USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 299 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 28 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 30 HIS : no HD1:sc= -3.58 X(o=-3.6,f=-3.2!) USER MOD Set 2.1: A 25 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 26 SER OG : rot 180:sc= -0.0908 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl -148:sc= -0.418 (180deg=-1.73!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 35:sc= 0.321 USER MOD Single : A 12 GLN : amide:sc= -0.996 K(o=-1,f=-0.098) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -176:sc= 0.067 (180deg=0.0552) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.125 USER MOD Single : A 29 SER OG : rot 170:sc= 0.0356 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -21:sc= 1.09 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -13.727 16.309 0.535 1.00 0.00 N ATOM 2 CA ALA A 1 -14.894 15.866 -0.272 1.00 0.00 C ATOM 3 C ALA A 1 -14.858 14.360 -0.504 1.00 0.00 C ATOM 4 O ALA A 1 -15.684 13.620 0.031 1.00 0.00 O ATOM 5 CB ALA A 1 -14.924 16.604 -1.602 1.00 0.00 C ATOM 0 H1 ALA A 1 -13.775 17.338 0.679 1.00 0.00 H new ATOM 0 H2 ALA A 1 -13.741 15.829 1.458 1.00 0.00 H new ATOM 0 H3 ALA A 1 -12.848 16.070 0.034 1.00 0.00 H new ATOM 0 HA ALA A 1 -15.801 16.102 0.284 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -15.783 16.271 -2.184 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -15.002 17.676 -1.422 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -14.008 16.395 -2.155 1.00 0.00 H new ATOM 13 N MET A 2 -13.897 13.912 -1.304 1.00 0.00 N ATOM 14 CA MET A 2 -13.754 12.492 -1.607 1.00 0.00 C ATOM 15 C MET A 2 -12.845 11.808 -0.591 1.00 0.00 C ATOM 16 O MET A 2 -13.019 10.630 -0.282 1.00 0.00 O ATOM 17 CB MET A 2 -13.193 12.304 -3.018 1.00 0.00 C ATOM 18 CG MET A 2 -13.618 11.000 -3.672 1.00 0.00 C ATOM 19 SD MET A 2 -13.821 11.152 -5.457 1.00 0.00 S ATOM 20 CE MET A 2 -15.045 12.456 -5.549 1.00 0.00 C ATOM 0 H MET A 2 -13.205 14.511 -1.755 1.00 0.00 H new ATOM 0 HA MET A 2 -14.741 12.033 -1.552 1.00 0.00 H new ATOM 0 HB2 MET A 2 -13.517 13.137 -3.643 1.00 0.00 H new ATOM 0 HB3 MET A 2 -12.104 12.342 -2.975 1.00 0.00 H new ATOM 0 HG2 MET A 2 -12.874 10.232 -3.459 1.00 0.00 H new ATOM 0 HG3 MET A 2 -14.557 10.666 -3.231 1.00 0.00 H new ATOM 0 HE1 MET A 2 -15.676 12.301 -6.424 1.00 0.00 H new ATOM 0 HE2 MET A 2 -15.661 12.441 -4.650 1.00 0.00 H new ATOM 0 HE3 MET A 2 -14.544 13.421 -5.629 1.00 0.00 H new ATOM 30 N ASP A 3 -11.875 12.556 -0.075 1.00 0.00 N ATOM 31 CA ASP A 3 -10.938 12.022 0.907 1.00 0.00 C ATOM 32 C ASP A 3 -10.150 10.852 0.327 1.00 0.00 C ATOM 33 O ASP A 3 -10.703 9.782 0.073 1.00 0.00 O ATOM 34 CB ASP A 3 -11.685 11.574 2.165 1.00 0.00 C ATOM 35 CG ASP A 3 -11.828 12.690 3.181 1.00 0.00 C ATOM 36 OD1 ASP A 3 -12.954 13.204 3.344 1.00 0.00 O ATOM 37 OD2 ASP A 3 -10.813 13.050 3.814 1.00 0.00 O ATOM 0 H ASP A 3 -11.717 13.533 -0.320 1.00 0.00 H new ATOM 0 HA ASP A 3 -10.237 12.814 1.171 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -12.674 11.211 1.887 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -11.155 10.738 2.620 1.00 0.00 H new ATOM 42 N CYS A 4 -8.854 11.064 0.119 1.00 0.00 N ATOM 43 CA CYS A 4 -7.989 10.027 -0.431 1.00 0.00 C ATOM 44 C CYS A 4 -6.703 9.903 0.380 1.00 0.00 C ATOM 45 O CYS A 4 -5.838 10.777 0.327 1.00 0.00 O ATOM 46 CB CYS A 4 -7.656 10.333 -1.892 1.00 0.00 C ATOM 47 SG CYS A 4 -9.100 10.792 -2.905 1.00 0.00 S ATOM 0 H CYS A 4 -8.380 11.944 0.323 1.00 0.00 H new ATOM 0 HA CYS A 4 -8.523 9.078 -0.378 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.930 11.145 -1.925 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.178 9.459 -2.335 1.00 0.00 H new ATOM 52 N THR A 5 -6.584 8.811 1.128 1.00 0.00 N ATOM 53 CA THR A 5 -5.403 8.572 1.949 1.00 0.00 C ATOM 54 C THR A 5 -4.175 8.337 1.076 1.00 0.00 C ATOM 55 O THR A 5 -3.724 7.204 0.913 1.00 0.00 O ATOM 56 CB THR A 5 -5.630 7.370 2.867 1.00 0.00 C ATOM 57 OG1 THR A 5 -6.831 7.521 3.603 1.00 0.00 O ATOM 58 CG2 THR A 5 -4.507 7.154 3.859 1.00 0.00 C ATOM 0 H THR A 5 -7.291 8.078 1.182 1.00 0.00 H new ATOM 0 HA THR A 5 -5.228 9.458 2.560 1.00 0.00 H new ATOM 0 HB THR A 5 -5.679 6.506 2.205 1.00 0.00 H new ATOM 0 HG1 THR A 5 -6.959 6.742 4.183 1.00 0.00 H new ATOM 0 HG21 THR A 5 -4.731 6.286 4.479 1.00 0.00 H new ATOM 0 HG22 THR A 5 -3.574 6.985 3.321 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.406 8.036 4.492 1.00 0.00 H new ATOM 66 N THR A 6 -3.638 9.416 0.515 1.00 0.00 N ATOM 67 CA THR A 6 -2.461 9.330 -0.346 1.00 0.00 C ATOM 68 C THR A 6 -1.328 8.576 0.345 1.00 0.00 C ATOM 69 O THR A 6 -0.786 9.035 1.351 1.00 0.00 O ATOM 70 CB THR A 6 -1.990 10.730 -0.742 1.00 0.00 C ATOM 71 OG1 THR A 6 -1.811 11.542 0.405 1.00 0.00 O ATOM 72 CG2 THR A 6 -2.951 11.445 -1.666 1.00 0.00 C ATOM 0 H THR A 6 -3.999 10.362 0.641 1.00 0.00 H new ATOM 0 HA THR A 6 -2.741 8.779 -1.244 1.00 0.00 H new ATOM 0 HB THR A 6 -1.048 10.580 -1.270 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.488 10.991 1.148 1.00 0.00 H new ATOM 0 HG21 THR A 6 -2.557 12.432 -1.908 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.072 10.868 -2.583 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.918 11.551 -1.174 1.00 0.00 H new ATOM 80 N GLY A 7 -0.976 7.417 -0.202 1.00 0.00 N ATOM 81 CA GLY A 7 0.090 6.618 0.373 1.00 0.00 C ATOM 82 C GLY A 7 0.561 5.518 -0.561 1.00 0.00 C ATOM 83 O GLY A 7 -0.071 5.260 -1.586 1.00 0.00 O ATOM 0 H GLY A 7 -1.410 7.017 -1.034 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.932 7.265 0.620 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.256 6.174 1.306 1.00 0.00 H new ATOM 87 N PRO A 8 1.679 4.849 -0.232 1.00 0.00 N ATOM 88 CA PRO A 8 2.227 3.769 -1.061 1.00 0.00 C ATOM 89 C PRO A 8 1.196 2.687 -1.366 1.00 0.00 C ATOM 90 O PRO A 8 1.240 2.055 -2.421 1.00 0.00 O ATOM 91 CB PRO A 8 3.360 3.199 -0.203 1.00 0.00 C ATOM 92 CG PRO A 8 3.756 4.319 0.696 1.00 0.00 C ATOM 93 CD PRO A 8 2.497 5.093 0.970 1.00 0.00 C ATOM 0 HA PRO A 8 2.553 4.133 -2.035 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.027 2.332 0.368 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.197 2.872 -0.820 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.192 3.942 1.621 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.508 4.951 0.224 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.998 4.743 1.874 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.700 6.155 1.109 1.00 0.00 H new ATOM 101 N CYS A 9 0.270 2.477 -0.436 1.00 0.00 N ATOM 102 CA CYS A 9 -0.771 1.469 -0.608 1.00 0.00 C ATOM 103 C CYS A 9 -2.065 2.100 -1.116 1.00 0.00 C ATOM 104 O CYS A 9 -3.159 1.612 -0.831 1.00 0.00 O ATOM 105 CB CYS A 9 -1.028 0.741 0.712 1.00 0.00 C ATOM 106 SG CYS A 9 -1.926 -0.833 0.529 1.00 0.00 S ATOM 0 H CYS A 9 0.219 2.991 0.444 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.425 0.750 -1.350 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.073 0.548 1.200 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.596 1.397 1.372 1.00 0.00 H new ATOM 111 N CYS A 10 -1.931 3.185 -1.871 1.00 0.00 N ATOM 112 CA CYS A 10 -3.086 3.883 -2.421 1.00 0.00 C ATOM 113 C CYS A 10 -2.906 4.124 -3.918 1.00 0.00 C ATOM 114 O CYS A 10 -2.084 4.942 -4.330 1.00 0.00 O ATOM 115 CB CYS A 10 -3.291 5.215 -1.694 1.00 0.00 C ATOM 116 SG CYS A 10 -4.982 5.472 -1.065 1.00 0.00 S ATOM 0 H CYS A 10 -1.032 3.600 -2.116 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.968 3.260 -2.275 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.593 5.271 -0.859 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.041 6.029 -2.374 1.00 0.00 H new ATOM 121 N ARG A 11 -3.678 3.403 -4.727 1.00 0.00 N ATOM 122 CA ARG A 11 -3.602 3.535 -6.179 1.00 0.00 C ATOM 123 C ARG A 11 -3.754 4.989 -6.610 1.00 0.00 C ATOM 124 O ARG A 11 -3.205 5.406 -7.629 1.00 0.00 O ATOM 125 CB ARG A 11 -4.680 2.679 -6.847 1.00 0.00 C ATOM 126 CG ARG A 11 -4.238 2.062 -8.164 1.00 0.00 C ATOM 127 CD ARG A 11 -4.971 0.760 -8.443 1.00 0.00 C ATOM 128 NE ARG A 11 -6.413 0.890 -8.242 1.00 0.00 N ATOM 129 CZ ARG A 11 -7.277 -0.109 -8.406 1.00 0.00 C ATOM 130 NH1 ARG A 11 -6.851 -1.311 -8.773 1.00 0.00 N ATOM 131 NH2 ARG A 11 -8.571 0.094 -8.202 1.00 0.00 N ATOM 0 H ARG A 11 -4.363 2.721 -4.401 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.619 3.186 -6.495 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.975 1.883 -6.163 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.563 3.293 -7.022 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.422 2.765 -8.976 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.164 1.878 -8.138 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.775 0.446 -9.468 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.583 -0.022 -7.790 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.778 1.799 -7.960 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.856 -1.473 -8.931 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.518 -2.073 -8.897 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.904 1.016 -7.919 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.233 -0.671 -8.328 1.00 0.00 H new ATOM 145 N GLN A 12 -4.503 5.749 -5.823 1.00 0.00 N ATOM 146 CA GLN A 12 -4.746 7.162 -6.099 1.00 0.00 C ATOM 147 C GLN A 12 -5.823 7.694 -5.164 1.00 0.00 C ATOM 148 O GLN A 12 -5.818 8.868 -4.791 1.00 0.00 O ATOM 149 CB GLN A 12 -5.174 7.368 -7.559 1.00 0.00 C ATOM 150 CG GLN A 12 -5.608 8.791 -7.876 1.00 0.00 C ATOM 151 CD GLN A 12 -7.054 8.874 -8.325 1.00 0.00 C ATOM 152 OE1 GLN A 12 -7.385 9.605 -9.259 1.00 0.00 O ATOM 153 NE2 GLN A 12 -7.925 8.124 -7.660 1.00 0.00 N ATOM 0 H GLN A 12 -4.959 5.407 -4.977 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.819 7.710 -5.932 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.345 7.097 -8.213 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -5.995 6.688 -7.787 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.470 9.414 -6.993 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.965 9.197 -8.657 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.607 7.533 -6.892 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.912 8.139 -7.917 1.00 0.00 H new ATOM 162 N CYS A 13 -6.746 6.816 -4.787 1.00 0.00 N ATOM 163 CA CYS A 13 -7.836 7.186 -3.892 1.00 0.00 C ATOM 164 C CYS A 13 -8.686 5.970 -3.534 1.00 0.00 C ATOM 165 O CYS A 13 -9.898 6.082 -3.350 1.00 0.00 O ATOM 166 CB CYS A 13 -8.711 8.263 -4.536 1.00 0.00 C ATOM 167 SG CYS A 13 -9.929 9.007 -3.404 1.00 0.00 S ATOM 0 H CYS A 13 -6.761 5.842 -5.088 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.399 7.583 -2.976 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.068 9.051 -4.930 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.238 7.828 -5.385 1.00 0.00 H new ATOM 172 N LYS A 14 -8.045 4.809 -3.435 1.00 0.00 N ATOM 173 CA LYS A 14 -8.743 3.578 -3.096 1.00 0.00 C ATOM 174 C LYS A 14 -7.776 2.563 -2.503 1.00 0.00 C ATOM 175 O LYS A 14 -6.915 2.030 -3.203 1.00 0.00 O ATOM 176 CB LYS A 14 -9.422 2.993 -4.336 1.00 0.00 C ATOM 177 CG LYS A 14 -10.761 2.335 -4.043 1.00 0.00 C ATOM 178 CD LYS A 14 -11.907 3.325 -4.173 1.00 0.00 C ATOM 179 CE LYS A 14 -12.974 3.082 -3.118 1.00 0.00 C ATOM 180 NZ LYS A 14 -12.810 3.983 -1.944 1.00 0.00 N ATOM 0 H LYS A 14 -7.042 4.697 -3.585 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.506 3.809 -2.353 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.569 3.787 -5.068 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.758 2.259 -4.791 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.917 1.503 -4.730 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.751 1.919 -3.036 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.524 4.341 -4.078 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.350 3.243 -5.166 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.960 3.234 -3.557 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.929 2.044 -2.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.557 3.786 -1.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.879 3.820 -1.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.879 4.973 -2.254 1.00 0.00 H new ATOM 194 N LEU A 15 -7.920 2.302 -1.206 1.00 0.00 N ATOM 195 CA LEU A 15 -7.055 1.351 -0.513 1.00 0.00 C ATOM 196 C LEU A 15 -6.883 0.075 -1.330 1.00 0.00 C ATOM 197 O LEU A 15 -7.809 -0.726 -1.453 1.00 0.00 O ATOM 198 CB LEU A 15 -7.630 1.022 0.865 1.00 0.00 C ATOM 199 CG LEU A 15 -6.601 0.956 1.996 1.00 0.00 C ATOM 200 CD1 LEU A 15 -7.171 1.556 3.272 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.158 -0.481 2.228 1.00 0.00 C ATOM 0 H LEU A 15 -8.628 2.736 -0.614 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.074 1.810 -0.388 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.379 1.773 1.118 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.146 0.064 0.807 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.729 1.541 1.705 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.425 1.500 4.065 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.437 2.598 3.097 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.060 1.000 3.570 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.426 -0.510 3.035 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.021 -1.089 2.499 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.708 -0.875 1.316 1.00 0.00 H new ATOM 213 N LYS A 16 -5.691 -0.099 -1.894 1.00 0.00 N ATOM 214 CA LYS A 16 -5.391 -1.269 -2.711 1.00 0.00 C ATOM 215 C LYS A 16 -5.865 -2.555 -2.032 1.00 0.00 C ATOM 216 O LYS A 16 -6.005 -2.606 -0.810 1.00 0.00 O ATOM 217 CB LYS A 16 -3.889 -1.350 -2.989 1.00 0.00 C ATOM 218 CG LYS A 16 -3.449 -0.537 -4.195 1.00 0.00 C ATOM 219 CD LYS A 16 -2.131 -1.043 -4.757 1.00 0.00 C ATOM 220 CE LYS A 16 -0.945 -0.354 -4.103 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.809 1.061 -4.547 1.00 0.00 N ATOM 0 H LYS A 16 -4.916 0.557 -1.799 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.926 -1.164 -3.655 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.346 -1.003 -2.110 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.612 -2.393 -3.144 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.217 -0.585 -4.967 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.347 0.510 -3.911 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.058 -2.120 -4.603 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.104 -0.873 -5.833 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.060 -0.385 -3.019 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.032 -0.899 -4.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.050 1.474 -4.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.742 1.094 -5.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.640 1.604 -4.236 1.00 0.00 H new ATOM 235 N PRO A 17 -6.119 -3.614 -2.820 1.00 0.00 N ATOM 236 CA PRO A 17 -6.581 -4.901 -2.289 1.00 0.00 C ATOM 237 C PRO A 17 -5.692 -5.419 -1.163 1.00 0.00 C ATOM 238 O PRO A 17 -4.465 -5.363 -1.251 1.00 0.00 O ATOM 239 CB PRO A 17 -6.505 -5.833 -3.500 1.00 0.00 C ATOM 240 CG PRO A 17 -6.636 -4.933 -4.679 1.00 0.00 C ATOM 241 CD PRO A 17 -5.979 -3.638 -4.288 1.00 0.00 C ATOM 0 HA PRO A 17 -7.577 -4.826 -1.852 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.562 -6.378 -3.521 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.302 -6.576 -3.478 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.154 -5.366 -5.556 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.684 -4.777 -4.936 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.933 -3.610 -4.592 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.469 -2.782 -4.753 1.00 0.00 H new ATOM 249 N ALA A 18 -6.319 -5.926 -0.106 1.00 0.00 N ATOM 250 CA ALA A 18 -5.586 -6.457 1.037 1.00 0.00 C ATOM 251 C ALA A 18 -4.684 -7.612 0.617 1.00 0.00 C ATOM 252 O ALA A 18 -5.161 -8.700 0.294 1.00 0.00 O ATOM 253 CB ALA A 18 -6.554 -6.909 2.120 1.00 0.00 C ATOM 0 H ALA A 18 -7.334 -5.980 -0.018 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.956 -5.662 1.437 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.993 -7.303 2.968 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.157 -6.061 2.446 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.207 -7.687 1.723 1.00 0.00 H new ATOM 259 N GLY A 19 -3.378 -7.368 0.622 1.00 0.00 N ATOM 260 CA GLY A 19 -2.429 -8.397 0.238 1.00 0.00 C ATOM 261 C GLY A 19 -1.698 -8.060 -1.047 1.00 0.00 C ATOM 262 O GLY A 19 -1.252 -8.953 -1.768 1.00 0.00 O ATOM 0 H GLY A 19 -2.959 -6.476 0.885 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.704 -8.536 1.040 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.954 -9.344 0.116 1.00 0.00 H new ATOM 266 N THR A 20 -1.574 -6.768 -1.334 1.00 0.00 N ATOM 267 CA THR A 20 -0.892 -6.313 -2.539 1.00 0.00 C ATOM 268 C THR A 20 0.338 -5.486 -2.184 1.00 0.00 C ATOM 269 O THR A 20 0.268 -4.573 -1.361 1.00 0.00 O ATOM 270 CB THR A 20 -1.844 -5.488 -3.408 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.999 -6.238 -3.738 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.217 -5.016 -4.702 1.00 0.00 C ATOM 0 H THR A 20 -1.938 -6.017 -0.747 1.00 0.00 H new ATOM 0 HA THR A 20 -0.569 -7.190 -3.100 1.00 0.00 H new ATOM 0 HB THR A 20 -2.099 -4.615 -2.808 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.596 -5.693 -4.292 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.946 -4.438 -5.270 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.351 -4.392 -4.480 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.902 -5.878 -5.289 1.00 0.00 H new ATOM 280 N THR A 21 1.465 -5.811 -2.809 1.00 0.00 N ATOM 281 CA THR A 21 2.711 -5.098 -2.556 1.00 0.00 C ATOM 282 C THR A 21 2.570 -3.618 -2.897 1.00 0.00 C ATOM 283 O THR A 21 1.839 -3.248 -3.816 1.00 0.00 O ATOM 284 CB THR A 21 3.855 -5.717 -3.366 1.00 0.00 C ATOM 285 OG1 THR A 21 3.378 -6.759 -4.198 1.00 0.00 O ATOM 286 CG2 THR A 21 4.955 -6.290 -2.499 1.00 0.00 C ATOM 0 H THR A 21 1.541 -6.563 -3.494 1.00 0.00 H new ATOM 0 HA THR A 21 2.941 -5.187 -1.494 1.00 0.00 H new ATOM 0 HB THR A 21 4.266 -4.899 -3.958 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.124 -7.139 -4.707 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.735 -6.713 -3.133 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.379 -5.500 -1.880 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.544 -7.071 -1.859 1.00 0.00 H new ATOM 294 N CYS A 22 3.274 -2.775 -2.148 1.00 0.00 N ATOM 295 CA CYS A 22 3.227 -1.334 -2.370 1.00 0.00 C ATOM 296 C CYS A 22 4.413 -0.874 -3.211 1.00 0.00 C ATOM 297 O CYS A 22 4.312 0.092 -3.968 1.00 0.00 O ATOM 298 CB CYS A 22 3.215 -0.591 -1.033 1.00 0.00 C ATOM 299 SG CYS A 22 4.571 -1.057 0.091 1.00 0.00 S ATOM 0 H CYS A 22 3.883 -3.065 -1.383 1.00 0.00 H new ATOM 0 HA CYS A 22 2.310 -1.105 -2.913 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.269 0.481 -1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.264 -0.778 -0.534 1.00 0.00 H new ATOM 304 N TRP A 23 5.537 -1.570 -3.074 1.00 0.00 N ATOM 305 CA TRP A 23 6.742 -1.232 -3.822 1.00 0.00 C ATOM 306 C TRP A 23 7.330 -2.467 -4.494 1.00 0.00 C ATOM 307 O TRP A 23 7.227 -2.635 -5.709 1.00 0.00 O ATOM 308 CB TRP A 23 7.779 -0.591 -2.897 1.00 0.00 C ATOM 309 CG TRP A 23 9.043 -0.198 -3.600 1.00 0.00 C ATOM 310 CD1 TRP A 23 9.169 0.190 -4.903 1.00 0.00 C ATOM 311 CD2 TRP A 23 10.360 -0.157 -3.039 1.00 0.00 C ATOM 312 NE1 TRP A 23 10.484 0.471 -5.186 1.00 0.00 N ATOM 313 CE2 TRP A 23 11.235 0.265 -4.058 1.00 0.00 C ATOM 314 CE3 TRP A 23 10.885 -0.436 -1.773 1.00 0.00 C ATOM 315 CZ2 TRP A 23 12.603 0.415 -3.850 1.00 0.00 C ATOM 316 CZ3 TRP A 23 12.243 -0.287 -1.568 1.00 0.00 C ATOM 317 CH2 TRP A 23 13.089 0.136 -2.602 1.00 0.00 C ATOM 0 H TRP A 23 5.638 -2.372 -2.452 1.00 0.00 H new ATOM 0 HA TRP A 23 6.470 -0.517 -4.598 1.00 0.00 H new ATOM 0 HB2 TRP A 23 7.342 0.292 -2.431 1.00 0.00 H new ATOM 0 HB3 TRP A 23 8.020 -1.289 -2.095 1.00 0.00 H new ATOM 0 HD1 TRP A 23 8.354 0.265 -5.608 1.00 0.00 H new ATOM 0 HE1 TRP A 23 10.843 0.782 -6.089 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.240 -0.762 -0.970 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 13.257 0.740 -4.645 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 12.660 -0.500 -0.595 1.00 0.00 H new ATOM 0 HH2 TRP A 23 14.146 0.244 -2.410 1.00 0.00 H new ATOM 328 N ARG A 24 7.947 -3.327 -3.695 1.00 0.00 N ATOM 329 CA ARG A 24 8.554 -4.551 -4.206 1.00 0.00 C ATOM 330 C ARG A 24 9.605 -4.236 -5.266 1.00 0.00 C ATOM 331 O ARG A 24 9.306 -4.201 -6.460 1.00 0.00 O ATOM 332 CB ARG A 24 7.482 -5.471 -4.793 1.00 0.00 C ATOM 333 CG ARG A 24 7.817 -6.948 -4.676 1.00 0.00 C ATOM 334 CD ARG A 24 7.257 -7.742 -5.845 1.00 0.00 C ATOM 335 NE ARG A 24 8.268 -7.999 -6.867 1.00 0.00 N ATOM 336 CZ ARG A 24 9.325 -8.787 -6.683 1.00 0.00 C ATOM 337 NH1 ARG A 24 9.512 -9.397 -5.519 1.00 0.00 N ATOM 338 NH2 ARG A 24 10.197 -8.968 -7.665 1.00 0.00 N ATOM 0 H ARG A 24 8.041 -3.200 -2.687 1.00 0.00 H new ATOM 0 HA ARG A 24 9.043 -5.058 -3.374 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.535 -5.281 -4.287 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.338 -5.222 -5.844 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.899 -7.074 -4.634 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.414 -7.340 -3.742 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.860 -8.690 -5.482 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.424 -7.196 -6.288 1.00 0.00 H new ATOM 0 HE ARG A 24 8.158 -7.548 -7.775 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.844 -9.263 -4.760 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.324 -10.000 -5.384 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.058 -8.503 -8.562 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.007 -9.572 -7.523 1.00 0.00 H new ATOM 352 N THR A 25 10.837 -4.007 -4.822 1.00 0.00 N ATOM 353 CA THR A 25 11.932 -3.696 -5.733 1.00 0.00 C ATOM 354 C THR A 25 12.537 -4.969 -6.312 1.00 0.00 C ATOM 355 O THR A 25 12.885 -5.024 -7.492 1.00 0.00 O ATOM 356 CB THR A 25 13.010 -2.887 -5.011 1.00 0.00 C ATOM 357 OG1 THR A 25 14.127 -2.673 -5.856 1.00 0.00 O ATOM 358 CG2 THR A 25 13.511 -3.552 -3.747 1.00 0.00 C ATOM 0 H THR A 25 11.102 -4.031 -3.837 1.00 0.00 H new ATOM 0 HA THR A 25 11.530 -3.101 -6.553 1.00 0.00 H new ATOM 0 HB THR A 25 12.532 -1.945 -4.742 1.00 0.00 H new ATOM 0 HG1 THR A 25 14.805 -2.152 -5.377 1.00 0.00 H new ATOM 0 HG21 THR A 25 14.274 -2.926 -3.284 1.00 0.00 H new ATOM 0 HG22 THR A 25 12.681 -3.686 -3.053 1.00 0.00 H new ATOM 0 HG23 THR A 25 13.939 -4.524 -3.992 1.00 0.00 H new ATOM 366 N SER A 26 12.658 -5.992 -5.473 1.00 0.00 N ATOM 367 CA SER A 26 13.221 -7.269 -5.898 1.00 0.00 C ATOM 368 C SER A 26 13.237 -8.266 -4.745 1.00 0.00 C ATOM 369 O SER A 26 12.970 -9.453 -4.933 1.00 0.00 O ATOM 370 CB SER A 26 14.639 -7.074 -6.438 1.00 0.00 C ATOM 371 OG SER A 26 15.264 -5.953 -5.838 1.00 0.00 O ATOM 0 H SER A 26 12.374 -5.962 -4.494 1.00 0.00 H new ATOM 0 HA SER A 26 12.590 -7.668 -6.693 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.230 -7.969 -6.247 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.604 -6.939 -7.519 1.00 0.00 H new ATOM 0 HG SER A 26 16.169 -5.851 -6.199 1.00 0.00 H new ATOM 377 N VAL A 27 13.552 -7.775 -3.553 1.00 0.00 N ATOM 378 CA VAL A 27 13.605 -8.621 -2.366 1.00 0.00 C ATOM 379 C VAL A 27 12.622 -8.141 -1.304 1.00 0.00 C ATOM 380 O VAL A 27 11.965 -8.945 -0.643 1.00 0.00 O ATOM 381 CB VAL A 27 15.021 -8.652 -1.759 1.00 0.00 C ATOM 382 CG1 VAL A 27 15.100 -9.674 -0.635 1.00 0.00 C ATOM 383 CG2 VAL A 27 16.059 -8.949 -2.832 1.00 0.00 C ATOM 0 H VAL A 27 13.775 -6.794 -3.382 1.00 0.00 H new ATOM 0 HA VAL A 27 13.331 -9.627 -2.684 1.00 0.00 H new ATOM 0 HB VAL A 27 15.236 -7.669 -1.341 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.108 -9.681 -0.219 1.00 0.00 H new ATOM 0 HG12 VAL A 27 14.387 -9.411 0.146 1.00 0.00 H new ATOM 0 HG13 VAL A 27 14.862 -10.663 -1.025 1.00 0.00 H new ATOM 0 HG21 VAL A 27 17.052 -8.966 -2.383 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.848 -9.918 -3.284 1.00 0.00 H new ATOM 0 HG23 VAL A 27 16.021 -8.175 -3.599 1.00 0.00 H new ATOM 393 N SER A 28 12.528 -6.827 -1.148 1.00 0.00 N ATOM 394 CA SER A 28 11.627 -6.235 -0.167 1.00 0.00 C ATOM 395 C SER A 28 10.209 -6.133 -0.722 1.00 0.00 C ATOM 396 O SER A 28 9.822 -5.106 -1.279 1.00 0.00 O ATOM 397 CB SER A 28 12.129 -4.849 0.245 1.00 0.00 C ATOM 398 OG SER A 28 12.773 -4.894 1.507 1.00 0.00 O ATOM 0 H SER A 28 13.065 -6.150 -1.689 1.00 0.00 H new ATOM 0 HA SER A 28 11.608 -6.882 0.710 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.822 -4.471 -0.507 1.00 0.00 H new ATOM 0 HB3 SER A 28 11.291 -4.153 0.285 1.00 0.00 H new ATOM 0 HG SER A 28 13.086 -3.997 1.747 1.00 0.00 H new ATOM 404 N SER A 29 9.440 -7.205 -0.565 1.00 0.00 N ATOM 405 CA SER A 29 8.065 -7.237 -1.049 1.00 0.00 C ATOM 406 C SER A 29 7.086 -6.907 0.074 1.00 0.00 C ATOM 407 O SER A 29 6.468 -7.800 0.654 1.00 0.00 O ATOM 408 CB SER A 29 7.741 -8.611 -1.637 1.00 0.00 C ATOM 409 OG SER A 29 8.732 -9.016 -2.566 1.00 0.00 O ATOM 0 H SER A 29 9.746 -8.063 -0.106 1.00 0.00 H new ATOM 0 HA SER A 29 7.963 -6.483 -1.829 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.669 -9.345 -0.835 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.769 -8.579 -2.129 1.00 0.00 H new ATOM 0 HG SER A 29 8.592 -9.956 -2.805 1.00 0.00 H new ATOM 415 N HIS A 30 6.951 -5.620 0.374 1.00 0.00 N ATOM 416 CA HIS A 30 6.047 -5.172 1.428 1.00 0.00 C ATOM 417 C HIS A 30 4.592 -5.291 0.986 1.00 0.00 C ATOM 418 O HIS A 30 4.077 -4.427 0.276 1.00 0.00 O ATOM 419 CB HIS A 30 6.358 -3.725 1.814 1.00 0.00 C ATOM 420 CG HIS A 30 7.723 -3.543 2.402 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.951 -2.854 3.575 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.936 -3.964 1.974 1.00 0.00 C ATOM 423 CE1 HIS A 30 9.245 -2.859 3.842 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.865 -3.526 2.886 1.00 0.00 N ATOM 0 H HIS A 30 7.455 -4.869 -0.097 1.00 0.00 H new ATOM 0 HA HIS A 30 6.197 -5.813 2.297 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.265 -3.094 0.930 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.613 -3.381 2.532 1.00 0.00 H new ATOM 0 HD2 HIS A 30 9.136 -4.538 1.081 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.716 -2.396 4.697 1.00 0.00 H new ATOM 0 HE2 HIS A 30 10.870 -3.689 2.833 1.00 0.00 H new ATOM 433 N TYR A 31 3.936 -6.365 1.410 1.00 0.00 N ATOM 434 CA TYR A 31 2.539 -6.596 1.059 1.00 0.00 C ATOM 435 C TYR A 31 1.620 -5.675 1.854 1.00 0.00 C ATOM 436 O TYR A 31 2.001 -5.158 2.905 1.00 0.00 O ATOM 437 CB TYR A 31 2.162 -8.056 1.314 1.00 0.00 C ATOM 438 CG TYR A 31 2.594 -8.995 0.209 1.00 0.00 C ATOM 439 CD1 TYR A 31 1.982 -8.959 -1.037 1.00 0.00 C ATOM 440 CD2 TYR A 31 3.612 -9.917 0.414 1.00 0.00 C ATOM 441 CE1 TYR A 31 2.373 -9.815 -2.049 1.00 0.00 C ATOM 442 CE2 TYR A 31 4.010 -10.776 -0.593 1.00 0.00 C ATOM 443 CZ TYR A 31 3.387 -10.721 -1.822 1.00 0.00 C ATOM 444 OH TYR A 31 3.780 -11.575 -2.826 1.00 0.00 O ATOM 0 H TYR A 31 4.349 -7.090 1.997 1.00 0.00 H new ATOM 0 HA TYR A 31 2.415 -6.376 -0.001 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.613 -8.380 2.252 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.081 -8.127 1.438 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.187 -8.250 -1.218 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.101 -9.964 1.376 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.887 -9.774 -3.013 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.805 -11.486 -0.418 1.00 0.00 H new ATOM 0 HH TYR A 31 4.506 -12.148 -2.502 1.00 0.00 H new ATOM 454 N CYS A 32 0.408 -5.473 1.347 1.00 0.00 N ATOM 455 CA CYS A 32 -0.563 -4.615 2.011 1.00 0.00 C ATOM 456 C CYS A 32 -1.554 -5.442 2.822 1.00 0.00 C ATOM 457 O CYS A 32 -1.793 -6.612 2.523 1.00 0.00 O ATOM 458 CB CYS A 32 -1.313 -3.768 0.982 1.00 0.00 C ATOM 459 SG CYS A 32 -0.454 -2.230 0.517 1.00 0.00 S ATOM 0 H CYS A 32 0.076 -5.892 0.478 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.023 -3.956 2.691 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.477 -4.366 0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.296 -3.516 1.381 1.00 0.00 H new ATOM 464 N THR A 33 -2.129 -4.826 3.848 1.00 0.00 N ATOM 465 CA THR A 33 -3.097 -5.503 4.701 1.00 0.00 C ATOM 466 C THR A 33 -4.510 -4.976 4.456 1.00 0.00 C ATOM 467 O THR A 33 -5.421 -5.230 5.244 1.00 0.00 O ATOM 468 CB THR A 33 -2.722 -5.318 6.172 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.768 -5.764 7.017 1.00 0.00 O ATOM 470 CG2 THR A 33 -2.421 -3.879 6.532 1.00 0.00 C ATOM 0 H THR A 33 -1.941 -3.858 4.109 1.00 0.00 H new ATOM 0 HA THR A 33 -3.080 -6.565 4.454 1.00 0.00 H new ATOM 0 HB THR A 33 -1.819 -5.911 6.319 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.611 -5.773 6.517 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.162 -3.815 7.589 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.585 -3.521 5.931 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.299 -3.264 6.336 1.00 0.00 H new ATOM 478 N GLY A 34 -4.687 -4.239 3.360 1.00 0.00 N ATOM 479 CA GLY A 34 -5.993 -3.689 3.037 1.00 0.00 C ATOM 480 C GLY A 34 -6.633 -2.969 4.211 1.00 0.00 C ATOM 481 O GLY A 34 -7.858 -2.881 4.299 1.00 0.00 O ATOM 0 H GLY A 34 -3.950 -4.014 2.692 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.894 -2.996 2.201 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.650 -4.494 2.708 1.00 0.00 H new ATOM 485 N ARG A 35 -5.803 -2.457 5.114 1.00 0.00 N ATOM 486 CA ARG A 35 -6.296 -1.744 6.288 1.00 0.00 C ATOM 487 C ARG A 35 -6.092 -0.240 6.139 1.00 0.00 C ATOM 488 O ARG A 35 -6.875 0.557 6.656 1.00 0.00 O ATOM 489 CB ARG A 35 -5.587 -2.244 7.548 1.00 0.00 C ATOM 490 CG ARG A 35 -6.368 -1.990 8.826 1.00 0.00 C ATOM 491 CD ARG A 35 -6.170 -3.112 9.833 1.00 0.00 C ATOM 492 NE ARG A 35 -7.396 -3.409 10.570 1.00 0.00 N ATOM 493 CZ ARG A 35 -7.964 -2.571 11.433 1.00 0.00 C ATOM 494 NH1 ARG A 35 -7.420 -1.383 11.671 1.00 0.00 N ATOM 495 NH2 ARG A 35 -9.079 -2.920 12.061 1.00 0.00 N ATOM 0 H ARG A 35 -4.787 -2.522 5.056 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.365 -1.939 6.378 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.403 -3.314 7.451 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.614 -1.759 7.624 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.050 -1.045 9.266 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.428 -1.892 8.592 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.833 -4.009 9.314 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.383 -2.835 10.535 1.00 0.00 H new ATOM 0 HE ARG A 35 -7.843 -4.312 10.414 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.563 -1.109 11.191 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.860 -0.744 12.334 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -9.501 -3.831 11.882 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.514 -2.277 12.723 1.00 0.00 H new ATOM 509 N SER A 36 -5.036 0.142 5.428 1.00 0.00 N ATOM 510 CA SER A 36 -4.730 1.551 5.210 1.00 0.00 C ATOM 511 C SER A 36 -4.010 1.751 3.880 1.00 0.00 C ATOM 512 O SER A 36 -3.633 0.785 3.217 1.00 0.00 O ATOM 513 CB SER A 36 -3.869 2.091 6.354 1.00 0.00 C ATOM 514 OG SER A 36 -4.171 3.449 6.624 1.00 0.00 O ATOM 0 H SER A 36 -4.378 -0.505 4.993 1.00 0.00 H new ATOM 0 HA SER A 36 -5.671 2.101 5.181 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.034 1.494 7.251 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.814 1.994 6.096 1.00 0.00 H new ATOM 0 HG SER A 36 -3.609 3.769 7.360 1.00 0.00 H new ATOM 520 N CYS A 37 -3.821 3.009 3.496 1.00 0.00 N ATOM 521 CA CYS A 37 -3.144 3.331 2.245 1.00 0.00 C ATOM 522 C CYS A 37 -1.657 3.600 2.475 1.00 0.00 C ATOM 523 O CYS A 37 -0.958 4.068 1.577 1.00 0.00 O ATOM 524 CB CYS A 37 -3.798 4.545 1.583 1.00 0.00 C ATOM 525 SG CYS A 37 -5.158 4.125 0.445 1.00 0.00 S ATOM 0 H CYS A 37 -4.127 3.821 4.032 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.237 2.470 1.583 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.179 5.208 2.360 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.037 5.101 1.035 1.00 0.00 H new ATOM 530 N GLU A 38 -1.179 3.300 3.681 1.00 0.00 N ATOM 531 CA GLU A 38 0.224 3.509 4.020 1.00 0.00 C ATOM 532 C GLU A 38 0.906 2.184 4.346 1.00 0.00 C ATOM 533 O GLU A 38 0.561 1.521 5.325 1.00 0.00 O ATOM 534 CB GLU A 38 0.346 4.464 5.209 1.00 0.00 C ATOM 535 CG GLU A 38 1.628 5.280 5.204 1.00 0.00 C ATOM 536 CD GLU A 38 2.663 4.746 6.175 1.00 0.00 C ATOM 537 OE1 GLU A 38 2.567 3.559 6.550 1.00 0.00 O ATOM 538 OE2 GLU A 38 3.569 5.514 6.558 1.00 0.00 O ATOM 0 H GLU A 38 -1.743 2.912 4.437 1.00 0.00 H new ATOM 0 HA GLU A 38 0.720 3.951 3.156 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.507 5.143 5.208 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.295 3.889 6.133 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.047 5.285 4.198 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.397 6.315 5.458 1.00 0.00 H new ATOM 545 N CYS A 39 1.873 1.802 3.518 1.00 0.00 N ATOM 546 CA CYS A 39 2.603 0.555 3.717 1.00 0.00 C ATOM 547 C CYS A 39 3.293 0.537 5.080 1.00 0.00 C ATOM 548 O CYS A 39 3.724 1.576 5.580 1.00 0.00 O ATOM 549 CB CYS A 39 3.636 0.362 2.605 1.00 0.00 C ATOM 550 SG CYS A 39 3.649 -1.310 1.883 1.00 0.00 S ATOM 0 H CYS A 39 2.169 2.338 2.703 1.00 0.00 H new ATOM 0 HA CYS A 39 1.886 -0.266 3.684 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.442 1.086 1.814 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.627 0.582 3.002 1.00 0.00 H new ATOM 555 N PRO A 40 3.408 -0.650 5.701 1.00 0.00 N ATOM 556 CA PRO A 40 4.050 -0.796 7.012 1.00 0.00 C ATOM 557 C PRO A 40 5.451 -0.194 7.040 1.00 0.00 C ATOM 558 O PRO A 40 5.945 0.301 6.027 1.00 0.00 O ATOM 559 CB PRO A 40 4.117 -2.312 7.212 1.00 0.00 C ATOM 560 CG PRO A 40 3.020 -2.856 6.364 1.00 0.00 C ATOM 561 CD PRO A 40 2.922 -1.940 5.177 1.00 0.00 C ATOM 0 HA PRO A 40 3.499 -0.275 7.794 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.086 -2.709 6.908 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.977 -2.579 8.259 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.238 -3.877 6.052 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.079 -2.885 6.914 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.533 -2.292 4.346 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.898 -1.865 4.811 1.00 0.00 H new ATOM 569 N SER A 41 6.086 -0.241 8.206 1.00 0.00 N ATOM 570 CA SER A 41 7.431 0.299 8.366 1.00 0.00 C ATOM 571 C SER A 41 8.458 -0.823 8.481 1.00 0.00 C ATOM 572 O SER A 41 9.477 -0.678 9.157 1.00 0.00 O ATOM 573 CB SER A 41 7.499 1.197 9.602 1.00 0.00 C ATOM 574 OG SER A 41 6.799 2.411 9.390 1.00 0.00 O ATOM 0 H SER A 41 5.691 -0.647 9.054 1.00 0.00 H new ATOM 0 HA SER A 41 7.665 0.892 7.482 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.075 0.674 10.459 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.540 1.411 9.843 1.00 0.00 H new ATOM 0 HG SER A 41 6.856 2.966 10.195 1.00 0.00 H new ATOM 580 N TYR A 42 8.183 -1.941 7.817 1.00 0.00 N ATOM 581 CA TYR A 42 9.083 -3.088 7.845 1.00 0.00 C ATOM 582 C TYR A 42 8.795 -4.035 6.683 1.00 0.00 C ATOM 583 O TYR A 42 7.694 -4.038 6.132 1.00 0.00 O ATOM 584 CB TYR A 42 8.948 -3.836 9.173 1.00 0.00 C ATOM 585 CG TYR A 42 7.515 -4.063 9.598 1.00 0.00 C ATOM 586 CD1 TYR A 42 6.669 -4.875 8.852 1.00 0.00 C ATOM 587 CD2 TYR A 42 7.007 -3.466 10.744 1.00 0.00 C ATOM 588 CE1 TYR A 42 5.359 -5.085 9.237 1.00 0.00 C ATOM 589 CE2 TYR A 42 5.698 -3.671 11.136 1.00 0.00 C ATOM 590 CZ TYR A 42 4.878 -4.481 10.379 1.00 0.00 C ATOM 591 OH TYR A 42 3.574 -4.688 10.766 1.00 0.00 O ATOM 0 H TYR A 42 7.344 -2.077 7.253 1.00 0.00 H new ATOM 0 HA TYR A 42 10.104 -2.720 7.745 1.00 0.00 H new ATOM 0 HB2 TYR A 42 9.450 -4.800 9.090 1.00 0.00 H new ATOM 0 HB3 TYR A 42 9.464 -3.274 9.951 1.00 0.00 H new ATOM 0 HD1 TYR A 42 7.042 -5.350 7.956 1.00 0.00 H new ATOM 0 HD2 TYR A 42 7.646 -2.831 11.339 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.715 -5.719 8.646 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.319 -3.199 12.031 1.00 0.00 H new ATOM 0 HH TYR A 42 3.395 -4.192 11.592 1.00 0.00 H new ATOM 601 N PRO A 43 9.786 -4.854 6.293 1.00 0.00 N ATOM 602 CA PRO A 43 9.634 -5.809 5.189 1.00 0.00 C ATOM 603 C PRO A 43 8.687 -6.952 5.540 1.00 0.00 C ATOM 604 O PRO A 43 8.353 -7.159 6.706 1.00 0.00 O ATOM 605 CB PRO A 43 11.054 -6.336 4.975 1.00 0.00 C ATOM 606 CG PRO A 43 11.727 -6.157 6.291 1.00 0.00 C ATOM 607 CD PRO A 43 11.131 -4.916 6.895 1.00 0.00 C ATOM 0 HA PRO A 43 9.202 -5.343 4.303 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.046 -7.383 4.674 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.568 -5.782 4.189 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.563 -7.022 6.934 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.805 -6.052 6.167 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.082 -4.982 7.982 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.719 -4.030 6.656 1.00 0.00 H new ATOM 615 N GLY A 44 8.259 -7.692 4.522 1.00 0.00 N ATOM 616 CA GLY A 44 7.355 -8.805 4.743 1.00 0.00 C ATOM 617 C GLY A 44 7.985 -9.908 5.571 1.00 0.00 C ATOM 618 O GLY A 44 9.022 -10.455 5.140 1.00 0.00 O ATOM 619 OXT GLY A 44 7.442 -10.224 6.650 1.00 0.00 O ATOM 0 H GLY A 44 8.522 -7.540 3.548 1.00 0.00 H new ATOM 0 HA2 GLY A 44 6.457 -8.445 5.245 1.00 0.00 H new ATOM 0 HA3 GLY A 44 7.041 -9.211 3.781 1.00 0.00 H new TER 623 GLY A 44