USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 259 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 8 ASN : amide:sc= -0.297 K(o=-0.3,f=-4.1!) USER MOD Single : A 21 MET CE :methyl -158:sc= 0 (180deg=-0.611) USER MOD Single : A 23 GLN : amide:sc= -0.533 X(o=-0.53,f=-0.13) USER MOD Single : A 26 THR OG1 : rot -120:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -105:sc= 2.17 (180deg=-1.23) USER MOD Single : A 37 SER OG : rot 84:sc= 0.308 USER MOD ----------------------------------------------------------------- ATOM 57 N CYS A 5 2.967 5.266 3.530 1.00 0.49 N ATOM 58 CA CYS A 5 2.971 4.032 4.368 1.00 0.57 C ATOM 59 C CYS A 5 4.301 3.935 5.118 1.00 0.53 C ATOM 60 O CYS A 5 4.828 2.861 5.320 1.00 0.64 O ATOM 61 CB CYS A 5 2.807 2.792 3.486 1.00 0.75 C ATOM 62 SG CYS A 5 1.597 3.125 2.183 1.00 0.67 S ATOM 0 HA CYS A 5 2.143 4.083 5.075 1.00 0.57 H new ATOM 0 HB2 CYS A 5 3.765 2.519 3.044 1.00 0.75 H new ATOM 0 HB3 CYS A 5 2.481 1.945 4.090 1.00 0.75 H new ATOM 67 N GLY A 6 4.851 5.046 5.526 1.00 0.48 N ATOM 68 CA GLY A 6 6.151 5.007 6.253 1.00 0.55 C ATOM 69 C GLY A 6 5.972 4.295 7.593 1.00 0.54 C ATOM 70 O GLY A 6 6.794 3.496 7.995 1.00 0.59 O ATOM 0 H GLY A 6 4.457 5.977 5.388 1.00 0.48 H new ATOM 0 HA2 GLY A 6 6.899 4.489 5.652 1.00 0.55 H new ATOM 0 HA3 GLY A 6 6.518 6.020 6.415 1.00 0.55 H new ATOM 74 N ARG A 7 4.903 4.571 8.289 1.00 0.56 N ATOM 75 CA ARG A 7 4.680 3.900 9.598 1.00 0.60 C ATOM 76 C ARG A 7 4.484 2.404 9.361 1.00 0.59 C ATOM 77 O ARG A 7 4.857 1.581 10.172 1.00 0.69 O ATOM 78 CB ARG A 7 3.432 4.477 10.269 1.00 0.69 C ATOM 79 CG ARG A 7 3.826 5.660 11.157 1.00 0.81 C ATOM 80 CD ARG A 7 4.861 5.209 12.190 1.00 0.94 C ATOM 81 NE ARG A 7 4.360 4.003 12.907 1.00 0.97 N ATOM 82 CZ ARG A 7 5.210 3.140 13.397 1.00 1.30 C ATOM 83 NH1 ARG A 7 5.815 3.395 14.532 1.00 1.88 N ATOM 84 NH2 ARG A 7 5.465 2.033 12.746 1.00 1.22 N ATOM 0 H ARG A 7 4.177 5.230 8.008 1.00 0.56 H new ATOM 0 HA ARG A 7 5.542 4.064 10.245 1.00 0.60 H new ATOM 0 HB2 ARG A 7 2.717 4.800 9.513 1.00 0.69 H new ATOM 0 HB3 ARG A 7 2.940 3.709 10.866 1.00 0.69 H new ATOM 0 HG2 ARG A 7 4.235 6.465 10.546 1.00 0.81 H new ATOM 0 HG3 ARG A 7 2.945 6.058 11.661 1.00 0.81 H new ATOM 0 HD2 ARG A 7 5.807 4.985 11.697 1.00 0.94 H new ATOM 0 HD3 ARG A 7 5.054 6.013 12.901 1.00 0.94 H new ATOM 0 HE ARG A 7 3.357 3.852 13.015 1.00 0.97 H new ATOM 0 HH11 ARG A 7 5.621 4.264 15.029 1.00 1.88 H new ATOM 0 HH12 ARG A 7 6.479 2.724 14.918 1.00 1.88 H new ATOM 0 HH21 ARG A 7 5.000 1.845 11.858 1.00 1.22 H new ATOM 0 HH22 ARG A 7 6.128 1.358 13.127 1.00 1.22 H new ATOM 98 N ASN A 8 3.901 2.049 8.254 1.00 0.57 N ATOM 99 CA ASN A 8 3.679 0.609 7.959 1.00 0.61 C ATOM 100 C ASN A 8 4.971 0.006 7.403 1.00 0.52 C ATOM 101 O ASN A 8 5.205 -1.183 7.503 1.00 0.64 O ATOM 102 CB ASN A 8 2.565 0.462 6.921 1.00 0.69 C ATOM 103 CG ASN A 8 1.449 1.468 7.215 1.00 0.83 C ATOM 104 OD1 ASN A 8 1.522 2.608 6.796 1.00 0.89 O ATOM 105 ND2 ASN A 8 0.413 1.097 7.918 1.00 1.06 N ATOM 0 H ASN A 8 3.568 2.695 7.539 1.00 0.57 H new ATOM 0 HA ASN A 8 3.391 0.090 8.873 1.00 0.61 H new ATOM 0 HB2 ASN A 8 2.963 0.628 5.920 1.00 0.69 H new ATOM 0 HB3 ASN A 8 2.168 -0.553 6.941 1.00 0.69 H new ATOM 0 HD21 ASN A 8 -0.334 1.763 8.115 1.00 1.06 H new ATOM 0 HD22 ASN A 8 0.351 0.142 8.270 1.00 1.06 H new ATOM 112 N GLY A 9 5.810 0.814 6.814 1.00 0.43 N ATOM 113 CA GLY A 9 7.082 0.288 6.252 1.00 0.44 C ATOM 114 C GLY A 9 6.833 -0.261 4.848 1.00 0.41 C ATOM 115 O GLY A 9 7.406 -1.255 4.456 1.00 0.68 O ATOM 0 H GLY A 9 5.667 1.817 6.699 1.00 0.43 H new ATOM 0 HA2 GLY A 9 7.831 1.079 6.217 1.00 0.44 H new ATOM 0 HA3 GLY A 9 7.479 -0.497 6.896 1.00 0.44 H new ATOM 119 N GLY A 10 5.988 0.374 4.086 1.00 0.42 N ATOM 120 CA GLY A 10 5.716 -0.121 2.709 1.00 0.41 C ATOM 121 C GLY A 10 5.633 1.067 1.757 1.00 0.47 C ATOM 122 O GLY A 10 6.108 2.143 2.055 1.00 0.56 O ATOM 0 H GLY A 10 5.475 1.213 4.357 1.00 0.42 H new ATOM 0 HA2 GLY A 10 6.506 -0.802 2.392 1.00 0.41 H new ATOM 0 HA3 GLY A 10 4.783 -0.684 2.690 1.00 0.41 H new ATOM 126 N VAL A 11 5.031 0.887 0.615 1.00 0.52 N ATOM 127 CA VAL A 11 4.918 2.015 -0.348 1.00 0.66 C ATOM 128 C VAL A 11 3.484 2.084 -0.873 1.00 0.57 C ATOM 129 O VAL A 11 2.757 1.111 -0.847 1.00 0.50 O ATOM 130 CB VAL A 11 5.882 1.800 -1.518 1.00 0.81 C ATOM 131 CG1 VAL A 11 7.199 2.525 -1.236 1.00 1.10 C ATOM 132 CG2 VAL A 11 6.153 0.303 -1.693 1.00 0.85 C ATOM 0 H VAL A 11 4.613 0.009 0.308 1.00 0.52 H new ATOM 0 HA VAL A 11 5.172 2.948 0.155 1.00 0.66 H new ATOM 0 HB VAL A 11 5.436 2.197 -2.430 1.00 0.81 H new ATOM 0 HG11 VAL A 11 7.885 2.371 -2.069 1.00 1.10 H new ATOM 0 HG12 VAL A 11 7.009 3.591 -1.115 1.00 1.10 H new ATOM 0 HG13 VAL A 11 7.644 2.130 -0.323 1.00 1.10 H new ATOM 0 HG21 VAL A 11 6.839 0.152 -2.526 1.00 0.85 H new ATOM 0 HG22 VAL A 11 6.597 -0.095 -0.781 1.00 0.85 H new ATOM 0 HG23 VAL A 11 5.216 -0.215 -1.897 1.00 0.85 H new ATOM 142 N CYS A 12 3.074 3.224 -1.352 1.00 0.63 N ATOM 143 CA CYS A 12 1.689 3.354 -1.879 1.00 0.58 C ATOM 144 C CYS A 12 1.675 2.943 -3.351 1.00 0.56 C ATOM 145 O CYS A 12 1.908 3.748 -4.231 1.00 0.68 O ATOM 146 CB CYS A 12 1.223 4.805 -1.748 1.00 0.72 C ATOM 147 SG CYS A 12 0.818 5.155 -0.018 1.00 0.81 S ATOM 0 H CYS A 12 3.639 4.072 -1.401 1.00 0.63 H new ATOM 0 HA CYS A 12 1.018 2.710 -1.310 1.00 0.58 H new ATOM 0 HB2 CYS A 12 2.004 5.482 -2.094 1.00 0.72 H new ATOM 0 HB3 CYS A 12 0.351 4.976 -2.379 1.00 0.72 H new ATOM 152 N ILE A 13 1.408 1.698 -3.625 1.00 0.47 N ATOM 153 CA ILE A 13 1.381 1.233 -5.036 1.00 0.47 C ATOM 154 C ILE A 13 -0.071 1.124 -5.505 1.00 0.43 C ATOM 155 O ILE A 13 -0.868 0.433 -4.898 1.00 0.43 O ATOM 156 CB ILE A 13 2.059 -0.137 -5.123 1.00 0.49 C ATOM 157 CG1 ILE A 13 3.343 -0.115 -4.288 1.00 0.68 C ATOM 158 CG2 ILE A 13 2.402 -0.454 -6.581 1.00 0.67 C ATOM 159 CD1 ILE A 13 4.096 -1.433 -4.465 1.00 0.69 C ATOM 0 H ILE A 13 1.207 0.980 -2.929 1.00 0.47 H new ATOM 0 HA ILE A 13 1.911 1.942 -5.672 1.00 0.47 H new ATOM 0 HB ILE A 13 1.384 -0.903 -4.741 1.00 0.49 H new ATOM 0 HG12 ILE A 13 3.974 0.719 -4.595 1.00 0.68 H new ATOM 0 HG13 ILE A 13 3.102 0.038 -3.236 1.00 0.68 H new ATOM 0 HG21 ILE A 13 2.884 -1.430 -6.637 1.00 0.67 H new ATOM 0 HG22 ILE A 13 1.488 -0.466 -7.175 1.00 0.67 H new ATOM 0 HG23 ILE A 13 3.078 0.308 -6.970 1.00 0.67 H new ATOM 0 HD11 ILE A 13 5.009 -1.413 -3.869 1.00 0.69 H new ATOM 0 HD12 ILE A 13 3.466 -2.259 -4.136 1.00 0.69 H new ATOM 0 HD13 ILE A 13 4.351 -1.568 -5.516 1.00 0.69 H new ATOM 171 N PRO A 14 -0.376 1.814 -6.573 1.00 0.48 N ATOM 172 CA PRO A 14 -1.728 1.824 -7.157 1.00 0.50 C ATOM 173 C PRO A 14 -1.966 0.548 -7.963 1.00 0.43 C ATOM 174 O PRO A 14 -1.063 -0.237 -8.177 1.00 0.46 O ATOM 175 CB PRO A 14 -1.720 3.053 -8.066 1.00 0.64 C ATOM 176 CG PRO A 14 -0.236 3.346 -8.392 1.00 0.68 C ATOM 177 CD PRO A 14 0.600 2.654 -7.297 1.00 0.60 C ATOM 0 HA PRO A 14 -2.520 1.863 -6.409 1.00 0.50 H new ATOM 0 HB2 PRO A 14 -2.288 2.866 -8.977 1.00 0.64 H new ATOM 0 HB3 PRO A 14 -2.184 3.906 -7.570 1.00 0.64 H new ATOM 0 HG2 PRO A 14 0.027 2.965 -9.379 1.00 0.68 H new ATOM 0 HG3 PRO A 14 -0.046 4.419 -8.404 1.00 0.68 H new ATOM 0 HD2 PRO A 14 1.401 2.053 -7.728 1.00 0.60 H new ATOM 0 HD3 PRO A 14 1.069 3.381 -6.634 1.00 0.60 H new ATOM 185 N ILE A 15 -3.175 0.340 -8.410 1.00 0.42 N ATOM 186 CA ILE A 15 -3.484 -0.881 -9.204 1.00 0.41 C ATOM 187 C ILE A 15 -3.063 -2.119 -8.399 1.00 0.39 C ATOM 188 O ILE A 15 -3.589 -2.369 -7.331 1.00 0.53 O ATOM 189 CB ILE A 15 -2.747 -0.815 -10.547 1.00 0.45 C ATOM 190 CG1 ILE A 15 -2.935 0.575 -11.162 1.00 0.59 C ATOM 191 CG2 ILE A 15 -3.318 -1.866 -11.503 1.00 0.50 C ATOM 192 CD1 ILE A 15 -4.418 0.806 -11.458 1.00 0.73 C ATOM 0 H ILE A 15 -3.965 0.967 -8.258 1.00 0.42 H new ATOM 0 HA ILE A 15 -4.553 -0.944 -9.406 1.00 0.41 H new ATOM 0 HB ILE A 15 -1.687 -1.008 -10.384 1.00 0.45 H new ATOM 0 HG12 ILE A 15 -2.566 1.340 -10.478 1.00 0.59 H new ATOM 0 HG13 ILE A 15 -2.353 0.660 -12.079 1.00 0.59 H new ATOM 0 HG21 ILE A 15 -2.791 -1.815 -12.456 1.00 0.50 H new ATOM 0 HG22 ILE A 15 -3.191 -2.858 -11.070 1.00 0.50 H new ATOM 0 HG23 ILE A 15 -4.379 -1.673 -11.664 1.00 0.50 H new ATOM 0 HD11 ILE A 15 -4.552 1.795 -11.896 1.00 0.73 H new ATOM 0 HD12 ILE A 15 -4.772 0.049 -12.158 1.00 0.73 H new ATOM 0 HD13 ILE A 15 -4.989 0.739 -10.532 1.00 0.73 H new ATOM 204 N ARG A 16 -2.122 -2.893 -8.875 1.00 0.48 N ATOM 205 CA ARG A 16 -1.697 -4.091 -8.102 1.00 0.51 C ATOM 206 C ARG A 16 -0.230 -3.941 -7.708 1.00 0.50 C ATOM 207 O ARG A 16 0.498 -3.154 -8.279 1.00 0.61 O ATOM 208 CB ARG A 16 -1.878 -5.352 -8.954 1.00 0.57 C ATOM 209 CG ARG A 16 -1.248 -5.145 -10.332 1.00 0.59 C ATOM 210 CD ARG A 16 -0.307 -6.311 -10.643 1.00 0.74 C ATOM 211 NE ARG A 16 0.893 -6.230 -9.765 1.00 0.88 N ATOM 212 CZ ARG A 16 2.004 -5.728 -10.229 1.00 1.11 C ATOM 213 NH1 ARG A 16 2.859 -6.502 -10.849 1.00 1.45 N ATOM 214 NH2 ARG A 16 2.258 -4.453 -10.082 1.00 1.20 N ATOM 0 H ARG A 16 -1.635 -2.747 -9.759 1.00 0.48 H new ATOM 0 HA ARG A 16 -2.309 -4.180 -7.204 1.00 0.51 H new ATOM 0 HB2 ARG A 16 -1.416 -6.206 -8.458 1.00 0.57 H new ATOM 0 HB3 ARG A 16 -2.938 -5.580 -9.060 1.00 0.57 H new ATOM 0 HG2 ARG A 16 -2.026 -5.078 -11.093 1.00 0.59 H new ATOM 0 HG3 ARG A 16 -0.698 -4.204 -10.355 1.00 0.59 H new ATOM 0 HD2 ARG A 16 -0.822 -7.259 -10.486 1.00 0.74 H new ATOM 0 HD3 ARG A 16 -0.007 -6.280 -11.690 1.00 0.74 H new ATOM 0 HE ARG A 16 0.846 -6.566 -8.803 1.00 0.88 H new ATOM 0 HH11 ARG A 16 2.655 -7.494 -10.968 1.00 1.45 H new ATOM 0 HH12 ARG A 16 3.729 -6.113 -11.213 1.00 1.45 H new ATOM 0 HH21 ARG A 16 1.587 -3.851 -9.604 1.00 1.20 H new ATOM 0 HH22 ARG A 16 3.127 -4.061 -10.445 1.00 1.20 H new ATOM 228 N CYS A 17 0.208 -4.687 -6.736 1.00 0.48 N ATOM 229 CA CYS A 17 1.627 -4.587 -6.300 1.00 0.52 C ATOM 230 C CYS A 17 2.360 -5.877 -6.671 1.00 0.58 C ATOM 231 O CYS A 17 1.737 -6.871 -6.984 1.00 0.62 O ATOM 232 CB CYS A 17 1.673 -4.387 -4.783 1.00 0.55 C ATOM 233 SG CYS A 17 0.093 -3.707 -4.215 1.00 0.46 S ATOM 0 H CYS A 17 -0.357 -5.364 -6.223 1.00 0.48 H new ATOM 0 HA CYS A 17 2.108 -3.742 -6.793 1.00 0.52 H new ATOM 0 HB2 CYS A 17 1.872 -5.337 -4.286 1.00 0.55 H new ATOM 0 HB3 CYS A 17 2.487 -3.712 -4.519 1.00 0.55 H new ATOM 238 N PRO A 18 3.663 -5.818 -6.626 1.00 0.62 N ATOM 239 CA PRO A 18 4.521 -6.968 -6.947 1.00 0.71 C ATOM 240 C PRO A 18 4.556 -7.940 -5.768 1.00 0.66 C ATOM 241 O PRO A 18 4.185 -7.595 -4.664 1.00 0.64 O ATOM 242 CB PRO A 18 5.896 -6.339 -7.182 1.00 0.81 C ATOM 243 CG PRO A 18 5.884 -4.977 -6.445 1.00 0.78 C ATOM 244 CD PRO A 18 4.403 -4.596 -6.250 1.00 0.65 C ATOM 0 HA PRO A 18 4.174 -7.541 -7.807 1.00 0.71 H new ATOM 0 HB2 PRO A 18 6.688 -6.982 -6.798 1.00 0.81 H new ATOM 0 HB3 PRO A 18 6.084 -6.203 -8.247 1.00 0.81 H new ATOM 0 HG2 PRO A 18 6.395 -5.051 -5.485 1.00 0.78 H new ATOM 0 HG3 PRO A 18 6.406 -4.217 -7.026 1.00 0.78 H new ATOM 0 HD2 PRO A 18 4.198 -4.308 -5.219 1.00 0.65 H new ATOM 0 HD3 PRO A 18 4.123 -3.751 -6.879 1.00 0.65 H new ATOM 252 N VAL A 19 5.000 -9.145 -5.995 1.00 0.73 N ATOM 253 CA VAL A 19 5.064 -10.147 -4.894 1.00 0.73 C ATOM 254 C VAL A 19 5.976 -9.617 -3.783 1.00 0.68 C ATOM 255 O VAL A 19 6.928 -8.911 -4.053 1.00 0.71 O ATOM 256 CB VAL A 19 5.622 -11.463 -5.456 1.00 0.89 C ATOM 257 CG1 VAL A 19 6.583 -12.113 -4.455 1.00 0.95 C ATOM 258 CG2 VAL A 19 4.463 -12.422 -5.743 1.00 1.16 C ATOM 0 H VAL A 19 5.323 -9.481 -6.902 1.00 0.73 H new ATOM 0 HA VAL A 19 4.070 -10.322 -4.482 1.00 0.73 H new ATOM 0 HB VAL A 19 6.167 -11.249 -6.375 1.00 0.89 H new ATOM 0 HG11 VAL A 19 6.967 -13.044 -4.872 1.00 0.95 H new ATOM 0 HG12 VAL A 19 7.413 -11.435 -4.254 1.00 0.95 H new ATOM 0 HG13 VAL A 19 6.053 -12.323 -3.526 1.00 0.95 H new ATOM 0 HG21 VAL A 19 4.855 -13.357 -6.142 1.00 1.16 H new ATOM 0 HG22 VAL A 19 3.919 -12.621 -4.820 1.00 1.16 H new ATOM 0 HG23 VAL A 19 3.789 -11.971 -6.471 1.00 1.16 H new ATOM 268 N PRO A 20 5.662 -9.977 -2.565 1.00 0.65 N ATOM 269 CA PRO A 20 4.506 -10.835 -2.243 1.00 0.66 C ATOM 270 C PRO A 20 3.201 -10.023 -2.220 1.00 0.64 C ATOM 271 O PRO A 20 2.136 -10.571 -2.027 1.00 0.74 O ATOM 272 CB PRO A 20 4.834 -11.365 -0.845 1.00 0.68 C ATOM 273 CG PRO A 20 5.840 -10.366 -0.222 1.00 0.66 C ATOM 274 CD PRO A 20 6.451 -9.566 -1.388 1.00 0.65 C ATOM 0 HA PRO A 20 4.352 -11.625 -2.978 1.00 0.66 H new ATOM 0 HB2 PRO A 20 3.933 -11.438 -0.236 1.00 0.68 H new ATOM 0 HB3 PRO A 20 5.264 -12.365 -0.900 1.00 0.68 H new ATOM 0 HG2 PRO A 20 5.339 -9.702 0.482 1.00 0.66 H new ATOM 0 HG3 PRO A 20 6.615 -10.894 0.333 1.00 0.66 H new ATOM 0 HD2 PRO A 20 6.378 -8.492 -1.215 1.00 0.65 H new ATOM 0 HD3 PRO A 20 7.508 -9.797 -1.518 1.00 0.65 H new ATOM 282 N MET A 21 3.276 -8.730 -2.416 1.00 0.57 N ATOM 283 CA MET A 21 2.042 -7.891 -2.411 1.00 0.56 C ATOM 284 C MET A 21 1.385 -7.942 -1.031 1.00 0.50 C ATOM 285 O MET A 21 0.245 -8.332 -0.888 1.00 0.59 O ATOM 286 CB MET A 21 1.063 -8.408 -3.468 1.00 0.70 C ATOM 287 CG MET A 21 0.015 -7.333 -3.763 1.00 0.73 C ATOM 288 SD MET A 21 -1.561 -8.122 -4.174 1.00 0.89 S ATOM 289 CE MET A 21 -0.972 -9.099 -5.580 1.00 1.12 C ATOM 0 H MET A 21 4.143 -8.219 -2.580 1.00 0.57 H new ATOM 0 HA MET A 21 2.310 -6.860 -2.641 1.00 0.56 H new ATOM 0 HB2 MET A 21 1.600 -8.667 -4.380 1.00 0.70 H new ATOM 0 HB3 MET A 21 0.577 -9.317 -3.115 1.00 0.70 H new ATOM 0 HG2 MET A 21 -0.107 -6.682 -2.897 1.00 0.73 H new ATOM 0 HG3 MET A 21 0.346 -6.705 -4.590 1.00 0.73 H new ATOM 0 HE1 MET A 21 -1.814 -9.356 -6.222 1.00 1.12 H new ATOM 0 HE2 MET A 21 -0.246 -8.518 -6.149 1.00 1.12 H new ATOM 0 HE3 MET A 21 -0.501 -10.012 -5.217 1.00 1.12 H new ATOM 299 N ARG A 22 2.092 -7.539 -0.014 1.00 0.42 N ATOM 300 CA ARG A 22 1.499 -7.555 1.350 1.00 0.42 C ATOM 301 C ARG A 22 0.823 -6.209 1.611 1.00 0.38 C ATOM 302 O ARG A 22 1.479 -5.215 1.856 1.00 0.46 O ATOM 303 CB ARG A 22 2.604 -7.787 2.384 1.00 0.44 C ATOM 304 CG ARG A 22 2.034 -8.561 3.575 1.00 0.55 C ATOM 305 CD ARG A 22 3.179 -9.086 4.444 1.00 0.77 C ATOM 306 NE ARG A 22 4.310 -9.524 3.579 1.00 0.66 N ATOM 307 CZ ARG A 22 4.554 -10.794 3.415 1.00 0.71 C ATOM 308 NH1 ARG A 22 3.768 -11.516 2.658 1.00 1.04 N ATOM 309 NH2 ARG A 22 5.583 -11.342 4.013 1.00 0.75 N ATOM 0 H ARG A 22 3.053 -7.200 -0.068 1.00 0.42 H new ATOM 0 HA ARG A 22 0.764 -8.356 1.427 1.00 0.42 H new ATOM 0 HB2 ARG A 22 3.426 -8.344 1.935 1.00 0.44 H new ATOM 0 HB3 ARG A 22 3.011 -6.832 2.718 1.00 0.44 H new ATOM 0 HG2 ARG A 22 1.384 -7.914 4.164 1.00 0.55 H new ATOM 0 HG3 ARG A 22 1.422 -9.391 3.222 1.00 0.55 H new ATOM 0 HD2 ARG A 22 3.514 -8.307 5.129 1.00 0.77 H new ATOM 0 HD3 ARG A 22 2.832 -9.920 5.054 1.00 0.77 H new ATOM 0 HE ARG A 22 4.894 -8.829 3.114 1.00 0.66 H new ATOM 0 HH11 ARG A 22 2.966 -11.085 2.198 1.00 1.04 H new ATOM 0 HH12 ARG A 22 3.957 -12.510 2.528 1.00 1.04 H new ATOM 0 HH21 ARG A 22 6.190 -10.775 4.605 1.00 0.75 H new ATOM 0 HH22 ARG A 22 5.777 -12.335 3.887 1.00 0.75 H new ATOM 323 N GLN A 23 -0.479 -6.165 1.552 1.00 0.40 N ATOM 324 CA GLN A 23 -1.191 -4.881 1.790 1.00 0.42 C ATOM 325 C GLN A 23 -1.155 -4.554 3.284 1.00 0.47 C ATOM 326 O GLN A 23 -1.600 -5.326 4.108 1.00 0.63 O ATOM 327 CB GLN A 23 -2.645 -5.004 1.331 1.00 0.53 C ATOM 328 CG GLN A 23 -2.900 -4.047 0.165 1.00 0.65 C ATOM 329 CD GLN A 23 -2.611 -4.763 -1.154 1.00 0.93 C ATOM 330 OE1 GLN A 23 -1.786 -4.319 -1.927 1.00 1.21 O ATOM 331 NE2 GLN A 23 -3.259 -5.860 -1.446 1.00 1.32 N ATOM 0 H GLN A 23 -1.080 -6.964 1.349 1.00 0.40 H new ATOM 0 HA GLN A 23 -0.702 -4.086 1.227 1.00 0.42 H new ATOM 0 HB2 GLN A 23 -2.855 -6.029 1.025 1.00 0.53 H new ATOM 0 HB3 GLN A 23 -3.318 -4.774 2.157 1.00 0.53 H new ATOM 0 HG2 GLN A 23 -3.933 -3.700 0.184 1.00 0.65 H new ATOM 0 HG3 GLN A 23 -2.266 -3.165 0.259 1.00 0.65 H new ATOM 0 HE21 GLN A 23 -3.952 -6.232 -0.796 1.00 1.32 H new ATOM 0 HE22 GLN A 23 -3.072 -6.344 -2.324 1.00 1.32 H new ATOM 340 N ILE A 24 -0.629 -3.415 3.634 1.00 0.46 N ATOM 341 CA ILE A 24 -0.561 -3.027 5.070 1.00 0.56 C ATOM 342 C ILE A 24 -1.287 -1.694 5.275 1.00 0.59 C ATOM 343 O ILE A 24 -1.030 -0.977 6.220 1.00 0.76 O ATOM 344 CB ILE A 24 0.905 -2.864 5.478 1.00 0.63 C ATOM 345 CG1 ILE A 24 1.554 -1.796 4.591 1.00 0.64 C ATOM 346 CG2 ILE A 24 1.638 -4.197 5.306 1.00 0.67 C ATOM 347 CD1 ILE A 24 2.762 -2.385 3.864 1.00 0.73 C ATOM 0 H ILE A 24 -0.241 -2.732 2.984 1.00 0.46 H new ATOM 0 HA ILE A 24 -1.033 -3.799 5.678 1.00 0.56 H new ATOM 0 HB ILE A 24 0.966 -2.558 6.522 1.00 0.63 H new ATOM 0 HG12 ILE A 24 0.829 -1.423 3.867 1.00 0.64 H new ATOM 0 HG13 ILE A 24 1.864 -0.946 5.199 1.00 0.64 H new ATOM 0 HG21 ILE A 24 2.682 -4.079 5.597 1.00 0.67 H new ATOM 0 HG22 ILE A 24 1.169 -4.954 5.935 1.00 0.67 H new ATOM 0 HG23 ILE A 24 1.585 -4.509 4.263 1.00 0.67 H new ATOM 0 HD11 ILE A 24 3.217 -1.619 3.236 1.00 0.73 H new ATOM 0 HD12 ILE A 24 3.491 -2.736 4.595 1.00 0.73 H new ATOM 0 HD13 ILE A 24 2.441 -3.221 3.242 1.00 0.73 H new ATOM 359 N GLY A 25 -2.188 -1.351 4.395 1.00 0.54 N ATOM 360 CA GLY A 25 -2.916 -0.062 4.543 1.00 0.60 C ATOM 361 C GLY A 25 -3.373 0.405 3.165 1.00 0.57 C ATOM 362 O GLY A 25 -3.189 -0.283 2.180 1.00 0.51 O ATOM 0 H GLY A 25 -2.450 -1.908 3.582 1.00 0.54 H new ATOM 0 HA2 GLY A 25 -3.774 -0.187 5.203 1.00 0.60 H new ATOM 0 HA3 GLY A 25 -2.269 0.687 5.000 1.00 0.60 H new ATOM 366 N THR A 26 -3.966 1.561 3.080 1.00 0.67 N ATOM 367 CA THR A 26 -4.430 2.050 1.758 1.00 0.67 C ATOM 368 C THR A 26 -3.916 3.471 1.525 1.00 0.76 C ATOM 369 O THR A 26 -3.472 4.137 2.440 1.00 0.96 O ATOM 370 CB THR A 26 -5.958 2.025 1.728 1.00 0.76 C ATOM 371 OG1 THR A 26 -6.467 2.555 2.947 1.00 0.92 O ATOM 372 CG2 THR A 26 -6.428 0.578 1.566 1.00 0.75 C ATOM 0 H THR A 26 -4.148 2.185 3.866 1.00 0.67 H new ATOM 0 HA THR A 26 -4.044 1.408 0.967 1.00 0.67 H new ATOM 0 HB THR A 26 -6.320 2.627 0.895 1.00 0.76 H new ATOM 0 HG1 THR A 26 -7.011 1.876 3.397 1.00 0.92 H new ATOM 0 HG21 THR A 26 -7.517 0.550 1.544 1.00 0.75 H new ATOM 0 HG22 THR A 26 -6.035 0.170 0.635 1.00 0.75 H new ATOM 0 HG23 THR A 26 -6.067 -0.018 2.404 1.00 0.75 H new ATOM 380 N CYS A 27 -3.963 3.937 0.308 1.00 0.68 N ATOM 381 CA CYS A 27 -3.466 5.309 0.014 1.00 0.80 C ATOM 382 C CYS A 27 -4.460 6.039 -0.888 1.00 0.83 C ATOM 383 O CYS A 27 -4.967 5.485 -1.850 1.00 0.77 O ATOM 384 CB CYS A 27 -2.120 5.219 -0.705 1.00 0.77 C ATOM 385 SG CYS A 27 -0.959 4.243 0.279 1.00 0.78 S ATOM 0 H CYS A 27 -4.325 3.425 -0.497 1.00 0.68 H new ATOM 0 HA CYS A 27 -3.353 5.855 0.951 1.00 0.80 H new ATOM 0 HB2 CYS A 27 -2.252 4.762 -1.686 1.00 0.77 H new ATOM 0 HB3 CYS A 27 -1.719 6.219 -0.870 1.00 0.77 H new ATOM 390 N PHE A 28 -4.723 7.285 -0.592 1.00 0.95 N ATOM 391 CA PHE A 28 -5.665 8.087 -1.423 1.00 1.01 C ATOM 392 C PHE A 28 -6.997 7.353 -1.566 1.00 1.00 C ATOM 393 O PHE A 28 -7.621 7.381 -2.606 1.00 1.01 O ATOM 394 CB PHE A 28 -5.058 8.312 -2.808 1.00 0.98 C ATOM 395 CG PHE A 28 -3.635 8.795 -2.656 1.00 1.02 C ATOM 396 CD1 PHE A 28 -3.379 10.059 -2.115 1.00 1.29 C ATOM 397 CD2 PHE A 28 -2.571 7.974 -3.053 1.00 0.96 C ATOM 398 CE1 PHE A 28 -2.061 10.505 -1.971 1.00 1.44 C ATOM 399 CE2 PHE A 28 -1.252 8.421 -2.909 1.00 1.08 C ATOM 400 CZ PHE A 28 -0.998 9.686 -2.367 1.00 1.30 C ATOM 0 H PHE A 28 -4.320 7.786 0.200 1.00 0.95 H new ATOM 0 HA PHE A 28 -5.838 9.047 -0.936 1.00 1.01 H new ATOM 0 HB2 PHE A 28 -5.081 7.386 -3.383 1.00 0.98 H new ATOM 0 HB3 PHE A 28 -5.646 9.045 -3.361 1.00 0.98 H new ATOM 0 HD1 PHE A 28 -4.199 10.691 -1.808 1.00 1.29 H new ATOM 0 HD2 PHE A 28 -2.768 6.997 -3.470 1.00 0.96 H new ATOM 0 HE1 PHE A 28 -1.864 11.482 -1.554 1.00 1.44 H new ATOM 0 HE2 PHE A 28 -0.431 7.790 -3.216 1.00 1.08 H new ATOM 0 HZ PHE A 28 0.019 10.030 -2.254 1.00 1.30 H new ATOM 410 N GLY A 29 -7.444 6.700 -0.531 1.00 1.03 N ATOM 411 CA GLY A 29 -8.737 5.973 -0.622 1.00 1.06 C ATOM 412 C GLY A 29 -8.472 4.510 -0.966 1.00 0.94 C ATOM 413 O GLY A 29 -7.634 3.865 -0.368 1.00 0.89 O ATOM 0 H GLY A 29 -6.971 6.639 0.371 1.00 1.03 H new ATOM 0 HA2 GLY A 29 -9.274 6.044 0.324 1.00 1.06 H new ATOM 0 HA3 GLY A 29 -9.370 6.428 -1.383 1.00 1.06 H new ATOM 417 N ARG A 30 -9.189 3.975 -1.916 1.00 0.93 N ATOM 418 CA ARG A 30 -8.986 2.547 -2.287 1.00 0.86 C ATOM 419 C ARG A 30 -8.224 2.353 -3.627 1.00 0.77 C ATOM 420 O ARG A 30 -7.986 1.221 -3.994 1.00 0.76 O ATOM 421 CB ARG A 30 -10.351 1.867 -2.401 1.00 0.98 C ATOM 422 CG ARG A 30 -11.242 2.294 -1.231 1.00 1.08 C ATOM 423 CD ARG A 30 -11.493 1.096 -0.314 1.00 1.10 C ATOM 424 NE ARG A 30 -10.211 0.670 0.310 1.00 0.97 N ATOM 425 CZ ARG A 30 -9.923 1.044 1.528 1.00 0.93 C ATOM 426 NH1 ARG A 30 -10.387 0.362 2.545 1.00 1.21 N ATOM 427 NH2 ARG A 30 -9.177 2.100 1.727 1.00 0.91 N ATOM 0 H ARG A 30 -9.906 4.465 -2.451 1.00 0.93 H new ATOM 0 HA ARG A 30 -8.372 2.103 -1.503 1.00 0.86 H new ATOM 0 HB2 ARG A 30 -10.823 2.135 -3.346 1.00 0.98 H new ATOM 0 HB3 ARG A 30 -10.229 0.784 -2.401 1.00 0.98 H new ATOM 0 HG2 ARG A 30 -10.765 3.099 -0.672 1.00 1.08 H new ATOM 0 HG3 ARG A 30 -12.189 2.683 -1.605 1.00 1.08 H new ATOM 0 HD2 ARG A 30 -12.215 1.361 0.458 1.00 1.10 H new ATOM 0 HD3 ARG A 30 -11.923 0.273 -0.884 1.00 1.10 H new ATOM 0 HE ARG A 30 -9.558 0.087 -0.213 1.00 0.97 H new ATOM 0 HH11 ARG A 30 -10.971 -0.459 2.385 1.00 1.21 H new ATOM 0 HH12 ARG A 30 -10.164 0.651 3.497 1.00 1.21 H new ATOM 0 HH21 ARG A 30 -8.821 2.630 0.932 1.00 0.91 H new ATOM 0 HH22 ARG A 30 -8.951 2.393 2.678 1.00 0.91 H new ATOM 441 N PRO A 31 -7.851 3.407 -4.341 1.00 0.75 N ATOM 442 CA PRO A 31 -7.128 3.234 -5.616 1.00 0.69 C ATOM 443 C PRO A 31 -5.676 2.836 -5.351 1.00 0.57 C ATOM 444 O PRO A 31 -5.146 1.936 -5.974 1.00 0.55 O ATOM 445 CB PRO A 31 -7.213 4.608 -6.284 1.00 0.76 C ATOM 446 CG PRO A 31 -7.473 5.623 -5.151 1.00 0.83 C ATOM 447 CD PRO A 31 -8.083 4.824 -3.984 1.00 0.84 C ATOM 0 HA PRO A 31 -7.549 2.447 -6.242 1.00 0.69 H new ATOM 0 HB2 PRO A 31 -6.288 4.842 -6.812 1.00 0.76 H new ATOM 0 HB3 PRO A 31 -8.016 4.633 -7.021 1.00 0.76 H new ATOM 0 HG2 PRO A 31 -6.547 6.110 -4.846 1.00 0.83 H new ATOM 0 HG3 PRO A 31 -8.153 6.408 -5.481 1.00 0.83 H new ATOM 0 HD2 PRO A 31 -7.606 5.078 -3.037 1.00 0.84 H new ATOM 0 HD3 PRO A 31 -9.146 5.036 -3.872 1.00 0.84 H new ATOM 455 N VAL A 32 -5.026 3.487 -4.428 1.00 0.55 N ATOM 456 CA VAL A 32 -3.617 3.128 -4.129 1.00 0.48 C ATOM 457 C VAL A 32 -3.588 2.384 -2.794 1.00 0.44 C ATOM 458 O VAL A 32 -4.412 2.620 -1.935 1.00 0.53 O ATOM 459 CB VAL A 32 -2.779 4.406 -4.056 1.00 0.57 C ATOM 460 CG1 VAL A 32 -1.294 4.046 -4.037 1.00 0.60 C ATOM 461 CG2 VAL A 32 -3.074 5.274 -5.284 1.00 0.62 C ATOM 0 H VAL A 32 -5.410 4.250 -3.870 1.00 0.55 H new ATOM 0 HA VAL A 32 -3.203 2.489 -4.908 1.00 0.48 H new ATOM 0 HB VAL A 32 -3.030 4.954 -3.148 1.00 0.57 H new ATOM 0 HG11 VAL A 32 -0.699 4.958 -3.985 1.00 0.60 H new ATOM 0 HG12 VAL A 32 -1.081 3.424 -3.167 1.00 0.60 H new ATOM 0 HG13 VAL A 32 -1.041 3.499 -4.945 1.00 0.60 H new ATOM 0 HG21 VAL A 32 -2.479 6.186 -5.236 1.00 0.62 H new ATOM 0 HG22 VAL A 32 -2.820 4.722 -6.189 1.00 0.62 H new ATOM 0 HG23 VAL A 32 -4.133 5.532 -5.301 1.00 0.62 H new ATOM 471 N LYS A 33 -2.670 1.474 -2.612 1.00 0.37 N ATOM 472 CA LYS A 33 -2.636 0.718 -1.327 1.00 0.36 C ATOM 473 C LYS A 33 -1.209 0.646 -0.793 1.00 0.33 C ATOM 474 O LYS A 33 -0.256 0.904 -1.498 1.00 0.35 O ATOM 475 CB LYS A 33 -3.154 -0.704 -1.555 1.00 0.33 C ATOM 476 CG LYS A 33 -4.610 -0.655 -2.026 1.00 0.41 C ATOM 477 CD LYS A 33 -4.813 -1.643 -3.177 1.00 0.40 C ATOM 478 CE LYS A 33 -4.486 -0.956 -4.507 1.00 0.54 C ATOM 479 NZ LYS A 33 -3.070 -1.231 -4.881 1.00 0.71 N ATOM 0 H LYS A 33 -1.949 1.223 -3.289 1.00 0.37 H new ATOM 0 HA LYS A 33 -3.266 1.233 -0.602 1.00 0.36 H new ATOM 0 HB2 LYS A 33 -2.538 -1.211 -2.298 1.00 0.33 H new ATOM 0 HB3 LYS A 33 -3.079 -1.280 -0.633 1.00 0.33 H new ATOM 0 HG2 LYS A 33 -5.278 -0.901 -1.201 1.00 0.41 H new ATOM 0 HG3 LYS A 33 -4.863 0.354 -2.351 1.00 0.41 H new ATOM 0 HD2 LYS A 33 -4.173 -2.514 -3.039 1.00 0.40 H new ATOM 0 HD3 LYS A 33 -5.842 -2.002 -3.185 1.00 0.40 H new ATOM 0 HE2 LYS A 33 -5.155 -1.317 -5.288 1.00 0.54 H new ATOM 0 HE3 LYS A 33 -4.647 0.119 -4.421 1.00 0.54 H new ATOM 0 HZ1 LYS A 33 -2.495 -0.381 -4.711 1.00 0.71 H new ATOM 0 HZ2 LYS A 33 -2.705 -2.017 -4.306 1.00 0.71 H new ATOM 0 HZ3 LYS A 33 -3.020 -1.487 -5.888 1.00 0.71 H new ATOM 493 N CYS A 34 -1.061 0.282 0.449 1.00 0.34 N ATOM 494 CA CYS A 34 0.296 0.175 1.046 1.00 0.35 C ATOM 495 C CYS A 34 0.814 -1.244 0.829 1.00 0.29 C ATOM 496 O CYS A 34 0.550 -2.133 1.610 1.00 0.35 O ATOM 497 CB CYS A 34 0.219 0.458 2.547 1.00 0.40 C ATOM 498 SG CYS A 34 -0.091 2.219 2.823 1.00 0.56 S ATOM 0 H CYS A 34 -1.829 0.052 1.080 1.00 0.34 H new ATOM 0 HA CYS A 34 0.965 0.896 0.577 1.00 0.35 H new ATOM 0 HB2 CYS A 34 -0.576 -0.136 2.998 1.00 0.40 H new ATOM 0 HB3 CYS A 34 1.150 0.163 3.030 1.00 0.40 H new ATOM 503 N CYS A 35 1.541 -1.470 -0.227 1.00 0.32 N ATOM 504 CA CYS A 35 2.058 -2.841 -0.486 1.00 0.34 C ATOM 505 C CYS A 35 3.478 -2.962 0.071 1.00 0.37 C ATOM 506 O CYS A 35 4.258 -2.031 0.013 1.00 0.50 O ATOM 507 CB CYS A 35 2.078 -3.101 -1.995 1.00 0.46 C ATOM 508 SG CYS A 35 0.587 -2.402 -2.750 1.00 0.51 S ATOM 0 H CYS A 35 1.799 -0.768 -0.920 1.00 0.32 H new ATOM 0 HA CYS A 35 1.412 -3.572 0.000 1.00 0.34 H new ATOM 0 HB2 CYS A 35 2.967 -2.654 -2.440 1.00 0.46 H new ATOM 0 HB3 CYS A 35 2.129 -4.172 -2.189 1.00 0.46 H new ATOM 513 N ARG A 36 3.819 -4.103 0.608 1.00 0.38 N ATOM 514 CA ARG A 36 5.188 -4.288 1.163 1.00 0.44 C ATOM 515 C ARG A 36 5.855 -5.463 0.452 1.00 0.55 C ATOM 516 O ARG A 36 5.195 -6.375 -0.010 1.00 0.55 O ATOM 517 CB ARG A 36 5.111 -4.585 2.662 1.00 0.55 C ATOM 518 CG ARG A 36 6.104 -3.690 3.408 1.00 0.76 C ATOM 519 CD ARG A 36 5.887 -3.830 4.918 1.00 0.78 C ATOM 520 NE ARG A 36 6.149 -5.238 5.331 1.00 0.82 N ATOM 521 CZ ARG A 36 6.004 -5.602 6.581 1.00 0.99 C ATOM 522 NH1 ARG A 36 5.773 -4.702 7.510 1.00 1.17 N ATOM 523 NH2 ARG A 36 6.093 -6.870 6.902 1.00 1.31 N ATOM 0 H ARG A 36 3.207 -4.915 0.686 1.00 0.38 H new ATOM 0 HA ARG A 36 5.766 -3.377 1.010 1.00 0.44 H new ATOM 0 HB2 ARG A 36 4.099 -4.409 3.028 1.00 0.55 H new ATOM 0 HB3 ARG A 36 5.339 -5.634 2.848 1.00 0.55 H new ATOM 0 HG2 ARG A 36 7.126 -3.969 3.150 1.00 0.76 H new ATOM 0 HG3 ARG A 36 5.971 -2.651 3.106 1.00 0.76 H new ATOM 0 HD2 ARG A 36 6.551 -3.153 5.456 1.00 0.78 H new ATOM 0 HD3 ARG A 36 4.866 -3.548 5.177 1.00 0.78 H new ATOM 0 HE ARG A 36 6.443 -5.923 4.635 1.00 0.82 H new ATOM 0 HH11 ARG A 36 5.706 -3.716 7.259 1.00 1.17 H new ATOM 0 HH12 ARG A 36 5.661 -4.990 8.482 1.00 1.17 H new ATOM 0 HH21 ARG A 36 6.274 -7.567 6.180 1.00 1.31 H new ATOM 0 HH22 ARG A 36 5.981 -7.159 7.874 1.00 1.31 H new ATOM 537 N SER A 37 7.155 -5.452 0.363 1.00 0.78 N ATOM 538 CA SER A 37 7.863 -6.570 -0.316 1.00 0.98 C ATOM 539 C SER A 37 8.215 -7.663 0.702 1.00 1.12 C ATOM 540 O SER A 37 8.740 -8.700 0.348 1.00 1.46 O ATOM 541 CB SER A 37 9.142 -6.038 -0.957 1.00 1.25 C ATOM 542 OG SER A 37 9.161 -4.619 -0.850 1.00 1.27 O ATOM 0 H SER A 37 7.758 -4.716 0.732 1.00 0.78 H new ATOM 0 HA SER A 37 7.215 -6.995 -1.083 1.00 0.98 H new ATOM 0 HB2 SER A 37 10.015 -6.464 -0.463 1.00 1.25 H new ATOM 0 HB3 SER A 37 9.190 -6.337 -2.004 1.00 1.25 H new ATOM 0 HG SER A 37 9.513 -4.362 0.028 1.00 1.27 H new ATOM 548 N TRP A 38 7.935 -7.445 1.959 1.00 1.05 N ATOM 549 CA TRP A 38 8.254 -8.474 2.982 1.00 1.22 C ATOM 550 C TRP A 38 7.183 -8.428 4.065 1.00 1.18 C ATOM 551 O TRP A 38 6.290 -7.611 3.941 1.00 1.04 O ATOM 552 CB TRP A 38 9.621 -8.178 3.602 1.00 1.39 C ATOM 553 CG TRP A 38 9.570 -6.878 4.339 1.00 1.33 C ATOM 554 CD1 TRP A 38 9.358 -6.748 5.668 1.00 1.40 C ATOM 555 CD2 TRP A 38 9.728 -5.528 3.817 1.00 1.31 C ATOM 556 NE1 TRP A 38 9.376 -5.404 5.995 1.00 1.39 N ATOM 557 CE2 TRP A 38 9.601 -4.612 4.887 1.00 1.33 C ATOM 558 CE3 TRP A 38 9.968 -5.016 2.530 1.00 1.37 C ATOM 559 CZ2 TRP A 38 9.708 -3.236 4.687 1.00 1.41 C ATOM 560 CZ3 TRP A 38 10.076 -3.632 2.325 1.00 1.48 C ATOM 561 CH2 TRP A 38 9.946 -2.744 3.402 1.00 1.48 C ATOM 562 OXT TRP A 38 7.267 -9.207 4.998 1.00 1.36 O ATOM 0 H TRP A 38 7.498 -6.596 2.319 1.00 1.05 H new ATOM 0 HA TRP A 38 8.280 -9.462 2.521 1.00 1.22 H new ATOM 0 HB2 TRP A 38 9.904 -8.982 4.282 1.00 1.39 H new ATOM 0 HB3 TRP A 38 10.383 -8.136 2.823 1.00 1.39 H new ATOM 0 HD1 TRP A 38 9.200 -7.561 6.361 1.00 1.40 H new ATOM 0 HE1 TRP A 38 9.240 -5.043 6.939 1.00 1.39 H new ATOM 0 HE3 TRP A 38 10.070 -5.692 1.694 1.00 1.37 H new ATOM 0 HZ2 TRP A 38 9.608 -2.556 5.520 1.00 1.41 H new ATOM 0 HZ3 TRP A 38 10.260 -3.249 1.332 1.00 1.48 H new ATOM 0 HH2 TRP A 38 10.030 -1.680 3.238 1.00 1.48 H new