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 Set 1.1: A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 33 ASN : amide:sc= -1.7! K(o=-1.7!,f=-0.76) USER MOD Single : A 10 GLN : amide:sc= 0.139 X(o=0.14,f=0) USER MOD Single : A 16 LYS NZ :NH3+ -156:sc= 1.15 (180deg=0.914) USER MOD Single : A 23 TYR OH : rot -157:sc= -1.16 USER MOD Single : A 25 HIS : no HD1:sc= -10.5! C(o=-10!,f=-8.1!) USER MOD Single : A 27 THR OG1 : rot 116:sc= -0.498 USER MOD Single : A 32 ASN : amide:sc= -2.84! K(o=-2.8!,f=-1.8) 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= -0.48 X(o=-0.48,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.430 -3.057 6.537 1.00 0.00 N ATOM 130 CA GLN A 10 5.136 -3.530 5.195 1.00 0.00 C ATOM 131 C GLN A 10 4.979 -2.347 4.238 1.00 0.00 C ATOM 132 O GLN A 10 5.281 -2.460 3.051 1.00 0.00 O ATOM 133 CB GLN A 10 3.885 -4.411 5.186 1.00 0.00 C ATOM 134 CG GLN A 10 3.722 -5.146 6.518 1.00 0.00 C ATOM 135 CD GLN A 10 4.592 -6.404 6.561 1.00 0.00 C ATOM 136 OE1 GLN A 10 4.135 -7.513 6.340 1.00 0.00 O ATOM 137 NE2 GLN A 10 5.867 -6.170 6.856 1.00 0.00 N ATOM 0 HA GLN A 10 5.973 -4.140 4.854 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.005 -3.797 4.995 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.951 -5.134 4.373 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.995 -4.483 7.339 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.676 -5.418 6.662 1.00 0.00 H new ATOM 0 HE21 GLN A 10 6.183 -5.216 7.030 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.529 -6.944 6.908 1.00 0.00 H new ATOM 146 N CYS A 11 4.508 -1.238 4.790 1.00 0.00 N ATOM 147 CA CYS A 11 4.308 -0.035 4.000 1.00 0.00 C ATOM 148 C CYS A 11 5.294 1.029 4.487 1.00 0.00 C ATOM 149 O CYS A 11 4.933 2.195 4.633 1.00 0.00 O ATOM 150 CB CYS A 11 2.860 0.454 4.071 1.00 0.00 C ATOM 151 SG CYS A 11 1.637 -0.832 4.517 1.00 0.00 S ATOM 0 H CYS A 11 4.259 -1.148 5.775 1.00 0.00 H new ATOM 0 HA CYS A 11 4.498 -0.251 2.949 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.799 1.262 4.800 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.586 0.876 3.104 1.00 0.00 H new ATOM 156 N ALA A 12 6.521 0.588 4.725 1.00 0.00 N ATOM 157 CA ALA A 12 7.562 1.488 5.192 1.00 0.00 C ATOM 158 C ALA A 12 8.591 1.693 4.079 1.00 0.00 C ATOM 159 O ALA A 12 9.795 1.626 4.321 1.00 0.00 O ATOM 160 CB ALA A 12 8.189 0.924 6.469 1.00 0.00 C ATOM 0 H ALA A 12 6.817 -0.380 4.603 1.00 0.00 H new ATOM 0 HA ALA A 12 7.143 2.464 5.437 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.970 1.599 6.820 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.423 0.825 7.238 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.622 -0.054 6.260 1.00 0.00 H new ATOM 166 N VAL A 13 8.079 1.937 2.881 1.00 0.00 N ATOM 167 CA VAL A 13 8.939 2.152 1.730 1.00 0.00 C ATOM 168 C VAL A 13 9.338 3.628 1.665 1.00 0.00 C ATOM 169 O VAL A 13 8.570 4.500 2.068 1.00 0.00 O ATOM 170 CB VAL A 13 8.242 1.664 0.458 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.235 0.982 -0.485 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.076 0.732 0.795 1.00 0.00 C ATOM 0 H VAL A 13 7.080 1.990 2.683 1.00 0.00 H new ATOM 0 HA VAL A 13 9.857 1.572 1.825 1.00 0.00 H new ATOM 0 HB VAL A 13 7.837 2.535 -0.057 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.713 0.645 -1.381 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.016 1.689 -0.764 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.684 0.125 0.017 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.598 0.400 -0.126 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.449 -0.133 1.343 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.350 1.265 1.409 1.00 0.00 H new ATOM 182 N PRO A 14 10.570 3.867 1.140 1.00 0.00 N ATOM 183 CA PRO A 14 11.080 5.222 1.017 1.00 0.00 C ATOM 184 C PRO A 14 10.405 5.959 -0.142 1.00 0.00 C ATOM 185 O PRO A 14 10.719 7.117 -0.412 1.00 0.00 O ATOM 186 CB PRO A 14 12.579 5.062 0.827 1.00 0.00 C ATOM 187 CG PRO A 14 12.792 3.623 0.386 1.00 0.00 C ATOM 188 CD PRO A 14 11.506 2.859 0.653 1.00 0.00 C ATOM 0 HA PRO A 14 10.866 5.833 1.894 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.954 5.760 0.078 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.115 5.270 1.753 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.048 3.582 -0.673 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.622 3.175 0.932 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.135 2.379 -0.253 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.659 2.072 1.391 1.00 0.00 H new ATOM 196 N ALA A 15 9.491 5.257 -0.795 1.00 0.00 N ATOM 197 CA ALA A 15 8.769 5.830 -1.918 1.00 0.00 C ATOM 198 C ALA A 15 9.537 5.545 -3.210 1.00 0.00 C ATOM 199 O ALA A 15 8.974 5.624 -4.301 1.00 0.00 O ATOM 200 CB ALA A 15 8.561 7.327 -1.681 1.00 0.00 C ATOM 0 H ALA A 15 9.234 4.296 -0.568 1.00 0.00 H new ATOM 0 HA ALA A 15 7.783 5.375 -2.013 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.019 7.757 -2.524 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.986 7.474 -0.767 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.529 7.818 -1.584 1.00 0.00 H new ATOM 206 N LYS A 16 10.810 5.219 -3.045 1.00 0.00 N ATOM 207 CA LYS A 16 11.661 4.922 -4.185 1.00 0.00 C ATOM 208 C LYS A 16 11.672 3.412 -4.427 1.00 0.00 C ATOM 209 O LYS A 16 12.468 2.913 -5.221 1.00 0.00 O ATOM 210 CB LYS A 16 13.054 5.524 -3.985 1.00 0.00 C ATOM 211 CG LYS A 16 13.719 4.961 -2.727 1.00 0.00 C ATOM 212 CD LYS A 16 13.979 3.460 -2.869 1.00 0.00 C ATOM 213 CE LYS A 16 15.169 3.026 -2.012 1.00 0.00 C ATOM 214 NZ LYS A 16 15.365 1.562 -2.099 1.00 0.00 N ATOM 0 H LYS A 16 11.273 5.154 -2.139 1.00 0.00 H new ATOM 0 HA LYS A 16 11.265 5.387 -5.088 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.675 5.311 -4.855 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.978 6.608 -3.906 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.660 5.481 -2.545 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.081 5.143 -1.862 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.090 2.904 -2.572 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.172 3.218 -3.914 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.071 3.540 -2.345 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.002 3.315 -0.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 15.867 1.228 -1.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.440 1.091 -2.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.926 1.337 -2.945 1.00 0.00 H new ATOM 228 N ASP A 17 10.780 2.726 -3.728 1.00 0.00 N ATOM 229 CA ASP A 17 10.678 1.282 -3.857 1.00 0.00 C ATOM 230 C ASP A 17 9.205 0.890 -3.997 1.00 0.00 C ATOM 231 O ASP A 17 8.848 -0.272 -3.810 1.00 0.00 O ATOM 232 CB ASP A 17 11.240 0.577 -2.621 1.00 0.00 C ATOM 233 CG ASP A 17 12.488 -0.271 -2.872 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.455 -1.055 -3.846 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.447 -0.117 -2.085 1.00 0.00 O ATOM 0 H ASP A 17 10.121 3.143 -3.070 1.00 0.00 H new ATOM 0 HA ASP A 17 11.250 0.980 -4.735 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.476 1.329 -1.868 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.463 -0.062 -2.201 1.00 0.00 H new ATOM 240 N ARG A 18 8.390 1.882 -4.324 1.00 0.00 N ATOM 241 CA ARG A 18 6.965 1.656 -4.491 1.00 0.00 C ATOM 242 C ARG A 18 6.691 0.950 -5.820 1.00 0.00 C ATOM 243 O ARG A 18 6.987 1.490 -6.886 1.00 0.00 O ATOM 244 CB ARG A 18 6.189 2.974 -4.451 1.00 0.00 C ATOM 245 CG ARG A 18 6.679 3.865 -3.308 1.00 0.00 C ATOM 246 CD ARG A 18 6.395 3.220 -1.950 1.00 0.00 C ATOM 247 NE ARG A 18 6.432 4.247 -0.884 1.00 0.00 N ATOM 248 CZ ARG A 18 5.581 5.278 -0.806 1.00 0.00 C ATOM 249 NH1 ARG A 18 4.621 5.427 -1.729 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.689 6.161 0.196 1.00 0.00 N ATOM 0 H ARG A 18 8.690 2.845 -4.478 1.00 0.00 H new ATOM 0 HA ARG A 18 6.631 1.026 -3.666 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.305 3.497 -5.400 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.125 2.770 -4.327 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.749 4.043 -3.414 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.188 4.836 -3.363 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.419 2.735 -1.965 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.133 2.444 -1.745 1.00 0.00 H new ATOM 0 HE ARG A 18 7.150 4.164 -0.164 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.538 4.755 -2.492 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.973 6.213 -1.669 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.419 6.048 0.899 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.041 6.946 0.256 1.00 0.00 H new ATOM 264 N VAL A 19 6.129 -0.245 -5.715 1.00 0.00 N ATOM 265 CA VAL A 19 5.813 -1.030 -6.896 1.00 0.00 C ATOM 266 C VAL A 19 4.471 -0.565 -7.467 1.00 0.00 C ATOM 267 O VAL A 19 4.077 -0.984 -8.554 1.00 0.00 O ATOM 268 CB VAL A 19 5.833 -2.521 -6.554 1.00 0.00 C ATOM 269 CG1 VAL A 19 6.026 -3.369 -7.813 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.911 -2.831 -5.514 1.00 0.00 C ATOM 0 H VAL A 19 5.884 -0.689 -4.830 1.00 0.00 H new ATOM 0 HA VAL A 19 6.566 -0.878 -7.669 1.00 0.00 H new ATOM 0 HB VAL A 19 4.866 -2.778 -6.121 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.037 -4.425 -7.542 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.207 -3.181 -8.508 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.972 -3.106 -8.287 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.904 -3.897 -5.289 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.888 -2.550 -5.908 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.711 -2.267 -4.603 1.00 0.00 H new ATOM 280 N ASP A 20 3.807 0.295 -6.708 1.00 0.00 N ATOM 281 CA ASP A 20 2.519 0.821 -7.125 1.00 0.00 C ATOM 282 C ASP A 20 1.557 -0.342 -7.380 1.00 0.00 C ATOM 283 O ASP A 20 1.717 -1.085 -8.347 1.00 0.00 O ATOM 284 CB ASP A 20 2.645 1.623 -8.422 1.00 0.00 C ATOM 285 CG ASP A 20 1.324 1.897 -9.143 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.774 0.928 -9.710 1.00 0.00 O ATOM 287 OD2 ASP A 20 0.893 3.071 -9.112 1.00 0.00 O ATOM 0 H ASP A 20 4.137 0.640 -5.807 1.00 0.00 H new ATOM 0 HA ASP A 20 2.148 1.472 -6.333 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.123 2.576 -8.197 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.308 1.086 -9.101 1.00 0.00 H new ATOM 292 N CYS A 21 0.578 -0.462 -6.495 1.00 0.00 N ATOM 293 CA CYS A 21 -0.410 -1.521 -6.611 1.00 0.00 C ATOM 294 C CYS A 21 -1.407 -1.130 -7.704 1.00 0.00 C ATOM 295 O CYS A 21 -2.114 -1.983 -8.238 1.00 0.00 O ATOM 296 CB CYS A 21 -1.106 -1.795 -5.276 1.00 0.00 C ATOM 297 SG CYS A 21 -1.388 -3.565 -4.908 1.00 0.00 S ATOM 0 H CYS A 21 0.448 0.157 -5.695 1.00 0.00 H new ATOM 0 HA CYS A 21 0.083 -2.453 -6.886 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.507 -1.362 -4.474 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.066 -1.279 -5.270 1.00 0.00 H new ATOM 302 N GLY A 22 -1.431 0.160 -8.005 1.00 0.00 N ATOM 303 CA GLY A 22 -2.329 0.675 -9.025 1.00 0.00 C ATOM 304 C GLY A 22 -3.789 0.548 -8.584 1.00 0.00 C ATOM 305 O GLY A 22 -4.420 -0.484 -8.804 1.00 0.00 O ATOM 0 H GLY A 22 -0.843 0.864 -7.560 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.096 1.721 -9.226 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.178 0.130 -9.957 1.00 0.00 H new ATOM 309 N TYR A 23 -4.282 1.613 -7.969 1.00 0.00 N ATOM 310 CA TYR A 23 -5.656 1.634 -7.495 1.00 0.00 C ATOM 311 C TYR A 23 -6.298 3.001 -7.738 1.00 0.00 C ATOM 312 O TYR A 23 -5.621 4.027 -7.690 1.00 0.00 O ATOM 313 CB TYR A 23 -5.586 1.376 -5.989 1.00 0.00 C ATOM 314 CG TYR A 23 -5.640 -0.105 -5.608 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.789 -0.834 -5.837 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.540 -0.711 -5.036 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.840 -2.228 -5.478 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.591 -2.105 -4.678 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.739 -2.794 -4.916 1.00 0.00 C ATOM 320 OH TYR A 23 -5.787 -4.111 -4.578 1.00 0.00 O ATOM 0 H TYR A 23 -3.755 2.467 -7.788 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.255 0.889 -8.019 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.664 1.807 -5.599 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.412 1.896 -5.503 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.650 -0.360 -6.285 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.641 -0.140 -4.857 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.733 -2.811 -5.651 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.737 -2.592 -4.231 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.117 -4.296 -3.887 1.00 0.00 H new ATOM 330 N PRO A 24 -7.632 2.971 -7.999 1.00 0.00 N ATOM 331 CA PRO A 24 -8.374 4.196 -8.249 1.00 0.00 C ATOM 332 C PRO A 24 -8.611 4.968 -6.950 1.00 0.00 C ATOM 333 O PRO A 24 -7.950 5.972 -6.691 1.00 0.00 O ATOM 334 CB PRO A 24 -9.663 3.745 -8.916 1.00 0.00 C ATOM 335 CG PRO A 24 -9.804 2.266 -8.596 1.00 0.00 C ATOM 336 CD PRO A 24 -8.467 1.775 -8.064 1.00 0.00 C ATOM 0 HA PRO A 24 -7.833 4.893 -8.889 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.516 4.309 -8.538 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.624 3.909 -9.993 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.590 2.108 -7.857 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.088 1.708 -9.488 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.576 1.315 -7.082 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.031 1.023 -8.722 1.00 0.00 H new ATOM 344 N HIS A 25 -9.557 4.469 -6.167 1.00 0.00 N ATOM 345 CA HIS A 25 -9.889 5.099 -4.901 1.00 0.00 C ATOM 346 C HIS A 25 -8.976 4.555 -3.801 1.00 0.00 C ATOM 347 O HIS A 25 -9.350 3.634 -3.077 1.00 0.00 O ATOM 348 CB HIS A 25 -11.375 4.922 -4.579 1.00 0.00 C ATOM 349 CG HIS A 25 -11.766 3.502 -4.248 1.00 0.00 C ATOM 350 ND1 HIS A 25 -13.004 3.167 -3.728 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.071 2.334 -4.369 1.00 0.00 C ATOM 352 CE1 HIS A 25 -13.041 1.855 -3.547 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.842 1.341 -3.944 1.00 0.00 N ATOM 0 H HIS A 25 -10.104 3.636 -6.385 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.717 6.173 -4.970 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.633 5.565 -3.737 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.964 5.261 -5.431 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.064 2.235 -4.747 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.874 1.292 -3.154 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.581 0.355 -3.918 1.00 0.00 H new ATOM 362 N VAL A 26 -7.795 5.149 -3.710 1.00 0.00 N ATOM 363 CA VAL A 26 -6.824 4.735 -2.710 1.00 0.00 C ATOM 364 C VAL A 26 -6.952 5.634 -1.479 1.00 0.00 C ATOM 365 O VAL A 26 -7.059 6.853 -1.604 1.00 0.00 O ATOM 366 CB VAL A 26 -5.418 4.742 -3.312 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.282 3.675 -4.400 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.060 6.128 -3.855 1.00 0.00 C ATOM 0 H VAL A 26 -7.488 5.913 -4.312 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.020 3.712 -2.387 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.712 4.502 -2.517 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.273 3.701 -4.811 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.473 2.691 -3.971 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.003 3.871 -5.194 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.055 6.105 -4.277 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.773 6.411 -4.630 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.097 6.857 -3.045 1.00 0.00 H new ATOM 378 N THR A 27 -6.937 4.998 -0.317 1.00 0.00 N ATOM 379 CA THR A 27 -7.050 5.725 0.936 1.00 0.00 C ATOM 380 C THR A 27 -6.300 4.990 2.049 1.00 0.00 C ATOM 381 O THR A 27 -5.845 3.863 1.857 1.00 0.00 O ATOM 382 CB THR A 27 -8.537 5.924 1.235 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.923 4.722 1.895 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.392 5.943 -0.034 1.00 0.00 C ATOM 0 H THR A 27 -6.848 3.987 -0.217 1.00 0.00 H new ATOM 0 HA THR A 27 -6.583 6.707 0.866 1.00 0.00 H new ATOM 0 HB THR A 27 -8.675 6.858 1.780 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.196 4.926 2.814 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.439 6.087 0.235 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.067 6.759 -0.679 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.280 4.996 -0.562 1.00 0.00 H new ATOM 392 N PRO A 28 -6.190 5.676 3.218 1.00 0.00 N ATOM 393 CA PRO A 28 -5.503 5.100 4.362 1.00 0.00 C ATOM 394 C PRO A 28 -6.360 4.024 5.032 1.00 0.00 C ATOM 395 O PRO A 28 -6.391 3.925 6.258 1.00 0.00 O ATOM 396 CB PRO A 28 -5.206 6.278 5.276 1.00 0.00 C ATOM 397 CG PRO A 28 -6.141 7.393 4.836 1.00 0.00 C ATOM 398 CD PRO A 28 -6.716 7.012 3.482 1.00 0.00 C ATOM 0 HA PRO A 28 -4.583 4.586 4.085 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.376 6.015 6.320 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.164 6.586 5.190 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.940 7.531 5.565 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.603 8.339 4.770 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.806 7.012 3.501 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.410 7.718 2.709 1.00 0.00 H new ATOM 406 N LYS A 29 -7.035 3.246 4.199 1.00 0.00 N ATOM 407 CA LYS A 29 -7.890 2.181 4.695 1.00 0.00 C ATOM 408 C LYS A 29 -8.482 1.414 3.511 1.00 0.00 C ATOM 409 O LYS A 29 -8.493 0.184 3.507 1.00 0.00 O ATOM 410 CB LYS A 29 -8.943 2.743 5.653 1.00 0.00 C ATOM 411 CG LYS A 29 -9.399 1.678 6.652 1.00 0.00 C ATOM 412 CD LYS A 29 -10.437 0.745 6.025 1.00 0.00 C ATOM 413 CE LYS A 29 -10.836 -0.366 6.998 1.00 0.00 C ATOM 414 NZ LYS A 29 -10.761 -1.687 6.336 1.00 0.00 N ATOM 0 H LYS A 29 -7.007 3.332 3.183 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.310 1.467 5.279 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.532 3.598 6.190 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.800 3.105 5.085 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.539 1.098 6.988 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.823 2.159 7.533 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.320 1.317 5.739 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.033 0.306 5.113 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.178 -0.350 7.867 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.849 -0.192 7.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.035 -2.429 7.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.407 -1.704 5.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.788 -1.857 6.010 1.00 0.00 H new ATOM 428 N GLU A 30 -8.960 2.172 2.536 1.00 0.00 N ATOM 429 CA GLU A 30 -9.552 1.579 1.349 1.00 0.00 C ATOM 430 C GLU A 30 -8.468 0.945 0.475 1.00 0.00 C ATOM 431 O GLU A 30 -8.664 -0.137 -0.076 1.00 0.00 O ATOM 432 CB GLU A 30 -10.355 2.616 0.560 1.00 0.00 C ATOM 433 CG GLU A 30 -10.910 2.012 -0.732 1.00 0.00 C ATOM 434 CD GLU A 30 -12.366 2.430 -0.951 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.590 3.650 -1.099 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.221 1.519 -0.966 1.00 0.00 O ATOM 0 H GLU A 30 -8.950 3.192 2.543 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.242 0.796 1.664 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.175 2.989 1.173 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.720 3.470 0.323 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.304 2.335 -1.578 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.843 0.925 -0.688 1.00 0.00 H new ATOM 443 N CYS A 31 -7.348 1.646 0.375 1.00 0.00 N ATOM 444 CA CYS A 31 -6.233 1.166 -0.423 1.00 0.00 C ATOM 445 C CYS A 31 -5.614 -0.037 0.293 1.00 0.00 C ATOM 446 O CYS A 31 -5.110 -0.955 -0.352 1.00 0.00 O ATOM 447 CB CYS A 31 -5.204 2.269 -0.679 1.00 0.00 C ATOM 448 SG CYS A 31 -3.502 1.673 -0.990 1.00 0.00 S ATOM 0 H CYS A 31 -7.189 2.543 0.834 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.591 0.859 -1.406 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.530 2.859 -1.536 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.188 2.938 0.181 1.00 0.00 H new ATOM 453 N ASN A 32 -5.673 0.007 1.615 1.00 0.00 N ATOM 454 CA ASN A 32 -5.125 -1.068 2.425 1.00 0.00 C ATOM 455 C ASN A 32 -6.212 -2.113 2.681 1.00 0.00 C ATOM 456 O ASN A 32 -5.959 -3.133 3.321 1.00 0.00 O ATOM 457 CB ASN A 32 -4.643 -0.546 3.780 1.00 0.00 C ATOM 458 CG ASN A 32 -5.397 -1.220 4.928 1.00 0.00 C ATOM 459 OD1 ASN A 32 -4.854 -2.011 5.682 1.00 0.00 O ATOM 460 ND2 ASN A 32 -6.676 -0.866 5.017 1.00 0.00 N ATOM 0 H ASN A 32 -6.092 0.770 2.146 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.283 -1.501 1.885 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.574 -0.730 3.885 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.787 0.533 3.830 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -7.265 -1.262 5.749 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.068 -0.198 4.353 1.00 0.00 H new ATOM 467 N ASN A 33 -7.399 -1.825 2.167 1.00 0.00 N ATOM 468 CA ASN A 33 -8.525 -2.727 2.332 1.00 0.00 C ATOM 469 C ASN A 33 -8.685 -3.573 1.067 1.00 0.00 C ATOM 470 O ASN A 33 -8.947 -4.772 1.147 1.00 0.00 O ATOM 471 CB ASN A 33 -9.826 -1.951 2.549 1.00 0.00 C ATOM 472 CG ASN A 33 -11.041 -2.871 2.422 1.00 0.00 C ATOM 473 OD1 ASN A 33 -11.596 -3.349 3.398 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.423 -3.092 1.167 1.00 0.00 N ATOM 0 H ASN A 33 -7.605 -0.979 1.636 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.330 -3.354 3.202 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.817 -1.488 3.536 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.898 -1.144 1.820 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.225 -3.693 0.976 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -10.914 -2.661 0.395 1.00 0.00 H new ATOM 481 N ARG A 34 -8.520 -2.915 -0.071 1.00 0.00 N ATOM 482 CA ARG A 34 -8.643 -3.591 -1.351 1.00 0.00 C ATOM 483 C ARG A 34 -7.656 -4.757 -1.432 1.00 0.00 C ATOM 484 O ARG A 34 -7.912 -5.746 -2.117 1.00 0.00 O ATOM 485 CB ARG A 34 -8.380 -2.628 -2.510 1.00 0.00 C ATOM 486 CG ARG A 34 -9.291 -2.939 -3.700 1.00 0.00 C ATOM 487 CD ARG A 34 -8.985 -4.322 -4.278 1.00 0.00 C ATOM 488 NE ARG A 34 -9.411 -4.385 -5.693 1.00 0.00 N ATOM 489 CZ ARG A 34 -10.689 -4.457 -6.090 1.00 0.00 C ATOM 490 NH1 ARG A 34 -11.673 -4.475 -5.181 1.00 0.00 N ATOM 491 NH2 ARG A 34 -10.983 -4.510 -7.397 1.00 0.00 N ATOM 0 H ARG A 34 -8.302 -1.920 -0.133 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.663 -3.967 -1.431 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.545 -1.602 -2.180 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.337 -2.700 -2.818 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.334 -2.895 -3.386 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.159 -2.181 -4.472 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.918 -4.529 -4.202 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.501 -5.089 -3.700 1.00 0.00 H new ATOM 0 HE ARG A 34 -8.687 -4.373 -6.411 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -11.450 -4.434 -4.187 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -12.646 -4.530 -5.483 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -10.234 -4.496 -8.089 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -11.956 -4.565 -7.699 1.00 0.00 H new ATOM 505 N GLY A 35 -6.547 -4.603 -0.723 1.00 0.00 N ATOM 506 CA GLY A 35 -5.520 -5.631 -0.706 1.00 0.00 C ATOM 507 C GLY A 35 -4.168 -5.062 -1.140 1.00 0.00 C ATOM 508 O GLY A 35 -3.716 -5.310 -2.257 1.00 0.00 O ATOM 0 H GLY A 35 -6.337 -3.781 -0.156 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.437 -6.051 0.297 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.806 -6.447 -1.370 1.00 0.00 H new ATOM 512 N CYS A 36 -3.560 -4.309 -0.234 1.00 0.00 N ATOM 513 CA CYS A 36 -2.269 -3.703 -0.509 1.00 0.00 C ATOM 514 C CYS A 36 -1.954 -2.712 0.613 1.00 0.00 C ATOM 515 O CYS A 36 -2.522 -2.800 1.701 1.00 0.00 O ATOM 516 CB CYS A 36 -2.239 -3.035 -1.885 1.00 0.00 C ATOM 517 SG CYS A 36 -0.934 -3.652 -3.011 1.00 0.00 S ATOM 0 H CYS A 36 -3.938 -4.105 0.691 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.501 -4.476 -0.536 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.208 -3.177 -2.363 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.104 -1.962 -1.749 1.00 0.00 H new ATOM 522 N CYS A 37 -1.051 -1.792 0.311 1.00 0.00 N ATOM 523 CA CYS A 37 -0.654 -0.785 1.281 1.00 0.00 C ATOM 524 C CYS A 37 -0.979 0.594 0.703 1.00 0.00 C ATOM 525 O CYS A 37 -0.999 0.771 -0.514 1.00 0.00 O ATOM 526 CB CYS A 37 0.824 -0.913 1.656 1.00 0.00 C ATOM 527 SG CYS A 37 1.167 -2.046 3.051 1.00 0.00 S ATOM 0 H CYS A 37 -0.582 -1.722 -0.592 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.210 -0.929 2.207 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.377 -1.257 0.782 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.208 0.076 1.907 1.00 0.00 H new ATOM 532 N PHE A 38 -1.225 1.534 1.603 1.00 0.00 N ATOM 533 CA PHE A 38 -1.549 2.891 1.198 1.00 0.00 C ATOM 534 C PHE A 38 -0.506 3.882 1.719 1.00 0.00 C ATOM 535 O PHE A 38 0.382 3.509 2.484 1.00 0.00 O ATOM 536 CB PHE A 38 -2.908 3.230 1.813 1.00 0.00 C ATOM 537 CG PHE A 38 -3.318 4.695 1.648 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.906 5.110 0.494 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.095 5.581 2.655 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.287 6.470 0.341 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.476 6.940 2.501 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.063 7.356 1.348 1.00 0.00 C ATOM 0 H PHE A 38 -1.206 1.383 2.612 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.566 2.960 0.110 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.669 2.597 1.358 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.885 2.987 2.875 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.083 4.406 -0.306 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.628 5.251 3.571 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.754 6.800 -0.575 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.299 7.644 3.301 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.352 8.390 1.232 1.00 0.00 H new ATOM 552 N ASP A 39 -0.648 5.125 1.283 1.00 0.00 N ATOM 553 CA ASP A 39 0.271 6.173 1.696 1.00 0.00 C ATOM 554 C ASP A 39 -0.160 7.500 1.069 1.00 0.00 C ATOM 555 O ASP A 39 -0.660 7.526 -0.055 1.00 0.00 O ATOM 556 CB ASP A 39 1.697 5.870 1.230 1.00 0.00 C ATOM 557 CG ASP A 39 2.714 6.981 1.496 1.00 0.00 C ATOM 558 OD1 ASP A 39 2.867 7.338 2.684 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.315 7.449 0.505 1.00 0.00 O ATOM 0 H ASP A 39 -1.385 5.430 0.648 1.00 0.00 H new ATOM 0 HA ASP A 39 0.252 6.229 2.784 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.039 4.960 1.723 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.677 5.665 0.160 1.00 0.00 H new ATOM 564 N SER A 40 0.051 8.570 1.821 1.00 0.00 N ATOM 565 CA SER A 40 -0.310 9.897 1.353 1.00 0.00 C ATOM 566 C SER A 40 0.818 10.884 1.659 1.00 0.00 C ATOM 567 O SER A 40 0.627 12.096 1.573 1.00 0.00 O ATOM 568 CB SER A 40 -1.617 10.370 1.991 1.00 0.00 C ATOM 569 OG SER A 40 -1.492 10.541 3.401 1.00 0.00 O ATOM 0 H SER A 40 0.468 8.545 2.752 1.00 0.00 H new ATOM 0 HA SER A 40 -0.461 9.850 0.274 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.921 11.313 1.537 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.405 9.647 1.782 1.00 0.00 H new ATOM 0 HG SER A 40 -2.347 10.845 3.771 1.00 0.00 H new ATOM 575 N ARG A 41 1.969 10.328 2.009 1.00 0.00 N ATOM 576 CA ARG A 41 3.128 11.145 2.329 1.00 0.00 C ATOM 577 C ARG A 41 3.470 12.063 1.153 1.00 0.00 C ATOM 578 O ARG A 41 3.622 13.271 1.328 1.00 0.00 O ATOM 579 CB ARG A 41 4.342 10.274 2.657 1.00 0.00 C ATOM 580 CG ARG A 41 5.183 10.902 3.770 1.00 0.00 C ATOM 581 CD ARG A 41 6.676 10.808 3.449 1.00 0.00 C ATOM 582 NE ARG A 41 7.314 12.133 3.616 1.00 0.00 N ATOM 583 CZ ARG A 41 8.463 12.493 3.029 1.00 0.00 C ATOM 584 NH1 ARG A 41 9.107 11.629 2.231 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.968 13.716 3.238 1.00 0.00 N ATOM 0 H ARG A 41 2.124 9.322 2.078 1.00 0.00 H new ATOM 0 HA ARG A 41 2.880 11.746 3.204 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.010 9.282 2.963 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.953 10.144 1.764 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.900 11.947 3.899 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.978 10.398 4.714 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.153 10.080 4.106 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.815 10.454 2.427 1.00 0.00 H new ATOM 0 HE ARG A 41 6.850 12.815 4.216 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.722 10.698 2.071 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.982 11.903 1.784 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.478 14.373 3.844 1.00 0.00 H new ATOM 0 HH22 ARG A 41 9.843 13.990 2.791 1.00 0.00 H new ATOM 599 N ILE A 42 3.583 11.455 -0.018 1.00 0.00 N ATOM 600 CA ILE A 42 3.905 12.202 -1.222 1.00 0.00 C ATOM 601 C ILE A 42 3.118 11.625 -2.401 1.00 0.00 C ATOM 602 O ILE A 42 3.042 10.409 -2.565 1.00 0.00 O ATOM 603 CB ILE A 42 5.418 12.230 -1.447 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.101 11.066 -0.725 1.00 0.00 C ATOM 605 CG2 ILE A 42 6.008 13.582 -1.040 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.601 9.722 -1.257 1.00 0.00 C ATOM 0 H ILE A 42 3.457 10.453 -0.159 1.00 0.00 H new ATOM 0 HA ILE A 42 3.603 13.244 -1.116 1.00 0.00 H new ATOM 0 HB ILE A 42 5.607 12.104 -2.513 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.181 11.135 -0.857 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.906 11.133 0.345 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.085 13.575 -1.210 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.552 14.372 -1.636 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.809 13.763 0.016 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.102 8.912 -0.727 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.525 9.647 -1.101 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.819 9.648 -2.322 1.00 0.00 H new ATOM 618 N PRO A 43 2.538 12.550 -3.212 1.00 0.00 N ATOM 619 CA PRO A 43 1.760 12.145 -4.371 1.00 0.00 C ATOM 620 C PRO A 43 2.672 11.672 -5.505 1.00 0.00 C ATOM 621 O PRO A 43 2.331 10.740 -6.232 1.00 0.00 O ATOM 622 CB PRO A 43 0.940 13.370 -4.741 1.00 0.00 C ATOM 623 CG PRO A 43 1.626 14.550 -4.071 1.00 0.00 C ATOM 624 CD PRO A 43 2.607 13.999 -3.048 1.00 0.00 C ATOM 0 HA PRO A 43 1.111 11.294 -4.166 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.903 13.503 -5.822 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.089 13.270 -4.396 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.147 15.159 -4.810 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.892 15.194 -3.587 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.616 14.370 -3.227 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.333 14.297 -2.036 1.00 0.00 H new ATOM 632 N GLY A 44 3.813 12.335 -5.620 1.00 0.00 N ATOM 633 CA GLY A 44 4.776 11.994 -6.653 1.00 0.00 C ATOM 634 C GLY A 44 4.863 10.478 -6.843 1.00 0.00 C ATOM 635 O GLY A 44 4.919 9.992 -7.971 1.00 0.00 O ATOM 0 H GLY A 44 4.092 13.107 -5.015 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.489 12.466 -7.593 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.757 12.387 -6.385 1.00 0.00 H new ATOM 639 N VAL A 45 4.871 9.773 -5.721 1.00 0.00 N ATOM 640 CA VAL A 45 4.949 8.322 -5.749 1.00 0.00 C ATOM 641 C VAL A 45 3.535 7.738 -5.724 1.00 0.00 C ATOM 642 O VAL A 45 2.564 8.463 -5.511 1.00 0.00 O ATOM 643 CB VAL A 45 5.822 7.823 -4.596 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.910 8.843 -4.250 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.972 7.491 -3.368 1.00 0.00 C ATOM 0 H VAL A 45 4.825 10.180 -4.787 1.00 0.00 H new ATOM 0 HA VAL A 45 5.424 7.983 -6.670 1.00 0.00 H new ATOM 0 HB VAL A 45 6.313 6.906 -4.921 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.516 8.463 -3.427 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.544 9.009 -5.121 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.446 9.784 -3.955 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.617 7.139 -2.563 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.440 8.384 -3.042 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.252 6.713 -3.623 1.00 0.00 H new ATOM 655 N PRO A 46 3.462 6.399 -5.950 1.00 0.00 N ATOM 656 CA PRO A 46 2.183 5.710 -5.955 1.00 0.00 C ATOM 657 C PRO A 46 1.649 5.534 -4.532 1.00 0.00 C ATOM 658 O PRO A 46 1.954 4.544 -3.869 1.00 0.00 O ATOM 659 CB PRO A 46 2.452 4.388 -6.656 1.00 0.00 C ATOM 660 CG PRO A 46 3.957 4.186 -6.603 1.00 0.00 C ATOM 661 CD PRO A 46 4.591 5.509 -6.205 1.00 0.00 C ATOM 0 HA PRO A 46 1.405 6.270 -6.474 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.931 3.570 -6.160 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.098 4.413 -7.686 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.213 3.408 -5.883 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.333 3.859 -7.573 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.216 5.398 -5.319 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.230 5.897 -6.999 1.00 0.00 H new ATOM 669 N TRP A 47 0.861 6.510 -4.105 1.00 0.00 N ATOM 670 CA TRP A 47 0.282 6.476 -2.773 1.00 0.00 C ATOM 671 C TRP A 47 0.077 5.010 -2.385 1.00 0.00 C ATOM 672 O TRP A 47 0.584 4.560 -1.358 1.00 0.00 O ATOM 673 CB TRP A 47 -1.009 7.295 -2.716 1.00 0.00 C ATOM 674 CG TRP A 47 -0.794 8.771 -2.376 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.296 9.519 -2.596 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.744 9.655 -1.742 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.120 10.813 -2.152 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.160 10.899 -1.617 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.053 9.411 -1.290 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.811 11.996 -1.041 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.689 10.518 -0.717 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.116 11.777 -0.583 1.00 0.00 C ATOM 0 H TRP A 47 0.610 7.329 -4.658 1.00 0.00 H new ATOM 0 HA TRP A 47 0.952 6.938 -2.048 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.515 7.224 -3.679 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.674 6.855 -1.973 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.199 9.154 -3.063 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.804 11.568 -2.206 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.530 8.446 -1.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.332 12.960 -0.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.697 10.384 -0.353 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.674 12.582 -0.128 1.00 0.00 H new ATOM 693 N CYS A 48 -0.666 4.306 -3.225 1.00 0.00 N ATOM 694 CA CYS A 48 -0.944 2.901 -2.982 1.00 0.00 C ATOM 695 C CYS A 48 0.161 2.072 -3.641 1.00 0.00 C ATOM 696 O CYS A 48 0.346 2.132 -4.856 1.00 0.00 O ATOM 697 CB CYS A 48 -2.333 2.503 -3.486 1.00 0.00 C ATOM 698 SG CYS A 48 -3.056 1.037 -2.664 1.00 0.00 S ATOM 0 H CYS A 48 -1.085 4.682 -4.076 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.951 2.710 -1.909 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.009 3.348 -3.352 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.274 2.309 -4.557 1.00 0.00 H new ATOM 703 N PHE A 49 0.865 1.317 -2.811 1.00 0.00 N ATOM 704 CA PHE A 49 1.946 0.477 -3.297 1.00 0.00 C ATOM 705 C PHE A 49 1.986 -0.856 -2.547 1.00 0.00 C ATOM 706 O PHE A 49 1.383 -0.991 -1.483 1.00 0.00 O ATOM 707 CB PHE A 49 3.251 1.233 -3.039 1.00 0.00 C ATOM 708 CG PHE A 49 3.365 1.814 -1.628 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.567 0.987 -0.567 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.263 3.156 -1.434 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.673 1.526 0.743 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.369 3.695 -0.125 1.00 0.00 C ATOM 713 CZ PHE A 49 3.571 2.869 0.936 1.00 0.00 C ATOM 0 H PHE A 49 0.708 1.269 -1.804 1.00 0.00 H new ATOM 0 HA PHE A 49 1.802 0.263 -4.356 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.090 0.559 -3.212 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.339 2.043 -3.763 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.647 -0.079 -0.721 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.101 3.812 -2.276 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.835 0.870 1.586 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.289 4.761 0.028 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.650 3.279 1.932 1.00 0.00 H new ATOM 723 N LYS A 50 2.701 -1.806 -3.131 1.00 0.00 N ATOM 724 CA LYS A 50 2.826 -3.123 -2.531 1.00 0.00 C ATOM 725 C LYS A 50 3.627 -3.013 -1.232 1.00 0.00 C ATOM 726 O LYS A 50 4.292 -2.007 -0.992 1.00 0.00 O ATOM 727 CB LYS A 50 3.417 -4.115 -3.535 1.00 0.00 C ATOM 728 CG LYS A 50 2.696 -4.026 -4.882 1.00 0.00 C ATOM 729 CD LYS A 50 3.128 -5.163 -5.811 1.00 0.00 C ATOM 730 CE LYS A 50 2.264 -6.407 -5.593 1.00 0.00 C ATOM 731 NZ LYS A 50 2.237 -7.240 -6.816 1.00 0.00 N ATOM 0 H LYS A 50 3.200 -1.690 -4.013 1.00 0.00 H new ATOM 0 HA LYS A 50 1.844 -3.517 -2.268 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.479 -3.910 -3.672 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.336 -5.128 -3.141 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.618 -4.069 -4.725 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.912 -3.066 -5.351 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.050 -4.839 -6.849 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.175 -5.407 -5.631 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.657 -6.988 -4.759 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.250 -6.110 -5.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.646 -8.080 -6.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.841 -6.688 -7.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.204 -7.538 -7.054 1.00 0.00 H new ATOM 745 N PRO A 51 3.535 -4.090 -0.407 1.00 0.00 N ATOM 746 CA PRO A 51 4.243 -4.124 0.861 1.00 0.00 C ATOM 747 C PRO A 51 5.738 -4.372 0.649 1.00 0.00 C ATOM 748 O PRO A 51 6.124 -5.358 0.024 1.00 0.00 O ATOM 749 CB PRO A 51 3.566 -5.226 1.661 1.00 0.00 C ATOM 750 CG PRO A 51 2.818 -6.076 0.647 1.00 0.00 C ATOM 751 CD PRO A 51 2.757 -5.300 -0.658 1.00 0.00 C ATOM 0 HA PRO A 51 4.194 -3.175 1.395 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.300 -5.821 2.205 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.883 -4.809 2.401 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.325 -7.030 0.500 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.813 -6.301 1.005 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.177 -5.877 -1.482 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.729 -5.060 -0.929 1.00 0.00 H new ATOM 759 N LEU A 52 6.538 -3.459 1.180 1.00 0.00 N ATOM 760 CA LEU A 52 7.982 -3.566 1.056 1.00 0.00 C ATOM 761 C LEU A 52 8.386 -5.041 1.110 1.00 0.00 C ATOM 762 O LEU A 52 7.940 -5.779 1.988 1.00 0.00 O ATOM 763 CB LEU A 52 8.676 -2.700 2.109 1.00 0.00 C ATOM 764 CG LEU A 52 10.201 -2.810 2.170 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.787 -1.783 3.140 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.633 -4.237 2.515 1.00 0.00 C ATOM 0 H LEU A 52 6.214 -2.642 1.697 1.00 0.00 H new ATOM 0 HA LEU A 52 8.311 -3.179 0.091 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.414 -1.658 1.924 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.273 -2.961 3.088 1.00 0.00 H new ATOM 0 HG LEU A 52 10.600 -2.582 1.182 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.872 -1.883 3.164 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.523 -0.778 2.810 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.385 -1.955 4.138 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.721 -4.289 2.552 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.223 -4.517 3.485 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.263 -4.923 1.753 1.00 0.00 H new ATOM 778 N GLN A 53 9.226 -5.426 0.161 1.00 0.00 N ATOM 779 CA GLN A 53 9.695 -6.800 0.089 1.00 0.00 C ATOM 780 C GLN A 53 10.474 -7.161 1.355 1.00 0.00 C ATOM 781 O GLN A 53 11.704 -7.162 1.353 1.00 0.00 O ATOM 782 CB GLN A 53 10.547 -7.023 -1.162 1.00 0.00 C ATOM 783 CG GLN A 53 11.513 -5.857 -1.383 1.00 0.00 C ATOM 784 CD GLN A 53 11.052 -4.977 -2.546 1.00 0.00 C ATOM 785 OE1 GLN A 53 10.862 -5.428 -3.663 1.00 0.00 O ATOM 786 NE2 GLN A 53 10.883 -3.698 -2.222 1.00 0.00 N ATOM 0 H GLN A 53 9.594 -4.811 -0.565 1.00 0.00 H new ATOM 0 HA GLN A 53 8.828 -7.457 0.020 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.109 -7.952 -1.063 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.900 -7.134 -2.032 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.581 -5.259 -0.474 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.512 -6.241 -1.587 1.00 0.00 H new ATOM 0 HE21 GLN A 53 11.060 -3.386 -1.267 1.00 0.00 H new ATOM 0 HE22 GLN A 53 10.577 -3.029 -2.928 1.00 0.00 H new