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= 0.0685 K(o=0.068,f=-1.5) USER MOD Single : A 21 MET CE :methyl -166:sc= 0 (180deg=-0.229) USER MOD Single : A 23 GLN : amide:sc= -0.0497 X(o=-0.05,f=-0.34) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -122:sc= 1.27 (180deg=-0.895) USER MOD Single : A 37 SER OG : rot 180:sc= 0.269 USER MOD ----------------------------------------------------------------- ATOM 57 N CYS A 5 2.310 6.453 3.893 1.00 0.48 N ATOM 58 CA CYS A 5 2.604 5.156 4.560 1.00 0.36 C ATOM 59 C CYS A 5 4.018 5.181 5.149 1.00 0.30 C ATOM 60 O CYS A 5 4.693 4.172 5.202 1.00 0.37 O ATOM 61 CB CYS A 5 2.497 4.021 3.543 1.00 0.43 C ATOM 62 SG CYS A 5 1.395 2.742 4.188 1.00 0.66 S ATOM 0 HA CYS A 5 1.883 4.996 5.362 1.00 0.36 H new ATOM 0 HB2 CYS A 5 2.116 4.401 2.595 1.00 0.43 H new ATOM 0 HB3 CYS A 5 3.483 3.601 3.344 1.00 0.43 H new ATOM 67 N GLY A 6 4.471 6.319 5.597 1.00 0.33 N ATOM 68 CA GLY A 6 5.837 6.391 6.185 1.00 0.37 C ATOM 69 C GLY A 6 5.855 5.629 7.508 1.00 0.41 C ATOM 70 O GLY A 6 6.754 4.862 7.783 1.00 0.52 O ATOM 0 H GLY A 6 3.956 7.199 5.581 1.00 0.33 H new ATOM 0 HA2 GLY A 6 6.566 5.964 5.496 1.00 0.37 H new ATOM 0 HA3 GLY A 6 6.122 7.431 6.346 1.00 0.37 H new ATOM 74 N ARG A 7 4.859 5.837 8.327 1.00 0.45 N ATOM 75 CA ARG A 7 4.804 5.128 9.634 1.00 0.55 C ATOM 76 C ARG A 7 4.682 3.627 9.387 1.00 0.53 C ATOM 77 O ARG A 7 5.408 2.833 9.952 1.00 0.66 O ATOM 78 CB ARG A 7 3.584 5.621 10.417 1.00 0.68 C ATOM 79 CG ARG A 7 3.376 4.755 11.661 1.00 0.73 C ATOM 80 CD ARG A 7 4.170 5.345 12.826 1.00 0.90 C ATOM 81 NE ARG A 7 5.571 4.846 12.776 1.00 1.09 N ATOM 82 CZ ARG A 7 5.878 3.713 13.345 1.00 1.21 C ATOM 83 NH1 ARG A 7 6.002 3.650 14.646 1.00 1.56 N ATOM 84 NH2 ARG A 7 6.054 2.642 12.613 1.00 1.56 N ATOM 0 H ARG A 7 4.080 6.470 8.145 1.00 0.45 H new ATOM 0 HA ARG A 7 5.711 5.328 10.205 1.00 0.55 H new ATOM 0 HB2 ARG A 7 3.725 6.662 10.708 1.00 0.68 H new ATOM 0 HB3 ARG A 7 2.697 5.584 9.785 1.00 0.68 H new ATOM 0 HG2 ARG A 7 2.317 4.710 11.914 1.00 0.73 H new ATOM 0 HG3 ARG A 7 3.701 3.733 11.465 1.00 0.73 H new ATOM 0 HD2 ARG A 7 4.159 6.434 12.773 1.00 0.90 H new ATOM 0 HD3 ARG A 7 3.707 5.067 13.773 1.00 0.90 H new ATOM 0 HE ARG A 7 6.290 5.389 12.298 1.00 1.09 H new ATOM 0 HH11 ARG A 7 5.859 4.486 15.213 1.00 1.56 H new ATOM 0 HH12 ARG A 7 6.242 2.765 15.093 1.00 1.56 H new ATOM 0 HH21 ARG A 7 5.951 2.694 11.600 1.00 1.56 H new ATOM 0 HH22 ARG A 7 6.294 1.755 13.056 1.00 1.56 H new ATOM 98 N ASN A 8 3.763 3.235 8.552 1.00 0.51 N ATOM 99 CA ASN A 8 3.582 1.785 8.263 1.00 0.60 C ATOM 100 C ASN A 8 4.855 1.232 7.626 1.00 0.54 C ATOM 101 O ASN A 8 5.224 0.096 7.840 1.00 0.69 O ATOM 102 CB ASN A 8 2.415 1.595 7.295 1.00 0.69 C ATOM 103 CG ASN A 8 1.148 2.201 7.898 1.00 0.91 C ATOM 104 OD1 ASN A 8 0.968 3.404 7.876 1.00 1.04 O ATOM 105 ND2 ASN A 8 0.258 1.417 8.441 1.00 1.23 N ATOM 0 H ASN A 8 3.126 3.858 8.055 1.00 0.51 H new ATOM 0 HA ASN A 8 3.374 1.256 9.193 1.00 0.60 H new ATOM 0 HB2 ASN A 8 2.640 2.071 6.340 1.00 0.69 H new ATOM 0 HB3 ASN A 8 2.264 0.534 7.095 1.00 0.69 H new ATOM 0 HD21 ASN A 8 -0.590 1.812 8.848 1.00 1.23 H new ATOM 0 HD22 ASN A 8 0.410 0.409 8.459 1.00 1.23 H new ATOM 112 N GLY A 9 5.528 2.025 6.840 1.00 0.45 N ATOM 113 CA GLY A 9 6.773 1.536 6.190 1.00 0.52 C ATOM 114 C GLY A 9 6.410 0.745 4.934 1.00 0.45 C ATOM 115 O GLY A 9 7.089 -0.191 4.560 1.00 0.62 O ATOM 0 H GLY A 9 5.270 2.987 6.621 1.00 0.45 H new ATOM 0 HA2 GLY A 9 7.416 2.377 5.931 1.00 0.52 H new ATOM 0 HA3 GLY A 9 7.334 0.907 6.881 1.00 0.52 H new ATOM 119 N GLY A 10 5.345 1.113 4.276 1.00 0.37 N ATOM 120 CA GLY A 10 4.944 0.380 3.048 1.00 0.42 C ATOM 121 C GLY A 10 5.052 1.314 1.846 1.00 0.39 C ATOM 122 O GLY A 10 5.386 2.476 1.980 1.00 0.51 O ATOM 0 H GLY A 10 4.737 1.889 4.537 1.00 0.37 H new ATOM 0 HA2 GLY A 10 5.584 -0.491 2.905 1.00 0.42 H new ATOM 0 HA3 GLY A 10 3.923 0.012 3.147 1.00 0.42 H new ATOM 126 N VAL A 11 4.770 0.821 0.675 1.00 0.38 N ATOM 127 CA VAL A 11 4.852 1.682 -0.534 1.00 0.45 C ATOM 128 C VAL A 11 3.445 1.904 -1.083 1.00 0.36 C ATOM 129 O VAL A 11 2.659 0.982 -1.188 1.00 0.36 O ATOM 130 CB VAL A 11 5.714 0.992 -1.594 1.00 0.62 C ATOM 131 CG1 VAL A 11 6.431 2.048 -2.437 1.00 0.93 C ATOM 132 CG2 VAL A 11 6.752 0.101 -0.905 1.00 0.79 C ATOM 0 H VAL A 11 4.486 -0.143 0.503 1.00 0.38 H new ATOM 0 HA VAL A 11 5.301 2.641 -0.275 1.00 0.45 H new ATOM 0 HB VAL A 11 5.079 0.383 -2.238 1.00 0.62 H new ATOM 0 HG11 VAL A 11 7.045 1.556 -3.192 1.00 0.93 H new ATOM 0 HG12 VAL A 11 5.694 2.684 -2.927 1.00 0.93 H new ATOM 0 HG13 VAL A 11 7.066 2.657 -1.794 1.00 0.93 H new ATOM 0 HG21 VAL A 11 7.367 -0.391 -1.659 1.00 0.79 H new ATOM 0 HG22 VAL A 11 7.386 0.711 -0.262 1.00 0.79 H new ATOM 0 HG23 VAL A 11 6.243 -0.652 -0.304 1.00 0.79 H new ATOM 142 N CYS A 12 3.121 3.116 -1.435 1.00 0.37 N ATOM 143 CA CYS A 12 1.766 3.397 -1.981 1.00 0.31 C ATOM 144 C CYS A 12 1.729 2.994 -3.453 1.00 0.30 C ATOM 145 O CYS A 12 2.023 3.784 -4.328 1.00 0.39 O ATOM 146 CB CYS A 12 1.465 4.892 -1.849 1.00 0.39 C ATOM 147 SG CYS A 12 1.049 5.275 -0.130 1.00 0.45 S ATOM 0 H CYS A 12 3.738 3.926 -1.368 1.00 0.37 H new ATOM 0 HA CYS A 12 1.018 2.829 -1.427 1.00 0.31 H new ATOM 0 HB2 CYS A 12 2.329 5.477 -2.164 1.00 0.39 H new ATOM 0 HB3 CYS A 12 0.638 5.167 -2.504 1.00 0.39 H new ATOM 152 N ILE A 13 1.373 1.773 -3.735 1.00 0.29 N ATOM 153 CA ILE A 13 1.323 1.320 -5.152 1.00 0.30 C ATOM 154 C ILE A 13 -0.133 1.254 -5.613 1.00 0.28 C ATOM 155 O ILE A 13 -0.954 0.614 -4.985 1.00 0.31 O ATOM 156 CB ILE A 13 1.955 -0.069 -5.260 1.00 0.33 C ATOM 157 CG1 ILE A 13 3.258 -0.099 -4.458 1.00 0.52 C ATOM 158 CG2 ILE A 13 2.254 -0.384 -6.727 1.00 0.58 C ATOM 159 CD1 ILE A 13 3.917 -1.472 -4.602 1.00 0.52 C ATOM 0 H ILE A 13 1.114 1.068 -3.045 1.00 0.29 H new ATOM 0 HA ILE A 13 1.871 2.021 -5.781 1.00 0.30 H new ATOM 0 HB ILE A 13 1.264 -0.813 -4.863 1.00 0.33 H new ATOM 0 HG12 ILE A 13 3.934 0.679 -4.813 1.00 0.52 H new ATOM 0 HG13 ILE A 13 3.055 0.110 -3.408 1.00 0.52 H new ATOM 0 HG21 ILE A 13 2.704 -1.374 -6.802 1.00 0.58 H new ATOM 0 HG22 ILE A 13 1.327 -0.363 -7.300 1.00 0.58 H new ATOM 0 HG23 ILE A 13 2.944 0.360 -7.125 1.00 0.58 H new ATOM 0 HD11 ILE A 13 4.845 -1.492 -4.030 1.00 0.52 H new ATOM 0 HD12 ILE A 13 3.242 -2.241 -4.225 1.00 0.52 H new ATOM 0 HD13 ILE A 13 4.134 -1.663 -5.653 1.00 0.52 H new ATOM 171 N PRO A 14 -0.410 1.921 -6.702 1.00 0.33 N ATOM 172 CA PRO A 14 -1.759 1.962 -7.286 1.00 0.37 C ATOM 173 C PRO A 14 -2.036 0.673 -8.060 1.00 0.33 C ATOM 174 O PRO A 14 -1.170 -0.167 -8.209 1.00 0.36 O ATOM 175 CB PRO A 14 -1.708 3.168 -8.227 1.00 0.48 C ATOM 176 CG PRO A 14 -0.214 3.403 -8.556 1.00 0.51 C ATOM 177 CD PRO A 14 0.597 2.698 -7.452 1.00 0.42 C ATOM 0 HA PRO A 14 -2.550 2.047 -6.541 1.00 0.37 H new ATOM 0 HB2 PRO A 14 -2.280 2.977 -9.135 1.00 0.48 H new ATOM 0 HB3 PRO A 14 -2.145 4.048 -7.755 1.00 0.48 H new ATOM 0 HG2 PRO A 14 0.035 2.999 -9.537 1.00 0.51 H new ATOM 0 HG3 PRO A 14 0.014 4.469 -8.583 1.00 0.51 H new ATOM 0 HD2 PRO A 14 1.366 2.051 -7.874 1.00 0.42 H new ATOM 0 HD3 PRO A 14 1.104 3.418 -6.809 1.00 0.42 H new ATOM 185 N ILE A 15 -3.237 0.515 -8.552 1.00 0.36 N ATOM 186 CA ILE A 15 -3.582 -0.715 -9.317 1.00 0.38 C ATOM 187 C ILE A 15 -3.184 -1.949 -8.493 1.00 0.36 C ATOM 188 O ILE A 15 -3.527 -2.053 -7.331 1.00 0.54 O ATOM 189 CB ILE A 15 -2.855 -0.696 -10.668 1.00 0.40 C ATOM 190 CG1 ILE A 15 -2.790 0.744 -11.186 1.00 0.51 C ATOM 191 CG2 ILE A 15 -3.619 -1.563 -11.673 1.00 0.49 C ATOM 192 CD1 ILE A 15 -2.774 0.738 -12.717 1.00 1.09 C ATOM 0 H ILE A 15 -3.996 1.190 -8.455 1.00 0.36 H new ATOM 0 HA ILE A 15 -4.655 -0.754 -9.506 1.00 0.38 H new ATOM 0 HB ILE A 15 -1.846 -1.088 -10.544 1.00 0.40 H new ATOM 0 HG12 ILE A 15 -3.647 1.311 -10.823 1.00 0.51 H new ATOM 0 HG13 ILE A 15 -1.897 1.239 -10.805 1.00 0.51 H new ATOM 0 HG21 ILE A 15 -3.102 -1.549 -12.632 1.00 0.49 H new ATOM 0 HG22 ILE A 15 -3.671 -2.587 -11.304 1.00 0.49 H new ATOM 0 HG23 ILE A 15 -4.628 -1.171 -11.799 1.00 0.49 H new ATOM 0 HD11 ILE A 15 -2.728 1.763 -13.084 1.00 1.09 H new ATOM 0 HD12 ILE A 15 -1.902 0.187 -13.070 1.00 1.09 H new ATOM 0 HD13 ILE A 15 -3.680 0.260 -13.088 1.00 1.09 H new ATOM 204 N ARG A 16 -2.469 -2.885 -9.061 1.00 0.38 N ATOM 205 CA ARG A 16 -2.074 -4.085 -8.276 1.00 0.38 C ATOM 206 C ARG A 16 -0.572 -4.042 -8.002 1.00 0.34 C ATOM 207 O ARG A 16 0.198 -3.513 -8.779 1.00 0.50 O ATOM 208 CB ARG A 16 -2.417 -5.355 -9.059 1.00 0.50 C ATOM 209 CG ARG A 16 -1.815 -5.279 -10.465 1.00 0.58 C ATOM 210 CD ARG A 16 -1.030 -6.560 -10.753 1.00 0.70 C ATOM 211 NE ARG A 16 0.152 -6.634 -9.848 1.00 0.68 N ATOM 212 CZ ARG A 16 1.344 -6.377 -10.315 1.00 0.77 C ATOM 213 NH1 ARG A 16 1.802 -5.150 -10.303 1.00 0.77 N ATOM 214 NH2 ARG A 16 2.076 -7.349 -10.802 1.00 1.00 N ATOM 0 H ARG A 16 -2.145 -2.868 -10.028 1.00 0.38 H new ATOM 0 HA ARG A 16 -2.617 -4.091 -7.331 1.00 0.38 H new ATOM 0 HB2 ARG A 16 -2.032 -6.230 -8.536 1.00 0.50 H new ATOM 0 HB3 ARG A 16 -3.499 -5.472 -9.123 1.00 0.50 H new ATOM 0 HG2 ARG A 16 -2.606 -5.150 -11.204 1.00 0.58 H new ATOM 0 HG3 ARG A 16 -1.159 -4.412 -10.545 1.00 0.58 H new ATOM 0 HD2 ARG A 16 -1.669 -7.431 -10.606 1.00 0.70 H new ATOM 0 HD3 ARG A 16 -0.706 -6.574 -11.794 1.00 0.70 H new ATOM 0 HE ARG A 16 0.030 -6.885 -8.867 1.00 0.68 H new ATOM 0 HH11 ARG A 16 1.227 -4.395 -9.929 1.00 0.77 H new ATOM 0 HH12 ARG A 16 2.733 -4.950 -10.668 1.00 0.77 H new ATOM 0 HH21 ARG A 16 1.714 -8.303 -10.815 1.00 1.00 H new ATOM 0 HH22 ARG A 16 3.008 -7.152 -11.168 1.00 1.00 H new ATOM 228 N CYS A 17 -0.150 -4.597 -6.903 1.00 0.31 N ATOM 229 CA CYS A 17 1.300 -4.591 -6.576 1.00 0.34 C ATOM 230 C CYS A 17 1.891 -5.962 -6.902 1.00 0.36 C ATOM 231 O CYS A 17 1.167 -6.926 -7.054 1.00 0.40 O ATOM 232 CB CYS A 17 1.479 -4.301 -5.085 1.00 0.38 C ATOM 233 SG CYS A 17 0.220 -3.116 -4.548 1.00 0.40 S ATOM 0 H CYS A 17 -0.748 -5.056 -6.216 1.00 0.31 H new ATOM 0 HA CYS A 17 1.809 -3.824 -7.160 1.00 0.34 H new ATOM 0 HB2 CYS A 17 1.394 -5.224 -4.511 1.00 0.38 H new ATOM 0 HB3 CYS A 17 2.475 -3.900 -4.898 1.00 0.38 H new ATOM 238 N PRO A 18 3.192 -6.008 -7.000 1.00 0.42 N ATOM 239 CA PRO A 18 3.919 -7.251 -7.304 1.00 0.49 C ATOM 240 C PRO A 18 4.016 -8.120 -6.050 1.00 0.40 C ATOM 241 O PRO A 18 3.739 -7.671 -4.956 1.00 0.40 O ATOM 242 CB PRO A 18 5.303 -6.760 -7.737 1.00 0.64 C ATOM 243 CG PRO A 18 5.476 -5.347 -7.131 1.00 0.65 C ATOM 244 CD PRO A 18 4.060 -4.827 -6.817 1.00 0.51 C ATOM 0 HA PRO A 18 3.434 -7.862 -8.066 1.00 0.49 H new ATOM 0 HB2 PRO A 18 6.083 -7.433 -7.381 1.00 0.64 H new ATOM 0 HB3 PRO A 18 5.381 -6.729 -8.824 1.00 0.64 H new ATOM 0 HG2 PRO A 18 6.084 -5.385 -6.227 1.00 0.65 H new ATOM 0 HG3 PRO A 18 5.986 -4.685 -7.831 1.00 0.65 H new ATOM 0 HD2 PRO A 18 3.995 -4.438 -5.801 1.00 0.51 H new ATOM 0 HD3 PRO A 18 3.776 -4.016 -7.487 1.00 0.51 H new ATOM 252 N VAL A 19 4.406 -9.356 -6.201 1.00 0.41 N ATOM 253 CA VAL A 19 4.520 -10.254 -5.018 1.00 0.38 C ATOM 254 C VAL A 19 5.585 -9.703 -4.065 1.00 0.38 C ATOM 255 O VAL A 19 6.506 -9.034 -4.489 1.00 0.44 O ATOM 256 CB VAL A 19 4.921 -11.659 -5.476 1.00 0.48 C ATOM 257 CG1 VAL A 19 3.808 -12.247 -6.345 1.00 0.62 C ATOM 258 CG2 VAL A 19 6.217 -11.585 -6.289 1.00 0.60 C ATOM 0 H VAL A 19 4.651 -9.783 -7.094 1.00 0.41 H new ATOM 0 HA VAL A 19 3.560 -10.303 -4.504 1.00 0.38 H new ATOM 0 HB VAL A 19 5.077 -12.293 -4.604 1.00 0.48 H new ATOM 0 HG11 VAL A 19 4.092 -13.247 -6.672 1.00 0.62 H new ATOM 0 HG12 VAL A 19 2.886 -12.302 -5.767 1.00 0.62 H new ATOM 0 HG13 VAL A 19 3.652 -11.611 -7.216 1.00 0.62 H new ATOM 0 HG21 VAL A 19 6.500 -12.586 -6.614 1.00 0.60 H new ATOM 0 HG22 VAL A 19 6.063 -10.950 -7.162 1.00 0.60 H new ATOM 0 HG23 VAL A 19 7.011 -11.166 -5.671 1.00 0.60 H new ATOM 268 N PRO A 20 5.424 -10.003 -2.803 1.00 0.39 N ATOM 269 CA PRO A 20 4.300 -10.816 -2.299 1.00 0.39 C ATOM 270 C PRO A 20 3.012 -9.987 -2.210 1.00 0.37 C ATOM 271 O PRO A 20 1.957 -10.513 -1.916 1.00 0.43 O ATOM 272 CB PRO A 20 4.767 -11.248 -0.906 1.00 0.49 C ATOM 273 CG PRO A 20 5.843 -10.224 -0.468 1.00 0.53 C ATOM 274 CD PRO A 20 6.360 -9.553 -1.756 1.00 0.48 C ATOM 0 HA PRO A 20 4.064 -11.658 -2.950 1.00 0.39 H new ATOM 0 HB2 PRO A 20 3.934 -11.260 -0.204 1.00 0.49 H new ATOM 0 HB3 PRO A 20 5.178 -12.257 -0.930 1.00 0.49 H new ATOM 0 HG2 PRO A 20 5.420 -9.484 0.212 1.00 0.53 H new ATOM 0 HG3 PRO A 20 6.655 -10.719 0.064 1.00 0.53 H new ATOM 0 HD2 PRO A 20 6.363 -8.467 -1.665 1.00 0.48 H new ATOM 0 HD3 PRO A 20 7.383 -9.857 -1.980 1.00 0.48 H new ATOM 282 N MET A 21 3.085 -8.706 -2.462 1.00 0.34 N ATOM 283 CA MET A 21 1.864 -7.856 -2.397 1.00 0.36 C ATOM 284 C MET A 21 1.277 -7.908 -0.986 1.00 0.33 C ATOM 285 O MET A 21 0.138 -8.277 -0.789 1.00 0.36 O ATOM 286 CB MET A 21 0.828 -8.368 -3.403 1.00 0.43 C ATOM 287 CG MET A 21 -0.207 -7.276 -3.675 1.00 0.50 C ATOM 288 SD MET A 21 -1.871 -7.992 -3.624 1.00 0.81 S ATOM 289 CE MET A 21 -1.705 -9.062 -5.075 1.00 0.98 C ATOM 0 H MET A 21 3.942 -8.212 -2.711 1.00 0.34 H new ATOM 0 HA MET A 21 2.127 -6.827 -2.641 1.00 0.36 H new ATOM 0 HB2 MET A 21 1.320 -8.656 -4.332 1.00 0.43 H new ATOM 0 HB3 MET A 21 0.337 -9.259 -3.013 1.00 0.43 H new ATOM 0 HG2 MET A 21 -0.118 -6.483 -2.932 1.00 0.50 H new ATOM 0 HG3 MET A 21 -0.025 -6.822 -4.649 1.00 0.50 H new ATOM 0 HE1 MET A 21 -2.690 -9.415 -5.381 1.00 0.98 H new ATOM 0 HE2 MET A 21 -1.251 -8.500 -5.891 1.00 0.98 H new ATOM 0 HE3 MET A 21 -1.074 -9.916 -4.827 1.00 0.98 H new ATOM 299 N ARG A 22 2.042 -7.528 -0.003 1.00 0.30 N ATOM 300 CA ARG A 22 1.518 -7.554 1.388 1.00 0.30 C ATOM 301 C ARG A 22 0.869 -6.207 1.697 1.00 0.29 C ATOM 302 O ARG A 22 1.525 -5.268 2.100 1.00 0.35 O ATOM 303 CB ARG A 22 2.669 -7.801 2.363 1.00 0.34 C ATOM 304 CG ARG A 22 2.163 -8.622 3.549 1.00 0.52 C ATOM 305 CD ARG A 22 3.356 -9.208 4.305 1.00 0.56 C ATOM 306 NE ARG A 22 4.321 -8.123 4.629 1.00 0.59 N ATOM 307 CZ ARG A 22 4.420 -7.685 5.855 1.00 0.77 C ATOM 308 NH1 ARG A 22 3.419 -7.037 6.399 1.00 1.08 N ATOM 309 NH2 ARG A 22 5.518 -7.897 6.538 1.00 0.93 N ATOM 0 H ARG A 22 3.003 -7.202 -0.102 1.00 0.30 H new ATOM 0 HA ARG A 22 0.783 -8.352 1.491 1.00 0.30 H new ATOM 0 HB2 ARG A 22 3.479 -8.329 1.860 1.00 0.34 H new ATOM 0 HB3 ARG A 22 3.075 -6.851 2.711 1.00 0.34 H new ATOM 0 HG2 ARG A 22 1.570 -7.994 4.214 1.00 0.52 H new ATOM 0 HG3 ARG A 22 1.511 -9.422 3.200 1.00 0.52 H new ATOM 0 HD2 ARG A 22 3.017 -9.693 5.221 1.00 0.56 H new ATOM 0 HD3 ARG A 22 3.843 -9.973 3.700 1.00 0.56 H new ATOM 0 HE ARG A 22 4.904 -7.722 3.895 1.00 0.59 H new ATOM 0 HH11 ARG A 22 2.565 -6.876 5.865 1.00 1.08 H new ATOM 0 HH12 ARG A 22 3.494 -6.694 7.357 1.00 1.08 H new ATOM 0 HH21 ARG A 22 6.294 -8.404 6.112 1.00 0.93 H new ATOM 0 HH22 ARG A 22 5.597 -7.555 7.496 1.00 0.93 H new ATOM 323 N GLN A 23 -0.413 -6.103 1.501 1.00 0.31 N ATOM 324 CA GLN A 23 -1.104 -4.813 1.773 1.00 0.31 C ATOM 325 C GLN A 23 -1.107 -4.531 3.276 1.00 0.31 C ATOM 326 O GLN A 23 -1.752 -5.216 4.043 1.00 0.43 O ATOM 327 CB GLN A 23 -2.542 -4.891 1.268 1.00 0.39 C ATOM 328 CG GLN A 23 -2.787 -3.762 0.265 1.00 0.60 C ATOM 329 CD GLN A 23 -4.270 -3.714 -0.095 1.00 0.98 C ATOM 330 OE1 GLN A 23 -4.635 -3.920 -1.237 1.00 1.41 O ATOM 331 NE2 GLN A 23 -5.144 -3.448 0.838 1.00 1.72 N ATOM 0 H GLN A 23 -1.014 -6.855 1.164 1.00 0.31 H new ATOM 0 HA GLN A 23 -0.578 -4.009 1.259 1.00 0.31 H new ATOM 0 HB2 GLN A 23 -2.722 -5.857 0.797 1.00 0.39 H new ATOM 0 HB3 GLN A 23 -3.238 -4.809 2.103 1.00 0.39 H new ATOM 0 HG2 GLN A 23 -2.474 -2.809 0.691 1.00 0.60 H new ATOM 0 HG3 GLN A 23 -2.189 -3.922 -0.632 1.00 0.60 H new ATOM 0 HE21 GLN A 23 -4.833 -3.276 1.794 1.00 1.72 H new ATOM 0 HE22 GLN A 23 -6.138 -3.412 0.611 1.00 1.72 H new ATOM 340 N ILE A 24 -0.400 -3.519 3.699 1.00 0.28 N ATOM 341 CA ILE A 24 -0.370 -3.182 5.150 1.00 0.34 C ATOM 342 C ILE A 24 -1.249 -1.950 5.408 1.00 0.40 C ATOM 343 O ILE A 24 -1.392 -1.506 6.529 1.00 0.60 O ATOM 344 CB ILE A 24 1.068 -2.877 5.583 1.00 0.35 C ATOM 345 CG1 ILE A 24 1.483 -1.507 5.040 1.00 0.49 C ATOM 346 CG2 ILE A 24 2.012 -3.951 5.036 1.00 0.39 C ATOM 347 CD1 ILE A 24 3.002 -1.355 5.133 1.00 0.44 C ATOM 0 H ILE A 24 0.159 -2.910 3.101 1.00 0.28 H new ATOM 0 HA ILE A 24 -0.748 -4.029 5.722 1.00 0.34 H new ATOM 0 HB ILE A 24 1.123 -2.871 6.672 1.00 0.35 H new ATOM 0 HG12 ILE A 24 1.160 -1.402 4.004 1.00 0.49 H new ATOM 0 HG13 ILE A 24 0.993 -0.716 5.608 1.00 0.49 H new ATOM 0 HG21 ILE A 24 3.033 -3.730 5.346 1.00 0.39 H new ATOM 0 HG22 ILE A 24 1.718 -4.926 5.424 1.00 0.39 H new ATOM 0 HG23 ILE A 24 1.958 -3.963 3.947 1.00 0.39 H new ATOM 0 HD11 ILE A 24 3.294 -0.379 4.746 1.00 0.44 H new ATOM 0 HD12 ILE A 24 3.313 -1.440 6.174 1.00 0.44 H new ATOM 0 HD13 ILE A 24 3.483 -2.137 4.545 1.00 0.44 H new ATOM 359 N GLY A 25 -1.837 -1.390 4.384 1.00 0.34 N ATOM 360 CA GLY A 25 -2.698 -0.193 4.586 1.00 0.39 C ATOM 361 C GLY A 25 -3.196 0.295 3.229 1.00 0.33 C ATOM 362 O GLY A 25 -3.060 -0.385 2.230 1.00 0.34 O ATOM 0 H GLY A 25 -1.757 -1.711 3.419 1.00 0.34 H new ATOM 0 HA2 GLY A 25 -3.542 -0.441 5.230 1.00 0.39 H new ATOM 0 HA3 GLY A 25 -2.136 0.595 5.086 1.00 0.39 H new ATOM 366 N THR A 26 -3.771 1.463 3.179 1.00 0.35 N ATOM 367 CA THR A 26 -4.278 1.982 1.883 1.00 0.34 C ATOM 368 C THR A 26 -3.608 3.322 1.575 1.00 0.39 C ATOM 369 O THR A 26 -2.956 3.906 2.417 1.00 0.56 O ATOM 370 CB THR A 26 -5.792 2.164 1.980 1.00 0.42 C ATOM 371 OG1 THR A 26 -6.109 2.801 3.210 1.00 0.52 O ATOM 372 CG2 THR A 26 -6.471 0.794 1.926 1.00 0.47 C ATOM 0 H THR A 26 -3.911 2.079 3.980 1.00 0.35 H new ATOM 0 HA THR A 26 -4.048 1.279 1.083 1.00 0.34 H new ATOM 0 HB THR A 26 -6.143 2.777 1.150 1.00 0.42 H new ATOM 0 HG1 THR A 26 -7.079 2.921 3.276 1.00 0.52 H new ATOM 0 HG21 THR A 26 -7.551 0.920 1.995 1.00 0.47 H new ATOM 0 HG22 THR A 26 -6.223 0.302 0.986 1.00 0.47 H new ATOM 0 HG23 THR A 26 -6.123 0.183 2.759 1.00 0.47 H new ATOM 380 N CYS A 27 -3.760 3.812 0.377 1.00 0.33 N ATOM 381 CA CYS A 27 -3.128 5.109 0.020 1.00 0.41 C ATOM 382 C CYS A 27 -4.108 5.948 -0.802 1.00 0.43 C ATOM 383 O CYS A 27 -4.624 5.506 -1.813 1.00 0.40 O ATOM 384 CB CYS A 27 -1.868 4.852 -0.806 1.00 0.45 C ATOM 385 SG CYS A 27 -0.581 4.145 0.250 1.00 0.46 S ATOM 0 H CYS A 27 -4.295 3.369 -0.370 1.00 0.33 H new ATOM 0 HA CYS A 27 -2.865 5.645 0.932 1.00 0.41 H new ATOM 0 HB2 CYS A 27 -2.092 4.172 -1.627 1.00 0.45 H new ATOM 0 HB3 CYS A 27 -1.517 5.783 -1.250 1.00 0.45 H new ATOM 390 N PHE A 28 -4.356 7.159 -0.378 1.00 0.54 N ATOM 391 CA PHE A 28 -5.292 8.049 -1.125 1.00 0.62 C ATOM 392 C PHE A 28 -6.649 7.367 -1.284 1.00 0.59 C ATOM 393 O PHE A 28 -7.305 7.503 -2.296 1.00 0.65 O ATOM 394 CB PHE A 28 -4.714 8.356 -2.508 1.00 0.63 C ATOM 395 CG PHE A 28 -3.272 8.778 -2.364 1.00 0.65 C ATOM 396 CD1 PHE A 28 -2.958 10.002 -1.759 1.00 0.84 C ATOM 397 CD2 PHE A 28 -2.249 7.947 -2.835 1.00 0.66 C ATOM 398 CE1 PHE A 28 -1.622 10.393 -1.626 1.00 0.93 C ATOM 399 CE2 PHE A 28 -0.912 8.339 -2.701 1.00 0.74 C ATOM 400 CZ PHE A 28 -0.598 9.561 -2.096 1.00 0.84 C ATOM 0 H PHE A 28 -3.947 7.572 0.460 1.00 0.54 H new ATOM 0 HA PHE A 28 -5.420 8.976 -0.567 1.00 0.62 H new ATOM 0 HB2 PHE A 28 -4.785 7.476 -3.148 1.00 0.63 H new ATOM 0 HB3 PHE A 28 -5.290 9.147 -2.988 1.00 0.63 H new ATOM 0 HD1 PHE A 28 -3.747 10.643 -1.396 1.00 0.84 H new ATOM 0 HD2 PHE A 28 -2.491 7.004 -3.302 1.00 0.66 H new ATOM 0 HE1 PHE A 28 -1.380 11.337 -1.161 1.00 0.93 H new ATOM 0 HE2 PHE A 28 -0.122 7.698 -3.065 1.00 0.74 H new ATOM 0 HZ PHE A 28 0.434 9.863 -1.991 1.00 0.84 H new ATOM 410 N GLY A 29 -7.084 6.640 -0.294 1.00 0.58 N ATOM 411 CA GLY A 29 -8.404 5.963 -0.401 1.00 0.60 C ATOM 412 C GLY A 29 -8.207 4.523 -0.874 1.00 0.51 C ATOM 413 O GLY A 29 -7.323 3.825 -0.420 1.00 0.47 O ATOM 0 H GLY A 29 -6.584 6.486 0.582 1.00 0.58 H new ATOM 0 HA2 GLY A 29 -8.908 5.973 0.565 1.00 0.60 H new ATOM 0 HA3 GLY A 29 -9.044 6.501 -1.100 1.00 0.60 H new ATOM 417 N ARG A 30 -9.036 4.072 -1.777 1.00 0.53 N ATOM 418 CA ARG A 30 -8.914 2.671 -2.271 1.00 0.51 C ATOM 419 C ARG A 30 -8.178 2.547 -3.632 1.00 0.47 C ATOM 420 O ARG A 30 -7.985 1.434 -4.081 1.00 0.51 O ATOM 421 CB ARG A 30 -10.317 2.075 -2.415 1.00 0.65 C ATOM 422 CG ARG A 30 -11.178 2.982 -3.298 1.00 0.73 C ATOM 423 CD ARG A 30 -11.858 2.142 -4.381 1.00 0.83 C ATOM 424 NE ARG A 30 -10.840 1.684 -5.366 1.00 0.92 N ATOM 425 CZ ARG A 30 -10.767 0.419 -5.682 1.00 1.07 C ATOM 426 NH1 ARG A 30 -11.695 -0.117 -6.437 1.00 1.37 N ATOM 427 NH2 ARG A 30 -9.773 -0.311 -5.237 1.00 1.11 N ATOM 0 H ARG A 30 -9.793 4.614 -2.194 1.00 0.53 H new ATOM 0 HA ARG A 30 -8.314 2.132 -1.538 1.00 0.51 H new ATOM 0 HB2 ARG A 30 -10.256 1.078 -2.852 1.00 0.65 H new ATOM 0 HB3 ARG A 30 -10.778 1.964 -1.433 1.00 0.65 H new ATOM 0 HG2 ARG A 30 -11.928 3.491 -2.693 1.00 0.73 H new ATOM 0 HG3 ARG A 30 -10.560 3.754 -3.756 1.00 0.73 H new ATOM 0 HD2 ARG A 30 -12.356 1.283 -3.931 1.00 0.83 H new ATOM 0 HD3 ARG A 30 -12.627 2.730 -4.883 1.00 0.83 H new ATOM 0 HE ARG A 30 -10.202 2.356 -5.792 1.00 0.92 H new ATOM 0 HH11 ARG A 30 -12.470 0.454 -6.775 1.00 1.37 H new ATOM 0 HH12 ARG A 30 -11.642 -1.105 -6.686 1.00 1.37 H new ATOM 0 HH21 ARG A 30 -9.057 0.109 -4.644 1.00 1.11 H new ATOM 0 HH22 ARG A 30 -9.716 -1.299 -5.484 1.00 1.11 H new ATOM 441 N PRO A 31 -7.778 3.633 -4.277 1.00 0.44 N ATOM 442 CA PRO A 31 -7.080 3.524 -5.571 1.00 0.43 C ATOM 443 C PRO A 31 -5.640 3.055 -5.352 1.00 0.35 C ATOM 444 O PRO A 31 -5.163 2.152 -6.013 1.00 0.40 O ATOM 445 CB PRO A 31 -7.126 4.942 -6.143 1.00 0.49 C ATOM 446 CG PRO A 31 -7.343 5.886 -4.942 1.00 0.50 C ATOM 447 CD PRO A 31 -7.956 5.029 -3.819 1.00 0.48 C ATOM 0 HA PRO A 31 -7.536 2.800 -6.246 1.00 0.43 H new ATOM 0 HB2 PRO A 31 -6.199 5.182 -6.663 1.00 0.49 H new ATOM 0 HB3 PRO A 31 -7.934 5.043 -6.868 1.00 0.49 H new ATOM 0 HG2 PRO A 31 -6.400 6.329 -4.621 1.00 0.50 H new ATOM 0 HG3 PRO A 31 -8.007 6.708 -5.209 1.00 0.50 H new ATOM 0 HD2 PRO A 31 -7.452 5.202 -2.868 1.00 0.48 H new ATOM 0 HD3 PRO A 31 -9.009 5.266 -3.669 1.00 0.48 H new ATOM 455 N VAL A 32 -4.948 3.646 -4.421 1.00 0.28 N ATOM 456 CA VAL A 32 -3.554 3.217 -4.158 1.00 0.23 C ATOM 457 C VAL A 32 -3.536 2.459 -2.834 1.00 0.20 C ATOM 458 O VAL A 32 -4.352 2.702 -1.970 1.00 0.27 O ATOM 459 CB VAL A 32 -2.650 4.450 -4.082 1.00 0.28 C ATOM 460 CG1 VAL A 32 -1.188 4.019 -4.172 1.00 0.31 C ATOM 461 CG2 VAL A 32 -2.971 5.389 -5.249 1.00 0.37 C ATOM 0 H VAL A 32 -5.289 4.406 -3.833 1.00 0.28 H new ATOM 0 HA VAL A 32 -3.189 2.571 -4.957 1.00 0.23 H new ATOM 0 HB VAL A 32 -2.821 4.966 -3.137 1.00 0.28 H new ATOM 0 HG11 VAL A 32 -0.546 4.898 -4.118 1.00 0.31 H new ATOM 0 HG12 VAL A 32 -0.955 3.348 -3.345 1.00 0.31 H new ATOM 0 HG13 VAL A 32 -1.018 3.503 -5.117 1.00 0.31 H new ATOM 0 HG21 VAL A 32 -2.328 6.268 -5.196 1.00 0.37 H new ATOM 0 HG22 VAL A 32 -2.799 4.870 -6.192 1.00 0.37 H new ATOM 0 HG23 VAL A 32 -4.014 5.699 -5.190 1.00 0.37 H new ATOM 471 N LYS A 33 -2.638 1.532 -2.663 1.00 0.18 N ATOM 472 CA LYS A 33 -2.613 0.766 -1.387 1.00 0.19 C ATOM 473 C LYS A 33 -1.181 0.662 -0.873 1.00 0.18 C ATOM 474 O LYS A 33 -0.232 0.864 -1.602 1.00 0.20 O ATOM 475 CB LYS A 33 -3.166 -0.640 -1.623 1.00 0.24 C ATOM 476 CG LYS A 33 -4.613 -0.548 -2.115 1.00 0.31 C ATOM 477 CD LYS A 33 -4.843 -1.571 -3.229 1.00 0.41 C ATOM 478 CE LYS A 33 -4.981 -0.844 -4.570 1.00 0.66 C ATOM 479 NZ LYS A 33 -3.630 -0.522 -5.109 1.00 0.72 N ATOM 0 H LYS A 33 -1.925 1.272 -3.345 1.00 0.18 H new ATOM 0 HA LYS A 33 -3.226 1.283 -0.649 1.00 0.19 H new ATOM 0 HB2 LYS A 33 -2.554 -1.164 -2.358 1.00 0.24 H new ATOM 0 HB3 LYS A 33 -3.121 -1.219 -0.700 1.00 0.24 H new ATOM 0 HG2 LYS A 33 -5.301 -0.733 -1.290 1.00 0.31 H new ATOM 0 HG3 LYS A 33 -4.819 0.457 -2.482 1.00 0.31 H new ATOM 0 HD2 LYS A 33 -4.011 -2.274 -3.269 1.00 0.41 H new ATOM 0 HD3 LYS A 33 -5.742 -2.152 -3.024 1.00 0.41 H new ATOM 0 HE2 LYS A 33 -5.526 -1.468 -5.278 1.00 0.66 H new ATOM 0 HE3 LYS A 33 -5.559 0.071 -4.441 1.00 0.66 H new ATOM 0 HZ1 LYS A 33 -3.549 0.505 -5.253 1.00 0.72 H new ATOM 0 HZ2 LYS A 33 -2.903 -0.835 -4.434 1.00 0.72 H new ATOM 0 HZ3 LYS A 33 -3.493 -1.011 -6.017 1.00 0.72 H new ATOM 493 N CYS A 34 -1.024 0.337 0.378 1.00 0.21 N ATOM 494 CA CYS A 34 0.341 0.205 0.951 1.00 0.25 C ATOM 495 C CYS A 34 0.810 -1.237 0.786 1.00 0.25 C ATOM 496 O CYS A 34 0.602 -2.065 1.647 1.00 0.30 O ATOM 497 CB CYS A 34 0.301 0.549 2.438 1.00 0.31 C ATOM 498 SG CYS A 34 0.160 2.338 2.645 1.00 0.35 S ATOM 0 H CYS A 34 -1.787 0.156 1.031 1.00 0.21 H new ATOM 0 HA CYS A 34 1.024 0.881 0.436 1.00 0.25 H new ATOM 0 HB2 CYS A 34 -0.543 0.050 2.914 1.00 0.31 H new ATOM 0 HB3 CYS A 34 1.204 0.186 2.930 1.00 0.31 H new ATOM 503 N CYS A 35 1.433 -1.550 -0.310 1.00 0.25 N ATOM 504 CA CYS A 35 1.901 -2.945 -0.517 1.00 0.27 C ATOM 505 C CYS A 35 3.332 -3.085 -0.003 1.00 0.27 C ATOM 506 O CYS A 35 4.175 -2.241 -0.242 1.00 0.37 O ATOM 507 CB CYS A 35 1.854 -3.277 -2.008 1.00 0.32 C ATOM 508 SG CYS A 35 0.128 -3.368 -2.546 1.00 0.37 S ATOM 0 H CYS A 35 1.639 -0.903 -1.071 1.00 0.25 H new ATOM 0 HA CYS A 35 1.255 -3.633 0.029 1.00 0.27 H new ATOM 0 HB2 CYS A 35 2.385 -2.515 -2.579 1.00 0.32 H new ATOM 0 HB3 CYS A 35 2.356 -4.226 -2.197 1.00 0.32 H new ATOM 513 N ARG A 36 3.615 -4.144 0.702 1.00 0.27 N ATOM 514 CA ARG A 36 4.989 -4.342 1.231 1.00 0.28 C ATOM 515 C ARG A 36 5.687 -5.424 0.412 1.00 0.33 C ATOM 516 O ARG A 36 5.065 -6.355 -0.061 1.00 0.45 O ATOM 517 CB ARG A 36 4.922 -4.785 2.695 1.00 0.30 C ATOM 518 CG ARG A 36 5.505 -3.693 3.596 1.00 0.32 C ATOM 519 CD ARG A 36 7.010 -3.569 3.343 1.00 0.37 C ATOM 520 NE ARG A 36 7.260 -2.462 2.377 1.00 0.46 N ATOM 521 CZ ARG A 36 8.484 -2.093 2.113 1.00 0.63 C ATOM 522 NH1 ARG A 36 9.219 -1.558 3.057 1.00 1.06 N ATOM 523 NH2 ARG A 36 8.974 -2.261 0.908 1.00 1.08 N ATOM 0 H ARG A 36 2.951 -4.882 0.934 1.00 0.27 H new ATOM 0 HA ARG A 36 5.542 -3.405 1.162 1.00 0.28 H new ATOM 0 HB2 ARG A 36 3.888 -4.987 2.976 1.00 0.30 H new ATOM 0 HB3 ARG A 36 5.476 -5.714 2.829 1.00 0.30 H new ATOM 0 HG2 ARG A 36 5.013 -2.741 3.396 1.00 0.32 H new ATOM 0 HG3 ARG A 36 5.320 -3.934 4.643 1.00 0.32 H new ATOM 0 HD2 ARG A 36 7.533 -3.374 4.280 1.00 0.37 H new ATOM 0 HD3 ARG A 36 7.402 -4.506 2.948 1.00 0.37 H new ATOM 0 HE ARG A 36 6.476 -1.993 1.923 1.00 0.46 H new ATOM 0 HH11 ARG A 36 8.834 -1.432 3.993 1.00 1.06 H new ATOM 0 HH12 ARG A 36 10.176 -1.268 2.856 1.00 1.06 H new ATOM 0 HH21 ARG A 36 8.399 -2.680 0.177 1.00 1.08 H new ATOM 0 HH22 ARG A 36 9.930 -1.973 0.702 1.00 1.08 H new ATOM 537 N SER A 37 6.974 -5.314 0.248 1.00 0.38 N ATOM 538 CA SER A 37 7.717 -6.341 -0.528 1.00 0.47 C ATOM 539 C SER A 37 8.103 -7.495 0.402 1.00 0.48 C ATOM 540 O SER A 37 8.516 -8.548 -0.038 1.00 0.62 O ATOM 541 CB SER A 37 8.976 -5.709 -1.115 1.00 0.56 C ATOM 542 OG SER A 37 8.853 -4.292 -1.067 1.00 0.58 O ATOM 0 H SER A 37 7.545 -4.554 0.619 1.00 0.38 H new ATOM 0 HA SER A 37 7.091 -6.722 -1.335 1.00 0.47 H new ATOM 0 HB2 SER A 37 9.854 -6.029 -0.554 1.00 0.56 H new ATOM 0 HB3 SER A 37 9.118 -6.039 -2.144 1.00 0.56 H new ATOM 0 HG SER A 37 9.660 -3.881 -1.441 1.00 0.58 H new ATOM 548 N TRP A 38 7.970 -7.303 1.688 1.00 0.47 N ATOM 549 CA TRP A 38 8.321 -8.379 2.648 1.00 0.56 C ATOM 550 C TRP A 38 7.553 -8.138 3.943 1.00 0.65 C ATOM 551 O TRP A 38 6.937 -7.091 4.048 1.00 0.65 O ATOM 552 CB TRP A 38 9.826 -8.354 2.926 1.00 0.62 C ATOM 553 CG TRP A 38 10.300 -6.938 3.033 1.00 0.64 C ATOM 554 CD1 TRP A 38 10.988 -6.278 2.074 1.00 0.74 C ATOM 555 CD2 TRP A 38 10.139 -6.002 4.138 1.00 0.73 C ATOM 556 NE1 TRP A 38 11.259 -4.997 2.519 1.00 0.87 N ATOM 557 CE2 TRP A 38 10.756 -4.779 3.786 1.00 0.87 C ATOM 558 CE3 TRP A 38 9.523 -6.095 5.398 1.00 0.83 C ATOM 559 CZ2 TRP A 38 10.762 -3.686 4.653 1.00 1.05 C ATOM 560 CZ3 TRP A 38 9.527 -4.998 6.273 1.00 1.01 C ATOM 561 CH2 TRP A 38 10.145 -3.795 5.901 1.00 1.11 C ATOM 562 OXT TRP A 38 7.589 -8.999 4.804 1.00 0.80 O ATOM 0 H TRP A 38 7.631 -6.440 2.113 1.00 0.47 H new ATOM 0 HA TRP A 38 8.058 -9.352 2.233 1.00 0.56 H new ATOM 0 HB2 TRP A 38 10.043 -8.890 3.850 1.00 0.62 H new ATOM 0 HB3 TRP A 38 10.361 -8.867 2.127 1.00 0.62 H new ATOM 0 HD1 TRP A 38 11.278 -6.685 1.117 1.00 0.74 H new ATOM 0 HE1 TRP A 38 11.768 -4.299 1.977 1.00 0.87 H new ATOM 0 HE3 TRP A 38 9.044 -7.016 5.694 1.00 0.83 H new ATOM 0 HZ2 TRP A 38 11.240 -2.763 4.361 1.00 1.05 H new ATOM 0 HZ3 TRP A 38 9.051 -5.080 7.239 1.00 1.01 H new ATOM 0 HH2 TRP A 38 10.144 -2.954 6.579 1.00 1.11 H new