USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=13 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 Set 1.1: A 9 LYS NZ :NH3+ -141:sc= -0.361 (180deg=-1.47!) USER MOD Set 1.2: A 31 THR OG1 : rot -160:sc= -1.74! USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -3.35! USER MOD Single : A 14 GLN : amide:sc= -1.16 K(o=-1.2,f=-3.8!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -134:sc= 0.631 USER MOD Single : A 21 MET CE :methyl -166:sc= 0 (180deg=-0.223) USER MOD Single : A 22 LYS NZ :NH3+ 145:sc= -1.06 (180deg=-1.9!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0363) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N ASP A 5 -8.045 0.559 -0.227 1.00 0.20 N ATOM 46 CA ASP A 5 -6.969 -0.236 -0.790 1.00 0.25 C ATOM 47 C ASP A 5 -7.214 -0.556 -2.258 1.00 0.23 C ATOM 48 O ASP A 5 -8.239 -1.131 -2.622 1.00 0.26 O ATOM 49 CB ASP A 5 -6.799 -1.529 0.003 1.00 0.32 C ATOM 50 CG ASP A 5 -8.028 -2.416 -0.063 1.00 0.40 C ATOM 51 OD1 ASP A 5 -8.162 -3.171 -1.048 1.00 1.24 O ATOM 52 OD2 ASP A 5 -8.855 -2.354 0.870 1.00 1.11 O ATOM 0 HA ASP A 5 -6.054 0.353 -0.724 1.00 0.25 H new ATOM 0 HB2 ASP A 5 -5.938 -2.077 -0.381 1.00 0.32 H new ATOM 0 HB3 ASP A 5 -6.584 -1.288 1.044 1.00 0.32 H new ATOM 57 N TYR A 6 -6.252 -0.184 -3.090 1.00 0.19 N ATOM 58 CA TYR A 6 -6.335 -0.430 -4.523 1.00 0.20 C ATOM 59 C TYR A 6 -6.052 -1.898 -4.851 1.00 0.19 C ATOM 60 O TYR A 6 -6.188 -2.320 -5.999 1.00 0.23 O ATOM 61 CB TYR A 6 -5.344 0.468 -5.269 1.00 0.20 C ATOM 62 CG TYR A 6 -5.937 1.148 -6.481 1.00 0.41 C ATOM 63 CD1 TYR A 6 -6.133 0.449 -7.665 1.00 1.37 C ATOM 64 CD2 TYR A 6 -6.302 2.487 -6.441 1.00 1.24 C ATOM 65 CE1 TYR A 6 -6.676 1.066 -8.776 1.00 1.54 C ATOM 66 CE2 TYR A 6 -6.846 3.112 -7.548 1.00 1.33 C ATOM 67 CZ TYR A 6 -7.030 2.397 -8.712 1.00 0.94 C ATOM 68 OH TYR A 6 -7.572 3.016 -9.816 1.00 1.21 O ATOM 0 H TYR A 6 -5.400 0.292 -2.795 1.00 0.19 H new ATOM 0 HA TYR A 6 -7.350 -0.197 -4.846 1.00 0.20 H new ATOM 0 HB2 TYR A 6 -4.969 1.228 -4.584 1.00 0.20 H new ATOM 0 HB3 TYR A 6 -4.488 -0.131 -5.581 1.00 0.20 H new ATOM 0 HD1 TYR A 6 -5.857 -0.594 -7.718 1.00 1.37 H new ATOM 0 HD2 TYR A 6 -6.159 3.050 -5.530 1.00 1.24 H new ATOM 0 HE1 TYR A 6 -6.822 0.509 -9.689 1.00 1.54 H new ATOM 0 HE2 TYR A 6 -7.125 4.154 -7.501 1.00 1.33 H new ATOM 0 HH TYR A 6 -7.767 3.953 -9.603 1.00 1.21 H new ATOM 78 N LEU A 7 -5.655 -2.673 -3.841 1.00 0.18 N ATOM 79 CA LEU A 7 -5.353 -4.088 -4.039 1.00 0.19 C ATOM 80 C LEU A 7 -5.690 -4.896 -2.791 1.00 0.20 C ATOM 81 O LEU A 7 -6.068 -4.331 -1.764 1.00 0.20 O ATOM 82 CB LEU A 7 -3.878 -4.264 -4.401 1.00 0.18 C ATOM 83 CG LEU A 7 -3.569 -4.122 -5.890 1.00 0.21 C ATOM 84 CD1 LEU A 7 -2.171 -3.569 -6.089 1.00 0.24 C ATOM 85 CD2 LEU A 7 -3.722 -5.456 -6.605 1.00 0.21 C ATOM 0 H LEU A 7 -5.536 -2.345 -2.882 1.00 0.18 H new ATOM 0 HA LEU A 7 -5.967 -4.458 -4.860 1.00 0.19 H new ATOM 0 HB2 LEU A 7 -3.292 -3.529 -3.850 1.00 0.18 H new ATOM 0 HB3 LEU A 7 -3.550 -5.249 -4.067 1.00 0.18 H new ATOM 0 HG LEU A 7 -4.285 -3.422 -6.322 1.00 0.21 H new ATOM 0 HD11 LEU A 7 -1.966 -3.474 -7.155 1.00 0.24 H new ATOM 0 HD12 LEU A 7 -2.096 -2.590 -5.616 1.00 0.24 H new ATOM 0 HD13 LEU A 7 -1.445 -4.246 -5.639 1.00 0.24 H new ATOM 0 HD21 LEU A 7 -3.497 -5.329 -7.664 1.00 0.21 H new ATOM 0 HD22 LEU A 7 -3.034 -6.182 -6.172 1.00 0.21 H new ATOM 0 HD23 LEU A 7 -4.745 -5.814 -6.492 1.00 0.21 H new ATOM 97 N PRO A 8 -5.550 -6.232 -2.852 1.00 0.21 N ATOM 98 CA PRO A 8 -5.830 -7.101 -1.724 1.00 0.23 C ATOM 99 C PRO A 8 -4.646 -7.202 -0.777 1.00 0.21 C ATOM 100 O PRO A 8 -3.538 -6.768 -1.089 1.00 0.18 O ATOM 101 CB PRO A 8 -6.137 -8.434 -2.375 1.00 0.26 C ATOM 102 CG PRO A 8 -5.260 -8.458 -3.565 1.00 0.25 C ATOM 103 CD PRO A 8 -5.082 -7.019 -4.013 1.00 0.22 C ATOM 0 HA PRO A 8 -6.647 -6.732 -1.104 1.00 0.23 H new ATOM 0 HB2 PRO A 8 -5.922 -9.265 -1.704 1.00 0.26 H new ATOM 0 HB3 PRO A 8 -7.188 -8.511 -2.652 1.00 0.26 H new ATOM 0 HG2 PRO A 8 -4.297 -8.909 -3.326 1.00 0.25 H new ATOM 0 HG3 PRO A 8 -5.704 -9.057 -4.360 1.00 0.25 H new ATOM 0 HD2 PRO A 8 -4.042 -6.800 -4.253 1.00 0.22 H new ATOM 0 HD3 PRO A 8 -5.667 -6.802 -4.906 1.00 0.22 H new ATOM 111 N LYS A 9 -4.907 -7.762 0.383 1.00 0.23 N ATOM 112 CA LYS A 9 -3.891 -7.922 1.422 1.00 0.23 C ATOM 113 C LYS A 9 -2.633 -8.612 0.895 1.00 0.22 C ATOM 114 O LYS A 9 -1.555 -8.476 1.475 1.00 0.22 O ATOM 115 CB LYS A 9 -4.463 -8.719 2.596 1.00 0.26 C ATOM 116 CG LYS A 9 -5.813 -8.208 3.077 1.00 0.30 C ATOM 117 CD LYS A 9 -5.724 -7.626 4.479 1.00 1.00 C ATOM 118 CE LYS A 9 -6.816 -6.597 4.725 1.00 1.48 C ATOM 119 NZ LYS A 9 -6.884 -5.586 3.634 1.00 2.12 N ATOM 0 H LYS A 9 -5.826 -8.122 0.641 1.00 0.23 H new ATOM 0 HA LYS A 9 -3.607 -6.924 1.755 1.00 0.23 H new ATOM 0 HB2 LYS A 9 -4.563 -9.764 2.301 1.00 0.26 H new ATOM 0 HB3 LYS A 9 -3.756 -8.688 3.425 1.00 0.26 H new ATOM 0 HG2 LYS A 9 -6.181 -7.447 2.389 1.00 0.30 H new ATOM 0 HG3 LYS A 9 -6.536 -9.023 3.066 1.00 0.30 H new ATOM 0 HD2 LYS A 9 -5.806 -8.428 5.213 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -4.747 -7.163 4.621 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -7.778 -7.102 4.812 1.00 1.48 H new ATOM 0 HE3 LYS A 9 -6.633 -6.094 5.675 1.00 1.48 H new ATOM 0 HZ1 LYS A 9 -7.073 -4.648 4.041 1.00 2.12 H new ATOM 0 HZ2 LYS A 9 -5.979 -5.566 3.123 1.00 2.12 H new ATOM 0 HZ3 LYS A 9 -7.648 -5.837 2.975 1.00 2.12 H new ATOM 133 N SER A 10 -2.774 -9.362 -0.192 1.00 0.22 N ATOM 134 CA SER A 10 -1.644 -10.080 -0.773 1.00 0.23 C ATOM 135 C SER A 10 -0.743 -9.160 -1.597 1.00 0.22 C ATOM 136 O SER A 10 0.416 -9.488 -1.851 1.00 0.24 O ATOM 137 CB SER A 10 -2.147 -11.230 -1.648 1.00 0.27 C ATOM 138 OG SER A 10 -2.668 -12.284 -0.858 1.00 1.24 O ATOM 0 H SER A 10 -3.656 -9.489 -0.688 1.00 0.22 H new ATOM 0 HA SER A 10 -1.050 -10.476 0.051 1.00 0.23 H new ATOM 0 HB2 SER A 10 -2.918 -10.864 -2.326 1.00 0.27 H new ATOM 0 HB3 SER A 10 -1.331 -11.604 -2.266 1.00 0.27 H new ATOM 0 HG SER A 10 -2.984 -13.005 -1.442 1.00 1.24 H new ATOM 144 N GLU A 11 -1.274 -8.020 -2.029 1.00 0.23 N ATOM 145 CA GLU A 11 -0.502 -7.084 -2.837 1.00 0.26 C ATOM 146 C GLU A 11 0.048 -5.945 -2.001 1.00 0.26 C ATOM 147 O GLU A 11 1.163 -5.473 -2.223 1.00 0.30 O ATOM 148 CB GLU A 11 -1.403 -6.501 -3.916 1.00 0.31 C ATOM 149 CG GLU A 11 -1.159 -7.061 -5.306 1.00 0.38 C ATOM 150 CD GLU A 11 -0.506 -6.057 -6.235 1.00 0.53 C ATOM 151 OE1 GLU A 11 0.268 -5.209 -5.743 1.00 1.16 O ATOM 152 OE2 GLU A 11 -0.767 -6.119 -7.455 1.00 1.31 O ATOM 0 H GLU A 11 -2.230 -7.724 -1.834 1.00 0.23 H new ATOM 0 HA GLU A 11 0.335 -7.627 -3.275 1.00 0.26 H new ATOM 0 HB2 GLU A 11 -2.442 -6.682 -3.642 1.00 0.31 H new ATOM 0 HB3 GLU A 11 -1.264 -5.420 -3.943 1.00 0.31 H new ATOM 0 HG2 GLU A 11 -0.526 -7.945 -5.231 1.00 0.38 H new ATOM 0 HG3 GLU A 11 -2.108 -7.383 -5.735 1.00 0.38 H new ATOM 159 N CYS A 12 -0.753 -5.498 -1.056 1.00 0.26 N ATOM 160 CA CYS A 12 -0.371 -4.399 -0.197 1.00 0.30 C ATOM 161 C CYS A 12 0.172 -4.915 1.122 1.00 0.24 C ATOM 162 O CYS A 12 -0.573 -5.400 1.974 1.00 0.28 O ATOM 163 CB CYS A 12 -1.571 -3.490 0.018 1.00 0.46 C ATOM 164 SG CYS A 12 -1.730 -2.186 -1.223 1.00 0.80 S ATOM 0 H CYS A 12 -1.678 -5.882 -0.864 1.00 0.26 H new ATOM 0 HA CYS A 12 0.424 -3.825 -0.674 1.00 0.30 H new ATOM 0 HB2 CYS A 12 -2.478 -4.094 0.015 1.00 0.46 H new ATOM 0 HB3 CYS A 12 -1.496 -3.033 1.005 1.00 0.46 H new ATOM 169 N THR A 13 1.483 -4.817 1.273 1.00 0.22 N ATOM 170 CA THR A 13 2.153 -5.280 2.473 1.00 0.20 C ATOM 171 C THR A 13 2.852 -4.123 3.169 1.00 0.22 C ATOM 172 O THR A 13 3.392 -3.234 2.513 1.00 0.23 O ATOM 173 CB THR A 13 3.165 -6.375 2.108 1.00 0.19 C ATOM 174 OG1 THR A 13 3.927 -5.997 0.977 1.00 0.19 O ATOM 175 CG2 THR A 13 2.515 -7.704 1.784 1.00 0.21 C ATOM 0 H THR A 13 2.107 -4.417 0.572 1.00 0.22 H new ATOM 0 HA THR A 13 1.412 -5.694 3.158 1.00 0.20 H new ATOM 0 HB THR A 13 3.792 -6.492 2.992 1.00 0.19 H new ATOM 0 HG1 THR A 13 4.567 -6.707 0.762 1.00 0.19 H new ATOM 0 HG21 THR A 13 3.285 -8.434 1.535 1.00 0.21 H new ATOM 0 HG22 THR A 13 1.950 -8.053 2.648 1.00 0.21 H new ATOM 0 HG23 THR A 13 1.842 -7.582 0.936 1.00 0.21 H new ATOM 183 N GLN A 14 2.854 -4.139 4.500 1.00 0.29 N ATOM 184 CA GLN A 14 3.512 -3.086 5.270 1.00 0.33 C ATOM 185 C GLN A 14 4.910 -2.840 4.714 1.00 0.28 C ATOM 186 O GLN A 14 5.433 -1.727 4.767 1.00 0.31 O ATOM 187 CB GLN A 14 3.576 -3.468 6.749 1.00 0.42 C ATOM 188 CG GLN A 14 2.251 -3.976 7.301 1.00 0.72 C ATOM 189 CD GLN A 14 1.096 -3.033 7.013 1.00 0.88 C ATOM 190 OE1 GLN A 14 0.902 -2.042 7.718 1.00 1.81 O ATOM 191 NE2 GLN A 14 0.318 -3.336 5.975 1.00 0.77 N ATOM 0 H GLN A 14 2.411 -4.864 5.064 1.00 0.29 H new ATOM 0 HA GLN A 14 2.934 -2.166 5.184 1.00 0.33 H new ATOM 0 HB2 GLN A 14 4.336 -4.237 6.885 1.00 0.42 H new ATOM 0 HB3 GLN A 14 3.893 -2.600 7.327 1.00 0.42 H new ATOM 0 HG2 GLN A 14 2.033 -4.953 6.870 1.00 0.72 H new ATOM 0 HG3 GLN A 14 2.341 -4.116 8.378 1.00 0.72 H new ATOM 0 HE21 GLN A 14 0.514 -4.167 5.416 1.00 0.77 H new ATOM 0 HE22 GLN A 14 -0.473 -2.737 5.739 1.00 0.77 H new ATOM 200 N PHE A 15 5.484 -3.893 4.144 1.00 0.25 N ATOM 201 CA PHE A 15 6.796 -3.823 3.527 1.00 0.26 C ATOM 202 C PHE A 15 6.798 -2.822 2.377 1.00 0.22 C ATOM 203 O PHE A 15 7.759 -2.080 2.182 1.00 0.24 O ATOM 204 CB PHE A 15 7.189 -5.210 3.018 1.00 0.29 C ATOM 205 CG PHE A 15 8.157 -5.928 3.911 1.00 0.37 C ATOM 206 CD1 PHE A 15 9.513 -5.653 3.839 1.00 1.14 C ATOM 207 CD2 PHE A 15 7.716 -6.875 4.820 1.00 1.25 C ATOM 208 CE1 PHE A 15 10.412 -6.308 4.656 1.00 1.17 C ATOM 209 CE2 PHE A 15 8.611 -7.535 5.642 1.00 1.29 C ATOM 210 CZ PHE A 15 9.961 -7.251 5.559 1.00 0.52 C ATOM 0 H PHE A 15 5.051 -4.816 4.098 1.00 0.25 H new ATOM 0 HA PHE A 15 7.520 -3.488 4.270 1.00 0.26 H new ATOM 0 HB2 PHE A 15 6.289 -5.816 2.910 1.00 0.29 H new ATOM 0 HB3 PHE A 15 7.628 -5.112 2.025 1.00 0.29 H new ATOM 0 HD1 PHE A 15 9.871 -4.917 3.135 1.00 1.14 H new ATOM 0 HD2 PHE A 15 6.662 -7.101 4.888 1.00 1.25 H new ATOM 0 HE1 PHE A 15 11.466 -6.084 4.589 1.00 1.17 H new ATOM 0 HE2 PHE A 15 8.256 -8.271 6.348 1.00 1.29 H new ATOM 0 HZ PHE A 15 10.662 -7.766 6.199 1.00 0.52 H new ATOM 220 N ARG A 16 5.708 -2.813 1.619 1.00 0.19 N ATOM 221 CA ARG A 16 5.563 -1.914 0.480 1.00 0.20 C ATOM 222 C ARG A 16 5.717 -0.459 0.892 1.00 0.17 C ATOM 223 O ARG A 16 6.410 0.305 0.229 1.00 0.19 O ATOM 224 CB ARG A 16 4.206 -2.128 -0.187 1.00 0.32 C ATOM 225 CG ARG A 16 3.951 -3.565 -0.589 1.00 0.24 C ATOM 226 CD ARG A 16 4.896 -4.020 -1.691 1.00 0.40 C ATOM 227 NE ARG A 16 5.849 -5.021 -1.215 1.00 0.78 N ATOM 228 CZ ARG A 16 6.494 -5.870 -2.013 1.00 0.89 C ATOM 229 NH1 ARG A 16 6.301 -5.837 -3.326 1.00 1.49 N ATOM 230 NH2 ARG A 16 7.337 -6.753 -1.497 1.00 1.39 N ATOM 0 H ARG A 16 4.906 -3.423 1.774 1.00 0.19 H new ATOM 0 HA ARG A 16 6.357 -2.146 -0.230 1.00 0.20 H new ATOM 0 HB2 ARG A 16 3.420 -1.805 0.495 1.00 0.32 H new ATOM 0 HB3 ARG A 16 4.141 -1.494 -1.072 1.00 0.32 H new ATOM 0 HG2 ARG A 16 4.068 -4.212 0.280 1.00 0.24 H new ATOM 0 HG3 ARG A 16 2.920 -3.670 -0.928 1.00 0.24 H new ATOM 0 HD2 ARG A 16 4.318 -4.434 -2.517 1.00 0.40 H new ATOM 0 HD3 ARG A 16 5.439 -3.159 -2.082 1.00 0.40 H new ATOM 0 HE ARG A 16 6.031 -5.072 -0.213 1.00 0.78 H new ATOM 0 HH11 ARG A 16 5.655 -5.158 -3.730 1.00 1.49 H new ATOM 0 HH12 ARG A 16 6.798 -6.490 -3.931 1.00 1.49 H new ATOM 0 HH21 ARG A 16 7.491 -6.782 -0.489 1.00 1.39 H new ATOM 0 HH22 ARG A 16 7.831 -7.403 -2.108 1.00 1.39 H new ATOM 244 N CYS A 17 5.070 -0.071 1.981 1.00 0.24 N ATOM 245 CA CYS A 17 5.160 1.307 2.440 1.00 0.33 C ATOM 246 C CYS A 17 6.571 1.630 2.916 1.00 0.34 C ATOM 247 O CYS A 17 7.004 2.780 2.872 1.00 0.45 O ATOM 248 CB CYS A 17 4.157 1.585 3.558 1.00 0.48 C ATOM 249 SG CYS A 17 2.471 1.952 2.974 1.00 0.58 S ATOM 0 H CYS A 17 4.486 -0.679 2.555 1.00 0.24 H new ATOM 0 HA CYS A 17 4.919 1.949 1.593 1.00 0.33 H new ATOM 0 HB2 CYS A 17 4.120 0.720 4.221 1.00 0.48 H new ATOM 0 HB3 CYS A 17 4.515 2.426 4.151 1.00 0.48 H new ATOM 254 N ARG A 18 7.277 0.609 3.380 1.00 0.30 N ATOM 255 CA ARG A 18 8.639 0.786 3.875 1.00 0.40 C ATOM 256 C ARG A 18 9.599 1.205 2.788 1.00 0.41 C ATOM 257 O ARG A 18 10.412 2.113 2.958 1.00 0.51 O ATOM 258 CB ARG A 18 9.173 -0.534 4.434 1.00 0.45 C ATOM 259 CG ARG A 18 9.718 -0.426 5.848 1.00 0.60 C ATOM 260 CD ARG A 18 9.715 -1.774 6.550 1.00 1.08 C ATOM 261 NE ARG A 18 9.449 -1.647 7.980 1.00 1.48 N ATOM 262 CZ ARG A 18 9.052 -2.655 8.753 1.00 2.14 C ATOM 263 NH1 ARG A 18 8.875 -3.865 8.238 1.00 2.62 N ATOM 264 NH2 ARG A 18 8.832 -2.454 10.045 1.00 2.87 N ATOM 0 H ARG A 18 6.932 -0.350 3.425 1.00 0.30 H new ATOM 0 HA ARG A 18 8.582 1.563 4.638 1.00 0.40 H new ATOM 0 HB2 ARG A 18 8.373 -1.274 4.419 1.00 0.45 H new ATOM 0 HB3 ARG A 18 9.961 -0.903 3.778 1.00 0.45 H new ATOM 0 HG2 ARG A 18 10.734 -0.032 5.818 1.00 0.60 H new ATOM 0 HG3 ARG A 18 9.118 0.283 6.417 1.00 0.60 H new ATOM 0 HD2 ARG A 18 8.960 -2.417 6.097 1.00 1.08 H new ATOM 0 HD3 ARG A 18 10.679 -2.261 6.403 1.00 1.08 H new ATOM 0 HE ARG A 18 9.575 -0.732 8.412 1.00 1.48 H new ATOM 0 HH11 ARG A 18 9.043 -4.026 7.245 1.00 2.62 H new ATOM 0 HH12 ARG A 18 8.571 -4.634 8.835 1.00 2.62 H new ATOM 0 HH21 ARG A 18 8.967 -1.526 10.447 1.00 2.87 H new ATOM 0 HH22 ARG A 18 8.528 -3.227 10.637 1.00 2.87 H new ATOM 278 N THR A 19 9.551 0.460 1.713 1.00 0.36 N ATOM 279 CA THR A 19 10.465 0.649 0.614 1.00 0.41 C ATOM 280 C THR A 19 9.781 1.066 -0.691 1.00 0.38 C ATOM 281 O THR A 19 10.370 1.779 -1.504 1.00 0.59 O ATOM 282 CB THR A 19 11.218 -0.663 0.480 1.00 0.48 C ATOM 283 OG1 THR A 19 12.032 -0.690 -0.678 1.00 0.56 O ATOM 284 CG2 THR A 19 10.293 -1.858 0.451 1.00 0.46 C ATOM 0 H THR A 19 8.878 -0.294 1.574 1.00 0.36 H new ATOM 0 HA THR A 19 11.138 1.481 0.819 1.00 0.41 H new ATOM 0 HB THR A 19 11.849 -0.727 1.367 1.00 0.48 H new ATOM 0 HG1 THR A 19 12.501 -1.549 -0.728 1.00 0.56 H new ATOM 0 HG21 THR A 19 10.881 -2.771 0.354 1.00 0.46 H new ATOM 0 HG22 THR A 19 9.716 -1.894 1.375 1.00 0.46 H new ATOM 0 HG23 THR A 19 9.614 -1.772 -0.397 1.00 0.46 H new ATOM 292 N SER A 20 8.548 0.616 -0.893 1.00 0.33 N ATOM 293 CA SER A 20 7.803 0.943 -2.110 1.00 0.32 C ATOM 294 C SER A 20 6.981 2.219 -1.936 1.00 0.28 C ATOM 295 O SER A 20 6.039 2.261 -1.146 1.00 0.42 O ATOM 296 CB SER A 20 6.886 -0.220 -2.497 1.00 0.35 C ATOM 297 OG SER A 20 7.411 -0.937 -3.600 1.00 0.73 O ATOM 0 H SER A 20 8.041 0.025 -0.234 1.00 0.33 H new ATOM 0 HA SER A 20 8.526 1.113 -2.907 1.00 0.32 H new ATOM 0 HB2 SER A 20 6.766 -0.891 -1.647 1.00 0.35 H new ATOM 0 HB3 SER A 20 5.895 0.161 -2.745 1.00 0.35 H new ATOM 0 HG SER A 20 6.697 -1.106 -4.250 1.00 0.73 H new ATOM 303 N MET A 21 7.345 3.257 -2.684 1.00 0.27 N ATOM 304 CA MET A 21 6.646 4.537 -2.617 1.00 0.25 C ATOM 305 C MET A 21 5.336 4.502 -3.400 1.00 0.25 C ATOM 306 O MET A 21 4.314 5.014 -2.943 1.00 0.38 O ATOM 307 CB MET A 21 7.544 5.654 -3.156 1.00 0.35 C ATOM 308 CG MET A 21 8.231 6.462 -2.066 1.00 0.42 C ATOM 309 SD MET A 21 10.024 6.517 -2.262 1.00 0.95 S ATOM 310 CE MET A 21 10.507 7.317 -0.735 1.00 1.66 C ATOM 0 H MET A 21 8.122 3.237 -3.345 1.00 0.27 H new ATOM 0 HA MET A 21 6.408 4.732 -1.571 1.00 0.25 H new ATOM 0 HB2 MET A 21 8.302 5.217 -3.806 1.00 0.35 H new ATOM 0 HB3 MET A 21 6.945 6.325 -3.771 1.00 0.35 H new ATOM 0 HG2 MET A 21 7.838 7.479 -2.071 1.00 0.42 H new ATOM 0 HG3 MET A 21 7.989 6.032 -1.094 1.00 0.42 H new ATOM 0 HE1 MET A 21 11.543 7.647 -0.809 1.00 1.66 H new ATOM 0 HE2 MET A 21 9.864 8.179 -0.556 1.00 1.66 H new ATOM 0 HE3 MET A 21 10.408 6.613 0.091 1.00 1.66 H new ATOM 320 N LYS A 22 5.379 3.908 -4.585 1.00 0.28 N ATOM 321 CA LYS A 22 4.204 3.815 -5.445 1.00 0.35 C ATOM 322 C LYS A 22 3.092 2.981 -4.806 1.00 0.32 C ATOM 323 O LYS A 22 1.933 3.072 -5.204 1.00 0.47 O ATOM 324 CB LYS A 22 4.597 3.212 -6.795 1.00 0.45 C ATOM 325 CG LYS A 22 3.471 3.205 -7.816 1.00 0.58 C ATOM 326 CD LYS A 22 3.337 1.849 -8.492 1.00 1.33 C ATOM 327 CE LYS A 22 2.023 1.731 -9.247 1.00 1.62 C ATOM 328 NZ LYS A 22 1.717 0.320 -9.613 1.00 2.35 N ATOM 0 H LYS A 22 6.219 3.481 -4.975 1.00 0.28 H new ATOM 0 HA LYS A 22 3.818 4.824 -5.589 1.00 0.35 H new ATOM 0 HB2 LYS A 22 5.439 3.772 -7.201 1.00 0.45 H new ATOM 0 HB3 LYS A 22 4.940 2.189 -6.639 1.00 0.45 H new ATOM 0 HG2 LYS A 22 2.532 3.462 -7.325 1.00 0.58 H new ATOM 0 HG3 LYS A 22 3.657 3.971 -8.569 1.00 0.58 H new ATOM 0 HD2 LYS A 22 4.168 1.701 -9.181 1.00 1.33 H new ATOM 0 HD3 LYS A 22 3.400 1.060 -7.743 1.00 1.33 H new ATOM 0 HE2 LYS A 22 1.215 2.130 -8.634 1.00 1.62 H new ATOM 0 HE3 LYS A 22 2.068 2.339 -10.151 1.00 1.62 H new ATOM 0 HZ1 LYS A 22 0.690 0.163 -9.562 1.00 2.35 H new ATOM 0 HZ2 LYS A 22 2.048 0.133 -10.581 1.00 2.35 H new ATOM 0 HZ3 LYS A 22 2.198 -0.322 -8.952 1.00 2.35 H new ATOM 342 N TYR A 23 3.448 2.154 -3.830 1.00 0.24 N ATOM 343 CA TYR A 23 2.471 1.294 -3.167 1.00 0.23 C ATOM 344 C TYR A 23 1.713 2.015 -2.055 1.00 0.25 C ATOM 345 O TYR A 23 0.543 1.726 -1.805 1.00 0.33 O ATOM 346 CB TYR A 23 3.165 0.069 -2.580 1.00 0.25 C ATOM 347 CG TYR A 23 3.552 -0.960 -3.611 1.00 0.25 C ATOM 348 CD1 TYR A 23 4.369 -0.622 -4.680 1.00 1.16 C ATOM 349 CD2 TYR A 23 3.103 -2.269 -3.514 1.00 1.26 C ATOM 350 CE1 TYR A 23 4.727 -1.562 -5.628 1.00 1.18 C ATOM 351 CE2 TYR A 23 3.456 -3.215 -4.455 1.00 1.26 C ATOM 352 CZ TYR A 23 4.268 -2.857 -5.510 1.00 0.36 C ATOM 353 OH TYR A 23 4.622 -3.797 -6.451 1.00 0.44 O ATOM 0 H TYR A 23 4.401 2.060 -3.480 1.00 0.24 H new ATOM 0 HA TYR A 23 1.748 0.997 -3.927 1.00 0.23 H new ATOM 0 HB2 TYR A 23 4.060 0.390 -2.046 1.00 0.25 H new ATOM 0 HB3 TYR A 23 2.505 -0.395 -1.846 1.00 0.25 H new ATOM 0 HD1 TYR A 23 4.731 0.391 -4.773 1.00 1.16 H new ATOM 0 HD2 TYR A 23 2.467 -2.552 -2.689 1.00 1.26 H new ATOM 0 HE1 TYR A 23 5.362 -1.284 -6.456 1.00 1.18 H new ATOM 0 HE2 TYR A 23 3.098 -4.230 -4.365 1.00 1.26 H new ATOM 0 HH TYR A 23 4.216 -4.659 -6.221 1.00 0.44 H new ATOM 363 N ARG A 24 2.390 2.922 -1.366 1.00 0.25 N ATOM 364 CA ARG A 24 1.778 3.644 -0.251 1.00 0.29 C ATOM 365 C ARG A 24 0.648 4.567 -0.689 1.00 0.31 C ATOM 366 O ARG A 24 -0.485 4.444 -0.229 1.00 0.32 O ATOM 367 CB ARG A 24 2.822 4.489 0.483 1.00 0.35 C ATOM 368 CG ARG A 24 4.124 3.776 0.767 1.00 0.36 C ATOM 369 CD ARG A 24 5.317 4.699 0.606 1.00 0.31 C ATOM 370 NE ARG A 24 6.581 3.965 0.630 1.00 0.36 N ATOM 371 CZ ARG A 24 7.756 4.525 0.916 1.00 0.39 C ATOM 372 NH1 ARG A 24 7.832 5.821 1.194 1.00 0.38 N ATOM 373 NH2 ARG A 24 8.856 3.787 0.928 1.00 0.47 N ATOM 0 H ARG A 24 3.359 3.177 -1.555 1.00 0.25 H new ATOM 0 HA ARG A 24 1.365 2.879 0.406 1.00 0.29 H new ATOM 0 HB2 ARG A 24 3.032 5.379 -0.111 1.00 0.35 H new ATOM 0 HB3 ARG A 24 2.396 4.829 1.427 1.00 0.35 H new ATOM 0 HG2 ARG A 24 4.107 3.378 1.781 1.00 0.36 H new ATOM 0 HG3 ARG A 24 4.228 2.926 0.092 1.00 0.36 H new ATOM 0 HD2 ARG A 24 5.231 5.243 -0.335 1.00 0.31 H new ATOM 0 HD3 ARG A 24 5.313 5.441 1.405 1.00 0.31 H new ATOM 0 HE ARG A 24 6.563 2.968 0.416 1.00 0.36 H new ATOM 0 HH11 ARG A 24 6.988 6.394 1.189 1.00 0.38 H new ATOM 0 HH12 ARG A 24 8.734 6.244 1.412 1.00 0.38 H new ATOM 0 HH21 ARG A 24 8.804 2.790 0.718 1.00 0.47 H new ATOM 0 HH22 ARG A 24 9.755 4.216 1.147 1.00 0.47 H new ATOM 387 N LEU A 25 0.984 5.529 -1.531 1.00 0.32 N ATOM 388 CA LEU A 25 0.020 6.526 -1.982 1.00 0.37 C ATOM 389 C LEU A 25 -0.665 6.170 -3.298 1.00 0.36 C ATOM 390 O LEU A 25 -1.862 6.405 -3.463 1.00 0.39 O ATOM 391 CB LEU A 25 0.734 7.867 -2.128 1.00 0.42 C ATOM 392 CG LEU A 25 1.712 8.220 -0.991 1.00 0.43 C ATOM 393 CD1 LEU A 25 1.247 7.641 0.344 1.00 0.42 C ATOM 394 CD2 LEU A 25 3.118 7.733 -1.321 1.00 0.42 C ATOM 0 H LEU A 25 1.920 5.644 -1.919 1.00 0.32 H new ATOM 0 HA LEU A 25 -0.768 6.570 -1.230 1.00 0.37 H new ATOM 0 HB2 LEU A 25 1.283 7.867 -3.070 1.00 0.42 H new ATOM 0 HB3 LEU A 25 -0.017 8.654 -2.196 1.00 0.42 H new ATOM 0 HG LEU A 25 1.731 9.306 -0.897 1.00 0.43 H new ATOM 0 HD11 LEU A 25 1.959 7.909 1.124 1.00 0.42 H new ATOM 0 HD12 LEU A 25 0.266 8.045 0.594 1.00 0.42 H new ATOM 0 HD13 LEU A 25 1.183 6.556 0.267 1.00 0.42 H new ATOM 0 HD21 LEU A 25 3.793 7.992 -0.506 1.00 0.42 H new ATOM 0 HD22 LEU A 25 3.107 6.651 -1.453 1.00 0.42 H new ATOM 0 HD23 LEU A 25 3.461 8.207 -2.241 1.00 0.42 H new ATOM 406 N ASN A 26 0.100 5.654 -4.245 1.00 0.34 N ATOM 407 CA ASN A 26 -0.438 5.330 -5.561 1.00 0.36 C ATOM 408 C ASN A 26 -1.363 4.112 -5.542 1.00 0.32 C ATOM 409 O ASN A 26 -2.380 4.098 -6.235 1.00 0.38 O ATOM 410 CB ASN A 26 0.710 5.118 -6.540 1.00 0.37 C ATOM 411 CG ASN A 26 0.493 5.845 -7.853 1.00 0.54 C ATOM 412 OD1 ASN A 26 0.827 7.022 -7.986 1.00 1.22 O ATOM 413 ND2 ASN A 26 -0.070 5.145 -8.831 1.00 1.28 N ATOM 0 H ASN A 26 1.093 5.450 -4.131 1.00 0.34 H new ATOM 0 HA ASN A 26 -1.050 6.173 -5.883 1.00 0.36 H new ATOM 0 HB2 ASN A 26 1.639 5.463 -6.086 1.00 0.37 H new ATOM 0 HB3 ASN A 26 0.827 4.052 -6.733 1.00 0.37 H new ATOM 0 HD21 ASN A 26 -0.241 5.581 -9.737 1.00 1.28 H new ATOM 0 HD22 ASN A 26 -0.331 4.171 -8.676 1.00 1.28 H new ATOM 420 N LEU A 27 -1.030 3.098 -4.750 1.00 0.27 N ATOM 421 CA LEU A 27 -1.874 1.906 -4.672 1.00 0.27 C ATOM 422 C LEU A 27 -2.883 2.046 -3.528 1.00 0.25 C ATOM 423 O LEU A 27 -3.795 2.869 -3.609 1.00 0.28 O ATOM 424 CB LEU A 27 -1.021 0.642 -4.516 1.00 0.29 C ATOM 425 CG LEU A 27 -0.614 -0.026 -5.830 1.00 0.63 C ATOM 426 CD1 LEU A 27 0.375 0.843 -6.588 1.00 0.91 C ATOM 427 CD2 LEU A 27 -0.028 -1.403 -5.566 1.00 1.05 C ATOM 0 H LEU A 27 -0.197 3.074 -4.162 1.00 0.27 H new ATOM 0 HA LEU A 27 -2.431 1.810 -5.604 1.00 0.27 H new ATOM 0 HB2 LEU A 27 -0.119 0.896 -3.960 1.00 0.29 H new ATOM 0 HB3 LEU A 27 -1.573 -0.080 -3.914 1.00 0.29 H new ATOM 0 HG LEU A 27 -1.505 -0.145 -6.447 1.00 0.63 H new ATOM 0 HD11 LEU A 27 0.652 0.350 -7.520 1.00 0.91 H new ATOM 0 HD12 LEU A 27 -0.083 1.807 -6.809 1.00 0.91 H new ATOM 0 HD13 LEU A 27 1.266 0.996 -5.979 1.00 0.91 H new ATOM 0 HD21 LEU A 27 0.256 -1.865 -6.512 1.00 1.05 H new ATOM 0 HD22 LEU A 27 0.852 -1.308 -4.929 1.00 1.05 H new ATOM 0 HD23 LEU A 27 -0.771 -2.025 -5.067 1.00 1.05 H new ATOM 439 N CYS A 28 -2.728 1.261 -2.461 1.00 0.25 N ATOM 440 CA CYS A 28 -3.640 1.344 -1.332 1.00 0.23 C ATOM 441 C CYS A 28 -3.113 2.327 -0.302 1.00 0.22 C ATOM 442 O CYS A 28 -1.904 2.466 -0.121 1.00 0.22 O ATOM 443 CB CYS A 28 -3.762 -0.020 -0.692 1.00 0.25 C ATOM 444 SG CYS A 28 -2.179 -0.608 -0.055 1.00 0.50 S ATOM 0 H CYS A 28 -1.986 0.569 -2.360 1.00 0.25 H new ATOM 0 HA CYS A 28 -4.613 1.684 -1.686 1.00 0.23 H new ATOM 0 HB2 CYS A 28 -4.487 0.024 0.121 1.00 0.25 H new ATOM 0 HB3 CYS A 28 -4.146 -0.731 -1.423 1.00 0.25 H new ATOM 449 N LYS A 29 -4.024 2.984 0.385 1.00 0.24 N ATOM 450 CA LYS A 29 -3.659 3.932 1.418 1.00 0.27 C ATOM 451 C LYS A 29 -3.365 3.226 2.734 1.00 0.27 C ATOM 452 O LYS A 29 -2.289 3.362 3.304 1.00 0.30 O ATOM 453 CB LYS A 29 -4.769 4.966 1.602 1.00 0.33 C ATOM 454 CG LYS A 29 -5.030 5.790 0.351 1.00 0.31 C ATOM 455 CD LYS A 29 -4.745 7.267 0.581 1.00 0.81 C ATOM 456 CE LYS A 29 -4.377 7.975 -0.714 1.00 0.97 C ATOM 457 NZ LYS A 29 -5.403 8.980 -1.109 1.00 1.30 N ATOM 0 H LYS A 29 -5.029 2.878 0.246 1.00 0.24 H new ATOM 0 HA LYS A 29 -2.749 4.443 1.103 1.00 0.27 H new ATOM 0 HB2 LYS A 29 -5.688 4.456 1.892 1.00 0.33 H new ATOM 0 HB3 LYS A 29 -4.503 5.634 2.421 1.00 0.33 H new ATOM 0 HG2 LYS A 29 -4.407 5.422 -0.464 1.00 0.31 H new ATOM 0 HG3 LYS A 29 -6.067 5.663 0.042 1.00 0.31 H new ATOM 0 HD2 LYS A 29 -5.622 7.743 1.020 1.00 0.81 H new ATOM 0 HD3 LYS A 29 -3.931 7.374 1.298 1.00 0.81 H new ATOM 0 HE2 LYS A 29 -3.412 8.468 -0.596 1.00 0.97 H new ATOM 0 HE3 LYS A 29 -4.264 7.239 -1.510 1.00 0.97 H new ATOM 0 HZ1 LYS A 29 -5.115 9.440 -1.996 1.00 1.30 H new ATOM 0 HZ2 LYS A 29 -6.318 8.506 -1.246 1.00 1.30 H new ATOM 0 HZ3 LYS A 29 -5.493 9.697 -0.361 1.00 1.30 H new ATOM 471 N LYS A 30 -4.359 2.500 3.228 1.00 0.27 N ATOM 472 CA LYS A 30 -4.245 1.801 4.501 1.00 0.31 C ATOM 473 C LYS A 30 -3.557 0.439 4.410 1.00 0.29 C ATOM 474 O LYS A 30 -2.615 0.169 5.152 1.00 0.31 O ATOM 475 CB LYS A 30 -5.630 1.617 5.115 1.00 0.36 C ATOM 476 CG LYS A 30 -5.618 0.770 6.374 1.00 0.46 C ATOM 477 CD LYS A 30 -5.180 1.578 7.581 1.00 0.57 C ATOM 478 CE LYS A 30 -5.990 1.223 8.818 1.00 1.03 C ATOM 479 NZ LYS A 30 -5.890 -0.225 9.155 1.00 1.66 N ATOM 0 H LYS A 30 -5.259 2.379 2.763 1.00 0.27 H new ATOM 0 HA LYS A 30 -3.612 2.429 5.128 1.00 0.31 H new ATOM 0 HB2 LYS A 30 -6.050 2.596 5.347 1.00 0.36 H new ATOM 0 HB3 LYS A 30 -6.288 1.154 4.380 1.00 0.36 H new ATOM 0 HG2 LYS A 30 -6.613 0.362 6.549 1.00 0.46 H new ATOM 0 HG3 LYS A 30 -4.946 -0.077 6.238 1.00 0.46 H new ATOM 0 HD2 LYS A 30 -4.122 1.399 7.775 1.00 0.57 H new ATOM 0 HD3 LYS A 30 -5.289 2.641 7.367 1.00 0.57 H new ATOM 0 HE2 LYS A 30 -5.640 1.817 9.663 1.00 1.03 H new ATOM 0 HE3 LYS A 30 -7.035 1.486 8.655 1.00 1.03 H new ATOM 0 HZ1 LYS A 30 -6.327 -0.396 10.083 1.00 1.66 H new ATOM 0 HZ2 LYS A 30 -6.384 -0.785 8.431 1.00 1.66 H new ATOM 0 HZ3 LYS A 30 -4.889 -0.506 9.187 1.00 1.66 H new ATOM 493 N THR A 31 -4.072 -0.444 3.559 1.00 0.28 N ATOM 494 CA THR A 31 -3.533 -1.799 3.459 1.00 0.32 C ATOM 495 C THR A 31 -2.016 -1.826 3.340 1.00 0.30 C ATOM 496 O THR A 31 -1.371 -2.772 3.792 1.00 0.37 O ATOM 497 CB THR A 31 -4.155 -2.549 2.289 1.00 0.33 C ATOM 498 OG1 THR A 31 -5.566 -2.578 2.405 1.00 0.44 O ATOM 499 CG2 THR A 31 -3.672 -3.976 2.199 1.00 0.54 C ATOM 0 H THR A 31 -4.854 -0.250 2.934 1.00 0.28 H new ATOM 0 HA THR A 31 -3.796 -2.298 4.392 1.00 0.32 H new ATOM 0 HB THR A 31 -3.851 -2.011 1.391 1.00 0.33 H new ATOM 0 HG1 THR A 31 -5.925 -3.304 1.853 1.00 0.44 H new ATOM 0 HG21 THR A 31 -4.145 -4.467 1.349 1.00 0.54 H new ATOM 0 HG22 THR A 31 -2.590 -3.986 2.068 1.00 0.54 H new ATOM 0 HG23 THR A 31 -3.932 -4.507 3.115 1.00 0.54 H new ATOM 507 N CYS A 32 -1.447 -0.801 2.735 1.00 0.24 N ATOM 508 CA CYS A 32 0.009 -0.748 2.575 1.00 0.26 C ATOM 509 C CYS A 32 0.678 -0.416 3.903 1.00 0.24 C ATOM 510 O CYS A 32 1.883 -0.603 4.070 1.00 0.26 O ATOM 511 CB CYS A 32 0.418 0.271 1.502 1.00 0.31 C ATOM 512 SG CYS A 32 2.202 0.641 1.451 1.00 0.89 S ATOM 0 H CYS A 32 -1.952 -0.003 2.350 1.00 0.24 H new ATOM 0 HA CYS A 32 0.344 -1.732 2.247 1.00 0.26 H new ATOM 0 HB2 CYS A 32 0.110 -0.105 0.526 1.00 0.31 H new ATOM 0 HB3 CYS A 32 -0.128 1.199 1.673 1.00 0.31 H new ATOM 517 N GLY A 33 -0.116 0.067 4.846 1.00 0.24 N ATOM 518 CA GLY A 33 0.404 0.414 6.155 1.00 0.29 C ATOM 519 C GLY A 33 0.931 1.837 6.229 1.00 0.35 C ATOM 520 O GLY A 33 2.047 2.065 6.697 1.00 0.46 O ATOM 0 H GLY A 33 -1.117 0.226 4.729 1.00 0.24 H new ATOM 0 HA2 GLY A 33 -0.383 0.285 6.898 1.00 0.29 H new ATOM 0 HA3 GLY A 33 1.205 -0.278 6.416 1.00 0.29 H new ATOM 524 N THR A 34 0.128 2.798 5.777 1.00 0.34 N ATOM 525 CA THR A 34 0.529 4.205 5.810 1.00 0.44 C ATOM 526 C THR A 34 -0.629 5.101 6.241 1.00 0.52 C ATOM 527 O THR A 34 -0.425 6.107 6.921 1.00 0.68 O ATOM 528 CB THR A 34 1.054 4.662 4.445 1.00 0.51 C ATOM 529 OG1 THR A 34 1.206 6.070 4.415 1.00 1.06 O ATOM 530 CG2 THR A 34 0.160 4.277 3.290 1.00 0.54 C ATOM 0 H THR A 34 -0.799 2.631 5.386 1.00 0.34 H new ATOM 0 HA THR A 34 1.331 4.293 6.543 1.00 0.44 H new ATOM 0 HB THR A 34 2.010 4.153 4.324 1.00 0.51 H new ATOM 0 HG1 THR A 34 1.543 6.344 3.537 1.00 1.06 H new ATOM 0 HG21 THR A 34 0.597 4.634 2.357 1.00 0.54 H new ATOM 0 HG22 THR A 34 0.061 3.192 3.252 1.00 0.54 H new ATOM 0 HG23 THR A 34 -0.824 4.727 3.426 1.00 0.54 H new ATOM 538 N CYS A 35 -1.844 4.735 5.843 1.00 0.49 N ATOM 539 CA CYS A 35 -3.029 5.515 6.192 1.00 0.62 C ATOM 540 C CYS A 35 -3.142 5.691 7.704 1.00 0.95 C ATOM 541 O CYS A 35 -3.356 6.838 8.151 1.00 1.71 O ATOM 542 CB CYS A 35 -4.289 4.839 5.652 1.00 1.04 C ATOM 543 SG CYS A 35 -5.714 5.957 5.450 1.00 1.59 S ATOM 544 OXT CYS A 35 -3.015 4.681 8.427 1.00 1.64 O ATOM 0 H CYS A 35 -2.034 3.906 5.280 1.00 0.49 H new ATOM 0 HA CYS A 35 -2.929 6.500 5.736 1.00 0.62 H new ATOM 0 HB2 CYS A 35 -4.059 4.385 4.688 1.00 1.04 H new ATOM 0 HB3 CYS A 35 -4.570 4.030 6.326 1.00 1.04 H new ATOM 0 HG CYS A 35 -6.728 5.288 4.986 1.00 1.59 H new