USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 284 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 1 ALA N :NH3+ -113:sc= 0.0778 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.107 K(o=-0.11,f=-1) USER MOD Single : A 19 HIS : no HD1:sc= -2.34! C(o=-2.3!,f=-2.4!) USER MOD Single : A 25 HIS : no HD1:sc= -6.03! C(o=-6!,f=-5.5!) USER MOD Single : A 28 SER OG : rot -110:sc= -3.7! USER MOD Single : A 30 TYR OH : rot 165:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -51:sc= -0.0149 USER MOD Single : A 38 MET CE :methyl -161:sc= -4.49! (180deg=-4.74!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0 K(o=0,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -3.667 -8.066 -7.928 1.00 0.00 N ATOM 2 CA ALA A 1 -3.458 -6.834 -7.113 1.00 0.00 C ATOM 3 C ALA A 1 -4.496 -6.761 -5.989 1.00 0.00 C ATOM 4 O ALA A 1 -5.483 -7.468 -5.997 1.00 0.00 O ATOM 5 CB ALA A 1 -3.645 -5.675 -8.092 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.862 -8.711 -7.796 1.00 0.00 H new ATOM 0 H2 ALA A 1 -4.542 -8.539 -7.625 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.743 -7.809 -8.933 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.476 -6.813 -6.640 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.507 -4.730 -7.567 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.912 -5.755 -8.895 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.650 -5.713 -8.513 1.00 0.00 H new ATOM 13 N VAL A 2 -4.281 -5.911 -5.023 1.00 0.00 N ATOM 14 CA VAL A 2 -5.257 -5.796 -3.901 1.00 0.00 C ATOM 15 C VAL A 2 -5.347 -4.343 -3.423 1.00 0.00 C ATOM 16 O VAL A 2 -4.984 -3.424 -4.131 1.00 0.00 O ATOM 17 CB VAL A 2 -4.707 -6.702 -2.798 1.00 0.00 C ATOM 18 CG1 VAL A 2 -4.995 -8.162 -3.148 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.195 -6.500 -2.670 1.00 0.00 C ATOM 0 H VAL A 2 -3.473 -5.292 -4.961 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.264 -6.090 -4.197 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.187 -6.450 -1.852 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.603 -8.808 -2.363 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.071 -8.309 -3.236 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.516 -8.410 -4.095 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.807 -7.147 -1.883 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.713 -6.749 -3.615 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.987 -5.460 -2.420 1.00 0.00 H new ATOM 29 N ARG A 3 -5.838 -4.127 -2.232 1.00 0.00 N ATOM 30 CA ARG A 3 -5.971 -2.737 -1.715 1.00 0.00 C ATOM 31 C ARG A 3 -5.762 -2.717 -0.197 1.00 0.00 C ATOM 32 O ARG A 3 -6.500 -3.325 0.554 1.00 0.00 O ATOM 33 CB ARG A 3 -7.408 -2.349 -2.076 1.00 0.00 C ATOM 34 CG ARG A 3 -7.937 -1.270 -1.120 1.00 0.00 C ATOM 35 CD ARG A 3 -6.926 -0.126 -1.001 1.00 0.00 C ATOM 36 NE ARG A 3 -7.307 0.585 0.254 1.00 0.00 N ATOM 37 CZ ARG A 3 -7.929 1.730 0.190 1.00 0.00 C ATOM 38 NH1 ARG A 3 -9.225 1.760 0.039 1.00 0.00 N ATOM 39 NH2 ARG A 3 -7.257 2.846 0.274 1.00 0.00 N ATOM 0 H ARG A 3 -6.153 -4.857 -1.594 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.237 -2.050 -2.135 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.444 -1.982 -3.102 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.050 -3.229 -2.030 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -8.890 -0.886 -1.485 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.123 -1.704 -0.138 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.905 -0.504 -0.948 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -6.976 0.538 -1.864 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.081 0.176 1.161 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.751 0.889 -0.029 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.712 2.655 -0.011 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.244 2.824 0.390 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.745 3.740 0.224 1.00 0.00 H new ATOM 53 N ILE A 4 -4.758 -2.017 0.254 1.00 0.00 N ATOM 54 CA ILE A 4 -4.489 -1.945 1.719 1.00 0.00 C ATOM 55 C ILE A 4 -5.041 -0.632 2.286 1.00 0.00 C ATOM 56 O ILE A 4 -5.079 0.380 1.614 1.00 0.00 O ATOM 57 CB ILE A 4 -2.967 -2.003 1.836 1.00 0.00 C ATOM 58 CG1 ILE A 4 -2.504 -3.456 1.715 1.00 0.00 C ATOM 59 CG2 ILE A 4 -2.530 -1.444 3.190 1.00 0.00 C ATOM 60 CD1 ILE A 4 -3.023 -4.260 2.909 1.00 0.00 C ATOM 0 H ILE A 4 -4.110 -1.490 -0.331 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.965 -2.750 2.279 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.522 -1.407 1.039 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.871 -3.889 0.785 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.415 -3.500 1.679 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.444 -1.488 3.268 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.859 -0.409 3.279 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.975 -2.037 3.989 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.693 -5.295 2.822 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.634 -3.832 3.833 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.112 -4.227 2.924 1.00 0.00 H new ATOM 72 N GLY A 5 -5.480 -0.646 3.514 1.00 0.00 N ATOM 73 CA GLY A 5 -6.051 0.590 4.126 1.00 0.00 C ATOM 74 C GLY A 5 -4.986 1.686 4.243 1.00 0.00 C ATOM 75 O GLY A 5 -5.056 2.687 3.559 1.00 0.00 O ATOM 0 H GLY A 5 -5.468 -1.463 4.124 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.883 0.949 3.520 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.451 0.360 5.113 1.00 0.00 H new ATOM 79 N PRO A 6 -4.039 1.475 5.122 1.00 0.00 N ATOM 80 CA PRO A 6 -2.962 2.475 5.341 1.00 0.00 C ATOM 81 C PRO A 6 -1.924 2.479 4.217 1.00 0.00 C ATOM 82 O PRO A 6 -0.814 2.929 4.405 1.00 0.00 O ATOM 83 CB PRO A 6 -2.321 2.041 6.646 1.00 0.00 C ATOM 84 CG PRO A 6 -2.620 0.579 6.770 1.00 0.00 C ATOM 85 CD PRO A 6 -3.883 0.301 5.988 1.00 0.00 C ATOM 0 HA PRO A 6 -3.361 3.489 5.364 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.246 2.222 6.635 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.730 2.598 7.489 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.792 -0.015 6.383 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.749 0.302 7.816 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.796 -0.615 5.404 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.741 0.177 6.649 1.00 0.00 H new ATOM 93 N CYS A 7 -2.265 2.018 3.051 1.00 0.00 N ATOM 94 CA CYS A 7 -1.279 2.046 1.943 1.00 0.00 C ATOM 95 C CYS A 7 -1.513 3.321 1.138 1.00 0.00 C ATOM 96 O CYS A 7 -0.610 3.872 0.541 1.00 0.00 O ATOM 97 CB CYS A 7 -1.570 0.798 1.122 1.00 0.00 C ATOM 98 SG CYS A 7 -0.268 -0.426 1.422 1.00 0.00 S ATOM 0 H CYS A 7 -3.177 1.626 2.818 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.240 2.049 2.273 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.542 0.387 1.394 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.615 1.047 0.062 1.00 0.00 H new ATOM 103 N ASP A 8 -2.720 3.819 1.173 1.00 0.00 N ATOM 104 CA ASP A 8 -3.025 5.092 0.471 1.00 0.00 C ATOM 105 C ASP A 8 -2.742 6.228 1.448 1.00 0.00 C ATOM 106 O ASP A 8 -2.349 7.315 1.073 1.00 0.00 O ATOM 107 CB ASP A 8 -4.514 5.025 0.126 1.00 0.00 C ATOM 108 CG ASP A 8 -5.345 5.187 1.400 1.00 0.00 C ATOM 109 OD1 ASP A 8 -5.519 6.316 1.830 1.00 0.00 O ATOM 110 OD2 ASP A 8 -5.791 4.180 1.925 1.00 0.00 O ATOM 0 H ASP A 8 -3.509 3.394 1.661 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.434 5.250 -0.431 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.768 5.809 -0.588 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.744 4.073 -0.352 1.00 0.00 H new ATOM 115 N GLN A 9 -2.915 5.956 2.716 1.00 0.00 N ATOM 116 CA GLN A 9 -2.633 6.982 3.754 1.00 0.00 C ATOM 117 C GLN A 9 -1.120 7.094 3.925 1.00 0.00 C ATOM 118 O GLN A 9 -0.570 8.175 3.991 1.00 0.00 O ATOM 119 CB GLN A 9 -3.288 6.451 5.030 1.00 0.00 C ATOM 120 CG GLN A 9 -3.018 7.418 6.184 1.00 0.00 C ATOM 121 CD GLN A 9 -4.079 7.227 7.270 1.00 0.00 C ATOM 122 OE1 GLN A 9 -5.245 7.052 6.974 1.00 0.00 O ATOM 123 NE2 GLN A 9 -3.722 7.252 8.525 1.00 0.00 N ATOM 0 H GLN A 9 -3.242 5.059 3.075 1.00 0.00 H new ATOM 0 HA GLN A 9 -3.015 7.971 3.500 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.362 6.338 4.880 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.894 5.463 5.270 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.025 7.240 6.596 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.034 8.446 5.822 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.744 7.399 8.774 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.421 7.125 9.257 1.00 0.00 H new ATOM 132 N VAL A 10 -0.437 5.978 3.975 1.00 0.00 N ATOM 133 CA VAL A 10 1.047 6.029 4.116 1.00 0.00 C ATOM 134 C VAL A 10 1.693 6.035 2.721 1.00 0.00 C ATOM 135 O VAL A 10 2.891 5.898 2.577 1.00 0.00 O ATOM 136 CB VAL A 10 1.423 4.762 4.896 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.608 3.581 3.936 1.00 0.00 C ATOM 138 CG2 VAL A 10 2.729 5.006 5.656 1.00 0.00 C ATOM 0 H VAL A 10 -0.840 5.042 3.925 1.00 0.00 H new ATOM 0 HA VAL A 10 1.392 6.925 4.633 1.00 0.00 H new ATOM 0 HB VAL A 10 0.622 4.526 5.597 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.874 2.689 4.503 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.679 3.403 3.395 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.403 3.810 3.226 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.000 4.108 6.212 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.522 5.248 4.948 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.596 5.836 6.350 1.00 0.00 H new ATOM 148 N CYS A 11 0.896 6.190 1.697 1.00 0.00 N ATOM 149 CA CYS A 11 1.439 6.204 0.305 1.00 0.00 C ATOM 150 C CYS A 11 2.354 7.418 0.081 1.00 0.00 C ATOM 151 O CYS A 11 3.391 7.298 -0.539 1.00 0.00 O ATOM 152 CB CYS A 11 0.206 6.297 -0.598 1.00 0.00 C ATOM 153 SG CYS A 11 0.505 5.381 -2.133 1.00 0.00 S ATOM 0 H CYS A 11 -0.115 6.308 1.765 1.00 0.00 H new ATOM 0 HA CYS A 11 2.042 5.319 0.099 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.665 5.890 -0.084 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.015 7.341 -0.823 1.00 0.00 H new ATOM 158 N PRO A 12 1.940 8.556 0.583 1.00 0.00 N ATOM 159 CA PRO A 12 2.743 9.791 0.415 1.00 0.00 C ATOM 160 C PRO A 12 3.909 9.845 1.413 1.00 0.00 C ATOM 161 O PRO A 12 4.443 10.900 1.692 1.00 0.00 O ATOM 162 CB PRO A 12 1.742 10.906 0.697 1.00 0.00 C ATOM 163 CG PRO A 12 0.694 10.292 1.573 1.00 0.00 C ATOM 164 CD PRO A 12 0.705 8.801 1.338 1.00 0.00 C ATOM 0 HA PRO A 12 3.200 9.860 -0.572 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.223 11.749 1.193 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.307 11.286 -0.228 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.895 10.514 2.621 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.287 10.707 1.342 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.700 8.251 2.279 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.173 8.481 0.777 1.00 0.00 H new ATOM 172 N ARG A 13 4.318 8.725 1.950 1.00 0.00 N ATOM 173 CA ARG A 13 5.451 8.737 2.920 1.00 0.00 C ATOM 174 C ARG A 13 6.720 8.201 2.251 1.00 0.00 C ATOM 175 O ARG A 13 6.772 8.023 1.051 1.00 0.00 O ATOM 176 CB ARG A 13 5.007 7.816 4.056 1.00 0.00 C ATOM 177 CG ARG A 13 3.788 8.424 4.752 1.00 0.00 C ATOM 178 CD ARG A 13 3.954 8.309 6.268 1.00 0.00 C ATOM 179 NE ARG A 13 3.481 9.614 6.805 1.00 0.00 N ATOM 180 CZ ARG A 13 2.750 9.649 7.886 1.00 0.00 C ATOM 181 NH1 ARG A 13 1.589 9.053 7.908 1.00 0.00 N ATOM 182 NH2 ARG A 13 3.179 10.280 8.945 1.00 0.00 N ATOM 0 H ARG A 13 3.918 7.806 1.759 1.00 0.00 H new ATOM 0 HA ARG A 13 5.682 9.740 3.279 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.762 6.829 3.665 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.819 7.683 4.770 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.677 9.470 4.466 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.881 7.909 4.435 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.368 7.481 6.668 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.993 8.124 6.539 1.00 0.00 H new ATOM 0 HE ARG A 13 3.728 10.481 6.328 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.253 8.560 7.081 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.018 9.080 8.753 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.086 10.746 8.928 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.607 10.307 9.789 1.00 0.00 H new ATOM 196 N ILE A 14 7.747 7.951 3.019 1.00 0.00 N ATOM 197 CA ILE A 14 9.015 7.434 2.423 1.00 0.00 C ATOM 198 C ILE A 14 8.743 6.194 1.568 1.00 0.00 C ATOM 199 O ILE A 14 7.613 5.864 1.268 1.00 0.00 O ATOM 200 CB ILE A 14 9.904 7.071 3.611 1.00 0.00 C ATOM 201 CG1 ILE A 14 9.158 6.104 4.534 1.00 0.00 C ATOM 202 CG2 ILE A 14 10.267 8.339 4.382 1.00 0.00 C ATOM 203 CD1 ILE A 14 9.963 5.897 5.817 1.00 0.00 C ATOM 0 H ILE A 14 7.764 8.082 4.030 1.00 0.00 H new ATOM 0 HA ILE A 14 9.483 8.173 1.772 1.00 0.00 H new ATOM 0 HB ILE A 14 10.815 6.594 3.250 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.171 6.501 4.772 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.005 5.149 4.030 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.901 8.080 5.230 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.802 9.024 3.724 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.357 8.819 4.743 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.431 5.208 6.473 1.00 0.00 H new ATOM 0 HD12 ILE A 14 10.940 5.481 5.570 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.093 6.853 6.323 1.00 0.00 H new ATOM 215 N VAL A 15 9.780 5.511 1.171 1.00 0.00 N ATOM 216 CA VAL A 15 9.598 4.294 0.327 1.00 0.00 C ATOM 217 C VAL A 15 9.267 3.058 1.175 1.00 0.00 C ATOM 218 O VAL A 15 8.413 2.277 0.804 1.00 0.00 O ATOM 219 CB VAL A 15 10.933 4.101 -0.388 1.00 0.00 C ATOM 220 CG1 VAL A 15 10.951 2.723 -1.053 1.00 0.00 C ATOM 221 CG2 VAL A 15 11.103 5.186 -1.454 1.00 0.00 C ATOM 0 H VAL A 15 10.748 5.742 1.394 1.00 0.00 H new ATOM 0 HA VAL A 15 8.766 4.418 -0.366 1.00 0.00 H new ATOM 0 HB VAL A 15 11.749 4.172 0.331 1.00 0.00 H new ATOM 0 HG11 VAL A 15 11.902 2.579 -1.566 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.827 1.951 -0.294 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.136 2.656 -1.774 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.056 5.048 -1.965 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.291 5.116 -2.177 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.084 6.168 -0.980 1.00 0.00 H new ATOM 231 N PRO A 16 9.956 2.898 2.280 1.00 0.00 N ATOM 232 CA PRO A 16 9.711 1.720 3.146 1.00 0.00 C ATOM 233 C PRO A 16 8.370 1.861 3.865 1.00 0.00 C ATOM 234 O PRO A 16 7.894 0.941 4.500 1.00 0.00 O ATOM 235 CB PRO A 16 10.879 1.736 4.126 1.00 0.00 C ATOM 236 CG PRO A 16 11.335 3.158 4.164 1.00 0.00 C ATOM 237 CD PRO A 16 11.001 3.774 2.828 1.00 0.00 C ATOM 0 HA PRO A 16 9.655 0.782 2.593 1.00 0.00 H new ATOM 0 HB2 PRO A 16 10.570 1.395 5.114 1.00 0.00 H new ATOM 0 HB3 PRO A 16 11.680 1.074 3.796 1.00 0.00 H new ATOM 0 HG2 PRO A 16 10.840 3.699 4.971 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.407 3.213 4.355 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.645 4.798 2.939 1.00 0.00 H new ATOM 0 HD3 PRO A 16 11.874 3.809 2.176 1.00 0.00 H new ATOM 245 N GLU A 17 7.748 3.000 3.751 1.00 0.00 N ATOM 246 CA GLU A 17 6.427 3.193 4.410 1.00 0.00 C ATOM 247 C GLU A 17 5.322 2.682 3.481 1.00 0.00 C ATOM 248 O GLU A 17 4.197 2.474 3.888 1.00 0.00 O ATOM 249 CB GLU A 17 6.301 4.702 4.620 1.00 0.00 C ATOM 250 CG GLU A 17 6.557 5.036 6.092 1.00 0.00 C ATOM 251 CD GLU A 17 5.372 4.565 6.935 1.00 0.00 C ATOM 252 OE1 GLU A 17 5.066 3.385 6.884 1.00 0.00 O ATOM 253 OE2 GLU A 17 4.789 5.391 7.618 1.00 0.00 O ATOM 0 H GLU A 17 8.096 3.805 3.231 1.00 0.00 H new ATOM 0 HA GLU A 17 6.341 2.652 5.352 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.015 5.229 3.987 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.307 5.039 4.327 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.473 4.553 6.432 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.699 6.110 6.213 1.00 0.00 H new ATOM 260 N ARG A 18 5.646 2.477 2.232 1.00 0.00 N ATOM 261 CA ARG A 18 4.630 1.975 1.264 1.00 0.00 C ATOM 262 C ARG A 18 4.868 0.491 0.974 1.00 0.00 C ATOM 263 O ARG A 18 3.984 -0.329 1.113 1.00 0.00 O ATOM 264 CB ARG A 18 4.849 2.804 -0.002 1.00 0.00 C ATOM 265 CG ARG A 18 3.574 3.582 -0.333 1.00 0.00 C ATOM 266 CD ARG A 18 3.938 4.855 -1.099 1.00 0.00 C ATOM 267 NE ARG A 18 4.767 4.390 -2.245 1.00 0.00 N ATOM 268 CZ ARG A 18 5.432 5.253 -2.963 1.00 0.00 C ATOM 269 NH1 ARG A 18 4.876 5.802 -4.008 1.00 0.00 N ATOM 270 NH2 ARG A 18 6.655 5.569 -2.635 1.00 0.00 N ATOM 0 H ARG A 18 6.574 2.636 1.840 1.00 0.00 H new ATOM 0 HA ARG A 18 3.613 2.069 1.646 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.681 3.494 0.142 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.116 2.152 -0.834 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.903 2.965 -0.930 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.042 3.836 0.584 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.046 5.377 -1.444 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.491 5.551 -0.468 1.00 0.00 H new ATOM 0 HE ARG A 18 4.815 3.396 -2.469 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.920 5.557 -4.265 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.398 6.476 -4.568 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.091 5.141 -1.818 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.175 6.244 -3.196 1.00 0.00 H new ATOM 284 N HIS A 19 6.060 0.138 0.571 1.00 0.00 N ATOM 285 CA HIS A 19 6.352 -1.292 0.275 1.00 0.00 C ATOM 286 C HIS A 19 6.115 -2.147 1.521 1.00 0.00 C ATOM 287 O HIS A 19 5.664 -3.273 1.438 1.00 0.00 O ATOM 288 CB HIS A 19 7.828 -1.317 -0.123 1.00 0.00 C ATOM 289 CG HIS A 19 7.953 -1.063 -1.600 1.00 0.00 C ATOM 290 ND1 HIS A 19 7.824 -2.077 -2.538 1.00 0.00 N ATOM 291 CD2 HIS A 19 8.196 0.082 -2.317 1.00 0.00 C ATOM 292 CE1 HIS A 19 7.988 -1.526 -3.754 1.00 0.00 C ATOM 293 NE2 HIS A 19 8.216 -0.212 -3.676 1.00 0.00 N ATOM 0 H HIS A 19 6.842 0.778 0.435 1.00 0.00 H new ATOM 0 HA HIS A 19 5.711 -1.693 -0.510 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.379 -0.560 0.435 1.00 0.00 H new ATOM 0 HB3 HIS A 19 8.268 -2.282 0.129 1.00 0.00 H new ATOM 0 HD2 HIS A 19 8.349 1.062 -1.890 1.00 0.00 H new ATOM 0 HE1 HIS A 19 7.941 -2.079 -4.681 1.00 0.00 H new ATOM 0 HE2 HIS A 19 8.371 0.437 -4.448 1.00 0.00 H new ATOM 301 N GLU A 20 6.413 -1.620 2.676 1.00 0.00 N ATOM 302 CA GLU A 20 6.203 -2.400 3.930 1.00 0.00 C ATOM 303 C GLU A 20 4.714 -2.430 4.288 1.00 0.00 C ATOM 304 O GLU A 20 4.261 -3.282 5.026 1.00 0.00 O ATOM 305 CB GLU A 20 6.998 -1.646 4.998 1.00 0.00 C ATOM 306 CG GLU A 20 6.988 -2.447 6.303 1.00 0.00 C ATOM 307 CD GLU A 20 6.174 -1.694 7.357 1.00 0.00 C ATOM 308 OE1 GLU A 20 5.310 -0.924 6.971 1.00 0.00 O ATOM 309 OE2 GLU A 20 6.429 -1.901 8.532 1.00 0.00 O ATOM 0 H GLU A 20 6.793 -0.683 2.807 1.00 0.00 H new ATOM 0 HA GLU A 20 6.527 -3.436 3.835 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.023 -1.491 4.662 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.564 -0.660 5.161 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.558 -3.434 6.133 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.008 -2.600 6.656 1.00 0.00 H new ATOM 316 N CYS A 21 3.952 -1.505 3.770 1.00 0.00 N ATOM 317 CA CYS A 21 2.493 -1.480 4.080 1.00 0.00 C ATOM 318 C CYS A 21 1.798 -2.701 3.470 1.00 0.00 C ATOM 319 O CYS A 21 0.919 -3.288 4.067 1.00 0.00 O ATOM 320 CB CYS A 21 1.981 -0.190 3.437 1.00 0.00 C ATOM 321 SG CYS A 21 0.171 -0.213 3.384 1.00 0.00 S ATOM 0 H CYS A 21 4.276 -0.766 3.146 1.00 0.00 H new ATOM 0 HA CYS A 21 2.295 -1.511 5.151 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.327 0.673 4.005 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.383 -0.090 2.429 1.00 0.00 H new ATOM 326 N CYS A 22 2.183 -3.086 2.283 1.00 0.00 N ATOM 327 CA CYS A 22 1.540 -4.267 1.638 1.00 0.00 C ATOM 328 C CYS A 22 2.042 -5.563 2.281 1.00 0.00 C ATOM 329 O CYS A 22 1.342 -6.555 2.324 1.00 0.00 O ATOM 330 CB CYS A 22 1.964 -4.198 0.171 1.00 0.00 C ATOM 331 SG CYS A 22 1.309 -2.687 -0.580 1.00 0.00 S ATOM 0 H CYS A 22 2.914 -2.635 1.733 1.00 0.00 H new ATOM 0 HA CYS A 22 0.456 -4.257 1.750 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.051 -4.212 0.095 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.596 -5.072 -0.366 1.00 0.00 H new ATOM 336 N ARG A 23 3.247 -5.562 2.779 1.00 0.00 N ATOM 337 CA ARG A 23 3.792 -6.797 3.415 1.00 0.00 C ATOM 338 C ARG A 23 3.412 -6.845 4.899 1.00 0.00 C ATOM 339 O ARG A 23 3.495 -7.875 5.536 1.00 0.00 O ATOM 340 CB ARG A 23 5.309 -6.688 3.253 1.00 0.00 C ATOM 341 CG ARG A 23 5.743 -7.437 1.992 1.00 0.00 C ATOM 342 CD ARG A 23 7.257 -7.656 2.023 1.00 0.00 C ATOM 343 NE ARG A 23 7.432 -9.056 2.499 1.00 0.00 N ATOM 344 CZ ARG A 23 8.629 -9.561 2.612 1.00 0.00 C ATOM 345 NH1 ARG A 23 9.375 -9.248 3.636 1.00 0.00 N ATOM 346 NH2 ARG A 23 9.081 -10.381 1.702 1.00 0.00 N ATOM 0 H ARG A 23 3.879 -4.761 2.774 1.00 0.00 H new ATOM 0 HA ARG A 23 3.396 -7.704 2.959 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.604 -5.641 3.186 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.810 -7.105 4.127 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.228 -8.395 1.930 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.465 -6.868 1.105 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.697 -7.517 1.035 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.745 -6.947 2.692 1.00 0.00 H new ATOM 0 HE ARG A 23 6.616 -9.620 2.737 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.022 -8.608 4.348 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.311 -9.643 3.725 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.498 -10.627 0.902 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.017 -10.776 1.791 1.00 0.00 H new ATOM 360 N ALA A 24 2.999 -5.738 5.453 1.00 0.00 N ATOM 361 CA ALA A 24 2.615 -5.724 6.895 1.00 0.00 C ATOM 362 C ALA A 24 1.142 -6.110 7.056 1.00 0.00 C ATOM 363 O ALA A 24 0.743 -6.669 8.058 1.00 0.00 O ATOM 364 CB ALA A 24 2.845 -4.284 7.353 1.00 0.00 C ATOM 0 H ALA A 24 2.911 -4.843 4.971 1.00 0.00 H new ATOM 0 HA ALA A 24 3.195 -6.436 7.482 1.00 0.00 H new ATOM 0 HB1 ALA A 24 2.584 -4.192 8.407 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.894 -4.021 7.214 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.221 -3.611 6.765 1.00 0.00 H new ATOM 370 N HIS A 25 0.332 -5.814 6.077 1.00 0.00 N ATOM 371 CA HIS A 25 -1.114 -6.163 6.175 1.00 0.00 C ATOM 372 C HIS A 25 -1.383 -7.506 5.490 1.00 0.00 C ATOM 373 O HIS A 25 -2.324 -7.652 4.738 1.00 0.00 O ATOM 374 CB HIS A 25 -1.843 -5.035 5.445 1.00 0.00 C ATOM 375 CG HIS A 25 -1.847 -3.802 6.307 1.00 0.00 C ATOM 376 ND1 HIS A 25 -3.014 -3.277 6.838 1.00 0.00 N ATOM 377 CD2 HIS A 25 -0.835 -2.980 6.737 1.00 0.00 C ATOM 378 CE1 HIS A 25 -2.679 -2.186 7.552 1.00 0.00 C ATOM 379 NE2 HIS A 25 -1.363 -1.961 7.523 1.00 0.00 N ATOM 0 H HIS A 25 0.608 -5.346 5.214 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.445 -6.262 7.209 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.353 -4.826 4.494 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.866 -5.336 5.217 1.00 0.00 H new ATOM 0 HD2 HIS A 25 0.211 -3.105 6.501 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -3.388 -1.568 8.083 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -0.854 -1.204 7.979 1.00 0.00 H new ATOM 387 N GLY A 26 -0.562 -8.488 5.748 1.00 0.00 N ATOM 388 CA GLY A 26 -0.771 -9.819 5.111 1.00 0.00 C ATOM 389 C GLY A 26 -1.107 -9.626 3.632 1.00 0.00 C ATOM 390 O GLY A 26 -1.972 -10.285 3.090 1.00 0.00 O ATOM 0 H GLY A 26 0.243 -8.426 6.371 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.126 -10.429 5.215 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.579 -10.352 5.612 1.00 0.00 H new ATOM 394 N ARG A 27 -0.432 -8.722 2.975 1.00 0.00 N ATOM 395 CA ARG A 27 -0.716 -8.484 1.531 1.00 0.00 C ATOM 396 C ARG A 27 0.510 -8.829 0.683 1.00 0.00 C ATOM 397 O ARG A 27 1.416 -9.504 1.130 1.00 0.00 O ATOM 398 CB ARG A 27 -1.031 -6.990 1.431 1.00 0.00 C ATOM 399 CG ARG A 27 -2.366 -6.798 0.709 1.00 0.00 C ATOM 400 CD ARG A 27 -3.510 -7.220 1.634 1.00 0.00 C ATOM 401 NE ARG A 27 -4.726 -7.197 0.775 1.00 0.00 N ATOM 402 CZ ARG A 27 -5.794 -7.851 1.140 1.00 0.00 C ATOM 403 NH1 ARG A 27 -5.771 -9.154 1.206 1.00 0.00 N ATOM 404 NH2 ARG A 27 -6.888 -7.203 1.438 1.00 0.00 N ATOM 0 H ARG A 27 0.303 -8.139 3.375 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.537 -9.102 1.166 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.077 -6.550 2.427 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.236 -6.475 0.891 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.487 -5.755 0.416 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.386 -7.391 -0.206 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.337 -8.214 2.048 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.609 -6.536 2.477 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.724 -6.670 -0.098 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.918 -9.662 0.972 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.606 -9.665 1.491 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.908 -6.185 1.385 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.723 -7.715 1.723 1.00 0.00 H new ATOM 418 N SER A 28 0.543 -8.370 -0.537 1.00 0.00 N ATOM 419 CA SER A 28 1.708 -8.669 -1.417 1.00 0.00 C ATOM 420 C SER A 28 2.721 -7.521 -1.361 1.00 0.00 C ATOM 421 O SER A 28 2.975 -6.956 -0.316 1.00 0.00 O ATOM 422 CB SER A 28 1.115 -8.798 -2.820 1.00 0.00 C ATOM 423 OG SER A 28 0.542 -7.554 -3.201 1.00 0.00 O ATOM 0 H SER A 28 -0.187 -7.800 -0.964 1.00 0.00 H new ATOM 0 HA SER A 28 2.238 -9.572 -1.114 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.890 -9.088 -3.530 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.357 -9.582 -2.837 1.00 0.00 H new ATOM 0 HG SER A 28 -0.434 -7.637 -3.225 1.00 0.00 H new ATOM 429 N GLY A 29 3.302 -7.173 -2.476 1.00 0.00 N ATOM 430 CA GLY A 29 4.298 -6.064 -2.483 1.00 0.00 C ATOM 431 C GLY A 29 3.588 -4.734 -2.745 1.00 0.00 C ATOM 432 O GLY A 29 2.465 -4.527 -2.330 1.00 0.00 O ATOM 0 H GLY A 29 3.130 -7.608 -3.382 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.821 -6.026 -1.527 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.050 -6.243 -3.251 1.00 0.00 H new ATOM 436 N TYR A 30 4.236 -3.831 -3.429 1.00 0.00 N ATOM 437 CA TYR A 30 3.601 -2.512 -3.716 1.00 0.00 C ATOM 438 C TYR A 30 3.363 -2.357 -5.223 1.00 0.00 C ATOM 439 O TYR A 30 4.273 -2.470 -6.020 1.00 0.00 O ATOM 440 CB TYR A 30 4.612 -1.476 -3.214 1.00 0.00 C ATOM 441 CG TYR A 30 4.349 -0.138 -3.868 1.00 0.00 C ATOM 442 CD1 TYR A 30 4.788 0.097 -5.177 1.00 0.00 C ATOM 443 CD2 TYR A 30 3.669 0.863 -3.168 1.00 0.00 C ATOM 444 CE1 TYR A 30 4.545 1.334 -5.785 1.00 0.00 C ATOM 445 CE2 TYR A 30 3.425 2.101 -3.776 1.00 0.00 C ATOM 446 CZ TYR A 30 3.863 2.336 -5.085 1.00 0.00 C ATOM 447 OH TYR A 30 3.623 3.555 -5.683 1.00 0.00 O ATOM 0 H TYR A 30 5.178 -3.949 -3.802 1.00 0.00 H new ATOM 0 HA TYR A 30 2.630 -2.400 -3.233 1.00 0.00 H new ATOM 0 HB2 TYR A 30 4.540 -1.381 -2.131 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.626 -1.807 -3.438 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.314 -0.676 -5.717 1.00 0.00 H new ATOM 0 HD2 TYR A 30 3.332 0.682 -2.158 1.00 0.00 H new ATOM 0 HE1 TYR A 30 4.884 1.515 -6.794 1.00 0.00 H new ATOM 0 HE2 TYR A 30 2.899 2.874 -3.235 1.00 0.00 H new ATOM 0 HH TYR A 30 2.946 4.043 -5.170 1.00 0.00 H new ATOM 457 N ALA A 31 2.146 -2.091 -5.616 1.00 0.00 N ATOM 458 CA ALA A 31 1.856 -1.920 -7.069 1.00 0.00 C ATOM 459 C ALA A 31 1.809 -0.439 -7.424 1.00 0.00 C ATOM 460 O ALA A 31 2.523 0.031 -8.287 1.00 0.00 O ATOM 461 CB ALA A 31 0.474 -2.532 -7.285 1.00 0.00 C ATOM 0 H ALA A 31 1.343 -1.985 -4.996 1.00 0.00 H new ATOM 0 HA ALA A 31 2.620 -2.391 -7.687 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.196 -2.441 -8.335 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.495 -3.585 -7.005 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.257 -2.007 -6.669 1.00 0.00 H new ATOM 467 N TYR A 32 0.947 0.294 -6.779 1.00 0.00 N ATOM 468 CA TYR A 32 0.824 1.741 -7.094 1.00 0.00 C ATOM 469 C TYR A 32 -0.215 2.397 -6.182 1.00 0.00 C ATOM 470 O TYR A 32 -0.723 1.787 -5.260 1.00 0.00 O ATOM 471 CB TYR A 32 0.353 1.771 -8.550 1.00 0.00 C ATOM 472 CG TYR A 32 -0.704 0.707 -8.763 1.00 0.00 C ATOM 473 CD1 TYR A 32 -2.045 0.989 -8.483 1.00 0.00 C ATOM 474 CD2 TYR A 32 -0.343 -0.562 -9.243 1.00 0.00 C ATOM 475 CE1 TYR A 32 -3.026 0.010 -8.679 1.00 0.00 C ATOM 476 CE2 TYR A 32 -1.324 -1.540 -9.440 1.00 0.00 C ATOM 477 CZ TYR A 32 -2.666 -1.254 -9.160 1.00 0.00 C ATOM 478 OH TYR A 32 -3.632 -2.220 -9.355 1.00 0.00 O ATOM 0 H TYR A 32 0.323 -0.047 -6.048 1.00 0.00 H new ATOM 0 HA TYR A 32 1.758 2.284 -6.946 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.052 2.754 -8.792 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.196 1.600 -9.219 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.324 1.965 -8.114 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.692 -0.783 -9.460 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.060 0.230 -8.459 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.046 -2.516 -9.808 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.213 -3.038 -9.694 1.00 0.00 H new ATOM 488 N CYS A 33 -0.540 3.633 -6.437 1.00 0.00 N ATOM 489 CA CYS A 33 -1.553 4.331 -5.595 1.00 0.00 C ATOM 490 C CYS A 33 -2.642 4.927 -6.490 1.00 0.00 C ATOM 491 O CYS A 33 -2.391 5.809 -7.286 1.00 0.00 O ATOM 492 CB CYS A 33 -0.779 5.439 -4.877 1.00 0.00 C ATOM 493 SG CYS A 33 -1.252 5.484 -3.129 1.00 0.00 S ATOM 0 H CYS A 33 -0.147 4.192 -7.194 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.044 3.662 -4.889 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.293 5.265 -4.969 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.986 6.402 -5.344 1.00 0.00 H new ATOM 498 N SER A 34 -3.847 4.444 -6.372 1.00 0.00 N ATOM 499 CA SER A 34 -4.949 4.976 -7.222 1.00 0.00 C ATOM 500 C SER A 34 -5.713 6.074 -6.477 1.00 0.00 C ATOM 501 O SER A 34 -5.836 6.047 -5.269 1.00 0.00 O ATOM 502 CB SER A 34 -5.855 3.773 -7.490 1.00 0.00 C ATOM 503 OG SER A 34 -6.885 3.738 -6.511 1.00 0.00 O ATOM 0 H SER A 34 -4.117 3.704 -5.724 1.00 0.00 H new ATOM 0 HA SER A 34 -4.581 5.423 -8.146 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.287 3.843 -8.488 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.275 2.851 -7.458 1.00 0.00 H new ATOM 0 HG SER A 34 -6.489 3.804 -5.617 1.00 0.00 H new ATOM 509 N GLY A 35 -6.224 7.042 -7.189 1.00 0.00 N ATOM 510 CA GLY A 35 -6.979 8.141 -6.521 1.00 0.00 C ATOM 511 C GLY A 35 -8.222 7.565 -5.842 1.00 0.00 C ATOM 512 O GLY A 35 -9.198 7.236 -6.487 1.00 0.00 O ATOM 0 H GLY A 35 -6.151 7.119 -8.203 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.346 8.637 -5.785 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.268 8.896 -7.253 1.00 0.00 H new ATOM 516 N GLY A 36 -8.194 7.439 -4.545 1.00 0.00 N ATOM 517 CA GLY A 36 -9.372 6.880 -3.824 1.00 0.00 C ATOM 518 C GLY A 36 -8.922 5.712 -2.947 1.00 0.00 C ATOM 519 O GLY A 36 -9.494 5.446 -1.907 1.00 0.00 O ATOM 0 H GLY A 36 -7.406 7.699 -3.952 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -9.837 7.652 -3.211 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -10.124 6.544 -4.538 1.00 0.00 H new ATOM 523 N GLY A 37 -7.897 5.013 -3.355 1.00 0.00 N ATOM 524 CA GLY A 37 -7.409 3.863 -2.542 1.00 0.00 C ATOM 525 C GLY A 37 -6.077 3.367 -3.108 1.00 0.00 C ATOM 526 O GLY A 37 -5.806 3.498 -4.285 1.00 0.00 O ATOM 0 H GLY A 37 -7.377 5.189 -4.215 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.284 4.166 -1.502 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.144 3.058 -2.554 1.00 0.00 H new ATOM 530 N MET A 38 -5.244 2.795 -2.281 1.00 0.00 N ATOM 531 CA MET A 38 -3.932 2.290 -2.779 1.00 0.00 C ATOM 532 C MET A 38 -4.049 0.816 -3.165 1.00 0.00 C ATOM 533 O MET A 38 -4.957 0.126 -2.746 1.00 0.00 O ATOM 534 CB MET A 38 -2.963 2.456 -1.609 1.00 0.00 C ATOM 535 CG MET A 38 -1.529 2.508 -2.139 1.00 0.00 C ATOM 536 SD MET A 38 -0.883 0.826 -2.312 1.00 0.00 S ATOM 537 CE MET A 38 0.856 1.223 -2.007 1.00 0.00 C ATOM 0 H MET A 38 -5.414 2.656 -1.285 1.00 0.00 H new ATOM 0 HA MET A 38 -3.595 2.830 -3.664 1.00 0.00 H new ATOM 0 HB2 MET A 38 -3.192 3.369 -1.059 1.00 0.00 H new ATOM 0 HB3 MET A 38 -3.074 1.627 -0.910 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.505 3.018 -3.102 1.00 0.00 H new ATOM 0 HG3 MET A 38 -0.900 3.082 -1.458 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.485 0.418 -2.387 1.00 0.00 H new ATOM 0 HE2 MET A 38 1.111 2.153 -2.514 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.021 1.337 -0.936 1.00 0.00 H new ATOM 547 N TYR A 39 -3.141 0.330 -3.962 1.00 0.00 N ATOM 548 CA TYR A 39 -3.206 -1.099 -4.373 1.00 0.00 C ATOM 549 C TYR A 39 -1.848 -1.770 -4.181 1.00 0.00 C ATOM 550 O TYR A 39 -0.813 -1.189 -4.440 1.00 0.00 O ATOM 551 CB TYR A 39 -3.591 -1.061 -5.849 1.00 0.00 C ATOM 552 CG TYR A 39 -5.049 -0.698 -5.964 1.00 0.00 C ATOM 553 CD1 TYR A 39 -5.476 0.598 -5.644 1.00 0.00 C ATOM 554 CD2 TYR A 39 -5.976 -1.659 -6.379 1.00 0.00 C ATOM 555 CE1 TYR A 39 -6.832 0.929 -5.741 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.332 -1.327 -6.478 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.760 -0.033 -6.158 1.00 0.00 C ATOM 558 OH TYR A 39 -9.098 0.295 -6.254 1.00 0.00 O ATOM 0 H TYR A 39 -2.358 0.859 -4.346 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.920 -1.671 -3.780 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -2.978 -0.332 -6.380 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.406 -2.030 -6.312 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.760 1.340 -5.323 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.646 -2.658 -6.623 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -7.163 1.927 -5.494 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.048 -2.068 -6.801 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.605 -0.486 -6.558 1.00 0.00 H new ATOM 568 N CYS A 40 -1.844 -2.993 -3.729 1.00 0.00 N ATOM 569 CA CYS A 40 -0.551 -3.704 -3.520 1.00 0.00 C ATOM 570 C CYS A 40 -0.350 -4.762 -4.608 1.00 0.00 C ATOM 571 O CYS A 40 -1.271 -5.457 -4.988 1.00 0.00 O ATOM 572 CB CYS A 40 -0.675 -4.359 -2.142 1.00 0.00 C ATOM 573 SG CYS A 40 -0.653 -3.079 -0.861 1.00 0.00 S ATOM 0 H CYS A 40 -2.679 -3.531 -3.495 1.00 0.00 H new ATOM 0 HA CYS A 40 0.305 -3.031 -3.572 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.600 -4.933 -2.082 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.145 -5.060 -1.985 1.00 0.00 H new ATOM 578 N ASN A 41 0.847 -4.885 -5.115 1.00 0.00 N ATOM 579 CA ASN A 41 1.107 -5.893 -6.184 1.00 0.00 C ATOM 580 C ASN A 41 0.589 -7.268 -5.756 1.00 0.00 C ATOM 581 O ASN A 41 -0.602 -7.500 -5.889 1.00 0.00 O ATOM 582 CB ASN A 41 2.628 -5.917 -6.341 1.00 0.00 C ATOM 583 CG ASN A 41 2.986 -5.977 -7.827 1.00 0.00 C ATOM 584 OD1 ASN A 41 3.343 -4.977 -8.419 1.00 0.00 O ATOM 585 ND2 ASN A 41 2.903 -7.114 -8.461 1.00 0.00 N ATOM 586 OXT ASN A 41 1.394 -8.069 -5.308 1.00 0.00 O ATOM 0 H ASN A 41 1.657 -4.331 -4.835 1.00 0.00 H new ATOM 0 HA ASN A 41 0.603 -5.644 -7.118 1.00 0.00 H new ATOM 0 HB2 ASN A 41 3.065 -5.028 -5.886 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.045 -6.779 -5.820 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.138 -7.163 -9.452 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.604 -7.954 -7.965 1.00 0.00 H new TER 593 ASN A 41