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= -3.48! C(o=-3.5!,f=-3.3!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -157:sc= -1.25 USER MOD Single : A 25 HIS : no HD1:sc= -10.1! C(o=-10!,f=-8.3!) USER MOD Single : A 27 THR OG1 : rot 117:sc= -0.451 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -2.67! K(o=-2.7!,f=-1.8) USER MOD Single : A 33 ASN : amide:sc= -2! C(o=-2!,f=-3.3!) 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= -0.797 X(o=-0.8,f=-0.69) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 4.784 -3.240 6.443 1.00 0.00 N ATOM 130 CA GLN A 10 4.500 -3.623 5.070 1.00 0.00 C ATOM 131 C GLN A 10 4.576 -2.401 4.151 1.00 0.00 C ATOM 132 O GLN A 10 5.029 -2.504 3.013 1.00 0.00 O ATOM 133 CB GLN A 10 3.134 -4.305 4.962 1.00 0.00 C ATOM 134 CG GLN A 10 2.074 -3.538 5.755 1.00 0.00 C ATOM 135 CD GLN A 10 0.673 -3.811 5.204 1.00 0.00 C ATOM 136 OE1 GLN A 10 -0.190 -2.949 5.175 1.00 0.00 O ATOM 137 NE2 GLN A 10 0.496 -5.055 4.770 1.00 0.00 N ATOM 0 HA GLN A 10 5.255 -4.341 4.751 1.00 0.00 H new ATOM 0 HB2 GLN A 10 2.836 -4.367 3.915 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.203 -5.327 5.335 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.119 -3.829 6.805 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.284 -2.469 5.711 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.261 -5.727 4.823 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -0.405 -5.337 4.384 1.00 0.00 H new ATOM 146 N CYS A 11 4.127 -1.273 4.681 1.00 0.00 N ATOM 147 CA CYS A 11 4.139 -0.034 3.923 1.00 0.00 C ATOM 148 C CYS A 11 5.219 0.878 4.510 1.00 0.00 C ATOM 149 O CYS A 11 4.988 2.069 4.712 1.00 0.00 O ATOM 150 CB CYS A 11 2.765 0.640 3.918 1.00 0.00 C ATOM 151 SG CYS A 11 1.367 -0.465 4.334 1.00 0.00 S ATOM 0 H CYS A 11 3.753 -1.191 5.626 1.00 0.00 H new ATOM 0 HA CYS A 11 4.371 -0.246 2.879 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.779 1.468 4.627 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.590 1.069 2.931 1.00 0.00 H new ATOM 156 N ALA A 12 6.375 0.283 4.767 1.00 0.00 N ATOM 157 CA ALA A 12 7.491 1.026 5.326 1.00 0.00 C ATOM 158 C ALA A 12 8.471 1.384 4.207 1.00 0.00 C ATOM 159 O ALA A 12 9.685 1.340 4.403 1.00 0.00 O ATOM 160 CB ALA A 12 8.148 0.203 6.436 1.00 0.00 C ATOM 0 H ALA A 12 6.562 -0.705 4.598 1.00 0.00 H new ATOM 0 HA ALA A 12 7.146 1.958 5.773 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.985 0.761 6.855 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.418 0.001 7.220 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.509 -0.740 6.025 1.00 0.00 H new ATOM 166 N VAL A 13 7.908 1.730 3.059 1.00 0.00 N ATOM 167 CA VAL A 13 8.717 2.096 1.909 1.00 0.00 C ATOM 168 C VAL A 13 8.899 3.615 1.881 1.00 0.00 C ATOM 169 O VAL A 13 8.045 4.355 2.366 1.00 0.00 O ATOM 170 CB VAL A 13 8.086 1.546 0.629 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.143 0.900 -0.270 1.00 0.00 C ATOM 172 CG2 VAL A 13 6.963 0.558 0.952 1.00 0.00 C ATOM 0 H VAL A 13 6.901 1.765 2.900 1.00 0.00 H new ATOM 0 HA VAL A 13 9.709 1.651 1.983 1.00 0.00 H new ATOM 0 HB VAL A 13 7.649 2.383 0.084 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.668 0.517 -1.173 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.893 1.643 -0.542 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.622 0.079 0.264 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.531 0.182 0.024 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.366 -0.275 1.529 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.191 1.062 1.533 1.00 0.00 H new ATOM 182 N PRO A 14 10.048 4.045 1.293 1.00 0.00 N ATOM 183 CA PRO A 14 10.353 5.463 1.195 1.00 0.00 C ATOM 184 C PRO A 14 9.506 6.132 0.111 1.00 0.00 C ATOM 185 O PRO A 14 8.746 7.057 0.395 1.00 0.00 O ATOM 186 CB PRO A 14 11.844 5.525 0.907 1.00 0.00 C ATOM 187 CG PRO A 14 12.228 4.146 0.395 1.00 0.00 C ATOM 188 CD PRO A 14 11.082 3.198 0.708 1.00 0.00 C ATOM 0 HA PRO A 14 10.114 6.009 2.107 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.067 6.293 0.166 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.405 5.778 1.807 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.417 4.176 -0.678 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.147 3.804 0.871 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.723 2.700 -0.193 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.393 2.417 1.402 1.00 0.00 H new ATOM 196 N ALA A 15 9.665 5.639 -1.108 1.00 0.00 N ATOM 197 CA ALA A 15 8.925 6.178 -2.236 1.00 0.00 C ATOM 198 C ALA A 15 9.606 5.753 -3.538 1.00 0.00 C ATOM 199 O ALA A 15 8.970 5.710 -4.591 1.00 0.00 O ATOM 200 CB ALA A 15 8.823 7.699 -2.101 1.00 0.00 C ATOM 0 H ALA A 15 10.296 4.872 -1.339 1.00 0.00 H new ATOM 0 HA ALA A 15 7.909 5.783 -2.251 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.268 8.103 -2.948 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.305 7.948 -1.175 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.824 8.131 -2.084 1.00 0.00 H new ATOM 206 N LYS A 16 10.891 5.450 -3.425 1.00 0.00 N ATOM 207 CA LYS A 16 11.666 5.029 -4.580 1.00 0.00 C ATOM 208 C LYS A 16 11.648 3.502 -4.673 1.00 0.00 C ATOM 209 O LYS A 16 12.295 2.922 -5.542 1.00 0.00 O ATOM 210 CB LYS A 16 13.074 5.626 -4.527 1.00 0.00 C ATOM 211 CG LYS A 16 13.864 5.061 -3.344 1.00 0.00 C ATOM 212 CD LYS A 16 14.694 3.848 -3.769 1.00 0.00 C ATOM 213 CE LYS A 16 15.815 4.259 -4.726 1.00 0.00 C ATOM 214 NZ LYS A 16 15.963 3.262 -5.810 1.00 0.00 N ATOM 0 H LYS A 16 11.415 5.488 -2.551 1.00 0.00 H new ATOM 0 HA LYS A 16 11.218 5.409 -5.498 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.600 5.410 -5.457 1.00 0.00 H new ATOM 0 HB3 LYS A 16 13.010 6.711 -4.442 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.520 5.831 -2.939 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.178 4.775 -2.547 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.121 3.368 -2.888 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.050 3.113 -4.252 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.597 5.238 -5.152 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.753 4.351 -4.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.728 3.556 -6.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.193 2.334 -5.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.072 3.194 -6.343 1.00 0.00 H new ATOM 228 N ASP A 17 10.899 2.895 -3.764 1.00 0.00 N ATOM 229 CA ASP A 17 10.788 1.447 -3.732 1.00 0.00 C ATOM 230 C ASP A 17 9.321 1.048 -3.908 1.00 0.00 C ATOM 231 O ASP A 17 8.961 -0.111 -3.708 1.00 0.00 O ATOM 232 CB ASP A 17 11.273 0.886 -2.394 1.00 0.00 C ATOM 233 CG ASP A 17 12.608 0.141 -2.450 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.788 -0.627 -3.420 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.417 0.355 -1.523 1.00 0.00 O ATOM 0 H ASP A 17 10.363 3.380 -3.044 1.00 0.00 H new ATOM 0 HA ASP A 17 11.404 1.044 -4.536 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.363 1.708 -1.684 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.513 0.209 -2.004 1.00 0.00 H new ATOM 240 N ARG A 18 8.514 2.031 -4.280 1.00 0.00 N ATOM 241 CA ARG A 18 7.095 1.797 -4.485 1.00 0.00 C ATOM 242 C ARG A 18 6.860 1.099 -5.826 1.00 0.00 C ATOM 243 O ARG A 18 7.206 1.635 -6.878 1.00 0.00 O ATOM 244 CB ARG A 18 6.311 3.110 -4.457 1.00 0.00 C ATOM 245 CG ARG A 18 6.815 4.027 -3.341 1.00 0.00 C ATOM 246 CD ARG A 18 6.598 3.388 -1.968 1.00 0.00 C ATOM 247 NE ARG A 18 6.825 4.390 -0.902 1.00 0.00 N ATOM 248 CZ ARG A 18 6.067 5.481 -0.723 1.00 0.00 C ATOM 249 NH1 ARG A 18 5.029 5.716 -1.537 1.00 0.00 N ATOM 250 NH2 ARG A 18 6.346 6.335 0.270 1.00 0.00 N ATOM 0 H ARG A 18 8.816 2.991 -4.445 1.00 0.00 H new ATOM 0 HA ARG A 18 6.744 1.160 -3.674 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.406 3.615 -5.418 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.251 2.902 -4.310 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.875 4.234 -3.486 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.294 4.983 -3.388 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.584 2.993 -1.898 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.278 2.546 -1.838 1.00 0.00 H new ATOM 0 HE ARG A 18 7.607 4.241 -0.264 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.816 5.065 -2.293 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.452 6.546 -1.401 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.135 6.155 0.890 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.769 7.165 0.406 1.00 0.00 H new ATOM 264 N VAL A 19 6.275 -0.087 -5.745 1.00 0.00 N ATOM 265 CA VAL A 19 5.990 -0.864 -6.940 1.00 0.00 C ATOM 266 C VAL A 19 4.642 -0.429 -7.517 1.00 0.00 C ATOM 267 O VAL A 19 4.275 -0.831 -8.620 1.00 0.00 O ATOM 268 CB VAL A 19 6.048 -2.359 -6.618 1.00 0.00 C ATOM 269 CG1 VAL A 19 6.269 -3.185 -7.887 1.00 0.00 C ATOM 270 CG2 VAL A 19 7.129 -2.654 -5.576 1.00 0.00 C ATOM 0 H VAL A 19 5.991 -0.529 -4.871 1.00 0.00 H new ATOM 0 HA VAL A 19 6.745 -0.680 -7.704 1.00 0.00 H new ATOM 0 HB VAL A 19 5.086 -2.648 -6.194 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.306 -4.244 -7.630 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.449 -3.009 -8.583 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.210 -2.891 -8.353 1.00 0.00 H new ATOM 0 HG21 VAL A 19 7.149 -3.723 -5.365 1.00 0.00 H new ATOM 0 HG22 VAL A 19 8.100 -2.342 -5.961 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.909 -2.108 -4.659 1.00 0.00 H new ATOM 280 N ASP A 20 3.940 0.388 -6.745 1.00 0.00 N ATOM 281 CA ASP A 20 2.640 0.883 -7.165 1.00 0.00 C ATOM 282 C ASP A 20 1.698 -0.301 -7.392 1.00 0.00 C ATOM 283 O ASP A 20 1.939 -1.134 -8.264 1.00 0.00 O ATOM 284 CB ASP A 20 2.745 1.661 -8.478 1.00 0.00 C ATOM 285 CG ASP A 20 1.417 1.889 -9.203 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.836 0.879 -9.655 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.013 3.069 -9.289 1.00 0.00 O ATOM 0 H ASP A 20 4.247 0.720 -5.831 1.00 0.00 H new ATOM 0 HA ASP A 20 2.262 1.543 -6.384 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.201 2.630 -8.273 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.420 1.126 -9.147 1.00 0.00 H new ATOM 292 N CYS A 21 0.643 -0.339 -6.590 1.00 0.00 N ATOM 293 CA CYS A 21 -0.337 -1.407 -6.692 1.00 0.00 C ATOM 294 C CYS A 21 -1.356 -1.024 -7.767 1.00 0.00 C ATOM 295 O CYS A 21 -2.021 -1.889 -8.334 1.00 0.00 O ATOM 296 CB CYS A 21 -1.006 -1.691 -5.346 1.00 0.00 C ATOM 297 SG CYS A 21 -1.307 -3.462 -4.996 1.00 0.00 S ATOM 0 H CYS A 21 0.446 0.353 -5.867 1.00 0.00 H new ATOM 0 HA CYS A 21 0.160 -2.334 -6.979 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.382 -1.279 -4.552 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.958 -1.161 -5.311 1.00 0.00 H new ATOM 302 N GLY A 22 -1.446 0.275 -8.015 1.00 0.00 N ATOM 303 CA GLY A 22 -2.372 0.784 -9.012 1.00 0.00 C ATOM 304 C GLY A 22 -3.821 0.615 -8.551 1.00 0.00 C ATOM 305 O GLY A 22 -4.432 -0.427 -8.780 1.00 0.00 O ATOM 0 H GLY A 22 -0.893 0.990 -7.542 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.167 1.838 -9.200 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.223 0.257 -9.955 1.00 0.00 H new ATOM 309 N TYR A 23 -4.329 1.657 -7.908 1.00 0.00 N ATOM 310 CA TYR A 23 -5.695 1.638 -7.413 1.00 0.00 C ATOM 311 C TYR A 23 -6.378 2.989 -7.634 1.00 0.00 C ATOM 312 O TYR A 23 -5.722 4.029 -7.619 1.00 0.00 O ATOM 313 CB TYR A 23 -5.594 1.371 -5.909 1.00 0.00 C ATOM 314 CG TYR A 23 -5.624 -0.113 -5.537 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.777 -0.848 -5.723 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.497 -0.717 -5.017 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.805 -2.244 -5.373 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.526 -2.113 -4.667 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.678 -2.808 -4.862 1.00 0.00 C ATOM 320 OH TYR A 23 -5.705 -4.127 -4.531 1.00 0.00 O ATOM 0 H TYR A 23 -3.819 2.520 -7.719 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.282 0.882 -7.934 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.670 1.811 -5.534 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.416 1.878 -5.404 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.658 -0.376 -6.131 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.594 -0.143 -4.873 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.701 -2.830 -5.513 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.652 -2.598 -4.258 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.005 -4.313 -3.871 1.00 0.00 H new ATOM 330 N PRO A 24 -7.720 2.927 -7.840 1.00 0.00 N ATOM 331 CA PRO A 24 -8.500 4.133 -8.064 1.00 0.00 C ATOM 332 C PRO A 24 -8.700 4.906 -6.759 1.00 0.00 C ATOM 333 O PRO A 24 -8.046 5.922 -6.529 1.00 0.00 O ATOM 334 CB PRO A 24 -9.805 3.650 -8.675 1.00 0.00 C ATOM 335 CG PRO A 24 -9.898 2.169 -8.343 1.00 0.00 C ATOM 336 CD PRO A 24 -8.530 1.712 -7.865 1.00 0.00 C ATOM 0 HA PRO A 24 -8.002 4.839 -8.729 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.654 4.196 -8.264 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.814 3.810 -9.753 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.649 1.997 -7.572 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.206 1.600 -9.220 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.588 1.255 -6.877 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.105 0.966 -8.537 1.00 0.00 H new ATOM 344 N HIS A 25 -9.608 4.396 -5.940 1.00 0.00 N ATOM 345 CA HIS A 25 -9.904 5.027 -4.665 1.00 0.00 C ATOM 346 C HIS A 25 -8.952 4.490 -3.594 1.00 0.00 C ATOM 347 O HIS A 25 -9.296 3.566 -2.859 1.00 0.00 O ATOM 348 CB HIS A 25 -11.377 4.841 -4.295 1.00 0.00 C ATOM 349 CG HIS A 25 -11.751 3.417 -3.961 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.981 3.070 -3.429 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.046 2.256 -4.090 1.00 0.00 C ATOM 352 CE1 HIS A 25 -13.003 1.757 -3.249 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.804 1.255 -3.659 1.00 0.00 N ATOM 0 H HIS A 25 -10.148 3.553 -6.134 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.742 6.102 -4.741 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.610 5.477 -3.441 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.995 5.183 -5.125 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.042 2.167 -4.477 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.827 1.185 -2.848 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.534 0.272 -3.638 1.00 0.00 H new ATOM 362 N VAL A 26 -7.772 5.091 -3.542 1.00 0.00 N ATOM 363 CA VAL A 26 -6.768 4.685 -2.574 1.00 0.00 C ATOM 364 C VAL A 26 -6.870 5.577 -1.334 1.00 0.00 C ATOM 365 O VAL A 26 -7.020 6.792 -1.450 1.00 0.00 O ATOM 366 CB VAL A 26 -5.380 4.712 -3.217 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.262 3.650 -4.312 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.057 6.104 -3.765 1.00 0.00 C ATOM 0 H VAL A 26 -7.489 5.856 -4.155 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.942 3.659 -2.251 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.648 4.478 -2.444 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.266 3.691 -4.753 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.428 2.663 -3.881 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.008 3.839 -5.084 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.065 6.096 -4.217 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.796 6.379 -4.517 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.080 6.829 -2.952 1.00 0.00 H new ATOM 378 N THR A 27 -6.784 4.938 -0.177 1.00 0.00 N ATOM 379 CA THR A 27 -6.866 5.658 1.083 1.00 0.00 C ATOM 380 C THR A 27 -6.079 4.922 2.169 1.00 0.00 C ATOM 381 O THR A 27 -5.623 3.800 1.958 1.00 0.00 O ATOM 382 CB THR A 27 -8.345 5.846 1.426 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.700 4.642 2.101 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.237 5.854 0.183 1.00 0.00 C ATOM 0 H THR A 27 -6.658 3.930 -0.085 1.00 0.00 H new ATOM 0 HA THR A 27 -6.409 6.644 1.005 1.00 0.00 H new ATOM 0 HB THR A 27 -8.476 6.780 1.972 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.962 4.849 3.023 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.276 5.990 0.482 1.00 0.00 H new ATOM 0 HG22 THR A 27 -8.938 6.671 -0.474 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.133 4.907 -0.346 1.00 0.00 H new ATOM 392 N PRO A 28 -5.940 5.603 3.339 1.00 0.00 N ATOM 393 CA PRO A 28 -5.217 5.026 4.459 1.00 0.00 C ATOM 394 C PRO A 28 -6.047 3.941 5.148 1.00 0.00 C ATOM 395 O PRO A 28 -6.049 3.841 6.374 1.00 0.00 O ATOM 396 CB PRO A 28 -4.901 6.200 5.370 1.00 0.00 C ATOM 397 CG PRO A 28 -5.855 7.312 4.964 1.00 0.00 C ATOM 398 CD PRO A 28 -6.467 6.934 3.625 1.00 0.00 C ATOM 0 HA PRO A 28 -4.302 4.519 4.152 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.039 5.930 6.417 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.864 6.515 5.256 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.633 7.442 5.716 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.325 8.261 4.887 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.556 6.926 3.675 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.189 7.646 2.848 1.00 0.00 H new ATOM 406 N LYS A 29 -6.732 3.156 4.330 1.00 0.00 N ATOM 407 CA LYS A 29 -7.564 2.082 4.845 1.00 0.00 C ATOM 408 C LYS A 29 -8.186 1.318 3.674 1.00 0.00 C ATOM 409 O LYS A 29 -8.172 0.088 3.654 1.00 0.00 O ATOM 410 CB LYS A 29 -8.592 2.630 5.837 1.00 0.00 C ATOM 411 CG LYS A 29 -8.987 1.565 6.862 1.00 0.00 C ATOM 412 CD LYS A 29 -10.088 0.656 6.312 1.00 0.00 C ATOM 413 CE LYS A 29 -10.311 -0.550 7.227 1.00 0.00 C ATOM 414 NZ LYS A 29 -10.352 -1.800 6.436 1.00 0.00 N ATOM 0 H LYS A 29 -6.728 3.242 3.314 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.961 1.369 5.407 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.180 3.499 6.350 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.478 2.968 5.299 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.114 0.967 7.125 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.331 2.046 7.777 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.016 1.220 6.215 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.817 0.314 5.313 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.512 -0.606 7.966 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.245 -0.429 7.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.504 -2.609 7.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.130 -1.750 5.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.451 -1.921 5.931 1.00 0.00 H new ATOM 428 N GLU A 30 -8.717 2.078 2.728 1.00 0.00 N ATOM 429 CA GLU A 30 -9.343 1.488 1.557 1.00 0.00 C ATOM 430 C GLU A 30 -8.283 0.865 0.646 1.00 0.00 C ATOM 431 O GLU A 30 -8.485 -0.221 0.105 1.00 0.00 O ATOM 432 CB GLU A 30 -10.175 2.524 0.799 1.00 0.00 C ATOM 433 CG GLU A 30 -10.763 1.926 -0.480 1.00 0.00 C ATOM 434 CD GLU A 30 -12.217 2.362 -0.671 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.417 3.562 -0.958 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.096 1.485 -0.526 1.00 0.00 O ATOM 0 H GLU A 30 -8.727 3.098 2.748 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.019 0.700 1.889 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.980 2.887 1.438 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.553 3.384 0.550 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.170 2.240 -1.339 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.709 0.838 -0.436 1.00 0.00 H new ATOM 443 N CYS A 31 -7.175 1.578 0.506 1.00 0.00 N ATOM 444 CA CYS A 31 -6.083 1.109 -0.330 1.00 0.00 C ATOM 445 C CYS A 31 -5.439 -0.098 0.355 1.00 0.00 C ATOM 446 O CYS A 31 -4.956 -1.011 -0.313 1.00 0.00 O ATOM 447 CB CYS A 31 -5.067 2.218 -0.609 1.00 0.00 C ATOM 448 SG CYS A 31 -3.375 1.631 -0.984 1.00 0.00 S ATOM 0 H CYS A 31 -7.010 2.477 0.958 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.469 0.809 -1.304 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.424 2.816 -1.448 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.024 2.878 0.257 1.00 0.00 H new ATOM 453 N ASN A 32 -5.452 -0.062 1.680 1.00 0.00 N ATOM 454 CA ASN A 32 -4.874 -1.141 2.463 1.00 0.00 C ATOM 455 C ASN A 32 -5.949 -2.193 2.745 1.00 0.00 C ATOM 456 O ASN A 32 -5.672 -3.218 3.366 1.00 0.00 O ATOM 457 CB ASN A 32 -4.351 -0.628 3.806 1.00 0.00 C ATOM 458 CG ASN A 32 -5.060 -1.320 4.971 1.00 0.00 C ATOM 459 OD1 ASN A 32 -4.486 -2.115 5.698 1.00 0.00 O ATOM 460 ND2 ASN A 32 -6.337 -0.975 5.109 1.00 0.00 N ATOM 0 H ASN A 32 -5.854 0.697 2.230 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.048 -1.566 1.893 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.277 -0.804 3.873 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.503 0.449 3.872 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.897 -1.382 5.858 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -6.756 -0.303 4.466 1.00 0.00 H new ATOM 467 N ASN A 33 -7.154 -1.902 2.276 1.00 0.00 N ATOM 468 CA ASN A 33 -8.271 -2.810 2.469 1.00 0.00 C ATOM 469 C ASN A 33 -8.464 -3.652 1.207 1.00 0.00 C ATOM 470 O ASN A 33 -8.717 -4.853 1.290 1.00 0.00 O ATOM 471 CB ASN A 33 -9.568 -2.040 2.727 1.00 0.00 C ATOM 472 CG ASN A 33 -10.782 -2.968 2.649 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.665 -4.179 2.553 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.951 -2.336 2.696 1.00 0.00 N ATOM 0 H ASN A 33 -7.381 -1.050 1.763 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.048 -3.440 3.330 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.527 -1.571 3.710 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.671 -1.239 1.995 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.820 -2.868 2.651 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.978 -1.320 2.777 1.00 0.00 H new ATOM 481 N ARG A 34 -8.337 -2.989 0.067 1.00 0.00 N ATOM 482 CA ARG A 34 -8.494 -3.662 -1.212 1.00 0.00 C ATOM 483 C ARG A 34 -7.503 -4.822 -1.326 1.00 0.00 C ATOM 484 O ARG A 34 -7.778 -5.814 -2.000 1.00 0.00 O ATOM 485 CB ARG A 34 -8.270 -2.693 -2.375 1.00 0.00 C ATOM 486 CG ARG A 34 -9.218 -3.001 -3.535 1.00 0.00 C ATOM 487 CD ARG A 34 -8.914 -4.373 -4.142 1.00 0.00 C ATOM 488 NE ARG A 34 -9.535 -4.483 -5.481 1.00 0.00 N ATOM 489 CZ ARG A 34 -9.392 -5.540 -6.291 1.00 0.00 C ATOM 490 NH1 ARG A 34 -8.647 -6.585 -5.904 1.00 0.00 N ATOM 491 NH2 ARG A 34 -9.993 -5.554 -7.489 1.00 0.00 N ATOM 0 H ARG A 34 -8.127 -1.993 0.002 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.514 -4.044 -1.263 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.426 -1.669 -2.035 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.237 -2.762 -2.717 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.249 -2.975 -3.183 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.123 -2.231 -4.301 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.836 -4.515 -4.219 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.293 -5.160 -3.490 1.00 0.00 H new ATOM 0 HE ARG A 34 -10.108 -3.705 -5.807 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -8.189 -6.575 -4.993 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -8.538 -7.390 -6.521 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -10.560 -4.759 -7.785 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -9.883 -6.359 -8.105 1.00 0.00 H new ATOM 505 N GLY A 35 -6.371 -4.660 -0.658 1.00 0.00 N ATOM 506 CA GLY A 35 -5.338 -5.681 -0.676 1.00 0.00 C ATOM 507 C GLY A 35 -4.005 -5.105 -1.159 1.00 0.00 C ATOM 508 O GLY A 35 -3.593 -5.350 -2.292 1.00 0.00 O ATOM 0 H GLY A 35 -6.146 -3.836 -0.100 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.217 -6.098 0.324 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.642 -6.499 -1.328 1.00 0.00 H new ATOM 512 N CYS A 36 -3.368 -4.351 -0.275 1.00 0.00 N ATOM 513 CA CYS A 36 -2.091 -3.738 -0.596 1.00 0.00 C ATOM 514 C CYS A 36 -1.736 -2.753 0.520 1.00 0.00 C ATOM 515 O CYS A 36 -2.253 -2.857 1.631 1.00 0.00 O ATOM 516 CB CYS A 36 -2.118 -3.060 -1.968 1.00 0.00 C ATOM 517 SG CYS A 36 -0.838 -3.645 -3.138 1.00 0.00 S ATOM 0 H CYS A 36 -3.713 -4.151 0.664 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.321 -4.507 -0.658 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.099 -3.217 -2.416 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.000 -1.985 -1.829 1.00 0.00 H new ATOM 522 N CYS A 37 -0.856 -1.821 0.185 1.00 0.00 N ATOM 523 CA CYS A 37 -0.426 -0.819 1.145 1.00 0.00 C ATOM 524 C CYS A 37 -0.784 0.562 0.591 1.00 0.00 C ATOM 525 O CYS A 37 -0.854 0.749 -0.622 1.00 0.00 O ATOM 526 CB CYS A 37 1.067 -0.939 1.458 1.00 0.00 C ATOM 527 SG CYS A 37 1.468 -2.008 2.888 1.00 0.00 S ATOM 0 H CYS A 37 -0.429 -1.739 -0.738 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.942 -0.974 2.092 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.578 -1.327 0.577 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.466 0.058 1.644 1.00 0.00 H new ATOM 532 N PHE A 38 -1.001 1.494 1.508 1.00 0.00 N ATOM 533 CA PHE A 38 -1.350 2.852 1.126 1.00 0.00 C ATOM 534 C PHE A 38 -0.288 3.845 1.604 1.00 0.00 C ATOM 535 O PHE A 38 0.635 3.473 2.326 1.00 0.00 O ATOM 536 CB PHE A 38 -2.681 3.180 1.806 1.00 0.00 C ATOM 537 CG PHE A 38 -3.110 4.641 1.662 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.737 5.057 0.529 1.00 0.00 C ATOM 539 CD2 PHE A 38 -2.864 5.524 2.667 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.135 6.413 0.395 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.262 6.881 2.533 1.00 0.00 C ATOM 542 CZ PHE A 38 -3.889 7.297 1.400 1.00 0.00 C ATOM 0 H PHE A 38 -0.942 1.335 2.514 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.418 2.928 0.041 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.458 2.541 1.387 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.605 2.937 2.866 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.932 4.356 -0.269 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.366 5.193 3.567 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.633 6.743 -0.505 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.067 7.582 3.331 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.192 8.329 1.298 1.00 0.00 H new ATOM 552 N ASP A 39 -0.456 5.090 1.180 1.00 0.00 N ATOM 553 CA ASP A 39 0.476 6.139 1.556 1.00 0.00 C ATOM 554 C ASP A 39 0.029 7.461 0.927 1.00 0.00 C ATOM 555 O ASP A 39 -0.486 7.478 -0.190 1.00 0.00 O ATOM 556 CB ASP A 39 1.887 5.829 1.051 1.00 0.00 C ATOM 557 CG ASP A 39 2.942 6.884 1.392 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.342 6.926 2.575 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.324 7.625 0.460 1.00 0.00 O ATOM 0 H ASP A 39 -1.223 5.395 0.581 1.00 0.00 H new ATOM 0 HA ASP A 39 0.489 6.205 2.644 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.204 4.873 1.467 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.851 5.709 -0.032 1.00 0.00 H new ATOM 564 N SER A 40 0.244 8.536 1.672 1.00 0.00 N ATOM 565 CA SER A 40 -0.131 9.858 1.201 1.00 0.00 C ATOM 566 C SER A 40 0.964 10.868 1.553 1.00 0.00 C ATOM 567 O SER A 40 0.742 12.076 1.490 1.00 0.00 O ATOM 568 CB SER A 40 -1.469 10.297 1.799 1.00 0.00 C ATOM 569 OG SER A 40 -1.397 10.455 3.213 1.00 0.00 O ATOM 0 H SER A 40 0.673 8.518 2.597 1.00 0.00 H new ATOM 0 HA SER A 40 -0.244 9.816 0.118 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.777 11.239 1.345 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.234 9.560 1.555 1.00 0.00 H new ATOM 0 HG SER A 40 -2.271 10.737 3.556 1.00 0.00 H new ATOM 575 N ARG A 41 2.121 10.335 1.916 1.00 0.00 N ATOM 576 CA ARG A 41 3.251 11.175 2.278 1.00 0.00 C ATOM 577 C ARG A 41 3.657 12.057 1.096 1.00 0.00 C ATOM 578 O ARG A 41 4.074 13.199 1.283 1.00 0.00 O ATOM 579 CB ARG A 41 4.450 10.328 2.710 1.00 0.00 C ATOM 580 CG ARG A 41 5.214 11.002 3.852 1.00 0.00 C ATOM 581 CD ARG A 41 5.805 9.962 4.805 1.00 0.00 C ATOM 582 NE ARG A 41 6.664 10.626 5.810 1.00 0.00 N ATOM 583 CZ ARG A 41 7.552 9.985 6.582 1.00 0.00 C ATOM 584 NH1 ARG A 41 7.704 8.658 6.468 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.288 10.670 7.467 1.00 0.00 N ATOM 0 H ARG A 41 2.301 9.332 1.967 1.00 0.00 H new ATOM 0 HA ARG A 41 2.944 11.803 3.115 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.108 9.343 3.028 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.117 10.176 1.861 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.012 11.622 3.444 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.545 11.665 4.401 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.004 9.416 5.303 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.387 9.231 4.243 1.00 0.00 H new ATOM 0 HE ARG A 41 6.575 11.636 5.922 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.144 8.137 5.794 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.380 8.170 7.056 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.173 11.680 7.553 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.964 10.182 8.055 1.00 0.00 H new ATOM 599 N ILE A 42 3.521 11.493 -0.096 1.00 0.00 N ATOM 600 CA ILE A 42 3.868 12.214 -1.308 1.00 0.00 C ATOM 601 C ILE A 42 3.081 11.634 -2.485 1.00 0.00 C ATOM 602 O ILE A 42 3.026 10.418 -2.660 1.00 0.00 O ATOM 603 CB ILE A 42 5.384 12.208 -1.519 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.031 11.015 -0.813 1.00 0.00 C ATOM 605 CG2 ILE A 42 6.004 13.538 -1.084 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.493 9.694 -1.364 1.00 0.00 C ATOM 0 H ILE A 42 3.175 10.545 -0.247 1.00 0.00 H new ATOM 0 HA ILE A 42 3.585 13.263 -1.221 1.00 0.00 H new ATOM 0 HB ILE A 42 5.580 12.096 -2.585 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.113 11.054 -0.943 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.837 11.072 0.258 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.082 13.507 -1.244 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.573 14.349 -1.671 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.799 13.706 -0.027 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.969 8.862 -0.845 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.415 9.648 -1.210 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.711 9.629 -2.430 1.00 0.00 H new ATOM 618 N PRO A 43 2.475 12.556 -3.281 1.00 0.00 N ATOM 619 CA PRO A 43 1.694 12.148 -4.436 1.00 0.00 C ATOM 620 C PRO A 43 2.602 11.702 -5.584 1.00 0.00 C ATOM 621 O PRO A 43 2.269 10.775 -6.320 1.00 0.00 O ATOM 622 CB PRO A 43 0.847 13.361 -4.786 1.00 0.00 C ATOM 623 CG PRO A 43 1.518 14.546 -4.111 1.00 0.00 C ATOM 624 CD PRO A 43 2.519 14.004 -3.104 1.00 0.00 C ATOM 0 HA PRO A 43 1.063 11.283 -4.232 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.796 13.504 -5.865 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.177 13.238 -4.432 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.020 15.172 -4.849 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.777 15.172 -3.614 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.519 14.395 -3.290 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.250 14.287 -2.086 1.00 0.00 H new ATOM 632 N GLY A 44 3.732 12.384 -5.700 1.00 0.00 N ATOM 633 CA GLY A 44 4.691 12.070 -6.746 1.00 0.00 C ATOM 634 C GLY A 44 4.803 10.558 -6.951 1.00 0.00 C ATOM 635 O GLY A 44 4.855 10.084 -8.085 1.00 0.00 O ATOM 0 H GLY A 44 4.005 13.152 -5.087 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.386 12.545 -7.678 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.667 12.478 -6.484 1.00 0.00 H new ATOM 639 N VAL A 45 4.836 9.843 -5.837 1.00 0.00 N ATOM 640 CA VAL A 45 4.940 8.394 -5.880 1.00 0.00 C ATOM 641 C VAL A 45 3.537 7.784 -5.841 1.00 0.00 C ATOM 642 O VAL A 45 2.554 8.494 -5.639 1.00 0.00 O ATOM 643 CB VAL A 45 5.839 7.900 -4.745 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.956 8.904 -4.454 1.00 0.00 C ATOM 645 CG2 VAL A 45 5.021 7.608 -3.485 1.00 0.00 C ATOM 0 H VAL A 45 4.793 10.240 -4.898 1.00 0.00 H new ATOM 0 HA VAL A 45 5.408 8.072 -6.810 1.00 0.00 H new ATOM 0 HB VAL A 45 6.303 6.967 -5.066 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.580 8.529 -3.643 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.565 9.040 -5.348 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.520 9.860 -4.163 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.684 7.258 -2.694 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.516 8.518 -3.160 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.279 6.840 -3.703 1.00 0.00 H new ATOM 655 N PRO A 46 3.489 6.440 -6.042 1.00 0.00 N ATOM 656 CA PRO A 46 2.223 5.727 -6.030 1.00 0.00 C ATOM 657 C PRO A 46 1.696 5.567 -4.603 1.00 0.00 C ATOM 658 O PRO A 46 2.044 4.611 -3.912 1.00 0.00 O ATOM 659 CB PRO A 46 2.514 4.398 -6.708 1.00 0.00 C ATOM 660 CG PRO A 46 4.024 4.225 -6.656 1.00 0.00 C ATOM 661 CD PRO A 46 4.634 5.567 -6.284 1.00 0.00 C ATOM 0 HA PRO A 46 1.434 6.264 -6.556 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.009 3.579 -6.195 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.156 4.398 -7.738 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.296 3.466 -5.923 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.403 3.887 -7.621 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.263 5.484 -5.398 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.263 5.952 -7.086 1.00 0.00 H new ATOM 669 N TRP A 47 0.865 6.519 -4.203 1.00 0.00 N ATOM 670 CA TRP A 47 0.286 6.496 -2.871 1.00 0.00 C ATOM 671 C TRP A 47 0.089 5.034 -2.466 1.00 0.00 C ATOM 672 O TRP A 47 0.572 4.605 -1.419 1.00 0.00 O ATOM 673 CB TRP A 47 -1.008 7.310 -2.821 1.00 0.00 C ATOM 674 CG TRP A 47 -0.803 8.784 -2.464 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.269 9.550 -2.709 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.743 9.643 -1.785 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.089 10.835 -2.239 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.173 10.893 -1.659 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.032 9.372 -1.294 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.820 11.972 -1.044 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.665 10.461 -0.682 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.105 11.726 -0.547 1.00 0.00 C ATOM 0 H TRP A 47 0.579 7.311 -4.779 1.00 0.00 H new ATOM 0 HA TRP A 47 0.955 6.969 -2.152 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.502 7.247 -3.790 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.680 6.860 -2.090 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.161 9.205 -3.211 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.759 11.601 -2.305 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.497 8.401 -1.382 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.353 12.942 -0.958 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.658 10.307 -0.287 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.659 12.515 -0.061 1.00 0.00 H new ATOM 693 N CYS A 48 -0.622 4.308 -3.317 1.00 0.00 N ATOM 694 CA CYS A 48 -0.889 2.903 -3.061 1.00 0.00 C ATOM 695 C CYS A 48 0.188 2.074 -3.764 1.00 0.00 C ATOM 696 O CYS A 48 0.264 2.061 -4.991 1.00 0.00 O ATOM 697 CB CYS A 48 -2.297 2.505 -3.507 1.00 0.00 C ATOM 698 SG CYS A 48 -2.975 1.022 -2.675 1.00 0.00 S ATOM 0 H CYS A 48 -1.021 4.667 -4.184 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.851 2.712 -1.989 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.970 3.344 -3.329 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.286 2.328 -4.582 1.00 0.00 H new ATOM 703 N PHE A 49 0.993 1.401 -2.955 1.00 0.00 N ATOM 704 CA PHE A 49 2.062 0.571 -3.483 1.00 0.00 C ATOM 705 C PHE A 49 2.099 -0.788 -2.782 1.00 0.00 C ATOM 706 O PHE A 49 1.511 -0.956 -1.714 1.00 0.00 O ATOM 707 CB PHE A 49 3.376 1.307 -3.212 1.00 0.00 C ATOM 708 CG PHE A 49 3.490 1.876 -1.796 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.621 1.036 -0.734 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.461 3.221 -1.599 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.726 1.563 0.580 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.567 3.749 -0.285 1.00 0.00 C ATOM 713 CZ PHE A 49 3.697 2.909 0.777 1.00 0.00 C ATOM 0 H PHE A 49 0.926 1.414 -1.937 1.00 0.00 H new ATOM 0 HA PHE A 49 1.905 0.396 -4.547 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.206 0.623 -3.385 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.479 2.121 -3.929 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.645 -0.032 -0.891 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.357 3.888 -2.442 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.829 0.896 1.423 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.544 4.817 -0.129 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.777 3.310 1.776 1.00 0.00 H new ATOM 723 N LYS A 50 2.796 -1.724 -3.410 1.00 0.00 N ATOM 724 CA LYS A 50 2.917 -3.063 -2.859 1.00 0.00 C ATOM 725 C LYS A 50 3.620 -2.990 -1.502 1.00 0.00 C ATOM 726 O LYS A 50 4.269 -1.994 -1.188 1.00 0.00 O ATOM 727 CB LYS A 50 3.606 -3.993 -3.860 1.00 0.00 C ATOM 728 CG LYS A 50 2.660 -4.366 -5.003 1.00 0.00 C ATOM 729 CD LYS A 50 2.796 -5.846 -5.366 1.00 0.00 C ATOM 730 CE LYS A 50 3.013 -6.024 -6.870 1.00 0.00 C ATOM 731 NZ LYS A 50 2.169 -7.123 -7.390 1.00 0.00 N ATOM 0 H LYS A 50 3.283 -1.581 -4.295 1.00 0.00 H new ATOM 0 HA LYS A 50 1.931 -3.494 -2.684 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.494 -3.506 -4.263 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.941 -4.897 -3.351 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.631 -4.152 -4.713 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.879 -3.752 -5.876 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.632 -6.283 -4.820 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.899 -6.384 -5.058 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.773 -5.097 -7.390 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.063 -6.239 -7.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.329 -7.230 -8.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.417 -8.010 -6.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.167 -6.903 -7.218 1.00 0.00 H new ATOM 745 N PRO A 51 3.463 -4.087 -0.714 1.00 0.00 N ATOM 746 CA PRO A 51 4.075 -4.157 0.602 1.00 0.00 C ATOM 747 C PRO A 51 5.580 -4.408 0.494 1.00 0.00 C ATOM 748 O PRO A 51 6.007 -5.416 -0.068 1.00 0.00 O ATOM 749 CB PRO A 51 3.337 -5.275 1.320 1.00 0.00 C ATOM 750 CG PRO A 51 2.662 -6.095 0.233 1.00 0.00 C ATOM 751 CD PRO A 51 2.701 -5.286 -1.053 1.00 0.00 C ATOM 0 HA PRO A 51 3.990 -3.222 1.155 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.026 -5.888 1.900 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.603 -4.873 2.018 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.174 -7.048 0.100 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.633 -6.322 0.510 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.179 -5.845 -1.858 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.696 -5.034 -1.393 1.00 0.00 H new ATOM 759 N LEU A 52 6.344 -3.474 1.041 1.00 0.00 N ATOM 760 CA LEU A 52 7.793 -3.581 1.013 1.00 0.00 C ATOM 761 C LEU A 52 8.196 -5.046 1.193 1.00 0.00 C ATOM 762 O LEU A 52 7.606 -5.761 2.002 1.00 0.00 O ATOM 763 CB LEU A 52 8.420 -2.640 2.044 1.00 0.00 C ATOM 764 CG LEU A 52 9.818 -3.020 2.537 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.556 -1.799 3.088 1.00 0.00 C ATOM 766 CD2 LEU A 52 9.748 -4.157 3.558 1.00 0.00 C ATOM 0 H LEU A 52 5.987 -2.639 1.506 1.00 0.00 H new ATOM 0 HA LEU A 52 8.180 -3.260 0.046 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.468 -1.640 1.612 1.00 0.00 H new ATOM 0 HB3 LEU A 52 7.755 -2.583 2.906 1.00 0.00 H new ATOM 0 HG LEU A 52 10.393 -3.386 1.686 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.547 -2.097 3.431 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.654 -1.049 2.303 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.994 -1.380 3.922 1.00 0.00 H new ATOM 0 HD21 LEU A 52 10.755 -4.408 3.893 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.149 -3.842 4.413 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.290 -5.032 3.097 1.00 0.00 H new ATOM 778 N GLN A 53 9.197 -5.450 0.425 1.00 0.00 N ATOM 779 CA GLN A 53 9.685 -6.817 0.489 1.00 0.00 C ATOM 780 C GLN A 53 10.125 -7.157 1.915 1.00 0.00 C ATOM 781 O GLN A 53 11.304 -7.047 2.247 1.00 0.00 O ATOM 782 CB GLN A 53 10.826 -7.039 -0.505 1.00 0.00 C ATOM 783 CG GLN A 53 11.868 -5.923 -0.402 1.00 0.00 C ATOM 784 CD GLN A 53 11.716 -4.925 -1.552 1.00 0.00 C ATOM 785 OE1 GLN A 53 11.782 -5.269 -2.721 1.00 0.00 O ATOM 786 NE2 GLN A 53 11.510 -3.672 -1.157 1.00 0.00 N ATOM 0 H GLN A 53 9.684 -4.854 -0.245 1.00 0.00 H new ATOM 0 HA GLN A 53 8.871 -7.486 0.212 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.299 -8.002 -0.312 1.00 0.00 H new ATOM 0 HB3 GLN A 53 10.428 -7.077 -1.519 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.759 -5.405 0.551 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.870 -6.353 -0.418 1.00 0.00 H new ATOM 0 HE21 GLN A 53 11.466 -3.452 -0.162 1.00 0.00 H new ATOM 0 HE22 GLN A 53 11.396 -2.931 -1.849 1.00 0.00 H new