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 Set 1.1: A 23 GLN : amide:sc= 0.908 K(o=2,f=-4.4) USER MOD Set 1.2: A 33 LYS NZ :NH3+ -153:sc= 1.13 (180deg=-0.492) USER MOD Single : A 8 ASN : amide:sc= 0.255 K(o=0.25,f=-3.1!) USER MOD Single : A 21 MET CE :methyl 172:sc= 0 (180deg=-0.0512) USER MOD Single : A 26 THR OG1 : rot 117:sc= 1.4 USER MOD Single : A 37 SER OG : rot 180:sc= 0.0293 USER MOD ----------------------------------------------------------------- ATOM 57 N CYS A 5 4.139 3.734 4.164 1.00 0.38 N ATOM 58 CA CYS A 5 2.731 3.778 4.647 1.00 0.36 C ATOM 59 C CYS A 5 2.457 2.559 5.526 1.00 0.36 C ATOM 60 O CYS A 5 2.881 1.458 5.228 1.00 0.44 O ATOM 61 CB CYS A 5 1.781 3.765 3.447 1.00 0.46 C ATOM 62 SG CYS A 5 0.139 3.225 3.985 1.00 0.39 S ATOM 0 HA CYS A 5 2.573 4.687 5.227 1.00 0.36 H new ATOM 0 HB2 CYS A 5 1.722 4.760 3.005 1.00 0.46 H new ATOM 0 HB3 CYS A 5 2.161 3.096 2.675 1.00 0.46 H new ATOM 67 N GLY A 6 1.746 2.744 6.605 1.00 0.42 N ATOM 68 CA GLY A 6 1.436 1.596 7.501 1.00 0.49 C ATOM 69 C GLY A 6 2.578 1.402 8.495 1.00 0.48 C ATOM 70 O GLY A 6 3.721 1.702 8.210 1.00 0.52 O ATOM 0 H GLY A 6 1.366 3.642 6.904 1.00 0.42 H new ATOM 0 HA2 GLY A 6 0.503 1.779 8.034 1.00 0.49 H new ATOM 0 HA3 GLY A 6 1.294 0.690 6.912 1.00 0.49 H new ATOM 74 N ARG A 7 2.280 0.897 9.661 1.00 0.58 N ATOM 75 CA ARG A 7 3.354 0.680 10.672 1.00 0.62 C ATOM 76 C ARG A 7 4.381 -0.309 10.116 1.00 0.53 C ATOM 77 O ARG A 7 5.537 -0.284 10.484 1.00 0.63 O ATOM 78 CB ARG A 7 2.750 0.124 11.967 1.00 0.73 C ATOM 79 CG ARG A 7 1.860 -1.084 11.651 1.00 0.75 C ATOM 80 CD ARG A 7 2.227 -2.250 12.576 1.00 0.93 C ATOM 81 NE ARG A 7 3.497 -2.891 12.116 1.00 0.98 N ATOM 82 CZ ARG A 7 4.407 -3.232 12.994 1.00 1.11 C ATOM 83 NH1 ARG A 7 5.329 -2.372 13.351 1.00 2.01 N ATOM 84 NH2 ARG A 7 4.401 -4.439 13.507 1.00 1.50 N ATOM 0 H ARG A 7 1.342 0.626 9.957 1.00 0.58 H new ATOM 0 HA ARG A 7 3.842 1.630 10.889 1.00 0.62 H new ATOM 0 HB2 ARG A 7 3.545 -0.168 12.653 1.00 0.73 H new ATOM 0 HB3 ARG A 7 2.166 0.896 12.467 1.00 0.73 H new ATOM 0 HG2 ARG A 7 0.811 -0.819 11.782 1.00 0.75 H new ATOM 0 HG3 ARG A 7 1.987 -1.379 10.609 1.00 0.75 H new ATOM 0 HD2 ARG A 7 2.342 -1.891 13.599 1.00 0.93 H new ATOM 0 HD3 ARG A 7 1.422 -2.985 12.585 1.00 0.93 H new ATOM 0 HE ARG A 7 3.654 -3.062 11.123 1.00 0.98 H new ATOM 0 HH11 ARG A 7 5.338 -1.436 12.945 1.00 2.01 H new ATOM 0 HH12 ARG A 7 6.037 -2.638 14.035 1.00 2.01 H new ATOM 0 HH21 ARG A 7 3.688 -5.111 13.222 1.00 1.50 H new ATOM 0 HH22 ARG A 7 5.109 -4.706 14.191 1.00 1.50 H new ATOM 98 N ASN A 8 3.968 -1.176 9.228 1.00 0.44 N ATOM 99 CA ASN A 8 4.919 -2.161 8.644 1.00 0.43 C ATOM 100 C ASN A 8 5.918 -1.428 7.753 1.00 0.45 C ATOM 101 O ASN A 8 7.114 -1.569 7.901 1.00 0.69 O ATOM 102 CB ASN A 8 4.148 -3.179 7.801 1.00 0.46 C ATOM 103 CG ASN A 8 3.485 -4.204 8.720 1.00 0.48 C ATOM 104 OD1 ASN A 8 4.138 -5.099 9.218 1.00 0.60 O ATOM 105 ND2 ASN A 8 2.207 -4.110 8.969 1.00 0.57 N ATOM 0 H ASN A 8 3.010 -1.242 8.883 1.00 0.44 H new ATOM 0 HA ASN A 8 5.447 -2.676 9.447 1.00 0.43 H new ATOM 0 HB2 ASN A 8 3.393 -2.672 7.200 1.00 0.46 H new ATOM 0 HB3 ASN A 8 4.824 -3.680 7.108 1.00 0.46 H new ATOM 0 HD21 ASN A 8 1.756 -4.789 9.582 1.00 0.57 H new ATOM 0 HD22 ASN A 8 1.660 -3.358 8.550 1.00 0.57 H new ATOM 112 N GLY A 9 5.439 -0.646 6.829 1.00 0.38 N ATOM 113 CA GLY A 9 6.365 0.091 5.929 1.00 0.42 C ATOM 114 C GLY A 9 6.105 -0.327 4.485 1.00 0.38 C ATOM 115 O GLY A 9 6.983 -0.816 3.805 1.00 0.49 O ATOM 0 H GLY A 9 4.446 -0.485 6.658 1.00 0.38 H new ATOM 0 HA2 GLY A 9 6.220 1.166 6.040 1.00 0.42 H new ATOM 0 HA3 GLY A 9 7.399 -0.121 6.200 1.00 0.42 H new ATOM 119 N GLY A 10 4.907 -0.142 4.009 1.00 0.37 N ATOM 120 CA GLY A 10 4.599 -0.533 2.608 1.00 0.42 C ATOM 121 C GLY A 10 4.675 0.699 1.712 1.00 0.37 C ATOM 122 O GLY A 10 4.676 1.820 2.183 1.00 0.44 O ATOM 0 H GLY A 10 4.129 0.263 4.529 1.00 0.37 H new ATOM 0 HA2 GLY A 10 5.305 -1.290 2.266 1.00 0.42 H new ATOM 0 HA3 GLY A 10 3.605 -0.976 2.552 1.00 0.42 H new ATOM 126 N VAL A 11 4.734 0.505 0.427 1.00 0.33 N ATOM 127 CA VAL A 11 4.802 1.667 -0.496 1.00 0.34 C ATOM 128 C VAL A 11 3.408 1.928 -1.061 1.00 0.28 C ATOM 129 O VAL A 11 2.594 1.033 -1.159 1.00 0.31 O ATOM 130 CB VAL A 11 5.773 1.358 -1.638 1.00 0.43 C ATOM 131 CG1 VAL A 11 6.449 2.650 -2.101 1.00 0.76 C ATOM 132 CG2 VAL A 11 6.839 0.376 -1.147 1.00 0.57 C ATOM 0 H VAL A 11 4.738 -0.410 -0.025 1.00 0.33 H new ATOM 0 HA VAL A 11 5.154 2.548 0.040 1.00 0.34 H new ATOM 0 HB VAL A 11 5.224 0.917 -2.470 1.00 0.43 H new ATOM 0 HG11 VAL A 11 7.140 2.428 -2.914 1.00 0.76 H new ATOM 0 HG12 VAL A 11 5.692 3.352 -2.450 1.00 0.76 H new ATOM 0 HG13 VAL A 11 6.998 3.092 -1.269 1.00 0.76 H new ATOM 0 HG21 VAL A 11 7.532 0.155 -1.959 1.00 0.57 H new ATOM 0 HG22 VAL A 11 7.386 0.819 -0.314 1.00 0.57 H new ATOM 0 HG23 VAL A 11 6.360 -0.546 -0.817 1.00 0.57 H new ATOM 142 N CYS A 12 3.126 3.146 -1.430 1.00 0.30 N ATOM 143 CA CYS A 12 1.784 3.461 -1.987 1.00 0.27 C ATOM 144 C CYS A 12 1.718 2.989 -3.438 1.00 0.25 C ATOM 145 O CYS A 12 1.995 3.734 -4.357 1.00 0.38 O ATOM 146 CB CYS A 12 1.556 4.973 -1.926 1.00 0.32 C ATOM 147 SG CYS A 12 1.311 5.474 -0.204 1.00 0.39 S ATOM 0 H CYS A 12 3.768 3.936 -1.369 1.00 0.30 H new ATOM 0 HA CYS A 12 1.013 2.954 -1.406 1.00 0.27 H new ATOM 0 HB2 CYS A 12 2.411 5.498 -2.351 1.00 0.32 H new ATOM 0 HB3 CYS A 12 0.686 5.245 -2.523 1.00 0.32 H new ATOM 152 N ILE A 13 1.355 1.755 -3.651 1.00 0.24 N ATOM 153 CA ILE A 13 1.273 1.228 -5.039 1.00 0.26 C ATOM 154 C ILE A 13 -0.195 0.969 -5.396 1.00 0.26 C ATOM 155 O ILE A 13 -0.839 0.130 -4.796 1.00 0.29 O ATOM 156 CB ILE A 13 2.061 -0.081 -5.133 1.00 0.29 C ATOM 157 CG1 ILE A 13 3.325 0.019 -4.274 1.00 0.43 C ATOM 158 CG2 ILE A 13 2.459 -0.333 -6.588 1.00 0.44 C ATOM 159 CD1 ILE A 13 4.086 -1.306 -4.323 1.00 0.50 C ATOM 0 H ILE A 13 1.111 1.087 -2.920 1.00 0.24 H new ATOM 0 HA ILE A 13 1.694 1.955 -5.733 1.00 0.26 H new ATOM 0 HB ILE A 13 1.440 -0.903 -4.775 1.00 0.29 H new ATOM 0 HG12 ILE A 13 3.960 0.828 -4.636 1.00 0.43 H new ATOM 0 HG13 ILE A 13 3.059 0.259 -3.245 1.00 0.43 H new ATOM 0 HG21 ILE A 13 3.020 -1.265 -6.656 1.00 0.44 H new ATOM 0 HG22 ILE A 13 1.562 -0.404 -7.203 1.00 0.44 H new ATOM 0 HG23 ILE A 13 3.079 0.490 -6.943 1.00 0.44 H new ATOM 0 HD11 ILE A 13 4.985 -1.232 -3.711 1.00 0.50 H new ATOM 0 HD12 ILE A 13 3.451 -2.105 -3.940 1.00 0.50 H new ATOM 0 HD13 ILE A 13 4.366 -1.527 -5.353 1.00 0.50 H new ATOM 171 N PRO A 14 -0.677 1.702 -6.364 1.00 0.32 N ATOM 172 CA PRO A 14 -2.066 1.583 -6.833 1.00 0.38 C ATOM 173 C PRO A 14 -2.219 0.370 -7.750 1.00 0.34 C ATOM 174 O PRO A 14 -1.250 -0.259 -8.123 1.00 0.37 O ATOM 175 CB PRO A 14 -2.296 2.880 -7.611 1.00 0.50 C ATOM 176 CG PRO A 14 -0.895 3.396 -8.022 1.00 0.52 C ATOM 177 CD PRO A 14 0.118 2.718 -7.080 1.00 0.41 C ATOM 0 HA PRO A 14 -2.780 1.444 -6.021 1.00 0.38 H new ATOM 0 HB2 PRO A 14 -2.917 2.702 -8.489 1.00 0.50 H new ATOM 0 HB3 PRO A 14 -2.816 3.615 -6.996 1.00 0.50 H new ATOM 0 HG2 PRO A 14 -0.681 3.150 -9.062 1.00 0.52 H new ATOM 0 HG3 PRO A 14 -0.840 4.481 -7.933 1.00 0.52 H new ATOM 0 HD2 PRO A 14 0.937 2.263 -7.637 1.00 0.41 H new ATOM 0 HD3 PRO A 14 0.562 3.435 -6.390 1.00 0.41 H new ATOM 185 N ILE A 15 -3.433 0.049 -8.116 1.00 0.37 N ATOM 186 CA ILE A 15 -3.678 -1.116 -9.013 1.00 0.37 C ATOM 187 C ILE A 15 -3.165 -2.400 -8.340 1.00 0.33 C ATOM 188 O ILE A 15 -3.876 -3.025 -7.576 1.00 0.45 O ATOM 189 CB ILE A 15 -2.979 -0.890 -10.361 1.00 0.39 C ATOM 190 CG1 ILE A 15 -3.364 0.489 -10.910 1.00 0.53 C ATOM 191 CG2 ILE A 15 -3.421 -1.966 -11.355 1.00 0.49 C ATOM 192 CD1 ILE A 15 -4.715 0.403 -11.620 1.00 1.22 C ATOM 0 H ILE A 15 -4.273 0.551 -7.828 1.00 0.37 H new ATOM 0 HA ILE A 15 -4.748 -1.221 -9.194 1.00 0.37 H new ATOM 0 HB ILE A 15 -1.899 -0.943 -10.220 1.00 0.39 H new ATOM 0 HG12 ILE A 15 -3.415 1.213 -10.097 1.00 0.53 H new ATOM 0 HG13 ILE A 15 -2.600 0.841 -11.603 1.00 0.53 H new ATOM 0 HG21 ILE A 15 -2.924 -1.804 -12.311 1.00 0.49 H new ATOM 0 HG22 ILE A 15 -3.154 -2.950 -10.969 1.00 0.49 H new ATOM 0 HG23 ILE A 15 -4.501 -1.912 -11.494 1.00 0.49 H new ATOM 0 HD11 ILE A 15 -4.985 1.385 -12.009 1.00 1.22 H new ATOM 0 HD12 ILE A 15 -4.648 -0.308 -12.444 1.00 1.22 H new ATOM 0 HD13 ILE A 15 -5.476 0.070 -10.914 1.00 1.22 H new ATOM 204 N ARG A 16 -1.948 -2.799 -8.596 1.00 0.33 N ATOM 205 CA ARG A 16 -1.425 -4.034 -7.950 1.00 0.34 C ATOM 206 C ARG A 16 -0.027 -3.759 -7.404 1.00 0.31 C ATOM 207 O ARG A 16 0.515 -2.687 -7.577 1.00 0.45 O ATOM 208 CB ARG A 16 -1.359 -5.168 -8.976 1.00 0.44 C ATOM 209 CG ARG A 16 -0.667 -4.673 -10.249 1.00 0.52 C ATOM 210 CD ARG A 16 0.105 -5.828 -10.890 1.00 0.68 C ATOM 211 NE ARG A 16 1.128 -6.342 -9.933 1.00 0.97 N ATOM 212 CZ ARG A 16 1.455 -7.609 -9.944 1.00 1.23 C ATOM 213 NH1 ARG A 16 2.040 -8.122 -11.002 1.00 1.62 N ATOM 214 NH2 ARG A 16 1.197 -8.361 -8.900 1.00 1.44 N ATOM 0 H ARG A 16 -1.297 -2.325 -9.222 1.00 0.33 H new ATOM 0 HA ARG A 16 -2.088 -4.327 -7.136 1.00 0.34 H new ATOM 0 HB2 ARG A 16 -0.814 -6.016 -8.561 1.00 0.44 H new ATOM 0 HB3 ARG A 16 -2.364 -5.519 -9.210 1.00 0.44 H new ATOM 0 HG2 ARG A 16 -1.405 -4.282 -10.949 1.00 0.52 H new ATOM 0 HG3 ARG A 16 0.012 -3.854 -10.012 1.00 0.52 H new ATOM 0 HD2 ARG A 16 -0.582 -6.628 -11.167 1.00 0.68 H new ATOM 0 HD3 ARG A 16 0.588 -5.491 -11.807 1.00 0.68 H new ATOM 0 HE ARG A 16 1.572 -5.706 -9.271 1.00 0.97 H new ATOM 0 HH11 ARG A 16 2.238 -7.533 -11.811 1.00 1.62 H new ATOM 0 HH12 ARG A 16 2.297 -9.109 -11.015 1.00 1.62 H new ATOM 0 HH21 ARG A 16 0.742 -7.958 -8.081 1.00 1.44 H new ATOM 0 HH22 ARG A 16 1.451 -9.349 -8.908 1.00 1.44 H new ATOM 228 N CYS A 17 0.563 -4.714 -6.746 1.00 0.29 N ATOM 229 CA CYS A 17 1.924 -4.499 -6.191 1.00 0.29 C ATOM 230 C CYS A 17 2.781 -5.730 -6.480 1.00 0.30 C ATOM 231 O CYS A 17 2.263 -6.785 -6.780 1.00 0.35 O ATOM 232 CB CYS A 17 1.830 -4.284 -4.679 1.00 0.33 C ATOM 233 SG CYS A 17 0.096 -4.046 -4.206 1.00 0.39 S ATOM 0 H CYS A 17 0.161 -5.635 -6.569 1.00 0.29 H new ATOM 0 HA CYS A 17 2.376 -3.621 -6.652 1.00 0.29 H new ATOM 0 HB2 CYS A 17 2.247 -5.143 -4.153 1.00 0.33 H new ATOM 0 HB3 CYS A 17 2.420 -3.415 -4.388 1.00 0.33 H new ATOM 238 N PRO A 18 4.069 -5.552 -6.379 1.00 0.33 N ATOM 239 CA PRO A 18 5.039 -6.632 -6.617 1.00 0.37 C ATOM 240 C PRO A 18 5.100 -7.555 -5.400 1.00 0.32 C ATOM 241 O PRO A 18 4.614 -7.221 -4.339 1.00 0.35 O ATOM 242 CB PRO A 18 6.364 -5.890 -6.808 1.00 0.46 C ATOM 243 CG PRO A 18 6.195 -4.512 -6.123 1.00 0.46 C ATOM 244 CD PRO A 18 4.680 -4.258 -6.016 1.00 0.38 C ATOM 0 HA PRO A 18 4.787 -7.262 -7.470 1.00 0.37 H new ATOM 0 HB2 PRO A 18 7.189 -6.447 -6.363 1.00 0.46 H new ATOM 0 HB3 PRO A 18 6.594 -5.772 -7.867 1.00 0.46 H new ATOM 0 HG2 PRO A 18 6.659 -4.510 -5.137 1.00 0.46 H new ATOM 0 HG3 PRO A 18 6.679 -3.728 -6.705 1.00 0.46 H new ATOM 0 HD2 PRO A 18 4.398 -3.953 -5.008 1.00 0.38 H new ATOM 0 HD3 PRO A 18 4.361 -3.464 -6.691 1.00 0.38 H new ATOM 252 N VAL A 19 5.690 -8.709 -5.546 1.00 0.36 N ATOM 253 CA VAL A 19 5.780 -9.653 -4.397 1.00 0.34 C ATOM 254 C VAL A 19 6.640 -9.030 -3.293 1.00 0.34 C ATOM 255 O VAL A 19 7.497 -8.213 -3.567 1.00 0.41 O ATOM 256 CB VAL A 19 6.414 -10.967 -4.862 1.00 0.43 C ATOM 257 CG1 VAL A 19 5.536 -11.608 -5.938 1.00 0.53 C ATOM 258 CG2 VAL A 19 7.806 -10.692 -5.441 1.00 0.55 C ATOM 0 H VAL A 19 6.114 -9.039 -6.413 1.00 0.36 H new ATOM 0 HA VAL A 19 4.781 -9.852 -4.010 1.00 0.34 H new ATOM 0 HB VAL A 19 6.501 -11.643 -4.012 1.00 0.43 H new ATOM 0 HG11 VAL A 19 5.989 -12.543 -6.268 1.00 0.53 H new ATOM 0 HG12 VAL A 19 4.546 -11.809 -5.528 1.00 0.53 H new ATOM 0 HG13 VAL A 19 5.446 -10.929 -6.786 1.00 0.53 H new ATOM 0 HG21 VAL A 19 8.254 -11.629 -5.771 1.00 0.55 H new ATOM 0 HG22 VAL A 19 7.720 -10.013 -6.289 1.00 0.55 H new ATOM 0 HG23 VAL A 19 8.435 -10.238 -4.675 1.00 0.55 H new ATOM 268 N PRO A 20 6.383 -9.435 -2.075 1.00 0.32 N ATOM 269 CA PRO A 20 5.340 -10.426 -1.753 1.00 0.30 C ATOM 270 C PRO A 20 3.944 -9.782 -1.734 1.00 0.29 C ATOM 271 O PRO A 20 2.968 -10.432 -1.418 1.00 0.37 O ATOM 272 CB PRO A 20 5.730 -10.910 -0.352 1.00 0.36 C ATOM 273 CG PRO A 20 6.606 -9.796 0.269 1.00 0.41 C ATOM 274 CD PRO A 20 7.128 -8.940 -0.900 1.00 0.40 C ATOM 0 HA PRO A 20 5.284 -11.230 -2.487 1.00 0.30 H new ATOM 0 HB2 PRO A 20 4.844 -11.091 0.256 1.00 0.36 H new ATOM 0 HB3 PRO A 20 6.278 -11.851 -0.405 1.00 0.36 H new ATOM 0 HG2 PRO A 20 6.025 -9.189 0.964 1.00 0.41 H new ATOM 0 HG3 PRO A 20 7.433 -10.224 0.835 1.00 0.41 H new ATOM 0 HD2 PRO A 20 6.944 -7.879 -0.730 1.00 0.40 H new ATOM 0 HD3 PRO A 20 8.203 -9.059 -1.031 1.00 0.40 H new ATOM 282 N MET A 21 3.841 -8.522 -2.072 1.00 0.28 N ATOM 283 CA MET A 21 2.510 -7.850 -2.078 1.00 0.32 C ATOM 284 C MET A 21 1.914 -7.876 -0.672 1.00 0.28 C ATOM 285 O MET A 21 0.819 -8.358 -0.461 1.00 0.35 O ATOM 286 CB MET A 21 1.569 -8.574 -3.047 1.00 0.40 C ATOM 287 CG MET A 21 0.338 -7.705 -3.317 1.00 0.49 C ATOM 288 SD MET A 21 -0.198 -7.935 -5.034 1.00 0.59 S ATOM 289 CE MET A 21 -0.862 -9.609 -4.845 1.00 1.09 C ATOM 0 H MET A 21 4.625 -7.929 -2.345 1.00 0.28 H new ATOM 0 HA MET A 21 2.633 -6.816 -2.400 1.00 0.32 H new ATOM 0 HB2 MET A 21 2.088 -8.787 -3.982 1.00 0.40 H new ATOM 0 HB3 MET A 21 1.264 -9.532 -2.626 1.00 0.40 H new ATOM 0 HG2 MET A 21 -0.468 -7.974 -2.634 1.00 0.49 H new ATOM 0 HG3 MET A 21 0.573 -6.656 -3.135 1.00 0.49 H new ATOM 0 HE1 MET A 21 -1.379 -9.901 -5.759 1.00 1.09 H new ATOM 0 HE2 MET A 21 -0.045 -10.305 -4.652 1.00 1.09 H new ATOM 0 HE3 MET A 21 -1.562 -9.631 -4.010 1.00 1.09 H new ATOM 299 N ARG A 22 2.616 -7.354 0.294 1.00 0.25 N ATOM 300 CA ARG A 22 2.072 -7.346 1.678 1.00 0.25 C ATOM 301 C ARG A 22 1.278 -6.058 1.878 1.00 0.25 C ATOM 302 O ARG A 22 1.812 -5.048 2.288 1.00 0.32 O ATOM 303 CB ARG A 22 3.223 -7.406 2.684 1.00 0.28 C ATOM 304 CG ARG A 22 2.890 -8.415 3.787 1.00 0.35 C ATOM 305 CD ARG A 22 4.151 -8.725 4.599 1.00 0.45 C ATOM 306 NE ARG A 22 5.276 -9.053 3.678 1.00 0.51 N ATOM 307 CZ ARG A 22 5.645 -10.297 3.512 1.00 0.57 C ATOM 308 NH1 ARG A 22 4.767 -11.195 3.140 1.00 0.72 N ATOM 309 NH2 ARG A 22 6.894 -10.641 3.714 1.00 0.69 N ATOM 0 H ARG A 22 3.539 -6.934 0.185 1.00 0.25 H new ATOM 0 HA ARG A 22 1.426 -8.210 1.832 1.00 0.25 H new ATOM 0 HB2 ARG A 22 4.145 -7.695 2.180 1.00 0.28 H new ATOM 0 HB3 ARG A 22 3.392 -6.420 3.118 1.00 0.28 H new ATOM 0 HG2 ARG A 22 2.115 -8.013 4.440 1.00 0.35 H new ATOM 0 HG3 ARG A 22 2.494 -9.331 3.348 1.00 0.35 H new ATOM 0 HD2 ARG A 22 4.415 -7.869 5.220 1.00 0.45 H new ATOM 0 HD3 ARG A 22 3.965 -9.561 5.273 1.00 0.45 H new ATOM 0 HE ARG A 22 5.758 -8.307 3.177 1.00 0.51 H new ATOM 0 HH11 ARG A 22 3.797 -10.924 2.980 1.00 0.72 H new ATOM 0 HH12 ARG A 22 5.054 -12.165 3.010 1.00 0.72 H new ATOM 0 HH21 ARG A 22 7.576 -9.939 4.000 1.00 0.69 H new ATOM 0 HH22 ARG A 22 7.183 -11.611 3.585 1.00 0.69 H new ATOM 323 N GLN A 23 0.010 -6.081 1.577 1.00 0.26 N ATOM 324 CA GLN A 23 -0.818 -4.855 1.737 1.00 0.28 C ATOM 325 C GLN A 23 -1.047 -4.586 3.224 1.00 0.30 C ATOM 326 O GLN A 23 -1.587 -5.409 3.934 1.00 0.42 O ATOM 327 CB GLN A 23 -2.169 -5.055 1.045 1.00 0.33 C ATOM 328 CG GLN A 23 -2.424 -3.903 0.072 1.00 0.44 C ATOM 329 CD GLN A 23 -3.329 -4.383 -1.065 1.00 0.46 C ATOM 330 OE1 GLN A 23 -3.052 -4.135 -2.223 1.00 0.55 O ATOM 331 NE2 GLN A 23 -4.409 -5.062 -0.784 1.00 0.68 N ATOM 0 H GLN A 23 -0.489 -6.898 1.226 1.00 0.26 H new ATOM 0 HA GLN A 23 -0.300 -4.008 1.287 1.00 0.28 H new ATOM 0 HB2 GLN A 23 -2.178 -6.005 0.510 1.00 0.33 H new ATOM 0 HB3 GLN A 23 -2.966 -5.100 1.787 1.00 0.33 H new ATOM 0 HG2 GLN A 23 -2.891 -3.069 0.595 1.00 0.44 H new ATOM 0 HG3 GLN A 23 -1.479 -3.538 -0.331 1.00 0.44 H new ATOM 0 HE21 GLN A 23 -4.642 -5.271 0.187 1.00 0.68 H new ATOM 0 HE22 GLN A 23 -5.019 -5.384 -1.535 1.00 0.68 H new ATOM 340 N ILE A 24 -0.643 -3.441 3.697 1.00 0.31 N ATOM 341 CA ILE A 24 -0.844 -3.119 5.136 1.00 0.35 C ATOM 342 C ILE A 24 -1.512 -1.747 5.262 1.00 0.38 C ATOM 343 O ILE A 24 -1.238 -0.995 6.177 1.00 0.56 O ATOM 344 CB ILE A 24 0.511 -3.098 5.851 1.00 0.39 C ATOM 345 CG1 ILE A 24 1.418 -2.046 5.204 1.00 0.44 C ATOM 346 CG2 ILE A 24 1.167 -4.477 5.741 1.00 0.41 C ATOM 347 CD1 ILE A 24 2.588 -2.736 4.500 1.00 0.51 C ATOM 0 H ILE A 24 -0.182 -2.714 3.149 1.00 0.31 H new ATOM 0 HA ILE A 24 -1.481 -3.876 5.593 1.00 0.35 H new ATOM 0 HB ILE A 24 0.362 -2.849 6.902 1.00 0.39 H new ATOM 0 HG12 ILE A 24 0.849 -1.452 4.488 1.00 0.44 H new ATOM 0 HG13 ILE A 24 1.792 -1.358 5.963 1.00 0.44 H new ATOM 0 HG21 ILE A 24 2.131 -4.463 6.249 1.00 0.41 H new ATOM 0 HG22 ILE A 24 0.523 -5.224 6.205 1.00 0.41 H new ATOM 0 HG23 ILE A 24 1.315 -4.727 4.690 1.00 0.41 H new ATOM 0 HD11 ILE A 24 3.231 -1.985 4.041 1.00 0.51 H new ATOM 0 HD12 ILE A 24 3.163 -3.310 5.227 1.00 0.51 H new ATOM 0 HD13 ILE A 24 2.205 -3.406 3.730 1.00 0.51 H new ATOM 359 N GLY A 25 -2.386 -1.410 4.353 1.00 0.33 N ATOM 360 CA GLY A 25 -3.066 -0.088 4.427 1.00 0.37 C ATOM 361 C GLY A 25 -3.326 0.429 3.014 1.00 0.31 C ATOM 362 O GLY A 25 -3.120 -0.272 2.042 1.00 0.32 O ATOM 0 H GLY A 25 -2.658 -1.994 3.562 1.00 0.33 H new ATOM 0 HA2 GLY A 25 -4.006 -0.180 4.971 1.00 0.37 H new ATOM 0 HA3 GLY A 25 -2.448 0.621 4.977 1.00 0.37 H new ATOM 366 N THR A 26 -3.776 1.647 2.889 1.00 0.31 N ATOM 367 CA THR A 26 -4.048 2.204 1.538 1.00 0.27 C ATOM 368 C THR A 26 -3.620 3.673 1.502 1.00 0.27 C ATOM 369 O THR A 26 -3.442 4.301 2.527 1.00 0.41 O ATOM 370 CB THR A 26 -5.544 2.083 1.237 1.00 0.32 C ATOM 371 OG1 THR A 26 -6.290 2.522 2.368 1.00 0.40 O ATOM 372 CG2 THR A 26 -5.886 0.622 0.938 1.00 0.39 C ATOM 0 H THR A 26 -3.967 2.280 3.666 1.00 0.31 H new ATOM 0 HA THR A 26 -3.486 1.651 0.786 1.00 0.27 H new ATOM 0 HB THR A 26 -5.794 2.699 0.373 1.00 0.32 H new ATOM 0 HG1 THR A 26 -6.820 3.310 2.125 1.00 0.40 H new ATOM 0 HG21 THR A 26 -6.951 0.534 0.723 1.00 0.39 H new ATOM 0 HG22 THR A 26 -5.313 0.283 0.075 1.00 0.39 H new ATOM 0 HG23 THR A 26 -5.638 0.006 1.802 1.00 0.39 H new ATOM 380 N CYS A 27 -3.446 4.227 0.333 1.00 0.27 N ATOM 381 CA CYS A 27 -3.024 5.651 0.239 1.00 0.28 C ATOM 382 C CYS A 27 -4.076 6.454 -0.527 1.00 0.29 C ATOM 383 O CYS A 27 -4.706 5.954 -1.445 1.00 0.30 O ATOM 384 CB CYS A 27 -1.687 5.743 -0.499 1.00 0.30 C ATOM 385 SG CYS A 27 -0.471 4.667 0.300 1.00 0.39 S ATOM 0 H CYS A 27 -3.578 3.754 -0.561 1.00 0.27 H new ATOM 0 HA CYS A 27 -2.917 6.057 1.245 1.00 0.28 H new ATOM 0 HB2 CYS A 27 -1.816 5.451 -1.541 1.00 0.30 H new ATOM 0 HB3 CYS A 27 -1.331 6.773 -0.498 1.00 0.30 H new ATOM 390 N PHE A 28 -4.256 7.698 -0.157 1.00 0.37 N ATOM 391 CA PHE A 28 -5.255 8.566 -0.847 1.00 0.42 C ATOM 392 C PHE A 28 -6.626 7.898 -0.822 1.00 0.46 C ATOM 393 O PHE A 28 -7.350 7.915 -1.795 1.00 0.52 O ATOM 394 CB PHE A 28 -4.824 8.789 -2.298 1.00 0.40 C ATOM 395 CG PHE A 28 -3.348 9.097 -2.341 1.00 0.42 C ATOM 396 CD1 PHE A 28 -2.868 10.306 -1.823 1.00 0.64 C ATOM 397 CD2 PHE A 28 -2.457 8.172 -2.897 1.00 0.49 C ATOM 398 CE1 PHE A 28 -1.499 10.590 -1.863 1.00 0.79 C ATOM 399 CE2 PHE A 28 -1.087 8.456 -2.936 1.00 0.65 C ATOM 400 CZ PHE A 28 -0.607 9.664 -2.418 1.00 0.75 C ATOM 0 H PHE A 28 -3.747 8.152 0.602 1.00 0.37 H new ATOM 0 HA PHE A 28 -5.312 9.525 -0.332 1.00 0.42 H new ATOM 0 HB2 PHE A 28 -5.039 7.901 -2.893 1.00 0.40 H new ATOM 0 HB3 PHE A 28 -5.391 9.611 -2.735 1.00 0.40 H new ATOM 0 HD1 PHE A 28 -3.555 11.019 -1.392 1.00 0.64 H new ATOM 0 HD2 PHE A 28 -2.827 7.239 -3.296 1.00 0.49 H new ATOM 0 HE1 PHE A 28 -1.130 11.524 -1.466 1.00 0.79 H new ATOM 0 HE2 PHE A 28 -0.400 7.742 -3.366 1.00 0.65 H new ATOM 0 HZ PHE A 28 0.450 9.882 -2.446 1.00 0.75 H new ATOM 410 N GLY A 29 -6.989 7.306 0.279 1.00 0.52 N ATOM 411 CA GLY A 29 -8.311 6.631 0.353 1.00 0.59 C ATOM 412 C GLY A 29 -8.118 5.153 0.025 1.00 0.55 C ATOM 413 O GLY A 29 -7.202 4.521 0.513 1.00 0.57 O ATOM 0 H GLY A 29 -6.428 7.260 1.130 1.00 0.52 H new ATOM 0 HA2 GLY A 29 -8.740 6.745 1.349 1.00 0.59 H new ATOM 0 HA3 GLY A 29 -9.009 7.087 -0.349 1.00 0.59 H new ATOM 417 N ARG A 30 -8.964 4.593 -0.797 1.00 0.56 N ATOM 418 CA ARG A 30 -8.809 3.154 -1.143 1.00 0.58 C ATOM 419 C ARG A 30 -8.320 2.919 -2.598 1.00 0.53 C ATOM 420 O ARG A 30 -8.317 1.784 -3.027 1.00 0.59 O ATOM 421 CB ARG A 30 -10.158 2.454 -0.965 1.00 0.74 C ATOM 422 CG ARG A 30 -10.828 2.936 0.325 1.00 0.86 C ATOM 423 CD ARG A 30 -9.900 2.689 1.518 1.00 0.85 C ATOM 424 NE ARG A 30 -9.622 1.230 1.650 1.00 0.94 N ATOM 425 CZ ARG A 30 -9.406 0.718 2.833 1.00 0.96 C ATOM 426 NH1 ARG A 30 -8.269 0.944 3.443 1.00 1.00 N ATOM 427 NH2 ARG A 30 -10.330 -0.015 3.406 1.00 1.16 N ATOM 0 H ARG A 30 -9.750 5.067 -1.241 1.00 0.56 H new ATOM 0 HA ARG A 30 -8.048 2.748 -0.476 1.00 0.58 H new ATOM 0 HB2 ARG A 30 -10.802 2.663 -1.820 1.00 0.74 H new ATOM 0 HB3 ARG A 30 -10.015 1.374 -0.930 1.00 0.74 H new ATOM 0 HG2 ARG A 30 -11.062 3.998 0.249 1.00 0.86 H new ATOM 0 HG3 ARG A 30 -11.772 2.411 0.473 1.00 0.86 H new ATOM 0 HD2 ARG A 30 -8.967 3.235 1.383 1.00 0.85 H new ATOM 0 HD3 ARG A 30 -10.360 3.065 2.432 1.00 0.85 H new ATOM 0 HE ARG A 30 -9.601 0.635 0.822 1.00 0.94 H new ATOM 0 HH11 ARG A 30 -7.555 1.518 2.995 1.00 1.00 H new ATOM 0 HH12 ARG A 30 -8.098 0.546 4.366 1.00 1.00 H new ATOM 0 HH21 ARG A 30 -11.215 -0.185 2.929 1.00 1.16 H new ATOM 0 HH22 ARG A 30 -10.164 -0.416 4.329 1.00 1.16 H new ATOM 441 N PRO A 31 -7.912 3.943 -3.337 1.00 0.47 N ATOM 442 CA PRO A 31 -7.436 3.733 -4.717 1.00 0.48 C ATOM 443 C PRO A 31 -6.014 3.169 -4.702 1.00 0.39 C ATOM 444 O PRO A 31 -5.707 2.214 -5.387 1.00 0.51 O ATOM 445 CB PRO A 31 -7.464 5.130 -5.339 1.00 0.50 C ATOM 446 CG PRO A 31 -7.401 6.127 -4.163 1.00 0.47 C ATOM 447 CD PRO A 31 -7.875 5.361 -2.914 1.00 0.48 C ATOM 0 HA PRO A 31 -8.045 3.022 -5.275 1.00 0.48 H new ATOM 0 HB2 PRO A 31 -6.621 5.272 -6.015 1.00 0.50 H new ATOM 0 HB3 PRO A 31 -8.371 5.277 -5.925 1.00 0.50 H new ATOM 0 HG2 PRO A 31 -6.387 6.502 -4.026 1.00 0.47 H new ATOM 0 HG3 PRO A 31 -8.037 6.991 -4.353 1.00 0.47 H new ATOM 0 HD2 PRO A 31 -7.193 5.507 -2.077 1.00 0.48 H new ATOM 0 HD3 PRO A 31 -8.857 5.703 -2.588 1.00 0.48 H new ATOM 455 N VAL A 32 -5.142 3.747 -3.921 1.00 0.28 N ATOM 456 CA VAL A 32 -3.752 3.232 -3.863 1.00 0.24 C ATOM 457 C VAL A 32 -3.624 2.337 -2.632 1.00 0.22 C ATOM 458 O VAL A 32 -4.290 2.544 -1.639 1.00 0.29 O ATOM 459 CB VAL A 32 -2.781 4.410 -3.768 1.00 0.26 C ATOM 460 CG1 VAL A 32 -1.341 3.898 -3.778 1.00 0.38 C ATOM 461 CG2 VAL A 32 -2.995 5.335 -4.970 1.00 0.37 C ATOM 0 H VAL A 32 -5.335 4.551 -3.324 1.00 0.28 H new ATOM 0 HA VAL A 32 -3.516 2.658 -4.759 1.00 0.24 H new ATOM 0 HB VAL A 32 -2.963 4.954 -2.841 1.00 0.26 H new ATOM 0 HG11 VAL A 32 -0.654 4.742 -3.710 1.00 0.38 H new ATOM 0 HG12 VAL A 32 -1.185 3.234 -2.928 1.00 0.38 H new ATOM 0 HG13 VAL A 32 -1.155 3.353 -4.703 1.00 0.38 H new ATOM 0 HG21 VAL A 32 -2.306 6.177 -4.908 1.00 0.37 H new ATOM 0 HG22 VAL A 32 -2.811 4.783 -5.892 1.00 0.37 H new ATOM 0 HG23 VAL A 32 -4.020 5.705 -4.967 1.00 0.37 H new ATOM 471 N LYS A 33 -2.792 1.336 -2.686 1.00 0.25 N ATOM 472 CA LYS A 33 -2.654 0.432 -1.513 1.00 0.26 C ATOM 473 C LYS A 33 -1.222 0.479 -0.984 1.00 0.25 C ATOM 474 O LYS A 33 -0.289 0.744 -1.713 1.00 0.33 O ATOM 475 CB LYS A 33 -2.986 -0.999 -1.934 1.00 0.29 C ATOM 476 CG LYS A 33 -4.443 -1.071 -2.402 1.00 0.34 C ATOM 477 CD LYS A 33 -4.509 -0.872 -3.919 1.00 0.41 C ATOM 478 CE LYS A 33 -4.552 -2.236 -4.613 1.00 0.48 C ATOM 479 NZ LYS A 33 -3.176 -2.802 -4.688 1.00 0.61 N ATOM 0 H LYS A 33 -2.205 1.106 -3.487 1.00 0.25 H new ATOM 0 HA LYS A 33 -3.339 0.757 -0.730 1.00 0.26 H new ATOM 0 HB2 LYS A 33 -2.320 -1.317 -2.736 1.00 0.29 H new ATOM 0 HB3 LYS A 33 -2.828 -1.681 -1.099 1.00 0.29 H new ATOM 0 HG2 LYS A 33 -4.874 -2.035 -2.133 1.00 0.34 H new ATOM 0 HG3 LYS A 33 -5.035 -0.306 -1.899 1.00 0.34 H new ATOM 0 HD2 LYS A 33 -5.393 -0.291 -4.182 1.00 0.41 H new ATOM 0 HD3 LYS A 33 -3.642 -0.306 -4.260 1.00 0.41 H new ATOM 0 HE2 LYS A 33 -5.206 -2.914 -4.064 1.00 0.48 H new ATOM 0 HE3 LYS A 33 -4.969 -2.133 -5.615 1.00 0.48 H new ATOM 0 HZ1 LYS A 33 -3.108 -3.443 -5.504 1.00 0.61 H new ATOM 0 HZ2 LYS A 33 -2.488 -2.029 -4.797 1.00 0.61 H new ATOM 0 HZ3 LYS A 33 -2.969 -3.329 -3.816 1.00 0.61 H new ATOM 493 N CYS A 34 -1.043 0.209 0.278 1.00 0.25 N ATOM 494 CA CYS A 34 0.326 0.219 0.858 1.00 0.27 C ATOM 495 C CYS A 34 0.878 -1.202 0.822 1.00 0.25 C ATOM 496 O CYS A 34 0.768 -1.944 1.777 1.00 0.30 O ATOM 497 CB CYS A 34 0.266 0.706 2.307 1.00 0.32 C ATOM 498 SG CYS A 34 -0.629 2.277 2.375 1.00 0.35 S ATOM 0 H CYS A 34 -1.790 -0.019 0.935 1.00 0.25 H new ATOM 0 HA CYS A 34 0.969 0.886 0.284 1.00 0.27 H new ATOM 0 HB2 CYS A 34 -0.231 -0.036 2.932 1.00 0.32 H new ATOM 0 HB3 CYS A 34 1.274 0.831 2.702 1.00 0.32 H new ATOM 503 N CYS A 35 1.455 -1.598 -0.276 1.00 0.25 N ATOM 504 CA CYS A 35 1.993 -2.981 -0.368 1.00 0.24 C ATOM 505 C CYS A 35 3.470 -2.996 0.020 1.00 0.22 C ATOM 506 O CYS A 35 4.241 -2.155 -0.397 1.00 0.27 O ATOM 507 CB CYS A 35 1.847 -3.492 -1.801 1.00 0.29 C ATOM 508 SG CYS A 35 0.189 -3.107 -2.419 1.00 0.36 S ATOM 0 H CYS A 35 1.577 -1.026 -1.111 1.00 0.25 H new ATOM 0 HA CYS A 35 1.434 -3.623 0.313 1.00 0.24 H new ATOM 0 HB2 CYS A 35 2.600 -3.031 -2.440 1.00 0.29 H new ATOM 0 HB3 CYS A 35 2.017 -4.568 -1.833 1.00 0.29 H new ATOM 513 N ARG A 36 3.867 -3.957 0.803 1.00 0.23 N ATOM 514 CA ARG A 36 5.292 -4.051 1.212 1.00 0.24 C ATOM 515 C ARG A 36 6.021 -4.949 0.214 1.00 0.27 C ATOM 516 O ARG A 36 5.520 -5.986 -0.173 1.00 0.33 O ATOM 517 CB ARG A 36 5.381 -4.668 2.611 1.00 0.28 C ATOM 518 CG ARG A 36 6.555 -4.052 3.374 1.00 0.40 C ATOM 519 CD ARG A 36 6.184 -3.907 4.853 1.00 0.47 C ATOM 520 NE ARG A 36 5.706 -5.216 5.381 1.00 0.57 N ATOM 521 CZ ARG A 36 6.509 -5.964 6.093 1.00 0.73 C ATOM 522 NH1 ARG A 36 7.408 -6.703 5.497 1.00 0.67 N ATOM 523 NH2 ARG A 36 6.413 -5.973 7.399 1.00 1.13 N ATOM 0 H ARG A 36 3.261 -4.686 1.179 1.00 0.23 H new ATOM 0 HA ARG A 36 5.745 -3.060 1.228 1.00 0.24 H new ATOM 0 HB2 ARG A 36 4.452 -4.496 3.154 1.00 0.28 H new ATOM 0 HB3 ARG A 36 5.511 -5.748 2.535 1.00 0.28 H new ATOM 0 HG2 ARG A 36 7.440 -4.680 3.270 1.00 0.40 H new ATOM 0 HG3 ARG A 36 6.805 -3.078 2.954 1.00 0.40 H new ATOM 0 HD2 ARG A 36 7.049 -3.568 5.423 1.00 0.47 H new ATOM 0 HD3 ARG A 36 5.408 -3.151 4.971 1.00 0.47 H new ATOM 0 HE ARG A 36 4.754 -5.528 5.188 1.00 0.57 H new ATOM 0 HH11 ARG A 36 7.482 -6.695 4.480 1.00 0.67 H new ATOM 0 HH12 ARG A 36 8.036 -7.287 6.049 1.00 0.67 H new ATOM 0 HH21 ARG A 36 5.711 -5.396 7.863 1.00 1.13 H new ATOM 0 HH22 ARG A 36 7.040 -6.557 7.952 1.00 1.13 H new ATOM 537 N SER A 37 7.195 -4.567 -0.205 1.00 0.35 N ATOM 538 CA SER A 37 7.945 -5.410 -1.176 1.00 0.41 C ATOM 539 C SER A 37 8.892 -6.347 -0.418 1.00 0.39 C ATOM 540 O SER A 37 9.874 -6.819 -0.955 1.00 0.53 O ATOM 541 CB SER A 37 8.751 -4.507 -2.105 1.00 0.61 C ATOM 542 OG SER A 37 8.361 -3.156 -1.892 1.00 0.84 O ATOM 0 H SER A 37 7.666 -3.709 0.082 1.00 0.35 H new ATOM 0 HA SER A 37 7.245 -6.006 -1.762 1.00 0.41 H new ATOM 0 HB2 SER A 37 9.817 -4.626 -1.913 1.00 0.61 H new ATOM 0 HB3 SER A 37 8.581 -4.788 -3.144 1.00 0.61 H new ATOM 0 HG SER A 37 8.876 -2.570 -2.485 1.00 0.84 H new ATOM 548 N TRP A 38 8.603 -6.623 0.824 1.00 0.38 N ATOM 549 CA TRP A 38 9.473 -7.526 1.617 1.00 0.47 C ATOM 550 C TRP A 38 8.671 -8.028 2.811 1.00 0.49 C ATOM 551 O TRP A 38 9.215 -8.778 3.602 1.00 0.65 O ATOM 552 CB TRP A 38 10.709 -6.766 2.108 1.00 0.61 C ATOM 553 CG TRP A 38 10.308 -5.418 2.622 1.00 0.62 C ATOM 554 CD1 TRP A 38 10.060 -4.334 1.851 1.00 0.66 C ATOM 555 CD2 TRP A 38 10.114 -4.992 4.001 1.00 0.70 C ATOM 556 NE1 TRP A 38 9.718 -3.273 2.670 1.00 0.73 N ATOM 557 CE2 TRP A 38 9.739 -3.628 4.003 1.00 0.74 C ATOM 558 CE3 TRP A 38 10.223 -5.651 5.238 1.00 0.80 C ATOM 559 CZ2 TRP A 38 9.481 -2.942 5.190 1.00 0.84 C ATOM 560 CZ3 TRP A 38 9.965 -4.964 6.435 1.00 0.91 C ATOM 561 CH2 TRP A 38 9.595 -3.612 6.411 1.00 0.91 C ATOM 562 OXT TRP A 38 7.518 -7.646 2.914 1.00 0.48 O ATOM 0 H TRP A 38 7.793 -6.256 1.325 1.00 0.38 H new ATOM 0 HA TRP A 38 9.803 -8.363 1.002 1.00 0.47 H new ATOM 0 HB2 TRP A 38 11.205 -7.332 2.896 1.00 0.61 H new ATOM 0 HB3 TRP A 38 11.426 -6.656 1.294 1.00 0.61 H new ATOM 0 HD1 TRP A 38 10.119 -4.302 0.773 1.00 0.66 H new ATOM 0 HE1 TRP A 38 9.479 -2.342 2.330 1.00 0.73 H new ATOM 0 HE3 TRP A 38 10.507 -6.693 5.268 1.00 0.80 H new ATOM 0 HZ2 TRP A 38 9.195 -1.901 5.165 1.00 0.84 H new ATOM 0 HZ3 TRP A 38 10.052 -5.480 7.380 1.00 0.91 H new ATOM 0 HH2 TRP A 38 9.398 -3.089 7.335 1.00 0.91 H new