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= -0.24 X(o=-0.24,f=-0.24) USER MOD Single : A 21 MET CE :methyl 174:sc= 0 (180deg=-0.0229) USER MOD Single : A 23 GLN : amide:sc= -0.0989 X(o=-0.099,f=-0.02) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -151:sc= 0.695 (180deg=-0.962) USER MOD Single : A 37 SER OG : rot 86:sc= 0.434 USER MOD ----------------------------------------------------------------- ATOM 57 N CYS A 5 3.217 5.206 3.259 1.00 0.44 N ATOM 58 CA CYS A 5 2.661 4.160 4.164 1.00 0.30 C ATOM 59 C CYS A 5 3.501 4.078 5.438 1.00 0.34 C ATOM 60 O CYS A 5 3.905 3.010 5.853 1.00 0.37 O ATOM 61 CB CYS A 5 2.691 2.806 3.453 1.00 0.40 C ATOM 62 SG CYS A 5 1.665 2.891 1.968 1.00 0.35 S ATOM 0 HA CYS A 5 1.634 4.418 4.424 1.00 0.30 H new ATOM 0 HB2 CYS A 5 3.715 2.544 3.187 1.00 0.40 H new ATOM 0 HB3 CYS A 5 2.324 2.024 4.118 1.00 0.40 H new ATOM 67 N GLY A 6 3.767 5.194 6.062 1.00 0.40 N ATOM 68 CA GLY A 6 4.583 5.180 7.310 1.00 0.47 C ATOM 69 C GLY A 6 3.930 4.267 8.353 1.00 0.43 C ATOM 70 O GLY A 6 4.593 3.740 9.222 1.00 0.46 O ATOM 0 H GLY A 6 3.454 6.117 5.760 1.00 0.40 H new ATOM 0 HA2 GLY A 6 5.592 4.831 7.091 1.00 0.47 H new ATOM 0 HA3 GLY A 6 4.674 6.191 7.706 1.00 0.47 H new ATOM 74 N ARG A 7 2.636 4.080 8.277 1.00 0.42 N ATOM 75 CA ARG A 7 1.945 3.203 9.267 1.00 0.42 C ATOM 76 C ARG A 7 2.634 1.834 9.333 1.00 0.39 C ATOM 77 O ARG A 7 2.709 1.224 10.379 1.00 0.47 O ATOM 78 CB ARG A 7 0.478 3.017 8.860 1.00 0.45 C ATOM 79 CG ARG A 7 0.387 2.661 7.373 1.00 0.46 C ATOM 80 CD ARG A 7 -1.044 2.227 7.037 1.00 0.47 C ATOM 81 NE ARG A 7 -1.949 3.411 7.070 1.00 0.57 N ATOM 82 CZ ARG A 7 -2.703 3.682 6.036 1.00 0.61 C ATOM 83 NH1 ARG A 7 -2.160 4.153 4.939 1.00 0.71 N ATOM 84 NH2 ARG A 7 -3.997 3.476 6.096 1.00 0.76 N ATOM 0 H ARG A 7 2.029 4.498 7.571 1.00 0.42 H new ATOM 0 HA ARG A 7 1.994 3.675 10.248 1.00 0.42 H new ATOM 0 HB2 ARG A 7 0.023 2.228 9.459 1.00 0.45 H new ATOM 0 HB3 ARG A 7 -0.082 3.931 9.058 1.00 0.45 H new ATOM 0 HG2 ARG A 7 0.670 3.520 6.765 1.00 0.46 H new ATOM 0 HG3 ARG A 7 1.086 1.859 7.137 1.00 0.46 H new ATOM 0 HD2 ARG A 7 -1.072 1.763 6.051 1.00 0.47 H new ATOM 0 HD3 ARG A 7 -1.384 1.477 7.751 1.00 0.47 H new ATOM 0 HE ARG A 7 -1.980 4.008 7.896 1.00 0.57 H new ATOM 0 HH11 ARG A 7 -1.153 4.307 4.894 1.00 0.71 H new ATOM 0 HH12 ARG A 7 -2.745 4.365 4.131 1.00 0.71 H new ATOM 0 HH21 ARG A 7 -4.415 3.105 6.949 1.00 0.76 H new ATOM 0 HH22 ARG A 7 -4.585 3.687 5.290 1.00 0.76 H new ATOM 98 N ASN A 8 3.136 1.343 8.230 1.00 0.35 N ATOM 99 CA ASN A 8 3.816 0.015 8.254 1.00 0.35 C ATOM 100 C ASN A 8 5.103 0.061 7.427 1.00 0.33 C ATOM 101 O ASN A 8 5.651 -0.964 7.074 1.00 0.45 O ATOM 102 CB ASN A 8 2.888 -1.053 7.672 1.00 0.40 C ATOM 103 CG ASN A 8 1.874 -1.486 8.732 1.00 0.48 C ATOM 104 OD1 ASN A 8 2.159 -2.350 9.539 1.00 0.66 O ATOM 105 ND2 ASN A 8 0.695 -0.927 8.759 1.00 0.55 N ATOM 0 H ASN A 8 3.105 1.801 7.319 1.00 0.35 H new ATOM 0 HA ASN A 8 4.060 -0.230 9.288 1.00 0.35 H new ATOM 0 HB2 ASN A 8 2.369 -0.661 6.797 1.00 0.40 H new ATOM 0 HB3 ASN A 8 3.470 -1.912 7.339 1.00 0.40 H new ATOM 0 HD21 ASN A 8 0.010 -1.215 9.458 1.00 0.55 H new ATOM 0 HD22 ASN A 8 0.458 -0.203 8.081 1.00 0.55 H new ATOM 112 N GLY A 9 5.595 1.232 7.117 1.00 0.34 N ATOM 113 CA GLY A 9 6.848 1.329 6.318 1.00 0.37 C ATOM 114 C GLY A 9 6.688 0.557 5.010 1.00 0.37 C ATOM 115 O GLY A 9 7.395 -0.394 4.750 1.00 0.47 O ATOM 0 H GLY A 9 5.181 2.125 7.384 1.00 0.34 H new ATOM 0 HA2 GLY A 9 7.077 2.374 6.109 1.00 0.37 H new ATOM 0 HA3 GLY A 9 7.686 0.927 6.888 1.00 0.37 H new ATOM 119 N GLY A 10 5.765 0.958 4.182 1.00 0.37 N ATOM 120 CA GLY A 10 5.565 0.242 2.891 1.00 0.42 C ATOM 121 C GLY A 10 5.590 1.250 1.745 1.00 0.35 C ATOM 122 O GLY A 10 6.226 2.280 1.828 1.00 0.43 O ATOM 0 H GLY A 10 5.141 1.749 4.342 1.00 0.37 H new ATOM 0 HA2 GLY A 10 6.347 -0.504 2.751 1.00 0.42 H new ATOM 0 HA3 GLY A 10 4.614 -0.291 2.901 1.00 0.42 H new ATOM 126 N VAL A 11 4.900 0.966 0.674 1.00 0.35 N ATOM 127 CA VAL A 11 4.889 1.917 -0.471 1.00 0.37 C ATOM 128 C VAL A 11 3.459 2.062 -0.992 1.00 0.32 C ATOM 129 O VAL A 11 2.696 1.116 -1.013 1.00 0.34 O ATOM 130 CB VAL A 11 5.792 1.391 -1.591 1.00 0.47 C ATOM 131 CG1 VAL A 11 7.030 2.279 -1.704 1.00 0.61 C ATOM 132 CG2 VAL A 11 6.223 -0.043 -1.273 1.00 0.75 C ATOM 0 H VAL A 11 4.346 0.120 0.544 1.00 0.35 H new ATOM 0 HA VAL A 11 5.259 2.887 -0.140 1.00 0.37 H new ATOM 0 HB VAL A 11 5.245 1.404 -2.533 1.00 0.47 H new ATOM 0 HG11 VAL A 11 7.674 1.906 -2.501 1.00 0.61 H new ATOM 0 HG12 VAL A 11 6.725 3.301 -1.932 1.00 0.61 H new ATOM 0 HG13 VAL A 11 7.575 2.265 -0.760 1.00 0.61 H new ATOM 0 HG21 VAL A 11 6.865 -0.415 -2.071 1.00 0.75 H new ATOM 0 HG22 VAL A 11 6.770 -0.058 -0.330 1.00 0.75 H new ATOM 0 HG23 VAL A 11 5.341 -0.678 -1.191 1.00 0.75 H new ATOM 142 N CYS A 12 3.094 3.239 -1.415 1.00 0.34 N ATOM 143 CA CYS A 12 1.718 3.455 -1.939 1.00 0.32 C ATOM 144 C CYS A 12 1.668 3.015 -3.401 1.00 0.32 C ATOM 145 O CYS A 12 1.871 3.806 -4.301 1.00 0.42 O ATOM 146 CB CYS A 12 1.361 4.941 -1.846 1.00 0.39 C ATOM 147 SG CYS A 12 1.071 5.391 -0.118 1.00 0.38 S ATOM 0 H CYS A 12 3.693 4.065 -1.420 1.00 0.34 H new ATOM 0 HA CYS A 12 1.007 2.875 -1.351 1.00 0.32 H new ATOM 0 HB2 CYS A 12 2.169 5.546 -2.259 1.00 0.39 H new ATOM 0 HB3 CYS A 12 0.471 5.149 -2.440 1.00 0.39 H new ATOM 152 N ILE A 13 1.401 1.764 -3.649 1.00 0.30 N ATOM 153 CA ILE A 13 1.344 1.285 -5.056 1.00 0.33 C ATOM 154 C ILE A 13 -0.120 1.196 -5.499 1.00 0.35 C ATOM 155 O ILE A 13 -0.915 0.522 -4.875 1.00 0.37 O ATOM 156 CB ILE A 13 1.997 -0.093 -5.150 1.00 0.34 C ATOM 157 CG1 ILE A 13 3.252 -0.117 -4.269 1.00 0.45 C ATOM 158 CG2 ILE A 13 2.387 -0.375 -6.601 1.00 0.46 C ATOM 159 CD1 ILE A 13 4.053 -1.388 -4.544 1.00 0.42 C ATOM 0 H ILE A 13 1.220 1.054 -2.939 1.00 0.30 H new ATOM 0 HA ILE A 13 1.878 1.980 -5.704 1.00 0.33 H new ATOM 0 HB ILE A 13 1.296 -0.855 -4.810 1.00 0.34 H new ATOM 0 HG12 ILE A 13 3.866 0.761 -4.470 1.00 0.45 H new ATOM 0 HG13 ILE A 13 2.970 -0.074 -3.217 1.00 0.45 H new ATOM 0 HG21 ILE A 13 2.853 -1.358 -6.668 1.00 0.46 H new ATOM 0 HG22 ILE A 13 1.496 -0.352 -7.228 1.00 0.46 H new ATOM 0 HG23 ILE A 13 3.091 0.384 -6.943 1.00 0.46 H new ATOM 0 HD11 ILE A 13 4.944 -1.400 -3.916 1.00 0.42 H new ATOM 0 HD12 ILE A 13 3.439 -2.260 -4.320 1.00 0.42 H new ATOM 0 HD13 ILE A 13 4.349 -1.412 -5.593 1.00 0.42 H new ATOM 171 N PRO A 14 -0.429 1.891 -6.563 1.00 0.42 N ATOM 172 CA PRO A 14 -1.788 1.923 -7.126 1.00 0.48 C ATOM 173 C PRO A 14 -2.052 0.664 -7.951 1.00 0.41 C ATOM 174 O PRO A 14 -1.159 -0.120 -8.193 1.00 0.39 O ATOM 175 CB PRO A 14 -1.777 3.167 -8.019 1.00 0.60 C ATOM 176 CG PRO A 14 -0.294 3.441 -8.365 1.00 0.61 C ATOM 177 CD PRO A 14 0.550 2.712 -7.302 1.00 0.50 C ATOM 0 HA PRO A 14 -2.567 1.957 -6.365 1.00 0.48 H new ATOM 0 HB2 PRO A 14 -2.363 3.002 -8.923 1.00 0.60 H new ATOM 0 HB3 PRO A 14 -2.220 4.019 -7.504 1.00 0.60 H new ATOM 0 HG2 PRO A 14 -0.056 3.077 -9.365 1.00 0.61 H new ATOM 0 HG3 PRO A 14 -0.086 4.511 -8.357 1.00 0.61 H new ATOM 0 HD2 PRO A 14 1.322 2.094 -7.761 1.00 0.50 H new ATOM 0 HD3 PRO A 14 1.056 3.417 -6.643 1.00 0.50 H new ATOM 185 N ILE A 15 -3.272 0.476 -8.384 1.00 0.47 N ATOM 186 CA ILE A 15 -3.612 -0.725 -9.199 1.00 0.47 C ATOM 187 C ILE A 15 -3.288 -1.994 -8.396 1.00 0.43 C ATOM 188 O ILE A 15 -4.094 -2.459 -7.614 1.00 0.54 O ATOM 189 CB ILE A 15 -2.824 -0.694 -10.517 1.00 0.48 C ATOM 190 CG1 ILE A 15 -3.048 0.652 -11.214 1.00 0.62 C ATOM 191 CG2 ILE A 15 -3.298 -1.827 -11.432 1.00 0.57 C ATOM 192 CD1 ILE A 15 -4.499 0.757 -11.692 1.00 1.07 C ATOM 0 H ILE A 15 -4.052 1.109 -8.206 1.00 0.47 H new ATOM 0 HA ILE A 15 -4.676 -0.725 -9.435 1.00 0.47 H new ATOM 0 HB ILE A 15 -1.763 -0.824 -10.304 1.00 0.48 H new ATOM 0 HG12 ILE A 15 -2.822 1.468 -10.528 1.00 0.62 H new ATOM 0 HG13 ILE A 15 -2.369 0.750 -12.061 1.00 0.62 H new ATOM 0 HG21 ILE A 15 -2.736 -1.800 -12.365 1.00 0.57 H new ATOM 0 HG22 ILE A 15 -3.136 -2.785 -10.938 1.00 0.57 H new ATOM 0 HG23 ILE A 15 -4.360 -1.703 -11.644 1.00 0.57 H new ATOM 0 HD11 ILE A 15 -4.651 1.716 -12.186 1.00 1.07 H new ATOM 0 HD12 ILE A 15 -4.710 -0.050 -12.393 1.00 1.07 H new ATOM 0 HD13 ILE A 15 -5.170 0.679 -10.837 1.00 1.07 H new ATOM 204 N ARG A 16 -2.119 -2.553 -8.559 1.00 0.39 N ATOM 205 CA ARG A 16 -1.767 -3.775 -7.786 1.00 0.41 C ATOM 206 C ARG A 16 -0.293 -3.705 -7.400 1.00 0.36 C ATOM 207 O ARG A 16 0.391 -2.750 -7.706 1.00 0.45 O ATOM 208 CB ARG A 16 -2.013 -5.017 -8.646 1.00 0.50 C ATOM 209 CG ARG A 16 -1.338 -4.841 -10.006 1.00 0.57 C ATOM 210 CD ARG A 16 -0.353 -5.989 -10.237 1.00 0.93 C ATOM 211 NE ARG A 16 -1.077 -7.292 -10.174 1.00 1.07 N ATOM 212 CZ ARG A 16 -0.652 -8.229 -9.371 1.00 1.14 C ATOM 213 NH1 ARG A 16 0.482 -8.837 -9.622 1.00 1.58 N ATOM 214 NH2 ARG A 16 -1.357 -8.556 -8.315 1.00 1.39 N ATOM 0 H ARG A 16 -1.395 -2.216 -9.193 1.00 0.39 H new ATOM 0 HA ARG A 16 -2.383 -3.835 -6.889 1.00 0.41 H new ATOM 0 HB2 ARG A 16 -1.620 -5.902 -8.145 1.00 0.50 H new ATOM 0 HB3 ARG A 16 -3.084 -5.174 -8.778 1.00 0.50 H new ATOM 0 HG2 ARG A 16 -2.088 -4.826 -10.797 1.00 0.57 H new ATOM 0 HG3 ARG A 16 -0.815 -3.885 -10.044 1.00 0.57 H new ATOM 0 HD2 ARG A 16 0.130 -5.877 -11.208 1.00 0.93 H new ATOM 0 HD3 ARG A 16 0.435 -5.963 -9.484 1.00 0.93 H new ATOM 0 HE ARG A 16 -1.900 -7.450 -10.756 1.00 1.07 H new ATOM 0 HH11 ARG A 16 1.029 -8.577 -10.443 1.00 1.58 H new ATOM 0 HH12 ARG A 16 0.817 -9.570 -8.997 1.00 1.58 H new ATOM 0 HH21 ARG A 16 -2.237 -8.078 -8.121 1.00 1.39 H new ATOM 0 HH22 ARG A 16 -1.025 -9.288 -7.687 1.00 1.39 H new ATOM 228 N CYS A 17 0.206 -4.707 -6.733 1.00 0.37 N ATOM 229 CA CYS A 17 1.637 -4.690 -6.333 1.00 0.38 C ATOM 230 C CYS A 17 2.275 -6.027 -6.708 1.00 0.47 C ATOM 231 O CYS A 17 1.582 -6.998 -6.939 1.00 0.56 O ATOM 232 CB CYS A 17 1.747 -4.479 -4.821 1.00 0.38 C ATOM 233 SG CYS A 17 0.155 -3.915 -4.168 1.00 0.40 S ATOM 0 H CYS A 17 -0.316 -5.536 -6.448 1.00 0.37 H new ATOM 0 HA CYS A 17 2.151 -3.878 -6.847 1.00 0.38 H new ATOM 0 HB2 CYS A 17 2.042 -5.409 -4.335 1.00 0.38 H new ATOM 0 HB3 CYS A 17 2.522 -3.745 -4.602 1.00 0.38 H new ATOM 238 N PRO A 18 3.580 -6.036 -6.751 1.00 0.53 N ATOM 239 CA PRO A 18 4.351 -7.242 -7.088 1.00 0.65 C ATOM 240 C PRO A 18 4.396 -8.181 -5.884 1.00 0.59 C ATOM 241 O PRO A 18 4.109 -7.783 -4.773 1.00 0.55 O ATOM 242 CB PRO A 18 5.746 -6.698 -7.414 1.00 0.77 C ATOM 243 CG PRO A 18 5.850 -5.319 -6.719 1.00 0.71 C ATOM 244 CD PRO A 18 4.406 -4.845 -6.468 1.00 0.55 C ATOM 0 HA PRO A 18 3.926 -7.816 -7.912 1.00 0.65 H new ATOM 0 HB2 PRO A 18 6.521 -7.374 -7.053 1.00 0.77 H new ATOM 0 HB3 PRO A 18 5.883 -6.602 -8.491 1.00 0.77 H new ATOM 0 HG2 PRO A 18 6.401 -5.398 -5.782 1.00 0.71 H new ATOM 0 HG3 PRO A 18 6.388 -4.608 -7.346 1.00 0.71 H new ATOM 0 HD2 PRO A 18 4.272 -4.502 -5.442 1.00 0.55 H new ATOM 0 HD3 PRO A 18 4.141 -4.012 -7.120 1.00 0.55 H new ATOM 252 N VAL A 19 4.752 -9.418 -6.093 1.00 0.65 N ATOM 253 CA VAL A 19 4.811 -10.379 -4.955 1.00 0.63 C ATOM 254 C VAL A 19 5.832 -9.885 -3.926 1.00 0.61 C ATOM 255 O VAL A 19 6.784 -9.217 -4.275 1.00 0.68 O ATOM 256 CB VAL A 19 5.229 -11.760 -5.469 1.00 0.77 C ATOM 257 CG1 VAL A 19 4.163 -12.294 -6.429 1.00 0.89 C ATOM 258 CG2 VAL A 19 6.567 -11.652 -6.205 1.00 0.91 C ATOM 0 H VAL A 19 5.005 -9.805 -7.002 1.00 0.65 H new ATOM 0 HA VAL A 19 3.828 -10.451 -4.489 1.00 0.63 H new ATOM 0 HB VAL A 19 5.333 -12.441 -4.625 1.00 0.77 H new ATOM 0 HG11 VAL A 19 4.462 -13.277 -6.794 1.00 0.89 H new ATOM 0 HG12 VAL A 19 3.210 -12.375 -5.906 1.00 0.89 H new ATOM 0 HG13 VAL A 19 4.057 -11.611 -7.272 1.00 0.89 H new ATOM 0 HG21 VAL A 19 6.862 -12.636 -6.570 1.00 0.91 H new ATOM 0 HG22 VAL A 19 6.465 -10.968 -7.048 1.00 0.91 H new ATOM 0 HG23 VAL A 19 7.328 -11.275 -5.522 1.00 0.91 H new ATOM 268 N PRO A 20 5.600 -10.229 -2.687 1.00 0.57 N ATOM 269 CA PRO A 20 4.440 -11.041 -2.273 1.00 0.55 C ATOM 270 C PRO A 20 3.160 -10.195 -2.198 1.00 0.48 C ATOM 271 O PRO A 20 2.096 -10.706 -1.910 1.00 0.54 O ATOM 272 CB PRO A 20 4.836 -11.545 -0.882 1.00 0.59 C ATOM 273 CG PRO A 20 5.905 -10.562 -0.349 1.00 0.61 C ATOM 274 CD PRO A 20 6.487 -9.837 -1.576 1.00 0.62 C ATOM 0 HA PRO A 20 4.220 -11.844 -2.976 1.00 0.55 H new ATOM 0 HB2 PRO A 20 3.971 -11.575 -0.219 1.00 0.59 H new ATOM 0 HB3 PRO A 20 5.233 -12.559 -0.935 1.00 0.59 H new ATOM 0 HG2 PRO A 20 5.463 -9.850 0.348 1.00 0.61 H new ATOM 0 HG3 PRO A 20 6.686 -11.095 0.192 1.00 0.61 H new ATOM 0 HD2 PRO A 20 6.492 -8.756 -1.434 1.00 0.62 H new ATOM 0 HD3 PRO A 20 7.517 -10.139 -1.764 1.00 0.62 H new ATOM 282 N MET A 21 3.249 -8.913 -2.453 1.00 0.43 N ATOM 283 CA MET A 21 2.035 -8.045 -2.396 1.00 0.39 C ATOM 284 C MET A 21 1.453 -8.081 -0.984 1.00 0.35 C ATOM 285 O MET A 21 0.359 -8.559 -0.764 1.00 0.46 O ATOM 286 CB MET A 21 0.988 -8.546 -3.398 1.00 0.50 C ATOM 287 CG MET A 21 -0.096 -7.485 -3.587 1.00 0.57 C ATOM 288 SD MET A 21 -1.076 -7.874 -5.059 1.00 0.68 S ATOM 289 CE MET A 21 -2.127 -9.136 -4.304 1.00 1.35 C ATOM 0 H MET A 21 4.113 -8.430 -2.699 1.00 0.43 H new ATOM 0 HA MET A 21 2.311 -7.022 -2.652 1.00 0.39 H new ATOM 0 HB2 MET A 21 1.463 -8.768 -4.354 1.00 0.50 H new ATOM 0 HB3 MET A 21 0.543 -9.474 -3.040 1.00 0.50 H new ATOM 0 HG2 MET A 21 -0.740 -7.448 -2.708 1.00 0.57 H new ATOM 0 HG3 MET A 21 0.359 -6.500 -3.690 1.00 0.57 H new ATOM 0 HE1 MET A 21 -2.892 -9.446 -5.016 1.00 1.35 H new ATOM 0 HE2 MET A 21 -1.519 -9.997 -4.027 1.00 1.35 H new ATOM 0 HE3 MET A 21 -2.604 -8.727 -3.413 1.00 1.35 H new ATOM 299 N ARG A 22 2.174 -7.579 -0.021 1.00 0.30 N ATOM 300 CA ARG A 22 1.655 -7.590 1.373 1.00 0.35 C ATOM 301 C ARG A 22 0.870 -6.305 1.634 1.00 0.33 C ATOM 302 O ARG A 22 1.439 -5.243 1.801 1.00 0.41 O ATOM 303 CB ARG A 22 2.824 -7.680 2.355 1.00 0.42 C ATOM 304 CG ARG A 22 2.440 -8.590 3.523 1.00 0.55 C ATOM 305 CD ARG A 22 3.094 -9.960 3.341 1.00 0.58 C ATOM 306 NE ARG A 22 4.570 -9.834 3.504 1.00 0.64 N ATOM 307 CZ ARG A 22 5.257 -10.832 3.992 1.00 0.72 C ATOM 308 NH1 ARG A 22 5.443 -10.924 5.285 1.00 0.88 N ATOM 309 NH2 ARG A 22 5.755 -11.735 3.184 1.00 1.17 N ATOM 0 H ARG A 22 3.098 -7.163 -0.139 1.00 0.30 H new ATOM 0 HA ARG A 22 1.001 -8.451 1.509 1.00 0.35 H new ATOM 0 HB2 ARG A 22 3.707 -8.071 1.850 1.00 0.42 H new ATOM 0 HB3 ARG A 22 3.081 -6.687 2.723 1.00 0.42 H new ATOM 0 HG2 ARG A 22 2.761 -8.145 4.465 1.00 0.55 H new ATOM 0 HG3 ARG A 22 1.356 -8.697 3.573 1.00 0.55 H new ATOM 0 HD2 ARG A 22 2.696 -10.664 4.071 1.00 0.58 H new ATOM 0 HD3 ARG A 22 2.859 -10.358 2.354 1.00 0.58 H new ATOM 0 HE ARG A 22 5.042 -8.971 3.235 1.00 0.64 H new ATOM 0 HH11 ARG A 22 5.052 -10.217 5.908 1.00 0.88 H new ATOM 0 HH12 ARG A 22 5.979 -11.702 5.669 1.00 0.88 H new ATOM 0 HH21 ARG A 22 5.606 -11.657 2.178 1.00 1.17 H new ATOM 0 HH22 ARG A 22 6.292 -12.516 3.561 1.00 1.17 H new ATOM 323 N GLN A 23 -0.429 -6.390 1.676 1.00 0.32 N ATOM 324 CA GLN A 23 -1.241 -5.173 1.933 1.00 0.34 C ATOM 325 C GLN A 23 -1.098 -4.778 3.401 1.00 0.32 C ATOM 326 O GLN A 23 -1.371 -5.559 4.293 1.00 0.48 O ATOM 327 CB GLN A 23 -2.712 -5.454 1.622 1.00 0.43 C ATOM 328 CG GLN A 23 -3.213 -4.453 0.580 1.00 0.61 C ATOM 329 CD GLN A 23 -2.739 -4.878 -0.808 1.00 0.81 C ATOM 330 OE1 GLN A 23 -2.084 -4.121 -1.498 1.00 1.03 O ATOM 331 NE2 GLN A 23 -3.049 -6.066 -1.252 1.00 1.28 N ATOM 0 H GLN A 23 -0.962 -7.249 1.543 1.00 0.32 H new ATOM 0 HA GLN A 23 -0.891 -4.362 1.295 1.00 0.34 H new ATOM 0 HB2 GLN A 23 -2.828 -6.472 1.249 1.00 0.43 H new ATOM 0 HB3 GLN A 23 -3.308 -5.378 2.531 1.00 0.43 H new ATOM 0 HG2 GLN A 23 -4.302 -4.402 0.604 1.00 0.61 H new ATOM 0 HG3 GLN A 23 -2.842 -3.455 0.812 1.00 0.61 H new ATOM 0 HE21 GLN A 23 -3.599 -6.700 -0.672 1.00 1.28 H new ATOM 0 HE22 GLN A 23 -2.742 -6.360 -2.179 1.00 1.28 H new ATOM 340 N ILE A 24 -0.669 -3.575 3.658 1.00 0.35 N ATOM 341 CA ILE A 24 -0.503 -3.122 5.068 1.00 0.38 C ATOM 342 C ILE A 24 -1.323 -1.847 5.312 1.00 0.41 C ATOM 343 O ILE A 24 -1.326 -1.306 6.401 1.00 0.56 O ATOM 344 CB ILE A 24 0.974 -2.826 5.333 1.00 0.44 C ATOM 345 CG1 ILE A 24 1.508 -1.905 4.238 1.00 0.65 C ATOM 346 CG2 ILE A 24 1.772 -4.129 5.325 1.00 0.43 C ATOM 347 CD1 ILE A 24 2.997 -1.658 4.460 1.00 0.91 C ATOM 0 H ILE A 24 -0.425 -2.883 2.950 1.00 0.35 H new ATOM 0 HA ILE A 24 -0.852 -3.908 5.738 1.00 0.38 H new ATOM 0 HB ILE A 24 1.076 -2.345 6.306 1.00 0.44 H new ATOM 0 HG12 ILE A 24 1.346 -2.355 3.259 1.00 0.65 H new ATOM 0 HG13 ILE A 24 0.966 -0.959 4.248 1.00 0.65 H new ATOM 0 HG21 ILE A 24 2.823 -3.913 5.514 1.00 0.43 H new ATOM 0 HG22 ILE A 24 1.393 -4.793 6.102 1.00 0.43 H new ATOM 0 HG23 ILE A 24 1.670 -4.612 4.353 1.00 0.43 H new ATOM 0 HD11 ILE A 24 3.377 -1.001 3.678 1.00 0.91 H new ATOM 0 HD12 ILE A 24 3.147 -1.190 5.433 1.00 0.91 H new ATOM 0 HD13 ILE A 24 3.532 -2.607 4.428 1.00 0.91 H new ATOM 359 N GLY A 25 -2.010 -1.351 4.318 1.00 0.40 N ATOM 360 CA GLY A 25 -2.812 -0.112 4.515 1.00 0.46 C ATOM 361 C GLY A 25 -3.294 0.389 3.155 1.00 0.37 C ATOM 362 O GLY A 25 -3.149 -0.283 2.154 1.00 0.35 O ATOM 0 H GLY A 25 -2.050 -1.750 3.380 1.00 0.40 H new ATOM 0 HA2 GLY A 25 -3.663 -0.314 5.165 1.00 0.46 H new ATOM 0 HA3 GLY A 25 -2.210 0.652 5.006 1.00 0.46 H new ATOM 366 N THR A 26 -3.864 1.558 3.107 1.00 0.41 N ATOM 367 CA THR A 26 -4.354 2.093 1.810 1.00 0.38 C ATOM 368 C THR A 26 -3.718 3.461 1.552 1.00 0.35 C ATOM 369 O THR A 26 -3.166 4.075 2.446 1.00 0.42 O ATOM 370 CB THR A 26 -5.874 2.230 1.873 1.00 0.48 C ATOM 371 OG1 THR A 26 -6.234 2.919 3.064 1.00 0.58 O ATOM 372 CG2 THR A 26 -6.507 0.838 1.874 1.00 0.61 C ATOM 0 H THR A 26 -4.012 2.167 3.912 1.00 0.41 H new ATOM 0 HA THR A 26 -4.083 1.416 1.000 1.00 0.38 H new ATOM 0 HB THR A 26 -6.230 2.790 1.008 1.00 0.48 H new ATOM 0 HG1 THR A 26 -7.209 3.010 3.107 1.00 0.58 H new ATOM 0 HG21 THR A 26 -7.592 0.932 1.919 1.00 0.61 H new ATOM 0 HG22 THR A 26 -6.226 0.310 0.963 1.00 0.61 H new ATOM 0 HG23 THR A 26 -6.155 0.279 2.741 1.00 0.61 H new ATOM 380 N CYS A 27 -3.786 3.942 0.344 1.00 0.32 N ATOM 381 CA CYS A 27 -3.183 5.265 0.038 1.00 0.34 C ATOM 382 C CYS A 27 -4.154 6.085 -0.813 1.00 0.34 C ATOM 383 O CYS A 27 -4.702 5.602 -1.785 1.00 0.36 O ATOM 384 CB CYS A 27 -1.877 5.062 -0.731 1.00 0.39 C ATOM 385 SG CYS A 27 -0.616 4.396 0.381 1.00 0.39 S ATOM 0 H CYS A 27 -4.234 3.475 -0.445 1.00 0.32 H new ATOM 0 HA CYS A 27 -2.980 5.796 0.968 1.00 0.34 H new ATOM 0 HB2 CYS A 27 -2.037 4.380 -1.566 1.00 0.39 H new ATOM 0 HB3 CYS A 27 -1.541 6.009 -1.153 1.00 0.39 H new ATOM 390 N PHE A 28 -4.364 7.323 -0.451 1.00 0.39 N ATOM 391 CA PHE A 28 -5.294 8.194 -1.229 1.00 0.43 C ATOM 392 C PHE A 28 -6.676 7.548 -1.308 1.00 0.44 C ATOM 393 O PHE A 28 -7.375 7.684 -2.290 1.00 0.49 O ATOM 394 CB PHE A 28 -4.749 8.395 -2.645 1.00 0.46 C ATOM 395 CG PHE A 28 -3.384 9.034 -2.573 1.00 0.49 C ATOM 396 CD1 PHE A 28 -3.269 10.421 -2.422 1.00 0.65 C ATOM 397 CD2 PHE A 28 -2.235 8.239 -2.651 1.00 0.53 C ATOM 398 CE1 PHE A 28 -2.004 11.013 -2.353 1.00 0.77 C ATOM 399 CE2 PHE A 28 -0.969 8.832 -2.582 1.00 0.65 C ATOM 400 CZ PHE A 28 -0.853 10.219 -2.432 1.00 0.75 C ATOM 0 H PHE A 28 -3.929 7.771 0.355 1.00 0.39 H new ATOM 0 HA PHE A 28 -5.376 9.158 -0.727 1.00 0.43 H new ATOM 0 HB2 PHE A 28 -4.687 7.437 -3.162 1.00 0.46 H new ATOM 0 HB3 PHE A 28 -5.427 9.025 -3.221 1.00 0.46 H new ATOM 0 HD1 PHE A 28 -4.156 11.033 -2.359 1.00 0.65 H new ATOM 0 HD2 PHE A 28 -2.325 7.169 -2.764 1.00 0.53 H new ATOM 0 HE1 PHE A 28 -1.915 12.083 -2.239 1.00 0.77 H new ATOM 0 HE2 PHE A 28 -0.082 8.220 -2.644 1.00 0.65 H new ATOM 0 HZ PHE A 28 0.124 10.677 -2.377 1.00 0.75 H new ATOM 410 N GLY A 29 -7.083 6.850 -0.285 1.00 0.46 N ATOM 411 CA GLY A 29 -8.424 6.209 -0.321 1.00 0.49 C ATOM 412 C GLY A 29 -8.283 4.757 -0.772 1.00 0.46 C ATOM 413 O GLY A 29 -7.431 4.032 -0.303 1.00 0.45 O ATOM 0 H GLY A 29 -6.548 6.697 0.570 1.00 0.46 H new ATOM 0 HA2 GLY A 29 -8.885 6.251 0.666 1.00 0.49 H new ATOM 0 HA3 GLY A 29 -9.079 6.751 -1.003 1.00 0.49 H new ATOM 417 N ARG A 30 -9.122 4.325 -1.676 1.00 0.48 N ATOM 418 CA ARG A 30 -9.046 2.915 -2.147 1.00 0.50 C ATOM 419 C ARG A 30 -8.323 2.748 -3.511 1.00 0.51 C ATOM 420 O ARG A 30 -8.154 1.622 -3.937 1.00 0.57 O ATOM 421 CB ARG A 30 -10.465 2.363 -2.277 1.00 0.58 C ATOM 422 CG ARG A 30 -10.921 1.806 -0.928 1.00 0.59 C ATOM 423 CD ARG A 30 -11.006 0.280 -1.007 1.00 0.68 C ATOM 424 NE ARG A 30 -9.768 -0.258 -1.638 1.00 0.85 N ATOM 425 CZ ARG A 30 -9.862 -1.113 -2.621 1.00 1.07 C ATOM 426 NH1 ARG A 30 -10.415 -2.283 -2.413 1.00 1.38 N ATOM 427 NH2 ARG A 30 -9.409 -0.800 -3.810 1.00 1.17 N ATOM 0 H ARG A 30 -9.855 4.888 -2.107 1.00 0.48 H new ATOM 0 HA ARG A 30 -8.459 2.369 -1.408 1.00 0.50 H new ATOM 0 HB2 ARG A 30 -11.144 3.150 -2.606 1.00 0.58 H new ATOM 0 HB3 ARG A 30 -10.494 1.580 -3.034 1.00 0.58 H new ATOM 0 HG2 ARG A 30 -10.222 2.102 -0.146 1.00 0.59 H new ATOM 0 HG3 ARG A 30 -11.893 2.221 -0.661 1.00 0.59 H new ATOM 0 HD2 ARG A 30 -11.129 -0.140 -0.009 1.00 0.68 H new ATOM 0 HD3 ARG A 30 -11.880 -0.016 -1.587 1.00 0.68 H new ATOM 0 HE ARG A 30 -8.851 0.040 -1.304 1.00 0.85 H new ATOM 0 HH11 ARG A 30 -10.769 -2.522 -1.487 1.00 1.38 H new ATOM 0 HH12 ARG A 30 -10.491 -2.954 -3.177 1.00 1.38 H new ATOM 0 HH21 ARG A 30 -8.982 0.113 -3.969 1.00 1.17 H new ATOM 0 HH22 ARG A 30 -9.483 -1.469 -4.576 1.00 1.17 H new ATOM 441 N PRO A 31 -7.911 3.814 -4.183 1.00 0.52 N ATOM 442 CA PRO A 31 -7.224 3.665 -5.480 1.00 0.56 C ATOM 443 C PRO A 31 -5.791 3.178 -5.262 1.00 0.48 C ATOM 444 O PRO A 31 -5.345 2.232 -5.882 1.00 0.56 O ATOM 445 CB PRO A 31 -7.250 5.072 -6.081 1.00 0.62 C ATOM 446 CG PRO A 31 -7.438 6.044 -4.898 1.00 0.60 C ATOM 447 CD PRO A 31 -8.060 5.222 -3.754 1.00 0.56 C ATOM 0 HA PRO A 31 -7.697 2.934 -6.135 1.00 0.56 H new ATOM 0 HB2 PRO A 31 -6.324 5.284 -6.615 1.00 0.62 H new ATOM 0 HB3 PRO A 31 -8.063 5.173 -6.800 1.00 0.62 H new ATOM 0 HG2 PRO A 31 -6.484 6.474 -4.593 1.00 0.60 H new ATOM 0 HG3 PRO A 31 -8.087 6.874 -5.177 1.00 0.60 H new ATOM 0 HD2 PRO A 31 -7.547 5.405 -2.810 1.00 0.56 H new ATOM 0 HD3 PRO A 31 -9.108 5.482 -3.603 1.00 0.56 H new ATOM 455 N VAL A 32 -5.070 3.800 -4.373 1.00 0.38 N ATOM 456 CA VAL A 32 -3.679 3.353 -4.113 1.00 0.34 C ATOM 457 C VAL A 32 -3.681 2.525 -2.831 1.00 0.32 C ATOM 458 O VAL A 32 -4.479 2.749 -1.945 1.00 0.35 O ATOM 459 CB VAL A 32 -2.767 4.570 -3.954 1.00 0.34 C ATOM 460 CG1 VAL A 32 -1.307 4.132 -4.071 1.00 0.38 C ATOM 461 CG2 VAL A 32 -3.075 5.591 -5.053 1.00 0.44 C ATOM 0 H VAL A 32 -5.384 4.596 -3.818 1.00 0.38 H new ATOM 0 HA VAL A 32 -3.309 2.753 -4.944 1.00 0.34 H new ATOM 0 HB VAL A 32 -2.938 5.022 -2.977 1.00 0.34 H new ATOM 0 HG11 VAL A 32 -0.657 4.999 -3.958 1.00 0.38 H new ATOM 0 HG12 VAL A 32 -1.082 3.405 -3.291 1.00 0.38 H new ATOM 0 HG13 VAL A 32 -1.140 3.679 -5.048 1.00 0.38 H new ATOM 0 HG21 VAL A 32 -2.424 6.457 -4.938 1.00 0.44 H new ATOM 0 HG22 VAL A 32 -2.905 5.137 -6.029 1.00 0.44 H new ATOM 0 HG23 VAL A 32 -4.116 5.906 -4.975 1.00 0.44 H new ATOM 471 N LYS A 33 -2.810 1.565 -2.721 1.00 0.34 N ATOM 472 CA LYS A 33 -2.789 0.730 -1.493 1.00 0.34 C ATOM 473 C LYS A 33 -1.376 0.687 -0.931 1.00 0.32 C ATOM 474 O LYS A 33 -0.431 1.114 -1.564 1.00 0.37 O ATOM 475 CB LYS A 33 -3.225 -0.693 -1.834 1.00 0.37 C ATOM 476 CG LYS A 33 -4.512 -0.658 -2.659 1.00 0.43 C ATOM 477 CD LYS A 33 -4.702 -1.999 -3.375 1.00 0.45 C ATOM 478 CE LYS A 33 -3.465 -2.322 -4.220 1.00 0.58 C ATOM 479 NZ LYS A 33 -3.075 -1.129 -5.028 1.00 0.67 N ATOM 0 H LYS A 33 -2.114 1.323 -3.426 1.00 0.34 H new ATOM 0 HA LYS A 33 -3.469 1.160 -0.757 1.00 0.34 H new ATOM 0 HB2 LYS A 33 -2.438 -1.200 -2.392 1.00 0.37 H new ATOM 0 HB3 LYS A 33 -3.384 -1.263 -0.919 1.00 0.37 H new ATOM 0 HG2 LYS A 33 -5.365 -0.456 -2.011 1.00 0.43 H new ATOM 0 HG3 LYS A 33 -4.467 0.151 -3.388 1.00 0.43 H new ATOM 0 HD2 LYS A 33 -4.870 -2.790 -2.644 1.00 0.45 H new ATOM 0 HD3 LYS A 33 -5.587 -1.959 -4.011 1.00 0.45 H new ATOM 0 HE2 LYS A 33 -2.640 -2.619 -3.573 1.00 0.58 H new ATOM 0 HE3 LYS A 33 -3.674 -3.165 -4.878 1.00 0.58 H new ATOM 0 HZ1 LYS A 33 -2.610 -1.440 -5.905 1.00 0.67 H new ATOM 0 HZ2 LYS A 33 -3.924 -0.577 -5.264 1.00 0.67 H new ATOM 0 HZ3 LYS A 33 -2.419 -0.537 -4.479 1.00 0.67 H new ATOM 493 N CYS A 34 -1.225 0.159 0.244 1.00 0.33 N ATOM 494 CA CYS A 34 0.126 0.066 0.849 1.00 0.32 C ATOM 495 C CYS A 34 0.640 -1.357 0.662 1.00 0.28 C ATOM 496 O CYS A 34 0.204 -2.272 1.330 1.00 0.47 O ATOM 497 CB CYS A 34 0.042 0.381 2.339 1.00 0.36 C ATOM 498 SG CYS A 34 -0.120 2.167 2.569 1.00 0.38 S ATOM 0 H CYS A 34 -1.983 -0.215 0.815 1.00 0.33 H new ATOM 0 HA CYS A 34 0.799 0.777 0.371 1.00 0.32 H new ATOM 0 HB2 CYS A 34 -0.811 -0.132 2.783 1.00 0.36 H new ATOM 0 HB3 CYS A 34 0.934 0.017 2.849 1.00 0.36 H new ATOM 503 N CYS A 35 1.553 -1.558 -0.241 1.00 0.22 N ATOM 504 CA CYS A 35 2.078 -2.930 -0.464 1.00 0.22 C ATOM 505 C CYS A 35 3.485 -3.031 0.119 1.00 0.25 C ATOM 506 O CYS A 35 4.240 -2.079 0.106 1.00 0.36 O ATOM 507 CB CYS A 35 2.123 -3.224 -1.964 1.00 0.28 C ATOM 508 SG CYS A 35 0.644 -2.546 -2.762 1.00 0.38 S ATOM 0 H CYS A 35 1.958 -0.834 -0.834 1.00 0.22 H new ATOM 0 HA CYS A 35 1.427 -3.654 0.025 1.00 0.22 H new ATOM 0 HB2 CYS A 35 3.019 -2.786 -2.404 1.00 0.28 H new ATOM 0 HB3 CYS A 35 2.179 -4.299 -2.132 1.00 0.28 H new ATOM 513 N ARG A 36 3.846 -4.174 0.629 1.00 0.31 N ATOM 514 CA ARG A 36 5.208 -4.334 1.209 1.00 0.40 C ATOM 515 C ARG A 36 5.767 -5.692 0.799 1.00 0.41 C ATOM 516 O ARG A 36 5.037 -6.582 0.410 1.00 0.41 O ATOM 517 CB ARG A 36 5.137 -4.260 2.735 1.00 0.44 C ATOM 518 CG ARG A 36 6.152 -3.234 3.241 1.00 0.63 C ATOM 519 CD ARG A 36 6.048 -3.109 4.762 1.00 0.71 C ATOM 520 NE ARG A 36 6.007 -4.464 5.376 1.00 0.61 N ATOM 521 CZ ARG A 36 5.321 -4.666 6.473 1.00 0.68 C ATOM 522 NH1 ARG A 36 5.276 -3.736 7.397 1.00 0.84 N ATOM 523 NH2 ARG A 36 4.681 -5.795 6.642 1.00 0.76 N ATOM 0 H ARG A 36 3.256 -5.005 0.670 1.00 0.31 H new ATOM 0 HA ARG A 36 5.853 -3.536 0.841 1.00 0.40 H new ATOM 0 HB2 ARG A 36 4.132 -3.980 3.050 1.00 0.44 H new ATOM 0 HB3 ARG A 36 5.346 -5.238 3.168 1.00 0.44 H new ATOM 0 HG2 ARG A 36 7.160 -3.537 2.960 1.00 0.63 H new ATOM 0 HG3 ARG A 36 5.968 -2.266 2.774 1.00 0.63 H new ATOM 0 HD2 ARG A 36 6.899 -2.549 5.149 1.00 0.71 H new ATOM 0 HD3 ARG A 36 5.151 -2.551 5.030 1.00 0.71 H new ATOM 0 HE ARG A 36 6.513 -5.236 4.942 1.00 0.61 H new ATOM 0 HH11 ARG A 36 5.775 -2.857 7.260 1.00 0.84 H new ATOM 0 HH12 ARG A 36 4.742 -3.892 8.252 1.00 0.84 H new ATOM 0 HH21 ARG A 36 4.717 -6.515 5.920 1.00 0.76 H new ATOM 0 HH22 ARG A 36 4.146 -5.955 7.495 1.00 0.76 H new ATOM 537 N SER A 37 7.054 -5.860 0.885 1.00 0.55 N ATOM 538 CA SER A 37 7.661 -7.162 0.506 1.00 0.61 C ATOM 539 C SER A 37 7.728 -8.066 1.739 1.00 0.57 C ATOM 540 O SER A 37 7.751 -9.276 1.633 1.00 0.74 O ATOM 541 CB SER A 37 9.068 -6.919 -0.030 1.00 0.74 C ATOM 542 OG SER A 37 9.283 -5.519 -0.152 1.00 0.81 O ATOM 0 H SER A 37 7.714 -5.150 1.202 1.00 0.55 H new ATOM 0 HA SER A 37 7.057 -7.644 -0.262 1.00 0.61 H new ATOM 0 HB2 SER A 37 9.807 -7.356 0.642 1.00 0.74 H new ATOM 0 HB3 SER A 37 9.191 -7.404 -0.998 1.00 0.74 H new ATOM 0 HG SER A 37 9.599 -5.161 0.704 1.00 0.81 H new ATOM 548 N TRP A 38 7.756 -7.487 2.908 1.00 0.57 N ATOM 549 CA TRP A 38 7.818 -8.306 4.145 1.00 0.61 C ATOM 550 C TRP A 38 6.604 -7.980 5.009 1.00 0.60 C ATOM 551 O TRP A 38 6.584 -8.385 6.158 1.00 0.76 O ATOM 552 CB TRP A 38 9.103 -7.982 4.915 1.00 0.69 C ATOM 553 CG TRP A 38 9.109 -6.538 5.305 1.00 0.72 C ATOM 554 CD1 TRP A 38 8.710 -6.059 6.505 1.00 0.81 C ATOM 555 CD2 TRP A 38 9.529 -5.385 4.523 1.00 0.79 C ATOM 556 NE1 TRP A 38 8.852 -4.684 6.506 1.00 0.89 N ATOM 557 CE2 TRP A 38 9.354 -4.220 5.308 1.00 0.89 C ATOM 558 CE3 TRP A 38 10.036 -5.237 3.221 1.00 0.88 C ATOM 559 CZ2 TRP A 38 9.673 -2.953 4.817 1.00 1.03 C ATOM 560 CZ3 TRP A 38 10.358 -3.964 2.724 1.00 1.04 C ATOM 561 CH2 TRP A 38 10.177 -2.825 3.521 1.00 1.10 C ATOM 562 OXT TRP A 38 5.707 -7.327 4.502 1.00 0.55 O ATOM 0 H TRP A 38 7.738 -6.478 3.057 1.00 0.57 H new ATOM 0 HA TRP A 38 7.817 -9.366 3.889 1.00 0.61 H new ATOM 0 HB2 TRP A 38 9.173 -8.609 5.804 1.00 0.69 H new ATOM 0 HB3 TRP A 38 9.974 -8.205 4.298 1.00 0.69 H new ATOM 0 HD1 TRP A 38 8.341 -6.653 7.328 1.00 0.81 H new ATOM 0 HE1 TRP A 38 8.614 -4.085 7.297 1.00 0.89 H new ATOM 0 HE3 TRP A 38 10.179 -6.108 2.599 1.00 0.88 H new ATOM 0 HZ2 TRP A 38 9.531 -2.078 5.435 1.00 1.03 H new ATOM 0 HZ3 TRP A 38 10.747 -3.862 1.722 1.00 1.04 H new ATOM 0 HH2 TRP A 38 10.427 -1.849 3.133 1.00 1.10 H new