USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 255 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 24 SER OG : rot 120:sc= -0.802 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -0.843 K(o=-1.6,f=1.1) USER MOD Set 2.1: A 13 ASN : amide:sc= 1.09 K(o=2.3,f=-6.1!) USER MOD Set 2.2: A 15 LYS NZ :NH3+ 173:sc= 1.25 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 161:sc= -0.0648 (180deg=-0.418) USER MOD Single : A 17 CYS SG : rot 106:sc= 1.12 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 31 LYS NZ :NH3+ -164:sc= 0.902 (180deg=0.728) USER MOD Single : A 32 TYR OH : rot 180:sc= -0.649 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 3 -5.361 6.732 0.728 1.00 0.00 N ATOM 26 CA LEU A 3 -4.820 5.536 1.357 1.00 0.00 C ATOM 27 C LEU A 3 -3.405 5.318 0.889 1.00 0.00 C ATOM 28 O LEU A 3 -3.164 5.107 -0.308 1.00 0.00 O ATOM 29 CB LEU A 3 -5.626 4.316 0.986 1.00 0.00 C ATOM 30 CG LEU A 3 -7.120 4.379 1.246 1.00 0.00 C ATOM 31 CD1 LEU A 3 -7.775 3.115 0.739 1.00 0.00 C ATOM 32 CD2 LEU A 3 -7.400 4.573 2.732 1.00 0.00 C ATOM 0 HA LEU A 3 -4.857 5.680 2.437 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.474 4.118 -0.075 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.222 3.463 1.531 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.538 5.233 0.713 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.848 3.161 0.926 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.597 3.017 -0.332 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.353 2.254 1.257 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.477 4.616 2.897 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.980 3.739 3.293 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.944 5.504 3.070 1.00 0.00 H new ATOM 44 N GLY A 4 -2.512 5.361 1.820 1.00 0.00 N ATOM 45 CA GLY A 4 -1.107 5.207 1.581 1.00 0.00 C ATOM 46 C GLY A 4 -0.346 5.401 2.876 1.00 0.00 C ATOM 47 O GLY A 4 -0.676 4.766 3.873 1.00 0.00 O ATOM 0 H GLY A 4 -2.743 5.509 2.802 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.904 4.217 1.173 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.773 5.932 0.839 1.00 0.00 H new ATOM 51 N ALA A 5 0.679 6.249 2.838 1.00 0.00 N ATOM 52 CA ALA A 5 1.469 6.691 4.018 1.00 0.00 C ATOM 53 C ALA A 5 1.912 5.565 4.961 1.00 0.00 C ATOM 54 O ALA A 5 1.901 5.735 6.183 1.00 0.00 O ATOM 55 CB ALA A 5 0.702 7.756 4.786 1.00 0.00 C ATOM 0 H ALA A 5 1.004 6.668 1.967 1.00 0.00 H new ATOM 0 HA ALA A 5 2.394 7.101 3.614 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.287 8.075 5.649 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.518 8.612 4.136 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.250 7.346 5.124 1.00 0.00 H new ATOM 61 N PHE A 6 2.318 4.433 4.395 1.00 0.00 N ATOM 62 CA PHE A 6 2.829 3.278 5.160 1.00 0.00 C ATOM 63 C PHE A 6 1.766 2.661 6.067 1.00 0.00 C ATOM 64 O PHE A 6 2.085 1.926 6.997 1.00 0.00 O ATOM 65 CB PHE A 6 4.096 3.642 5.965 1.00 0.00 C ATOM 66 CG PHE A 6 5.222 4.151 5.111 1.00 0.00 C ATOM 67 CD1 PHE A 6 5.499 5.506 5.039 1.00 0.00 C ATOM 68 CD2 PHE A 6 5.990 3.276 4.371 1.00 0.00 C ATOM 69 CE1 PHE A 6 6.521 5.974 4.245 1.00 0.00 C ATOM 70 CE2 PHE A 6 7.013 3.736 3.576 1.00 0.00 C ATOM 71 CZ PHE A 6 7.281 5.088 3.510 1.00 0.00 C ATOM 0 H PHE A 6 2.306 4.280 3.387 1.00 0.00 H new ATOM 0 HA PHE A 6 3.102 2.521 4.424 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.841 4.400 6.706 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.434 2.762 6.512 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.906 6.203 5.612 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.785 2.217 4.417 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.728 7.033 4.197 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.607 3.039 3.003 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.083 5.451 2.885 1.00 0.00 H new ATOM 81 N ARG A 7 0.511 2.925 5.776 1.00 0.00 N ATOM 82 CA ARG A 7 -0.563 2.347 6.535 1.00 0.00 C ATOM 83 C ARG A 7 -0.769 0.924 6.112 1.00 0.00 C ATOM 84 O ARG A 7 -0.610 0.589 4.925 1.00 0.00 O ATOM 85 CB ARG A 7 -1.858 3.153 6.417 1.00 0.00 C ATOM 86 CG ARG A 7 -1.807 4.517 7.090 1.00 0.00 C ATOM 87 CD ARG A 7 -1.596 4.391 8.596 1.00 0.00 C ATOM 88 NE ARG A 7 -2.682 3.636 9.249 1.00 0.00 N ATOM 89 CZ ARG A 7 -2.534 2.762 10.269 1.00 0.00 C ATOM 90 NH1 ARG A 7 -1.325 2.495 10.771 1.00 0.00 N ATOM 91 NH2 ARG A 7 -3.607 2.170 10.775 1.00 0.00 N ATOM 0 H ARG A 7 0.214 3.538 5.017 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.283 2.371 7.588 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.093 3.290 5.361 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.673 2.575 6.853 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.000 5.107 6.657 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.735 5.055 6.895 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.645 3.895 8.788 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.531 5.386 9.037 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.628 3.787 8.900 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.500 2.953 10.384 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.227 1.833 11.541 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.531 2.376 10.394 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.509 1.508 11.545 1.00 0.00 H new ATOM 105 N LYS A 8 -1.111 0.106 7.081 1.00 0.00 N ATOM 106 CA LYS A 8 -1.274 -1.335 6.918 1.00 0.00 C ATOM 107 C LYS A 8 -2.335 -1.642 5.877 1.00 0.00 C ATOM 108 O LYS A 8 -3.288 -0.860 5.698 1.00 0.00 O ATOM 109 CB LYS A 8 -1.698 -1.942 8.251 1.00 0.00 C ATOM 110 CG LYS A 8 -0.873 -1.454 9.434 1.00 0.00 C ATOM 111 CD LYS A 8 -1.319 -2.094 10.735 1.00 0.00 C ATOM 112 CE LYS A 8 -0.931 -3.558 10.812 1.00 0.00 C ATOM 113 NZ LYS A 8 0.531 -3.728 10.821 1.00 0.00 N ATOM 0 H LYS A 8 -1.290 0.425 8.033 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.325 -1.759 6.589 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.747 -1.708 8.430 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.620 -3.027 8.188 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.179 -1.679 9.261 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.958 -0.370 9.514 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.875 -1.557 11.574 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.401 -2.000 10.833 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.356 -4.001 11.713 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.356 -4.093 9.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.769 -4.671 11.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.898 -3.633 9.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.961 -3.000 11.427 1.00 0.00 H new ATOM 127 N CYS A 9 -2.182 -2.735 5.198 1.00 0.00 N ATOM 128 CA CYS A 9 -3.125 -3.138 4.193 1.00 0.00 C ATOM 129 C CYS A 9 -3.056 -4.633 3.983 1.00 0.00 C ATOM 130 O CYS A 9 -2.110 -5.288 4.430 1.00 0.00 O ATOM 131 CB CYS A 9 -2.841 -2.399 2.882 1.00 0.00 C ATOM 132 SG CYS A 9 -1.116 -2.544 2.327 1.00 0.00 S ATOM 0 H CYS A 9 -1.399 -3.377 5.322 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.130 -2.882 4.527 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.498 -2.789 2.105 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.086 -1.344 3.008 1.00 0.00 H new ATOM 137 N ILE A 10 -4.069 -5.170 3.356 1.00 0.00 N ATOM 138 CA ILE A 10 -4.108 -6.561 3.013 1.00 0.00 C ATOM 139 C ILE A 10 -3.791 -6.684 1.519 1.00 0.00 C ATOM 140 O ILE A 10 -4.564 -6.240 0.695 1.00 0.00 O ATOM 141 CB ILE A 10 -5.497 -7.164 3.349 1.00 0.00 C ATOM 142 CG1 ILE A 10 -5.766 -7.079 4.870 1.00 0.00 C ATOM 143 CG2 ILE A 10 -5.622 -8.591 2.854 1.00 0.00 C ATOM 144 CD1 ILE A 10 -4.755 -7.815 5.740 1.00 0.00 C ATOM 0 H ILE A 10 -4.896 -4.647 3.068 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.372 -7.119 3.591 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.253 -6.575 2.829 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.781 -6.029 5.164 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.759 -7.481 5.072 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.608 -8.979 3.108 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.491 -8.614 1.772 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.857 -9.208 3.325 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.026 -7.699 6.790 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.754 -8.874 5.480 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.761 -7.400 5.574 1.00 0.00 H new ATOM 156 N PRO A 11 -2.638 -7.274 1.167 1.00 0.00 N ATOM 157 CA PRO A 11 -2.124 -7.306 -0.225 1.00 0.00 C ATOM 158 C PRO A 11 -3.025 -7.990 -1.255 1.00 0.00 C ATOM 159 O PRO A 11 -3.046 -7.575 -2.424 1.00 0.00 O ATOM 160 CB PRO A 11 -0.805 -8.058 -0.111 1.00 0.00 C ATOM 161 CG PRO A 11 -0.429 -7.966 1.324 1.00 0.00 C ATOM 162 CD PRO A 11 -1.709 -7.947 2.092 1.00 0.00 C ATOM 0 HA PRO A 11 -2.048 -6.286 -0.602 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -0.915 -9.096 -0.424 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.041 -7.612 -0.748 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.189 -8.814 1.619 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.153 -7.065 1.516 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.045 -8.953 2.341 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.609 -7.403 3.031 1.00 0.00 H new ATOM 170 N ASP A 12 -3.767 -9.015 -0.852 1.00 0.00 N ATOM 171 CA ASP A 12 -4.613 -9.740 -1.823 1.00 0.00 C ATOM 172 C ASP A 12 -5.866 -8.946 -2.160 1.00 0.00 C ATOM 173 O ASP A 12 -6.579 -9.263 -3.102 1.00 0.00 O ATOM 174 CB ASP A 12 -4.966 -11.172 -1.381 1.00 0.00 C ATOM 175 CG ASP A 12 -5.952 -11.246 -0.250 1.00 0.00 C ATOM 176 OD1 ASP A 12 -5.555 -11.085 0.905 1.00 0.00 O ATOM 177 OD2 ASP A 12 -7.145 -11.526 -0.494 1.00 0.00 O ATOM 0 H ASP A 12 -3.809 -9.363 0.106 1.00 0.00 H new ATOM 0 HA ASP A 12 -4.012 -9.843 -2.727 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -5.370 -11.714 -2.236 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.051 -11.684 -1.083 1.00 0.00 H new ATOM 182 N ASN A 13 -6.116 -7.913 -1.395 1.00 0.00 N ATOM 183 CA ASN A 13 -7.180 -6.978 -1.678 1.00 0.00 C ATOM 184 C ASN A 13 -6.642 -5.603 -1.403 1.00 0.00 C ATOM 185 O ASN A 13 -6.872 -5.014 -0.333 1.00 0.00 O ATOM 186 CB ASN A 13 -8.455 -7.243 -0.862 1.00 0.00 C ATOM 187 CG ASN A 13 -9.599 -6.321 -1.281 1.00 0.00 C ATOM 188 OD1 ASN A 13 -9.773 -5.221 -0.742 1.00 0.00 O ATOM 189 ND2 ASN A 13 -10.387 -6.760 -2.222 1.00 0.00 N ATOM 0 H ASN A 13 -5.584 -7.694 -0.552 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.483 -7.088 -2.719 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.760 -8.282 -0.991 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.244 -7.102 0.198 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -11.174 -6.192 -2.534 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -10.216 -7.672 -2.646 1.00 0.00 H new ATOM 196 N ASP A 14 -5.834 -5.148 -2.326 1.00 0.00 N ATOM 197 CA ASP A 14 -5.116 -3.894 -2.203 1.00 0.00 C ATOM 198 C ASP A 14 -6.059 -2.724 -2.067 1.00 0.00 C ATOM 199 O ASP A 14 -6.897 -2.450 -2.949 1.00 0.00 O ATOM 200 CB ASP A 14 -4.177 -3.692 -3.415 1.00 0.00 C ATOM 201 CG ASP A 14 -3.400 -2.359 -3.445 1.00 0.00 C ATOM 202 OD1 ASP A 14 -2.149 -2.392 -3.484 1.00 0.00 O ATOM 203 OD2 ASP A 14 -4.010 -1.270 -3.519 1.00 0.00 O ATOM 0 H ASP A 14 -5.650 -5.642 -3.199 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.517 -3.942 -1.294 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.458 -4.511 -3.435 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.770 -3.766 -4.327 1.00 0.00 H new ATOM 208 N LYS A 15 -5.975 -2.078 -0.948 1.00 0.00 N ATOM 209 CA LYS A 15 -6.653 -0.852 -0.753 1.00 0.00 C ATOM 210 C LYS A 15 -5.608 0.214 -0.556 1.00 0.00 C ATOM 211 O LYS A 15 -5.158 0.469 0.566 1.00 0.00 O ATOM 212 CB LYS A 15 -7.608 -0.881 0.448 1.00 0.00 C ATOM 213 CG LYS A 15 -8.823 -1.787 0.321 1.00 0.00 C ATOM 214 CD LYS A 15 -9.692 -1.653 1.566 1.00 0.00 C ATOM 215 CE LYS A 15 -10.980 -2.455 1.477 1.00 0.00 C ATOM 216 NZ LYS A 15 -10.750 -3.913 1.416 1.00 0.00 N ATOM 0 H LYS A 15 -5.430 -2.393 -0.145 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.274 -0.652 -1.626 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.042 -1.189 1.328 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.957 0.135 0.632 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.397 -1.520 -0.566 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.506 -2.822 0.196 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.124 -1.982 2.436 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.934 -0.602 1.722 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.604 -2.227 2.341 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.535 -2.143 0.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.661 -4.411 1.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.282 -4.153 0.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.144 -4.202 2.210 1.00 0.00 H new ATOM 230 N CYS A 16 -5.165 0.757 -1.633 1.00 0.00 N ATOM 231 CA CYS A 16 -4.244 1.792 -1.648 1.00 0.00 C ATOM 232 C CYS A 16 -4.656 2.581 -2.857 1.00 0.00 C ATOM 233 O CYS A 16 -5.209 1.997 -3.791 1.00 0.00 O ATOM 234 CB CYS A 16 -2.845 1.214 -1.791 1.00 0.00 C ATOM 235 SG CYS A 16 -1.592 2.185 -0.948 1.00 0.00 S ATOM 0 H CYS A 16 -5.461 0.464 -2.564 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.225 2.403 -0.746 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.836 0.198 -1.396 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.593 1.146 -2.849 1.00 0.00 H new ATOM 240 N CYS A 17 -4.455 3.860 -2.866 1.00 0.00 N ATOM 241 CA CYS A 17 -5.058 4.668 -3.916 1.00 0.00 C ATOM 242 C CYS A 17 -4.387 4.610 -5.289 1.00 0.00 C ATOM 243 O CYS A 17 -5.043 4.925 -6.286 1.00 0.00 O ATOM 244 CB CYS A 17 -5.303 6.094 -3.441 1.00 0.00 C ATOM 245 SG CYS A 17 -6.433 6.147 -2.009 1.00 0.00 S ATOM 0 H CYS A 17 -3.895 4.372 -2.184 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.020 4.191 -4.104 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.353 6.556 -3.172 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.723 6.682 -4.257 1.00 0.00 H new ATOM 0 HG CYS A 17 -5.756 6.413 -0.932 1.00 0.00 H new ATOM 250 N ARG A 18 -3.122 4.145 -5.367 1.00 0.00 N ATOM 251 CA ARG A 18 -2.362 4.134 -6.610 1.00 0.00 C ATOM 252 C ARG A 18 -2.232 5.557 -7.238 1.00 0.00 C ATOM 253 O ARG A 18 -2.769 6.514 -6.697 1.00 0.00 O ATOM 254 CB ARG A 18 -2.939 3.116 -7.598 1.00 0.00 C ATOM 255 CG ARG A 18 -2.542 1.668 -7.348 1.00 0.00 C ATOM 256 CD ARG A 18 -3.438 0.978 -6.330 1.00 0.00 C ATOM 257 NE ARG A 18 -2.936 -0.358 -5.939 1.00 0.00 N ATOM 258 CZ ARG A 18 -2.626 -1.391 -6.758 1.00 0.00 C ATOM 259 NH1 ARG A 18 -2.917 -1.355 -8.059 1.00 0.00 N ATOM 260 NH2 ARG A 18 -2.097 -2.486 -6.241 1.00 0.00 N ATOM 0 H ARG A 18 -2.611 3.771 -4.567 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.347 3.817 -6.368 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.026 3.187 -7.573 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.625 3.393 -8.604 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.578 1.119 -8.289 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.510 1.634 -6.999 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.521 1.604 -5.442 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.441 0.878 -6.744 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.809 -0.519 -4.940 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.382 -0.538 -8.455 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.674 -2.144 -8.658 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.927 -2.545 -5.237 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.859 -3.272 -6.846 1.00 0.00 H new ATOM 274 N PRO A 19 -1.417 5.758 -8.308 1.00 0.00 N ATOM 275 CA PRO A 19 -0.499 4.750 -8.904 1.00 0.00 C ATOM 276 C PRO A 19 0.776 4.644 -8.099 1.00 0.00 C ATOM 277 O PRO A 19 1.498 3.660 -8.176 1.00 0.00 O ATOM 278 CB PRO A 19 -0.176 5.343 -10.295 1.00 0.00 C ATOM 279 CG PRO A 19 -1.110 6.498 -10.464 1.00 0.00 C ATOM 280 CD PRO A 19 -1.387 7.000 -9.088 1.00 0.00 C ATOM 0 HA PRO A 19 -0.937 3.753 -8.938 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.863 5.667 -10.352 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.322 4.602 -11.081 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.662 7.276 -11.082 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.030 6.188 -10.960 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.611 7.682 -8.739 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.333 7.539 -9.033 1.00 0.00 H new ATOM 288 N ASN A 20 1.003 5.655 -7.290 1.00 0.00 N ATOM 289 CA ASN A 20 2.227 5.781 -6.507 1.00 0.00 C ATOM 290 C ASN A 20 2.143 4.950 -5.255 1.00 0.00 C ATOM 291 O ASN A 20 3.158 4.595 -4.667 1.00 0.00 O ATOM 292 CB ASN A 20 2.463 7.242 -6.093 1.00 0.00 C ATOM 293 CG ASN A 20 2.392 8.228 -7.242 1.00 0.00 C ATOM 294 OD1 ASN A 20 2.651 7.885 -8.399 1.00 0.00 O ATOM 295 ND2 ASN A 20 2.059 9.454 -6.939 1.00 0.00 N ATOM 0 H ASN A 20 0.344 6.421 -7.151 1.00 0.00 H new ATOM 0 HA ASN A 20 3.049 5.435 -7.133 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.723 7.520 -5.343 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.442 7.321 -5.620 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.006 10.164 -7.670 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.852 9.702 -5.972 1.00 0.00 H new ATOM 302 N LEU A 21 0.931 4.640 -4.860 1.00 0.00 N ATOM 303 CA LEU A 21 0.680 3.939 -3.623 1.00 0.00 C ATOM 304 C LEU A 21 0.234 2.542 -3.919 1.00 0.00 C ATOM 305 O LEU A 21 -0.800 2.342 -4.567 1.00 0.00 O ATOM 306 CB LEU A 21 -0.418 4.663 -2.847 1.00 0.00 C ATOM 307 CG LEU A 21 -0.204 6.168 -2.704 1.00 0.00 C ATOM 308 CD1 LEU A 21 -1.437 6.837 -2.140 1.00 0.00 C ATOM 309 CD2 LEU A 21 0.996 6.428 -1.812 1.00 0.00 C ATOM 0 H LEU A 21 0.089 4.867 -5.389 1.00 0.00 H new ATOM 0 HA LEU A 21 1.594 3.911 -3.030 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.372 4.490 -3.345 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.493 4.223 -1.853 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.016 6.591 -3.691 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.260 7.908 -2.048 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.282 6.665 -2.807 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.660 6.420 -1.158 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.148 7.503 -1.711 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.820 5.992 -0.829 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.883 5.976 -2.255 1.00 0.00 H new ATOM 321 N VAL A 22 0.980 1.597 -3.453 1.00 0.00 N ATOM 322 CA VAL A 22 0.665 0.212 -3.656 1.00 0.00 C ATOM 323 C VAL A 22 0.890 -0.541 -2.352 1.00 0.00 C ATOM 324 O VAL A 22 1.792 -0.186 -1.558 1.00 0.00 O ATOM 325 CB VAL A 22 1.522 -0.405 -4.812 1.00 0.00 C ATOM 326 CG1 VAL A 22 3.009 -0.371 -4.493 1.00 0.00 C ATOM 327 CG2 VAL A 22 1.073 -1.821 -5.151 1.00 0.00 C ATOM 0 H VAL A 22 1.832 1.759 -2.916 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.380 0.124 -3.953 1.00 0.00 H new ATOM 0 HB VAL A 22 1.358 0.217 -5.692 1.00 0.00 H new ATOM 0 HG11 VAL A 22 3.569 -0.808 -5.320 1.00 0.00 H new ATOM 0 HG12 VAL A 22 3.326 0.661 -4.346 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.199 -0.942 -3.584 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.691 -2.215 -5.957 1.00 0.00 H new ATOM 0 HG22 VAL A 22 1.176 -2.456 -4.271 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.030 -1.806 -5.467 1.00 0.00 H new ATOM 337 N CYS A 23 0.067 -1.522 -2.098 1.00 0.00 N ATOM 338 CA CYS A 23 0.200 -2.329 -0.930 1.00 0.00 C ATOM 339 C CYS A 23 1.314 -3.334 -1.168 1.00 0.00 C ATOM 340 O CYS A 23 1.150 -4.294 -1.941 1.00 0.00 O ATOM 341 CB CYS A 23 -1.124 -3.044 -0.631 1.00 0.00 C ATOM 342 SG CYS A 23 -1.145 -3.991 0.916 1.00 0.00 S ATOM 0 H CYS A 23 -0.715 -1.780 -2.701 1.00 0.00 H new ATOM 0 HA CYS A 23 0.446 -1.709 -0.068 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.922 -2.302 -0.597 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.351 -3.719 -1.457 1.00 0.00 H new ATOM 347 N SER A 24 2.470 -3.082 -0.579 1.00 0.00 N ATOM 348 CA SER A 24 3.587 -3.962 -0.714 1.00 0.00 C ATOM 349 C SER A 24 3.264 -5.264 0.012 1.00 0.00 C ATOM 350 O SER A 24 3.041 -5.261 1.213 1.00 0.00 O ATOM 351 CB SER A 24 4.818 -3.299 -0.121 1.00 0.00 C ATOM 352 OG SER A 24 5.982 -4.044 -0.385 1.00 0.00 O ATOM 0 H SER A 24 2.647 -2.262 0.001 1.00 0.00 H new ATOM 0 HA SER A 24 3.787 -4.179 -1.763 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.926 -2.295 -0.532 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.691 -3.190 0.956 1.00 0.00 H new ATOM 0 HG SER A 24 6.611 -3.496 -0.899 1.00 0.00 H new ATOM 358 N ARG A 25 3.262 -6.365 -0.713 1.00 0.00 N ATOM 359 CA ARG A 25 2.808 -7.634 -0.173 1.00 0.00 C ATOM 360 C ARG A 25 3.720 -8.194 0.911 1.00 0.00 C ATOM 361 O ARG A 25 3.260 -8.904 1.793 1.00 0.00 O ATOM 362 CB ARG A 25 2.559 -8.664 -1.279 1.00 0.00 C ATOM 363 CG ARG A 25 3.793 -9.159 -2.003 1.00 0.00 C ATOM 364 CD ARG A 25 3.417 -10.120 -3.112 1.00 0.00 C ATOM 365 NE ARG A 25 2.617 -11.262 -2.628 1.00 0.00 N ATOM 366 CZ ARG A 25 1.997 -12.152 -3.416 1.00 0.00 C ATOM 367 NH1 ARG A 25 2.080 -12.030 -4.735 1.00 0.00 N ATOM 368 NH2 ARG A 25 1.285 -13.153 -2.878 1.00 0.00 N ATOM 0 H ARG A 25 3.572 -6.407 -1.684 1.00 0.00 H new ATOM 0 HA ARG A 25 1.856 -7.423 0.313 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.047 -9.522 -0.843 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.881 -8.227 -2.012 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.340 -8.313 -2.419 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.460 -9.654 -1.297 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.853 -9.584 -3.876 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.324 -10.493 -3.588 1.00 0.00 H new ATOM 0 HE ARG A 25 2.529 -11.383 -1.619 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.613 -11.262 -5.144 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.611 -12.704 -5.340 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.213 -13.240 -1.864 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.815 -13.827 -3.483 1.00 0.00 H new ATOM 382 N LEU A 26 4.991 -7.866 0.861 1.00 0.00 N ATOM 383 CA LEU A 26 5.915 -8.368 1.867 1.00 0.00 C ATOM 384 C LEU A 26 5.847 -7.539 3.130 1.00 0.00 C ATOM 385 O LEU A 26 5.876 -8.068 4.235 1.00 0.00 O ATOM 386 CB LEU A 26 7.376 -8.479 1.370 1.00 0.00 C ATOM 387 CG LEU A 26 8.120 -7.195 0.971 1.00 0.00 C ATOM 388 CD1 LEU A 26 9.613 -7.462 0.909 1.00 0.00 C ATOM 389 CD2 LEU A 26 7.656 -6.680 -0.378 1.00 0.00 C ATOM 0 H LEU A 26 5.409 -7.265 0.150 1.00 0.00 H new ATOM 0 HA LEU A 26 5.588 -9.384 2.086 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.955 -8.967 2.154 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.382 -9.146 0.508 1.00 0.00 H new ATOM 0 HG LEU A 26 7.902 -6.439 1.726 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.135 -6.548 0.626 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.964 -7.792 1.887 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.813 -8.238 0.170 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.203 -5.771 -0.628 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.842 -7.437 -1.140 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.589 -6.461 -0.337 1.00 0.00 H new ATOM 401 N HIS A 27 5.727 -6.249 2.958 1.00 0.00 N ATOM 402 CA HIS A 27 5.689 -5.326 4.081 1.00 0.00 C ATOM 403 C HIS A 27 4.305 -5.272 4.711 1.00 0.00 C ATOM 404 O HIS A 27 4.175 -5.094 5.921 1.00 0.00 O ATOM 405 CB HIS A 27 6.131 -3.928 3.654 1.00 0.00 C ATOM 406 CG HIS A 27 7.547 -3.845 3.166 1.00 0.00 C ATOM 407 ND1 HIS A 27 8.646 -3.975 3.978 1.00 0.00 N ATOM 408 CD2 HIS A 27 8.029 -3.651 1.915 1.00 0.00 C ATOM 409 CE1 HIS A 27 9.739 -3.861 3.225 1.00 0.00 C ATOM 410 NE2 HIS A 27 9.419 -3.660 1.954 1.00 0.00 N ATOM 0 H HIS A 27 5.653 -5.802 2.044 1.00 0.00 H new ATOM 0 HA HIS A 27 6.387 -5.698 4.831 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.467 -3.576 2.865 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.011 -3.249 4.498 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.429 -3.511 1.028 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.750 -3.924 3.599 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.059 -3.538 1.169 1.00 0.00 H new ATOM 418 N ARG A 28 3.283 -5.442 3.874 1.00 0.00 N ATOM 419 CA ARG A 28 1.867 -5.424 4.264 1.00 0.00 C ATOM 420 C ARG A 28 1.418 -4.020 4.640 1.00 0.00 C ATOM 421 O ARG A 28 0.525 -3.821 5.481 1.00 0.00 O ATOM 422 CB ARG A 28 1.568 -6.435 5.370 1.00 0.00 C ATOM 423 CG ARG A 28 1.872 -7.868 4.980 1.00 0.00 C ATOM 424 CD ARG A 28 1.596 -8.800 6.127 1.00 0.00 C ATOM 425 NE ARG A 28 2.387 -8.452 7.310 1.00 0.00 N ATOM 426 CZ ARG A 28 2.030 -8.711 8.565 1.00 0.00 C ATOM 427 NH1 ARG A 28 0.884 -9.329 8.824 1.00 0.00 N ATOM 428 NH2 ARG A 28 2.806 -8.335 9.559 1.00 0.00 N ATOM 0 H ARG A 28 3.417 -5.601 2.875 1.00 0.00 H new ATOM 0 HA ARG A 28 1.284 -5.731 3.395 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.150 -6.176 6.254 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.517 -6.358 5.647 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.266 -8.152 4.120 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.916 -7.954 4.678 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.535 -8.767 6.376 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.821 -9.823 5.827 1.00 0.00 H new ATOM 0 HE ARG A 28 3.277 -7.976 7.160 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.271 -9.608 8.058 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.617 -9.524 9.789 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.680 -7.846 9.367 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.533 -8.533 10.522 1.00 0.00 H new ATOM 442 N TRP A 29 2.025 -3.053 3.996 1.00 0.00 N ATOM 443 CA TRP A 29 1.645 -1.677 4.136 1.00 0.00 C ATOM 444 C TRP A 29 1.785 -0.980 2.804 1.00 0.00 C ATOM 445 O TRP A 29 2.485 -1.476 1.893 1.00 0.00 O ATOM 446 CB TRP A 29 2.425 -0.919 5.251 1.00 0.00 C ATOM 447 CG TRP A 29 3.927 -0.805 5.079 1.00 0.00 C ATOM 448 CD1 TRP A 29 4.608 -0.094 4.125 1.00 0.00 C ATOM 449 CD2 TRP A 29 4.927 -1.369 5.935 1.00 0.00 C ATOM 450 NE1 TRP A 29 5.963 -0.222 4.316 1.00 0.00 N ATOM 451 CE2 TRP A 29 6.185 -0.990 5.421 1.00 0.00 C ATOM 452 CE3 TRP A 29 4.882 -2.172 7.078 1.00 0.00 C ATOM 453 CZ2 TRP A 29 7.380 -1.383 6.017 1.00 0.00 C ATOM 454 CZ3 TRP A 29 6.068 -2.559 7.667 1.00 0.00 C ATOM 455 CH2 TRP A 29 7.302 -2.164 7.137 1.00 0.00 C ATOM 0 H TRP A 29 2.804 -3.205 3.355 1.00 0.00 H new ATOM 0 HA TRP A 29 0.603 -1.664 4.456 1.00 0.00 H new ATOM 0 HB2 TRP A 29 2.015 0.088 5.328 1.00 0.00 H new ATOM 0 HB3 TRP A 29 2.229 -1.417 6.201 1.00 0.00 H new ATOM 0 HD1 TRP A 29 4.147 0.483 3.337 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.686 0.191 3.727 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.935 -2.484 7.493 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.334 -1.082 5.610 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 6.044 -3.177 8.552 1.00 0.00 H new ATOM 0 HH2 TRP A 29 8.212 -2.483 7.623 1.00 0.00 H new ATOM 466 N CYS A 30 1.122 0.129 2.676 1.00 0.00 N ATOM 467 CA CYS A 30 1.199 0.925 1.482 1.00 0.00 C ATOM 468 C CYS A 30 2.508 1.630 1.399 1.00 0.00 C ATOM 469 O CYS A 30 2.887 2.355 2.314 1.00 0.00 O ATOM 470 CB CYS A 30 0.104 1.956 1.449 1.00 0.00 C ATOM 471 SG CYS A 30 -1.502 1.361 0.901 1.00 0.00 S ATOM 0 H CYS A 30 0.510 0.511 3.397 1.00 0.00 H new ATOM 0 HA CYS A 30 1.089 0.246 0.636 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.005 2.377 2.449 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.414 2.769 0.793 1.00 0.00 H new ATOM 476 N LYS A 31 3.199 1.437 0.327 1.00 0.00 N ATOM 477 CA LYS A 31 4.437 2.097 0.154 1.00 0.00 C ATOM 478 C LYS A 31 4.408 2.878 -1.138 1.00 0.00 C ATOM 479 O LYS A 31 3.554 2.632 -2.008 1.00 0.00 O ATOM 480 CB LYS A 31 5.616 1.117 0.185 1.00 0.00 C ATOM 481 CG LYS A 31 5.773 0.244 -1.049 1.00 0.00 C ATOM 482 CD LYS A 31 7.028 -0.625 -0.956 1.00 0.00 C ATOM 483 CE LYS A 31 8.326 0.201 -0.916 1.00 0.00 C ATOM 484 NZ LYS A 31 8.525 1.030 -2.134 1.00 0.00 N ATOM 0 H LYS A 31 2.922 0.825 -0.441 1.00 0.00 H new ATOM 0 HA LYS A 31 4.584 2.785 0.987 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.535 1.686 0.326 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.505 0.470 1.055 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.895 -0.392 -1.162 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.828 0.873 -1.938 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.970 -1.244 -0.061 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.060 -1.301 -1.810 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.310 0.850 -0.040 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.175 -0.472 -0.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.515 1.346 -2.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.301 0.466 -2.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.898 1.859 -2.096 1.00 0.00 H new ATOM 498 N TYR A 32 5.311 3.799 -1.251 1.00 0.00 N ATOM 499 CA TYR A 32 5.422 4.637 -2.402 1.00 0.00 C ATOM 500 C TYR A 32 6.323 3.974 -3.410 1.00 0.00 C ATOM 501 O TYR A 32 7.342 3.374 -3.048 1.00 0.00 O ATOM 502 CB TYR A 32 6.020 5.999 -2.009 1.00 0.00 C ATOM 503 CG TYR A 32 5.251 6.715 -0.928 1.00 0.00 C ATOM 504 CD1 TYR A 32 5.523 6.482 0.415 1.00 0.00 C ATOM 505 CD2 TYR A 32 4.247 7.603 -1.242 1.00 0.00 C ATOM 506 CE1 TYR A 32 4.813 7.114 1.402 1.00 0.00 C ATOM 507 CE2 TYR A 32 3.534 8.241 -0.256 1.00 0.00 C ATOM 508 CZ TYR A 32 3.821 7.988 1.063 1.00 0.00 C ATOM 509 OH TYR A 32 3.115 8.618 2.042 1.00 0.00 O ATOM 0 H TYR A 32 6.006 3.994 -0.531 1.00 0.00 H new ATOM 0 HA TYR A 32 4.431 4.792 -2.829 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.046 5.851 -1.674 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.062 6.635 -2.893 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.308 5.791 0.685 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.016 7.801 -2.278 1.00 0.00 H new ATOM 0 HE1 TYR A 32 5.037 6.922 2.441 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.752 8.938 -0.517 1.00 0.00 H new ATOM 0 HH TYR A 32 2.446 9.208 1.635 1.00 0.00 H new ATOM 519 N VAL A 33 5.917 3.998 -4.640 1.00 0.00 N ATOM 520 CA VAL A 33 6.758 3.534 -5.731 1.00 0.00 C ATOM 521 C VAL A 33 7.100 4.699 -6.632 1.00 0.00 C ATOM 522 O VAL A 33 7.718 4.538 -7.686 1.00 0.00 O ATOM 523 CB VAL A 33 6.118 2.383 -6.555 1.00 0.00 C ATOM 524 CG1 VAL A 33 5.997 1.134 -5.709 1.00 0.00 C ATOM 525 CG2 VAL A 33 4.754 2.787 -7.112 1.00 0.00 C ATOM 0 H VAL A 33 4.999 4.336 -4.930 1.00 0.00 H new ATOM 0 HA VAL A 33 7.663 3.121 -5.286 1.00 0.00 H new ATOM 0 HB VAL A 33 6.772 2.173 -7.401 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.547 0.336 -6.300 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.987 0.824 -5.375 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.370 1.341 -4.842 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.334 1.959 -7.683 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.084 3.036 -6.289 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.869 3.655 -7.762 1.00 0.00 H new