USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 331 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 40 MET CE :methyl -162:sc= 0 (180deg=0) USER MOD Set 2.1: A 36 GLN : amide:sc= 0.462 K(o=-0.84,f=-1.4) USER MOD Set 2.2: A 38 ASN : amide:sc= -1.3! X(o=-0.84!,f=-0.79) USER MOD Single : A 7 MET CE :methyl -167:sc= -2.96 (180deg=-3.01) USER MOD Single : A 9 THR OG1 : rot -74:sc= -2.38! USER MOD Single : A 10 LYS NZ :NH3+ -162:sc= 0.599 (180deg=0.451) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 150:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0313 USER MOD Single : A 31 SER OG : rot 117:sc= -0.719 USER MOD Single : A 33 HIS : no HE2:sc= 1.06 K(o=1.1,f=-4.4!) USER MOD Single : A 35 GLN : amide:sc= -1.37 K(o=-1.4,f=0) USER MOD Single : A 41 GLN : amide:sc= -0.538 K(o=-0.54,f=-1.3) USER MOD Single : A 43 ASN : amide:sc= 0.546 K(o=0.55,f=-3.5!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0.208 K(o=0.21,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 34 N VAL A 6 1.503 2.816 10.078 1.00 0.00 N ATOM 35 CA VAL A 6 1.007 3.954 9.287 1.00 0.00 C ATOM 36 C VAL A 6 1.761 4.111 7.972 1.00 0.00 C ATOM 37 O VAL A 6 2.700 4.903 7.855 1.00 0.00 O ATOM 38 CB VAL A 6 0.985 5.305 10.061 1.00 0.00 C ATOM 39 CG1 VAL A 6 -0.148 5.316 11.075 1.00 0.00 C ATOM 40 CG2 VAL A 6 2.308 5.596 10.756 1.00 0.00 C ATOM 0 HA VAL A 6 -0.031 3.703 9.069 1.00 0.00 H new ATOM 0 HB VAL A 6 0.823 6.092 9.325 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.150 6.267 11.608 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.099 5.187 10.559 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.008 4.502 11.786 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.241 6.549 11.281 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.526 4.802 11.470 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.105 5.646 10.014 1.00 0.00 H new ATOM 50 N MET A 7 1.331 3.352 6.978 1.00 0.00 N ATOM 51 CA MET A 7 2.009 3.329 5.698 1.00 0.00 C ATOM 52 C MET A 7 1.802 4.659 4.986 1.00 0.00 C ATOM 53 O MET A 7 0.696 4.979 4.537 1.00 0.00 O ATOM 54 CB MET A 7 1.505 2.152 4.851 1.00 0.00 C ATOM 55 CG MET A 7 2.340 1.880 3.605 1.00 0.00 C ATOM 56 SD MET A 7 1.906 2.940 2.211 1.00 0.00 S ATOM 57 CE MET A 7 0.220 2.417 1.913 1.00 0.00 C ATOM 0 H MET A 7 0.514 2.744 7.035 1.00 0.00 H new ATOM 0 HA MET A 7 3.079 3.188 5.854 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.490 1.254 5.469 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.476 2.349 4.550 1.00 0.00 H new ATOM 0 HG2 MET A 7 3.394 2.020 3.845 1.00 0.00 H new ATOM 0 HG3 MET A 7 2.215 0.837 3.313 1.00 0.00 H new ATOM 0 HE1 MET A 7 -0.116 2.802 0.950 1.00 0.00 H new ATOM 0 HE2 MET A 7 0.173 1.328 1.905 1.00 0.00 H new ATOM 0 HE3 MET A 7 -0.425 2.802 2.702 1.00 0.00 H new ATOM 67 N ALA A 8 2.868 5.440 4.928 1.00 0.00 N ATOM 68 CA ALA A 8 2.828 6.760 4.331 1.00 0.00 C ATOM 69 C ALA A 8 3.015 6.669 2.829 1.00 0.00 C ATOM 70 O ALA A 8 3.979 6.069 2.346 1.00 0.00 O ATOM 71 CB ALA A 8 3.899 7.647 4.942 1.00 0.00 C ATOM 0 H ALA A 8 3.783 5.175 5.293 1.00 0.00 H new ATOM 0 HA ALA A 8 1.852 7.201 4.532 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.858 8.635 4.484 1.00 0.00 H new ATOM 0 HB2 ALA A 8 3.729 7.736 6.015 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.880 7.207 4.766 1.00 0.00 H new ATOM 77 N THR A 9 2.098 7.259 2.092 1.00 0.00 N ATOM 78 CA THR A 9 2.173 7.241 0.648 1.00 0.00 C ATOM 79 C THR A 9 2.840 8.503 0.119 1.00 0.00 C ATOM 80 O THR A 9 3.006 9.484 0.846 1.00 0.00 O ATOM 81 CB THR A 9 0.779 7.114 0.028 1.00 0.00 C ATOM 82 OG1 THR A 9 -0.087 8.100 0.596 1.00 0.00 O ATOM 83 CG2 THR A 9 0.202 5.725 0.257 1.00 0.00 C ATOM 0 H THR A 9 1.292 7.757 2.470 1.00 0.00 H new ATOM 0 HA THR A 9 2.772 6.375 0.367 1.00 0.00 H new ATOM 0 HB THR A 9 0.863 7.273 -1.047 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.332 7.835 1.507 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.788 5.664 -0.194 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.855 4.980 -0.198 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.126 5.535 1.328 1.00 0.00 H new ATOM 91 N LYS A 10 3.208 8.463 -1.154 1.00 0.00 N ATOM 92 CA LYS A 10 3.846 9.584 -1.837 1.00 0.00 C ATOM 93 C LYS A 10 2.959 10.829 -1.788 1.00 0.00 C ATOM 94 O LYS A 10 3.448 11.959 -1.745 1.00 0.00 O ATOM 95 CB LYS A 10 4.116 9.180 -3.287 1.00 0.00 C ATOM 96 CG LYS A 10 4.699 10.281 -4.158 1.00 0.00 C ATOM 97 CD LYS A 10 5.119 9.736 -5.515 1.00 0.00 C ATOM 98 CE LYS A 10 3.958 9.024 -6.200 1.00 0.00 C ATOM 99 NZ LYS A 10 4.338 8.454 -7.518 1.00 0.00 N ATOM 0 H LYS A 10 3.072 7.645 -1.748 1.00 0.00 H new ATOM 0 HA LYS A 10 4.784 9.827 -1.337 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.801 8.332 -3.292 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.182 8.839 -3.734 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.962 11.073 -4.292 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.559 10.728 -3.659 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.473 10.552 -6.145 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.952 9.045 -5.391 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.594 8.225 -5.554 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.135 9.725 -6.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.480 8.257 -8.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.933 9.135 -8.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.868 7.571 -7.374 1.00 0.00 H new ATOM 113 N ASP A 11 1.653 10.598 -1.780 1.00 0.00 N ATOM 114 CA ASP A 11 0.677 11.681 -1.755 1.00 0.00 C ATOM 115 C ASP A 11 0.685 12.409 -0.414 1.00 0.00 C ATOM 116 O ASP A 11 0.507 13.626 -0.355 1.00 0.00 O ATOM 117 CB ASP A 11 -0.716 11.124 -2.029 1.00 0.00 C ATOM 118 CG ASP A 11 -1.783 12.200 -2.062 1.00 0.00 C ATOM 119 OD1 ASP A 11 -1.994 12.797 -3.138 1.00 0.00 O ATOM 120 OD2 ASP A 11 -2.426 12.437 -1.020 1.00 0.00 O ATOM 0 H ASP A 11 1.242 9.664 -1.791 1.00 0.00 H new ATOM 0 HA ASP A 11 0.948 12.398 -2.530 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.710 10.595 -2.982 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.968 10.393 -1.261 1.00 0.00 H new ATOM 125 N GLY A 12 0.899 11.659 0.660 1.00 0.00 N ATOM 126 CA GLY A 12 0.887 12.246 1.989 1.00 0.00 C ATOM 127 C GLY A 12 -0.184 11.639 2.869 1.00 0.00 C ATOM 128 O GLY A 12 -0.227 11.887 4.075 1.00 0.00 O ATOM 0 H GLY A 12 1.081 10.656 0.636 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.862 12.106 2.456 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.724 13.321 1.909 1.00 0.00 H new ATOM 132 N ARG A 13 -1.057 10.848 2.264 1.00 0.00 N ATOM 133 CA ARG A 13 -2.104 10.151 3.006 1.00 0.00 C ATOM 134 C ARG A 13 -1.516 8.993 3.799 1.00 0.00 C ATOM 135 O ARG A 13 -0.833 8.120 3.248 1.00 0.00 O ATOM 136 CB ARG A 13 -3.206 9.653 2.067 1.00 0.00 C ATOM 137 CG ARG A 13 -2.709 9.432 0.657 1.00 0.00 C ATOM 138 CD ARG A 13 -3.800 8.981 -0.298 1.00 0.00 C ATOM 139 NE ARG A 13 -3.336 9.031 -1.688 1.00 0.00 N ATOM 140 CZ ARG A 13 -2.690 8.038 -2.303 1.00 0.00 C ATOM 141 NH1 ARG A 13 -2.558 6.854 -1.721 1.00 0.00 N ATOM 142 NH2 ARG A 13 -2.208 8.216 -3.527 1.00 0.00 N ATOM 0 H ARG A 13 -1.064 10.671 1.260 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.550 10.859 3.704 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.615 8.720 2.455 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.021 10.377 2.052 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.269 10.357 0.285 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.916 8.685 0.671 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.108 7.965 -0.050 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.677 9.618 -0.181 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.519 9.881 -2.221 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.952 6.695 -0.794 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.062 6.102 -2.200 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.331 9.112 -3.998 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.714 7.457 -3.996 1.00 0.00 H new ATOM 156 N MET A 14 -1.774 9.020 5.091 1.00 0.00 N ATOM 157 CA MET A 14 -1.307 7.987 6.011 1.00 0.00 C ATOM 158 C MET A 14 -2.337 6.876 6.088 1.00 0.00 C ATOM 159 O MET A 14 -3.483 7.115 6.471 1.00 0.00 O ATOM 160 CB MET A 14 -1.077 8.570 7.408 1.00 0.00 C ATOM 161 CG MET A 14 -0.069 9.704 7.447 1.00 0.00 C ATOM 162 SD MET A 14 1.593 9.176 6.992 1.00 0.00 S ATOM 163 CE MET A 14 2.467 10.736 7.062 1.00 0.00 C ATOM 0 H MET A 14 -2.315 9.759 5.540 1.00 0.00 H new ATOM 0 HA MET A 14 -0.362 7.591 5.640 1.00 0.00 H new ATOM 0 HB2 MET A 14 -2.028 8.930 7.801 1.00 0.00 H new ATOM 0 HB3 MET A 14 -0.738 7.774 8.071 1.00 0.00 H new ATOM 0 HG2 MET A 14 -0.392 10.495 6.770 1.00 0.00 H new ATOM 0 HG3 MET A 14 -0.048 10.131 8.450 1.00 0.00 H new ATOM 0 HE1 MET A 14 3.514 10.578 6.805 1.00 0.00 H new ATOM 0 HE2 MET A 14 2.021 11.435 6.355 1.00 0.00 H new ATOM 0 HE3 MET A 14 2.399 11.146 8.069 1.00 0.00 H new ATOM 173 N ILE A 15 -1.945 5.668 5.720 1.00 0.00 N ATOM 174 CA ILE A 15 -2.880 4.559 5.692 1.00 0.00 C ATOM 175 C ILE A 15 -2.652 3.607 6.859 1.00 0.00 C ATOM 176 O ILE A 15 -1.544 3.108 7.060 1.00 0.00 O ATOM 177 CB ILE A 15 -2.796 3.777 4.359 1.00 0.00 C ATOM 178 CG1 ILE A 15 -3.055 4.716 3.176 1.00 0.00 C ATOM 179 CG2 ILE A 15 -3.794 2.628 4.350 1.00 0.00 C ATOM 180 CD1 ILE A 15 -2.993 4.031 1.827 1.00 0.00 C ATOM 0 H ILE A 15 -0.993 5.432 5.439 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.878 4.989 5.781 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.792 3.362 4.264 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.037 5.174 3.296 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.322 5.523 3.197 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.721 2.090 3.405 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.574 1.948 5.173 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.804 3.022 4.465 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.186 4.760 1.040 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.003 3.597 1.684 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.744 3.243 1.784 1.00 0.00 H new ATOM 192 N LEU A 16 -3.710 3.378 7.629 1.00 0.00 N ATOM 193 CA LEU A 16 -3.684 2.406 8.713 1.00 0.00 C ATOM 194 C LEU A 16 -3.607 1.013 8.119 1.00 0.00 C ATOM 195 O LEU A 16 -4.527 0.580 7.422 1.00 0.00 O ATOM 196 CB LEU A 16 -4.936 2.528 9.590 1.00 0.00 C ATOM 197 CG LEU A 16 -5.037 3.794 10.457 1.00 0.00 C ATOM 198 CD1 LEU A 16 -3.814 3.931 11.343 1.00 0.00 C ATOM 199 CD2 LEU A 16 -5.221 5.045 9.607 1.00 0.00 C ATOM 0 H LEU A 16 -4.603 3.858 7.520 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.813 2.597 9.340 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.813 2.485 8.944 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.981 1.659 10.246 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.920 3.690 11.088 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.903 4.832 11.949 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.738 3.061 11.995 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.921 3.998 10.722 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.288 5.919 10.255 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.370 5.157 8.935 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.136 4.956 9.022 1.00 0.00 H new ATOM 211 N THR A 17 -2.519 0.321 8.389 1.00 0.00 N ATOM 212 CA THR A 17 -2.227 -0.924 7.704 1.00 0.00 C ATOM 213 C THR A 17 -1.880 -2.057 8.660 1.00 0.00 C ATOM 214 O THR A 17 -1.369 -1.835 9.755 1.00 0.00 O ATOM 215 CB THR A 17 -1.053 -0.735 6.724 1.00 0.00 C ATOM 216 OG1 THR A 17 0.002 -0.002 7.362 1.00 0.00 O ATOM 217 CG2 THR A 17 -1.498 0.001 5.471 1.00 0.00 C ATOM 0 H THR A 17 -1.821 0.599 9.079 1.00 0.00 H new ATOM 0 HA THR A 17 -3.136 -1.197 7.169 1.00 0.00 H new ATOM 0 HB THR A 17 -0.692 -1.722 6.434 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.865 -0.276 6.986 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.649 0.120 4.798 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.280 -0.571 4.971 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.885 0.983 5.744 1.00 0.00 H new ATOM 225 N ASP A 18 -2.192 -3.271 8.234 1.00 0.00 N ATOM 226 CA ASP A 18 -1.697 -4.475 8.882 1.00 0.00 C ATOM 227 C ASP A 18 -0.177 -4.520 8.748 1.00 0.00 C ATOM 228 O ASP A 18 0.375 -3.912 7.828 1.00 0.00 O ATOM 229 CB ASP A 18 -2.351 -5.693 8.229 1.00 0.00 C ATOM 230 CG ASP A 18 -1.793 -7.018 8.691 1.00 0.00 C ATOM 231 OD1 ASP A 18 -1.973 -7.364 9.875 1.00 0.00 O ATOM 232 OD2 ASP A 18 -1.212 -7.736 7.857 1.00 0.00 O ATOM 0 H ASP A 18 -2.795 -3.449 7.431 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.948 -4.477 9.943 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.421 -5.671 8.435 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.233 -5.619 7.148 1.00 0.00 H new ATOM 237 N GLY A 19 0.505 -5.228 9.642 1.00 0.00 N ATOM 238 CA GLY A 19 1.966 -5.124 9.694 1.00 0.00 C ATOM 239 C GLY A 19 2.642 -5.940 8.614 1.00 0.00 C ATOM 240 O GLY A 19 3.275 -6.958 8.908 1.00 0.00 O ATOM 0 H GLY A 19 0.089 -5.863 10.323 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.257 -4.079 9.591 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.317 -5.458 10.671 1.00 0.00 H new ATOM 244 N LYS A 20 2.554 -5.461 7.370 1.00 0.00 N ATOM 245 CA LYS A 20 2.742 -6.328 6.219 1.00 0.00 C ATOM 246 C LYS A 20 2.196 -5.722 4.926 1.00 0.00 C ATOM 247 O LYS A 20 1.038 -5.938 4.564 1.00 0.00 O ATOM 248 CB LYS A 20 2.123 -7.721 6.420 1.00 0.00 C ATOM 249 CG LYS A 20 2.312 -8.633 5.213 1.00 0.00 C ATOM 250 CD LYS A 20 2.740 -10.036 5.613 1.00 0.00 C ATOM 251 CE LYS A 20 2.927 -10.917 4.387 1.00 0.00 C ATOM 252 NZ LYS A 20 3.521 -12.242 4.721 1.00 0.00 N ATOM 0 H LYS A 20 2.356 -4.487 7.142 1.00 0.00 H new ATOM 0 HA LYS A 20 3.823 -6.434 6.125 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.571 -8.189 7.297 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.058 -7.614 6.625 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.380 -8.686 4.651 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.061 -8.202 4.548 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.671 -9.989 6.178 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.990 -10.476 6.271 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.963 -11.067 3.901 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.569 -10.405 3.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.628 -12.804 3.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.453 -12.104 5.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.897 -12.745 5.384 1.00 0.00 H new ATOM 266 N PRO A 21 3.002 -4.906 4.238 1.00 0.00 N ATOM 267 CA PRO A 21 2.696 -4.455 2.896 1.00 0.00 C ATOM 268 C PRO A 21 3.309 -5.393 1.860 1.00 0.00 C ATOM 269 O PRO A 21 4.500 -5.308 1.556 1.00 0.00 O ATOM 270 CB PRO A 21 3.346 -3.074 2.849 1.00 0.00 C ATOM 271 CG PRO A 21 4.506 -3.151 3.795 1.00 0.00 C ATOM 272 CD PRO A 21 4.264 -4.331 4.717 1.00 0.00 C ATOM 0 HA PRO A 21 1.629 -4.433 2.673 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.677 -2.829 1.840 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.643 -2.298 3.151 1.00 0.00 H new ATOM 0 HG2 PRO A 21 5.440 -3.278 3.247 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.595 -2.228 4.368 1.00 0.00 H new ATOM 0 HD2 PRO A 21 5.078 -5.054 4.661 1.00 0.00 H new ATOM 0 HD3 PRO A 21 4.189 -4.015 5.757 1.00 0.00 H new ATOM 280 N GLU A 22 2.502 -6.305 1.340 1.00 0.00 N ATOM 281 CA GLU A 22 3.000 -7.334 0.448 1.00 0.00 C ATOM 282 C GLU A 22 3.164 -6.764 -0.951 1.00 0.00 C ATOM 283 O GLU A 22 2.209 -6.677 -1.725 1.00 0.00 O ATOM 284 CB GLU A 22 2.054 -8.537 0.451 1.00 0.00 C ATOM 285 CG GLU A 22 2.683 -9.815 -0.068 1.00 0.00 C ATOM 286 CD GLU A 22 1.773 -11.017 0.083 1.00 0.00 C ATOM 287 OE1 GLU A 22 1.492 -11.420 1.237 1.00 0.00 O ATOM 288 OE2 GLU A 22 1.329 -11.564 -0.941 1.00 0.00 O ATOM 0 H GLU A 22 1.499 -6.351 1.522 1.00 0.00 H new ATOM 0 HA GLU A 22 3.975 -7.675 0.795 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.699 -8.705 1.468 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.180 -8.301 -0.156 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.939 -9.688 -1.120 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.615 -10.000 0.467 1.00 0.00 H new ATOM 295 N ILE A 23 4.377 -6.337 -1.250 1.00 0.00 N ATOM 296 CA ILE A 23 4.669 -5.690 -2.512 1.00 0.00 C ATOM 297 C ILE A 23 4.850 -6.715 -3.618 1.00 0.00 C ATOM 298 O ILE A 23 5.715 -7.588 -3.540 1.00 0.00 O ATOM 299 CB ILE A 23 5.936 -4.817 -2.419 1.00 0.00 C ATOM 300 CG1 ILE A 23 5.829 -3.852 -1.234 1.00 0.00 C ATOM 301 CG2 ILE A 23 6.146 -4.050 -3.718 1.00 0.00 C ATOM 302 CD1 ILE A 23 7.034 -2.948 -1.072 1.00 0.00 C ATOM 0 H ILE A 23 5.181 -6.429 -0.629 1.00 0.00 H new ATOM 0 HA ILE A 23 3.818 -5.051 -2.746 1.00 0.00 H new ATOM 0 HB ILE A 23 6.798 -5.465 -2.259 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.938 -3.236 -1.358 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.693 -4.428 -0.319 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.044 -3.438 -3.638 1.00 0.00 H new ATOM 0 HG22 ILE A 23 6.259 -4.754 -4.542 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.285 -3.408 -3.905 1.00 0.00 H new ATOM 0 HD11 ILE A 23 6.885 -2.294 -0.213 1.00 0.00 H new ATOM 0 HD12 ILE A 23 7.926 -3.555 -0.916 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.159 -2.344 -1.971 1.00 0.00 H new ATOM 314 N ASP A 24 4.017 -6.612 -4.636 1.00 0.00 N ATOM 315 CA ASP A 24 4.148 -7.438 -5.820 1.00 0.00 C ATOM 316 C ASP A 24 4.728 -6.594 -6.943 1.00 0.00 C ATOM 317 O ASP A 24 4.000 -5.904 -7.660 1.00 0.00 O ATOM 318 CB ASP A 24 2.796 -8.030 -6.238 1.00 0.00 C ATOM 319 CG ASP A 24 2.213 -8.954 -5.186 1.00 0.00 C ATOM 320 OD1 ASP A 24 2.819 -10.011 -4.918 1.00 0.00 O ATOM 321 OD2 ASP A 24 1.139 -8.635 -4.633 1.00 0.00 O ATOM 0 H ASP A 24 3.235 -5.958 -4.666 1.00 0.00 H new ATOM 0 HA ASP A 24 4.814 -8.272 -5.600 1.00 0.00 H new ATOM 0 HB2 ASP A 24 2.094 -7.220 -6.434 1.00 0.00 H new ATOM 0 HB3 ASP A 24 2.917 -8.579 -7.172 1.00 0.00 H new ATOM 326 N ASP A 25 6.044 -6.634 -7.079 1.00 0.00 N ATOM 327 CA ASP A 25 6.742 -5.748 -8.002 1.00 0.00 C ATOM 328 C ASP A 25 6.556 -6.212 -9.443 1.00 0.00 C ATOM 329 O ASP A 25 6.766 -5.448 -10.384 1.00 0.00 O ATOM 330 CB ASP A 25 8.229 -5.674 -7.652 1.00 0.00 C ATOM 331 CG ASP A 25 8.946 -4.579 -8.413 1.00 0.00 C ATOM 332 OD1 ASP A 25 8.865 -3.405 -7.989 1.00 0.00 O ATOM 333 OD2 ASP A 25 9.597 -4.883 -9.434 1.00 0.00 O ATOM 0 H ASP A 25 6.652 -7.270 -6.563 1.00 0.00 H new ATOM 0 HA ASP A 25 6.313 -4.750 -7.907 1.00 0.00 H new ATOM 0 HB2 ASP A 25 8.340 -5.501 -6.581 1.00 0.00 H new ATOM 0 HB3 ASP A 25 8.699 -6.633 -7.870 1.00 0.00 H new ATOM 338 N ASP A 26 6.141 -7.465 -9.599 1.00 0.00 N ATOM 339 CA ASP A 26 5.849 -8.029 -10.916 1.00 0.00 C ATOM 340 C ASP A 26 4.830 -7.166 -11.645 1.00 0.00 C ATOM 341 O ASP A 26 5.000 -6.837 -12.819 1.00 0.00 O ATOM 342 CB ASP A 26 5.316 -9.459 -10.780 1.00 0.00 C ATOM 343 CG ASP A 26 6.319 -10.391 -10.132 1.00 0.00 C ATOM 344 OD1 ASP A 26 6.359 -10.455 -8.881 1.00 0.00 O ATOM 345 OD2 ASP A 26 7.071 -11.062 -10.864 1.00 0.00 O ATOM 0 H ASP A 26 5.998 -8.114 -8.825 1.00 0.00 H new ATOM 0 HA ASP A 26 6.774 -8.051 -11.493 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.400 -9.448 -10.189 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.054 -9.841 -11.767 1.00 0.00 H new ATOM 350 N THR A 27 3.773 -6.796 -10.935 1.00 0.00 N ATOM 351 CA THR A 27 2.775 -5.885 -11.468 1.00 0.00 C ATOM 352 C THR A 27 3.098 -4.448 -11.056 1.00 0.00 C ATOM 353 O THR A 27 2.799 -3.498 -11.779 1.00 0.00 O ATOM 354 CB THR A 27 1.349 -6.264 -10.998 1.00 0.00 C ATOM 355 OG1 THR A 27 0.410 -5.254 -11.381 1.00 0.00 O ATOM 356 CG2 THR A 27 1.298 -6.470 -9.489 1.00 0.00 C ATOM 0 H THR A 27 3.586 -7.116 -9.985 1.00 0.00 H new ATOM 0 HA THR A 27 2.801 -5.963 -12.555 1.00 0.00 H new ATOM 0 HB THR A 27 1.082 -7.204 -11.481 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.486 -5.509 -11.078 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.283 -6.735 -9.192 1.00 0.00 H new ATOM 0 HG22 THR A 27 1.980 -7.273 -9.208 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.595 -5.550 -8.986 1.00 0.00 H new ATOM 364 N GLY A 28 3.745 -4.302 -9.907 1.00 0.00 N ATOM 365 CA GLY A 28 4.072 -2.987 -9.405 1.00 0.00 C ATOM 366 C GLY A 28 3.036 -2.491 -8.422 1.00 0.00 C ATOM 367 O GLY A 28 2.770 -1.292 -8.340 1.00 0.00 O ATOM 0 H GLY A 28 4.049 -5.075 -9.314 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.049 -3.014 -8.922 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.148 -2.288 -10.238 1.00 0.00 H new ATOM 371 N LEU A 29 2.448 -3.417 -7.674 1.00 0.00 N ATOM 372 CA LEU A 29 1.410 -3.077 -6.713 1.00 0.00 C ATOM 373 C LEU A 29 1.840 -3.464 -5.306 1.00 0.00 C ATOM 374 O LEU A 29 2.705 -4.316 -5.122 1.00 0.00 O ATOM 375 CB LEU A 29 0.100 -3.797 -7.050 1.00 0.00 C ATOM 376 CG LEU A 29 -0.404 -3.634 -8.488 1.00 0.00 C ATOM 377 CD1 LEU A 29 -1.735 -4.347 -8.665 1.00 0.00 C ATOM 378 CD2 LEU A 29 -0.535 -2.165 -8.858 1.00 0.00 C ATOM 0 H LEU A 29 2.674 -4.411 -7.716 1.00 0.00 H new ATOM 0 HA LEU A 29 1.251 -2.000 -6.763 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.231 -4.860 -6.850 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.674 -3.438 -6.372 1.00 0.00 H new ATOM 0 HG LEU A 29 0.328 -4.086 -9.157 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.081 -4.223 -9.691 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.611 -5.408 -8.450 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.469 -3.922 -7.981 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.894 -2.079 -9.883 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.242 -1.682 -8.184 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.437 -1.680 -8.772 1.00 0.00 H new ATOM 390 N VAL A 30 1.234 -2.834 -4.317 1.00 0.00 N ATOM 391 CA VAL A 30 1.477 -3.173 -2.923 1.00 0.00 C ATOM 392 C VAL A 30 0.183 -3.639 -2.276 1.00 0.00 C ATOM 393 O VAL A 30 -0.743 -2.850 -2.079 1.00 0.00 O ATOM 394 CB VAL A 30 2.048 -1.978 -2.128 1.00 0.00 C ATOM 395 CG1 VAL A 30 2.241 -2.343 -0.660 1.00 0.00 C ATOM 396 CG2 VAL A 30 3.359 -1.508 -2.741 1.00 0.00 C ATOM 0 H VAL A 30 0.563 -2.078 -4.453 1.00 0.00 H new ATOM 0 HA VAL A 30 2.218 -3.972 -2.903 1.00 0.00 H new ATOM 0 HB VAL A 30 1.329 -1.160 -2.180 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.644 -1.485 -0.122 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.282 -2.626 -0.226 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.935 -3.180 -0.581 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.747 -0.666 -2.168 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.082 -2.323 -2.723 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.188 -1.198 -3.772 1.00 0.00 H new ATOM 406 N SER A 31 0.121 -4.921 -1.972 1.00 0.00 N ATOM 407 CA SER A 31 -1.057 -5.515 -1.371 1.00 0.00 C ATOM 408 C SER A 31 -0.984 -5.411 0.150 1.00 0.00 C ATOM 409 O SER A 31 -0.216 -6.128 0.791 1.00 0.00 O ATOM 410 CB SER A 31 -1.159 -6.981 -1.792 1.00 0.00 C ATOM 411 OG SER A 31 -1.059 -7.125 -3.202 1.00 0.00 O ATOM 0 H SER A 31 0.884 -5.578 -2.134 1.00 0.00 H new ATOM 0 HA SER A 31 -1.942 -4.978 -1.713 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.368 -7.555 -1.309 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.108 -7.394 -1.449 1.00 0.00 H new ATOM 0 HG SER A 31 -0.263 -7.653 -3.421 1.00 0.00 H new ATOM 417 N TYR A 32 -1.760 -4.511 0.727 1.00 0.00 N ATOM 418 CA TYR A 32 -1.756 -4.333 2.171 1.00 0.00 C ATOM 419 C TYR A 32 -3.091 -4.761 2.755 1.00 0.00 C ATOM 420 O TYR A 32 -4.015 -5.120 2.021 1.00 0.00 O ATOM 421 CB TYR A 32 -1.455 -2.872 2.546 1.00 0.00 C ATOM 422 CG TYR A 32 -2.567 -1.892 2.220 1.00 0.00 C ATOM 423 CD1 TYR A 32 -2.653 -1.292 0.972 1.00 0.00 C ATOM 424 CD2 TYR A 32 -3.530 -1.565 3.168 1.00 0.00 C ATOM 425 CE1 TYR A 32 -3.664 -0.396 0.681 1.00 0.00 C ATOM 426 CE2 TYR A 32 -4.542 -0.672 2.883 1.00 0.00 C ATOM 427 CZ TYR A 32 -4.605 -0.092 1.637 1.00 0.00 C ATOM 428 OH TYR A 32 -5.611 0.799 1.342 1.00 0.00 O ATOM 0 H TYR A 32 -2.398 -3.895 0.223 1.00 0.00 H new ATOM 0 HA TYR A 32 -0.968 -4.960 2.589 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.246 -2.821 3.615 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -0.549 -2.558 2.028 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.919 -1.529 0.216 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.485 -2.019 4.147 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.715 0.064 -0.295 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.280 -0.430 3.633 1.00 0.00 H new ATOM 0 HH TYR A 32 -6.194 0.905 2.123 1.00 0.00 H new ATOM 438 N HIS A 33 -3.190 -4.740 4.073 1.00 0.00 N ATOM 439 CA HIS A 33 -4.446 -5.020 4.740 1.00 0.00 C ATOM 440 C HIS A 33 -4.892 -3.783 5.504 1.00 0.00 C ATOM 441 O HIS A 33 -4.110 -3.206 6.260 1.00 0.00 O ATOM 442 CB HIS A 33 -4.317 -6.200 5.711 1.00 0.00 C ATOM 443 CG HIS A 33 -3.780 -7.458 5.097 1.00 0.00 C ATOM 444 ND1 HIS A 33 -2.684 -8.130 5.599 1.00 0.00 N ATOM 445 CD2 HIS A 33 -4.204 -8.176 4.033 1.00 0.00 C ATOM 446 CE1 HIS A 33 -2.455 -9.201 4.866 1.00 0.00 C ATOM 447 NE2 HIS A 33 -3.365 -9.254 3.910 1.00 0.00 N ATOM 0 H HIS A 33 -2.414 -4.532 4.701 1.00 0.00 H new ATOM 0 HA HIS A 33 -5.183 -5.286 3.983 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.666 -5.906 6.534 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.297 -6.410 6.139 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -2.137 -7.843 6.410 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.046 -7.944 3.398 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -1.659 -9.914 5.021 1.00 0.00 H new ATOM 456 N ASP A 34 -6.131 -3.365 5.281 1.00 0.00 N ATOM 457 CA ASP A 34 -6.708 -2.233 6.008 1.00 0.00 C ATOM 458 C ASP A 34 -6.825 -2.533 7.491 1.00 0.00 C ATOM 459 O ASP A 34 -6.708 -3.685 7.912 1.00 0.00 O ATOM 460 CB ASP A 34 -8.103 -1.899 5.475 1.00 0.00 C ATOM 461 CG ASP A 34 -8.171 -0.558 4.777 1.00 0.00 C ATOM 462 OD1 ASP A 34 -7.175 0.193 4.813 1.00 0.00 O ATOM 463 OD2 ASP A 34 -9.238 -0.237 4.223 1.00 0.00 O ATOM 0 H ASP A 34 -6.760 -3.792 4.601 1.00 0.00 H new ATOM 0 HA ASP A 34 -6.039 -1.386 5.859 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.415 -2.679 4.780 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.812 -1.907 6.303 1.00 0.00 H new ATOM 468 N GLN A 35 -7.089 -1.496 8.277 1.00 0.00 N ATOM 469 CA GLN A 35 -7.405 -1.674 9.690 1.00 0.00 C ATOM 470 C GLN A 35 -8.690 -2.488 9.830 1.00 0.00 C ATOM 471 O GLN A 35 -8.933 -3.130 10.851 1.00 0.00 O ATOM 472 CB GLN A 35 -7.563 -0.319 10.385 1.00 0.00 C ATOM 473 CG GLN A 35 -8.653 0.551 9.779 1.00 0.00 C ATOM 474 CD GLN A 35 -8.864 1.847 10.531 1.00 0.00 C ATOM 475 OE1 GLN A 35 -9.654 1.913 11.469 1.00 0.00 O ATOM 476 NE2 GLN A 35 -8.167 2.886 10.115 1.00 0.00 N ATOM 0 H GLN A 35 -7.091 -0.526 7.962 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.584 -2.209 10.167 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -7.785 -0.484 11.439 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -6.615 0.216 10.339 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -8.397 0.776 8.744 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.588 -0.008 9.761 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -7.522 2.786 9.332 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -8.273 3.789 10.577 1.00 0.00 H new ATOM 485 N GLN A 36 -9.505 -2.452 8.778 1.00 0.00 N ATOM 486 CA GLN A 36 -10.736 -3.226 8.721 1.00 0.00 C ATOM 487 C GLN A 36 -10.415 -4.699 8.496 1.00 0.00 C ATOM 488 O GLN A 36 -11.165 -5.581 8.915 1.00 0.00 O ATOM 489 CB GLN A 36 -11.623 -2.728 7.580 1.00 0.00 C ATOM 490 CG GLN A 36 -11.891 -1.232 7.600 1.00 0.00 C ATOM 491 CD GLN A 36 -12.682 -0.782 6.388 1.00 0.00 C ATOM 492 OE1 GLN A 36 -13.492 -1.539 5.852 1.00 0.00 O ATOM 493 NE2 GLN A 36 -12.441 0.437 5.935 1.00 0.00 N ATOM 0 H GLN A 36 -9.329 -1.888 7.947 1.00 0.00 H new ATOM 0 HA GLN A 36 -11.263 -3.106 9.667 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.154 -2.988 6.631 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -12.576 -3.256 7.620 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -12.438 -0.974 8.507 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.944 -0.694 7.635 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.762 1.032 6.409 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -12.934 0.782 5.112 1.00 0.00 H new ATOM 502 N GLY A 37 -9.285 -4.952 7.842 1.00 0.00 N ATOM 503 CA GLY A 37 -8.883 -6.310 7.543 1.00 0.00 C ATOM 504 C GLY A 37 -9.005 -6.653 6.069 1.00 0.00 C ATOM 505 O GLY A 37 -8.822 -7.806 5.682 1.00 0.00 O ATOM 0 H GLY A 37 -8.639 -4.234 7.513 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.850 -6.456 7.860 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.495 -7.001 8.123 1.00 0.00 H new ATOM 509 N ASN A 38 -9.310 -5.657 5.240 1.00 0.00 N ATOM 510 CA ASN A 38 -9.473 -5.890 3.806 1.00 0.00 C ATOM 511 C ASN A 38 -8.119 -6.038 3.133 1.00 0.00 C ATOM 512 O ASN A 38 -7.136 -5.437 3.565 1.00 0.00 O ATOM 513 CB ASN A 38 -10.234 -4.748 3.120 1.00 0.00 C ATOM 514 CG ASN A 38 -11.562 -4.421 3.769 1.00 0.00 C ATOM 515 OD1 ASN A 38 -12.535 -5.164 3.637 1.00 0.00 O ATOM 516 ND2 ASN A 38 -11.626 -3.275 4.428 1.00 0.00 N ATOM 0 H ASN A 38 -9.448 -4.690 5.532 1.00 0.00 H new ATOM 0 HA ASN A 38 -10.050 -6.809 3.703 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -9.609 -3.855 3.123 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -10.406 -5.014 2.077 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -12.506 -2.978 4.850 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -10.796 -2.689 4.514 1.00 0.00 H new ATOM 523 N ALA A 39 -8.074 -6.835 2.079 1.00 0.00 N ATOM 524 CA ALA A 39 -6.871 -6.985 1.274 1.00 0.00 C ATOM 525 C ALA A 39 -6.997 -6.131 0.023 1.00 0.00 C ATOM 526 O ALA A 39 -7.865 -6.370 -0.815 1.00 0.00 O ATOM 527 CB ALA A 39 -6.645 -8.446 0.914 1.00 0.00 C ATOM 0 H ALA A 39 -8.864 -7.394 1.758 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.008 -6.650 1.849 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -5.741 -8.537 0.312 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -6.534 -9.033 1.826 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.498 -8.817 0.346 1.00 0.00 H new ATOM 533 N MET A 40 -6.146 -5.126 -0.094 1.00 0.00 N ATOM 534 CA MET A 40 -6.270 -4.147 -1.164 1.00 0.00 C ATOM 535 C MET A 40 -4.902 -3.659 -1.625 1.00 0.00 C ATOM 536 O MET A 40 -3.963 -3.560 -0.832 1.00 0.00 O ATOM 537 CB MET A 40 -7.144 -2.988 -0.684 1.00 0.00 C ATOM 538 CG MET A 40 -6.775 -2.503 0.708 1.00 0.00 C ATOM 539 SD MET A 40 -8.211 -2.009 1.680 1.00 0.00 S ATOM 540 CE MET A 40 -8.766 -0.572 0.774 1.00 0.00 C ATOM 0 H MET A 40 -5.362 -4.965 0.538 1.00 0.00 H new ATOM 0 HA MET A 40 -6.745 -4.615 -2.026 1.00 0.00 H new ATOM 0 HB2 MET A 40 -7.057 -2.159 -1.387 1.00 0.00 H new ATOM 0 HB3 MET A 40 -8.188 -3.301 -0.689 1.00 0.00 H new ATOM 0 HG2 MET A 40 -6.241 -3.295 1.234 1.00 0.00 H new ATOM 0 HG3 MET A 40 -6.091 -1.659 0.624 1.00 0.00 H new ATOM 0 HE1 MET A 40 -9.427 0.023 1.405 1.00 0.00 H new ATOM 0 HE2 MET A 40 -7.905 0.029 0.482 1.00 0.00 H new ATOM 0 HE3 MET A 40 -9.305 -0.890 -0.118 1.00 0.00 H new ATOM 550 N GLN A 41 -4.796 -3.376 -2.916 1.00 0.00 N ATOM 551 CA GLN A 41 -3.522 -3.027 -3.533 1.00 0.00 C ATOM 552 C GLN A 41 -3.431 -1.532 -3.825 1.00 0.00 C ATOM 553 O GLN A 41 -4.431 -0.889 -4.144 1.00 0.00 O ATOM 554 CB GLN A 41 -3.335 -3.784 -4.857 1.00 0.00 C ATOM 555 CG GLN A 41 -3.074 -5.278 -4.722 1.00 0.00 C ATOM 556 CD GLN A 41 -4.271 -6.066 -4.221 1.00 0.00 C ATOM 557 OE1 GLN A 41 -4.432 -6.277 -3.021 1.00 0.00 O ATOM 558 NE2 GLN A 41 -5.125 -6.501 -5.134 1.00 0.00 N ATOM 0 H GLN A 41 -5.585 -3.381 -3.562 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.742 -3.306 -2.824 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -4.227 -3.642 -5.467 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.503 -3.334 -5.399 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -2.770 -5.673 -5.691 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -2.238 -5.431 -4.039 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -4.959 -6.307 -6.121 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -5.949 -7.030 -4.850 1.00 0.00 H new ATOM 567 N ILE A 42 -2.226 -0.989 -3.702 1.00 0.00 N ATOM 568 CA ILE A 42 -1.912 0.335 -4.230 1.00 0.00 C ATOM 569 C ILE A 42 -0.746 0.203 -5.192 1.00 0.00 C ATOM 570 O ILE A 42 -0.257 -0.899 -5.414 1.00 0.00 O ATOM 571 CB ILE A 42 -1.544 1.365 -3.142 1.00 0.00 C ATOM 572 CG1 ILE A 42 -0.237 0.992 -2.438 1.00 0.00 C ATOM 573 CG2 ILE A 42 -2.671 1.495 -2.138 1.00 0.00 C ATOM 574 CD1 ILE A 42 0.454 2.183 -1.818 1.00 0.00 C ATOM 0 H ILE A 42 -1.443 -1.449 -3.237 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.811 0.706 -4.722 1.00 0.00 H new ATOM 0 HB ILE A 42 -1.394 2.328 -3.629 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.445 0.254 -1.663 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.435 0.520 -3.155 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.397 2.225 -1.376 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -3.576 1.825 -2.648 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.851 0.529 -1.666 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.375 1.858 -1.333 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.690 2.911 -2.594 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.203 2.641 -1.079 1.00 0.00 H new ATOM 586 N ASN A 43 -0.295 1.303 -5.764 1.00 0.00 N ATOM 587 CA ASN A 43 0.840 1.252 -6.672 1.00 0.00 C ATOM 588 C ASN A 43 2.149 1.287 -5.888 1.00 0.00 C ATOM 589 O ASN A 43 2.264 1.997 -4.891 1.00 0.00 O ATOM 590 CB ASN A 43 0.793 2.414 -7.658 1.00 0.00 C ATOM 591 CG ASN A 43 1.676 2.170 -8.870 1.00 0.00 C ATOM 592 OD1 ASN A 43 2.861 2.509 -8.869 1.00 0.00 O ATOM 593 ND2 ASN A 43 1.107 1.577 -9.912 1.00 0.00 N ATOM 0 H ASN A 43 -0.689 2.233 -5.620 1.00 0.00 H new ATOM 0 HA ASN A 43 0.787 0.318 -7.231 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.235 2.571 -7.984 1.00 0.00 H new ATOM 0 HB3 ASN A 43 1.111 3.328 -7.156 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.654 1.386 -10.752 1.00 0.00 H new ATOM 0 HD22 ASN A 43 0.123 1.312 -9.873 1.00 0.00 H new ATOM 600 N ARG A 44 3.136 0.528 -6.351 1.00 0.00 N ATOM 601 CA ARG A 44 4.428 0.439 -5.672 1.00 0.00 C ATOM 602 C ARG A 44 5.157 1.782 -5.694 1.00 0.00 C ATOM 603 O ARG A 44 5.938 2.087 -4.795 1.00 0.00 O ATOM 604 CB ARG A 44 5.288 -0.663 -6.313 1.00 0.00 C ATOM 605 CG ARG A 44 6.673 -0.821 -5.699 1.00 0.00 C ATOM 606 CD ARG A 44 7.748 -0.193 -6.574 1.00 0.00 C ATOM 607 NE ARG A 44 7.874 -0.880 -7.862 1.00 0.00 N ATOM 608 CZ ARG A 44 7.614 -0.314 -9.039 1.00 0.00 C ATOM 609 NH1 ARG A 44 7.282 0.969 -9.108 1.00 0.00 N ATOM 610 NH2 ARG A 44 7.713 -1.028 -10.153 1.00 0.00 N ATOM 0 H ARG A 44 3.067 -0.038 -7.197 1.00 0.00 H new ATOM 0 HA ARG A 44 4.250 0.179 -4.628 1.00 0.00 H new ATOM 0 HB2 ARG A 44 4.758 -1.612 -6.233 1.00 0.00 H new ATOM 0 HB3 ARG A 44 5.398 -0.448 -7.376 1.00 0.00 H new ATOM 0 HG2 ARG A 44 6.689 -0.358 -4.712 1.00 0.00 H new ATOM 0 HG3 ARG A 44 6.890 -1.880 -5.558 1.00 0.00 H new ATOM 0 HD2 ARG A 44 7.510 0.857 -6.744 1.00 0.00 H new ATOM 0 HD3 ARG A 44 8.704 -0.222 -6.052 1.00 0.00 H new ATOM 0 HE ARG A 44 8.180 -1.853 -7.857 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.225 1.528 -8.256 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.084 1.397 -10.013 1.00 0.00 H new ATOM 0 HH21 ARG A 44 7.988 -2.009 -10.107 1.00 0.00 H new ATOM 0 HH22 ARG A 44 7.514 -0.596 -11.055 1.00 0.00 H new ATOM 624 N ASP A 45 4.888 2.591 -6.710 1.00 0.00 N ATOM 625 CA ASP A 45 5.536 3.893 -6.825 1.00 0.00 C ATOM 626 C ASP A 45 4.755 4.951 -6.055 1.00 0.00 C ATOM 627 O ASP A 45 5.176 6.099 -5.944 1.00 0.00 O ATOM 628 CB ASP A 45 5.673 4.299 -8.296 1.00 0.00 C ATOM 629 CG ASP A 45 6.564 5.514 -8.483 1.00 0.00 C ATOM 630 OD1 ASP A 45 7.794 5.384 -8.302 1.00 0.00 O ATOM 631 OD2 ASP A 45 6.043 6.603 -8.806 1.00 0.00 O ATOM 0 H ASP A 45 4.232 2.373 -7.460 1.00 0.00 H new ATOM 0 HA ASP A 45 6.534 3.816 -6.393 1.00 0.00 H new ATOM 0 HB2 ASP A 45 6.081 3.463 -8.864 1.00 0.00 H new ATOM 0 HB3 ASP A 45 4.685 4.511 -8.705 1.00 0.00 H new ATOM 636 N ASP A 46 3.618 4.549 -5.502 1.00 0.00 N ATOM 637 CA ASP A 46 2.757 5.470 -4.769 1.00 0.00 C ATOM 638 C ASP A 46 3.093 5.430 -3.281 1.00 0.00 C ATOM 639 O ASP A 46 2.545 6.190 -2.484 1.00 0.00 O ATOM 640 CB ASP A 46 1.286 5.108 -5.002 1.00 0.00 C ATOM 641 CG ASP A 46 0.323 6.215 -4.603 1.00 0.00 C ATOM 642 OD1 ASP A 46 0.480 7.347 -5.104 1.00 0.00 O ATOM 643 OD2 ASP A 46 -0.610 5.949 -3.811 1.00 0.00 O ATOM 0 H ASP A 46 3.270 3.591 -5.547 1.00 0.00 H new ATOM 0 HA ASP A 46 2.926 6.484 -5.132 1.00 0.00 H new ATOM 0 HB2 ASP A 46 1.140 4.871 -6.056 1.00 0.00 H new ATOM 0 HB3 ASP A 46 1.047 4.207 -4.437 1.00 0.00 H new ATOM 648 N VAL A 47 4.013 4.543 -2.919 1.00 0.00 N ATOM 649 CA VAL A 47 4.437 4.387 -1.533 1.00 0.00 C ATOM 650 C VAL A 47 5.554 5.379 -1.209 1.00 0.00 C ATOM 651 O VAL A 47 6.328 5.756 -2.090 1.00 0.00 O ATOM 652 CB VAL A 47 4.948 2.953 -1.260 1.00 0.00 C ATOM 653 CG1 VAL A 47 4.942 2.647 0.227 1.00 0.00 C ATOM 654 CG2 VAL A 47 4.127 1.927 -2.021 1.00 0.00 C ATOM 0 H VAL A 47 4.483 3.916 -3.572 1.00 0.00 H new ATOM 0 HA VAL A 47 3.570 4.580 -0.900 1.00 0.00 H new ATOM 0 HB VAL A 47 5.977 2.894 -1.615 1.00 0.00 H new ATOM 0 HG11 VAL A 47 5.306 1.633 0.391 1.00 0.00 H new ATOM 0 HG12 VAL A 47 5.590 3.353 0.746 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.926 2.735 0.612 1.00 0.00 H new ATOM 0 HG21 VAL A 47 4.508 0.928 -1.811 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.085 1.991 -1.709 1.00 0.00 H new ATOM 0 HG23 VAL A 47 4.198 2.125 -3.091 1.00 0.00 H new ATOM 664 N SER A 48 5.636 5.801 0.046 1.00 0.00 N ATOM 665 CA SER A 48 6.663 6.743 0.462 1.00 0.00 C ATOM 666 C SER A 48 7.443 6.212 1.667 1.00 0.00 C ATOM 667 O SER A 48 8.649 5.985 1.577 1.00 0.00 O ATOM 668 CB SER A 48 6.033 8.106 0.775 1.00 0.00 C ATOM 669 OG SER A 48 6.975 9.014 1.316 1.00 0.00 O ATOM 0 H SER A 48 5.005 5.506 0.791 1.00 0.00 H new ATOM 0 HA SER A 48 7.370 6.866 -0.359 1.00 0.00 H new ATOM 0 HB2 SER A 48 5.606 8.526 -0.136 1.00 0.00 H new ATOM 0 HB3 SER A 48 5.212 7.973 1.479 1.00 0.00 H new ATOM 0 HG SER A 48 6.535 9.870 1.500 1.00 0.00 H new ATOM 675 N GLN A 49 6.756 5.993 2.781 1.00 0.00 N ATOM 676 CA GLN A 49 7.418 5.565 4.007 1.00 0.00 C ATOM 677 C GLN A 49 6.651 4.426 4.668 1.00 0.00 C ATOM 678 O GLN A 49 5.426 4.357 4.581 1.00 0.00 O ATOM 679 CB GLN A 49 7.551 6.745 4.975 1.00 0.00 C ATOM 680 CG GLN A 49 8.969 6.961 5.482 1.00 0.00 C ATOM 681 CD GLN A 49 9.495 5.776 6.262 1.00 0.00 C ATOM 682 OE1 GLN A 49 10.056 4.839 5.693 1.00 0.00 O ATOM 683 NE2 GLN A 49 9.333 5.808 7.570 1.00 0.00 N ATOM 0 H GLN A 49 5.745 6.104 2.861 1.00 0.00 H new ATOM 0 HA GLN A 49 8.414 5.203 3.750 1.00 0.00 H new ATOM 0 HB2 GLN A 49 7.210 7.653 4.477 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.891 6.582 5.827 1.00 0.00 H new ATOM 0 HG2 GLN A 49 9.628 7.156 4.636 1.00 0.00 H new ATOM 0 HG3 GLN A 49 8.993 7.848 6.115 1.00 0.00 H new ATOM 0 HE21 GLN A 49 8.863 6.601 8.006 1.00 0.00 H new ATOM 0 HE22 GLN A 49 9.678 5.040 8.146 1.00 0.00 H new ATOM 692 N ILE A 50 7.384 3.530 5.314 1.00 0.00 N ATOM 693 CA ILE A 50 6.779 2.397 6.010 1.00 0.00 C ATOM 694 C ILE A 50 7.408 2.220 7.389 1.00 0.00 C ATOM 695 O ILE A 50 6.720 2.235 8.406 1.00 0.00 O ATOM 696 CB ILE A 50 6.939 1.080 5.210 1.00 0.00 C ATOM 697 CG1 ILE A 50 6.333 1.219 3.809 1.00 0.00 C ATOM 698 CG2 ILE A 50 6.288 -0.076 5.958 1.00 0.00 C ATOM 699 CD1 ILE A 50 6.529 0.000 2.931 1.00 0.00 C ATOM 0 H ILE A 50 8.402 3.564 5.372 1.00 0.00 H new ATOM 0 HA ILE A 50 5.716 2.615 6.112 1.00 0.00 H new ATOM 0 HB ILE A 50 8.003 0.871 5.103 1.00 0.00 H new ATOM 0 HG12 ILE A 50 5.266 1.418 3.904 1.00 0.00 H new ATOM 0 HG13 ILE A 50 6.776 2.084 3.316 1.00 0.00 H new ATOM 0 HG21 ILE A 50 6.408 -0.995 5.384 1.00 0.00 H new ATOM 0 HG22 ILE A 50 6.763 -0.192 6.932 1.00 0.00 H new ATOM 0 HG23 ILE A 50 5.226 0.130 6.094 1.00 0.00 H new ATOM 0 HD11 ILE A 50 6.073 0.176 1.957 1.00 0.00 H new ATOM 0 HD12 ILE A 50 7.595 -0.189 2.804 1.00 0.00 H new ATOM 0 HD13 ILE A 50 6.061 -0.865 3.400 1.00 0.00 H new