USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=3 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= -1.86! C(o=-1.9!,f=-2.8!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -149:sc= 0.197 USER MOD Single : A 25 HIS : no HD1:sc= -11.2! C(o=-11!,f=-8.4!) USER MOD Single : A 27 THR OG1 : rot 176:sc= -0.114 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -1.4! C(o=-1.4!,f=-0.21!) USER MOD Single : A 33 ASN : amide:sc= -2.02 K(o=-2,f=-3.2!) 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= -0.345 X(o=-0.34,f=0.0036) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.286 -3.129 6.549 1.00 0.00 N ATOM 130 CA GLN A 10 4.895 -3.580 5.224 1.00 0.00 C ATOM 131 C GLN A 10 4.811 -2.394 4.262 1.00 0.00 C ATOM 132 O GLN A 10 5.106 -2.530 3.076 1.00 0.00 O ATOM 133 CB GLN A 10 3.568 -4.341 5.274 1.00 0.00 C ATOM 134 CG GLN A 10 3.341 -4.957 6.656 1.00 0.00 C ATOM 135 CD GLN A 10 4.615 -5.626 7.174 1.00 0.00 C ATOM 136 OE1 GLN A 10 5.423 -6.147 6.423 1.00 0.00 O ATOM 137 NE2 GLN A 10 4.750 -5.583 8.497 1.00 0.00 N ATOM 0 HA GLN A 10 5.657 -4.267 4.856 1.00 0.00 H new ATOM 0 HB2 GLN A 10 2.748 -3.665 5.034 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.566 -5.126 4.517 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.022 -4.184 7.355 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.536 -5.690 6.603 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.036 -5.131 9.068 1.00 0.00 H new ATOM 0 HE22 GLN A 10 5.568 -6.002 8.940 1.00 0.00 H new ATOM 146 N CYS A 11 4.408 -1.256 4.809 1.00 0.00 N ATOM 147 CA CYS A 11 4.282 -0.047 4.014 1.00 0.00 C ATOM 148 C CYS A 11 5.312 0.967 4.515 1.00 0.00 C ATOM 149 O CYS A 11 4.987 2.134 4.730 1.00 0.00 O ATOM 150 CB CYS A 11 2.859 0.515 4.061 1.00 0.00 C ATOM 151 SG CYS A 11 1.583 -0.672 4.619 1.00 0.00 S ATOM 0 H CYS A 11 4.165 -1.146 5.793 1.00 0.00 H new ATOM 0 HA CYS A 11 4.478 -0.276 2.966 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.847 1.379 4.725 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.592 0.873 3.067 1.00 0.00 H new ATOM 156 N ALA A 12 6.534 0.485 4.687 1.00 0.00 N ATOM 157 CA ALA A 12 7.615 1.334 5.158 1.00 0.00 C ATOM 158 C ALA A 12 8.631 1.532 4.032 1.00 0.00 C ATOM 159 O ALA A 12 9.833 1.376 4.240 1.00 0.00 O ATOM 160 CB ALA A 12 8.243 0.715 6.408 1.00 0.00 C ATOM 0 H ALA A 12 6.800 -0.483 4.508 1.00 0.00 H new ATOM 0 HA ALA A 12 7.236 2.318 5.436 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.054 1.352 6.761 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.487 0.624 7.188 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.636 -0.273 6.167 1.00 0.00 H new ATOM 166 N VAL A 13 8.110 1.873 2.862 1.00 0.00 N ATOM 167 CA VAL A 13 8.957 2.094 1.702 1.00 0.00 C ATOM 168 C VAL A 13 9.373 3.566 1.652 1.00 0.00 C ATOM 169 O VAL A 13 8.624 4.441 2.083 1.00 0.00 O ATOM 170 CB VAL A 13 8.237 1.633 0.433 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.207 0.937 -0.525 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.055 0.723 0.773 1.00 0.00 C ATOM 0 H VAL A 13 7.112 2.002 2.693 1.00 0.00 H new ATOM 0 HA VAL A 13 9.869 1.501 1.776 1.00 0.00 H new ATOM 0 HB VAL A 13 7.845 2.517 -0.070 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.670 0.619 -1.419 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.001 1.629 -0.805 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.642 0.066 -0.034 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.561 0.410 -0.147 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.414 -0.155 1.309 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.346 1.265 1.399 1.00 0.00 H new ATOM 182 N PRO A 14 10.598 3.799 1.109 1.00 0.00 N ATOM 183 CA PRO A 14 11.122 5.149 0.997 1.00 0.00 C ATOM 184 C PRO A 14 10.435 5.912 -0.137 1.00 0.00 C ATOM 185 O PRO A 14 10.750 7.074 -0.389 1.00 0.00 O ATOM 186 CB PRO A 14 12.615 4.975 0.776 1.00 0.00 C ATOM 187 CG PRO A 14 12.803 3.540 0.309 1.00 0.00 C ATOM 188 CD PRO A 14 11.512 2.787 0.588 1.00 0.00 C ATOM 0 HA PRO A 14 10.932 5.748 1.887 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.984 5.680 0.031 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.170 5.163 1.695 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.039 3.512 -0.755 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.638 3.074 0.833 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.118 2.327 -0.318 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.669 1.986 1.310 1.00 0.00 H new ATOM 196 N ALA A 15 9.509 5.227 -0.793 1.00 0.00 N ATOM 197 CA ALA A 15 8.775 5.825 -1.895 1.00 0.00 C ATOM 198 C ALA A 15 9.518 5.554 -3.204 1.00 0.00 C ATOM 199 O ALA A 15 8.918 5.570 -4.278 1.00 0.00 O ATOM 200 CB ALA A 15 8.587 7.321 -1.630 1.00 0.00 C ATOM 0 H ALA A 15 9.251 4.263 -0.582 1.00 0.00 H new ATOM 0 HA ALA A 15 7.783 5.381 -1.981 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.036 7.771 -2.456 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.029 7.459 -0.704 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.562 7.800 -1.541 1.00 0.00 H new ATOM 206 N LYS A 16 10.814 5.311 -3.072 1.00 0.00 N ATOM 207 CA LYS A 16 11.645 5.036 -4.232 1.00 0.00 C ATOM 208 C LYS A 16 11.687 3.526 -4.478 1.00 0.00 C ATOM 209 O LYS A 16 12.504 3.044 -5.262 1.00 0.00 O ATOM 210 CB LYS A 16 13.027 5.670 -4.063 1.00 0.00 C ATOM 211 CG LYS A 16 13.780 5.040 -2.889 1.00 0.00 C ATOM 212 CD LYS A 16 14.331 3.663 -3.267 1.00 0.00 C ATOM 213 CE LYS A 16 15.707 3.433 -2.639 1.00 0.00 C ATOM 214 NZ LYS A 16 15.951 1.986 -2.443 1.00 0.00 N ATOM 0 H LYS A 16 11.309 5.299 -2.180 1.00 0.00 H new ATOM 0 HA LYS A 16 11.217 5.493 -5.124 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.604 5.543 -4.979 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.921 6.742 -3.898 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.599 5.692 -2.585 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.112 4.946 -2.032 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.641 2.887 -2.935 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.404 3.581 -4.352 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.481 3.855 -3.280 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.768 3.951 -1.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.889 1.847 -2.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.222 1.593 -1.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.913 1.500 -3.362 1.00 0.00 H new ATOM 228 N ASP A 17 10.798 2.823 -3.793 1.00 0.00 N ATOM 229 CA ASP A 17 10.723 1.378 -3.927 1.00 0.00 C ATOM 230 C ASP A 17 9.258 0.957 -4.058 1.00 0.00 C ATOM 231 O ASP A 17 8.927 -0.216 -3.888 1.00 0.00 O ATOM 232 CB ASP A 17 11.308 0.679 -2.698 1.00 0.00 C ATOM 233 CG ASP A 17 12.515 -0.218 -2.978 1.00 0.00 C ATOM 234 OD1 ASP A 17 13.138 -0.016 -4.043 1.00 0.00 O ATOM 235 OD2 ASP A 17 12.789 -1.085 -2.120 1.00 0.00 O ATOM 0 H ASP A 17 10.123 3.227 -3.143 1.00 0.00 H new ATOM 0 HA ASP A 17 11.294 1.092 -4.810 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.599 1.438 -1.971 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.526 0.077 -2.235 1.00 0.00 H new ATOM 240 N ARG A 18 8.418 1.937 -4.358 1.00 0.00 N ATOM 241 CA ARG A 18 6.996 1.683 -4.512 1.00 0.00 C ATOM 242 C ARG A 18 6.721 1.009 -5.858 1.00 0.00 C ATOM 243 O ARG A 18 6.928 1.609 -6.911 1.00 0.00 O ATOM 244 CB ARG A 18 6.192 2.982 -4.427 1.00 0.00 C ATOM 245 CG ARG A 18 6.680 3.854 -3.268 1.00 0.00 C ATOM 246 CD ARG A 18 6.370 3.199 -1.921 1.00 0.00 C ATOM 247 NE ARG A 18 6.390 4.216 -0.846 1.00 0.00 N ATOM 248 CZ ARG A 18 5.540 5.250 -0.775 1.00 0.00 C ATOM 249 NH1 ARG A 18 4.598 5.409 -1.714 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.632 6.124 0.237 1.00 0.00 N ATOM 0 H ARG A 18 8.695 2.908 -4.498 1.00 0.00 H new ATOM 0 HA ARG A 18 6.687 1.024 -3.701 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.283 3.532 -5.364 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.135 2.752 -4.294 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.754 4.018 -3.358 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.203 4.833 -3.319 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.393 2.717 -1.958 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.102 2.420 -1.709 1.00 0.00 H new ATOM 0 HE ARG A 18 7.094 4.124 -0.114 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.527 4.743 -2.483 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.951 6.196 -1.660 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.349 6.002 0.953 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.985 6.911 0.292 1.00 0.00 H new ATOM 264 N VAL A 19 6.258 -0.230 -5.779 1.00 0.00 N ATOM 265 CA VAL A 19 5.952 -0.993 -6.977 1.00 0.00 C ATOM 266 C VAL A 19 4.600 -0.541 -7.533 1.00 0.00 C ATOM 267 O VAL A 19 4.206 -0.948 -8.625 1.00 0.00 O ATOM 268 CB VAL A 19 6.001 -2.491 -6.671 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.569 -3.314 -7.886 1.00 0.00 C ATOM 270 CG2 VAL A 19 7.394 -2.907 -6.194 1.00 0.00 C ATOM 0 H VAL A 19 6.087 -0.725 -4.903 1.00 0.00 H new ATOM 0 HA VAL A 19 6.700 -0.808 -7.748 1.00 0.00 H new ATOM 0 HB VAL A 19 5.296 -2.691 -5.864 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.613 -4.375 -7.641 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.549 -3.047 -8.162 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.237 -3.107 -8.722 1.00 0.00 H new ATOM 0 HG21 VAL A 19 7.402 -3.976 -5.983 1.00 0.00 H new ATOM 0 HG22 VAL A 19 8.126 -2.685 -6.971 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.648 -2.357 -5.288 1.00 0.00 H new ATOM 280 N ASP A 20 3.927 0.295 -6.756 1.00 0.00 N ATOM 281 CA ASP A 20 2.627 0.807 -7.157 1.00 0.00 C ATOM 282 C ASP A 20 1.670 -0.365 -7.385 1.00 0.00 C ATOM 283 O ASP A 20 1.884 -1.180 -8.282 1.00 0.00 O ATOM 284 CB ASP A 20 2.726 1.598 -8.463 1.00 0.00 C ATOM 285 CG ASP A 20 1.393 1.839 -9.176 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.408 2.117 -8.458 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.390 1.739 -10.422 1.00 0.00 O ATOM 0 H ASP A 20 4.257 0.631 -5.851 1.00 0.00 H new ATOM 0 HA ASP A 20 2.264 1.462 -6.365 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.187 2.563 -8.252 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.393 1.067 -9.142 1.00 0.00 H new ATOM 292 N CYS A 21 0.636 -0.412 -6.559 1.00 0.00 N ATOM 293 CA CYS A 21 -0.354 -1.471 -6.660 1.00 0.00 C ATOM 294 C CYS A 21 -1.377 -1.073 -7.726 1.00 0.00 C ATOM 295 O CYS A 21 -2.098 -1.922 -8.247 1.00 0.00 O ATOM 296 CB CYS A 21 -1.018 -1.755 -5.311 1.00 0.00 C ATOM 297 SG CYS A 21 -1.065 -3.521 -4.835 1.00 0.00 S ATOM 0 H CYS A 21 0.462 0.266 -5.817 1.00 0.00 H new ATOM 0 HA CYS A 21 0.133 -2.400 -6.954 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.489 -1.199 -4.537 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.039 -1.373 -5.337 1.00 0.00 H new ATOM 302 N GLY A 22 -1.406 0.219 -8.020 1.00 0.00 N ATOM 303 CA GLY A 22 -2.328 0.740 -9.014 1.00 0.00 C ATOM 304 C GLY A 22 -3.778 0.597 -8.547 1.00 0.00 C ATOM 305 O GLY A 22 -4.412 -0.430 -8.785 1.00 0.00 O ATOM 0 H GLY A 22 -0.805 0.920 -7.587 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.106 1.790 -9.206 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.192 0.208 -9.956 1.00 0.00 H new ATOM 309 N TYR A 23 -4.259 1.641 -7.889 1.00 0.00 N ATOM 310 CA TYR A 23 -5.622 1.645 -7.386 1.00 0.00 C ATOM 311 C TYR A 23 -6.301 2.990 -7.650 1.00 0.00 C ATOM 312 O TYR A 23 -5.652 4.034 -7.618 1.00 0.00 O ATOM 313 CB TYR A 23 -5.515 1.430 -5.875 1.00 0.00 C ATOM 314 CG TYR A 23 -5.482 -0.041 -5.456 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.628 -0.806 -5.533 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.306 -0.603 -5.001 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.597 -2.191 -5.139 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.276 -1.988 -4.607 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.423 -2.714 -4.696 1.00 0.00 C ATOM 320 OH TYR A 23 -5.393 -4.021 -4.324 1.00 0.00 O ATOM 0 H TYR A 23 -3.729 2.490 -7.692 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.214 0.873 -7.878 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.612 1.921 -5.512 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.360 1.917 -5.388 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.548 -0.366 -5.889 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.409 -0.004 -4.941 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.487 -2.801 -5.194 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.363 -2.440 -4.249 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.729 -4.144 -3.613 1.00 0.00 H new ATOM 330 N PRO A 24 -7.634 2.920 -7.913 1.00 0.00 N ATOM 331 CA PRO A 24 -8.407 4.120 -8.184 1.00 0.00 C ATOM 332 C PRO A 24 -8.668 4.906 -6.897 1.00 0.00 C ATOM 333 O PRO A 24 -8.018 5.918 -6.642 1.00 0.00 O ATOM 334 CB PRO A 24 -9.683 3.624 -8.845 1.00 0.00 C ATOM 335 CG PRO A 24 -9.784 2.147 -8.502 1.00 0.00 C ATOM 336 CD PRO A 24 -8.436 1.701 -7.960 1.00 0.00 C ATOM 0 HA PRO A 24 -7.883 4.821 -8.834 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.551 4.171 -8.477 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.647 3.773 -9.924 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.567 1.980 -7.762 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.051 1.567 -9.386 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.535 1.254 -6.971 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.979 0.951 -8.605 1.00 0.00 H new ATOM 344 N HIS A 25 -9.620 4.409 -6.120 1.00 0.00 N ATOM 345 CA HIS A 25 -9.974 5.053 -4.867 1.00 0.00 C ATOM 346 C HIS A 25 -9.050 4.552 -3.754 1.00 0.00 C ATOM 347 O HIS A 25 -9.413 3.650 -3.000 1.00 0.00 O ATOM 348 CB HIS A 25 -11.455 4.842 -4.547 1.00 0.00 C ATOM 349 CG HIS A 25 -11.781 3.462 -4.028 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.895 3.197 -3.251 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.129 2.274 -4.184 1.00 0.00 C ATOM 352 CE1 HIS A 25 -12.903 1.905 -2.957 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.807 1.335 -3.536 1.00 0.00 N ATOM 0 H HIS A 25 -10.156 3.568 -6.334 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.831 6.130 -4.954 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.765 5.580 -3.807 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -12.041 5.028 -5.447 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.216 2.123 -4.741 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.646 1.393 -2.364 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.551 0.349 -3.480 1.00 0.00 H new ATOM 362 N VAL A 26 -7.874 5.158 -3.687 1.00 0.00 N ATOM 363 CA VAL A 26 -6.896 4.785 -2.680 1.00 0.00 C ATOM 364 C VAL A 26 -7.073 5.677 -1.449 1.00 0.00 C ATOM 365 O VAL A 26 -7.295 6.880 -1.576 1.00 0.00 O ATOM 366 CB VAL A 26 -5.486 4.853 -3.269 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.286 3.775 -4.337 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.193 6.244 -3.833 1.00 0.00 C ATOM 0 H VAL A 26 -7.576 5.905 -4.314 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.051 3.754 -2.361 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.777 4.663 -2.463 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.276 3.845 -4.740 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.432 2.791 -3.892 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.008 3.921 -5.141 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.184 6.264 -4.245 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.911 6.476 -4.619 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.275 6.984 -3.037 1.00 0.00 H new ATOM 378 N THR A 27 -6.967 5.052 -0.285 1.00 0.00 N ATOM 379 CA THR A 27 -7.112 5.774 0.968 1.00 0.00 C ATOM 380 C THR A 27 -6.297 5.097 2.071 1.00 0.00 C ATOM 381 O THR A 27 -5.750 4.014 1.868 1.00 0.00 O ATOM 382 CB THR A 27 -8.606 5.870 1.288 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.901 4.637 1.939 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.477 5.845 0.030 1.00 0.00 C ATOM 0 H THR A 27 -6.782 4.054 -0.183 1.00 0.00 H new ATOM 0 HA THR A 27 -6.716 6.786 0.889 1.00 0.00 H new ATOM 0 HB THR A 27 -8.800 6.786 1.845 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.834 4.641 2.240 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.527 5.916 0.313 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.216 6.688 -0.610 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.309 4.913 -0.510 1.00 0.00 H new ATOM 392 N PRO A 28 -6.239 5.781 3.245 1.00 0.00 N ATOM 393 CA PRO A 28 -5.499 5.257 4.380 1.00 0.00 C ATOM 394 C PRO A 28 -6.259 4.109 5.047 1.00 0.00 C ATOM 395 O PRO A 28 -6.275 3.999 6.272 1.00 0.00 O ATOM 396 CB PRO A 28 -5.296 6.450 5.301 1.00 0.00 C ATOM 397 CG PRO A 28 -6.324 7.485 4.875 1.00 0.00 C ATOM 398 CD PRO A 28 -6.873 7.067 3.521 1.00 0.00 C ATOM 0 HA PRO A 28 -4.541 4.823 4.094 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.436 6.166 6.344 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.284 6.845 5.211 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.127 7.550 5.609 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.868 8.473 4.813 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.959 6.976 3.545 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.631 7.801 2.752 1.00 0.00 H new ATOM 406 N LYS A 29 -6.871 3.282 4.212 1.00 0.00 N ATOM 407 CA LYS A 29 -7.631 2.147 4.705 1.00 0.00 C ATOM 408 C LYS A 29 -8.196 1.363 3.519 1.00 0.00 C ATOM 409 O LYS A 29 -7.964 0.161 3.397 1.00 0.00 O ATOM 410 CB LYS A 29 -8.696 2.607 5.702 1.00 0.00 C ATOM 411 CG LYS A 29 -8.984 1.518 6.738 1.00 0.00 C ATOM 412 CD LYS A 29 -10.177 0.660 6.314 1.00 0.00 C ATOM 413 CE LYS A 29 -10.252 -0.623 7.144 1.00 0.00 C ATOM 414 NZ LYS A 29 -11.470 -0.627 7.985 1.00 0.00 N ATOM 0 H LYS A 29 -6.856 3.376 3.196 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.983 1.466 5.258 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.360 3.514 6.206 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.613 2.859 5.170 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.104 0.887 6.862 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.187 1.976 7.706 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.099 1.229 6.433 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.092 0.409 5.257 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.256 -1.490 6.484 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.367 -0.707 7.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.505 -1.505 8.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.450 0.190 8.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.312 -0.569 7.377 1.00 0.00 H new ATOM 428 N GLU A 30 -8.927 2.075 2.675 1.00 0.00 N ATOM 429 CA GLU A 30 -9.528 1.461 1.502 1.00 0.00 C ATOM 430 C GLU A 30 -8.445 0.858 0.606 1.00 0.00 C ATOM 431 O GLU A 30 -8.578 -0.273 0.140 1.00 0.00 O ATOM 432 CB GLU A 30 -10.379 2.471 0.730 1.00 0.00 C ATOM 433 CG GLU A 30 -11.169 1.783 -0.385 1.00 0.00 C ATOM 434 CD GLU A 30 -12.671 2.028 -0.225 1.00 0.00 C ATOM 435 OE1 GLU A 30 -13.109 3.135 -0.606 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.347 1.104 0.276 1.00 0.00 O ATOM 0 H GLU A 30 -9.117 3.072 2.779 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.187 0.658 1.833 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.066 2.970 1.413 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.737 3.242 0.304 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.837 2.156 -1.354 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.968 0.712 -0.370 1.00 0.00 H new ATOM 443 N CYS A 31 -7.396 1.639 0.391 1.00 0.00 N ATOM 444 CA CYS A 31 -6.291 1.195 -0.441 1.00 0.00 C ATOM 445 C CYS A 31 -5.669 -0.044 0.206 1.00 0.00 C ATOM 446 O CYS A 31 -5.257 -0.971 -0.489 1.00 0.00 O ATOM 447 CB CYS A 31 -5.261 2.307 -0.653 1.00 0.00 C ATOM 448 SG CYS A 31 -3.553 1.723 -0.957 1.00 0.00 S ATOM 0 H CYS A 31 -7.288 2.576 0.779 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.660 0.937 -1.434 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.577 2.919 -1.498 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.258 2.953 0.225 1.00 0.00 H new ATOM 453 N ASN A 32 -5.620 -0.019 1.530 1.00 0.00 N ATOM 454 CA ASN A 32 -5.055 -1.129 2.278 1.00 0.00 C ATOM 455 C ASN A 32 -6.156 -2.147 2.581 1.00 0.00 C ATOM 456 O ASN A 32 -5.908 -3.160 3.233 1.00 0.00 O ATOM 457 CB ASN A 32 -4.471 -0.654 3.610 1.00 0.00 C ATOM 458 CG ASN A 32 -4.087 -1.842 4.495 1.00 0.00 C ATOM 459 OD1 ASN A 32 -3.103 -2.526 4.267 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.916 -2.047 5.515 1.00 0.00 N ATOM 0 H ASN A 32 -5.962 0.752 2.103 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.264 -1.574 1.675 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.593 -0.034 3.426 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.199 -0.030 4.128 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.746 -2.815 6.164 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.722 -1.436 5.648 1.00 0.00 H new ATOM 467 N ASN A 33 -7.350 -1.843 2.093 1.00 0.00 N ATOM 468 CA ASN A 33 -8.490 -2.719 2.304 1.00 0.00 C ATOM 469 C ASN A 33 -8.699 -3.584 1.059 1.00 0.00 C ATOM 470 O ASN A 33 -9.079 -4.749 1.166 1.00 0.00 O ATOM 471 CB ASN A 33 -9.769 -1.912 2.539 1.00 0.00 C ATOM 472 CG ASN A 33 -10.955 -2.835 2.822 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.970 -3.999 2.457 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.946 -2.253 3.491 1.00 0.00 N ATOM 0 H ASN A 33 -7.553 -1.002 1.552 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.286 -3.334 3.180 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.625 -1.231 3.378 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.982 -1.298 1.664 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.783 -2.786 3.728 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.869 -1.274 3.767 1.00 0.00 H new ATOM 481 N ARG A 34 -8.442 -2.981 -0.092 1.00 0.00 N ATOM 482 CA ARG A 34 -8.597 -3.682 -1.355 1.00 0.00 C ATOM 483 C ARG A 34 -7.604 -4.842 -1.444 1.00 0.00 C ATOM 484 O ARG A 34 -7.870 -5.842 -2.109 1.00 0.00 O ATOM 485 CB ARG A 34 -8.376 -2.738 -2.539 1.00 0.00 C ATOM 486 CG ARG A 34 -9.319 -3.078 -3.695 1.00 0.00 C ATOM 487 CD ARG A 34 -8.980 -4.443 -4.297 1.00 0.00 C ATOM 488 NE ARG A 34 -9.347 -4.470 -5.730 1.00 0.00 N ATOM 489 CZ ARG A 34 -9.387 -5.583 -6.475 1.00 0.00 C ATOM 490 NH1 ARG A 34 -9.084 -6.767 -5.926 1.00 0.00 N ATOM 491 NH2 ARG A 34 -9.731 -5.512 -7.768 1.00 0.00 N ATOM 0 H ARG A 34 -8.127 -2.014 -0.177 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.616 -4.068 -1.397 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.539 -1.708 -2.223 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.342 -2.808 -2.876 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.350 -3.079 -3.340 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.248 -2.310 -4.465 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.915 -4.646 -4.182 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.514 -5.228 -3.762 1.00 0.00 H new ATOM 0 HE ARG A 34 -9.585 -3.586 -6.179 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -8.823 -6.821 -4.941 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -9.114 -7.615 -6.493 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -9.962 -4.611 -8.185 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -9.761 -6.359 -8.335 1.00 0.00 H new ATOM 505 N GLY A 35 -6.480 -4.671 -0.764 1.00 0.00 N ATOM 506 CA GLY A 35 -5.446 -5.691 -0.757 1.00 0.00 C ATOM 507 C GLY A 35 -4.092 -5.103 -1.162 1.00 0.00 C ATOM 508 O GLY A 35 -3.595 -5.375 -2.254 1.00 0.00 O ATOM 0 H GLY A 35 -6.263 -3.840 -0.213 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.372 -6.132 0.237 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.718 -6.494 -1.443 1.00 0.00 H new ATOM 512 N CYS A 36 -3.535 -4.309 -0.260 1.00 0.00 N ATOM 513 CA CYS A 36 -2.249 -3.680 -0.510 1.00 0.00 C ATOM 514 C CYS A 36 -1.966 -2.696 0.627 1.00 0.00 C ATOM 515 O CYS A 36 -2.523 -2.825 1.716 1.00 0.00 O ATOM 516 CB CYS A 36 -2.209 -2.998 -1.879 1.00 0.00 C ATOM 517 SG CYS A 36 -0.852 -3.552 -2.974 1.00 0.00 S ATOM 0 H CYS A 36 -3.950 -4.087 0.645 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.468 -4.440 -0.534 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.159 -3.173 -2.384 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.121 -1.922 -1.731 1.00 0.00 H new ATOM 522 N CYS A 37 -1.102 -1.736 0.334 1.00 0.00 N ATOM 523 CA CYS A 37 -0.739 -0.730 1.319 1.00 0.00 C ATOM 524 C CYS A 37 -1.040 0.649 0.730 1.00 0.00 C ATOM 525 O CYS A 37 -1.047 0.820 -0.488 1.00 0.00 O ATOM 526 CB CYS A 37 0.724 -0.861 1.748 1.00 0.00 C ATOM 527 SG CYS A 37 1.002 -1.920 3.214 1.00 0.00 S ATOM 0 H CYS A 37 -0.642 -1.633 -0.571 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.329 -0.874 2.224 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.298 -1.263 0.913 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.117 0.134 1.956 1.00 0.00 H new ATOM 532 N PHE A 38 -1.282 1.598 1.622 1.00 0.00 N ATOM 533 CA PHE A 38 -1.583 2.958 1.206 1.00 0.00 C ATOM 534 C PHE A 38 -0.524 3.935 1.718 1.00 0.00 C ATOM 535 O PHE A 38 0.362 3.553 2.481 1.00 0.00 O ATOM 536 CB PHE A 38 -2.937 3.323 1.819 1.00 0.00 C ATOM 537 CG PHE A 38 -3.326 4.792 1.637 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.961 5.192 0.503 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.035 5.698 2.609 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.322 6.555 0.334 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.396 7.061 2.440 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.032 7.460 1.306 1.00 0.00 C ATOM 0 H PHE A 38 -1.276 1.452 2.632 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.599 3.020 0.118 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.708 2.695 1.372 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.916 3.092 2.884 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.191 4.473 -0.269 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.529 5.381 3.509 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.827 6.872 -0.566 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.166 7.781 3.212 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.307 8.497 1.178 1.00 0.00 H new ATOM 552 N ASP A 39 -0.650 5.179 1.279 1.00 0.00 N ATOM 553 CA ASP A 39 0.285 6.214 1.684 1.00 0.00 C ATOM 554 C ASP A 39 -0.135 7.547 1.061 1.00 0.00 C ATOM 555 O ASP A 39 -0.574 7.589 -0.087 1.00 0.00 O ATOM 556 CB ASP A 39 1.702 5.894 1.204 1.00 0.00 C ATOM 557 CG ASP A 39 2.723 7.016 1.408 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.043 7.286 2.586 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.159 7.579 0.381 1.00 0.00 O ATOM 0 H ASP A 39 -1.386 5.493 0.647 1.00 0.00 H new ATOM 0 HA ASP A 39 0.276 6.269 2.773 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.054 5.004 1.726 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.663 5.647 0.143 1.00 0.00 H new ATOM 564 N SER A 40 0.014 8.604 1.846 1.00 0.00 N ATOM 565 CA SER A 40 -0.344 9.935 1.385 1.00 0.00 C ATOM 566 C SER A 40 0.782 10.920 1.705 1.00 0.00 C ATOM 567 O SER A 40 0.577 12.133 1.677 1.00 0.00 O ATOM 568 CB SER A 40 -1.655 10.403 2.020 1.00 0.00 C ATOM 569 OG SER A 40 -1.541 10.549 3.433 1.00 0.00 O ATOM 0 H SER A 40 0.378 8.566 2.798 1.00 0.00 H new ATOM 0 HA SER A 40 -0.488 9.896 0.305 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.952 11.355 1.580 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.444 9.687 1.792 1.00 0.00 H new ATOM 0 HG SER A 40 -2.398 10.851 3.801 1.00 0.00 H new ATOM 575 N ARG A 41 1.947 10.362 2.000 1.00 0.00 N ATOM 576 CA ARG A 41 3.106 11.177 2.324 1.00 0.00 C ATOM 577 C ARG A 41 3.463 12.085 1.146 1.00 0.00 C ATOM 578 O ARG A 41 3.644 13.290 1.319 1.00 0.00 O ATOM 579 CB ARG A 41 4.314 10.303 2.670 1.00 0.00 C ATOM 580 CG ARG A 41 5.134 10.925 3.802 1.00 0.00 C ATOM 581 CD ARG A 41 6.623 10.616 3.634 1.00 0.00 C ATOM 582 NE ARG A 41 7.349 10.930 4.885 1.00 0.00 N ATOM 583 CZ ARG A 41 8.653 10.688 5.078 1.00 0.00 C ATOM 584 NH1 ARG A 41 9.381 10.127 4.103 1.00 0.00 N ATOM 585 NH2 ARG A 41 9.228 11.006 6.245 1.00 0.00 N ATOM 0 H ARG A 41 2.113 9.356 2.021 1.00 0.00 H new ATOM 0 HA ARG A 41 2.851 11.786 3.192 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.976 9.309 2.964 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.942 10.178 1.788 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.982 12.004 3.815 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.785 10.542 4.761 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.758 9.565 3.379 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.033 11.199 2.810 1.00 0.00 H new ATOM 0 HE ARG A 41 6.824 11.357 5.648 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.943 9.884 3.214 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.373 9.943 4.249 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.673 11.432 6.987 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.220 10.822 6.392 1.00 0.00 H new ATOM 599 N ILE A 42 3.553 11.473 -0.026 1.00 0.00 N ATOM 600 CA ILE A 42 3.885 12.212 -1.232 1.00 0.00 C ATOM 601 C ILE A 42 3.116 11.620 -2.415 1.00 0.00 C ATOM 602 O ILE A 42 3.045 10.401 -2.567 1.00 0.00 O ATOM 603 CB ILE A 42 5.401 12.246 -1.439 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.081 11.089 -0.706 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.979 13.602 -1.031 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.584 9.740 -1.230 1.00 0.00 C ATOM 0 H ILE A 42 3.402 10.474 -0.166 1.00 0.00 H new ATOM 0 HA ILE A 42 3.576 13.253 -1.139 1.00 0.00 H new ATOM 0 HB ILE A 42 5.604 12.116 -2.502 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.161 11.157 -0.834 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.882 11.164 0.363 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.058 13.600 -1.188 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.526 14.387 -1.636 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.766 13.786 0.022 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.083 8.934 -0.692 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.507 9.665 -1.078 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.807 9.658 -2.294 1.00 0.00 H new ATOM 618 N PRO A 43 2.545 12.533 -3.244 1.00 0.00 N ATOM 619 CA PRO A 43 1.784 12.114 -4.409 1.00 0.00 C ATOM 620 C PRO A 43 2.711 11.630 -5.525 1.00 0.00 C ATOM 621 O PRO A 43 2.387 10.683 -6.240 1.00 0.00 O ATOM 622 CB PRO A 43 0.965 13.333 -4.804 1.00 0.00 C ATOM 623 CG PRO A 43 1.640 14.522 -4.138 1.00 0.00 C ATOM 624 CD PRO A 43 2.608 13.985 -3.096 1.00 0.00 C ATOM 0 HA PRO A 43 1.134 11.264 -4.203 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.941 13.453 -5.887 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.068 13.234 -4.472 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.170 15.124 -4.877 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.898 15.170 -3.672 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.619 14.357 -3.266 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.319 14.293 -2.091 1.00 0.00 H new ATOM 632 N GLY A 44 3.847 12.302 -5.640 1.00 0.00 N ATOM 633 CA GLY A 44 4.824 11.952 -6.657 1.00 0.00 C ATOM 634 C GLY A 44 4.916 10.435 -6.831 1.00 0.00 C ATOM 635 O GLY A 44 5.011 9.940 -7.953 1.00 0.00 O ATOM 0 H GLY A 44 4.113 13.087 -5.046 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.549 12.414 -7.605 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.800 12.350 -6.380 1.00 0.00 H new ATOM 639 N VAL A 45 4.883 9.739 -5.704 1.00 0.00 N ATOM 640 CA VAL A 45 4.961 8.288 -5.717 1.00 0.00 C ATOM 641 C VAL A 45 3.546 7.706 -5.708 1.00 0.00 C ATOM 642 O VAL A 45 2.573 8.432 -5.508 1.00 0.00 O ATOM 643 CB VAL A 45 5.816 7.799 -4.546 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.909 8.814 -4.205 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.948 7.495 -3.323 1.00 0.00 C ATOM 0 H VAL A 45 4.803 10.153 -4.775 1.00 0.00 H new ATOM 0 HA VAL A 45 5.450 7.940 -6.627 1.00 0.00 H new ATOM 0 HB VAL A 45 6.303 6.872 -4.850 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.503 8.443 -3.370 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.554 8.960 -5.072 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.450 9.764 -3.930 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.580 7.149 -2.505 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.421 8.399 -3.017 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.224 6.720 -3.574 1.00 0.00 H new ATOM 655 N PRO A 46 3.474 6.367 -5.934 1.00 0.00 N ATOM 656 CA PRO A 46 2.194 5.679 -5.954 1.00 0.00 C ATOM 657 C PRO A 46 1.644 5.504 -4.538 1.00 0.00 C ATOM 658 O PRO A 46 1.923 4.504 -3.878 1.00 0.00 O ATOM 659 CB PRO A 46 2.469 4.357 -6.652 1.00 0.00 C ATOM 660 CG PRO A 46 3.974 4.153 -6.581 1.00 0.00 C ATOM 661 CD PRO A 46 4.605 5.476 -6.176 1.00 0.00 C ATOM 0 HA PRO A 46 1.423 6.240 -6.482 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.941 3.539 -6.162 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.127 4.383 -7.687 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.220 3.375 -5.858 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.361 3.825 -7.546 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.220 5.365 -5.283 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.253 5.863 -6.962 1.00 0.00 H new ATOM 669 N TRP A 47 0.871 6.493 -4.111 1.00 0.00 N ATOM 670 CA TRP A 47 0.279 6.461 -2.785 1.00 0.00 C ATOM 671 C TRP A 47 0.068 4.996 -2.396 1.00 0.00 C ATOM 672 O TRP A 47 0.574 4.544 -1.371 1.00 0.00 O ATOM 673 CB TRP A 47 -1.011 7.283 -2.741 1.00 0.00 C ATOM 674 CG TRP A 47 -0.797 8.759 -2.400 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.301 9.501 -2.599 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.756 9.648 -1.790 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.121 10.797 -2.163 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.170 10.890 -1.655 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.076 9.411 -1.366 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.828 11.992 -1.097 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.720 10.523 -0.810 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.143 11.779 -0.667 1.00 0.00 C ATOM 0 H TRP A 47 0.642 7.321 -4.661 1.00 0.00 H new ATOM 0 HA TRP A 47 0.944 6.923 -2.055 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.508 7.213 -3.709 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.684 6.844 -2.004 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.212 9.131 -3.045 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.809 11.549 -2.205 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.555 8.448 -1.462 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.347 12.955 -1.003 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.737 10.396 -0.468 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.707 12.588 -0.226 1.00 0.00 H new ATOM 693 N CYS A 48 -0.680 4.296 -3.236 1.00 0.00 N ATOM 694 CA CYS A 48 -0.964 2.892 -2.994 1.00 0.00 C ATOM 695 C CYS A 48 0.130 2.058 -3.663 1.00 0.00 C ATOM 696 O CYS A 48 0.287 2.097 -4.883 1.00 0.00 O ATOM 697 CB CYS A 48 -2.359 2.503 -3.486 1.00 0.00 C ATOM 698 SG CYS A 48 -3.103 1.067 -2.630 1.00 0.00 S ATOM 0 H CYS A 48 -1.098 4.675 -4.085 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.962 2.699 -1.921 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.022 3.360 -3.370 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.305 2.284 -4.552 1.00 0.00 H new ATOM 703 N PHE A 49 0.859 1.323 -2.836 1.00 0.00 N ATOM 704 CA PHE A 49 1.934 0.480 -3.333 1.00 0.00 C ATOM 705 C PHE A 49 1.963 -0.862 -2.599 1.00 0.00 C ATOM 706 O PHE A 49 1.334 -1.015 -1.554 1.00 0.00 O ATOM 707 CB PHE A 49 3.245 1.223 -3.065 1.00 0.00 C ATOM 708 CG PHE A 49 3.357 1.797 -1.652 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.570 0.968 -0.595 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.243 3.138 -1.451 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.674 1.500 0.717 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.347 3.671 -0.139 1.00 0.00 C ATOM 713 CZ PHE A 49 3.560 2.841 0.917 1.00 0.00 C ATOM 0 H PHE A 49 0.727 1.294 -1.825 1.00 0.00 H new ATOM 0 HA PHE A 49 1.789 0.280 -4.395 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.078 0.542 -3.236 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.344 2.035 -3.785 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.660 -0.096 -0.754 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.073 3.797 -2.290 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.843 0.841 1.556 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.257 4.735 0.020 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.639 3.246 1.915 1.00 0.00 H new ATOM 723 N LYS A 50 2.700 -1.799 -3.176 1.00 0.00 N ATOM 724 CA LYS A 50 2.820 -3.124 -2.590 1.00 0.00 C ATOM 725 C LYS A 50 3.585 -3.025 -1.269 1.00 0.00 C ATOM 726 O LYS A 50 4.249 -2.024 -1.006 1.00 0.00 O ATOM 727 CB LYS A 50 3.444 -4.098 -3.591 1.00 0.00 C ATOM 728 CG LYS A 50 2.512 -4.334 -4.781 1.00 0.00 C ATOM 729 CD LYS A 50 2.588 -5.786 -5.258 1.00 0.00 C ATOM 730 CE LYS A 50 2.861 -5.855 -6.762 1.00 0.00 C ATOM 731 NZ LYS A 50 2.099 -6.966 -7.376 1.00 0.00 N ATOM 0 H LYS A 50 3.220 -1.668 -4.043 1.00 0.00 H new ATOM 0 HA LYS A 50 1.835 -3.529 -2.359 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.396 -3.702 -3.944 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.656 -5.046 -3.097 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.487 -4.094 -4.498 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.782 -3.665 -5.598 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.376 -6.309 -4.717 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.652 -6.297 -5.031 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.583 -4.912 -7.232 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.927 -5.996 -6.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.295 -6.999 -8.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.384 -7.866 -6.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.081 -6.815 -7.224 1.00 0.00 H new ATOM 745 N PRO A 51 3.462 -4.105 -0.452 1.00 0.00 N ATOM 746 CA PRO A 51 4.135 -4.149 0.836 1.00 0.00 C ATOM 747 C PRO A 51 5.633 -4.406 0.664 1.00 0.00 C ATOM 748 O PRO A 51 6.031 -5.399 0.057 1.00 0.00 O ATOM 749 CB PRO A 51 3.429 -5.250 1.611 1.00 0.00 C ATOM 750 CG PRO A 51 2.703 -6.091 0.573 1.00 0.00 C ATOM 751 CD PRO A 51 2.684 -5.308 -0.730 1.00 0.00 C ATOM 0 HA PRO A 51 4.078 -3.202 1.373 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.143 -5.853 2.172 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.729 -4.831 2.334 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.207 -7.048 0.436 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.687 -6.310 0.902 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.123 -5.884 -1.544 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.665 -5.060 -1.028 1.00 0.00 H new ATOM 759 N LEU A 52 6.424 -3.493 1.208 1.00 0.00 N ATOM 760 CA LEU A 52 7.870 -3.608 1.122 1.00 0.00 C ATOM 761 C LEU A 52 8.264 -5.085 1.186 1.00 0.00 C ATOM 762 O LEU A 52 7.799 -5.819 2.056 1.00 0.00 O ATOM 763 CB LEU A 52 8.540 -2.746 2.194 1.00 0.00 C ATOM 764 CG LEU A 52 10.044 -2.959 2.382 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.646 -1.865 3.265 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.335 -4.359 2.925 1.00 0.00 C ATOM 0 H LEU A 52 6.091 -2.670 1.710 1.00 0.00 H new ATOM 0 HA LEU A 52 8.227 -3.223 0.167 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.369 -1.698 1.948 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.044 -2.935 3.146 1.00 0.00 H new ATOM 0 HG LEU A 52 10.525 -2.886 1.406 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.715 -2.040 3.383 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.486 -0.893 2.799 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.166 -1.882 4.243 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.411 -4.485 3.049 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.841 -4.486 3.888 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.961 -5.106 2.225 1.00 0.00 H new ATOM 778 N GLN A 53 9.119 -5.477 0.252 1.00 0.00 N ATOM 779 CA GLN A 53 9.581 -6.853 0.190 1.00 0.00 C ATOM 780 C GLN A 53 10.391 -7.197 1.442 1.00 0.00 C ATOM 781 O GLN A 53 11.614 -7.312 1.381 1.00 0.00 O ATOM 782 CB GLN A 53 10.399 -7.100 -1.078 1.00 0.00 C ATOM 783 CG GLN A 53 11.626 -6.186 -1.126 1.00 0.00 C ATOM 784 CD GLN A 53 11.490 -5.144 -2.238 1.00 0.00 C ATOM 785 OE1 GLN A 53 11.646 -5.429 -3.414 1.00 0.00 O ATOM 786 NE2 GLN A 53 11.190 -3.924 -1.802 1.00 0.00 N ATOM 0 H GLN A 53 9.504 -4.865 -0.468 1.00 0.00 H new ATOM 0 HA GLN A 53 8.710 -7.507 0.153 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.716 -8.142 -1.113 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.777 -6.926 -1.956 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.748 -5.685 -0.166 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.523 -6.783 -1.290 1.00 0.00 H new ATOM 0 HE21 GLN A 53 11.073 -3.754 -0.803 1.00 0.00 H new ATOM 0 HE22 GLN A 53 11.077 -3.158 -2.466 1.00 0.00 H new