USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=3 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= -0.184 K(o=-0.18,f=-3.7!) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= 1.03 K(o=1,f=-5.3!) USER MOD Single : A 26 THR OG1 : rot -120:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -143:sc= 2.18 (180deg=0.44) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N CYS A 5 4.285 4.622 2.225 1.00 0.47 N ATOM 58 CA CYS A 5 3.146 4.415 3.156 1.00 0.41 C ATOM 59 C CYS A 5 3.687 4.335 4.583 1.00 0.43 C ATOM 60 O CYS A 5 4.380 3.404 4.945 1.00 0.46 O ATOM 61 CB CYS A 5 2.425 3.115 2.797 1.00 0.40 C ATOM 62 SG CYS A 5 0.891 2.997 3.750 1.00 0.50 S ATOM 0 HA CYS A 5 2.441 5.243 3.078 1.00 0.41 H new ATOM 0 HB2 CYS A 5 2.206 3.090 1.730 1.00 0.40 H new ATOM 0 HB3 CYS A 5 3.066 2.260 3.011 1.00 0.40 H new ATOM 67 N GLY A 6 3.388 5.312 5.395 1.00 0.55 N ATOM 68 CA GLY A 6 3.897 5.307 6.796 1.00 0.61 C ATOM 69 C GLY A 6 3.093 4.336 7.670 1.00 0.57 C ATOM 70 O GLY A 6 3.385 4.169 8.838 1.00 0.81 O ATOM 0 H GLY A 6 2.811 6.116 5.148 1.00 0.55 H new ATOM 0 HA2 GLY A 6 4.949 5.022 6.803 1.00 0.61 H new ATOM 0 HA3 GLY A 6 3.836 6.312 7.212 1.00 0.61 H new ATOM 74 N ARG A 7 2.085 3.698 7.133 1.00 0.55 N ATOM 75 CA ARG A 7 1.284 2.752 7.960 1.00 0.58 C ATOM 76 C ARG A 7 2.194 1.656 8.513 1.00 0.52 C ATOM 77 O ARG A 7 2.321 1.489 9.709 1.00 0.66 O ATOM 78 CB ARG A 7 0.194 2.114 7.098 1.00 0.62 C ATOM 79 CG ARG A 7 -1.096 2.927 7.225 1.00 0.75 C ATOM 80 CD ARG A 7 -2.215 2.028 7.757 1.00 0.97 C ATOM 81 NE ARG A 7 -2.093 1.901 9.236 1.00 1.17 N ATOM 82 CZ ARG A 7 -1.349 0.956 9.749 1.00 1.26 C ATOM 83 NH1 ARG A 7 -1.630 -0.300 9.505 1.00 1.66 N ATOM 84 NH2 ARG A 7 -0.324 1.270 10.502 1.00 1.34 N ATOM 0 H ARG A 7 1.785 3.792 6.163 1.00 0.55 H new ATOM 0 HA ARG A 7 0.826 3.297 8.785 1.00 0.58 H new ATOM 0 HB2 ARG A 7 0.513 2.078 6.056 1.00 0.62 H new ATOM 0 HB3 ARG A 7 0.021 1.085 7.414 1.00 0.62 H new ATOM 0 HG2 ARG A 7 -0.942 3.771 7.898 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -1.376 3.339 6.255 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -3.187 2.447 7.497 1.00 0.97 H new ATOM 0 HD3 ARG A 7 -2.157 1.044 7.291 1.00 0.97 H new ATOM 0 HE ARG A 7 -2.589 2.550 9.847 1.00 1.17 H new ATOM 0 HH11 ARG A 7 -2.428 -0.539 8.916 1.00 1.66 H new ATOM 0 HH12 ARG A 7 -1.051 -1.039 9.904 1.00 1.66 H new ATOM 0 HH21 ARG A 7 -0.108 2.250 10.687 1.00 1.34 H new ATOM 0 HH22 ARG A 7 0.258 0.535 10.903 1.00 1.34 H new ATOM 98 N ASN A 8 2.822 0.902 7.657 1.00 0.45 N ATOM 99 CA ASN A 8 3.715 -0.184 8.147 1.00 0.48 C ATOM 100 C ASN A 8 5.035 -0.141 7.383 1.00 0.48 C ATOM 101 O ASN A 8 5.623 -1.164 7.094 1.00 0.59 O ATOM 102 CB ASN A 8 3.046 -1.540 7.924 1.00 0.54 C ATOM 103 CG ASN A 8 1.876 -1.699 8.897 1.00 0.62 C ATOM 104 OD1 ASN A 8 0.740 -1.457 8.543 1.00 0.89 O ATOM 105 ND2 ASN A 8 2.107 -2.095 10.119 1.00 1.26 N ATOM 0 H ASN A 8 2.757 0.989 6.643 1.00 0.45 H new ATOM 0 HA ASN A 8 3.903 -0.043 9.211 1.00 0.48 H new ATOM 0 HB2 ASN A 8 2.691 -1.618 6.896 1.00 0.54 H new ATOM 0 HB3 ASN A 8 3.768 -2.343 8.073 1.00 0.54 H new ATOM 0 HD21 ASN A 8 1.334 -2.201 10.776 1.00 1.26 H new ATOM 0 HD22 ASN A 8 3.061 -2.299 10.417 1.00 1.26 H new ATOM 112 N GLY A 9 5.505 1.030 7.054 1.00 0.46 N ATOM 113 CA GLY A 9 6.790 1.132 6.309 1.00 0.53 C ATOM 114 C GLY A 9 6.656 0.420 4.963 1.00 0.49 C ATOM 115 O GLY A 9 7.378 -0.510 4.672 1.00 0.69 O ATOM 0 H GLY A 9 5.055 1.920 7.269 1.00 0.46 H new ATOM 0 HA2 GLY A 9 7.051 2.179 6.154 1.00 0.53 H new ATOM 0 HA3 GLY A 9 7.596 0.685 6.890 1.00 0.53 H new ATOM 119 N GLY A 10 5.740 0.847 4.141 1.00 0.40 N ATOM 120 CA GLY A 10 5.570 0.189 2.817 1.00 0.39 C ATOM 121 C GLY A 10 5.478 1.259 1.734 1.00 0.38 C ATOM 122 O GLY A 10 5.757 2.415 1.971 1.00 0.48 O ATOM 0 H GLY A 10 5.103 1.621 4.328 1.00 0.40 H new ATOM 0 HA2 GLY A 10 6.410 -0.476 2.617 1.00 0.39 H new ATOM 0 HA3 GLY A 10 4.670 -0.425 2.816 1.00 0.39 H new ATOM 126 N VAL A 11 5.085 0.889 0.548 1.00 0.36 N ATOM 127 CA VAL A 11 4.976 1.898 -0.541 1.00 0.36 C ATOM 128 C VAL A 11 3.524 1.982 -1.007 1.00 0.34 C ATOM 129 O VAL A 11 2.781 1.023 -0.930 1.00 0.44 O ATOM 130 CB VAL A 11 5.868 1.493 -1.717 1.00 0.41 C ATOM 131 CG1 VAL A 11 7.321 1.860 -1.406 1.00 0.73 C ATOM 132 CG2 VAL A 11 5.763 -0.017 -1.950 1.00 0.79 C ATOM 0 H VAL A 11 4.835 -0.065 0.286 1.00 0.36 H new ATOM 0 HA VAL A 11 5.299 2.870 -0.167 1.00 0.36 H new ATOM 0 HB VAL A 11 5.542 2.020 -2.614 1.00 0.41 H new ATOM 0 HG11 VAL A 11 7.956 1.572 -2.243 1.00 0.73 H new ATOM 0 HG12 VAL A 11 7.398 2.935 -1.245 1.00 0.73 H new ATOM 0 HG13 VAL A 11 7.645 1.335 -0.507 1.00 0.73 H new ATOM 0 HG21 VAL A 11 6.400 -0.301 -2.788 1.00 0.79 H new ATOM 0 HG22 VAL A 11 6.085 -0.547 -1.054 1.00 0.79 H new ATOM 0 HG23 VAL A 11 4.729 -0.279 -2.174 1.00 0.79 H new ATOM 142 N CYS A 12 3.117 3.121 -1.487 1.00 0.34 N ATOM 143 CA CYS A 12 1.716 3.273 -1.960 1.00 0.33 C ATOM 144 C CYS A 12 1.656 2.944 -3.449 1.00 0.33 C ATOM 145 O CYS A 12 1.959 3.768 -4.288 1.00 0.42 O ATOM 146 CB CYS A 12 1.257 4.713 -1.739 1.00 0.38 C ATOM 147 SG CYS A 12 1.001 5.000 0.029 1.00 0.42 S ATOM 0 H CYS A 12 3.696 3.956 -1.572 1.00 0.34 H new ATOM 0 HA CYS A 12 1.064 2.597 -1.406 1.00 0.33 H new ATOM 0 HB2 CYS A 12 2.003 5.407 -2.127 1.00 0.38 H new ATOM 0 HB3 CYS A 12 0.333 4.899 -2.286 1.00 0.38 H new ATOM 152 N ILE A 13 1.271 1.746 -3.783 1.00 0.33 N ATOM 153 CA ILE A 13 1.193 1.361 -5.214 1.00 0.36 C ATOM 154 C ILE A 13 -0.265 1.443 -5.674 1.00 0.36 C ATOM 155 O ILE A 13 -1.143 0.884 -5.046 1.00 0.36 O ATOM 156 CB ILE A 13 1.710 -0.072 -5.368 1.00 0.38 C ATOM 157 CG1 ILE A 13 2.935 -0.257 -4.470 1.00 0.48 C ATOM 158 CG2 ILE A 13 2.101 -0.334 -6.823 1.00 0.60 C ATOM 159 CD1 ILE A 13 3.631 -1.572 -4.817 1.00 0.49 C ATOM 0 H ILE A 13 1.006 1.015 -3.123 1.00 0.33 H new ATOM 0 HA ILE A 13 1.799 2.033 -5.822 1.00 0.36 H new ATOM 0 HB ILE A 13 0.927 -0.773 -5.080 1.00 0.38 H new ATOM 0 HG12 ILE A 13 3.624 0.577 -4.602 1.00 0.48 H new ATOM 0 HG13 ILE A 13 2.634 -0.259 -3.422 1.00 0.48 H new ATOM 0 HG21 ILE A 13 2.468 -1.356 -6.923 1.00 0.60 H new ATOM 0 HG22 ILE A 13 1.230 -0.197 -7.464 1.00 0.60 H new ATOM 0 HG23 ILE A 13 2.884 0.363 -7.120 1.00 0.60 H new ATOM 0 HD11 ILE A 13 4.503 -1.702 -4.176 1.00 0.49 H new ATOM 0 HD12 ILE A 13 2.940 -2.401 -4.662 1.00 0.49 H new ATOM 0 HD13 ILE A 13 3.947 -1.552 -5.860 1.00 0.49 H new ATOM 171 N PRO A 14 -0.480 2.147 -6.753 1.00 0.41 N ATOM 172 CA PRO A 14 -1.825 2.328 -7.322 1.00 0.45 C ATOM 173 C PRO A 14 -2.256 1.065 -8.066 1.00 0.42 C ATOM 174 O PRO A 14 -1.444 0.220 -8.385 1.00 0.43 O ATOM 175 CB PRO A 14 -1.654 3.505 -8.287 1.00 0.53 C ATOM 176 CG PRO A 14 -0.148 3.566 -8.637 1.00 0.55 C ATOM 177 CD PRO A 14 0.594 2.824 -7.509 1.00 0.48 C ATOM 0 HA PRO A 14 -2.591 2.515 -6.569 1.00 0.45 H new ATOM 0 HB2 PRO A 14 -2.256 3.362 -9.184 1.00 0.53 H new ATOM 0 HB3 PRO A 14 -1.984 4.436 -7.826 1.00 0.53 H new ATOM 0 HG2 PRO A 14 0.045 3.097 -9.602 1.00 0.55 H new ATOM 0 HG3 PRO A 14 0.192 4.599 -8.711 1.00 0.55 H new ATOM 0 HD2 PRO A 14 1.312 2.108 -7.908 1.00 0.48 H new ATOM 0 HD3 PRO A 14 1.151 3.515 -6.877 1.00 0.48 H new ATOM 185 N ILE A 15 -3.526 0.935 -8.340 1.00 0.46 N ATOM 186 CA ILE A 15 -4.028 -0.270 -9.060 1.00 0.47 C ATOM 187 C ILE A 15 -3.735 -1.523 -8.222 1.00 0.43 C ATOM 188 O ILE A 15 -4.504 -1.879 -7.350 1.00 0.47 O ATOM 189 CB ILE A 15 -3.360 -0.366 -10.438 1.00 0.51 C ATOM 190 CG1 ILE A 15 -3.554 0.955 -11.189 1.00 0.59 C ATOM 191 CG2 ILE A 15 -3.995 -1.502 -11.243 1.00 0.58 C ATOM 192 CD1 ILE A 15 -5.038 1.154 -11.505 1.00 0.73 C ATOM 0 H ILE A 15 -4.243 1.618 -8.094 1.00 0.46 H new ATOM 0 HA ILE A 15 -5.105 -0.191 -9.206 1.00 0.47 H new ATOM 0 HB ILE A 15 -2.296 -0.565 -10.309 1.00 0.51 H new ATOM 0 HG12 ILE A 15 -3.186 1.785 -10.586 1.00 0.59 H new ATOM 0 HG13 ILE A 15 -2.973 0.949 -12.111 1.00 0.59 H new ATOM 0 HG21 ILE A 15 -3.517 -1.566 -12.221 1.00 0.58 H new ATOM 0 HG22 ILE A 15 -3.861 -2.444 -10.711 1.00 0.58 H new ATOM 0 HG23 ILE A 15 -5.060 -1.306 -11.371 1.00 0.58 H new ATOM 0 HD11 ILE A 15 -5.173 2.094 -12.039 1.00 0.73 H new ATOM 0 HD12 ILE A 15 -5.392 0.330 -12.125 1.00 0.73 H new ATOM 0 HD13 ILE A 15 -5.608 1.179 -10.576 1.00 0.73 H new ATOM 204 N ARG A 16 -2.636 -2.191 -8.458 1.00 0.41 N ATOM 205 CA ARG A 16 -2.322 -3.403 -7.655 1.00 0.40 C ATOM 206 C ARG A 16 -0.809 -3.528 -7.506 1.00 0.41 C ATOM 207 O ARG A 16 -0.051 -2.888 -8.206 1.00 0.57 O ATOM 208 CB ARG A 16 -2.869 -4.649 -8.356 1.00 0.47 C ATOM 209 CG ARG A 16 -2.448 -4.639 -9.827 1.00 0.55 C ATOM 210 CD ARG A 16 -2.029 -6.049 -10.255 1.00 0.99 C ATOM 211 NE ARG A 16 -2.755 -7.065 -9.440 1.00 0.84 N ATOM 212 CZ ARG A 16 -2.113 -8.109 -8.980 1.00 0.88 C ATOM 213 NH1 ARG A 16 -1.908 -9.142 -9.760 1.00 1.46 N ATOM 214 NH2 ARG A 16 -1.669 -8.111 -7.748 1.00 0.89 N ATOM 0 H ARG A 16 -1.947 -1.949 -9.170 1.00 0.41 H new ATOM 0 HA ARG A 16 -2.784 -3.314 -6.672 1.00 0.40 H new ATOM 0 HB2 ARG A 16 -2.494 -5.548 -7.866 1.00 0.47 H new ATOM 0 HB3 ARG A 16 -3.956 -4.674 -8.279 1.00 0.47 H new ATOM 0 HG2 ARG A 16 -3.273 -4.290 -10.449 1.00 0.55 H new ATOM 0 HG3 ARG A 16 -1.622 -3.944 -9.974 1.00 0.55 H new ATOM 0 HD2 ARG A 16 -2.246 -6.197 -11.313 1.00 0.99 H new ATOM 0 HD3 ARG A 16 -0.953 -6.171 -10.130 1.00 0.99 H new ATOM 0 HE ARG A 16 -3.749 -6.947 -9.242 1.00 0.84 H new ATOM 0 HH11 ARG A 16 -2.248 -9.130 -10.722 1.00 1.46 H new ATOM 0 HH12 ARG A 16 -1.408 -9.957 -9.406 1.00 1.46 H new ATOM 0 HH21 ARG A 16 -1.824 -7.300 -7.149 1.00 0.89 H new ATOM 0 HH22 ARG A 16 -1.169 -8.923 -7.388 1.00 0.89 H new ATOM 228 N CYS A 17 -0.364 -4.349 -6.600 1.00 0.38 N ATOM 229 CA CYS A 17 1.100 -4.522 -6.404 1.00 0.41 C ATOM 230 C CYS A 17 1.509 -5.909 -6.897 1.00 0.46 C ATOM 231 O CYS A 17 0.671 -6.771 -7.075 1.00 0.49 O ATOM 232 CB CYS A 17 1.426 -4.393 -4.916 1.00 0.43 C ATOM 233 SG CYS A 17 0.298 -3.200 -4.153 1.00 0.42 S ATOM 0 H CYS A 17 -0.953 -4.910 -5.984 1.00 0.38 H new ATOM 0 HA CYS A 17 1.643 -3.760 -6.963 1.00 0.41 H new ATOM 0 HB2 CYS A 17 1.332 -5.363 -4.427 1.00 0.43 H new ATOM 0 HB3 CYS A 17 2.458 -4.068 -4.786 1.00 0.43 H new ATOM 238 N PRO A 18 2.787 -6.085 -7.098 1.00 0.51 N ATOM 239 CA PRO A 18 3.346 -7.363 -7.567 1.00 0.58 C ATOM 240 C PRO A 18 3.393 -8.369 -6.417 1.00 0.51 C ATOM 241 O PRO A 18 3.345 -8.002 -5.261 1.00 0.48 O ATOM 242 CB PRO A 18 4.755 -6.991 -8.034 1.00 0.69 C ATOM 243 CG PRO A 18 5.123 -5.676 -7.306 1.00 0.69 C ATOM 244 CD PRO A 18 3.794 -5.028 -6.874 1.00 0.58 C ATOM 0 HA PRO A 18 2.757 -7.830 -8.356 1.00 0.58 H new ATOM 0 HB2 PRO A 18 5.466 -7.781 -7.792 1.00 0.69 H new ATOM 0 HB3 PRO A 18 4.783 -6.857 -9.115 1.00 0.69 H new ATOM 0 HG2 PRO A 18 5.756 -5.875 -6.442 1.00 0.69 H new ATOM 0 HG3 PRO A 18 5.682 -5.012 -7.965 1.00 0.69 H new ATOM 0 HD2 PRO A 18 3.822 -4.720 -5.829 1.00 0.58 H new ATOM 0 HD3 PRO A 18 3.575 -4.138 -7.463 1.00 0.58 H new ATOM 252 N VAL A 19 3.483 -9.632 -6.728 1.00 0.55 N ATOM 253 CA VAL A 19 3.528 -10.662 -5.654 1.00 0.54 C ATOM 254 C VAL A 19 4.809 -10.485 -4.835 1.00 0.53 C ATOM 255 O VAL A 19 5.799 -9.996 -5.340 1.00 0.59 O ATOM 256 CB VAL A 19 3.504 -12.057 -6.284 1.00 0.65 C ATOM 257 CG1 VAL A 19 2.153 -12.286 -6.964 1.00 0.74 C ATOM 258 CG2 VAL A 19 4.622 -12.174 -7.324 1.00 0.77 C ATOM 0 H VAL A 19 3.527 -9.995 -7.680 1.00 0.55 H new ATOM 0 HA VAL A 19 2.663 -10.549 -5.000 1.00 0.54 H new ATOM 0 HB VAL A 19 3.654 -12.806 -5.506 1.00 0.65 H new ATOM 0 HG11 VAL A 19 2.135 -13.279 -7.413 1.00 0.74 H new ATOM 0 HG12 VAL A 19 1.356 -12.208 -6.225 1.00 0.74 H new ATOM 0 HG13 VAL A 19 2.004 -11.535 -7.740 1.00 0.74 H new ATOM 0 HG21 VAL A 19 4.601 -13.168 -7.770 1.00 0.77 H new ATOM 0 HG22 VAL A 19 4.475 -11.424 -8.102 1.00 0.77 H new ATOM 0 HG23 VAL A 19 5.586 -12.013 -6.842 1.00 0.77 H new ATOM 268 N PRO A 20 4.750 -10.889 -3.592 1.00 0.52 N ATOM 269 CA PRO A 20 3.541 -11.482 -2.991 1.00 0.50 C ATOM 270 C PRO A 20 2.503 -10.403 -2.651 1.00 0.44 C ATOM 271 O PRO A 20 1.383 -10.711 -2.299 1.00 0.47 O ATOM 272 CB PRO A 20 4.066 -12.157 -1.721 1.00 0.55 C ATOM 273 CG PRO A 20 5.398 -11.455 -1.372 1.00 0.58 C ATOM 274 CD PRO A 20 5.897 -10.787 -2.669 1.00 0.58 C ATOM 0 HA PRO A 20 3.033 -12.175 -3.662 1.00 0.50 H new ATOM 0 HB2 PRO A 20 3.350 -12.059 -0.905 1.00 0.55 H new ATOM 0 HB3 PRO A 20 4.220 -13.224 -1.884 1.00 0.55 H new ATOM 0 HG2 PRO A 20 5.251 -10.714 -0.586 1.00 0.58 H new ATOM 0 HG3 PRO A 20 6.129 -12.173 -1.000 1.00 0.58 H new ATOM 0 HD2 PRO A 20 6.180 -9.748 -2.499 1.00 0.58 H new ATOM 0 HD3 PRO A 20 6.775 -11.296 -3.067 1.00 0.58 H new ATOM 282 N MET A 21 2.862 -9.148 -2.766 1.00 0.40 N ATOM 283 CA MET A 21 1.894 -8.052 -2.465 1.00 0.37 C ATOM 284 C MET A 21 1.395 -8.159 -1.023 1.00 0.35 C ATOM 285 O MET A 21 0.344 -8.708 -0.758 1.00 0.40 O ATOM 286 CB MET A 21 0.703 -8.142 -3.423 1.00 0.42 C ATOM 287 CG MET A 21 -0.271 -6.997 -3.143 1.00 0.46 C ATOM 288 SD MET A 21 -1.525 -6.943 -4.444 1.00 0.60 S ATOM 289 CE MET A 21 -2.679 -8.113 -3.690 1.00 1.37 C ATOM 0 H MET A 21 3.789 -8.836 -3.057 1.00 0.40 H new ATOM 0 HA MET A 21 2.399 -7.095 -2.593 1.00 0.37 H new ATOM 0 HB2 MET A 21 1.050 -8.093 -4.455 1.00 0.42 H new ATOM 0 HB3 MET A 21 0.198 -9.100 -3.301 1.00 0.42 H new ATOM 0 HG2 MET A 21 -0.745 -7.138 -2.172 1.00 0.46 H new ATOM 0 HG3 MET A 21 0.267 -6.050 -3.101 1.00 0.46 H new ATOM 0 HE1 MET A 21 -3.548 -8.235 -4.337 1.00 1.37 H new ATOM 0 HE2 MET A 21 -2.186 -9.076 -3.559 1.00 1.37 H new ATOM 0 HE3 MET A 21 -2.999 -7.734 -2.720 1.00 1.37 H new ATOM 299 N ARG A 22 2.125 -7.624 -0.086 1.00 0.32 N ATOM 300 CA ARG A 22 1.665 -7.683 1.327 1.00 0.33 C ATOM 301 C ARG A 22 0.910 -6.393 1.642 1.00 0.29 C ATOM 302 O ARG A 22 1.501 -5.377 1.951 1.00 0.33 O ATOM 303 CB ARG A 22 2.866 -7.818 2.265 1.00 0.39 C ATOM 304 CG ARG A 22 2.558 -8.859 3.344 1.00 0.46 C ATOM 305 CD ARG A 22 3.210 -10.195 2.976 1.00 0.53 C ATOM 306 NE ARG A 22 2.933 -10.518 1.548 1.00 0.54 N ATOM 307 CZ ARG A 22 2.121 -11.498 1.247 1.00 0.59 C ATOM 308 NH1 ARG A 22 2.403 -12.718 1.632 1.00 0.73 N ATOM 309 NH2 ARG A 22 1.029 -11.259 0.563 1.00 0.60 N ATOM 0 H ARG A 22 3.016 -7.151 -0.237 1.00 0.32 H new ATOM 0 HA ARG A 22 1.014 -8.546 1.469 1.00 0.33 H new ATOM 0 HB2 ARG A 22 3.750 -8.115 1.701 1.00 0.39 H new ATOM 0 HB3 ARG A 22 3.090 -6.856 2.726 1.00 0.39 H new ATOM 0 HG2 ARG A 22 2.929 -8.516 4.310 1.00 0.46 H new ATOM 0 HG3 ARG A 22 1.480 -8.985 3.444 1.00 0.46 H new ATOM 0 HD2 ARG A 22 4.286 -10.143 3.144 1.00 0.53 H new ATOM 0 HD3 ARG A 22 2.825 -10.987 3.618 1.00 0.53 H new ATOM 0 HE ARG A 22 3.376 -9.976 0.806 1.00 0.54 H new ATOM 0 HH11 ARG A 22 3.253 -12.901 2.165 1.00 0.73 H new ATOM 0 HH12 ARG A 22 1.772 -13.485 1.399 1.00 0.73 H new ATOM 0 HH21 ARG A 22 0.812 -10.308 0.265 1.00 0.60 H new ATOM 0 HH22 ARG A 22 0.396 -12.024 0.329 1.00 0.60 H new ATOM 323 N GLN A 23 -0.390 -6.424 1.549 1.00 0.30 N ATOM 324 CA GLN A 23 -1.189 -5.200 1.828 1.00 0.29 C ATOM 325 C GLN A 23 -0.988 -4.781 3.284 1.00 0.29 C ATOM 326 O GLN A 23 -1.097 -5.583 4.190 1.00 0.40 O ATOM 327 CB GLN A 23 -2.671 -5.489 1.584 1.00 0.38 C ATOM 328 CG GLN A 23 -3.300 -4.323 0.819 1.00 0.52 C ATOM 329 CD GLN A 23 -4.236 -3.555 1.754 1.00 0.72 C ATOM 330 OE1 GLN A 23 -3.814 -3.053 2.777 1.00 1.44 O ATOM 331 NE2 GLN A 23 -5.501 -3.447 1.446 1.00 1.18 N ATOM 0 H GLN A 23 -0.934 -7.247 1.291 1.00 0.30 H new ATOM 0 HA GLN A 23 -0.862 -4.397 1.168 1.00 0.29 H new ATOM 0 HB2 GLN A 23 -2.783 -6.413 1.017 1.00 0.38 H new ATOM 0 HB3 GLN A 23 -3.185 -5.634 2.534 1.00 0.38 H new ATOM 0 HG2 GLN A 23 -2.523 -3.660 0.438 1.00 0.52 H new ATOM 0 HG3 GLN A 23 -3.853 -4.694 -0.044 1.00 0.52 H new ATOM 0 HE21 GLN A 23 -5.855 -3.869 0.587 1.00 1.18 H new ATOM 0 HE22 GLN A 23 -6.135 -2.941 2.064 1.00 1.18 H new ATOM 340 N ILE A 24 -0.695 -3.532 3.509 1.00 0.27 N ATOM 341 CA ILE A 24 -0.487 -3.053 4.903 1.00 0.31 C ATOM 342 C ILE A 24 -1.132 -1.673 5.068 1.00 0.33 C ATOM 343 O ILE A 24 -0.638 -0.828 5.789 1.00 0.48 O ATOM 344 CB ILE A 24 1.014 -2.950 5.189 1.00 0.36 C ATOM 345 CG1 ILE A 24 1.725 -2.328 3.984 1.00 0.42 C ATOM 346 CG2 ILE A 24 1.587 -4.343 5.450 1.00 0.49 C ATOM 347 CD1 ILE A 24 2.580 -1.152 4.452 1.00 0.48 C ATOM 0 H ILE A 24 -0.590 -2.820 2.786 1.00 0.27 H new ATOM 0 HA ILE A 24 -0.943 -3.755 5.601 1.00 0.31 H new ATOM 0 HB ILE A 24 1.168 -2.324 6.068 1.00 0.36 H new ATOM 0 HG12 ILE A 24 2.350 -3.073 3.492 1.00 0.42 H new ATOM 0 HG13 ILE A 24 0.993 -1.991 3.250 1.00 0.42 H new ATOM 0 HG21 ILE A 24 2.655 -4.265 5.653 1.00 0.49 H new ATOM 0 HG22 ILE A 24 1.086 -4.787 6.310 1.00 0.49 H new ATOM 0 HG23 ILE A 24 1.429 -4.971 4.573 1.00 0.49 H new ATOM 0 HD11 ILE A 24 3.087 -0.707 3.596 1.00 0.48 H new ATOM 0 HD12 ILE A 24 1.943 -0.404 4.925 1.00 0.48 H new ATOM 0 HD13 ILE A 24 3.321 -1.504 5.170 1.00 0.48 H new ATOM 359 N GLY A 25 -2.231 -1.434 4.408 1.00 0.33 N ATOM 360 CA GLY A 25 -2.903 -0.111 4.530 1.00 0.36 C ATOM 361 C GLY A 25 -3.303 0.383 3.142 1.00 0.27 C ATOM 362 O GLY A 25 -3.102 -0.292 2.152 1.00 0.29 O ATOM 0 H GLY A 25 -2.693 -2.099 3.788 1.00 0.33 H new ATOM 0 HA2 GLY A 25 -3.784 -0.195 5.166 1.00 0.36 H new ATOM 0 HA3 GLY A 25 -2.234 0.607 5.005 1.00 0.36 H new ATOM 366 N THR A 26 -3.867 1.554 3.058 1.00 0.30 N ATOM 367 CA THR A 26 -4.276 2.087 1.734 1.00 0.30 C ATOM 368 C THR A 26 -3.791 3.531 1.605 1.00 0.29 C ATOM 369 O THR A 26 -3.426 4.158 2.579 1.00 0.41 O ATOM 370 CB THR A 26 -5.801 2.035 1.620 1.00 0.44 C ATOM 371 OG1 THR A 26 -6.384 2.539 2.816 1.00 0.51 O ATOM 372 CG2 THR A 26 -6.244 0.586 1.408 1.00 0.58 C ATOM 0 H THR A 26 -4.062 2.165 3.851 1.00 0.30 H new ATOM 0 HA THR A 26 -3.837 1.487 0.937 1.00 0.30 H new ATOM 0 HB THR A 26 -6.124 2.643 0.775 1.00 0.44 H new ATOM 0 HG1 THR A 26 -6.939 1.844 3.228 1.00 0.51 H new ATOM 0 HG21 THR A 26 -7.330 0.546 1.326 1.00 0.58 H new ATOM 0 HG22 THR A 26 -5.797 0.199 0.492 1.00 0.58 H new ATOM 0 HG23 THR A 26 -5.921 -0.021 2.254 1.00 0.58 H new ATOM 380 N CYS A 27 -3.779 4.064 0.416 1.00 0.29 N ATOM 381 CA CYS A 27 -3.311 5.465 0.240 1.00 0.31 C ATOM 382 C CYS A 27 -4.314 6.237 -0.617 1.00 0.33 C ATOM 383 O CYS A 27 -4.828 5.732 -1.599 1.00 0.36 O ATOM 384 CB CYS A 27 -1.947 5.466 -0.449 1.00 0.41 C ATOM 385 SG CYS A 27 -0.854 4.285 0.376 1.00 0.37 S ATOM 0 H CYS A 27 -4.072 3.591 -0.439 1.00 0.29 H new ATOM 0 HA CYS A 27 -3.226 5.942 1.216 1.00 0.31 H new ATOM 0 HB2 CYS A 27 -2.059 5.201 -1.500 1.00 0.41 H new ATOM 0 HB3 CYS A 27 -1.512 6.465 -0.416 1.00 0.41 H new ATOM 390 N PHE A 28 -4.585 7.463 -0.248 1.00 0.37 N ATOM 391 CA PHE A 28 -5.547 8.298 -1.023 1.00 0.42 C ATOM 392 C PHE A 28 -6.905 7.603 -1.089 1.00 0.42 C ATOM 393 O PHE A 28 -7.629 7.732 -2.053 1.00 0.45 O ATOM 394 CB PHE A 28 -5.012 8.514 -2.440 1.00 0.45 C ATOM 395 CG PHE A 28 -3.611 9.070 -2.363 1.00 0.45 C ATOM 396 CD1 PHE A 28 -3.404 10.380 -1.915 1.00 0.72 C ATOM 397 CD2 PHE A 28 -2.519 8.275 -2.732 1.00 0.51 C ATOM 398 CE1 PHE A 28 -2.105 10.896 -1.839 1.00 0.88 C ATOM 399 CE2 PHE A 28 -1.221 8.792 -2.655 1.00 0.66 C ATOM 400 CZ PHE A 28 -1.014 10.102 -2.208 1.00 0.80 C ATOM 0 H PHE A 28 -4.176 7.924 0.565 1.00 0.37 H new ATOM 0 HA PHE A 28 -5.663 9.262 -0.527 1.00 0.42 H new ATOM 0 HB2 PHE A 28 -5.013 7.572 -2.989 1.00 0.45 H new ATOM 0 HB3 PHE A 28 -5.659 9.201 -2.985 1.00 0.45 H new ATOM 0 HD1 PHE A 28 -4.246 10.992 -1.628 1.00 0.72 H new ATOM 0 HD2 PHE A 28 -2.678 7.264 -3.076 1.00 0.51 H new ATOM 0 HE1 PHE A 28 -1.945 11.907 -1.495 1.00 0.88 H new ATOM 0 HE2 PHE A 28 -0.378 8.180 -2.941 1.00 0.66 H new ATOM 0 HZ PHE A 28 -0.012 10.500 -2.148 1.00 0.80 H new ATOM 410 N GLY A 29 -7.262 6.868 -0.072 1.00 0.45 N ATOM 411 CA GLY A 29 -8.576 6.171 -0.090 1.00 0.48 C ATOM 412 C GLY A 29 -8.377 4.739 -0.583 1.00 0.46 C ATOM 413 O GLY A 29 -7.542 4.014 -0.081 1.00 0.48 O ATOM 0 H GLY A 29 -6.702 6.721 0.768 1.00 0.45 H new ATOM 0 HA2 GLY A 29 -9.013 6.167 0.909 1.00 0.48 H new ATOM 0 HA3 GLY A 29 -9.273 6.699 -0.741 1.00 0.48 H new ATOM 417 N ARG A 30 -9.144 4.319 -1.553 1.00 0.48 N ATOM 418 CA ARG A 30 -8.998 2.927 -2.062 1.00 0.50 C ATOM 419 C ARG A 30 -8.312 2.841 -3.455 1.00 0.49 C ATOM 420 O ARG A 30 -8.161 1.743 -3.954 1.00 0.53 O ATOM 421 CB ARG A 30 -10.387 2.291 -2.160 1.00 0.60 C ATOM 422 CG ARG A 30 -10.563 1.268 -1.036 1.00 0.65 C ATOM 423 CD ARG A 30 -10.833 1.999 0.282 1.00 0.74 C ATOM 424 NE ARG A 30 -9.578 2.066 1.084 1.00 0.69 N ATOM 425 CZ ARG A 30 -9.622 1.895 2.379 1.00 0.79 C ATOM 426 NH1 ARG A 30 -9.854 0.702 2.869 1.00 1.36 N ATOM 427 NH2 ARG A 30 -9.440 2.917 3.179 1.00 1.17 N ATOM 0 H ARG A 30 -9.863 4.878 -2.013 1.00 0.48 H new ATOM 0 HA ARG A 30 -8.355 2.399 -1.358 1.00 0.50 H new ATOM 0 HB2 ARG A 30 -11.156 3.060 -2.089 1.00 0.60 H new ATOM 0 HB3 ARG A 30 -10.509 1.807 -3.129 1.00 0.60 H new ATOM 0 HG2 ARG A 30 -11.390 0.596 -1.267 1.00 0.65 H new ATOM 0 HG3 ARG A 30 -9.668 0.653 -0.946 1.00 0.65 H new ATOM 0 HD2 ARG A 30 -11.203 3.005 0.082 1.00 0.74 H new ATOM 0 HD3 ARG A 30 -11.609 1.480 0.845 1.00 0.74 H new ATOM 0 HE ARG A 30 -8.686 2.245 0.623 1.00 0.69 H new ATOM 0 HH11 ARG A 30 -9.999 -0.088 2.240 1.00 1.36 H new ATOM 0 HH12 ARG A 30 -9.889 0.563 3.879 1.00 1.36 H new ATOM 0 HH21 ARG A 30 -9.264 3.844 2.791 1.00 1.17 H new ATOM 0 HH22 ARG A 30 -9.474 2.786 4.190 1.00 1.17 H new ATOM 441 N PRO A 31 -7.903 3.944 -4.070 1.00 0.48 N ATOM 442 CA PRO A 31 -7.247 3.870 -5.389 1.00 0.50 C ATOM 443 C PRO A 31 -5.814 3.361 -5.234 1.00 0.42 C ATOM 444 O PRO A 31 -5.362 2.516 -5.982 1.00 0.50 O ATOM 445 CB PRO A 31 -7.270 5.311 -5.902 1.00 0.54 C ATOM 446 CG PRO A 31 -7.420 6.209 -4.657 1.00 0.53 C ATOM 447 CD PRO A 31 -8.028 5.326 -3.551 1.00 0.51 C ATOM 0 HA PRO A 31 -7.744 3.185 -6.076 1.00 0.50 H new ATOM 0 HB2 PRO A 31 -6.354 5.546 -6.443 1.00 0.54 H new ATOM 0 HB3 PRO A 31 -8.098 5.464 -6.595 1.00 0.54 H new ATOM 0 HG2 PRO A 31 -6.454 6.608 -4.348 1.00 0.53 H new ATOM 0 HG3 PRO A 31 -8.064 7.062 -4.870 1.00 0.53 H new ATOM 0 HD2 PRO A 31 -7.494 5.446 -2.609 1.00 0.51 H new ATOM 0 HD3 PRO A 31 -9.069 5.587 -3.362 1.00 0.51 H new ATOM 455 N VAL A 32 -5.098 3.855 -4.264 1.00 0.33 N ATOM 456 CA VAL A 32 -3.705 3.385 -4.060 1.00 0.29 C ATOM 457 C VAL A 32 -3.676 2.518 -2.802 1.00 0.25 C ATOM 458 O VAL A 32 -4.428 2.740 -1.875 1.00 0.31 O ATOM 459 CB VAL A 32 -2.785 4.595 -3.893 1.00 0.32 C ATOM 460 CG1 VAL A 32 -1.325 4.143 -3.936 1.00 0.42 C ATOM 461 CG2 VAL A 32 -3.041 5.586 -5.030 1.00 0.43 C ATOM 0 H VAL A 32 -5.419 4.564 -3.605 1.00 0.33 H new ATOM 0 HA VAL A 32 -3.363 2.803 -4.916 1.00 0.29 H new ATOM 0 HB VAL A 32 -2.987 5.073 -2.935 1.00 0.32 H new ATOM 0 HG11 VAL A 32 -0.673 5.008 -3.817 1.00 0.42 H new ATOM 0 HG12 VAL A 32 -1.140 3.435 -3.129 1.00 0.42 H new ATOM 0 HG13 VAL A 32 -1.121 3.664 -4.893 1.00 0.42 H new ATOM 0 HG21 VAL A 32 -2.387 6.450 -4.914 1.00 0.43 H new ATOM 0 HG22 VAL A 32 -2.838 5.103 -5.986 1.00 0.43 H new ATOM 0 HG23 VAL A 32 -4.081 5.912 -5.001 1.00 0.43 H new ATOM 471 N LYS A 33 -2.835 1.523 -2.761 1.00 0.28 N ATOM 472 CA LYS A 33 -2.793 0.647 -1.558 1.00 0.29 C ATOM 473 C LYS A 33 -1.366 0.565 -1.024 1.00 0.26 C ATOM 474 O LYS A 33 -0.411 0.804 -1.733 1.00 0.31 O ATOM 475 CB LYS A 33 -3.273 -0.757 -1.939 1.00 0.34 C ATOM 476 CG LYS A 33 -4.787 -0.732 -2.167 1.00 0.43 C ATOM 477 CD LYS A 33 -5.152 -1.680 -3.311 1.00 0.53 C ATOM 478 CE LYS A 33 -6.013 -0.934 -4.335 1.00 0.62 C ATOM 479 NZ LYS A 33 -5.138 -0.123 -5.228 1.00 0.82 N ATOM 0 H LYS A 33 -2.179 1.280 -3.503 1.00 0.28 H new ATOM 0 HA LYS A 33 -3.441 1.064 -0.787 1.00 0.29 H new ATOM 0 HB2 LYS A 33 -2.764 -1.095 -2.841 1.00 0.34 H new ATOM 0 HB3 LYS A 33 -3.025 -1.465 -1.149 1.00 0.34 H new ATOM 0 HG2 LYS A 33 -5.307 -1.029 -1.256 1.00 0.43 H new ATOM 0 HG3 LYS A 33 -5.112 0.281 -2.404 1.00 0.43 H new ATOM 0 HD2 LYS A 33 -4.247 -2.058 -3.787 1.00 0.53 H new ATOM 0 HD3 LYS A 33 -5.694 -2.543 -2.924 1.00 0.53 H new ATOM 0 HE2 LYS A 33 -6.592 -1.645 -4.924 1.00 0.62 H new ATOM 0 HE3 LYS A 33 -6.726 -0.288 -3.823 1.00 0.62 H new ATOM 0 HZ1 LYS A 33 -5.610 0.776 -5.454 1.00 0.82 H new ATOM 0 HZ2 LYS A 33 -4.236 0.071 -4.748 1.00 0.82 H new ATOM 0 HZ3 LYS A 33 -4.956 -0.649 -6.107 1.00 0.82 H new ATOM 493 N CYS A 34 -1.217 0.216 0.222 1.00 0.24 N ATOM 494 CA CYS A 34 0.144 0.101 0.807 1.00 0.24 C ATOM 495 C CYS A 34 0.614 -1.341 0.657 1.00 0.22 C ATOM 496 O CYS A 34 0.012 -2.253 1.185 1.00 0.32 O ATOM 497 CB CYS A 34 0.101 0.473 2.289 1.00 0.28 C ATOM 498 SG CYS A 34 -0.439 2.189 2.464 1.00 0.38 S ATOM 0 H CYS A 34 -1.983 0.005 0.862 1.00 0.24 H new ATOM 0 HA CYS A 34 0.829 0.775 0.293 1.00 0.24 H new ATOM 0 HB2 CYS A 34 -0.581 -0.190 2.822 1.00 0.28 H new ATOM 0 HB3 CYS A 34 1.087 0.343 2.736 1.00 0.28 H new ATOM 503 N CYS A 35 1.676 -1.563 -0.061 1.00 0.23 N ATOM 504 CA CYS A 35 2.164 -2.954 -0.240 1.00 0.24 C ATOM 505 C CYS A 35 3.608 -3.054 0.242 1.00 0.26 C ATOM 506 O CYS A 35 4.418 -2.183 -0.006 1.00 0.35 O ATOM 507 CB CYS A 35 2.095 -3.331 -1.720 1.00 0.29 C ATOM 508 SG CYS A 35 0.371 -3.635 -2.181 1.00 0.34 S ATOM 0 H CYS A 35 2.226 -0.843 -0.530 1.00 0.23 H new ATOM 0 HA CYS A 35 1.540 -3.635 0.339 1.00 0.24 H new ATOM 0 HB2 CYS A 35 2.511 -2.530 -2.331 1.00 0.29 H new ATOM 0 HB3 CYS A 35 2.696 -4.220 -1.909 1.00 0.29 H new ATOM 513 N ARG A 36 3.937 -4.112 0.927 1.00 0.27 N ATOM 514 CA ARG A 36 5.327 -4.278 1.423 1.00 0.31 C ATOM 515 C ARG A 36 5.715 -5.747 1.299 1.00 0.31 C ATOM 516 O ARG A 36 4.995 -6.531 0.713 1.00 0.34 O ATOM 517 CB ARG A 36 5.407 -3.851 2.888 1.00 0.38 C ATOM 518 CG ARG A 36 6.749 -3.164 3.141 1.00 0.48 C ATOM 519 CD ARG A 36 7.263 -3.547 4.529 1.00 0.63 C ATOM 520 NE ARG A 36 6.137 -3.519 5.502 1.00 0.63 N ATOM 521 CZ ARG A 36 6.011 -4.480 6.378 1.00 0.70 C ATOM 522 NH1 ARG A 36 5.336 -5.562 6.071 1.00 1.02 N ATOM 523 NH2 ARG A 36 6.569 -4.361 7.557 1.00 0.94 N ATOM 0 H ARG A 36 3.299 -4.871 1.165 1.00 0.27 H new ATOM 0 HA ARG A 36 6.006 -3.660 0.836 1.00 0.31 H new ATOM 0 HB2 ARG A 36 4.588 -3.173 3.126 1.00 0.38 H new ATOM 0 HB3 ARG A 36 5.302 -4.719 3.538 1.00 0.38 H new ATOM 0 HG2 ARG A 36 7.471 -3.460 2.380 1.00 0.48 H new ATOM 0 HG3 ARG A 36 6.635 -2.082 3.069 1.00 0.48 H new ATOM 0 HD2 ARG A 36 7.709 -4.541 4.501 1.00 0.63 H new ATOM 0 HD3 ARG A 36 8.045 -2.855 4.842 1.00 0.63 H new ATOM 0 HE ARG A 36 5.465 -2.751 5.485 1.00 0.63 H new ATOM 0 HH11 ARG A 36 4.910 -5.653 5.149 1.00 1.02 H new ATOM 0 HH12 ARG A 36 5.237 -6.313 6.755 1.00 1.02 H new ATOM 0 HH21 ARG A 36 7.099 -3.521 7.788 1.00 0.94 H new ATOM 0 HH22 ARG A 36 6.473 -5.109 8.244 1.00 0.94 H new ATOM 537 N SER A 37 6.843 -6.126 1.841 1.00 0.38 N ATOM 538 CA SER A 37 7.275 -7.547 1.753 1.00 0.47 C ATOM 539 C SER A 37 7.235 -7.996 0.294 1.00 0.55 C ATOM 540 O SER A 37 6.616 -8.985 -0.046 1.00 0.63 O ATOM 541 CB SER A 37 6.337 -8.416 2.590 1.00 0.51 C ATOM 542 OG SER A 37 5.830 -7.647 3.678 1.00 0.55 O ATOM 0 H SER A 37 7.483 -5.509 2.341 1.00 0.38 H new ATOM 0 HA SER A 37 8.291 -7.648 2.134 1.00 0.47 H new ATOM 0 HB2 SER A 37 5.516 -8.782 1.974 1.00 0.51 H new ATOM 0 HB3 SER A 37 6.869 -9.290 2.964 1.00 0.51 H new ATOM 0 HG SER A 37 5.226 -8.200 4.216 1.00 0.55 H new ATOM 548 N TRP A 38 7.887 -7.270 -0.569 1.00 0.66 N ATOM 549 CA TRP A 38 7.890 -7.647 -2.010 1.00 0.83 C ATOM 550 C TRP A 38 9.164 -8.430 -2.316 1.00 1.01 C ATOM 551 O TRP A 38 9.342 -8.808 -3.461 1.00 1.22 O ATOM 552 CB TRP A 38 7.845 -6.385 -2.877 1.00 0.93 C ATOM 553 CG TRP A 38 8.915 -5.434 -2.443 1.00 0.95 C ATOM 554 CD1 TRP A 38 10.230 -5.557 -2.735 1.00 1.23 C ATOM 555 CD2 TRP A 38 8.785 -4.223 -1.644 1.00 0.83 C ATOM 556 NE1 TRP A 38 10.915 -4.498 -2.166 1.00 1.26 N ATOM 557 CE2 TRP A 38 10.067 -3.648 -1.483 1.00 1.02 C ATOM 558 CE3 TRP A 38 7.689 -3.575 -1.050 1.00 0.70 C ATOM 559 CZ2 TRP A 38 10.256 -2.471 -0.757 1.00 1.03 C ATOM 560 CZ3 TRP A 38 7.873 -2.391 -0.320 1.00 0.77 C ATOM 561 CH2 TRP A 38 9.154 -1.839 -0.173 1.00 0.90 C ATOM 562 OXT TRP A 38 9.941 -8.633 -1.399 1.00 1.09 O ATOM 0 H TRP A 38 8.419 -6.431 -0.339 1.00 0.66 H new ATOM 0 HA TRP A 38 7.016 -8.261 -2.229 1.00 0.83 H new ATOM 0 HB2 TRP A 38 7.983 -6.648 -3.926 1.00 0.93 H new ATOM 0 HB3 TRP A 38 6.868 -5.910 -2.793 1.00 0.93 H new ATOM 0 HD1 TRP A 38 10.673 -6.352 -3.317 1.00 1.23 H new ATOM 0 HE1 TRP A 38 11.923 -4.362 -2.242 1.00 1.26 H new ATOM 0 HE3 TRP A 38 6.698 -3.991 -1.156 1.00 0.70 H new ATOM 0 HZ2 TRP A 38 11.245 -2.052 -0.647 1.00 1.03 H new ATOM 0 HZ3 TRP A 38 7.023 -1.902 0.132 1.00 0.77 H new ATOM 0 HH2 TRP A 38 9.289 -0.927 0.390 1.00 0.90 H new