USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 338 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 LYS N :NH3+ -124:sc= -0.0585 (180deg=-1.22) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 160:sc= 0.379! USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -52:sc= 0.918 USER MOD Single : A 23 TYR OH : rot -177:sc= -2.5! USER MOD Single : A 25 ASN : amide:sc= -3.42! C(o=-3.4!,f=-10!) USER MOD Single : A 28 MET CE :methyl -123:sc= -1.59 (180deg=-5.44!) USER MOD Single : A 33 SER OG : rot 180:sc= -1.43 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -1.47 USER MOD Single : A 44 HIS : no HD1:sc= -12.7! C(o=-13!,f=-10!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.522 11.657 -8.889 1.00 0.00 N ATOM 2 CA LYS A 1 -6.901 11.088 -7.664 1.00 0.00 C ATOM 3 C LYS A 1 -7.952 10.457 -6.756 1.00 0.00 C ATOM 4 O LYS A 1 -8.265 10.985 -5.690 1.00 0.00 O ATOM 5 CB LYS A 1 -6.169 12.208 -6.923 1.00 0.00 C ATOM 6 CG LYS A 1 -4.836 12.582 -7.550 1.00 0.00 C ATOM 7 CD LYS A 1 -3.873 13.147 -6.518 1.00 0.00 C ATOM 8 CE LYS A 1 -3.029 12.051 -5.889 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.849 12.262 -4.428 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.075 11.240 -9.730 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.539 11.441 -8.895 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.387 12.688 -8.900 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.199 10.304 -7.950 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.808 13.091 -6.894 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.002 11.901 -5.891 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.394 11.703 -8.019 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.997 13.317 -8.339 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.223 13.884 -6.990 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.434 13.668 -5.742 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.502 11.084 -6.061 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.054 12.020 -6.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.268 11.494 -4.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.375 13.173 -4.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.778 12.267 -3.961 1.00 0.00 H new ATOM 25 N PRO A 2 -8.511 9.313 -7.175 1.00 0.00 N ATOM 26 CA PRO A 2 -9.535 8.601 -6.402 1.00 0.00 C ATOM 27 C PRO A 2 -8.957 7.916 -5.166 1.00 0.00 C ATOM 28 O PRO A 2 -7.781 8.085 -4.842 1.00 0.00 O ATOM 29 CB PRO A 2 -10.061 7.561 -7.391 1.00 0.00 C ATOM 30 CG PRO A 2 -8.919 7.311 -8.314 1.00 0.00 C ATOM 31 CD PRO A 2 -8.192 8.623 -8.439 1.00 0.00 C ATOM 0 HA PRO A 2 -10.302 9.275 -6.021 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.366 6.647 -6.881 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -10.933 7.932 -7.930 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.261 6.536 -7.920 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.271 6.966 -9.286 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.118 8.478 -8.557 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.534 9.191 -9.304 1.00 0.00 H new ATOM 39 N ASP A 3 -9.792 7.141 -4.481 1.00 0.00 N ATOM 40 CA ASP A 3 -9.367 6.426 -3.283 1.00 0.00 C ATOM 41 C ASP A 3 -9.904 4.998 -3.291 1.00 0.00 C ATOM 42 O ASP A 3 -10.879 4.698 -3.980 1.00 0.00 O ATOM 43 CB ASP A 3 -9.842 7.160 -2.029 1.00 0.00 C ATOM 44 CG ASP A 3 -8.691 7.736 -1.229 1.00 0.00 C ATOM 45 OD1 ASP A 3 -7.536 7.325 -1.471 1.00 0.00 O ATOM 46 OD2 ASP A 3 -8.943 8.596 -0.359 1.00 0.00 O ATOM 0 H ASP A 3 -10.768 6.992 -4.736 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.278 6.387 -3.276 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -10.520 7.964 -2.316 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -10.410 6.473 -1.402 1.00 0.00 H new ATOM 51 N ALA A 4 -9.258 4.119 -2.532 1.00 0.00 N ATOM 52 CA ALA A 4 -9.673 2.723 -2.470 1.00 0.00 C ATOM 53 C ALA A 4 -9.528 2.157 -1.061 1.00 0.00 C ATOM 54 O ALA A 4 -8.670 2.586 -0.291 1.00 0.00 O ATOM 55 CB ALA A 4 -8.859 1.897 -3.453 1.00 0.00 C ATOM 0 H ALA A 4 -8.449 4.347 -1.954 1.00 0.00 H new ATOM 0 HA ALA A 4 -10.728 2.673 -2.740 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.174 0.855 -3.401 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.017 2.274 -4.463 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.801 1.969 -3.200 1.00 0.00 H new ATOM 61 N PRO A 5 -10.371 1.171 -0.713 1.00 0.00 N ATOM 62 CA PRO A 5 -10.342 0.526 0.602 1.00 0.00 C ATOM 63 C PRO A 5 -9.146 -0.405 0.757 1.00 0.00 C ATOM 64 O PRO A 5 -8.188 -0.333 -0.013 1.00 0.00 O ATOM 65 CB PRO A 5 -11.647 -0.272 0.631 1.00 0.00 C ATOM 66 CG PRO A 5 -11.939 -0.567 -0.799 1.00 0.00 C ATOM 67 CD PRO A 5 -11.415 0.605 -1.586 1.00 0.00 C ATOM 0 HA PRO A 5 -10.250 1.249 1.413 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.538 -1.189 1.211 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -12.452 0.302 1.090 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.456 -1.493 -1.112 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.009 -0.696 -0.959 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.007 0.292 -2.547 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -12.201 1.331 -1.794 1.00 0.00 H new ATOM 75 N CYS A 6 -9.204 -1.280 1.756 1.00 0.00 N ATOM 76 CA CYS A 6 -8.119 -2.223 2.002 1.00 0.00 C ATOM 77 C CYS A 6 -8.600 -3.662 1.881 1.00 0.00 C ATOM 78 O CYS A 6 -8.353 -4.487 2.761 1.00 0.00 O ATOM 79 CB CYS A 6 -7.505 -1.996 3.385 1.00 0.00 C ATOM 80 SG CYS A 6 -8.483 -0.907 4.470 1.00 0.00 S ATOM 0 H CYS A 6 -9.987 -1.356 2.405 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.356 -2.049 1.243 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.379 -2.961 3.876 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.510 -1.568 3.262 1.00 0.00 H new ATOM 85 N ILE A 7 -9.283 -3.960 0.784 1.00 0.00 N ATOM 86 CA ILE A 7 -9.790 -5.298 0.550 1.00 0.00 C ATOM 87 C ILE A 7 -9.787 -5.636 -0.936 1.00 0.00 C ATOM 88 O ILE A 7 -10.819 -5.562 -1.605 1.00 0.00 O ATOM 89 CB ILE A 7 -11.214 -5.453 1.100 1.00 0.00 C ATOM 90 CG1 ILE A 7 -11.191 -5.500 2.627 1.00 0.00 C ATOM 91 CG2 ILE A 7 -11.868 -6.708 0.536 1.00 0.00 C ATOM 92 CD1 ILE A 7 -10.649 -6.798 3.181 1.00 0.00 C ATOM 0 H ILE A 7 -9.497 -3.291 0.044 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.128 -5.988 1.073 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.803 -4.590 0.790 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -10.585 -4.674 2.999 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -12.203 -5.348 3.003 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.877 -6.803 0.936 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.913 -6.638 -0.551 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -11.282 -7.582 0.819 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -10.662 -6.762 4.270 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -11.268 -7.627 2.838 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -9.626 -6.942 2.834 1.00 0.00 H new ATOM 104 N CYS A 8 -8.625 -6.016 -1.440 1.00 0.00 N ATOM 105 CA CYS A 8 -8.474 -6.381 -2.840 1.00 0.00 C ATOM 106 C CYS A 8 -8.377 -7.891 -2.975 1.00 0.00 C ATOM 107 O CYS A 8 -8.905 -8.487 -3.913 1.00 0.00 O ATOM 108 CB CYS A 8 -7.223 -5.729 -3.414 1.00 0.00 C ATOM 109 SG CYS A 8 -7.554 -4.331 -4.526 1.00 0.00 S ATOM 0 H CYS A 8 -7.765 -6.080 -0.896 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.345 -6.030 -3.394 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.597 -5.384 -2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.651 -6.482 -3.956 1.00 0.00 H new ATOM 114 N THR A 9 -7.688 -8.492 -2.018 1.00 0.00 N ATOM 115 CA THR A 9 -7.490 -9.930 -1.985 1.00 0.00 C ATOM 116 C THR A 9 -6.839 -10.336 -0.680 1.00 0.00 C ATOM 117 O THR A 9 -6.800 -9.566 0.281 1.00 0.00 O ATOM 118 CB THR A 9 -6.607 -10.371 -3.150 1.00 0.00 C ATOM 119 OG1 THR A 9 -6.363 -11.766 -3.096 1.00 0.00 O ATOM 120 CG2 THR A 9 -5.266 -9.671 -3.186 1.00 0.00 C ATOM 0 H THR A 9 -7.250 -7.995 -1.242 1.00 0.00 H new ATOM 0 HA THR A 9 -8.463 -10.414 -2.070 1.00 0.00 H new ATOM 0 HB THR A 9 -7.162 -10.102 -4.049 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.086 -12.084 -3.980 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.690 -10.032 -4.038 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.419 -8.596 -3.280 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.721 -9.880 -2.265 1.00 0.00 H new ATOM 128 N MET A 10 -6.296 -11.537 -0.670 1.00 0.00 N ATOM 129 CA MET A 10 -5.601 -12.047 0.496 1.00 0.00 C ATOM 130 C MET A 10 -4.224 -12.545 0.088 1.00 0.00 C ATOM 131 O MET A 10 -3.567 -13.277 0.827 1.00 0.00 O ATOM 132 CB MET A 10 -6.403 -13.168 1.162 1.00 0.00 C ATOM 133 CG MET A 10 -7.107 -12.738 2.441 1.00 0.00 C ATOM 134 SD MET A 10 -5.959 -12.396 3.789 1.00 0.00 S ATOM 135 CE MET A 10 -7.091 -11.862 5.070 1.00 0.00 C ATOM 0 H MET A 10 -6.323 -12.181 -1.460 1.00 0.00 H new ATOM 0 HA MET A 10 -5.490 -11.241 1.221 1.00 0.00 H new ATOM 0 HB2 MET A 10 -7.146 -13.540 0.456 1.00 0.00 H new ATOM 0 HB3 MET A 10 -5.733 -13.998 1.387 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.701 -11.847 2.241 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.800 -13.521 2.750 1.00 0.00 H new ATOM 0 HE1 MET A 10 -6.530 -11.614 5.971 1.00 0.00 H new ATOM 0 HE2 MET A 10 -7.637 -10.983 4.729 1.00 0.00 H new ATOM 0 HE3 MET A 10 -7.795 -12.664 5.290 1.00 0.00 H new ATOM 145 N GLN A 11 -3.788 -12.124 -1.098 1.00 0.00 N ATOM 146 CA GLN A 11 -2.480 -12.506 -1.613 1.00 0.00 C ATOM 147 C GLN A 11 -1.387 -11.793 -0.831 1.00 0.00 C ATOM 148 O GLN A 11 -0.597 -11.040 -1.401 1.00 0.00 O ATOM 149 CB GLN A 11 -2.365 -12.162 -3.099 1.00 0.00 C ATOM 150 CG GLN A 11 -3.204 -13.053 -3.999 1.00 0.00 C ATOM 151 CD GLN A 11 -2.367 -13.791 -5.024 1.00 0.00 C ATOM 152 OE1 GLN A 11 -1.858 -13.193 -5.973 1.00 0.00 O ATOM 153 NE2 GLN A 11 -2.217 -15.096 -4.838 1.00 0.00 N ATOM 0 H GLN A 11 -4.324 -11.518 -1.719 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.362 -13.583 -1.496 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.666 -11.125 -3.247 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.320 -12.237 -3.400 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.745 -13.775 -3.388 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.950 -12.447 -4.512 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.657 -15.551 -4.038 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.662 -15.644 -5.495 1.00 0.00 H new ATOM 162 N TYR A 12 -1.370 -12.028 0.479 1.00 0.00 N ATOM 163 CA TYR A 12 -0.397 -11.406 1.375 1.00 0.00 C ATOM 164 C TYR A 12 0.888 -11.029 0.647 1.00 0.00 C ATOM 165 O TYR A 12 1.851 -11.795 0.622 1.00 0.00 O ATOM 166 CB TYR A 12 -0.078 -12.335 2.546 1.00 0.00 C ATOM 167 CG TYR A 12 0.205 -11.597 3.836 1.00 0.00 C ATOM 168 CD1 TYR A 12 0.551 -10.250 3.824 1.00 0.00 C ATOM 169 CD2 TYR A 12 0.128 -12.244 5.063 1.00 0.00 C ATOM 170 CE1 TYR A 12 0.809 -9.570 4.998 1.00 0.00 C ATOM 171 CE2 TYR A 12 0.384 -11.569 6.241 1.00 0.00 C ATOM 172 CZ TYR A 12 0.727 -10.233 6.203 1.00 0.00 C ATOM 173 OH TYR A 12 0.983 -9.559 7.375 1.00 0.00 O ATOM 0 H TYR A 12 -2.027 -12.652 0.948 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.848 -10.489 1.754 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.916 -13.014 2.701 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.786 -12.948 2.289 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.619 -9.727 2.881 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -0.136 -13.291 5.097 1.00 0.00 H new ATOM 0 HE1 TYR A 12 1.074 -8.523 4.972 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.316 -12.085 7.187 1.00 0.00 H new ATOM 0 HH TYR A 12 0.881 -10.171 8.133 1.00 0.00 H new ATOM 183 N ASP A 13 0.892 -9.834 0.069 1.00 0.00 N ATOM 184 CA ASP A 13 2.054 -9.334 -0.649 1.00 0.00 C ATOM 185 C ASP A 13 2.516 -8.022 -0.032 1.00 0.00 C ATOM 186 O ASP A 13 2.349 -6.953 -0.620 1.00 0.00 O ATOM 187 CB ASP A 13 1.724 -9.135 -2.128 1.00 0.00 C ATOM 188 CG ASP A 13 2.635 -9.936 -3.036 1.00 0.00 C ATOM 189 OD1 ASP A 13 3.748 -10.292 -2.597 1.00 0.00 O ATOM 190 OD2 ASP A 13 2.234 -10.207 -4.189 1.00 0.00 O ATOM 0 H ASP A 13 0.099 -9.192 0.085 1.00 0.00 H new ATOM 0 HA ASP A 13 2.857 -10.067 -0.572 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.689 -9.425 -2.309 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.807 -8.077 -2.377 1.00 0.00 H new ATOM 195 N PRO A 14 3.095 -8.092 1.172 1.00 0.00 N ATOM 196 CA PRO A 14 3.576 -6.912 1.891 1.00 0.00 C ATOM 197 C PRO A 14 4.567 -6.092 1.072 1.00 0.00 C ATOM 198 O PRO A 14 5.763 -6.380 1.049 1.00 0.00 O ATOM 199 CB PRO A 14 4.250 -7.488 3.142 1.00 0.00 C ATOM 200 CG PRO A 14 4.445 -8.938 2.852 1.00 0.00 C ATOM 201 CD PRO A 14 3.322 -9.325 1.935 1.00 0.00 C ATOM 0 HA PRO A 14 2.763 -6.223 2.118 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.202 -6.995 3.338 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.628 -7.344 4.026 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.412 -9.116 2.383 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.422 -9.527 3.769 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.596 -10.158 1.288 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.433 -9.629 2.488 1.00 0.00 H new ATOM 209 N VAL A 15 4.053 -5.063 0.409 1.00 0.00 N ATOM 210 CA VAL A 15 4.861 -4.184 -0.407 1.00 0.00 C ATOM 211 C VAL A 15 5.244 -2.946 0.369 1.00 0.00 C ATOM 212 O VAL A 15 4.395 -2.247 0.920 1.00 0.00 O ATOM 213 CB VAL A 15 4.102 -3.771 -1.679 1.00 0.00 C ATOM 214 CG1 VAL A 15 3.491 -4.986 -2.360 1.00 0.00 C ATOM 215 CG2 VAL A 15 3.032 -2.743 -1.346 1.00 0.00 C ATOM 0 H VAL A 15 3.063 -4.820 0.426 1.00 0.00 H new ATOM 0 HA VAL A 15 5.763 -4.726 -0.690 1.00 0.00 H new ATOM 0 HB VAL A 15 4.811 -3.318 -2.372 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.959 -4.671 -3.258 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.281 -5.686 -2.633 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.795 -5.474 -1.678 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.503 -2.460 -2.256 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.326 -3.170 -0.634 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.499 -1.860 -0.909 1.00 0.00 H new ATOM 225 N CYS A 16 6.532 -2.683 0.397 1.00 0.00 N ATOM 226 CA CYS A 16 7.055 -1.533 1.089 1.00 0.00 C ATOM 227 C CYS A 16 6.846 -0.279 0.256 1.00 0.00 C ATOM 228 O CYS A 16 7.340 -0.179 -0.867 1.00 0.00 O ATOM 229 CB CYS A 16 8.525 -1.752 1.389 1.00 0.00 C ATOM 230 SG CYS A 16 8.946 -1.638 3.158 1.00 0.00 S ATOM 0 H CYS A 16 7.240 -3.259 -0.058 1.00 0.00 H new ATOM 0 HA CYS A 16 6.523 -1.399 2.031 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.818 -2.734 1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.111 -1.016 0.839 1.00 0.00 H new ATOM 235 N GLY A 17 6.089 0.668 0.801 1.00 0.00 N ATOM 236 CA GLY A 17 5.811 1.884 0.080 1.00 0.00 C ATOM 237 C GLY A 17 6.582 3.067 0.603 1.00 0.00 C ATOM 238 O GLY A 17 6.800 3.203 1.823 1.00 0.00 O ATOM 0 H GLY A 17 5.667 0.610 1.728 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.050 1.738 -0.973 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.744 2.098 0.138 1.00 0.00 H new ATOM 242 N SER A 18 6.991 3.916 -0.342 1.00 0.00 N ATOM 243 CA SER A 18 7.748 5.112 -0.040 1.00 0.00 C ATOM 244 C SER A 18 7.056 5.907 1.041 1.00 0.00 C ATOM 245 O SER A 18 6.150 6.701 0.775 1.00 0.00 O ATOM 246 CB SER A 18 7.947 5.968 -1.291 1.00 0.00 C ATOM 247 OG SER A 18 8.625 7.175 -0.982 1.00 0.00 O ATOM 0 H SER A 18 6.802 3.785 -1.336 1.00 0.00 H new ATOM 0 HA SER A 18 8.732 4.811 0.319 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.516 5.407 -2.032 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.979 6.195 -1.738 1.00 0.00 H new ATOM 0 HG SER A 18 8.741 7.703 -1.799 1.00 0.00 H new ATOM 253 N ASP A 19 7.503 5.653 2.255 1.00 0.00 N ATOM 254 CA ASP A 19 6.982 6.291 3.452 1.00 0.00 C ATOM 255 C ASP A 19 7.585 5.607 4.668 1.00 0.00 C ATOM 256 O ASP A 19 7.736 6.208 5.732 1.00 0.00 O ATOM 257 CB ASP A 19 5.456 6.199 3.496 1.00 0.00 C ATOM 258 CG ASP A 19 4.854 7.074 4.579 1.00 0.00 C ATOM 259 OD1 ASP A 19 5.301 6.970 5.741 1.00 0.00 O ATOM 260 OD2 ASP A 19 3.939 7.863 4.264 1.00 0.00 O ATOM 0 H ASP A 19 8.252 4.986 2.443 1.00 0.00 H new ATOM 0 HA ASP A 19 7.252 7.347 3.446 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.049 6.492 2.528 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.162 5.163 3.665 1.00 0.00 H new ATOM 265 N GLY A 20 7.929 4.333 4.487 1.00 0.00 N ATOM 266 CA GLY A 20 8.516 3.555 5.547 1.00 0.00 C ATOM 267 C GLY A 20 7.546 2.534 6.081 1.00 0.00 C ATOM 268 O GLY A 20 7.577 2.206 7.268 1.00 0.00 O ATOM 0 H GLY A 20 7.806 3.828 3.610 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.410 3.052 5.179 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.832 4.216 6.354 1.00 0.00 H new ATOM 272 N ILE A 21 6.658 2.039 5.219 1.00 0.00 N ATOM 273 CA ILE A 21 5.673 1.068 5.674 1.00 0.00 C ATOM 274 C ILE A 21 5.484 -0.091 4.700 1.00 0.00 C ATOM 275 O ILE A 21 5.447 0.099 3.484 1.00 0.00 O ATOM 276 CB ILE A 21 4.316 1.748 5.916 1.00 0.00 C ATOM 277 CG1 ILE A 21 4.460 2.859 6.961 1.00 0.00 C ATOM 278 CG2 ILE A 21 3.279 0.726 6.357 1.00 0.00 C ATOM 279 CD1 ILE A 21 4.684 2.347 8.368 1.00 0.00 C ATOM 0 H ILE A 21 6.602 2.287 4.231 1.00 0.00 H new ATOM 0 HA ILE A 21 6.061 0.657 6.606 1.00 0.00 H new ATOM 0 HB ILE A 21 3.977 2.194 4.981 1.00 0.00 H new ATOM 0 HG12 ILE A 21 5.294 3.503 6.681 1.00 0.00 H new ATOM 0 HG13 ILE A 21 3.562 3.477 6.947 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.324 1.225 6.524 1.00 0.00 H new ATOM 0 HG22 ILE A 21 3.162 -0.031 5.582 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.607 0.251 7.282 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.777 3.191 9.052 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.839 1.727 8.668 1.00 0.00 H new ATOM 0 HD13 ILE A 21 5.598 1.754 8.398 1.00 0.00 H new ATOM 291 N THR A 22 5.343 -1.293 5.259 1.00 0.00 N ATOM 292 CA THR A 22 5.131 -2.497 4.463 1.00 0.00 C ATOM 293 C THR A 22 3.647 -2.841 4.429 1.00 0.00 C ATOM 294 O THR A 22 3.092 -3.355 5.401 1.00 0.00 O ATOM 295 CB THR A 22 5.929 -3.669 5.034 1.00 0.00 C ATOM 296 OG1 THR A 22 7.223 -3.249 5.427 1.00 0.00 O ATOM 297 CG2 THR A 22 6.093 -4.815 4.058 1.00 0.00 C ATOM 0 H THR A 22 5.372 -1.457 6.265 1.00 0.00 H new ATOM 0 HA THR A 22 5.478 -2.308 3.447 1.00 0.00 H new ATOM 0 HB THR A 22 5.352 -4.023 5.889 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.655 -2.781 4.682 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.669 -5.613 4.527 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.111 -5.194 3.774 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.617 -4.464 3.169 1.00 0.00 H new ATOM 305 N TYR A 23 3.007 -2.526 3.314 1.00 0.00 N ATOM 306 CA TYR A 23 1.583 -2.763 3.143 1.00 0.00 C ATOM 307 C TYR A 23 1.297 -4.179 2.673 1.00 0.00 C ATOM 308 O TYR A 23 1.798 -4.612 1.641 1.00 0.00 O ATOM 309 CB TYR A 23 1.051 -1.739 2.160 1.00 0.00 C ATOM 310 CG TYR A 23 1.508 -0.350 2.532 1.00 0.00 C ATOM 311 CD1 TYR A 23 0.876 0.366 3.540 1.00 0.00 C ATOM 312 CD2 TYR A 23 2.603 0.228 1.901 1.00 0.00 C ATOM 313 CE1 TYR A 23 1.321 1.625 3.902 1.00 0.00 C ATOM 314 CE2 TYR A 23 3.050 1.484 2.255 1.00 0.00 C ATOM 315 CZ TYR A 23 2.407 2.178 3.257 1.00 0.00 C ATOM 316 OH TYR A 23 2.851 3.430 3.616 1.00 0.00 O ATOM 0 H TYR A 23 3.459 -2.100 2.505 1.00 0.00 H new ATOM 0 HA TYR A 23 1.079 -2.656 4.104 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.393 -1.982 1.154 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.038 -1.776 2.144 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.026 -0.065 4.048 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.113 -0.316 1.120 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.820 2.172 4.687 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.899 1.921 1.750 1.00 0.00 H new ATOM 0 HH TYR A 23 3.594 3.693 3.034 1.00 0.00 H new ATOM 326 N GLY A 24 0.469 -4.886 3.437 1.00 0.00 N ATOM 327 CA GLY A 24 0.114 -6.250 3.100 1.00 0.00 C ATOM 328 C GLY A 24 -0.132 -6.424 1.625 1.00 0.00 C ATOM 329 O GLY A 24 0.030 -7.515 1.084 1.00 0.00 O ATOM 0 H GLY A 24 0.035 -4.533 4.290 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.914 -6.920 3.415 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.780 -6.538 3.653 1.00 0.00 H new ATOM 333 N ASN A 25 -0.518 -5.340 0.976 1.00 0.00 N ATOM 334 CA ASN A 25 -0.784 -5.367 -0.456 1.00 0.00 C ATOM 335 C ASN A 25 -0.849 -3.961 -1.037 1.00 0.00 C ATOM 336 O ASN A 25 -1.313 -3.030 -0.385 1.00 0.00 O ATOM 337 CB ASN A 25 -2.100 -6.101 -0.749 1.00 0.00 C ATOM 338 CG ASN A 25 -2.024 -7.590 -0.471 1.00 0.00 C ATOM 339 OD1 ASN A 25 -1.049 -8.250 -0.830 1.00 0.00 O ATOM 340 ND2 ASN A 25 -3.063 -8.133 0.160 1.00 0.00 N ATOM 0 H ASN A 25 -0.655 -4.430 1.415 1.00 0.00 H new ATOM 0 HA ASN A 25 0.041 -5.900 -0.928 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.895 -5.665 -0.145 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.371 -5.946 -1.793 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.071 -9.133 0.363 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.851 -7.549 0.440 1.00 0.00 H new ATOM 347 N ALA A 26 -0.393 -3.819 -2.280 1.00 0.00 N ATOM 348 CA ALA A 26 -0.422 -2.531 -2.957 1.00 0.00 C ATOM 349 C ALA A 26 -1.809 -1.919 -2.828 1.00 0.00 C ATOM 350 O ALA A 26 -1.973 -0.698 -2.825 1.00 0.00 O ATOM 351 CB ALA A 26 -0.040 -2.692 -4.419 1.00 0.00 C ATOM 0 H ALA A 26 -0.001 -4.580 -2.835 1.00 0.00 H new ATOM 0 HA ALA A 26 0.303 -1.864 -2.490 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.067 -1.720 -4.911 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.966 -3.107 -4.489 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.745 -3.365 -4.907 1.00 0.00 H new ATOM 357 N CYS A 27 -2.804 -2.790 -2.691 1.00 0.00 N ATOM 358 CA CYS A 27 -4.183 -2.369 -2.525 1.00 0.00 C ATOM 359 C CYS A 27 -4.384 -1.925 -1.091 1.00 0.00 C ATOM 360 O CYS A 27 -4.859 -0.822 -0.831 1.00 0.00 O ATOM 361 CB CYS A 27 -5.136 -3.501 -2.895 1.00 0.00 C ATOM 362 SG CYS A 27 -5.764 -3.384 -4.604 1.00 0.00 S ATOM 0 H CYS A 27 -2.674 -3.802 -2.692 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.401 -1.534 -3.191 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.624 -4.455 -2.768 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.979 -3.498 -2.204 1.00 0.00 H new ATOM 367 N MET A 28 -3.944 -2.754 -0.149 1.00 0.00 N ATOM 368 CA MET A 28 -4.013 -2.374 1.248 1.00 0.00 C ATOM 369 C MET A 28 -3.453 -0.971 1.325 1.00 0.00 C ATOM 370 O MET A 28 -3.960 -0.095 2.024 1.00 0.00 O ATOM 371 CB MET A 28 -3.177 -3.322 2.092 1.00 0.00 C ATOM 372 CG MET A 28 -3.744 -4.728 2.158 1.00 0.00 C ATOM 373 SD MET A 28 -4.174 -5.225 3.838 1.00 0.00 S ATOM 374 CE MET A 28 -3.277 -6.769 3.984 1.00 0.00 C ATOM 0 H MET A 28 -3.544 -3.675 -0.327 1.00 0.00 H new ATOM 0 HA MET A 28 -5.035 -2.418 1.625 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.167 -3.364 1.685 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.097 -2.922 3.103 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.631 -4.788 1.527 1.00 0.00 H new ATOM 0 HG3 MET A 28 -3.015 -5.429 1.751 1.00 0.00 H new ATOM 0 HE1 MET A 28 -3.971 -7.571 4.234 1.00 0.00 H new ATOM 0 HE2 MET A 28 -2.787 -6.996 3.037 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.526 -6.681 4.769 1.00 0.00 H new ATOM 384 N LEU A 29 -2.424 -0.780 0.509 1.00 0.00 N ATOM 385 CA LEU A 29 -1.773 0.497 0.350 1.00 0.00 C ATOM 386 C LEU A 29 -2.798 1.530 -0.027 1.00 0.00 C ATOM 387 O LEU A 29 -2.918 2.571 0.608 1.00 0.00 O ATOM 388 CB LEU A 29 -0.743 0.398 -0.761 1.00 0.00 C ATOM 389 CG LEU A 29 0.673 0.765 -0.349 1.00 0.00 C ATOM 390 CD1 LEU A 29 1.485 1.170 -1.562 1.00 0.00 C ATOM 391 CD2 LEU A 29 0.640 1.899 0.658 1.00 0.00 C ATOM 0 H LEU A 29 -2.020 -1.521 -0.064 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.286 0.779 1.284 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.742 -0.621 -1.147 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.049 1.049 -1.580 1.00 0.00 H new ATOM 0 HG LEU A 29 1.143 -0.105 0.110 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.497 1.430 -1.252 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.524 0.340 -2.268 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.019 2.032 -2.040 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.658 2.157 0.949 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.159 2.769 0.211 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.079 1.587 1.539 1.00 0.00 H new ATOM 403 N LEU A 30 -3.549 1.219 -1.067 1.00 0.00 N ATOM 404 CA LEU A 30 -4.588 2.109 -1.519 1.00 0.00 C ATOM 405 C LEU A 30 -5.409 2.537 -0.315 1.00 0.00 C ATOM 406 O LEU A 30 -5.875 3.674 -0.237 1.00 0.00 O ATOM 407 CB LEU A 30 -5.464 1.428 -2.571 1.00 0.00 C ATOM 408 CG LEU A 30 -4.970 1.573 -4.009 1.00 0.00 C ATOM 409 CD1 LEU A 30 -5.889 0.832 -4.968 1.00 0.00 C ATOM 410 CD2 LEU A 30 -4.865 3.041 -4.393 1.00 0.00 C ATOM 0 H LEU A 30 -3.456 0.360 -1.609 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.147 2.988 -1.990 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.536 0.367 -2.332 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.472 1.838 -2.505 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.976 1.130 -4.077 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.520 0.947 -5.987 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.910 -0.226 -4.707 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.896 1.243 -4.898 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.512 3.124 -5.421 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.845 3.510 -4.307 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.163 3.542 -3.726 1.00 0.00 H new ATOM 422 N CYS A 31 -5.544 1.626 0.652 1.00 0.00 N ATOM 423 CA CYS A 31 -6.272 1.940 1.874 1.00 0.00 C ATOM 424 C CYS A 31 -5.408 2.836 2.749 1.00 0.00 C ATOM 425 O CYS A 31 -5.907 3.716 3.450 1.00 0.00 O ATOM 426 CB CYS A 31 -6.654 0.671 2.633 1.00 0.00 C ATOM 427 SG CYS A 31 -7.822 0.954 4.004 1.00 0.00 S ATOM 0 H CYS A 31 -5.164 0.680 0.611 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.195 2.457 1.611 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.095 -0.040 1.934 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.749 0.210 3.029 1.00 0.00 H new ATOM 432 N ALA A 32 -4.098 2.619 2.669 1.00 0.00 N ATOM 433 CA ALA A 32 -3.140 3.417 3.414 1.00 0.00 C ATOM 434 C ALA A 32 -3.180 4.850 2.917 1.00 0.00 C ATOM 435 O ALA A 32 -3.446 5.775 3.677 1.00 0.00 O ATOM 436 CB ALA A 32 -1.739 2.840 3.272 1.00 0.00 C ATOM 0 H ALA A 32 -3.678 1.891 2.091 1.00 0.00 H new ATOM 0 HA ALA A 32 -3.406 3.399 4.471 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -1.035 3.451 3.837 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.725 1.820 3.657 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.453 2.835 2.220 1.00 0.00 H new ATOM 442 N SER A 33 -2.936 5.023 1.623 1.00 0.00 N ATOM 443 CA SER A 33 -2.967 6.344 1.013 1.00 0.00 C ATOM 444 C SER A 33 -4.318 7.009 1.267 1.00 0.00 C ATOM 445 O SER A 33 -4.442 8.233 1.216 1.00 0.00 O ATOM 446 CB SER A 33 -2.717 6.236 -0.493 1.00 0.00 C ATOM 447 OG SER A 33 -1.475 6.818 -0.849 1.00 0.00 O ATOM 0 H SER A 33 -2.715 4.265 0.978 1.00 0.00 H new ATOM 0 HA SER A 33 -2.181 6.953 1.460 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.730 5.188 -0.792 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.523 6.732 -1.035 1.00 0.00 H new ATOM 0 HG SER A 33 -1.339 6.734 -1.816 1.00 0.00 H new ATOM 453 N ALA A 34 -5.330 6.185 1.527 1.00 0.00 N ATOM 454 CA ALA A 34 -6.681 6.681 1.775 1.00 0.00 C ATOM 455 C ALA A 34 -6.902 7.061 3.240 1.00 0.00 C ATOM 456 O ALA A 34 -7.854 7.772 3.559 1.00 0.00 O ATOM 457 CB ALA A 34 -7.701 5.634 1.350 1.00 0.00 C ATOM 0 H ALA A 34 -5.240 5.170 1.571 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.810 7.587 1.183 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -8.707 6.009 1.537 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.584 5.423 0.287 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.543 4.719 1.921 1.00 0.00 H new ATOM 463 N ARG A 35 -6.038 6.580 4.131 1.00 0.00 N ATOM 464 CA ARG A 35 -6.183 6.878 5.557 1.00 0.00 C ATOM 465 C ARG A 35 -4.858 7.303 6.189 1.00 0.00 C ATOM 466 O ARG A 35 -4.705 7.261 7.410 1.00 0.00 O ATOM 467 CB ARG A 35 -6.735 5.655 6.294 1.00 0.00 C ATOM 468 CG ARG A 35 -5.658 4.668 6.720 1.00 0.00 C ATOM 469 CD ARG A 35 -6.252 3.324 7.110 1.00 0.00 C ATOM 470 NE ARG A 35 -6.964 3.388 8.383 1.00 0.00 N ATOM 471 CZ ARG A 35 -7.969 2.582 8.709 1.00 0.00 C ATOM 472 NH1 ARG A 35 -8.376 1.648 7.858 1.00 0.00 N ATOM 473 NH2 ARG A 35 -8.567 2.707 9.885 1.00 0.00 N ATOM 0 H ARG A 35 -5.240 5.990 3.897 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.880 7.711 5.648 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.281 5.988 7.176 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.451 5.144 5.650 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.948 4.530 5.905 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.101 5.078 7.562 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.935 2.990 6.329 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.456 2.582 7.177 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.673 4.092 9.061 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.917 1.548 6.952 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.148 1.030 8.110 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.256 3.423 10.542 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.338 2.087 10.133 1.00 0.00 H new ATOM 487 N SER A 36 -3.903 7.699 5.360 1.00 0.00 N ATOM 488 CA SER A 36 -2.598 8.114 5.849 1.00 0.00 C ATOM 489 C SER A 36 -2.478 9.639 5.890 1.00 0.00 C ATOM 490 O SER A 36 -2.927 10.275 6.844 1.00 0.00 O ATOM 491 CB SER A 36 -1.504 7.499 4.975 1.00 0.00 C ATOM 492 OG SER A 36 -0.215 7.769 5.499 1.00 0.00 O ATOM 0 H SER A 36 -4.008 7.741 4.346 1.00 0.00 H new ATOM 0 HA SER A 36 -2.478 7.755 6.871 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.653 6.421 4.907 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.578 7.896 3.963 1.00 0.00 H new ATOM 0 HG SER A 36 0.465 7.363 4.921 1.00 0.00 H new ATOM 498 N ASP A 37 -1.872 10.223 4.861 1.00 0.00 N ATOM 499 CA ASP A 37 -1.700 11.668 4.798 1.00 0.00 C ATOM 500 C ASP A 37 -0.966 12.067 3.522 1.00 0.00 C ATOM 501 O ASP A 37 -1.214 13.134 2.957 1.00 0.00 O ATOM 502 CB ASP A 37 -0.929 12.162 6.023 1.00 0.00 C ATOM 503 CG ASP A 37 -0.733 13.665 6.017 1.00 0.00 C ATOM 504 OD1 ASP A 37 -1.327 14.339 5.150 1.00 0.00 O ATOM 505 OD2 ASP A 37 0.017 14.169 6.879 1.00 0.00 O ATOM 0 H ASP A 37 -1.493 9.717 4.061 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.687 12.131 4.789 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -1.465 11.872 6.927 1.00 0.00 H new ATOM 0 HB3 ASP A 37 0.044 11.672 6.058 1.00 0.00 H new ATOM 510 N THR A 38 -0.064 11.201 3.072 1.00 0.00 N ATOM 511 CA THR A 38 0.707 11.456 1.863 1.00 0.00 C ATOM 512 C THR A 38 0.593 10.286 0.891 1.00 0.00 C ATOM 513 O THR A 38 0.433 9.136 1.302 1.00 0.00 O ATOM 514 CB THR A 38 2.175 11.700 2.212 1.00 0.00 C ATOM 515 OG1 THR A 38 2.980 11.651 1.048 1.00 0.00 O ATOM 516 CG2 THR A 38 2.732 10.696 3.199 1.00 0.00 C ATOM 0 H THR A 38 0.151 10.315 3.529 1.00 0.00 H new ATOM 0 HA THR A 38 0.301 12.347 1.383 1.00 0.00 H new ATOM 0 HB THR A 38 2.203 12.688 2.671 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.916 11.811 1.291 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.778 10.927 3.403 1.00 0.00 H new ATOM 0 HG22 THR A 38 2.162 10.744 4.127 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.658 9.693 2.779 1.00 0.00 H new ATOM 524 N PRO A 39 0.674 10.569 -0.416 1.00 0.00 N ATOM 525 CA PRO A 39 0.584 9.540 -1.453 1.00 0.00 C ATOM 526 C PRO A 39 1.810 8.636 -1.475 1.00 0.00 C ATOM 527 O PRO A 39 2.761 8.884 -2.216 1.00 0.00 O ATOM 528 CB PRO A 39 0.492 10.347 -2.749 1.00 0.00 C ATOM 529 CG PRO A 39 1.146 11.647 -2.436 1.00 0.00 C ATOM 530 CD PRO A 39 0.867 11.916 -0.982 1.00 0.00 C ATOM 0 HA PRO A 39 -0.262 8.871 -1.292 1.00 0.00 H new ATOM 0 HB2 PRO A 39 0.998 9.837 -3.569 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -0.545 10.489 -3.053 1.00 0.00 H new ATOM 0 HG2 PRO A 39 2.219 11.599 -2.624 1.00 0.00 H new ATOM 0 HG3 PRO A 39 0.748 12.445 -3.063 1.00 0.00 H new ATOM 0 HD2 PRO A 39 1.696 12.438 -0.504 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.019 12.537 -0.851 1.00 0.00 H new ATOM 538 N ILE A 40 1.781 7.582 -0.666 1.00 0.00 N ATOM 539 CA ILE A 40 2.887 6.644 -0.602 1.00 0.00 C ATOM 540 C ILE A 40 3.286 6.197 -2.001 1.00 0.00 C ATOM 541 O ILE A 40 2.448 6.127 -2.899 1.00 0.00 O ATOM 542 CB ILE A 40 2.508 5.409 0.226 1.00 0.00 C ATOM 543 CG1 ILE A 40 1.210 4.800 -0.323 1.00 0.00 C ATOM 544 CG2 ILE A 40 2.376 5.777 1.699 1.00 0.00 C ATOM 545 CD1 ILE A 40 0.023 4.909 0.612 1.00 0.00 C ATOM 0 H ILE A 40 1.002 7.359 -0.047 1.00 0.00 H new ATOM 0 HA ILE A 40 3.726 7.152 -0.126 1.00 0.00 H new ATOM 0 HB ILE A 40 3.297 4.661 0.146 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.962 5.291 -1.264 1.00 0.00 H new ATOM 0 HG13 ILE A 40 1.384 3.748 -0.549 1.00 0.00 H new ATOM 0 HG21 ILE A 40 2.107 4.890 2.273 1.00 0.00 H new ATOM 0 HG22 ILE A 40 3.326 6.170 2.062 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.601 6.534 1.817 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.851 4.454 0.145 1.00 0.00 H new ATOM 0 HD12 ILE A 40 0.246 4.392 1.545 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.182 5.959 0.819 1.00 0.00 H new ATOM 557 N GLU A 41 4.564 5.896 -2.186 1.00 0.00 N ATOM 558 CA GLU A 41 5.048 5.456 -3.493 1.00 0.00 C ATOM 559 C GLU A 41 5.884 4.189 -3.370 1.00 0.00 C ATOM 560 O GLU A 41 7.048 4.245 -2.974 1.00 0.00 O ATOM 561 CB GLU A 41 5.859 6.565 -4.161 1.00 0.00 C ATOM 562 CG GLU A 41 5.010 7.515 -4.990 1.00 0.00 C ATOM 563 CD GLU A 41 5.831 8.586 -5.678 1.00 0.00 C ATOM 564 OE1 GLU A 41 7.025 8.336 -5.950 1.00 0.00 O ATOM 565 OE2 GLU A 41 5.282 9.675 -5.945 1.00 0.00 O ATOM 0 H GLU A 41 5.279 5.946 -1.460 1.00 0.00 H new ATOM 0 HA GLU A 41 4.182 5.230 -4.115 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.384 7.134 -3.394 1.00 0.00 H new ATOM 0 HB3 GLU A 41 6.618 6.115 -4.801 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.462 6.945 -5.741 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.269 7.989 -4.346 1.00 0.00 H new ATOM 572 N LEU A 42 5.277 3.049 -3.705 1.00 0.00 N ATOM 573 CA LEU A 42 5.955 1.757 -3.622 1.00 0.00 C ATOM 574 C LEU A 42 7.454 1.902 -3.809 1.00 0.00 C ATOM 575 O LEU A 42 7.924 2.763 -4.553 1.00 0.00 O ATOM 576 CB LEU A 42 5.413 0.782 -4.657 1.00 0.00 C ATOM 577 CG LEU A 42 4.609 -0.385 -4.083 1.00 0.00 C ATOM 578 CD1 LEU A 42 5.522 -1.339 -3.331 1.00 0.00 C ATOM 579 CD2 LEU A 42 3.510 0.130 -3.172 1.00 0.00 C ATOM 0 H LEU A 42 4.314 2.996 -4.037 1.00 0.00 H new ATOM 0 HA LEU A 42 5.760 1.364 -2.624 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.781 1.330 -5.356 1.00 0.00 H new ATOM 0 HB3 LEU A 42 6.249 0.381 -5.230 1.00 0.00 H new ATOM 0 HG LEU A 42 4.148 -0.929 -4.907 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.934 -2.164 -2.929 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.279 -1.730 -4.011 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.009 -0.808 -2.513 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.946 -0.712 -2.771 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.952 0.695 -2.351 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.841 0.778 -3.739 1.00 0.00 H new ATOM 591 N VAL A 43 8.199 1.054 -3.122 1.00 0.00 N ATOM 592 CA VAL A 43 9.646 1.078 -3.196 1.00 0.00 C ATOM 593 C VAL A 43 10.211 -0.322 -3.406 1.00 0.00 C ATOM 594 O VAL A 43 11.069 -0.536 -4.261 1.00 0.00 O ATOM 595 CB VAL A 43 10.253 1.679 -1.920 1.00 0.00 C ATOM 596 CG1 VAL A 43 10.405 3.186 -2.052 1.00 0.00 C ATOM 597 CG2 VAL A 43 9.410 1.324 -0.705 1.00 0.00 C ATOM 0 H VAL A 43 7.821 0.337 -2.503 1.00 0.00 H new ATOM 0 HA VAL A 43 9.913 1.701 -4.049 1.00 0.00 H new ATOM 0 HB VAL A 43 11.246 1.251 -1.781 1.00 0.00 H new ATOM 0 HG11 VAL A 43 10.837 3.590 -1.136 1.00 0.00 H new ATOM 0 HG12 VAL A 43 11.060 3.413 -2.893 1.00 0.00 H new ATOM 0 HG13 VAL A 43 9.427 3.637 -2.222 1.00 0.00 H new ATOM 0 HG21 VAL A 43 9.858 1.760 0.188 1.00 0.00 H new ATOM 0 HG22 VAL A 43 8.402 1.717 -0.834 1.00 0.00 H new ATOM 0 HG23 VAL A 43 9.366 0.240 -0.597 1.00 0.00 H new ATOM 607 N HIS A 44 9.715 -1.273 -2.622 1.00 0.00 N ATOM 608 CA HIS A 44 10.159 -2.655 -2.720 1.00 0.00 C ATOM 609 C HIS A 44 9.038 -3.602 -2.317 1.00 0.00 C ATOM 610 O HIS A 44 8.493 -3.499 -1.220 1.00 0.00 O ATOM 611 CB HIS A 44 11.392 -2.898 -1.845 1.00 0.00 C ATOM 612 CG HIS A 44 11.785 -1.717 -1.015 1.00 0.00 C ATOM 613 ND1 HIS A 44 12.657 -0.746 -1.455 1.00 0.00 N ATOM 614 CD2 HIS A 44 11.414 -1.348 0.233 1.00 0.00 C ATOM 615 CE1 HIS A 44 12.804 0.168 -0.515 1.00 0.00 C ATOM 616 NE2 HIS A 44 12.061 -0.171 0.521 1.00 0.00 N ATOM 0 H HIS A 44 9.003 -1.109 -1.910 1.00 0.00 H new ATOM 0 HA HIS A 44 10.431 -2.849 -3.758 1.00 0.00 H new ATOM 0 HB2 HIS A 44 11.198 -3.745 -1.187 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.230 -3.177 -2.484 1.00 0.00 H new ATOM 0 HD2 HIS A 44 10.735 -1.880 0.882 1.00 0.00 H new ATOM 0 HE1 HIS A 44 13.428 1.047 -0.582 1.00 0.00 H new ATOM 0 HE2 HIS A 44 11.980 0.354 1.392 1.00 0.00 H new ATOM 625 N LYS A 45 8.697 -4.516 -3.217 1.00 0.00 N ATOM 626 CA LYS A 45 7.634 -5.485 -2.966 1.00 0.00 C ATOM 627 C LYS A 45 8.056 -6.507 -1.915 1.00 0.00 C ATOM 628 O LYS A 45 8.248 -7.684 -2.220 1.00 0.00 O ATOM 629 CB LYS A 45 7.250 -6.200 -4.265 1.00 0.00 C ATOM 630 CG LYS A 45 7.377 -5.329 -5.504 1.00 0.00 C ATOM 631 CD LYS A 45 6.160 -5.464 -6.406 1.00 0.00 C ATOM 632 CE LYS A 45 6.332 -4.682 -7.698 1.00 0.00 C ATOM 633 NZ LYS A 45 5.161 -4.843 -8.606 1.00 0.00 N ATOM 0 H LYS A 45 9.142 -4.608 -4.130 1.00 0.00 H new ATOM 0 HA LYS A 45 6.769 -4.942 -2.586 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.881 -7.080 -4.385 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.222 -6.553 -4.184 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.498 -4.287 -5.207 1.00 0.00 H new ATOM 0 HG3 LYS A 45 8.274 -5.609 -6.057 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.992 -6.516 -6.636 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.275 -5.108 -5.879 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.470 -3.626 -7.467 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.235 -5.017 -8.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.318 -4.294 -9.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.044 -5.848 -8.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.303 -4.499 -8.130 1.00 0.00 H new ATOM 647 N GLY A 46 8.198 -6.050 -0.675 1.00 0.00 N ATOM 648 CA GLY A 46 8.593 -6.926 0.406 1.00 0.00 C ATOM 649 C GLY A 46 8.723 -6.167 1.707 1.00 0.00 C ATOM 650 O GLY A 46 8.162 -5.081 1.852 1.00 0.00 O ATOM 0 H GLY A 46 8.044 -5.080 -0.401 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.858 -7.723 0.519 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.543 -7.402 0.163 1.00 0.00 H new ATOM 654 N ARG A 47 9.469 -6.721 2.649 1.00 0.00 N ATOM 655 CA ARG A 47 9.665 -6.055 3.929 1.00 0.00 C ATOM 656 C ARG A 47 10.897 -5.172 3.876 1.00 0.00 C ATOM 657 O ARG A 47 11.823 -5.322 4.673 1.00 0.00 O ATOM 658 CB ARG A 47 9.787 -7.064 5.077 1.00 0.00 C ATOM 659 CG ARG A 47 9.155 -8.419 4.793 1.00 0.00 C ATOM 660 CD ARG A 47 9.849 -9.525 5.573 1.00 0.00 C ATOM 661 NE ARG A 47 10.196 -10.663 4.724 1.00 0.00 N ATOM 662 CZ ARG A 47 10.980 -10.577 3.654 1.00 0.00 C ATOM 663 NH1 ARG A 47 11.488 -9.406 3.291 1.00 0.00 N ATOM 664 NH2 ARG A 47 11.256 -11.661 2.943 1.00 0.00 N ATOM 0 H ARG A 47 9.944 -7.619 2.555 1.00 0.00 H new ATOM 0 HA ARG A 47 8.788 -5.437 4.120 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.843 -7.210 5.306 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.324 -6.640 5.968 1.00 0.00 H new ATOM 0 HG2 ARG A 47 8.098 -8.393 5.057 1.00 0.00 H new ATOM 0 HG3 ARG A 47 9.211 -8.633 3.726 1.00 0.00 H new ATOM 0 HD2 ARG A 47 10.753 -9.129 6.035 1.00 0.00 H new ATOM 0 HD3 ARG A 47 9.199 -9.861 6.381 1.00 0.00 H new ATOM 0 HE ARG A 47 9.814 -11.577 4.967 1.00 0.00 H new ATOM 0 HH11 ARG A 47 11.277 -8.568 3.834 1.00 0.00 H new ATOM 0 HH12 ARG A 47 12.089 -9.344 2.469 1.00 0.00 H new ATOM 0 HH21 ARG A 47 10.867 -12.563 3.217 1.00 0.00 H new ATOM 0 HH22 ARG A 47 11.858 -11.593 2.122 1.00 0.00 H new ATOM 678 N CYS A 48 10.897 -4.245 2.931 1.00 0.00 N ATOM 679 CA CYS A 48 12.009 -3.327 2.772 1.00 0.00 C ATOM 680 C CYS A 48 13.340 -4.040 2.993 1.00 0.00 C ATOM 681 O CYS A 48 13.877 -4.604 2.016 1.00 0.00 O ATOM 682 CB CYS A 48 11.861 -2.175 3.757 1.00 0.00 C ATOM 683 SG CYS A 48 10.801 -0.818 3.167 1.00 0.00 S ATOM 684 OXT CYS A 48 13.832 -4.031 4.141 1.00 0.00 O ATOM 0 H CYS A 48 10.138 -4.110 2.263 1.00 0.00 H new ATOM 0 HA CYS A 48 11.999 -2.939 1.754 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.452 -2.561 4.691 1.00 0.00 H new ATOM 0 HB3 CYS A 48 12.850 -1.776 3.983 1.00 0.00 H new TER 689 CYS A 48