USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 324 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ -115:sc= -0.416 (180deg=-3.44!) USER MOD Single : A 23 TYR OH : rot -157:sc= -1.15 USER MOD Single : A 25 HIS : no HD1:sc= -12.8! C(o=-13!,f=-11!) USER MOD Single : A 27 THR OG1 : rot 114:sc= -0.543 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -5.49! C(o=-5.5!,f=-14!) USER MOD Single : A 33 ASN : amide:sc= -1.42! C(o=-1.4!,f=-4.4!) 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= -1.02 K(o=-1,f=0) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.238 -3.132 6.562 1.00 0.00 N ATOM 130 CA GLN A 10 4.952 -3.601 5.217 1.00 0.00 C ATOM 131 C GLN A 10 4.854 -2.418 4.252 1.00 0.00 C ATOM 132 O GLN A 10 5.074 -2.572 3.051 1.00 0.00 O ATOM 133 CB GLN A 10 3.672 -4.439 5.189 1.00 0.00 C ATOM 134 CG GLN A 10 2.506 -3.680 5.827 1.00 0.00 C ATOM 135 CD GLN A 10 2.107 -4.311 7.163 1.00 0.00 C ATOM 136 OE1 GLN A 10 2.515 -3.879 8.229 1.00 0.00 O ATOM 137 NE2 GLN A 10 1.289 -5.353 7.047 1.00 0.00 N ATOM 0 HA GLN A 10 5.773 -4.241 4.894 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.424 -4.696 4.159 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.835 -5.376 5.721 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.787 -2.638 5.982 1.00 0.00 H new ATOM 0 HG3 GLN A 10 1.652 -3.682 5.150 1.00 0.00 H new ATOM 0 HE21 GLN A 10 0.986 -5.663 6.124 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.965 -5.842 7.881 1.00 0.00 H new ATOM 146 N CYS A 11 4.523 -1.264 4.812 1.00 0.00 N ATOM 147 CA CYS A 11 4.393 -0.055 4.016 1.00 0.00 C ATOM 148 C CYS A 11 5.410 0.967 4.526 1.00 0.00 C ATOM 149 O CYS A 11 5.068 2.126 4.757 1.00 0.00 O ATOM 150 CB CYS A 11 2.966 0.494 4.050 1.00 0.00 C ATOM 151 SG CYS A 11 1.700 -0.695 4.627 1.00 0.00 S ATOM 0 H CYS A 11 4.341 -1.140 5.808 1.00 0.00 H new ATOM 0 HA CYS A 11 4.600 -0.281 2.970 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.944 1.370 4.698 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.698 0.832 3.049 1.00 0.00 H new ATOM 156 N ALA A 12 6.640 0.502 4.687 1.00 0.00 N ATOM 157 CA ALA A 12 7.709 1.362 5.166 1.00 0.00 C ATOM 158 C ALA A 12 8.711 1.601 4.034 1.00 0.00 C ATOM 159 O ALA A 12 9.920 1.545 4.248 1.00 0.00 O ATOM 160 CB ALA A 12 8.361 0.729 6.397 1.00 0.00 C ATOM 0 H ALA A 12 6.920 -0.460 4.494 1.00 0.00 H new ATOM 0 HA ALA A 12 7.315 2.332 5.468 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.163 1.374 6.756 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.614 0.607 7.182 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.771 -0.245 6.131 1.00 0.00 H new ATOM 166 N VAL A 13 8.169 1.863 2.853 1.00 0.00 N ATOM 167 CA VAL A 13 9.000 2.111 1.687 1.00 0.00 C ATOM 168 C VAL A 13 9.395 3.589 1.653 1.00 0.00 C ATOM 169 O VAL A 13 8.629 4.450 2.083 1.00 0.00 O ATOM 170 CB VAL A 13 8.273 1.657 0.420 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.246 1.017 -0.571 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.126 0.702 0.758 1.00 0.00 C ATOM 0 H VAL A 13 7.165 1.909 2.679 1.00 0.00 H new ATOM 0 HA VAL A 13 9.920 1.530 1.743 1.00 0.00 H new ATOM 0 HB VAL A 13 7.845 2.540 -0.055 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.703 0.703 -1.463 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.012 1.741 -0.848 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.718 0.150 -0.109 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.626 0.395 -0.160 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.522 -0.177 1.267 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.412 1.207 1.408 1.00 0.00 H new ATOM 182 N PRO A 14 10.621 3.844 1.124 1.00 0.00 N ATOM 183 CA PRO A 14 11.127 5.203 1.027 1.00 0.00 C ATOM 184 C PRO A 14 10.440 5.965 -0.108 1.00 0.00 C ATOM 185 O PRO A 14 10.749 7.129 -0.355 1.00 0.00 O ATOM 186 CB PRO A 14 12.625 5.051 0.820 1.00 0.00 C ATOM 187 CG PRO A 14 12.837 3.624 0.344 1.00 0.00 C ATOM 188 CD PRO A 14 11.555 2.850 0.604 1.00 0.00 C ATOM 0 HA PRO A 14 10.920 5.794 1.919 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.992 5.767 0.084 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.168 5.239 1.746 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.083 3.608 -0.718 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.673 3.166 0.872 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.177 2.391 -0.310 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.717 2.045 1.321 1.00 0.00 H new ATOM 196 N ALA A 15 9.521 5.276 -0.768 1.00 0.00 N ATOM 197 CA ALA A 15 8.787 5.873 -1.871 1.00 0.00 C ATOM 198 C ALA A 15 9.541 5.616 -3.178 1.00 0.00 C ATOM 199 O ALA A 15 8.957 5.678 -4.258 1.00 0.00 O ATOM 200 CB ALA A 15 8.583 7.365 -1.601 1.00 0.00 C ATOM 0 H ALA A 15 9.268 4.310 -0.560 1.00 0.00 H new ATOM 0 HA ALA A 15 7.800 5.420 -1.964 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.032 7.813 -2.428 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.018 7.494 -0.678 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.553 7.853 -1.504 1.00 0.00 H new ATOM 206 N LYS A 16 10.827 5.332 -3.035 1.00 0.00 N ATOM 207 CA LYS A 16 11.667 5.065 -4.191 1.00 0.00 C ATOM 208 C LYS A 16 11.702 3.558 -4.453 1.00 0.00 C ATOM 209 O LYS A 16 12.510 3.081 -5.249 1.00 0.00 O ATOM 210 CB LYS A 16 13.052 5.688 -4.002 1.00 0.00 C ATOM 211 CG LYS A 16 13.775 5.066 -2.806 1.00 0.00 C ATOM 212 CD LYS A 16 14.181 3.621 -3.103 1.00 0.00 C ATOM 213 CE LYS A 16 15.451 3.241 -2.339 1.00 0.00 C ATOM 214 NZ LYS A 16 15.155 2.205 -1.324 1.00 0.00 N ATOM 0 H LYS A 16 11.308 5.281 -2.137 1.00 0.00 H new ATOM 0 HA LYS A 16 11.250 5.535 -5.082 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.645 5.544 -4.905 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.954 6.763 -3.853 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.660 5.654 -2.565 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.127 5.093 -1.930 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.370 2.947 -2.826 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.346 3.498 -4.173 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.204 2.872 -3.035 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.869 4.124 -1.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 15.314 2.595 -0.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.163 1.904 -1.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.780 1.387 -1.471 1.00 0.00 H new ATOM 228 N ASP A 17 10.815 2.850 -3.769 1.00 0.00 N ATOM 229 CA ASP A 17 10.734 1.407 -3.918 1.00 0.00 C ATOM 230 C ASP A 17 9.267 0.994 -4.050 1.00 0.00 C ATOM 231 O ASP A 17 8.930 -0.177 -3.882 1.00 0.00 O ATOM 232 CB ASP A 17 11.318 0.693 -2.697 1.00 0.00 C ATOM 233 CG ASP A 17 12.559 -0.157 -2.977 1.00 0.00 C ATOM 234 OD1 ASP A 17 13.049 -0.085 -4.125 1.00 0.00 O ATOM 235 OD2 ASP A 17 12.989 -0.860 -2.038 1.00 0.00 O ATOM 0 H ASP A 17 10.146 3.249 -3.110 1.00 0.00 H new ATOM 0 HA ASP A 17 11.302 1.127 -4.805 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.570 1.440 -1.944 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.548 0.053 -2.266 1.00 0.00 H new ATOM 240 N ARG A 18 8.433 1.978 -4.350 1.00 0.00 N ATOM 241 CA ARG A 18 7.009 1.732 -4.507 1.00 0.00 C ATOM 242 C ARG A 18 6.733 1.051 -5.848 1.00 0.00 C ATOM 243 O ARG A 18 6.963 1.637 -6.905 1.00 0.00 O ATOM 244 CB ARG A 18 6.213 3.036 -4.431 1.00 0.00 C ATOM 245 CG ARG A 18 6.699 3.909 -3.272 1.00 0.00 C ATOM 246 CD ARG A 18 6.408 3.244 -1.925 1.00 0.00 C ATOM 247 NE ARG A 18 6.422 4.257 -0.847 1.00 0.00 N ATOM 248 CZ ARG A 18 5.558 5.278 -0.764 1.00 0.00 C ATOM 249 NH1 ARG A 18 4.606 5.427 -1.695 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.646 6.149 0.250 1.00 0.00 N ATOM 0 H ARG A 18 8.716 2.948 -4.489 1.00 0.00 H new ATOM 0 HA ARG A 18 6.693 1.080 -3.693 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.313 3.582 -5.369 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.154 2.813 -4.303 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.770 4.087 -3.370 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.209 4.882 -3.315 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.438 2.748 -1.957 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.153 2.474 -1.722 1.00 0.00 H new ATOM 0 HE ARG A 18 7.134 4.173 -0.121 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.539 4.763 -2.467 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.948 6.204 -1.632 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.371 6.035 0.959 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.988 6.926 0.313 1.00 0.00 H new ATOM 264 N VAL A 19 6.244 -0.178 -5.763 1.00 0.00 N ATOM 265 CA VAL A 19 5.933 -0.945 -6.957 1.00 0.00 C ATOM 266 C VAL A 19 4.571 -0.508 -7.499 1.00 0.00 C ATOM 267 O VAL A 19 4.175 -0.912 -8.591 1.00 0.00 O ATOM 268 CB VAL A 19 6.003 -2.442 -6.650 1.00 0.00 C ATOM 269 CG1 VAL A 19 6.077 -3.263 -7.939 1.00 0.00 C ATOM 270 CG2 VAL A 19 7.184 -2.759 -5.730 1.00 0.00 C ATOM 0 H VAL A 19 6.056 -0.661 -4.885 1.00 0.00 H new ATOM 0 HA VAL A 19 6.669 -0.752 -7.737 1.00 0.00 H new ATOM 0 HB VAL A 19 5.088 -2.720 -6.128 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.126 -4.324 -7.693 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.191 -3.071 -8.544 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.967 -2.980 -8.500 1.00 0.00 H new ATOM 0 HG21 VAL A 19 7.210 -3.830 -5.528 1.00 0.00 H new ATOM 0 HG22 VAL A 19 8.113 -2.458 -6.214 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.071 -2.215 -4.792 1.00 0.00 H new ATOM 280 N ASP A 20 3.891 0.310 -6.710 1.00 0.00 N ATOM 281 CA ASP A 20 2.581 0.806 -7.097 1.00 0.00 C ATOM 282 C ASP A 20 1.638 -0.378 -7.319 1.00 0.00 C ATOM 283 O ASP A 20 1.868 -1.202 -8.203 1.00 0.00 O ATOM 284 CB ASP A 20 2.656 1.602 -8.401 1.00 0.00 C ATOM 285 CG ASP A 20 1.312 1.836 -9.094 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.366 2.231 -8.379 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.262 1.615 -10.324 1.00 0.00 O ATOM 0 H ASP A 20 4.222 0.642 -5.804 1.00 0.00 H new ATOM 0 HA ASP A 20 2.217 1.454 -6.300 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.114 2.569 -8.193 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.317 1.078 -9.091 1.00 0.00 H new ATOM 292 N CYS A 21 0.595 -0.425 -6.502 1.00 0.00 N ATOM 293 CA CYS A 21 -0.383 -1.494 -6.598 1.00 0.00 C ATOM 294 C CYS A 21 -1.396 -1.123 -7.684 1.00 0.00 C ATOM 295 O CYS A 21 -2.114 -1.984 -8.189 1.00 0.00 O ATOM 296 CB CYS A 21 -1.062 -1.763 -5.254 1.00 0.00 C ATOM 297 SG CYS A 21 -1.311 -3.533 -4.860 1.00 0.00 S ATOM 0 H CYS A 21 0.407 0.261 -5.771 1.00 0.00 H new ATOM 0 HA CYS A 21 0.117 -2.423 -6.870 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.464 -1.310 -4.464 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.031 -1.264 -5.246 1.00 0.00 H new ATOM 302 N GLY A 22 -1.420 0.161 -8.011 1.00 0.00 N ATOM 303 CA GLY A 22 -2.332 0.657 -9.027 1.00 0.00 C ATOM 304 C GLY A 22 -3.786 0.532 -8.567 1.00 0.00 C ATOM 305 O GLY A 22 -4.419 -0.503 -8.770 1.00 0.00 O ATOM 0 H GLY A 22 -0.822 0.872 -7.590 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.105 1.700 -9.247 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.190 0.098 -9.952 1.00 0.00 H new ATOM 309 N TYR A 23 -4.274 1.602 -7.956 1.00 0.00 N ATOM 310 CA TYR A 23 -5.642 1.625 -7.465 1.00 0.00 C ATOM 311 C TYR A 23 -6.286 2.992 -7.701 1.00 0.00 C ATOM 312 O TYR A 23 -5.611 4.019 -7.646 1.00 0.00 O ATOM 313 CB TYR A 23 -5.554 1.369 -5.959 1.00 0.00 C ATOM 314 CG TYR A 23 -5.590 -0.112 -5.577 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.732 -0.855 -5.799 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.481 -0.706 -5.009 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.766 -2.248 -5.439 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.515 -2.099 -4.649 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.656 -2.802 -4.882 1.00 0.00 C ATOM 320 OH TYR A 23 -5.688 -4.118 -4.541 1.00 0.00 O ATOM 0 H TYR A 23 -3.747 2.459 -7.790 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.248 0.880 -7.981 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.632 1.809 -5.579 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.379 1.881 -5.465 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.600 -0.391 -6.243 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.587 -0.125 -4.835 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.653 -2.840 -5.607 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.654 -2.575 -4.204 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.018 -4.293 -3.848 1.00 0.00 H new ATOM 330 N PRO A 24 -7.619 2.961 -7.967 1.00 0.00 N ATOM 331 CA PRO A 24 -8.363 4.185 -8.212 1.00 0.00 C ATOM 332 C PRO A 24 -8.605 4.950 -6.909 1.00 0.00 C ATOM 333 O PRO A 24 -7.956 5.962 -6.649 1.00 0.00 O ATOM 334 CB PRO A 24 -9.649 3.737 -8.885 1.00 0.00 C ATOM 335 CG PRO A 24 -9.788 2.255 -8.574 1.00 0.00 C ATOM 336 CD PRO A 24 -8.452 1.764 -8.041 1.00 0.00 C ATOM 0 HA PRO A 24 -7.821 4.886 -8.847 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.504 4.297 -8.506 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.607 3.908 -9.961 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.576 2.091 -7.839 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.068 1.701 -9.470 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.563 1.298 -7.062 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.013 1.016 -8.702 1.00 0.00 H new ATOM 344 N HIS A 25 -9.541 4.436 -6.124 1.00 0.00 N ATOM 345 CA HIS A 25 -9.876 5.057 -4.854 1.00 0.00 C ATOM 346 C HIS A 25 -8.958 4.514 -3.758 1.00 0.00 C ATOM 347 O HIS A 25 -9.321 3.581 -3.044 1.00 0.00 O ATOM 348 CB HIS A 25 -11.360 4.868 -4.532 1.00 0.00 C ATOM 349 CG HIS A 25 -11.745 3.439 -4.230 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.997 3.084 -3.758 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.032 2.282 -4.339 1.00 0.00 C ATOM 352 CE1 HIS A 25 -13.024 1.770 -3.593 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.805 1.274 -3.953 1.00 0.00 N ATOM 0 H HIS A 25 -10.078 3.597 -6.343 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.711 6.133 -4.917 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.618 5.492 -3.676 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.952 5.223 -5.375 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.011 2.199 -4.681 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.864 1.192 -3.236 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.533 0.291 -3.929 1.00 0.00 H new ATOM 362 N VAL A 26 -7.785 5.122 -3.658 1.00 0.00 N ATOM 363 CA VAL A 26 -6.811 4.711 -2.661 1.00 0.00 C ATOM 364 C VAL A 26 -6.937 5.611 -1.430 1.00 0.00 C ATOM 365 O VAL A 26 -7.039 6.831 -1.556 1.00 0.00 O ATOM 366 CB VAL A 26 -5.406 4.720 -3.267 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.273 3.656 -4.358 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.050 6.106 -3.807 1.00 0.00 C ATOM 0 H VAL A 26 -7.487 5.896 -4.251 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.004 3.688 -2.337 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.698 4.478 -2.474 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.265 3.684 -4.772 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.463 2.671 -3.931 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.996 3.854 -5.149 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.046 6.084 -4.232 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.765 6.390 -4.579 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.085 6.833 -2.995 1.00 0.00 H new ATOM 378 N THR A 27 -6.926 4.975 -0.268 1.00 0.00 N ATOM 379 CA THR A 27 -7.038 5.703 0.984 1.00 0.00 C ATOM 380 C THR A 27 -6.304 4.959 2.101 1.00 0.00 C ATOM 381 O THR A 27 -5.860 3.828 1.911 1.00 0.00 O ATOM 382 CB THR A 27 -8.524 5.921 1.274 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.927 4.727 1.939 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.372 5.942 0.000 1.00 0.00 C ATOM 0 H THR A 27 -6.841 3.964 -0.167 1.00 0.00 H new ATOM 0 HA THR A 27 -6.559 6.680 0.917 1.00 0.00 H new ATOM 0 HB THR A 27 -8.655 6.859 1.813 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.172 4.935 2.865 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.418 6.100 0.262 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.034 6.751 -0.648 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.268 4.991 -0.522 1.00 0.00 H new ATOM 392 N PRO A 28 -6.196 5.641 3.273 1.00 0.00 N ATOM 393 CA PRO A 28 -5.523 5.057 4.420 1.00 0.00 C ATOM 394 C PRO A 28 -6.397 3.989 5.083 1.00 0.00 C ATOM 395 O PRO A 28 -6.440 3.890 6.308 1.00 0.00 O ATOM 396 CB PRO A 28 -5.220 6.230 5.338 1.00 0.00 C ATOM 397 CG PRO A 28 -6.140 7.355 4.894 1.00 0.00 C ATOM 398 CD PRO A 28 -6.710 6.983 3.535 1.00 0.00 C ATOM 0 HA PRO A 28 -4.606 4.534 4.148 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.400 5.967 6.380 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.174 6.527 5.260 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.942 7.500 5.618 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.592 8.295 4.833 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.800 6.995 3.546 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.391 7.686 2.766 1.00 0.00 H new ATOM 406 N LYS A 29 -7.072 3.218 4.243 1.00 0.00 N ATOM 407 CA LYS A 29 -7.942 2.162 4.732 1.00 0.00 C ATOM 408 C LYS A 29 -8.531 1.401 3.542 1.00 0.00 C ATOM 409 O LYS A 29 -8.574 0.172 3.546 1.00 0.00 O ATOM 410 CB LYS A 29 -8.997 2.733 5.681 1.00 0.00 C ATOM 411 CG LYS A 29 -9.481 1.669 6.668 1.00 0.00 C ATOM 412 CD LYS A 29 -10.389 0.650 5.975 1.00 0.00 C ATOM 413 CE LYS A 29 -11.375 0.031 6.967 1.00 0.00 C ATOM 414 NZ LYS A 29 -12.750 0.063 6.420 1.00 0.00 N ATOM 0 H LYS A 29 -7.034 3.304 3.227 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.374 1.442 5.321 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.580 3.578 6.228 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.842 3.111 5.106 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.624 1.158 7.107 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.021 2.146 7.486 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.937 1.136 5.167 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.782 -0.134 5.522 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.086 -0.998 7.181 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.340 0.575 7.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.407 -0.361 7.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.028 1.048 6.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.783 -0.476 5.531 1.00 0.00 H new ATOM 428 N GLU A 30 -8.971 2.164 2.552 1.00 0.00 N ATOM 429 CA GLU A 30 -9.556 1.578 1.359 1.00 0.00 C ATOM 430 C GLU A 30 -8.466 0.954 0.485 1.00 0.00 C ATOM 431 O GLU A 30 -8.676 -0.096 -0.120 1.00 0.00 O ATOM 432 CB GLU A 30 -10.360 2.617 0.574 1.00 0.00 C ATOM 433 CG GLU A 30 -10.881 2.030 -0.739 1.00 0.00 C ATOM 434 CD GLU A 30 -12.242 2.626 -1.104 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.260 3.825 -1.457 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.234 1.870 -1.022 1.00 0.00 O ATOM 0 H GLU A 30 -8.934 3.183 2.552 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.245 0.791 1.666 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.198 2.966 1.178 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.734 3.485 0.365 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.167 2.228 -1.539 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.967 0.947 -0.649 1.00 0.00 H new ATOM 443 N CYS A 31 -7.326 1.628 0.446 1.00 0.00 N ATOM 444 CA CYS A 31 -6.203 1.153 -0.344 1.00 0.00 C ATOM 445 C CYS A 31 -5.563 -0.026 0.391 1.00 0.00 C ATOM 446 O CYS A 31 -4.965 -0.901 -0.233 1.00 0.00 O ATOM 447 CB CYS A 31 -5.193 2.269 -0.620 1.00 0.00 C ATOM 448 SG CYS A 31 -3.488 1.696 -0.955 1.00 0.00 S ATOM 0 H CYS A 31 -7.156 2.499 0.949 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.557 0.823 -1.321 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.540 2.851 -1.474 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.173 2.942 0.237 1.00 0.00 H new ATOM 453 N ASN A 32 -5.710 -0.012 1.708 1.00 0.00 N ATOM 454 CA ASN A 32 -5.154 -1.069 2.535 1.00 0.00 C ATOM 455 C ASN A 32 -6.221 -2.139 2.773 1.00 0.00 C ATOM 456 O ASN A 32 -5.963 -3.141 3.439 1.00 0.00 O ATOM 457 CB ASN A 32 -4.713 -0.529 3.897 1.00 0.00 C ATOM 458 CG ASN A 32 -4.028 0.832 3.751 1.00 0.00 C ATOM 459 OD1 ASN A 32 -4.591 1.788 3.246 1.00 0.00 O ATOM 460 ND2 ASN A 32 -2.785 0.864 4.222 1.00 0.00 N ATOM 0 H ASN A 32 -6.207 0.715 2.223 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.290 -1.484 2.016 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.578 -0.436 4.553 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.030 -1.235 4.369 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -2.243 1.727 4.172 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -2.374 0.026 4.633 1.00 0.00 H new ATOM 467 N ASN A 33 -7.398 -1.890 2.217 1.00 0.00 N ATOM 468 CA ASN A 33 -8.505 -2.819 2.361 1.00 0.00 C ATOM 469 C ASN A 33 -8.632 -3.656 1.087 1.00 0.00 C ATOM 470 O ASN A 33 -8.833 -4.868 1.153 1.00 0.00 O ATOM 471 CB ASN A 33 -9.825 -2.075 2.572 1.00 0.00 C ATOM 472 CG ASN A 33 -11.015 -3.032 2.481 1.00 0.00 C ATOM 473 OD1 ASN A 33 -11.252 -3.675 1.472 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.748 -3.091 3.589 1.00 0.00 N ATOM 0 H ASN A 33 -7.609 -1.058 1.666 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.305 -3.450 3.227 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.820 -1.587 3.547 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.927 -1.290 1.823 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.564 -3.702 3.629 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.494 -2.526 4.399 1.00 0.00 H new ATOM 481 N ARG A 34 -8.510 -2.976 -0.044 1.00 0.00 N ATOM 482 CA ARG A 34 -8.608 -3.642 -1.332 1.00 0.00 C ATOM 483 C ARG A 34 -7.614 -4.802 -1.407 1.00 0.00 C ATOM 484 O ARG A 34 -7.876 -5.808 -2.065 1.00 0.00 O ATOM 485 CB ARG A 34 -8.332 -2.667 -2.478 1.00 0.00 C ATOM 486 CG ARG A 34 -9.225 -2.972 -3.683 1.00 0.00 C ATOM 487 CD ARG A 34 -8.909 -4.351 -4.265 1.00 0.00 C ATOM 488 NE ARG A 34 -9.406 -4.440 -5.656 1.00 0.00 N ATOM 489 CZ ARG A 34 -9.250 -5.514 -6.442 1.00 0.00 C ATOM 490 NH1 ARG A 34 -8.611 -6.596 -5.979 1.00 0.00 N ATOM 491 NH2 ARG A 34 -9.734 -5.505 -7.692 1.00 0.00 N ATOM 0 H ARG A 34 -8.344 -1.971 -0.095 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.624 -4.024 -1.432 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.506 -1.645 -2.141 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.284 -2.732 -2.771 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.272 -2.931 -3.384 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.082 -2.209 -4.448 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.833 -4.526 -4.243 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.371 -5.127 -3.655 1.00 0.00 H new ATOM 0 HE ARG A 34 -9.898 -3.633 -6.040 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -8.243 -6.603 -5.028 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -8.492 -7.413 -6.578 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -10.221 -4.681 -8.044 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -9.615 -6.322 -8.291 1.00 0.00 H new ATOM 505 N GLY A 35 -6.492 -4.623 -0.724 1.00 0.00 N ATOM 506 CA GLY A 35 -5.457 -5.643 -0.706 1.00 0.00 C ATOM 507 C GLY A 35 -4.107 -5.061 -1.130 1.00 0.00 C ATOM 508 O GLY A 35 -3.652 -5.291 -2.249 1.00 0.00 O ATOM 0 H GLY A 35 -6.277 -3.788 -0.180 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.376 -6.067 0.295 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.732 -6.458 -1.376 1.00 0.00 H new ATOM 512 N CYS A 36 -3.504 -4.318 -0.213 1.00 0.00 N ATOM 513 CA CYS A 36 -2.216 -3.701 -0.478 1.00 0.00 C ATOM 514 C CYS A 36 -1.918 -2.707 0.646 1.00 0.00 C ATOM 515 O CYS A 36 -2.496 -2.797 1.729 1.00 0.00 O ATOM 516 CB CYS A 36 -2.180 -3.034 -1.854 1.00 0.00 C ATOM 517 SG CYS A 36 -0.872 -3.653 -2.974 1.00 0.00 S ATOM 0 H CYS A 36 -3.884 -4.130 0.715 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.441 -4.467 -0.498 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.148 -3.175 -2.336 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.045 -1.961 -1.718 1.00 0.00 H new ATOM 522 N CYS A 37 -1.018 -1.781 0.352 1.00 0.00 N ATOM 523 CA CYS A 37 -0.637 -0.771 1.324 1.00 0.00 C ATOM 524 C CYS A 37 -0.965 0.605 0.741 1.00 0.00 C ATOM 525 O CYS A 37 -0.989 0.778 -0.476 1.00 0.00 O ATOM 526 CB CYS A 37 0.838 -0.888 1.714 1.00 0.00 C ATOM 527 SG CYS A 37 1.166 -1.962 3.159 1.00 0.00 S ATOM 0 H CYS A 37 -0.541 -1.709 -0.547 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.201 -0.919 2.245 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.396 -1.271 0.860 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.224 0.109 1.925 1.00 0.00 H new ATOM 532 N PHE A 38 -1.210 1.550 1.638 1.00 0.00 N ATOM 533 CA PHE A 38 -1.535 2.905 1.228 1.00 0.00 C ATOM 534 C PHE A 38 -0.489 3.898 1.736 1.00 0.00 C ATOM 535 O PHE A 38 0.403 3.530 2.500 1.00 0.00 O ATOM 536 CB PHE A 38 -2.891 3.247 1.850 1.00 0.00 C ATOM 537 CG PHE A 38 -3.311 4.706 1.661 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.881 5.104 0.492 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.116 5.605 2.662 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.271 6.458 0.317 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.506 6.959 2.487 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.075 7.357 1.318 1.00 0.00 C ATOM 0 H PHE A 38 -1.190 1.403 2.647 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.558 2.969 0.140 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.653 2.601 1.414 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.857 3.025 2.917 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.037 4.390 -0.303 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.664 5.289 3.591 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.723 6.774 -0.611 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.351 7.673 3.282 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.371 8.387 1.185 1.00 0.00 H new ATOM 552 N ASP A 39 -0.631 5.138 1.293 1.00 0.00 N ATOM 553 CA ASP A 39 0.291 6.187 1.694 1.00 0.00 C ATOM 554 C ASP A 39 -0.134 7.508 1.047 1.00 0.00 C ATOM 555 O ASP A 39 -0.577 7.527 -0.100 1.00 0.00 O ATOM 556 CB ASP A 39 1.716 5.873 1.235 1.00 0.00 C ATOM 557 CG ASP A 39 2.725 7.005 1.436 1.00 0.00 C ATOM 558 OD1 ASP A 39 2.784 7.879 0.544 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.415 6.972 2.478 1.00 0.00 O ATOM 0 H ASP A 39 -1.371 5.440 0.660 1.00 0.00 H new ATOM 0 HA ASP A 39 0.270 6.257 2.782 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.069 4.993 1.772 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.692 5.612 0.177 1.00 0.00 H new ATOM 564 N SER A 40 0.017 8.579 1.812 1.00 0.00 N ATOM 565 CA SER A 40 -0.344 9.901 1.328 1.00 0.00 C ATOM 566 C SER A 40 0.773 10.897 1.641 1.00 0.00 C ATOM 567 O SER A 40 0.565 12.108 1.583 1.00 0.00 O ATOM 568 CB SER A 40 -1.663 10.371 1.945 1.00 0.00 C ATOM 569 OG SER A 40 -1.557 10.556 3.354 1.00 0.00 O ATOM 0 H SER A 40 0.384 8.559 2.763 1.00 0.00 H new ATOM 0 HA SER A 40 -0.478 9.845 0.248 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.968 11.308 1.478 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.443 9.640 1.733 1.00 0.00 H new ATOM 0 HG SER A 40 -2.419 10.858 3.710 1.00 0.00 H new ATOM 575 N ARG A 41 1.936 10.351 1.967 1.00 0.00 N ATOM 576 CA ARG A 41 3.087 11.176 2.290 1.00 0.00 C ATOM 577 C ARG A 41 3.424 12.099 1.117 1.00 0.00 C ATOM 578 O ARG A 41 3.568 13.308 1.295 1.00 0.00 O ATOM 579 CB ARG A 41 4.307 10.315 2.620 1.00 0.00 C ATOM 580 CG ARG A 41 5.150 10.958 3.723 1.00 0.00 C ATOM 581 CD ARG A 41 6.583 10.421 3.702 1.00 0.00 C ATOM 582 NE ARG A 41 7.353 10.988 4.832 1.00 0.00 N ATOM 583 CZ ARG A 41 7.941 12.192 4.811 1.00 0.00 C ATOM 584 NH1 ARG A 41 7.852 12.963 3.719 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.619 12.624 5.883 1.00 0.00 N ATOM 0 H ARG A 41 2.105 9.346 2.014 1.00 0.00 H new ATOM 0 HA ARG A 41 2.832 11.773 3.165 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.982 9.324 2.937 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.914 10.180 1.725 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.161 12.040 3.593 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.697 10.759 4.694 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.573 9.333 3.767 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.063 10.679 2.758 1.00 0.00 H new ATOM 0 HE ARG A 41 7.442 10.427 5.679 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.336 12.634 2.903 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.300 13.879 3.704 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.687 12.037 6.714 1.00 0.00 H new ATOM 0 HH22 ARG A 41 9.067 13.540 5.868 1.00 0.00 H new ATOM 599 N ILE A 42 3.539 11.494 -0.056 1.00 0.00 N ATOM 600 CA ILE A 42 3.856 12.246 -1.258 1.00 0.00 C ATOM 601 C ILE A 42 3.090 11.653 -2.443 1.00 0.00 C ATOM 602 O ILE A 42 3.013 10.434 -2.589 1.00 0.00 O ATOM 603 CB ILE A 42 5.370 12.302 -1.471 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.069 11.150 -0.746 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.932 13.664 -1.058 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.590 9.797 -1.277 1.00 0.00 C ATOM 0 H ILE A 42 3.418 10.491 -0.200 1.00 0.00 H new ATOM 0 HA ILE A 42 3.533 13.282 -1.155 1.00 0.00 H new ATOM 0 HB ILE A 42 5.570 12.181 -2.536 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.148 11.235 -0.877 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.871 11.216 0.324 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.010 13.677 -1.219 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.466 14.447 -1.657 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.721 13.840 -0.003 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.102 8.995 -0.745 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.515 9.706 -1.123 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.811 9.725 -2.342 1.00 0.00 H new ATOM 618 N PRO A 43 2.529 12.566 -3.279 1.00 0.00 N ATOM 619 CA PRO A 43 1.772 12.147 -4.446 1.00 0.00 C ATOM 620 C PRO A 43 2.703 11.652 -5.555 1.00 0.00 C ATOM 621 O PRO A 43 2.376 10.705 -6.268 1.00 0.00 O ATOM 622 CB PRO A 43 0.963 13.368 -4.851 1.00 0.00 C ATOM 623 CG PRO A 43 1.641 14.556 -4.187 1.00 0.00 C ATOM 624 CD PRO A 43 2.600 14.018 -3.137 1.00 0.00 C ATOM 0 HA PRO A 43 1.115 11.302 -4.239 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.946 13.483 -5.935 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.073 13.276 -4.524 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.178 15.151 -4.926 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.900 15.211 -3.728 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.614 14.383 -3.302 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.308 14.333 -2.135 1.00 0.00 H new ATOM 632 N GLY A 44 3.845 12.315 -5.665 1.00 0.00 N ATOM 633 CA GLY A 44 4.825 11.954 -6.675 1.00 0.00 C ATOM 634 C GLY A 44 4.907 10.436 -6.842 1.00 0.00 C ATOM 635 O GLY A 44 4.971 9.934 -7.963 1.00 0.00 O ATOM 0 H GLY A 44 4.113 13.100 -5.071 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.558 12.414 -7.626 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.803 12.346 -6.395 1.00 0.00 H new ATOM 639 N VAL A 45 4.902 9.747 -5.711 1.00 0.00 N ATOM 640 CA VAL A 45 4.975 8.296 -5.718 1.00 0.00 C ATOM 641 C VAL A 45 3.558 7.718 -5.702 1.00 0.00 C ATOM 642 O VAL A 45 2.589 8.446 -5.490 1.00 0.00 O ATOM 643 CB VAL A 45 5.832 7.809 -4.547 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.927 8.823 -4.210 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.967 7.508 -3.322 1.00 0.00 C ATOM 0 H VAL A 45 4.849 10.167 -4.783 1.00 0.00 H new ATOM 0 HA VAL A 45 5.460 7.943 -6.628 1.00 0.00 H new ATOM 0 HB VAL A 45 6.317 6.881 -4.850 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.521 8.453 -3.375 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.570 8.966 -5.078 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.470 9.774 -3.937 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.601 7.164 -2.505 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.441 8.413 -3.017 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.242 6.733 -3.570 1.00 0.00 H new ATOM 655 N PRO A 46 3.480 6.380 -5.935 1.00 0.00 N ATOM 656 CA PRO A 46 2.198 5.697 -5.950 1.00 0.00 C ATOM 657 C PRO A 46 1.657 5.516 -4.530 1.00 0.00 C ATOM 658 O PRO A 46 1.951 4.519 -3.872 1.00 0.00 O ATOM 659 CB PRO A 46 2.463 4.378 -6.657 1.00 0.00 C ATOM 660 CG PRO A 46 3.968 4.169 -6.598 1.00 0.00 C ATOM 661 CD PRO A 46 4.606 5.487 -6.190 1.00 0.00 C ATOM 0 HA PRO A 46 1.425 6.264 -6.470 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.935 3.559 -6.167 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.113 4.411 -7.689 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.217 3.386 -5.881 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.347 3.846 -7.568 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.227 5.368 -5.302 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.250 5.876 -6.979 1.00 0.00 H new ATOM 669 N TRP A 47 0.875 6.496 -4.100 1.00 0.00 N ATOM 670 CA TRP A 47 0.290 6.457 -2.771 1.00 0.00 C ATOM 671 C TRP A 47 0.089 4.990 -2.385 1.00 0.00 C ATOM 672 O TRP A 47 0.598 4.539 -1.360 1.00 0.00 O ATOM 673 CB TRP A 47 -1.004 7.272 -2.717 1.00 0.00 C ATOM 674 CG TRP A 47 -0.794 8.753 -2.393 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.296 9.500 -2.617 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.748 9.641 -1.774 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.115 10.799 -2.189 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.167 10.888 -1.660 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.058 9.399 -1.325 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.823 11.991 -1.100 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.699 10.512 -0.767 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.129 11.773 -0.645 1.00 0.00 C ATOM 0 H TRP A 47 0.633 7.321 -4.649 1.00 0.00 H new ATOM 0 HA TRP A 47 0.956 6.920 -2.043 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.514 7.189 -3.677 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.664 6.837 -1.967 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.202 9.131 -3.075 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.797 11.555 -2.250 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.532 8.432 -1.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.347 12.958 -1.023 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.708 10.381 -0.406 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.691 12.582 -0.201 1.00 0.00 H new ATOM 693 N CYS A 48 -0.655 4.287 -3.226 1.00 0.00 N ATOM 694 CA CYS A 48 -0.930 2.881 -2.986 1.00 0.00 C ATOM 695 C CYS A 48 0.163 2.054 -3.666 1.00 0.00 C ATOM 696 O CYS A 48 0.310 2.097 -4.886 1.00 0.00 O ATOM 697 CB CYS A 48 -2.327 2.486 -3.469 1.00 0.00 C ATOM 698 SG CYS A 48 -3.053 1.037 -2.619 1.00 0.00 S ATOM 0 H CYS A 48 -1.076 4.665 -4.075 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.919 2.685 -1.914 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.995 3.338 -3.339 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.281 2.277 -4.538 1.00 0.00 H new ATOM 703 N PHE A 49 0.903 1.322 -2.846 1.00 0.00 N ATOM 704 CA PHE A 49 1.979 0.487 -3.354 1.00 0.00 C ATOM 705 C PHE A 49 2.014 -0.861 -2.632 1.00 0.00 C ATOM 706 O PHE A 49 1.392 -1.024 -1.583 1.00 0.00 O ATOM 707 CB PHE A 49 3.288 1.231 -3.083 1.00 0.00 C ATOM 708 CG PHE A 49 3.402 1.794 -1.665 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.630 0.957 -0.617 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.276 3.131 -1.451 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.736 1.479 0.699 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.382 3.654 -0.135 1.00 0.00 C ATOM 713 CZ PHE A 49 3.609 2.816 0.912 1.00 0.00 C ATOM 0 H PHE A 49 0.779 1.290 -1.834 1.00 0.00 H new ATOM 0 HA PHE A 49 1.832 0.296 -4.417 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.123 0.553 -3.262 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.383 2.049 -3.797 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.730 -0.105 -0.786 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.095 3.796 -2.283 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.917 0.814 1.531 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.282 4.716 0.034 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.688 3.213 1.913 1.00 0.00 H new ATOM 723 N LYS A 50 2.747 -1.793 -3.222 1.00 0.00 N ATOM 724 CA LYS A 50 2.871 -3.123 -2.649 1.00 0.00 C ATOM 725 C LYS A 50 3.640 -3.034 -1.329 1.00 0.00 C ATOM 726 O LYS A 50 4.298 -2.031 -1.056 1.00 0.00 O ATOM 727 CB LYS A 50 3.495 -4.087 -3.660 1.00 0.00 C ATOM 728 CG LYS A 50 2.486 -4.471 -4.745 1.00 0.00 C ATOM 729 CD LYS A 50 2.454 -5.987 -4.951 1.00 0.00 C ATOM 730 CE LYS A 50 2.723 -6.347 -6.413 1.00 0.00 C ATOM 731 NZ LYS A 50 1.790 -7.403 -6.867 1.00 0.00 N ATOM 0 H LYS A 50 3.262 -1.654 -4.092 1.00 0.00 H new ATOM 0 HA LYS A 50 1.887 -3.532 -2.420 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.369 -3.624 -4.118 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.842 -4.984 -3.147 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.494 -4.117 -4.466 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.748 -3.978 -5.681 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.200 -6.460 -4.313 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.482 -6.378 -4.649 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.611 -5.461 -7.038 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.752 -6.689 -6.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.986 -7.636 -7.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.916 -8.253 -6.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.811 -7.063 -6.778 1.00 0.00 H new ATOM 745 N PRO A 51 3.529 -4.126 -0.525 1.00 0.00 N ATOM 746 CA PRO A 51 4.206 -4.181 0.760 1.00 0.00 C ATOM 747 C PRO A 51 5.706 -4.423 0.579 1.00 0.00 C ATOM 748 O PRO A 51 6.110 -5.422 -0.014 1.00 0.00 O ATOM 749 CB PRO A 51 3.511 -5.297 1.523 1.00 0.00 C ATOM 750 CG PRO A 51 2.789 -6.130 0.477 1.00 0.00 C ATOM 751 CD PRO A 51 2.759 -5.331 -0.816 1.00 0.00 C ATOM 0 HA PRO A 51 4.143 -3.242 1.310 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.232 -5.901 2.074 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.810 -4.893 2.253 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.301 -7.081 0.326 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.776 -6.362 0.806 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.200 -5.893 -1.639 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.737 -5.087 -1.107 1.00 0.00 H new ATOM 759 N LEU A 52 6.490 -3.492 1.101 1.00 0.00 N ATOM 760 CA LEU A 52 7.937 -3.592 1.005 1.00 0.00 C ATOM 761 C LEU A 52 8.345 -5.067 1.032 1.00 0.00 C ATOM 762 O LEU A 52 7.796 -5.852 1.804 1.00 0.00 O ATOM 763 CB LEU A 52 8.606 -2.750 2.093 1.00 0.00 C ATOM 764 CG LEU A 52 10.113 -2.948 2.263 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.706 -1.882 3.187 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.429 -4.365 2.746 1.00 0.00 C ATOM 0 H LEU A 52 6.151 -2.665 1.592 1.00 0.00 H new ATOM 0 HA LEU A 52 8.285 -3.181 0.057 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.420 -1.698 1.876 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.121 -2.970 3.044 1.00 0.00 H new ATOM 0 HG LEU A 52 10.585 -2.827 1.288 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.779 -2.046 3.291 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.529 -0.894 2.763 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.233 -1.946 4.167 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.507 -4.479 2.859 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.943 -4.539 3.706 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.062 -5.088 2.018 1.00 0.00 H new ATOM 778 N GLN A 53 9.303 -5.398 0.180 1.00 0.00 N ATOM 779 CA GLN A 53 9.791 -6.764 0.096 1.00 0.00 C ATOM 780 C GLN A 53 10.350 -7.212 1.448 1.00 0.00 C ATOM 781 O GLN A 53 11.558 -7.156 1.673 1.00 0.00 O ATOM 782 CB GLN A 53 10.843 -6.905 -1.006 1.00 0.00 C ATOM 783 CG GLN A 53 10.222 -7.465 -2.288 1.00 0.00 C ATOM 784 CD GLN A 53 10.029 -6.363 -3.331 1.00 0.00 C ATOM 785 OE1 GLN A 53 10.548 -6.419 -4.434 1.00 0.00 O ATOM 786 NE2 GLN A 53 9.256 -5.361 -2.923 1.00 0.00 N ATOM 0 H GLN A 53 9.755 -4.744 -0.459 1.00 0.00 H new ATOM 0 HA GLN A 53 8.954 -7.412 -0.162 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.294 -5.934 -1.210 1.00 0.00 H new ATOM 0 HB3 GLN A 53 11.643 -7.563 -0.668 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.863 -8.247 -2.695 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.261 -7.926 -2.059 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.853 -5.377 -1.986 1.00 0.00 H new ATOM 0 HE22 GLN A 53 9.066 -4.577 -3.547 1.00 0.00 H new