USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 420 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 26 SER OG : rot 110:sc= -1.67 USER MOD Set 1.2: A 28 LYS NZ :NH3+ -159:sc= 0.142 (180deg=0.0698) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -117:sc= -0.288 (180deg=-0.499) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0709 USER MOD Single : A 12 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0134) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0441 USER MOD Single : A 18 THR OG1 : rot -156:sc= -0.714 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot -39:sc= -0.114 USER MOD Single : A 23 ASN : amide:sc= -0.316 X(o=-0.32,f=-0.052) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot -46:sc= 0.0158 USER MOD Single : A 40 ASN : amide:sc= 0.167 K(o=0.17,f=-0.78) USER MOD Single : A 41 SER OG : rot -54:sc= 0.00125 USER MOD Single : A 42 ASN : amide:sc= -1.65 K(o=-1.7,f=-2.4!) USER MOD Single : A 43 ASN : amide:sc= -1.69 K(o=-1.7,f=-7!) USER MOD Single : A 46 THR OG1 : rot -150:sc= -0.582 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.505 K(o=-0.51,f=-4.4!) USER MOD Single : A 58 SER OG : rot 82:sc= 0.141 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.329 0.000 0.000 1.00 13.00 N ATOM 2 CA LYS A 1 2.094 -0.002 -1.241 1.00 3.51 C ATOM 3 C LYS A 1 1.328 -0.713 -2.352 1.00 3.51 C ATOM 4 O LYS A 1 1.699 -1.809 -2.773 1.00 12.35 O ATOM 5 CB LYS A 1 3.450 -0.679 -1.027 1.00 72.01 C ATOM 6 CG LYS A 1 4.413 -0.492 -2.187 1.00 11.35 C ATOM 7 CD LYS A 1 4.666 0.980 -2.469 1.00 22.30 C ATOM 8 CE LYS A 1 6.153 1.302 -2.456 1.00 34.11 C ATOM 9 NZ LYS A 1 6.890 0.562 -3.517 1.00 60.20 N ATOM 0 H1 LYS A 1 1.871 0.489 0.741 1.00 13.00 H new ATOM 0 H2 LYS A 1 0.425 0.492 -0.150 1.00 13.00 H new ATOM 0 H3 LYS A 1 1.145 -0.980 0.296 1.00 13.00 H new ATOM 0 HA LYS A 1 2.255 1.033 -1.541 1.00 3.51 H new ATOM 0 HB2 LYS A 1 3.906 -0.282 -0.120 1.00 72.01 H new ATOM 0 HB3 LYS A 1 3.293 -1.745 -0.865 1.00 72.01 H new ATOM 0 HG2 LYS A 1 5.357 -0.988 -1.961 1.00 11.35 H new ATOM 0 HG3 LYS A 1 4.007 -0.970 -3.079 1.00 11.35 H new ATOM 0 HD2 LYS A 1 4.244 1.244 -3.439 1.00 22.30 H new ATOM 0 HD3 LYS A 1 4.154 1.588 -1.723 1.00 22.30 H new ATOM 0 HE2 LYS A 1 6.294 2.374 -2.596 1.00 34.11 H new ATOM 0 HE3 LYS A 1 6.571 1.051 -1.481 1.00 34.11 H new ATOM 0 HZ1 LYS A 1 7.580 -0.080 -3.077 1.00 60.20 H new ATOM 0 HZ2 LYS A 1 6.217 0.010 -4.086 1.00 60.20 H new ATOM 0 HZ3 LYS A 1 7.388 1.239 -4.130 1.00 60.20 H new ATOM 23 N LYS A 2 0.259 -0.081 -2.825 1.00 21.22 N ATOM 24 CA LYS A 2 -0.558 -0.651 -3.889 1.00 72.32 C ATOM 25 C LYS A 2 -0.057 -0.204 -5.259 1.00 30.22 C ATOM 26 O LYS A 2 -0.740 -0.377 -6.268 1.00 72.14 O ATOM 27 CB LYS A 2 -2.022 -0.242 -3.711 1.00 40.34 C ATOM 28 CG LYS A 2 -2.994 -1.096 -4.507 1.00 45.13 C ATOM 29 CD LYS A 2 -3.615 -2.183 -3.646 1.00 52.34 C ATOM 30 CE LYS A 2 -5.127 -2.037 -3.571 1.00 73.41 C ATOM 31 NZ LYS A 2 -5.732 -3.013 -2.622 1.00 62.35 N ATOM 0 H LYS A 2 -0.062 0.827 -2.488 1.00 21.22 H new ATOM 0 HA LYS A 2 -0.481 -1.737 -3.830 1.00 72.32 H new ATOM 0 HB2 LYS A 2 -2.281 -0.301 -2.654 1.00 40.34 H new ATOM 0 HB3 LYS A 2 -2.138 0.800 -4.010 1.00 40.34 H new ATOM 0 HG2 LYS A 2 -3.780 -0.464 -4.921 1.00 45.13 H new ATOM 0 HG3 LYS A 2 -2.474 -1.551 -5.350 1.00 45.13 H new ATOM 0 HD2 LYS A 2 -3.362 -3.161 -4.055 1.00 52.34 H new ATOM 0 HD3 LYS A 2 -3.194 -2.139 -2.642 1.00 52.34 H new ATOM 0 HE2 LYS A 2 -5.379 -1.023 -3.259 1.00 73.41 H new ATOM 0 HE3 LYS A 2 -5.555 -2.181 -4.563 1.00 73.41 H new ATOM 0 HZ1 LYS A 2 -6.763 -2.881 -2.599 1.00 62.35 H new ATOM 0 HZ2 LYS A 2 -5.513 -3.981 -2.933 1.00 62.35 H new ATOM 0 HZ3 LYS A 2 -5.342 -2.859 -1.670 1.00 62.35 H new ATOM 45 N LYS A 3 1.141 0.370 -5.287 1.00 13.42 N ATOM 46 CA LYS A 3 1.736 0.840 -6.532 1.00 54.04 C ATOM 47 C LYS A 3 2.449 -0.297 -7.257 1.00 52.23 C ATOM 48 O LYS A 3 3.623 -0.182 -7.611 1.00 12.42 O ATOM 49 CB LYS A 3 2.720 1.978 -6.254 1.00 52.41 C ATOM 50 CG LYS A 3 2.058 3.239 -5.725 1.00 31.25 C ATOM 51 CD LYS A 3 2.410 3.483 -4.267 1.00 3.41 C ATOM 52 CE LYS A 3 1.297 4.222 -3.541 1.00 34.15 C ATOM 53 NZ LYS A 3 1.759 5.530 -3.000 1.00 51.45 N ATOM 0 H LYS A 3 1.719 0.521 -4.460 1.00 13.42 H new ATOM 0 HA LYS A 3 0.934 1.210 -7.172 1.00 54.04 H new ATOM 0 HB2 LYS A 3 3.462 1.637 -5.532 1.00 52.41 H new ATOM 0 HB3 LYS A 3 3.255 2.217 -7.173 1.00 52.41 H new ATOM 0 HG2 LYS A 3 2.371 4.094 -6.324 1.00 31.25 H new ATOM 0 HG3 LYS A 3 0.976 3.155 -5.830 1.00 31.25 H new ATOM 0 HD2 LYS A 3 2.598 2.530 -3.773 1.00 3.41 H new ATOM 0 HD3 LYS A 3 3.332 4.061 -4.206 1.00 3.41 H new ATOM 0 HE2 LYS A 3 0.464 4.386 -4.225 1.00 34.15 H new ATOM 0 HE3 LYS A 3 0.923 3.604 -2.725 1.00 34.15 H new ATOM 0 HZ1 LYS A 3 0.971 6.002 -2.513 1.00 51.45 H new ATOM 0 HZ2 LYS A 3 2.537 5.372 -2.328 1.00 51.45 H new ATOM 0 HZ3 LYS A 3 2.092 6.130 -3.781 1.00 51.45 H new ATOM 67 N CYS A 4 1.732 -1.394 -7.477 1.00 42.02 N ATOM 68 CA CYS A 4 2.296 -2.552 -8.161 1.00 54.30 C ATOM 69 C CYS A 4 1.555 -2.826 -9.467 1.00 12.13 C ATOM 70 O CYS A 4 2.104 -3.429 -10.388 1.00 45.32 O ATOM 71 CB CYS A 4 2.232 -3.785 -7.257 1.00 43.34 C ATOM 72 SG CYS A 4 2.633 -5.348 -8.103 1.00 43.41 S ATOM 0 H CYS A 4 0.759 -1.505 -7.192 1.00 42.02 H new ATOM 0 HA CYS A 4 3.338 -2.334 -8.394 1.00 54.30 H new ATOM 0 HB2 CYS A 4 2.921 -3.648 -6.424 1.00 43.34 H new ATOM 0 HB3 CYS A 4 1.231 -3.860 -6.833 1.00 43.34 H new ATOM 77 N GLN A 5 0.305 -2.379 -9.537 1.00 2.41 N ATOM 78 CA GLN A 5 -0.511 -2.576 -10.729 1.00 64.21 C ATOM 79 C GLN A 5 -1.271 -1.303 -11.086 1.00 21.14 C ATOM 80 O GLN A 5 -2.437 -1.142 -10.723 1.00 51.22 O ATOM 81 CB GLN A 5 -1.494 -3.728 -10.515 1.00 25.50 C ATOM 82 CG GLN A 5 -1.894 -3.925 -9.062 1.00 2.44 C ATOM 83 CD GLN A 5 -2.995 -4.952 -8.893 1.00 74.33 C ATOM 84 OE1 GLN A 5 -3.249 -5.760 -9.788 1.00 1.14 O ATOM 85 NE2 GLN A 5 -3.657 -4.928 -7.742 1.00 55.34 N ATOM 0 H GLN A 5 -0.164 -1.878 -8.782 1.00 2.41 H new ATOM 0 HA GLN A 5 0.154 -2.824 -11.556 1.00 64.21 H new ATOM 0 HB2 GLN A 5 -2.390 -3.545 -11.108 1.00 25.50 H new ATOM 0 HB3 GLN A 5 -1.047 -4.650 -10.888 1.00 25.50 H new ATOM 0 HG2 GLN A 5 -1.021 -4.236 -8.488 1.00 2.44 H new ATOM 0 HG3 GLN A 5 -2.225 -2.972 -8.648 1.00 2.44 H new ATOM 0 HE21 GLN A 5 -3.414 -4.242 -7.028 1.00 55.34 H new ATOM 0 HE22 GLN A 5 -4.409 -5.596 -7.572 1.00 55.34 H new ATOM 94 N LEU A 6 -0.604 -0.401 -11.797 1.00 22.20 N ATOM 95 CA LEU A 6 -1.217 0.859 -12.203 1.00 23.03 C ATOM 96 C LEU A 6 -1.394 0.916 -13.717 1.00 21.34 C ATOM 97 O LEU A 6 -0.692 0.245 -14.474 1.00 50.31 O ATOM 98 CB LEU A 6 -0.363 2.038 -11.733 1.00 52.31 C ATOM 99 CG LEU A 6 -0.581 2.492 -10.289 1.00 71.31 C ATOM 100 CD1 LEU A 6 -1.891 3.253 -10.161 1.00 34.24 C ATOM 101 CD2 LEU A 6 -0.561 1.297 -9.346 1.00 53.34 C ATOM 0 H LEU A 6 0.361 -0.518 -12.104 1.00 22.20 H new ATOM 0 HA LEU A 6 -2.201 0.922 -11.739 1.00 23.03 H new ATOM 0 HB2 LEU A 6 0.687 1.771 -11.854 1.00 52.31 H new ATOM 0 HB3 LEU A 6 -0.555 2.885 -12.392 1.00 52.31 H new ATOM 0 HG LEU A 6 0.233 3.162 -10.012 1.00 71.31 H new ATOM 0 HD11 LEU A 6 -2.029 3.568 -9.127 1.00 34.24 H new ATOM 0 HD12 LEU A 6 -1.867 4.130 -10.807 1.00 34.24 H new ATOM 0 HD13 LEU A 6 -2.718 2.607 -10.457 1.00 34.24 H new ATOM 0 HD21 LEU A 6 -0.718 1.638 -8.323 1.00 53.34 H new ATOM 0 HD22 LEU A 6 -1.354 0.602 -9.622 1.00 53.34 H new ATOM 0 HD23 LEU A 6 0.403 0.794 -9.417 1.00 53.34 H new ATOM 113 N PRO A 7 -2.353 1.737 -14.170 1.00 60.50 N ATOM 114 CA PRO A 7 -2.643 1.903 -15.597 1.00 60.13 C ATOM 115 C PRO A 7 -1.529 2.639 -16.333 1.00 64.13 C ATOM 116 O PRO A 7 -0.668 3.262 -15.712 1.00 64.13 O ATOM 117 CB PRO A 7 -3.928 2.734 -15.604 1.00 11.44 C ATOM 118 CG PRO A 7 -3.906 3.475 -14.311 1.00 54.02 C ATOM 119 CD PRO A 7 -3.228 2.566 -13.324 1.00 62.12 C ATOM 0 HA PRO A 7 -2.736 0.945 -16.108 1.00 60.13 H new ATOM 0 HB2 PRO A 7 -3.953 3.418 -16.452 1.00 11.44 H new ATOM 0 HB3 PRO A 7 -4.810 2.099 -15.681 1.00 11.44 H new ATOM 0 HG2 PRO A 7 -3.365 4.416 -14.410 1.00 54.02 H new ATOM 0 HG3 PRO A 7 -4.917 3.721 -13.985 1.00 54.02 H new ATOM 0 HD2 PRO A 7 -2.657 3.129 -12.585 1.00 62.12 H new ATOM 0 HD3 PRO A 7 -3.949 1.960 -12.775 1.00 62.12 H new ATOM 127 N SER A 8 -1.551 2.563 -17.660 1.00 54.02 N ATOM 128 CA SER A 8 -0.541 3.220 -18.481 1.00 25.32 C ATOM 129 C SER A 8 -0.846 4.707 -18.633 1.00 31.34 C ATOM 130 O SER A 8 -1.966 5.090 -18.972 1.00 3.22 O ATOM 131 CB SER A 8 -0.465 2.560 -19.859 1.00 25.31 C ATOM 132 OG SER A 8 -1.460 1.561 -20.002 1.00 3.13 O ATOM 0 H SER A 8 -2.258 2.053 -18.190 1.00 54.02 H new ATOM 0 HA SER A 8 0.422 3.114 -17.981 1.00 25.32 H new ATOM 0 HB2 SER A 8 -0.590 3.315 -20.635 1.00 25.31 H new ATOM 0 HB3 SER A 8 0.521 2.118 -20.000 1.00 25.31 H new ATOM 0 HG SER A 8 -1.391 1.156 -20.892 1.00 3.13 H new ATOM 138 N ASP A 9 0.158 5.539 -18.379 1.00 15.21 N ATOM 139 CA ASP A 9 -0.002 6.985 -18.488 1.00 22.31 C ATOM 140 C ASP A 9 1.220 7.618 -19.147 1.00 32.15 C ATOM 141 O ASP A 9 2.267 7.773 -18.518 1.00 14.44 O ATOM 142 CB ASP A 9 -0.228 7.600 -17.106 1.00 30.10 C ATOM 143 CG ASP A 9 -1.689 7.905 -16.840 1.00 71.40 C ATOM 144 OD1 ASP A 9 -2.481 6.947 -16.707 1.00 44.43 O ATOM 145 OD2 ASP A 9 -2.041 9.100 -16.764 1.00 11.13 O ATOM 0 H ASP A 9 1.091 5.238 -18.096 1.00 15.21 H new ATOM 0 HA ASP A 9 -0.873 7.184 -19.112 1.00 22.31 H new ATOM 0 HB2 ASP A 9 0.142 6.916 -16.342 1.00 30.10 H new ATOM 0 HB3 ASP A 9 0.353 8.518 -17.021 1.00 30.10 H new ATOM 150 N VAL A 10 1.079 7.981 -20.418 1.00 21.24 N ATOM 151 CA VAL A 10 2.171 8.597 -21.162 1.00 12.10 C ATOM 152 C VAL A 10 2.075 10.118 -21.119 1.00 41.15 C ATOM 153 O VAL A 10 3.089 10.815 -21.128 1.00 71.11 O ATOM 154 CB VAL A 10 2.179 8.135 -22.631 1.00 44.13 C ATOM 155 CG1 VAL A 10 1.003 8.734 -23.386 1.00 53.24 C ATOM 156 CG2 VAL A 10 3.496 8.505 -23.298 1.00 54.31 C ATOM 0 H VAL A 10 0.220 7.859 -20.954 1.00 21.24 H new ATOM 0 HA VAL A 10 3.098 8.281 -20.685 1.00 12.10 H new ATOM 0 HB VAL A 10 2.079 7.050 -22.653 1.00 44.13 H new ATOM 0 HG11 VAL A 10 1.026 8.396 -24.422 1.00 53.24 H new ATOM 0 HG12 VAL A 10 0.071 8.414 -22.920 1.00 53.24 H new ATOM 0 HG13 VAL A 10 1.068 9.822 -23.358 1.00 53.24 H new ATOM 0 HG21 VAL A 10 3.485 8.171 -24.336 1.00 54.31 H new ATOM 0 HG22 VAL A 10 3.629 9.586 -23.266 1.00 54.31 H new ATOM 0 HG23 VAL A 10 4.319 8.023 -22.771 1.00 54.31 H new ATOM 166 N GLY A 11 0.848 10.627 -21.073 1.00 53.40 N ATOM 167 CA GLY A 11 0.642 12.063 -21.029 1.00 54.34 C ATOM 168 C GLY A 11 1.397 12.791 -22.123 1.00 62.05 C ATOM 169 O GLY A 11 1.765 12.196 -23.137 1.00 33.34 O ATOM 0 H GLY A 11 -0.007 10.071 -21.065 1.00 53.40 H new ATOM 0 HA2 GLY A 11 -0.423 12.277 -21.122 1.00 54.34 H new ATOM 0 HA3 GLY A 11 0.960 12.443 -20.058 1.00 54.34 H new ATOM 173 N LYS A 12 1.629 14.084 -21.921 1.00 62.50 N ATOM 174 CA LYS A 12 2.346 14.895 -22.898 1.00 14.01 C ATOM 175 C LYS A 12 3.641 15.441 -22.306 1.00 64.34 C ATOM 176 O LYS A 12 3.830 15.438 -21.091 1.00 32.43 O ATOM 177 CB LYS A 12 1.464 16.051 -23.376 1.00 0.12 C ATOM 178 CG LYS A 12 0.515 16.572 -22.311 1.00 55.40 C ATOM 179 CD LYS A 12 -0.833 15.874 -22.375 1.00 72.43 C ATOM 180 CE LYS A 12 -1.811 16.455 -21.366 1.00 31.23 C ATOM 181 NZ LYS A 12 -2.318 17.790 -21.789 1.00 64.42 N ATOM 0 H LYS A 12 1.331 14.593 -21.089 1.00 62.50 H new ATOM 0 HA LYS A 12 2.595 14.260 -23.748 1.00 14.01 H new ATOM 0 HB2 LYS A 12 2.102 16.868 -23.714 1.00 0.12 H new ATOM 0 HB3 LYS A 12 0.884 15.722 -24.238 1.00 0.12 H new ATOM 0 HG2 LYS A 12 0.956 16.424 -21.325 1.00 55.40 H new ATOM 0 HG3 LYS A 12 0.376 17.645 -22.440 1.00 55.40 H new ATOM 0 HD2 LYS A 12 -1.246 15.969 -23.379 1.00 72.43 H new ATOM 0 HD3 LYS A 12 -0.702 14.809 -22.184 1.00 72.43 H new ATOM 0 HE2 LYS A 12 -2.650 15.771 -21.239 1.00 31.23 H new ATOM 0 HE3 LYS A 12 -1.322 16.543 -20.396 1.00 31.23 H new ATOM 0 HZ1 LYS A 12 -3.032 18.121 -21.109 1.00 64.42 H new ATOM 0 HZ2 LYS A 12 -1.529 18.467 -21.820 1.00 64.42 H new ATOM 0 HZ3 LYS A 12 -2.747 17.715 -22.733 1.00 64.42 H new ATOM 195 N GLY A 13 4.532 15.910 -23.175 1.00 53.32 N ATOM 196 CA GLY A 13 5.798 16.454 -22.719 1.00 73.03 C ATOM 197 C GLY A 13 6.888 16.340 -23.766 1.00 23.52 C ATOM 198 O GLY A 13 6.655 15.837 -24.865 1.00 55.12 O ATOM 0 H GLY A 13 4.399 15.923 -24.186 1.00 53.32 H new ATOM 0 HA2 GLY A 13 5.664 17.502 -22.451 1.00 73.03 H new ATOM 0 HA3 GLY A 13 6.110 15.931 -21.815 1.00 73.03 H new ATOM 202 N LYS A 14 8.084 16.808 -23.425 1.00 41.14 N ATOM 203 CA LYS A 14 9.216 16.757 -24.343 1.00 41.10 C ATOM 204 C LYS A 14 10.298 15.817 -23.821 1.00 74.52 C ATOM 205 O LYS A 14 11.459 15.912 -24.216 1.00 62.40 O ATOM 206 CB LYS A 14 9.798 18.158 -24.546 1.00 70.21 C ATOM 207 CG LYS A 14 8.838 19.124 -25.218 1.00 14.03 C ATOM 208 CD LYS A 14 7.876 19.741 -24.216 1.00 3.51 C ATOM 209 CE LYS A 14 7.155 20.945 -24.804 1.00 24.20 C ATOM 210 NZ LYS A 14 6.027 20.539 -25.687 1.00 21.51 N ATOM 0 H LYS A 14 8.295 17.227 -22.519 1.00 41.14 H new ATOM 0 HA LYS A 14 8.859 16.376 -25.300 1.00 41.10 H new ATOM 0 HB2 LYS A 14 10.091 18.564 -23.578 1.00 70.21 H new ATOM 0 HB3 LYS A 14 10.704 18.082 -25.147 1.00 70.21 H new ATOM 0 HG2 LYS A 14 9.403 19.913 -25.715 1.00 14.03 H new ATOM 0 HG3 LYS A 14 8.274 18.600 -25.990 1.00 14.03 H new ATOM 0 HD2 LYS A 14 7.145 18.995 -23.904 1.00 3.51 H new ATOM 0 HD3 LYS A 14 8.423 20.044 -23.323 1.00 3.51 H new ATOM 0 HE2 LYS A 14 6.777 21.572 -23.996 1.00 24.20 H new ATOM 0 HE3 LYS A 14 7.862 21.550 -25.372 1.00 24.20 H new ATOM 0 HZ1 LYS A 14 5.561 21.387 -26.068 1.00 21.51 H new ATOM 0 HZ2 LYS A 14 6.391 19.962 -26.472 1.00 21.51 H new ATOM 0 HZ3 LYS A 14 5.340 19.984 -25.139 1.00 21.51 H new ATOM 224 N ALA A 15 9.907 14.908 -22.933 1.00 3.31 N ATOM 225 CA ALA A 15 10.843 13.948 -22.360 1.00 50.53 C ATOM 226 C ALA A 15 10.623 12.555 -22.939 1.00 43.15 C ATOM 227 O ALA A 15 10.433 11.589 -22.201 1.00 75.43 O ATOM 228 CB ALA A 15 10.708 13.920 -20.845 1.00 61.40 C ATOM 0 H ALA A 15 8.949 14.816 -22.595 1.00 3.31 H new ATOM 0 HA ALA A 15 11.854 14.264 -22.618 1.00 50.53 H new ATOM 0 HB1 ALA A 15 11.413 13.199 -20.430 1.00 61.40 H new ATOM 0 HB2 ALA A 15 10.922 14.910 -20.442 1.00 61.40 H new ATOM 0 HB3 ALA A 15 9.692 13.631 -20.576 1.00 61.40 H new ATOM 234 N SER A 16 10.651 12.459 -24.265 1.00 12.11 N ATOM 235 CA SER A 16 10.450 11.184 -24.943 1.00 61.03 C ATOM 236 C SER A 16 11.478 10.155 -24.482 1.00 1.41 C ATOM 237 O SER A 16 12.640 10.198 -24.886 1.00 62.42 O ATOM 238 CB SER A 16 10.542 11.369 -26.459 1.00 73.32 C ATOM 239 OG SER A 16 11.476 12.380 -26.794 1.00 54.42 O ATOM 0 H SER A 16 10.811 13.249 -24.890 1.00 12.11 H new ATOM 0 HA SER A 16 9.456 10.818 -24.688 1.00 61.03 H new ATOM 0 HB2 SER A 16 10.836 10.429 -26.926 1.00 73.32 H new ATOM 0 HB3 SER A 16 9.561 11.630 -26.857 1.00 73.32 H new ATOM 0 HG SER A 16 11.517 12.477 -27.768 1.00 54.42 H new ATOM 245 N PHE A 17 11.041 9.232 -23.632 1.00 62.32 N ATOM 246 CA PHE A 17 11.922 8.192 -23.114 1.00 25.12 C ATOM 247 C PHE A 17 11.118 6.992 -22.622 1.00 52.14 C ATOM 248 O PHE A 17 9.907 7.083 -22.417 1.00 51.31 O ATOM 249 CB PHE A 17 12.783 8.744 -21.976 1.00 21.15 C ATOM 250 CG PHE A 17 13.970 7.883 -21.650 1.00 1.13 C ATOM 251 CD1 PHE A 17 14.792 7.404 -22.657 1.00 4.21 C ATOM 252 CD2 PHE A 17 14.264 7.553 -20.337 1.00 11.35 C ATOM 253 CE1 PHE A 17 15.885 6.611 -22.360 1.00 13.32 C ATOM 254 CE2 PHE A 17 15.355 6.761 -20.033 1.00 42.13 C ATOM 255 CZ PHE A 17 16.167 6.290 -21.046 1.00 42.33 C ATOM 0 H PHE A 17 10.082 9.183 -23.287 1.00 62.32 H new ATOM 0 HA PHE A 17 12.571 7.864 -23.926 1.00 25.12 H new ATOM 0 HB2 PHE A 17 13.131 9.741 -22.245 1.00 21.15 H new ATOM 0 HB3 PHE A 17 12.166 8.851 -21.084 1.00 21.15 H new ATOM 0 HD1 PHE A 17 14.577 7.653 -23.686 1.00 4.21 H new ATOM 0 HD2 PHE A 17 13.633 7.919 -19.541 1.00 11.35 H new ATOM 0 HE1 PHE A 17 16.518 6.243 -23.154 1.00 13.32 H new ATOM 0 HE2 PHE A 17 15.572 6.511 -19.005 1.00 42.13 H new ATOM 0 HZ PHE A 17 17.021 5.672 -20.811 1.00 42.33 H new ATOM 265 N THR A 18 11.800 5.866 -22.436 1.00 15.11 N ATOM 266 CA THR A 18 11.150 4.647 -21.971 1.00 13.44 C ATOM 267 C THR A 18 11.540 4.332 -20.531 1.00 74.52 C ATOM 268 O THR A 18 12.713 4.403 -20.166 1.00 41.10 O ATOM 269 CB THR A 18 11.507 3.444 -22.863 1.00 45.02 C ATOM 270 OG1 THR A 18 11.035 2.232 -22.265 1.00 14.25 O ATOM 271 CG2 THR A 18 13.011 3.357 -23.077 1.00 21.11 C ATOM 0 H THR A 18 12.802 5.773 -22.600 1.00 15.11 H new ATOM 0 HA THR A 18 10.075 4.822 -22.024 1.00 13.44 H new ATOM 0 HB THR A 18 11.025 3.582 -23.831 1.00 45.02 H new ATOM 0 HG1 THR A 18 11.563 1.476 -22.597 1.00 14.25 H new ATOM 0 HG21 THR A 18 13.239 2.500 -23.710 1.00 21.11 H new ATOM 0 HG22 THR A 18 13.363 4.269 -23.560 1.00 21.11 H new ATOM 0 HG23 THR A 18 13.509 3.240 -22.115 1.00 21.11 H new ATOM 279 N ARG A 19 10.549 3.981 -19.718 1.00 15.31 N ATOM 280 CA ARG A 19 10.789 3.655 -18.317 1.00 73.24 C ATOM 281 C ARG A 19 10.256 2.264 -17.984 1.00 51.33 C ATOM 282 O ARG A 19 9.457 1.699 -18.732 1.00 25.22 O ATOM 283 CB ARG A 19 10.131 4.696 -17.409 1.00 64.41 C ATOM 284 CG ARG A 19 10.309 6.125 -17.893 1.00 42.50 C ATOM 285 CD ARG A 19 11.773 6.451 -18.144 1.00 24.24 C ATOM 286 NE ARG A 19 12.152 7.742 -17.577 1.00 12.52 N ATOM 287 CZ ARG A 19 11.686 8.905 -18.021 1.00 21.44 C ATOM 288 NH1 ARG A 19 10.829 8.936 -19.031 1.00 54.44 N ATOM 289 NH2 ARG A 19 12.078 10.038 -17.453 1.00 14.12 N ATOM 0 H ARG A 19 9.572 3.915 -20.005 1.00 15.31 H new ATOM 0 HA ARG A 19 11.866 3.663 -18.147 1.00 73.24 H new ATOM 0 HB2 ARG A 19 9.066 4.477 -17.332 1.00 64.41 H new ATOM 0 HB3 ARG A 19 10.548 4.606 -16.406 1.00 64.41 H new ATOM 0 HG2 ARG A 19 9.740 6.273 -18.811 1.00 42.50 H new ATOM 0 HG3 ARG A 19 9.904 6.814 -17.152 1.00 42.50 H new ATOM 0 HD2 ARG A 19 12.397 5.669 -17.713 1.00 24.24 H new ATOM 0 HD3 ARG A 19 11.964 6.456 -19.217 1.00 24.24 H new ATOM 0 HE ARG A 19 12.810 7.752 -16.798 1.00 12.52 H new ATOM 0 HH11 ARG A 19 10.526 8.066 -19.469 1.00 54.44 H new ATOM 0 HH12 ARG A 19 10.473 9.829 -19.370 1.00 54.44 H new ATOM 0 HH21 ARG A 19 12.737 10.017 -16.675 1.00 14.12 H new ATOM 0 HH22 ARG A 19 11.720 10.930 -17.794 1.00 14.12 H new ATOM 303 N TYR A 20 10.703 1.719 -16.859 1.00 3.34 N ATOM 304 CA TYR A 20 10.274 0.394 -16.428 1.00 1.01 C ATOM 305 C TYR A 20 9.108 0.490 -15.448 1.00 44.45 C ATOM 306 O TYR A 20 9.022 1.432 -14.659 1.00 71.53 O ATOM 307 CB TYR A 20 11.439 -0.356 -15.780 1.00 33.54 C ATOM 308 CG TYR A 20 12.567 -0.667 -16.737 1.00 72.31 C ATOM 309 CD1 TYR A 20 12.531 -1.802 -17.538 1.00 64.30 C ATOM 310 CD2 TYR A 20 13.668 0.173 -16.840 1.00 43.14 C ATOM 311 CE1 TYR A 20 13.560 -2.091 -18.414 1.00 1.21 C ATOM 312 CE2 TYR A 20 14.701 -0.107 -17.715 1.00 13.35 C ATOM 313 CZ TYR A 20 14.642 -1.240 -18.499 1.00 2.21 C ATOM 314 OH TYR A 20 15.669 -1.523 -19.370 1.00 3.32 O ATOM 0 H TYR A 20 11.363 2.174 -16.228 1.00 3.34 H new ATOM 0 HA TYR A 20 9.940 -0.156 -17.308 1.00 1.01 H new ATOM 0 HB2 TYR A 20 11.828 0.239 -14.954 1.00 33.54 H new ATOM 0 HB3 TYR A 20 11.068 -1.288 -15.354 1.00 33.54 H new ATOM 0 HD1 TYR A 20 11.684 -2.470 -17.475 1.00 64.30 H new ATOM 0 HD2 TYR A 20 13.718 1.060 -16.226 1.00 43.14 H new ATOM 0 HE1 TYR A 20 13.517 -2.978 -19.028 1.00 1.21 H new ATOM 0 HE2 TYR A 20 15.549 0.558 -17.784 1.00 13.35 H new ATOM 0 HH TYR A 20 16.353 -0.824 -19.308 1.00 3.32 H new ATOM 324 N TYR A 21 8.214 -0.490 -15.505 1.00 62.23 N ATOM 325 CA TYR A 21 7.052 -0.517 -14.625 1.00 51.44 C ATOM 326 C TYR A 21 6.651 -1.951 -14.295 1.00 61.12 C ATOM 327 O TYR A 21 6.657 -2.825 -15.163 1.00 2.14 O ATOM 328 CB TYR A 21 5.877 0.216 -15.275 1.00 41.25 C ATOM 329 CG TYR A 21 5.277 -0.524 -16.449 1.00 53.24 C ATOM 330 CD1 TYR A 21 5.827 -0.413 -17.721 1.00 13.44 C ATOM 331 CD2 TYR A 21 4.159 -1.333 -16.288 1.00 21.31 C ATOM 332 CE1 TYR A 21 5.281 -1.086 -18.796 1.00 63.23 C ATOM 333 CE2 TYR A 21 3.608 -2.012 -17.358 1.00 11.35 C ATOM 334 CZ TYR A 21 4.172 -1.885 -18.610 1.00 3.14 C ATOM 335 OH TYR A 21 3.625 -2.558 -19.678 1.00 4.10 O ATOM 0 H TYR A 21 8.272 -1.277 -16.152 1.00 62.23 H new ATOM 0 HA TYR A 21 7.319 -0.011 -13.697 1.00 51.44 H new ATOM 0 HB2 TYR A 21 5.103 0.380 -14.526 1.00 41.25 H new ATOM 0 HB3 TYR A 21 6.212 1.198 -15.608 1.00 41.25 H new ATOM 0 HD1 TYR A 21 6.696 0.210 -17.871 1.00 13.44 H new ATOM 0 HD2 TYR A 21 3.713 -1.433 -15.310 1.00 21.31 H new ATOM 0 HE1 TYR A 21 5.720 -0.987 -19.778 1.00 63.23 H new ATOM 0 HE2 TYR A 21 2.740 -2.639 -17.215 1.00 11.35 H new ATOM 0 HH TYR A 21 2.850 -3.076 -19.376 1.00 4.10 H new ATOM 345 N TYR A 22 6.302 -2.186 -13.035 1.00 44.40 N ATOM 346 CA TYR A 22 5.900 -3.514 -12.588 1.00 0.21 C ATOM 347 C TYR A 22 4.381 -3.657 -12.603 1.00 42.21 C ATOM 348 O TYR A 22 3.654 -2.707 -12.316 1.00 43.45 O ATOM 349 CB TYR A 22 6.435 -3.785 -11.181 1.00 11.23 C ATOM 350 CG TYR A 22 6.586 -5.255 -10.863 1.00 61.42 C ATOM 351 CD1 TYR A 22 7.766 -5.930 -11.151 1.00 60.42 C ATOM 352 CD2 TYR A 22 5.549 -5.970 -10.276 1.00 62.04 C ATOM 353 CE1 TYR A 22 7.909 -7.274 -10.864 1.00 33.13 C ATOM 354 CE2 TYR A 22 5.684 -7.313 -9.984 1.00 75.40 C ATOM 355 CZ TYR A 22 6.865 -7.961 -10.280 1.00 31.03 C ATOM 356 OH TYR A 22 7.002 -9.300 -9.991 1.00 41.53 O ATOM 0 H TYR A 22 6.289 -1.474 -12.305 1.00 44.40 H new ATOM 0 HA TYR A 22 6.323 -4.245 -13.277 1.00 0.21 H new ATOM 0 HB2 TYR A 22 7.403 -3.296 -11.069 1.00 11.23 H new ATOM 0 HB3 TYR A 22 5.763 -3.331 -10.452 1.00 11.23 H new ATOM 0 HD1 TYR A 22 8.586 -5.395 -11.607 1.00 60.42 H new ATOM 0 HD2 TYR A 22 4.622 -5.467 -10.044 1.00 62.04 H new ATOM 0 HE1 TYR A 22 8.833 -7.784 -11.096 1.00 33.13 H new ATOM 0 HE2 TYR A 22 4.869 -7.853 -9.526 1.00 75.40 H new ATOM 0 HH TYR A 22 7.496 -9.742 -10.713 1.00 41.53 H new ATOM 366 N ASN A 23 3.909 -4.853 -12.939 1.00 44.15 N ATOM 367 CA ASN A 23 2.477 -5.122 -12.992 1.00 61.44 C ATOM 368 C ASN A 23 2.141 -6.423 -12.269 1.00 10.44 C ATOM 369 O ASN A 23 2.938 -7.360 -12.254 1.00 4.42 O ATOM 370 CB ASN A 23 2.005 -5.198 -14.446 1.00 14.23 C ATOM 371 CG ASN A 23 3.110 -5.627 -15.391 1.00 52.04 C ATOM 372 OD1 ASN A 23 3.230 -6.805 -15.729 1.00 42.45 O ATOM 373 ND2 ASN A 23 3.924 -4.670 -15.823 1.00 34.41 N ATOM 0 H ASN A 23 4.497 -5.651 -13.179 1.00 44.15 H new ATOM 0 HA ASN A 23 1.960 -4.304 -12.491 1.00 61.44 H new ATOM 0 HB2 ASN A 23 1.175 -5.901 -14.519 1.00 14.23 H new ATOM 0 HB3 ASN A 23 1.626 -4.223 -14.753 1.00 14.23 H new ATOM 0 HD21 ASN A 23 4.686 -4.898 -16.461 1.00 34.41 H new ATOM 0 HD22 ASN A 23 3.787 -3.707 -15.516 1.00 34.41 H new ATOM 380 N GLU A 24 0.955 -6.471 -11.670 1.00 71.01 N ATOM 381 CA GLU A 24 0.514 -7.656 -10.944 1.00 71.44 C ATOM 382 C GLU A 24 -0.134 -8.663 -11.890 1.00 73.51 C ATOM 383 O GLU A 24 0.128 -8.658 -13.092 1.00 74.34 O ATOM 384 CB GLU A 24 -0.472 -7.269 -9.841 1.00 13.52 C ATOM 385 CG GLU A 24 -0.138 -7.871 -8.487 1.00 34.34 C ATOM 386 CD GLU A 24 0.397 -9.286 -8.594 1.00 34.12 C ATOM 387 OE1 GLU A 24 -0.421 -10.224 -8.700 1.00 50.20 O ATOM 388 OE2 GLU A 24 1.634 -9.455 -8.572 1.00 31.05 O ATOM 0 H GLU A 24 0.283 -5.704 -11.673 1.00 71.01 H new ATOM 0 HA GLU A 24 1.390 -8.120 -10.491 1.00 71.44 H new ATOM 0 HB2 GLU A 24 -0.495 -6.183 -9.751 1.00 13.52 H new ATOM 0 HB3 GLU A 24 -1.473 -7.586 -10.133 1.00 13.52 H new ATOM 0 HG2 GLU A 24 0.600 -7.244 -7.987 1.00 34.34 H new ATOM 0 HG3 GLU A 24 -1.032 -7.871 -7.863 1.00 34.34 H new ATOM 395 N GLU A 25 -0.981 -9.526 -11.337 1.00 20.13 N ATOM 396 CA GLU A 25 -1.665 -10.540 -12.131 1.00 14.15 C ATOM 397 C GLU A 25 -0.673 -11.556 -12.688 1.00 22.34 C ATOM 398 O GLU A 25 -1.021 -12.381 -13.532 1.00 71.41 O ATOM 399 CB GLU A 25 -2.439 -9.885 -13.277 1.00 33.23 C ATOM 400 CG GLU A 25 -3.923 -10.212 -13.274 1.00 71.21 C ATOM 401 CD GLU A 25 -4.644 -9.661 -14.489 1.00 71.30 C ATOM 402 OE1 GLU A 25 -5.117 -8.507 -14.426 1.00 72.53 O ATOM 403 OE2 GLU A 25 -4.735 -10.385 -15.503 1.00 44.20 O ATOM 0 H GLU A 25 -1.210 -9.543 -10.343 1.00 20.13 H new ATOM 0 HA GLU A 25 -2.366 -11.063 -11.480 1.00 14.15 H new ATOM 0 HB2 GLU A 25 -2.314 -8.804 -13.218 1.00 33.23 H new ATOM 0 HB3 GLU A 25 -2.007 -10.204 -14.225 1.00 33.23 H new ATOM 0 HG2 GLU A 25 -4.053 -11.294 -13.239 1.00 71.21 H new ATOM 0 HG3 GLU A 25 -4.379 -9.807 -12.371 1.00 71.21 H new ATOM 410 N SER A 26 0.565 -11.489 -12.209 1.00 23.33 N ATOM 411 CA SER A 26 1.610 -12.400 -12.661 1.00 63.14 C ATOM 412 C SER A 26 2.963 -12.010 -12.073 1.00 71.41 C ATOM 413 O SER A 26 3.846 -12.851 -11.909 1.00 45.50 O ATOM 414 CB SER A 26 1.688 -12.402 -14.189 1.00 75.43 C ATOM 415 OG SER A 26 2.936 -12.902 -14.636 1.00 42.41 O ATOM 0 H SER A 26 0.869 -10.813 -11.508 1.00 23.33 H new ATOM 0 HA SER A 26 1.358 -13.402 -12.315 1.00 63.14 H new ATOM 0 HB2 SER A 26 0.882 -13.012 -14.596 1.00 75.43 H new ATOM 0 HB3 SER A 26 1.543 -11.389 -14.565 1.00 75.43 H new ATOM 0 HG SER A 26 2.806 -13.779 -15.053 1.00 42.41 H new ATOM 421 N GLY A 27 3.117 -10.728 -11.757 1.00 54.12 N ATOM 422 CA GLY A 27 4.363 -10.248 -11.191 1.00 5.32 C ATOM 423 C GLY A 27 5.458 -10.111 -12.231 1.00 21.55 C ATOM 424 O GLY A 27 6.524 -10.714 -12.104 1.00 21.23 O ATOM 0 H GLY A 27 2.400 -10.013 -11.883 1.00 54.12 H new ATOM 0 HA2 GLY A 27 4.194 -9.281 -10.716 1.00 5.32 H new ATOM 0 HA3 GLY A 27 4.692 -10.934 -10.410 1.00 5.32 H new ATOM 428 N LYS A 28 5.195 -9.318 -13.264 1.00 22.34 N ATOM 429 CA LYS A 28 6.165 -9.104 -14.331 1.00 23.22 C ATOM 430 C LYS A 28 6.451 -7.617 -14.516 1.00 71.44 C ATOM 431 O LYS A 28 5.717 -6.766 -14.012 1.00 64.34 O ATOM 432 CB LYS A 28 5.652 -9.703 -15.642 1.00 62.42 C ATOM 433 CG LYS A 28 5.024 -11.076 -15.479 1.00 32.52 C ATOM 434 CD LYS A 28 6.032 -12.094 -14.972 1.00 33.31 C ATOM 435 CE LYS A 28 5.663 -13.506 -15.403 1.00 2.24 C ATOM 436 NZ LYS A 28 5.442 -14.402 -14.234 1.00 60.22 N ATOM 0 H LYS A 28 4.317 -8.813 -13.385 1.00 22.34 H new ATOM 0 HA LYS A 28 7.093 -9.602 -14.050 1.00 23.22 H new ATOM 0 HB2 LYS A 28 4.917 -9.026 -16.078 1.00 62.42 H new ATOM 0 HB3 LYS A 28 6.479 -9.773 -16.348 1.00 62.42 H new ATOM 0 HG2 LYS A 28 4.187 -11.014 -14.783 1.00 32.52 H new ATOM 0 HG3 LYS A 28 4.620 -11.408 -16.435 1.00 32.52 H new ATOM 0 HD2 LYS A 28 7.024 -11.845 -15.349 1.00 33.31 H new ATOM 0 HD3 LYS A 28 6.083 -12.046 -13.884 1.00 33.31 H new ATOM 0 HE2 LYS A 28 4.760 -13.475 -16.013 1.00 2.24 H new ATOM 0 HE3 LYS A 28 6.457 -13.914 -16.029 1.00 2.24 H new ATOM 0 HZ1 LYS A 28 5.546 -15.393 -14.532 1.00 60.22 H new ATOM 0 HZ2 LYS A 28 6.141 -14.187 -13.495 1.00 60.22 H new ATOM 0 HZ3 LYS A 28 4.484 -14.252 -13.858 1.00 60.22 H new ATOM 450 N CYS A 29 7.520 -7.311 -15.244 1.00 20.14 N ATOM 451 CA CYS A 29 7.902 -5.927 -15.497 1.00 63.30 C ATOM 452 C CYS A 29 8.067 -5.674 -16.993 1.00 15.42 C ATOM 453 O CYS A 29 8.525 -6.543 -17.733 1.00 23.13 O ATOM 454 CB CYS A 29 9.204 -5.594 -14.766 1.00 43.20 C ATOM 455 SG CYS A 29 9.678 -3.837 -14.856 1.00 25.22 S ATOM 0 H CYS A 29 8.137 -8.003 -15.669 1.00 20.14 H new ATOM 0 HA CYS A 29 7.107 -5.282 -15.122 1.00 63.30 H new ATOM 0 HB2 CYS A 29 9.103 -5.879 -13.719 1.00 43.20 H new ATOM 0 HB3 CYS A 29 10.008 -6.198 -15.185 1.00 43.20 H new ATOM 460 N GLU A 30 7.689 -4.476 -17.429 1.00 74.14 N ATOM 461 CA GLU A 30 7.794 -4.109 -18.837 1.00 13.34 C ATOM 462 C GLU A 30 8.273 -2.668 -18.988 1.00 52.23 C ATOM 463 O GLU A 30 8.600 -2.003 -18.005 1.00 2.22 O ATOM 464 CB GLU A 30 6.444 -4.285 -19.535 1.00 13.01 C ATOM 465 CG GLU A 30 6.173 -5.711 -19.985 1.00 51.30 C ATOM 466 CD GLU A 30 6.777 -6.019 -21.341 1.00 62.11 C ATOM 467 OE1 GLU A 30 6.734 -5.138 -22.225 1.00 0.02 O ATOM 468 OE2 GLU A 30 7.294 -7.142 -21.518 1.00 72.31 O ATOM 0 H GLU A 30 7.308 -3.744 -16.829 1.00 74.14 H new ATOM 0 HA GLU A 30 8.525 -4.768 -19.305 1.00 13.34 H new ATOM 0 HB2 GLU A 30 5.650 -3.970 -18.858 1.00 13.01 H new ATOM 0 HB3 GLU A 30 6.404 -3.625 -20.402 1.00 13.01 H new ATOM 0 HG2 GLU A 30 6.576 -6.404 -19.246 1.00 51.30 H new ATOM 0 HG3 GLU A 30 5.096 -5.877 -20.025 1.00 51.30 H new ATOM 475 N THR A 31 8.312 -2.191 -20.229 1.00 1.23 N ATOM 476 CA THR A 31 8.752 -0.831 -20.511 1.00 5.52 C ATOM 477 C THR A 31 7.612 0.011 -21.072 1.00 42.21 C ATOM 478 O THR A 31 6.792 -0.476 -21.850 1.00 71.31 O ATOM 479 CB THR A 31 9.926 -0.815 -21.509 1.00 32.54 C ATOM 480 OG1 THR A 31 9.453 -1.120 -22.825 1.00 61.25 O ATOM 481 CG2 THR A 31 10.994 -1.820 -21.103 1.00 1.41 C ATOM 0 H THR A 31 8.044 -2.727 -21.054 1.00 1.23 H new ATOM 0 HA THR A 31 9.084 -0.404 -19.564 1.00 5.52 H new ATOM 0 HB THR A 31 10.366 0.182 -21.503 1.00 32.54 H new ATOM 0 HG1 THR A 31 10.204 -1.106 -23.454 1.00 61.25 H new ATOM 0 HG21 THR A 31 11.813 -1.791 -21.822 1.00 1.41 H new ATOM 0 HG22 THR A 31 11.372 -1.569 -20.112 1.00 1.41 H new ATOM 0 HG23 THR A 31 10.563 -2.821 -21.084 1.00 1.41 H new ATOM 489 N PHE A 32 7.566 1.278 -20.673 1.00 43.13 N ATOM 490 CA PHE A 32 6.525 2.188 -21.137 1.00 5.22 C ATOM 491 C PHE A 32 7.121 3.532 -21.547 1.00 61.33 C ATOM 492 O PHE A 32 8.246 3.864 -21.173 1.00 0.23 O ATOM 493 CB PHE A 32 5.476 2.396 -20.043 1.00 73.31 C ATOM 494 CG PHE A 32 4.260 3.143 -20.513 1.00 22.41 C ATOM 495 CD1 PHE A 32 3.285 2.504 -21.261 1.00 35.30 C ATOM 496 CD2 PHE A 32 4.093 4.483 -20.206 1.00 10.31 C ATOM 497 CE1 PHE A 32 2.166 3.189 -21.695 1.00 75.11 C ATOM 498 CE2 PHE A 32 2.976 5.174 -20.637 1.00 32.31 C ATOM 499 CZ PHE A 32 2.010 4.525 -21.382 1.00 3.23 C ATOM 0 H PHE A 32 8.237 1.698 -20.030 1.00 43.13 H new ATOM 0 HA PHE A 32 6.048 1.740 -22.009 1.00 5.22 H new ATOM 0 HB2 PHE A 32 5.169 1.424 -19.656 1.00 73.31 H new ATOM 0 HB3 PHE A 32 5.929 2.940 -19.215 1.00 73.31 H new ATOM 0 HD1 PHE A 32 3.401 1.459 -21.508 1.00 35.30 H new ATOM 0 HD2 PHE A 32 4.845 4.994 -19.623 1.00 10.31 H new ATOM 0 HE1 PHE A 32 1.414 2.680 -22.279 1.00 75.11 H new ATOM 0 HE2 PHE A 32 2.859 6.219 -20.392 1.00 32.31 H new ATOM 0 HZ PHE A 32 1.135 5.061 -21.719 1.00 3.23 H new ATOM 509 N ILE A 33 6.359 4.299 -22.319 1.00 71.23 N ATOM 510 CA ILE A 33 6.811 5.606 -22.780 1.00 75.24 C ATOM 511 C ILE A 33 6.371 6.708 -21.823 1.00 41.41 C ATOM 512 O ILE A 33 5.179 6.891 -21.575 1.00 30.32 O ATOM 513 CB ILE A 33 6.275 5.921 -24.190 1.00 3.54 C ATOM 514 CG1 ILE A 33 6.527 4.741 -25.130 1.00 54.45 C ATOM 515 CG2 ILE A 33 6.925 7.186 -24.732 1.00 33.12 C ATOM 516 CD1 ILE A 33 5.363 3.779 -25.217 1.00 32.24 C ATOM 0 H ILE A 33 5.426 4.038 -22.638 1.00 71.23 H new ATOM 0 HA ILE A 33 7.900 5.571 -22.813 1.00 75.24 H new ATOM 0 HB ILE A 33 5.200 6.087 -24.126 1.00 3.54 H new ATOM 0 HG12 ILE A 33 6.748 5.122 -26.127 1.00 54.45 H new ATOM 0 HG13 ILE A 33 7.411 4.200 -24.792 1.00 54.45 H new ATOM 0 HG21 ILE A 33 6.537 7.396 -25.729 1.00 33.12 H new ATOM 0 HG22 ILE A 33 6.700 8.023 -24.071 1.00 33.12 H new ATOM 0 HG23 ILE A 33 8.005 7.046 -24.785 1.00 33.12 H new ATOM 0 HD11 ILE A 33 5.612 2.968 -25.901 1.00 32.24 H new ATOM 0 HD12 ILE A 33 5.155 3.369 -24.229 1.00 32.24 H new ATOM 0 HD13 ILE A 33 4.482 4.306 -25.584 1.00 32.24 H new ATOM 528 N TYR A 34 7.341 7.442 -21.290 1.00 3.34 N ATOM 529 CA TYR A 34 7.055 8.527 -20.359 1.00 0.42 C ATOM 530 C TYR A 34 7.872 9.769 -20.702 1.00 53.52 C ATOM 531 O TYR A 34 9.051 9.677 -21.041 1.00 52.11 O ATOM 532 CB TYR A 34 7.353 8.088 -18.924 1.00 55.50 C ATOM 533 CG TYR A 34 7.384 9.232 -17.935 1.00 71.12 C ATOM 534 CD1 TYR A 34 6.343 10.150 -17.872 1.00 50.21 C ATOM 535 CD2 TYR A 34 8.454 9.395 -17.065 1.00 25.42 C ATOM 536 CE1 TYR A 34 6.367 11.197 -16.971 1.00 25.12 C ATOM 537 CE2 TYR A 34 8.487 10.437 -16.159 1.00 53.33 C ATOM 538 CZ TYR A 34 7.441 11.336 -16.116 1.00 62.12 C ATOM 539 OH TYR A 34 7.470 12.377 -15.217 1.00 23.24 O ATOM 0 H TYR A 34 8.332 7.305 -21.487 1.00 3.34 H new ATOM 0 HA TYR A 34 5.997 8.775 -20.444 1.00 0.42 H new ATOM 0 HB2 TYR A 34 6.598 7.367 -18.609 1.00 55.50 H new ATOM 0 HB3 TYR A 34 8.314 7.574 -18.902 1.00 55.50 H new ATOM 0 HD1 TYR A 34 5.500 10.043 -18.539 1.00 50.21 H new ATOM 0 HD2 TYR A 34 9.275 8.694 -17.097 1.00 25.42 H new ATOM 0 HE1 TYR A 34 5.550 11.902 -16.936 1.00 25.12 H new ATOM 0 HE2 TYR A 34 9.326 10.547 -15.488 1.00 53.33 H new ATOM 0 HH TYR A 34 7.213 13.207 -15.670 1.00 23.24 H new ATOM 549 N GLY A 35 7.234 10.933 -20.611 1.00 64.11 N ATOM 550 CA GLY A 35 7.916 12.178 -20.914 1.00 72.23 C ATOM 551 C GLY A 35 7.049 13.393 -20.649 1.00 21.31 C ATOM 552 O GLY A 35 6.126 13.684 -21.409 1.00 25.21 O ATOM 0 H GLY A 35 6.258 11.035 -20.333 1.00 64.11 H new ATOM 0 HA2 GLY A 35 8.824 12.246 -20.315 1.00 72.23 H new ATOM 0 HA3 GLY A 35 8.223 12.175 -21.960 1.00 72.23 H new ATOM 556 N GLY A 36 7.345 14.104 -19.565 1.00 61.20 N ATOM 557 CA GLY A 36 6.575 15.285 -19.219 1.00 65.45 C ATOM 558 C GLY A 36 5.913 15.168 -17.861 1.00 74.43 C ATOM 559 O GLY A 36 6.589 15.129 -16.833 1.00 41.34 O ATOM 0 H GLY A 36 8.104 13.883 -18.920 1.00 61.20 H new ATOM 0 HA2 GLY A 36 7.229 16.157 -19.227 1.00 65.45 H new ATOM 0 HA3 GLY A 36 5.812 15.453 -19.979 1.00 65.45 H new ATOM 563 N VAL A 37 4.584 15.112 -17.855 1.00 45.34 N ATOM 564 CA VAL A 37 3.830 15.000 -16.613 1.00 75.22 C ATOM 565 C VAL A 37 3.796 13.558 -16.119 1.00 22.00 C ATOM 566 O VAL A 37 3.393 12.651 -16.845 1.00 73.24 O ATOM 567 CB VAL A 37 2.385 15.505 -16.787 1.00 32.13 C ATOM 568 CG1 VAL A 37 1.724 15.709 -15.432 1.00 1.41 C ATOM 569 CG2 VAL A 37 2.365 16.791 -17.599 1.00 15.24 C ATOM 0 H VAL A 37 4.008 15.142 -18.697 1.00 45.34 H new ATOM 0 HA VAL A 37 4.339 15.622 -15.876 1.00 75.22 H new ATOM 0 HB VAL A 37 1.817 14.750 -17.331 1.00 32.13 H new ATOM 0 HG11 VAL A 37 0.704 16.066 -15.575 1.00 1.41 H new ATOM 0 HG12 VAL A 37 1.705 14.763 -14.890 1.00 1.41 H new ATOM 0 HG13 VAL A 37 2.289 16.444 -14.859 1.00 1.41 H new ATOM 0 HG21 VAL A 37 1.337 17.134 -17.712 1.00 15.24 H new ATOM 0 HG22 VAL A 37 2.948 17.555 -17.085 1.00 15.24 H new ATOM 0 HG23 VAL A 37 2.797 16.607 -18.583 1.00 15.24 H new ATOM 579 N GLY A 38 4.223 13.354 -14.876 1.00 65.24 N ATOM 580 CA GLY A 38 4.234 12.020 -14.305 1.00 61.35 C ATOM 581 C GLY A 38 2.838 11.469 -14.092 1.00 0.32 C ATOM 582 O GLY A 38 1.967 12.156 -13.561 1.00 12.55 O ATOM 0 H GLY A 38 4.561 14.089 -14.255 1.00 65.24 H new ATOM 0 HA2 GLY A 38 4.789 11.351 -14.963 1.00 61.35 H new ATOM 0 HA3 GLY A 38 4.763 12.040 -13.352 1.00 61.35 H new ATOM 586 N GLY A 39 2.624 10.225 -14.509 1.00 33.02 N ATOM 587 CA GLY A 39 1.321 9.605 -14.353 1.00 61.50 C ATOM 588 C GLY A 39 1.384 8.316 -13.557 1.00 11.34 C ATOM 589 O GLY A 39 2.131 7.402 -13.901 1.00 23.11 O ATOM 0 H GLY A 39 3.329 9.636 -14.952 1.00 33.02 H new ATOM 0 HA2 GLY A 39 0.647 10.303 -13.856 1.00 61.50 H new ATOM 0 HA3 GLY A 39 0.899 9.401 -15.337 1.00 61.50 H new ATOM 593 N ASN A 40 0.598 8.245 -12.487 1.00 70.32 N ATOM 594 CA ASN A 40 0.569 7.059 -11.638 1.00 3.42 C ATOM 595 C ASN A 40 1.979 6.663 -11.209 1.00 52.20 C ATOM 596 O ASN A 40 2.934 7.413 -11.412 1.00 21.43 O ATOM 597 CB ASN A 40 -0.098 5.896 -12.373 1.00 73.42 C ATOM 598 CG ASN A 40 -1.113 6.365 -13.398 1.00 22.10 C ATOM 599 OD1 ASN A 40 -1.899 7.275 -13.137 1.00 54.33 O ATOM 600 ND2 ASN A 40 -1.099 5.743 -14.571 1.00 52.34 N ATOM 0 H ASN A 40 -0.027 8.994 -12.188 1.00 70.32 H new ATOM 0 HA ASN A 40 -0.011 7.296 -10.746 1.00 3.42 H new ATOM 0 HB2 ASN A 40 0.666 5.298 -12.870 1.00 73.42 H new ATOM 0 HB3 ASN A 40 -0.590 5.247 -11.649 1.00 73.42 H new ATOM 0 HD21 ASN A 40 -1.758 6.015 -15.300 1.00 52.34 H new ATOM 0 HD22 ASN A 40 -0.429 4.993 -14.743 1.00 52.34 H new ATOM 607 N SER A 41 2.100 5.480 -10.616 1.00 24.02 N ATOM 608 CA SER A 41 3.392 4.985 -10.155 1.00 63.13 C ATOM 609 C SER A 41 3.904 3.873 -11.066 1.00 60.01 C ATOM 610 O SER A 41 4.753 3.075 -10.672 1.00 71.52 O ATOM 611 CB SER A 41 3.283 4.473 -8.718 1.00 21.51 C ATOM 612 OG SER A 41 4.528 4.567 -8.047 1.00 14.02 O ATOM 0 H SER A 41 1.319 4.846 -10.443 1.00 24.02 H new ATOM 0 HA SER A 41 4.102 5.812 -10.185 1.00 63.13 H new ATOM 0 HB2 SER A 41 2.531 5.050 -8.179 1.00 21.51 H new ATOM 0 HB3 SER A 41 2.946 3.436 -8.723 1.00 21.51 H new ATOM 0 HG SER A 41 5.217 4.107 -8.570 1.00 14.02 H new ATOM 618 N ASN A 42 3.380 3.828 -12.287 1.00 2.52 N ATOM 619 CA ASN A 42 3.783 2.815 -13.255 1.00 33.42 C ATOM 620 C ASN A 42 4.936 3.315 -14.119 1.00 24.24 C ATOM 621 O ASN A 42 4.982 3.057 -15.321 1.00 11.53 O ATOM 622 CB ASN A 42 2.597 2.427 -14.142 1.00 5.35 C ATOM 623 CG ASN A 42 2.444 0.925 -14.278 1.00 21.31 C ATOM 624 OD1 ASN A 42 2.825 0.167 -13.385 1.00 53.22 O ATOM 625 ND2 ASN A 42 1.884 0.487 -15.400 1.00 24.34 N ATOM 0 H ASN A 42 2.675 4.481 -12.629 1.00 2.52 H new ATOM 0 HA ASN A 42 4.120 1.937 -12.705 1.00 33.42 H new ATOM 0 HB2 ASN A 42 1.682 2.846 -13.724 1.00 5.35 H new ATOM 0 HB3 ASN A 42 2.727 2.867 -15.131 1.00 5.35 H new ATOM 0 HD21 ASN A 42 1.755 -0.514 -15.549 1.00 24.34 H new ATOM 0 HD22 ASN A 42 1.583 1.151 -16.113 1.00 24.34 H new ATOM 632 N ASN A 43 5.867 4.031 -13.496 1.00 63.32 N ATOM 633 CA ASN A 43 7.022 4.567 -14.208 1.00 13.32 C ATOM 634 C ASN A 43 8.249 4.605 -13.303 1.00 3.24 C ATOM 635 O ASN A 43 8.170 5.025 -12.148 1.00 11.10 O ATOM 636 CB ASN A 43 6.717 5.972 -14.731 1.00 54.22 C ATOM 637 CG ASN A 43 6.371 5.977 -16.208 1.00 22.31 C ATOM 638 OD1 ASN A 43 7.246 5.831 -17.062 1.00 31.02 O ATOM 639 ND2 ASN A 43 5.090 6.145 -16.515 1.00 62.31 N ATOM 0 H ASN A 43 5.844 4.253 -12.501 1.00 63.32 H new ATOM 0 HA ASN A 43 7.235 3.910 -15.051 1.00 13.32 H new ATOM 0 HB2 ASN A 43 5.887 6.395 -14.165 1.00 54.22 H new ATOM 0 HB3 ASN A 43 7.580 6.615 -14.561 1.00 54.22 H new ATOM 0 HD21 ASN A 43 4.797 6.157 -17.492 1.00 62.31 H new ATOM 0 HD22 ASN A 43 4.399 6.262 -15.774 1.00 62.31 H new ATOM 646 N PHE A 44 9.384 4.164 -13.835 1.00 42.22 N ATOM 647 CA PHE A 44 10.629 4.147 -13.076 1.00 1.21 C ATOM 648 C PHE A 44 11.833 4.300 -14.001 1.00 73.53 C ATOM 649 O PHE A 44 11.972 3.569 -14.984 1.00 15.34 O ATOM 650 CB PHE A 44 10.747 2.847 -12.278 1.00 14.14 C ATOM 651 CG PHE A 44 10.479 3.019 -10.810 1.00 35.32 C ATOM 652 CD1 PHE A 44 9.181 3.011 -10.323 1.00 42.54 C ATOM 653 CD2 PHE A 44 11.524 3.188 -9.916 1.00 60.33 C ATOM 654 CE1 PHE A 44 8.931 3.169 -8.973 1.00 70.31 C ATOM 655 CE2 PHE A 44 11.280 3.345 -8.565 1.00 60.11 C ATOM 656 CZ PHE A 44 9.982 3.337 -8.093 1.00 71.30 C ATOM 0 H PHE A 44 9.467 3.813 -14.789 1.00 42.22 H new ATOM 0 HA PHE A 44 10.615 4.990 -12.385 1.00 1.21 H new ATOM 0 HB2 PHE A 44 10.048 2.116 -12.684 1.00 14.14 H new ATOM 0 HB3 PHE A 44 11.749 2.438 -12.411 1.00 14.14 H new ATOM 0 HD1 PHE A 44 8.355 2.880 -11.007 1.00 42.54 H new ATOM 0 HD2 PHE A 44 12.541 3.197 -10.279 1.00 60.33 H new ATOM 0 HE1 PHE A 44 7.915 3.161 -8.607 1.00 70.31 H new ATOM 0 HE2 PHE A 44 12.104 3.474 -7.879 1.00 60.11 H new ATOM 0 HZ PHE A 44 9.789 3.462 -7.038 1.00 71.30 H new ATOM 666 N LEU A 45 12.700 5.253 -13.681 1.00 42.33 N ATOM 667 CA LEU A 45 13.893 5.503 -14.483 1.00 52.34 C ATOM 668 C LEU A 45 14.948 4.429 -14.240 1.00 31.01 C ATOM 669 O LEU A 45 16.049 4.488 -14.789 1.00 74.21 O ATOM 670 CB LEU A 45 14.469 6.883 -14.160 1.00 21.21 C ATOM 671 CG LEU A 45 13.484 8.051 -14.213 1.00 11.11 C ATOM 672 CD1 LEU A 45 12.882 8.305 -12.839 1.00 64.24 C ATOM 673 CD2 LEU A 45 14.170 9.304 -14.736 1.00 43.24 C ATOM 0 H LEU A 45 12.600 5.866 -12.872 1.00 42.33 H new ATOM 0 HA LEU A 45 13.607 5.473 -15.534 1.00 52.34 H new ATOM 0 HB2 LEU A 45 14.906 6.848 -13.162 1.00 21.21 H new ATOM 0 HB3 LEU A 45 15.282 7.087 -14.857 1.00 21.21 H new ATOM 0 HG LEU A 45 12.677 7.790 -14.898 1.00 11.11 H new ATOM 0 HD11 LEU A 45 12.184 9.140 -12.896 1.00 64.24 H new ATOM 0 HD12 LEU A 45 12.354 7.413 -12.502 1.00 64.24 H new ATOM 0 HD13 LEU A 45 13.677 8.545 -12.132 1.00 64.24 H new ATOM 0 HD21 LEU A 45 13.454 10.125 -14.767 1.00 43.24 H new ATOM 0 HD22 LEU A 45 14.997 9.568 -14.077 1.00 43.24 H new ATOM 0 HD23 LEU A 45 14.552 9.118 -15.740 1.00 43.24 H new ATOM 685 N THR A 46 14.604 3.446 -13.414 1.00 22.42 N ATOM 686 CA THR A 46 15.521 2.357 -13.098 1.00 55.22 C ATOM 687 C THR A 46 14.943 1.012 -13.523 1.00 65.24 C ATOM 688 O THR A 46 13.761 0.907 -13.849 1.00 71.43 O ATOM 689 CB THR A 46 15.842 2.312 -11.592 1.00 50.24 C ATOM 690 OG1 THR A 46 14.909 3.121 -10.868 1.00 12.41 O ATOM 691 CG2 THR A 46 17.258 2.801 -11.327 1.00 31.35 C ATOM 0 H THR A 46 13.697 3.381 -12.952 1.00 22.42 H new ATOM 0 HA THR A 46 16.440 2.546 -13.652 1.00 55.22 H new ATOM 0 HB THR A 46 15.762 1.278 -11.256 1.00 50.24 H new ATOM 0 HG1 THR A 46 15.341 3.480 -10.065 1.00 12.41 H new ATOM 0 HG21 THR A 46 17.463 2.761 -10.257 1.00 31.35 H new ATOM 0 HG22 THR A 46 17.968 2.165 -11.857 1.00 31.35 H new ATOM 0 HG23 THR A 46 17.360 3.828 -11.677 1.00 31.35 H new ATOM 699 N LYS A 47 15.785 -0.016 -13.518 1.00 23.23 N ATOM 700 CA LYS A 47 15.359 -1.357 -13.901 1.00 1.11 C ATOM 701 C LYS A 47 14.995 -2.184 -12.672 1.00 61.11 C ATOM 702 O LYS A 47 13.834 -2.541 -12.475 1.00 40.23 O ATOM 703 CB LYS A 47 16.465 -2.059 -14.692 1.00 71.12 C ATOM 704 CG LYS A 47 15.943 -3.043 -15.724 1.00 72.45 C ATOM 705 CD LYS A 47 15.977 -4.470 -15.202 1.00 15.21 C ATOM 706 CE LYS A 47 17.223 -5.206 -15.670 1.00 11.53 C ATOM 707 NZ LYS A 47 16.950 -6.056 -16.861 1.00 63.41 N ATOM 0 H LYS A 47 16.767 0.054 -13.253 1.00 23.23 H new ATOM 0 HA LYS A 47 14.474 -1.264 -14.530 1.00 1.11 H new ATOM 0 HB2 LYS A 47 17.074 -1.307 -15.194 1.00 71.12 H new ATOM 0 HB3 LYS A 47 17.118 -2.586 -13.997 1.00 71.12 H new ATOM 0 HG2 LYS A 47 14.921 -2.778 -15.996 1.00 72.45 H new ATOM 0 HG3 LYS A 47 16.543 -2.972 -16.631 1.00 72.45 H new ATOM 0 HD2 LYS A 47 15.947 -4.461 -14.112 1.00 15.21 H new ATOM 0 HD3 LYS A 47 15.089 -5.004 -15.541 1.00 15.21 H new ATOM 0 HE2 LYS A 47 18.003 -4.483 -15.911 1.00 11.53 H new ATOM 0 HE3 LYS A 47 17.604 -5.828 -14.860 1.00 11.53 H new ATOM 0 HZ1 LYS A 47 17.824 -6.541 -17.149 1.00 63.41 H new ATOM 0 HZ2 LYS A 47 16.224 -6.762 -16.624 1.00 63.41 H new ATOM 0 HZ3 LYS A 47 16.611 -5.460 -17.643 1.00 63.41 H new ATOM 721 N GLU A 48 15.995 -2.484 -11.849 1.00 13.24 N ATOM 722 CA GLU A 48 15.778 -3.268 -10.639 1.00 32.52 C ATOM 723 C GLU A 48 14.689 -2.642 -9.772 1.00 22.10 C ATOM 724 O GLU A 48 13.831 -3.341 -9.234 1.00 35.23 O ATOM 725 CB GLU A 48 17.077 -3.385 -9.840 1.00 4.33 C ATOM 726 CG GLU A 48 17.684 -4.778 -9.864 1.00 2.44 C ATOM 727 CD GLU A 48 18.526 -5.068 -8.636 1.00 60.44 C ATOM 728 OE1 GLU A 48 19.608 -4.460 -8.502 1.00 44.35 O ATOM 729 OE2 GLU A 48 18.103 -5.904 -7.811 1.00 22.04 O ATOM 0 H GLU A 48 16.962 -2.196 -11.998 1.00 13.24 H new ATOM 0 HA GLU A 48 15.452 -4.265 -10.937 1.00 32.52 H new ATOM 0 HB2 GLU A 48 17.803 -2.675 -10.237 1.00 4.33 H new ATOM 0 HB3 GLU A 48 16.884 -3.100 -8.806 1.00 4.33 H new ATOM 0 HG2 GLU A 48 16.886 -5.517 -9.936 1.00 2.44 H new ATOM 0 HG3 GLU A 48 18.300 -4.887 -10.757 1.00 2.44 H new ATOM 736 N ASP A 49 14.732 -1.321 -9.642 1.00 5.15 N ATOM 737 CA ASP A 49 13.750 -0.599 -8.841 1.00 4.01 C ATOM 738 C ASP A 49 12.331 -1.012 -9.219 1.00 24.41 C ATOM 739 O ASP A 49 11.423 -0.987 -8.387 1.00 45.35 O ATOM 740 CB ASP A 49 13.921 0.910 -9.024 1.00 61.21 C ATOM 741 CG ASP A 49 15.047 1.472 -8.178 1.00 54.01 C ATOM 742 OD1 ASP A 49 16.187 0.981 -8.307 1.00 44.44 O ATOM 743 OD2 ASP A 49 14.786 2.402 -7.386 1.00 43.11 O ATOM 0 H ASP A 49 15.436 -0.728 -10.081 1.00 5.15 H new ATOM 0 HA ASP A 49 13.916 -0.851 -7.794 1.00 4.01 H new ATOM 0 HB2 ASP A 49 14.117 1.126 -10.074 1.00 61.21 H new ATOM 0 HB3 ASP A 49 12.989 1.412 -8.764 1.00 61.21 H new ATOM 748 N CYS A 50 12.147 -1.393 -10.479 1.00 2.52 N ATOM 749 CA CYS A 50 10.839 -1.810 -10.969 1.00 21.14 C ATOM 750 C CYS A 50 10.176 -2.778 -9.993 1.00 24.14 C ATOM 751 O CYS A 50 9.047 -2.559 -9.554 1.00 11.20 O ATOM 752 CB CYS A 50 10.972 -2.467 -12.344 1.00 41.30 C ATOM 753 SG CYS A 50 9.410 -3.130 -13.005 1.00 72.34 S ATOM 0 H CYS A 50 12.888 -1.421 -11.179 1.00 2.52 H new ATOM 0 HA CYS A 50 10.212 -0.923 -11.057 1.00 21.14 H new ATOM 0 HB2 CYS A 50 11.370 -1.736 -13.047 1.00 41.30 H new ATOM 0 HB3 CYS A 50 11.699 -3.276 -12.279 1.00 41.30 H new ATOM 758 N CYS A 51 10.887 -3.849 -9.656 1.00 70.54 N ATOM 759 CA CYS A 51 10.370 -4.852 -8.733 1.00 14.10 C ATOM 760 C CYS A 51 10.078 -4.235 -7.368 1.00 23.11 C ATOM 761 O CYS A 51 9.105 -4.597 -6.707 1.00 14.40 O ATOM 762 CB CYS A 51 11.368 -6.001 -8.583 1.00 23.11 C ATOM 763 SG CYS A 51 10.982 -7.149 -7.223 1.00 35.53 S ATOM 0 H CYS A 51 11.824 -4.044 -10.009 1.00 70.54 H new ATOM 0 HA CYS A 51 9.438 -5.241 -9.143 1.00 14.10 H new ATOM 0 HB2 CYS A 51 11.404 -6.561 -9.517 1.00 23.11 H new ATOM 0 HB3 CYS A 51 12.363 -5.585 -8.422 1.00 23.11 H new ATOM 768 N ARG A 52 10.929 -3.302 -6.953 1.00 30.34 N ATOM 769 CA ARG A 52 10.764 -2.636 -5.667 1.00 11.34 C ATOM 770 C ARG A 52 9.313 -2.215 -5.455 1.00 14.42 C ATOM 771 O ARG A 52 8.789 -2.295 -4.344 1.00 62.42 O ATOM 772 CB ARG A 52 11.679 -1.413 -5.581 1.00 13.32 C ATOM 773 CG ARG A 52 12.389 -1.276 -4.244 1.00 63.12 C ATOM 774 CD ARG A 52 11.403 -1.265 -3.087 1.00 75.42 C ATOM 775 NE ARG A 52 12.049 -0.940 -1.819 1.00 5.20 N ATOM 776 CZ ARG A 52 12.407 0.291 -1.471 1.00 40.32 C ATOM 777 NH1 ARG A 52 12.181 1.308 -2.292 1.00 62.31 N ATOM 778 NH2 ARG A 52 12.991 0.508 -0.300 1.00 23.24 N ATOM 0 H ARG A 52 11.739 -2.991 -7.489 1.00 30.34 H new ATOM 0 HA ARG A 52 11.038 -3.342 -4.883 1.00 11.34 H new ATOM 0 HB2 ARG A 52 12.424 -1.471 -6.374 1.00 13.32 H new ATOM 0 HB3 ARG A 52 11.089 -0.515 -5.763 1.00 13.32 H new ATOM 0 HG2 ARG A 52 13.091 -2.101 -4.117 1.00 63.12 H new ATOM 0 HG3 ARG A 52 12.973 -0.356 -4.234 1.00 63.12 H new ATOM 0 HD2 ARG A 52 10.616 -0.539 -3.289 1.00 75.42 H new ATOM 0 HD3 ARG A 52 10.924 -2.241 -3.010 1.00 75.42 H new ATOM 0 HE ARG A 52 12.236 -1.700 -1.164 1.00 5.20 H new ATOM 0 HH11 ARG A 52 11.731 1.146 -3.193 1.00 62.31 H new ATOM 0 HH12 ARG A 52 12.457 2.252 -2.022 1.00 62.31 H new ATOM 0 HH21 ARG A 52 13.166 -0.271 0.335 1.00 23.24 H new ATOM 0 HH22 ARG A 52 13.265 1.454 -0.034 1.00 23.24 H new ATOM 792 N GLU A 53 8.670 -1.765 -6.528 1.00 14.10 N ATOM 793 CA GLU A 53 7.280 -1.330 -6.458 1.00 54.03 C ATOM 794 C GLU A 53 6.404 -2.407 -5.824 1.00 12.40 C ATOM 795 O GLU A 53 5.598 -2.125 -4.936 1.00 44.41 O ATOM 796 CB GLU A 53 6.758 -0.990 -7.856 1.00 35.41 C ATOM 797 CG GLU A 53 6.458 0.486 -8.052 1.00 11.34 C ATOM 798 CD GLU A 53 5.984 0.804 -9.457 1.00 3.34 C ATOM 799 OE1 GLU A 53 4.860 0.392 -9.812 1.00 45.30 O ATOM 800 OE2 GLU A 53 6.738 1.466 -10.201 1.00 24.05 O ATOM 0 H GLU A 53 9.089 -1.692 -7.455 1.00 14.10 H new ATOM 0 HA GLU A 53 7.236 -0.437 -5.834 1.00 54.03 H new ATOM 0 HB2 GLU A 53 7.495 -1.304 -8.596 1.00 35.41 H new ATOM 0 HB3 GLU A 53 5.851 -1.565 -8.046 1.00 35.41 H new ATOM 0 HG2 GLU A 53 5.696 0.796 -7.337 1.00 11.34 H new ATOM 0 HG3 GLU A 53 7.354 1.067 -7.835 1.00 11.34 H new ATOM 807 N CYS A 54 6.567 -3.642 -6.286 1.00 54.34 N ATOM 808 CA CYS A 54 5.791 -4.762 -5.767 1.00 5.32 C ATOM 809 C CYS A 54 6.604 -5.561 -4.752 1.00 14.35 C ATOM 810 O CYS A 54 6.085 -6.468 -4.103 1.00 32.54 O ATOM 811 CB CYS A 54 5.345 -5.674 -6.911 1.00 32.33 C ATOM 812 SG CYS A 54 3.656 -6.330 -6.723 1.00 33.05 S ATOM 0 H CYS A 54 7.230 -3.893 -7.019 1.00 54.34 H new ATOM 0 HA CYS A 54 4.909 -4.361 -5.267 1.00 5.32 H new ATOM 0 HB2 CYS A 54 5.406 -5.120 -7.848 1.00 32.33 H new ATOM 0 HB3 CYS A 54 6.041 -6.509 -6.988 1.00 32.33 H new ATOM 817 N ALA A 55 7.880 -5.216 -4.620 1.00 43.41 N ATOM 818 CA ALA A 55 8.764 -5.898 -3.683 1.00 34.30 C ATOM 819 C ALA A 55 8.299 -5.698 -2.245 1.00 14.44 C ATOM 820 O ALA A 55 8.726 -6.414 -1.340 1.00 14.13 O ATOM 821 CB ALA A 55 10.193 -5.406 -3.851 1.00 44.20 C ATOM 0 H ALA A 55 8.325 -4.467 -5.151 1.00 43.41 H new ATOM 0 HA ALA A 55 8.731 -6.965 -3.903 1.00 34.30 H new ATOM 0 HB1 ALA A 55 10.842 -5.924 -3.145 1.00 44.20 H new ATOM 0 HB2 ALA A 55 10.530 -5.607 -4.868 1.00 44.20 H new ATOM 0 HB3 ALA A 55 10.233 -4.333 -3.661 1.00 44.20 H new ATOM 827 N GLN A 56 7.422 -4.719 -2.042 1.00 4.11 N ATOM 828 CA GLN A 56 6.901 -4.424 -0.712 1.00 63.04 C ATOM 829 C GLN A 56 5.670 -5.272 -0.410 1.00 51.51 C ATOM 830 O GLN A 56 5.121 -5.216 0.689 1.00 33.44 O ATOM 831 CB GLN A 56 6.554 -2.939 -0.596 1.00 1.15 C ATOM 832 CG GLN A 56 7.606 -2.019 -1.194 1.00 25.25 C ATOM 833 CD GLN A 56 9.003 -2.322 -0.687 1.00 34.53 C ATOM 834 OE1 GLN A 56 9.695 -3.189 -1.222 1.00 2.33 O ATOM 835 NE2 GLN A 56 9.424 -1.609 0.351 1.00 41.22 N ATOM 0 H GLN A 56 7.058 -4.117 -2.781 1.00 4.11 H new ATOM 0 HA GLN A 56 7.674 -4.667 0.017 1.00 63.04 H new ATOM 0 HB2 GLN A 56 5.601 -2.758 -1.092 1.00 1.15 H new ATOM 0 HB3 GLN A 56 6.419 -2.687 0.456 1.00 1.15 H new ATOM 0 HG2 GLN A 56 7.590 -2.112 -2.280 1.00 25.25 H new ATOM 0 HG3 GLN A 56 7.355 -0.985 -0.959 1.00 25.25 H new ATOM 0 HE21 GLN A 56 8.817 -0.900 0.763 1.00 41.22 H new ATOM 0 HE22 GLN A 56 10.355 -1.770 0.736 1.00 41.22 H new ATOM 844 N GLY A 57 5.241 -6.056 -1.395 1.00 12.35 N ATOM 845 CA GLY A 57 4.077 -6.903 -1.214 1.00 33.31 C ATOM 846 C GLY A 57 4.338 -8.341 -1.617 1.00 41.11 C ATOM 847 O GLY A 57 4.435 -9.224 -0.765 1.00 12.10 O ATOM 0 H GLY A 57 5.679 -6.119 -2.314 1.00 12.35 H new ATOM 0 HA2 GLY A 57 3.768 -6.872 -0.169 1.00 33.31 H new ATOM 0 HA3 GLY A 57 3.249 -6.508 -1.803 1.00 33.31 H new ATOM 851 N SER A 58 4.451 -8.577 -2.920 1.00 62.22 N ATOM 852 CA SER A 58 4.697 -9.919 -3.435 1.00 64.03 C ATOM 853 C SER A 58 6.148 -10.072 -3.883 1.00 10.53 C ATOM 854 O SER A 58 6.910 -10.848 -3.306 1.00 12.04 O ATOM 855 CB SER A 58 3.757 -10.220 -4.604 1.00 30.12 C ATOM 856 OG SER A 58 3.326 -9.025 -5.232 1.00 75.51 O ATOM 0 H SER A 58 4.376 -7.857 -3.638 1.00 62.22 H new ATOM 0 HA SER A 58 4.506 -10.630 -2.631 1.00 64.03 H new ATOM 0 HB2 SER A 58 4.266 -10.853 -5.331 1.00 30.12 H new ATOM 0 HB3 SER A 58 2.892 -10.778 -4.245 1.00 30.12 H new ATOM 0 HG SER A 58 4.011 -8.722 -5.864 1.00 75.51 H new ATOM 862 N CYS A 59 6.523 -9.325 -4.916 1.00 4.33 N ATOM 863 CA CYS A 59 7.882 -9.375 -5.443 1.00 74.40 C ATOM 864 C CYS A 59 8.906 -9.343 -4.312 1.00 73.51 C ATOM 865 O CYS A 59 9.693 -10.275 -4.149 1.00 23.53 O ATOM 866 CB CYS A 59 8.124 -8.205 -6.399 1.00 21.44 C ATOM 867 SG CYS A 59 9.562 -8.427 -7.495 1.00 54.24 S ATOM 0 H CYS A 59 5.905 -8.678 -5.405 1.00 4.33 H new ATOM 0 HA CYS A 59 7.999 -10.311 -5.989 1.00 74.40 H new ATOM 0 HB2 CYS A 59 7.234 -8.059 -7.010 1.00 21.44 H new ATOM 0 HB3 CYS A 59 8.262 -7.295 -5.815 1.00 21.44 H new TER 872 CYS A 59