USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 324 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 GLN : amide:sc= -0.776 K(o=-0.78,f=-0.059) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 30:sc= -0.684 USER MOD Single : A 25 HIS : no HE2:sc= -7.16! C(o=-7.2!,f=-2.9!) USER MOD Single : A 27 THR OG1 : rot 179:sc= -0.66! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -2.32! X(o=-2.3!,f=-1.9) USER MOD Single : A 33 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.42 X(o=-0.42,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.159 -3.189 6.535 1.00 0.00 N ATOM 130 CA GLN A 10 4.830 -3.645 5.195 1.00 0.00 C ATOM 131 C GLN A 10 4.688 -2.451 4.248 1.00 0.00 C ATOM 132 O GLN A 10 4.921 -2.575 3.047 1.00 0.00 O ATOM 133 CB GLN A 10 3.558 -4.494 5.201 1.00 0.00 C ATOM 134 CG GLN A 10 2.437 -3.797 5.974 1.00 0.00 C ATOM 135 CD GLN A 10 1.086 -4.463 5.701 1.00 0.00 C ATOM 136 OE1 GLN A 10 0.353 -4.832 6.603 1.00 0.00 O ATOM 137 NE2 GLN A 10 0.800 -4.594 4.409 1.00 0.00 N ATOM 0 HA GLN A 10 5.645 -4.274 4.836 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.236 -4.681 4.176 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.766 -5.464 5.652 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.653 -3.828 7.042 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.393 -2.746 5.689 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.459 -4.263 3.705 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -0.079 -5.026 4.122 1.00 0.00 H new ATOM 146 N CYS A 11 4.306 -1.321 4.826 1.00 0.00 N ATOM 147 CA CYS A 11 4.129 -0.106 4.049 1.00 0.00 C ATOM 148 C CYS A 11 5.148 0.927 4.535 1.00 0.00 C ATOM 149 O CYS A 11 4.797 2.078 4.788 1.00 0.00 O ATOM 150 CB CYS A 11 2.695 0.420 4.139 1.00 0.00 C ATOM 151 SG CYS A 11 1.410 -0.875 4.281 1.00 0.00 S ATOM 0 H CYS A 11 4.114 -1.222 5.823 1.00 0.00 H new ATOM 0 HA CYS A 11 4.302 -0.318 2.994 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.620 1.083 5.001 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.488 1.022 3.254 1.00 0.00 H new ATOM 156 N ALA A 12 6.389 0.478 4.651 1.00 0.00 N ATOM 157 CA ALA A 12 7.460 1.349 5.103 1.00 0.00 C ATOM 158 C ALA A 12 8.500 1.491 3.989 1.00 0.00 C ATOM 159 O ALA A 12 9.691 1.282 4.217 1.00 0.00 O ATOM 160 CB ALA A 12 8.062 0.791 6.394 1.00 0.00 C ATOM 0 H ALA A 12 6.677 -0.478 4.440 1.00 0.00 H new ATOM 0 HA ALA A 12 7.077 2.345 5.326 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.866 1.445 6.733 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.290 0.737 7.162 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.460 -0.207 6.208 1.00 0.00 H new ATOM 166 N VAL A 13 8.012 1.844 2.809 1.00 0.00 N ATOM 167 CA VAL A 13 8.884 2.016 1.660 1.00 0.00 C ATOM 168 C VAL A 13 9.331 3.477 1.579 1.00 0.00 C ATOM 169 O VAL A 13 8.609 4.376 2.007 1.00 0.00 O ATOM 170 CB VAL A 13 8.178 1.536 0.391 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.149 0.796 -0.531 1.00 0.00 C ATOM 172 CG2 VAL A 13 6.972 0.659 0.733 1.00 0.00 C ATOM 0 H VAL A 13 7.024 2.016 2.624 1.00 0.00 H new ATOM 0 HA VAL A 13 9.781 1.407 1.767 1.00 0.00 H new ATOM 0 HB VAL A 13 7.814 2.414 -0.142 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.621 0.466 -1.426 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.962 1.464 -0.815 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.557 -0.070 -0.010 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.488 0.331 -0.187 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.304 -0.212 1.299 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.264 1.232 1.331 1.00 0.00 H new ATOM 182 N PRO A 14 10.551 3.674 1.011 1.00 0.00 N ATOM 183 CA PRO A 14 11.103 5.011 0.867 1.00 0.00 C ATOM 184 C PRO A 14 10.413 5.770 -0.268 1.00 0.00 C ATOM 185 O PRO A 14 10.783 6.902 -0.577 1.00 0.00 O ATOM 186 CB PRO A 14 12.588 4.799 0.624 1.00 0.00 C ATOM 187 CG PRO A 14 12.736 3.353 0.178 1.00 0.00 C ATOM 188 CD PRO A 14 11.434 2.634 0.491 1.00 0.00 C ATOM 0 HA PRO A 14 10.942 5.630 1.750 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.960 5.483 -0.139 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.163 4.989 1.530 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.953 3.303 -0.889 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.569 2.877 0.695 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.015 2.168 -0.401 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.586 1.841 1.223 1.00 0.00 H new ATOM 196 N ALA A 15 9.423 5.117 -0.858 1.00 0.00 N ATOM 197 CA ALA A 15 8.678 5.717 -1.952 1.00 0.00 C ATOM 198 C ALA A 15 9.411 5.450 -3.268 1.00 0.00 C ATOM 199 O ALA A 15 8.790 5.394 -4.328 1.00 0.00 O ATOM 200 CB ALA A 15 8.488 7.211 -1.682 1.00 0.00 C ATOM 0 H ALA A 15 9.119 4.178 -0.599 1.00 0.00 H new ATOM 0 HA ALA A 15 7.686 5.272 -2.031 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.929 7.661 -2.503 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.937 7.345 -0.751 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.462 7.693 -1.600 1.00 0.00 H new ATOM 206 N LYS A 16 10.722 5.292 -3.157 1.00 0.00 N ATOM 207 CA LYS A 16 11.546 5.033 -4.325 1.00 0.00 C ATOM 208 C LYS A 16 11.601 3.525 -4.580 1.00 0.00 C ATOM 209 O LYS A 16 12.330 3.067 -5.459 1.00 0.00 O ATOM 210 CB LYS A 16 12.923 5.680 -4.165 1.00 0.00 C ATOM 211 CG LYS A 16 13.694 5.048 -3.004 1.00 0.00 C ATOM 212 CD LYS A 16 14.566 3.890 -3.491 1.00 0.00 C ATOM 213 CE LYS A 16 15.650 4.385 -4.450 1.00 0.00 C ATOM 214 NZ LYS A 16 16.991 3.991 -3.963 1.00 0.00 N ATOM 0 H LYS A 16 11.234 5.338 -2.276 1.00 0.00 H new ATOM 0 HA LYS A 16 11.106 5.491 -5.211 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.491 5.567 -5.088 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.808 6.750 -3.990 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.319 5.802 -2.525 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.993 4.688 -2.250 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.029 3.395 -2.637 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.944 3.147 -3.991 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.481 3.971 -5.444 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.594 5.470 -4.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.716 4.335 -4.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 17.155 4.407 -3.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 17.046 2.955 -3.897 1.00 0.00 H new ATOM 228 N ASP A 17 10.821 2.796 -3.796 1.00 0.00 N ATOM 229 CA ASP A 17 10.773 1.349 -3.926 1.00 0.00 C ATOM 230 C ASP A 17 9.313 0.898 -4.008 1.00 0.00 C ATOM 231 O ASP A 17 9.002 -0.260 -3.735 1.00 0.00 O ATOM 232 CB ASP A 17 11.412 0.666 -2.716 1.00 0.00 C ATOM 233 CG ASP A 17 12.576 -0.272 -3.043 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.922 -0.350 -4.241 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.094 -0.888 -2.087 1.00 0.00 O ATOM 0 H ASP A 17 10.217 3.180 -3.069 1.00 0.00 H new ATOM 0 HA ASP A 17 11.321 1.072 -4.827 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.766 1.435 -2.029 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.644 0.098 -2.191 1.00 0.00 H new ATOM 240 N ARG A 18 8.457 1.836 -4.384 1.00 0.00 N ATOM 241 CA ARG A 18 7.038 1.549 -4.505 1.00 0.00 C ATOM 242 C ARG A 18 6.762 0.765 -5.790 1.00 0.00 C ATOM 243 O ARG A 18 7.221 1.147 -6.865 1.00 0.00 O ATOM 244 CB ARG A 18 6.214 2.839 -4.517 1.00 0.00 C ATOM 245 CG ARG A 18 6.725 3.825 -3.465 1.00 0.00 C ATOM 246 CD ARG A 18 6.061 3.574 -2.109 1.00 0.00 C ATOM 247 NE ARG A 18 5.636 4.858 -1.509 1.00 0.00 N ATOM 248 CZ ARG A 18 5.567 5.084 -0.190 1.00 0.00 C ATOM 249 NH1 ARG A 18 5.895 4.113 0.674 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.169 6.280 0.265 1.00 0.00 N ATOM 0 H ARG A 18 8.719 2.796 -4.609 1.00 0.00 H new ATOM 0 HA ARG A 18 6.746 0.952 -3.641 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.264 3.297 -5.505 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.166 2.607 -4.325 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.806 3.730 -3.367 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.523 4.846 -3.790 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.199 2.918 -2.232 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.757 3.064 -1.443 1.00 0.00 H new ATOM 0 HE ARG A 18 5.380 5.618 -2.139 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.197 3.202 0.327 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.843 4.285 1.678 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.919 7.018 -0.393 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.116 6.452 1.269 1.00 0.00 H new ATOM 264 N VAL A 19 6.014 -0.318 -5.635 1.00 0.00 N ATOM 265 CA VAL A 19 5.672 -1.159 -6.769 1.00 0.00 C ATOM 266 C VAL A 19 4.398 -0.627 -7.428 1.00 0.00 C ATOM 267 O VAL A 19 3.994 -1.108 -8.486 1.00 0.00 O ATOM 268 CB VAL A 19 5.549 -2.617 -6.321 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.570 -3.564 -7.523 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.649 -2.977 -5.320 1.00 0.00 C ATOM 0 H VAL A 19 5.636 -0.632 -4.741 1.00 0.00 H new ATOM 0 HA VAL A 19 6.463 -1.129 -7.519 1.00 0.00 H new ATOM 0 HB VAL A 19 4.588 -2.734 -5.820 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.481 -4.594 -7.177 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.736 -3.331 -8.185 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.508 -3.443 -8.065 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.539 -4.018 -5.017 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.625 -2.835 -5.785 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.568 -2.334 -4.444 1.00 0.00 H new ATOM 280 N ASP A 20 3.799 0.358 -6.775 1.00 0.00 N ATOM 281 CA ASP A 20 2.579 0.961 -7.283 1.00 0.00 C ATOM 282 C ASP A 20 1.538 -0.134 -7.528 1.00 0.00 C ATOM 283 O ASP A 20 1.641 -0.888 -8.494 1.00 0.00 O ATOM 284 CB ASP A 20 2.831 1.679 -8.611 1.00 0.00 C ATOM 285 CG ASP A 20 1.573 2.014 -9.414 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.540 2.284 -8.764 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.672 1.994 -10.660 1.00 0.00 O ATOM 0 H ASP A 20 4.137 0.754 -5.898 1.00 0.00 H new ATOM 0 HA ASP A 20 2.226 1.681 -6.545 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.372 2.603 -8.410 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.481 1.056 -9.226 1.00 0.00 H new ATOM 292 N CYS A 21 0.560 -0.185 -6.636 1.00 0.00 N ATOM 293 CA CYS A 21 -0.498 -1.175 -6.743 1.00 0.00 C ATOM 294 C CYS A 21 -1.401 -0.788 -7.917 1.00 0.00 C ATOM 295 O CYS A 21 -2.241 -1.579 -8.345 1.00 0.00 O ATOM 296 CB CYS A 21 -1.285 -1.306 -5.437 1.00 0.00 C ATOM 297 SG CYS A 21 -1.524 -3.024 -4.854 1.00 0.00 S ATOM 0 H CYS A 21 0.478 0.443 -5.836 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.063 -2.157 -6.928 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.769 -0.742 -4.660 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.263 -0.843 -5.570 1.00 0.00 H new ATOM 302 N GLY A 22 -1.197 0.427 -8.403 1.00 0.00 N ATOM 303 CA GLY A 22 -1.982 0.928 -9.518 1.00 0.00 C ATOM 304 C GLY A 22 -3.480 0.823 -9.226 1.00 0.00 C ATOM 305 O GLY A 22 -4.157 -0.064 -9.745 1.00 0.00 O ATOM 0 H GLY A 22 -0.499 1.079 -8.045 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.718 1.967 -9.715 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.743 0.362 -10.419 1.00 0.00 H new ATOM 309 N TYR A 23 -3.954 1.740 -8.396 1.00 0.00 N ATOM 310 CA TYR A 23 -5.360 1.761 -8.028 1.00 0.00 C ATOM 311 C TYR A 23 -5.868 3.197 -7.887 1.00 0.00 C ATOM 312 O TYR A 23 -5.134 4.078 -7.443 1.00 0.00 O ATOM 313 CB TYR A 23 -5.451 1.064 -6.669 1.00 0.00 C ATOM 314 CG TYR A 23 -6.718 0.228 -6.482 1.00 0.00 C ATOM 315 CD1 TYR A 23 -7.099 -0.674 -7.454 1.00 0.00 C ATOM 316 CD2 TYR A 23 -7.480 0.376 -5.340 1.00 0.00 C ATOM 317 CE1 TYR A 23 -8.292 -1.461 -7.278 1.00 0.00 C ATOM 318 CE2 TYR A 23 -8.673 -0.412 -5.164 1.00 0.00 C ATOM 319 CZ TYR A 23 -9.020 -1.291 -6.142 1.00 0.00 C ATOM 320 OH TYR A 23 -10.147 -2.035 -5.975 1.00 0.00 O ATOM 0 H TYR A 23 -3.390 2.474 -7.968 1.00 0.00 H new ATOM 0 HA TYR A 23 -5.964 1.269 -8.791 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.581 0.419 -6.544 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.406 1.817 -5.882 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.503 -0.790 -8.347 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.182 1.082 -4.579 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -8.602 -2.170 -8.031 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.278 -0.307 -4.276 1.00 0.00 H new ATOM 0 HH TYR A 23 -10.043 -2.894 -6.435 1.00 0.00 H new ATOM 330 N PRO A 24 -7.154 3.393 -8.282 1.00 0.00 N ATOM 331 CA PRO A 24 -7.769 4.707 -8.204 1.00 0.00 C ATOM 332 C PRO A 24 -8.124 5.062 -6.759 1.00 0.00 C ATOM 333 O PRO A 24 -7.396 5.805 -6.102 1.00 0.00 O ATOM 334 CB PRO A 24 -8.986 4.626 -9.111 1.00 0.00 C ATOM 335 CG PRO A 24 -9.270 3.145 -9.297 1.00 0.00 C ATOM 336 CD PRO A 24 -8.054 2.373 -8.813 1.00 0.00 C ATOM 0 HA PRO A 24 -7.099 5.504 -8.527 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.840 5.134 -8.664 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.792 5.110 -10.068 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.157 2.853 -8.734 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.470 2.923 -10.345 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.325 1.647 -8.047 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.587 1.818 -9.627 1.00 0.00 H new ATOM 344 N HIS A 25 -9.242 4.514 -6.305 1.00 0.00 N ATOM 345 CA HIS A 25 -9.701 4.763 -4.950 1.00 0.00 C ATOM 346 C HIS A 25 -8.698 4.181 -3.953 1.00 0.00 C ATOM 347 O HIS A 25 -8.747 2.992 -3.639 1.00 0.00 O ATOM 348 CB HIS A 25 -11.118 4.222 -4.749 1.00 0.00 C ATOM 349 CG HIS A 25 -11.180 2.945 -3.945 1.00 0.00 C ATOM 350 ND1 HIS A 25 -11.740 2.881 -2.681 1.00 0.00 N ATOM 351 CD2 HIS A 25 -10.748 1.685 -4.239 1.00 0.00 C ATOM 352 CE1 HIS A 25 -11.643 1.635 -2.243 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.028 0.895 -3.210 1.00 0.00 N ATOM 0 H HIS A 25 -9.843 3.898 -6.852 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.755 5.837 -4.772 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.719 4.983 -4.250 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.571 4.047 -5.725 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -12.157 3.661 -2.173 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.261 1.382 -5.154 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -11.990 1.269 -1.288 1.00 0.00 H new ATOM 362 N VAL A 26 -7.810 5.045 -3.482 1.00 0.00 N ATOM 363 CA VAL A 26 -6.797 4.631 -2.527 1.00 0.00 C ATOM 364 C VAL A 26 -6.853 5.547 -1.302 1.00 0.00 C ATOM 365 O VAL A 26 -6.775 6.767 -1.430 1.00 0.00 O ATOM 366 CB VAL A 26 -5.422 4.614 -3.197 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.335 3.499 -4.242 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.098 5.974 -3.819 1.00 0.00 C ATOM 0 H VAL A 26 -7.772 6.030 -3.744 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.989 3.615 -2.183 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.677 4.411 -2.427 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.347 3.509 -4.703 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.501 2.535 -3.760 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.095 3.658 -5.007 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.115 5.934 -4.289 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.849 6.219 -4.570 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.098 6.739 -3.042 1.00 0.00 H new ATOM 378 N THR A 27 -6.987 4.921 -0.141 1.00 0.00 N ATOM 379 CA THR A 27 -7.055 5.664 1.106 1.00 0.00 C ATOM 380 C THR A 27 -6.256 4.948 2.197 1.00 0.00 C ATOM 381 O THR A 27 -5.777 3.835 1.991 1.00 0.00 O ATOM 382 CB THR A 27 -8.530 5.858 1.461 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.842 4.732 2.276 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.450 5.707 0.247 1.00 0.00 C ATOM 0 H THR A 27 -7.050 3.908 -0.038 1.00 0.00 H new ATOM 0 HA THR A 27 -6.598 6.649 1.006 1.00 0.00 H new ATOM 0 HB THR A 27 -8.670 6.845 1.901 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.777 4.787 2.566 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.485 5.854 0.555 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.185 6.451 -0.505 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.335 4.708 -0.175 1.00 0.00 H new ATOM 392 N PRO A 28 -6.135 5.635 3.364 1.00 0.00 N ATOM 393 CA PRO A 28 -5.402 5.077 4.488 1.00 0.00 C ATOM 394 C PRO A 28 -6.212 3.978 5.179 1.00 0.00 C ATOM 395 O PRO A 28 -6.217 3.884 6.405 1.00 0.00 O ATOM 396 CB PRO A 28 -5.113 6.261 5.396 1.00 0.00 C ATOM 397 CG PRO A 28 -6.088 7.351 4.983 1.00 0.00 C ATOM 398 CD PRO A 28 -6.689 6.957 3.644 1.00 0.00 C ATOM 0 HA PRO A 28 -4.476 4.589 4.185 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.249 5.992 6.444 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.082 6.596 5.284 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.870 7.467 5.733 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.577 8.310 4.904 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.778 6.928 3.692 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.423 7.671 2.865 1.00 0.00 H new ATOM 406 N LYS A 29 -6.877 3.175 4.362 1.00 0.00 N ATOM 407 CA LYS A 29 -7.689 2.086 4.879 1.00 0.00 C ATOM 408 C LYS A 29 -8.272 1.291 3.709 1.00 0.00 C ATOM 409 O LYS A 29 -8.217 0.062 3.700 1.00 0.00 O ATOM 410 CB LYS A 29 -8.745 2.619 5.848 1.00 0.00 C ATOM 411 CG LYS A 29 -9.134 1.554 6.875 1.00 0.00 C ATOM 412 CD LYS A 29 -10.654 1.408 6.965 1.00 0.00 C ATOM 413 CE LYS A 29 -11.122 1.430 8.422 1.00 0.00 C ATOM 414 NZ LYS A 29 -12.183 0.421 8.641 1.00 0.00 N ATOM 0 H LYS A 29 -6.870 3.256 3.345 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.077 1.396 5.460 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.361 3.501 6.361 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.628 2.933 5.292 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.689 0.598 6.599 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.732 1.822 7.852 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.134 2.216 6.413 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.962 0.474 6.495 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.279 1.230 9.084 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.497 2.422 8.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.489 0.449 9.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.993 0.629 8.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.813 -0.525 8.420 1.00 0.00 H new ATOM 428 N GLU A 30 -8.819 2.025 2.751 1.00 0.00 N ATOM 429 CA GLU A 30 -9.412 1.403 1.579 1.00 0.00 C ATOM 430 C GLU A 30 -8.323 0.800 0.689 1.00 0.00 C ATOM 431 O GLU A 30 -8.493 -0.291 0.147 1.00 0.00 O ATOM 432 CB GLU A 30 -10.265 2.406 0.799 1.00 0.00 C ATOM 433 CG GLU A 30 -11.754 2.081 0.933 1.00 0.00 C ATOM 434 CD GLU A 30 -12.276 2.468 2.319 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.326 3.688 2.586 1.00 0.00 O ATOM 436 OE2 GLU A 30 -12.614 1.535 3.079 1.00 0.00 O ATOM 0 H GLU A 30 -8.864 3.044 2.762 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.068 0.599 1.911 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.075 3.414 1.167 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.979 2.391 -0.253 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -12.317 2.614 0.166 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.914 1.016 0.764 1.00 0.00 H new ATOM 443 N CYS A 31 -7.229 1.537 0.566 1.00 0.00 N ATOM 444 CA CYS A 31 -6.113 1.088 -0.249 1.00 0.00 C ATOM 445 C CYS A 31 -5.445 -0.092 0.459 1.00 0.00 C ATOM 446 O CYS A 31 -4.857 -0.957 -0.189 1.00 0.00 O ATOM 447 CB CYS A 31 -5.123 2.222 -0.526 1.00 0.00 C ATOM 448 SG CYS A 31 -3.418 1.676 -0.908 1.00 0.00 S ATOM 0 H CYS A 31 -7.092 2.442 1.017 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.478 0.766 -1.224 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.496 2.815 -1.362 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.093 2.880 0.343 1.00 0.00 H new ATOM 453 N ASN A 32 -5.557 -0.090 1.779 1.00 0.00 N ATOM 454 CA ASN A 32 -4.972 -1.150 2.582 1.00 0.00 C ATOM 455 C ASN A 32 -6.025 -2.229 2.840 1.00 0.00 C ATOM 456 O ASN A 32 -5.741 -3.238 3.484 1.00 0.00 O ATOM 457 CB ASN A 32 -4.498 -0.618 3.936 1.00 0.00 C ATOM 458 CG ASN A 32 -5.202 -1.342 5.086 1.00 0.00 C ATOM 459 OD1 ASN A 32 -4.614 -2.128 5.811 1.00 0.00 O ATOM 460 ND2 ASN A 32 -6.489 -1.033 5.212 1.00 0.00 N ATOM 0 H ASN A 32 -6.045 0.629 2.313 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.120 -1.555 2.036 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.420 -0.749 4.025 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.696 0.452 4.000 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -7.047 -1.462 5.950 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -6.919 -0.367 4.570 1.00 0.00 H new ATOM 467 N ASN A 33 -7.220 -1.980 2.325 1.00 0.00 N ATOM 468 CA ASN A 33 -8.317 -2.918 2.492 1.00 0.00 C ATOM 469 C ASN A 33 -8.409 -3.814 1.255 1.00 0.00 C ATOM 470 O ASN A 33 -8.630 -5.019 1.372 1.00 0.00 O ATOM 471 CB ASN A 33 -9.651 -2.184 2.643 1.00 0.00 C ATOM 472 CG ASN A 33 -10.817 -3.173 2.711 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.695 -4.283 3.202 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.950 -2.709 2.191 1.00 0.00 N ATOM 0 H ASN A 33 -7.453 -1.142 1.792 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.124 -3.506 3.390 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.634 -1.574 3.546 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.794 -1.505 1.802 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.786 -3.293 2.187 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.983 -1.769 1.796 1.00 0.00 H new ATOM 481 N ARG A 34 -8.234 -3.192 0.098 1.00 0.00 N ATOM 482 CA ARG A 34 -8.295 -3.919 -1.159 1.00 0.00 C ATOM 483 C ARG A 34 -7.232 -5.019 -1.188 1.00 0.00 C ATOM 484 O ARG A 34 -7.366 -5.997 -1.920 1.00 0.00 O ATOM 485 CB ARG A 34 -8.080 -2.980 -2.348 1.00 0.00 C ATOM 486 CG ARG A 34 -8.745 -3.534 -3.610 1.00 0.00 C ATOM 487 CD ARG A 34 -7.922 -4.679 -4.205 1.00 0.00 C ATOM 488 NE ARG A 34 -7.709 -4.450 -5.652 1.00 0.00 N ATOM 489 CZ ARG A 34 -7.411 -5.417 -6.530 1.00 0.00 C ATOM 490 NH1 ARG A 34 -7.290 -6.685 -6.114 1.00 0.00 N ATOM 491 NH2 ARG A 34 -7.234 -5.117 -7.823 1.00 0.00 N ATOM 0 H ARG A 34 -8.050 -2.193 0.005 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.286 -4.365 -1.237 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.490 -1.996 -2.118 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.012 -2.847 -2.523 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -9.748 -3.888 -3.372 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -8.854 -2.738 -4.347 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -6.962 -4.751 -3.695 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -8.437 -5.627 -4.050 1.00 0.00 H new ATOM 0 HE ARG A 34 -7.795 -3.496 -6.003 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -7.425 -6.914 -5.129 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -7.063 -7.422 -6.782 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -7.326 -4.152 -8.140 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -7.007 -5.854 -8.491 1.00 0.00 H new ATOM 505 N GLY A 35 -6.199 -4.821 -0.381 1.00 0.00 N ATOM 506 CA GLY A 35 -5.114 -5.784 -0.305 1.00 0.00 C ATOM 507 C GLY A 35 -3.817 -5.194 -0.863 1.00 0.00 C ATOM 508 O GLY A 35 -3.380 -5.564 -1.951 1.00 0.00 O ATOM 0 H GLY A 35 -6.091 -4.008 0.225 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.964 -6.087 0.731 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.380 -6.681 -0.864 1.00 0.00 H new ATOM 512 N CYS A 36 -3.238 -4.286 -0.091 1.00 0.00 N ATOM 513 CA CYS A 36 -2.000 -3.641 -0.495 1.00 0.00 C ATOM 514 C CYS A 36 -1.582 -2.669 0.611 1.00 0.00 C ATOM 515 O CYS A 36 -1.931 -2.860 1.775 1.00 0.00 O ATOM 516 CB CYS A 36 -2.142 -2.939 -1.847 1.00 0.00 C ATOM 517 SG CYS A 36 -0.794 -3.283 -3.035 1.00 0.00 S ATOM 0 H CYS A 36 -3.603 -3.982 0.812 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.223 -4.393 -0.630 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.089 -3.236 -2.297 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.193 -1.863 -1.678 1.00 0.00 H new ATOM 522 N CYS A 37 -0.840 -1.648 0.208 1.00 0.00 N ATOM 523 CA CYS A 37 -0.371 -0.646 1.151 1.00 0.00 C ATOM 524 C CYS A 37 -0.763 0.734 0.619 1.00 0.00 C ATOM 525 O CYS A 37 -0.807 0.947 -0.592 1.00 0.00 O ATOM 526 CB CYS A 37 1.135 -0.759 1.392 1.00 0.00 C ATOM 527 SG CYS A 37 1.624 -2.027 2.618 1.00 0.00 S ATOM 0 H CYS A 37 -0.552 -1.493 -0.758 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.841 -0.807 2.121 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.624 -0.983 0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.509 0.210 1.723 1.00 0.00 H new ATOM 532 N PHE A 38 -1.036 1.636 1.550 1.00 0.00 N ATOM 533 CA PHE A 38 -1.422 2.990 1.190 1.00 0.00 C ATOM 534 C PHE A 38 -0.388 4.004 1.682 1.00 0.00 C ATOM 535 O PHE A 38 0.556 3.643 2.384 1.00 0.00 O ATOM 536 CB PHE A 38 -2.761 3.271 1.877 1.00 0.00 C ATOM 537 CG PHE A 38 -3.239 4.717 1.739 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.873 5.119 0.606 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.029 5.602 2.751 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.317 6.462 0.478 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.473 6.945 2.624 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.108 7.346 1.490 1.00 0.00 C ATOM 0 H PHE A 38 -0.998 1.456 2.553 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.493 3.081 0.106 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.518 2.607 1.460 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.673 3.028 2.936 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.039 4.417 -0.197 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.525 5.283 3.651 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.820 6.781 -0.423 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.307 7.647 3.427 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.446 8.367 1.393 1.00 0.00 H new ATOM 552 N ASP A 39 -0.600 5.253 1.295 1.00 0.00 N ATOM 553 CA ASP A 39 0.302 6.322 1.688 1.00 0.00 C ATOM 554 C ASP A 39 -0.178 7.640 1.077 1.00 0.00 C ATOM 555 O ASP A 39 -0.690 7.659 -0.042 1.00 0.00 O ATOM 556 CB ASP A 39 1.722 6.057 1.185 1.00 0.00 C ATOM 557 CG ASP A 39 2.686 7.238 1.317 1.00 0.00 C ATOM 558 OD1 ASP A 39 2.720 8.052 0.370 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.368 7.299 2.364 1.00 0.00 O ATOM 0 H ASP A 39 -1.384 5.549 0.713 1.00 0.00 H new ATOM 0 HA ASP A 39 0.309 6.374 2.777 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.133 5.209 1.733 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.671 5.764 0.136 1.00 0.00 H new ATOM 564 N SER A 40 0.003 8.709 1.837 1.00 0.00 N ATOM 565 CA SER A 40 -0.405 10.028 1.384 1.00 0.00 C ATOM 566 C SER A 40 0.690 11.050 1.694 1.00 0.00 C ATOM 567 O SER A 40 0.443 12.255 1.676 1.00 0.00 O ATOM 568 CB SER A 40 -1.724 10.450 2.034 1.00 0.00 C ATOM 569 OG SER A 40 -1.588 10.647 3.439 1.00 0.00 O ATOM 0 H SER A 40 0.427 8.689 2.764 1.00 0.00 H new ATOM 0 HA SER A 40 -0.559 9.986 0.306 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.078 11.371 1.571 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.481 9.688 1.846 1.00 0.00 H new ATOM 0 HG SER A 40 -2.451 10.917 3.817 1.00 0.00 H new ATOM 575 N ARG A 41 1.877 10.532 1.972 1.00 0.00 N ATOM 576 CA ARG A 41 3.011 11.385 2.286 1.00 0.00 C ATOM 577 C ARG A 41 3.383 12.241 1.073 1.00 0.00 C ATOM 578 O ARG A 41 3.572 13.450 1.197 1.00 0.00 O ATOM 579 CB ARG A 41 4.225 10.554 2.706 1.00 0.00 C ATOM 580 CG ARG A 41 5.049 11.286 3.767 1.00 0.00 C ATOM 581 CD ARG A 41 6.271 11.963 3.143 1.00 0.00 C ATOM 582 NE ARG A 41 7.026 12.702 4.179 1.00 0.00 N ATOM 583 CZ ARG A 41 7.922 12.139 5.001 1.00 0.00 C ATOM 584 NH1 ARG A 41 8.181 10.827 4.912 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.559 12.887 5.912 1.00 0.00 N ATOM 0 H ARG A 41 2.078 9.532 1.986 1.00 0.00 H new ATOM 0 HA ARG A 41 2.721 12.030 3.116 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.894 9.592 3.097 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.848 10.347 1.836 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.429 12.033 4.263 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.371 10.580 4.533 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.913 11.215 2.678 1.00 0.00 H new ATOM 0 HD3 ARG A 41 5.955 12.647 2.355 1.00 0.00 H new ATOM 0 HE ARG A 41 6.854 13.703 4.273 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.696 10.257 4.219 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.863 10.398 5.538 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.362 13.885 5.980 1.00 0.00 H new ATOM 0 HH22 ARG A 41 9.241 12.458 6.538 1.00 0.00 H new ATOM 599 N ILE A 42 3.476 11.581 -0.072 1.00 0.00 N ATOM 600 CA ILE A 42 3.821 12.266 -1.305 1.00 0.00 C ATOM 601 C ILE A 42 2.998 11.683 -2.455 1.00 0.00 C ATOM 602 O ILE A 42 2.897 10.465 -2.596 1.00 0.00 O ATOM 603 CB ILE A 42 5.332 12.215 -1.542 1.00 0.00 C ATOM 604 CG1 ILE A 42 5.968 11.053 -0.775 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.987 13.554 -1.200 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.417 9.710 -1.259 1.00 0.00 C ATOM 0 H ILE A 42 3.318 10.578 -0.171 1.00 0.00 H new ATOM 0 HA ILE A 42 3.568 13.324 -1.236 1.00 0.00 H new ATOM 0 HB ILE A 42 5.505 12.034 -2.603 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.050 11.075 -0.906 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.774 11.167 0.291 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.061 13.490 -1.378 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.562 14.338 -1.827 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.806 13.790 -0.151 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.885 8.901 -0.698 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.338 9.682 -1.104 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.634 9.589 -2.320 1.00 0.00 H new ATOM 618 N PRO A 43 2.416 12.603 -3.270 1.00 0.00 N ATOM 619 CA PRO A 43 1.605 12.193 -4.404 1.00 0.00 C ATOM 620 C PRO A 43 2.482 11.682 -5.549 1.00 0.00 C ATOM 621 O PRO A 43 2.125 10.720 -6.227 1.00 0.00 O ATOM 622 CB PRO A 43 0.798 13.426 -4.777 1.00 0.00 C ATOM 623 CG PRO A 43 1.521 14.604 -4.145 1.00 0.00 C ATOM 624 CD PRO A 43 2.514 14.054 -3.135 1.00 0.00 C ATOM 0 HA PRO A 43 0.945 11.358 -4.169 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.737 13.540 -5.859 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.224 13.351 -4.406 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.036 15.189 -4.907 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.810 15.271 -3.657 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.525 14.404 -3.343 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.268 14.375 -2.123 1.00 0.00 H new ATOM 632 N GLY A 44 3.612 12.350 -5.730 1.00 0.00 N ATOM 633 CA GLY A 44 4.542 11.976 -6.781 1.00 0.00 C ATOM 634 C GLY A 44 4.644 10.454 -6.907 1.00 0.00 C ATOM 635 O GLY A 44 4.629 9.917 -8.013 1.00 0.00 O ATOM 0 H GLY A 44 3.904 13.148 -5.166 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.215 12.402 -7.730 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.526 12.393 -6.567 1.00 0.00 H new ATOM 639 N VAL A 45 4.747 9.803 -5.758 1.00 0.00 N ATOM 640 CA VAL A 45 4.852 8.354 -5.726 1.00 0.00 C ATOM 641 C VAL A 45 3.448 7.746 -5.713 1.00 0.00 C ATOM 642 O VAL A 45 2.460 8.460 -5.550 1.00 0.00 O ATOM 643 CB VAL A 45 5.704 7.917 -4.532 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.728 8.994 -4.166 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.824 7.566 -3.330 1.00 0.00 C ATOM 0 H VAL A 45 4.760 10.252 -4.842 1.00 0.00 H new ATOM 0 HA VAL A 45 5.357 7.988 -6.620 1.00 0.00 H new ATOM 0 HB VAL A 45 6.251 7.019 -4.821 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.320 8.659 -3.315 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.385 9.175 -5.017 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.209 9.916 -3.906 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.454 7.259 -2.495 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.238 8.439 -3.041 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.152 6.750 -3.597 1.00 0.00 H new ATOM 655 N PRO A 46 3.404 6.398 -5.891 1.00 0.00 N ATOM 656 CA PRO A 46 2.137 5.686 -5.901 1.00 0.00 C ATOM 657 C PRO A 46 1.572 5.552 -4.486 1.00 0.00 C ATOM 658 O PRO A 46 1.896 4.605 -3.771 1.00 0.00 O ATOM 659 CB PRO A 46 2.446 4.345 -6.546 1.00 0.00 C ATOM 660 CG PRO A 46 3.953 4.172 -6.450 1.00 0.00 C ATOM 661 CD PRO A 46 4.554 5.520 -6.086 1.00 0.00 C ATOM 0 HA PRO A 46 1.362 6.213 -6.458 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.927 3.536 -6.032 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.116 4.326 -7.585 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.204 3.426 -5.696 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.358 3.817 -7.398 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.159 5.453 -5.182 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.205 5.890 -6.878 1.00 0.00 H new ATOM 669 N TRP A 47 0.737 6.515 -4.123 1.00 0.00 N ATOM 670 CA TRP A 47 0.123 6.516 -2.806 1.00 0.00 C ATOM 671 C TRP A 47 -0.111 5.062 -2.392 1.00 0.00 C ATOM 672 O TRP A 47 0.318 4.642 -1.318 1.00 0.00 O ATOM 673 CB TRP A 47 -1.157 7.354 -2.799 1.00 0.00 C ATOM 674 CG TRP A 47 -0.937 8.823 -2.434 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.153 9.572 -2.646 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.882 9.697 -1.779 1.00 0.00 C ATOM 677 NE1 TRP A 47 -0.018 10.859 -2.178 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.294 10.938 -1.634 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.188 9.448 -1.324 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.940 12.026 -1.035 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.820 10.545 -0.728 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.243 11.800 -0.575 1.00 0.00 C ATOM 0 H TRP A 47 0.471 7.300 -4.718 1.00 0.00 H new ATOM 0 HA TRP A 47 0.781 6.984 -2.074 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.619 7.301 -3.785 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.862 6.916 -2.092 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.053 9.214 -3.123 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.667 11.614 -2.223 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.667 8.485 -1.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.459 12.988 -0.933 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.826 10.407 -0.361 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.797 12.598 -0.103 1.00 0.00 H new ATOM 693 N CYS A 48 -0.791 4.334 -3.265 1.00 0.00 N ATOM 694 CA CYS A 48 -1.087 2.936 -3.003 1.00 0.00 C ATOM 695 C CYS A 48 -0.010 2.082 -3.675 1.00 0.00 C ATOM 696 O CYS A 48 0.049 2.004 -4.901 1.00 0.00 O ATOM 697 CB CYS A 48 -2.493 2.557 -3.476 1.00 0.00 C ATOM 698 SG CYS A 48 -3.172 1.035 -2.721 1.00 0.00 S ATOM 0 H CYS A 48 -1.145 4.686 -4.154 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.075 2.755 -1.928 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.169 3.385 -3.261 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.476 2.432 -4.559 1.00 0.00 H new ATOM 703 N PHE A 49 0.815 1.464 -2.843 1.00 0.00 N ATOM 704 CA PHE A 49 1.887 0.620 -3.341 1.00 0.00 C ATOM 705 C PHE A 49 1.871 -0.748 -2.656 1.00 0.00 C ATOM 706 O PHE A 49 1.164 -0.943 -1.668 1.00 0.00 O ATOM 707 CB PHE A 49 3.203 1.327 -3.013 1.00 0.00 C ATOM 708 CG PHE A 49 3.276 1.875 -1.586 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.389 1.021 -0.534 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.227 3.217 -1.371 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.456 1.530 0.790 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.295 3.726 -0.047 1.00 0.00 C ATOM 713 CZ PHE A 49 3.408 2.872 1.006 1.00 0.00 C ATOM 0 H PHE A 49 0.762 1.531 -1.827 1.00 0.00 H new ATOM 0 HA PHE A 49 1.768 0.461 -4.413 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.026 0.629 -3.166 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.347 2.149 -3.715 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.428 -0.045 -0.705 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.136 3.895 -2.207 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.545 0.851 1.625 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.257 4.792 0.124 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.460 3.259 2.013 1.00 0.00 H new ATOM 723 N LYS A 50 2.660 -1.660 -3.206 1.00 0.00 N ATOM 724 CA LYS A 50 2.745 -3.003 -2.660 1.00 0.00 C ATOM 725 C LYS A 50 3.489 -2.959 -1.323 1.00 0.00 C ATOM 726 O LYS A 50 4.171 -1.982 -1.020 1.00 0.00 O ATOM 727 CB LYS A 50 3.370 -3.958 -3.680 1.00 0.00 C ATOM 728 CG LYS A 50 2.434 -4.177 -4.870 1.00 0.00 C ATOM 729 CD LYS A 50 2.519 -5.618 -5.377 1.00 0.00 C ATOM 730 CE LYS A 50 2.696 -5.656 -6.896 1.00 0.00 C ATOM 731 NZ LYS A 50 1.731 -6.597 -7.507 1.00 0.00 N ATOM 0 H LYS A 50 3.246 -1.494 -4.024 1.00 0.00 H new ATOM 0 HA LYS A 50 1.748 -3.396 -2.459 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.320 -3.552 -4.029 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.588 -4.914 -3.203 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.409 -3.951 -4.577 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.695 -3.489 -5.674 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.355 -6.127 -4.897 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.614 -6.159 -5.099 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.552 -4.658 -7.310 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.714 -5.959 -7.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.865 -6.611 -8.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.888 -7.552 -7.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.761 -6.291 -7.288 1.00 0.00 H new ATOM 745 N PRO A 51 3.327 -4.059 -0.539 1.00 0.00 N ATOM 746 CA PRO A 51 3.975 -4.155 0.758 1.00 0.00 C ATOM 747 C PRO A 51 5.470 -4.441 0.604 1.00 0.00 C ATOM 748 O PRO A 51 5.855 -5.461 0.033 1.00 0.00 O ATOM 749 CB PRO A 51 3.230 -5.260 1.489 1.00 0.00 C ATOM 750 CG PRO A 51 2.504 -6.054 0.415 1.00 0.00 C ATOM 751 CD PRO A 51 2.527 -5.235 -0.865 1.00 0.00 C ATOM 0 HA PRO A 51 3.930 -3.223 1.321 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.920 -5.895 2.045 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.526 -4.845 2.211 1.00 0.00 H new ATOM 0 HG2 PRO A 51 2.988 -7.018 0.260 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.477 -6.258 0.719 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.968 -5.798 -1.687 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.520 -4.955 -1.174 1.00 0.00 H new ATOM 759 N LEU A 52 6.273 -3.524 1.124 1.00 0.00 N ATOM 760 CA LEU A 52 7.717 -3.665 1.052 1.00 0.00 C ATOM 761 C LEU A 52 8.086 -5.146 1.164 1.00 0.00 C ATOM 762 O LEU A 52 7.549 -5.861 2.009 1.00 0.00 O ATOM 763 CB LEU A 52 8.395 -2.781 2.100 1.00 0.00 C ATOM 764 CG LEU A 52 9.912 -2.937 2.229 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.498 -1.855 3.138 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.279 -4.345 2.703 1.00 0.00 C ATOM 0 H LEU A 52 5.950 -2.680 1.597 1.00 0.00 H new ATOM 0 HA LEU A 52 8.087 -3.316 0.088 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.175 -1.740 1.865 1.00 0.00 H new ATOM 0 HB3 LEU A 52 7.944 -2.991 3.070 1.00 0.00 H new ATOM 0 HG LEU A 52 10.355 -2.804 1.242 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.577 -1.988 3.213 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.282 -0.872 2.720 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.053 -1.933 4.130 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.362 -4.430 2.787 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.824 -4.531 3.676 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.912 -5.078 1.985 1.00 0.00 H new ATOM 778 N GLN A 53 9.001 -5.562 0.300 1.00 0.00 N ATOM 779 CA GLN A 53 9.448 -6.945 0.292 1.00 0.00 C ATOM 780 C GLN A 53 10.082 -7.305 1.637 1.00 0.00 C ATOM 781 O GLN A 53 11.304 -7.298 1.774 1.00 0.00 O ATOM 782 CB GLN A 53 10.423 -7.199 -0.859 1.00 0.00 C ATOM 783 CG GLN A 53 11.464 -6.081 -0.953 1.00 0.00 C ATOM 784 CD GLN A 53 11.184 -5.171 -2.151 1.00 0.00 C ATOM 785 OE1 GLN A 53 10.812 -5.613 -3.226 1.00 0.00 O ATOM 786 NE2 GLN A 53 11.384 -3.879 -1.908 1.00 0.00 N ATOM 0 H GLN A 53 9.445 -4.966 -0.399 1.00 0.00 H new ATOM 0 HA GLN A 53 8.580 -7.586 0.138 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.924 -8.156 -0.711 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.873 -7.269 -1.798 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.455 -5.493 -0.035 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.460 -6.514 -1.045 1.00 0.00 H new ATOM 0 HE21 GLN A 53 11.696 -3.576 -0.985 1.00 0.00 H new ATOM 0 HE22 GLN A 53 11.226 -3.191 -2.644 1.00 0.00 H new