USER MOD reduce.3.24.130724 H: found=0, std=0, add=443, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 442 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 ARG N :NH3+ -174:sc= 0.621 (180deg=0.438) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -4.08! C(o=-4.1!,f=-2.5!) USER MOD Single : A 8 HIS : no HE2:sc= -6.2! C(o=-6.2!,f=-5.6!) USER MOD Single : A 10 THR OG1 : rot 133:sc= -0.44! USER MOD Single : A 11 GLN : amide:sc= -2.94! C(o=-2.9!,f=-3.3!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.628 X(o=-0.63,f=-0.22) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.678 USER MOD Single : A 27 ASN : amide:sc= -0.354 K(o=-0.35,f=-3.1!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -1.89! C(o=-1.9!,f=-4.8!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0691 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot -42:sc= 0.133 USER MOD Single : A 61 LYS NZ :NH3+ 142:sc= -0.0141 (180deg=-1.25) USER MOD Single : A 63 ASN : amide:sc= -1.32 K(o=-1.3,f=-2.1!) USER MOD Single : A 64 THR OG1 : rot -79:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.869 14.229 -2.593 1.00 0.00 N ATOM 2 CA ARG A 1 3.668 13.546 -1.537 1.00 0.00 C ATOM 3 C ARG A 1 2.839 13.442 -0.254 1.00 0.00 C ATOM 4 O ARG A 1 2.999 14.224 0.662 1.00 0.00 O ATOM 5 CB ARG A 1 4.941 14.350 -1.259 1.00 0.00 C ATOM 6 CG ARG A 1 6.125 13.700 -1.980 1.00 0.00 C ATOM 7 CD ARG A 1 7.228 14.738 -2.197 1.00 0.00 C ATOM 8 NE ARG A 1 8.291 14.158 -3.066 1.00 0.00 N ATOM 9 CZ ARG A 1 9.527 14.119 -2.649 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.894 13.224 -1.773 1.00 0.00 N ATOM 11 NH2 ARG A 1 10.398 14.975 -3.111 1.00 0.00 N ATOM 0 H1 ARG A 1 3.392 14.209 -3.492 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.959 13.739 -2.711 1.00 0.00 H new ATOM 0 H3 ARG A 1 2.697 15.216 -2.314 1.00 0.00 H new ATOM 0 HA ARG A 1 3.937 12.546 -1.877 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.815 15.378 -1.598 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.132 14.389 -0.187 1.00 0.00 H new ATOM 0 HG2 ARG A 1 6.508 12.866 -1.392 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.801 13.293 -2.938 1.00 0.00 H new ATOM 0 HD2 ARG A 1 6.813 15.634 -2.660 1.00 0.00 H new ATOM 0 HD3 ARG A 1 7.651 15.041 -1.239 1.00 0.00 H new ATOM 0 HE ARG A 1 8.052 13.791 -3.987 1.00 0.00 H new ATOM 0 HH11 ARG A 1 9.214 12.554 -1.413 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.860 13.195 -1.448 1.00 0.00 H new ATOM 0 HH21 ARG A 1 10.112 15.673 -3.797 1.00 0.00 H new ATOM 0 HH22 ARG A 1 11.364 14.945 -2.786 1.00 0.00 H new ATOM 27 N GLU A 2 1.952 12.485 -0.179 1.00 0.00 N ATOM 28 CA GLU A 2 1.122 12.343 1.052 1.00 0.00 C ATOM 29 C GLU A 2 1.078 10.881 1.478 1.00 0.00 C ATOM 30 O GLU A 2 0.080 10.387 1.960 1.00 0.00 O ATOM 31 CB GLU A 2 -0.295 12.852 0.786 1.00 0.00 C ATOM 32 CG GLU A 2 -0.241 14.037 -0.180 1.00 0.00 C ATOM 33 CD GLU A 2 -1.657 14.373 -0.650 1.00 0.00 C ATOM 34 OE1 GLU A 2 -2.579 13.711 -0.205 1.00 0.00 O ATOM 35 OE2 GLU A 2 -1.795 15.289 -1.445 1.00 0.00 O ATOM 0 H GLU A 2 1.767 11.800 -0.912 1.00 0.00 H new ATOM 0 HA GLU A 2 1.566 12.934 1.853 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.906 12.054 0.365 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.766 13.154 1.722 1.00 0.00 H new ATOM 0 HG2 GLU A 2 0.206 14.901 0.312 1.00 0.00 H new ATOM 0 HG3 GLU A 2 0.390 13.795 -1.035 1.00 0.00 H new ATOM 42 N CYS A 3 2.169 10.200 1.320 1.00 0.00 N ATOM 43 CA CYS A 3 2.242 8.770 1.721 1.00 0.00 C ATOM 44 C CYS A 3 3.664 8.491 2.207 1.00 0.00 C ATOM 45 O CYS A 3 3.883 8.051 3.318 1.00 0.00 O ATOM 46 CB CYS A 3 1.908 7.877 0.520 1.00 0.00 C ATOM 47 SG CYS A 3 0.549 8.606 -0.443 1.00 0.00 S ATOM 0 H CYS A 3 3.030 10.577 0.924 1.00 0.00 H new ATOM 0 HA CYS A 3 1.526 8.557 2.515 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.789 7.759 -0.111 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.627 6.882 0.864 1.00 0.00 H new ATOM 52 N TYR A 4 4.627 8.787 1.379 1.00 0.00 N ATOM 53 CA TYR A 4 6.066 8.593 1.751 1.00 0.00 C ATOM 54 C TYR A 4 6.241 7.345 2.617 1.00 0.00 C ATOM 55 O TYR A 4 5.411 6.464 2.620 1.00 0.00 O ATOM 56 CB TYR A 4 6.569 9.829 2.518 1.00 0.00 C ATOM 57 CG TYR A 4 5.392 10.576 3.132 1.00 0.00 C ATOM 58 CD1 TYR A 4 4.878 10.174 4.372 1.00 0.00 C ATOM 59 CD2 TYR A 4 4.825 11.667 2.459 1.00 0.00 C ATOM 60 CE1 TYR A 4 3.796 10.860 4.938 1.00 0.00 C ATOM 61 CE2 TYR A 4 3.744 12.354 3.026 1.00 0.00 C ATOM 62 CZ TYR A 4 3.229 11.951 4.266 1.00 0.00 C ATOM 63 OH TYR A 4 2.164 12.627 4.824 1.00 0.00 O ATOM 0 H TYR A 4 4.479 9.162 0.442 1.00 0.00 H new ATOM 0 HA TYR A 4 6.646 8.463 0.838 1.00 0.00 H new ATOM 0 HB2 TYR A 4 7.264 9.524 3.300 1.00 0.00 H new ATOM 0 HB3 TYR A 4 7.117 10.488 1.844 1.00 0.00 H new ATOM 0 HD1 TYR A 4 5.316 9.335 4.892 1.00 0.00 H new ATOM 0 HD2 TYR A 4 5.221 11.978 1.504 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.399 10.548 5.893 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.307 13.195 2.508 1.00 0.00 H new ATOM 0 HH TYR A 4 1.892 13.357 4.229 1.00 0.00 H new ATOM 73 N LEU A 5 7.335 7.254 3.335 1.00 0.00 N ATOM 74 CA LEU A 5 7.570 6.059 4.181 1.00 0.00 C ATOM 75 C LEU A 5 7.711 4.840 3.281 1.00 0.00 C ATOM 76 O LEU A 5 6.764 4.122 3.045 1.00 0.00 O ATOM 77 CB LEU A 5 6.398 5.875 5.133 1.00 0.00 C ATOM 78 CG LEU A 5 6.562 6.818 6.325 1.00 0.00 C ATOM 79 CD1 LEU A 5 5.278 6.822 7.154 1.00 0.00 C ATOM 80 CD2 LEU A 5 7.730 6.348 7.193 1.00 0.00 C ATOM 0 H LEU A 5 8.071 7.960 3.367 1.00 0.00 H new ATOM 0 HA LEU A 5 8.481 6.186 4.765 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.460 6.082 4.618 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.352 4.841 5.476 1.00 0.00 H new ATOM 0 HG LEU A 5 6.763 7.827 5.964 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.396 7.495 8.004 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.447 7.161 6.536 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.075 5.814 7.515 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.846 7.021 8.042 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.532 5.339 7.554 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.646 6.349 6.602 1.00 0.00 H new ATOM 92 N ASN A 6 8.885 4.604 2.758 1.00 0.00 N ATOM 93 CA ASN A 6 9.055 3.434 1.855 1.00 0.00 C ATOM 94 C ASN A 6 10.167 2.503 2.349 1.00 0.00 C ATOM 95 O ASN A 6 11.132 2.272 1.649 1.00 0.00 O ATOM 96 CB ASN A 6 9.396 3.920 0.443 1.00 0.00 C ATOM 97 CG ASN A 6 9.467 2.722 -0.510 1.00 0.00 C ATOM 98 OD1 ASN A 6 10.469 2.038 -0.570 1.00 0.00 O ATOM 99 ND2 ASN A 6 8.439 2.439 -1.265 1.00 0.00 N ATOM 0 H ASN A 6 9.723 5.164 2.916 1.00 0.00 H new ATOM 0 HA ASN A 6 8.118 2.877 1.846 1.00 0.00 H new ATOM 0 HB2 ASN A 6 8.641 4.627 0.099 1.00 0.00 H new ATOM 0 HB3 ASN A 6 10.349 4.449 0.450 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.479 1.645 -1.904 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.597 3.012 -1.216 1.00 0.00 H new ATOM 106 N PRO A 7 9.977 1.955 3.521 1.00 0.00 N ATOM 107 CA PRO A 7 10.931 0.995 4.098 1.00 0.00 C ATOM 108 C PRO A 7 10.718 -0.357 3.415 1.00 0.00 C ATOM 109 O PRO A 7 11.563 -1.228 3.438 1.00 0.00 O ATOM 110 CB PRO A 7 10.539 0.937 5.576 1.00 0.00 C ATOM 111 CG PRO A 7 9.067 1.410 5.651 1.00 0.00 C ATOM 112 CD PRO A 7 8.807 2.236 4.377 1.00 0.00 C ATOM 0 HA PRO A 7 11.979 1.265 3.970 1.00 0.00 H new ATOM 0 HB2 PRO A 7 10.643 -0.075 5.967 1.00 0.00 H new ATOM 0 HB3 PRO A 7 11.185 1.578 6.176 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.388 0.559 5.707 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.898 2.011 6.544 1.00 0.00 H new ATOM 0 HD2 PRO A 7 7.877 1.939 3.892 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.723 3.299 4.601 1.00 0.00 H new ATOM 120 N HIS A 8 9.577 -0.516 2.795 1.00 0.00 N ATOM 121 CA HIS A 8 9.257 -1.780 2.083 1.00 0.00 C ATOM 122 C HIS A 8 7.877 -1.619 1.438 1.00 0.00 C ATOM 123 O HIS A 8 7.095 -2.540 1.344 1.00 0.00 O ATOM 124 CB HIS A 8 9.262 -2.950 3.081 1.00 0.00 C ATOM 125 CG HIS A 8 8.618 -4.162 2.462 1.00 0.00 C ATOM 126 ND1 HIS A 8 7.292 -4.491 2.698 1.00 0.00 N ATOM 127 CD2 HIS A 8 9.092 -5.115 1.595 1.00 0.00 C ATOM 128 CE1 HIS A 8 7.011 -5.592 1.979 1.00 0.00 C ATOM 129 NE2 HIS A 8 8.075 -6.017 1.290 1.00 0.00 N ATOM 0 H HIS A 8 8.844 0.192 2.754 1.00 0.00 H new ATOM 0 HA HIS A 8 9.999 -1.992 1.314 1.00 0.00 H new ATOM 0 HB2 HIS A 8 10.285 -3.183 3.375 1.00 0.00 H new ATOM 0 HB3 HIS A 8 8.727 -2.667 3.987 1.00 0.00 H new ATOM 0 HD1 HIS A 8 6.646 -3.989 3.307 1.00 0.00 H new ATOM 0 HD2 HIS A 8 10.099 -5.159 1.208 1.00 0.00 H new ATOM 0 HE1 HIS A 8 6.045 -6.074 1.960 1.00 0.00 H new ATOM 137 N ASP A 9 7.577 -0.437 0.984 1.00 0.00 N ATOM 138 CA ASP A 9 6.249 -0.204 0.345 1.00 0.00 C ATOM 139 C ASP A 9 5.957 1.298 0.263 1.00 0.00 C ATOM 140 O ASP A 9 6.811 2.124 0.489 1.00 0.00 O ATOM 141 CB ASP A 9 5.162 -0.877 1.189 1.00 0.00 C ATOM 142 CG ASP A 9 5.477 -0.683 2.674 1.00 0.00 C ATOM 143 OD1 ASP A 9 5.856 0.418 3.040 1.00 0.00 O ATOM 144 OD2 ASP A 9 5.335 -1.639 3.419 1.00 0.00 O ATOM 0 H ASP A 9 8.190 0.377 1.026 1.00 0.00 H new ATOM 0 HA ASP A 9 6.260 -0.622 -0.661 1.00 0.00 H new ATOM 0 HB2 ASP A 9 4.187 -0.450 0.954 1.00 0.00 H new ATOM 0 HB3 ASP A 9 5.109 -1.940 0.953 1.00 0.00 H new ATOM 149 N THR A 10 4.740 1.646 -0.049 1.00 0.00 N ATOM 150 CA THR A 10 4.354 3.085 -0.139 1.00 0.00 C ATOM 151 C THR A 10 4.956 3.746 -1.380 1.00 0.00 C ATOM 152 O THR A 10 5.738 3.162 -2.103 1.00 0.00 O ATOM 153 CB THR A 10 4.834 3.830 1.106 1.00 0.00 C ATOM 154 OG1 THR A 10 5.027 2.899 2.163 1.00 0.00 O ATOM 155 CG2 THR A 10 3.781 4.859 1.512 1.00 0.00 C ATOM 0 H THR A 10 3.986 0.988 -0.248 1.00 0.00 H new ATOM 0 HA THR A 10 3.267 3.135 -0.211 1.00 0.00 H new ATOM 0 HB THR A 10 5.775 4.338 0.895 1.00 0.00 H new ATOM 0 HG1 THR A 10 5.896 3.060 2.586 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.118 5.394 2.400 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.631 5.567 0.697 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.841 4.352 1.729 1.00 0.00 H new ATOM 163 N GLN A 11 4.590 4.978 -1.612 1.00 0.00 N ATOM 164 CA GLN A 11 5.114 5.733 -2.778 1.00 0.00 C ATOM 165 C GLN A 11 4.448 7.116 -2.792 1.00 0.00 C ATOM 166 O GLN A 11 3.270 7.253 -3.053 1.00 0.00 O ATOM 167 CB GLN A 11 4.824 4.971 -4.080 1.00 0.00 C ATOM 168 CG GLN A 11 3.372 5.187 -4.514 1.00 0.00 C ATOM 169 CD GLN A 11 2.913 3.999 -5.363 1.00 0.00 C ATOM 170 OE1 GLN A 11 2.817 2.890 -4.876 1.00 0.00 O ATOM 171 NE2 GLN A 11 2.622 4.187 -6.622 1.00 0.00 N ATOM 0 H GLN A 11 3.936 5.500 -1.028 1.00 0.00 H new ATOM 0 HA GLN A 11 6.195 5.848 -2.699 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.499 5.311 -4.865 1.00 0.00 H new ATOM 0 HB3 GLN A 11 5.012 3.907 -3.936 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.731 5.292 -3.639 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.285 6.111 -5.085 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.703 5.118 -7.031 1.00 0.00 H new ATOM 0 HE22 GLN A 11 2.314 3.403 -7.197 1.00 0.00 H new ATOM 180 N THR A 12 5.197 8.138 -2.472 1.00 0.00 N ATOM 181 CA THR A 12 4.631 9.516 -2.425 1.00 0.00 C ATOM 182 C THR A 12 3.601 9.728 -3.537 1.00 0.00 C ATOM 183 O THR A 12 3.708 9.184 -4.619 1.00 0.00 O ATOM 184 CB THR A 12 5.761 10.533 -2.583 1.00 0.00 C ATOM 185 OG1 THR A 12 6.157 10.593 -3.946 1.00 0.00 O ATOM 186 CG2 THR A 12 6.954 10.119 -1.719 1.00 0.00 C ATOM 0 H THR A 12 6.188 8.075 -2.239 1.00 0.00 H new ATOM 0 HA THR A 12 4.134 9.651 -1.464 1.00 0.00 H new ATOM 0 HB THR A 12 5.411 11.514 -2.263 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.880 11.246 -4.048 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.757 10.847 -1.835 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.649 10.078 -0.673 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.307 9.136 -2.033 1.00 0.00 H new ATOM 194 N CYS A 13 2.607 10.531 -3.270 1.00 0.00 N ATOM 195 CA CYS A 13 1.556 10.814 -4.288 1.00 0.00 C ATOM 196 C CYS A 13 1.601 12.307 -4.637 1.00 0.00 C ATOM 197 O CYS A 13 0.990 13.115 -3.966 1.00 0.00 O ATOM 198 CB CYS A 13 0.183 10.454 -3.704 1.00 0.00 C ATOM 199 SG CYS A 13 -1.136 11.205 -4.693 1.00 0.00 S ATOM 0 H CYS A 13 2.477 11.009 -2.378 1.00 0.00 H new ATOM 0 HA CYS A 13 1.728 10.223 -5.188 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.061 9.371 -3.685 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.116 10.801 -2.673 1.00 0.00 H new ATOM 204 N PRO A 14 2.333 12.628 -5.673 1.00 0.00 N ATOM 205 CA PRO A 14 2.492 14.019 -6.133 1.00 0.00 C ATOM 206 C PRO A 14 1.245 14.493 -6.885 1.00 0.00 C ATOM 207 O PRO A 14 0.488 15.308 -6.396 1.00 0.00 O ATOM 208 CB PRO A 14 3.704 13.952 -7.067 1.00 0.00 C ATOM 209 CG PRO A 14 3.819 12.480 -7.528 1.00 0.00 C ATOM 210 CD PRO A 14 3.067 11.633 -6.484 1.00 0.00 C ATOM 0 HA PRO A 14 2.628 14.724 -5.313 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.574 14.617 -7.921 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.610 14.269 -6.551 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.385 12.349 -8.519 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.863 12.175 -7.595 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.387 10.926 -6.959 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.756 11.050 -5.872 1.00 0.00 H new ATOM 218 N SER A 15 1.027 13.995 -8.071 1.00 0.00 N ATOM 219 CA SER A 15 -0.168 14.425 -8.849 1.00 0.00 C ATOM 220 C SER A 15 -1.253 13.350 -8.758 1.00 0.00 C ATOM 221 O SER A 15 -0.982 12.170 -8.857 1.00 0.00 O ATOM 222 CB SER A 15 0.224 14.633 -10.313 1.00 0.00 C ATOM 223 OG SER A 15 0.457 13.368 -10.920 1.00 0.00 O ATOM 0 H SER A 15 1.624 13.310 -8.534 1.00 0.00 H new ATOM 0 HA SER A 15 -0.550 15.360 -8.439 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.568 15.163 -10.842 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.119 15.251 -10.378 1.00 0.00 H new ATOM 0 HG SER A 15 0.707 13.497 -11.859 1.00 0.00 H new ATOM 229 N GLY A 16 -2.482 13.749 -8.569 1.00 0.00 N ATOM 230 CA GLY A 16 -3.584 12.750 -8.473 1.00 0.00 C ATOM 231 C GLY A 16 -4.486 13.092 -7.285 1.00 0.00 C ATOM 232 O GLY A 16 -4.892 14.224 -7.106 1.00 0.00 O ATOM 0 H GLY A 16 -2.770 14.723 -8.477 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.166 12.746 -9.395 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.171 11.749 -8.352 1.00 0.00 H new ATOM 236 N GLN A 17 -4.804 12.122 -6.471 1.00 0.00 N ATOM 237 CA GLN A 17 -5.682 12.389 -5.296 1.00 0.00 C ATOM 238 C GLN A 17 -4.820 12.750 -4.082 1.00 0.00 C ATOM 239 O GLN A 17 -3.690 13.174 -4.216 1.00 0.00 O ATOM 240 CB GLN A 17 -6.508 11.138 -4.988 1.00 0.00 C ATOM 241 CG GLN A 17 -7.332 10.755 -6.219 1.00 0.00 C ATOM 242 CD GLN A 17 -8.307 11.886 -6.554 1.00 0.00 C ATOM 243 OE1 GLN A 17 -8.458 12.253 -7.702 1.00 0.00 O ATOM 244 NE2 GLN A 17 -8.979 12.458 -5.593 1.00 0.00 N ATOM 0 H GLN A 17 -4.493 11.155 -6.569 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.350 13.220 -5.521 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.851 10.315 -4.707 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -7.167 11.324 -4.140 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -6.673 10.566 -7.066 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -7.880 9.832 -6.030 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.852 12.150 -4.629 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -9.631 13.213 -5.806 1.00 0.00 H new ATOM 253 N GLU A 18 -5.345 12.588 -2.896 1.00 0.00 N ATOM 254 CA GLU A 18 -4.553 12.925 -1.679 1.00 0.00 C ATOM 255 C GLU A 18 -4.533 11.725 -0.726 1.00 0.00 C ATOM 256 O GLU A 18 -3.956 11.777 0.342 1.00 0.00 O ATOM 257 CB GLU A 18 -5.193 14.121 -0.970 1.00 0.00 C ATOM 258 CG GLU A 18 -5.360 15.276 -1.959 1.00 0.00 C ATOM 259 CD GLU A 18 -4.843 16.569 -1.325 1.00 0.00 C ATOM 260 OE1 GLU A 18 -4.675 16.588 -0.116 1.00 0.00 O ATOM 261 OE2 GLU A 18 -4.625 17.519 -2.058 1.00 0.00 O ATOM 0 H GLU A 18 -6.286 12.237 -2.719 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.533 13.173 -1.972 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.162 13.837 -0.560 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.571 14.434 -0.131 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.812 15.064 -2.877 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.410 15.386 -2.232 1.00 0.00 H new ATOM 268 N ILE A 19 -5.163 10.646 -1.104 1.00 0.00 N ATOM 269 CA ILE A 19 -5.191 9.443 -0.227 1.00 0.00 C ATOM 270 C ILE A 19 -4.196 8.412 -0.740 1.00 0.00 C ATOM 271 O ILE A 19 -3.777 8.442 -1.879 1.00 0.00 O ATOM 272 CB ILE A 19 -6.591 8.836 -0.261 1.00 0.00 C ATOM 273 CG1 ILE A 19 -7.631 9.976 -0.161 1.00 0.00 C ATOM 274 CG2 ILE A 19 -6.743 7.832 0.892 1.00 0.00 C ATOM 275 CD1 ILE A 19 -8.521 9.824 1.083 1.00 0.00 C ATOM 0 H ILE A 19 -5.662 10.547 -1.988 1.00 0.00 H new ATOM 0 HA ILE A 19 -4.928 9.730 0.791 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.754 8.299 -1.195 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.116 10.936 -0.126 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.253 9.981 -1.056 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.743 7.399 0.868 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.002 7.040 0.785 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.593 8.344 1.842 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -9.239 10.643 1.119 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -9.055 8.875 1.034 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.901 9.846 1.979 1.00 0.00 H new ATOM 287 N CYS A 20 -3.828 7.494 0.098 1.00 0.00 N ATOM 288 CA CYS A 20 -2.868 6.438 -0.328 1.00 0.00 C ATOM 289 C CYS A 20 -3.467 5.064 -0.039 1.00 0.00 C ATOM 290 O CYS A 20 -3.928 4.790 1.051 1.00 0.00 O ATOM 291 CB CYS A 20 -1.541 6.573 0.433 1.00 0.00 C ATOM 292 SG CYS A 20 -1.122 8.319 0.666 1.00 0.00 S ATOM 0 H CYS A 20 -4.149 7.425 1.064 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.678 6.551 -1.395 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.618 6.079 1.401 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.745 6.072 -0.119 1.00 0.00 H new ATOM 297 N TYR A 21 -3.441 4.180 -0.993 1.00 0.00 N ATOM 298 CA TYR A 21 -3.982 2.822 -0.738 1.00 0.00 C ATOM 299 C TYR A 21 -2.788 1.902 -0.521 1.00 0.00 C ATOM 300 O TYR A 21 -1.728 2.123 -1.069 1.00 0.00 O ATOM 301 CB TYR A 21 -4.826 2.341 -1.928 1.00 0.00 C ATOM 302 CG TYR A 21 -3.928 1.822 -3.025 1.00 0.00 C ATOM 303 CD1 TYR A 21 -3.319 0.567 -2.895 1.00 0.00 C ATOM 304 CD2 TYR A 21 -3.697 2.598 -4.165 1.00 0.00 C ATOM 305 CE1 TYR A 21 -2.478 0.091 -3.906 1.00 0.00 C ATOM 306 CE2 TYR A 21 -2.856 2.120 -5.176 1.00 0.00 C ATOM 307 CZ TYR A 21 -2.247 0.866 -5.043 1.00 0.00 C ATOM 308 OH TYR A 21 -1.418 0.394 -6.041 1.00 0.00 O ATOM 0 H TYR A 21 -3.072 4.338 -1.931 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.633 2.824 0.136 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.510 1.556 -1.605 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.437 3.161 -2.305 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.499 -0.032 -2.015 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.167 3.565 -4.265 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.008 -0.876 -3.807 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.677 2.717 -6.058 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.365 1.055 -6.762 1.00 0.00 H new ATOM 318 N VAL A 22 -2.931 0.885 0.270 1.00 0.00 N ATOM 319 CA VAL A 22 -1.769 -0.009 0.504 1.00 0.00 C ATOM 320 C VAL A 22 -2.065 -1.414 -0.023 1.00 0.00 C ATOM 321 O VAL A 22 -2.874 -2.138 0.522 1.00 0.00 O ATOM 322 CB VAL A 22 -1.454 -0.067 2.004 1.00 0.00 C ATOM 323 CG1 VAL A 22 -1.436 1.350 2.585 1.00 0.00 C ATOM 324 CG2 VAL A 22 -2.521 -0.890 2.722 1.00 0.00 C ATOM 0 H VAL A 22 -3.789 0.634 0.760 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.905 0.388 -0.029 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.478 -0.531 2.144 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.212 1.303 3.651 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.673 1.941 2.079 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.411 1.815 2.439 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.294 -0.929 3.787 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.497 -0.427 2.575 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.534 -1.902 2.316 1.00 0.00 H new ATOM 334 N LYS A 23 -1.403 -1.811 -1.076 1.00 0.00 N ATOM 335 CA LYS A 23 -1.630 -3.174 -1.629 1.00 0.00 C ATOM 336 C LYS A 23 -0.405 -4.029 -1.324 1.00 0.00 C ATOM 337 O LYS A 23 0.718 -3.605 -1.507 1.00 0.00 O ATOM 338 CB LYS A 23 -1.839 -3.091 -3.142 1.00 0.00 C ATOM 339 CG LYS A 23 -2.010 -4.500 -3.711 1.00 0.00 C ATOM 340 CD LYS A 23 -1.730 -4.481 -5.214 1.00 0.00 C ATOM 341 CE LYS A 23 -2.851 -3.728 -5.931 1.00 0.00 C ATOM 342 NZ LYS A 23 -2.513 -3.590 -7.376 1.00 0.00 N ATOM 0 H LYS A 23 -0.715 -1.249 -1.576 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.517 -3.617 -1.177 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.719 -2.488 -3.366 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.987 -2.599 -3.611 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.329 -5.190 -3.212 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.022 -4.859 -3.523 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.771 -4.001 -5.410 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.660 -5.500 -5.595 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.794 -4.263 -5.817 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.987 -2.744 -5.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.276 -3.078 -7.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.623 -3.062 -7.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.405 -4.534 -7.799 1.00 0.00 H new ATOM 356 N SER A 24 -0.602 -5.221 -0.840 1.00 0.00 N ATOM 357 CA SER A 24 0.569 -6.075 -0.514 1.00 0.00 C ATOM 358 C SER A 24 0.330 -7.511 -0.981 1.00 0.00 C ATOM 359 O SER A 24 -0.592 -8.173 -0.543 1.00 0.00 O ATOM 360 CB SER A 24 0.792 -6.070 0.999 1.00 0.00 C ATOM 361 OG SER A 24 1.677 -5.010 1.340 1.00 0.00 O ATOM 0 H SER A 24 -1.515 -5.638 -0.657 1.00 0.00 H new ATOM 0 HA SER A 24 1.447 -5.678 -1.024 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.159 -5.947 1.518 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.209 -7.025 1.320 1.00 0.00 H new ATOM 0 HG SER A 24 1.821 -5.003 2.309 1.00 0.00 H new ATOM 367 N TRP A 25 1.159 -8.001 -1.863 1.00 0.00 N ATOM 368 CA TRP A 25 0.983 -9.404 -2.347 1.00 0.00 C ATOM 369 C TRP A 25 2.351 -10.050 -2.586 1.00 0.00 C ATOM 370 O TRP A 25 3.173 -9.536 -3.319 1.00 0.00 O ATOM 371 CB TRP A 25 0.215 -9.389 -3.660 1.00 0.00 C ATOM 372 CG TRP A 25 1.007 -8.624 -4.650 1.00 0.00 C ATOM 373 CD1 TRP A 25 1.727 -9.137 -5.669 1.00 0.00 C ATOM 374 CD2 TRP A 25 1.178 -7.203 -4.699 1.00 0.00 C ATOM 375 NE1 TRP A 25 2.314 -8.092 -6.365 1.00 0.00 N ATOM 376 CE2 TRP A 25 2.002 -6.872 -5.795 1.00 0.00 C ATOM 377 CE3 TRP A 25 0.685 -6.181 -3.894 1.00 0.00 C ATOM 378 CZ2 TRP A 25 2.325 -5.543 -6.080 1.00 0.00 C ATOM 379 CZ3 TRP A 25 1.000 -4.859 -4.163 1.00 0.00 C ATOM 380 CH2 TRP A 25 1.820 -4.528 -5.256 1.00 0.00 C ATOM 0 H TRP A 25 1.947 -7.495 -2.268 1.00 0.00 H new ATOM 0 HA TRP A 25 0.436 -9.973 -1.596 1.00 0.00 H new ATOM 0 HB2 TRP A 25 0.046 -10.406 -4.013 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -0.765 -8.932 -3.522 1.00 0.00 H new ATOM 0 HD1 TRP A 25 1.829 -10.186 -5.903 1.00 0.00 H new ATOM 0 HE1 TRP A 25 2.901 -8.208 -7.191 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.052 -6.420 -3.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 2.955 -5.301 -6.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.612 -4.076 -3.528 1.00 0.00 H new ATOM 0 HH2 TRP A 25 2.060 -3.495 -5.460 1.00 0.00 H new ATOM 391 N CYS A 26 2.592 -11.182 -1.983 1.00 0.00 N ATOM 392 CA CYS A 26 3.895 -11.878 -2.181 1.00 0.00 C ATOM 393 C CYS A 26 3.683 -13.014 -3.193 1.00 0.00 C ATOM 394 O CYS A 26 2.568 -13.329 -3.557 1.00 0.00 O ATOM 395 CB CYS A 26 4.385 -12.406 -0.807 1.00 0.00 C ATOM 396 SG CYS A 26 5.111 -14.071 -0.925 1.00 0.00 S ATOM 0 H CYS A 26 1.940 -11.657 -1.359 1.00 0.00 H new ATOM 0 HA CYS A 26 4.658 -11.207 -2.575 1.00 0.00 H new ATOM 0 HB2 CYS A 26 5.125 -11.718 -0.399 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.548 -12.426 -0.109 1.00 0.00 H new ATOM 401 N ASN A 27 4.739 -13.631 -3.647 1.00 0.00 N ATOM 402 CA ASN A 27 4.585 -14.742 -4.626 1.00 0.00 C ATOM 403 C ASN A 27 4.719 -16.076 -3.888 1.00 0.00 C ATOM 404 O ASN A 27 4.680 -16.127 -2.675 1.00 0.00 O ATOM 405 CB ASN A 27 5.676 -14.637 -5.695 1.00 0.00 C ATOM 406 CG ASN A 27 5.064 -14.880 -7.075 1.00 0.00 C ATOM 407 OD1 ASN A 27 3.916 -15.264 -7.184 1.00 0.00 O ATOM 408 ND2 ASN A 27 5.785 -14.672 -8.142 1.00 0.00 N ATOM 0 H ASN A 27 5.700 -13.414 -3.383 1.00 0.00 H new ATOM 0 HA ASN A 27 3.607 -14.681 -5.104 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.140 -13.652 -5.660 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.462 -15.367 -5.500 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.385 -14.832 -9.067 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.749 -14.350 -8.052 1.00 0.00 H new ATOM 415 N ALA A 28 4.862 -17.156 -4.601 1.00 0.00 N ATOM 416 CA ALA A 28 4.979 -18.476 -3.920 1.00 0.00 C ATOM 417 C ALA A 28 6.411 -18.707 -3.457 1.00 0.00 C ATOM 418 O ALA A 28 6.729 -19.724 -2.876 1.00 0.00 O ATOM 419 CB ALA A 28 4.568 -19.587 -4.889 1.00 0.00 C ATOM 0 H ALA A 28 4.903 -17.184 -5.620 1.00 0.00 H new ATOM 0 HA ALA A 28 4.322 -18.485 -3.050 1.00 0.00 H new ATOM 0 HB1 ALA A 28 4.653 -20.553 -4.392 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.536 -19.431 -5.205 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.221 -19.569 -5.761 1.00 0.00 H new ATOM 425 N TRP A 29 7.281 -17.785 -3.727 1.00 0.00 N ATOM 426 CA TRP A 29 8.696 -17.967 -3.323 1.00 0.00 C ATOM 427 C TRP A 29 9.304 -16.636 -2.869 1.00 0.00 C ATOM 428 O TRP A 29 10.504 -16.450 -2.921 1.00 0.00 O ATOM 429 CB TRP A 29 9.480 -18.496 -4.514 1.00 0.00 C ATOM 430 CG TRP A 29 9.009 -19.867 -4.869 1.00 0.00 C ATOM 431 CD1 TRP A 29 7.782 -20.204 -5.342 1.00 0.00 C ATOM 432 CD2 TRP A 29 9.765 -21.088 -4.790 1.00 0.00 C ATOM 433 NE1 TRP A 29 7.751 -21.575 -5.546 1.00 0.00 N ATOM 434 CE2 TRP A 29 8.959 -22.164 -5.219 1.00 0.00 C ATOM 435 CE3 TRP A 29 11.069 -21.345 -4.383 1.00 0.00 C ATOM 436 CZ2 TRP A 29 9.448 -23.471 -5.240 1.00 0.00 C ATOM 437 CZ3 TRP A 29 11.577 -22.655 -4.399 1.00 0.00 C ATOM 438 CH2 TRP A 29 10.764 -23.719 -4.828 1.00 0.00 C ATOM 0 H TRP A 29 7.075 -16.911 -4.211 1.00 0.00 H new ATOM 0 HA TRP A 29 8.742 -18.671 -2.492 1.00 0.00 H new ATOM 0 HB2 TRP A 29 9.356 -17.828 -5.367 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.544 -18.518 -4.278 1.00 0.00 H new ATOM 0 HD1 TRP A 29 6.967 -19.520 -5.528 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.939 -22.085 -5.894 1.00 0.00 H new ATOM 0 HE3 TRP A 29 11.697 -20.531 -4.052 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.818 -24.284 -5.571 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 12.592 -22.845 -4.082 1.00 0.00 H new ATOM 0 HH2 TRP A 29 11.153 -24.726 -4.840 1.00 0.00 H new ATOM 449 N CYS A 30 8.500 -15.703 -2.430 1.00 0.00 N ATOM 450 CA CYS A 30 9.065 -14.392 -1.983 1.00 0.00 C ATOM 451 C CYS A 30 9.880 -14.539 -0.699 1.00 0.00 C ATOM 452 O CYS A 30 10.302 -13.549 -0.143 1.00 0.00 O ATOM 453 CB CYS A 30 7.956 -13.377 -1.729 1.00 0.00 C ATOM 454 SG CYS A 30 7.008 -13.856 -0.261 1.00 0.00 S ATOM 0 H CYS A 30 7.486 -15.789 -2.361 1.00 0.00 H new ATOM 0 HA CYS A 30 9.714 -14.044 -2.787 1.00 0.00 H new ATOM 0 HB2 CYS A 30 8.384 -12.385 -1.588 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.297 -13.320 -2.596 1.00 0.00 H new ATOM 459 N SER A 31 10.096 -15.739 -0.211 1.00 0.00 N ATOM 460 CA SER A 31 10.885 -15.904 1.049 1.00 0.00 C ATOM 461 C SER A 31 12.052 -14.919 1.032 1.00 0.00 C ATOM 462 O SER A 31 13.103 -15.188 0.483 1.00 0.00 O ATOM 463 CB SER A 31 11.420 -17.333 1.135 1.00 0.00 C ATOM 464 OG SER A 31 12.463 -17.387 2.100 1.00 0.00 O ATOM 0 H SER A 31 9.761 -16.607 -0.630 1.00 0.00 H new ATOM 0 HA SER A 31 10.249 -15.709 1.913 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.618 -18.018 1.411 1.00 0.00 H new ATOM 0 HB3 SER A 31 11.792 -17.653 0.162 1.00 0.00 H new ATOM 0 HG SER A 31 12.807 -18.303 2.159 1.00 0.00 H new ATOM 470 N SER A 32 11.854 -13.762 1.602 1.00 0.00 N ATOM 471 CA SER A 32 12.918 -12.727 1.594 1.00 0.00 C ATOM 472 C SER A 32 13.561 -12.683 0.219 1.00 0.00 C ATOM 473 O SER A 32 14.680 -13.108 0.018 1.00 0.00 O ATOM 474 CB SER A 32 13.976 -13.041 2.630 1.00 0.00 C ATOM 475 OG SER A 32 13.405 -13.819 3.674 1.00 0.00 O ATOM 0 H SER A 32 10.993 -13.490 2.076 1.00 0.00 H new ATOM 0 HA SER A 32 12.471 -11.762 1.832 1.00 0.00 H new ATOM 0 HB2 SER A 32 14.802 -13.583 2.169 1.00 0.00 H new ATOM 0 HB3 SER A 32 14.388 -12.117 3.035 1.00 0.00 H new ATOM 0 HG SER A 32 14.091 -14.023 4.343 1.00 0.00 H new ATOM 481 N ARG A 33 12.848 -12.164 -0.722 1.00 0.00 N ATOM 482 CA ARG A 33 13.388 -12.073 -2.109 1.00 0.00 C ATOM 483 C ARG A 33 13.157 -10.664 -2.661 1.00 0.00 C ATOM 484 O ARG A 33 13.983 -9.785 -2.511 1.00 0.00 O ATOM 485 CB ARG A 33 12.682 -13.095 -3.002 1.00 0.00 C ATOM 486 CG ARG A 33 13.633 -14.256 -3.298 1.00 0.00 C ATOM 487 CD ARG A 33 13.797 -14.406 -4.812 1.00 0.00 C ATOM 488 NE ARG A 33 13.491 -15.809 -5.208 1.00 0.00 N ATOM 489 CZ ARG A 33 13.608 -16.175 -6.454 1.00 0.00 C ATOM 490 NH1 ARG A 33 14.731 -15.979 -7.090 1.00 0.00 N ATOM 491 NH2 ARG A 33 12.601 -16.735 -7.067 1.00 0.00 N ATOM 0 H ARG A 33 11.906 -11.793 -0.599 1.00 0.00 H new ATOM 0 HA ARG A 33 14.457 -12.283 -2.093 1.00 0.00 H new ATOM 0 HB2 ARG A 33 11.782 -13.464 -2.510 1.00 0.00 H new ATOM 0 HB3 ARG A 33 12.365 -12.624 -3.933 1.00 0.00 H new ATOM 0 HG2 ARG A 33 14.602 -14.075 -2.832 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.242 -15.179 -2.870 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.131 -13.717 -5.331 1.00 0.00 H new ATOM 0 HD3 ARG A 33 14.814 -14.148 -5.106 1.00 0.00 H new ATOM 0 HE ARG A 33 13.190 -16.483 -4.504 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.518 -15.539 -6.612 1.00 0.00 H new ATOM 0 HH12 ARG A 33 14.822 -16.266 -8.065 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.722 -16.886 -6.571 1.00 0.00 H new ATOM 0 HH22 ARG A 33 12.693 -17.021 -8.042 1.00 0.00 H new ATOM 505 N GLY A 34 12.042 -10.440 -3.298 1.00 0.00 N ATOM 506 CA GLY A 34 11.758 -9.090 -3.860 1.00 0.00 C ATOM 507 C GLY A 34 10.247 -8.871 -3.892 1.00 0.00 C ATOM 508 O GLY A 34 9.688 -8.461 -4.890 1.00 0.00 O ATOM 0 H GLY A 34 11.313 -11.136 -3.454 1.00 0.00 H new ATOM 0 HA2 GLY A 34 12.237 -8.322 -3.253 1.00 0.00 H new ATOM 0 HA3 GLY A 34 12.172 -9.006 -4.865 1.00 0.00 H new ATOM 512 N LYS A 35 9.582 -9.148 -2.806 1.00 0.00 N ATOM 513 CA LYS A 35 8.105 -8.964 -2.767 1.00 0.00 C ATOM 514 C LYS A 35 7.739 -7.625 -3.410 1.00 0.00 C ATOM 515 O LYS A 35 8.497 -6.677 -3.371 1.00 0.00 O ATOM 516 CB LYS A 35 7.626 -8.977 -1.314 1.00 0.00 C ATOM 517 CG LYS A 35 8.037 -10.293 -0.650 1.00 0.00 C ATOM 518 CD LYS A 35 8.278 -10.059 0.842 1.00 0.00 C ATOM 519 CE LYS A 35 7.181 -10.753 1.651 1.00 0.00 C ATOM 520 NZ LYS A 35 7.575 -10.795 3.088 1.00 0.00 N ATOM 0 H LYS A 35 9.999 -9.495 -1.942 1.00 0.00 H new ATOM 0 HA LYS A 35 7.625 -9.775 -3.316 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.055 -8.135 -0.771 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.543 -8.862 -1.277 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.258 -11.042 -0.790 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.941 -10.682 -1.118 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.256 -10.446 1.128 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.283 -8.990 1.057 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.237 -10.219 1.537 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.023 -11.764 1.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 6.830 -11.267 3.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.466 -11.322 3.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 7.705 -9.825 3.441 1.00 0.00 H new ATOM 534 N VAL A 36 6.575 -7.541 -3.993 1.00 0.00 N ATOM 535 CA VAL A 36 6.148 -6.264 -4.631 1.00 0.00 C ATOM 536 C VAL A 36 5.090 -5.620 -3.740 1.00 0.00 C ATOM 537 O VAL A 36 3.932 -5.536 -4.092 1.00 0.00 O ATOM 538 CB VAL A 36 5.550 -6.537 -6.019 1.00 0.00 C ATOM 539 CG1 VAL A 36 6.125 -5.540 -7.026 1.00 0.00 C ATOM 540 CG2 VAL A 36 5.885 -7.964 -6.470 1.00 0.00 C ATOM 0 H VAL A 36 5.900 -8.303 -4.055 1.00 0.00 H new ATOM 0 HA VAL A 36 7.007 -5.603 -4.748 1.00 0.00 H new ATOM 0 HB VAL A 36 4.467 -6.426 -5.965 1.00 0.00 H new ATOM 0 HG11 VAL A 36 5.701 -5.733 -8.012 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.876 -4.525 -6.716 1.00 0.00 H new ATOM 0 HG13 VAL A 36 7.209 -5.650 -7.069 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.455 -8.145 -7.455 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.967 -8.086 -6.518 1.00 0.00 H new ATOM 0 HG23 VAL A 36 5.471 -8.677 -5.757 1.00 0.00 H new ATOM 550 N LEU A 37 5.473 -5.196 -2.571 1.00 0.00 N ATOM 551 CA LEU A 37 4.493 -4.597 -1.640 1.00 0.00 C ATOM 552 C LEU A 37 4.676 -3.079 -1.563 1.00 0.00 C ATOM 553 O LEU A 37 5.586 -2.585 -0.932 1.00 0.00 O ATOM 554 CB LEU A 37 4.723 -5.221 -0.266 1.00 0.00 C ATOM 555 CG LEU A 37 3.906 -6.509 -0.160 1.00 0.00 C ATOM 556 CD1 LEU A 37 4.085 -7.347 -1.433 1.00 0.00 C ATOM 557 CD2 LEU A 37 4.358 -7.320 1.049 1.00 0.00 C ATOM 0 H LEU A 37 6.430 -5.241 -2.222 1.00 0.00 H new ATOM 0 HA LEU A 37 3.479 -4.790 -1.989 1.00 0.00 H new ATOM 0 HB2 LEU A 37 5.782 -5.434 -0.122 1.00 0.00 H new ATOM 0 HB3 LEU A 37 4.429 -4.523 0.518 1.00 0.00 H new ATOM 0 HG LEU A 37 2.854 -6.247 -0.043 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.500 -8.263 -1.351 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.744 -6.775 -2.296 1.00 0.00 H new ATOM 0 HD13 LEU A 37 5.138 -7.599 -1.558 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.769 -8.235 1.114 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.413 -7.574 0.943 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.216 -6.732 1.956 1.00 0.00 H new ATOM 569 N GLU A 38 3.802 -2.337 -2.196 1.00 0.00 N ATOM 570 CA GLU A 38 3.899 -0.848 -2.149 1.00 0.00 C ATOM 571 C GLU A 38 2.501 -0.261 -1.968 1.00 0.00 C ATOM 572 O GLU A 38 1.504 -0.948 -2.082 1.00 0.00 O ATOM 573 CB GLU A 38 4.507 -0.298 -3.441 1.00 0.00 C ATOM 574 CG GLU A 38 4.370 -1.326 -4.568 1.00 0.00 C ATOM 575 CD GLU A 38 4.689 -0.661 -5.908 1.00 0.00 C ATOM 576 OE1 GLU A 38 5.520 0.232 -5.921 1.00 0.00 O ATOM 577 OE2 GLU A 38 4.096 -1.056 -6.898 1.00 0.00 O ATOM 0 H GLU A 38 3.023 -2.701 -2.745 1.00 0.00 H new ATOM 0 HA GLU A 38 4.542 -0.569 -1.314 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.007 0.629 -3.721 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.558 -0.058 -3.284 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.047 -2.163 -4.395 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.358 -1.732 -4.583 1.00 0.00 H new ATOM 584 N PHE A 39 2.429 1.010 -1.710 1.00 0.00 N ATOM 585 CA PHE A 39 1.121 1.681 -1.532 1.00 0.00 C ATOM 586 C PHE A 39 1.109 2.913 -2.441 1.00 0.00 C ATOM 587 O PHE A 39 2.082 3.634 -2.523 1.00 0.00 O ATOM 588 CB PHE A 39 0.956 2.078 -0.058 1.00 0.00 C ATOM 589 CG PHE A 39 1.507 0.974 0.824 1.00 0.00 C ATOM 590 CD1 PHE A 39 1.204 -0.366 0.539 1.00 0.00 C ATOM 591 CD2 PHE A 39 2.322 1.287 1.920 1.00 0.00 C ATOM 592 CE1 PHE A 39 1.716 -1.390 1.346 1.00 0.00 C ATOM 593 CE2 PHE A 39 2.833 0.260 2.730 1.00 0.00 C ATOM 594 CZ PHE A 39 2.530 -1.080 2.442 1.00 0.00 C ATOM 0 H PHE A 39 3.239 1.623 -1.613 1.00 0.00 H new ATOM 0 HA PHE A 39 0.293 1.023 -1.797 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.481 3.013 0.140 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -0.096 2.249 0.169 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.575 -0.608 -0.304 1.00 0.00 H new ATOM 0 HD2 PHE A 39 2.557 2.318 2.142 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.482 -2.420 1.122 1.00 0.00 H new ATOM 0 HE2 PHE A 39 3.460 0.501 3.576 1.00 0.00 H new ATOM 0 HZ PHE A 39 2.924 -1.870 3.064 1.00 0.00 H new ATOM 604 N GLY A 40 0.044 3.143 -3.164 1.00 0.00 N ATOM 605 CA GLY A 40 0.030 4.308 -4.098 1.00 0.00 C ATOM 606 C GLY A 40 -0.913 5.408 -3.614 1.00 0.00 C ATOM 607 O GLY A 40 -1.122 5.597 -2.432 1.00 0.00 O ATOM 0 H GLY A 40 -0.808 2.582 -3.149 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.039 4.710 -4.194 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.277 3.976 -5.090 1.00 0.00 H new ATOM 611 N CYS A 41 -1.476 6.142 -4.539 1.00 0.00 N ATOM 612 CA CYS A 41 -2.395 7.247 -4.181 1.00 0.00 C ATOM 613 C CYS A 41 -3.823 6.742 -4.323 1.00 0.00 C ATOM 614 O CYS A 41 -4.063 5.598 -4.644 1.00 0.00 O ATOM 615 CB CYS A 41 -2.164 8.406 -5.152 1.00 0.00 C ATOM 616 SG CYS A 41 -2.714 9.972 -4.427 1.00 0.00 S ATOM 0 H CYS A 41 -1.331 6.015 -5.541 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.219 7.584 -3.160 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.106 8.469 -5.405 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.703 8.221 -6.081 1.00 0.00 H new ATOM 621 N ALA A 42 -4.765 7.587 -4.086 1.00 0.00 N ATOM 622 CA ALA A 42 -6.187 7.164 -4.202 1.00 0.00 C ATOM 623 C ALA A 42 -7.099 8.224 -3.591 1.00 0.00 C ATOM 624 O ALA A 42 -6.659 9.250 -3.118 1.00 0.00 O ATOM 625 CB ALA A 42 -6.382 5.840 -3.462 1.00 0.00 C ATOM 0 H ALA A 42 -4.621 8.560 -3.815 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.439 7.040 -5.255 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.423 5.527 -3.545 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.738 5.079 -3.902 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.125 5.969 -2.411 1.00 0.00 H new ATOM 631 N ALA A 43 -8.373 7.972 -3.607 1.00 0.00 N ATOM 632 CA ALA A 43 -9.346 8.939 -3.039 1.00 0.00 C ATOM 633 C ALA A 43 -9.963 8.356 -1.765 1.00 0.00 C ATOM 634 O ALA A 43 -10.112 9.035 -0.769 1.00 0.00 O ATOM 635 CB ALA A 43 -10.448 9.204 -4.064 1.00 0.00 C ATOM 0 H ALA A 43 -8.788 7.125 -3.995 1.00 0.00 H new ATOM 0 HA ALA A 43 -8.837 9.872 -2.799 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -11.165 9.914 -3.652 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -10.009 9.618 -4.972 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -10.957 8.270 -4.301 1.00 0.00 H new ATOM 641 N THR A 44 -10.325 7.100 -1.786 1.00 0.00 N ATOM 642 CA THR A 44 -10.929 6.483 -0.573 1.00 0.00 C ATOM 643 C THR A 44 -10.492 5.018 -0.470 1.00 0.00 C ATOM 644 O THR A 44 -10.229 4.363 -1.459 1.00 0.00 O ATOM 645 CB THR A 44 -12.456 6.554 -0.668 1.00 0.00 C ATOM 646 OG1 THR A 44 -13.027 6.100 0.551 1.00 0.00 O ATOM 647 CG2 THR A 44 -12.939 5.673 -1.821 1.00 0.00 C ATOM 0 H THR A 44 -10.228 6.478 -2.589 1.00 0.00 H new ATOM 0 HA THR A 44 -10.594 7.024 0.312 1.00 0.00 H new ATOM 0 HB THR A 44 -12.761 7.584 -0.850 1.00 0.00 H new ATOM 0 HG1 THR A 44 -14.004 6.147 0.492 1.00 0.00 H new ATOM 0 HG21 THR A 44 -14.026 5.724 -1.888 1.00 0.00 H new ATOM 0 HG22 THR A 44 -12.501 6.024 -2.755 1.00 0.00 H new ATOM 0 HG23 THR A 44 -12.635 4.642 -1.643 1.00 0.00 H new ATOM 655 N CYS A 45 -10.405 4.507 0.728 1.00 0.00 N ATOM 656 CA CYS A 45 -9.985 3.108 0.933 1.00 0.00 C ATOM 657 C CYS A 45 -10.619 2.198 -0.133 1.00 0.00 C ATOM 658 O CYS A 45 -11.812 2.260 -0.351 1.00 0.00 O ATOM 659 CB CYS A 45 -10.453 2.684 2.320 1.00 0.00 C ATOM 660 SG CYS A 45 -9.573 1.195 2.843 1.00 0.00 S ATOM 0 H CYS A 45 -10.614 5.018 1.586 1.00 0.00 H new ATOM 0 HA CYS A 45 -8.902 3.023 0.849 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -10.278 3.489 3.034 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -11.527 2.496 2.309 1.00 0.00 H new ATOM 665 N PRO A 46 -9.811 1.378 -0.772 1.00 0.00 N ATOM 666 CA PRO A 46 -10.290 0.456 -1.815 1.00 0.00 C ATOM 667 C PRO A 46 -10.827 -0.835 -1.190 1.00 0.00 C ATOM 668 O PRO A 46 -10.407 -1.245 -0.126 1.00 0.00 O ATOM 669 CB PRO A 46 -9.038 0.187 -2.655 1.00 0.00 C ATOM 670 CG PRO A 46 -7.820 0.518 -1.758 1.00 0.00 C ATOM 671 CD PRO A 46 -8.354 1.285 -0.535 1.00 0.00 C ATOM 0 HA PRO A 46 -11.112 0.863 -2.404 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -9.007 -0.853 -2.981 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -9.035 0.803 -3.554 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.311 -0.394 -1.448 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -7.093 1.120 -2.303 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -8.134 0.757 0.393 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -7.900 2.273 -0.455 1.00 0.00 H new ATOM 679 N SER A 47 -11.758 -1.476 -1.845 1.00 0.00 N ATOM 680 CA SER A 47 -12.330 -2.738 -1.293 1.00 0.00 C ATOM 681 C SER A 47 -11.815 -3.932 -2.098 1.00 0.00 C ATOM 682 O SER A 47 -12.531 -4.883 -2.341 1.00 0.00 O ATOM 683 CB SER A 47 -13.856 -2.685 -1.379 1.00 0.00 C ATOM 684 OG SER A 47 -14.244 -2.576 -2.743 1.00 0.00 O ATOM 0 H SER A 47 -12.147 -1.179 -2.740 1.00 0.00 H new ATOM 0 HA SER A 47 -12.027 -2.847 -0.252 1.00 0.00 H new ATOM 0 HB2 SER A 47 -14.289 -3.582 -0.936 1.00 0.00 H new ATOM 0 HB3 SER A 47 -14.235 -1.835 -0.812 1.00 0.00 H new ATOM 0 HG SER A 47 -15.222 -2.543 -2.803 1.00 0.00 H new ATOM 690 N VAL A 48 -10.580 -3.892 -2.514 1.00 0.00 N ATOM 691 CA VAL A 48 -10.021 -5.028 -3.299 1.00 0.00 C ATOM 692 C VAL A 48 -9.133 -5.883 -2.393 1.00 0.00 C ATOM 693 O VAL A 48 -8.027 -5.508 -2.057 1.00 0.00 O ATOM 694 CB VAL A 48 -9.202 -4.483 -4.462 1.00 0.00 C ATOM 695 CG1 VAL A 48 -8.322 -5.590 -5.047 1.00 0.00 C ATOM 696 CG2 VAL A 48 -10.147 -3.959 -5.546 1.00 0.00 C ATOM 0 H VAL A 48 -9.933 -3.122 -2.344 1.00 0.00 H new ATOM 0 HA VAL A 48 -10.833 -5.642 -3.688 1.00 0.00 H new ATOM 0 HB VAL A 48 -8.566 -3.673 -4.104 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -7.740 -5.191 -5.878 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -7.647 -5.963 -4.277 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -8.952 -6.405 -5.403 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -9.563 -3.568 -6.380 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -10.783 -4.771 -5.898 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -10.768 -3.164 -5.134 1.00 0.00 H new ATOM 706 N ASN A 49 -9.609 -7.029 -1.988 1.00 0.00 N ATOM 707 CA ASN A 49 -8.805 -7.899 -1.105 1.00 0.00 C ATOM 708 C ASN A 49 -8.792 -9.324 -1.658 1.00 0.00 C ATOM 709 O ASN A 49 -8.969 -10.281 -0.932 1.00 0.00 O ATOM 710 CB ASN A 49 -9.420 -7.904 0.291 1.00 0.00 C ATOM 711 CG ASN A 49 -8.407 -8.455 1.295 1.00 0.00 C ATOM 712 OD1 ASN A 49 -7.243 -8.605 0.980 1.00 0.00 O ATOM 713 ND2 ASN A 49 -8.802 -8.768 2.498 1.00 0.00 N ATOM 0 H ASN A 49 -10.528 -7.396 -2.237 1.00 0.00 H new ATOM 0 HA ASN A 49 -7.783 -7.522 -1.057 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -9.714 -6.893 0.573 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -10.324 -8.513 0.299 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -8.134 -9.138 3.174 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -9.779 -8.642 2.763 1.00 0.00 H new ATOM 720 N THR A 50 -8.575 -9.474 -2.933 1.00 0.00 N ATOM 721 CA THR A 50 -8.539 -10.842 -3.518 1.00 0.00 C ATOM 722 C THR A 50 -7.255 -11.524 -3.052 1.00 0.00 C ATOM 723 O THR A 50 -6.836 -11.357 -1.924 1.00 0.00 O ATOM 724 CB THR A 50 -8.566 -10.735 -5.045 1.00 0.00 C ATOM 725 OG1 THR A 50 -9.167 -9.503 -5.417 1.00 0.00 O ATOM 726 CG2 THR A 50 -9.378 -11.893 -5.622 1.00 0.00 C ATOM 0 H THR A 50 -8.421 -8.712 -3.594 1.00 0.00 H new ATOM 0 HA THR A 50 -9.401 -11.427 -3.196 1.00 0.00 H new ATOM 0 HB THR A 50 -7.548 -10.778 -5.433 1.00 0.00 H new ATOM 0 HG1 THR A 50 -9.185 -9.430 -6.394 1.00 0.00 H new ATOM 0 HG21 THR A 50 -9.398 -11.817 -6.709 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.920 -12.839 -5.332 1.00 0.00 H new ATOM 0 HG23 THR A 50 -10.397 -11.850 -5.237 1.00 0.00 H new ATOM 734 N GLY A 51 -6.596 -12.261 -3.906 1.00 0.00 N ATOM 735 CA GLY A 51 -5.320 -12.897 -3.482 1.00 0.00 C ATOM 736 C GLY A 51 -4.394 -11.795 -2.957 1.00 0.00 C ATOM 737 O GLY A 51 -3.424 -12.051 -2.271 1.00 0.00 O ATOM 0 H GLY A 51 -6.883 -12.447 -4.867 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -5.504 -13.641 -2.707 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.856 -13.417 -4.320 1.00 0.00 H new ATOM 741 N THR A 52 -4.700 -10.564 -3.280 1.00 0.00 N ATOM 742 CA THR A 52 -3.870 -9.422 -2.818 1.00 0.00 C ATOM 743 C THR A 52 -4.487 -8.834 -1.545 1.00 0.00 C ATOM 744 O THR A 52 -5.621 -9.114 -1.210 1.00 0.00 O ATOM 745 CB THR A 52 -3.871 -8.353 -3.909 1.00 0.00 C ATOM 746 OG1 THR A 52 -3.352 -8.905 -5.111 1.00 0.00 O ATOM 747 CG2 THR A 52 -3.007 -7.171 -3.472 1.00 0.00 C ATOM 0 H THR A 52 -5.503 -10.303 -3.853 1.00 0.00 H new ATOM 0 HA THR A 52 -2.853 -9.755 -2.613 1.00 0.00 H new ATOM 0 HB THR A 52 -4.891 -8.008 -4.078 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.354 -8.221 -5.813 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.010 -6.410 -4.252 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.408 -6.748 -2.551 1.00 0.00 H new ATOM 0 HG23 THR A 52 -1.986 -7.511 -3.300 1.00 0.00 H new ATOM 755 N GLU A 53 -3.756 -8.020 -0.832 1.00 0.00 N ATOM 756 CA GLU A 53 -4.313 -7.426 0.415 1.00 0.00 C ATOM 757 C GLU A 53 -4.273 -5.897 0.323 1.00 0.00 C ATOM 758 O GLU A 53 -3.235 -5.287 0.482 1.00 0.00 O ATOM 759 CB GLU A 53 -3.486 -7.882 1.623 1.00 0.00 C ATOM 760 CG GLU A 53 -2.813 -9.224 1.319 1.00 0.00 C ATOM 761 CD GLU A 53 -2.796 -10.086 2.583 1.00 0.00 C ATOM 762 OE1 GLU A 53 -3.816 -10.147 3.248 1.00 0.00 O ATOM 763 OE2 GLU A 53 -1.761 -10.669 2.862 1.00 0.00 O ATOM 0 H GLU A 53 -2.801 -7.742 -1.059 1.00 0.00 H new ATOM 0 HA GLU A 53 -5.344 -7.757 0.535 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.731 -7.133 1.861 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.128 -7.978 2.499 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.349 -9.739 0.522 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -1.795 -9.060 0.964 1.00 0.00 H new ATOM 770 N ILE A 54 -5.393 -5.267 0.075 1.00 0.00 N ATOM 771 CA ILE A 54 -5.398 -3.779 -0.014 1.00 0.00 C ATOM 772 C ILE A 54 -5.984 -3.193 1.273 1.00 0.00 C ATOM 773 O ILE A 54 -6.668 -3.866 2.017 1.00 0.00 O ATOM 774 CB ILE A 54 -6.207 -3.324 -1.248 1.00 0.00 C ATOM 775 CG1 ILE A 54 -5.565 -2.060 -1.825 1.00 0.00 C ATOM 776 CG2 ILE A 54 -7.669 -3.028 -0.891 1.00 0.00 C ATOM 777 CD1 ILE A 54 -6.297 -1.655 -3.107 1.00 0.00 C ATOM 0 H ILE A 54 -6.297 -5.716 -0.069 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.376 -3.416 -0.129 1.00 0.00 H new ATOM 0 HB ILE A 54 -6.196 -4.132 -1.979 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -5.611 -1.251 -1.096 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -4.511 -2.239 -2.037 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -8.205 -2.711 -1.786 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -8.135 -3.928 -0.489 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -7.708 -2.235 -0.144 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -5.840 -0.755 -3.518 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -6.228 -2.462 -3.836 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -7.345 -1.459 -2.881 1.00 0.00 H new ATOM 789 N LYS A 55 -5.723 -1.945 1.540 1.00 0.00 N ATOM 790 CA LYS A 55 -6.268 -1.324 2.777 1.00 0.00 C ATOM 791 C LYS A 55 -6.222 0.199 2.652 1.00 0.00 C ATOM 792 O LYS A 55 -5.963 0.740 1.594 1.00 0.00 O ATOM 793 CB LYS A 55 -5.437 -1.770 3.982 1.00 0.00 C ATOM 794 CG LYS A 55 -5.956 -3.118 4.487 1.00 0.00 C ATOM 795 CD LYS A 55 -5.887 -3.156 6.015 1.00 0.00 C ATOM 796 CE LYS A 55 -7.119 -3.876 6.565 1.00 0.00 C ATOM 797 NZ LYS A 55 -7.373 -3.430 7.964 1.00 0.00 N ATOM 0 H LYS A 55 -5.157 -1.329 0.956 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.302 -1.640 2.915 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -4.387 -1.854 3.702 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -5.497 -1.025 4.775 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -6.983 -3.271 4.156 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -5.361 -3.929 4.066 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -4.980 -3.669 6.336 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -5.838 -2.142 6.412 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -7.987 -3.662 5.941 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -6.965 -4.955 6.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -8.211 -3.920 8.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.548 -3.655 8.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -7.538 -2.403 7.977 1.00 0.00 H new ATOM 811 N CYS A 56 -6.480 0.892 3.726 1.00 0.00 N ATOM 812 CA CYS A 56 -6.471 2.383 3.679 1.00 0.00 C ATOM 813 C CYS A 56 -5.190 2.899 4.334 1.00 0.00 C ATOM 814 O CYS A 56 -4.698 2.330 5.288 1.00 0.00 O ATOM 815 CB CYS A 56 -7.686 2.946 4.437 1.00 0.00 C ATOM 816 SG CYS A 56 -8.934 1.653 4.703 1.00 0.00 S ATOM 0 H CYS A 56 -6.698 0.490 4.638 1.00 0.00 H new ATOM 0 HA CYS A 56 -6.517 2.706 2.639 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -7.366 3.352 5.397 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.123 3.770 3.872 1.00 0.00 H new ATOM 821 N CYS A 57 -4.638 3.970 3.829 1.00 0.00 N ATOM 822 CA CYS A 57 -3.385 4.506 4.429 1.00 0.00 C ATOM 823 C CYS A 57 -3.106 5.909 3.900 1.00 0.00 C ATOM 824 O CYS A 57 -3.254 6.190 2.728 1.00 0.00 O ATOM 825 CB CYS A 57 -2.219 3.600 4.047 1.00 0.00 C ATOM 826 SG CYS A 57 -0.669 4.317 4.644 1.00 0.00 S ATOM 0 H CYS A 57 -4.999 4.493 3.031 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.500 4.543 5.512 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.361 2.608 4.476 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.181 3.477 2.965 1.00 0.00 H new ATOM 831 N SER A 58 -2.683 6.793 4.752 1.00 0.00 N ATOM 832 CA SER A 58 -2.376 8.166 4.282 1.00 0.00 C ATOM 833 C SER A 58 -1.086 8.660 4.926 1.00 0.00 C ATOM 834 O SER A 58 -0.638 9.761 4.677 1.00 0.00 O ATOM 835 CB SER A 58 -3.528 9.105 4.639 1.00 0.00 C ATOM 836 OG SER A 58 -3.416 10.297 3.872 1.00 0.00 O ATOM 0 H SER A 58 -2.537 6.626 5.748 1.00 0.00 H new ATOM 0 HA SER A 58 -2.249 8.152 3.200 1.00 0.00 H new ATOM 0 HB2 SER A 58 -4.483 8.619 4.440 1.00 0.00 H new ATOM 0 HB3 SER A 58 -3.505 9.340 5.703 1.00 0.00 H new ATOM 0 HG SER A 58 -2.478 10.579 3.841 1.00 0.00 H new ATOM 842 N ALA A 59 -0.479 7.857 5.749 1.00 0.00 N ATOM 843 CA ALA A 59 0.788 8.294 6.399 1.00 0.00 C ATOM 844 C ALA A 59 1.495 7.072 6.987 1.00 0.00 C ATOM 845 O ALA A 59 1.921 6.186 6.273 1.00 0.00 O ATOM 846 CB ALA A 59 0.465 9.305 7.498 1.00 0.00 C ATOM 0 H ALA A 59 -0.801 6.922 6.000 1.00 0.00 H new ATOM 0 HA ALA A 59 1.445 8.766 5.668 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.389 9.629 7.978 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.039 10.168 7.062 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -0.185 8.841 8.239 1.00 0.00 H new ATOM 852 N ASP A 60 1.592 6.999 8.288 1.00 0.00 N ATOM 853 CA ASP A 60 2.231 5.822 8.922 1.00 0.00 C ATOM 854 C ASP A 60 1.115 4.876 9.337 1.00 0.00 C ATOM 855 O ASP A 60 1.188 4.193 10.339 1.00 0.00 O ATOM 856 CB ASP A 60 3.030 6.257 10.151 1.00 0.00 C ATOM 857 CG ASP A 60 3.792 5.056 10.715 1.00 0.00 C ATOM 858 OD1 ASP A 60 4.777 4.666 10.108 1.00 0.00 O ATOM 859 OD2 ASP A 60 3.378 4.547 11.743 1.00 0.00 O ATOM 0 H ASP A 60 1.253 7.710 8.937 1.00 0.00 H new ATOM 0 HA ASP A 60 2.917 5.334 8.229 1.00 0.00 H new ATOM 0 HB2 ASP A 60 3.728 7.050 9.882 1.00 0.00 H new ATOM 0 HB3 ASP A 60 2.360 6.664 10.908 1.00 0.00 H new ATOM 864 N LYS A 61 0.074 4.844 8.555 1.00 0.00 N ATOM 865 CA LYS A 61 -1.074 3.962 8.864 1.00 0.00 C ATOM 866 C LYS A 61 -1.082 2.795 7.880 1.00 0.00 C ATOM 867 O LYS A 61 -1.903 1.904 7.959 1.00 0.00 O ATOM 868 CB LYS A 61 -2.379 4.756 8.732 1.00 0.00 C ATOM 869 CG LYS A 61 -3.565 3.790 8.697 1.00 0.00 C ATOM 870 CD LYS A 61 -4.839 4.526 9.116 1.00 0.00 C ATOM 871 CE LYS A 61 -5.926 4.300 8.064 1.00 0.00 C ATOM 872 NZ LYS A 61 -5.750 5.277 6.953 1.00 0.00 N ATOM 0 H LYS A 61 -0.028 5.400 7.706 1.00 0.00 H new ATOM 0 HA LYS A 61 -0.986 3.583 9.882 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -2.483 5.446 9.569 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -2.360 5.358 7.824 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -3.683 3.380 7.694 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -3.382 2.949 9.366 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -5.177 4.166 10.088 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -4.638 5.592 9.224 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -5.870 3.282 7.680 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -6.912 4.417 8.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -5.964 4.814 6.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -6.395 6.081 7.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -4.768 5.619 6.944 1.00 0.00 H new ATOM 886 N CYS A 62 -0.168 2.796 6.949 1.00 0.00 N ATOM 887 CA CYS A 62 -0.116 1.692 5.955 1.00 0.00 C ATOM 888 C CYS A 62 -0.015 0.353 6.689 1.00 0.00 C ATOM 889 O CYS A 62 -0.638 -0.620 6.313 1.00 0.00 O ATOM 890 CB CYS A 62 1.107 1.880 5.054 1.00 0.00 C ATOM 891 SG CYS A 62 0.767 3.160 3.815 1.00 0.00 S ATOM 0 H CYS A 62 0.546 3.516 6.835 1.00 0.00 H new ATOM 0 HA CYS A 62 -1.020 1.702 5.346 1.00 0.00 H new ATOM 0 HB2 CYS A 62 1.972 2.162 5.654 1.00 0.00 H new ATOM 0 HB3 CYS A 62 1.354 0.940 4.561 1.00 0.00 H new ATOM 896 N ASN A 63 0.763 0.295 7.734 1.00 0.00 N ATOM 897 CA ASN A 63 0.902 -0.977 8.493 1.00 0.00 C ATOM 898 C ASN A 63 0.082 -0.894 9.782 1.00 0.00 C ATOM 899 O ASN A 63 0.592 -0.564 10.834 1.00 0.00 O ATOM 900 CB ASN A 63 2.374 -1.210 8.838 1.00 0.00 C ATOM 901 CG ASN A 63 2.950 0.043 9.498 1.00 0.00 C ATOM 902 OD1 ASN A 63 3.308 0.990 8.825 1.00 0.00 O ATOM 903 ND2 ASN A 63 3.055 0.092 10.798 1.00 0.00 N ATOM 0 H ASN A 63 1.310 1.077 8.095 1.00 0.00 H new ATOM 0 HA ASN A 63 0.538 -1.804 7.883 1.00 0.00 H new ATOM 0 HB2 ASN A 63 2.470 -2.064 9.509 1.00 0.00 H new ATOM 0 HB3 ASN A 63 2.936 -1.449 7.935 1.00 0.00 H new ATOM 0 HD21 ASN A 63 3.437 0.924 11.248 1.00 0.00 H new ATOM 0 HD22 ASN A 63 2.755 -0.702 11.364 1.00 0.00 H new ATOM 910 N THR A 64 -1.188 -1.190 9.710 1.00 0.00 N ATOM 911 CA THR A 64 -2.039 -1.126 10.931 1.00 0.00 C ATOM 912 C THR A 64 -2.465 -2.537 11.339 1.00 0.00 C ATOM 913 O THR A 64 -3.060 -3.264 10.569 1.00 0.00 O ATOM 914 CB THR A 64 -3.277 -0.284 10.646 1.00 0.00 C ATOM 915 OG1 THR A 64 -3.211 0.225 9.321 1.00 0.00 O ATOM 916 CG2 THR A 64 -3.313 0.868 11.642 1.00 0.00 C ATOM 0 H THR A 64 -1.672 -1.473 8.858 1.00 0.00 H new ATOM 0 HA THR A 64 -1.469 -0.673 11.742 1.00 0.00 H new ATOM 0 HB THR A 64 -4.178 -0.890 10.745 1.00 0.00 H new ATOM 0 HG1 THR A 64 -2.610 0.999 9.297 1.00 0.00 H new ATOM 0 HG21 THR A 64 -4.193 1.484 11.455 1.00 0.00 H new ATOM 0 HG22 THR A 64 -3.357 0.471 12.656 1.00 0.00 H new ATOM 0 HG23 THR A 64 -2.415 1.475 11.529 1.00 0.00 H new