USER MOD reduce.3.24.130724 H: found=0, std=0, add=446, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 439 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 37 CYS SG : rot 153:sc= 2.38 USER MOD Set 1.2: A 40 CYS SG : rot -41:sc= 1.63! USER MOD Set 1.3: A 58 CYS SG : rot -131:sc= -1.83! USER MOD Set 1.4: A 61 CYS SG : rot 136:sc= -0.977! USER MOD Set 2.1: A 10 CYS SG : rot 138:sc= 1.3 USER MOD Set 2.2: A 13 CYS SG : rot 129:sc= 0.587 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -3.9! C(o=-5.2!,f=-9!) USER MOD Set 2.4: A 34 CYS SG : rot -162:sc= -3.14! USER MOD Set 3.1: A 24 GLN : amide:sc= -0.64 K(o=-0.94,f=-0.33) USER MOD Set 3.2: A 29 SER OG : rot 180:sc= -0.296 USER MOD Set 4.1: A 16 THR OG1 : rot 140:sc= 1.34 USER MOD Set 4.2: A 18 TYR OH : rot 15:sc= 1.03 USER MOD Single : A 9 LYS NZ :NH3+ 178:sc= 1.5 (180deg=1.36) USER MOD Single : A 15 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0935) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.0023) USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.434 K(o=-0.43,f=-1.3) USER MOD Single : A 32 LYS NZ :NH3+ 168:sc= -0.0102 (180deg=-0.164) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HE2:sc= -0.741 K(o=-0.74,f=-3.7!) USER MOD Single : A 38 MET CE :methyl 180:sc= -1.22 (180deg=-1.22) USER MOD Single : A 42 LYS NZ :NH3+ 160:sc= -0.0597 (180deg=-0.358) USER MOD Single : A 46 SER OG : rot -20:sc= 0.15 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot -1:sc= 1.61 USER MOD Single : A 52 HIS : no HE2:sc= 1.04 K(o=1,f=-5.5!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot -175:sc= 0.0357 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 TYR OH : rot 30:sc= 0.116 USER MOD ----------------------------------------------------------------- ATOM 8 N ALA A 8 -17.214 2.285 5.696 1.00 0.78 N ATOM 9 CA ALA A 8 -15.910 2.816 6.061 1.00 0.71 C ATOM 10 C ALA A 8 -15.198 3.344 4.823 1.00 0.62 C ATOM 11 O ALA A 8 -15.783 3.387 3.741 1.00 0.61 O ATOM 12 CB ALA A 8 -15.080 1.734 6.732 1.00 0.79 C ATOM 0 HA ALA A 8 -16.042 3.639 6.763 1.00 0.71 H new ATOM 0 HB1 ALA A 8 -14.105 2.139 7.003 1.00 0.79 H new ATOM 0 HB2 ALA A 8 -15.591 1.388 7.630 1.00 0.79 H new ATOM 0 HB3 ALA A 8 -14.948 0.898 6.045 1.00 0.79 H new ATOM 18 N LYS A 9 -13.938 3.727 4.968 1.00 0.61 N ATOM 19 CA LYS A 9 -13.183 4.245 3.844 1.00 0.57 C ATOM 20 C LYS A 9 -11.898 3.457 3.691 1.00 0.52 C ATOM 21 O LYS A 9 -11.384 2.891 4.655 1.00 0.59 O ATOM 22 CB LYS A 9 -12.865 5.738 4.010 1.00 0.68 C ATOM 23 CG LYS A 9 -11.758 6.036 5.010 1.00 1.33 C ATOM 24 CD LYS A 9 -11.332 7.494 4.949 1.00 1.76 C ATOM 25 CE LYS A 9 -10.730 7.857 3.592 1.00 1.79 C ATOM 26 NZ LYS A 9 -9.406 7.213 3.363 1.00 2.42 N ATOM 0 H LYS A 9 -13.423 3.688 5.847 1.00 0.61 H new ATOM 0 HA LYS A 9 -13.795 4.136 2.948 1.00 0.57 H new ATOM 0 HB2 LYS A 9 -12.582 6.147 3.040 1.00 0.68 H new ATOM 0 HB3 LYS A 9 -13.771 6.258 4.323 1.00 0.68 H new ATOM 0 HG2 LYS A 9 -12.101 5.798 6.017 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -10.900 5.396 4.806 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -12.193 8.132 5.146 1.00 1.76 H new ATOM 0 HD3 LYS A 9 -10.602 7.692 5.734 1.00 1.76 H new ATOM 0 HE2 LYS A 9 -11.418 7.557 2.801 1.00 1.79 H new ATOM 0 HE3 LYS A 9 -10.620 8.939 3.525 1.00 1.79 H new ATOM 0 HZ1 LYS A 9 -9.057 7.464 2.416 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 -8.730 7.545 4.080 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 -9.506 6.180 3.433 1.00 2.42 H new ATOM 40 N CYS A 10 -11.401 3.418 2.475 1.00 0.45 N ATOM 41 CA CYS A 10 -10.175 2.719 2.168 1.00 0.43 C ATOM 42 C CYS A 10 -8.995 3.440 2.790 1.00 0.55 C ATOM 43 O CYS A 10 -8.897 4.662 2.731 1.00 0.63 O ATOM 44 CB CYS A 10 -10.025 2.646 0.653 1.00 0.39 C ATOM 45 SG CYS A 10 -8.627 1.662 0.023 1.00 0.42 S ATOM 0 H CYS A 10 -11.836 3.871 1.671 1.00 0.45 H new ATOM 0 HA CYS A 10 -10.206 1.710 2.579 1.00 0.43 H new ATOM 0 HB2 CYS A 10 -10.946 2.236 0.238 1.00 0.39 H new ATOM 0 HB3 CYS A 10 -9.928 3.662 0.270 1.00 0.39 H new ATOM 0 HG CYS A 10 -9.019 0.951 -0.992 1.00 0.42 H new ATOM 50 N GLY A 11 -8.132 2.676 3.425 1.00 0.61 N ATOM 51 CA GLY A 11 -6.892 3.214 3.939 1.00 0.74 C ATOM 52 C GLY A 11 -5.919 3.577 2.831 1.00 0.76 C ATOM 53 O GLY A 11 -4.858 4.140 3.094 1.00 0.91 O ATOM 0 H GLY A 11 -8.267 1.680 3.597 1.00 0.61 H new ATOM 0 HA2 GLY A 11 -7.103 4.099 4.539 1.00 0.74 H new ATOM 0 HA3 GLY A 11 -6.428 2.483 4.602 1.00 0.74 H new ATOM 57 N ALA A 12 -6.268 3.232 1.597 1.00 0.67 N ATOM 58 CA ALA A 12 -5.460 3.594 0.441 1.00 0.75 C ATOM 59 C ALA A 12 -6.172 4.644 -0.403 1.00 0.75 C ATOM 60 O ALA A 12 -5.576 5.645 -0.800 1.00 0.94 O ATOM 61 CB ALA A 12 -5.140 2.364 -0.398 1.00 0.74 C ATOM 0 H ALA A 12 -7.109 2.700 1.372 1.00 0.67 H new ATOM 0 HA ALA A 12 -4.522 4.018 0.800 1.00 0.75 H new ATOM 0 HB1 ALA A 12 -4.536 2.656 -1.257 1.00 0.74 H new ATOM 0 HB2 ALA A 12 -4.587 1.645 0.207 1.00 0.74 H new ATOM 0 HB3 ALA A 12 -6.068 1.909 -0.745 1.00 0.74 H new ATOM 67 N CYS A 13 -7.452 4.410 -0.672 1.00 0.60 N ATOM 68 CA CYS A 13 -8.261 5.348 -1.438 1.00 0.62 C ATOM 69 C CYS A 13 -8.849 6.424 -0.536 1.00 0.65 C ATOM 70 O CYS A 13 -8.637 6.441 0.677 1.00 0.77 O ATOM 71 CB CYS A 13 -9.430 4.626 -2.122 1.00 0.64 C ATOM 72 SG CYS A 13 -8.973 3.300 -3.276 1.00 0.57 S ATOM 0 H CYS A 13 -7.952 3.574 -0.369 1.00 0.60 H new ATOM 0 HA CYS A 13 -7.605 5.799 -2.183 1.00 0.62 H new ATOM 0 HB2 CYS A 13 -10.074 4.204 -1.350 1.00 0.64 H new ATOM 0 HB3 CYS A 13 -10.022 5.364 -2.663 1.00 0.64 H new ATOM 0 HG CYS A 13 -9.640 2.223 -2.986 1.00 0.57 H new ATOM 77 N GLU A 14 -9.583 7.328 -1.153 1.00 0.67 N ATOM 78 CA GLU A 14 -10.471 8.218 -0.435 1.00 0.72 C ATOM 79 C GLU A 14 -11.891 7.728 -0.667 1.00 0.67 C ATOM 80 O GLU A 14 -12.871 8.413 -0.368 1.00 0.79 O ATOM 81 CB GLU A 14 -10.309 9.654 -0.922 1.00 0.86 C ATOM 82 CG GLU A 14 -8.869 10.142 -0.895 1.00 1.40 C ATOM 83 CD GLU A 14 -8.736 11.597 -1.278 1.00 2.08 C ATOM 84 OE1 GLU A 14 -9.578 12.084 -2.058 1.00 2.67 O ATOM 85 OE2 GLU A 14 -7.789 12.265 -0.809 1.00 2.73 O ATOM 0 H GLU A 14 -9.580 7.466 -2.164 1.00 0.67 H new ATOM 0 HA GLU A 14 -10.235 8.213 0.629 1.00 0.72 H new ATOM 0 HB2 GLU A 14 -10.692 9.730 -1.940 1.00 0.86 H new ATOM 0 HB3 GLU A 14 -10.919 10.311 -0.302 1.00 0.86 H new ATOM 0 HG2 GLU A 14 -8.459 9.995 0.104 1.00 1.40 H new ATOM 0 HG3 GLU A 14 -8.272 9.536 -1.576 1.00 1.40 H new ATOM 92 N LYS A 15 -11.965 6.523 -1.227 1.00 0.58 N ATOM 93 CA LYS A 15 -13.224 5.870 -1.541 1.00 0.57 C ATOM 94 C LYS A 15 -13.704 5.050 -0.350 1.00 0.51 C ATOM 95 O LYS A 15 -13.034 4.976 0.685 1.00 0.56 O ATOM 96 CB LYS A 15 -13.054 4.959 -2.765 1.00 0.59 C ATOM 97 CG LYS A 15 -12.492 5.667 -3.987 1.00 0.72 C ATOM 98 CD LYS A 15 -13.350 6.852 -4.394 1.00 1.27 C ATOM 99 CE LYS A 15 -12.771 7.578 -5.598 1.00 1.74 C ATOM 100 NZ LYS A 15 -12.779 6.727 -6.817 1.00 2.39 N ATOM 0 H LYS A 15 -11.144 5.972 -1.476 1.00 0.58 H new ATOM 0 HA LYS A 15 -13.967 6.635 -1.766 1.00 0.57 H new ATOM 0 HB2 LYS A 15 -12.395 4.132 -2.501 1.00 0.59 H new ATOM 0 HB3 LYS A 15 -14.021 4.526 -3.021 1.00 0.59 H new ATOM 0 HG2 LYS A 15 -11.478 6.007 -3.776 1.00 0.72 H new ATOM 0 HG3 LYS A 15 -12.426 4.963 -4.817 1.00 0.72 H new ATOM 0 HD2 LYS A 15 -14.358 6.509 -4.626 1.00 1.27 H new ATOM 0 HD3 LYS A 15 -13.434 7.545 -3.557 1.00 1.27 H new ATOM 0 HE2 LYS A 15 -13.345 8.485 -5.785 1.00 1.74 H new ATOM 0 HE3 LYS A 15 -11.749 7.887 -5.378 1.00 1.74 H new ATOM 0 HZ1 LYS A 15 -12.537 7.306 -7.646 1.00 2.39 H new ATOM 0 HZ2 LYS A 15 -12.080 5.964 -6.712 1.00 2.39 H new ATOM 0 HZ3 LYS A 15 -13.725 6.315 -6.946 1.00 2.39 H new ATOM 114 N THR A 16 -14.845 4.412 -0.521 1.00 0.51 N ATOM 115 CA THR A 16 -15.488 3.678 0.549 1.00 0.52 C ATOM 116 C THR A 16 -15.159 2.192 0.521 1.00 0.44 C ATOM 117 O THR A 16 -15.058 1.585 -0.547 1.00 0.43 O ATOM 118 CB THR A 16 -17.004 3.837 0.460 1.00 0.63 C ATOM 119 OG1 THR A 16 -17.408 3.943 -0.914 1.00 1.00 O ATOM 120 CG2 THR A 16 -17.475 5.054 1.241 1.00 1.09 C ATOM 0 H THR A 16 -15.352 4.388 -1.406 1.00 0.51 H new ATOM 0 HA THR A 16 -15.108 4.095 1.481 1.00 0.52 H new ATOM 0 HB THR A 16 -17.465 2.954 0.902 1.00 0.63 H new ATOM 0 HG1 THR A 16 -18.233 3.433 -1.053 1.00 1.00 H new ATOM 0 HG21 THR A 16 -18.558 5.142 1.159 1.00 1.09 H new ATOM 0 HG22 THR A 16 -17.198 4.943 2.289 1.00 1.09 H new ATOM 0 HG23 THR A 16 -17.007 5.951 0.835 1.00 1.09 H new ATOM 128 N VAL A 17 -15.012 1.616 1.707 1.00 0.44 N ATOM 129 CA VAL A 17 -14.799 0.182 1.868 1.00 0.41 C ATOM 130 C VAL A 17 -15.989 -0.436 2.591 1.00 0.45 C ATOM 131 O VAL A 17 -16.500 0.133 3.558 1.00 0.53 O ATOM 132 CB VAL A 17 -13.489 -0.115 2.647 1.00 0.41 C ATOM 133 CG1 VAL A 17 -13.495 -1.510 3.255 1.00 0.46 C ATOM 134 CG2 VAL A 17 -12.295 0.029 1.731 1.00 0.45 C ATOM 0 H VAL A 17 -15.037 2.131 2.587 1.00 0.44 H new ATOM 0 HA VAL A 17 -14.703 -0.260 0.876 1.00 0.41 H new ATOM 0 HB VAL A 17 -13.423 0.608 3.460 1.00 0.41 H new ATOM 0 HG11 VAL A 17 -12.561 -1.677 3.791 1.00 0.46 H new ATOM 0 HG12 VAL A 17 -14.332 -1.602 3.947 1.00 0.46 H new ATOM 0 HG13 VAL A 17 -13.597 -2.252 2.463 1.00 0.46 H new ATOM 0 HG21 VAL A 17 -11.382 -0.181 2.288 1.00 0.45 H new ATOM 0 HG22 VAL A 17 -12.385 -0.674 0.903 1.00 0.45 H new ATOM 0 HG23 VAL A 17 -12.256 1.046 1.341 1.00 0.45 H new ATOM 144 N TYR A 18 -16.444 -1.586 2.106 1.00 0.47 N ATOM 145 CA TYR A 18 -17.596 -2.256 2.689 1.00 0.56 C ATOM 146 C TYR A 18 -17.189 -3.625 3.225 1.00 0.58 C ATOM 147 O TYR A 18 -15.999 -3.920 3.322 1.00 0.60 O ATOM 148 CB TYR A 18 -18.706 -2.393 1.643 1.00 0.66 C ATOM 149 CG TYR A 18 -18.983 -1.102 0.895 1.00 0.76 C ATOM 150 CD1 TYR A 18 -19.718 -0.078 1.474 1.00 1.23 C ATOM 151 CD2 TYR A 18 -18.488 -0.908 -0.390 1.00 1.28 C ATOM 152 CE1 TYR A 18 -19.953 1.104 0.796 1.00 1.37 C ATOM 153 CE2 TYR A 18 -18.719 0.270 -1.075 1.00 1.41 C ATOM 154 CZ TYR A 18 -19.451 1.272 -0.479 1.00 1.14 C ATOM 155 OH TYR A 18 -19.678 2.451 -1.156 1.00 1.36 O ATOM 0 H TYR A 18 -16.031 -2.072 1.310 1.00 0.47 H new ATOM 0 HA TYR A 18 -17.974 -1.660 3.519 1.00 0.56 H new ATOM 0 HB2 TYR A 18 -18.429 -3.168 0.928 1.00 0.66 H new ATOM 0 HB3 TYR A 18 -19.621 -2.725 2.134 1.00 0.66 H new ATOM 0 HD1 TYR A 18 -20.113 -0.206 2.471 1.00 1.23 H new ATOM 0 HD2 TYR A 18 -17.913 -1.692 -0.861 1.00 1.28 H new ATOM 0 HE1 TYR A 18 -20.526 1.892 1.262 1.00 1.37 H new ATOM 0 HE2 TYR A 18 -18.327 0.404 -2.073 1.00 1.41 H new ATOM 0 HH TYR A 18 -19.990 3.135 -0.527 1.00 1.36 H new ATOM 165 N HIS A 19 -18.158 -4.455 3.584 1.00 0.68 N ATOM 166 CA HIS A 19 -17.858 -5.791 4.107 1.00 0.77 C ATOM 167 C HIS A 19 -17.320 -6.714 3.010 1.00 0.74 C ATOM 168 O HIS A 19 -16.697 -7.736 3.296 1.00 0.84 O ATOM 169 CB HIS A 19 -19.104 -6.416 4.762 1.00 0.96 C ATOM 170 CG HIS A 19 -20.150 -6.906 3.797 1.00 1.40 C ATOM 171 ND1 HIS A 19 -20.545 -8.223 3.723 1.00 2.25 N ATOM 172 CD2 HIS A 19 -20.882 -6.248 2.866 1.00 1.83 C ATOM 173 CE1 HIS A 19 -21.474 -8.351 2.793 1.00 2.69 C ATOM 174 NE2 HIS A 19 -21.697 -7.167 2.256 1.00 2.37 N ATOM 0 H HIS A 19 -19.152 -4.235 3.526 1.00 0.68 H new ATOM 0 HA HIS A 19 -17.083 -5.677 4.865 1.00 0.77 H new ATOM 0 HB2 HIS A 19 -18.788 -7.251 5.387 1.00 0.96 H new ATOM 0 HB3 HIS A 19 -19.558 -5.678 5.423 1.00 0.96 H new ATOM 0 HD2 HIS A 19 -20.833 -5.192 2.645 1.00 1.83 H new ATOM 0 HE1 HIS A 19 -21.968 -9.271 2.518 1.00 2.69 H new ATOM 0 HE2 HIS A 19 -22.365 -6.968 1.511 1.00 2.37 H new ATOM 183 N ALA A 20 -17.548 -6.335 1.761 1.00 0.68 N ATOM 184 CA ALA A 20 -17.206 -7.176 0.623 1.00 0.76 C ATOM 185 C ALA A 20 -15.703 -7.243 0.398 1.00 0.67 C ATOM 186 O ALA A 20 -15.104 -8.319 0.394 1.00 0.86 O ATOM 187 CB ALA A 20 -17.879 -6.639 -0.627 1.00 0.86 C ATOM 0 H ALA A 20 -17.972 -5.442 1.509 1.00 0.68 H new ATOM 0 HA ALA A 20 -17.558 -8.185 0.839 1.00 0.76 H new ATOM 0 HB1 ALA A 20 -17.622 -7.270 -1.478 1.00 0.86 H new ATOM 0 HB2 ALA A 20 -18.960 -6.641 -0.487 1.00 0.86 H new ATOM 0 HB3 ALA A 20 -17.539 -5.620 -0.814 1.00 0.86 H new ATOM 193 N GLU A 21 -15.101 -6.084 0.229 1.00 0.49 N ATOM 194 CA GLU A 21 -13.711 -5.988 -0.170 1.00 0.51 C ATOM 195 C GLU A 21 -12.852 -5.457 0.973 1.00 0.42 C ATOM 196 O GLU A 21 -11.890 -4.718 0.756 1.00 0.49 O ATOM 197 CB GLU A 21 -13.589 -5.085 -1.409 1.00 0.70 C ATOM 198 CG GLU A 21 -14.102 -3.660 -1.207 1.00 0.80 C ATOM 199 CD GLU A 21 -15.613 -3.559 -1.116 1.00 1.82 C ATOM 200 OE1 GLU A 21 -16.268 -3.411 -2.170 1.00 1.92 O ATOM 201 OE2 GLU A 21 -16.151 -3.620 0.009 1.00 2.86 O ATOM 0 H GLU A 21 -15.560 -5.183 0.364 1.00 0.49 H new ATOM 0 HA GLU A 21 -13.348 -6.985 -0.421 1.00 0.51 H new ATOM 0 HB2 GLU A 21 -12.542 -5.042 -1.710 1.00 0.70 H new ATOM 0 HB3 GLU A 21 -14.138 -5.542 -2.232 1.00 0.70 H new ATOM 0 HG2 GLU A 21 -13.665 -3.252 -0.296 1.00 0.80 H new ATOM 0 HG3 GLU A 21 -13.755 -3.039 -2.033 1.00 0.80 H new ATOM 208 N GLU A 22 -13.196 -5.858 2.189 1.00 0.38 N ATOM 209 CA GLU A 22 -12.518 -5.374 3.383 1.00 0.35 C ATOM 210 C GLU A 22 -11.313 -6.239 3.740 1.00 0.37 C ATOM 211 O GLU A 22 -11.452 -7.430 4.029 1.00 0.49 O ATOM 212 CB GLU A 22 -13.494 -5.341 4.562 1.00 0.43 C ATOM 213 CG GLU A 22 -12.869 -4.876 5.869 1.00 0.47 C ATOM 214 CD GLU A 22 -13.848 -4.906 7.023 1.00 0.66 C ATOM 215 OE1 GLU A 22 -14.213 -6.012 7.470 1.00 1.28 O ATOM 216 OE2 GLU A 22 -14.273 -3.824 7.481 1.00 1.12 O ATOM 0 H GLU A 22 -13.947 -6.523 2.375 1.00 0.38 H new ATOM 0 HA GLU A 22 -12.158 -4.367 3.172 1.00 0.35 H new ATOM 0 HB2 GLU A 22 -14.326 -4.681 4.314 1.00 0.43 H new ATOM 0 HB3 GLU A 22 -13.910 -6.338 4.704 1.00 0.43 H new ATOM 0 HG2 GLU A 22 -12.015 -5.510 6.105 1.00 0.47 H new ATOM 0 HG3 GLU A 22 -12.489 -3.862 5.746 1.00 0.47 H new ATOM 223 N ILE A 23 -10.135 -5.640 3.691 1.00 0.33 N ATOM 224 CA ILE A 23 -8.942 -6.240 4.272 1.00 0.35 C ATOM 225 C ILE A 23 -8.349 -5.275 5.287 1.00 0.37 C ATOM 226 O ILE A 23 -7.989 -4.153 4.944 1.00 0.41 O ATOM 227 CB ILE A 23 -7.873 -6.590 3.209 1.00 0.38 C ATOM 228 CG1 ILE A 23 -8.305 -7.807 2.389 1.00 0.53 C ATOM 229 CG2 ILE A 23 -6.532 -6.867 3.879 1.00 0.78 C ATOM 230 CD1 ILE A 23 -7.550 -7.964 1.088 1.00 0.83 C ATOM 0 H ILE A 23 -9.977 -4.733 3.252 1.00 0.33 H new ATOM 0 HA ILE A 23 -9.240 -7.174 4.748 1.00 0.35 H new ATOM 0 HB ILE A 23 -7.767 -5.737 2.539 1.00 0.38 H new ATOM 0 HG12 ILE A 23 -8.167 -8.706 2.990 1.00 0.53 H new ATOM 0 HG13 ILE A 23 -9.371 -7.729 2.173 1.00 0.53 H new ATOM 0 HG21 ILE A 23 -5.789 -7.112 3.120 1.00 0.78 H new ATOM 0 HG22 ILE A 23 -6.210 -5.983 4.429 1.00 0.78 H new ATOM 0 HG23 ILE A 23 -6.636 -7.705 4.568 1.00 0.78 H new ATOM 0 HD11 ILE A 23 -7.911 -8.848 0.562 1.00 0.83 H new ATOM 0 HD12 ILE A 23 -7.708 -7.082 0.467 1.00 0.83 H new ATOM 0 HD13 ILE A 23 -6.486 -8.075 1.296 1.00 0.83 H new ATOM 242 N GLN A 24 -8.257 -5.703 6.531 1.00 0.42 N ATOM 243 CA GLN A 24 -7.748 -4.838 7.580 1.00 0.47 C ATOM 244 C GLN A 24 -6.355 -5.262 8.005 1.00 0.46 C ATOM 245 O GLN A 24 -6.152 -6.365 8.517 1.00 0.54 O ATOM 246 CB GLN A 24 -8.690 -4.827 8.782 1.00 0.60 C ATOM 247 CG GLN A 24 -10.050 -4.228 8.470 1.00 0.82 C ATOM 248 CD GLN A 24 -10.905 -4.039 9.702 1.00 1.11 C ATOM 249 OE1 GLN A 24 -11.722 -3.119 9.768 1.00 1.79 O ATOM 250 NE2 GLN A 24 -10.729 -4.907 10.685 1.00 1.59 N ATOM 0 H GLN A 24 -8.526 -6.637 6.840 1.00 0.42 H new ATOM 0 HA GLN A 24 -7.691 -3.826 7.178 1.00 0.47 H new ATOM 0 HB2 GLN A 24 -8.823 -5.848 9.141 1.00 0.60 H new ATOM 0 HB3 GLN A 24 -8.229 -4.262 9.592 1.00 0.60 H new ATOM 0 HG2 GLN A 24 -9.913 -3.265 7.977 1.00 0.82 H new ATOM 0 HG3 GLN A 24 -10.574 -4.875 7.766 1.00 0.82 H new ATOM 0 HE21 GLN A 24 -10.041 -5.654 10.589 1.00 1.59 H new ATOM 0 HE22 GLN A 24 -11.281 -4.829 11.539 1.00 1.59 H new ATOM 259 N CYS A 25 -5.399 -4.383 7.777 1.00 0.44 N ATOM 260 CA CYS A 25 -4.031 -4.635 8.167 1.00 0.48 C ATOM 261 C CYS A 25 -3.670 -3.759 9.358 1.00 0.50 C ATOM 262 O CYS A 25 -3.437 -2.555 9.206 1.00 0.57 O ATOM 263 CB CYS A 25 -3.083 -4.367 6.996 1.00 0.57 C ATOM 264 SG CYS A 25 -1.354 -4.773 7.329 1.00 0.92 S ATOM 0 H CYS A 25 -5.549 -3.483 7.321 1.00 0.44 H new ATOM 0 HA CYS A 25 -3.929 -5.682 8.453 1.00 0.48 H new ATOM 0 HB2 CYS A 25 -3.419 -4.942 6.133 1.00 0.57 H new ATOM 0 HB3 CYS A 25 -3.150 -3.314 6.723 1.00 0.57 H new ATOM 0 HG CYS A 25 -0.637 -4.512 6.277 1.00 0.92 H new ATOM 270 N ASN A 26 -3.686 -4.370 10.543 1.00 0.57 N ATOM 271 CA ASN A 26 -3.315 -3.710 11.795 1.00 0.68 C ATOM 272 C ASN A 26 -4.374 -2.697 12.235 1.00 0.76 C ATOM 273 O ASN A 26 -5.080 -2.922 13.218 1.00 1.38 O ATOM 274 CB ASN A 26 -1.943 -3.040 11.681 1.00 0.83 C ATOM 275 CG ASN A 26 -1.446 -2.503 13.010 1.00 1.26 C ATOM 276 OD1 ASN A 26 -1.750 -3.052 14.071 1.00 2.06 O ATOM 277 ND2 ASN A 26 -0.687 -1.423 12.963 1.00 1.27 N ATOM 0 H ASN A 26 -3.959 -5.346 10.662 1.00 0.57 H new ATOM 0 HA ASN A 26 -3.256 -4.483 12.561 1.00 0.68 H new ATOM 0 HB2 ASN A 26 -1.223 -3.759 11.291 1.00 0.83 H new ATOM 0 HB3 ASN A 26 -2.000 -2.223 10.961 1.00 0.83 H new ATOM 0 HD21 ASN A 26 -0.329 -1.013 13.826 1.00 1.27 H new ATOM 0 HD22 ASN A 26 -0.458 -0.999 12.064 1.00 1.27 H new ATOM 284 N GLY A 27 -4.496 -1.593 11.504 1.00 0.68 N ATOM 285 CA GLY A 27 -5.440 -0.559 11.885 1.00 0.78 C ATOM 286 C GLY A 27 -6.001 0.205 10.701 1.00 0.67 C ATOM 287 O GLY A 27 -6.643 1.239 10.876 1.00 0.97 O ATOM 0 H GLY A 27 -3.960 -1.397 10.658 1.00 0.68 H new ATOM 0 HA2 GLY A 27 -6.262 -1.013 12.438 1.00 0.78 H new ATOM 0 HA3 GLY A 27 -4.949 0.141 12.561 1.00 0.78 H new ATOM 291 N ARG A 28 -5.764 -0.289 9.493 1.00 0.62 N ATOM 292 CA ARG A 28 -6.275 0.376 8.299 1.00 0.57 C ATOM 293 C ARG A 28 -7.016 -0.613 7.407 1.00 0.47 C ATOM 294 O ARG A 28 -6.508 -1.697 7.113 1.00 0.47 O ATOM 295 CB ARG A 28 -5.140 1.056 7.520 1.00 0.70 C ATOM 296 CG ARG A 28 -4.488 2.199 8.280 1.00 1.31 C ATOM 297 CD ARG A 28 -3.261 2.753 7.563 1.00 1.76 C ATOM 298 NE ARG A 28 -3.590 3.528 6.359 1.00 2.35 N ATOM 299 CZ ARG A 28 -3.181 4.784 6.152 1.00 3.10 C ATOM 300 NH1 ARG A 28 -2.577 5.453 7.124 1.00 3.50 N ATOM 301 NH2 ARG A 28 -3.415 5.386 4.989 1.00 3.92 N ATOM 0 H ARG A 28 -5.228 -1.138 9.313 1.00 0.62 H new ATOM 0 HA ARG A 28 -6.977 1.146 8.618 1.00 0.57 H new ATOM 0 HB2 ARG A 28 -4.381 0.313 7.275 1.00 0.70 H new ATOM 0 HB3 ARG A 28 -5.533 1.434 6.576 1.00 0.70 H new ATOM 0 HG2 ARG A 28 -5.215 2.999 8.420 1.00 1.31 H new ATOM 0 HG3 ARG A 28 -4.199 1.853 9.273 1.00 1.31 H new ATOM 0 HD2 ARG A 28 -2.701 3.386 8.252 1.00 1.76 H new ATOM 0 HD3 ARG A 28 -2.607 1.926 7.287 1.00 1.76 H new ATOM 0 HE ARG A 28 -4.162 3.083 5.641 1.00 2.35 H new ATOM 0 HH11 ARG A 28 -2.424 5.010 8.030 1.00 3.50 H new ATOM 0 HH12 ARG A 28 -2.265 6.411 6.966 1.00 3.50 H new ATOM 0 HH21 ARG A 28 -3.909 4.889 4.248 1.00 3.92 H new ATOM 0 HH22 ARG A 28 -3.100 6.344 4.838 1.00 3.92 H new ATOM 315 N SER A 29 -8.220 -0.238 7.000 1.00 0.47 N ATOM 316 CA SER A 29 -9.046 -1.082 6.149 1.00 0.42 C ATOM 317 C SER A 29 -8.851 -0.710 4.681 1.00 0.38 C ATOM 318 O SER A 29 -9.209 0.385 4.259 1.00 0.47 O ATOM 319 CB SER A 29 -10.517 -0.921 6.534 1.00 0.49 C ATOM 320 OG SER A 29 -10.686 -1.008 7.942 1.00 0.72 O ATOM 0 H SER A 29 -8.649 0.653 7.248 1.00 0.47 H new ATOM 0 HA SER A 29 -8.747 -2.121 6.289 1.00 0.42 H new ATOM 0 HB2 SER A 29 -10.887 0.041 6.178 1.00 0.49 H new ATOM 0 HB3 SER A 29 -11.112 -1.692 6.044 1.00 0.49 H new ATOM 0 HG SER A 29 -11.634 -0.901 8.165 1.00 0.72 H new ATOM 326 N PHE A 30 -8.278 -1.619 3.913 1.00 0.33 N ATOM 327 CA PHE A 30 -8.023 -1.376 2.501 1.00 0.34 C ATOM 328 C PHE A 30 -8.989 -2.187 1.650 1.00 0.33 C ATOM 329 O PHE A 30 -9.614 -3.133 2.139 1.00 0.39 O ATOM 330 CB PHE A 30 -6.586 -1.768 2.137 1.00 0.39 C ATOM 331 CG PHE A 30 -5.535 -1.139 3.006 1.00 0.42 C ATOM 332 CD1 PHE A 30 -5.115 0.159 2.780 1.00 1.16 C ATOM 333 CD2 PHE A 30 -4.963 -1.853 4.047 1.00 1.02 C ATOM 334 CE1 PHE A 30 -4.144 0.736 3.576 1.00 1.20 C ATOM 335 CE2 PHE A 30 -3.992 -1.281 4.845 1.00 1.04 C ATOM 336 CZ PHE A 30 -3.583 0.014 4.608 1.00 0.54 C ATOM 0 H PHE A 30 -7.979 -2.536 4.243 1.00 0.33 H new ATOM 0 HA PHE A 30 -8.164 -0.313 2.308 1.00 0.34 H new ATOM 0 HB2 PHE A 30 -6.491 -2.852 2.199 1.00 0.39 H new ATOM 0 HB3 PHE A 30 -6.398 -1.490 1.100 1.00 0.39 H new ATOM 0 HD1 PHE A 30 -5.551 0.728 1.972 1.00 1.16 H new ATOM 0 HD2 PHE A 30 -5.280 -2.868 4.236 1.00 1.02 H new ATOM 0 HE1 PHE A 30 -3.825 1.751 3.390 1.00 1.20 H new ATOM 0 HE2 PHE A 30 -3.554 -1.847 5.653 1.00 1.04 H new ATOM 0 HZ PHE A 30 -2.823 0.463 5.231 1.00 0.54 H new ATOM 346 N HIS A 31 -9.116 -1.808 0.384 1.00 0.30 N ATOM 347 CA HIS A 31 -9.855 -2.620 -0.576 1.00 0.30 C ATOM 348 C HIS A 31 -9.098 -3.915 -0.834 1.00 0.32 C ATOM 349 O HIS A 31 -7.887 -3.971 -0.633 1.00 0.36 O ATOM 350 CB HIS A 31 -10.067 -1.882 -1.912 1.00 0.34 C ATOM 351 CG HIS A 31 -11.113 -0.813 -1.862 1.00 0.35 C ATOM 352 ND1 HIS A 31 -10.885 0.459 -2.341 1.00 0.37 N ATOM 353 CD2 HIS A 31 -12.362 -0.873 -1.356 1.00 0.52 C ATOM 354 CE1 HIS A 31 -12.004 1.140 -2.096 1.00 0.41 C ATOM 355 NE2 HIS A 31 -12.919 0.366 -1.505 1.00 0.53 N ATOM 0 H HIS A 31 -8.720 -0.950 -0.000 1.00 0.30 H new ATOM 0 HA HIS A 31 -10.835 -2.829 -0.148 1.00 0.30 H new ATOM 0 HB2 HIS A 31 -9.122 -1.436 -2.222 1.00 0.34 H new ATOM 0 HB3 HIS A 31 -10.342 -2.609 -2.676 1.00 0.34 H new ATOM 0 HD2 HIS A 31 -12.834 -1.739 -0.915 1.00 0.52 H new ATOM 0 HE1 HIS A 31 -12.152 2.181 -2.343 1.00 0.41 H new ATOM 0 HE2 HIS A 31 -13.857 0.647 -1.219 1.00 0.53 H new ATOM 363 N LYS A 32 -9.802 -4.946 -1.265 1.00 0.37 N ATOM 364 CA LYS A 32 -9.156 -6.189 -1.669 1.00 0.45 C ATOM 365 C LYS A 32 -8.122 -5.895 -2.751 1.00 0.49 C ATOM 366 O LYS A 32 -7.017 -6.441 -2.745 1.00 0.59 O ATOM 367 CB LYS A 32 -10.194 -7.188 -2.189 1.00 0.59 C ATOM 368 CG LYS A 32 -9.617 -8.552 -2.523 1.00 0.88 C ATOM 369 CD LYS A 32 -10.667 -9.469 -3.126 1.00 1.14 C ATOM 370 CE LYS A 32 -10.103 -10.851 -3.422 1.00 1.79 C ATOM 371 NZ LYS A 32 -9.716 -11.573 -2.181 1.00 2.38 N ATOM 0 H LYS A 32 -10.819 -4.951 -1.345 1.00 0.37 H new ATOM 0 HA LYS A 32 -8.660 -6.629 -0.804 1.00 0.45 H new ATOM 0 HB2 LYS A 32 -10.976 -7.308 -1.440 1.00 0.59 H new ATOM 0 HB3 LYS A 32 -10.667 -6.776 -3.080 1.00 0.59 H new ATOM 0 HG2 LYS A 32 -8.789 -8.436 -3.222 1.00 0.88 H new ATOM 0 HG3 LYS A 32 -9.211 -9.007 -1.620 1.00 0.88 H new ATOM 0 HD2 LYS A 32 -11.509 -9.559 -2.440 1.00 1.14 H new ATOM 0 HD3 LYS A 32 -11.051 -9.028 -4.046 1.00 1.14 H new ATOM 0 HE2 LYS A 32 -10.845 -11.436 -3.965 1.00 1.79 H new ATOM 0 HE3 LYS A 32 -9.233 -10.756 -4.072 1.00 1.79 H new ATOM 0 HZ1 LYS A 32 -9.531 -12.572 -2.404 1.00 2.38 H new ATOM 0 HZ2 LYS A 32 -8.858 -11.142 -1.782 1.00 2.38 H new ATOM 0 HZ3 LYS A 32 -10.489 -11.511 -1.488 1.00 2.38 H new ATOM 385 N THR A 33 -8.486 -4.999 -3.660 1.00 0.49 N ATOM 386 CA THR A 33 -7.588 -4.562 -4.716 1.00 0.60 C ATOM 387 C THR A 33 -6.446 -3.714 -4.145 1.00 0.58 C ATOM 388 O THR A 33 -5.339 -3.709 -4.674 1.00 0.78 O ATOM 389 CB THR A 33 -8.354 -3.739 -5.773 1.00 0.69 C ATOM 390 OG1 THR A 33 -9.544 -4.438 -6.169 1.00 1.32 O ATOM 391 CG2 THR A 33 -7.495 -3.476 -7.001 1.00 1.25 C ATOM 0 H THR A 33 -9.406 -4.559 -3.685 1.00 0.49 H new ATOM 0 HA THR A 33 -7.170 -5.452 -5.185 1.00 0.60 H new ATOM 0 HB THR A 33 -8.616 -2.781 -5.323 1.00 0.69 H new ATOM 0 HG1 THR A 33 -10.026 -3.909 -6.839 1.00 1.32 H new ATOM 0 HG21 THR A 33 -8.065 -2.894 -7.726 1.00 1.25 H new ATOM 0 HG22 THR A 33 -6.604 -2.920 -6.709 1.00 1.25 H new ATOM 0 HG23 THR A 33 -7.200 -4.425 -7.449 1.00 1.25 H new ATOM 399 N CYS A 34 -6.712 -3.032 -3.040 1.00 0.46 N ATOM 400 CA CYS A 34 -5.758 -2.104 -2.454 1.00 0.49 C ATOM 401 C CYS A 34 -4.922 -2.766 -1.369 1.00 0.51 C ATOM 402 O CYS A 34 -4.421 -2.102 -0.469 1.00 0.63 O ATOM 403 CB CYS A 34 -6.504 -0.901 -1.891 1.00 0.45 C ATOM 404 SG CYS A 34 -7.490 -0.050 -3.151 1.00 0.58 S ATOM 0 H CYS A 34 -7.591 -3.106 -2.527 1.00 0.46 H new ATOM 0 HA CYS A 34 -5.072 -1.778 -3.236 1.00 0.49 H new ATOM 0 HB2 CYS A 34 -7.157 -1.228 -1.082 1.00 0.45 H new ATOM 0 HB3 CYS A 34 -5.788 -0.202 -1.460 1.00 0.45 H new ATOM 0 HG CYS A 34 -7.791 1.144 -2.733 1.00 0.58 H new ATOM 409 N PHE A 35 -4.772 -4.077 -1.459 1.00 0.48 N ATOM 410 CA PHE A 35 -3.953 -4.795 -0.499 1.00 0.50 C ATOM 411 C PHE A 35 -2.541 -5.001 -1.039 1.00 0.56 C ATOM 412 O PHE A 35 -1.662 -5.512 -0.345 1.00 1.05 O ATOM 413 CB PHE A 35 -4.587 -6.135 -0.137 1.00 0.48 C ATOM 414 CG PHE A 35 -3.880 -6.820 0.995 1.00 0.45 C ATOM 415 CD1 PHE A 35 -3.759 -6.210 2.232 1.00 1.09 C ATOM 416 CD2 PHE A 35 -3.347 -8.084 0.816 1.00 0.91 C ATOM 417 CE1 PHE A 35 -3.114 -6.853 3.270 1.00 1.08 C ATOM 418 CE2 PHE A 35 -2.701 -8.729 1.849 1.00 0.93 C ATOM 419 CZ PHE A 35 -2.564 -8.051 3.099 1.00 0.43 C ATOM 0 H PHE A 35 -5.201 -4.659 -2.178 1.00 0.48 H new ATOM 0 HA PHE A 35 -3.890 -4.191 0.406 1.00 0.50 H new ATOM 0 HB2 PHE A 35 -5.631 -5.978 0.134 1.00 0.48 H new ATOM 0 HB3 PHE A 35 -4.579 -6.785 -1.012 1.00 0.48 H new ATOM 0 HD1 PHE A 35 -4.172 -5.224 2.386 1.00 1.09 H new ATOM 0 HD2 PHE A 35 -3.438 -8.571 -0.144 1.00 0.91 H new ATOM 0 HE1 PHE A 35 -3.055 -6.375 4.237 1.00 1.08 H new ATOM 0 HE2 PHE A 35 -2.307 -9.726 1.716 1.00 0.93 H new ATOM 0 HZ PHE A 35 -2.013 -8.512 3.906 1.00 0.43 H new ATOM 429 N HIS A 36 -2.314 -4.602 -2.283 1.00 0.44 N ATOM 430 CA HIS A 36 -0.990 -4.740 -2.869 1.00 0.42 C ATOM 431 C HIS A 36 -0.154 -3.487 -2.612 1.00 0.39 C ATOM 432 O HIS A 36 -0.667 -2.494 -2.101 1.00 0.52 O ATOM 433 CB HIS A 36 -1.057 -5.096 -4.365 1.00 0.60 C ATOM 434 CG HIS A 36 -1.732 -4.091 -5.245 1.00 0.57 C ATOM 435 ND1 HIS A 36 -2.895 -4.359 -5.931 1.00 0.83 N ATOM 436 CD2 HIS A 36 -1.371 -2.839 -5.595 1.00 0.88 C ATOM 437 CE1 HIS A 36 -3.223 -3.313 -6.665 1.00 1.11 C ATOM 438 NE2 HIS A 36 -2.317 -2.376 -6.476 1.00 1.15 N ATOM 0 H HIS A 36 -3.016 -4.187 -2.896 1.00 0.44 H new ATOM 0 HA HIS A 36 -0.492 -5.577 -2.379 1.00 0.42 H new ATOM 0 HB2 HIS A 36 -0.041 -5.245 -4.729 1.00 0.60 H new ATOM 0 HB3 HIS A 36 -1.576 -6.049 -4.469 1.00 0.60 H new ATOM 0 HD1 HIS A 36 -3.422 -5.231 -5.880 1.00 0.83 H new ATOM 0 HD2 HIS A 36 -0.501 -2.302 -5.247 1.00 0.88 H new ATOM 0 HE1 HIS A 36 -4.086 -3.238 -7.310 1.00 1.11 H new ATOM 447 N CYS A 37 1.117 -3.534 -2.988 1.00 0.34 N ATOM 448 CA CYS A 37 2.092 -2.530 -2.576 1.00 0.37 C ATOM 449 C CYS A 37 1.673 -1.111 -2.953 1.00 0.45 C ATOM 450 O CYS A 37 1.270 -0.831 -4.090 1.00 0.49 O ATOM 451 CB CYS A 37 3.453 -2.847 -3.181 1.00 0.37 C ATOM 452 SG CYS A 37 4.830 -1.886 -2.473 1.00 0.76 S ATOM 0 H CYS A 37 1.501 -4.266 -3.585 1.00 0.34 H new ATOM 0 HA CYS A 37 2.149 -2.569 -1.488 1.00 0.37 H new ATOM 0 HB2 CYS A 37 3.659 -3.909 -3.046 1.00 0.37 H new ATOM 0 HB3 CYS A 37 3.412 -2.664 -4.255 1.00 0.37 H new ATOM 0 HG CYS A 37 5.936 -2.558 -2.595 1.00 0.76 H new ATOM 457 N MET A 38 1.743 -0.240 -1.960 1.00 0.50 N ATOM 458 CA MET A 38 1.466 1.179 -2.133 1.00 0.59 C ATOM 459 C MET A 38 2.620 1.883 -2.840 1.00 0.62 C ATOM 460 O MET A 38 2.414 2.848 -3.583 1.00 0.75 O ATOM 461 CB MET A 38 1.228 1.829 -0.769 1.00 0.71 C ATOM 462 CG MET A 38 0.156 1.134 0.051 1.00 0.68 C ATOM 463 SD MET A 38 -1.451 1.150 -0.759 1.00 1.22 S ATOM 464 CE MET A 38 -2.381 0.111 0.359 1.00 0.92 C ATOM 0 H MET A 38 1.995 -0.497 -1.006 1.00 0.50 H new ATOM 0 HA MET A 38 0.573 1.278 -2.750 1.00 0.59 H new ATOM 0 HB2 MET A 38 2.162 1.829 -0.207 1.00 0.71 H new ATOM 0 HB3 MET A 38 0.944 2.871 -0.916 1.00 0.71 H new ATOM 0 HG2 MET A 38 0.456 0.102 0.235 1.00 0.68 H new ATOM 0 HG3 MET A 38 0.074 1.621 1.023 1.00 0.68 H new ATOM 0 HE1 MET A 38 -3.406 0.017 0.000 1.00 0.92 H new ATOM 0 HE2 MET A 38 -1.921 -0.876 0.406 1.00 0.92 H new ATOM 0 HE3 MET A 38 -2.384 0.558 1.353 1.00 0.92 H new ATOM 474 N ALA A 39 3.832 1.385 -2.610 1.00 0.58 N ATOM 475 CA ALA A 39 5.040 2.057 -3.075 1.00 0.68 C ATOM 476 C ALA A 39 5.262 1.833 -4.562 1.00 0.70 C ATOM 477 O ALA A 39 5.415 2.792 -5.324 1.00 0.91 O ATOM 478 CB ALA A 39 6.247 1.596 -2.276 1.00 0.69 C ATOM 0 H ALA A 39 4.003 0.516 -2.103 1.00 0.58 H new ATOM 0 HA ALA A 39 4.908 3.128 -2.918 1.00 0.68 H new ATOM 0 HB1 ALA A 39 7.139 2.108 -2.637 1.00 0.69 H new ATOM 0 HB2 ALA A 39 6.096 1.829 -1.222 1.00 0.69 H new ATOM 0 HB3 ALA A 39 6.373 0.520 -2.395 1.00 0.69 H new ATOM 484 N CYS A 40 5.282 0.578 -4.988 1.00 0.62 N ATOM 485 CA CYS A 40 5.410 0.289 -6.399 1.00 0.68 C ATOM 486 C CYS A 40 4.042 -0.085 -6.959 1.00 0.75 C ATOM 487 O CYS A 40 3.289 0.787 -7.399 1.00 1.38 O ATOM 488 CB CYS A 40 6.470 -0.799 -6.666 1.00 0.67 C ATOM 489 SG CYS A 40 6.156 -2.433 -5.900 1.00 0.71 S ATOM 0 H CYS A 40 5.212 -0.241 -4.384 1.00 0.62 H new ATOM 0 HA CYS A 40 5.764 1.181 -6.916 1.00 0.68 H new ATOM 0 HB2 CYS A 40 6.557 -0.936 -7.744 1.00 0.67 H new ATOM 0 HB3 CYS A 40 7.434 -0.433 -6.312 1.00 0.67 H new ATOM 0 HG CYS A 40 5.692 -2.266 -4.697 1.00 0.71 H new ATOM 494 N ARG A 41 3.733 -1.375 -6.902 1.00 0.60 N ATOM 495 CA ARG A 41 2.396 -1.901 -7.187 1.00 0.61 C ATOM 496 C ARG A 41 2.431 -3.428 -7.224 1.00 0.53 C ATOM 497 O ARG A 41 1.556 -4.066 -7.812 1.00 0.68 O ATOM 498 CB ARG A 41 1.826 -1.356 -8.505 1.00 0.78 C ATOM 499 CG ARG A 41 0.351 -0.978 -8.412 1.00 1.14 C ATOM 500 CD ARG A 41 0.111 0.053 -7.313 1.00 1.17 C ATOM 501 NE ARG A 41 -1.303 0.431 -7.187 1.00 1.62 N ATOM 502 CZ ARG A 41 -1.910 0.698 -6.022 1.00 1.99 C ATOM 503 NH1 ARG A 41 -1.254 0.572 -4.872 1.00 2.00 N ATOM 504 NH2 ARG A 41 -3.185 1.072 -6.013 1.00 2.78 N ATOM 0 H ARG A 41 4.409 -2.097 -6.654 1.00 0.60 H new ATOM 0 HA ARG A 41 1.737 -1.568 -6.385 1.00 0.61 H new ATOM 0 HB2 ARG A 41 2.400 -0.480 -8.807 1.00 0.78 H new ATOM 0 HB3 ARG A 41 1.954 -2.106 -9.286 1.00 0.78 H new ATOM 0 HG2 ARG A 41 0.015 -0.578 -9.369 1.00 1.14 H new ATOM 0 HG3 ARG A 41 -0.243 -1.870 -8.213 1.00 1.14 H new ATOM 0 HD2 ARG A 41 0.461 -0.348 -6.362 1.00 1.17 H new ATOM 0 HD3 ARG A 41 0.704 0.944 -7.521 1.00 1.17 H new ATOM 0 HE ARG A 41 -1.858 0.494 -8.040 1.00 1.62 H new ATOM 0 HH11 ARG A 41 -0.280 0.270 -4.871 1.00 2.00 H new ATOM 0 HH12 ARG A 41 -1.725 0.778 -3.991 1.00 2.00 H new ATOM 0 HH21 ARG A 41 -3.698 1.155 -6.890 1.00 2.78 H new ATOM 0 HH22 ARG A 41 -3.650 1.276 -5.129 1.00 2.78 H new ATOM 518 N LYS A 42 3.449 -4.002 -6.586 1.00 0.43 N ATOM 519 CA LYS A 42 3.589 -5.447 -6.479 1.00 0.42 C ATOM 520 C LYS A 42 2.378 -6.033 -5.764 1.00 0.36 C ATOM 521 O LYS A 42 1.928 -5.484 -4.761 1.00 0.35 O ATOM 522 CB LYS A 42 4.871 -5.779 -5.700 1.00 0.46 C ATOM 523 CG LYS A 42 5.133 -7.265 -5.520 1.00 0.51 C ATOM 524 CD LYS A 42 5.535 -7.926 -6.824 1.00 1.00 C ATOM 525 CE LYS A 42 5.611 -9.434 -6.674 1.00 1.15 C ATOM 526 NZ LYS A 42 4.288 -10.020 -6.334 1.00 1.80 N ATOM 0 H LYS A 42 4.196 -3.478 -6.131 1.00 0.43 H new ATOM 0 HA LYS A 42 3.652 -5.880 -7.477 1.00 0.42 H new ATOM 0 HB2 LYS A 42 5.721 -5.333 -6.217 1.00 0.46 H new ATOM 0 HB3 LYS A 42 4.815 -5.311 -4.717 1.00 0.46 H new ATOM 0 HG2 LYS A 42 5.921 -7.409 -4.781 1.00 0.51 H new ATOM 0 HG3 LYS A 42 4.237 -7.748 -5.128 1.00 0.51 H new ATOM 0 HD2 LYS A 42 4.815 -7.671 -7.601 1.00 1.00 H new ATOM 0 HD3 LYS A 42 6.502 -7.541 -7.147 1.00 1.00 H new ATOM 0 HE2 LYS A 42 5.976 -9.874 -7.602 1.00 1.15 H new ATOM 0 HE3 LYS A 42 6.332 -9.686 -5.896 1.00 1.15 H new ATOM 0 HZ1 LYS A 42 4.287 -11.034 -6.567 1.00 1.80 H new ATOM 0 HZ2 LYS A 42 4.105 -9.898 -5.317 1.00 1.80 H new ATOM 0 HZ3 LYS A 42 3.545 -9.539 -6.880 1.00 1.80 H new ATOM 540 N ALA A 43 1.843 -7.126 -6.285 1.00 0.41 N ATOM 541 CA ALA A 43 0.704 -7.782 -5.664 1.00 0.42 C ATOM 542 C ALA A 43 1.125 -8.481 -4.380 1.00 0.39 C ATOM 543 O ALA A 43 2.031 -9.316 -4.391 1.00 0.54 O ATOM 544 CB ALA A 43 0.081 -8.778 -6.627 1.00 0.53 C ATOM 0 H ALA A 43 2.179 -7.577 -7.136 1.00 0.41 H new ATOM 0 HA ALA A 43 -0.039 -7.024 -5.416 1.00 0.42 H new ATOM 0 HB1 ALA A 43 -0.771 -9.262 -6.149 1.00 0.53 H new ATOM 0 HB2 ALA A 43 -0.254 -8.256 -7.524 1.00 0.53 H new ATOM 0 HB3 ALA A 43 0.820 -9.531 -6.900 1.00 0.53 H new ATOM 550 N LEU A 44 0.472 -8.136 -3.276 1.00 0.35 N ATOM 551 CA LEU A 44 0.789 -8.724 -1.983 1.00 0.34 C ATOM 552 C LEU A 44 -0.269 -9.721 -1.554 1.00 0.41 C ATOM 553 O LEU A 44 -1.466 -9.503 -1.737 1.00 0.47 O ATOM 554 CB LEU A 44 0.912 -7.662 -0.886 1.00 0.31 C ATOM 555 CG LEU A 44 2.298 -7.040 -0.697 1.00 0.25 C ATOM 556 CD1 LEU A 44 3.359 -8.121 -0.561 1.00 0.28 C ATOM 557 CD2 LEU A 44 2.638 -6.111 -1.842 1.00 0.27 C ATOM 0 H LEU A 44 -0.282 -7.450 -3.252 1.00 0.35 H new ATOM 0 HA LEU A 44 1.747 -9.228 -2.110 1.00 0.34 H new ATOM 0 HB2 LEU A 44 0.205 -6.862 -1.104 1.00 0.31 H new ATOM 0 HB3 LEU A 44 0.606 -8.110 0.060 1.00 0.31 H new ATOM 0 HG LEU A 44 2.278 -6.455 0.222 1.00 0.25 H new ATOM 0 HD11 LEU A 44 4.336 -7.657 -0.428 1.00 0.28 H new ATOM 0 HD12 LEU A 44 3.133 -8.746 0.303 1.00 0.28 H new ATOM 0 HD13 LEU A 44 3.369 -8.736 -1.461 1.00 0.28 H new ATOM 0 HD21 LEU A 44 3.628 -5.683 -1.682 1.00 0.27 H new ATOM 0 HD22 LEU A 44 2.631 -6.670 -2.778 1.00 0.27 H new ATOM 0 HD23 LEU A 44 1.900 -5.310 -1.892 1.00 0.27 H new ATOM 569 N ASP A 45 0.198 -10.814 -0.987 1.00 0.47 N ATOM 570 CA ASP A 45 -0.656 -11.747 -0.281 1.00 0.57 C ATOM 571 C ASP A 45 -0.401 -11.574 1.206 1.00 0.55 C ATOM 572 O ASP A 45 0.641 -11.037 1.595 1.00 0.54 O ATOM 573 CB ASP A 45 -0.359 -13.190 -0.702 1.00 0.71 C ATOM 574 CG ASP A 45 -0.765 -13.482 -2.132 1.00 1.35 C ATOM 575 OD1 ASP A 45 0.019 -13.179 -3.053 1.00 2.17 O ATOM 576 OD2 ASP A 45 -1.867 -14.038 -2.339 1.00 1.65 O ATOM 0 H ASP A 45 1.182 -11.081 -1.003 1.00 0.47 H new ATOM 0 HA ASP A 45 -1.700 -11.545 -0.519 1.00 0.57 H new ATOM 0 HB2 ASP A 45 0.707 -13.385 -0.585 1.00 0.71 H new ATOM 0 HB3 ASP A 45 -0.883 -13.873 -0.034 1.00 0.71 H new ATOM 581 N SER A 46 -1.324 -12.042 2.034 1.00 0.66 N ATOM 582 CA SER A 46 -1.235 -11.848 3.480 1.00 0.71 C ATOM 583 C SER A 46 -0.031 -12.585 4.063 1.00 0.65 C ATOM 584 O SER A 46 0.348 -12.362 5.211 1.00 0.73 O ATOM 585 CB SER A 46 -2.526 -12.328 4.155 1.00 0.90 C ATOM 586 OG SER A 46 -2.508 -12.064 5.549 1.00 1.58 O ATOM 0 H SER A 46 -2.148 -12.561 1.730 1.00 0.66 H new ATOM 0 HA SER A 46 -1.104 -10.783 3.672 1.00 0.71 H new ATOM 0 HB2 SER A 46 -3.383 -11.832 3.700 1.00 0.90 H new ATOM 0 HB3 SER A 46 -2.651 -13.398 3.987 1.00 0.90 H new ATOM 0 HG SER A 46 -1.583 -11.937 5.846 1.00 1.58 H new ATOM 592 N THR A 47 0.566 -13.458 3.267 1.00 0.63 N ATOM 593 CA THR A 47 1.715 -14.225 3.702 1.00 0.71 C ATOM 594 C THR A 47 3.016 -13.609 3.172 1.00 0.63 C ATOM 595 O THR A 47 4.101 -14.156 3.369 1.00 0.85 O ATOM 596 CB THR A 47 1.597 -15.680 3.207 1.00 0.89 C ATOM 597 OG1 THR A 47 0.211 -16.053 3.149 1.00 1.60 O ATOM 598 CG2 THR A 47 2.344 -16.640 4.126 1.00 1.71 C ATOM 0 H THR A 47 0.269 -13.651 2.311 1.00 0.63 H new ATOM 0 HA THR A 47 1.739 -14.211 4.792 1.00 0.71 H new ATOM 0 HB THR A 47 2.044 -15.741 2.215 1.00 0.89 H new ATOM 0 HG1 THR A 47 0.134 -16.977 2.833 1.00 1.60 H new ATOM 0 HG21 THR A 47 2.242 -17.658 3.750 1.00 1.71 H new ATOM 0 HG22 THR A 47 3.399 -16.369 4.155 1.00 1.71 H new ATOM 0 HG23 THR A 47 1.926 -16.581 5.131 1.00 1.71 H new ATOM 606 N THR A 48 2.908 -12.464 2.498 1.00 0.46 N ATOM 607 CA THR A 48 4.071 -11.852 1.858 1.00 0.43 C ATOM 608 C THR A 48 4.213 -10.359 2.171 1.00 0.33 C ATOM 609 O THR A 48 5.306 -9.806 2.066 1.00 0.36 O ATOM 610 CB THR A 48 4.024 -12.042 0.329 1.00 0.50 C ATOM 611 OG1 THR A 48 2.757 -11.604 -0.179 1.00 0.51 O ATOM 612 CG2 THR A 48 4.253 -13.499 -0.049 1.00 0.66 C ATOM 0 H THR A 48 2.037 -11.947 2.382 1.00 0.46 H new ATOM 0 HA THR A 48 4.939 -12.364 2.272 1.00 0.43 H new ATOM 0 HB THR A 48 4.821 -11.443 -0.112 1.00 0.50 H new ATOM 0 HG1 THR A 48 2.193 -11.303 0.564 1.00 0.51 H new ATOM 0 HG21 THR A 48 4.215 -13.604 -1.133 1.00 0.66 H new ATOM 0 HG22 THR A 48 5.230 -13.819 0.312 1.00 0.66 H new ATOM 0 HG23 THR A 48 3.478 -14.118 0.403 1.00 0.66 H new ATOM 620 N VAL A 49 3.115 -9.709 2.543 1.00 0.33 N ATOM 621 CA VAL A 49 3.126 -8.264 2.780 1.00 0.30 C ATOM 622 C VAL A 49 3.972 -7.891 3.993 1.00 0.30 C ATOM 623 O VAL A 49 3.941 -8.565 5.025 1.00 0.36 O ATOM 624 CB VAL A 49 1.693 -7.702 2.946 1.00 0.35 C ATOM 625 CG1 VAL A 49 0.847 -8.624 3.813 1.00 0.46 C ATOM 626 CG2 VAL A 49 1.719 -6.301 3.540 1.00 0.51 C ATOM 0 H VAL A 49 2.209 -10.154 2.687 1.00 0.33 H new ATOM 0 HA VAL A 49 3.577 -7.812 1.897 1.00 0.30 H new ATOM 0 HB VAL A 49 1.243 -7.646 1.955 1.00 0.35 H new ATOM 0 HG11 VAL A 49 -0.155 -8.209 3.915 1.00 0.46 H new ATOM 0 HG12 VAL A 49 0.786 -9.607 3.347 1.00 0.46 H new ATOM 0 HG13 VAL A 49 1.304 -8.717 4.798 1.00 0.46 H new ATOM 0 HG21 VAL A 49 0.699 -5.931 3.645 1.00 0.51 H new ATOM 0 HG22 VAL A 49 2.197 -6.330 4.519 1.00 0.51 H new ATOM 0 HG23 VAL A 49 2.279 -5.637 2.882 1.00 0.51 H new ATOM 636 N ALA A 50 4.740 -6.821 3.847 1.00 0.29 N ATOM 637 CA ALA A 50 5.516 -6.280 4.946 1.00 0.34 C ATOM 638 C ALA A 50 4.860 -5.013 5.464 1.00 0.34 C ATOM 639 O ALA A 50 4.884 -3.971 4.803 1.00 0.36 O ATOM 640 CB ALA A 50 6.944 -6.000 4.501 1.00 0.38 C ATOM 0 H ALA A 50 4.840 -6.309 2.970 1.00 0.29 H new ATOM 0 HA ALA A 50 5.549 -7.014 5.752 1.00 0.34 H new ATOM 0 HB1 ALA A 50 7.513 -5.594 5.338 1.00 0.38 H new ATOM 0 HB2 ALA A 50 7.408 -6.926 4.162 1.00 0.38 H new ATOM 0 HB3 ALA A 50 6.936 -5.278 3.684 1.00 0.38 H new ATOM 646 N ALA A 51 4.261 -5.107 6.640 1.00 0.39 N ATOM 647 CA ALA A 51 3.569 -3.981 7.233 1.00 0.42 C ATOM 648 C ALA A 51 4.399 -3.335 8.333 1.00 0.48 C ATOM 649 O ALA A 51 5.278 -3.967 8.930 1.00 0.68 O ATOM 650 CB ALA A 51 2.223 -4.428 7.783 1.00 0.54 C ATOM 0 H ALA A 51 4.242 -5.957 7.203 1.00 0.39 H new ATOM 0 HA ALA A 51 3.410 -3.235 6.454 1.00 0.42 H new ATOM 0 HB1 ALA A 51 1.710 -3.575 8.227 1.00 0.54 H new ATOM 0 HB2 ALA A 51 1.617 -4.835 6.974 1.00 0.54 H new ATOM 0 HB3 ALA A 51 2.377 -5.194 8.543 1.00 0.54 H new ATOM 656 N HIS A 52 4.118 -2.070 8.580 1.00 0.56 N ATOM 657 CA HIS A 52 4.734 -1.320 9.662 1.00 0.64 C ATOM 658 C HIS A 52 3.725 -0.330 10.226 1.00 0.68 C ATOM 659 O HIS A 52 3.635 0.802 9.756 1.00 0.71 O ATOM 660 CB HIS A 52 5.982 -0.574 9.170 1.00 0.74 C ATOM 661 CG HIS A 52 6.586 0.339 10.199 1.00 0.93 C ATOM 662 ND1 HIS A 52 6.691 1.704 10.025 1.00 1.45 N ATOM 663 CD2 HIS A 52 7.114 0.080 11.416 1.00 1.28 C ATOM 664 CE1 HIS A 52 7.256 2.239 11.088 1.00 1.49 C ATOM 665 NE2 HIS A 52 7.524 1.277 11.951 1.00 1.32 N ATOM 0 H HIS A 52 3.450 -1.528 8.032 1.00 0.56 H new ATOM 0 HA HIS A 52 5.041 -2.017 10.442 1.00 0.64 H new ATOM 0 HB2 HIS A 52 6.731 -1.303 8.860 1.00 0.74 H new ATOM 0 HB3 HIS A 52 5.721 0.010 8.288 1.00 0.74 H new ATOM 0 HD1 HIS A 52 6.380 2.219 9.201 1.00 1.45 H new ATOM 0 HD2 HIS A 52 7.198 -0.890 11.882 1.00 1.28 H new ATOM 0 HE1 HIS A 52 7.465 3.289 11.230 1.00 1.49 H new ATOM 674 N GLU A 53 2.968 -0.780 11.217 1.00 0.82 N ATOM 675 CA GLU A 53 1.984 0.055 11.902 1.00 0.97 C ATOM 676 C GLU A 53 0.911 0.569 10.933 1.00 0.94 C ATOM 677 O GLU A 53 -0.103 -0.095 10.716 1.00 1.26 O ATOM 678 CB GLU A 53 2.669 1.215 12.630 1.00 1.10 C ATOM 679 CG GLU A 53 3.655 0.757 13.695 1.00 1.47 C ATOM 680 CD GLU A 53 4.320 1.909 14.414 1.00 1.74 C ATOM 681 OE1 GLU A 53 5.370 2.387 13.936 1.00 2.36 O ATOM 682 OE2 GLU A 53 3.803 2.334 15.469 1.00 2.26 O ATOM 0 H GLU A 53 3.017 -1.735 11.571 1.00 0.82 H new ATOM 0 HA GLU A 53 1.483 -0.565 12.645 1.00 0.97 H new ATOM 0 HB2 GLU A 53 3.193 1.834 11.901 1.00 1.10 H new ATOM 0 HB3 GLU A 53 1.909 1.843 13.094 1.00 1.10 H new ATOM 0 HG2 GLU A 53 3.134 0.134 14.422 1.00 1.47 H new ATOM 0 HG3 GLU A 53 4.420 0.134 13.231 1.00 1.47 H new ATOM 689 N SER A 54 1.142 1.724 10.333 1.00 0.83 N ATOM 690 CA SER A 54 0.175 2.308 9.414 1.00 0.94 C ATOM 691 C SER A 54 0.615 2.114 7.968 1.00 0.85 C ATOM 692 O SER A 54 0.001 2.643 7.042 1.00 1.06 O ATOM 693 CB SER A 54 0.004 3.795 9.713 1.00 1.17 C ATOM 694 OG SER A 54 -0.402 3.994 11.057 1.00 1.85 O ATOM 0 H SER A 54 1.989 2.277 10.464 1.00 0.83 H new ATOM 0 HA SER A 54 -0.780 1.801 9.553 1.00 0.94 H new ATOM 0 HB2 SER A 54 0.943 4.318 9.531 1.00 1.17 H new ATOM 0 HB3 SER A 54 -0.736 4.224 9.037 1.00 1.17 H new ATOM 0 HG SER A 54 -0.504 4.953 11.229 1.00 1.85 H new ATOM 700 N GLU A 55 1.670 1.339 7.780 1.00 0.70 N ATOM 701 CA GLU A 55 2.253 1.163 6.459 1.00 0.72 C ATOM 702 C GLU A 55 2.186 -0.298 6.018 1.00 0.62 C ATOM 703 O GLU A 55 2.169 -1.203 6.847 1.00 0.87 O ATOM 704 CB GLU A 55 3.707 1.639 6.464 1.00 0.88 C ATOM 705 CG GLU A 55 3.876 3.071 6.946 1.00 1.09 C ATOM 706 CD GLU A 55 5.323 3.512 6.963 1.00 1.79 C ATOM 707 OE1 GLU A 55 6.093 3.013 7.817 1.00 2.50 O ATOM 708 OE2 GLU A 55 5.710 4.342 6.113 1.00 2.34 O ATOM 0 H GLU A 55 2.140 0.822 8.523 1.00 0.70 H new ATOM 0 HA GLU A 55 1.678 1.759 5.751 1.00 0.72 H new ATOM 0 HB2 GLU A 55 4.295 0.978 7.101 1.00 0.88 H new ATOM 0 HB3 GLU A 55 4.112 1.553 5.456 1.00 0.88 H new ATOM 0 HG2 GLU A 55 3.304 3.738 6.300 1.00 1.09 H new ATOM 0 HG3 GLU A 55 3.460 3.164 7.949 1.00 1.09 H new ATOM 715 N ILE A 56 2.125 -0.510 4.709 1.00 0.51 N ATOM 716 CA ILE A 56 2.163 -1.846 4.117 1.00 0.40 C ATOM 717 C ILE A 56 2.772 -1.763 2.721 1.00 0.36 C ATOM 718 O ILE A 56 2.348 -0.947 1.896 1.00 0.42 O ATOM 719 CB ILE A 56 0.756 -2.515 4.056 1.00 0.44 C ATOM 720 CG1 ILE A 56 0.554 -3.263 2.733 1.00 0.42 C ATOM 721 CG2 ILE A 56 -0.350 -1.497 4.262 1.00 0.59 C ATOM 722 CD1 ILE A 56 -0.800 -3.928 2.605 1.00 0.51 C ATOM 0 H ILE A 56 2.047 0.241 4.024 1.00 0.51 H new ATOM 0 HA ILE A 56 2.780 -2.475 4.758 1.00 0.40 H new ATOM 0 HB ILE A 56 0.707 -3.239 4.869 1.00 0.44 H new ATOM 0 HG12 ILE A 56 0.684 -2.563 1.908 1.00 0.42 H new ATOM 0 HG13 ILE A 56 1.331 -4.021 2.633 1.00 0.42 H new ATOM 0 HG21 ILE A 56 -1.318 -1.996 4.214 1.00 0.59 H new ATOM 0 HG22 ILE A 56 -0.233 -1.025 5.238 1.00 0.59 H new ATOM 0 HG23 ILE A 56 -0.295 -0.737 3.483 1.00 0.59 H new ATOM 0 HD11 ILE A 56 -0.866 -4.436 1.643 1.00 0.51 H new ATOM 0 HD12 ILE A 56 -0.926 -4.654 3.408 1.00 0.51 H new ATOM 0 HD13 ILE A 56 -1.584 -3.173 2.672 1.00 0.51 H new ATOM 734 N TYR A 57 3.793 -2.574 2.475 1.00 0.30 N ATOM 735 CA TYR A 57 4.459 -2.589 1.181 1.00 0.31 C ATOM 736 C TYR A 57 4.881 -3.996 0.823 1.00 0.25 C ATOM 737 O TYR A 57 4.753 -4.924 1.630 1.00 0.25 O ATOM 738 CB TYR A 57 5.714 -1.700 1.187 1.00 0.39 C ATOM 739 CG TYR A 57 5.496 -0.291 1.689 1.00 0.42 C ATOM 740 CD1 TYR A 57 5.030 0.700 0.836 1.00 1.06 C ATOM 741 CD2 TYR A 57 5.754 0.047 3.006 1.00 1.12 C ATOM 742 CE1 TYR A 57 4.828 1.991 1.284 1.00 1.11 C ATOM 743 CE2 TYR A 57 5.557 1.338 3.465 1.00 1.17 C ATOM 744 CZ TYR A 57 5.093 2.297 2.621 1.00 0.63 C ATOM 745 OH TYR A 57 4.905 3.593 3.047 1.00 0.76 O ATOM 0 H TYR A 57 4.177 -3.230 3.155 1.00 0.30 H new ATOM 0 HA TYR A 57 3.748 -2.207 0.449 1.00 0.31 H new ATOM 0 HB2 TYR A 57 6.475 -2.176 1.805 1.00 0.39 H new ATOM 0 HB3 TYR A 57 6.111 -1.651 0.173 1.00 0.39 H new ATOM 0 HD1 TYR A 57 4.822 0.458 -0.196 1.00 1.06 H new ATOM 0 HD2 TYR A 57 6.115 -0.709 3.687 1.00 1.12 H new ATOM 0 HE1 TYR A 57 4.470 2.754 0.609 1.00 1.11 H new ATOM 0 HE2 TYR A 57 5.772 1.583 4.495 1.00 1.17 H new ATOM 0 HH TYR A 57 5.202 3.678 3.977 1.00 0.76 H new ATOM 755 N CYS A 58 5.382 -4.154 -0.390 1.00 0.26 N ATOM 756 CA CYS A 58 6.029 -5.385 -0.770 1.00 0.27 C ATOM 757 C CYS A 58 7.387 -5.426 -0.083 1.00 0.28 C ATOM 758 O CYS A 58 7.955 -4.382 0.260 1.00 0.35 O ATOM 759 CB CYS A 58 6.183 -5.478 -2.296 1.00 0.46 C ATOM 760 SG CYS A 58 7.519 -4.455 -3.004 1.00 0.91 S ATOM 0 H CYS A 58 5.351 -3.444 -1.122 1.00 0.26 H new ATOM 0 HA CYS A 58 5.425 -6.238 -0.460 1.00 0.27 H new ATOM 0 HB2 CYS A 58 6.363 -6.519 -2.565 1.00 0.46 H new ATOM 0 HB3 CYS A 58 5.240 -5.187 -2.759 1.00 0.46 H new ATOM 0 HG CYS A 58 7.058 -3.777 -4.013 1.00 0.91 H new ATOM 765 N LYS A 59 7.902 -6.622 0.137 1.00 0.34 N ATOM 766 CA LYS A 59 9.174 -6.774 0.824 1.00 0.41 C ATOM 767 C LYS A 59 10.333 -6.286 -0.045 1.00 0.41 C ATOM 768 O LYS A 59 11.484 -6.251 0.401 1.00 0.48 O ATOM 769 CB LYS A 59 9.379 -8.224 1.260 1.00 0.55 C ATOM 770 CG LYS A 59 8.424 -8.642 2.370 1.00 0.64 C ATOM 771 CD LYS A 59 8.645 -10.080 2.813 1.00 0.87 C ATOM 772 CE LYS A 59 8.261 -11.069 1.724 1.00 1.30 C ATOM 773 NZ LYS A 59 8.298 -12.471 2.213 1.00 1.96 N ATOM 0 H LYS A 59 7.463 -7.498 -0.147 1.00 0.34 H new ATOM 0 HA LYS A 59 9.153 -6.152 1.719 1.00 0.41 H new ATOM 0 HB2 LYS A 59 9.242 -8.881 0.401 1.00 0.55 H new ATOM 0 HB3 LYS A 59 10.406 -8.355 1.601 1.00 0.55 H new ATOM 0 HG2 LYS A 59 8.551 -7.978 3.225 1.00 0.64 H new ATOM 0 HG3 LYS A 59 7.397 -8.525 2.025 1.00 0.64 H new ATOM 0 HD2 LYS A 59 9.692 -10.222 3.080 1.00 0.87 H new ATOM 0 HD3 LYS A 59 8.057 -10.279 3.709 1.00 0.87 H new ATOM 0 HE2 LYS A 59 7.260 -10.838 1.360 1.00 1.30 H new ATOM 0 HE3 LYS A 59 8.941 -10.961 0.879 1.00 1.30 H new ATOM 0 HZ1 LYS A 59 8.030 -13.115 1.442 1.00 1.96 H new ATOM 0 HZ2 LYS A 59 9.259 -12.700 2.537 1.00 1.96 H new ATOM 0 HZ3 LYS A 59 7.631 -12.581 3.003 1.00 1.96 H new ATOM 787 N VAL A 60 10.019 -5.890 -1.274 1.00 0.44 N ATOM 788 CA VAL A 60 10.999 -5.280 -2.156 1.00 0.52 C ATOM 789 C VAL A 60 11.190 -3.815 -1.775 1.00 0.48 C ATOM 790 O VAL A 60 12.312 -3.381 -1.525 1.00 0.52 O ATOM 791 CB VAL A 60 10.588 -5.382 -3.641 1.00 0.62 C ATOM 792 CG1 VAL A 60 11.656 -4.768 -4.538 1.00 0.85 C ATOM 793 CG2 VAL A 60 10.329 -6.832 -4.025 1.00 0.78 C ATOM 0 H VAL A 60 9.088 -5.983 -1.680 1.00 0.44 H new ATOM 0 HA VAL A 60 11.936 -5.825 -2.036 1.00 0.52 H new ATOM 0 HB VAL A 60 9.664 -4.821 -3.781 1.00 0.62 H new ATOM 0 HG11 VAL A 60 11.347 -4.850 -5.580 1.00 0.85 H new ATOM 0 HG12 VAL A 60 11.788 -3.717 -4.280 1.00 0.85 H new ATOM 0 HG13 VAL A 60 12.598 -5.297 -4.396 1.00 0.85 H new ATOM 0 HG21 VAL A 60 10.041 -6.884 -5.075 1.00 0.78 H new ATOM 0 HG22 VAL A 60 11.235 -7.417 -3.868 1.00 0.78 H new ATOM 0 HG23 VAL A 60 9.526 -7.234 -3.408 1.00 0.78 H new ATOM 803 N CYS A 61 10.086 -3.064 -1.702 1.00 0.44 N ATOM 804 CA CYS A 61 10.139 -1.665 -1.282 1.00 0.46 C ATOM 805 C CYS A 61 10.530 -1.551 0.185 1.00 0.43 C ATOM 806 O CYS A 61 11.152 -0.571 0.594 1.00 0.49 O ATOM 807 CB CYS A 61 8.811 -0.952 -1.526 1.00 0.49 C ATOM 808 SG CYS A 61 8.338 -0.831 -3.281 1.00 0.64 S ATOM 0 H CYS A 61 9.150 -3.402 -1.928 1.00 0.44 H new ATOM 0 HA CYS A 61 10.902 -1.177 -1.889 1.00 0.46 H new ATOM 0 HB2 CYS A 61 8.024 -1.478 -0.985 1.00 0.49 H new ATOM 0 HB3 CYS A 61 8.869 0.053 -1.107 1.00 0.49 H new ATOM 0 HG CYS A 61 7.080 -1.130 -3.413 1.00 0.64 H new ATOM 813 N TYR A 62 10.145 -2.540 0.978 1.00 0.38 N ATOM 814 CA TYR A 62 10.532 -2.574 2.379 1.00 0.42 C ATOM 815 C TYR A 62 12.058 -2.571 2.492 1.00 0.48 C ATOM 816 O TYR A 62 12.638 -1.685 3.117 1.00 0.55 O ATOM 817 CB TYR A 62 9.944 -3.809 3.067 1.00 0.46 C ATOM 818 CG TYR A 62 9.950 -3.731 4.580 1.00 0.54 C ATOM 819 CD1 TYR A 62 8.900 -3.143 5.275 1.00 0.60 C ATOM 820 CD2 TYR A 62 11.017 -4.238 5.311 1.00 0.65 C ATOM 821 CE1 TYR A 62 8.914 -3.067 6.655 1.00 0.73 C ATOM 822 CE2 TYR A 62 11.039 -4.165 6.690 1.00 0.77 C ATOM 823 CZ TYR A 62 9.933 -3.598 7.358 1.00 0.80 C ATOM 824 OH TYR A 62 10.007 -3.503 8.733 1.00 0.94 O ATOM 0 H TYR A 62 9.568 -3.325 0.677 1.00 0.38 H new ATOM 0 HA TYR A 62 10.139 -1.688 2.878 1.00 0.42 H new ATOM 0 HB2 TYR A 62 8.919 -3.950 2.724 1.00 0.46 H new ATOM 0 HB3 TYR A 62 10.508 -4.689 2.756 1.00 0.46 H new ATOM 0 HD1 TYR A 62 8.060 -2.739 4.729 1.00 0.60 H new ATOM 0 HD2 TYR A 62 11.845 -4.698 4.791 1.00 0.65 H new ATOM 0 HE1 TYR A 62 8.102 -2.578 7.173 1.00 0.73 H new ATOM 0 HE2 TYR A 62 11.887 -4.535 7.247 1.00 0.77 H new ATOM 0 HH TYR A 62 10.819 -3.952 9.049 1.00 0.94 H new ATOM 834 N GLY A 63 12.705 -3.542 1.850 1.00 0.51 N ATOM 835 CA GLY A 63 14.160 -3.585 1.840 1.00 0.62 C ATOM 836 C GLY A 63 14.757 -2.432 1.051 1.00 0.64 C ATOM 837 O GLY A 63 15.909 -2.060 1.247 1.00 0.80 O ATOM 0 H GLY A 63 12.250 -4.298 1.338 1.00 0.51 H new ATOM 0 HA2 GLY A 63 14.531 -3.554 2.865 1.00 0.62 H new ATOM 0 HA3 GLY A 63 14.492 -4.530 1.409 1.00 0.62 H new ATOM 841 N ARG A 64 13.952 -1.874 0.159 1.00 0.60 N ATOM 842 CA ARG A 64 14.353 -0.746 -0.673 1.00 0.68 C ATOM 843 C ARG A 64 14.526 0.521 0.161 1.00 0.71 C ATOM 844 O ARG A 64 15.562 1.173 0.093 1.00 0.84 O ATOM 845 CB ARG A 64 13.307 -0.543 -1.774 1.00 0.73 C ATOM 846 CG ARG A 64 13.326 0.816 -2.450 1.00 1.17 C ATOM 847 CD ARG A 64 12.146 0.946 -3.404 1.00 1.29 C ATOM 848 NE ARG A 64 11.883 2.332 -3.781 1.00 1.76 N ATOM 849 CZ ARG A 64 10.661 2.835 -3.942 1.00 2.22 C ATOM 850 NH1 ARG A 64 9.588 2.064 -3.794 1.00 2.24 N ATOM 851 NH2 ARG A 64 10.507 4.112 -4.264 1.00 3.11 N ATOM 0 H ARG A 64 12.997 -2.191 -0.010 1.00 0.60 H new ATOM 0 HA ARG A 64 15.319 -0.962 -1.129 1.00 0.68 H new ATOM 0 HB2 ARG A 64 13.452 -1.310 -2.535 1.00 0.73 H new ATOM 0 HB3 ARG A 64 12.318 -0.702 -1.345 1.00 0.73 H new ATOM 0 HG2 ARG A 64 13.284 1.605 -1.699 1.00 1.17 H new ATOM 0 HG3 ARG A 64 14.260 0.946 -2.996 1.00 1.17 H new ATOM 0 HD2 ARG A 64 12.342 0.359 -4.302 1.00 1.29 H new ATOM 0 HD3 ARG A 64 11.256 0.525 -2.936 1.00 1.29 H new ATOM 0 HE ARG A 64 12.681 2.950 -3.929 1.00 1.76 H new ATOM 0 HH11 ARG A 64 9.697 1.078 -3.555 1.00 2.24 H new ATOM 0 HH12 ARG A 64 8.656 2.458 -3.919 1.00 2.24 H new ATOM 0 HH21 ARG A 64 11.325 4.709 -4.388 1.00 3.11 H new ATOM 0 HH22 ARG A 64 9.571 4.498 -4.387 1.00 3.11 H new ATOM 865 N ARG A 65 13.519 0.866 0.954 1.00 0.67 N ATOM 866 CA ARG A 65 13.586 2.081 1.757 1.00 0.77 C ATOM 867 C ARG A 65 14.381 1.840 3.041 1.00 0.83 C ATOM 868 O ARG A 65 14.711 2.776 3.762 1.00 0.97 O ATOM 869 CB ARG A 65 12.184 2.609 2.082 1.00 0.84 C ATOM 870 CG ARG A 65 11.478 1.852 3.190 1.00 1.33 C ATOM 871 CD ARG A 65 10.186 2.542 3.589 1.00 1.31 C ATOM 872 NE ARG A 65 9.702 2.073 4.883 1.00 1.86 N ATOM 873 CZ ARG A 65 8.637 2.573 5.506 1.00 2.08 C ATOM 874 NH1 ARG A 65 7.925 3.540 4.940 1.00 1.79 N ATOM 875 NH2 ARG A 65 8.298 2.118 6.707 1.00 2.98 N ATOM 0 H ARG A 65 12.657 0.330 1.058 1.00 0.67 H new ATOM 0 HA ARG A 65 14.103 2.840 1.169 1.00 0.77 H new ATOM 0 HB2 ARG A 65 12.260 3.659 2.365 1.00 0.84 H new ATOM 0 HB3 ARG A 65 11.573 2.565 1.180 1.00 0.84 H new ATOM 0 HG2 ARG A 65 11.264 0.835 2.860 1.00 1.33 H new ATOM 0 HG3 ARG A 65 12.135 1.774 4.057 1.00 1.33 H new ATOM 0 HD2 ARG A 65 10.346 3.619 3.629 1.00 1.31 H new ATOM 0 HD3 ARG A 65 9.426 2.360 2.829 1.00 1.31 H new ATOM 0 HE ARG A 65 10.211 1.315 5.338 1.00 1.86 H new ATOM 0 HH11 ARG A 65 8.193 3.902 4.025 1.00 1.79 H new ATOM 0 HH12 ARG A 65 7.110 3.921 5.420 1.00 1.79 H new ATOM 0 HH21 ARG A 65 8.853 1.387 7.151 1.00 2.98 H new ATOM 0 HH22 ARG A 65 7.482 2.500 7.186 1.00 2.98 H new ATOM 889 N TYR A 66 14.675 0.580 3.333 1.00 0.82 N ATOM 890 CA TYR A 66 15.518 0.246 4.472 1.00 0.96 C ATOM 891 C TYR A 66 16.887 -0.227 3.998 1.00 1.07 C ATOM 892 O TYR A 66 17.606 -0.919 4.722 1.00 1.35 O ATOM 893 CB TYR A 66 14.859 -0.827 5.349 1.00 1.04 C ATOM 894 CG TYR A 66 13.712 -0.313 6.195 1.00 1.07 C ATOM 895 CD1 TYR A 66 13.954 0.378 7.376 1.00 1.59 C ATOM 896 CD2 TYR A 66 12.393 -0.516 5.817 1.00 1.43 C ATOM 897 CE1 TYR A 66 12.914 0.850 8.153 1.00 1.71 C ATOM 898 CE2 TYR A 66 11.349 -0.048 6.589 1.00 1.50 C ATOM 899 CZ TYR A 66 11.612 0.633 7.755 1.00 1.32 C ATOM 900 OH TYR A 66 10.570 1.105 8.520 1.00 1.50 O ATOM 0 H TYR A 66 14.344 -0.224 2.800 1.00 0.82 H new ATOM 0 HA TYR A 66 15.645 1.146 5.074 1.00 0.96 H new ATOM 0 HB2 TYR A 66 14.493 -1.630 4.709 1.00 1.04 H new ATOM 0 HB3 TYR A 66 15.615 -1.260 6.004 1.00 1.04 H new ATOM 0 HD1 TYR A 66 14.973 0.549 7.692 1.00 1.59 H new ATOM 0 HD2 TYR A 66 12.179 -1.050 4.903 1.00 1.43 H new ATOM 0 HE1 TYR A 66 13.120 1.386 9.068 1.00 1.71 H new ATOM 0 HE2 TYR A 66 10.328 -0.216 6.279 1.00 1.50 H new ATOM 0 HH TYR A 66 10.851 1.917 8.990 1.00 1.50 H new