USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 252 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 Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 154:sc= -0.25 (180deg=-1.06!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 160:sc= -2.63! USER MOD Single : A 14 GLN : amide:sc= -1.06 K(o=-1.1,f=-3.4!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl -139:sc= 0 (180deg=-0.0499) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.472 X(o=-0.47,f=-0.5) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -150:sc= -2.21! USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot -18:sc= 0.0215 USER MOD ----------------------------------------------------------------- ATOM 45 N ASP A 5 -8.058 0.586 -0.575 1.00 0.20 N ATOM 46 CA ASP A 5 -6.962 -0.209 -1.100 1.00 0.25 C ATOM 47 C ASP A 5 -7.175 -0.570 -2.562 1.00 0.23 C ATOM 48 O ASP A 5 -8.202 -1.139 -2.934 1.00 0.26 O ATOM 49 CB ASP A 5 -6.791 -1.480 -0.274 1.00 0.32 C ATOM 50 CG ASP A 5 -8.022 -2.364 -0.312 1.00 0.40 C ATOM 51 OD1 ASP A 5 -9.106 -1.890 0.088 1.00 1.11 O ATOM 52 OD2 ASP A 5 -7.902 -3.531 -0.740 1.00 1.24 O ATOM 0 HA ASP A 5 -6.058 0.396 -1.033 1.00 0.25 H new ATOM 0 HB2 ASP A 5 -5.933 -2.040 -0.647 1.00 0.32 H new ATOM 0 HB3 ASP A 5 -6.571 -1.212 0.759 1.00 0.32 H new ATOM 57 N TYR A 6 -6.189 -0.239 -3.382 1.00 0.19 N ATOM 58 CA TYR A 6 -6.246 -0.529 -4.809 1.00 0.20 C ATOM 59 C TYR A 6 -6.002 -2.014 -5.088 1.00 0.19 C ATOM 60 O TYR A 6 -6.181 -2.473 -6.216 1.00 0.23 O ATOM 61 CB TYR A 6 -5.219 0.321 -5.563 1.00 0.20 C ATOM 62 CG TYR A 6 -5.839 1.330 -6.503 1.00 0.41 C ATOM 63 CD1 TYR A 6 -6.943 2.079 -6.118 1.00 1.24 C ATOM 64 CD2 TYR A 6 -5.319 1.534 -7.776 1.00 1.37 C ATOM 65 CE1 TYR A 6 -7.513 3.003 -6.973 1.00 1.33 C ATOM 66 CE2 TYR A 6 -5.883 2.456 -8.637 1.00 1.54 C ATOM 67 CZ TYR A 6 -6.980 3.187 -8.231 1.00 0.94 C ATOM 68 OH TYR A 6 -7.544 4.106 -9.086 1.00 1.21 O ATOM 0 H TYR A 6 -5.336 0.233 -3.083 1.00 0.19 H new ATOM 0 HA TYR A 6 -7.247 -0.280 -5.160 1.00 0.20 H new ATOM 0 HB2 TYR A 6 -4.594 0.846 -4.840 1.00 0.20 H new ATOM 0 HB3 TYR A 6 -4.563 -0.338 -6.132 1.00 0.20 H new ATOM 0 HD1 TYR A 6 -7.363 1.937 -5.133 1.00 1.24 H new ATOM 0 HD2 TYR A 6 -4.461 0.963 -8.097 1.00 1.37 H new ATOM 0 HE1 TYR A 6 -8.371 3.578 -6.657 1.00 1.33 H new ATOM 0 HE2 TYR A 6 -5.467 2.603 -9.623 1.00 1.54 H new ATOM 0 HH TYR A 6 -7.048 4.114 -9.931 1.00 1.21 H new ATOM 78 N LEU A 7 -5.595 -2.767 -4.062 1.00 0.18 N ATOM 79 CA LEU A 7 -5.337 -4.197 -4.229 1.00 0.19 C ATOM 80 C LEU A 7 -5.638 -4.975 -2.954 1.00 0.20 C ATOM 81 O LEU A 7 -5.891 -4.392 -1.900 1.00 0.20 O ATOM 82 CB LEU A 7 -3.882 -4.448 -4.625 1.00 0.18 C ATOM 83 CG LEU A 7 -3.554 -4.221 -6.099 1.00 0.21 C ATOM 84 CD1 LEU A 7 -2.127 -3.721 -6.251 1.00 0.24 C ATOM 85 CD2 LEU A 7 -3.759 -5.509 -6.884 1.00 0.21 C ATOM 0 H LEU A 7 -5.439 -2.414 -3.118 1.00 0.18 H new ATOM 0 HA LEU A 7 -5.999 -4.544 -5.022 1.00 0.19 H new ATOM 0 HB2 LEU A 7 -3.243 -3.800 -4.025 1.00 0.18 H new ATOM 0 HB3 LEU A 7 -3.626 -5.476 -4.368 1.00 0.18 H new ATOM 0 HG LEU A 7 -4.227 -3.462 -6.498 1.00 0.21 H new ATOM 0 HD11 LEU A 7 -1.907 -3.564 -7.307 1.00 0.24 H new ATOM 0 HD12 LEU A 7 -2.012 -2.781 -5.712 1.00 0.24 H new ATOM 0 HD13 LEU A 7 -1.437 -4.460 -5.843 1.00 0.24 H new ATOM 0 HD21 LEU A 7 -3.523 -5.337 -7.934 1.00 0.21 H new ATOM 0 HD22 LEU A 7 -3.104 -6.285 -6.487 1.00 0.21 H new ATOM 0 HD23 LEU A 7 -4.797 -5.829 -6.794 1.00 0.21 H new ATOM 97 N PRO A 8 -5.604 -6.316 -3.042 1.00 0.21 N ATOM 98 CA PRO A 8 -5.862 -7.206 -1.912 1.00 0.23 C ATOM 99 C PRO A 8 -4.884 -7.030 -0.780 1.00 0.21 C ATOM 100 O PRO A 8 -3.846 -6.381 -0.907 1.00 0.18 O ATOM 101 CB PRO A 8 -5.718 -8.607 -2.487 1.00 0.26 C ATOM 102 CG PRO A 8 -5.944 -8.419 -3.927 1.00 0.25 C ATOM 103 CD PRO A 8 -5.310 -7.095 -4.254 1.00 0.22 C ATOM 0 HA PRO A 8 -6.843 -6.998 -1.486 1.00 0.23 H new ATOM 0 HB2 PRO A 8 -4.730 -9.022 -2.288 1.00 0.26 H new ATOM 0 HB3 PRO A 8 -6.445 -9.294 -2.054 1.00 0.26 H new ATOM 0 HG2 PRO A 8 -5.493 -9.225 -4.505 1.00 0.25 H new ATOM 0 HG3 PRO A 8 -7.008 -8.415 -4.162 1.00 0.25 H new ATOM 0 HD2 PRO A 8 -4.238 -7.187 -4.431 1.00 0.22 H new ATOM 0 HD3 PRO A 8 -5.743 -6.643 -5.146 1.00 0.22 H new ATOM 111 N LYS A 9 -5.245 -7.633 0.324 1.00 0.23 N ATOM 112 CA LYS A 9 -4.430 -7.591 1.532 1.00 0.23 C ATOM 113 C LYS A 9 -3.049 -8.197 1.283 1.00 0.22 C ATOM 114 O LYS A 9 -2.103 -7.933 2.025 1.00 0.22 O ATOM 115 CB LYS A 9 -5.130 -8.340 2.666 1.00 0.26 C ATOM 116 CG LYS A 9 -6.576 -7.918 2.871 1.00 0.30 C ATOM 117 CD LYS A 9 -7.171 -8.559 4.114 1.00 1.00 C ATOM 118 CE LYS A 9 -6.769 -7.809 5.374 1.00 1.48 C ATOM 119 NZ LYS A 9 -7.082 -6.357 5.278 1.00 2.12 N ATOM 0 H LYS A 9 -6.108 -8.168 0.421 1.00 0.23 H new ATOM 0 HA LYS A 9 -4.301 -6.547 1.817 1.00 0.23 H new ATOM 0 HB2 LYS A 9 -5.098 -9.410 2.458 1.00 0.26 H new ATOM 0 HB3 LYS A 9 -4.578 -8.179 3.592 1.00 0.26 H new ATOM 0 HG2 LYS A 9 -6.631 -6.833 2.958 1.00 0.30 H new ATOM 0 HG3 LYS A 9 -7.165 -8.198 1.998 1.00 0.30 H new ATOM 0 HD2 LYS A 9 -8.258 -8.577 4.031 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -6.840 -9.595 4.185 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -7.288 -8.236 6.232 1.00 1.48 H new ATOM 0 HE3 LYS A 9 -5.701 -7.940 5.549 1.00 1.48 H new ATOM 0 HZ1 LYS A 9 -7.219 -5.967 6.233 1.00 2.12 H new ATOM 0 HZ2 LYS A 9 -6.295 -5.862 4.812 1.00 2.12 H new ATOM 0 HZ3 LYS A 9 -7.951 -6.225 4.723 1.00 2.12 H new ATOM 133 N SER A 10 -2.944 -9.017 0.240 1.00 0.22 N ATOM 134 CA SER A 10 -1.683 -9.670 -0.100 1.00 0.23 C ATOM 135 C SER A 10 -0.796 -8.776 -0.967 1.00 0.22 C ATOM 136 O SER A 10 0.425 -8.762 -0.805 1.00 0.24 O ATOM 137 CB SER A 10 -1.952 -10.990 -0.825 1.00 0.27 C ATOM 138 OG SER A 10 -0.741 -11.657 -1.137 1.00 1.24 O ATOM 0 H SER A 10 -3.718 -9.245 -0.384 1.00 0.22 H new ATOM 0 HA SER A 10 -1.153 -9.865 0.832 1.00 0.23 H new ATOM 0 HB2 SER A 10 -2.574 -11.631 -0.200 1.00 0.27 H new ATOM 0 HB3 SER A 10 -2.511 -10.798 -1.741 1.00 0.27 H new ATOM 0 HG SER A 10 -0.940 -12.498 -1.598 1.00 1.24 H new ATOM 144 N GLU A 11 -1.407 -8.038 -1.889 1.00 0.23 N ATOM 145 CA GLU A 11 -0.662 -7.157 -2.777 1.00 0.26 C ATOM 146 C GLU A 11 -0.096 -5.979 -2.011 1.00 0.26 C ATOM 147 O GLU A 11 1.017 -5.521 -2.270 1.00 0.30 O ATOM 148 CB GLU A 11 -1.593 -6.638 -3.867 1.00 0.31 C ATOM 149 CG GLU A 11 -1.290 -7.176 -5.252 1.00 0.38 C ATOM 150 CD GLU A 11 -0.473 -6.210 -6.089 1.00 0.53 C ATOM 151 OE1 GLU A 11 0.375 -5.496 -5.513 1.00 1.16 O ATOM 152 OE2 GLU A 11 -0.681 -6.169 -7.320 1.00 1.31 O ATOM 0 H GLU A 11 -2.416 -8.034 -2.039 1.00 0.23 H new ATOM 0 HA GLU A 11 0.161 -7.721 -3.217 1.00 0.26 H new ATOM 0 HB2 GLU A 11 -2.619 -6.896 -3.606 1.00 0.31 H new ATOM 0 HB3 GLU A 11 -1.534 -5.550 -3.891 1.00 0.31 H new ATOM 0 HG2 GLU A 11 -0.750 -8.118 -5.161 1.00 0.38 H new ATOM 0 HG3 GLU A 11 -2.226 -7.394 -5.766 1.00 0.38 H new ATOM 159 N CYS A 12 -0.881 -5.495 -1.071 1.00 0.26 N ATOM 160 CA CYS A 12 -0.489 -4.367 -0.256 1.00 0.30 C ATOM 161 C CYS A 12 0.033 -4.848 1.084 1.00 0.24 C ATOM 162 O CYS A 12 -0.725 -5.337 1.923 1.00 0.28 O ATOM 163 CB CYS A 12 -1.676 -3.435 -0.075 1.00 0.46 C ATOM 164 SG CYS A 12 -1.845 -2.205 -1.386 1.00 0.80 S ATOM 0 H CYS A 12 -1.804 -5.871 -0.852 1.00 0.26 H new ATOM 0 HA CYS A 12 0.312 -3.819 -0.753 1.00 0.30 H new ATOM 0 HB2 CYS A 12 -2.588 -4.029 -0.028 1.00 0.46 H new ATOM 0 HB3 CYS A 12 -1.580 -2.922 0.882 1.00 0.46 H new ATOM 169 N THR A 13 1.336 -4.725 1.270 1.00 0.22 N ATOM 170 CA THR A 13 1.972 -5.165 2.498 1.00 0.20 C ATOM 171 C THR A 13 2.687 -4.006 3.175 1.00 0.22 C ATOM 172 O THR A 13 3.270 -3.156 2.506 1.00 0.23 O ATOM 173 CB THR A 13 2.956 -6.300 2.186 1.00 0.19 C ATOM 174 OG1 THR A 13 3.761 -5.974 1.069 1.00 0.19 O ATOM 175 CG2 THR A 13 2.266 -7.613 1.872 1.00 0.21 C ATOM 0 H THR A 13 1.975 -4.323 0.584 1.00 0.22 H new ATOM 0 HA THR A 13 1.209 -5.534 3.183 1.00 0.20 H new ATOM 0 HB THR A 13 3.556 -6.418 3.088 1.00 0.19 H new ATOM 0 HG1 THR A 13 4.569 -6.528 1.075 1.00 0.19 H new ATOM 0 HG21 THR A 13 3.015 -8.376 1.660 1.00 0.21 H new ATOM 0 HG22 THR A 13 1.665 -7.922 2.727 1.00 0.21 H new ATOM 0 HG23 THR A 13 1.621 -7.486 1.003 1.00 0.21 H new ATOM 183 N GLN A 14 2.647 -3.976 4.507 1.00 0.29 N ATOM 184 CA GLN A 14 3.311 -2.915 5.262 1.00 0.33 C ATOM 185 C GLN A 14 4.728 -2.720 4.736 1.00 0.28 C ATOM 186 O GLN A 14 5.273 -1.616 4.758 1.00 0.31 O ATOM 187 CB GLN A 14 3.334 -3.256 6.754 1.00 0.42 C ATOM 188 CG GLN A 14 1.985 -3.703 7.297 1.00 0.72 C ATOM 189 CD GLN A 14 0.864 -2.741 6.948 1.00 0.88 C ATOM 190 OE1 GLN A 14 0.693 -1.710 7.598 1.00 1.81 O ATOM 191 NE2 GLN A 14 0.092 -3.072 5.917 1.00 0.77 N ATOM 0 H GLN A 14 2.166 -4.668 5.081 1.00 0.29 H new ATOM 0 HA GLN A 14 2.756 -1.986 5.134 1.00 0.33 H new ATOM 0 HB2 GLN A 14 4.065 -4.045 6.927 1.00 0.42 H new ATOM 0 HB3 GLN A 14 3.670 -2.382 7.313 1.00 0.42 H new ATOM 0 HG2 GLN A 14 1.748 -4.690 6.900 1.00 0.72 H new ATOM 0 HG3 GLN A 14 2.049 -3.802 8.381 1.00 0.72 H new ATOM 0 HE21 GLN A 14 0.268 -3.936 5.405 1.00 0.77 H new ATOM 0 HE22 GLN A 14 -0.676 -2.462 5.638 1.00 0.77 H new ATOM 200 N PHE A 15 5.296 -3.808 4.231 1.00 0.25 N ATOM 201 CA PHE A 15 6.627 -3.796 3.652 1.00 0.26 C ATOM 202 C PHE A 15 6.699 -2.839 2.467 1.00 0.22 C ATOM 203 O PHE A 15 7.710 -2.173 2.252 1.00 0.24 O ATOM 204 CB PHE A 15 6.995 -5.212 3.208 1.00 0.29 C ATOM 205 CG PHE A 15 7.919 -5.918 4.155 1.00 0.37 C ATOM 206 CD1 PHE A 15 9.273 -5.627 4.158 1.00 1.14 C ATOM 207 CD2 PHE A 15 7.439 -6.870 5.040 1.00 1.25 C ATOM 208 CE1 PHE A 15 10.133 -6.270 5.025 1.00 1.17 C ATOM 209 CE2 PHE A 15 8.295 -7.518 5.911 1.00 1.29 C ATOM 210 CZ PHE A 15 9.644 -7.218 5.903 1.00 0.52 C ATOM 0 H PHE A 15 4.844 -4.722 4.213 1.00 0.25 H new ATOM 0 HA PHE A 15 7.335 -3.450 4.405 1.00 0.26 H new ATOM 0 HB2 PHE A 15 6.082 -5.798 3.099 1.00 0.29 H new ATOM 0 HB3 PHE A 15 7.463 -5.165 2.225 1.00 0.29 H new ATOM 0 HD1 PHE A 15 9.661 -4.887 3.473 1.00 1.14 H new ATOM 0 HD2 PHE A 15 6.386 -7.108 5.049 1.00 1.25 H new ATOM 0 HE1 PHE A 15 11.187 -6.032 5.017 1.00 1.17 H new ATOM 0 HE2 PHE A 15 7.910 -8.258 6.597 1.00 1.29 H new ATOM 0 HZ PHE A 15 10.315 -7.724 6.582 1.00 0.52 H new ATOM 220 N ARG A 16 5.618 -2.783 1.701 1.00 0.19 N ATOM 221 CA ARG A 16 5.546 -1.917 0.531 1.00 0.20 C ATOM 222 C ARG A 16 5.706 -0.453 0.915 1.00 0.17 C ATOM 223 O ARG A 16 6.444 0.283 0.267 1.00 0.19 O ATOM 224 CB ARG A 16 4.221 -2.140 -0.201 1.00 0.32 C ATOM 225 CG ARG A 16 3.928 -3.599 -0.478 1.00 0.24 C ATOM 226 CD ARG A 16 4.947 -4.204 -1.429 1.00 0.40 C ATOM 227 NE ARG A 16 4.925 -5.665 -1.399 1.00 0.78 N ATOM 228 CZ ARG A 16 5.653 -6.434 -2.205 1.00 0.89 C ATOM 229 NH1 ARG A 16 6.460 -5.887 -3.106 1.00 1.49 N ATOM 230 NH2 ARG A 16 5.575 -7.754 -2.110 1.00 1.39 N ATOM 0 H ARG A 16 4.774 -3.330 1.870 1.00 0.19 H new ATOM 0 HA ARG A 16 6.369 -2.174 -0.136 1.00 0.20 H new ATOM 0 HB2 ARG A 16 3.410 -1.720 0.394 1.00 0.32 H new ATOM 0 HB3 ARG A 16 4.239 -1.595 -1.145 1.00 0.32 H new ATOM 0 HG2 ARG A 16 3.929 -4.155 0.459 1.00 0.24 H new ATOM 0 HG3 ARG A 16 2.930 -3.696 -0.904 1.00 0.24 H new ATOM 0 HD2 ARG A 16 4.745 -3.859 -2.443 1.00 0.40 H new ATOM 0 HD3 ARG A 16 5.944 -3.851 -1.165 1.00 0.40 H new ATOM 0 HE ARG A 16 4.316 -6.122 -0.720 1.00 0.78 H new ATOM 0 HH11 ARG A 16 6.525 -4.872 -3.183 1.00 1.49 H new ATOM 0 HH12 ARG A 16 7.015 -6.482 -3.721 1.00 1.49 H new ATOM 0 HH21 ARG A 16 4.957 -8.180 -1.419 1.00 1.39 H new ATOM 0 HH22 ARG A 16 6.133 -8.344 -2.728 1.00 1.39 H new ATOM 244 N CYS A 17 5.022 -0.029 1.968 1.00 0.24 N ATOM 245 CA CYS A 17 5.116 1.356 2.415 1.00 0.33 C ATOM 246 C CYS A 17 6.479 1.642 3.036 1.00 0.34 C ATOM 247 O CYS A 17 6.907 2.791 3.119 1.00 0.45 O ATOM 248 CB CYS A 17 4.017 1.676 3.419 1.00 0.48 C ATOM 249 SG CYS A 17 2.426 2.121 2.658 1.00 0.58 S ATOM 0 H CYS A 17 4.401 -0.616 2.525 1.00 0.24 H new ATOM 0 HA CYS A 17 4.992 1.992 1.539 1.00 0.33 H new ATOM 0 HB2 CYS A 17 3.869 0.813 4.068 1.00 0.48 H new ATOM 0 HB3 CYS A 17 4.347 2.498 4.054 1.00 0.48 H new ATOM 254 N ARG A 18 7.150 0.594 3.482 1.00 0.30 N ATOM 255 CA ARG A 18 8.463 0.739 4.102 1.00 0.40 C ATOM 256 C ARG A 18 9.509 1.173 3.107 1.00 0.41 C ATOM 257 O ARG A 18 10.314 2.069 3.361 1.00 0.51 O ATOM 258 CB ARG A 18 8.934 -0.602 4.669 1.00 0.45 C ATOM 259 CG ARG A 18 9.377 -0.530 6.121 1.00 0.60 C ATOM 260 CD ARG A 18 8.675 -1.574 6.974 1.00 1.08 C ATOM 261 NE ARG A 18 7.317 -1.167 7.329 1.00 1.48 N ATOM 262 CZ ARG A 18 6.622 -1.698 8.332 1.00 2.14 C ATOM 263 NH1 ARG A 18 7.152 -2.656 9.082 1.00 2.62 N ATOM 264 NH2 ARG A 18 5.393 -1.270 8.587 1.00 2.87 N ATOM 0 H ARG A 18 6.811 -0.367 3.428 1.00 0.30 H new ATOM 0 HA ARG A 18 8.352 1.491 4.883 1.00 0.40 H new ATOM 0 HB2 ARG A 18 8.126 -1.328 4.581 1.00 0.45 H new ATOM 0 HB3 ARG A 18 9.762 -0.972 4.064 1.00 0.45 H new ATOM 0 HG2 ARG A 18 10.455 -0.677 6.180 1.00 0.60 H new ATOM 0 HG3 ARG A 18 9.168 0.464 6.517 1.00 0.60 H new ATOM 0 HD2 ARG A 18 8.641 -2.520 6.434 1.00 1.08 H new ATOM 0 HD3 ARG A 18 9.251 -1.747 7.883 1.00 1.08 H new ATOM 0 HE ARG A 18 6.876 -0.433 6.775 1.00 1.48 H new ATOM 0 HH11 ARG A 18 8.097 -2.989 8.891 1.00 2.62 H new ATOM 0 HH12 ARG A 18 6.614 -3.059 9.849 1.00 2.62 H new ATOM 0 HH21 ARG A 18 4.980 -0.534 8.014 1.00 2.87 H new ATOM 0 HH22 ARG A 18 4.860 -1.677 9.356 1.00 2.87 H new ATOM 278 N THR A 19 9.534 0.455 2.013 1.00 0.36 N ATOM 279 CA THR A 19 10.526 0.655 0.988 1.00 0.41 C ATOM 280 C THR A 19 9.938 1.110 -0.351 1.00 0.38 C ATOM 281 O THR A 19 10.589 1.832 -1.106 1.00 0.59 O ATOM 282 CB THR A 19 11.270 -0.664 0.878 1.00 0.48 C ATOM 283 OG1 THR A 19 12.164 -0.678 -0.220 1.00 0.56 O ATOM 284 CG2 THR A 19 10.335 -1.844 0.757 1.00 0.46 C ATOM 0 H THR A 19 8.865 -0.287 1.808 1.00 0.36 H new ATOM 0 HA THR A 19 11.196 1.472 1.258 1.00 0.41 H new ATOM 0 HB THR A 19 11.836 -0.756 1.805 1.00 0.48 H new ATOM 0 HG1 THR A 19 12.624 -1.542 -0.256 1.00 0.56 H new ATOM 0 HG21 THR A 19 10.917 -2.763 0.681 1.00 0.46 H new ATOM 0 HG22 THR A 19 9.694 -1.892 1.637 1.00 0.46 H new ATOM 0 HG23 THR A 19 9.719 -1.730 -0.135 1.00 0.46 H new ATOM 292 N SER A 20 8.714 0.681 -0.648 1.00 0.33 N ATOM 293 CA SER A 20 8.058 1.046 -1.905 1.00 0.32 C ATOM 294 C SER A 20 7.178 2.284 -1.738 1.00 0.28 C ATOM 295 O SER A 20 6.146 2.239 -1.070 1.00 0.42 O ATOM 296 CB SER A 20 7.219 -0.125 -2.423 1.00 0.35 C ATOM 297 OG SER A 20 7.914 -0.845 -3.426 1.00 0.73 O ATOM 0 H SER A 20 8.156 0.082 -0.039 1.00 0.33 H new ATOM 0 HA SER A 20 8.837 1.281 -2.630 1.00 0.32 H new ATOM 0 HB2 SER A 20 6.971 -0.792 -1.597 1.00 0.35 H new ATOM 0 HB3 SER A 20 6.277 0.248 -2.825 1.00 0.35 H new ATOM 0 HG SER A 20 7.358 -1.589 -3.739 1.00 0.73 H new ATOM 303 N MET A 21 7.594 3.389 -2.349 1.00 0.27 N ATOM 304 CA MET A 21 6.848 4.644 -2.267 1.00 0.25 C ATOM 305 C MET A 21 5.649 4.662 -3.215 1.00 0.25 C ATOM 306 O MET A 21 4.797 5.543 -3.123 1.00 0.38 O ATOM 307 CB MET A 21 7.772 5.824 -2.584 1.00 0.35 C ATOM 308 CG MET A 21 8.278 6.552 -1.350 1.00 0.42 C ATOM 309 SD MET A 21 9.939 6.040 -0.873 1.00 0.95 S ATOM 310 CE MET A 21 10.921 6.869 -2.121 1.00 1.66 C ATOM 0 H MET A 21 8.445 3.443 -2.908 1.00 0.27 H new ATOM 0 HA MET A 21 6.469 4.732 -1.249 1.00 0.25 H new ATOM 0 HB2 MET A 21 8.626 5.462 -3.157 1.00 0.35 H new ATOM 0 HB3 MET A 21 7.239 6.531 -3.219 1.00 0.35 H new ATOM 0 HG2 MET A 21 8.273 7.625 -1.539 1.00 0.42 H new ATOM 0 HG3 MET A 21 7.594 6.371 -0.521 1.00 0.42 H new ATOM 0 HE1 MET A 21 11.714 6.203 -2.461 1.00 1.66 H new ATOM 0 HE2 MET A 21 10.286 7.137 -2.965 1.00 1.66 H new ATOM 0 HE3 MET A 21 11.361 7.772 -1.697 1.00 1.66 H new ATOM 320 N LYS A 22 5.587 3.702 -4.130 1.00 0.28 N ATOM 321 CA LYS A 22 4.487 3.640 -5.090 1.00 0.35 C ATOM 322 C LYS A 22 3.260 2.950 -4.497 1.00 0.32 C ATOM 323 O LYS A 22 2.148 3.471 -4.564 1.00 0.47 O ATOM 324 CB LYS A 22 4.933 2.905 -6.355 1.00 0.45 C ATOM 325 CG LYS A 22 4.293 3.440 -7.627 1.00 0.58 C ATOM 326 CD LYS A 22 3.466 2.373 -8.329 1.00 1.33 C ATOM 327 CE LYS A 22 4.314 1.552 -9.286 1.00 1.62 C ATOM 328 NZ LYS A 22 4.729 0.253 -8.687 1.00 2.35 N ATOM 0 H LYS A 22 6.279 2.960 -4.229 1.00 0.28 H new ATOM 0 HA LYS A 22 4.210 4.664 -5.341 1.00 0.35 H new ATOM 0 HB2 LYS A 22 6.017 2.978 -6.445 1.00 0.45 H new ATOM 0 HB3 LYS A 22 4.692 1.847 -6.254 1.00 0.45 H new ATOM 0 HG2 LYS A 22 3.658 4.292 -7.385 1.00 0.58 H new ATOM 0 HG3 LYS A 22 5.069 3.802 -8.301 1.00 0.58 H new ATOM 0 HD2 LYS A 22 3.013 1.716 -7.587 1.00 1.33 H new ATOM 0 HD3 LYS A 22 2.651 2.845 -8.877 1.00 1.33 H new ATOM 0 HE2 LYS A 22 3.752 1.366 -10.201 1.00 1.62 H new ATOM 0 HE3 LYS A 22 5.200 2.122 -9.566 1.00 1.62 H new ATOM 0 HZ1 LYS A 22 5.306 -0.277 -9.372 1.00 2.35 H new ATOM 0 HZ2 LYS A 22 5.287 0.430 -7.828 1.00 2.35 H new ATOM 0 HZ3 LYS A 22 3.884 -0.302 -8.443 1.00 2.35 H new ATOM 342 N TYR A 23 3.471 1.771 -3.930 1.00 0.24 N ATOM 343 CA TYR A 23 2.386 0.992 -3.338 1.00 0.23 C ATOM 344 C TYR A 23 1.634 1.774 -2.269 1.00 0.25 C ATOM 345 O TYR A 23 0.474 1.486 -1.975 1.00 0.33 O ATOM 346 CB TYR A 23 2.944 -0.281 -2.712 1.00 0.25 C ATOM 347 CG TYR A 23 3.238 -1.372 -3.708 1.00 0.25 C ATOM 348 CD1 TYR A 23 3.928 -1.099 -4.879 1.00 1.26 C ATOM 349 CD2 TYR A 23 2.831 -2.675 -3.472 1.00 1.16 C ATOM 350 CE1 TYR A 23 4.204 -2.099 -5.792 1.00 1.26 C ATOM 351 CE2 TYR A 23 3.103 -3.681 -4.375 1.00 1.18 C ATOM 352 CZ TYR A 23 3.789 -3.389 -5.535 1.00 0.36 C ATOM 353 OH TYR A 23 4.062 -4.389 -6.440 1.00 0.44 O ATOM 0 H TYR A 23 4.388 1.329 -3.866 1.00 0.24 H new ATOM 0 HA TYR A 23 1.688 0.752 -4.140 1.00 0.23 H new ATOM 0 HB2 TYR A 23 3.860 -0.038 -2.173 1.00 0.25 H new ATOM 0 HB3 TYR A 23 2.231 -0.656 -1.977 1.00 0.25 H new ATOM 0 HD1 TYR A 23 4.255 -0.090 -5.081 1.00 1.26 H new ATOM 0 HD2 TYR A 23 2.292 -2.907 -2.566 1.00 1.16 H new ATOM 0 HE1 TYR A 23 4.741 -1.872 -6.701 1.00 1.26 H new ATOM 0 HE2 TYR A 23 2.781 -4.692 -4.175 1.00 1.18 H new ATOM 0 HH TYR A 23 3.702 -5.238 -6.108 1.00 0.44 H new ATOM 363 N ARG A 24 2.311 2.737 -1.666 1.00 0.25 N ATOM 364 CA ARG A 24 1.713 3.533 -0.593 1.00 0.29 C ATOM 365 C ARG A 24 0.670 4.517 -1.112 1.00 0.31 C ATOM 366 O ARG A 24 -0.495 4.468 -0.722 1.00 0.32 O ATOM 367 CB ARG A 24 2.792 4.315 0.170 1.00 0.35 C ATOM 368 CG ARG A 24 4.200 3.769 0.008 1.00 0.36 C ATOM 369 CD ARG A 24 5.150 4.375 1.027 1.00 0.31 C ATOM 370 NE ARG A 24 6.505 3.845 0.897 1.00 0.36 N ATOM 371 CZ ARG A 24 7.605 4.532 1.209 1.00 0.39 C ATOM 372 NH1 ARG A 24 7.515 5.765 1.694 1.00 0.38 N ATOM 373 NH2 ARG A 24 8.797 3.977 1.049 1.00 0.47 N ATOM 0 H ARG A 24 3.272 2.990 -1.896 1.00 0.25 H new ATOM 0 HA ARG A 24 1.219 2.827 0.074 1.00 0.29 H new ATOM 0 HB2 ARG A 24 2.777 5.352 -0.166 1.00 0.35 H new ATOM 0 HB3 ARG A 24 2.538 4.320 1.230 1.00 0.35 H new ATOM 0 HG2 ARG A 24 4.187 2.685 0.120 1.00 0.36 H new ATOM 0 HG3 ARG A 24 4.560 3.981 -0.999 1.00 0.36 H new ATOM 0 HD2 ARG A 24 5.171 5.458 0.903 1.00 0.31 H new ATOM 0 HD3 ARG A 24 4.778 4.176 2.032 1.00 0.31 H new ATOM 0 HE ARG A 24 6.617 2.893 0.547 1.00 0.36 H new ATOM 0 HH11 ARG A 24 6.600 6.194 1.831 1.00 0.38 H new ATOM 0 HH12 ARG A 24 8.361 6.283 1.930 1.00 0.38 H new ATOM 0 HH21 ARG A 24 8.872 3.026 0.688 1.00 0.47 H new ATOM 0 HH22 ARG A 24 9.639 4.501 1.287 1.00 0.47 H new ATOM 387 N LEU A 25 1.105 5.429 -1.964 1.00 0.32 N ATOM 388 CA LEU A 25 0.220 6.450 -2.509 1.00 0.37 C ATOM 389 C LEU A 25 -0.375 6.051 -3.853 1.00 0.36 C ATOM 390 O LEU A 25 -1.529 6.357 -4.151 1.00 0.39 O ATOM 391 CB LEU A 25 0.994 7.756 -2.660 1.00 0.42 C ATOM 392 CG LEU A 25 1.860 8.152 -1.451 1.00 0.43 C ATOM 393 CD1 LEU A 25 1.214 7.717 -0.137 1.00 0.42 C ATOM 394 CD2 LEU A 25 3.258 7.563 -1.577 1.00 0.42 C ATOM 0 H LEU A 25 2.068 5.485 -2.296 1.00 0.32 H new ATOM 0 HA LEU A 25 -0.610 6.572 -1.813 1.00 0.37 H new ATOM 0 HB2 LEU A 25 1.637 7.678 -3.537 1.00 0.42 H new ATOM 0 HB3 LEU A 25 0.284 8.559 -2.856 1.00 0.42 H new ATOM 0 HG LEU A 25 1.939 9.239 -1.442 1.00 0.43 H new ATOM 0 HD11 LEU A 25 1.851 8.012 0.697 1.00 0.42 H new ATOM 0 HD12 LEU A 25 0.239 8.194 -0.035 1.00 0.42 H new ATOM 0 HD13 LEU A 25 1.090 6.634 -0.134 1.00 0.42 H new ATOM 0 HD21 LEU A 25 3.855 7.854 -0.713 1.00 0.42 H new ATOM 0 HD22 LEU A 25 3.192 6.476 -1.623 1.00 0.42 H new ATOM 0 HD23 LEU A 25 3.730 7.936 -2.486 1.00 0.42 H new ATOM 406 N ASN A 26 0.435 5.405 -4.675 1.00 0.34 N ATOM 407 CA ASN A 26 0.010 5.004 -6.009 1.00 0.36 C ATOM 408 C ASN A 26 -1.000 3.856 -5.981 1.00 0.32 C ATOM 409 O ASN A 26 -1.945 3.843 -6.769 1.00 0.38 O ATOM 410 CB ASN A 26 1.234 4.617 -6.830 1.00 0.37 C ATOM 411 CG ASN A 26 1.045 4.876 -8.312 1.00 0.54 C ATOM 412 OD1 ASN A 26 0.343 4.135 -8.999 1.00 1.22 O ATOM 413 ND2 ASN A 26 1.674 5.934 -8.812 1.00 1.28 N ATOM 0 H ASN A 26 1.394 5.146 -4.443 1.00 0.34 H new ATOM 0 HA ASN A 26 -0.496 5.853 -6.469 1.00 0.36 H new ATOM 0 HB2 ASN A 26 2.098 5.178 -6.474 1.00 0.37 H new ATOM 0 HB3 ASN A 26 1.453 3.561 -6.674 1.00 0.37 H new ATOM 0 HD21 ASN A 26 1.585 6.159 -9.803 1.00 1.28 H new ATOM 0 HD22 ASN A 26 2.246 6.521 -8.205 1.00 1.28 H new ATOM 420 N LEU A 27 -0.815 2.902 -5.074 1.00 0.27 N ATOM 421 CA LEU A 27 -1.742 1.776 -4.972 1.00 0.27 C ATOM 422 C LEU A 27 -2.752 2.015 -3.846 1.00 0.25 C ATOM 423 O LEU A 27 -3.601 2.899 -3.957 1.00 0.28 O ATOM 424 CB LEU A 27 -0.984 0.461 -4.765 1.00 0.29 C ATOM 425 CG LEU A 27 -0.512 -0.223 -6.048 1.00 0.63 C ATOM 426 CD1 LEU A 27 0.516 0.634 -6.765 1.00 0.91 C ATOM 427 CD2 LEU A 27 0.056 -1.598 -5.736 1.00 1.05 C ATOM 0 H LEU A 27 -0.044 2.883 -4.407 1.00 0.27 H new ATOM 0 HA LEU A 27 -2.292 1.697 -5.910 1.00 0.27 H new ATOM 0 HB2 LEU A 27 -0.116 0.655 -4.134 1.00 0.29 H new ATOM 0 HB3 LEU A 27 -1.627 -0.229 -4.219 1.00 0.29 H new ATOM 0 HG LEU A 27 -1.369 -0.347 -6.709 1.00 0.63 H new ATOM 0 HD11 LEU A 27 0.839 0.129 -7.675 1.00 0.91 H new ATOM 0 HD12 LEU A 27 0.073 1.596 -7.021 1.00 0.91 H new ATOM 0 HD13 LEU A 27 1.375 0.793 -6.114 1.00 0.91 H new ATOM 0 HD21 LEU A 27 0.388 -2.073 -6.659 1.00 1.05 H new ATOM 0 HD22 LEU A 27 0.902 -1.497 -5.056 1.00 1.05 H new ATOM 0 HD23 LEU A 27 -0.714 -2.212 -5.269 1.00 1.05 H new ATOM 439 N CYS A 28 -2.670 1.239 -2.764 1.00 0.25 N ATOM 440 CA CYS A 28 -3.590 1.404 -1.653 1.00 0.23 C ATOM 441 C CYS A 28 -3.043 2.406 -0.653 1.00 0.22 C ATOM 442 O CYS A 28 -1.834 2.503 -0.450 1.00 0.22 O ATOM 443 CB CYS A 28 -3.769 0.073 -0.959 1.00 0.25 C ATOM 444 SG CYS A 28 -2.212 -0.553 -0.296 1.00 0.50 S ATOM 0 H CYS A 28 -1.980 0.498 -2.640 1.00 0.25 H new ATOM 0 HA CYS A 28 -4.543 1.767 -2.037 1.00 0.23 H new ATOM 0 HB2 CYS A 28 -4.492 0.179 -0.150 1.00 0.25 H new ATOM 0 HB3 CYS A 28 -4.182 -0.651 -1.662 1.00 0.25 H new ATOM 449 N LYS A 29 -3.942 3.122 -0.014 1.00 0.24 N ATOM 450 CA LYS A 29 -3.571 4.096 0.991 1.00 0.27 C ATOM 451 C LYS A 29 -3.337 3.431 2.340 1.00 0.27 C ATOM 452 O LYS A 29 -2.277 3.563 2.941 1.00 0.30 O ATOM 453 CB LYS A 29 -4.644 5.175 1.098 1.00 0.33 C ATOM 454 CG LYS A 29 -4.769 6.016 -0.163 1.00 0.31 C ATOM 455 CD LYS A 29 -4.120 7.381 0.008 1.00 0.81 C ATOM 456 CE LYS A 29 -4.949 8.477 -0.643 1.00 0.97 C ATOM 457 NZ LYS A 29 -4.810 8.471 -2.126 1.00 1.30 N ATOM 0 H LYS A 29 -4.946 3.047 -0.175 1.00 0.24 H new ATOM 0 HA LYS A 29 -2.635 4.563 0.686 1.00 0.27 H new ATOM 0 HB2 LYS A 29 -5.604 4.705 1.311 1.00 0.33 H new ATOM 0 HB3 LYS A 29 -4.414 5.826 1.941 1.00 0.33 H new ATOM 0 HG2 LYS A 29 -4.303 5.493 -0.998 1.00 0.31 H new ATOM 0 HG3 LYS A 29 -5.822 6.142 -0.414 1.00 0.31 H new ATOM 0 HD2 LYS A 29 -3.999 7.597 1.069 1.00 0.81 H new ATOM 0 HD3 LYS A 29 -3.122 7.368 -0.431 1.00 0.81 H new ATOM 0 HE2 LYS A 29 -5.998 8.346 -0.376 1.00 0.97 H new ATOM 0 HE3 LYS A 29 -4.639 9.447 -0.253 1.00 0.97 H new ATOM 0 HZ1 LYS A 29 -5.390 9.233 -2.532 1.00 1.30 H new ATOM 0 HZ2 LYS A 29 -3.813 8.621 -2.382 1.00 1.30 H new ATOM 0 HZ3 LYS A 29 -5.129 7.555 -2.501 1.00 1.30 H new ATOM 471 N LYS A 30 -4.362 2.746 2.826 1.00 0.27 N ATOM 472 CA LYS A 30 -4.304 2.092 4.126 1.00 0.31 C ATOM 473 C LYS A 30 -3.636 0.716 4.106 1.00 0.29 C ATOM 474 O LYS A 30 -2.708 0.466 4.873 1.00 0.31 O ATOM 475 CB LYS A 30 -5.711 1.946 4.696 1.00 0.36 C ATOM 476 CG LYS A 30 -5.742 1.188 6.009 1.00 0.46 C ATOM 477 CD LYS A 30 -5.388 2.093 7.172 1.00 0.57 C ATOM 478 CE LYS A 30 -6.071 1.649 8.455 1.00 1.03 C ATOM 479 NZ LYS A 30 -5.459 2.279 9.658 1.00 1.66 N ATOM 0 H LYS A 30 -5.249 2.628 2.336 1.00 0.27 H new ATOM 0 HA LYS A 30 -3.685 2.735 4.752 1.00 0.31 H new ATOM 0 HB2 LYS A 30 -6.142 2.936 4.844 1.00 0.36 H new ATOM 0 HB3 LYS A 30 -6.340 1.430 3.970 1.00 0.36 H new ATOM 0 HG2 LYS A 30 -6.734 0.764 6.164 1.00 0.46 H new ATOM 0 HG3 LYS A 30 -5.041 0.354 5.967 1.00 0.46 H new ATOM 0 HD2 LYS A 30 -4.308 2.095 7.316 1.00 0.57 H new ATOM 0 HD3 LYS A 30 -5.680 3.117 6.939 1.00 0.57 H new ATOM 0 HE2 LYS A 30 -7.129 1.905 8.410 1.00 1.03 H new ATOM 0 HE3 LYS A 30 -6.009 0.564 8.542 1.00 1.03 H new ATOM 0 HZ1 LYS A 30 -5.954 1.950 10.512 1.00 1.66 H new ATOM 0 HZ2 LYS A 30 -4.455 2.014 9.716 1.00 1.66 H new ATOM 0 HZ3 LYS A 30 -5.541 3.313 9.588 1.00 1.66 H new ATOM 493 N THR A 31 -4.154 -0.195 3.289 1.00 0.28 N ATOM 494 CA THR A 31 -3.636 -1.562 3.256 1.00 0.32 C ATOM 495 C THR A 31 -2.116 -1.620 3.159 1.00 0.30 C ATOM 496 O THR A 31 -1.494 -2.555 3.663 1.00 0.37 O ATOM 497 CB THR A 31 -4.260 -2.353 2.115 1.00 0.33 C ATOM 498 OG1 THR A 31 -5.672 -2.356 2.223 1.00 0.44 O ATOM 499 CG2 THR A 31 -3.802 -3.790 2.090 1.00 0.54 C ATOM 0 H THR A 31 -4.925 -0.016 2.646 1.00 0.28 H new ATOM 0 HA THR A 31 -3.916 -2.016 4.207 1.00 0.32 H new ATOM 0 HB THR A 31 -3.939 -1.860 1.198 1.00 0.33 H new ATOM 0 HG1 THR A 31 -6.028 -3.184 1.838 1.00 0.44 H new ATOM 0 HG21 THR A 31 -4.277 -4.309 1.257 1.00 0.54 H new ATOM 0 HG22 THR A 31 -2.719 -3.825 1.969 1.00 0.54 H new ATOM 0 HG23 THR A 31 -4.078 -4.276 3.026 1.00 0.54 H new ATOM 507 N CYS A 32 -1.520 -0.630 2.520 1.00 0.24 N ATOM 508 CA CYS A 32 -0.060 -0.604 2.382 1.00 0.26 C ATOM 509 C CYS A 32 0.592 -0.221 3.706 1.00 0.24 C ATOM 510 O CYS A 32 1.793 -0.410 3.900 1.00 0.26 O ATOM 511 CB CYS A 32 0.380 0.359 1.271 1.00 0.31 C ATOM 512 SG CYS A 32 2.171 0.700 1.233 1.00 0.89 S ATOM 0 H CYS A 32 -2.007 0.158 2.092 1.00 0.24 H new ATOM 0 HA CYS A 32 0.267 -1.606 2.104 1.00 0.26 H new ATOM 0 HB2 CYS A 32 0.081 -0.056 0.308 1.00 0.31 H new ATOM 0 HB3 CYS A 32 -0.154 1.301 1.392 1.00 0.31 H new ATOM 517 N GLY A 33 -0.214 0.309 4.614 1.00 0.24 N ATOM 518 CA GLY A 33 0.286 0.707 5.917 1.00 0.29 C ATOM 519 C GLY A 33 0.860 2.112 5.931 1.00 0.35 C ATOM 520 O GLY A 33 1.994 2.319 6.362 1.00 0.46 O ATOM 0 H GLY A 33 -1.211 0.472 4.472 1.00 0.24 H new ATOM 0 HA2 GLY A 33 -0.523 0.644 6.645 1.00 0.29 H new ATOM 0 HA3 GLY A 33 1.056 0.003 6.235 1.00 0.29 H new ATOM 524 N THR A 34 0.076 3.084 5.469 1.00 0.34 N ATOM 525 CA THR A 34 0.525 4.475 5.446 1.00 0.44 C ATOM 526 C THR A 34 -0.594 5.433 5.846 1.00 0.52 C ATOM 527 O THR A 34 -0.341 6.458 6.480 1.00 0.68 O ATOM 528 CB THR A 34 1.061 4.856 4.064 1.00 0.51 C ATOM 529 OG1 THR A 34 1.195 6.261 3.948 1.00 1.06 O ATOM 530 CG2 THR A 34 0.192 4.386 2.923 1.00 0.54 C ATOM 0 H THR A 34 -0.866 2.936 5.108 1.00 0.34 H new ATOM 0 HA THR A 34 1.330 4.562 6.176 1.00 0.44 H new ATOM 0 HB THR A 34 2.026 4.355 3.988 1.00 0.51 H new ATOM 0 HG1 THR A 34 1.540 6.484 3.058 1.00 1.06 H new ATOM 0 HG21 THR A 34 0.637 4.693 1.976 1.00 0.54 H new ATOM 0 HG22 THR A 34 0.112 3.299 2.950 1.00 0.54 H new ATOM 0 HG23 THR A 34 -0.801 4.825 3.017 1.00 0.54 H new ATOM 538 N CYS A 35 -1.829 5.105 5.475 1.00 0.49 N ATOM 539 CA CYS A 35 -2.970 5.960 5.806 1.00 0.62 C ATOM 540 C CYS A 35 -2.965 6.328 7.287 1.00 0.95 C ATOM 541 O CYS A 35 -3.314 7.483 7.610 1.00 1.71 O ATOM 542 CB CYS A 35 -4.294 5.276 5.450 1.00 1.04 C ATOM 543 SG CYS A 35 -5.766 6.278 5.853 1.00 1.59 S ATOM 544 OXT CYS A 35 -2.612 5.459 8.111 1.00 1.64 O ATOM 0 H CYS A 35 -2.066 4.263 4.950 1.00 0.49 H new ATOM 0 HA CYS A 35 -2.876 6.871 5.215 1.00 0.62 H new ATOM 0 HB2 CYS A 35 -4.301 5.048 4.384 1.00 1.04 H new ATOM 0 HB3 CYS A 35 -4.356 4.325 5.979 1.00 1.04 H new ATOM 0 HG CYS A 35 -5.441 7.203 6.707 1.00 1.59 H new