USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 271 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 9 GLN : amide:sc= -0.336 X(o=-0.34,f=-0.077) USER MOD Single : A 19 HIS : no HD1:sc= -3.99! C(o=-4!,f=-5.4!) USER MOD Single : A 25 HIS :FLIP no HE2:sc= -0.809 F(o=-2.2,f=-0.81) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -172:sc= -8.02! (180deg=-8.25!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N VAL A 2 -4.435 -6.019 -5.123 1.00 0.00 N ATOM 14 CA VAL A 2 -5.241 -5.894 -3.874 1.00 0.00 C ATOM 15 C VAL A 2 -5.303 -4.432 -3.419 1.00 0.00 C ATOM 16 O VAL A 2 -4.931 -3.529 -4.141 1.00 0.00 O ATOM 17 CB VAL A 2 -4.511 -6.753 -2.839 1.00 0.00 C ATOM 18 CG1 VAL A 2 -4.814 -8.230 -3.094 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.003 -6.520 -2.950 1.00 0.00 C ATOM 0 HA VAL A 2 -6.271 -6.220 -4.017 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.850 -6.478 -1.840 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.294 -8.841 -2.356 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.888 -8.400 -3.014 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.477 -8.503 -4.094 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.485 -7.133 -2.212 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.665 -6.793 -3.950 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.783 -5.468 -2.767 1.00 0.00 H new ATOM 29 N ARG A 3 -5.779 -4.195 -2.225 1.00 0.00 N ATOM 30 CA ARG A 3 -5.888 -2.799 -1.720 1.00 0.00 C ATOM 31 C ARG A 3 -5.662 -2.769 -0.203 1.00 0.00 C ATOM 32 O ARG A 3 -6.353 -3.422 0.554 1.00 0.00 O ATOM 33 CB ARG A 3 -7.324 -2.395 -2.066 1.00 0.00 C ATOM 34 CG ARG A 3 -7.839 -1.323 -1.095 1.00 0.00 C ATOM 35 CD ARG A 3 -6.819 -0.187 -0.973 1.00 0.00 C ATOM 36 NE ARG A 3 -7.114 0.451 0.342 1.00 0.00 N ATOM 37 CZ ARG A 3 -7.487 1.700 0.391 1.00 0.00 C ATOM 38 NH1 ARG A 3 -8.543 2.092 -0.268 1.00 0.00 N ATOM 39 NH2 ARG A 3 -6.806 2.558 1.100 1.00 0.00 N ATOM 0 H ARG A 3 -6.098 -4.914 -1.576 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.150 -2.126 -2.156 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.364 -2.016 -3.087 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.972 -3.270 -2.025 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -8.792 -0.930 -1.448 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.020 -1.766 -0.116 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.798 -0.567 -1.008 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -6.922 0.526 -1.791 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.024 -0.089 1.203 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.077 1.422 -0.821 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.835 3.069 -0.230 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -5.981 2.252 1.616 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.098 3.534 1.138 1.00 0.00 H new ATOM 53 N ILE A 4 -4.696 -2.012 0.240 1.00 0.00 N ATOM 54 CA ILE A 4 -4.417 -1.929 1.701 1.00 0.00 C ATOM 55 C ILE A 4 -4.981 -0.621 2.268 1.00 0.00 C ATOM 56 O ILE A 4 -5.032 0.389 1.595 1.00 0.00 O ATOM 57 CB ILE A 4 -2.892 -1.967 1.806 1.00 0.00 C ATOM 58 CG1 ILE A 4 -2.415 -3.417 1.715 1.00 0.00 C ATOM 59 CG2 ILE A 4 -2.450 -1.373 3.144 1.00 0.00 C ATOM 60 CD1 ILE A 4 -2.937 -4.201 2.922 1.00 0.00 C ATOM 0 H ILE A 4 -4.086 -1.446 -0.349 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.879 -2.737 2.268 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.460 -1.384 0.992 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.772 -3.871 0.791 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.326 -3.452 1.688 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.363 -1.403 3.214 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.790 -0.340 3.214 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.882 -1.953 3.960 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.598 -5.235 2.859 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.559 -3.751 3.840 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.027 -4.176 2.928 1.00 0.00 H new ATOM 72 N GLY A 5 -5.415 -0.639 3.499 1.00 0.00 N ATOM 73 CA GLY A 5 -5.994 0.591 4.113 1.00 0.00 C ATOM 74 C GLY A 5 -4.941 1.700 4.204 1.00 0.00 C ATOM 75 O GLY A 5 -5.029 2.692 3.505 1.00 0.00 O ATOM 0 H GLY A 5 -5.393 -1.456 4.109 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.841 0.935 3.520 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.374 0.362 5.108 1.00 0.00 H new ATOM 79 N PRO A 6 -3.984 1.510 5.076 1.00 0.00 N ATOM 80 CA PRO A 6 -2.916 2.522 5.272 1.00 0.00 C ATOM 81 C PRO A 6 -1.890 2.529 4.136 1.00 0.00 C ATOM 82 O PRO A 6 -0.783 2.990 4.311 1.00 0.00 O ATOM 83 CB PRO A 6 -2.254 2.107 6.574 1.00 0.00 C ATOM 84 CG PRO A 6 -2.540 0.644 6.716 1.00 0.00 C ATOM 85 CD PRO A 6 -3.812 0.349 5.956 1.00 0.00 C ATOM 0 HA PRO A 6 -3.327 3.532 5.290 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.181 2.297 6.547 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.656 2.670 7.416 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.713 0.053 6.322 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.651 0.376 7.767 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.729 -0.575 5.384 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.660 0.231 6.630 1.00 0.00 H new ATOM 93 N CYS A 7 -2.237 2.062 2.973 1.00 0.00 N ATOM 94 CA CYS A 7 -1.257 2.100 1.858 1.00 0.00 C ATOM 95 C CYS A 7 -1.513 3.374 1.060 1.00 0.00 C ATOM 96 O CYS A 7 -0.611 3.972 0.508 1.00 0.00 O ATOM 97 CB CYS A 7 -1.532 0.847 1.035 1.00 0.00 C ATOM 98 SG CYS A 7 -0.213 -0.358 1.329 1.00 0.00 S ATOM 0 H CYS A 7 -3.147 1.660 2.747 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.216 2.113 2.181 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.497 0.422 1.309 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.583 1.097 -0.025 1.00 0.00 H new ATOM 103 N ASP A 8 -2.739 3.822 1.049 1.00 0.00 N ATOM 104 CA ASP A 8 -3.061 5.092 0.350 1.00 0.00 C ATOM 105 C ASP A 8 -2.776 6.234 1.325 1.00 0.00 C ATOM 106 O ASP A 8 -2.457 7.341 0.940 1.00 0.00 O ATOM 107 CB ASP A 8 -4.552 5.013 0.020 1.00 0.00 C ATOM 108 CG ASP A 8 -4.795 5.567 -1.385 1.00 0.00 C ATOM 109 OD1 ASP A 8 -4.024 5.240 -2.271 1.00 0.00 O ATOM 110 OD2 ASP A 8 -5.748 6.311 -1.551 1.00 0.00 O ATOM 0 H ASP A 8 -3.531 3.360 1.496 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.480 5.254 -0.558 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.894 3.980 0.079 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.127 5.581 0.751 1.00 0.00 H new ATOM 115 N GLN A 9 -2.868 5.944 2.598 1.00 0.00 N ATOM 116 CA GLN A 9 -2.580 6.976 3.632 1.00 0.00 C ATOM 117 C GLN A 9 -1.065 7.104 3.794 1.00 0.00 C ATOM 118 O GLN A 9 -0.526 8.191 3.848 1.00 0.00 O ATOM 119 CB GLN A 9 -3.220 6.446 4.916 1.00 0.00 C ATOM 120 CG GLN A 9 -4.743 6.462 4.772 1.00 0.00 C ATOM 121 CD GLN A 9 -5.382 6.770 6.127 1.00 0.00 C ATOM 122 OE1 GLN A 9 -6.248 6.048 6.581 1.00 0.00 O ATOM 123 NE2 GLN A 9 -4.990 7.819 6.797 1.00 0.00 N ATOM 0 H GLN A 9 -3.132 5.030 2.965 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.970 7.960 3.373 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.874 5.432 5.116 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.918 7.059 5.765 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.041 7.211 4.039 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.094 5.498 4.404 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.263 8.425 6.416 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.410 8.033 7.701 1.00 0.00 H new ATOM 132 N VAL A 10 -0.372 5.995 3.852 1.00 0.00 N ATOM 133 CA VAL A 10 1.113 6.060 3.987 1.00 0.00 C ATOM 134 C VAL A 10 1.752 6.069 2.592 1.00 0.00 C ATOM 135 O VAL A 10 2.943 5.884 2.435 1.00 0.00 O ATOM 136 CB VAL A 10 1.502 4.794 4.761 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.633 3.611 3.796 1.00 0.00 C ATOM 138 CG2 VAL A 10 2.841 5.021 5.467 1.00 0.00 C ATOM 0 H VAL A 10 -0.767 5.055 3.812 1.00 0.00 H new ATOM 0 HA VAL A 10 1.451 6.959 4.503 1.00 0.00 H new ATOM 0 HB VAL A 10 0.729 4.574 5.497 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.909 2.716 4.353 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.681 3.445 3.292 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.402 3.829 3.055 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.119 4.122 6.018 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.609 5.245 4.727 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.750 5.857 6.160 1.00 0.00 H new ATOM 148 N CYS A 11 0.956 6.279 1.580 1.00 0.00 N ATOM 149 CA CYS A 11 1.486 6.301 0.185 1.00 0.00 C ATOM 150 C CYS A 11 2.458 7.471 -0.011 1.00 0.00 C ATOM 151 O CYS A 11 3.506 7.306 -0.604 1.00 0.00 O ATOM 152 CB CYS A 11 0.248 6.485 -0.697 1.00 0.00 C ATOM 153 SG CYS A 11 0.500 5.666 -2.293 1.00 0.00 S ATOM 0 H CYS A 11 -0.048 6.438 1.660 1.00 0.00 H new ATOM 0 HA CYS A 11 2.040 5.394 -0.056 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.628 6.069 -0.200 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.054 7.547 -0.850 1.00 0.00 H new ATOM 158 N PRO A 12 2.082 8.622 0.489 1.00 0.00 N ATOM 159 CA PRO A 12 2.942 9.819 0.349 1.00 0.00 C ATOM 160 C PRO A 12 4.100 9.777 1.355 1.00 0.00 C ATOM 161 O PRO A 12 4.859 10.716 1.478 1.00 0.00 O ATOM 162 CB PRO A 12 1.998 10.978 0.655 1.00 0.00 C ATOM 163 CG PRO A 12 0.916 10.394 1.511 1.00 0.00 C ATOM 164 CD PRO A 12 0.841 8.916 1.215 1.00 0.00 C ATOM 0 HA PRO A 12 3.403 9.898 -0.636 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.519 11.782 1.174 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.588 11.403 -0.261 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.131 10.562 2.566 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.039 10.875 1.300 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.770 8.331 2.132 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.036 8.676 0.614 1.00 0.00 H new ATOM 172 N ARG A 13 4.242 8.695 2.071 1.00 0.00 N ATOM 173 CA ARG A 13 5.352 8.599 3.063 1.00 0.00 C ATOM 174 C ARG A 13 6.643 8.159 2.368 1.00 0.00 C ATOM 175 O ARG A 13 6.690 8.012 1.163 1.00 0.00 O ATOM 176 CB ARG A 13 4.895 7.542 4.069 1.00 0.00 C ATOM 177 CG ARG A 13 3.734 8.096 4.897 1.00 0.00 C ATOM 178 CD ARG A 13 4.137 9.441 5.506 1.00 0.00 C ATOM 179 NE ARG A 13 3.679 9.374 6.921 1.00 0.00 N ATOM 180 CZ ARG A 13 4.445 9.826 7.876 1.00 0.00 C ATOM 181 NH1 ARG A 13 5.682 9.421 7.968 1.00 0.00 N ATOM 182 NH2 ARG A 13 3.973 10.682 8.741 1.00 0.00 N ATOM 0 H ARG A 13 3.639 7.874 2.013 1.00 0.00 H new ATOM 0 HA ARG A 13 5.561 9.554 3.545 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.584 6.637 3.546 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.722 7.264 4.722 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.852 8.219 4.269 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.468 7.393 5.686 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.214 9.595 5.446 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.667 10.271 4.978 1.00 0.00 H new ATOM 0 HE ARG A 13 2.767 8.975 7.144 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.051 8.751 7.293 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.280 9.775 8.715 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.006 10.998 8.670 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.572 11.035 9.487 1.00 0.00 H new ATOM 196 N ILE A 14 7.692 7.949 3.117 1.00 0.00 N ATOM 197 CA ILE A 14 8.979 7.522 2.494 1.00 0.00 C ATOM 198 C ILE A 14 8.772 6.271 1.637 1.00 0.00 C ATOM 199 O ILE A 14 7.662 5.901 1.312 1.00 0.00 O ATOM 200 CB ILE A 14 9.919 7.222 3.662 1.00 0.00 C ATOM 201 CG1 ILE A 14 9.259 6.224 4.618 1.00 0.00 C ATOM 202 CG2 ILE A 14 10.229 8.517 4.412 1.00 0.00 C ATOM 203 CD1 ILE A 14 10.174 5.992 5.820 1.00 0.00 C ATOM 0 H ILE A 14 7.714 8.054 4.131 1.00 0.00 H new ATOM 0 HA ILE A 14 9.384 8.291 1.837 1.00 0.00 H new ATOM 0 HB ILE A 14 10.844 6.792 3.277 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.294 6.606 4.950 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.070 5.282 4.104 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.899 8.304 5.245 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.706 9.225 3.734 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.303 8.948 4.793 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.706 5.282 6.502 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.129 5.592 5.479 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.341 6.936 6.338 1.00 0.00 H new ATOM 215 N VAL A 15 9.842 5.622 1.264 1.00 0.00 N ATOM 216 CA VAL A 15 9.720 4.399 0.420 1.00 0.00 C ATOM 217 C VAL A 15 9.402 3.159 1.265 1.00 0.00 C ATOM 218 O VAL A 15 8.589 2.346 0.873 1.00 0.00 O ATOM 219 CB VAL A 15 11.083 4.243 -0.251 1.00 0.00 C ATOM 220 CG1 VAL A 15 11.151 2.879 -0.941 1.00 0.00 C ATOM 221 CG2 VAL A 15 11.271 5.351 -1.290 1.00 0.00 C ATOM 0 H VAL A 15 10.796 5.887 1.508 1.00 0.00 H new ATOM 0 HA VAL A 15 8.906 4.495 -0.299 1.00 0.00 H new ATOM 0 HB VAL A 15 11.871 4.314 0.499 1.00 0.00 H new ATOM 0 HG11 VAL A 15 12.122 2.762 -1.422 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.015 2.090 -0.201 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.364 2.812 -1.692 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.244 5.240 -1.769 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.486 5.281 -2.043 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.217 6.323 -0.799 1.00 0.00 H new ATOM 231 N PRO A 16 10.059 3.033 2.393 1.00 0.00 N ATOM 232 CA PRO A 16 9.828 1.855 3.261 1.00 0.00 C ATOM 233 C PRO A 16 8.469 1.958 3.956 1.00 0.00 C ATOM 234 O PRO A 16 8.001 1.018 4.568 1.00 0.00 O ATOM 235 CB PRO A 16 10.977 1.911 4.263 1.00 0.00 C ATOM 236 CG PRO A 16 11.397 3.345 4.300 1.00 0.00 C ATOM 237 CD PRO A 16 11.055 3.952 2.963 1.00 0.00 C ATOM 0 HA PRO A 16 9.806 0.914 2.711 1.00 0.00 H new ATOM 0 HB2 PRO A 16 10.658 1.569 5.247 1.00 0.00 H new ATOM 0 HB3 PRO A 16 11.801 1.268 3.954 1.00 0.00 H new ATOM 0 HG2 PRO A 16 10.885 3.874 5.104 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.466 3.426 4.496 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.651 4.958 3.074 1.00 0.00 H new ATOM 0 HD3 PRO A 16 11.935 4.031 2.325 1.00 0.00 H new ATOM 245 N GLU A 17 7.822 3.087 3.853 1.00 0.00 N ATOM 246 CA GLU A 17 6.485 3.238 4.492 1.00 0.00 C ATOM 247 C GLU A 17 5.407 2.707 3.546 1.00 0.00 C ATOM 248 O GLU A 17 4.269 2.516 3.926 1.00 0.00 O ATOM 249 CB GLU A 17 6.315 4.741 4.714 1.00 0.00 C ATOM 250 CG GLU A 17 6.252 5.034 6.215 1.00 0.00 C ATOM 251 CD GLU A 17 7.544 4.562 6.886 1.00 0.00 C ATOM 252 OE1 GLU A 17 8.241 3.758 6.290 1.00 0.00 O ATOM 253 OE2 GLU A 17 7.813 5.014 7.987 1.00 0.00 O ATOM 0 H GLU A 17 8.161 3.910 3.355 1.00 0.00 H new ATOM 0 HA GLU A 17 6.401 2.684 5.427 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.146 5.282 4.262 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.405 5.090 4.226 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.113 6.102 6.382 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.394 4.528 6.659 1.00 0.00 H new ATOM 260 N ARG A 18 5.765 2.465 2.314 1.00 0.00 N ATOM 261 CA ARG A 18 4.775 1.944 1.332 1.00 0.00 C ATOM 262 C ARG A 18 5.092 0.485 0.993 1.00 0.00 C ATOM 263 O ARG A 18 4.258 -0.389 1.125 1.00 0.00 O ATOM 264 CB ARG A 18 4.944 2.829 0.097 1.00 0.00 C ATOM 265 CG ARG A 18 3.572 3.285 -0.400 1.00 0.00 C ATOM 266 CD ARG A 18 3.740 4.508 -1.304 1.00 0.00 C ATOM 267 NE ARG A 18 4.648 4.059 -2.395 1.00 0.00 N ATOM 268 CZ ARG A 18 5.136 4.929 -3.236 1.00 0.00 C ATOM 269 NH1 ARG A 18 4.625 6.128 -3.304 1.00 0.00 N ATOM 270 NH2 ARG A 18 6.135 4.601 -4.009 1.00 0.00 N ATOM 0 H ARG A 18 6.705 2.607 1.945 1.00 0.00 H new ATOM 0 HA ARG A 18 3.755 1.969 1.716 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.560 3.695 0.339 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.462 2.279 -0.689 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.085 2.478 -0.948 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.929 3.530 0.446 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.781 4.840 -1.701 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.167 5.348 -0.756 1.00 0.00 H new ATOM 0 HE ARG A 18 4.888 3.072 -2.485 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.844 6.385 -2.700 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.006 6.808 -3.961 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.535 3.664 -3.956 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.516 5.282 -4.666 1.00 0.00 H new ATOM 284 N HIS A 19 6.294 0.216 0.558 1.00 0.00 N ATOM 285 CA HIS A 19 6.663 -1.187 0.213 1.00 0.00 C ATOM 286 C HIS A 19 6.370 -2.116 1.393 1.00 0.00 C ATOM 287 O HIS A 19 6.040 -3.273 1.219 1.00 0.00 O ATOM 288 CB HIS A 19 8.164 -1.140 -0.071 1.00 0.00 C ATOM 289 CG HIS A 19 8.390 -1.075 -1.557 1.00 0.00 C ATOM 290 ND1 HIS A 19 7.867 -2.020 -2.426 1.00 0.00 N ATOM 291 CD2 HIS A 19 9.079 -0.185 -2.342 1.00 0.00 C ATOM 292 CE1 HIS A 19 8.246 -1.679 -3.671 1.00 0.00 C ATOM 293 NE2 HIS A 19 8.987 -0.567 -3.677 1.00 0.00 N ATOM 0 H HIS A 19 7.034 0.905 0.427 1.00 0.00 H new ATOM 0 HA HIS A 19 6.097 -1.567 -0.638 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.610 -0.272 0.414 1.00 0.00 H new ATOM 0 HB3 HIS A 19 8.652 -2.022 0.344 1.00 0.00 H new ATOM 0 HD2 HIS A 19 9.612 0.681 -1.979 1.00 0.00 H new ATOM 0 HE1 HIS A 19 7.983 -2.236 -4.558 1.00 0.00 H new ATOM 0 HE2 HIS A 19 9.397 -0.099 -4.486 1.00 0.00 H new ATOM 301 N GLU A 20 6.491 -1.620 2.594 1.00 0.00 N ATOM 302 CA GLU A 20 6.220 -2.475 3.785 1.00 0.00 C ATOM 303 C GLU A 20 4.722 -2.487 4.103 1.00 0.00 C ATOM 304 O GLU A 20 4.216 -3.402 4.722 1.00 0.00 O ATOM 305 CB GLU A 20 7.006 -1.823 4.924 1.00 0.00 C ATOM 306 CG GLU A 20 6.617 -2.474 6.253 1.00 0.00 C ATOM 307 CD GLU A 20 7.881 -2.870 7.018 1.00 0.00 C ATOM 308 OE1 GLU A 20 8.748 -2.025 7.166 1.00 0.00 O ATOM 309 OE2 GLU A 20 7.958 -4.010 7.445 1.00 0.00 O ATOM 0 H GLU A 20 6.766 -0.660 2.802 1.00 0.00 H new ATOM 0 HA GLU A 20 6.515 -3.512 3.625 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.076 -1.935 4.752 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.799 -0.753 4.957 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.021 -1.782 6.848 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.999 -3.353 6.072 1.00 0.00 H new ATOM 316 N CYS A 21 4.007 -1.477 3.685 1.00 0.00 N ATOM 317 CA CYS A 21 2.543 -1.432 3.964 1.00 0.00 C ATOM 318 C CYS A 21 1.841 -2.638 3.332 1.00 0.00 C ATOM 319 O CYS A 21 0.861 -3.139 3.848 1.00 0.00 O ATOM 320 CB CYS A 21 2.056 -0.136 3.319 1.00 0.00 C ATOM 321 SG CYS A 21 0.248 -0.125 3.282 1.00 0.00 S ATOM 0 H CYS A 21 4.374 -0.681 3.162 1.00 0.00 H new ATOM 0 HA CYS A 21 2.329 -1.464 5.032 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.424 0.723 3.880 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.452 -0.049 2.307 1.00 0.00 H new ATOM 326 N CYS A 22 2.331 -3.104 2.216 1.00 0.00 N ATOM 327 CA CYS A 22 1.684 -4.272 1.551 1.00 0.00 C ATOM 328 C CYS A 22 2.038 -5.570 2.284 1.00 0.00 C ATOM 329 O CYS A 22 1.246 -6.490 2.350 1.00 0.00 O ATOM 330 CB CYS A 22 2.254 -4.283 0.133 1.00 0.00 C ATOM 331 SG CYS A 22 1.583 -2.879 -0.793 1.00 0.00 S ATOM 0 H CYS A 22 3.149 -2.728 1.736 1.00 0.00 H new ATOM 0 HA CYS A 22 0.597 -4.197 1.555 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.342 -4.225 0.166 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.999 -5.218 -0.366 1.00 0.00 H new ATOM 336 N ARG A 23 3.219 -5.653 2.833 1.00 0.00 N ATOM 337 CA ARG A 23 3.614 -6.895 3.558 1.00 0.00 C ATOM 338 C ARG A 23 3.225 -6.795 5.035 1.00 0.00 C ATOM 339 O ARG A 23 3.317 -7.752 5.778 1.00 0.00 O ATOM 340 CB ARG A 23 5.134 -6.973 3.409 1.00 0.00 C ATOM 341 CG ARG A 23 5.496 -7.065 1.925 1.00 0.00 C ATOM 342 CD ARG A 23 6.974 -6.721 1.736 1.00 0.00 C ATOM 343 NE ARG A 23 7.044 -6.039 0.415 1.00 0.00 N ATOM 344 CZ ARG A 23 7.929 -6.414 -0.468 1.00 0.00 C ATOM 345 NH1 ARG A 23 9.201 -6.364 -0.178 1.00 0.00 N ATOM 346 NH2 ARG A 23 7.544 -6.840 -1.639 1.00 0.00 N ATOM 0 H ARG A 23 3.926 -4.918 2.811 1.00 0.00 H new ATOM 0 HA ARG A 23 3.118 -7.780 3.160 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.600 -6.094 3.854 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.519 -7.842 3.943 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.295 -8.070 1.553 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.876 -6.381 1.346 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.334 -6.072 2.535 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.593 -7.618 1.751 1.00 0.00 H new ATOM 0 HE ARG A 23 6.400 -5.278 0.200 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.503 -6.032 0.738 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.893 -6.657 -0.868 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.550 -6.880 -1.866 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.237 -7.133 -2.328 1.00 0.00 H new ATOM 360 N ALA A 24 2.788 -5.643 5.467 1.00 0.00 N ATOM 361 CA ALA A 24 2.393 -5.486 6.897 1.00 0.00 C ATOM 362 C ALA A 24 0.932 -5.903 7.091 1.00 0.00 C ATOM 363 O ALA A 24 0.484 -6.132 8.196 1.00 0.00 O ATOM 364 CB ALA A 24 2.570 -3.997 7.194 1.00 0.00 C ATOM 0 H ALA A 24 2.687 -4.806 4.894 1.00 0.00 H new ATOM 0 HA ALA A 24 2.991 -6.109 7.562 1.00 0.00 H new ATOM 0 HB1 ALA A 24 2.299 -3.798 8.231 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.610 -3.714 7.030 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.928 -3.415 6.533 1.00 0.00 H new ATOM 370 N HIS A 25 0.187 -6.002 6.024 1.00 0.00 N ATOM 371 CA HIS A 25 -1.243 -6.404 6.147 1.00 0.00 C ATOM 372 C HIS A 25 -1.477 -7.745 5.447 1.00 0.00 C ATOM 373 O HIS A 25 -2.488 -7.954 4.806 1.00 0.00 O ATOM 374 CB HIS A 25 -2.029 -5.292 5.451 1.00 0.00 C ATOM 375 CG HIS A 25 -2.243 -4.151 6.406 1.00 0.00 C ATOM 376 ND1 HIS A 25 -3.241 -3.887 7.312 1.00 0.00 N flip ATOM 377 CD2 HIS A 25 -1.352 -3.095 6.506 1.00 0.00 C flip ATOM 378 CE1 HIS A 25 -2.977 -2.686 7.963 1.00 0.00 C flip ATOM 379 NE2 HIS A 25 -1.827 -2.250 7.440 1.00 0.00 N flip ATOM 0 H HIS A 25 0.507 -5.822 5.072 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.548 -6.530 7.186 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.487 -4.946 4.571 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.989 -5.674 5.104 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -4.052 -4.481 7.482 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.442 -2.972 5.938 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -3.573 -2.209 8.727 1.00 0.00 H new ATOM 387 N GLY A 26 -0.548 -8.654 5.561 1.00 0.00 N ATOM 388 CA GLY A 26 -0.718 -9.978 4.898 1.00 0.00 C ATOM 389 C GLY A 26 -1.088 -9.767 3.430 1.00 0.00 C ATOM 390 O GLY A 26 -1.804 -10.552 2.840 1.00 0.00 O ATOM 0 H GLY A 26 0.320 -8.538 6.084 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.203 -10.555 4.973 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.496 -10.552 5.402 1.00 0.00 H new ATOM 394 N ARG A 27 -0.607 -8.709 2.834 1.00 0.00 N ATOM 395 CA ARG A 27 -0.934 -8.445 1.405 1.00 0.00 C ATOM 396 C ARG A 27 0.281 -8.737 0.520 1.00 0.00 C ATOM 397 O ARG A 27 1.259 -9.310 0.958 1.00 0.00 O ATOM 398 CB ARG A 27 -1.289 -6.960 1.348 1.00 0.00 C ATOM 399 CG ARG A 27 -2.597 -6.777 0.577 1.00 0.00 C ATOM 400 CD ARG A 27 -3.779 -7.138 1.480 1.00 0.00 C ATOM 401 NE ARG A 27 -4.450 -8.278 0.794 1.00 0.00 N ATOM 402 CZ ARG A 27 -4.946 -9.260 1.495 1.00 0.00 C ATOM 403 NH1 ARG A 27 -5.915 -9.034 2.339 1.00 0.00 N ATOM 404 NH2 ARG A 27 -4.473 -10.468 1.352 1.00 0.00 N ATOM 0 H ARG A 27 -0.002 -8.017 3.276 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.748 -9.075 1.046 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.390 -6.561 2.357 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.488 -6.402 0.863 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.689 -5.746 0.236 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.599 -7.408 -0.312 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.443 -7.420 2.478 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.458 -6.294 1.599 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.521 -8.291 -0.223 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.284 -8.090 2.450 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.303 -9.802 2.887 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.715 -10.644 0.692 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.861 -11.236 1.900 1.00 0.00 H new ATOM 418 N SER A 28 0.227 -8.344 -0.724 1.00 0.00 N ATOM 419 CA SER A 28 1.377 -8.596 -1.637 1.00 0.00 C ATOM 420 C SER A 28 2.439 -7.504 -1.465 1.00 0.00 C ATOM 421 O SER A 28 2.791 -7.141 -0.360 1.00 0.00 O ATOM 422 CB SER A 28 0.775 -8.557 -3.042 1.00 0.00 C ATOM 423 OG SER A 28 -0.339 -9.438 -3.101 1.00 0.00 O ATOM 0 H SER A 28 -0.564 -7.859 -1.147 1.00 0.00 H new ATOM 0 HA SER A 28 1.872 -9.546 -1.434 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.464 -7.542 -3.289 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.523 -8.849 -3.779 1.00 0.00 H new ATOM 0 HG SER A 28 -0.728 -9.414 -4.000 1.00 0.00 H new ATOM 429 N GLY A 29 2.956 -6.977 -2.544 1.00 0.00 N ATOM 430 CA GLY A 29 3.993 -5.913 -2.426 1.00 0.00 C ATOM 431 C GLY A 29 3.409 -4.569 -2.866 1.00 0.00 C ATOM 432 O GLY A 29 2.240 -4.461 -3.181 1.00 0.00 O ATOM 0 H GLY A 29 2.705 -7.237 -3.498 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.344 -5.848 -1.396 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.856 -6.164 -3.042 1.00 0.00 H new ATOM 436 N TYR A 30 4.216 -3.544 -2.891 1.00 0.00 N ATOM 437 CA TYR A 30 3.714 -2.202 -3.310 1.00 0.00 C ATOM 438 C TYR A 30 3.378 -2.206 -4.805 1.00 0.00 C ATOM 439 O TYR A 30 4.186 -2.580 -5.632 1.00 0.00 O ATOM 440 CB TYR A 30 4.872 -1.243 -3.008 1.00 0.00 C ATOM 441 CG TYR A 30 4.750 0.004 -3.856 1.00 0.00 C ATOM 442 CD1 TYR A 30 3.486 0.533 -4.144 1.00 0.00 C ATOM 443 CD2 TYR A 30 5.900 0.626 -4.355 1.00 0.00 C ATOM 444 CE1 TYR A 30 3.373 1.685 -4.931 1.00 0.00 C ATOM 445 CE2 TYR A 30 5.787 1.778 -5.142 1.00 0.00 C ATOM 446 CZ TYR A 30 4.523 2.308 -5.430 1.00 0.00 C ATOM 447 OH TYR A 30 4.412 3.443 -6.207 1.00 0.00 O ATOM 0 H TYR A 30 5.204 -3.577 -2.639 1.00 0.00 H new ATOM 0 HA TYR A 30 2.801 -1.913 -2.789 1.00 0.00 H new ATOM 0 HB2 TYR A 30 4.866 -0.975 -1.951 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.824 -1.736 -3.207 1.00 0.00 H new ATOM 0 HD1 TYR A 30 2.599 0.052 -3.759 1.00 0.00 H new ATOM 0 HD2 TYR A 30 6.875 0.217 -4.133 1.00 0.00 H new ATOM 0 HE1 TYR A 30 2.398 2.093 -5.153 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.674 2.258 -5.527 1.00 0.00 H new ATOM 0 HH TYR A 30 5.305 3.748 -6.470 1.00 0.00 H new ATOM 457 N ALA A 31 2.194 -1.785 -5.157 1.00 0.00 N ATOM 458 CA ALA A 31 1.812 -1.758 -6.597 1.00 0.00 C ATOM 459 C ALA A 31 1.704 -0.322 -7.092 1.00 0.00 C ATOM 460 O ALA A 31 2.482 0.129 -7.908 1.00 0.00 O ATOM 461 CB ALA A 31 0.437 -2.418 -6.676 1.00 0.00 C ATOM 0 H ALA A 31 1.476 -1.459 -4.510 1.00 0.00 H new ATOM 0 HA ALA A 31 2.554 -2.270 -7.209 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.098 -2.430 -7.712 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.502 -3.440 -6.304 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.272 -1.855 -6.069 1.00 0.00 H new ATOM 467 N TYR A 32 0.718 0.390 -6.624 1.00 0.00 N ATOM 468 CA TYR A 32 0.533 1.788 -7.093 1.00 0.00 C ATOM 469 C TYR A 32 -0.661 2.438 -6.386 1.00 0.00 C ATOM 470 O TYR A 32 -1.613 1.776 -6.024 1.00 0.00 O ATOM 471 CB TYR A 32 0.248 1.641 -8.589 1.00 0.00 C ATOM 472 CG TYR A 32 -0.683 0.466 -8.811 1.00 0.00 C ATOM 473 CD1 TYR A 32 -2.042 0.581 -8.491 1.00 0.00 C ATOM 474 CD2 TYR A 32 -0.189 -0.739 -9.332 1.00 0.00 C ATOM 475 CE1 TYR A 32 -2.905 -0.500 -8.695 1.00 0.00 C ATOM 476 CE2 TYR A 32 -1.054 -1.821 -9.533 1.00 0.00 C ATOM 477 CZ TYR A 32 -2.412 -1.702 -9.217 1.00 0.00 C ATOM 478 OH TYR A 32 -3.264 -2.769 -9.417 1.00 0.00 O ATOM 0 H TYR A 32 0.035 0.065 -5.940 1.00 0.00 H new ATOM 0 HA TYR A 32 1.398 2.418 -6.886 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.203 2.555 -8.976 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.179 1.489 -9.135 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.424 1.506 -8.086 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.858 -0.832 -9.578 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.953 -0.408 -8.450 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.673 -2.749 -9.933 1.00 0.00 H new ATOM 0 HH TYR A 32 -2.761 -3.525 -9.786 1.00 0.00 H new ATOM 488 N CYS A 33 -0.626 3.730 -6.204 1.00 0.00 N ATOM 489 CA CYS A 33 -1.769 4.418 -5.538 1.00 0.00 C ATOM 490 C CYS A 33 -2.785 4.858 -6.596 1.00 0.00 C ATOM 491 O CYS A 33 -2.475 5.631 -7.482 1.00 0.00 O ATOM 492 CB CYS A 33 -1.150 5.630 -4.839 1.00 0.00 C ATOM 493 SG CYS A 33 -1.366 5.474 -3.048 1.00 0.00 S ATOM 0 H CYS A 33 0.143 4.338 -6.487 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.296 3.777 -4.832 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.090 5.701 -5.083 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.621 6.547 -5.194 1.00 0.00 H new ATOM 498 N SER A 34 -3.992 4.365 -6.524 1.00 0.00 N ATOM 499 CA SER A 34 -5.015 4.750 -7.542 1.00 0.00 C ATOM 500 C SER A 34 -6.356 5.064 -6.872 1.00 0.00 C ATOM 501 O SER A 34 -6.775 4.392 -5.951 1.00 0.00 O ATOM 502 CB SER A 34 -5.146 3.525 -8.448 1.00 0.00 C ATOM 503 OG SER A 34 -6.480 3.442 -8.933 1.00 0.00 O ATOM 0 H SER A 34 -4.314 3.715 -5.808 1.00 0.00 H new ATOM 0 HA SER A 34 -4.726 5.644 -8.094 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.447 3.598 -9.281 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.890 2.621 -7.896 1.00 0.00 H new ATOM 0 HG SER A 34 -6.568 2.659 -9.516 1.00 0.00 H new ATOM 509 N GLY A 35 -7.035 6.079 -7.333 1.00 0.00 N ATOM 510 CA GLY A 35 -8.351 6.434 -6.727 1.00 0.00 C ATOM 511 C GLY A 35 -8.157 6.801 -5.255 1.00 0.00 C ATOM 512 O GLY A 35 -7.080 7.179 -4.837 1.00 0.00 O ATOM 0 H GLY A 35 -6.736 6.678 -8.103 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.796 7.271 -7.265 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -9.041 5.595 -6.815 1.00 0.00 H new ATOM 516 N GLY A 36 -9.190 6.692 -4.466 1.00 0.00 N ATOM 517 CA GLY A 36 -9.063 7.032 -3.020 1.00 0.00 C ATOM 518 C GLY A 36 -8.557 5.812 -2.251 1.00 0.00 C ATOM 519 O GLY A 36 -9.043 5.490 -1.186 1.00 0.00 O ATOM 0 H GLY A 36 -10.116 6.382 -4.759 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -8.375 7.867 -2.891 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -10.028 7.350 -2.624 1.00 0.00 H new ATOM 523 N GLY A 37 -7.581 5.129 -2.785 1.00 0.00 N ATOM 524 CA GLY A 37 -7.040 3.928 -2.089 1.00 0.00 C ATOM 525 C GLY A 37 -5.830 3.400 -2.859 1.00 0.00 C ATOM 526 O GLY A 37 -5.725 3.568 -4.057 1.00 0.00 O ATOM 0 H GLY A 37 -7.135 5.352 -3.675 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.753 4.183 -1.069 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.807 3.157 -2.021 1.00 0.00 H new ATOM 530 N MET A 38 -4.915 2.764 -2.184 1.00 0.00 N ATOM 531 CA MET A 38 -3.713 2.230 -2.885 1.00 0.00 C ATOM 532 C MET A 38 -3.894 0.737 -3.173 1.00 0.00 C ATOM 533 O MET A 38 -4.804 0.107 -2.677 1.00 0.00 O ATOM 534 CB MET A 38 -2.557 2.454 -1.912 1.00 0.00 C ATOM 535 CG MET A 38 -1.315 1.713 -2.412 1.00 0.00 C ATOM 536 SD MET A 38 0.150 2.326 -1.544 1.00 0.00 S ATOM 537 CE MET A 38 1.107 2.779 -3.011 1.00 0.00 C ATOM 0 H MET A 38 -4.946 2.591 -1.179 1.00 0.00 H new ATOM 0 HA MET A 38 -3.538 2.720 -3.843 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.346 3.519 -1.822 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.830 2.098 -0.919 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.427 0.642 -2.245 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.201 1.858 -3.486 1.00 0.00 H new ATOM 0 HE1 MET A 38 2.119 3.054 -2.714 1.00 0.00 H new ATOM 0 HE2 MET A 38 1.147 1.931 -3.695 1.00 0.00 H new ATOM 0 HE3 MET A 38 0.632 3.625 -3.508 1.00 0.00 H new ATOM 547 N TYR A 39 -3.035 0.168 -3.971 1.00 0.00 N ATOM 548 CA TYR A 39 -3.160 -1.282 -4.286 1.00 0.00 C ATOM 549 C TYR A 39 -1.808 -1.971 -4.109 1.00 0.00 C ATOM 550 O TYR A 39 -0.768 -1.396 -4.363 1.00 0.00 O ATOM 551 CB TYR A 39 -3.609 -1.334 -5.745 1.00 0.00 C ATOM 552 CG TYR A 39 -5.005 -0.772 -5.850 1.00 0.00 C ATOM 553 CD1 TYR A 39 -5.222 0.598 -5.665 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.083 -1.619 -6.127 1.00 0.00 C ATOM 555 CE1 TYR A 39 -6.517 1.121 -5.757 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.378 -1.099 -6.219 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.596 0.273 -6.033 1.00 0.00 C ATOM 558 OH TYR A 39 -8.872 0.787 -6.124 1.00 0.00 O ATOM 0 H TYR A 39 -2.252 0.644 -4.419 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.865 -1.793 -3.630 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -2.924 -0.761 -6.370 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.588 -2.361 -6.109 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.390 1.252 -5.451 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.915 -2.676 -6.270 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -6.684 2.179 -5.615 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.209 -1.754 -6.433 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.503 0.064 -6.322 1.00 0.00 H new ATOM 568 N CYS A 40 -1.812 -3.199 -3.673 1.00 0.00 N ATOM 569 CA CYS A 40 -0.519 -3.918 -3.478 1.00 0.00 C ATOM 570 C CYS A 40 -0.356 -5.013 -4.535 1.00 0.00 C ATOM 571 O CYS A 40 -1.186 -5.891 -4.667 1.00 0.00 O ATOM 572 CB CYS A 40 -0.608 -4.525 -2.076 1.00 0.00 C ATOM 573 SG CYS A 40 -0.407 -3.220 -0.838 1.00 0.00 S ATOM 0 H CYS A 40 -2.649 -3.735 -3.444 1.00 0.00 H new ATOM 0 HA CYS A 40 0.341 -3.256 -3.578 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.569 -5.021 -1.944 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.163 -5.284 -1.948 1.00 0.00 H new