USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=5 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 100:sc= 0.325 USER MOD Set 1.2: A 27 HIS : no HE2:sc= -0.245 K(o=0.08,f=1.2) USER MOD Set 2.1: A 13 ASN : amide:sc= 0.683 K(o=1.9,f=-4.5!) USER MOD Set 2.2: A 15 LYS NZ :NH3+ -135:sc= 1.26 (180deg=-0.0155) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 CYS SG : rot 43:sc= -1.1! USER MOD Single : A 20 ASN : amide:sc= -0.083 K(o=-0.083,f=-1.9!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= -0.176 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 3 -5.264 7.210 0.676 1.00 0.00 N ATOM 26 CA LEU A 3 -5.090 5.971 1.387 1.00 0.00 C ATOM 27 C LEU A 3 -3.721 5.411 1.077 1.00 0.00 C ATOM 28 O LEU A 3 -3.264 5.450 -0.079 1.00 0.00 O ATOM 29 CB LEU A 3 -6.182 4.962 1.034 1.00 0.00 C ATOM 30 CG LEU A 3 -7.614 5.316 1.448 1.00 0.00 C ATOM 31 CD1 LEU A 3 -8.572 4.232 0.991 1.00 0.00 C ATOM 32 CD2 LEU A 3 -7.715 5.508 2.958 1.00 0.00 C ATOM 0 HA LEU A 3 -5.171 6.166 2.456 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.169 4.812 -0.045 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.923 4.008 1.492 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.886 6.256 0.968 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.587 4.494 1.290 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.526 4.140 -0.094 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.292 3.283 1.448 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.742 5.758 3.225 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.423 4.587 3.462 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.052 6.316 3.267 1.00 0.00 H new ATOM 44 N GLY A 4 -3.080 4.901 2.079 1.00 0.00 N ATOM 45 CA GLY A 4 -1.747 4.403 1.945 1.00 0.00 C ATOM 46 C GLY A 4 -0.930 4.794 3.137 1.00 0.00 C ATOM 47 O GLY A 4 -1.109 4.230 4.197 1.00 0.00 O ATOM 0 H GLY A 4 -3.468 4.817 3.019 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.764 3.318 1.846 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.292 4.799 1.037 1.00 0.00 H new ATOM 51 N ALA A 5 -0.023 5.751 2.943 1.00 0.00 N ATOM 52 CA ALA A 5 0.799 6.358 4.011 1.00 0.00 C ATOM 53 C ALA A 5 1.436 5.334 4.966 1.00 0.00 C ATOM 54 O ALA A 5 1.419 5.521 6.185 1.00 0.00 O ATOM 55 CB ALA A 5 -0.033 7.372 4.785 1.00 0.00 C ATOM 0 H ALA A 5 0.172 6.141 2.021 1.00 0.00 H new ATOM 0 HA ALA A 5 1.634 6.856 3.518 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.576 7.818 5.572 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.378 8.153 4.107 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.893 6.872 5.231 1.00 0.00 H new ATOM 61 N PHE A 6 2.008 4.264 4.405 1.00 0.00 N ATOM 62 CA PHE A 6 2.687 3.205 5.183 1.00 0.00 C ATOM 63 C PHE A 6 1.728 2.504 6.145 1.00 0.00 C ATOM 64 O PHE A 6 2.143 2.009 7.189 1.00 0.00 O ATOM 65 CB PHE A 6 3.895 3.759 5.981 1.00 0.00 C ATOM 66 CG PHE A 6 4.986 4.357 5.147 1.00 0.00 C ATOM 67 CD1 PHE A 6 5.083 5.728 4.995 1.00 0.00 C ATOM 68 CD2 PHE A 6 5.919 3.551 4.529 1.00 0.00 C ATOM 69 CE1 PHE A 6 6.091 6.283 4.239 1.00 0.00 C ATOM 70 CE2 PHE A 6 6.930 4.099 3.771 1.00 0.00 C ATOM 71 CZ PHE A 6 7.016 5.470 3.626 1.00 0.00 C ATOM 0 H PHE A 6 2.017 4.101 3.398 1.00 0.00 H new ATOM 0 HA PHE A 6 3.049 2.480 4.454 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.534 4.516 6.677 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.317 2.951 6.579 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.360 6.371 5.475 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.856 2.479 4.641 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.155 7.355 4.127 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.654 3.458 3.291 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.808 5.903 3.033 1.00 0.00 H new ATOM 81 N ARG A 7 0.455 2.469 5.818 1.00 0.00 N ATOM 82 CA ARG A 7 -0.498 1.777 6.666 1.00 0.00 C ATOM 83 C ARG A 7 -0.678 0.375 6.168 1.00 0.00 C ATOM 84 O ARG A 7 -0.585 0.136 4.950 1.00 0.00 O ATOM 85 CB ARG A 7 -1.847 2.516 6.759 1.00 0.00 C ATOM 86 CG ARG A 7 -1.785 3.946 7.347 1.00 0.00 C ATOM 87 CD ARG A 7 -1.251 3.991 8.790 1.00 0.00 C ATOM 88 NE ARG A 7 0.158 3.585 8.878 1.00 0.00 N ATOM 89 CZ ARG A 7 0.855 3.377 9.996 1.00 0.00 C ATOM 90 NH1 ARG A 7 0.295 3.542 11.184 1.00 0.00 N ATOM 91 NH2 ARG A 7 2.103 2.956 9.904 1.00 0.00 N ATOM 0 H ARG A 7 0.057 2.903 4.985 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.097 1.752 7.679 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.281 2.571 5.760 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.526 1.920 7.369 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.150 4.564 6.713 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.783 4.384 7.323 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.361 5.001 9.184 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.855 3.337 9.419 1.00 0.00 H new ATOM 0 HE ARG A 7 0.653 3.449 7.996 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.681 3.831 11.252 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.839 3.380 12.031 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.521 2.795 8.987 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.650 2.792 10.749 1.00 0.00 H new ATOM 105 N LYS A 8 -0.891 -0.547 7.098 1.00 0.00 N ATOM 106 CA LYS A 8 -1.044 -1.964 6.792 1.00 0.00 C ATOM 107 C LYS A 8 -2.144 -2.175 5.766 1.00 0.00 C ATOM 108 O LYS A 8 -3.241 -1.626 5.885 1.00 0.00 O ATOM 109 CB LYS A 8 -1.292 -2.766 8.071 1.00 0.00 C ATOM 110 CG LYS A 8 -0.127 -2.700 9.049 1.00 0.00 C ATOM 111 CD LYS A 8 -0.426 -3.433 10.344 1.00 0.00 C ATOM 112 CE LYS A 8 0.748 -3.337 11.304 1.00 0.00 C ATOM 113 NZ LYS A 8 0.462 -3.975 12.603 1.00 0.00 N ATOM 0 H LYS A 8 -0.963 -0.332 8.092 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.117 -2.331 6.352 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.191 -2.391 8.560 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.481 -3.807 7.810 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.760 -3.132 8.585 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.103 -1.657 9.268 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.317 -3.010 10.809 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.643 -4.480 10.132 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.622 -3.809 10.854 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.999 -2.288 11.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.291 -3.884 13.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.355 -3.509 13.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.248 -4.982 12.456 1.00 0.00 H new ATOM 127 N CYS A 9 -1.841 -2.931 4.767 1.00 0.00 N ATOM 128 CA CYS A 9 -2.713 -3.088 3.632 1.00 0.00 C ATOM 129 C CYS A 9 -3.294 -4.483 3.534 1.00 0.00 C ATOM 130 O CYS A 9 -2.964 -5.377 4.331 1.00 0.00 O ATOM 131 CB CYS A 9 -1.914 -2.773 2.382 1.00 0.00 C ATOM 132 SG CYS A 9 -0.296 -3.621 2.362 1.00 0.00 S ATOM 0 H CYS A 9 -0.975 -3.467 4.705 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.557 -2.407 3.745 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.487 -3.068 1.503 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.758 -1.696 2.315 1.00 0.00 H new ATOM 137 N ILE A 10 -4.187 -4.651 2.591 1.00 0.00 N ATOM 138 CA ILE A 10 -4.754 -5.932 2.269 1.00 0.00 C ATOM 139 C ILE A 10 -4.064 -6.393 0.988 1.00 0.00 C ATOM 140 O ILE A 10 -4.263 -5.800 -0.050 1.00 0.00 O ATOM 141 CB ILE A 10 -6.290 -5.817 2.016 1.00 0.00 C ATOM 142 CG1 ILE A 10 -6.992 -5.198 3.238 1.00 0.00 C ATOM 143 CG2 ILE A 10 -6.892 -7.185 1.686 1.00 0.00 C ATOM 144 CD1 ILE A 10 -8.481 -4.964 3.050 1.00 0.00 C ATOM 0 H ILE A 10 -4.545 -3.887 2.017 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.609 -6.633 3.091 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.446 -5.162 1.159 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.844 -5.852 4.097 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.514 -4.248 3.475 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.963 -7.079 1.514 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.418 -7.584 0.789 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.724 -7.867 2.520 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.898 -4.526 3.957 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.640 -4.284 2.213 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.976 -5.914 2.845 1.00 0.00 H new ATOM 156 N PRO A 11 -3.215 -7.419 1.041 1.00 0.00 N ATOM 157 CA PRO A 11 -2.449 -7.853 -0.133 1.00 0.00 C ATOM 158 C PRO A 11 -3.323 -8.432 -1.264 1.00 0.00 C ATOM 159 O PRO A 11 -2.894 -8.500 -2.411 1.00 0.00 O ATOM 160 CB PRO A 11 -1.491 -8.913 0.424 1.00 0.00 C ATOM 161 CG PRO A 11 -2.139 -9.397 1.677 1.00 0.00 C ATOM 162 CD PRO A 11 -2.899 -8.226 2.237 1.00 0.00 C ATOM 0 HA PRO A 11 -1.942 -7.010 -0.603 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.347 -9.727 -0.286 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.507 -8.489 0.626 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -2.808 -10.233 1.471 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -1.394 -9.753 2.388 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -3.803 -8.545 2.757 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.300 -7.664 2.954 1.00 0.00 H new ATOM 170 N ASP A 12 -4.537 -8.835 -0.951 1.00 0.00 N ATOM 171 CA ASP A 12 -5.421 -9.370 -1.991 1.00 0.00 C ATOM 172 C ASP A 12 -6.247 -8.255 -2.638 1.00 0.00 C ATOM 173 O ASP A 12 -6.796 -8.415 -3.726 1.00 0.00 O ATOM 174 CB ASP A 12 -6.345 -10.452 -1.411 1.00 0.00 C ATOM 175 CG ASP A 12 -7.299 -11.033 -2.438 1.00 0.00 C ATOM 176 OD1 ASP A 12 -8.483 -10.648 -2.460 1.00 0.00 O ATOM 177 OD2 ASP A 12 -6.871 -11.876 -3.261 1.00 0.00 O ATOM 0 H ASP A 12 -4.936 -8.808 -0.013 1.00 0.00 H new ATOM 0 HA ASP A 12 -4.797 -9.822 -2.762 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -5.737 -11.255 -0.993 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -6.921 -10.027 -0.589 1.00 0.00 H new ATOM 182 N ASN A 13 -6.251 -7.106 -2.018 1.00 0.00 N ATOM 183 CA ASN A 13 -7.006 -5.954 -2.501 1.00 0.00 C ATOM 184 C ASN A 13 -6.566 -4.739 -1.739 1.00 0.00 C ATOM 185 O ASN A 13 -7.119 -4.409 -0.683 1.00 0.00 O ATOM 186 CB ASN A 13 -8.531 -6.147 -2.336 1.00 0.00 C ATOM 187 CG ASN A 13 -9.358 -4.940 -2.801 1.00 0.00 C ATOM 188 OD1 ASN A 13 -10.400 -4.639 -2.225 1.00 0.00 O ATOM 189 ND2 ASN A 13 -8.940 -4.268 -3.855 1.00 0.00 N ATOM 0 H ASN A 13 -5.732 -6.930 -1.158 1.00 0.00 H new ATOM 0 HA ASN A 13 -6.808 -5.837 -3.566 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.840 -7.027 -2.899 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.752 -6.346 -1.287 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -9.485 -3.481 -4.207 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.071 -4.535 -4.318 1.00 0.00 H new ATOM 196 N ASP A 14 -5.527 -4.128 -2.210 1.00 0.00 N ATOM 197 CA ASP A 14 -4.991 -2.980 -1.541 1.00 0.00 C ATOM 198 C ASP A 14 -5.704 -1.724 -1.897 1.00 0.00 C ATOM 199 O ASP A 14 -5.737 -1.290 -3.054 1.00 0.00 O ATOM 200 CB ASP A 14 -3.478 -2.864 -1.669 1.00 0.00 C ATOM 201 CG ASP A 14 -2.919 -2.859 -3.081 1.00 0.00 C ATOM 202 OD1 ASP A 14 -2.380 -1.836 -3.524 1.00 0.00 O ATOM 203 OD2 ASP A 14 -2.941 -3.917 -3.741 1.00 0.00 O ATOM 0 H ASP A 14 -5.030 -4.403 -3.057 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.179 -3.140 -0.479 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.162 -1.946 -1.173 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.024 -3.692 -1.125 1.00 0.00 H new ATOM 208 N LYS A 15 -6.305 -1.152 -0.893 1.00 0.00 N ATOM 209 CA LYS A 15 -7.079 0.033 -1.041 1.00 0.00 C ATOM 210 C LYS A 15 -6.220 1.211 -0.623 1.00 0.00 C ATOM 211 O LYS A 15 -6.205 1.608 0.546 1.00 0.00 O ATOM 212 CB LYS A 15 -8.324 -0.057 -0.144 1.00 0.00 C ATOM 213 CG LYS A 15 -9.152 -1.327 -0.342 1.00 0.00 C ATOM 214 CD LYS A 15 -10.245 -1.438 0.713 1.00 0.00 C ATOM 215 CE LYS A 15 -11.056 -2.726 0.577 1.00 0.00 C ATOM 216 NZ LYS A 15 -11.818 -2.797 -0.691 1.00 0.00 N ATOM 0 H LYS A 15 -6.266 -1.506 0.063 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.401 0.156 -2.075 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.011 -0.000 0.899 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.958 0.809 -0.334 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.600 -1.322 -1.336 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.502 -2.201 -0.290 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.795 -1.398 1.705 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.913 -0.581 0.632 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.383 -3.581 0.639 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.748 -2.804 1.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.785 -3.126 -0.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.855 -1.854 -1.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.350 -3.461 -1.341 1.00 0.00 H new ATOM 230 N CYS A 16 -5.477 1.712 -1.555 1.00 0.00 N ATOM 231 CA CYS A 16 -4.612 2.818 -1.381 1.00 0.00 C ATOM 232 C CYS A 16 -4.700 3.599 -2.666 1.00 0.00 C ATOM 233 O CYS A 16 -5.429 3.149 -3.549 1.00 0.00 O ATOM 234 CB CYS A 16 -3.186 2.325 -1.043 1.00 0.00 C ATOM 235 SG CYS A 16 -3.106 1.493 0.602 1.00 0.00 S ATOM 0 H CYS A 16 -5.461 1.337 -2.504 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.890 3.460 -0.545 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.851 1.632 -1.815 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.499 3.171 -1.054 1.00 0.00 H new ATOM 240 N CYS A 17 -4.032 4.754 -2.776 1.00 0.00 N ATOM 241 CA CYS A 17 -4.130 5.614 -3.983 1.00 0.00 C ATOM 242 C CYS A 17 -4.044 4.785 -5.277 1.00 0.00 C ATOM 243 O CYS A 17 -5.003 4.755 -6.039 1.00 0.00 O ATOM 244 CB CYS A 17 -3.047 6.683 -3.968 1.00 0.00 C ATOM 245 SG CYS A 17 -2.931 7.608 -2.402 1.00 0.00 S ATOM 0 H CYS A 17 -3.417 5.122 -2.051 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.105 6.100 -3.962 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.085 6.212 -4.171 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.235 7.386 -4.779 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.040 6.784 -1.402 1.00 0.00 H new ATOM 250 N ARG A 18 -2.915 4.056 -5.440 1.00 0.00 N ATOM 251 CA ARG A 18 -2.647 3.122 -6.562 1.00 0.00 C ATOM 252 C ARG A 18 -2.770 3.779 -7.985 1.00 0.00 C ATOM 253 O ARG A 18 -3.780 4.371 -8.330 1.00 0.00 O ATOM 254 CB ARG A 18 -3.533 1.877 -6.408 1.00 0.00 C ATOM 255 CG ARG A 18 -3.211 0.752 -7.354 1.00 0.00 C ATOM 256 CD ARG A 18 -4.034 -0.471 -7.034 1.00 0.00 C ATOM 257 NE ARG A 18 -3.699 -1.581 -7.911 1.00 0.00 N ATOM 258 CZ ARG A 18 -3.056 -2.689 -7.542 1.00 0.00 C ATOM 259 NH1 ARG A 18 -2.620 -2.843 -6.295 1.00 0.00 N ATOM 260 NH2 ARG A 18 -2.841 -3.644 -8.430 1.00 0.00 N ATOM 0 H ARG A 18 -2.142 4.102 -4.776 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.600 2.826 -6.501 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.445 1.510 -5.386 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.573 2.168 -6.553 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.404 1.067 -8.379 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.150 0.509 -7.289 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.868 -0.762 -5.997 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.093 -0.234 -7.133 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.979 -1.506 -8.889 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.776 -2.108 -5.606 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.130 -3.697 -6.028 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.166 -3.530 -9.390 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.350 -4.495 -8.155 1.00 0.00 H new ATOM 274 N PRO A 19 -1.762 3.624 -8.863 1.00 0.00 N ATOM 275 CA PRO A 19 -0.579 2.787 -8.645 1.00 0.00 C ATOM 276 C PRO A 19 0.581 3.503 -7.956 1.00 0.00 C ATOM 277 O PRO A 19 1.689 2.960 -7.889 1.00 0.00 O ATOM 278 CB PRO A 19 -0.183 2.439 -10.076 1.00 0.00 C ATOM 279 CG PRO A 19 -0.508 3.662 -10.857 1.00 0.00 C ATOM 280 CD PRO A 19 -1.714 4.277 -10.193 1.00 0.00 C ATOM 0 HA PRO A 19 -0.798 1.947 -7.986 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.876 2.192 -10.146 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.737 1.575 -10.443 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.332 4.357 -10.859 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.720 3.415 -11.897 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.612 5.359 -10.103 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.623 4.088 -10.763 1.00 0.00 H new ATOM 288 N ASN A 20 0.339 4.704 -7.454 1.00 0.00 N ATOM 289 CA ASN A 20 1.400 5.463 -6.795 1.00 0.00 C ATOM 290 C ASN A 20 1.658 4.917 -5.408 1.00 0.00 C ATOM 291 O ASN A 20 2.763 4.997 -4.898 1.00 0.00 O ATOM 292 CB ASN A 20 1.104 6.966 -6.727 1.00 0.00 C ATOM 293 CG ASN A 20 0.950 7.646 -8.090 1.00 0.00 C ATOM 294 OD1 ASN A 20 0.470 7.056 -9.067 1.00 0.00 O ATOM 295 ND2 ASN A 20 1.365 8.873 -8.170 1.00 0.00 N ATOM 0 H ASN A 20 -0.567 5.172 -7.487 1.00 0.00 H new ATOM 0 HA ASN A 20 2.295 5.343 -7.405 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.189 7.118 -6.154 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.908 7.457 -6.179 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.300 9.377 -9.055 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.756 9.334 -7.348 1.00 0.00 H new ATOM 302 N LEU A 21 0.630 4.377 -4.790 1.00 0.00 N ATOM 303 CA LEU A 21 0.771 3.708 -3.512 1.00 0.00 C ATOM 304 C LEU A 21 0.154 2.362 -3.616 1.00 0.00 C ATOM 305 O LEU A 21 -1.041 2.249 -3.898 1.00 0.00 O ATOM 306 CB LEU A 21 0.161 4.467 -2.319 1.00 0.00 C ATOM 307 CG LEU A 21 0.852 5.779 -1.905 1.00 0.00 C ATOM 308 CD1 LEU A 21 0.574 6.927 -2.852 1.00 0.00 C ATOM 309 CD2 LEU A 21 0.509 6.135 -0.481 1.00 0.00 C ATOM 0 H LEU A 21 -0.322 4.388 -5.155 1.00 0.00 H new ATOM 0 HA LEU A 21 1.839 3.652 -3.304 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.879 4.691 -2.555 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.156 3.799 -1.458 1.00 0.00 H new ATOM 0 HG LEU A 21 1.926 5.601 -1.968 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.091 7.821 -2.502 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.929 6.670 -3.850 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.499 7.118 -2.887 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.007 7.065 -0.208 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.570 6.260 -0.387 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.841 5.337 0.184 1.00 0.00 H new ATOM 321 N VAL A 22 0.949 1.364 -3.406 1.00 0.00 N ATOM 322 CA VAL A 22 0.534 -0.017 -3.549 1.00 0.00 C ATOM 323 C VAL A 22 0.971 -0.771 -2.306 1.00 0.00 C ATOM 324 O VAL A 22 1.956 -0.383 -1.652 1.00 0.00 O ATOM 325 CB VAL A 22 1.183 -0.667 -4.834 1.00 0.00 C ATOM 326 CG1 VAL A 22 0.776 -2.125 -5.013 1.00 0.00 C ATOM 327 CG2 VAL A 22 0.819 0.115 -6.085 1.00 0.00 C ATOM 0 H VAL A 22 1.923 1.474 -3.125 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.549 -0.066 -3.663 1.00 0.00 H new ATOM 0 HB VAL A 22 2.262 -0.631 -4.684 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.248 -2.527 -5.910 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.096 -2.701 -4.145 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.307 -2.191 -5.112 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.279 -0.355 -6.954 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.264 0.122 -6.207 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.181 1.139 -5.992 1.00 0.00 H new ATOM 337 N CYS A 23 0.221 -1.780 -1.939 1.00 0.00 N ATOM 338 CA CYS A 23 0.548 -2.616 -0.815 1.00 0.00 C ATOM 339 C CYS A 23 1.848 -3.342 -1.050 1.00 0.00 C ATOM 340 O CYS A 23 2.034 -3.999 -2.081 1.00 0.00 O ATOM 341 CB CYS A 23 -0.561 -3.629 -0.604 1.00 0.00 C ATOM 342 SG CYS A 23 -0.325 -4.809 0.746 1.00 0.00 S ATOM 0 H CYS A 23 -0.640 -2.045 -2.417 1.00 0.00 H new ATOM 0 HA CYS A 23 0.654 -1.987 0.069 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.490 -3.087 -0.426 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.692 -4.190 -1.529 1.00 0.00 H new ATOM 347 N SER A 24 2.762 -3.188 -0.149 1.00 0.00 N ATOM 348 CA SER A 24 3.942 -3.952 -0.192 1.00 0.00 C ATOM 349 C SER A 24 3.595 -5.318 0.340 1.00 0.00 C ATOM 350 O SER A 24 3.147 -5.440 1.462 1.00 0.00 O ATOM 351 CB SER A 24 5.020 -3.315 0.687 1.00 0.00 C ATOM 352 OG SER A 24 6.209 -4.097 0.694 1.00 0.00 O ATOM 0 H SER A 24 2.703 -2.531 0.629 1.00 0.00 H new ATOM 0 HA SER A 24 4.329 -4.008 -1.209 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.244 -2.312 0.323 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.646 -3.208 1.705 1.00 0.00 H new ATOM 0 HG SER A 24 6.861 -3.706 0.075 1.00 0.00 H new ATOM 358 N ARG A 25 3.777 -6.338 -0.452 1.00 0.00 N ATOM 359 CA ARG A 25 3.508 -7.686 0.011 1.00 0.00 C ATOM 360 C ARG A 25 4.647 -8.172 0.898 1.00 0.00 C ATOM 361 O ARG A 25 4.544 -9.194 1.566 1.00 0.00 O ATOM 362 CB ARG A 25 3.242 -8.671 -1.145 1.00 0.00 C ATOM 363 CG ARG A 25 1.830 -8.615 -1.756 1.00 0.00 C ATOM 364 CD ARG A 25 1.500 -7.294 -2.448 1.00 0.00 C ATOM 365 NE ARG A 25 0.127 -7.308 -2.982 1.00 0.00 N ATOM 366 CZ ARG A 25 -0.565 -6.240 -3.419 1.00 0.00 C ATOM 367 NH1 ARG A 25 0.001 -5.054 -3.516 1.00 0.00 N ATOM 368 NH2 ARG A 25 -1.825 -6.373 -3.774 1.00 0.00 N ATOM 0 H ARG A 25 4.107 -6.271 -1.415 1.00 0.00 H new ATOM 0 HA ARG A 25 2.590 -7.652 0.598 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.968 -8.480 -1.935 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.422 -9.684 -0.784 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.726 -9.426 -2.477 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.098 -8.793 -0.968 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.611 -6.471 -1.742 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.208 -7.117 -3.258 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.343 -8.212 -3.024 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.980 -4.934 -3.258 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.540 -4.256 -3.850 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.277 -7.286 -3.718 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.350 -5.563 -4.105 1.00 0.00 H new ATOM 382 N LEU A 26 5.717 -7.413 0.910 1.00 0.00 N ATOM 383 CA LEU A 26 6.872 -7.724 1.720 1.00 0.00 C ATOM 384 C LEU A 26 6.707 -7.095 3.101 1.00 0.00 C ATOM 385 O LEU A 26 6.821 -7.762 4.139 1.00 0.00 O ATOM 386 CB LEU A 26 8.129 -7.153 1.060 1.00 0.00 C ATOM 387 CG LEU A 26 8.362 -7.527 -0.404 1.00 0.00 C ATOM 388 CD1 LEU A 26 9.614 -6.850 -0.926 1.00 0.00 C ATOM 389 CD2 LEU A 26 8.456 -9.035 -0.574 1.00 0.00 C ATOM 0 H LEU A 26 5.812 -6.561 0.358 1.00 0.00 H new ATOM 0 HA LEU A 26 6.965 -8.806 1.814 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.088 -6.066 1.132 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.995 -7.478 1.637 1.00 0.00 H new ATOM 0 HG LEU A 26 7.509 -7.178 -0.986 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.768 -7.125 -1.969 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.502 -5.769 -0.848 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.473 -7.169 -0.336 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.622 -9.273 -1.625 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.286 -9.417 0.020 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.527 -9.497 -0.239 1.00 0.00 H new ATOM 401 N HIS A 27 6.409 -5.809 3.103 1.00 0.00 N ATOM 402 CA HIS A 27 6.298 -5.044 4.340 1.00 0.00 C ATOM 403 C HIS A 27 4.895 -5.119 4.927 1.00 0.00 C ATOM 404 O HIS A 27 4.710 -4.894 6.117 1.00 0.00 O ATOM 405 CB HIS A 27 6.692 -3.576 4.113 1.00 0.00 C ATOM 406 CG HIS A 27 8.122 -3.357 3.680 1.00 0.00 C ATOM 407 ND1 HIS A 27 9.097 -2.824 4.489 1.00 0.00 N ATOM 408 CD2 HIS A 27 8.714 -3.581 2.483 1.00 0.00 C ATOM 409 CE1 HIS A 27 10.224 -2.737 3.782 1.00 0.00 C ATOM 410 NE2 HIS A 27 10.046 -3.190 2.550 1.00 0.00 N ATOM 0 H HIS A 27 6.238 -5.265 2.257 1.00 0.00 H new ATOM 0 HA HIS A 27 6.988 -5.491 5.055 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.031 -3.151 3.358 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.519 -3.023 5.036 1.00 0.00 H new ATOM 0 HD1 HIS A 27 8.979 -2.543 5.462 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.228 -3.998 1.613 1.00 0.00 H new ATOM 0 HE1 HIS A 27 11.157 -2.349 4.163 1.00 0.00 H new ATOM 418 N ARG A 28 3.920 -5.432 4.080 1.00 0.00 N ATOM 419 CA ARG A 28 2.499 -5.550 4.453 1.00 0.00 C ATOM 420 C ARG A 28 1.850 -4.203 4.768 1.00 0.00 C ATOM 421 O ARG A 28 0.783 -4.126 5.389 1.00 0.00 O ATOM 422 CB ARG A 28 2.252 -6.617 5.530 1.00 0.00 C ATOM 423 CG ARG A 28 2.470 -8.033 5.007 1.00 0.00 C ATOM 424 CD ARG A 28 2.253 -9.094 6.074 1.00 0.00 C ATOM 425 NE ARG A 28 3.237 -9.003 7.159 1.00 0.00 N ATOM 426 CZ ARG A 28 4.062 -10.000 7.541 1.00 0.00 C ATOM 427 NH1 ARG A 28 4.019 -11.193 6.926 1.00 0.00 N ATOM 428 NH2 ARG A 28 4.922 -9.800 8.534 1.00 0.00 N ATOM 0 H ARG A 28 4.091 -5.616 3.091 1.00 0.00 H new ATOM 0 HA ARG A 28 1.984 -5.913 3.563 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.918 -6.438 6.374 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.232 -6.523 5.903 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.791 -8.217 4.175 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.484 -8.119 4.616 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.250 -8.991 6.487 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.310 -10.082 5.617 1.00 0.00 H new ATOM 0 HE ARG A 28 3.302 -8.119 7.663 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.359 -11.351 6.164 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.646 -11.942 7.221 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.957 -8.896 9.004 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.547 -10.551 8.826 1.00 0.00 H new ATOM 442 N TRP A 29 2.462 -3.150 4.262 1.00 0.00 N ATOM 443 CA TRP A 29 1.898 -1.825 4.340 1.00 0.00 C ATOM 444 C TRP A 29 1.954 -1.168 2.968 1.00 0.00 C ATOM 445 O TRP A 29 2.740 -1.585 2.111 1.00 0.00 O ATOM 446 CB TRP A 29 2.560 -0.937 5.428 1.00 0.00 C ATOM 447 CG TRP A 29 4.045 -0.677 5.306 1.00 0.00 C ATOM 448 CD1 TRP A 29 4.716 -0.077 4.269 1.00 0.00 C ATOM 449 CD2 TRP A 29 5.031 -0.944 6.307 1.00 0.00 C ATOM 450 NE1 TRP A 29 6.058 -0.001 4.554 1.00 0.00 N ATOM 451 CE2 TRP A 29 6.275 -0.518 5.802 1.00 0.00 C ATOM 452 CE3 TRP A 29 4.981 -1.516 7.579 1.00 0.00 C ATOM 453 CZ2 TRP A 29 7.453 -0.645 6.527 1.00 0.00 C ATOM 454 CZ3 TRP A 29 6.149 -1.638 8.298 1.00 0.00 C ATOM 455 CH2 TRP A 29 7.370 -1.206 7.772 1.00 0.00 C ATOM 0 H TRP A 29 3.363 -3.193 3.786 1.00 0.00 H new ATOM 0 HA TRP A 29 0.858 -1.928 4.650 1.00 0.00 H new ATOM 0 HB2 TRP A 29 2.049 0.026 5.434 1.00 0.00 H new ATOM 0 HB3 TRP A 29 2.378 -1.400 6.398 1.00 0.00 H new ATOM 0 HD1 TRP A 29 4.256 0.283 3.361 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.775 0.379 3.936 1.00 0.00 H new ATOM 0 HE3 TRP A 29 4.043 -1.857 7.992 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.398 -0.314 6.123 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 6.121 -2.075 9.285 1.00 0.00 H new ATOM 0 HH2 TRP A 29 8.268 -1.318 8.362 1.00 0.00 H new ATOM 466 N CYS A 30 1.114 -0.196 2.742 1.00 0.00 N ATOM 467 CA CYS A 30 1.119 0.528 1.482 1.00 0.00 C ATOM 468 C CYS A 30 2.295 1.454 1.381 1.00 0.00 C ATOM 469 O CYS A 30 2.422 2.419 2.148 1.00 0.00 O ATOM 470 CB CYS A 30 -0.177 1.273 1.252 1.00 0.00 C ATOM 471 SG CYS A 30 -1.512 0.258 0.551 1.00 0.00 S ATOM 0 H CYS A 30 0.412 0.121 3.411 1.00 0.00 H new ATOM 0 HA CYS A 30 1.212 -0.218 0.692 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.515 1.691 2.200 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.014 2.112 0.583 1.00 0.00 H new ATOM 476 N LYS A 31 3.135 1.167 0.430 1.00 0.00 N ATOM 477 CA LYS A 31 4.352 1.885 0.234 1.00 0.00 C ATOM 478 C LYS A 31 4.198 2.864 -0.913 1.00 0.00 C ATOM 479 O LYS A 31 3.290 2.725 -1.753 1.00 0.00 O ATOM 480 CB LYS A 31 5.500 0.901 -0.058 1.00 0.00 C ATOM 481 CG LYS A 31 5.322 0.072 -1.334 1.00 0.00 C ATOM 482 CD LYS A 31 6.526 -0.828 -1.609 1.00 0.00 C ATOM 483 CE LYS A 31 7.792 -0.029 -1.883 1.00 0.00 C ATOM 484 NZ LYS A 31 8.956 -0.903 -2.124 1.00 0.00 N ATOM 0 H LYS A 31 2.987 0.413 -0.241 1.00 0.00 H new ATOM 0 HA LYS A 31 4.587 2.442 1.141 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.432 1.462 -0.132 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.603 0.222 0.789 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.425 -0.541 -1.245 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.169 0.740 -2.181 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.690 -1.483 -0.754 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.311 -1.468 -2.464 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.635 0.613 -2.750 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.999 0.625 -1.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.797 -0.319 -2.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.123 -1.498 -1.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.770 -1.509 -2.948 1.00 0.00 H new ATOM 498 N TYR A 32 5.058 3.842 -0.942 1.00 0.00 N ATOM 499 CA TYR A 32 5.075 4.815 -1.997 1.00 0.00 C ATOM 500 C TYR A 32 5.879 4.293 -3.168 1.00 0.00 C ATOM 501 O TYR A 32 7.089 4.058 -3.071 1.00 0.00 O ATOM 502 CB TYR A 32 5.630 6.156 -1.509 1.00 0.00 C ATOM 503 CG TYR A 32 4.742 6.862 -0.506 1.00 0.00 C ATOM 504 CD1 TYR A 32 4.716 6.478 0.825 1.00 0.00 C ATOM 505 CD2 TYR A 32 3.933 7.919 -0.896 1.00 0.00 C ATOM 506 CE1 TYR A 32 3.913 7.120 1.736 1.00 0.00 C ATOM 507 CE2 TYR A 32 3.124 8.569 0.015 1.00 0.00 C ATOM 508 CZ TYR A 32 3.120 8.160 1.330 1.00 0.00 C ATOM 509 OH TYR A 32 2.334 8.806 2.253 1.00 0.00 O ATOM 0 H TYR A 32 5.772 3.988 -0.229 1.00 0.00 H new ATOM 0 HA TYR A 32 4.049 4.986 -2.323 1.00 0.00 H new ATOM 0 HB2 TYR A 32 6.609 5.990 -1.059 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.781 6.809 -2.368 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.339 5.659 1.152 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.936 8.238 -1.928 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.907 6.806 2.769 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.499 9.391 -0.301 1.00 0.00 H new ATOM 0 HH TYR A 32 1.831 9.521 1.811 1.00 0.00 H new ATOM 519 N VAL A 33 5.195 4.071 -4.239 1.00 0.00 N ATOM 520 CA VAL A 33 5.773 3.598 -5.468 1.00 0.00 C ATOM 521 C VAL A 33 6.117 4.816 -6.321 1.00 0.00 C ATOM 522 O VAL A 33 7.100 4.816 -7.082 1.00 0.00 O ATOM 523 CB VAL A 33 4.761 2.675 -6.220 1.00 0.00 C ATOM 524 CG1 VAL A 33 5.349 2.114 -7.504 1.00 0.00 C ATOM 525 CG2 VAL A 33 4.294 1.543 -5.314 1.00 0.00 C ATOM 0 H VAL A 33 4.187 4.216 -4.293 1.00 0.00 H new ATOM 0 HA VAL A 33 6.671 3.014 -5.266 1.00 0.00 H new ATOM 0 HB VAL A 33 3.903 3.290 -6.492 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.612 1.478 -7.994 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.620 2.934 -8.169 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.237 1.527 -7.271 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.590 0.911 -5.855 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.153 0.947 -5.004 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.805 1.960 -4.434 1.00 0.00 H new