USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 279 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 5 THR OG1 : rot 180:sc= 0.0196 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.329 K(o=-0.33,f=-0.84) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 84:sc= 0.211 USER MOD Single : A 21 THR OG1 : rot -98:sc= 1.22 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -1.02 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -2.09 X(o=-2.1,f=-1.7) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -53:sc= 1.17 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0.00156 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 13.070 7.159 -0.413 1.00 0.00 N ATOM 43 CA CYS A 4 11.721 7.036 -0.952 1.00 0.00 C ATOM 44 C CYS A 4 11.353 5.571 -1.167 1.00 0.00 C ATOM 45 O CYS A 4 11.904 4.905 -2.043 1.00 0.00 O ATOM 46 CB CYS A 4 11.603 7.802 -2.270 1.00 0.00 C ATOM 47 SG CYS A 4 11.570 9.614 -2.077 1.00 0.00 S ATOM 0 HA CYS A 4 11.027 7.464 -0.228 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.441 7.531 -2.912 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.694 7.485 -2.782 1.00 0.00 H new ATOM 52 N THR A 5 10.418 5.077 -0.362 1.00 0.00 N ATOM 53 CA THR A 5 9.976 3.691 -0.464 1.00 0.00 C ATOM 54 C THR A 5 9.250 3.448 -1.783 1.00 0.00 C ATOM 55 O THR A 5 8.981 4.383 -2.537 1.00 0.00 O ATOM 56 CB THR A 5 9.060 3.338 0.708 1.00 0.00 C ATOM 57 OG1 THR A 5 9.428 4.063 1.868 1.00 0.00 O ATOM 58 CG2 THR A 5 9.079 1.867 1.061 1.00 0.00 C ATOM 0 H THR A 5 9.952 5.616 0.368 1.00 0.00 H new ATOM 0 HA THR A 5 10.858 3.051 -0.432 1.00 0.00 H new ATOM 0 HB THR A 5 8.055 3.603 0.379 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.829 3.825 2.606 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.408 1.686 1.900 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.752 1.282 0.201 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.092 1.572 1.336 1.00 0.00 H new ATOM 66 N THR A 6 8.935 2.186 -2.056 1.00 0.00 N ATOM 67 CA THR A 6 8.240 1.819 -3.284 1.00 0.00 C ATOM 68 C THR A 6 7.107 0.840 -2.997 1.00 0.00 C ATOM 69 O THR A 6 6.994 0.313 -1.890 1.00 0.00 O ATOM 70 CB THR A 6 9.219 1.205 -4.285 1.00 0.00 C ATOM 71 OG1 THR A 6 10.266 0.528 -3.612 1.00 0.00 O ATOM 72 CG2 THR A 6 9.850 2.225 -5.208 1.00 0.00 C ATOM 0 H THR A 6 9.150 1.400 -1.443 1.00 0.00 H new ATOM 0 HA THR A 6 7.812 2.725 -3.714 1.00 0.00 H new ATOM 0 HB THR A 6 8.624 0.516 -4.885 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.881 0.141 -4.270 1.00 0.00 H new ATOM 0 HG21 THR A 6 10.534 1.723 -5.892 1.00 0.00 H new ATOM 0 HG22 THR A 6 9.071 2.730 -5.779 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.401 2.958 -4.618 1.00 0.00 H new ATOM 80 N GLY A 7 6.269 0.600 -4.001 1.00 0.00 N ATOM 81 CA GLY A 7 5.156 -0.315 -3.836 1.00 0.00 C ATOM 82 C GLY A 7 3.855 0.249 -4.377 1.00 0.00 C ATOM 83 O GLY A 7 3.774 1.438 -4.685 1.00 0.00 O ATOM 0 H GLY A 7 6.342 1.024 -4.926 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.382 -1.252 -4.345 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.035 -0.548 -2.778 1.00 0.00 H new ATOM 87 N PRO A 8 2.810 -0.587 -4.504 1.00 0.00 N ATOM 88 CA PRO A 8 1.507 -0.149 -5.015 1.00 0.00 C ATOM 89 C PRO A 8 0.975 1.072 -4.273 1.00 0.00 C ATOM 90 O PRO A 8 0.652 2.091 -4.884 1.00 0.00 O ATOM 91 CB PRO A 8 0.603 -1.359 -4.770 1.00 0.00 C ATOM 92 CG PRO A 8 1.528 -2.526 -4.748 1.00 0.00 C ATOM 93 CD PRO A 8 2.817 -2.021 -4.160 1.00 0.00 C ATOM 0 HA PRO A 8 1.561 0.154 -6.061 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.062 -1.265 -3.828 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.144 -1.461 -5.557 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.117 -3.338 -4.148 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.685 -2.919 -5.753 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.855 -2.175 -3.082 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.680 -2.532 -4.586 1.00 0.00 H new ATOM 101 N CYS A 9 0.887 0.963 -2.951 1.00 0.00 N ATOM 102 CA CYS A 9 0.395 2.060 -2.124 1.00 0.00 C ATOM 103 C CYS A 9 1.266 3.302 -2.294 1.00 0.00 C ATOM 104 O CYS A 9 0.795 4.428 -2.135 1.00 0.00 O ATOM 105 CB CYS A 9 0.360 1.641 -0.653 1.00 0.00 C ATOM 106 SG CYS A 9 -1.303 1.210 -0.043 1.00 0.00 S ATOM 0 H CYS A 9 1.150 0.127 -2.429 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.617 2.302 -2.448 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.020 0.785 -0.514 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.759 2.453 -0.045 1.00 0.00 H new ATOM 111 N CYS A 10 2.538 3.089 -2.616 1.00 0.00 N ATOM 112 CA CYS A 10 3.474 4.190 -2.807 1.00 0.00 C ATOM 113 C CYS A 10 3.122 4.993 -4.056 1.00 0.00 C ATOM 114 O CYS A 10 3.050 4.447 -5.157 1.00 0.00 O ATOM 115 CB CYS A 10 4.904 3.658 -2.913 1.00 0.00 C ATOM 116 SG CYS A 10 6.125 4.604 -1.946 1.00 0.00 S ATOM 0 H CYS A 10 2.944 2.163 -2.750 1.00 0.00 H new ATOM 0 HA CYS A 10 3.403 4.849 -1.942 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.919 2.620 -2.581 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.205 3.662 -3.961 1.00 0.00 H new ATOM 121 N ARG A 11 2.906 6.292 -3.877 1.00 0.00 N ATOM 122 CA ARG A 11 2.563 7.170 -4.990 1.00 0.00 C ATOM 123 C ARG A 11 3.804 7.561 -5.786 1.00 0.00 C ATOM 124 O ARG A 11 3.711 7.949 -6.950 1.00 0.00 O ATOM 125 CB ARG A 11 1.856 8.426 -4.477 1.00 0.00 C ATOM 126 CG ARG A 11 1.345 9.332 -5.585 1.00 0.00 C ATOM 127 CD ARG A 11 0.475 10.450 -5.033 1.00 0.00 C ATOM 128 NE ARG A 11 -0.936 10.074 -4.984 1.00 0.00 N ATOM 129 CZ ARG A 11 -1.679 9.842 -6.064 1.00 0.00 C ATOM 130 NH1 ARG A 11 -1.150 9.947 -7.277 1.00 0.00 N ATOM 131 NH2 ARG A 11 -2.954 9.504 -5.931 1.00 0.00 N ATOM 0 H ARG A 11 2.962 6.760 -2.972 1.00 0.00 H new ATOM 0 HA ARG A 11 1.890 6.625 -5.652 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.018 8.129 -3.846 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.545 8.989 -3.847 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.189 9.760 -6.125 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.772 8.744 -6.302 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.815 10.713 -4.031 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.592 11.339 -5.652 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.378 9.984 -4.069 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.170 10.207 -7.385 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.724 9.768 -8.101 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.366 9.422 -5.001 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.523 9.326 -6.758 1.00 0.00 H new ATOM 145 N GLN A 12 4.966 7.455 -5.148 1.00 0.00 N ATOM 146 CA GLN A 12 6.236 7.796 -5.783 1.00 0.00 C ATOM 147 C GLN A 12 7.345 7.872 -4.741 1.00 0.00 C ATOM 148 O GLN A 12 8.512 7.614 -5.037 1.00 0.00 O ATOM 149 CB GLN A 12 6.129 9.131 -6.529 1.00 0.00 C ATOM 150 CG GLN A 12 6.008 8.977 -8.036 1.00 0.00 C ATOM 151 CD GLN A 12 5.008 9.942 -8.642 1.00 0.00 C ATOM 152 OE1 GLN A 12 4.784 11.033 -8.118 1.00 0.00 O ATOM 153 NE2 GLN A 12 4.399 9.544 -9.753 1.00 0.00 N ATOM 0 H GLN A 12 5.055 7.133 -4.184 1.00 0.00 H new ATOM 0 HA GLN A 12 6.477 7.014 -6.503 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.262 9.677 -6.157 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.007 9.735 -6.303 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.984 9.137 -8.493 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.709 7.955 -8.270 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.615 8.631 -10.154 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.716 10.151 -10.206 1.00 0.00 H new ATOM 162 N CYS A 13 6.969 8.230 -3.517 1.00 0.00 N ATOM 163 CA CYS A 13 7.928 8.341 -2.423 1.00 0.00 C ATOM 164 C CYS A 13 7.257 8.057 -1.083 1.00 0.00 C ATOM 165 O CYS A 13 7.782 7.305 -0.262 1.00 0.00 O ATOM 166 CB CYS A 13 8.557 9.735 -2.408 1.00 0.00 C ATOM 167 SG CYS A 13 9.819 9.967 -1.114 1.00 0.00 S ATOM 0 H CYS A 13 6.007 8.448 -3.258 1.00 0.00 H new ATOM 0 HA CYS A 13 8.711 7.600 -2.581 1.00 0.00 H new ATOM 0 HB2 CYS A 13 9.009 9.928 -3.381 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.770 10.476 -2.270 1.00 0.00 H new ATOM 172 N LYS A 14 6.094 8.664 -0.869 1.00 0.00 N ATOM 173 CA LYS A 14 5.350 8.475 0.371 1.00 0.00 C ATOM 174 C LYS A 14 4.377 7.308 0.248 1.00 0.00 C ATOM 175 O LYS A 14 4.136 6.801 -0.848 1.00 0.00 O ATOM 176 CB LYS A 14 4.591 9.753 0.734 1.00 0.00 C ATOM 177 CG LYS A 14 5.443 10.783 1.457 1.00 0.00 C ATOM 178 CD LYS A 14 4.609 11.631 2.403 1.00 0.00 C ATOM 179 CE LYS A 14 3.875 12.736 1.661 1.00 0.00 C ATOM 180 NZ LYS A 14 4.742 13.925 1.436 1.00 0.00 N ATOM 0 H LYS A 14 5.647 9.291 -1.538 1.00 0.00 H new ATOM 0 HA LYS A 14 6.063 8.247 1.163 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.191 10.199 -0.177 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.739 9.493 1.362 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.229 10.277 2.017 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.935 11.427 0.728 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.888 10.998 2.921 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.254 12.069 3.165 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.523 12.357 0.702 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.994 13.032 2.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.204 14.656 0.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.058 14.303 2.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.570 13.649 0.871 1.00 0.00 H new ATOM 194 N LEU A 15 3.819 6.887 1.378 1.00 0.00 N ATOM 195 CA LEU A 15 2.871 5.779 1.395 1.00 0.00 C ATOM 196 C LEU A 15 1.434 6.290 1.397 1.00 0.00 C ATOM 197 O LEU A 15 1.115 7.270 2.071 1.00 0.00 O ATOM 198 CB LEU A 15 3.111 4.892 2.619 1.00 0.00 C ATOM 199 CG LEU A 15 3.358 5.647 3.927 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.723 4.911 5.097 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.850 5.834 4.159 1.00 0.00 C ATOM 0 H LEU A 15 4.007 7.296 2.293 1.00 0.00 H new ATOM 0 HA LEU A 15 3.026 5.189 0.492 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.248 4.240 2.751 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.969 4.249 2.421 1.00 0.00 H new ATOM 0 HG LEU A 15 2.895 6.631 3.850 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.909 5.463 6.018 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.648 4.828 4.935 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.156 3.914 5.178 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.008 6.373 5.093 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.334 4.859 4.216 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.278 6.404 3.334 1.00 0.00 H new ATOM 213 N LYS A 16 0.572 5.621 0.639 1.00 0.00 N ATOM 214 CA LYS A 16 -0.832 6.007 0.554 1.00 0.00 C ATOM 215 C LYS A 16 -1.491 5.974 1.931 1.00 0.00 C ATOM 216 O LYS A 16 -0.940 5.415 2.879 1.00 0.00 O ATOM 217 CB LYS A 16 -1.579 5.078 -0.407 1.00 0.00 C ATOM 218 CG LYS A 16 -1.753 5.658 -1.801 1.00 0.00 C ATOM 219 CD LYS A 16 -2.292 4.621 -2.773 1.00 0.00 C ATOM 220 CE LYS A 16 -1.645 4.753 -4.142 1.00 0.00 C ATOM 221 NZ LYS A 16 -2.532 4.245 -5.226 1.00 0.00 N ATOM 0 H LYS A 16 0.821 4.809 0.075 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.881 7.027 0.174 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.039 4.134 -0.480 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.561 4.852 0.009 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.434 6.508 -1.760 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.796 6.034 -2.162 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.110 3.621 -2.378 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.372 4.735 -2.867 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.404 5.799 -4.330 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.705 4.202 -4.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.055 4.352 -6.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.742 3.240 -5.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.419 4.788 -5.231 1.00 0.00 H new ATOM 235 N PRO A 17 -2.686 6.576 2.059 1.00 0.00 N ATOM 236 CA PRO A 17 -3.420 6.613 3.329 1.00 0.00 C ATOM 237 C PRO A 17 -3.871 5.228 3.778 1.00 0.00 C ATOM 238 O PRO A 17 -4.188 4.369 2.955 1.00 0.00 O ATOM 239 CB PRO A 17 -4.634 7.495 3.021 1.00 0.00 C ATOM 240 CG PRO A 17 -4.800 7.417 1.542 1.00 0.00 C ATOM 241 CD PRO A 17 -3.415 7.265 0.979 1.00 0.00 C ATOM 0 HA PRO A 17 -2.800 6.990 4.142 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.524 7.136 3.538 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.469 8.522 3.346 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.430 6.572 1.264 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.282 8.315 1.155 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.416 6.682 0.058 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.968 8.231 0.744 1.00 0.00 H new ATOM 249 N ALA A 18 -3.897 5.019 5.090 1.00 0.00 N ATOM 250 CA ALA A 18 -4.309 3.739 5.653 1.00 0.00 C ATOM 251 C ALA A 18 -5.720 3.372 5.206 1.00 0.00 C ATOM 252 O ALA A 18 -6.459 4.214 4.696 1.00 0.00 O ATOM 253 CB ALA A 18 -4.230 3.782 7.172 1.00 0.00 C ATOM 0 H ALA A 18 -3.637 5.720 5.784 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.628 2.972 5.285 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.540 2.820 7.580 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.205 3.992 7.477 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.888 4.565 7.549 1.00 0.00 H new ATOM 259 N GLY A 19 -6.087 2.109 5.398 1.00 0.00 N ATOM 260 CA GLY A 19 -7.408 1.653 5.008 1.00 0.00 C ATOM 261 C GLY A 19 -7.673 1.836 3.525 1.00 0.00 C ATOM 262 O GLY A 19 -8.826 1.849 3.093 1.00 0.00 O ATOM 0 H GLY A 19 -5.493 1.393 5.817 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.516 0.599 5.265 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.160 2.199 5.578 1.00 0.00 H new ATOM 266 N THR A 20 -6.606 1.977 2.744 1.00 0.00 N ATOM 267 CA THR A 20 -6.733 2.159 1.303 1.00 0.00 C ATOM 268 C THR A 20 -6.260 0.916 0.556 1.00 0.00 C ATOM 269 O THR A 20 -5.116 0.487 0.707 1.00 0.00 O ATOM 270 CB THR A 20 -5.929 3.378 0.849 1.00 0.00 C ATOM 271 OG1 THR A 20 -6.340 4.538 1.550 1.00 0.00 O ATOM 272 CG2 THR A 20 -6.062 3.665 -0.631 1.00 0.00 C ATOM 0 H THR A 20 -5.645 1.969 3.085 1.00 0.00 H new ATOM 0 HA THR A 20 -7.786 2.322 1.073 1.00 0.00 H new ATOM 0 HB THR A 20 -4.888 3.134 1.063 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.881 4.578 2.415 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.467 4.542 -0.886 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.707 2.807 -1.201 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.108 3.853 -0.873 1.00 0.00 H new ATOM 280 N THR A 21 -7.148 0.341 -0.249 1.00 0.00 N ATOM 281 CA THR A 21 -6.820 -0.854 -1.019 1.00 0.00 C ATOM 282 C THR A 21 -5.653 -0.589 -1.965 1.00 0.00 C ATOM 283 O THR A 21 -5.408 0.550 -2.361 1.00 0.00 O ATOM 284 CB THR A 21 -8.041 -1.333 -1.809 1.00 0.00 C ATOM 285 OG1 THR A 21 -9.148 -0.474 -1.597 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.473 -2.736 -1.444 1.00 0.00 C ATOM 0 H THR A 21 -8.099 0.683 -0.385 1.00 0.00 H new ATOM 0 HA THR A 21 -6.524 -1.636 -0.320 1.00 0.00 H new ATOM 0 HB THR A 21 -7.731 -1.323 -2.854 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.734 -0.858 -0.912 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.343 -3.015 -2.039 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.658 -3.431 -1.644 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.730 -2.774 -0.385 1.00 0.00 H new ATOM 294 N CYS A 22 -4.936 -1.650 -2.323 1.00 0.00 N ATOM 295 CA CYS A 22 -3.794 -1.532 -3.221 1.00 0.00 C ATOM 296 C CYS A 22 -3.423 -2.889 -3.813 1.00 0.00 C ATOM 297 O CYS A 22 -2.244 -3.231 -3.917 1.00 0.00 O ATOM 298 CB CYS A 22 -2.595 -0.941 -2.478 1.00 0.00 C ATOM 299 SG CYS A 22 -2.069 -1.912 -1.028 1.00 0.00 S ATOM 0 H CYS A 22 -5.126 -2.600 -2.005 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.072 -0.865 -4.037 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.757 -0.858 -3.170 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.843 0.070 -2.155 1.00 0.00 H new ATOM 304 N TRP A 23 -4.435 -3.659 -4.200 1.00 0.00 N ATOM 305 CA TRP A 23 -4.211 -4.978 -4.781 1.00 0.00 C ATOM 306 C TRP A 23 -5.527 -5.615 -5.214 1.00 0.00 C ATOM 307 O TRP A 23 -6.600 -5.222 -4.755 1.00 0.00 O ATOM 308 CB TRP A 23 -3.498 -5.885 -3.776 1.00 0.00 C ATOM 309 CG TRP A 23 -2.793 -7.043 -4.416 1.00 0.00 C ATOM 310 CD1 TRP A 23 -2.201 -7.065 -5.646 1.00 0.00 C ATOM 311 CD2 TRP A 23 -2.607 -8.348 -3.857 1.00 0.00 C ATOM 312 NE1 TRP A 23 -1.658 -8.304 -5.886 1.00 0.00 N ATOM 313 CE2 TRP A 23 -1.894 -9.110 -4.802 1.00 0.00 C ATOM 314 CE3 TRP A 23 -2.974 -8.947 -2.648 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -1.542 -10.438 -4.576 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -2.623 -10.266 -2.425 1.00 0.00 C ATOM 317 CH2 TRP A 23 -1.913 -10.998 -3.385 1.00 0.00 C ATOM 0 H TRP A 23 -5.417 -3.393 -4.122 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.582 -4.857 -5.663 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.775 -5.294 -3.214 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.226 -6.264 -3.059 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.165 -6.230 -6.330 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.160 -8.579 -6.733 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.521 -8.390 -1.902 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.996 -11.005 -5.315 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.901 -10.739 -1.495 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.653 -12.026 -3.180 1.00 0.00 H new ATOM 328 N LYS A 24 -5.436 -6.603 -6.099 1.00 0.00 N ATOM 329 CA LYS A 24 -6.617 -7.299 -6.595 1.00 0.00 C ATOM 330 C LYS A 24 -6.230 -8.629 -7.233 1.00 0.00 C ATOM 331 O LYS A 24 -5.496 -8.665 -8.220 1.00 0.00 O ATOM 332 CB LYS A 24 -7.359 -6.429 -7.611 1.00 0.00 C ATOM 333 CG LYS A 24 -8.301 -5.420 -6.974 1.00 0.00 C ATOM 334 CD LYS A 24 -9.448 -5.063 -7.906 1.00 0.00 C ATOM 335 CE LYS A 24 -9.132 -3.826 -8.730 1.00 0.00 C ATOM 336 NZ LYS A 24 -10.364 -3.188 -9.270 1.00 0.00 N ATOM 0 H LYS A 24 -4.555 -6.940 -6.487 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.276 -7.497 -5.750 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.630 -5.897 -8.223 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.929 -7.073 -8.281 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.699 -5.828 -6.045 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.748 -4.518 -6.714 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.652 -5.902 -8.571 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.352 -4.891 -7.322 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.592 -3.108 -8.113 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.473 -4.098 -9.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.105 -2.348 -9.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.867 -3.865 -9.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.982 -2.905 -8.483 1.00 0.00 H new ATOM 350 N THR A 25 -6.726 -9.722 -6.660 1.00 0.00 N ATOM 351 CA THR A 25 -6.426 -11.054 -7.174 1.00 0.00 C ATOM 352 C THR A 25 -7.694 -11.892 -7.305 1.00 0.00 C ATOM 353 O THR A 25 -7.965 -12.760 -6.474 1.00 0.00 O ATOM 354 CB THR A 25 -5.424 -11.761 -6.261 1.00 0.00 C ATOM 355 OG1 THR A 25 -5.546 -11.297 -4.928 1.00 0.00 O ATOM 356 CG2 THR A 25 -3.984 -11.564 -6.685 1.00 0.00 C ATOM 0 H THR A 25 -7.335 -9.712 -5.842 1.00 0.00 H new ATOM 0 HA THR A 25 -5.988 -10.941 -8.166 1.00 0.00 H new ATOM 0 HB THR A 25 -5.666 -12.821 -6.334 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.898 -11.762 -4.359 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.326 -12.092 -5.995 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.844 -11.957 -7.692 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.744 -10.501 -6.674 1.00 0.00 H new ATOM 364 N SER A 26 -8.464 -11.631 -8.356 1.00 0.00 N ATOM 365 CA SER A 26 -9.701 -12.364 -8.603 1.00 0.00 C ATOM 366 C SER A 26 -10.630 -12.307 -7.394 1.00 0.00 C ATOM 367 O SER A 26 -10.713 -13.259 -6.617 1.00 0.00 O ATOM 368 CB SER A 26 -9.392 -13.821 -8.953 1.00 0.00 C ATOM 369 OG SER A 26 -10.447 -14.402 -9.699 1.00 0.00 O ATOM 0 H SER A 26 -8.253 -10.916 -9.052 1.00 0.00 H new ATOM 0 HA SER A 26 -10.207 -11.891 -9.444 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.466 -13.872 -9.526 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.232 -14.392 -8.038 1.00 0.00 H new ATOM 0 HG SER A 26 -10.224 -15.332 -9.911 1.00 0.00 H new ATOM 375 N VAL A 27 -11.330 -11.187 -7.243 1.00 0.00 N ATOM 376 CA VAL A 27 -12.259 -11.005 -6.131 1.00 0.00 C ATOM 377 C VAL A 27 -11.511 -10.825 -4.816 1.00 0.00 C ATOM 378 O VAL A 27 -12.000 -11.210 -3.753 1.00 0.00 O ATOM 379 CB VAL A 27 -13.227 -12.198 -5.995 1.00 0.00 C ATOM 380 CG1 VAL A 27 -14.402 -11.832 -5.102 1.00 0.00 C ATOM 381 CG2 VAL A 27 -13.711 -12.655 -7.364 1.00 0.00 C ATOM 0 H VAL A 27 -11.272 -10.390 -7.877 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.835 -10.106 -6.350 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.690 -13.026 -5.531 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -15.075 -12.686 -5.017 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -14.036 -11.559 -4.112 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -14.939 -10.988 -5.535 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.393 -13.497 -7.246 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.230 -11.834 -7.859 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -12.857 -12.961 -7.968 1.00 0.00 H new ATOM 391 N SER A 28 -10.322 -10.239 -4.895 1.00 0.00 N ATOM 392 CA SER A 28 -9.505 -10.007 -3.710 1.00 0.00 C ATOM 393 C SER A 28 -9.018 -8.563 -3.663 1.00 0.00 C ATOM 394 O SER A 28 -9.158 -7.819 -4.633 1.00 0.00 O ATOM 395 CB SER A 28 -8.312 -10.964 -3.695 1.00 0.00 C ATOM 396 OG SER A 28 -8.050 -11.432 -2.384 1.00 0.00 O ATOM 0 H SER A 28 -9.902 -9.916 -5.767 1.00 0.00 H new ATOM 0 HA SER A 28 -10.120 -10.192 -2.829 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.512 -11.810 -4.353 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.430 -10.457 -4.086 1.00 0.00 H new ATOM 0 HG SER A 28 -7.284 -12.043 -2.402 1.00 0.00 H new ATOM 402 N SER A 29 -8.447 -8.171 -2.528 1.00 0.00 N ATOM 403 CA SER A 29 -7.940 -6.814 -2.358 1.00 0.00 C ATOM 404 C SER A 29 -7.273 -6.647 -0.996 1.00 0.00 C ATOM 405 O SER A 29 -7.781 -7.123 0.019 1.00 0.00 O ATOM 406 CB SER A 29 -9.077 -5.801 -2.510 1.00 0.00 C ATOM 407 OG SER A 29 -9.804 -5.663 -1.301 1.00 0.00 O ATOM 0 H SER A 29 -8.324 -8.773 -1.714 1.00 0.00 H new ATOM 0 HA SER A 29 -7.194 -6.632 -3.131 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.669 -4.834 -2.805 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.748 -6.120 -3.307 1.00 0.00 H new ATOM 0 HG SER A 29 -10.523 -5.009 -1.425 1.00 0.00 H new ATOM 413 N HIS A 30 -6.132 -5.966 -0.983 1.00 0.00 N ATOM 414 CA HIS A 30 -5.394 -5.733 0.253 1.00 0.00 C ATOM 415 C HIS A 30 -5.397 -4.251 0.614 1.00 0.00 C ATOM 416 O HIS A 30 -5.151 -3.394 -0.235 1.00 0.00 O ATOM 417 CB HIS A 30 -3.955 -6.233 0.115 1.00 0.00 C ATOM 418 CG HIS A 30 -3.786 -7.675 0.480 1.00 0.00 C ATOM 419 ND1 HIS A 30 -2.650 -8.171 1.086 1.00 0.00 N ATOM 420 CD2 HIS A 30 -4.617 -8.733 0.323 1.00 0.00 C ATOM 421 CE1 HIS A 30 -2.790 -9.469 1.284 1.00 0.00 C ATOM 422 NE2 HIS A 30 -3.975 -9.835 0.831 1.00 0.00 N ATOM 0 H HIS A 30 -5.698 -5.566 -1.815 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.887 -6.286 1.052 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.625 -6.086 -0.913 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.306 -5.628 0.748 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -1.830 -7.621 1.341 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.602 -8.713 -0.120 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.059 -10.121 1.739 1.00 0.00 H new ATOM 431 N TYR A 31 -5.680 -3.955 1.879 1.00 0.00 N ATOM 432 CA TYR A 31 -5.718 -2.576 2.351 1.00 0.00 C ATOM 433 C TYR A 31 -4.455 -2.231 3.134 1.00 0.00 C ATOM 434 O TYR A 31 -3.951 -3.044 3.908 1.00 0.00 O ATOM 435 CB TYR A 31 -6.952 -2.349 3.225 1.00 0.00 C ATOM 436 CG TYR A 31 -8.250 -2.338 2.451 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.670 -1.197 1.779 1.00 0.00 C ATOM 438 CD2 TYR A 31 -9.055 -3.468 2.391 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.857 -1.182 1.070 1.00 0.00 C ATOM 440 CE2 TYR A 31 -10.243 -3.462 1.684 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.639 -2.317 1.026 1.00 0.00 C ATOM 442 OH TYR A 31 -11.820 -2.307 0.321 1.00 0.00 O ATOM 0 H TYR A 31 -5.886 -4.652 2.595 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.772 -1.923 1.480 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.998 -3.130 3.984 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.845 -1.400 3.751 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.059 -0.307 1.811 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.748 -4.367 2.905 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.170 -0.287 0.554 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.858 -4.349 1.647 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.249 -3.185 0.390 1.00 0.00 H new ATOM 452 N CYS A 32 -3.951 -1.019 2.927 1.00 0.00 N ATOM 453 CA CYS A 32 -2.748 -0.563 3.614 1.00 0.00 C ATOM 454 C CYS A 32 -3.080 -0.073 5.019 1.00 0.00 C ATOM 455 O CYS A 32 -4.214 0.316 5.299 1.00 0.00 O ATOM 456 CB CYS A 32 -2.074 0.556 2.818 1.00 0.00 C ATOM 457 SG CYS A 32 -0.939 -0.034 1.520 1.00 0.00 S ATOM 0 H CYS A 32 -4.357 -0.335 2.289 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.062 -1.406 3.694 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.844 1.175 2.358 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.521 1.195 3.507 1.00 0.00 H new ATOM 462 N THR A 33 -2.085 -0.093 5.899 1.00 0.00 N ATOM 463 CA THR A 33 -2.274 0.350 7.276 1.00 0.00 C ATOM 464 C THR A 33 -1.570 1.682 7.526 1.00 0.00 C ATOM 465 O THR A 33 -1.277 2.033 8.669 1.00 0.00 O ATOM 466 CB THR A 33 -1.750 -0.706 8.249 1.00 0.00 C ATOM 467 OG1 THR A 33 -1.821 -0.238 9.584 1.00 0.00 O ATOM 468 CG2 THR A 33 -0.317 -1.110 7.979 1.00 0.00 C ATOM 0 H THR A 33 -1.140 -0.411 5.684 1.00 0.00 H new ATOM 0 HA THR A 33 -3.342 0.490 7.440 1.00 0.00 H new ATOM 0 HB THR A 33 -2.389 -1.576 8.102 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.369 0.629 9.651 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.008 -1.862 8.705 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.239 -1.523 6.973 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.329 -0.236 8.064 1.00 0.00 H new ATOM 476 N GLY A 34 -1.303 2.422 6.452 1.00 0.00 N ATOM 477 CA GLY A 34 -0.638 3.707 6.581 1.00 0.00 C ATOM 478 C GLY A 34 0.652 3.621 7.376 1.00 0.00 C ATOM 479 O GLY A 34 1.066 4.595 8.005 1.00 0.00 O ATOM 0 H GLY A 34 -1.535 2.154 5.496 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.423 4.101 5.588 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.312 4.414 7.065 1.00 0.00 H new ATOM 483 N ARG A 35 1.286 2.454 7.350 1.00 0.00 N ATOM 484 CA ARG A 35 2.534 2.246 8.074 1.00 0.00 C ATOM 485 C ARG A 35 3.729 2.294 7.127 1.00 0.00 C ATOM 486 O ARG A 35 4.811 2.749 7.499 1.00 0.00 O ATOM 487 CB ARG A 35 2.503 0.905 8.812 1.00 0.00 C ATOM 488 CG ARG A 35 2.320 1.043 10.315 1.00 0.00 C ATOM 489 CD ARG A 35 1.033 1.776 10.656 1.00 0.00 C ATOM 490 NE ARG A 35 1.204 2.688 11.784 1.00 0.00 N ATOM 491 CZ ARG A 35 0.194 3.228 12.461 1.00 0.00 C ATOM 492 NH1 ARG A 35 -1.061 2.951 12.128 1.00 0.00 N ATOM 493 NH2 ARG A 35 0.438 4.048 13.474 1.00 0.00 N ATOM 0 H ARG A 35 0.956 1.638 6.835 1.00 0.00 H new ATOM 0 HA ARG A 35 2.641 3.050 8.802 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.693 0.297 8.410 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.432 0.369 8.615 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.309 0.054 10.773 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.169 1.581 10.738 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.694 2.337 9.785 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.254 1.051 10.891 1.00 0.00 H new ATOM 0 HE ARG A 35 2.154 2.925 12.070 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.255 2.321 11.349 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.831 3.368 12.651 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.400 4.265 13.734 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.336 4.462 13.993 1.00 0.00 H new ATOM 507 N SER A 36 3.526 1.822 5.902 1.00 0.00 N ATOM 508 CA SER A 36 4.588 1.812 4.902 1.00 0.00 C ATOM 509 C SER A 36 4.009 1.825 3.491 1.00 0.00 C ATOM 510 O SER A 36 2.798 1.705 3.305 1.00 0.00 O ATOM 511 CB SER A 36 5.479 0.582 5.088 1.00 0.00 C ATOM 512 OG SER A 36 6.737 0.764 4.461 1.00 0.00 O ATOM 0 H SER A 36 2.637 1.442 5.577 1.00 0.00 H new ATOM 0 HA SER A 36 5.188 2.712 5.037 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.623 0.391 6.151 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.985 -0.295 4.671 1.00 0.00 H new ATOM 0 HG SER A 36 7.288 -0.035 4.596 1.00 0.00 H new ATOM 518 N CYS A 37 4.882 1.973 2.501 1.00 0.00 N ATOM 519 CA CYS A 37 4.459 2.003 1.106 1.00 0.00 C ATOM 520 C CYS A 37 4.053 0.612 0.629 1.00 0.00 C ATOM 521 O CYS A 37 3.194 0.469 -0.240 1.00 0.00 O ATOM 522 CB CYS A 37 5.581 2.551 0.222 1.00 0.00 C ATOM 523 SG CYS A 37 5.519 4.355 -0.025 1.00 0.00 S ATOM 0 H CYS A 37 5.888 2.074 2.639 1.00 0.00 H new ATOM 0 HA CYS A 37 3.593 2.660 1.030 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.541 2.289 0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.536 2.060 -0.750 1.00 0.00 H new ATOM 528 N GLU A 38 4.677 -0.411 1.204 1.00 0.00 N ATOM 529 CA GLU A 38 4.380 -1.791 0.837 1.00 0.00 C ATOM 530 C GLU A 38 2.952 -2.161 1.226 1.00 0.00 C ATOM 531 O GLU A 38 2.363 -1.551 2.118 1.00 0.00 O ATOM 532 CB GLU A 38 5.368 -2.744 1.511 1.00 0.00 C ATOM 533 CG GLU A 38 5.692 -3.974 0.678 1.00 0.00 C ATOM 534 CD GLU A 38 4.942 -5.207 1.143 1.00 0.00 C ATOM 535 OE1 GLU A 38 3.784 -5.395 0.713 1.00 0.00 O ATOM 536 OE2 GLU A 38 5.512 -5.984 1.936 1.00 0.00 O ATOM 0 H GLU A 38 5.391 -0.311 1.925 1.00 0.00 H new ATOM 0 HA GLU A 38 4.479 -1.883 -0.245 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.292 -2.206 1.723 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.957 -3.062 2.469 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.447 -3.776 -0.366 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.764 -4.167 0.723 1.00 0.00 H new ATOM 543 N CYS A 39 2.402 -3.165 0.551 1.00 0.00 N ATOM 544 CA CYS A 39 1.043 -3.617 0.827 1.00 0.00 C ATOM 545 C CYS A 39 1.053 -4.938 1.592 1.00 0.00 C ATOM 546 O CYS A 39 1.010 -6.012 0.992 1.00 0.00 O ATOM 547 CB CYS A 39 0.262 -3.776 -0.479 1.00 0.00 C ATOM 548 SG CYS A 39 -0.084 -2.205 -1.335 1.00 0.00 S ATOM 0 H CYS A 39 2.876 -3.681 -0.190 1.00 0.00 H new ATOM 0 HA CYS A 39 0.554 -2.864 1.446 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.824 -4.426 -1.149 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.682 -4.277 -0.266 1.00 0.00 H new ATOM 553 N PRO A 40 1.110 -4.876 2.933 1.00 0.00 N ATOM 554 CA PRO A 40 1.126 -6.074 3.779 1.00 0.00 C ATOM 555 C PRO A 40 -0.206 -6.817 3.755 1.00 0.00 C ATOM 556 O PRO A 40 -1.189 -6.331 3.195 1.00 0.00 O ATOM 557 CB PRO A 40 1.405 -5.521 5.178 1.00 0.00 C ATOM 558 CG PRO A 40 0.918 -4.114 5.134 1.00 0.00 C ATOM 559 CD PRO A 40 1.164 -3.636 3.730 1.00 0.00 C ATOM 0 HA PRO A 40 1.864 -6.801 3.440 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.883 -6.097 5.942 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.468 -5.565 5.416 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.141 -4.059 5.385 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.449 -3.494 5.856 1.00 0.00 H new ATOM 0 HD2 PRO A 40 0.407 -2.920 3.411 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.131 -3.141 3.638 1.00 0.00 H new ATOM 567 N SER A 41 -0.231 -7.996 4.367 1.00 0.00 N ATOM 568 CA SER A 41 -1.442 -8.807 4.416 1.00 0.00 C ATOM 569 C SER A 41 -2.320 -8.401 5.597 1.00 0.00 C ATOM 570 O SER A 41 -2.646 -9.223 6.454 1.00 0.00 O ATOM 571 CB SER A 41 -1.084 -10.291 4.514 1.00 0.00 C ATOM 572 OG SER A 41 0.221 -10.535 4.016 1.00 0.00 O ATOM 0 H SER A 41 0.574 -8.411 4.836 1.00 0.00 H new ATOM 0 HA SER A 41 -2.002 -8.638 3.496 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.147 -10.616 5.553 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.808 -10.881 3.951 1.00 0.00 H new ATOM 0 HG SER A 41 0.427 -11.490 4.091 1.00 0.00 H new ATOM 578 N TYR A 42 -2.700 -7.128 5.635 1.00 0.00 N ATOM 579 CA TYR A 42 -3.540 -6.613 6.710 1.00 0.00 C ATOM 580 C TYR A 42 -4.826 -6.006 6.152 1.00 0.00 C ATOM 581 O TYR A 42 -4.941 -4.788 6.021 1.00 0.00 O ATOM 582 CB TYR A 42 -2.779 -5.564 7.523 1.00 0.00 C ATOM 583 CG TYR A 42 -1.948 -6.150 8.642 1.00 0.00 C ATOM 584 CD1 TYR A 42 -2.393 -6.111 9.957 1.00 0.00 C ATOM 585 CD2 TYR A 42 -0.718 -6.743 8.383 1.00 0.00 C ATOM 586 CE1 TYR A 42 -1.637 -6.645 10.983 1.00 0.00 C ATOM 587 CE2 TYR A 42 0.043 -7.280 9.403 1.00 0.00 C ATOM 588 CZ TYR A 42 -0.420 -7.229 10.701 1.00 0.00 C ATOM 589 OH TYR A 42 0.336 -7.762 11.719 1.00 0.00 O ATOM 0 H TYR A 42 -2.440 -6.434 4.934 1.00 0.00 H new ATOM 0 HA TYR A 42 -3.804 -7.446 7.362 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -2.128 -5.001 6.855 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -3.492 -4.856 7.944 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -3.346 -5.656 10.182 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -0.351 -6.785 7.368 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -1.997 -6.605 12.000 1.00 0.00 H new ATOM 0 HE2 TYR A 42 0.997 -7.738 9.185 1.00 0.00 H new ATOM 0 HH TYR A 42 1.164 -8.135 11.351 1.00 0.00 H new ATOM 599 N PRO A 43 -5.813 -6.854 5.815 1.00 0.00 N ATOM 600 CA PRO A 43 -7.095 -6.396 5.269 1.00 0.00 C ATOM 601 C PRO A 43 -7.941 -5.671 6.310 1.00 0.00 C ATOM 602 O PRO A 43 -7.463 -5.343 7.396 1.00 0.00 O ATOM 603 CB PRO A 43 -7.779 -7.692 4.832 1.00 0.00 C ATOM 604 CG PRO A 43 -7.179 -8.747 5.695 1.00 0.00 C ATOM 605 CD PRO A 43 -5.758 -8.323 5.940 1.00 0.00 C ATOM 0 HA PRO A 43 -6.960 -5.677 4.461 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.859 -7.635 4.969 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.602 -7.896 3.776 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.725 -8.841 6.633 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.217 -9.720 5.205 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.412 -8.630 6.927 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.076 -8.763 5.212 1.00 0.00 H new ATOM 613 N GLY A 44 -9.202 -5.423 5.971 1.00 0.00 N ATOM 614 CA GLY A 44 -10.096 -4.739 6.887 1.00 0.00 C ATOM 615 C GLY A 44 -11.529 -4.720 6.393 1.00 0.00 C ATOM 616 O GLY A 44 -12.136 -5.806 6.289 1.00 0.00 O ATOM 617 OXT GLY A 44 -12.045 -3.618 6.111 1.00 0.00 O ATOM 0 H GLY A 44 -9.621 -5.684 5.078 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -10.057 -5.228 7.861 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -9.751 -3.715 7.030 1.00 0.00 H new