USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 497 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 15 TYR OH : rot 147:sc= -0.186 USER MOD Single : A 16 GLN : amide:sc= -5.02 K(o=-5,f=-11!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -1.83 K(o=-1.8,f=-3.6!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 41:sc= 0.102 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.45 USER MOD Single : A 32 SER OG : rot 150:sc= -0.254 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot -18:sc= -3.24 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN :FLIP amide:sc= -1.15! C(o=-2.1!,f=-1.2!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0.0908 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -145:sc= 0 (180deg=-0.0529) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl -171:sc= -6.36! (180deg=-7.24!) USER MOD Single : A 64 GLN : amide:sc= -1.63 K(o=-1.6,f=-2.7!) USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -2.459 -10.392 -5.636 1.00 0.00 N ATOM 164 CA CYS A 11 -2.892 -9.987 -4.301 1.00 0.00 C ATOM 165 C CYS A 11 -1.788 -10.252 -3.282 1.00 0.00 C ATOM 166 O CYS A 11 -0.695 -10.696 -3.632 1.00 0.00 O ATOM 167 CB CYS A 11 -4.146 -10.757 -3.888 1.00 0.00 C ATOM 168 SG CYS A 11 -5.515 -10.309 -4.984 1.00 0.00 S ATOM 0 HA CYS A 11 -3.115 -8.920 -4.328 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.961 -11.830 -3.939 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.403 -10.527 -2.854 1.00 0.00 H new ATOM 173 N CYS A 12 -2.086 -9.974 -2.017 1.00 0.00 N ATOM 174 CA CYS A 12 -1.110 -10.186 -0.951 1.00 0.00 C ATOM 175 C CYS A 12 -1.816 -10.472 0.371 1.00 0.00 C ATOM 176 O CYS A 12 -2.603 -9.660 0.860 1.00 0.00 O ATOM 177 CB CYS A 12 -0.214 -8.956 -0.786 1.00 0.00 C ATOM 178 SG CYS A 12 -1.236 -7.482 -0.535 1.00 0.00 S ATOM 0 H CYS A 12 -2.985 -9.605 -1.706 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.496 -11.043 -1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.456 -9.094 0.063 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.412 -8.830 -1.669 1.00 0.00 H new ATOM 183 N LEU A 13 -1.525 -11.636 0.943 1.00 0.00 N ATOM 184 CA LEU A 13 -2.135 -12.024 2.212 1.00 0.00 C ATOM 185 C LEU A 13 -1.544 -11.208 3.356 1.00 0.00 C ATOM 186 O LEU A 13 -2.225 -10.897 4.334 1.00 0.00 O ATOM 187 CB LEU A 13 -1.906 -13.511 2.489 1.00 0.00 C ATOM 188 CG LEU A 13 -0.460 -13.992 2.304 1.00 0.00 C ATOM 189 CD1 LEU A 13 -0.117 -15.027 3.379 1.00 0.00 C ATOM 190 CD2 LEU A 13 -0.305 -14.630 0.921 1.00 0.00 C ATOM 0 H LEU A 13 -0.878 -12.321 0.554 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.206 -11.832 2.142 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.216 -13.726 3.511 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.553 -14.091 1.831 1.00 0.00 H new ATOM 0 HG LEU A 13 0.214 -13.140 2.392 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.910 -15.365 3.244 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.223 -14.576 4.366 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.793 -15.878 3.294 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.722 -14.971 0.791 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.983 -15.479 0.834 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.543 -13.895 0.152 1.00 0.00 H new ATOM 202 N GLY A 14 -0.266 -10.864 3.222 1.00 0.00 N ATOM 203 CA GLY A 14 0.413 -10.082 4.252 1.00 0.00 C ATOM 204 C GLY A 14 0.460 -8.608 3.867 1.00 0.00 C ATOM 205 O GLY A 14 0.444 -8.257 2.686 1.00 0.00 O ATOM 0 H GLY A 14 0.315 -11.111 2.421 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.105 -10.198 5.204 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.426 -10.459 4.393 1.00 0.00 H new ATOM 209 N TYR A 15 0.517 -7.748 4.879 1.00 0.00 N ATOM 210 CA TYR A 15 0.566 -6.307 4.641 1.00 0.00 C ATOM 211 C TYR A 15 1.819 -5.710 5.273 1.00 0.00 C ATOM 212 O TYR A 15 2.664 -6.429 5.805 1.00 0.00 O ATOM 213 CB TYR A 15 -0.671 -5.627 5.233 1.00 0.00 C ATOM 214 CG TYR A 15 -1.903 -6.120 4.512 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.403 -7.401 4.774 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.545 -5.295 3.581 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.545 -7.858 4.104 1.00 0.00 C ATOM 218 CE2 TYR A 15 -3.686 -5.752 2.911 1.00 0.00 C ATOM 219 CZ TYR A 15 -4.187 -7.033 3.173 1.00 0.00 C ATOM 220 OH TYR A 15 -5.311 -7.482 2.512 1.00 0.00 O ATOM 0 H TYR A 15 0.530 -8.018 5.862 1.00 0.00 H new ATOM 0 HA TYR A 15 0.588 -6.139 3.564 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.746 -5.846 6.298 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.587 -4.545 5.136 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.908 -8.037 5.493 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.160 -4.306 3.380 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.930 -8.847 4.306 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.180 -5.116 2.191 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.912 -6.728 2.340 1.00 0.00 H new ATOM 230 N GLN A 16 1.936 -4.384 5.206 1.00 0.00 N ATOM 231 CA GLN A 16 3.098 -3.702 5.774 1.00 0.00 C ATOM 232 C GLN A 16 3.218 -3.989 7.266 1.00 0.00 C ATOM 233 O GLN A 16 4.309 -4.259 7.770 1.00 0.00 O ATOM 234 CB GLN A 16 2.989 -2.186 5.579 1.00 0.00 C ATOM 235 CG GLN A 16 4.391 -1.591 5.410 1.00 0.00 C ATOM 236 CD GLN A 16 5.189 -1.773 6.697 1.00 0.00 C ATOM 237 OE1 GLN A 16 4.972 -1.060 7.676 1.00 0.00 O ATOM 238 NE2 GLN A 16 6.110 -2.696 6.753 1.00 0.00 N ATOM 0 H GLN A 16 1.250 -3.768 4.770 1.00 0.00 H new ATOM 0 HA GLN A 16 3.980 -4.077 5.255 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.380 -1.964 4.703 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.491 -1.733 6.436 1.00 0.00 H new ATOM 0 HG2 GLN A 16 4.905 -2.078 4.581 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.319 -0.532 5.163 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.290 -3.287 5.941 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.650 -2.826 7.608 1.00 0.00 H new ATOM 247 N LYS A 17 2.078 -3.908 7.962 1.00 0.00 N ATOM 248 CA LYS A 17 2.007 -4.141 9.419 1.00 0.00 C ATOM 249 C LYS A 17 2.317 -2.860 10.195 1.00 0.00 C ATOM 250 O LYS A 17 1.633 -2.530 11.164 1.00 0.00 O ATOM 251 CB LYS A 17 2.961 -5.253 9.884 1.00 0.00 C ATOM 252 CG LYS A 17 2.531 -5.750 11.267 1.00 0.00 C ATOM 253 CD LYS A 17 1.370 -6.735 11.118 1.00 0.00 C ATOM 254 CE LYS A 17 1.916 -8.163 11.052 1.00 0.00 C ATOM 255 NZ LYS A 17 0.785 -9.130 11.124 1.00 0.00 N ATOM 0 H LYS A 17 1.179 -3.680 7.538 1.00 0.00 H new ATOM 0 HA LYS A 17 0.985 -4.460 9.626 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.951 -6.077 9.171 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.983 -4.877 9.923 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.370 -6.233 11.768 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.230 -4.908 11.890 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.684 -6.635 11.960 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.802 -6.510 10.216 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.474 -8.308 10.127 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.610 -8.337 11.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.155 -10.101 11.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.270 -8.996 12.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.139 -8.969 10.325 1.00 0.00 H new ATOM 269 N ARG A 18 3.349 -2.138 9.764 1.00 0.00 N ATOM 270 CA ARG A 18 3.728 -0.896 10.431 1.00 0.00 C ATOM 271 C ARG A 18 3.231 0.309 9.626 1.00 0.00 C ATOM 272 O ARG A 18 2.965 0.192 8.430 1.00 0.00 O ATOM 273 CB ARG A 18 5.248 -0.808 10.576 1.00 0.00 C ATOM 274 CG ARG A 18 5.668 -1.408 11.919 1.00 0.00 C ATOM 275 CD ARG A 18 7.191 -1.345 12.052 1.00 0.00 C ATOM 276 NE ARG A 18 7.630 0.025 12.328 1.00 0.00 N ATOM 277 CZ ARG A 18 7.461 0.600 13.527 1.00 0.00 C ATOM 278 NH1 ARG A 18 6.890 -0.044 14.516 1.00 0.00 N ATOM 279 NH2 ARG A 18 7.872 1.824 13.713 1.00 0.00 N ATOM 0 H ARG A 18 3.932 -2.388 8.965 1.00 0.00 H new ATOM 0 HA ARG A 18 3.271 -0.889 11.421 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.733 -1.342 9.759 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.570 0.231 10.513 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.198 -0.861 12.737 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.329 -2.441 11.990 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.519 -2.006 12.854 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.656 -1.703 11.134 1.00 0.00 H new ATOM 0 HE ARG A 18 8.079 0.559 11.584 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.565 -1.001 14.381 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.771 0.412 15.421 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.317 2.334 12.950 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.748 2.271 14.621 1.00 0.00 H new ATOM 293 N PRO A 19 3.091 1.481 10.266 1.00 0.00 N ATOM 294 CA PRO A 19 2.616 2.691 9.575 1.00 0.00 C ATOM 295 C PRO A 19 3.729 3.439 8.845 1.00 0.00 C ATOM 296 O PRO A 19 4.835 3.600 9.361 1.00 0.00 O ATOM 297 CB PRO A 19 2.061 3.521 10.727 1.00 0.00 C ATOM 298 CG PRO A 19 2.758 3.048 11.999 1.00 0.00 C ATOM 299 CD PRO A 19 3.389 1.683 11.702 1.00 0.00 C ATOM 0 HA PRO A 19 1.893 2.468 8.790 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.244 4.582 10.560 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.982 3.393 10.809 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.521 3.764 12.306 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.045 2.970 12.820 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.462 1.684 11.895 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.955 0.896 12.318 1.00 0.00 H new ATOM 307 N LEU A 20 3.417 3.894 7.633 1.00 0.00 N ATOM 308 CA LEU A 20 4.392 4.626 6.824 1.00 0.00 C ATOM 309 C LEU A 20 4.034 6.118 6.785 1.00 0.00 C ATOM 310 O LEU A 20 2.860 6.477 6.865 1.00 0.00 O ATOM 311 CB LEU A 20 4.432 4.086 5.386 1.00 0.00 C ATOM 312 CG LEU A 20 4.035 2.613 5.216 1.00 0.00 C ATOM 313 CD1 LEU A 20 4.210 2.205 3.752 1.00 0.00 C ATOM 314 CD2 LEU A 20 4.924 1.734 6.102 1.00 0.00 C ATOM 0 H LEU A 20 2.506 3.771 7.192 1.00 0.00 H new ATOM 0 HA LEU A 20 5.372 4.491 7.282 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.770 4.695 4.770 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.441 4.218 4.996 1.00 0.00 H new ATOM 0 HG LEU A 20 2.993 2.483 5.509 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.928 1.159 3.630 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.575 2.828 3.122 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.252 2.337 3.460 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.640 0.689 5.979 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.967 1.863 5.813 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.798 2.024 7.145 1.00 0.00 H new ATOM 326 N PRO A 21 5.035 7.007 6.661 1.00 0.00 N ATOM 327 CA PRO A 21 4.784 8.459 6.615 1.00 0.00 C ATOM 328 C PRO A 21 4.414 8.952 5.218 1.00 0.00 C ATOM 329 O PRO A 21 5.077 8.628 4.233 1.00 0.00 O ATOM 330 CB PRO A 21 6.129 9.033 7.044 1.00 0.00 C ATOM 331 CG PRO A 21 7.187 7.981 6.729 1.00 0.00 C ATOM 332 CD PRO A 21 6.466 6.638 6.564 1.00 0.00 C ATOM 0 HA PRO A 21 3.942 8.755 7.241 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.339 9.961 6.513 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.125 9.269 8.108 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.727 8.241 5.818 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.923 7.925 7.531 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.697 6.172 5.606 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.752 5.929 7.341 1.00 0.00 H new ATOM 340 N GLN A 22 3.355 9.753 5.148 1.00 0.00 N ATOM 341 CA GLN A 22 2.909 10.307 3.871 1.00 0.00 C ATOM 342 C GLN A 22 3.900 11.359 3.349 1.00 0.00 C ATOM 343 O GLN A 22 3.805 11.800 2.203 1.00 0.00 O ATOM 344 CB GLN A 22 1.534 10.959 4.031 1.00 0.00 C ATOM 345 CG GLN A 22 0.923 11.224 2.652 1.00 0.00 C ATOM 346 CD GLN A 22 1.203 12.663 2.233 1.00 0.00 C ATOM 347 OE1 GLN A 22 1.331 13.549 3.079 1.00 0.00 O ATOM 348 NE2 GLN A 22 1.308 12.952 0.965 1.00 0.00 N ATOM 0 H GLN A 22 2.793 10.032 5.952 1.00 0.00 H new ATOM 0 HA GLN A 22 2.851 9.487 3.155 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.878 10.309 4.611 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.627 11.894 4.584 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.342 10.534 1.920 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.152 11.046 2.680 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.202 12.218 0.264 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.496 13.911 0.674 1.00 0.00 H new ATOM 357 N VAL A 23 4.849 11.764 4.202 1.00 0.00 N ATOM 358 CA VAL A 23 5.845 12.768 3.828 1.00 0.00 C ATOM 359 C VAL A 23 6.550 12.413 2.510 1.00 0.00 C ATOM 360 O VAL A 23 7.076 13.289 1.824 1.00 0.00 O ATOM 361 CB VAL A 23 6.884 12.902 4.954 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.634 11.578 5.136 1.00 0.00 C ATOM 363 CG2 VAL A 23 7.885 14.009 4.618 1.00 0.00 C ATOM 0 H VAL A 23 4.946 11.411 5.154 1.00 0.00 H new ATOM 0 HA VAL A 23 5.327 13.716 3.680 1.00 0.00 H new ATOM 0 HB VAL A 23 6.364 13.154 5.878 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.368 11.682 5.935 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.925 10.791 5.394 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.143 11.318 4.208 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.616 14.095 5.422 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.397 13.766 3.687 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.356 14.956 4.505 1.00 0.00 H new ATOM 373 N LEU A 24 6.566 11.125 2.166 1.00 0.00 N ATOM 374 CA LEU A 24 7.228 10.696 0.930 1.00 0.00 C ATOM 375 C LEU A 24 6.332 9.793 0.072 1.00 0.00 C ATOM 376 O LEU A 24 6.747 9.338 -0.994 1.00 0.00 O ATOM 377 CB LEU A 24 8.552 9.974 1.249 1.00 0.00 C ATOM 378 CG LEU A 24 8.469 8.499 1.696 1.00 0.00 C ATOM 379 CD1 LEU A 24 7.300 8.290 2.662 1.00 0.00 C ATOM 380 CD2 LEU A 24 8.287 7.599 0.472 1.00 0.00 C ATOM 0 H LEU A 24 6.140 10.375 2.710 1.00 0.00 H new ATOM 0 HA LEU A 24 7.436 11.596 0.352 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.183 10.022 0.362 1.00 0.00 H new ATOM 0 HB3 LEU A 24 9.061 10.535 2.033 1.00 0.00 H new ATOM 0 HG LEU A 24 9.396 8.241 2.209 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.260 7.243 2.964 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.439 8.917 3.543 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.367 8.561 2.168 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.229 6.558 0.791 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.368 7.872 -0.047 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.135 7.725 -0.202 1.00 0.00 H new ATOM 392 N LEU A 25 5.104 9.535 0.527 1.00 0.00 N ATOM 393 CA LEU A 25 4.194 8.685 -0.236 1.00 0.00 C ATOM 394 C LEU A 25 3.634 9.450 -1.435 1.00 0.00 C ATOM 395 O LEU A 25 3.843 10.655 -1.571 1.00 0.00 O ATOM 396 CB LEU A 25 3.038 8.215 0.650 1.00 0.00 C ATOM 397 CG LEU A 25 2.503 6.809 0.353 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.657 5.803 0.328 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.510 6.413 1.447 1.00 0.00 C ATOM 0 H LEU A 25 4.724 9.895 1.402 1.00 0.00 H new ATOM 0 HA LEU A 25 4.751 7.818 -0.590 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.364 8.248 1.689 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.217 8.925 0.551 1.00 0.00 H new ATOM 0 HG LEU A 25 2.009 6.808 -0.619 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.267 4.807 0.116 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.370 6.086 -0.447 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.157 5.799 1.297 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.124 5.414 1.244 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.013 6.418 2.414 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.684 7.124 1.464 1.00 0.00 H new ATOM 411 N SER A 26 2.927 8.735 -2.308 1.00 0.00 N ATOM 412 CA SER A 26 2.351 9.360 -3.498 1.00 0.00 C ATOM 413 C SER A 26 0.852 9.077 -3.596 1.00 0.00 C ATOM 414 O SER A 26 0.028 9.984 -3.480 1.00 0.00 O ATOM 415 CB SER A 26 3.040 8.841 -4.761 1.00 0.00 C ATOM 416 OG SER A 26 3.118 9.891 -5.717 1.00 0.00 O ATOM 0 H SER A 26 2.741 7.736 -2.217 1.00 0.00 H new ATOM 0 HA SER A 26 2.505 10.436 -3.412 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.039 8.477 -4.521 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.484 7.999 -5.173 1.00 0.00 H new ATOM 0 HG SER A 26 3.561 9.563 -6.528 1.00 0.00 H new ATOM 422 N SER A 27 0.508 7.811 -3.819 1.00 0.00 N ATOM 423 CA SER A 27 -0.898 7.423 -3.940 1.00 0.00 C ATOM 424 C SER A 27 -1.076 5.940 -3.611 1.00 0.00 C ATOM 425 O SER A 27 -0.143 5.269 -3.171 1.00 0.00 O ATOM 426 CB SER A 27 -1.399 7.691 -5.361 1.00 0.00 C ATOM 427 OG SER A 27 -2.148 8.899 -5.374 1.00 0.00 O ATOM 0 H SER A 27 1.173 7.044 -3.919 1.00 0.00 H new ATOM 0 HA SER A 27 -1.478 8.017 -3.233 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.556 7.765 -6.048 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.018 6.862 -5.703 1.00 0.00 H new ATOM 0 HG SER A 27 -1.705 9.564 -4.807 1.00 0.00 H new ATOM 433 N TRP A 28 -2.290 5.445 -3.833 1.00 0.00 N ATOM 434 CA TRP A 28 -2.599 4.040 -3.561 1.00 0.00 C ATOM 435 C TRP A 28 -3.569 3.501 -4.606 1.00 0.00 C ATOM 436 O TRP A 28 -4.508 4.187 -5.009 1.00 0.00 O ATOM 437 CB TRP A 28 -3.232 3.881 -2.174 1.00 0.00 C ATOM 438 CG TRP A 28 -4.373 4.841 -2.027 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.255 6.126 -1.623 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.793 4.620 -2.280 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.509 6.710 -1.610 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.490 5.822 -2.009 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.538 3.507 -2.714 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.874 5.916 -2.164 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.930 3.599 -2.870 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.596 4.800 -2.596 1.00 0.00 C ATOM 0 H TRP A 28 -3.072 5.989 -4.198 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.665 3.480 -3.598 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.585 2.858 -2.040 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.487 4.065 -1.400 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.331 6.617 -1.354 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.688 7.677 -1.339 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.035 2.576 -2.928 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.383 6.844 -1.952 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.491 2.738 -3.203 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.667 4.864 -2.718 1.00 0.00 H new ATOM 457 N TYR A 29 -3.341 2.262 -5.038 1.00 0.00 N ATOM 458 CA TYR A 29 -4.216 1.648 -6.035 1.00 0.00 C ATOM 459 C TYR A 29 -4.827 0.345 -5.485 1.00 0.00 C ATOM 460 O TYR A 29 -4.145 -0.416 -4.800 1.00 0.00 O ATOM 461 CB TYR A 29 -3.447 1.376 -7.346 1.00 0.00 C ATOM 462 CG TYR A 29 -2.482 0.213 -7.200 1.00 0.00 C ATOM 463 CD1 TYR A 29 -1.223 0.402 -6.613 1.00 0.00 C ATOM 464 CD2 TYR A 29 -2.851 -1.054 -7.667 1.00 0.00 C ATOM 465 CE1 TYR A 29 -0.338 -0.676 -6.497 1.00 0.00 C ATOM 466 CE2 TYR A 29 -1.964 -2.130 -7.551 1.00 0.00 C ATOM 467 CZ TYR A 29 -0.708 -1.942 -6.966 1.00 0.00 C ATOM 468 OH TYR A 29 0.167 -3.002 -6.851 1.00 0.00 O ATOM 0 H TYR A 29 -2.572 1.672 -4.720 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.026 2.344 -6.255 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.156 1.162 -8.146 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.897 2.271 -7.638 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.936 1.378 -6.251 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.822 -1.201 -8.117 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.632 -0.531 -6.045 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.250 -3.106 -7.914 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.246 -3.809 -7.224 1.00 0.00 H new ATOM 478 N PRO A 30 -6.113 0.068 -5.772 1.00 0.00 N ATOM 479 CA PRO A 30 -6.770 -1.156 -5.279 1.00 0.00 C ATOM 480 C PRO A 30 -6.477 -2.373 -6.152 1.00 0.00 C ATOM 481 O PRO A 30 -6.360 -2.267 -7.373 1.00 0.00 O ATOM 482 CB PRO A 30 -8.246 -0.786 -5.350 1.00 0.00 C ATOM 483 CG PRO A 30 -8.380 0.318 -6.394 1.00 0.00 C ATOM 484 CD PRO A 30 -6.992 0.936 -6.591 1.00 0.00 C ATOM 0 HA PRO A 30 -6.425 -1.443 -4.286 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.848 -1.652 -5.625 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.605 -0.444 -4.379 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.757 -0.086 -7.334 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.093 1.074 -6.064 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.696 0.933 -7.640 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.961 1.972 -6.254 1.00 0.00 H new ATOM 492 N THR A 31 -6.364 -3.533 -5.511 1.00 0.00 N ATOM 493 CA THR A 31 -6.088 -4.769 -6.237 1.00 0.00 C ATOM 494 C THR A 31 -7.372 -5.572 -6.421 1.00 0.00 C ATOM 495 O THR A 31 -8.435 -5.193 -5.930 1.00 0.00 O ATOM 496 CB THR A 31 -5.064 -5.620 -5.478 1.00 0.00 C ATOM 497 OG1 THR A 31 -4.909 -6.874 -6.125 1.00 0.00 O ATOM 498 CG2 THR A 31 -5.542 -5.838 -4.041 1.00 0.00 C ATOM 0 H THR A 31 -6.458 -3.643 -4.501 1.00 0.00 H new ATOM 0 HA THR A 31 -5.682 -4.506 -7.214 1.00 0.00 H new ATOM 0 HB THR A 31 -4.105 -5.102 -5.465 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.253 -7.415 -5.638 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.813 -6.443 -3.503 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.651 -4.874 -3.544 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.503 -6.352 -4.051 1.00 0.00 H new ATOM 506 N SER A 32 -7.260 -6.685 -7.138 1.00 0.00 N ATOM 507 CA SER A 32 -8.416 -7.541 -7.389 1.00 0.00 C ATOM 508 C SER A 32 -8.964 -8.094 -6.078 1.00 0.00 C ATOM 509 O SER A 32 -8.215 -8.358 -5.137 1.00 0.00 O ATOM 510 CB SER A 32 -8.032 -8.707 -8.299 1.00 0.00 C ATOM 511 OG SER A 32 -9.150 -9.064 -9.101 1.00 0.00 O ATOM 0 H SER A 32 -6.388 -7.015 -7.553 1.00 0.00 H new ATOM 0 HA SER A 32 -9.181 -6.937 -7.877 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.190 -8.427 -8.932 1.00 0.00 H new ATOM 0 HB3 SER A 32 -7.712 -9.560 -7.701 1.00 0.00 H new ATOM 0 HG SER A 32 -8.837 -9.422 -9.958 1.00 0.00 H new ATOM 517 N GLN A 33 -10.283 -8.267 -6.026 1.00 0.00 N ATOM 518 CA GLN A 33 -10.926 -8.792 -4.824 1.00 0.00 C ATOM 519 C GLN A 33 -11.411 -10.223 -5.052 1.00 0.00 C ATOM 520 O GLN A 33 -12.381 -10.667 -4.437 1.00 0.00 O ATOM 521 CB GLN A 33 -12.119 -7.919 -4.432 1.00 0.00 C ATOM 522 CG GLN A 33 -12.442 -8.131 -2.952 1.00 0.00 C ATOM 523 CD GLN A 33 -13.697 -7.345 -2.587 1.00 0.00 C ATOM 524 OE1 GLN A 33 -13.840 -6.181 -2.959 1.00 0.00 O ATOM 525 NE2 GLN A 33 -14.627 -7.920 -1.872 1.00 0.00 N ATOM 0 H GLN A 33 -10.921 -8.054 -6.793 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.189 -8.785 -4.021 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -11.892 -6.869 -4.619 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -12.985 -8.172 -5.044 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -12.593 -9.191 -2.750 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -11.604 -7.805 -2.336 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -14.509 -8.885 -1.563 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -15.471 -7.404 -1.623 1.00 0.00 H new ATOM 534 N LEU A 34 -10.726 -10.940 -5.939 1.00 0.00 N ATOM 535 CA LEU A 34 -11.096 -12.319 -6.239 1.00 0.00 C ATOM 536 C LEU A 34 -9.952 -13.262 -5.881 1.00 0.00 C ATOM 537 O LEU A 34 -9.732 -14.277 -6.542 1.00 0.00 O ATOM 538 CB LEU A 34 -11.418 -12.468 -7.726 1.00 0.00 C ATOM 539 CG LEU A 34 -10.319 -11.984 -8.678 1.00 0.00 C ATOM 540 CD1 LEU A 34 -9.413 -13.156 -9.051 1.00 0.00 C ATOM 541 CD2 LEU A 34 -10.956 -11.407 -9.941 1.00 0.00 C ATOM 0 H LEU A 34 -9.919 -10.593 -6.458 1.00 0.00 H new ATOM 0 HA LEU A 34 -11.976 -12.574 -5.648 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -11.622 -13.518 -7.935 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -12.333 -11.916 -7.941 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.727 -11.212 -8.186 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -8.632 -12.811 -9.728 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -8.957 -13.565 -8.149 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -10.003 -13.930 -9.542 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -10.174 -11.063 -10.618 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -11.549 -12.177 -10.434 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -11.599 -10.569 -9.674 1.00 0.00 H new ATOM 553 N CYS A 35 -9.223 -12.910 -4.826 1.00 0.00 N ATOM 554 CA CYS A 35 -8.095 -13.724 -4.382 1.00 0.00 C ATOM 555 C CYS A 35 -8.474 -14.536 -3.146 1.00 0.00 C ATOM 556 O CYS A 35 -8.665 -15.750 -3.216 1.00 0.00 O ATOM 557 CB CYS A 35 -6.895 -12.833 -4.055 1.00 0.00 C ATOM 558 SG CYS A 35 -6.271 -12.084 -5.579 1.00 0.00 S ATOM 0 H CYS A 35 -9.391 -12.074 -4.266 1.00 0.00 H new ATOM 0 HA CYS A 35 -7.830 -14.406 -5.189 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.186 -12.056 -3.348 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.111 -13.421 -3.578 1.00 0.00 H new ATOM 563 N SER A 36 -8.577 -13.848 -2.014 1.00 0.00 N ATOM 564 CA SER A 36 -8.932 -14.501 -0.756 1.00 0.00 C ATOM 565 C SER A 36 -8.949 -13.482 0.376 1.00 0.00 C ATOM 566 O SER A 36 -9.814 -13.514 1.251 1.00 0.00 O ATOM 567 CB SER A 36 -7.929 -15.606 -0.415 1.00 0.00 C ATOM 568 OG SER A 36 -8.220 -16.120 0.877 1.00 0.00 O ATOM 0 H SER A 36 -8.421 -12.843 -1.940 1.00 0.00 H new ATOM 0 HA SER A 36 -9.922 -14.941 -0.873 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.982 -16.403 -1.157 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.913 -15.212 -0.442 1.00 0.00 H new ATOM 0 HG SER A 36 -7.581 -16.829 1.099 1.00 0.00 H new ATOM 574 N LYS A 37 -7.980 -12.573 0.343 1.00 0.00 N ATOM 575 CA LYS A 37 -7.882 -11.536 1.366 1.00 0.00 C ATOM 576 C LYS A 37 -6.991 -10.385 0.874 1.00 0.00 C ATOM 577 O LYS A 37 -5.924 -10.130 1.436 1.00 0.00 O ATOM 578 CB LYS A 37 -7.302 -12.116 2.660 1.00 0.00 C ATOM 579 CG LYS A 37 -5.952 -12.770 2.367 1.00 0.00 C ATOM 580 CD LYS A 37 -5.662 -13.841 3.420 1.00 0.00 C ATOM 581 CE LYS A 37 -5.049 -13.187 4.659 1.00 0.00 C ATOM 582 NZ LYS A 37 -5.415 -13.975 5.870 1.00 0.00 N ATOM 0 H LYS A 37 -7.256 -12.532 -0.375 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.884 -11.154 1.564 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.182 -11.327 3.403 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.989 -12.849 3.082 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.961 -13.216 1.373 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.163 -12.018 2.372 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.582 -14.361 3.688 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.980 -14.588 3.015 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.965 -13.138 4.558 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.407 -12.162 4.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.998 -13.530 6.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.450 -14.000 5.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.053 -14.945 5.776 1.00 0.00 H new ATOM 596 N PRO A 38 -7.413 -9.674 -0.187 1.00 0.00 N ATOM 597 CA PRO A 38 -6.628 -8.554 -0.735 1.00 0.00 C ATOM 598 C PRO A 38 -6.855 -7.246 0.022 1.00 0.00 C ATOM 599 O PRO A 38 -7.425 -7.232 1.113 1.00 0.00 O ATOM 600 CB PRO A 38 -7.161 -8.450 -2.158 1.00 0.00 C ATOM 601 CG PRO A 38 -8.560 -9.056 -2.157 1.00 0.00 C ATOM 602 CD PRO A 38 -8.683 -9.931 -0.906 1.00 0.00 C ATOM 0 HA PRO A 38 -5.554 -8.725 -0.665 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -7.192 -7.410 -2.483 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -6.511 -8.982 -2.853 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -9.317 -8.272 -2.152 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -8.721 -9.649 -3.057 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.549 -9.655 -0.305 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.795 -10.985 -1.161 1.00 0.00 H new ATOM 610 N GLY A 39 -6.403 -6.150 -0.577 1.00 0.00 N ATOM 611 CA GLY A 39 -6.557 -4.833 0.037 1.00 0.00 C ATOM 612 C GLY A 39 -6.170 -3.738 -0.950 1.00 0.00 C ATOM 613 O GLY A 39 -6.779 -3.594 -2.010 1.00 0.00 O ATOM 0 H GLY A 39 -5.930 -6.145 -1.481 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.589 -4.693 0.359 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.933 -4.765 0.928 1.00 0.00 H new ATOM 617 N VAL A 40 -5.144 -2.970 -0.593 1.00 0.00 N ATOM 618 CA VAL A 40 -4.677 -1.893 -1.462 1.00 0.00 C ATOM 619 C VAL A 40 -3.170 -1.717 -1.327 1.00 0.00 C ATOM 620 O VAL A 40 -2.616 -1.792 -0.231 1.00 0.00 O ATOM 621 CB VAL A 40 -5.359 -0.568 -1.110 1.00 0.00 C ATOM 622 CG1 VAL A 40 -5.028 0.475 -2.176 1.00 0.00 C ATOM 623 CG2 VAL A 40 -6.873 -0.767 -1.052 1.00 0.00 C ATOM 0 H VAL A 40 -4.626 -3.071 0.280 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.929 -2.166 -2.487 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.000 -0.227 -0.139 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.514 1.418 -1.925 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.949 0.622 -2.218 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.385 0.130 -3.146 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.355 0.178 -0.801 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.232 -1.111 -2.022 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -7.113 -1.510 -0.291 1.00 0.00 H new ATOM 633 N ILE A 41 -2.516 -1.475 -2.456 1.00 0.00 N ATOM 634 CA ILE A 41 -1.072 -1.281 -2.460 1.00 0.00 C ATOM 635 C ILE A 41 -0.748 0.203 -2.644 1.00 0.00 C ATOM 636 O ILE A 41 -1.293 0.872 -3.521 1.00 0.00 O ATOM 637 CB ILE A 41 -0.432 -2.123 -3.584 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.461 -3.593 -3.170 1.00 0.00 C ATOM 639 CG2 ILE A 41 1.027 -1.709 -3.834 1.00 0.00 C ATOM 640 CD1 ILE A 41 -1.884 -4.136 -3.307 1.00 0.00 C ATOM 0 H ILE A 41 -2.958 -1.409 -3.373 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.661 -1.610 -1.506 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.997 -1.961 -4.502 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.221 -4.171 -3.794 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.118 -3.698 -2.141 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.448 -2.322 -4.631 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.062 -0.659 -4.126 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.607 -1.852 -2.922 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.903 -5.185 -3.011 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.555 -3.565 -2.664 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.210 -4.045 -4.343 1.00 0.00 H new ATOM 652 N PHE A 42 0.158 0.699 -1.806 1.00 0.00 N ATOM 653 CA PHE A 42 0.568 2.095 -1.885 1.00 0.00 C ATOM 654 C PHE A 42 1.720 2.240 -2.869 1.00 0.00 C ATOM 655 O PHE A 42 2.377 1.263 -3.220 1.00 0.00 O ATOM 656 CB PHE A 42 1.020 2.605 -0.514 1.00 0.00 C ATOM 657 CG PHE A 42 -0.171 3.138 0.242 1.00 0.00 C ATOM 658 CD1 PHE A 42 -0.550 4.478 0.095 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.898 2.293 1.088 1.00 0.00 C ATOM 660 CE1 PHE A 42 -1.657 4.973 0.795 1.00 0.00 C ATOM 661 CE2 PHE A 42 -2.005 2.788 1.787 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.385 4.127 1.640 1.00 0.00 C ATOM 0 H PHE A 42 0.618 0.160 -1.072 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.287 2.682 -2.221 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.490 1.799 0.049 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.768 3.388 -0.634 1.00 0.00 H new ATOM 0 HD1 PHE A 42 0.011 5.130 -0.558 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.605 1.260 1.201 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.949 6.007 0.683 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.566 2.136 2.440 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.240 4.508 2.179 1.00 0.00 H new ATOM 672 N LEU A 43 1.955 3.470 -3.307 1.00 0.00 N ATOM 673 CA LEU A 43 3.033 3.737 -4.252 1.00 0.00 C ATOM 674 C LEU A 43 3.773 5.007 -3.859 1.00 0.00 C ATOM 675 O LEU A 43 3.340 6.115 -4.175 1.00 0.00 O ATOM 676 CB LEU A 43 2.476 3.904 -5.665 1.00 0.00 C ATOM 677 CG LEU A 43 1.598 2.751 -6.156 1.00 0.00 C ATOM 678 CD1 LEU A 43 0.574 3.279 -7.162 1.00 0.00 C ATOM 679 CD2 LEU A 43 2.479 1.696 -6.831 1.00 0.00 C ATOM 0 H LEU A 43 1.420 4.292 -3.027 1.00 0.00 H new ATOM 0 HA LEU A 43 3.720 2.891 -4.232 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.894 4.825 -5.703 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.310 4.025 -6.356 1.00 0.00 H new ATOM 0 HG LEU A 43 1.076 2.305 -5.310 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.051 2.457 -7.511 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.052 4.032 -6.683 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.094 3.725 -8.010 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.857 0.873 -7.182 1.00 0.00 H new ATOM 0 HD22 LEU A 43 2.999 2.144 -7.677 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.209 1.319 -6.115 1.00 0.00 H new ATOM 691 N THR A 44 4.896 4.841 -3.165 1.00 0.00 N ATOM 692 CA THR A 44 5.680 5.993 -2.740 1.00 0.00 C ATOM 693 C THR A 44 6.213 6.741 -3.957 1.00 0.00 C ATOM 694 O THR A 44 6.182 6.231 -5.078 1.00 0.00 O ATOM 695 CB THR A 44 6.855 5.547 -1.870 1.00 0.00 C ATOM 696 OG1 THR A 44 7.713 4.715 -2.636 1.00 0.00 O ATOM 697 CG2 THR A 44 6.333 4.769 -0.662 1.00 0.00 C ATOM 0 H THR A 44 5.277 3.936 -2.890 1.00 0.00 H new ATOM 0 HA THR A 44 5.034 6.652 -2.160 1.00 0.00 H new ATOM 0 HB THR A 44 7.406 6.421 -1.523 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.231 4.385 -3.423 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.172 4.452 -0.043 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.671 5.407 -0.077 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.783 3.892 -1.004 1.00 0.00 H new ATOM 705 N LYS A 45 6.700 7.958 -3.729 1.00 0.00 N ATOM 706 CA LYS A 45 7.236 8.770 -4.820 1.00 0.00 C ATOM 707 C LYS A 45 8.396 8.050 -5.503 1.00 0.00 C ATOM 708 O LYS A 45 8.373 7.812 -6.711 1.00 0.00 O ATOM 709 CB LYS A 45 7.730 10.118 -4.290 1.00 0.00 C ATOM 710 CG LYS A 45 6.563 10.873 -3.650 1.00 0.00 C ATOM 711 CD LYS A 45 7.091 11.778 -2.534 1.00 0.00 C ATOM 712 CE LYS A 45 7.861 12.948 -3.146 1.00 0.00 C ATOM 713 NZ LYS A 45 8.657 13.629 -2.087 1.00 0.00 N ATOM 0 H LYS A 45 6.735 8.400 -2.811 1.00 0.00 H new ATOM 0 HA LYS A 45 6.435 8.934 -5.541 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.523 9.965 -3.558 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.156 10.706 -5.103 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.046 11.469 -4.402 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.837 10.167 -3.247 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.263 12.150 -1.931 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.741 11.210 -1.868 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.520 12.589 -3.937 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.168 13.653 -3.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 9.181 14.425 -2.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 8.018 13.984 -1.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.329 12.954 -1.669 1.00 0.00 H new ATOM 727 N ARG A 46 9.411 7.714 -4.716 1.00 0.00 N ATOM 728 CA ARG A 46 10.584 7.025 -5.248 1.00 0.00 C ATOM 729 C ARG A 46 10.932 5.773 -4.432 1.00 0.00 C ATOM 730 O ARG A 46 11.909 5.087 -4.729 1.00 0.00 O ATOM 731 CB ARG A 46 11.787 7.961 -5.227 1.00 0.00 C ATOM 732 CG ARG A 46 12.812 7.503 -6.264 1.00 0.00 C ATOM 733 CD ARG A 46 14.133 8.241 -6.039 1.00 0.00 C ATOM 734 NE ARG A 46 14.944 7.553 -5.031 1.00 0.00 N ATOM 735 CZ ARG A 46 16.240 7.840 -4.842 1.00 0.00 C ATOM 736 NH1 ARG A 46 16.845 8.758 -5.558 1.00 0.00 N ATOM 737 NH2 ARG A 46 16.912 7.194 -3.929 1.00 0.00 N ATOM 0 H ARG A 46 9.448 7.905 -3.715 1.00 0.00 H new ATOM 0 HA ARG A 46 10.345 6.723 -6.268 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.470 8.982 -5.441 1.00 0.00 H new ATOM 0 HB3 ARG A 46 12.237 7.968 -4.234 1.00 0.00 H new ATOM 0 HG2 ARG A 46 12.967 6.427 -6.187 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.440 7.700 -7.270 1.00 0.00 H new ATOM 0 HD2 ARG A 46 14.685 8.303 -6.977 1.00 0.00 H new ATOM 0 HD3 ARG A 46 13.934 9.263 -5.718 1.00 0.00 H new ATOM 0 HE ARG A 46 14.509 6.833 -4.455 1.00 0.00 H new ATOM 0 HH11 ARG A 46 16.329 9.269 -6.274 1.00 0.00 H new ATOM 0 HH12 ARG A 46 17.832 8.961 -5.398 1.00 0.00 H new ATOM 0 HH21 ARG A 46 16.451 6.478 -3.367 1.00 0.00 H new ATOM 0 HH22 ARG A 46 17.898 7.405 -3.777 1.00 0.00 H new ATOM 751 N GLY A 47 10.143 5.481 -3.396 1.00 0.00 N ATOM 752 CA GLY A 47 10.410 4.319 -2.561 1.00 0.00 C ATOM 753 C GLY A 47 9.984 3.030 -3.254 1.00 0.00 C ATOM 754 O GLY A 47 10.597 2.601 -4.232 1.00 0.00 O ATOM 0 H GLY A 47 9.326 6.027 -3.122 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.473 4.274 -2.326 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.878 4.419 -1.615 1.00 0.00 H new ATOM 758 N ARG A 48 8.931 2.413 -2.727 1.00 0.00 N ATOM 759 CA ARG A 48 8.432 1.161 -3.293 1.00 0.00 C ATOM 760 C ARG A 48 6.939 0.999 -3.013 1.00 0.00 C ATOM 761 O ARG A 48 6.288 1.905 -2.491 1.00 0.00 O ATOM 762 CB ARG A 48 9.193 -0.029 -2.692 1.00 0.00 C ATOM 763 CG ARG A 48 10.309 -0.463 -3.646 1.00 0.00 C ATOM 764 CD ARG A 48 10.655 -1.930 -3.393 1.00 0.00 C ATOM 765 NE ARG A 48 11.536 -2.061 -2.231 1.00 0.00 N ATOM 766 CZ ARG A 48 12.845 -1.772 -2.292 1.00 0.00 C ATOM 767 NH1 ARG A 48 13.398 -1.356 -3.406 1.00 0.00 N ATOM 768 NH2 ARG A 48 13.580 -1.908 -1.222 1.00 0.00 N ATOM 0 H ARG A 48 8.411 2.753 -1.918 1.00 0.00 H new ATOM 0 HA ARG A 48 8.589 1.189 -4.371 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.615 0.247 -1.726 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.509 -0.859 -2.516 1.00 0.00 H new ATOM 0 HG2 ARG A 48 9.992 -0.326 -4.680 1.00 0.00 H new ATOM 0 HG3 ARG A 48 11.191 0.160 -3.498 1.00 0.00 H new ATOM 0 HD2 ARG A 48 9.741 -2.501 -3.229 1.00 0.00 H new ATOM 0 HD3 ARG A 48 11.141 -2.351 -4.273 1.00 0.00 H new ATOM 0 HE ARG A 48 11.142 -2.382 -1.347 1.00 0.00 H new ATOM 0 HH11 ARG A 48 12.831 -1.247 -4.247 1.00 0.00 H new ATOM 0 HH12 ARG A 48 14.395 -1.142 -3.431 1.00 0.00 H new ATOM 0 HH21 ARG A 48 13.158 -2.231 -0.351 1.00 0.00 H new ATOM 0 HH22 ARG A 48 14.576 -1.691 -1.257 1.00 0.00 H new ATOM 782 N GLN A 49 6.409 -0.173 -3.358 1.00 0.00 N ATOM 783 CA GLN A 49 4.996 -0.458 -3.129 1.00 0.00 C ATOM 784 C GLN A 49 4.812 -1.123 -1.767 1.00 0.00 C ATOM 785 O GLN A 49 5.753 -1.686 -1.208 1.00 0.00 O ATOM 786 CB GLN A 49 4.449 -1.384 -4.218 1.00 0.00 C ATOM 787 CG GLN A 49 3.868 -0.545 -5.357 1.00 0.00 C ATOM 788 CD GLN A 49 4.955 -0.266 -6.390 1.00 0.00 C ATOM 789 OE1 GLN A 49 5.873 0.624 -6.128 1.00 0.00 O flip ATOM 790 NE2 GLN A 49 4.972 -0.872 -7.462 1.00 0.00 N flip ATOM 0 H GLN A 49 6.932 -0.933 -3.793 1.00 0.00 H new ATOM 0 HA GLN A 49 4.449 0.485 -3.155 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.243 -2.028 -4.595 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.680 -2.036 -3.803 1.00 0.00 H new ATOM 0 HG2 GLN A 49 3.036 -1.072 -5.823 1.00 0.00 H new ATOM 0 HG3 GLN A 49 3.473 0.393 -4.967 1.00 0.00 H new ATOM 0 HE21 GLN A 49 4.254 -1.567 -7.666 1.00 0.00 H new ATOM 0 HE22 GLN A 49 5.704 -0.678 -8.146 1.00 0.00 H new ATOM 799 N VAL A 50 3.594 -1.048 -1.234 1.00 0.00 N ATOM 800 CA VAL A 50 3.313 -1.644 0.072 1.00 0.00 C ATOM 801 C VAL A 50 1.839 -2.021 0.199 1.00 0.00 C ATOM 802 O VAL A 50 0.952 -1.213 -0.073 1.00 0.00 O ATOM 803 CB VAL A 50 3.665 -0.657 1.193 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.440 -1.303 2.563 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.133 -0.252 1.079 1.00 0.00 C ATOM 0 H VAL A 50 2.798 -0.589 -1.676 1.00 0.00 H new ATOM 0 HA VAL A 50 3.922 -2.544 0.161 1.00 0.00 H new ATOM 0 HB VAL A 50 3.024 0.219 1.095 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.694 -0.590 3.348 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.394 -1.593 2.661 1.00 0.00 H new ATOM 0 HG13 VAL A 50 4.072 -2.186 2.657 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.380 0.449 1.876 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.763 -1.138 1.166 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.306 0.222 0.113 1.00 0.00 H new ATOM 815 N CYS A 51 1.594 -3.249 0.650 1.00 0.00 N ATOM 816 CA CYS A 51 0.227 -3.721 0.850 1.00 0.00 C ATOM 817 C CYS A 51 -0.316 -3.148 2.155 1.00 0.00 C ATOM 818 O CYS A 51 0.212 -3.425 3.232 1.00 0.00 O ATOM 819 CB CYS A 51 0.189 -5.249 0.926 1.00 0.00 C ATOM 820 SG CYS A 51 0.054 -5.942 -0.740 1.00 0.00 S ATOM 0 H CYS A 51 2.317 -3.930 0.882 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.382 -3.393 0.008 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.091 -5.621 1.412 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.657 -5.571 1.534 1.00 0.00 H new ATOM 825 N ALA A 52 -1.364 -2.336 2.054 1.00 0.00 N ATOM 826 CA ALA A 52 -1.947 -1.723 3.246 1.00 0.00 C ATOM 827 C ALA A 52 -3.401 -2.146 3.418 1.00 0.00 C ATOM 828 O ALA A 52 -4.138 -2.305 2.444 1.00 0.00 O ATOM 829 CB ALA A 52 -1.883 -0.200 3.143 1.00 0.00 C ATOM 0 H ALA A 52 -1.821 -2.089 1.176 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.372 -2.059 4.109 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.321 0.244 4.037 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.843 0.115 3.053 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.439 0.129 2.265 1.00 0.00 H new ATOM 835 N ASP A 53 -3.806 -2.319 4.673 1.00 0.00 N ATOM 836 CA ASP A 53 -5.177 -2.717 4.976 1.00 0.00 C ATOM 837 C ASP A 53 -5.983 -1.508 5.441 1.00 0.00 C ATOM 838 O ASP A 53 -5.573 -0.784 6.348 1.00 0.00 O ATOM 839 CB ASP A 53 -5.197 -3.786 6.072 1.00 0.00 C ATOM 840 CG ASP A 53 -5.204 -5.171 5.435 1.00 0.00 C ATOM 841 OD1 ASP A 53 -5.928 -5.354 4.470 1.00 0.00 O ATOM 842 OD2 ASP A 53 -4.486 -6.028 5.922 1.00 0.00 O ATOM 0 H ASP A 53 -3.210 -2.191 5.491 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.621 -3.127 4.069 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.326 -3.676 6.717 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.078 -3.660 6.701 1.00 0.00 H new ATOM 847 N LYS A 54 -7.135 -1.300 4.810 1.00 0.00 N ATOM 848 CA LYS A 54 -7.995 -0.173 5.165 1.00 0.00 C ATOM 849 C LYS A 54 -8.430 -0.264 6.628 1.00 0.00 C ATOM 850 O LYS A 54 -8.693 0.750 7.274 1.00 0.00 O ATOM 851 CB LYS A 54 -9.240 -0.148 4.276 1.00 0.00 C ATOM 852 CG LYS A 54 -9.950 -1.501 4.354 1.00 0.00 C ATOM 853 CD LYS A 54 -11.333 -1.390 3.711 1.00 0.00 C ATOM 854 CE LYS A 54 -12.285 -2.393 4.367 1.00 0.00 C ATOM 855 NZ LYS A 54 -13.676 -2.140 3.894 1.00 0.00 N ATOM 0 H LYS A 54 -7.493 -1.889 4.058 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.422 0.742 5.016 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -9.913 0.647 4.597 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -8.960 0.069 3.245 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -9.360 -2.263 3.844 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.045 -1.814 5.394 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.719 -0.377 3.827 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -11.264 -1.584 2.641 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -11.985 -3.411 4.119 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -12.236 -2.301 5.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -14.323 -2.821 4.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -13.960 -1.173 4.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -13.716 -2.249 2.861 1.00 0.00 H new ATOM 869 N SER A 55 -8.504 -1.491 7.143 1.00 0.00 N ATOM 870 CA SER A 55 -8.909 -1.704 8.532 1.00 0.00 C ATOM 871 C SER A 55 -7.970 -0.969 9.489 1.00 0.00 C ATOM 872 O SER A 55 -8.373 -0.552 10.575 1.00 0.00 O ATOM 873 CB SER A 55 -8.899 -3.194 8.872 1.00 0.00 C ATOM 874 OG SER A 55 -9.080 -3.952 7.683 1.00 0.00 O ATOM 0 H SER A 55 -8.291 -2.344 6.626 1.00 0.00 H new ATOM 0 HA SER A 55 -9.919 -1.312 8.646 1.00 0.00 H new ATOM 0 HB2 SER A 55 -7.956 -3.463 9.348 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.692 -3.421 9.585 1.00 0.00 H new ATOM 0 HG SER A 55 -9.072 -4.908 7.900 1.00 0.00 H new ATOM 880 N LYS A 56 -6.714 -0.815 9.073 1.00 0.00 N ATOM 881 CA LYS A 56 -5.727 -0.127 9.902 1.00 0.00 C ATOM 882 C LYS A 56 -6.159 1.312 10.165 1.00 0.00 C ATOM 883 O LYS A 56 -7.229 1.743 9.734 1.00 0.00 O ATOM 884 CB LYS A 56 -4.361 -0.120 9.212 1.00 0.00 C ATOM 885 CG LYS A 56 -3.650 -1.449 9.473 1.00 0.00 C ATOM 886 CD LYS A 56 -3.277 -1.546 10.953 1.00 0.00 C ATOM 887 CE LYS A 56 -2.186 -2.603 11.137 1.00 0.00 C ATOM 888 NZ LYS A 56 -1.828 -2.702 12.581 1.00 0.00 N ATOM 0 H LYS A 56 -6.359 -1.153 8.178 1.00 0.00 H new ATOM 0 HA LYS A 56 -5.653 -0.661 10.849 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.484 0.034 8.140 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.757 0.707 9.586 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -4.297 -2.281 9.195 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -2.755 -1.522 8.856 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.926 -0.579 11.314 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -4.155 -1.808 11.544 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -2.535 -3.569 10.771 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -1.306 -2.339 10.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.086 -3.420 12.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.479 -1.782 12.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -2.669 -2.973 13.129 1.00 0.00 H new ATOM 902 N ASP A 57 -5.315 2.052 10.880 1.00 0.00 N ATOM 903 CA ASP A 57 -5.622 3.444 11.198 1.00 0.00 C ATOM 904 C ASP A 57 -4.799 4.387 10.326 1.00 0.00 C ATOM 905 O ASP A 57 -5.311 5.379 9.809 1.00 0.00 O ATOM 906 CB ASP A 57 -5.324 3.737 12.670 1.00 0.00 C ATOM 907 CG ASP A 57 -3.890 3.326 12.992 1.00 0.00 C ATOM 908 OD1 ASP A 57 -3.003 4.139 12.794 1.00 0.00 O ATOM 909 OD2 ASP A 57 -3.702 2.204 13.432 1.00 0.00 O ATOM 0 H ASP A 57 -4.424 1.717 11.246 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.682 3.605 11.004 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.464 4.798 12.876 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -6.021 3.194 13.308 1.00 0.00 H new ATOM 914 N TRP A 58 -3.516 4.069 10.170 1.00 0.00 N ATOM 915 CA TRP A 58 -2.637 4.903 9.355 1.00 0.00 C ATOM 916 C TRP A 58 -2.983 4.769 7.874 1.00 0.00 C ATOM 917 O TRP A 58 -2.771 5.693 7.089 1.00 0.00 O ATOM 918 CB TRP A 58 -1.164 4.537 9.578 1.00 0.00 C ATOM 919 CG TRP A 58 -0.912 3.099 9.237 1.00 0.00 C ATOM 920 CD1 TRP A 58 -1.050 2.059 10.092 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.457 2.531 7.974 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.709 0.891 9.434 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.338 1.129 8.124 1.00 0.00 C ATOM 924 CE3 TRP A 58 -0.141 3.091 6.727 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.083 0.313 7.070 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.282 2.276 5.665 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.394 0.891 5.836 1.00 0.00 C ATOM 0 H TRP A 58 -3.068 3.254 10.589 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.789 5.938 9.662 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.529 5.177 8.965 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -0.893 4.721 10.618 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.373 2.129 11.120 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.729 -0.034 9.864 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.224 4.158 6.583 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.167 -0.755 7.208 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.522 2.720 4.710 1.00 0.00 H new ATOM 0 HH2 TRP A 58 0.720 0.270 5.015 1.00 0.00 H new ATOM 938 N VAL A 59 -3.528 3.614 7.501 1.00 0.00 N ATOM 939 CA VAL A 59 -3.910 3.380 6.112 1.00 0.00 C ATOM 940 C VAL A 59 -5.178 4.162 5.779 1.00 0.00 C ATOM 941 O VAL A 59 -5.364 4.623 4.653 1.00 0.00 O ATOM 942 CB VAL A 59 -4.157 1.888 5.873 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.434 1.639 4.388 1.00 0.00 C ATOM 944 CG2 VAL A 59 -2.916 1.102 6.299 1.00 0.00 C ATOM 0 H VAL A 59 -3.713 2.835 8.132 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.097 3.716 5.469 1.00 0.00 H new ATOM 0 HB VAL A 59 -5.019 1.564 6.456 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.609 0.576 4.224 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.315 2.203 4.083 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.575 1.961 3.799 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.084 0.038 6.132 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -2.058 1.430 5.712 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.720 1.277 7.357 1.00 0.00 H new ATOM 954 N LYS A 60 -6.047 4.306 6.775 1.00 0.00 N ATOM 955 CA LYS A 60 -7.298 5.032 6.587 1.00 0.00 C ATOM 956 C LYS A 60 -7.022 6.502 6.284 1.00 0.00 C ATOM 957 O LYS A 60 -7.626 7.090 5.387 1.00 0.00 O ATOM 958 CB LYS A 60 -8.164 4.936 7.845 1.00 0.00 C ATOM 959 CG LYS A 60 -9.643 4.912 7.450 1.00 0.00 C ATOM 960 CD LYS A 60 -10.496 4.616 8.686 1.00 0.00 C ATOM 961 CE LYS A 60 -10.973 5.931 9.305 1.00 0.00 C ATOM 962 NZ LYS A 60 -12.111 6.471 8.509 1.00 0.00 N ATOM 0 H LYS A 60 -5.909 3.932 7.714 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.826 4.582 5.746 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -7.912 4.035 8.404 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.966 5.784 8.501 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.931 5.870 7.017 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.814 4.153 6.686 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -11.352 4.000 8.411 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -9.916 4.049 9.414 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -11.282 5.768 10.337 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -10.156 6.652 9.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -12.063 7.510 8.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.056 6.109 7.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -13.009 6.171 8.940 1.00 0.00 H new ATOM 976 N LYS A 61 -6.101 7.088 7.044 1.00 0.00 N ATOM 977 CA LYS A 61 -5.750 8.495 6.852 1.00 0.00 C ATOM 978 C LYS A 61 -5.192 8.720 5.450 1.00 0.00 C ATOM 979 O LYS A 61 -5.558 9.677 4.768 1.00 0.00 O ATOM 980 CB LYS A 61 -4.708 8.934 7.881 1.00 0.00 C ATOM 981 CG LYS A 61 -4.831 10.440 8.121 1.00 0.00 C ATOM 982 CD LYS A 61 -5.968 10.709 9.108 1.00 0.00 C ATOM 983 CE LYS A 61 -6.473 12.142 8.927 1.00 0.00 C ATOM 984 NZ LYS A 61 -7.609 12.151 7.963 1.00 0.00 N ATOM 0 H LYS A 61 -5.589 6.619 7.791 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.656 9.087 6.981 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -4.854 8.393 8.816 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -3.706 8.692 7.526 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -3.894 10.834 8.514 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.023 10.954 7.179 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -6.781 10.002 8.944 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -5.619 10.561 10.130 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -6.793 12.550 9.886 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -5.668 12.779 8.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -7.952 13.125 7.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -7.289 11.778 7.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -8.380 11.556 8.329 1.00 0.00 H new ATOM 998 N LEU A 62 -4.304 7.825 5.026 1.00 0.00 N ATOM 999 CA LEU A 62 -3.703 7.933 3.698 1.00 0.00 C ATOM 1000 C LEU A 62 -4.778 7.839 2.626 1.00 0.00 C ATOM 1001 O LEU A 62 -4.767 8.577 1.646 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.698 6.811 3.469 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.460 6.854 4.364 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.958 5.430 4.590 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.366 7.679 3.682 1.00 0.00 C ATOM 0 H LEU A 62 -3.987 7.026 5.574 1.00 0.00 H new ATOM 0 HA LEU A 62 -3.197 8.896 3.639 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.203 5.857 3.619 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.376 6.840 2.428 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.713 7.311 5.321 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.074 5.453 5.228 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.739 4.841 5.072 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.702 4.978 3.632 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.517 7.710 4.320 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -0.108 7.222 2.727 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.727 8.693 3.513 1.00 0.00 H new ATOM 1017 N MET A 63 -5.707 6.913 2.828 1.00 0.00 N ATOM 1018 CA MET A 63 -6.799 6.714 1.872 1.00 0.00 C ATOM 1019 C MET A 63 -7.555 8.021 1.631 1.00 0.00 C ATOM 1020 O MET A 63 -8.013 8.296 0.522 1.00 0.00 O ATOM 1021 CB MET A 63 -7.782 5.666 2.393 1.00 0.00 C ATOM 1022 CG MET A 63 -7.217 4.262 2.146 1.00 0.00 C ATOM 1023 SD MET A 63 -8.546 3.139 1.646 1.00 0.00 S ATOM 1024 CE MET A 63 -7.899 2.749 0.003 1.00 0.00 C ATOM 0 H MET A 63 -5.731 6.291 3.636 1.00 0.00 H new ATOM 0 HA MET A 63 -6.359 6.372 0.935 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.958 5.816 3.458 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.744 5.775 1.893 1.00 0.00 H new ATOM 0 HG2 MET A 63 -6.451 4.300 1.371 1.00 0.00 H new ATOM 0 HG3 MET A 63 -6.737 3.890 3.051 1.00 0.00 H new ATOM 0 HE1 MET A 63 -8.646 2.187 -0.558 1.00 0.00 H new ATOM 0 HE2 MET A 63 -7.667 3.674 -0.526 1.00 0.00 H new ATOM 0 HE3 MET A 63 -6.993 2.151 0.101 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.674 8.822 2.686 1.00 0.00 N ATOM 1035 CA GLN A 64 -8.372 10.102 2.585 1.00 0.00 C ATOM 1036 C GLN A 64 -7.406 11.207 2.171 1.00 0.00 C ATOM 1037 O GLN A 64 -7.761 12.110 1.412 1.00 0.00 O ATOM 1038 CB GLN A 64 -9.007 10.472 3.927 1.00 0.00 C ATOM 1039 CG GLN A 64 -10.079 11.541 3.707 1.00 0.00 C ATOM 1040 CD GLN A 64 -9.421 12.916 3.645 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -8.510 13.211 4.418 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -9.834 13.784 2.762 1.00 0.00 N ATOM 0 H GLN A 64 -7.301 8.612 3.612 1.00 0.00 H new ATOM 0 HA GLN A 64 -9.151 10.001 1.830 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -9.449 9.589 4.388 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -8.245 10.842 4.612 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -10.621 11.343 2.782 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -10.809 11.511 4.516 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -10.589 13.540 2.121 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -9.402 14.707 2.713 1.00 0.00 H new ATOM 1051 N GLN A 65 -6.181 11.128 2.679 1.00 0.00 N ATOM 1052 CA GLN A 65 -5.162 12.126 2.361 1.00 0.00 C ATOM 1053 C GLN A 65 -4.767 12.038 0.891 1.00 0.00 C ATOM 1054 O GLN A 65 -4.649 13.051 0.200 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.918 11.909 3.226 1.00 0.00 C ATOM 1056 CG GLN A 65 -4.072 12.670 4.545 1.00 0.00 C ATOM 1057 CD GLN A 65 -2.717 13.216 4.983 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -1.732 12.481 5.032 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -2.608 14.475 5.306 1.00 0.00 N ATOM 0 H GLN A 65 -5.869 10.389 3.309 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.580 13.112 2.564 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.780 10.846 3.422 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -3.030 12.254 2.697 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -4.783 13.488 4.424 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -4.474 12.009 5.313 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -3.425 15.085 5.265 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -1.706 14.850 5.599 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.568 10.812 0.423 1.00 0.00 N ATOM 1069 CA LEU A 66 -4.190 10.579 -0.965 1.00 0.00 C ATOM 1070 C LEU A 66 -5.436 10.244 -1.787 1.00 0.00 C ATOM 1071 O LEU A 66 -6.364 9.618 -1.276 1.00 0.00 O ATOM 1072 CB LEU A 66 -3.205 9.410 -1.065 1.00 0.00 C ATOM 1073 CG LEU A 66 -1.795 9.685 -0.528 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -1.874 10.109 0.940 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -0.955 8.411 -0.637 1.00 0.00 C ATOM 0 H LEU A 66 -4.662 9.965 0.983 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.717 11.482 -1.349 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.621 8.560 -0.524 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -3.125 9.114 -2.111 1.00 0.00 H new ATOM 0 HG LEU A 66 -1.337 10.483 -1.112 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.870 10.303 1.317 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -2.475 11.014 1.025 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -2.333 9.312 1.525 1.00 0.00 H new ATOM 0 HD21 LEU A 66 0.048 8.603 -0.256 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -1.420 7.618 -0.052 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -0.894 8.104 -1.681 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.485 10.643 -3.068 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.650 10.348 -3.914 1.00 0.00 C ATOM 1089 C PRO A 67 -6.634 8.902 -4.427 1.00 0.00 C ATOM 1090 O PRO A 67 -7.220 8.016 -3.804 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.504 11.371 -5.039 1.00 0.00 C ATOM 1092 CG PRO A 67 -5.031 11.756 -5.103 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.405 11.396 -3.750 1.00 0.00 C ATOM 0 HA PRO A 67 -7.602 10.424 -3.389 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -6.834 10.950 -5.989 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -7.123 12.247 -4.846 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.530 11.224 -5.912 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -4.921 12.821 -5.306 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.506 10.791 -3.870 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -4.118 12.286 -3.189 1.00 0.00 H new ATOM 1101 N VAL A 68 -5.950 8.658 -5.554 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.860 7.308 -6.120 1.00 0.00 C ATOM 1103 C VAL A 68 -5.185 7.381 -7.498 1.00 0.00 C ATOM 1104 O VAL A 68 -5.549 8.205 -8.338 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.279 6.636 -6.184 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.727 6.292 -7.616 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.264 5.347 -5.357 1.00 0.00 C ATOM 0 H VAL A 68 -5.455 9.373 -6.087 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.247 6.677 -5.476 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.987 7.362 -5.786 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.714 5.831 -7.588 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.769 7.203 -8.213 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -7.015 5.598 -8.063 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.247 4.877 -5.398 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.517 4.664 -5.762 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.017 5.582 -4.322 1.00 0.00 H new ATOM 1117 N THR A 69 -4.204 6.512 -7.714 1.00 0.00 N ATOM 1118 CA THR A 69 -3.489 6.489 -8.987 1.00 0.00 C ATOM 1119 C THR A 69 -4.222 5.607 -9.993 1.00 0.00 C ATOM 1120 O THR A 69 -5.160 4.891 -9.645 1.00 0.00 O ATOM 1121 CB THR A 69 -2.068 5.953 -8.796 1.00 0.00 C ATOM 1122 OG1 THR A 69 -1.436 5.833 -10.063 1.00 0.00 O ATOM 1123 CG2 THR A 69 -2.119 4.582 -8.118 1.00 0.00 C ATOM 0 H THR A 69 -3.887 5.821 -7.034 1.00 0.00 H new ATOM 0 HA THR A 69 -3.442 7.511 -9.364 1.00 0.00 H new ATOM 0 HB THR A 69 -1.503 6.642 -8.169 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.525 5.492 -9.943 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.105 4.204 -7.984 1.00 0.00 H new ATOM 0 HG22 THR A 69 -2.603 4.675 -7.146 1.00 0.00 H new ATOM 0 HG23 THR A 69 -2.685 3.889 -8.741 1.00 0.00 H new