USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 364 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 17 THR OG1 : rot 180:sc= 0.0675 USER MOD Set 1.2: A 33 ASN : amide:sc= -1.35! C(o=-0.89!,f=-9!) USER MOD Set 1.3: A 36 ASN : amide:sc= 0.395 K(o=-0.89,f=-1.7) USER MOD Set 2.1: A 26 SER OG : rot -42:sc= 0.0896 USER MOD Set 2.2: A 51 SER OG : rot 180:sc= -0.0042 USER MOD Set 3.1: A 11 TYR OH : rot 15:sc= -1.3 USER MOD Set 3.2: A 13 LYS NZ :NH3+ -167:sc= 0.245 (180deg=0.211) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 41:sc= 0.954 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -3.54! C(o=-3.5!,f=-4.4!) USER MOD Single : A 29 LYS NZ :NH3+ 157:sc=-0.00889 (180deg=-0.17) USER MOD Single : A 30 THR OG1 : rot 22:sc= 1.55 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.826 USER MOD Single : A 34 LYS NZ :NH3+ -163:sc= -1.79 (180deg=-2.36) USER MOD Single : A 39 ASN : amide:sc= -3.8 K(o=-3.8,f=-9.7!) USER MOD Single : A 44 SER OG : rot -87:sc= 0.763 USER MOD Single : A 45 ASN : amide:sc= -0.638 X(o=-0.64,f=-0.19) USER MOD Single : A 47 THR OG1 : rot -42:sc= 0.0421 USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.101 USER MOD Single : A 52 HIS : no HE2:sc= -7.27! C(o=-7.3!,f=-8.4!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 6.736 7.387 0.562 1.00 0.00 N ATOM 59 CA SER A 5 5.712 7.074 -0.473 1.00 0.00 C ATOM 60 C SER A 5 5.803 5.593 -0.847 1.00 0.00 C ATOM 61 O SER A 5 6.739 4.910 -0.480 1.00 0.00 O ATOM 62 CB SER A 5 5.966 7.930 -1.715 1.00 0.00 C ATOM 63 OG SER A 5 4.757 8.057 -2.453 1.00 0.00 O ATOM 0 HA SER A 5 4.718 7.289 -0.080 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.333 8.914 -1.424 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.737 7.473 -2.335 1.00 0.00 H new ATOM 0 HG SER A 5 4.916 8.606 -3.249 1.00 0.00 H new ATOM 69 N VAL A 6 4.842 5.090 -1.572 1.00 0.00 N ATOM 70 CA VAL A 6 4.884 3.654 -1.964 1.00 0.00 C ATOM 71 C VAL A 6 4.791 3.532 -3.486 1.00 0.00 C ATOM 72 O VAL A 6 4.251 4.388 -4.157 1.00 0.00 O ATOM 73 CB VAL A 6 3.710 2.908 -1.325 1.00 0.00 C ATOM 74 CG1 VAL A 6 3.970 1.400 -1.386 1.00 0.00 C ATOM 75 CG2 VAL A 6 3.564 3.338 0.135 1.00 0.00 C ATOM 0 H VAL A 6 4.032 5.610 -1.909 1.00 0.00 H new ATOM 0 HA VAL A 6 5.822 3.219 -1.620 1.00 0.00 H new ATOM 0 HB VAL A 6 2.794 3.143 -1.867 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.134 0.868 -0.931 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.074 1.091 -2.426 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.887 1.167 -0.844 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.728 2.806 0.589 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.480 3.103 0.677 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.380 4.411 0.181 1.00 0.00 H new ATOM 85 N ASP A 7 5.308 2.467 -4.034 1.00 0.00 N ATOM 86 CA ASP A 7 5.244 2.279 -5.510 1.00 0.00 C ATOM 87 C ASP A 7 4.280 1.134 -5.819 1.00 0.00 C ATOM 88 O ASP A 7 4.394 0.055 -5.272 1.00 0.00 O ATOM 89 CB ASP A 7 6.636 1.933 -6.042 1.00 0.00 C ATOM 90 CG ASP A 7 6.525 1.449 -7.489 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.542 1.781 -8.130 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.425 0.754 -7.931 1.00 0.00 O ATOM 0 H ASP A 7 5.773 1.717 -3.522 1.00 0.00 H new ATOM 0 HA ASP A 7 4.896 3.196 -5.986 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.285 2.807 -5.989 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.091 1.160 -5.423 1.00 0.00 H new ATOM 97 N CYS A 8 3.325 1.354 -6.679 1.00 0.00 N ATOM 98 CA CYS A 8 2.361 0.264 -6.994 1.00 0.00 C ATOM 99 C CYS A 8 1.946 0.333 -8.467 1.00 0.00 C ATOM 100 O CYS A 8 0.779 0.255 -8.796 1.00 0.00 O ATOM 101 CB CYS A 8 1.122 0.412 -6.108 1.00 0.00 C ATOM 102 SG CYS A 8 1.628 0.933 -4.448 1.00 0.00 S ATOM 0 H CYS A 8 3.171 2.233 -7.173 1.00 0.00 H new ATOM 0 HA CYS A 8 2.838 -0.698 -6.806 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.439 1.144 -6.538 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.584 -0.534 -6.056 1.00 0.00 H new ATOM 107 N SER A 9 2.889 0.476 -9.356 1.00 0.00 N ATOM 108 CA SER A 9 2.543 0.545 -10.804 1.00 0.00 C ATOM 109 C SER A 9 2.566 -0.862 -11.405 1.00 0.00 C ATOM 110 O SER A 9 2.570 -1.037 -12.607 1.00 0.00 O ATOM 111 CB SER A 9 3.557 1.436 -11.522 1.00 0.00 C ATOM 112 OG SER A 9 3.975 0.809 -12.728 1.00 0.00 O ATOM 0 H SER A 9 3.884 0.548 -9.143 1.00 0.00 H new ATOM 0 HA SER A 9 1.544 0.965 -10.924 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.112 2.407 -11.741 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.417 1.617 -10.878 1.00 0.00 H new ATOM 0 HG SER A 9 3.203 0.394 -13.165 1.00 0.00 H new ATOM 118 N GLU A 10 2.584 -1.865 -10.575 1.00 0.00 N ATOM 119 CA GLU A 10 2.614 -3.264 -11.093 1.00 0.00 C ATOM 120 C GLU A 10 1.508 -4.091 -10.431 1.00 0.00 C ATOM 121 O GLU A 10 1.323 -5.253 -10.733 1.00 0.00 O ATOM 122 CB GLU A 10 3.973 -3.887 -10.774 1.00 0.00 C ATOM 123 CG GLU A 10 4.155 -3.971 -9.257 1.00 0.00 C ATOM 124 CD GLU A 10 5.239 -2.985 -8.817 1.00 0.00 C ATOM 125 OE1 GLU A 10 4.954 -1.800 -8.776 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.336 -3.432 -8.528 1.00 0.00 O ATOM 0 H GLU A 10 2.579 -1.779 -9.559 1.00 0.00 H new ATOM 0 HA GLU A 10 2.454 -3.253 -12.171 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.041 -4.882 -11.214 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.771 -3.289 -11.214 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.215 -3.743 -8.754 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.432 -4.985 -8.969 1.00 0.00 H new ATOM 133 N TYR A 11 0.776 -3.502 -9.528 1.00 0.00 N ATOM 134 CA TYR A 11 -0.307 -4.232 -8.839 1.00 0.00 C ATOM 135 C TYR A 11 -1.541 -4.285 -9.753 1.00 0.00 C ATOM 136 O TYR A 11 -1.640 -3.529 -10.700 1.00 0.00 O ATOM 137 CB TYR A 11 -0.596 -3.494 -7.528 1.00 0.00 C ATOM 138 CG TYR A 11 0.611 -3.651 -6.632 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.662 -2.735 -6.727 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.692 -4.716 -5.725 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.793 -2.875 -5.913 1.00 0.00 C ATOM 142 CE2 TYR A 11 1.826 -4.860 -4.913 1.00 0.00 C ATOM 143 CZ TYR A 11 2.874 -3.939 -5.007 1.00 0.00 C ATOM 144 OH TYR A 11 3.989 -4.081 -4.207 1.00 0.00 O ATOM 0 H TYR A 11 0.889 -2.531 -9.238 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.025 -5.261 -8.614 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.795 -2.439 -7.719 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.484 -3.904 -7.047 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.602 -1.917 -7.430 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.119 -5.426 -5.651 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.602 -2.163 -5.984 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.890 -5.682 -4.215 1.00 0.00 H new ATOM 0 HH TYR A 11 4.508 -3.250 -4.218 1.00 0.00 H new ATOM 154 N PRO A 12 -2.418 -5.210 -9.467 1.00 0.00 N ATOM 155 CA PRO A 12 -2.276 -6.115 -8.315 1.00 0.00 C ATOM 156 C PRO A 12 -1.223 -7.195 -8.574 1.00 0.00 C ATOM 157 O PRO A 12 -0.986 -7.601 -9.694 1.00 0.00 O ATOM 158 CB PRO A 12 -3.669 -6.730 -8.166 1.00 0.00 C ATOM 159 CG PRO A 12 -4.353 -6.598 -9.549 1.00 0.00 C ATOM 160 CD PRO A 12 -3.618 -5.465 -10.290 1.00 0.00 C ATOM 0 HA PRO A 12 -1.941 -5.597 -7.417 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.602 -7.775 -7.864 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.243 -6.212 -7.398 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.288 -7.533 -10.106 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.412 -6.367 -9.438 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.349 -5.761 -11.304 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.241 -4.574 -10.373 1.00 0.00 H new ATOM 168 N LYS A 13 -0.589 -7.656 -7.529 1.00 0.00 N ATOM 169 CA LYS A 13 0.456 -8.707 -7.673 1.00 0.00 C ATOM 170 C LYS A 13 -0.153 -10.073 -7.336 1.00 0.00 C ATOM 171 O LYS A 13 -0.994 -10.173 -6.465 1.00 0.00 O ATOM 172 CB LYS A 13 1.593 -8.409 -6.690 1.00 0.00 C ATOM 173 CG LYS A 13 2.924 -8.331 -7.440 1.00 0.00 C ATOM 174 CD LYS A 13 4.027 -7.889 -6.475 1.00 0.00 C ATOM 175 CE LYS A 13 5.041 -7.022 -7.222 1.00 0.00 C ATOM 176 NZ LYS A 13 5.488 -5.908 -6.340 1.00 0.00 N ATOM 0 H LYS A 13 -0.754 -7.345 -6.572 1.00 0.00 H new ATOM 0 HA LYS A 13 0.837 -8.717 -8.694 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.401 -7.469 -6.173 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.640 -9.187 -5.928 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.169 -9.302 -7.870 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.847 -7.627 -8.268 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.596 -7.329 -5.645 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.523 -8.761 -6.048 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.897 -7.625 -7.526 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.593 -6.622 -8.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.999 -5.201 -6.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.660 -5.463 -5.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.118 -6.281 -5.602 1.00 0.00 H new ATOM 190 N PRO A 14 0.296 -11.091 -8.032 1.00 0.00 N ATOM 191 CA PRO A 14 -0.182 -12.473 -7.819 1.00 0.00 C ATOM 192 C PRO A 14 0.478 -13.089 -6.582 1.00 0.00 C ATOM 193 O PRO A 14 0.423 -14.284 -6.361 1.00 0.00 O ATOM 194 CB PRO A 14 0.252 -13.200 -9.094 1.00 0.00 C ATOM 195 CG PRO A 14 1.418 -12.377 -9.689 1.00 0.00 C ATOM 196 CD PRO A 14 1.306 -10.958 -9.104 1.00 0.00 C ATOM 0 HA PRO A 14 -1.256 -12.533 -7.644 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.569 -14.219 -8.872 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.574 -13.271 -9.801 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.378 -12.826 -9.433 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.358 -12.352 -10.777 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.262 -10.612 -8.711 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.993 -10.238 -9.860 1.00 0.00 H new ATOM 204 N ALA A 15 1.096 -12.277 -5.777 1.00 0.00 N ATOM 205 CA ALA A 15 1.764 -12.784 -4.548 1.00 0.00 C ATOM 206 C ALA A 15 2.233 -11.588 -3.716 1.00 0.00 C ATOM 207 O ALA A 15 3.176 -10.907 -4.070 1.00 0.00 O ATOM 208 CB ALA A 15 2.968 -13.645 -4.937 1.00 0.00 C ATOM 0 H ALA A 15 1.169 -11.270 -5.919 1.00 0.00 H new ATOM 0 HA ALA A 15 1.067 -13.389 -3.968 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.456 -14.016 -4.036 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.632 -14.488 -5.541 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.674 -13.045 -5.512 1.00 0.00 H new ATOM 214 N CYS A 16 1.576 -11.315 -2.620 1.00 0.00 N ATOM 215 CA CYS A 16 1.982 -10.151 -1.781 1.00 0.00 C ATOM 216 C CYS A 16 3.191 -10.525 -0.927 1.00 0.00 C ATOM 217 O CYS A 16 3.233 -11.576 -0.318 1.00 0.00 O ATOM 218 CB CYS A 16 0.820 -9.743 -0.868 1.00 0.00 C ATOM 219 SG CYS A 16 -0.485 -8.992 -1.868 1.00 0.00 S ATOM 0 H CYS A 16 0.778 -11.846 -2.271 1.00 0.00 H new ATOM 0 HA CYS A 16 2.244 -9.317 -2.432 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.434 -10.614 -0.339 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.166 -9.039 -0.111 1.00 0.00 H new ATOM 224 N THR A 17 4.175 -9.670 -0.873 1.00 0.00 N ATOM 225 CA THR A 17 5.378 -9.975 -0.052 1.00 0.00 C ATOM 226 C THR A 17 4.928 -10.435 1.333 1.00 0.00 C ATOM 227 O THR A 17 3.754 -10.425 1.645 1.00 0.00 O ATOM 228 CB THR A 17 6.238 -8.716 0.083 1.00 0.00 C ATOM 229 OG1 THR A 17 5.421 -7.566 -0.084 1.00 0.00 O ATOM 230 CG2 THR A 17 7.334 -8.726 -0.983 1.00 0.00 C ATOM 0 H THR A 17 4.197 -8.775 -1.362 1.00 0.00 H new ATOM 0 HA THR A 17 5.963 -10.760 -0.531 1.00 0.00 H new ATOM 0 HB THR A 17 6.698 -8.695 1.071 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.970 -6.759 0.004 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.945 -7.829 -0.885 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.961 -9.608 -0.852 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.878 -8.748 -1.973 1.00 0.00 H new ATOM 238 N LEU A 18 5.843 -10.840 2.166 1.00 0.00 N ATOM 239 CA LEU A 18 5.446 -11.298 3.525 1.00 0.00 C ATOM 240 C LEU A 18 5.795 -10.220 4.552 1.00 0.00 C ATOM 241 O LEU A 18 5.164 -10.115 5.586 1.00 0.00 O ATOM 242 CB LEU A 18 6.184 -12.593 3.870 1.00 0.00 C ATOM 243 CG LEU A 18 7.688 -12.325 3.939 1.00 0.00 C ATOM 244 CD1 LEU A 18 8.095 -12.060 5.390 1.00 0.00 C ATOM 245 CD2 LEU A 18 8.448 -13.546 3.414 1.00 0.00 C ATOM 0 H LEU A 18 6.843 -10.874 1.967 1.00 0.00 H new ATOM 0 HA LEU A 18 4.372 -11.481 3.543 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.830 -12.982 4.825 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.974 -13.354 3.118 1.00 0.00 H new ATOM 0 HG LEU A 18 7.929 -11.454 3.329 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.167 -11.869 5.438 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.555 -11.192 5.767 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.854 -12.930 6.000 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.520 -13.356 3.463 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.206 -14.416 4.025 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.160 -13.737 2.380 1.00 0.00 H new ATOM 257 N GLU A 19 6.786 -9.414 4.279 1.00 0.00 N ATOM 258 CA GLU A 19 7.155 -8.342 5.247 1.00 0.00 C ATOM 259 C GLU A 19 5.875 -7.660 5.728 1.00 0.00 C ATOM 260 O GLU A 19 4.972 -7.407 4.956 1.00 0.00 O ATOM 261 CB GLU A 19 8.061 -7.316 4.562 1.00 0.00 C ATOM 262 CG GLU A 19 9.355 -7.996 4.111 1.00 0.00 C ATOM 263 CD GLU A 19 9.595 -7.704 2.628 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.632 -7.716 1.881 1.00 0.00 O ATOM 265 OE2 GLU A 19 10.736 -7.475 2.268 1.00 0.00 O ATOM 0 H GLU A 19 7.353 -9.451 3.432 1.00 0.00 H new ATOM 0 HA GLU A 19 7.689 -8.773 6.094 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.550 -6.879 3.704 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.287 -6.500 5.248 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.195 -7.634 4.704 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.289 -9.072 4.275 1.00 0.00 H new ATOM 272 N TYR A 20 5.775 -7.375 6.996 1.00 0.00 N ATOM 273 CA TYR A 20 4.535 -6.730 7.507 1.00 0.00 C ATOM 274 C TYR A 20 4.687 -5.208 7.507 1.00 0.00 C ATOM 275 O TYR A 20 5.066 -4.610 8.495 1.00 0.00 O ATOM 276 CB TYR A 20 4.254 -7.216 8.930 1.00 0.00 C ATOM 277 CG TYR A 20 2.878 -6.761 9.360 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.801 -6.829 8.465 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.679 -6.268 10.655 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.530 -6.405 8.865 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.405 -5.844 11.055 1.00 0.00 C ATOM 282 CZ TYR A 20 0.331 -5.913 10.159 1.00 0.00 C ATOM 283 OH TYR A 20 -0.923 -5.496 10.554 1.00 0.00 O ATOM 0 H TYR A 20 6.493 -7.559 7.696 1.00 0.00 H new ATOM 0 HA TYR A 20 3.704 -7.001 6.856 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.318 -8.303 8.973 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.007 -6.825 9.614 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.953 -7.209 7.466 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.508 -6.215 11.346 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.299 -6.457 8.174 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.251 -5.464 12.054 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.887 -5.184 11.482 1.00 0.00 H new ATOM 293 N ARG A 21 4.371 -4.576 6.410 1.00 0.00 N ATOM 294 CA ARG A 21 4.467 -3.092 6.342 1.00 0.00 C ATOM 295 C ARG A 21 3.048 -2.531 6.238 1.00 0.00 C ATOM 296 O ARG A 21 2.564 -2.262 5.157 1.00 0.00 O ATOM 297 CB ARG A 21 5.276 -2.681 5.110 1.00 0.00 C ATOM 298 CG ARG A 21 6.423 -3.670 4.897 1.00 0.00 C ATOM 299 CD ARG A 21 7.001 -3.486 3.494 1.00 0.00 C ATOM 300 NE ARG A 21 8.461 -3.781 3.515 1.00 0.00 N ATOM 301 CZ ARG A 21 9.163 -3.687 2.418 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.090 -4.626 1.513 1.00 0.00 N ATOM 303 NH2 ARG A 21 9.935 -2.653 2.226 1.00 0.00 N ATOM 0 H ARG A 21 4.049 -5.027 5.554 1.00 0.00 H new ATOM 0 HA ARG A 21 4.965 -2.704 7.231 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.633 -2.660 4.230 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.671 -1.673 5.241 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.199 -3.510 5.645 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.065 -4.692 5.023 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.496 -4.148 2.791 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.830 -2.466 3.150 1.00 0.00 H new ATOM 0 HE ARG A 21 8.913 -4.057 4.387 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.484 -5.433 1.663 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.638 -4.552 0.656 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.990 -1.919 2.932 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.484 -2.578 1.370 1.00 0.00 H new ATOM 317 N PRO A 22 2.414 -2.385 7.370 1.00 0.00 N ATOM 318 CA PRO A 22 1.030 -1.892 7.439 1.00 0.00 C ATOM 319 C PRO A 22 0.939 -0.437 7.017 1.00 0.00 C ATOM 320 O PRO A 22 1.302 0.441 7.760 1.00 0.00 O ATOM 321 CB PRO A 22 0.649 -2.068 8.915 1.00 0.00 C ATOM 322 CG PRO A 22 1.978 -2.159 9.694 1.00 0.00 C ATOM 323 CD PRO A 22 3.029 -2.655 8.686 1.00 0.00 C ATOM 0 HA PRO A 22 0.362 -2.429 6.766 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.049 -1.228 9.265 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.051 -2.968 9.058 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.258 -1.188 10.103 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.890 -2.846 10.536 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.975 -2.125 8.801 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.240 -3.716 8.818 1.00 0.00 H new ATOM 331 N LEU A 23 0.453 -0.163 5.833 1.00 0.00 N ATOM 332 CA LEU A 23 0.347 1.252 5.414 1.00 0.00 C ATOM 333 C LEU A 23 -1.093 1.715 5.613 1.00 0.00 C ATOM 334 O LEU A 23 -2.006 1.212 4.989 1.00 0.00 O ATOM 335 CB LEU A 23 0.723 1.381 3.941 1.00 0.00 C ATOM 336 CG LEU A 23 1.885 0.441 3.622 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.864 0.119 2.137 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.207 1.122 3.980 1.00 0.00 C ATOM 0 H LEU A 23 0.131 -0.852 5.153 1.00 0.00 H new ATOM 0 HA LEU A 23 1.023 1.866 6.010 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.135 1.140 3.314 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.003 2.410 3.716 1.00 0.00 H new ATOM 0 HG LEU A 23 1.787 -0.478 4.201 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.690 -0.552 1.898 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.920 -0.363 1.882 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.967 1.040 1.563 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.035 0.451 3.752 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.313 2.039 3.400 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.216 1.362 5.043 1.00 0.00 H new ATOM 350 N CYS A 24 -1.308 2.683 6.457 1.00 0.00 N ATOM 351 CA CYS A 24 -2.695 3.176 6.658 1.00 0.00 C ATOM 352 C CYS A 24 -3.017 4.062 5.474 1.00 0.00 C ATOM 353 O CYS A 24 -2.389 5.079 5.279 1.00 0.00 O ATOM 354 CB CYS A 24 -2.777 4.023 7.927 1.00 0.00 C ATOM 355 SG CYS A 24 -4.499 4.476 8.254 1.00 0.00 S ATOM 0 H CYS A 24 -0.590 3.150 7.011 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.387 2.338 6.748 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.371 3.468 8.772 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.170 4.922 7.815 1.00 0.00 H new ATOM 360 N GLY A 25 -3.957 3.699 4.657 1.00 0.00 N ATOM 361 CA GLY A 25 -4.228 4.571 3.495 1.00 0.00 C ATOM 362 C GLY A 25 -4.562 5.969 4.009 1.00 0.00 C ATOM 363 O GLY A 25 -4.365 6.268 5.166 1.00 0.00 O ATOM 0 H GLY A 25 -4.534 2.862 4.739 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.360 4.606 2.837 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.057 4.175 2.908 1.00 0.00 H new ATOM 367 N SER A 26 -5.081 6.822 3.177 1.00 0.00 N ATOM 368 CA SER A 26 -5.428 8.191 3.651 1.00 0.00 C ATOM 369 C SER A 26 -6.874 8.204 4.156 1.00 0.00 C ATOM 370 O SER A 26 -7.356 9.197 4.662 1.00 0.00 O ATOM 371 CB SER A 26 -5.279 9.184 2.499 1.00 0.00 C ATOM 372 OG SER A 26 -5.217 10.505 3.022 1.00 0.00 O ATOM 0 H SER A 26 -5.280 6.635 2.194 1.00 0.00 H new ATOM 0 HA SER A 26 -4.758 8.476 4.462 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.377 8.964 1.928 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.121 9.091 1.813 1.00 0.00 H new ATOM 0 HG SER A 26 -5.884 10.607 3.733 1.00 0.00 H new ATOM 378 N ASP A 27 -7.569 7.105 4.025 1.00 0.00 N ATOM 379 CA ASP A 27 -8.980 7.053 4.499 1.00 0.00 C ATOM 380 C ASP A 27 -9.021 6.405 5.883 1.00 0.00 C ATOM 381 O ASP A 27 -9.884 6.706 6.681 1.00 0.00 O ATOM 382 CB ASP A 27 -9.819 6.229 3.521 1.00 0.00 C ATOM 383 CG ASP A 27 -9.119 4.897 3.239 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.992 4.110 4.163 1.00 0.00 O ATOM 385 OD2 ASP A 27 -8.723 4.687 2.105 1.00 0.00 O ATOM 0 H ASP A 27 -7.219 6.242 3.610 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.385 8.063 4.556 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.810 6.049 3.938 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.960 6.781 2.592 1.00 0.00 H new ATOM 390 N ASN A 28 -8.081 5.521 6.151 1.00 0.00 N ATOM 391 CA ASN A 28 -7.993 4.807 7.473 1.00 0.00 C ATOM 392 C ASN A 28 -8.101 3.300 7.243 1.00 0.00 C ATOM 393 O ASN A 28 -8.606 2.571 8.074 1.00 0.00 O ATOM 394 CB ASN A 28 -9.105 5.245 8.430 1.00 0.00 C ATOM 395 CG ASN A 28 -8.939 4.525 9.770 1.00 0.00 C ATOM 396 OD1 ASN A 28 -8.014 4.799 10.509 1.00 0.00 O ATOM 397 ND2 ASN A 28 -9.803 3.611 10.116 1.00 0.00 N ATOM 0 H ASN A 28 -7.351 5.258 5.489 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.034 5.060 7.926 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.068 6.324 8.578 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.080 5.016 8.000 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.703 3.126 11.007 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.579 3.382 9.495 1.00 0.00 H new ATOM 404 N LYS A 29 -7.624 2.824 6.125 1.00 0.00 N ATOM 405 CA LYS A 29 -7.694 1.363 5.848 1.00 0.00 C ATOM 406 C LYS A 29 -6.294 0.763 5.979 1.00 0.00 C ATOM 407 O LYS A 29 -5.477 0.869 5.086 1.00 0.00 O ATOM 408 CB LYS A 29 -8.218 1.132 4.430 1.00 0.00 C ATOM 409 CG LYS A 29 -9.149 -0.082 4.422 1.00 0.00 C ATOM 410 CD LYS A 29 -8.878 -0.928 3.177 1.00 0.00 C ATOM 411 CE LYS A 29 -8.179 -2.228 3.583 1.00 0.00 C ATOM 412 NZ LYS A 29 -9.145 -3.114 4.291 1.00 0.00 N ATOM 0 H LYS A 29 -7.189 3.385 5.392 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.368 0.887 6.560 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.752 2.015 4.080 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.386 0.970 3.745 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.993 -0.679 5.321 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.189 0.244 4.433 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.814 -1.151 2.665 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.256 -0.372 2.475 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.786 -2.733 2.700 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.329 -2.009 4.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.825 -4.101 4.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.202 -2.836 5.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.084 -3.024 3.853 1.00 0.00 H new ATOM 426 N THR A 30 -6.006 0.139 7.087 1.00 0.00 N ATOM 427 CA THR A 30 -4.656 -0.457 7.274 1.00 0.00 C ATOM 428 C THR A 30 -4.441 -1.586 6.266 1.00 0.00 C ATOM 429 O THR A 30 -5.182 -2.549 6.230 1.00 0.00 O ATOM 430 CB THR A 30 -4.535 -1.034 8.684 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.710 0.002 9.638 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.151 -1.671 8.853 1.00 0.00 C ATOM 0 H THR A 30 -6.648 0.017 7.870 1.00 0.00 H new ATOM 0 HA THR A 30 -3.908 0.321 7.124 1.00 0.00 H new ATOM 0 HB THR A 30 -5.303 -1.792 8.838 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.197 0.746 9.227 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.061 -2.084 9.858 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.026 -2.468 8.120 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.381 -0.914 8.701 1.00 0.00 H new ATOM 440 N TYR A 31 -3.421 -1.488 5.465 1.00 0.00 N ATOM 441 CA TYR A 31 -3.139 -2.566 4.478 1.00 0.00 C ATOM 442 C TYR A 31 -2.030 -3.445 5.052 1.00 0.00 C ATOM 443 O TYR A 31 -0.986 -2.957 5.426 1.00 0.00 O ATOM 444 CB TYR A 31 -2.705 -1.930 3.159 1.00 0.00 C ATOM 445 CG TYR A 31 -3.916 -1.313 2.500 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.373 -0.057 2.918 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.585 -1.996 1.479 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.497 0.516 2.313 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.711 -1.422 0.873 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.167 -0.165 1.290 1.00 0.00 C ATOM 451 OH TYR A 31 -7.277 0.399 0.695 1.00 0.00 O ATOM 0 H TYR A 31 -2.767 -0.705 5.450 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.023 -3.175 4.289 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.944 -1.171 3.338 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.260 -2.680 2.506 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.858 0.470 3.708 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.234 -2.965 1.158 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.848 1.485 2.636 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.227 -1.949 0.084 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.620 -0.205 0.004 1.00 0.00 H new ATOM 461 N GLY A 32 -2.272 -4.730 5.156 1.00 0.00 N ATOM 462 CA GLY A 32 -1.257 -5.651 5.752 1.00 0.00 C ATOM 463 C GLY A 32 0.156 -5.207 5.387 1.00 0.00 C ATOM 464 O GLY A 32 0.955 -4.888 6.246 1.00 0.00 O ATOM 0 H GLY A 32 -3.135 -5.181 4.851 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.369 -5.670 6.836 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.427 -6.667 5.396 1.00 0.00 H new ATOM 468 N ASN A 33 0.475 -5.166 4.126 1.00 0.00 N ATOM 469 CA ASN A 33 1.840 -4.720 3.737 1.00 0.00 C ATOM 470 C ASN A 33 1.763 -3.858 2.485 1.00 0.00 C ATOM 471 O ASN A 33 0.706 -3.430 2.072 1.00 0.00 O ATOM 472 CB ASN A 33 2.762 -5.918 3.491 1.00 0.00 C ATOM 473 CG ASN A 33 2.059 -6.977 2.650 1.00 0.00 C ATOM 474 OD1 ASN A 33 0.848 -7.019 2.584 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.784 -7.844 2.000 1.00 0.00 N ATOM 0 H ASN A 33 -0.142 -5.419 3.354 1.00 0.00 H new ATOM 0 HA ASN A 33 2.256 -4.134 4.557 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.668 -5.587 2.984 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.069 -6.349 4.444 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.334 -8.562 1.433 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.802 -7.804 2.059 1.00 0.00 H new ATOM 482 N LYS A 34 2.883 -3.585 1.891 1.00 0.00 N ATOM 483 CA LYS A 34 2.917 -2.740 0.686 1.00 0.00 C ATOM 484 C LYS A 34 2.098 -3.361 -0.449 1.00 0.00 C ATOM 485 O LYS A 34 1.520 -2.662 -1.252 1.00 0.00 O ATOM 486 CB LYS A 34 4.356 -2.636 0.254 1.00 0.00 C ATOM 487 CG LYS A 34 4.893 -4.041 0.027 1.00 0.00 C ATOM 488 CD LYS A 34 4.845 -4.374 -1.466 1.00 0.00 C ATOM 489 CE LYS A 34 6.133 -3.902 -2.142 1.00 0.00 C ATOM 490 NZ LYS A 34 6.207 -2.416 -2.092 1.00 0.00 N ATOM 0 H LYS A 34 3.794 -3.922 2.201 1.00 0.00 H new ATOM 0 HA LYS A 34 2.490 -1.763 0.911 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.436 -2.047 -0.660 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.944 -2.124 1.015 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.917 -4.113 0.393 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.301 -4.763 0.590 1.00 0.00 H new ATOM 0 HD2 LYS A 34 4.723 -5.448 -1.605 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.983 -3.893 -1.928 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.999 -4.336 -1.642 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.159 -4.243 -3.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.908 -2.080 -2.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.276 -2.014 -2.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.489 -2.114 -1.137 1.00 0.00 H new ATOM 504 N CYS A 35 2.061 -4.662 -0.545 1.00 0.00 N ATOM 505 CA CYS A 35 1.289 -5.293 -1.649 1.00 0.00 C ATOM 506 C CYS A 35 -0.204 -5.061 -1.429 1.00 0.00 C ATOM 507 O CYS A 35 -0.972 -4.989 -2.365 1.00 0.00 O ATOM 508 CB CYS A 35 1.573 -6.794 -1.694 1.00 0.00 C ATOM 509 SG CYS A 35 0.484 -7.567 -2.917 1.00 0.00 S ATOM 0 H CYS A 35 2.529 -5.310 0.089 1.00 0.00 H new ATOM 0 HA CYS A 35 1.591 -4.844 -2.596 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.616 -6.972 -1.954 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.410 -7.237 -0.712 1.00 0.00 H new ATOM 514 N ASN A 36 -0.625 -4.936 -0.201 1.00 0.00 N ATOM 515 CA ASN A 36 -2.070 -4.694 0.061 1.00 0.00 C ATOM 516 C ASN A 36 -2.366 -3.217 -0.195 1.00 0.00 C ATOM 517 O ASN A 36 -3.261 -2.870 -0.941 1.00 0.00 O ATOM 518 CB ASN A 36 -2.400 -5.045 1.515 1.00 0.00 C ATOM 519 CG ASN A 36 -2.729 -6.536 1.619 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.873 -6.907 1.790 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.767 -7.414 1.520 1.00 0.00 N ATOM 0 H ASN A 36 -0.034 -4.991 0.628 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.678 -5.317 -0.595 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.555 -4.803 2.159 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.246 -4.450 1.861 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.977 -8.410 1.586 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.806 -7.104 1.376 1.00 0.00 H new ATOM 528 N PHE A 37 -1.604 -2.343 0.405 1.00 0.00 N ATOM 529 CA PHE A 37 -1.818 -0.886 0.187 1.00 0.00 C ATOM 530 C PHE A 37 -1.726 -0.587 -1.281 1.00 0.00 C ATOM 531 O PHE A 37 -2.358 0.304 -1.813 1.00 0.00 O ATOM 532 CB PHE A 37 -0.704 -0.088 0.847 1.00 0.00 C ATOM 533 CG PHE A 37 -1.034 1.362 0.689 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.238 1.886 1.150 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.139 2.162 -0.008 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.546 3.229 0.909 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.433 3.502 -0.245 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.643 4.039 0.211 1.00 0.00 C ATOM 0 H PHE A 37 -0.840 -2.578 1.039 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.791 -0.621 0.600 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.619 -0.349 1.902 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.256 -0.315 0.384 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.931 1.259 1.691 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.789 1.743 -0.368 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.480 3.641 1.261 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.270 4.125 -0.779 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.879 5.076 0.024 1.00 0.00 H new ATOM 548 N CYS A 38 -0.886 -1.309 -1.911 1.00 0.00 N ATOM 549 CA CYS A 38 -0.643 -1.086 -3.357 1.00 0.00 C ATOM 550 C CYS A 38 -1.835 -1.567 -4.174 1.00 0.00 C ATOM 551 O CYS A 38 -2.385 -0.827 -4.953 1.00 0.00 O ATOM 552 CB CYS A 38 0.612 -1.836 -3.795 1.00 0.00 C ATOM 553 SG CYS A 38 2.064 -0.797 -3.502 1.00 0.00 S ATOM 0 H CYS A 38 -0.340 -2.062 -1.492 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.505 -0.018 -3.526 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.702 -2.771 -3.242 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.544 -2.096 -4.851 1.00 0.00 H new ATOM 558 N ASN A 39 -2.236 -2.796 -4.010 1.00 0.00 N ATOM 559 CA ASN A 39 -3.396 -3.305 -4.795 1.00 0.00 C ATOM 560 C ASN A 39 -4.494 -2.243 -4.804 1.00 0.00 C ATOM 561 O ASN A 39 -5.210 -2.083 -5.771 1.00 0.00 O ATOM 562 CB ASN A 39 -3.930 -4.589 -4.154 1.00 0.00 C ATOM 563 CG ASN A 39 -2.876 -5.691 -4.265 1.00 0.00 C ATOM 564 OD1 ASN A 39 -2.133 -5.741 -5.224 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.780 -6.583 -3.319 1.00 0.00 N ATOM 0 H ASN A 39 -1.814 -3.468 -3.370 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.082 -3.520 -5.816 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -4.176 -4.410 -3.107 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.850 -4.900 -4.649 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.081 -7.323 -3.385 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.404 -6.541 -2.513 1.00 0.00 H new ATOM 572 N ALA A 40 -4.619 -1.505 -3.737 1.00 0.00 N ATOM 573 CA ALA A 40 -5.657 -0.441 -3.684 1.00 0.00 C ATOM 574 C ALA A 40 -5.218 0.724 -4.571 1.00 0.00 C ATOM 575 O ALA A 40 -5.991 1.269 -5.334 1.00 0.00 O ATOM 576 CB ALA A 40 -5.810 0.044 -2.241 1.00 0.00 C ATOM 0 H ALA A 40 -4.046 -1.594 -2.898 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.611 -0.833 -4.037 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.570 0.824 -2.198 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.110 -0.790 -1.607 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.859 0.444 -1.889 1.00 0.00 H new ATOM 582 N VAL A 41 -3.977 1.105 -4.472 1.00 0.00 N ATOM 583 CA VAL A 41 -3.465 2.230 -5.300 1.00 0.00 C ATOM 584 C VAL A 41 -3.679 1.923 -6.783 1.00 0.00 C ATOM 585 O VAL A 41 -3.966 2.797 -7.576 1.00 0.00 O ATOM 586 CB VAL A 41 -1.966 2.388 -5.049 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.410 3.473 -5.973 1.00 0.00 C ATOM 588 CG2 VAL A 41 -1.725 2.773 -3.587 1.00 0.00 C ATOM 0 H VAL A 41 -3.290 0.682 -3.848 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.997 3.143 -5.034 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.460 1.445 -5.254 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.341 3.588 -5.796 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.578 3.187 -7.011 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.915 4.417 -5.770 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.655 2.885 -3.412 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.228 3.715 -3.371 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.120 1.993 -2.936 1.00 0.00 H new ATOM 598 N VAL A 42 -3.507 0.691 -7.166 1.00 0.00 N ATOM 599 CA VAL A 42 -3.658 0.315 -8.584 1.00 0.00 C ATOM 600 C VAL A 42 -5.111 -0.062 -8.897 1.00 0.00 C ATOM 601 O VAL A 42 -5.522 -0.052 -10.040 1.00 0.00 O ATOM 602 CB VAL A 42 -2.735 -0.869 -8.852 1.00 0.00 C ATOM 603 CG1 VAL A 42 -3.053 -2.011 -7.885 1.00 0.00 C ATOM 604 CG2 VAL A 42 -2.936 -1.338 -10.280 1.00 0.00 C ATOM 0 H VAL A 42 -3.265 -0.078 -6.542 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.394 1.158 -9.223 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.699 -0.563 -8.705 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.389 -2.852 -8.084 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.910 -1.670 -6.860 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.088 -2.326 -8.021 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.280 -2.185 -10.481 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.973 -1.642 -10.421 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.700 -0.525 -10.967 1.00 0.00 H new ATOM 614 N GLU A 43 -5.903 -0.380 -7.905 1.00 0.00 N ATOM 615 CA GLU A 43 -7.323 -0.733 -8.187 1.00 0.00 C ATOM 616 C GLU A 43 -8.173 0.534 -8.102 1.00 0.00 C ATOM 617 O GLU A 43 -9.385 0.486 -8.168 1.00 0.00 O ATOM 618 CB GLU A 43 -7.830 -1.764 -7.173 1.00 0.00 C ATOM 619 CG GLU A 43 -8.830 -2.697 -7.857 1.00 0.00 C ATOM 620 CD GLU A 43 -9.104 -3.906 -6.959 1.00 0.00 C ATOM 621 OE1 GLU A 43 -8.149 -4.547 -6.554 1.00 0.00 O ATOM 622 OE2 GLU A 43 -10.265 -4.169 -6.693 1.00 0.00 O ATOM 0 H GLU A 43 -5.630 -0.410 -6.923 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.395 -1.166 -9.185 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.995 -2.338 -6.773 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.303 -1.260 -6.330 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.759 -2.164 -8.060 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.436 -3.027 -8.818 1.00 0.00 H new ATOM 629 N SER A 44 -7.544 1.669 -7.948 1.00 0.00 N ATOM 630 CA SER A 44 -8.314 2.941 -7.849 1.00 0.00 C ATOM 631 C SER A 44 -7.752 3.961 -8.842 1.00 0.00 C ATOM 632 O SER A 44 -7.896 5.155 -8.667 1.00 0.00 O ATOM 633 CB SER A 44 -8.184 3.493 -6.427 1.00 0.00 C ATOM 634 OG SER A 44 -6.833 3.862 -6.189 1.00 0.00 O ATOM 0 H SER A 44 -6.531 1.769 -7.887 1.00 0.00 H new ATOM 0 HA SER A 44 -9.363 2.753 -8.080 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.837 4.356 -6.298 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.501 2.743 -5.703 1.00 0.00 H new ATOM 0 HG SER A 44 -6.332 3.082 -5.870 1.00 0.00 H new ATOM 640 N ASN A 45 -7.106 3.506 -9.881 1.00 0.00 N ATOM 641 CA ASN A 45 -6.533 4.459 -10.873 1.00 0.00 C ATOM 642 C ASN A 45 -5.376 5.220 -10.218 1.00 0.00 C ATOM 643 O ASN A 45 -4.868 6.184 -10.755 1.00 0.00 O ATOM 644 CB ASN A 45 -7.610 5.451 -11.318 1.00 0.00 C ATOM 645 CG ASN A 45 -7.488 5.696 -12.822 1.00 0.00 C ATOM 646 OD1 ASN A 45 -7.533 6.824 -13.273 1.00 0.00 O ATOM 647 ND2 ASN A 45 -7.337 4.680 -13.623 1.00 0.00 N ATOM 0 H ASN A 45 -6.951 2.519 -10.085 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.172 3.911 -11.743 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.600 5.060 -11.082 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.501 6.390 -10.776 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.257 4.831 -14.629 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.299 3.734 -13.245 1.00 0.00 H new ATOM 654 N GLY A 46 -4.962 4.789 -9.056 1.00 0.00 N ATOM 655 CA GLY A 46 -3.843 5.477 -8.353 1.00 0.00 C ATOM 656 C GLY A 46 -4.354 6.768 -7.714 1.00 0.00 C ATOM 657 O GLY A 46 -3.587 7.630 -7.334 1.00 0.00 O ATOM 0 H GLY A 46 -5.353 3.987 -8.563 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.423 4.823 -7.589 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.041 5.700 -9.057 1.00 0.00 H new ATOM 661 N THR A 47 -5.645 6.903 -7.579 1.00 0.00 N ATOM 662 CA THR A 47 -6.201 8.132 -6.951 1.00 0.00 C ATOM 663 C THR A 47 -6.173 7.969 -5.429 1.00 0.00 C ATOM 664 O THR A 47 -6.417 8.900 -4.689 1.00 0.00 O ATOM 665 CB THR A 47 -7.644 8.343 -7.423 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.046 9.672 -7.121 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.574 7.353 -6.716 1.00 0.00 C ATOM 0 H THR A 47 -6.337 6.215 -7.877 1.00 0.00 H new ATOM 0 HA THR A 47 -5.603 8.997 -7.238 1.00 0.00 H new ATOM 0 HB THR A 47 -7.700 8.177 -8.499 1.00 0.00 H new ATOM 0 HG1 THR A 47 -7.730 9.914 -6.226 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.598 7.509 -7.056 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.265 6.334 -6.949 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.522 7.511 -5.639 1.00 0.00 H new ATOM 675 N LEU A 48 -5.882 6.786 -4.961 1.00 0.00 N ATOM 676 CA LEU A 48 -5.841 6.542 -3.509 1.00 0.00 C ATOM 677 C LEU A 48 -4.512 7.044 -2.942 1.00 0.00 C ATOM 678 O LEU A 48 -3.447 6.627 -3.355 1.00 0.00 O ATOM 679 CB LEU A 48 -5.977 5.030 -3.282 1.00 0.00 C ATOM 680 CG LEU A 48 -5.445 4.636 -1.904 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.605 4.549 -0.927 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.760 3.276 -1.995 1.00 0.00 C ATOM 0 H LEU A 48 -5.669 5.973 -5.539 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.651 7.071 -3.006 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.023 4.738 -3.370 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.430 4.491 -4.055 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.729 5.383 -1.561 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.231 4.268 0.058 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -7.101 5.517 -0.864 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.316 3.799 -1.273 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.380 2.994 -1.013 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.478 2.529 -2.335 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.932 3.332 -2.702 1.00 0.00 H new ATOM 694 N THR A 49 -4.575 7.897 -1.964 1.00 0.00 N ATOM 695 CA THR A 49 -3.334 8.392 -1.315 1.00 0.00 C ATOM 696 C THR A 49 -3.329 7.817 0.098 1.00 0.00 C ATOM 697 O THR A 49 -4.352 7.381 0.581 1.00 0.00 O ATOM 698 CB THR A 49 -3.344 9.922 -1.262 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.997 10.349 -0.075 1.00 0.00 O ATOM 700 CG2 THR A 49 -4.084 10.474 -2.481 1.00 0.00 C ATOM 0 H THR A 49 -5.441 8.277 -1.582 1.00 0.00 H new ATOM 0 HA THR A 49 -2.447 8.086 -1.869 1.00 0.00 H new ATOM 0 HB THR A 49 -2.319 10.292 -1.266 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.003 11.328 -0.039 1.00 0.00 H new ATOM 0 HG21 THR A 49 -4.090 11.563 -2.441 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.581 10.147 -3.391 1.00 0.00 H new ATOM 0 HG23 THR A 49 -5.110 10.106 -2.481 1.00 0.00 H new ATOM 708 N LEU A 50 -2.213 7.765 0.767 1.00 0.00 N ATOM 709 CA LEU A 50 -2.229 7.165 2.122 1.00 0.00 C ATOM 710 C LEU A 50 -2.178 8.255 3.202 1.00 0.00 C ATOM 711 O LEU A 50 -2.375 9.421 2.923 1.00 0.00 O ATOM 712 CB LEU A 50 -1.065 6.160 2.213 1.00 0.00 C ATOM 713 CG LEU A 50 0.145 6.685 2.992 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.464 5.684 4.092 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.344 6.783 2.042 1.00 0.00 C ATOM 0 H LEU A 50 -1.309 8.105 0.440 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.160 6.627 2.299 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.422 5.246 2.688 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.748 5.893 1.205 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.067 7.666 3.416 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.324 6.033 4.664 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.396 5.585 4.754 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.693 4.716 3.647 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.211 7.156 2.587 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.568 5.797 1.636 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.107 7.466 1.226 1.00 0.00 H new ATOM 727 N SER A 51 -1.933 7.887 4.434 1.00 0.00 N ATOM 728 CA SER A 51 -1.891 8.899 5.516 1.00 0.00 C ATOM 729 C SER A 51 -0.583 8.750 6.289 1.00 0.00 C ATOM 730 O SER A 51 -0.037 9.712 6.793 1.00 0.00 O ATOM 731 CB SER A 51 -3.062 8.684 6.484 1.00 0.00 C ATOM 732 OG SER A 51 -3.916 9.819 6.460 1.00 0.00 O ATOM 0 H SER A 51 -1.761 6.927 4.731 1.00 0.00 H new ATOM 0 HA SER A 51 -1.962 9.894 5.076 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.620 7.791 6.203 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.686 8.520 7.494 1.00 0.00 H new ATOM 0 HG SER A 51 -4.664 9.679 7.078 1.00 0.00 H new ATOM 738 N HIS A 52 -0.077 7.550 6.400 1.00 0.00 N ATOM 739 CA HIS A 52 1.190 7.355 7.155 1.00 0.00 C ATOM 740 C HIS A 52 1.561 5.871 7.174 1.00 0.00 C ATOM 741 O HIS A 52 0.740 5.014 7.451 1.00 0.00 O ATOM 742 CB HIS A 52 0.997 7.837 8.593 1.00 0.00 C ATOM 743 CG HIS A 52 0.012 6.935 9.281 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.325 6.241 10.440 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.277 6.583 8.970 1.00 0.00 C ATOM 746 CE1 HIS A 52 -0.755 5.513 10.778 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.759 5.687 9.918 1.00 0.00 N ATOM 0 H HIS A 52 -0.485 6.704 6.003 1.00 0.00 H new ATOM 0 HA HIS A 52 1.986 7.922 6.673 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.949 7.830 9.124 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.635 8.865 8.601 1.00 0.00 H new ATOM 0 HD1 HIS A 52 1.211 6.276 10.944 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.833 6.947 8.118 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -0.803 4.866 11.641 1.00 0.00 H new ATOM 755 N PHE A 53 2.793 5.563 6.887 1.00 0.00 N ATOM 756 CA PHE A 53 3.223 4.139 6.898 1.00 0.00 C ATOM 757 C PHE A 53 3.031 3.558 8.298 1.00 0.00 C ATOM 758 O PHE A 53 3.739 3.894 9.227 1.00 0.00 O ATOM 759 CB PHE A 53 4.699 4.035 6.533 1.00 0.00 C ATOM 760 CG PHE A 53 4.875 4.139 5.038 1.00 0.00 C ATOM 761 CD1 PHE A 53 4.493 5.306 4.363 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.429 3.069 4.325 1.00 0.00 C ATOM 763 CE1 PHE A 53 4.663 5.401 2.978 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.600 3.165 2.940 1.00 0.00 C ATOM 765 CZ PHE A 53 5.218 4.332 2.266 1.00 0.00 C ATOM 0 H PHE A 53 3.521 6.235 6.645 1.00 0.00 H new ATOM 0 HA PHE A 53 2.623 3.588 6.173 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.260 4.827 7.028 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.103 3.087 6.889 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.067 6.132 4.912 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.724 2.169 4.844 1.00 0.00 H new ATOM 0 HE1 PHE A 53 4.366 6.300 2.458 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.027 2.339 2.390 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.352 4.407 1.197 1.00 0.00 H new ATOM 775 N GLY A 54 2.084 2.685 8.451 1.00 0.00 N ATOM 776 CA GLY A 54 1.836 2.068 9.774 1.00 0.00 C ATOM 777 C GLY A 54 0.395 1.578 9.833 1.00 0.00 C ATOM 778 O GLY A 54 -0.357 1.692 8.885 1.00 0.00 O ATOM 0 H GLY A 54 1.463 2.369 7.706 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.523 1.237 9.936 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.020 2.793 10.567 1.00 0.00 H new ATOM 782 N LYS A 55 0.004 1.057 10.948 1.00 0.00 N ATOM 783 CA LYS A 55 -1.391 0.577 11.099 1.00 0.00 C ATOM 784 C LYS A 55 -2.251 1.720 11.645 1.00 0.00 C ATOM 785 O LYS A 55 -1.966 2.278 12.685 1.00 0.00 O ATOM 786 CB LYS A 55 -1.470 -0.626 12.056 1.00 0.00 C ATOM 787 CG LYS A 55 -0.076 -1.179 12.408 1.00 0.00 C ATOM 788 CD LYS A 55 0.634 -0.268 13.415 1.00 0.00 C ATOM 789 CE LYS A 55 0.785 -0.998 14.750 1.00 0.00 C ATOM 790 NZ LYS A 55 1.936 -1.943 14.675 1.00 0.00 N ATOM 0 H LYS A 55 0.593 0.940 11.772 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.756 0.256 10.123 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.983 -0.328 12.971 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.067 -1.414 11.598 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.172 -2.182 12.824 1.00 0.00 H new ATOM 0 HG3 LYS A 55 0.525 -1.265 11.503 1.00 0.00 H new ATOM 0 HD2 LYS A 55 1.614 0.019 13.033 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.064 0.651 13.554 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.944 -0.279 15.554 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.130 -1.541 14.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.038 -2.439 15.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.767 -2.637 13.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.807 -1.413 14.470 1.00 0.00 H new ATOM 804 N CYS A 56 -3.295 2.071 10.943 1.00 0.00 N ATOM 805 CA CYS A 56 -4.182 3.180 11.406 1.00 0.00 C ATOM 806 C CYS A 56 -4.368 3.091 12.923 1.00 0.00 C ATOM 807 O CYS A 56 -4.618 1.999 13.406 1.00 0.00 O ATOM 808 CB CYS A 56 -5.552 3.068 10.725 1.00 0.00 C ATOM 809 SG CYS A 56 -5.340 2.776 8.948 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.257 4.115 13.574 1.00 0.00 O ATOM 0 H CYS A 56 -3.574 1.635 10.064 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.723 4.134 11.147 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -6.123 2.253 11.170 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.123 3.982 10.886 1.00 0.00 H new