USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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 10 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.307) USER MOD Single : A 11 THR OG1 : rot 14:sc= 0.471! USER MOD Single : A 12 GLN : amide:sc= -0.0526 X(o=-0.053,f=-0.28) USER MOD Single : A 13 MET CE :methyl -172:sc= 0 (180deg=-0.0295) USER MOD Single : A 15 TYR OH : rot -103:sc= 0.0285 USER MOD Single : A 16 GLN : amide:sc= -0.0416 K(o=-0.042,f=-0.64) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.16 X(o=-0.16,f=-0.075) USER MOD Single : A 19 GLN : amide:sc= 0.277 K(o=0.28,f=-8.7!) USER MOD Single : A 20 SER OG : rot 26:sc= 0.257! USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.027 K(o=-0.027,f=-0.89) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.363 X(o=-0.36,f=-0.055) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.0876 K(o=-0.088,f=0.64) USER MOD Single : A 44 HIS : no HE2:sc= -5.97! C(o=-6!,f=-3.8!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 4 9.627 0.859 1.632 1.00 0.00 N ATOM 53 CA VAL A 4 10.289 1.827 2.531 1.00 0.00 C ATOM 54 C VAL A 4 9.457 3.100 2.630 1.00 0.00 C ATOM 55 O VAL A 4 9.657 3.916 3.506 1.00 0.00 O ATOM 56 CB VAL A 4 11.660 2.177 1.936 1.00 0.00 C ATOM 57 CG1 VAL A 4 12.752 1.430 2.704 1.00 0.00 C ATOM 58 CG2 VAL A 4 11.697 1.749 0.467 1.00 0.00 C ATOM 0 HA VAL A 4 10.397 1.391 3.524 1.00 0.00 H new ATOM 0 HB VAL A 4 11.827 3.251 2.012 1.00 0.00 H new ATOM 0 HG11 VAL A 4 13.727 1.677 2.283 1.00 0.00 H new ATOM 0 HG12 VAL A 4 12.725 1.724 3.753 1.00 0.00 H new ATOM 0 HG13 VAL A 4 12.584 0.356 2.624 1.00 0.00 H new ATOM 0 HG21 VAL A 4 12.669 1.996 0.040 1.00 0.00 H new ATOM 0 HG22 VAL A 4 11.532 0.674 0.397 1.00 0.00 H new ATOM 0 HG23 VAL A 4 10.916 2.272 -0.084 1.00 0.00 H new ATOM 68 N ILE A 5 8.535 3.236 1.715 1.00 0.00 N ATOM 69 CA ILE A 5 7.666 4.431 1.710 1.00 0.00 C ATOM 70 C ILE A 5 6.347 4.147 2.436 1.00 0.00 C ATOM 71 O ILE A 5 6.222 3.161 3.134 1.00 0.00 O ATOM 72 CB ILE A 5 7.372 4.775 0.257 1.00 0.00 C ATOM 73 CG1 ILE A 5 7.030 3.501 -0.506 1.00 0.00 C ATOM 74 CG2 ILE A 5 8.634 5.396 -0.363 1.00 0.00 C ATOM 75 CD1 ILE A 5 5.973 3.808 -1.572 1.00 0.00 C ATOM 0 H ILE A 5 8.351 2.563 0.970 1.00 0.00 H new ATOM 0 HA ILE A 5 8.165 5.254 2.222 1.00 0.00 H new ATOM 0 HB ILE A 5 6.536 5.472 0.203 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.926 3.094 -0.975 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.657 2.742 0.182 1.00 0.00 H new ATOM 0 HG21 ILE A 5 8.441 5.649 -1.405 1.00 0.00 H new ATOM 0 HG22 ILE A 5 8.902 6.299 0.186 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.455 4.681 -0.309 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.730 2.896 -2.117 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.074 4.195 -1.092 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.362 4.552 -2.267 1.00 0.00 H new ATOM 87 N CYS A 6 5.388 5.022 2.260 1.00 0.00 N ATOM 88 CA CYS A 6 4.076 4.822 2.931 1.00 0.00 C ATOM 89 C CYS A 6 2.956 5.444 2.094 1.00 0.00 C ATOM 90 O CYS A 6 2.925 6.643 1.902 1.00 0.00 O ATOM 91 CB CYS A 6 4.128 5.530 4.293 1.00 0.00 C ATOM 92 SG CYS A 6 4.206 4.500 5.776 1.00 0.00 S ATOM 0 H CYS A 6 5.460 5.860 1.683 1.00 0.00 H new ATOM 0 HA CYS A 6 3.880 3.756 3.049 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.997 6.187 4.296 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.247 6.167 4.373 1.00 0.00 H new ATOM 97 N ARG A 7 2.053 4.623 1.612 1.00 0.00 N ATOM 98 CA ARG A 7 0.942 5.163 0.788 1.00 0.00 C ATOM 99 C ARG A 7 -0.322 5.424 1.601 1.00 0.00 C ATOM 100 O ARG A 7 -0.923 4.512 2.135 1.00 0.00 O ATOM 101 CB ARG A 7 0.617 4.126 -0.284 1.00 0.00 C ATOM 102 CG ARG A 7 -0.400 4.719 -1.265 1.00 0.00 C ATOM 103 CD ARG A 7 -0.531 3.793 -2.475 1.00 0.00 C ATOM 104 NE ARG A 7 -1.971 3.491 -2.699 1.00 0.00 N ATOM 105 CZ ARG A 7 -2.310 2.340 -3.209 1.00 0.00 C ATOM 106 NH1 ARG A 7 -1.413 1.652 -3.858 1.00 0.00 N ATOM 107 NH2 ARG A 7 -3.534 1.915 -3.053 1.00 0.00 N ATOM 0 H ARG A 7 2.042 3.613 1.755 1.00 0.00 H new ATOM 0 HA ARG A 7 1.263 6.116 0.367 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.525 3.836 -0.813 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.214 3.224 0.176 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.367 4.838 -0.777 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.080 5.711 -1.584 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.103 4.266 -3.359 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.025 2.871 -2.306 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.685 4.177 -2.456 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.466 2.016 -3.959 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.658 0.749 -4.264 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.209 2.481 -2.539 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.816 1.017 -3.446 1.00 0.00 H new ATOM 121 N ASP A 8 -0.700 6.679 1.672 1.00 0.00 N ATOM 122 CA ASP A 8 -1.920 7.047 2.434 1.00 0.00 C ATOM 123 C ASP A 8 -3.078 7.332 1.474 1.00 0.00 C ATOM 124 O ASP A 8 -2.979 8.198 0.619 1.00 0.00 O ATOM 125 CB ASP A 8 -1.624 8.311 3.239 1.00 0.00 C ATOM 126 CG ASP A 8 -2.731 8.522 4.259 1.00 0.00 C ATOM 127 OD1 ASP A 8 -2.649 7.879 5.292 1.00 0.00 O ATOM 128 OD2 ASP A 8 -3.598 9.315 3.949 1.00 0.00 O ATOM 0 H ASP A 8 -0.211 7.459 1.233 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.198 6.224 3.093 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.661 8.219 3.742 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.556 9.172 2.575 1.00 0.00 H new ATOM 133 N GLU A 9 -4.157 6.599 1.634 1.00 0.00 N ATOM 134 CA GLU A 9 -5.329 6.806 0.744 1.00 0.00 C ATOM 135 C GLU A 9 -6.246 7.912 1.251 1.00 0.00 C ATOM 136 O GLU A 9 -7.251 8.209 0.636 1.00 0.00 O ATOM 137 CB GLU A 9 -6.127 5.500 0.698 1.00 0.00 C ATOM 138 CG GLU A 9 -6.739 5.236 2.075 1.00 0.00 C ATOM 139 CD GLU A 9 -7.233 3.789 2.136 1.00 0.00 C ATOM 140 OE1 GLU A 9 -7.504 3.264 1.069 1.00 0.00 O ATOM 141 OE2 GLU A 9 -7.310 3.292 3.247 1.00 0.00 O ATOM 0 H GLU A 9 -4.269 5.872 2.341 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.964 7.097 -0.241 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -6.912 5.566 -0.056 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.478 4.673 0.411 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.999 5.414 2.855 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.565 5.923 2.257 1.00 0.00 H new ATOM 148 N LYS A 10 -5.901 8.501 2.355 1.00 0.00 N ATOM 149 CA LYS A 10 -6.764 9.582 2.882 1.00 0.00 C ATOM 150 C LYS A 10 -6.426 10.890 2.201 1.00 0.00 C ATOM 151 O LYS A 10 -7.151 11.860 2.299 1.00 0.00 O ATOM 152 CB LYS A 10 -6.517 9.716 4.390 1.00 0.00 C ATOM 153 CG LYS A 10 -7.824 9.442 5.141 1.00 0.00 C ATOM 154 CD LYS A 10 -8.196 7.962 4.980 1.00 0.00 C ATOM 155 CE LYS A 10 -9.681 7.850 4.618 1.00 0.00 C ATOM 156 NZ LYS A 10 -10.527 8.494 5.664 1.00 0.00 N ATOM 0 H LYS A 10 -5.071 8.285 2.908 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.810 9.342 2.691 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.747 9.014 4.708 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.152 10.716 4.623 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.710 9.688 6.197 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.621 10.075 4.751 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.585 7.504 4.202 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.993 7.421 5.905 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.862 8.324 3.653 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.957 6.801 4.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.481 8.082 5.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.103 8.334 6.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.587 9.516 5.481 1.00 0.00 H new ATOM 170 N THR A 11 -5.322 10.885 1.518 1.00 0.00 N ATOM 171 CA THR A 11 -4.889 12.105 0.806 1.00 0.00 C ATOM 172 C THR A 11 -4.282 11.712 -0.526 1.00 0.00 C ATOM 173 O THR A 11 -4.100 12.534 -1.403 1.00 0.00 O ATOM 174 CB THR A 11 -3.842 12.836 1.652 1.00 0.00 C ATOM 175 OG1 THR A 11 -3.048 13.550 0.727 1.00 0.00 O ATOM 176 CG2 THR A 11 -2.876 11.848 2.312 1.00 0.00 C ATOM 0 H THR A 11 -4.699 10.083 1.423 1.00 0.00 H new ATOM 0 HA THR A 11 -5.743 12.761 0.638 1.00 0.00 H new ATOM 0 HB THR A 11 -4.340 13.439 2.411 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.496 13.567 -0.144 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.144 12.396 2.906 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.434 11.170 2.958 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.361 11.273 1.542 1.00 0.00 H new ATOM 184 N GLN A 12 -3.974 10.444 -0.649 1.00 0.00 N ATOM 185 CA GLN A 12 -3.383 9.950 -1.895 1.00 0.00 C ATOM 186 C GLN A 12 -1.977 10.481 -2.050 1.00 0.00 C ATOM 187 O GLN A 12 -1.576 10.904 -3.117 1.00 0.00 O ATOM 188 CB GLN A 12 -4.263 10.420 -3.071 1.00 0.00 C ATOM 189 CG GLN A 12 -4.415 9.271 -4.058 1.00 0.00 C ATOM 190 CD GLN A 12 -5.465 8.289 -3.529 1.00 0.00 C ATOM 191 OE1 GLN A 12 -6.575 8.665 -3.208 1.00 0.00 O ATOM 192 NE2 GLN A 12 -5.155 7.026 -3.420 1.00 0.00 N ATOM 0 H GLN A 12 -4.114 9.739 0.074 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.335 8.861 -1.879 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.240 10.738 -2.708 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.810 11.282 -3.561 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.715 9.652 -5.034 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.460 8.763 -4.193 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.225 6.704 -3.688 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.843 6.361 -3.067 1.00 0.00 H new ATOM 201 N MET A 13 -1.245 10.436 -0.968 1.00 0.00 N ATOM 202 CA MET A 13 0.150 10.931 -1.005 1.00 0.00 C ATOM 203 C MET A 13 1.106 9.912 -0.403 1.00 0.00 C ATOM 204 O MET A 13 0.790 9.263 0.575 1.00 0.00 O ATOM 205 CB MET A 13 0.223 12.230 -0.184 1.00 0.00 C ATOM 206 CG MET A 13 1.620 12.846 -0.328 1.00 0.00 C ATOM 207 SD MET A 13 1.723 14.528 -0.990 1.00 0.00 S ATOM 208 CE MET A 13 1.087 14.171 -2.648 1.00 0.00 C ATOM 0 H MET A 13 -1.557 10.078 -0.066 1.00 0.00 H new ATOM 0 HA MET A 13 0.439 11.104 -2.042 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.534 12.934 -0.529 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.011 12.023 0.865 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.094 12.841 0.654 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.211 12.194 -0.971 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.198 15.053 -3.278 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.647 13.342 -3.082 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.033 13.902 -2.583 1.00 0.00 H new ATOM 218 N ILE A 14 2.257 9.787 -0.999 1.00 0.00 N ATOM 219 CA ILE A 14 3.245 8.818 -0.476 1.00 0.00 C ATOM 220 C ILE A 14 4.143 9.478 0.561 1.00 0.00 C ATOM 221 O ILE A 14 4.265 10.686 0.595 1.00 0.00 O ATOM 222 CB ILE A 14 4.123 8.346 -1.625 1.00 0.00 C ATOM 223 CG1 ILE A 14 3.263 7.696 -2.728 1.00 0.00 C ATOM 224 CG2 ILE A 14 5.147 7.330 -1.077 1.00 0.00 C ATOM 225 CD1 ILE A 14 2.896 6.234 -2.384 1.00 0.00 C ATOM 0 H ILE A 14 2.552 10.313 -1.822 1.00 0.00 H new ATOM 0 HA ILE A 14 2.711 7.985 -0.018 1.00 0.00 H new ATOM 0 HB ILE A 14 4.644 9.197 -2.062 1.00 0.00 H new ATOM 0 HG12 ILE A 14 2.351 8.276 -2.867 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.805 7.722 -3.674 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.785 6.982 -1.890 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.761 7.808 -0.313 1.00 0.00 H new ATOM 0 HG23 ILE A 14 4.620 6.482 -0.640 1.00 0.00 H new ATOM 0 HD11 ILE A 14 2.290 5.813 -3.186 1.00 0.00 H new ATOM 0 HD12 ILE A 14 3.807 5.647 -2.271 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.331 6.210 -1.452 1.00 0.00 H new ATOM 237 N TYR A 15 4.753 8.676 1.389 1.00 0.00 N ATOM 238 CA TYR A 15 5.648 9.241 2.427 1.00 0.00 C ATOM 239 C TYR A 15 6.864 8.342 2.617 1.00 0.00 C ATOM 240 O TYR A 15 6.803 7.155 2.366 1.00 0.00 O ATOM 241 CB TYR A 15 4.866 9.338 3.746 1.00 0.00 C ATOM 242 CG TYR A 15 3.717 10.328 3.576 1.00 0.00 C ATOM 243 CD1 TYR A 15 3.947 11.687 3.627 1.00 0.00 C ATOM 244 CD2 TYR A 15 2.431 9.876 3.366 1.00 0.00 C ATOM 245 CE1 TYR A 15 2.907 12.580 3.472 1.00 0.00 C ATOM 246 CE2 TYR A 15 1.391 10.767 3.211 1.00 0.00 C ATOM 247 CZ TYR A 15 1.621 12.127 3.263 1.00 0.00 C ATOM 248 OH TYR A 15 0.579 13.018 3.111 1.00 0.00 O ATOM 0 H TYR A 15 4.669 7.659 1.389 1.00 0.00 H new ATOM 0 HA TYR A 15 5.991 10.229 2.119 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.479 8.358 4.026 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.526 9.663 4.551 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.949 12.055 3.790 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.237 8.814 3.323 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.101 13.642 3.515 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.389 10.398 3.048 1.00 0.00 H new ATOM 0 HH TYR A 15 0.055 13.053 3.939 1.00 0.00 H new ATOM 258 N GLN A 16 7.948 8.919 3.055 1.00 0.00 N ATOM 259 CA GLN A 16 9.168 8.108 3.257 1.00 0.00 C ATOM 260 C GLN A 16 9.172 7.420 4.613 1.00 0.00 C ATOM 261 O GLN A 16 8.192 7.437 5.333 1.00 0.00 O ATOM 262 CB GLN A 16 10.370 9.041 3.169 1.00 0.00 C ATOM 263 CG GLN A 16 10.563 9.449 1.709 1.00 0.00 C ATOM 264 CD GLN A 16 11.391 8.381 0.988 1.00 0.00 C ATOM 265 OE1 GLN A 16 12.386 7.904 1.495 1.00 0.00 O ATOM 266 NE2 GLN A 16 11.015 7.981 -0.197 1.00 0.00 N ATOM 0 H GLN A 16 8.037 9.910 3.279 1.00 0.00 H new ATOM 0 HA GLN A 16 9.205 7.332 2.493 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.211 9.922 3.791 1.00 0.00 H new ATOM 0 HB3 GLN A 16 11.264 8.543 3.544 1.00 0.00 H new ATOM 0 HG2 GLN A 16 9.595 9.565 1.221 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.066 10.414 1.653 1.00 0.00 H new ATOM 0 HE21 GLN A 16 10.180 8.378 -0.628 1.00 0.00 H new ATOM 0 HE22 GLN A 16 11.556 7.272 -0.691 1.00 0.00 H new ATOM 275 N GLN A 17 10.283 6.826 4.927 1.00 0.00 N ATOM 276 CA GLN A 17 10.408 6.116 6.228 1.00 0.00 C ATOM 277 C GLN A 17 10.535 7.089 7.394 1.00 0.00 C ATOM 278 O GLN A 17 11.191 8.107 7.288 1.00 0.00 O ATOM 279 CB GLN A 17 11.679 5.251 6.184 1.00 0.00 C ATOM 280 CG GLN A 17 11.717 4.354 7.424 1.00 0.00 C ATOM 281 CD GLN A 17 12.830 3.314 7.267 1.00 0.00 C ATOM 282 OE1 GLN A 17 12.637 2.265 6.685 1.00 0.00 O ATOM 283 NE2 GLN A 17 14.008 3.564 7.772 1.00 0.00 N ATOM 0 H GLN A 17 11.115 6.800 4.338 1.00 0.00 H new ATOM 0 HA GLN A 17 9.511 5.515 6.378 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.689 4.643 5.279 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.565 5.885 6.151 1.00 0.00 H new ATOM 0 HG2 GLN A 17 11.890 4.956 8.316 1.00 0.00 H new ATOM 0 HG3 GLN A 17 10.756 3.857 7.556 1.00 0.00 H new ATOM 0 HE21 GLN A 17 14.177 4.443 8.262 1.00 0.00 H new ATOM 0 HE22 GLN A 17 14.759 2.881 7.677 1.00 0.00 H new ATOM 292 N HIS A 18 9.900 6.758 8.489 1.00 0.00 N ATOM 293 CA HIS A 18 9.972 7.647 9.674 1.00 0.00 C ATOM 294 C HIS A 18 9.546 9.063 9.316 1.00 0.00 C ATOM 295 O HIS A 18 9.881 10.011 9.999 1.00 0.00 O ATOM 296 CB HIS A 18 11.423 7.658 10.182 1.00 0.00 C ATOM 297 CG HIS A 18 11.481 7.033 11.582 1.00 0.00 C ATOM 298 ND1 HIS A 18 12.209 7.435 12.513 1.00 0.00 N ATOM 299 CD2 HIS A 18 10.794 5.947 12.098 1.00 0.00 C ATOM 300 CE1 HIS A 18 12.064 6.730 13.557 1.00 0.00 C ATOM 301 NE2 HIS A 18 11.177 5.749 13.389 1.00 0.00 N ATOM 0 H HIS A 18 9.339 5.914 8.608 1.00 0.00 H new ATOM 0 HA HIS A 18 9.297 7.276 10.446 1.00 0.00 H new ATOM 0 HB2 HIS A 18 12.063 7.102 9.497 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.801 8.680 10.213 1.00 0.00 H new ATOM 0 HD2 HIS A 18 10.070 5.352 11.562 1.00 0.00 H new ATOM 0 HE1 HIS A 18 12.599 6.905 14.479 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.867 5.038 14.052 1.00 0.00 H new ATOM 309 N GLN A 19 8.804 9.180 8.250 1.00 0.00 N ATOM 310 CA GLN A 19 8.342 10.521 7.826 1.00 0.00 C ATOM 311 C GLN A 19 6.969 10.810 8.420 1.00 0.00 C ATOM 312 O GLN A 19 6.046 10.039 8.254 1.00 0.00 O ATOM 313 CB GLN A 19 8.246 10.535 6.294 1.00 0.00 C ATOM 314 CG GLN A 19 8.477 11.961 5.795 1.00 0.00 C ATOM 315 CD GLN A 19 8.157 12.035 4.301 1.00 0.00 C ATOM 316 OE1 GLN A 19 7.212 11.439 3.826 1.00 0.00 O ATOM 317 NE2 GLN A 19 8.920 12.757 3.528 1.00 0.00 N ATOM 0 H GLN A 19 8.501 8.406 7.659 1.00 0.00 H new ATOM 0 HA GLN A 19 9.042 11.281 8.172 1.00 0.00 H new ATOM 0 HB2 GLN A 19 8.987 9.861 5.864 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.267 10.178 5.975 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.847 12.658 6.348 1.00 0.00 H new ATOM 0 HG3 GLN A 19 9.511 12.257 5.972 1.00 0.00 H new ATOM 0 HE21 GLN A 19 9.715 13.260 3.922 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.721 12.819 2.529 1.00 0.00 H new ATOM 326 N SER A 20 6.855 11.920 9.103 1.00 0.00 N ATOM 327 CA SER A 20 5.546 12.266 9.715 1.00 0.00 C ATOM 328 C SER A 20 4.709 13.169 8.824 1.00 0.00 C ATOM 329 O SER A 20 5.205 14.113 8.239 1.00 0.00 O ATOM 330 CB SER A 20 5.810 13.002 11.033 1.00 0.00 C ATOM 331 OG SER A 20 6.503 14.179 10.642 1.00 0.00 O ATOM 0 H SER A 20 7.605 12.593 9.260 1.00 0.00 H new ATOM 0 HA SER A 20 4.993 11.339 9.867 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.880 13.240 11.549 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.407 12.396 11.715 1.00 0.00 H new ATOM 0 HG SER A 20 6.265 14.407 9.719 1.00 0.00 H new ATOM 337 N TRP A 21 3.445 12.854 8.742 1.00 0.00 N ATOM 338 CA TRP A 21 2.533 13.668 7.904 1.00 0.00 C ATOM 339 C TRP A 21 1.142 13.718 8.531 1.00 0.00 C ATOM 340 O TRP A 21 0.546 12.698 8.817 1.00 0.00 O ATOM 341 CB TRP A 21 2.457 13.058 6.487 1.00 0.00 C ATOM 342 CG TRP A 21 1.604 11.772 6.474 1.00 0.00 C ATOM 343 CD1 TRP A 21 0.299 11.750 6.214 1.00 0.00 C ATOM 344 CD2 TRP A 21 2.081 10.543 6.592 1.00 0.00 C ATOM 345 NE1 TRP A 21 0.003 10.436 6.165 1.00 0.00 N ATOM 346 CE2 TRP A 21 1.078 9.605 6.393 1.00 0.00 C ATOM 347 CE3 TRP A 21 3.370 10.107 6.871 1.00 0.00 C ATOM 348 CZ2 TRP A 21 1.359 8.255 6.464 1.00 0.00 C ATOM 349 CZ3 TRP A 21 3.643 8.750 6.944 1.00 0.00 C ATOM 350 CH2 TRP A 21 2.638 7.830 6.740 1.00 0.00 C ATOM 0 H TRP A 21 3.008 12.067 9.221 1.00 0.00 H new ATOM 0 HA TRP A 21 2.918 14.686 7.838 1.00 0.00 H new ATOM 0 HB2 TRP A 21 2.030 13.787 5.798 1.00 0.00 H new ATOM 0 HB3 TRP A 21 3.463 12.833 6.131 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.367 12.589 6.075 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -0.936 10.087 5.975 1.00 0.00 H new ATOM 0 HE3 TRP A 21 4.160 10.826 7.031 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 0.574 7.532 6.303 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 4.646 8.413 7.161 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.855 6.773 6.797 1.00 0.00 H new ATOM 361 N LEU A 22 0.652 14.916 8.732 1.00 0.00 N ATOM 362 CA LEU A 22 -0.694 15.076 9.340 1.00 0.00 C ATOM 363 C LEU A 22 -1.800 14.854 8.318 1.00 0.00 C ATOM 364 O LEU A 22 -1.557 14.795 7.130 1.00 0.00 O ATOM 365 CB LEU A 22 -0.808 16.520 9.867 1.00 0.00 C ATOM 366 CG LEU A 22 -0.066 16.671 11.207 1.00 0.00 C ATOM 367 CD1 LEU A 22 -0.859 15.981 12.327 1.00 0.00 C ATOM 368 CD2 LEU A 22 1.335 16.043 11.102 1.00 0.00 C ATOM 0 H LEU A 22 1.130 15.787 8.500 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.808 14.340 10.136 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.392 17.213 9.136 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.858 16.784 9.995 1.00 0.00 H new ATOM 0 HG LEU A 22 0.032 17.731 11.440 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.327 16.093 13.272 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.845 16.438 12.410 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.969 14.922 12.096 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.855 16.153 12.053 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.242 14.984 10.860 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.901 16.546 10.318 1.00 0.00 H new ATOM 380 N ARG A 23 -2.999 14.734 8.816 1.00 0.00 N ATOM 381 CA ARG A 23 -4.157 14.515 7.918 1.00 0.00 C ATOM 382 C ARG A 23 -5.408 15.226 8.485 1.00 0.00 C ATOM 383 O ARG A 23 -5.466 15.522 9.662 1.00 0.00 O ATOM 384 CB ARG A 23 -4.407 12.994 7.856 1.00 0.00 C ATOM 385 CG ARG A 23 -3.762 12.415 6.587 1.00 0.00 C ATOM 386 CD ARG A 23 -3.380 10.962 6.846 1.00 0.00 C ATOM 387 NE ARG A 23 -4.547 10.249 7.433 1.00 0.00 N ATOM 388 CZ ARG A 23 -4.439 8.981 7.724 1.00 0.00 C ATOM 389 NH1 ARG A 23 -3.275 8.407 7.600 1.00 0.00 N ATOM 390 NH2 ARG A 23 -5.498 8.333 8.125 1.00 0.00 N ATOM 0 H ARG A 23 -3.223 14.779 9.810 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.955 14.918 6.925 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.991 12.511 8.740 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.478 12.791 7.856 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.456 12.479 5.749 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.880 12.994 6.315 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.075 10.482 5.916 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.529 10.912 7.525 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.421 10.745 7.606 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.471 8.948 7.281 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.168 7.417 7.822 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.392 8.818 8.207 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.432 7.342 8.357 1.00 0.00 H new ATOM 404 N PRO A 24 -6.398 15.489 7.630 1.00 0.00 N ATOM 405 CA PRO A 24 -7.626 16.161 8.066 1.00 0.00 C ATOM 406 C PRO A 24 -8.222 15.522 9.325 1.00 0.00 C ATOM 407 O PRO A 24 -7.798 14.468 9.753 1.00 0.00 O ATOM 408 CB PRO A 24 -8.601 16.006 6.880 1.00 0.00 C ATOM 409 CG PRO A 24 -7.793 15.396 5.693 1.00 0.00 C ATOM 410 CD PRO A 24 -6.366 15.124 6.201 1.00 0.00 C ATOM 0 HA PRO A 24 -7.431 17.201 8.327 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.435 15.358 7.150 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.024 16.971 6.601 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.259 14.474 5.345 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.775 16.083 4.847 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.091 14.078 6.066 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -5.632 15.719 5.657 1.00 0.00 H new ATOM 418 N VAL A 25 -9.203 16.186 9.892 1.00 0.00 N ATOM 419 CA VAL A 25 -9.843 15.646 11.120 1.00 0.00 C ATOM 420 C VAL A 25 -10.969 14.678 10.786 1.00 0.00 C ATOM 421 O VAL A 25 -11.339 14.517 9.639 1.00 0.00 O ATOM 422 CB VAL A 25 -10.433 16.830 11.924 1.00 0.00 C ATOM 423 CG1 VAL A 25 -9.594 18.083 11.675 1.00 0.00 C ATOM 424 CG2 VAL A 25 -11.875 17.106 11.477 1.00 0.00 C ATOM 0 H VAL A 25 -9.581 17.072 9.555 1.00 0.00 H new ATOM 0 HA VAL A 25 -9.089 15.108 11.695 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.423 16.574 12.984 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.009 18.917 12.241 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.567 17.903 11.994 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.606 18.324 10.612 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -12.280 17.941 12.049 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -11.886 17.354 10.416 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -12.485 16.219 11.648 1.00 0.00 H new ATOM 434 N LEU A 26 -11.494 14.052 11.803 1.00 0.00 N ATOM 435 CA LEU A 26 -12.596 13.092 11.583 1.00 0.00 C ATOM 436 C LEU A 26 -13.940 13.818 11.479 1.00 0.00 C ATOM 437 O LEU A 26 -14.441 14.038 10.394 1.00 0.00 O ATOM 438 CB LEU A 26 -12.639 12.099 12.768 1.00 0.00 C ATOM 439 CG LEU A 26 -12.329 12.823 14.090 1.00 0.00 C ATOM 440 CD1 LEU A 26 -13.322 12.359 15.159 1.00 0.00 C ATOM 441 CD2 LEU A 26 -10.911 12.465 14.540 1.00 0.00 C ATOM 0 H LEU A 26 -11.203 14.168 12.774 1.00 0.00 H new ATOM 0 HA LEU A 26 -12.419 12.560 10.648 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.623 11.633 12.824 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -11.916 11.299 12.606 1.00 0.00 H new ATOM 0 HG LEU A 26 -12.411 13.901 13.948 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -13.109 12.868 16.099 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -14.337 12.596 14.840 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -13.228 11.282 15.300 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.687 12.976 15.476 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.837 11.388 14.688 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.198 12.776 13.777 1.00 0.00 H new ATOM 453 N ARG A 27 -14.501 14.172 12.611 1.00 0.00 N ATOM 454 CA ARG A 27 -15.808 14.883 12.597 1.00 0.00 C ATOM 455 C ARG A 27 -15.823 16.015 13.621 1.00 0.00 C ATOM 456 O ARG A 27 -16.713 16.842 13.618 1.00 0.00 O ATOM 457 CB ARG A 27 -16.909 13.877 12.964 1.00 0.00 C ATOM 458 CG ARG A 27 -16.775 12.645 12.071 1.00 0.00 C ATOM 459 CD ARG A 27 -17.918 11.676 12.375 1.00 0.00 C ATOM 460 NE ARG A 27 -19.215 12.383 12.181 1.00 0.00 N ATOM 461 CZ ARG A 27 -20.309 11.858 12.661 1.00 0.00 C ATOM 462 NH1 ARG A 27 -20.360 11.558 13.930 1.00 0.00 N ATOM 463 NH2 ARG A 27 -21.314 11.649 11.856 1.00 0.00 N ATOM 0 H ARG A 27 -14.109 13.998 13.536 1.00 0.00 H new ATOM 0 HA ARG A 27 -15.972 15.305 11.605 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -16.825 13.593 14.013 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -17.892 14.331 12.835 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -16.800 12.938 11.021 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -15.815 12.159 12.244 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -17.860 10.808 11.719 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -17.838 11.308 13.398 1.00 0.00 H new ATOM 0 HE ARG A 27 -19.248 13.269 11.677 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -19.553 11.735 14.529 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -21.207 11.147 14.323 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -21.237 11.895 10.869 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -22.177 11.239 12.213 1.00 0.00 H new ATOM 477 N SER A 28 -14.833 16.030 14.477 1.00 0.00 N ATOM 478 CA SER A 28 -14.770 17.095 15.507 1.00 0.00 C ATOM 479 C SER A 28 -13.790 18.196 15.100 1.00 0.00 C ATOM 480 O SER A 28 -14.031 18.928 14.161 1.00 0.00 O ATOM 481 CB SER A 28 -14.287 16.455 16.815 1.00 0.00 C ATOM 482 OG SER A 28 -15.423 15.751 17.300 1.00 0.00 O ATOM 0 H SER A 28 -14.072 15.352 14.503 1.00 0.00 H new ATOM 0 HA SER A 28 -15.756 17.544 15.624 1.00 0.00 H new ATOM 0 HB2 SER A 28 -13.446 15.783 16.643 1.00 0.00 H new ATOM 0 HB3 SER A 28 -13.952 17.209 17.527 1.00 0.00 H new ATOM 0 HG SER A 28 -15.197 15.306 18.143 1.00 0.00 H new ATOM 488 N ASN A 29 -12.700 18.289 15.816 1.00 0.00 N ATOM 489 CA ASN A 29 -11.693 19.331 15.490 1.00 0.00 C ATOM 490 C ASN A 29 -10.288 18.834 15.801 1.00 0.00 C ATOM 491 O ASN A 29 -9.368 19.613 15.963 1.00 0.00 O ATOM 492 CB ASN A 29 -11.980 20.571 16.350 1.00 0.00 C ATOM 493 CG ASN A 29 -11.646 21.832 15.549 1.00 0.00 C ATOM 494 OD1 ASN A 29 -10.840 21.808 14.640 1.00 0.00 O ATOM 495 ND2 ASN A 29 -12.244 22.950 15.852 1.00 0.00 N ATOM 0 H ASN A 29 -12.468 17.690 16.608 1.00 0.00 H new ATOM 0 HA ASN A 29 -11.756 19.569 14.428 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -13.028 20.584 16.651 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.387 20.539 17.264 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.034 23.799 15.327 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.921 22.976 16.614 1.00 0.00 H new ATOM 502 N ARG A 30 -10.151 17.543 15.881 1.00 0.00 N ATOM 503 CA ARG A 30 -8.826 16.961 16.178 1.00 0.00 C ATOM 504 C ARG A 30 -8.000 16.874 14.908 1.00 0.00 C ATOM 505 O ARG A 30 -8.408 17.354 13.878 1.00 0.00 O ATOM 506 CB ARG A 30 -9.044 15.547 16.729 1.00 0.00 C ATOM 507 CG ARG A 30 -9.995 15.619 17.928 1.00 0.00 C ATOM 508 CD ARG A 30 -9.745 14.417 18.837 1.00 0.00 C ATOM 509 NE ARG A 30 -10.800 14.375 19.891 1.00 0.00 N ATOM 510 CZ ARG A 30 -10.488 14.663 21.126 1.00 0.00 C ATOM 511 NH1 ARG A 30 -9.957 15.827 21.387 1.00 0.00 N ATOM 512 NH2 ARG A 30 -10.716 13.779 22.057 1.00 0.00 N ATOM 0 H ARG A 30 -10.904 16.867 15.752 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.299 17.585 16.900 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.461 14.902 15.956 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.092 15.109 17.029 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.836 16.546 18.479 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.030 15.624 17.587 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.758 13.496 18.255 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.759 14.490 19.295 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.758 14.123 19.649 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.793 16.493 20.632 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.707 16.070 22.345 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.132 12.879 21.815 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.479 13.987 23.027 1.00 0.00 H new ATOM 526 N VAL A 31 -6.850 16.280 15.011 1.00 0.00 N ATOM 527 CA VAL A 31 -5.977 16.152 13.809 1.00 0.00 C ATOM 528 C VAL A 31 -5.454 14.731 13.678 1.00 0.00 C ATOM 529 O VAL A 31 -5.125 14.097 14.661 1.00 0.00 O ATOM 530 CB VAL A 31 -4.785 17.111 13.967 1.00 0.00 C ATOM 531 CG1 VAL A 31 -5.258 18.544 13.708 1.00 0.00 C ATOM 532 CG2 VAL A 31 -4.236 17.011 15.392 1.00 0.00 C ATOM 0 H VAL A 31 -6.474 15.878 15.870 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.555 16.396 12.918 1.00 0.00 H new ATOM 0 HB VAL A 31 -4.003 16.845 13.256 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.418 19.230 13.818 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -5.657 18.618 12.696 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.036 18.805 14.425 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.391 17.690 15.505 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.017 17.282 16.103 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.908 15.989 15.585 1.00 0.00 H new ATOM 542 N GLU A 32 -5.387 14.248 12.463 1.00 0.00 N ATOM 543 CA GLU A 32 -4.888 12.876 12.268 1.00 0.00 C ATOM 544 C GLU A 32 -3.387 12.912 12.087 1.00 0.00 C ATOM 545 O GLU A 32 -2.888 13.402 11.094 1.00 0.00 O ATOM 546 CB GLU A 32 -5.539 12.283 11.008 1.00 0.00 C ATOM 547 CG GLU A 32 -6.909 11.704 11.374 1.00 0.00 C ATOM 548 CD GLU A 32 -7.723 11.474 10.097 1.00 0.00 C ATOM 549 OE1 GLU A 32 -7.112 11.032 9.138 1.00 0.00 O ATOM 550 OE2 GLU A 32 -8.909 11.754 10.154 1.00 0.00 O ATOM 0 H GLU A 32 -5.655 14.746 11.614 1.00 0.00 H new ATOM 0 HA GLU A 32 -5.135 12.264 13.135 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.648 13.053 10.244 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.902 11.505 10.587 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -6.787 10.765 11.914 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -7.439 12.387 12.038 1.00 0.00 H new ATOM 557 N TYR A 33 -2.698 12.389 13.048 1.00 0.00 N ATOM 558 CA TYR A 33 -1.229 12.372 12.979 1.00 0.00 C ATOM 559 C TYR A 33 -0.748 11.006 12.588 1.00 0.00 C ATOM 560 O TYR A 33 -1.141 10.022 13.183 1.00 0.00 O ATOM 561 CB TYR A 33 -0.714 12.702 14.397 1.00 0.00 C ATOM 562 CG TYR A 33 0.819 12.862 14.418 1.00 0.00 C ATOM 563 CD1 TYR A 33 1.656 11.771 14.237 1.00 0.00 C ATOM 564 CD2 TYR A 33 1.387 14.099 14.661 1.00 0.00 C ATOM 565 CE1 TYR A 33 3.020 11.919 14.294 1.00 0.00 C ATOM 566 CE2 TYR A 33 2.755 14.242 14.718 1.00 0.00 C ATOM 567 CZ TYR A 33 3.583 13.154 14.536 1.00 0.00 C ATOM 568 OH TYR A 33 4.955 13.299 14.596 1.00 0.00 O ATOM 0 H TYR A 33 -3.097 11.968 13.887 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.868 13.089 12.242 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.182 13.621 14.750 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.008 11.910 15.086 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.231 10.796 14.049 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.752 14.960 14.807 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.658 11.060 14.148 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.184 15.215 14.907 1.00 0.00 H new ATOM 0 HH TYR A 33 5.177 14.237 14.774 1.00 0.00 H new ATOM 578 N CYS A 34 0.093 10.947 11.597 1.00 0.00 N ATOM 579 CA CYS A 34 0.589 9.625 11.187 1.00 0.00 C ATOM 580 C CYS A 34 1.976 9.690 10.604 1.00 0.00 C ATOM 581 O CYS A 34 2.339 10.631 9.935 1.00 0.00 O ATOM 582 CB CYS A 34 -0.370 9.016 10.154 1.00 0.00 C ATOM 583 SG CYS A 34 -0.148 7.257 9.765 1.00 0.00 S ATOM 0 H CYS A 34 0.448 11.743 11.068 1.00 0.00 H new ATOM 0 HA CYS A 34 0.636 9.001 12.080 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.390 9.158 10.512 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.276 9.583 9.228 1.00 0.00 H new ATOM 588 N TRP A 35 2.723 8.663 10.877 1.00 0.00 N ATOM 589 CA TRP A 35 4.104 8.598 10.372 1.00 0.00 C ATOM 590 C TRP A 35 4.477 7.163 10.030 1.00 0.00 C ATOM 591 O TRP A 35 3.958 6.236 10.606 1.00 0.00 O ATOM 592 CB TRP A 35 5.038 9.085 11.478 1.00 0.00 C ATOM 593 CG TRP A 35 5.462 7.881 12.323 1.00 0.00 C ATOM 594 CD1 TRP A 35 6.516 7.146 12.053 1.00 0.00 C ATOM 595 CD2 TRP A 35 4.836 7.442 13.394 1.00 0.00 C ATOM 596 NE1 TRP A 35 6.524 6.219 13.014 1.00 0.00 N ATOM 597 CE2 TRP A 35 5.483 6.334 13.919 1.00 0.00 C ATOM 598 CE3 TRP A 35 3.689 7.916 14.008 1.00 0.00 C ATOM 599 CZ2 TRP A 35 4.988 5.713 15.047 1.00 0.00 C ATOM 600 CZ3 TRP A 35 3.199 7.292 15.137 1.00 0.00 C ATOM 601 CH2 TRP A 35 3.847 6.192 15.655 1.00 0.00 C ATOM 0 H TRP A 35 2.427 7.861 11.434 1.00 0.00 H new ATOM 0 HA TRP A 35 4.191 9.214 9.477 1.00 0.00 H new ATOM 0 HB2 TRP A 35 5.913 9.572 11.047 1.00 0.00 H new ATOM 0 HB3 TRP A 35 4.535 9.825 12.100 1.00 0.00 H new ATOM 0 HD1 TRP A 35 7.216 7.264 11.239 1.00 0.00 H new ATOM 0 HE1 TRP A 35 7.235 5.490 13.076 1.00 0.00 H new ATOM 0 HE3 TRP A 35 3.177 8.776 13.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 5.495 4.851 15.454 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 2.306 7.666 15.615 1.00 0.00 H new ATOM 0 HH2 TRP A 35 3.461 5.705 16.538 1.00 0.00 H new ATOM 612 N CYS A 36 5.384 7.010 9.112 1.00 0.00 N ATOM 613 CA CYS A 36 5.804 5.637 8.720 1.00 0.00 C ATOM 614 C CYS A 36 6.793 5.044 9.719 1.00 0.00 C ATOM 615 O CYS A 36 7.910 5.500 9.829 1.00 0.00 O ATOM 616 CB CYS A 36 6.495 5.720 7.357 1.00 0.00 C ATOM 617 SG CYS A 36 6.184 4.383 6.180 1.00 0.00 S ATOM 0 H CYS A 36 5.852 7.770 8.617 1.00 0.00 H new ATOM 0 HA CYS A 36 4.919 5.001 8.690 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.199 6.658 6.887 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.570 5.774 7.528 1.00 0.00 H new ATOM 622 N ASN A 37 6.375 4.022 10.417 1.00 0.00 N ATOM 623 CA ASN A 37 7.297 3.405 11.402 1.00 0.00 C ATOM 624 C ASN A 37 8.209 2.400 10.712 1.00 0.00 C ATOM 625 O ASN A 37 9.242 2.036 11.236 1.00 0.00 O ATOM 626 CB ASN A 37 6.462 2.671 12.464 1.00 0.00 C ATOM 627 CG ASN A 37 7.395 2.068 13.520 1.00 0.00 C ATOM 628 OD1 ASN A 37 7.724 2.698 14.506 1.00 0.00 O ATOM 629 ND2 ASN A 37 7.842 0.852 13.351 1.00 0.00 N ATOM 0 H ASN A 37 5.451 3.597 10.347 1.00 0.00 H new ATOM 0 HA ASN A 37 7.907 4.183 11.862 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.762 3.362 12.934 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.868 1.885 11.996 1.00 0.00 H new ATOM 0 HD21 ASN A 37 8.464 0.436 14.045 1.00 0.00 H new ATOM 0 HD22 ASN A 37 7.569 0.319 12.526 1.00 0.00 H new ATOM 636 N SER A 38 7.810 1.978 9.539 1.00 0.00 N ATOM 637 CA SER A 38 8.634 0.996 8.789 1.00 0.00 C ATOM 638 C SER A 38 8.053 0.754 7.396 1.00 0.00 C ATOM 639 O SER A 38 8.716 0.225 6.527 1.00 0.00 O ATOM 640 CB SER A 38 8.627 -0.335 9.560 1.00 0.00 C ATOM 641 OG SER A 38 7.273 -0.756 9.514 1.00 0.00 O ATOM 0 H SER A 38 6.952 2.273 9.074 1.00 0.00 H new ATOM 0 HA SER A 38 9.646 1.387 8.687 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.288 -1.067 9.096 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.968 -0.202 10.587 1.00 0.00 H new ATOM 0 HG SER A 38 7.179 -1.609 9.987 1.00 0.00 H new ATOM 647 N GLY A 39 6.820 1.150 7.213 1.00 0.00 N ATOM 648 CA GLY A 39 6.171 0.954 5.881 1.00 0.00 C ATOM 649 C GLY A 39 4.698 0.583 6.062 1.00 0.00 C ATOM 650 O GLY A 39 4.030 0.217 5.115 1.00 0.00 O ATOM 0 H GLY A 39 6.238 1.597 7.921 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.254 1.866 5.290 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.687 0.168 5.329 1.00 0.00 H new ATOM 654 N ARG A 40 4.225 0.695 7.281 1.00 0.00 N ATOM 655 CA ARG A 40 2.799 0.355 7.559 1.00 0.00 C ATOM 656 C ARG A 40 1.998 1.604 7.904 1.00 0.00 C ATOM 657 O ARG A 40 0.812 1.532 8.159 1.00 0.00 O ATOM 658 CB ARG A 40 2.763 -0.596 8.763 1.00 0.00 C ATOM 659 CG ARG A 40 3.285 0.141 9.996 1.00 0.00 C ATOM 660 CD ARG A 40 3.731 -0.883 11.043 1.00 0.00 C ATOM 661 NE ARG A 40 2.708 -1.964 11.128 1.00 0.00 N ATOM 662 CZ ARG A 40 2.907 -2.975 11.930 1.00 0.00 C ATOM 663 NH1 ARG A 40 3.732 -2.836 12.933 1.00 0.00 N ATOM 664 NH2 ARG A 40 2.277 -4.095 11.702 1.00 0.00 N ATOM 0 H ARG A 40 4.764 1.006 8.089 1.00 0.00 H new ATOM 0 HA ARG A 40 2.362 -0.105 6.673 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.745 -0.945 8.936 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.373 -1.477 8.565 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.120 0.786 9.722 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.507 0.784 10.407 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.700 -1.302 10.772 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.852 -0.402 12.013 1.00 0.00 H new ATOM 0 HE ARG A 40 1.859 -1.914 10.564 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.210 -1.947 13.081 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.898 -3.616 13.569 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.641 -4.170 10.908 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.420 -4.895 12.318 1.00 0.00 H new ATOM 678 N ALA A 41 2.659 2.728 7.903 1.00 0.00 N ATOM 679 CA ALA A 41 1.952 3.991 8.230 1.00 0.00 C ATOM 680 C ALA A 41 1.350 3.919 9.626 1.00 0.00 C ATOM 681 O ALA A 41 0.265 3.406 9.815 1.00 0.00 O ATOM 682 CB ALA A 41 0.823 4.208 7.207 1.00 0.00 C ATOM 0 H ALA A 41 3.652 2.824 7.691 1.00 0.00 H new ATOM 0 HA ALA A 41 2.663 4.816 8.195 1.00 0.00 H new ATOM 0 HB1 ALA A 41 0.296 5.134 7.438 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.247 4.272 6.205 1.00 0.00 H new ATOM 0 HB3 ALA A 41 0.125 3.372 7.253 1.00 0.00 H new ATOM 688 N GLN A 42 2.067 4.439 10.578 1.00 0.00 N ATOM 689 CA GLN A 42 1.565 4.417 11.967 1.00 0.00 C ATOM 690 C GLN A 42 0.741 5.665 12.223 1.00 0.00 C ATOM 691 O GLN A 42 1.270 6.754 12.212 1.00 0.00 O ATOM 692 CB GLN A 42 2.783 4.409 12.903 1.00 0.00 C ATOM 693 CG GLN A 42 2.580 3.336 13.968 1.00 0.00 C ATOM 694 CD GLN A 42 1.302 3.635 14.751 1.00 0.00 C ATOM 695 OE1 GLN A 42 1.065 4.750 15.173 1.00 0.00 O ATOM 696 NE2 GLN A 42 0.449 2.670 14.966 1.00 0.00 N ATOM 0 H GLN A 42 2.979 4.878 10.450 1.00 0.00 H new ATOM 0 HA GLN A 42 0.943 3.539 12.138 1.00 0.00 H new ATOM 0 HB2 GLN A 42 3.693 4.210 12.336 1.00 0.00 H new ATOM 0 HB3 GLN A 42 2.906 5.386 13.371 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.513 2.353 13.502 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.436 3.311 14.643 1.00 0.00 H new ATOM 0 HE21 GLN A 42 0.641 1.732 14.615 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -0.409 2.854 15.485 1.00 0.00 H new ATOM 705 N CYS A 43 -0.548 5.486 12.462 1.00 0.00 N ATOM 706 CA CYS A 43 -1.410 6.677 12.715 1.00 0.00 C ATOM 707 C CYS A 43 -2.094 6.673 14.064 1.00 0.00 C ATOM 708 O CYS A 43 -2.429 5.644 14.616 1.00 0.00 O ATOM 709 CB CYS A 43 -2.496 6.738 11.634 1.00 0.00 C ATOM 710 SG CYS A 43 -1.998 6.454 9.914 1.00 0.00 S ATOM 0 H CYS A 43 -1.022 4.583 12.490 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.748 7.542 12.695 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.261 6.003 11.886 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.967 7.720 11.688 1.00 0.00 H new ATOM 715 N HIS A 44 -2.280 7.867 14.551 1.00 0.00 N ATOM 716 CA HIS A 44 -2.938 8.070 15.858 1.00 0.00 C ATOM 717 C HIS A 44 -3.664 9.405 15.814 1.00 0.00 C ATOM 718 O HIS A 44 -3.358 10.226 14.972 1.00 0.00 O ATOM 719 CB HIS A 44 -1.883 8.062 16.981 1.00 0.00 C ATOM 720 CG HIS A 44 -1.078 9.355 16.991 1.00 0.00 C ATOM 721 ND1 HIS A 44 0.133 9.438 16.703 1.00 0.00 N ATOM 722 CD2 HIS A 44 -1.454 10.624 17.376 1.00 0.00 C ATOM 723 CE1 HIS A 44 0.571 10.614 16.867 1.00 0.00 C ATOM 724 NE2 HIS A 44 -0.375 11.451 17.299 1.00 0.00 N ATOM 0 H HIS A 44 -1.995 8.727 14.082 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.649 7.269 16.059 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.375 7.930 17.945 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -1.212 7.214 16.847 1.00 0.00 H new ATOM 0 HD1 HIS A 44 0.700 8.655 16.376 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -2.446 10.916 17.689 1.00 0.00 H new ATOM 0 HE1 HIS A 44 1.593 10.907 16.679 1.00 0.00 H new ATOM 732 N SER A 45 -4.607 9.614 16.708 1.00 0.00 N ATOM 733 CA SER A 45 -5.347 10.915 16.687 1.00 0.00 C ATOM 734 C SER A 45 -5.261 11.692 17.993 1.00 0.00 C ATOM 735 O SER A 45 -5.709 11.239 19.029 1.00 0.00 O ATOM 736 CB SER A 45 -6.824 10.604 16.415 1.00 0.00 C ATOM 737 OG SER A 45 -6.884 10.399 15.011 1.00 0.00 O ATOM 0 H SER A 45 -4.889 8.955 17.434 1.00 0.00 H new ATOM 0 HA SER A 45 -4.890 11.537 15.917 1.00 0.00 H new ATOM 0 HB2 SER A 45 -7.152 9.719 16.961 1.00 0.00 H new ATOM 0 HB3 SER A 45 -7.468 11.427 16.725 1.00 0.00 H new ATOM 0 HG SER A 45 -7.805 10.191 14.750 1.00 0.00 H new ATOM 743 N VAL A 46 -4.675 12.860 17.899 1.00 0.00 N ATOM 744 CA VAL A 46 -4.525 13.730 19.084 1.00 0.00 C ATOM 745 C VAL A 46 -5.161 15.103 18.766 1.00 0.00 C ATOM 746 O VAL A 46 -5.192 15.502 17.619 1.00 0.00 O ATOM 747 CB VAL A 46 -3.027 13.932 19.343 1.00 0.00 C ATOM 748 CG1 VAL A 46 -2.458 12.681 20.014 1.00 0.00 C ATOM 749 CG2 VAL A 46 -2.308 14.168 18.010 1.00 0.00 C ATOM 0 H VAL A 46 -4.292 13.244 17.035 1.00 0.00 H new ATOM 0 HA VAL A 46 -5.006 13.283 19.954 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.880 14.794 19.993 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.393 12.820 20.200 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.972 12.510 20.960 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -2.603 11.820 19.361 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -1.243 14.312 18.192 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.452 13.304 17.361 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.717 15.056 17.528 1.00 0.00 H new ATOM 759 N PRO A 47 -5.662 15.813 19.773 1.00 0.00 N ATOM 760 CA PRO A 47 -6.274 17.117 19.529 1.00 0.00 C ATOM 761 C PRO A 47 -5.306 18.067 18.843 1.00 0.00 C ATOM 762 O PRO A 47 -4.167 17.726 18.590 1.00 0.00 O ATOM 763 CB PRO A 47 -6.630 17.666 20.919 1.00 0.00 C ATOM 764 CG PRO A 47 -6.187 16.601 21.964 1.00 0.00 C ATOM 765 CD PRO A 47 -5.644 15.389 21.182 1.00 0.00 C ATOM 0 HA PRO A 47 -7.141 17.022 18.876 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -6.124 18.615 21.099 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.701 17.856 20.994 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.421 17.007 22.625 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.027 16.307 22.593 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -4.636 15.130 21.504 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.265 14.507 21.338 1.00 0.00 H new