOM 0 H1 LEU A 1 68.349 46.085 -26.297 1.00 1.26 H new ATOM 0 H2 LEU A 1 67.087 45.325 -25.452 1.00 1.26 H new ATOM 0 H3 LEU A 1 67.158 45.222 -27.146 1.00 1.26 H new ATOM 0 HA LEU A 1 66.441 47.596 -25.480 1.00 0.65 H new ATOM 0 HB2 LEU A 1 66.510 48.655 -27.913 1.00 1.19 H new ATOM 0 HB3 LEU A 1 68.017 48.520 -27.028 1.00 1.19 H new ATOM 0 HG LEU A 1 68.402 46.272 -28.168 1.00 1.07 H new ATOM 0 HD11 LEU A 1 67.073 45.824 -30.212 1.00 1.38 H new ATOM 0 HD12 LEU A 1 66.037 45.836 -28.765 1.00 1.38 H new ATOM 0 HD13 LEU A 1 66.054 47.240 -29.858 1.00 1.38 H new ATOM 0 HD21 LEU A 1 69.076 47.296 -30.330 1.00 1.53 H new ATOM 0 HD22 LEU A 1 68.058 48.712 -29.974 1.00 1.53 H new ATOM 0 HD23 LEU A 1 69.481 48.363 -28.964 1.00 1.53 H new ATOM 22 N LYS A 2 64.343 47.701 -27.326 1.00 0.45 N ATOM 23 CA LYS A 2 62.942 47.423 -27.767 1.00 0.53 C ATOM 24 C LYS A 2 62.775 47.769 -29.251 1.00 0.43 C ATOM 25 O LYS A 2 63.631 48.385 -29.852 1.00 0.59 O ATOM 26 CB LYS A 2 62.058 48.328 -26.905 1.00 0.71 C ATOM 27 CG LYS A 2 61.452 47.508 -25.764 1.00 1.14 C ATOM 28 CD LYS A 2 62.112 47.901 -24.439 1.00 1.23 C ATOM 29 CE LYS A 2 61.694 49.325 -24.061 1.00 1.98 C ATOM 30 NZ LYS A 2 62.086 49.479 -22.631 1.00 2.63 N ATOM 0 H LYS A 2 64.641 48.673 -27.412 1.00 0.45 H new ATOM 0 HA LYS A 2 62.679 46.372 -27.652 1.00 0.53 H new ATOM 0 HB2 LYS A 2 62.646 49.153 -26.502 1.00 0.71 H new ATOM 0 HB3 LYS A 2 61.267 48.767 -27.512 1.00 0.71 H new ATOM 0 HG2 LYS A 2 60.377 47.680 -25.711 1.00 1.14 H new ATOM 0 HG3 LYS A 2 61.596 46.444 -25.952 1.00 1.14 H new ATOM 0 HD2 LYS A 2 61.818 47.204 -23.654 1.00 1.23 H new ATOM 0 HD3 LYS A 2 63.197 47.841 -24.529 1.00 1.23 H new ATOM 0 HE2 LYS A 2 62.195 50.062 -24.688 1.00 1.98 H new ATOM 0 HE3 LYS A 2 60.622 49.469 -24.193 1.00 1.98 H new ATOM 0 HZ1 LYS A 2 61.830 50.432 -22.302 1.00 2.63 H new ATOM 0 HZ2 LYS A 2 61.589 48.769 -22.056 1.00 2.63 H new ATOM 0 HZ3 LYS A 2 63.113 49.344 -22.536 1.00 2.63 H new ATOM 44 N CYS A 3 61.681 47.374 -29.847 1.00 0.40 N ATOM 45 CA CYS A 3 61.469 47.683 -31.293 1.00 0.40 C ATOM 46 C CYS A 3 59.988 47.936 -31.581 1.00 0.40 C ATOM 47 O CYS A 3 59.118 47.342 -30.978 1.00 0.44 O ATOM 48 CB CYS A 3 61.943 46.440 -32.037 1.00 0.54 C ATOM 49 SG CYS A 3 63.752 46.392 -32.033 1.00 0.68 S ATOM 0 H CYS A 3 60.928 46.853 -29.398 1.00 0.40 H new ATOM 0 HA CYS A 3 62.008 48.580 -31.598 1.00 0.40 H new ATOM 0 HB2 CYS A 3 61.543 45.544 -31.562 1.00 0.54 H new ATOM 0 HB3 CYS A 3 61.571 46.451 -33.061 1.00 0.54 H new ATOM 54 N ASN A 4 59.694 48.808 -32.510 1.00 0.43 N ATOM 55 CA ASN A 4 58.269 49.088 -32.842 1.00 0.49 C ATOM 56 C ASN A 4 57.511 47.778 -33.017 1.00 0.49 C ATOM 57 O ASN A 4 58.037 46.816 -33.537 1.00 0.55 O ATOM 58 CB ASN A 4 58.309 49.842 -34.168 1.00 0.60 C ATOM 59 CG ASN A 4 59.144 51.109 -34.016 1.00 0.99 C ATOM 60 OD1 ASN A 4 60.308 51.133 -34.367 1.00 1.93 O ATOM 61 ND2 ASN A 4 58.594 52.174 -33.504 1.00 1.09 N ATOM 0 H ASN A 4 60.379 49.336 -33.051 1.00 0.43 H new ATOM 0 HA ASN A 4 57.769 49.658 -32.059 1.00 0.49 H new ATOM 0 HB2 ASN A 4 58.733 49.207 -34.946 1.00 0.60 H new ATOM 0 HB3 ASN A 4 57.297 50.098 -34.482 1.00 0.60 H new ATOM 0 HD21 ASN A 4 59.140 53.029 -33.397 1.00 1.09 H new ATOM 0 HD22 ASN A 4 57.618 52.153 -33.210 1.00 1.09 H new ATOM 68 N LYS A 5 56.278 47.727 -32.603 1.00 0.52 N ATOM 69 CA LYS A 5 55.501 46.490 -32.762 1.00 0.60 C ATOM 70 C LYS A 5 54.640 46.626 -34.024 1.00 0.71 C ATOM 71 O LYS A 5 54.603 47.669 -34.645 1.00 1.48 O ATOM 72 CB LYS A 5 54.669 46.431 -31.467 1.00 0.68 C ATOM 73 CG LYS A 5 53.246 45.966 -31.735 1.00 1.03 C ATOM 74 CD LYS A 5 53.198 44.444 -31.711 1.00 1.48 C ATOM 75 CE LYS A 5 53.011 43.967 -30.268 1.00 1.84 C ATOM 76 NZ LYS A 5 51.612 43.460 -30.201 1.00 2.49 N ATOM 0 H LYS A 5 55.780 48.499 -32.160 1.00 0.52 H new ATOM 0 HA LYS A 5 56.086 45.579 -32.891 1.00 0.60 H new ATOM 0 HB2 LYS A 5 55.146 45.754 -30.758 1.00 0.68 H new ATOM 0 HB3 LYS A 5 54.649 47.417 -31.002 1.00 0.68 H new ATOM 0 HG2 LYS A 5 52.571 46.374 -30.983 1.00 1.03 H new ATOM 0 HG3 LYS A 5 52.907 46.336 -32.702 1.00 1.03 H new ATOM 0 HD2 LYS A 5 52.379 44.085 -32.334 1.00 1.48 H new ATOM 0 HD3 LYS A 5 54.118 44.033 -32.126 1.00 1.48 H new ATOM 0 HE2 LYS A 5 53.726 43.184 -30.017 1.00 1.84 H new ATOM 0 HE3 LYS A 5 53.169 44.781 -29.561 1.00 1.84 H new ATOM 0 HZ1 LYS A 5 51.465 42.965 -29.298 1.00 2.49 H new ATOM 0 HZ2 LYS A 5 50.950 44.259 -30.269 1.00 2.49 H new ATOM 0 HZ3 LYS A 5 51.443 42.802 -30.989 1.00 2.49 H new ATOM 90 N LEU A 6 53.945 45.596 -34.403 1.00 0.53 N ATOM 91 CA LEU A 6 53.089 45.694 -35.615 1.00 0.57 C ATOM 92 C LEU A 6 52.235 46.975 -35.557 1.00 0.62 C ATOM 93 O LEU A 6 52.197 47.737 -36.503 1.00 0.72 O ATOM 94 CB LEU A 6 52.221 44.438 -35.576 1.00 0.59 C ATOM 95 CG LEU A 6 52.344 43.679 -36.898 1.00 0.70 C ATOM 96 CD1 LEU A 6 51.409 42.467 -36.879 1.00 1.22 C ATOM 97 CD2 LEU A 6 51.958 44.600 -38.058 1.00 0.78 C ATOM 0 H LEU A 6 53.931 44.693 -33.929 1.00 0.53 H new ATOM 0 HA LEU A 6 53.664 45.754 -36.539 1.00 0.57 H new ATOM 0 HB2 LEU A 6 52.529 43.798 -34.749 1.00 0.59 H new ATOM 0 HB3 LEU A 6 51.181 44.710 -35.398 1.00 0.59 H new ATOM 0 HG LEU A 6 53.373 43.345 -37.028 1.00 0.70 H new ATOM 0 HD11 LEU A 6 51.496 41.925 -37.821 1.00 1.22 H new ATOM 0 HD12 LEU A 6 51.684 41.808 -36.055 1.00 1.22 H new ATOM 0 HD13 LEU A 6 50.380 42.803 -36.747 1.00 1.22 H new ATOM 0 HD21 LEU A 6 52.047 44.057 -38.999 1.00 0.78 H new ATOM 0 HD22 LEU A 6 50.929 44.936 -37.929 1.00 0.78 H new ATOM 0 HD23 LEU A 6 52.623 45.464 -38.074 1.00 0.78 H new ATOM 109 N VAL A 7 51.554 47.233 -34.461 1.00 0.61 N ATOM 110 CA VAL A 7 50.725 48.472 -34.377 1.00 0.71 C ATOM 111 C VAL A 7 51.589 49.663 -33.912 1.00 0.70 C ATOM 112 O VAL A 7 52.464 49.498 -33.084 1.00 0.62 O ATOM 113 CB VAL A 7 49.640 48.158 -33.343 1.00 0.73 C ATOM 114 CG1 VAL A 7 48.525 49.198 -33.444 1.00 0.93 C ATOM 115 CG2 VAL A 7 49.054 46.771 -33.617 1.00 0.79 C ATOM 0 H VAL A 7 51.539 46.642 -33.630 1.00 0.61 H new ATOM 0 HA VAL A 7 50.299 48.748 -35.342 1.00 0.71 H new ATOM 0 HB VAL A 7 50.078 48.180 -32.345 1.00 0.73 H new ATOM 0 HG11 VAL A 7 47.752 48.975 -32.708 1.00 0.93 H new ATOM 0 HG12 VAL A 7 48.934 50.190 -33.252 1.00 0.93 H new ATOM 0 HG13 VAL A 7 48.092 49.172 -34.444 1.00 0.93 H new ATOM 0 HG21 VAL A 7 48.282 46.550 -32.880 1.00 0.79 H new ATOM 0 HG22 VAL A 7 48.618 46.751 -34.616 1.00 0.79 H new ATOM 0 HG23 VAL A 7 49.844 46.023 -33.551 1.00 0.79 H new ATOM 125 N PRO A 8 51.324 50.825 -34.469 1.00 0.84 N ATOM 126 CA PRO A 8 52.096 52.051 -34.117 1.00 0.91 C ATOM 127 C PRO A 8 51.816 52.526 -32.681 1.00 0.92 C ATOM 128 O PRO A 8 52.287 53.570 -32.274 1.00 1.21 O ATOM 129 CB PRO A 8 51.560 53.078 -35.118 1.00 1.09 C ATOM 130 CG PRO A 8 50.492 52.406 -35.999 1.00 1.12 C ATOM 131 CD PRO A 8 50.260 50.979 -35.489 1.00 0.97 C ATOM 0 HA PRO A 8 53.173 51.890 -34.162 1.00 0.91 H new ATOM 0 HB2 PRO A 8 51.132 53.930 -34.591 1.00 1.09 H new ATOM 0 HB3 PRO A 8 52.372 53.461 -35.736 1.00 1.09 H new ATOM 0 HG2 PRO A 8 49.563 52.975 -35.966 1.00 1.12 H new ATOM 0 HG3 PRO A 8 50.817 52.387 -37.039 1.00 1.12 H new ATOM 0 HD2 PRO A 8 49.266 50.858 -35.059 1.00 0.97 H new ATOM 0 HD3 PRO A 8 50.354 50.243 -36.287 1.00 0.97 H new ATOM 139 N LEU A 9 51.047 51.801 -31.915 1.00 0.78 N ATOM 140 CA LEU A 9 50.750 52.261 -30.531 1.00 0.82 C ATOM 141 C LEU A 9 51.719 51.647 -29.509 1.00 0.72 C ATOM 142 O LEU A 9 52.072 52.278 -28.532 1.00 0.84 O ATOM 143 CB LEU A 9 49.316 51.814 -30.259 1.00 0.87 C ATOM 144 CG LEU A 9 48.448 53.041 -29.981 1.00 1.12 C ATOM 145 CD1 LEU A 9 47.392 53.187 -31.077 1.00 1.82 C ATOM 146 CD2 LEU A 9 47.756 52.869 -28.628 1.00 1.60 C ATOM 0 H LEU A 9 50.615 50.917 -32.186 1.00 0.78 H new ATOM 0 HA LEU A 9 50.868 53.341 -30.438 1.00 0.82 H new ATOM 0 HB2 LEU A 9 48.926 51.265 -31.116 1.00 0.87 H new ATOM 0 HB3 LEU A 9 49.290 51.135 -29.406 1.00 0.87 H new ATOM 0 HG LEU A 9 49.074 53.933 -29.966 1.00 1.12 H new ATOM 0 HD11 LEU A 9 46.776 54.063 -30.874 1.00 1.82 H new ATOM 0 HD12 LEU A 9 47.884 53.305 -32.043 1.00 1.82 H new ATOM 0 HD13 LEU A 9 46.763 52.297 -31.097 1.00 1.82 H new ATOM 0 HD21 LEU A 9 47.135 53.741 -28.423 1.00 1.60 H new ATOM 0 HD22 LEU A 9 47.132 51.976 -28.650 1.00 1.60 H new ATOM 0 HD23 LEU A 9 48.508 52.767 -27.845 1.00 1.60 H new ATOM 158 N PHE A 10 52.158 50.433 -29.716 1.00 0.57 N ATOM 159 CA PHE A 10 53.109 49.814 -28.735 1.00 0.55 C ATOM 160 C PHE A 10 54.332 49.237 -29.456 1.00 0.49 C ATOM 161 O PHE A 10 54.522 49.444 -30.639 1.00 0.52 O ATOM 162 CB PHE A 10 52.344 48.689 -28.006 1.00 0.62 C ATOM 163 CG PHE A 10 51.078 48.302 -28.746 1.00 0.64 C ATOM 164 CD1 PHE A 10 49.983 49.160 -28.730 1.00 0.77 C ATOM 165 CD2 PHE A 10 50.998 47.087 -29.437 1.00 0.75 C ATOM 166 CE1 PHE A 10 48.805 48.815 -29.399 1.00 0.92 C ATOM 167 CE2 PHE A 10 49.820 46.737 -30.107 1.00 0.89 C ATOM 168 CZ PHE A 10 48.723 47.604 -30.090 1.00 0.94 C ATOM 0 H PHE A 10 51.905 49.846 -30.511 1.00 0.57 H new ATOM 0 HA PHE A 10 53.468 50.563 -28.029 1.00 0.55 H new ATOM 0 HB2 PHE A 10 52.989 47.816 -27.906 1.00 0.62 H new ATOM 0 HB3 PHE A 10 52.091 49.015 -26.997 1.00 0.62 H new ATOM 0 HD1 PHE A 10 50.043 50.098 -28.198 1.00 0.77 H new ATOM 0 HD2 PHE A 10 51.846 46.419 -29.453 1.00 0.75 H new ATOM 0 HE1 PHE A 10 47.958 49.485 -29.382 1.00 0.92 H new ATOM 0 HE2 PHE A 10 49.758 45.798 -30.637 1.00 0.89 H new ATOM 0 HZ PHE A 10 47.815 47.338 -30.610 1.00 0.94 H new ATOM 178 N TYR A 11 55.160 48.512 -28.744 1.00 0.47 N ATOM 179 CA TYR A 11 56.375 47.906 -29.369 1.00 0.44 C ATOM 180 C TYR A 11 56.685 46.555 -28.719 1.00 0.49 C ATOM 181 O TYR A 11 56.001 46.118 -27.816 1.00 0.62 O ATOM 182 CB TYR A 11 57.513 48.889 -29.116 1.00 0.42 C ATOM 183 CG TYR A 11 57.475 49.372 -27.689 1.00 0.44 C ATOM 184 CD1 TYR A 11 56.676 50.466 -27.343 1.00 0.69 C ATOM 185 CD2 TYR A 11 58.248 48.732 -26.714 1.00 0.70 C ATOM 186 CE1 TYR A 11 56.648 50.919 -26.020 1.00 0.80 C ATOM 187 CE2 TYR A 11 58.221 49.185 -25.391 1.00 0.76 C ATOM 188 CZ TYR A 11 57.421 50.279 -25.043 1.00 0.67 C ATOM 189 OH TYR A 11 57.391 50.725 -23.740 1.00 0.83 O ATOM 0 H TYR A 11 55.045 48.313 -27.750 1.00 0.47 H new ATOM 0 HA TYR A 11 56.231 47.729 -30.435 1.00 0.44 H new ATOM 0 HB2 TYR A 11 58.470 48.409 -29.320 1.00 0.42 H new ATOM 0 HB3 TYR A 11 57.430 49.736 -29.797 1.00 0.42 H new ATOM 0 HD1 TYR A 11 56.081 50.961 -28.096 1.00 0.69 H new ATOM 0 HD2 TYR A 11 58.866 47.888 -26.983 1.00 0.70 H new ATOM 0 HE1 TYR A 11 56.030 51.763 -25.752 1.00 0.80 H new ATOM 0 HE2 TYR A 11 58.817 48.691 -24.638 1.00 0.76 H new ATOM 0 HH TYR A 11 57.983 50.170 -23.191 1.00 0.83 H new ATOM 199 N LYS A 12 57.711 45.893 -29.175 1.00 0.50 N ATOM 200 CA LYS A 12 58.073 44.570 -28.591 1.00 0.59 C ATOM 201 C LYS A 12 59.487 44.626 -28.015 1.00 0.49 C ATOM 202 O LYS A 12 60.258 45.515 -28.319 1.00 0.49 O ATOM 203 CB LYS A 12 58.011 43.599 -29.767 1.00 0.74 C ATOM 204 CG LYS A 12 58.144 42.158 -29.272 1.00 1.20 C ATOM 205 CD LYS A 12 56.834 41.720 -28.612 1.00 1.50 C ATOM 206 CE LYS A 12 56.202 40.587 -29.429 1.00 1.68 C ATOM 207 NZ LYS A 12 54.751 40.926 -29.506 1.00 2.19 N ATOM 0 H LYS A 12 58.318 46.212 -29.930 1.00 0.50 H new ATOM 0 HA LYS A 12 57.409 44.272 -27.779 1.00 0.59 H new ATOM 0 HB2 LYS A 12 57.068 43.722 -30.300 1.00 0.74 H new ATOM 0 HB3 LYS A 12 58.809 43.823 -30.475 1.00 0.74 H new ATOM 0 HG2 LYS A 12 58.382 41.497 -30.105 1.00 1.20 H new ATOM 0 HG3 LYS A 12 58.965 42.082 -28.560 1.00 1.20 H new ATOM 0 HD2 LYS A 12 57.023 41.385 -27.592 1.00 1.50 H new ATOM 0 HD3 LYS A 12 56.147 42.564 -28.549 1.00 1.50 H new ATOM 0 HE2 LYS A 12 56.645 40.523 -30.423 1.00 1.68 H new ATOM 0 HE3 LYS A 12 56.356 39.621 -28.948 1.00 1.68 H new ATOM 0 HZ1 LYS A 12 54.185 40.065 -29.364 1.00 2.19 H new ATOM 0 HZ2 LYS A 12 54.517 41.620 -28.768 1.00 2.19 H new ATOM 0 HZ3 LYS A 12 54.538 41.330 -30.440 1.00 2.19 H new ATOM 221 N THR A 13 59.833 43.680 -27.191 1.00 0.64 N ATOM 222 CA THR A 13 61.199 43.672 -26.597 1.00 0.62 C ATOM 223 C THR A 13 62.100 42.721 -27.379 1.00 0.66 C ATOM 224 O THR A 13 61.650 41.740 -27.936 1.00 0.75 O ATOM 225 CB THR A 13 61.014 43.172 -25.166 1.00 0.70 C ATOM 226 OG1 THR A 13 60.083 44.005 -24.491 1.00 1.06 O ATOM 227 CG2 THR A 13 62.359 43.210 -24.438 1.00 1.08 C ATOM 0 H THR A 13 59.229 42.910 -26.902 1.00 0.64 H new ATOM 0 HA THR A 13 61.665 44.657 -26.624 1.00 0.62 H new ATOM 0 HB THR A 13 60.638 42.149 -25.181 1.00 0.70 H new ATOM 0 HG1 THR A 13 59.962 43.684 -23.573 1.00 1.06 H new ATOM 0 HG21 THR A 13 62.230 42.854 -23.416 1.00 1.08 H new ATOM 0 HG22 THR A 13 63.072 42.571 -24.958 1.00 1.08 H new ATOM 0 HG23 THR A 13 62.735 44.233 -24.421 1.00 1.08 H new ATOM 235 N CYS A 14 63.370 43.001 -27.429 1.00 0.65 N ATOM 236 CA CYS A 14 64.292 42.107 -28.180 1.00 0.76 C ATOM 237 C CYS A 14 65.129 41.298 -27.194 1.00 0.87 C ATOM 238 O CYS A 14 65.650 41.841 -26.241 1.00 0.99 O ATOM 239 CB CYS A 14 65.186 43.038 -29.007 1.00 0.75 C ATOM 240 SG CYS A 14 64.213 44.416 -29.666 1.00 1.34 S ATOM 0 H CYS A 14 63.809 43.807 -26.984 1.00 0.65 H new ATOM 0 HA CYS A 14 63.759 41.401 -28.817 1.00 0.76 H new ATOM 0 HB2 CYS A 14 65.998 43.420 -28.388 1.00 0.75 H new ATOM 0 HB3 CYS A 14 65.644 42.482 -29.825 1.00 0.75 H new ATOM 245 N PRO A 15 65.234 40.018 -27.445 1.00 1.06 N ATOM 246 CA PRO A 15 66.013 39.144 -26.551 1.00 1.31 C ATOM 247 C PRO A 15 67.464 39.621 -26.476 1.00 1.16 C ATOM 248 O PRO A 15 67.908 40.421 -27.275 1.00 1.40 O ATOM 249 CB PRO A 15 65.907 37.783 -27.238 1.00 1.54 C ATOM 250 CG PRO A 15 65.075 37.936 -28.521 1.00 1.54 C ATOM 251 CD PRO A 15 64.587 39.383 -28.618 1.00 1.24 C ATOM 0 HA PRO A 15 65.655 39.129 -25.522 1.00 1.31 H new ATOM 0 HB2 PRO A 15 66.900 37.403 -27.476 1.00 1.54 H new ATOM 0 HB3 PRO A 15 65.440 37.059 -26.570 1.00 1.54 H new ATOM 0 HG2 PRO A 15 65.676 37.680 -29.394 1.00 1.54 H new ATOM 0 HG3 PRO A 15 64.227 37.251 -28.506 1.00 1.54 H new ATOM 0 HD2 PRO A 15 64.892 39.852 -29.553 1.00 1.24 H new ATOM 0 HD3 PRO A 15 63.500 39.449 -28.567 1.00 1.24 H new ATOM 259 N ALA A 16 68.201 39.137 -25.519 1.00 1.32 N ATOM 260 CA ALA A 16 69.623 39.564 -25.382 1.00 1.21 C ATOM 261 C ALA A 16 70.421 39.155 -26.624 1.00 0.92 C ATOM 262 O ALA A 16 70.169 38.130 -27.224 1.00 1.02 O ATOM 263 CB ALA A 16 70.136 38.828 -24.142 1.00 1.58 C ATOM 0 H ALA A 16 67.882 38.463 -24.823 1.00 1.32 H new ATOM 0 HA ALA A 16 69.725 40.645 -25.285 1.00 1.21 H new ATOM 0 HB1 ALA A 16 71.180 39.089 -23.970 1.00 1.58 H new ATOM 0 HB2 ALA A 16 69.542 39.118 -23.275 1.00 1.58 H new ATOM 0 HB3 ALA A 16 70.051 37.752 -24.296 1.00 1.58 H new ATOM 269 N GLY A 17 71.381 39.950 -27.014 1.00 0.84 N ATOM 270 CA GLY A 17 72.195 39.607 -28.218 1.00 0.75 C ATOM 271 C GLY A 17 71.515 40.156 -29.476 1.00 0.63 C ATOM 272 O GLY A 17 71.906 39.856 -30.585 1.00 0.83 O ATOM 0 H GLY A 17 71.637 40.822 -26.552 1.00 0.84 H new ATOM 0 HA2 GLY A 17 73.197 40.026 -28.123 1.00 0.75 H new ATOM 0 HA3 GLY A 17 72.308 38.526 -28.297 1.00 0.75 H new ATOM 276 N LYS A 18 70.500 40.958 -29.309 1.00 0.60 N ATOM 277 CA LYS A 18 69.791 41.532 -30.490 1.00 0.58 C ATOM 278 C LYS A 18 69.732 43.059 -30.359 1.00 0.59 C ATOM 279 O LYS A 18 69.623 43.588 -29.270 1.00 0.88 O ATOM 280 CB LYS A 18 68.391 40.911 -30.433 1.00 0.71 C ATOM 281 CG LYS A 18 67.910 40.582 -31.840 1.00 1.60 C ATOM 282 CD LYS A 18 66.410 40.304 -31.805 1.00 2.39 C ATOM 283 CE LYS A 18 66.164 38.810 -31.584 1.00 2.98 C ATOM 284 NZ LYS A 18 65.862 38.272 -32.941 1.00 3.59 N ATOM 0 H LYS A 18 70.129 41.242 -28.402 1.00 0.60 H new ATOM 0 HA LYS A 18 70.285 41.319 -31.438 1.00 0.58 H new ATOM 0 HB2 LYS A 18 68.410 40.006 -29.825 1.00 0.71 H new ATOM 0 HB3 LYS A 18 67.697 41.602 -29.955 1.00 0.71 H new ATOM 0 HG2 LYS A 18 68.123 41.412 -32.513 1.00 1.60 H new ATOM 0 HG3 LYS A 18 68.444 39.714 -32.226 1.00 1.60 H new ATOM 0 HD2 LYS A 18 65.943 40.881 -31.007 1.00 2.39 H new ATOM 0 HD3 LYS A 18 65.950 40.623 -32.740 1.00 2.39 H new ATOM 0 HE2 LYS A 18 67.039 38.324 -31.151 1.00 2.98 H new ATOM 0 HE3 LYS A 18 65.334 38.643 -30.898 1.00 2.98 H new ATOM 0 HZ1 LYS A 18 65.614 37.265 -32.868 1.00 3.59 H new ATOM 0 HZ2 LYS A 18 65.063 38.796 -33.352 1.00 3.59 H new ATOM 0 HZ3 LYS A 18 66.697 38.380 -33.551 1.00 3.59 H new ATOM 298 N ASN A 19 69.816 43.779 -31.449 1.00 0.40 N ATOM 299 CA ASN A 19 69.781 45.260 -31.357 1.00 0.50 C ATOM 300 C ASN A 19 69.005 45.842 -32.533 1.00 0.47 C ATOM 301 O ASN A 19 68.894 47.044 -32.674 1.00 0.60 O ATOM 302 CB ASN A 19 71.249 45.693 -31.417 1.00 0.65 C ATOM 303 CG ASN A 19 71.927 45.066 -32.640 1.00 1.16 C ATOM 304 OD1 ASN A 19 71.409 44.140 -33.231 1.00 1.93 O ATOM 305 ND2 ASN A 19 73.074 45.538 -33.048 1.00 1.75 N ATOM 0 H ASN A 19 69.907 43.402 -32.393 1.00 0.40 H new ATOM 0 HA ASN A 19 69.289 45.607 -30.449 1.00 0.50 H new ATOM 0 HB2 ASN A 19 71.315 46.780 -31.471 1.00 0.65 H new ATOM 0 HB3 ASN A 19 71.765 45.387 -30.507 1.00 0.65 H new ATOM 0 HD21 ASN A 19 73.533 45.129 -33.862 1.00 1.75 H new ATOM 0 HD22 ASN A 19 73.511 46.316 -32.553 1.00 1.75 H new ATOM 312 N LEU A 20 68.458 45.014 -33.383 1.00 0.40 N ATOM 313 CA LEU A 20 67.699 45.570 -34.523 1.00 0.48 C ATOM 314 C LEU A 20 66.205 45.330 -34.341 1.00 0.38 C ATOM 315 O LEU A 20 65.745 44.827 -33.335 1.00 0.56 O ATOM 316 CB LEU A 20 68.151 44.847 -35.806 1.00 0.64 C ATOM 317 CG LEU A 20 69.631 44.454 -35.770 1.00 0.77 C ATOM 318 CD1 LEU A 20 69.785 43.087 -36.426 1.00 1.13 C ATOM 319 CD2 LEU A 20 70.450 45.459 -36.578 1.00 1.34 C ATOM 0 H LEU A 20 68.506 43.996 -33.334 1.00 0.40 H new ATOM 0 HA LEU A 20 67.884 46.642 -34.585 1.00 0.48 H new ATOM 0 HB2 LEU A 20 67.545 43.952 -35.947 1.00 0.64 H new ATOM 0 HB3 LEU A 20 67.971 45.493 -36.665 1.00 0.64 H new ATOM 0 HG LEU A 20 69.977 44.436 -34.737 1.00 0.77 H new ATOM 0 HD11 LEU A 20 70.834 42.791 -36.409 1.00 1.13 H new ATOM 0 HD12 LEU A 20 69.192 42.353 -35.880 1.00 1.13 H new ATOM 0 HD13 LEU A 20 69.439 43.138 -37.458 1.00 1.13 H new ATOM 0 HD21 LEU A 20 71.502 45.177 -36.550 1.00 1.34 H new ATOM 0 HD22 LEU A 20 70.103 45.464 -37.611 1.00 1.34 H new ATOM 0 HD23 LEU A 20 70.330 46.454 -36.150 1.00 1.34 H new ATOM 331 N CYS A 21 65.462 45.662 -35.347 1.00 0.29 N ATOM 332 CA CYS A 21 63.990 45.455 -35.328 1.00 0.31 C ATOM 333 C CYS A 21 63.581 45.014 -36.724 1.00 0.32 C ATOM 334 O CYS A 21 63.981 45.618 -37.699 1.00 0.49 O ATOM 335 CB CYS A 21 63.389 46.816 -34.994 1.00 0.44 C ATOM 336 SG CYS A 21 64.279 47.546 -33.598 1.00 0.57 S ATOM 0 H CYS A 21 65.819 46.080 -36.206 1.00 0.29 H new ATOM 0 HA CYS A 21 63.660 44.706 -34.609 1.00 0.31 H new ATOM 0 HB2 CYS A 21 63.449 47.474 -35.861 1.00 0.44 H new ATOM 0 HB3 CYS A 21 62.333 46.708 -34.748 1.00 0.44 H new ATOM 341 N TYR A 22 62.831 43.953 -36.849 1.00 0.30 N ATOM 342 CA TYR A 22 62.473 43.484 -38.215 1.00 0.31 C ATOM 343 C TYR A 22 60.970 43.559 -38.503 1.00 0.31 C ATOM 344 O TYR A 22 60.136 43.236 -37.679 1.00 0.41 O ATOM 345 CB TYR A 22 62.981 42.044 -38.270 1.00 0.36 C ATOM 346 CG TYR A 22 61.925 41.071 -37.795 1.00 0.38 C ATOM 347 CD1 TYR A 22 61.656 40.931 -36.426 1.00 0.47 C ATOM 348 CD2 TYR A 22 61.238 40.292 -38.727 1.00 0.54 C ATOM 349 CE1 TYR A 22 60.694 40.008 -35.998 1.00 0.52 C ATOM 350 CE2 TYR A 22 60.274 39.372 -38.300 1.00 0.63 C ATOM 351 CZ TYR A 22 60.002 39.229 -36.934 1.00 0.55 C ATOM 352 OH TYR A 22 59.055 38.319 -36.510 1.00 0.66 O ATOM 0 H TYR A 22 62.457 43.400 -36.078 1.00 0.30 H new ATOM 0 HA TYR A 22 62.922 44.120 -38.978 1.00 0.31 H new ATOM 0 HB2 TYR A 22 63.273 41.798 -39.291 1.00 0.36 H new ATOM 0 HB3 TYR A 22 63.873 41.947 -37.651 1.00 0.36 H new ATOM 0 HD1 TYR A 22 62.189 41.533 -35.705 1.00 0.47 H new ATOM 0 HD2 TYR A 22 61.451 40.399 -39.780 1.00 0.54 H new ATOM 0 HE1 TYR A 22 60.485 39.897 -34.944 1.00 0.52 H new ATOM 0 HE2 TYR A 22 59.740 38.773 -39.023 1.00 0.63 H new ATOM 0 HH TYR A 22 59.297 37.986 -35.621 1.00 0.66 H new ATOM 362 N LYS A 23 60.642 43.954 -39.703 1.00 0.39 N ATOM 363 CA LYS A 23 59.218 44.034 -40.134 1.00 0.44 C ATOM 364 C LYS A 23 59.115 43.428 -41.532 1.00 0.45 C ATOM 365 O LYS A 23 59.626 43.976 -42.489 1.00 0.54 O ATOM 366 CB LYS A 23 58.871 45.524 -40.165 1.00 0.56 C ATOM 367 CG LYS A 23 59.836 46.267 -41.090 1.00 1.11 C ATOM 368 CD LYS A 23 60.101 47.664 -40.527 1.00 1.49 C ATOM 369 CE LYS A 23 59.054 48.641 -41.067 1.00 1.72 C ATOM 370 NZ LYS A 23 59.642 49.992 -40.845 1.00 2.18 N ATOM 0 H LYS A 23 61.316 44.230 -40.417 1.00 0.39 H new ATOM 0 HA LYS A 23 58.539 43.497 -39.471 1.00 0.44 H new ATOM 0 HB2 LYS A 23 57.846 45.660 -40.510 1.00 0.56 H new ATOM 0 HB3 LYS A 23 58.926 45.940 -39.159 1.00 0.56 H new ATOM 0 HG2 LYS A 23 60.771 45.714 -41.178 1.00 1.11 H new ATOM 0 HG3 LYS A 23 59.413 46.340 -42.092 1.00 1.11 H new ATOM 0 HD2 LYS A 23 60.065 47.641 -39.438 1.00 1.49 H new ATOM 0 HD3 LYS A 23 61.101 47.996 -40.806 1.00 1.49 H new ATOM 0 HE2 LYS A 23 58.857 48.465 -42.124 1.00 1.72 H new ATOM 0 HE3 LYS A 23 58.104 48.532 -40.543 1.00 1.72 H new ATOM 0 HZ1 LYS A 23 58.983 50.719 -41.190 1.00 2.18 H new ATOM 0 HZ2 LYS A 23 59.813 50.134 -39.829 1.00 2.18 H new ATOM 0 HZ3 LYS A 23 60.542 50.068 -41.361 1.00 2.18 H new ATOM 384 N MET A 24 58.496 42.289 -41.664 1.00 0.47 N ATOM 385 CA MET A 24 58.420 41.656 -43.014 1.00 0.53 C ATOM 386 C MET A 24 57.036 41.803 -43.644 1.00 0.53 C ATOM 387 O MET A 24 56.016 41.698 -42.982 1.00 0.59 O ATOM 388 CB MET A 24 58.755 40.179 -42.797 1.00 0.63 C ATOM 389 CG MET A 24 57.911 39.606 -41.657 1.00 0.99 C ATOM 390 SD MET A 24 57.059 38.111 -42.221 1.00 1.69 S ATOM 391 CE MET A 24 58.500 37.267 -42.918 1.00 2.37 C ATOM 0 H MET A 24 58.045 41.773 -40.909 1.00 0.47 H new ATOM 0 HA MET A 24 59.112 42.140 -43.703 1.00 0.53 H new ATOM 0 HB2 MET A 24 58.570 39.618 -43.713 1.00 0.63 H new ATOM 0 HB3 MET A 24 59.814 40.069 -42.565 1.00 0.63 H new ATOM 0 HG2 MET A 24 58.546 39.374 -40.802 1.00 0.99 H new ATOM 0 HG3 MET A 24 57.184 40.346 -41.322 1.00 0.99 H new ATOM 0 HE1 MET A 24 58.212 36.269 -43.249 1.00 2.37 H new ATOM 0 HE2 MET A 24 58.879 37.835 -43.767 1.00 2.37 H new ATOM 0 HE3 MET A 24 59.278 37.187 -42.158 1.00 2.37 H new ATOM 401 N PHE A 25 57.013 42.022 -44.936 1.00 0.53 N ATOM 402 CA PHE A 25 55.715 42.158 -45.670 1.00 0.58 C ATOM 403 C PHE A 25 55.714 41.230 -46.886 1.00 0.50 C ATOM 404 O PHE A 25 56.693 40.569 -47.179 1.00 0.49 O ATOM 405 CB PHE A 25 55.596 43.624 -46.140 1.00 0.70 C ATOM 406 CG PHE A 25 56.910 44.360 -45.999 1.00 0.61 C ATOM 407 CD1 PHE A 25 57.928 44.176 -46.939 1.00 0.84 C ATOM 408 CD2 PHE A 25 57.103 45.232 -44.926 1.00 0.78 C ATOM 409 CE1 PHE A 25 59.138 44.863 -46.798 1.00 0.86 C ATOM 410 CE2 PHE A 25 58.308 45.917 -44.782 1.00 0.83 C ATOM 411 CZ PHE A 25 59.328 45.733 -45.715 1.00 0.70 C ATOM 0 H PHE A 25 57.845 42.113 -45.519 1.00 0.53 H new ATOM 0 HA PHE A 25 54.878 41.891 -45.024 1.00 0.58 H new ATOM 0 HB2 PHE A 25 55.274 43.648 -47.181 1.00 0.70 H new ATOM 0 HB3 PHE A 25 54.828 44.133 -45.557 1.00 0.70 H new ATOM 0 HD1 PHE A 25 57.781 43.505 -47.772 1.00 0.84 H new ATOM 0 HD2 PHE A 25 56.314 45.377 -44.203 1.00 0.78 H new ATOM 0 HE1 PHE A 25 59.926 44.723 -47.523 1.00 0.86 H new ATOM 0 HE2 PHE A 25 58.452 46.589 -43.949 1.00 0.83 H new ATOM 0 HZ PHE A 25 60.264 46.260 -45.603 1.00 0.70 H new ATOM 421 N MET A 26 54.626 41.189 -47.606 1.00 0.56 N ATOM 422 CA MET A 26 54.562 40.318 -48.811 1.00 0.61 C ATOM 423 C MET A 26 55.004 41.109 -50.033 1.00 0.69 C ATOM 424 O MET A 26 54.512 40.909 -51.127 1.00 1.30 O ATOM 425 CB MET A 26 53.091 39.931 -48.948 1.00 0.72 C ATOM 426 CG MET A 26 52.571 39.378 -47.618 1.00 0.91 C ATOM 427 SD MET A 26 50.822 39.811 -47.432 1.00 1.46 S ATOM 428 CE MET A 26 51.036 41.609 -47.433 1.00 1.96 C ATOM 0 H MET A 26 53.779 41.722 -47.411 1.00 0.56 H new ATOM 0 HA MET A 26 55.208 39.444 -48.726 1.00 0.61 H new ATOM 0 HB2 MET A 26 52.504 40.800 -49.245 1.00 0.72 H new ATOM 0 HB3 MET A 26 52.974 39.184 -49.733 1.00 0.72 H new ATOM 0 HG2 MET A 26 52.695 38.295 -47.588 1.00 0.91 H new ATOM 0 HG3 MET A 26 53.149 39.788 -46.790 1.00 0.91 H new ATOM 0 HE1 MET A 26 50.120 42.085 -47.083 1.00 1.96 H new ATOM 0 HE2 MET A 26 51.860 41.878 -46.772 1.00 1.96 H new ATOM 0 HE3 MET A 26 51.257 41.949 -48.445 1.00 1.96 H new ATOM 438 N VAL A 27 55.909 42.022 -49.845 1.00 0.76 N ATOM 439 CA VAL A 27 56.395 42.873 -50.974 1.00 0.80 C ATOM 440 C VAL A 27 55.257 43.745 -51.545 1.00 0.91 C ATOM 441 O VAL A 27 55.465 44.902 -51.855 1.00 1.08 O ATOM 442 CB VAL A 27 56.953 41.898 -52.013 1.00 0.93 C ATOM 443 CG1 VAL A 27 57.097 42.607 -53.360 1.00 1.11 C ATOM 444 CG2 VAL A 27 58.331 41.416 -51.546 1.00 1.06 C ATOM 0 H VAL A 27 56.343 42.222 -48.944 1.00 0.76 H new ATOM 0 HA VAL A 27 57.162 43.577 -50.651 1.00 0.80 H new ATOM 0 HB VAL A 27 56.276 41.051 -52.124 1.00 0.93 H new ATOM 0 HG11 VAL A 27 57.495 41.910 -54.097 1.00 1.11 H new ATOM 0 HG12 VAL A 27 56.122 42.966 -53.689 1.00 1.11 H new ATOM 0 HG13 VAL A 27 57.778 43.452 -53.256 1.00 1.11 H new ATOM 0 HG21 VAL A 27 58.740 40.720 -52.278 1.00 1.06 H new ATOM 0 HG22 VAL A 27 59.000 42.270 -51.444 1.00 1.06 H new ATOM 0 HG23 VAL A 27 58.234 40.914 -50.583 1.00 1.06 H new ATOM 454 N ALA A 28 54.057 43.227 -51.677 1.00 0.94 N ATOM 455 CA ALA A 28 52.947 44.071 -52.208 1.00 1.10 C ATOM 456 C ALA A 28 52.589 45.152 -51.180 1.00 1.12 C ATOM 457 O ALA A 28 51.987 46.158 -51.502 1.00 1.33 O ATOM 458 CB ALA A 28 51.772 43.111 -52.412 1.00 1.15 C ATOM 0 H ALA A 28 53.804 42.267 -51.442 1.00 0.94 H new ATOM 0 HA ALA A 28 53.214 44.578 -53.135 1.00 1.10 H new ATOM 0 HB1 ALA A 28 50.916 43.661 -52.802 1.00 1.15 H new ATOM 0 HB2 ALA A 28 52.057 42.333 -53.120 1.00 1.15 H new ATOM 0 HB3 ALA A 28 51.506 42.654 -51.459 1.00 1.15 H new ATOM 464 N THR A 29 52.966 44.952 -49.945 1.00 1.00 N ATOM 465 CA THR A 29 52.664 45.963 -48.888 1.00 1.09 C ATOM 466 C THR A 29 53.975 46.432 -48.235 1.00 0.90 C ATOM 467 O THR A 29 54.294 46.028 -47.136 1.00 0.93 O ATOM 468 CB THR A 29 51.791 45.222 -47.874 1.00 1.33 C ATOM 469 OG1 THR A 29 51.098 44.169 -48.530 1.00 1.93 O ATOM 470 CG2 THR A 29 50.783 46.193 -47.259 1.00 1.85 C ATOM 0 H THR A 29 53.473 44.128 -49.621 1.00 1.00 H new ATOM 0 HA THR A 29 52.164 46.848 -49.281 1.00 1.09 H new ATOM 0 HB THR A 29 52.420 44.809 -47.086 1.00 1.33 H new ATOM 0 HG1 THR A 29 50.182 44.116 -48.185 1.00 1.93 H new ATOM 0 HG21 THR A 29 50.162 45.663 -46.537 1.00 1.85 H new ATOM 0 HG22 THR A 29 51.316 47.000 -46.757 1.00 1.85 H new ATOM 0 HG23 THR A 29 50.152 46.608 -48.045 1.00 1.85 H new ATOM 478 N PRO A 30 54.703 47.257 -48.951 1.00 0.99 N ATOM 479 CA PRO A 30 56.007 47.767 -48.455 1.00 1.03 C ATOM 480 C PRO A 30 55.852 48.605 -47.179 1.00 0.85 C ATOM 481 O PRO A 30 56.419 48.294 -46.151 1.00 0.90 O ATOM 482 CB PRO A 30 56.489 48.639 -49.621 1.00 1.44 C ATOM 483 CG PRO A 30 55.439 48.591 -50.746 1.00 1.67 C ATOM 484 CD PRO A 30 54.265 47.717 -50.289 1.00 1.36 C ATOM 0 HA PRO A 30 56.696 46.967 -48.183 1.00 1.03 H new ATOM 0 HB2 PRO A 30 56.638 49.666 -49.287 1.00 1.44 H new ATOM 0 HB3 PRO A 30 57.451 48.281 -49.987 1.00 1.44 H new ATOM 0 HG2 PRO A 30 55.091 49.597 -50.981 1.00 1.67 H new ATOM 0 HG3 PRO A 30 55.880 48.185 -51.657 1.00 1.67 H new ATOM 0 HD2 PRO A 30 53.335 48.283 -50.238 1.00 1.36 H new ATOM 0 HD3 PRO A 30 54.093 46.882 -50.968 1.00 1.36 H new ATOM 492 N LYS A 31 55.118 49.679 -47.243 1.00 0.96 N ATOM 493 CA LYS A 31 54.965 50.551 -46.040 1.00 1.02 C ATOM 494 C LYS A 31 54.032 49.923 -44.990 1.00 0.94 C ATOM 495 O LYS A 31 53.749 50.525 -43.974 1.00 1.09 O ATOM 496 CB LYS A 31 54.376 51.858 -46.584 1.00 1.39 C ATOM 497 CG LYS A 31 53.629 52.600 -45.472 1.00 1.90 C ATOM 498 CD LYS A 31 53.471 54.071 -45.848 1.00 2.38 C ATOM 499 CE LYS A 31 52.137 54.595 -45.309 1.00 2.81 C ATOM 500 NZ LYS A 31 52.180 54.355 -43.835 1.00 3.08 N ATOM 0 H LYS A 31 54.617 49.993 -48.074 1.00 0.96 H new ATOM 0 HA LYS A 31 55.916 50.700 -45.528 1.00 1.02 H new ATOM 0 HB2 LYS A 31 55.172 52.488 -46.981 1.00 1.39 H new ATOM 0 HB3 LYS A 31 53.697 51.644 -47.409 1.00 1.39 H new ATOM 0 HG2 LYS A 31 52.650 52.148 -45.315 1.00 1.90 H new ATOM 0 HG3 LYS A 31 54.175 52.512 -44.533 1.00 1.90 H new ATOM 0 HD2 LYS A 31 54.296 54.653 -45.437 1.00 2.38 H new ATOM 0 HD3 LYS A 31 53.508 54.187 -46.931 1.00 2.38 H new ATOM 0 HE2 LYS A 31 52.013 55.655 -45.531 1.00 2.81 H new ATOM 0 HE3 LYS A 31 51.297 54.074 -45.767 1.00 2.81 H new ATOM 0 HZ1 LYS A 31 51.511 54.994 -43.360 1.00 3.08 H new ATOM 0 HZ2 LYS A 31 51.917 53.369 -43.636 1.00 3.08 H new ATOM 0 HZ3 LYS A 31 53.141 54.535 -43.482 1.00 3.08 H new ATOM 514 N VAL A 32 53.550 48.732 -45.208 1.00 0.83 N ATOM 515 CA VAL A 32 52.645 48.119 -44.189 1.00 0.87 C ATOM 516 C VAL A 32 53.002 46.640 -43.978 1.00 0.69 C ATOM 517 O VAL A 32 52.366 45.765 -44.528 1.00 0.70 O ATOM 518 CB VAL A 32 51.234 48.275 -44.765 1.00 1.10 C ATOM 519 CG1 VAL A 32 50.241 47.441 -43.951 1.00 1.65 C ATOM 520 CG2 VAL A 32 50.817 49.747 -44.698 1.00 1.72 C ATOM 0 H VAL A 32 53.738 48.162 -46.033 1.00 0.83 H new ATOM 0 HA VAL A 32 52.733 48.597 -43.213 1.00 0.87 H new ATOM 0 HB VAL A 32 51.234 47.933 -45.800 1.00 1.10 H new ATOM 0 HG11 VAL A 32 49.240 47.558 -44.367 1.00 1.65 H new ATOM 0 HG12 VAL A 32 50.530 46.391 -43.990 1.00 1.65 H new ATOM 0 HG13 VAL A 32 50.245 47.780 -42.915 1.00 1.65 H new ATOM 0 HG21 VAL A 32 49.813 49.860 -45.108 1.00 1.72 H new ATOM 0 HG22 VAL A 32 50.825 50.081 -43.660 1.00 1.72 H new ATOM 0 HG23 VAL A 32 51.515 50.350 -45.278 1.00 1.72 H new ATOM 530 N PRO A 33 54.020 46.413 -43.180 1.00 0.67 N ATOM 531 CA PRO A 33 54.478 45.031 -42.885 1.00 0.65 C ATOM 532 C PRO A 33 53.411 44.240 -42.127 1.00 0.67 C ATOM 533 O PRO A 33 52.560 44.798 -41.463 1.00 0.79 O ATOM 534 CB PRO A 33 55.709 45.266 -42.000 1.00 0.82 C ATOM 535 CG PRO A 33 55.903 46.784 -41.813 1.00 0.91 C ATOM 536 CD PRO A 33 54.768 47.521 -42.538 1.00 0.84 C ATOM 0 HA PRO A 33 54.687 44.449 -43.783 1.00 0.65 H new ATOM 0 HB2 PRO A 33 55.577 44.780 -41.033 1.00 0.82 H new ATOM 0 HB3 PRO A 33 56.594 44.826 -42.460 1.00 0.82 H new ATOM 0 HG2 PRO A 33 55.900 47.037 -40.753 1.00 0.91 H new ATOM 0 HG3 PRO A 33 56.869 47.093 -42.212 1.00 0.91 H new ATOM 0 HD2 PRO A 33 54.143 48.084 -41.845 1.00 0.84 H new ATOM 0 HD3 PRO A 33 55.150 48.231 -43.272 1.00 0.84 H new ATOM 544 N VAL A 34 53.464 42.937 -42.213 1.00 0.64 N ATOM 545 CA VAL A 34 52.469 42.103 -41.487 1.00 0.72 C ATOM 546 C VAL A 34 53.035 41.682 -40.131 1.00 0.63 C ATOM 547 O VAL A 34 52.328 41.627 -39.145 1.00 0.79 O ATOM 548 CB VAL A 34 52.187 40.875 -42.361 1.00 0.84 C ATOM 549 CG1 VAL A 34 51.153 41.235 -43.428 1.00 1.32 C ATOM 550 CG2 VAL A 34 53.473 40.403 -43.035 1.00 1.19 C ATOM 0 H VAL A 34 54.154 42.417 -42.755 1.00 0.64 H new ATOM 0 HA VAL A 34 51.549 42.658 -41.303 1.00 0.72 H new ATOM 0 HB VAL A 34 51.801 40.072 -41.733 1.00 0.84 H new ATOM 0 HG11 VAL A 34 50.952 40.362 -44.049 1.00 1.32 H new ATOM 0 HG12 VAL A 34 50.230 41.557 -42.946 1.00 1.32 H new ATOM 0 HG13 VAL A 34 51.538 42.043 -44.050 1.00 1.32 H new ATOM 0 HG21 VAL A 34 53.261 39.531 -43.653 1.00 1.19 H new ATOM 0 HG22 VAL A 34 53.871 41.202 -43.660 1.00 1.19 H new ATOM 0 HG23 VAL A 34 54.207 40.138 -42.274 1.00 1.19 H new ATOM 560 N LYS A 35 54.311 41.399 -40.063 1.00 0.46 N ATOM 561 CA LYS A 35 54.903 41.000 -38.752 1.00 0.45 C ATOM 562 C LYS A 35 55.916 42.043 -38.293 1.00 0.39 C ATOM 563 O LYS A 35 56.679 42.581 -39.077 1.00 0.51 O ATOM 564 CB LYS A 35 55.595 39.663 -38.986 1.00 0.59 C ATOM 565 CG LYS A 35 54.791 38.551 -38.309 1.00 0.90 C ATOM 566 CD LYS A 35 55.740 37.458 -37.811 1.00 1.38 C ATOM 567 CE LYS A 35 55.575 37.287 -36.298 1.00 1.90 C ATOM 568 NZ LYS A 35 56.445 38.334 -35.693 1.00 2.50 N ATOM 0 H LYS A 35 54.961 41.426 -40.848 1.00 0.46 H new ATOM 0 HA LYS A 35 54.139 40.922 -37.979 1.00 0.45 H new ATOM 0 HB2 LYS A 35 55.680 39.467 -40.055 1.00 0.59 H new ATOM 0 HB3 LYS A 35 56.608 39.690 -38.585 1.00 0.59 H new ATOM 0 HG2 LYS A 35 54.220 38.958 -37.475 1.00 0.90 H new ATOM 0 HG3 LYS A 35 54.072 38.129 -39.012 1.00 0.90 H new ATOM 0 HD2 LYS A 35 55.527 36.518 -38.319 1.00 1.38 H new ATOM 0 HD3 LYS A 35 56.771 37.722 -38.047 1.00 1.38 H new ATOM 0 HE2 LYS A 35 54.535 37.416 -35.998 1.00 1.90 H new ATOM 0 HE3 LYS A 35 55.878 36.290 -35.978 1.00 1.90 H new ATOM 0 HZ1 LYS A 35 56.424 38.247 -34.657 1.00 2.50 H new ATOM 0 HZ2 LYS A 35 57.421 38.212 -36.031 1.00 2.50 H new ATOM 0 HZ3 LYS A 35 56.098 39.275 -35.968 1.00 2.50 H new ATOM 582 N ARG A 36 55.923 42.324 -37.023 1.00 0.34 N ATOM 583 CA ARG A 36 56.873 43.333 -36.475 1.00 0.33 C ATOM 584 C ARG A 36 57.513 42.813 -35.184 1.00 0.36 C ATOM 585 O ARG A 36 56.847 42.624 -34.187 1.00 0.42 O ATOM 586 CB ARG A 36 56.016 44.565 -36.188 1.00 0.37 C ATOM 587 CG ARG A 36 56.596 45.776 -36.920 1.00 0.54 C ATOM 588 CD ARG A 36 55.559 46.329 -37.899 1.00 0.83 C ATOM 589 NE ARG A 36 55.017 47.546 -37.235 1.00 0.89 N ATOM 590 CZ ARG A 36 54.901 48.660 -37.903 1.00 1.07 C ATOM 591 NH1 ARG A 36 55.966 49.256 -38.366 1.00 1.76 N ATOM 592 NH2 ARG A 36 53.721 49.172 -38.118 1.00 1.27 N ATOM 0 H ARG A 36 55.306 41.895 -36.333 1.00 0.34 H new ATOM 0 HA ARG A 36 57.687 43.552 -37.166 1.00 0.33 H new ATOM 0 HB2 ARG A 36 54.990 44.390 -36.511 1.00 0.37 H new ATOM 0 HB3 ARG A 36 55.985 44.757 -35.115 1.00 0.37 H new ATOM 0 HG2 ARG A 36 56.880 46.546 -36.202 1.00 0.54 H new ATOM 0 HG3 ARG A 36 57.501 45.490 -37.456 1.00 0.54 H new ATOM 0 HD2 ARG A 36 56.013 46.572 -38.860 1.00 0.83 H new ATOM 0 HD3 ARG A 36 54.771 45.601 -38.093 1.00 0.83 H new ATOM 0 HE ARG A 36 54.736 47.509 -36.255 1.00 0.89 H new ATOM 0 HH11 ARG A 36 56.888 48.850 -38.205 1.00 1.76 H new ATOM 0 HH12 ARG A 36 55.876 50.127 -38.889 1.00 1.76 H new ATOM 0 HH21 ARG A 36 52.888 48.701 -37.764 1.00 1.27 H new ATOM 0 HH22 ARG A 36 53.631 50.043 -38.640 1.00 1.27 H new ATOM 606 N GLY A 37 58.797 42.573 -35.191 1.00 0.34 N ATOM 607 CA GLY A 37 59.455 42.060 -33.957 1.00 0.39 C ATOM 608 C GLY A 37 60.907 42.536 -33.891 1.00 0.38 C ATOM 609 O GLY A 37 61.277 43.524 -34.494 1.00 0.44 O ATOM 0 H GLY A 37 59.414 42.709 -35.992 1.00 0.34 H new ATOM 0 HA2 GLY A 37 58.912 42.405 -33.077 1.00 0.39 H new ATOM 0 HA3 GLY A 37 59.422 40.971 -33.945 1.00 0.39 H new ATOM 613 N CYS A 38 61.731 41.839 -33.153 1.00 0.40 N ATOM 614 CA CYS A 38 63.163 42.246 -33.028 1.00 0.41 C ATOM 615 C CYS A 38 64.068 41.265 -33.773 1.00 0.39 C ATOM 616 O CYS A 38 63.817 40.077 -33.797 1.00 0.42 O ATOM 617 CB CYS A 38 63.472 42.165 -31.532 1.00 0.52 C ATOM 618 SG CYS A 38 62.689 43.540 -30.661 1.00 1.14 S ATOM 0 H CYS A 38 61.473 41.002 -32.629 1.00 0.40 H new ATOM 0 HA CYS A 38 63.332 43.239 -33.446 1.00 0.41 H new ATOM 0 HB2 CYS A 38 63.113 41.218 -31.129 1.00 0.52 H new ATOM 0 HB3 CYS A 38 64.550 42.191 -31.374 1.00 0.52 H new ATOM 623 N ILE A 39 65.135 41.743 -34.355 1.00 0.38 N ATOM 624 CA ILE A 39 66.065 40.815 -35.065 1.00 0.39 C ATOM 625 C ILE A 39 67.528 41.122 -34.720 1.00 0.43 C ATOM 626 O ILE A 39 67.906 42.257 -34.517 1.00 0.48 O ATOM 627 CB ILE A 39 65.794 41.047 -36.559 1.00 0.38 C ATOM 628 CG1 ILE A 39 64.811 39.973 -37.037 1.00 0.39 C ATOM 629 CG2 ILE A 39 67.099 40.965 -37.372 1.00 0.43 C ATOM 630 CD1 ILE A 39 64.917 39.771 -38.549 1.00 0.42 C ATOM 0 H ILE A 39 65.402 42.727 -34.371 1.00 0.38 H new ATOM 0 HA ILE A 39 65.900 39.777 -34.774 1.00 0.39 H new ATOM 0 HB ILE A 39 65.374 42.042 -36.705 1.00 0.38 H new ATOM 0 HG12 ILE A 39 65.016 39.033 -36.525 1.00 0.39 H new ATOM 0 HG13 ILE A 39 63.793 40.263 -36.775 1.00 0.39 H new ATOM 0 HG21 ILE A 39 66.882 41.133 -38.427 1.00 0.43 H new ATOM 0 HG22 ILE A 39 67.796 41.726 -37.020 1.00 0.43 H new ATOM 0 HG23 ILE A 39 67.545 39.978 -37.246 1.00 0.43 H new ATOM 0 HD11 ILE A 39 64.210 39.004 -38.864 1.00 0.42 H new ATOM 0 HD12 ILE A 39 64.688 40.707 -39.058 1.00 0.42 H new ATOM 0 HD13 ILE A 39 65.929 39.458 -38.804 1.00 0.42 H new ATOM 642 N ASP A 40 68.351 40.103 -34.702 1.00 0.48 N ATOM 643 CA ASP A 40 69.813 40.303 -34.436 1.00 0.56 C ATOM 644 C ASP A 40 70.539 40.257 -35.783 1.00 0.58 C ATOM 645 O ASP A 40 71.591 40.835 -35.967 1.00 0.67 O ATOM 646 CB ASP A 40 70.282 39.148 -33.529 1.00 0.67 C ATOM 647 CG ASP A 40 69.462 37.881 -33.792 1.00 1.31 C ATOM 648 OD1 ASP A 40 68.274 37.901 -33.515 1.00 1.94 O ATOM 649 OD2 ASP A 40 70.035 36.916 -34.269 1.00 2.02 O ATOM 0 H ASP A 40 68.073 39.135 -34.861 1.00 0.48 H new ATOM 0 HA ASP A 40 70.018 41.255 -33.947 1.00 0.56 H new ATOM 0 HB2 ASP A 40 71.338 38.946 -33.707 1.00 0.67 H new ATOM 0 HB3 ASP A 40 70.185 39.439 -32.483 1.00 0.67 H new ATOM 654 N VAL A 41 69.946 39.587 -36.732 1.00 0.56 N ATOM 655 CA VAL A 41 70.534 39.500 -38.098 1.00 0.63 C ATOM 656 C VAL A 41 69.397 39.429 -39.118 1.00 0.58 C ATOM 657 O VAL A 41 68.681 38.451 -39.197 1.00 0.68 O ATOM 658 CB VAL A 41 71.351 38.212 -38.113 1.00 0.76 C ATOM 659 CG1 VAL A 41 70.462 37.036 -37.708 1.00 1.54 C ATOM 660 CG2 VAL A 41 71.892 37.978 -39.526 1.00 1.57 C ATOM 0 H VAL A 41 69.064 39.088 -36.616 1.00 0.56 H new ATOM 0 HA VAL A 41 71.156 40.360 -38.346 1.00 0.63 H new ATOM 0 HB VAL A 41 72.180 38.296 -37.410 1.00 0.76 H new ATOM 0 HG11 VAL A 41 71.047 36.117 -37.719 1.00 1.54 H new ATOM 0 HG12 VAL A 41 70.070 37.205 -36.705 1.00 1.54 H new ATOM 0 HG13 VAL A 41 69.634 36.947 -38.411 1.00 1.54 H new ATOM 0 HG21 VAL A 41 72.477 37.059 -39.544 1.00 1.57 H new ATOM 0 HG22 VAL A 41 71.060 37.892 -40.225 1.00 1.57 H new ATOM 0 HG23 VAL A 41 72.525 38.817 -39.817 1.00 1.57 H new ATOM 670 N CYS A 42 69.204 40.470 -39.878 1.00 0.72 N ATOM 671 CA CYS A 42 68.089 40.474 -40.872 1.00 0.76 C ATOM 672 C CYS A 42 68.263 39.367 -41.918 1.00 0.76 C ATOM 673 O CYS A 42 69.208 39.387 -42.681 1.00 0.90 O ATOM 674 CB CYS A 42 68.156 41.846 -41.540 1.00 1.00 C ATOM 675 SG CYS A 42 66.550 42.227 -42.279 1.00 1.13 S ATOM 0 H CYS A 42 69.769 41.319 -39.856 1.00 0.72 H new ATOM 0 HA CYS A 42 67.129 40.290 -40.390 1.00 0.76 H new ATOM 0 HB2 CYS A 42 68.422 42.608 -40.807 1.00 1.00 H new ATOM 0 HB3 CYS A 42 68.933 41.854 -42.305 1.00 1.00 H new ATOM 680 N PRO A 43 67.327 38.442 -41.941 1.00 0.70 N ATOM 681 CA PRO A 43 67.369 37.339 -42.922 1.00 0.80 C ATOM 682 C PRO A 43 67.461 37.893 -44.345 1.00 0.89 C ATOM 683 O PRO A 43 67.553 39.087 -44.552 1.00 0.97 O ATOM 684 CB PRO A 43 66.030 36.631 -42.688 1.00 0.80 C ATOM 685 CG PRO A 43 65.278 37.353 -41.560 1.00 0.72 C ATOM 686 CD PRO A 43 66.190 38.445 -40.993 1.00 0.65 C ATOM 0 HA PRO A 43 68.228 36.679 -42.806 1.00 0.80 H new ATOM 0 HB2 PRO A 43 65.436 36.637 -43.602 1.00 0.80 H new ATOM 0 HB3 PRO A 43 66.197 35.587 -42.422 1.00 0.80 H new ATOM 0 HG2 PRO A 43 64.354 37.790 -41.939 1.00 0.72 H new ATOM 0 HG3 PRO A 43 65.000 36.647 -40.777 1.00 0.72 H new ATOM 0 HD2 PRO A 43 65.691 39.414 -40.962 1.00 0.65 H new ATOM 0 HD3 PRO A 43 66.510 38.218 -39.976 1.00 0.65 H new ATOM 694 N LYS A 44 67.445 37.038 -45.327 1.00 1.04 N ATOM 695 CA LYS A 44 67.544 37.526 -46.733 1.00 1.19 C ATOM 696 C LYS A 44 66.149 37.806 -47.298 1.00 1.07 C ATOM 697 O LYS A 44 65.208 37.079 -47.049 1.00 1.52 O ATOM 698 CB LYS A 44 68.222 36.397 -47.521 1.00 1.53 C ATOM 699 CG LYS A 44 69.214 35.637 -46.629 1.00 2.08 C ATOM 700 CD LYS A 44 70.514 35.398 -47.396 1.00 2.77 C ATOM 701 CE LYS A 44 70.860 33.907 -47.365 1.00 3.61 C ATOM 702 NZ LYS A 44 71.696 33.676 -48.578 1.00 4.19 N ATOM 0 H LYS A 44 67.368 36.027 -45.220 1.00 1.04 H new ATOM 0 HA LYS A 44 68.110 38.455 -46.796 1.00 1.19 H new ATOM 0 HB2 LYS A 44 67.468 35.709 -47.904 1.00 1.53 H new ATOM 0 HB3 LYS A 44 68.744 36.811 -48.384 1.00 1.53 H new ATOM 0 HG2 LYS A 44 69.415 36.208 -45.722 1.00 2.08 H new ATOM 0 HG3 LYS A 44 68.783 34.685 -46.318 1.00 2.08 H new ATOM 0 HD2 LYS A 44 70.408 35.736 -48.427 1.00 2.77 H new ATOM 0 HD3 LYS A 44 71.322 35.979 -46.952 1.00 2.77 H new ATOM 0 HE2 LYS A 44 71.404 33.647 -46.457 1.00 3.61 H new ATOM 0 HE3 LYS A 44 69.960 33.293 -47.384 1.00 3.61 H new ATOM 0 HZ1 LYS A 44 71.971 32.674 -48.624 1.00 4.19 H new ATOM 0 HZ2 LYS A 44 71.151 33.925 -49.428 1.00 4.19 H new ATOM 0 HZ3 LYS A 44 72.550 34.268 -48.529 1.00 4.19 H new ATOM 716 N SER A 45 66.010 38.856 -48.061 1.00 1.01 N ATOM 717 CA SER A 45 64.678 39.185 -48.647 1.00 0.93 C ATOM 718 C SER A 45 64.553 38.567 -50.043 1.00 0.94 C ATOM 719 O SER A 45 65.511 38.494 -50.785 1.00 1.20 O ATOM 720 CB SER A 45 64.648 40.710 -48.723 1.00 1.04 C ATOM 721 OG SER A 45 65.382 41.247 -47.631 1.00 1.64 O ATOM 0 H SER A 45 66.762 39.501 -48.304 1.00 1.01 H new ATOM 0 HA SER A 45 63.852 38.794 -48.054 1.00 0.93 H new ATOM 0 HB2 SER A 45 65.077 41.048 -49.666 1.00 1.04 H new ATOM 0 HB3 SER A 45 63.619 41.067 -48.695 1.00 1.04 H new ATOM 0 HG SER A 45 65.367 42.226 -47.677 1.00 1.64 H new ATOM 727 N SER A 46 63.381 38.110 -50.403 1.00 0.84 N ATOM 728 CA SER A 46 63.213 37.486 -51.749 1.00 1.02 C ATOM 729 C SER A 46 62.366 38.373 -52.668 1.00 1.10 C ATOM 730 O SER A 46 62.423 39.585 -52.604 1.00 1.66 O ATOM 731 CB SER A 46 62.508 36.156 -51.489 1.00 1.08 C ATOM 732 OG SER A 46 62.674 35.316 -52.624 1.00 1.49 O ATOM 0 H SER A 46 62.539 38.141 -49.828 1.00 0.84 H new ATOM 0 HA SER A 46 64.171 37.352 -52.251 1.00 1.02 H new ATOM 0 HB2 SER A 46 62.923 35.677 -50.602 1.00 1.08 H new ATOM 0 HB3 SER A 46 61.448 36.323 -51.295 1.00 1.08 H new ATOM 0 HG SER A 46 62.226 34.459 -52.465 1.00 1.49 H new ATOM 738 N LEU A 47 61.594 37.772 -53.536 1.00 1.13 N ATOM 739 CA LEU A 47 60.755 38.570 -54.482 1.00 1.25 C ATOM 740 C LEU A 47 59.375 38.873 -53.881 1.00 0.98 C ATOM 741 O LEU A 47 58.777 39.892 -54.166 1.00 1.23 O ATOM 742 CB LEU A 47 60.602 37.680 -55.718 1.00 1.60 C ATOM 743 CG LEU A 47 61.871 37.750 -56.572 1.00 2.09 C ATOM 744 CD1 LEU A 47 62.048 39.172 -57.111 1.00 2.75 C ATOM 745 CD2 LEU A 47 63.085 37.372 -55.719 1.00 2.50 C ATOM 0 H LEU A 47 61.508 36.760 -53.631 1.00 1.13 H new ATOM 0 HA LEU A 47 61.214 39.532 -54.709 1.00 1.25 H new ATOM 0 HB2 LEU A 47 60.414 36.650 -55.414 1.00 1.60 H new ATOM 0 HB3 LEU A 47 59.741 38.002 -56.304 1.00 1.60 H new ATOM 0 HG LEU A 47 61.784 37.054 -57.406 1.00 2.09 H new ATOM 0 HD11 LEU A 47 62.952 39.221 -57.719 1.00 2.75 H new ATOM 0 HD12 LEU A 47 61.185 39.440 -57.721 1.00 2.75 H new ATOM 0 HD13 LEU A 47 62.133 39.869 -56.277 1.00 2.75 H new ATOM 0 HD21 LEU A 47 63.988 37.422 -56.328 1.00 2.50 H new ATOM 0 HD22 LEU A 47 63.172 38.066 -54.883 1.00 2.50 H new ATOM 0 HD23 LEU A 47 62.960 36.358 -55.338 1.00 2.50 H new ATOM 757 N LEU A 48 58.857 37.994 -53.064 1.00 0.79 N ATOM 758 CA LEU A 48 57.506 38.240 -52.468 1.00 0.85 C ATOM 759 C LEU A 48 57.587 38.421 -50.948 1.00 0.71 C ATOM 760 O LEU A 48 56.646 38.866 -50.323 1.00 0.92 O ATOM 761 CB LEU A 48 56.655 37.012 -52.835 1.00 1.16 C ATOM 762 CG LEU A 48 57.328 35.714 -52.370 1.00 1.67 C ATOM 763 CD1 LEU A 48 56.736 35.280 -51.029 1.00 2.36 C ATOM 764 CD2 LEU A 48 57.080 34.617 -53.409 1.00 2.47 C ATOM 0 H LEU A 48 59.305 37.122 -52.784 1.00 0.79 H new ATOM 0 HA LEU A 48 57.068 39.160 -52.855 1.00 0.85 H new ATOM 0 HB2 LEU A 48 55.670 37.099 -52.377 1.00 1.16 H new ATOM 0 HB3 LEU A 48 56.503 36.980 -53.914 1.00 1.16 H new ATOM 0 HG LEU A 48 58.399 35.881 -52.257 1.00 1.67 H new ATOM 0 HD11 LEU A 48 57.216 34.358 -50.701 1.00 2.36 H new ATOM 0 HD12 LEU A 48 56.905 36.061 -50.287 1.00 2.36 H new ATOM 0 HD13 LEU A 48 55.665 35.112 -51.142 1.00 2.36 H new ATOM 0 HD21 LEU A 48 57.556 33.693 -53.083 1.00 2.47 H new ATOM 0 HD22 LEU A 48 56.008 34.454 -53.517 1.00 2.47 H new ATOM 0 HD23 LEU A 48 57.499 34.922 -54.368 1.00 2.47 H new ATOM 776 N VAL A 49 58.699 38.108 -50.348 1.00 0.54 N ATOM 777 CA VAL A 49 58.816 38.297 -48.873 1.00 0.49 C ATOM 778 C VAL A 49 60.065 39.118 -48.558 1.00 0.42 C ATOM 779 O VAL A 49 61.162 38.766 -48.945 1.00 0.58 O ATOM 780 CB VAL A 49 58.931 36.891 -48.284 1.00 0.65 C ATOM 781 CG1 VAL A 49 60.300 36.303 -48.626 1.00 0.99 C ATOM 782 CG2 VAL A 49 58.769 36.969 -46.764 1.00 1.13 C ATOM 0 H VAL A 49 59.528 37.732 -50.809 1.00 0.54 H new ATOM 0 HA VAL A 49 57.962 38.831 -48.456 1.00 0.49 H new ATOM 0 HB VAL A 49 58.153 36.253 -48.702 1.00 0.65 H new ATOM 0 HG11 VAL A 49 60.381 35.301 -48.206 1.00 0.99 H new ATOM 0 HG12 VAL A 49 60.414 36.253 -49.709 1.00 0.99 H new ATOM 0 HG13 VAL A 49 61.083 36.936 -48.208 1.00 0.99 H new ATOM 0 HG21 VAL A 49 58.850 35.969 -46.338 1.00 1.13 H new ATOM 0 HG22 VAL A 49 59.549 37.606 -46.347 1.00 1.13 H new ATOM 0 HG23 VAL A 49 57.792 37.388 -46.523 1.00 1.13 H new ATOM 792 N LYS A 50 59.915 40.218 -47.870 1.00 0.40 N ATOM 793 CA LYS A 50 61.111 41.054 -47.554 1.00 0.42 C ATOM 794 C LYS A 50 61.199 41.344 -46.052 1.00 0.44 C ATOM 795 O LYS A 50 60.198 41.537 -45.386 1.00 0.55 O ATOM 796 CB LYS A 50 60.910 42.352 -48.334 1.00 0.57 C ATOM 797 CG LYS A 50 62.068 43.309 -48.032 1.00 1.02 C ATOM 798 CD LYS A 50 62.950 43.458 -49.273 1.00 1.41 C ATOM 799 CE LYS A 50 62.293 44.435 -50.252 1.00 1.74 C ATOM 800 NZ LYS A 50 62.521 45.782 -49.658 1.00 2.40 N ATOM 0 H LYS A 50 59.026 40.572 -47.516 1.00 0.40 H new ATOM 0 HA LYS A 50 62.037 40.547 -47.827 1.00 0.42 H new ATOM 0 HB2 LYS A 50 60.864 42.144 -49.403 1.00 0.57 H new ATOM 0 HB3 LYS A 50 59.961 42.812 -48.058 1.00 0.57 H new ATOM 0 HG2 LYS A 50 61.680 44.282 -47.731 1.00 1.02 H new ATOM 0 HG3 LYS A 50 62.658 42.930 -47.198 1.00 1.02 H new ATOM 0 HD2 LYS A 50 63.938 43.821 -48.989 1.00 1.41 H new ATOM 0 HD3 LYS A 50 63.091 42.488 -49.750 1.00 1.41 H new ATOM 0 HE2 LYS A 50 62.738 44.360 -51.244 1.00 1.74 H new ATOM 0 HE3 LYS A 50 61.229 44.227 -50.364 1.00 1.74 H new ATOM 0 HZ1 LYS A 50 61.606 46.251 -49.500 1.00 2.40 H new ATOM 0 HZ2 LYS A 50 63.019 45.681 -48.751 1.00 2.40 H new ATOM 0 HZ3 LYS A 50 63.097 46.355 -50.308 1.00 2.40 H new ATOM 814 N TYR A 51 62.400 41.386 -45.525 1.00 0.44 N ATOM 815 CA TYR A 51 62.583 41.676 -44.070 1.00 0.52 C ATOM 816 C TYR A 51 63.337 42.998 -43.886 1.00 0.45 C ATOM 817 O TYR A 51 64.513 43.084 -44.174 1.00 0.59 O ATOM 818 CB TYR A 51 63.457 40.541 -43.527 1.00 0.73 C ATOM 819 CG TYR A 51 62.690 39.244 -43.453 1.00 0.50 C ATOM 820 CD1 TYR A 51 62.439 38.502 -44.614 1.00 0.69 C ATOM 821 CD2 TYR A 51 62.257 38.768 -42.211 1.00 0.82 C ATOM 822 CE1 TYR A 51 61.747 37.287 -44.530 1.00 0.76 C ATOM 823 CE2 TYR A 51 61.570 37.553 -42.126 1.00 1.19 C ATOM 824 CZ TYR A 51 61.317 36.811 -43.286 1.00 1.05 C ATOM 825 OH TYR A 51 60.643 35.610 -43.200 1.00 1.47 O ATOM 0 H TYR A 51 63.264 41.231 -46.044 1.00 0.44 H new ATOM 0 HA TYR A 51 61.622 41.750 -43.560 1.00 0.52 H new ATOM 0 HB2 TYR A 51 64.330 40.413 -44.167 1.00 0.73 H new ATOM 0 HB3 TYR A 51 63.825 40.805 -42.536 1.00 0.73 H new ATOM 0 HD1 TYR A 51 62.778 38.866 -45.572 1.00 0.69 H new ATOM 0 HD2 TYR A 51 62.454 39.340 -41.316 1.00 0.82 H new ATOM 0 HE1 TYR A 51 61.545 36.717 -45.425 1.00 0.76 H new ATOM 0 HE2 TYR A 51 61.235 37.187 -41.167 1.00 1.19 H new ATOM 0 HH TYR A 51 60.628 35.310 -42.267 1.00 1.47 H new ATOM 835 N VAL A 52 62.697 44.016 -43.384 1.00 0.44 N ATOM 836 CA VAL A 52 63.424 45.300 -43.164 1.00 0.49 C ATOM 837 C VAL A 52 63.972 45.300 -41.736 1.00 0.43 C ATOM 838 O VAL A 52 63.267 44.984 -40.799 1.00 0.56 O ATOM 839 CB VAL A 52 62.377 46.402 -43.367 1.00 0.69 C ATOM 840 CG1 VAL A 52 62.714 47.619 -42.499 1.00 1.02 C ATOM 841 CG2 VAL A 52 62.371 46.826 -44.837 1.00 0.82 C ATOM 0 H VAL A 52 61.712 44.018 -43.118 1.00 0.44 H new ATOM 0 HA VAL A 52 64.265 45.447 -43.841 1.00 0.49 H new ATOM 0 HB VAL A 52 61.398 46.018 -43.082 1.00 0.69 H new ATOM 0 HG11 VAL A 52 61.963 48.394 -42.652 1.00 1.02 H new ATOM 0 HG12 VAL A 52 62.724 47.326 -41.449 1.00 1.02 H new ATOM 0 HG13 VAL A 52 63.695 48.004 -42.777 1.00 1.02 H new ATOM 0 HG21 VAL A 52 61.628 47.609 -44.987 1.00 0.82 H new ATOM 0 HG22 VAL A 52 63.356 47.203 -45.111 1.00 0.82 H new ATOM 0 HG23 VAL A 52 62.124 45.968 -45.462 1.00 0.82 H new ATOM 851 N CYS A 53 65.222 45.623 -41.551 1.00 0.44 N ATOM 852 CA CYS A 53 65.770 45.596 -40.165 1.00 0.47 C ATOM 853 C CYS A 53 66.738 46.752 -39.904 1.00 0.46 C ATOM 854 O CYS A 53 67.591 47.069 -40.709 1.00 0.68 O ATOM 855 CB CYS A 53 66.505 44.259 -40.052 1.00 0.73 C ATOM 856 SG CYS A 53 65.471 42.935 -40.727 1.00 1.39 S ATOM 0 H CYS A 53 65.877 45.899 -42.283 1.00 0.44 H new ATOM 0 HA CYS A 53 64.972 45.703 -39.431 1.00 0.47 H new ATOM 0 HB2 CYS A 53 67.451 44.306 -40.592 1.00 0.73 H new ATOM 0 HB3 CYS A 53 66.744 44.051 -39.009 1.00 0.73 H new ATOM 861 N CYS A 54 66.618 47.360 -38.752 1.00 0.39 N ATOM 862 CA CYS A 54 67.538 48.483 -38.380 1.00 0.51 C ATOM 863 C CYS A 54 68.101 48.221 -36.975 1.00 0.48 C ATOM 864 O CYS A 54 67.443 47.628 -36.154 1.00 0.46 O ATOM 865 CB CYS A 54 66.699 49.775 -38.424 1.00 0.68 C ATOM 866 SG CYS A 54 64.961 49.440 -38.026 1.00 1.08 S ATOM 0 H CYS A 54 65.919 47.127 -38.047 1.00 0.39 H new ATOM 0 HA CYS A 54 68.384 48.570 -39.062 1.00 0.51 H new ATOM 0 HB2 CYS A 54 67.104 50.499 -37.717 1.00 0.68 H new ATOM 0 HB3 CYS A 54 66.768 50.224 -39.415 1.00 0.68 H new ATOM 871 N ASN A 55 69.319 48.639 -36.709 1.00 0.52 N ATOM 872 CA ASN A 55 69.946 48.384 -35.357 1.00 0.55 C ATOM 873 C ASN A 55 69.666 49.519 -34.382 1.00 0.54 C ATOM 874 O ASN A 55 70.543 50.283 -34.030 1.00 0.61 O ATOM 875 CB ASN A 55 71.466 48.261 -35.573 1.00 0.67 C ATOM 876 CG ASN A 55 71.928 49.107 -36.760 1.00 1.48 C ATOM 877 OD1 ASN A 55 71.390 50.165 -37.016 1.00 2.23 O ATOM 878 ND2 ASN A 55 72.910 48.676 -37.505 1.00 2.32 N ATOM 0 H ASN A 55 69.911 49.147 -37.367 1.00 0.52 H new ATOM 0 HA ASN A 55 69.523 47.475 -34.928 1.00 0.55 H new ATOM 0 HB2 ASN A 55 71.991 48.578 -34.672 1.00 0.67 H new ATOM 0 HB3 ASN A 55 71.728 47.217 -35.744 1.00 0.67 H new ATOM 0 HD21 ASN A 55 73.226 49.228 -38.302 1.00 2.32 H new ATOM 0 HD22 ASN A 55 73.362 47.787 -37.289 1.00 2.32 H new ATOM 885 N THR A 56 68.461 49.625 -33.931 1.00 0.49 N ATOM 886 CA THR A 56 68.133 50.706 -32.945 1.00 0.50 C ATOM 887 C THR A 56 67.006 50.276 -32.008 1.00 0.48 C ATOM 888 O THR A 56 66.261 49.359 -32.293 1.00 0.57 O ATOM 889 CB THR A 56 67.738 51.959 -33.754 1.00 0.54 C ATOM 890 OG1 THR A 56 66.579 52.559 -33.185 1.00 1.15 O ATOM 891 CG2 THR A 56 67.466 51.601 -35.217 1.00 1.16 C ATOM 0 H THR A 56 67.683 49.020 -34.192 1.00 0.49 H new ATOM 0 HA THR A 56 68.995 50.918 -32.313 1.00 0.50 H new ATOM 0 HB THR A 56 68.569 52.664 -33.718 1.00 0.54 H new ATOM 0 HG1 THR A 56 66.335 53.355 -33.703 1.00 1.15 H new ATOM 0 HG21 THR A 56 67.189 52.501 -35.766 1.00 1.16 H new ATOM 0 HG22 THR A 56 68.363 51.168 -35.658 1.00 1.16 H new ATOM 0 HG23 THR A 56 66.651 50.879 -35.269 1.00 1.16 H new ATOM 899 N ASP A 57 66.844 50.965 -30.914 1.00 0.58 N ATOM 900 CA ASP A 57 65.730 50.629 -29.991 1.00 0.60 C ATOM 901 C ASP A 57 64.458 51.280 -30.536 1.00 0.59 C ATOM 902 O ASP A 57 64.310 52.486 -30.496 1.00 0.72 O ATOM 903 CB ASP A 57 66.123 51.237 -28.643 1.00 0.71 C ATOM 904 CG ASP A 57 64.951 51.125 -27.668 1.00 0.95 C ATOM 905 OD1 ASP A 57 64.818 50.081 -27.050 1.00 1.47 O ATOM 906 OD2 ASP A 57 64.206 52.084 -27.554 1.00 1.70 O ATOM 0 H ASP A 57 67.434 51.744 -30.621 1.00 0.58 H new ATOM 0 HA ASP A 57 65.551 49.558 -29.892 1.00 0.60 H new ATOM 0 HB2 ASP A 57 66.995 50.721 -28.240 1.00 0.71 H new ATOM 0 HB3 ASP A 57 66.403 52.282 -28.772 1.00 0.71 H new ATOM 911 N ARG A 58 63.556 50.495 -31.074 1.00 0.56 N ATOM 912 CA ARG A 58 62.296 51.058 -31.659 1.00 0.61 C ATOM 913 C ARG A 58 62.589 51.674 -33.033 1.00 0.60 C ATOM 914 O ARG A 58 62.649 52.879 -33.184 1.00 0.87 O ATOM 915 CB ARG A 58 61.819 52.134 -30.673 1.00 0.73 C ATOM 916 CG ARG A 58 60.317 52.353 -30.849 1.00 0.93 C ATOM 917 CD ARG A 58 59.547 51.367 -29.970 1.00 1.16 C ATOM 918 NE ARG A 58 58.140 51.852 -30.006 1.00 1.10 N ATOM 919 CZ ARG A 58 57.788 52.909 -29.325 1.00 1.34 C ATOM 920 NH1 ARG A 58 58.383 53.199 -28.199 1.00 1.91 N ATOM 921 NH2 ARG A 58 56.836 53.680 -29.774 1.00 1.52 N ATOM 0 H ARG A 58 63.639 49.480 -31.134 1.00 0.56 H new ATOM 0 HA ARG A 58 61.535 50.291 -31.803 1.00 0.61 H new ATOM 0 HB2 ARG A 58 62.036 51.827 -29.650 1.00 0.73 H new ATOM 0 HB3 ARG A 58 62.357 53.066 -30.847 1.00 0.73 H new ATOM 0 HG2 ARG A 58 60.055 53.376 -30.580 1.00 0.93 H new ATOM 0 HG3 ARG A 58 60.040 52.217 -31.894 1.00 0.93 H new ATOM 0 HD2 ARG A 58 59.626 50.349 -30.353 1.00 1.16 H new ATOM 0 HD3 ARG A 58 59.937 51.355 -28.952 1.00 1.16 H new ATOM 0 HE ARG A 58 57.447 51.356 -30.566 1.00 1.10 H new ATOM 0 HH11 ARG A 58 59.128 52.598 -27.846 1.00 1.91 H new ATOM 0 HH12 ARG A 58 58.103 54.026 -27.672 1.00 1.91 H new ATOM 0 HH21 ARG A 58 56.370 53.456 -30.653 1.00 1.52 H new ATOM 0 HH22 ARG A 58 56.557 54.507 -29.246 1.00 1.52 H new ATOM 935 N CYS A 59 62.781 50.855 -34.041 1.00 0.44 N ATOM 936 CA CYS A 59 63.082 51.407 -35.398 1.00 0.47 C ATOM 937 C CYS A 59 62.272 50.690 -36.496 1.00 0.60 C ATOM 938 O CYS A 59 62.271 51.107 -37.637 1.00 1.14 O ATOM 939 CB CYS A 59 64.590 51.175 -35.588 1.00 0.42 C ATOM 940 SG CYS A 59 64.905 49.446 -36.012 1.00 0.84 S ATOM 0 H CYS A 59 62.742 49.837 -33.983 1.00 0.44 H new ATOM 0 HA CYS A 59 62.811 52.460 -35.474 1.00 0.47 H new ATOM 0 HB2 CYS A 59 64.969 51.826 -36.376 1.00 0.42 H new ATOM 0 HB3 CYS A 59 65.124 51.436 -34.674 1.00 0.42 H new ATOM 945 N ASN A 60 61.584 49.625 -36.178 1.00 0.52 N ATOM 946 CA ASN A 60 60.795 48.923 -37.238 1.00 0.55 C ATOM 947 C ASN A 60 59.322 49.333 -37.170 1.00 0.71 C ATOM 948 O ASN A 60 58.487 48.452 -37.046 1.00 1.39 O ATOM 949 CB ASN A 60 60.953 47.428 -36.950 1.00 0.41 C ATOM 950 CG ASN A 60 60.212 47.065 -35.664 1.00 0.36 C ATOM 951 OD1 ASN A 60 60.270 47.787 -34.688 1.00 0.43 O ATOM 952 ND2 ASN A 60 59.515 45.960 -35.619 1.00 0.40 N ATOM 953 OXT ASN A 60 59.054 50.521 -37.247 1.00 1.25 O ATOM 0 H ASN A 60 61.533 49.214 -35.246 1.00 0.52 H new ATOM 0 HA ASN A 60 61.148 49.178 -38.238 1.00 0.55 H new ATOM 0 HB2 ASN A 60 60.561 46.845 -37.783 1.00 0.41 H new ATOM 0 HB3 ASN A 60 62.009 47.177 -36.855 1.00 0.41 H new ATOM 0 HD21 ASN A 60 59.020 45.704 -34.765 1.00 0.40 H new ATOM 0 HD22 ASN A 60 59.466 45.354 -36.438 1.00 0.40 H new TER 960 ASN A 60