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= -3.14 X(o=-3.1,f=-3.1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -6.47! C(o=-6.5!,f=-3.3!) USER MOD Single : A 27 THR OG1 : rot 144:sc= -0.631 USER MOD Single : A 29 LYS NZ :NH3+ -160:sc=-0.00577 (180deg=-0.202) USER MOD Single : A 32 ASN : amide:sc= -1.15! C(o=-1.2!,f=-1.6!) USER MOD Single : A 33 ASN : amide:sc= -1.3! C(o=-1.3!,f=-4.5!) 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= -0.0159 X(o=-0.016,f=0) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 4.819 -3.207 6.508 1.00 0.00 N ATOM 130 CA GLN A 10 4.579 -3.604 5.131 1.00 0.00 C ATOM 131 C GLN A 10 4.617 -2.382 4.211 1.00 0.00 C ATOM 132 O GLN A 10 5.110 -2.461 3.087 1.00 0.00 O ATOM 133 CB GLN A 10 3.250 -4.349 4.999 1.00 0.00 C ATOM 134 CG GLN A 10 2.151 -3.659 5.809 1.00 0.00 C ATOM 135 CD GLN A 10 0.768 -3.966 5.232 1.00 0.00 C ATOM 136 OE1 GLN A 10 -0.124 -3.133 5.212 1.00 0.00 O ATOM 137 NE2 GLN A 10 0.640 -5.204 4.763 1.00 0.00 N ATOM 0 HA GLN A 10 5.372 -4.287 4.827 1.00 0.00 H new ATOM 0 HB2 GLN A 10 2.958 -4.396 3.950 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.369 -5.376 5.343 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.197 -3.990 6.847 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.317 -2.582 5.810 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.427 -5.851 4.811 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -0.245 -5.506 4.356 1.00 0.00 H new ATOM 146 N CYS A 11 4.089 -1.280 4.723 1.00 0.00 N ATOM 147 CA CYS A 11 4.056 -0.043 3.962 1.00 0.00 C ATOM 148 C CYS A 11 5.111 0.904 4.537 1.00 0.00 C ATOM 149 O CYS A 11 4.863 2.100 4.685 1.00 0.00 O ATOM 150 CB CYS A 11 2.661 0.587 3.966 1.00 0.00 C ATOM 151 SG CYS A 11 1.299 -0.569 4.362 1.00 0.00 S ATOM 0 H CYS A 11 3.681 -1.218 5.656 1.00 0.00 H new ATOM 0 HA CYS A 11 4.287 -0.250 2.917 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.648 1.403 4.689 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.473 1.026 2.986 1.00 0.00 H new ATOM 156 N ALA A 12 6.266 0.334 4.847 1.00 0.00 N ATOM 157 CA ALA A 12 7.360 1.112 5.403 1.00 0.00 C ATOM 158 C ALA A 12 8.365 1.435 4.296 1.00 0.00 C ATOM 159 O ALA A 12 9.574 1.386 4.516 1.00 0.00 O ATOM 160 CB ALA A 12 7.996 0.342 6.562 1.00 0.00 C ATOM 0 H ALA A 12 6.468 -0.658 4.724 1.00 0.00 H new ATOM 0 HA ALA A 12 6.994 2.058 5.802 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.817 0.925 6.979 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.248 0.164 7.334 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.377 -0.613 6.199 1.00 0.00 H new ATOM 166 N VAL A 13 7.828 1.757 3.128 1.00 0.00 N ATOM 167 CA VAL A 13 8.663 2.088 1.986 1.00 0.00 C ATOM 168 C VAL A 13 8.874 3.603 1.936 1.00 0.00 C ATOM 169 O VAL A 13 8.034 4.366 2.408 1.00 0.00 O ATOM 170 CB VAL A 13 8.042 1.529 0.705 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.098 0.837 -0.160 1.00 0.00 C ATOM 172 CG2 VAL A 13 6.887 0.578 1.025 1.00 0.00 C ATOM 0 H VAL A 13 6.825 1.796 2.948 1.00 0.00 H new ATOM 0 HA VAL A 13 9.645 1.626 2.084 1.00 0.00 H new ATOM 0 HB VAL A 13 7.639 2.366 0.136 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.630 0.449 -1.064 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.873 1.554 -0.432 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.545 0.015 0.399 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.463 0.195 0.097 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.256 -0.253 1.626 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.118 1.114 1.581 1.00 0.00 H new ATOM 182 N PRO A 14 10.032 4.002 1.344 1.00 0.00 N ATOM 183 CA PRO A 14 10.365 5.411 1.227 1.00 0.00 C ATOM 184 C PRO A 14 9.533 6.082 0.131 1.00 0.00 C ATOM 185 O PRO A 14 8.793 7.027 0.399 1.00 0.00 O ATOM 186 CB PRO A 14 11.857 5.441 0.941 1.00 0.00 C ATOM 187 CG PRO A 14 12.215 4.047 0.450 1.00 0.00 C ATOM 188 CD PRO A 14 11.051 3.126 0.774 1.00 0.00 C ATOM 0 HA PRO A 14 10.135 5.974 2.132 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.096 6.193 0.189 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.422 5.696 1.838 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.406 4.058 -0.623 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.127 3.695 0.933 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.684 2.622 -0.120 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.345 2.349 1.480 1.00 0.00 H new ATOM 196 N ALA A 15 9.683 5.565 -1.080 1.00 0.00 N ATOM 197 CA ALA A 15 8.955 6.102 -2.217 1.00 0.00 C ATOM 198 C ALA A 15 9.634 5.650 -3.512 1.00 0.00 C ATOM 199 O ALA A 15 9.001 5.600 -4.565 1.00 0.00 O ATOM 200 CB ALA A 15 8.877 7.625 -2.101 1.00 0.00 C ATOM 0 H ALA A 15 10.297 4.781 -1.298 1.00 0.00 H new ATOM 0 HA ALA A 15 7.933 5.724 -2.231 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.331 8.027 -2.954 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.360 7.894 -1.180 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.884 8.041 -2.086 1.00 0.00 H new ATOM 206 N LYS A 16 10.915 5.332 -3.390 1.00 0.00 N ATOM 207 CA LYS A 16 11.687 4.886 -4.537 1.00 0.00 C ATOM 208 C LYS A 16 11.650 3.358 -4.609 1.00 0.00 C ATOM 209 O LYS A 16 12.308 2.757 -5.457 1.00 0.00 O ATOM 210 CB LYS A 16 13.102 5.466 -4.488 1.00 0.00 C ATOM 211 CG LYS A 16 13.886 4.900 -3.302 1.00 0.00 C ATOM 212 CD LYS A 16 14.684 3.661 -3.712 1.00 0.00 C ATOM 213 CE LYS A 16 16.166 3.997 -3.890 1.00 0.00 C ATOM 214 NZ LYS A 16 17.010 2.854 -3.474 1.00 0.00 N ATOM 0 H LYS A 16 11.437 5.374 -2.515 1.00 0.00 H new ATOM 0 HA LYS A 16 11.246 5.259 -5.461 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.625 5.237 -5.417 1.00 0.00 H new ATOM 0 HB3 LYS A 16 13.051 6.552 -4.410 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.563 5.661 -2.913 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.198 4.644 -2.496 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.572 2.885 -2.955 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.284 3.258 -4.643 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.366 4.244 -4.933 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.419 4.877 -3.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 18.013 3.099 -3.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.831 2.636 -2.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.780 2.023 -4.055 1.00 0.00 H new ATOM 228 N ASP A 17 10.875 2.774 -3.707 1.00 0.00 N ATOM 229 CA ASP A 17 10.744 1.328 -3.657 1.00 0.00 C ATOM 230 C ASP A 17 9.273 0.947 -3.831 1.00 0.00 C ATOM 231 O ASP A 17 8.897 -0.205 -3.621 1.00 0.00 O ATOM 232 CB ASP A 17 11.218 0.778 -2.310 1.00 0.00 C ATOM 233 CG ASP A 17 12.551 0.028 -2.351 1.00 0.00 C ATOM 234 OD1 ASP A 17 13.255 0.178 -3.373 1.00 0.00 O ATOM 235 OD2 ASP A 17 12.836 -0.677 -1.359 1.00 0.00 O ATOM 0 H ASP A 17 10.331 3.276 -3.005 1.00 0.00 H new ATOM 0 HA ASP A 17 11.356 0.907 -4.454 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.306 1.606 -1.607 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.453 0.107 -1.919 1.00 0.00 H new ATOM 240 N ARG A 18 8.480 1.937 -4.214 1.00 0.00 N ATOM 241 CA ARG A 18 7.058 1.721 -4.419 1.00 0.00 C ATOM 242 C ARG A 18 6.816 1.012 -5.753 1.00 0.00 C ATOM 243 O ARG A 18 7.155 1.540 -6.811 1.00 0.00 O ATOM 244 CB ARG A 18 6.291 3.045 -4.407 1.00 0.00 C ATOM 245 CG ARG A 18 6.809 3.968 -3.302 1.00 0.00 C ATOM 246 CD ARG A 18 6.589 3.347 -1.921 1.00 0.00 C ATOM 247 NE ARG A 18 6.836 4.356 -0.867 1.00 0.00 N ATOM 248 CZ ARG A 18 6.091 5.455 -0.689 1.00 0.00 C ATOM 249 NH1 ARG A 18 5.046 5.693 -1.494 1.00 0.00 N ATOM 250 NH2 ARG A 18 6.389 6.316 0.294 1.00 0.00 N ATOM 0 H ARG A 18 8.796 2.891 -4.388 1.00 0.00 H new ATOM 0 HA ARG A 18 6.697 1.098 -3.601 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.393 3.537 -5.374 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.229 2.853 -4.257 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.871 4.161 -3.453 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.299 4.930 -3.358 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.570 2.968 -1.842 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.257 2.496 -1.785 1.00 0.00 H new ATOM 0 HE ARG A 18 7.623 4.205 -0.236 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.818 5.037 -2.242 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.478 6.530 -1.359 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.184 6.135 0.907 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.821 7.153 0.429 1.00 0.00 H new ATOM 264 N VAL A 19 6.232 -0.174 -5.659 1.00 0.00 N ATOM 265 CA VAL A 19 5.940 -0.960 -6.846 1.00 0.00 C ATOM 266 C VAL A 19 4.595 -0.520 -7.427 1.00 0.00 C ATOM 267 O VAL A 19 4.219 -0.942 -8.520 1.00 0.00 O ATOM 268 CB VAL A 19 5.986 -2.452 -6.509 1.00 0.00 C ATOM 269 CG1 VAL A 19 6.258 -3.289 -7.761 1.00 0.00 C ATOM 270 CG2 VAL A 19 7.025 -2.737 -5.423 1.00 0.00 C ATOM 0 H VAL A 19 5.953 -0.609 -4.780 1.00 0.00 H new ATOM 0 HA VAL A 19 6.696 -0.789 -7.612 1.00 0.00 H new ATOM 0 HB VAL A 19 5.008 -2.738 -6.121 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.286 -4.345 -7.494 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.466 -3.120 -8.491 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.216 -2.999 -8.192 1.00 0.00 H new ATOM 0 HG21 VAL A 19 7.037 -3.804 -5.202 1.00 0.00 H new ATOM 0 HG22 VAL A 19 8.010 -2.427 -5.772 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.769 -2.183 -4.520 1.00 0.00 H new ATOM 280 N ASP A 20 3.908 0.323 -6.671 1.00 0.00 N ATOM 281 CA ASP A 20 2.613 0.826 -7.098 1.00 0.00 C ATOM 282 C ASP A 20 1.662 -0.352 -7.319 1.00 0.00 C ATOM 283 O ASP A 20 1.910 -1.203 -8.172 1.00 0.00 O ATOM 284 CB ASP A 20 2.727 1.595 -8.415 1.00 0.00 C ATOM 285 CG ASP A 20 1.403 1.829 -9.144 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.508 2.436 -8.517 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.315 1.395 -10.313 1.00 0.00 O ATOM 0 H ASP A 20 4.223 0.671 -5.765 1.00 0.00 H new ATOM 0 HA ASP A 20 2.238 1.494 -6.323 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.190 2.561 -8.215 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.399 1.051 -9.079 1.00 0.00 H new ATOM 292 N CYS A 21 0.592 -0.363 -6.537 1.00 0.00 N ATOM 293 CA CYS A 21 -0.397 -1.423 -6.637 1.00 0.00 C ATOM 294 C CYS A 21 -1.388 -1.051 -7.742 1.00 0.00 C ATOM 295 O CYS A 21 -2.006 -1.926 -8.347 1.00 0.00 O ATOM 296 CB CYS A 21 -1.099 -1.669 -5.300 1.00 0.00 C ATOM 297 SG CYS A 21 -1.531 -3.417 -4.971 1.00 0.00 S ATOM 0 H CYS A 21 0.389 0.345 -5.832 1.00 0.00 H new ATOM 0 HA CYS A 21 0.095 -2.361 -6.892 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.456 -1.311 -4.496 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.010 -1.072 -5.269 1.00 0.00 H new ATOM 302 N GLY A 22 -1.510 0.248 -7.971 1.00 0.00 N ATOM 303 CA GLY A 22 -2.416 0.746 -8.993 1.00 0.00 C ATOM 304 C GLY A 22 -3.873 0.606 -8.549 1.00 0.00 C ATOM 305 O GLY A 22 -4.507 -0.418 -8.800 1.00 0.00 O ATOM 0 H GLY A 22 -0.997 0.971 -7.467 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.195 1.793 -9.202 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.260 0.196 -9.921 1.00 0.00 H new ATOM 309 N TYR A 23 -4.362 1.650 -7.896 1.00 0.00 N ATOM 310 CA TYR A 23 -5.733 1.656 -7.415 1.00 0.00 C ATOM 311 C TYR A 23 -6.385 3.023 -7.633 1.00 0.00 C ATOM 312 O TYR A 23 -5.713 4.052 -7.575 1.00 0.00 O ATOM 313 CB TYR A 23 -5.654 1.377 -5.912 1.00 0.00 C ATOM 314 CG TYR A 23 -5.759 -0.106 -5.549 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.942 -0.785 -5.756 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.670 -0.764 -5.014 1.00 0.00 C ATOM 317 CE1 TYR A 23 -7.041 -2.180 -5.414 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.769 -2.159 -4.672 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.949 -2.798 -4.889 1.00 0.00 C ATOM 320 OH TYR A 23 -6.043 -4.116 -4.566 1.00 0.00 O ATOM 0 H TYR A 23 -3.833 2.497 -7.689 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.329 0.915 -7.948 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.712 1.769 -5.529 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.453 1.921 -5.409 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.794 -0.270 -6.175 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.744 -0.233 -4.852 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.961 -2.723 -5.571 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.925 -2.686 -4.252 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.187 -4.426 -4.202 1.00 0.00 H new ATOM 330 N PRO A 24 -7.721 2.989 -7.887 1.00 0.00 N ATOM 331 CA PRO A 24 -8.471 4.213 -8.115 1.00 0.00 C ATOM 332 C PRO A 24 -8.704 4.965 -6.803 1.00 0.00 C ATOM 333 O PRO A 24 -8.063 5.983 -6.544 1.00 0.00 O ATOM 334 CB PRO A 24 -9.762 3.765 -8.780 1.00 0.00 C ATOM 335 CG PRO A 24 -9.892 2.280 -8.480 1.00 0.00 C ATOM 336 CD PRO A 24 -8.549 1.790 -7.964 1.00 0.00 C ATOM 0 HA PRO A 24 -7.938 4.922 -8.748 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.615 4.319 -8.389 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.731 3.945 -9.855 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.672 2.107 -7.739 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.179 1.733 -9.378 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.649 1.315 -6.988 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.113 1.050 -8.635 1.00 0.00 H new ATOM 344 N HIS A 25 -9.623 4.435 -6.009 1.00 0.00 N ATOM 345 CA HIS A 25 -9.949 5.044 -4.731 1.00 0.00 C ATOM 346 C HIS A 25 -9.005 4.508 -3.652 1.00 0.00 C ATOM 347 O HIS A 25 -9.355 3.584 -2.920 1.00 0.00 O ATOM 348 CB HIS A 25 -11.425 4.829 -4.387 1.00 0.00 C ATOM 349 CG HIS A 25 -11.771 3.403 -4.033 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.961 3.051 -3.419 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.074 2.245 -4.213 1.00 0.00 C ATOM 352 CE1 HIS A 25 -12.967 1.738 -3.241 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.797 1.240 -3.734 1.00 0.00 N ATOM 0 H HIS A 25 -10.152 3.590 -6.226 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.803 6.123 -4.790 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.690 5.475 -3.550 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -12.034 5.140 -5.236 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.098 2.160 -4.668 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.760 1.163 -2.785 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.523 0.258 -3.735 1.00 0.00 H new ATOM 362 N VAL A 26 -7.828 5.112 -3.589 1.00 0.00 N ATOM 363 CA VAL A 26 -6.831 4.708 -2.612 1.00 0.00 C ATOM 364 C VAL A 26 -6.948 5.597 -1.373 1.00 0.00 C ATOM 365 O VAL A 26 -7.134 6.808 -1.488 1.00 0.00 O ATOM 366 CB VAL A 26 -5.437 4.741 -3.243 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.305 3.681 -4.338 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.114 6.134 -3.787 1.00 0.00 C ATOM 0 H VAL A 26 -7.542 5.878 -4.199 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.004 3.681 -2.292 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.711 4.509 -2.463 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.305 3.726 -4.770 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.471 2.693 -3.909 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.045 3.868 -5.116 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.118 6.130 -4.230 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.847 6.407 -4.546 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.146 6.859 -2.974 1.00 0.00 H new ATOM 378 N THR A 27 -6.833 4.962 -0.216 1.00 0.00 N ATOM 379 CA THR A 27 -6.924 5.681 1.044 1.00 0.00 C ATOM 380 C THR A 27 -6.107 4.968 2.124 1.00 0.00 C ATOM 381 O THR A 27 -5.631 3.854 1.914 1.00 0.00 O ATOM 382 CB THR A 27 -8.405 5.827 1.400 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.728 4.602 2.052 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.305 5.840 0.163 1.00 0.00 C ATOM 0 H THR A 27 -6.678 3.958 -0.124 1.00 0.00 H new ATOM 0 HA THR A 27 -6.495 6.680 0.961 1.00 0.00 H new ATOM 0 HB THR A 27 -8.553 6.746 1.967 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.368 4.775 2.774 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.345 5.946 0.471 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.030 6.677 -0.478 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.182 4.906 -0.386 1.00 0.00 H new ATOM 392 N PRO A 28 -5.967 5.659 3.288 1.00 0.00 N ATOM 393 CA PRO A 28 -5.216 5.104 4.401 1.00 0.00 C ATOM 394 C PRO A 28 -6.014 4.007 5.108 1.00 0.00 C ATOM 395 O PRO A 28 -6.000 3.916 6.335 1.00 0.00 O ATOM 396 CB PRO A 28 -4.912 6.291 5.301 1.00 0.00 C ATOM 397 CG PRO A 28 -5.894 7.380 4.901 1.00 0.00 C ATOM 398 CD PRO A 28 -6.517 6.981 3.573 1.00 0.00 C ATOM 0 HA PRO A 28 -4.295 4.615 4.085 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.030 6.025 6.351 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.883 6.626 5.171 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.664 7.499 5.663 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.384 8.339 4.811 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.605 6.952 3.639 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.264 7.693 2.787 1.00 0.00 H new ATOM 406 N LYS A 29 -6.692 3.201 4.304 1.00 0.00 N ATOM 407 CA LYS A 29 -7.495 2.113 4.837 1.00 0.00 C ATOM 408 C LYS A 29 -8.123 1.334 3.680 1.00 0.00 C ATOM 409 O LYS A 29 -8.068 0.106 3.653 1.00 0.00 O ATOM 410 CB LYS A 29 -8.514 2.645 5.846 1.00 0.00 C ATOM 411 CG LYS A 29 -9.166 1.499 6.623 1.00 0.00 C ATOM 412 CD LYS A 29 -8.123 0.468 7.057 1.00 0.00 C ATOM 413 CE LYS A 29 -8.605 -0.321 8.276 1.00 0.00 C ATOM 414 NZ LYS A 29 -8.553 0.522 9.492 1.00 0.00 N ATOM 0 H LYS A 29 -6.702 3.280 3.287 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.869 1.412 5.390 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.022 3.326 6.540 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.281 3.219 5.326 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.678 1.895 7.500 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.922 1.018 6.002 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.919 -0.217 6.234 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.185 0.971 7.293 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.625 -0.670 8.111 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.984 -1.206 8.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.549 -0.086 10.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.688 1.100 9.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.385 1.145 9.518 1.00 0.00 H new ATOM 428 N GLU A 30 -8.706 2.080 2.754 1.00 0.00 N ATOM 429 CA GLU A 30 -9.344 1.475 1.597 1.00 0.00 C ATOM 430 C GLU A 30 -8.292 0.853 0.676 1.00 0.00 C ATOM 431 O GLU A 30 -8.477 -0.256 0.177 1.00 0.00 O ATOM 432 CB GLU A 30 -10.198 2.497 0.844 1.00 0.00 C ATOM 433 CG GLU A 30 -10.912 1.846 -0.342 1.00 0.00 C ATOM 434 CD GLU A 30 -12.296 1.335 0.064 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.371 0.689 1.131 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.246 1.602 -0.702 1.00 0.00 O ATOM 0 H GLU A 30 -8.750 3.099 2.781 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.008 0.683 1.945 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.933 2.932 1.521 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.568 3.313 0.491 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -11.010 2.568 -1.153 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.312 1.019 -0.723 1.00 0.00 H new ATOM 443 N CYS A 31 -7.213 1.595 0.477 1.00 0.00 N ATOM 444 CA CYS A 31 -6.132 1.131 -0.375 1.00 0.00 C ATOM 445 C CYS A 31 -5.488 -0.090 0.286 1.00 0.00 C ATOM 446 O CYS A 31 -5.096 -1.035 -0.396 1.00 0.00 O ATOM 447 CB CYS A 31 -5.110 2.237 -0.647 1.00 0.00 C ATOM 448 SG CYS A 31 -3.416 1.646 -1.004 1.00 0.00 S ATOM 0 H CYS A 31 -7.064 2.515 0.892 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.531 0.848 -1.349 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.457 2.833 -1.491 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.074 2.899 0.218 1.00 0.00 H new ATOM 453 N ASN A 32 -5.400 -0.029 1.607 1.00 0.00 N ATOM 454 CA ASN A 32 -4.811 -1.118 2.368 1.00 0.00 C ATOM 455 C ASN A 32 -5.869 -2.197 2.610 1.00 0.00 C ATOM 456 O ASN A 32 -5.556 -3.280 3.101 1.00 0.00 O ATOM 457 CB ASN A 32 -4.313 -0.631 3.730 1.00 0.00 C ATOM 458 CG ASN A 32 -4.155 -1.799 4.706 1.00 0.00 C ATOM 459 OD1 ASN A 32 -3.542 -2.811 4.409 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.742 -1.603 5.883 1.00 0.00 N ATOM 0 H ASN A 32 -5.726 0.757 2.169 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.971 -1.513 1.796 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.357 -0.121 3.610 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.014 0.097 4.139 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.695 -2.324 6.603 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.239 -0.732 6.066 1.00 0.00 H new ATOM 467 N ASN A 33 -7.101 -1.863 2.253 1.00 0.00 N ATOM 468 CA ASN A 33 -8.207 -2.789 2.425 1.00 0.00 C ATOM 469 C ASN A 33 -8.413 -3.577 1.130 1.00 0.00 C ATOM 470 O ASN A 33 -8.657 -4.782 1.165 1.00 0.00 O ATOM 471 CB ASN A 33 -9.507 -2.043 2.736 1.00 0.00 C ATOM 472 CG ASN A 33 -10.697 -3.004 2.762 1.00 0.00 C ATOM 473 OD1 ASN A 33 -11.004 -3.680 1.794 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.349 -3.026 3.921 1.00 0.00 N ATOM 0 H ASN A 33 -7.357 -0.964 1.845 1.00 0.00 H new ATOM 0 HA ASN A 33 -7.965 -3.453 3.255 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.420 -1.540 3.699 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.675 -1.270 1.986 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.159 -3.635 4.039 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.039 -2.434 4.692 1.00 0.00 H new ATOM 481 N ARG A 34 -8.306 -2.865 0.018 1.00 0.00 N ATOM 482 CA ARG A 34 -8.478 -3.483 -1.286 1.00 0.00 C ATOM 483 C ARG A 34 -7.506 -4.653 -1.451 1.00 0.00 C ATOM 484 O ARG A 34 -7.739 -5.549 -2.260 1.00 0.00 O ATOM 485 CB ARG A 34 -8.243 -2.471 -2.410 1.00 0.00 C ATOM 486 CG ARG A 34 -9.232 -2.686 -3.557 1.00 0.00 C ATOM 487 CD ARG A 34 -10.667 -2.779 -3.032 1.00 0.00 C ATOM 488 NE ARG A 34 -11.130 -4.184 -3.071 1.00 0.00 N ATOM 489 CZ ARG A 34 -12.386 -4.568 -2.803 1.00 0.00 C ATOM 490 NH1 ARG A 34 -13.310 -3.656 -2.475 1.00 0.00 N ATOM 491 NH2 ARG A 34 -12.716 -5.866 -2.863 1.00 0.00 N ATOM 0 H ARG A 34 -8.102 -1.866 -0.007 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.504 -3.847 -1.348 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.347 -1.458 -2.020 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.223 -2.566 -2.782 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -9.154 -1.864 -4.269 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -8.978 -3.599 -4.095 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -10.715 -2.400 -2.011 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -11.325 -2.154 -3.635 1.00 0.00 H new ATOM 0 HE ARG A 34 -10.451 -4.905 -3.317 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -13.058 -2.669 -2.429 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -14.266 -3.949 -2.271 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -12.012 -6.560 -3.112 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -13.671 -6.159 -2.659 1.00 0.00 H new ATOM 505 N GLY A 35 -6.436 -4.607 -0.670 1.00 0.00 N ATOM 506 CA GLY A 35 -5.428 -5.652 -0.719 1.00 0.00 C ATOM 507 C GLY A 35 -4.083 -5.095 -1.189 1.00 0.00 C ATOM 508 O GLY A 35 -3.653 -5.363 -2.310 1.00 0.00 O ATOM 0 H GLY A 35 -6.246 -3.862 0.000 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.315 -6.100 0.268 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.753 -6.444 -1.393 1.00 0.00 H new ATOM 512 N CYS A 36 -3.456 -4.329 -0.308 1.00 0.00 N ATOM 513 CA CYS A 36 -2.168 -3.732 -0.618 1.00 0.00 C ATOM 514 C CYS A 36 -1.807 -2.757 0.504 1.00 0.00 C ATOM 515 O CYS A 36 -2.300 -2.885 1.624 1.00 0.00 O ATOM 516 CB CYS A 36 -2.177 -3.047 -1.987 1.00 0.00 C ATOM 517 SG CYS A 36 -0.845 -3.582 -3.121 1.00 0.00 S ATOM 0 H CYS A 36 -3.816 -4.108 0.620 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.409 -4.512 -0.679 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.139 -3.234 -2.465 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.098 -1.970 -1.839 1.00 0.00 H new ATOM 522 N CYS A 37 -0.950 -1.805 0.166 1.00 0.00 N ATOM 523 CA CYS A 37 -0.517 -0.810 1.132 1.00 0.00 C ATOM 524 C CYS A 37 -0.848 0.576 0.574 1.00 0.00 C ATOM 525 O CYS A 37 -0.891 0.766 -0.640 1.00 0.00 O ATOM 526 CB CYS A 37 0.970 -0.952 1.463 1.00 0.00 C ATOM 527 SG CYS A 37 1.339 -2.046 2.883 1.00 0.00 S ATOM 0 H CYS A 37 -0.544 -1.702 -0.764 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.047 -0.958 2.073 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.489 -1.334 0.584 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.378 0.038 1.669 1.00 0.00 H new ATOM 532 N PHE A 38 -1.073 1.508 1.488 1.00 0.00 N ATOM 533 CA PHE A 38 -1.399 2.871 1.103 1.00 0.00 C ATOM 534 C PHE A 38 -0.329 3.849 1.592 1.00 0.00 C ATOM 535 O PHE A 38 0.587 3.462 2.316 1.00 0.00 O ATOM 536 CB PHE A 38 -2.732 3.218 1.769 1.00 0.00 C ATOM 537 CG PHE A 38 -3.138 4.685 1.622 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.788 5.103 0.503 1.00 0.00 C ATOM 539 CD2 PHE A 38 -2.848 5.573 2.611 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.165 6.465 0.367 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.224 6.936 2.475 1.00 0.00 C ATOM 542 CZ PHE A 38 -3.875 7.353 1.356 1.00 0.00 C ATOM 0 H PHE A 38 -1.036 1.346 2.494 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.455 2.947 0.017 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.514 2.591 1.341 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.671 2.973 2.829 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.018 4.398 -0.283 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.332 5.242 3.500 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.682 6.796 -0.522 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.993 7.641 3.260 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.162 8.389 1.253 1.00 0.00 H new ATOM 552 N ASP A 39 -0.480 5.098 1.176 1.00 0.00 N ATOM 553 CA ASP A 39 0.462 6.135 1.562 1.00 0.00 C ATOM 554 C ASP A 39 0.029 7.467 0.945 1.00 0.00 C ATOM 555 O ASP A 39 -0.453 7.503 -0.186 1.00 0.00 O ATOM 556 CB ASP A 39 1.870 5.815 1.057 1.00 0.00 C ATOM 557 CG ASP A 39 2.929 6.871 1.383 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.175 7.073 2.591 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.468 7.451 0.416 1.00 0.00 O ATOM 0 H ASP A 39 -1.241 5.415 0.575 1.00 0.00 H new ATOM 0 HA ASP A 39 0.474 6.192 2.650 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.185 4.862 1.483 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.831 5.683 -0.024 1.00 0.00 H new ATOM 564 N SER A 40 0.216 8.528 1.715 1.00 0.00 N ATOM 565 CA SER A 40 -0.149 9.858 1.259 1.00 0.00 C ATOM 566 C SER A 40 0.959 10.854 1.609 1.00 0.00 C ATOM 567 O SER A 40 0.740 12.064 1.589 1.00 0.00 O ATOM 568 CB SER A 40 -1.477 10.305 1.871 1.00 0.00 C ATOM 569 OG SER A 40 -1.393 10.445 3.286 1.00 0.00 O ATOM 0 H SER A 40 0.616 8.494 2.653 1.00 0.00 H new ATOM 0 HA SER A 40 -0.272 9.826 0.176 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.778 11.255 1.430 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.252 9.580 1.624 1.00 0.00 H new ATOM 0 HG SER A 40 -2.261 10.733 3.638 1.00 0.00 H new ATOM 575 N ARG A 41 2.125 10.308 1.921 1.00 0.00 N ATOM 576 CA ARG A 41 3.267 11.133 2.275 1.00 0.00 C ATOM 577 C ARG A 41 3.668 12.019 1.094 1.00 0.00 C ATOM 578 O ARG A 41 4.050 13.173 1.281 1.00 0.00 O ATOM 579 CB ARG A 41 4.463 10.271 2.686 1.00 0.00 C ATOM 580 CG ARG A 41 5.239 10.922 3.834 1.00 0.00 C ATOM 581 CD ARG A 41 6.380 10.018 4.305 1.00 0.00 C ATOM 582 NE ARG A 41 7.678 10.707 4.126 1.00 0.00 N ATOM 583 CZ ARG A 41 8.864 10.084 4.122 1.00 0.00 C ATOM 584 NH1 ARG A 41 8.924 8.756 4.288 1.00 0.00 N ATOM 585 NH2 ARG A 41 9.991 10.790 3.952 1.00 0.00 N ATOM 0 H ARG A 41 2.303 9.304 1.936 1.00 0.00 H new ATOM 0 HA ARG A 41 2.976 11.757 3.120 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.117 9.283 2.990 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.124 10.128 1.831 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.641 11.881 3.508 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.564 11.125 4.665 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.239 9.757 5.354 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.373 9.085 3.741 1.00 0.00 H new ATOM 0 HE ARG A 41 7.669 11.719 3.998 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.067 8.219 4.417 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.827 8.282 4.285 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.945 11.801 3.826 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.894 10.316 3.949 1.00 0.00 H new ATOM 599 N ILE A 42 3.568 11.445 -0.096 1.00 0.00 N ATOM 600 CA ILE A 42 3.916 12.169 -1.307 1.00 0.00 C ATOM 601 C ILE A 42 3.128 11.591 -2.485 1.00 0.00 C ATOM 602 O ILE A 42 3.077 10.375 -2.666 1.00 0.00 O ATOM 603 CB ILE A 42 5.431 12.163 -1.519 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.079 10.972 -0.810 1.00 0.00 C ATOM 605 CG2 ILE A 42 6.050 13.493 -1.086 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.541 9.648 -1.359 1.00 0.00 C ATOM 0 H ILE A 42 3.251 10.487 -0.247 1.00 0.00 H new ATOM 0 HA ILE A 42 3.634 13.218 -1.218 1.00 0.00 H new ATOM 0 HB ILE A 42 5.626 12.048 -2.585 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.160 11.011 -0.940 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.884 11.032 0.261 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.128 13.462 -1.247 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.618 14.304 -1.673 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.846 13.662 -0.029 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.018 8.818 -0.838 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.463 9.602 -1.205 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.759 9.581 -2.425 1.00 0.00 H new ATOM 618 N PRO A 43 2.518 12.514 -3.276 1.00 0.00 N ATOM 619 CA PRO A 43 1.735 12.108 -4.431 1.00 0.00 C ATOM 620 C PRO A 43 2.643 11.671 -5.582 1.00 0.00 C ATOM 621 O PRO A 43 2.297 10.768 -6.342 1.00 0.00 O ATOM 622 CB PRO A 43 0.883 13.320 -4.774 1.00 0.00 C ATOM 623 CG PRO A 43 1.551 14.505 -4.095 1.00 0.00 C ATOM 624 CD PRO A 43 2.556 13.962 -3.092 1.00 0.00 C ATOM 0 HA PRO A 43 1.107 11.240 -4.230 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.830 13.467 -5.853 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.139 13.192 -4.419 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.049 15.136 -4.831 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.809 15.126 -3.594 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.554 14.359 -3.277 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.287 14.239 -2.073 1.00 0.00 H new ATOM 632 N GLY A 44 3.787 12.333 -5.676 1.00 0.00 N ATOM 633 CA GLY A 44 4.747 12.024 -6.721 1.00 0.00 C ATOM 634 C GLY A 44 4.860 10.513 -6.934 1.00 0.00 C ATOM 635 O GLY A 44 4.948 10.046 -8.068 1.00 0.00 O ATOM 0 H GLY A 44 4.070 13.083 -5.045 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.444 12.504 -7.651 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.723 12.431 -6.455 1.00 0.00 H new ATOM 639 N VAL A 45 4.853 9.790 -5.823 1.00 0.00 N ATOM 640 CA VAL A 45 4.953 8.341 -5.873 1.00 0.00 C ATOM 641 C VAL A 45 3.549 7.735 -5.834 1.00 0.00 C ATOM 642 O VAL A 45 2.566 8.449 -5.640 1.00 0.00 O ATOM 643 CB VAL A 45 5.852 7.839 -4.742 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.961 8.848 -4.434 1.00 0.00 C ATOM 645 CG2 VAL A 45 5.033 7.525 -3.489 1.00 0.00 C ATOM 0 H VAL A 45 4.780 10.181 -4.884 1.00 0.00 H new ATOM 0 HA VAL A 45 5.418 8.023 -6.806 1.00 0.00 H new ATOM 0 HB VAL A 45 6.323 6.914 -5.074 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.586 8.467 -3.626 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.572 9.001 -5.324 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.516 9.796 -4.132 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.696 7.170 -2.700 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.521 8.427 -3.154 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.298 6.754 -3.719 1.00 0.00 H new ATOM 655 N PRO A 46 3.497 6.390 -6.027 1.00 0.00 N ATOM 656 CA PRO A 46 2.230 5.680 -6.015 1.00 0.00 C ATOM 657 C PRO A 46 1.698 5.531 -4.588 1.00 0.00 C ATOM 658 O PRO A 46 2.044 4.580 -3.889 1.00 0.00 O ATOM 659 CB PRO A 46 2.520 4.346 -6.683 1.00 0.00 C ATOM 660 CG PRO A 46 4.028 4.170 -6.625 1.00 0.00 C ATOM 661 CD PRO A 46 4.641 5.512 -6.259 1.00 0.00 C ATOM 0 HA PRO A 46 1.444 6.214 -6.548 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.012 3.532 -6.166 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.165 4.340 -7.714 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.296 3.414 -5.887 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.409 3.826 -7.586 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.266 5.433 -5.370 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.274 5.890 -7.061 1.00 0.00 H new ATOM 669 N TRP A 47 0.864 6.485 -4.199 1.00 0.00 N ATOM 670 CA TRP A 47 0.281 6.472 -2.868 1.00 0.00 C ATOM 671 C TRP A 47 0.063 5.013 -2.462 1.00 0.00 C ATOM 672 O TRP A 47 0.528 4.582 -1.408 1.00 0.00 O ATOM 673 CB TRP A 47 -1.002 7.303 -2.824 1.00 0.00 C ATOM 674 CG TRP A 47 -0.780 8.774 -2.464 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.305 9.525 -2.698 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.713 9.645 -1.791 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.140 10.812 -2.227 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.126 10.887 -1.658 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.010 9.392 -1.311 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.763 11.974 -1.046 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.632 10.488 -0.702 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.055 11.745 -0.560 1.00 0.00 C ATOM 0 H TRP A 47 0.578 7.272 -4.782 1.00 0.00 H new ATOM 0 HA TRP A 47 0.954 6.937 -2.147 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.492 7.248 -3.796 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.684 6.861 -2.098 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.196 9.168 -3.193 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.822 11.569 -2.286 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.488 8.428 -1.405 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.283 12.937 -0.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.630 10.347 -0.315 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.602 12.541 -0.077 1.00 0.00 H new ATOM 693 N CYS A 48 -0.646 4.293 -3.320 1.00 0.00 N ATOM 694 CA CYS A 48 -0.931 2.892 -3.064 1.00 0.00 C ATOM 695 C CYS A 48 0.143 2.048 -3.754 1.00 0.00 C ATOM 696 O CYS A 48 0.207 2.002 -4.981 1.00 0.00 O ATOM 697 CB CYS A 48 -2.340 2.509 -3.522 1.00 0.00 C ATOM 698 SG CYS A 48 -3.030 1.017 -2.717 1.00 0.00 S ATOM 0 H CYS A 48 -1.031 4.654 -4.193 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.905 2.703 -1.991 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.009 3.349 -3.333 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.325 2.349 -4.600 1.00 0.00 H new ATOM 703 N PHE A 49 0.959 1.402 -2.935 1.00 0.00 N ATOM 704 CA PHE A 49 2.027 0.563 -3.451 1.00 0.00 C ATOM 705 C PHE A 49 2.049 -0.794 -2.745 1.00 0.00 C ATOM 706 O PHE A 49 1.434 -0.960 -1.692 1.00 0.00 O ATOM 707 CB PHE A 49 3.343 1.291 -3.171 1.00 0.00 C ATOM 708 CG PHE A 49 3.451 1.860 -1.755 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.555 1.019 -0.691 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.443 3.206 -1.560 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.655 1.547 0.624 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.543 3.733 -0.245 1.00 0.00 C ATOM 713 CZ PHE A 49 3.647 2.893 0.819 1.00 0.00 C ATOM 0 H PHE A 49 0.902 1.443 -1.917 1.00 0.00 H new ATOM 0 HA PHE A 49 1.878 0.386 -4.516 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.170 0.601 -3.338 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.456 2.104 -3.888 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.562 -0.050 -0.846 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.361 3.874 -2.405 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.737 0.879 1.469 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.536 4.802 -0.090 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.723 3.294 1.819 1.00 0.00 H new ATOM 723 N LYS A 50 2.763 -1.730 -3.352 1.00 0.00 N ATOM 724 CA LYS A 50 2.873 -3.067 -2.794 1.00 0.00 C ATOM 725 C LYS A 50 3.575 -2.993 -1.437 1.00 0.00 C ATOM 726 O LYS A 50 4.227 -1.998 -1.125 1.00 0.00 O ATOM 727 CB LYS A 50 3.555 -4.009 -3.789 1.00 0.00 C ATOM 728 CG LYS A 50 2.601 -4.393 -4.922 1.00 0.00 C ATOM 729 CD LYS A 50 2.722 -5.881 -5.259 1.00 0.00 C ATOM 730 CE LYS A 50 2.933 -6.087 -6.760 1.00 0.00 C ATOM 731 NZ LYS A 50 1.986 -7.098 -7.282 1.00 0.00 N ATOM 0 H LYS A 50 3.271 -1.589 -4.225 1.00 0.00 H new ATOM 0 HA LYS A 50 1.883 -3.489 -2.618 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.441 -3.528 -4.202 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.892 -4.908 -3.272 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.575 -4.164 -4.632 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.823 -3.797 -5.807 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.556 -6.316 -4.708 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.821 -6.404 -4.939 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.793 -5.143 -7.286 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.957 -6.408 -6.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.142 -7.226 -8.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.139 -8.003 -6.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.010 -6.777 -7.119 1.00 0.00 H new ATOM 745 N PRO A 51 3.414 -4.087 -0.645 1.00 0.00 N ATOM 746 CA PRO A 51 4.025 -4.156 0.671 1.00 0.00 C ATOM 747 C PRO A 51 5.530 -4.412 0.565 1.00 0.00 C ATOM 748 O PRO A 51 5.953 -5.414 -0.008 1.00 0.00 O ATOM 749 CB PRO A 51 3.283 -5.269 1.392 1.00 0.00 C ATOM 750 CG PRO A 51 2.606 -6.090 0.306 1.00 0.00 C ATOM 751 CD PRO A 51 2.648 -5.284 -0.982 1.00 0.00 C ATOM 0 HA PRO A 51 3.943 -3.219 1.222 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.970 -5.883 1.975 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.550 -4.862 2.089 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.116 -7.045 0.176 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.576 -6.314 0.583 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.124 -5.846 -1.785 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.644 -5.029 -1.323 1.00 0.00 H new ATOM 759 N LEU A 52 6.296 -3.487 1.125 1.00 0.00 N ATOM 760 CA LEU A 52 7.744 -3.600 1.100 1.00 0.00 C ATOM 761 C LEU A 52 8.139 -5.073 1.218 1.00 0.00 C ATOM 762 O LEU A 52 7.717 -5.760 2.147 1.00 0.00 O ATOM 763 CB LEU A 52 8.370 -2.708 2.175 1.00 0.00 C ATOM 764 CG LEU A 52 9.857 -2.934 2.452 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.432 -1.808 3.313 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.095 -4.311 3.075 1.00 0.00 C ATOM 0 H LEU A 52 5.941 -2.656 1.599 1.00 0.00 H new ATOM 0 HA LEU A 52 8.137 -3.239 0.150 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.229 -1.667 1.882 1.00 0.00 H new ATOM 0 HB3 LEU A 52 7.821 -2.855 3.105 1.00 0.00 H new ATOM 0 HG LEU A 52 10.389 -2.915 1.501 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.491 -1.993 3.495 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.314 -0.857 2.794 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.901 -1.770 4.264 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.160 -4.447 3.262 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.549 -4.384 4.016 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.745 -5.085 2.392 1.00 0.00 H new ATOM 778 N GLN A 53 8.944 -5.516 0.263 1.00 0.00 N ATOM 779 CA GLN A 53 9.400 -6.895 0.248 1.00 0.00 C ATOM 780 C GLN A 53 10.342 -7.156 1.426 1.00 0.00 C ATOM 781 O GLN A 53 11.538 -7.365 1.233 1.00 0.00 O ATOM 782 CB GLN A 53 10.077 -7.234 -1.081 1.00 0.00 C ATOM 783 CG GLN A 53 11.334 -6.387 -1.288 1.00 0.00 C ATOM 784 CD GLN A 53 11.153 -5.413 -2.453 1.00 0.00 C ATOM 785 OE1 GLN A 53 11.042 -5.797 -3.606 1.00 0.00 O ATOM 786 NE2 GLN A 53 11.131 -4.133 -2.090 1.00 0.00 N ATOM 0 H GLN A 53 9.292 -4.944 -0.506 1.00 0.00 H new ATOM 0 HA GLN A 53 8.532 -7.545 0.352 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.340 -8.292 -1.100 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.380 -7.064 -1.902 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.557 -5.832 -0.377 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.187 -7.037 -1.482 1.00 0.00 H new ATOM 0 HE21 GLN A 53 11.229 -3.880 -1.107 1.00 0.00 H new ATOM 0 HE22 GLN A 53 11.016 -3.405 -2.795 1.00 0.00 H new