USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 368 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 Set 1.1: A 22 LYS NZ :NH3+ -178:sc= 0.364 (180deg=0) USER MOD Set 1.2: A 48 TYR OH : rot 30:sc= -0.339 USER MOD Single : A 11 GLN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -133:sc= 1.25 (180deg=1.08) USER MOD Single : A 21 HIS : no HE2:sc= -0.498 K(o=-0.5,f=-3.1!) USER MOD Single : A 23 SER OG : rot 69:sc= 0.0384 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 70:sc= 1.17 USER MOD Single : A 32 LYS NZ :NH3+ -151:sc= -2.24! (180deg=-3.67!) USER MOD Single : A 35 LYS NZ :NH3+ -169:sc= 0.869 (180deg=0.77) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot -178:sc= -1.44! USER MOD Single : A 42 GLN : amide:sc= -0.499! C(o=-0.5!,f=-8.5!) USER MOD Single : A 43 THR OG1 : rot -95:sc= 1.32 USER MOD Single : A 47 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0376) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 HIS : no HD1:sc= -0.273 X(o=-0.27,f=0.042) USER MOD ----------------------------------------------------------------- ATOM 148 N GLN A 11 54.869 1.193 -4.216 1.00 0.00 N ATOM 149 CA GLN A 11 55.127 0.632 -2.902 1.00 0.00 C ATOM 150 C GLN A 11 54.652 1.596 -1.824 1.00 0.00 C ATOM 151 O GLN A 11 54.170 1.177 -0.770 1.00 0.00 O ATOM 152 CB GLN A 11 56.617 0.322 -2.731 1.00 0.00 C ATOM 153 CG GLN A 11 56.937 -0.501 -1.487 1.00 0.00 C ATOM 154 CD GLN A 11 58.417 -0.819 -1.347 1.00 0.00 C ATOM 155 OE1 GLN A 11 59.112 -0.934 -2.465 1.00 0.00 O flip ATOM 156 NE2 GLN A 11 58.930 -0.971 -0.236 1.00 0.00 N flip ATOM 0 HA GLN A 11 54.575 -0.303 -2.805 1.00 0.00 H new ATOM 0 HB2 GLN A 11 56.970 -0.215 -3.611 1.00 0.00 H new ATOM 0 HB3 GLN A 11 57.171 1.260 -2.687 1.00 0.00 H new ATOM 0 HG2 GLN A 11 56.603 0.043 -0.603 1.00 0.00 H new ATOM 0 HG3 GLN A 11 56.373 -1.433 -1.520 1.00 0.00 H new ATOM 0 HE21 GLN A 11 58.362 -0.874 0.606 1.00 0.00 H new ATOM 0 HE22 GLN A 11 59.922 -1.193 -0.159 1.00 0.00 H new ATOM 165 N ASP A 12 54.768 2.890 -2.113 1.00 0.00 N ATOM 166 CA ASP A 12 54.327 3.930 -1.194 1.00 0.00 C ATOM 167 C ASP A 12 52.843 3.812 -0.940 1.00 0.00 C ATOM 168 O ASP A 12 52.408 3.759 0.202 1.00 0.00 O ATOM 169 CB ASP A 12 54.636 5.320 -1.754 1.00 0.00 C ATOM 170 CG ASP A 12 54.121 6.436 -0.859 1.00 0.00 C ATOM 171 OD1 ASP A 12 54.712 6.659 0.215 1.00 0.00 O ATOM 172 OD2 ASP A 12 53.128 7.106 -1.234 1.00 0.00 O ATOM 0 H ASP A 12 55.167 3.242 -2.983 1.00 0.00 H new ATOM 0 HA ASP A 12 54.867 3.799 -0.257 1.00 0.00 H new ATOM 0 HB2 ASP A 12 55.714 5.427 -1.879 1.00 0.00 H new ATOM 0 HB3 ASP A 12 54.190 5.417 -2.744 1.00 0.00 H new ATOM 177 N LEU A 13 52.073 3.748 -2.020 1.00 0.00 N ATOM 178 CA LEU A 13 50.626 3.644 -1.931 1.00 0.00 C ATOM 179 C LEU A 13 50.213 2.414 -1.131 1.00 0.00 C ATOM 180 O LEU A 13 49.309 2.484 -0.303 1.00 0.00 O ATOM 181 CB LEU A 13 50.007 3.594 -3.331 1.00 0.00 C ATOM 182 CG LEU A 13 48.476 3.508 -3.387 1.00 0.00 C ATOM 183 CD1 LEU A 13 47.841 4.735 -2.750 1.00 0.00 C ATOM 184 CD2 LEU A 13 48.006 3.347 -4.824 1.00 0.00 C ATOM 0 H LEU A 13 52.433 3.767 -2.974 1.00 0.00 H new ATOM 0 HA LEU A 13 50.257 4.529 -1.412 1.00 0.00 H new ATOM 0 HB2 LEU A 13 50.321 4.483 -3.878 1.00 0.00 H new ATOM 0 HB3 LEU A 13 50.419 2.734 -3.858 1.00 0.00 H new ATOM 0 HG LEU A 13 48.162 2.632 -2.820 1.00 0.00 H new ATOM 0 HD11 LEU A 13 46.755 4.651 -2.802 1.00 0.00 H new ATOM 0 HD12 LEU A 13 48.150 4.805 -1.707 1.00 0.00 H new ATOM 0 HD13 LEU A 13 48.162 5.629 -3.284 1.00 0.00 H new ATOM 0 HD21 LEU A 13 46.918 3.287 -4.846 1.00 0.00 H new ATOM 0 HD22 LEU A 13 48.335 4.204 -5.412 1.00 0.00 H new ATOM 0 HD23 LEU A 13 48.428 2.434 -5.245 1.00 0.00 H new ATOM 196 N ARG A 14 50.899 1.300 -1.370 1.00 0.00 N ATOM 197 CA ARG A 14 50.587 0.041 -0.691 1.00 0.00 C ATOM 198 C ARG A 14 50.800 0.149 0.818 1.00 0.00 C ATOM 199 O ARG A 14 49.970 -0.301 1.600 1.00 0.00 O ATOM 200 CB ARG A 14 51.429 -1.106 -1.263 1.00 0.00 C ATOM 201 CG ARG A 14 51.238 -1.315 -2.756 1.00 0.00 C ATOM 202 CD ARG A 14 52.104 -2.447 -3.284 1.00 0.00 C ATOM 203 NE ARG A 14 51.624 -3.764 -2.857 1.00 0.00 N ATOM 204 CZ ARG A 14 52.200 -4.919 -3.201 1.00 0.00 C ATOM 205 NH1 ARG A 14 53.299 -4.921 -3.951 1.00 0.00 N ATOM 206 NH2 ARG A 14 51.678 -6.070 -2.794 1.00 0.00 N ATOM 0 H ARG A 14 51.676 1.241 -2.029 1.00 0.00 H new ATOM 0 HA ARG A 14 49.533 -0.173 -0.867 1.00 0.00 H new ATOM 0 HB2 ARG A 14 52.482 -0.907 -1.064 1.00 0.00 H new ATOM 0 HB3 ARG A 14 51.175 -2.028 -0.740 1.00 0.00 H new ATOM 0 HG2 ARG A 14 50.190 -1.533 -2.961 1.00 0.00 H new ATOM 0 HG3 ARG A 14 51.481 -0.394 -3.286 1.00 0.00 H new ATOM 0 HD2 ARG A 14 52.125 -2.407 -4.373 1.00 0.00 H new ATOM 0 HD3 ARG A 14 53.129 -2.308 -2.940 1.00 0.00 H new ATOM 0 HE ARG A 14 50.798 -3.801 -2.260 1.00 0.00 H new ATOM 0 HH11 ARG A 14 53.704 -4.039 -4.265 1.00 0.00 H new ATOM 0 HH12 ARG A 14 53.737 -5.805 -4.212 1.00 0.00 H new ATOM 0 HH21 ARG A 14 50.836 -6.073 -2.218 1.00 0.00 H new ATOM 0 HH22 ARG A 14 52.119 -6.951 -3.057 1.00 0.00 H new ATOM 220 N LYS A 15 51.905 0.753 1.221 1.00 0.00 N ATOM 221 CA LYS A 15 52.205 0.915 2.639 1.00 0.00 C ATOM 222 C LYS A 15 51.299 1.974 3.253 1.00 0.00 C ATOM 223 O LYS A 15 50.781 1.807 4.357 1.00 0.00 O ATOM 224 CB LYS A 15 53.675 1.309 2.842 1.00 0.00 C ATOM 225 CG LYS A 15 54.680 0.344 2.219 1.00 0.00 C ATOM 226 CD LYS A 15 54.548 -1.066 2.783 1.00 0.00 C ATOM 227 CE LYS A 15 54.878 -1.115 4.266 1.00 0.00 C ATOM 228 NZ LYS A 15 54.772 -2.489 4.806 1.00 0.00 N ATOM 0 H LYS A 15 52.609 1.139 0.591 1.00 0.00 H new ATOM 0 HA LYS A 15 52.027 -0.039 3.135 1.00 0.00 H new ATOM 0 HB2 LYS A 15 53.834 2.301 2.420 1.00 0.00 H new ATOM 0 HB3 LYS A 15 53.874 1.381 3.911 1.00 0.00 H new ATOM 0 HG2 LYS A 15 54.534 0.317 1.139 1.00 0.00 H new ATOM 0 HG3 LYS A 15 55.691 0.711 2.395 1.00 0.00 H new ATOM 0 HD2 LYS A 15 53.532 -1.427 2.625 1.00 0.00 H new ATOM 0 HD3 LYS A 15 55.213 -1.738 2.240 1.00 0.00 H new ATOM 0 HE2 LYS A 15 55.888 -0.738 4.427 1.00 0.00 H new ATOM 0 HE3 LYS A 15 54.202 -0.457 4.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 55.004 -2.482 5.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 53.802 -2.839 4.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 55.436 -3.112 4.303 1.00 0.00 H new ATOM 242 N LYS A 16 51.102 3.047 2.510 1.00 0.00 N ATOM 243 CA LYS A 16 50.307 4.180 2.948 1.00 0.00 C ATOM 244 C LYS A 16 48.850 3.794 3.196 1.00 0.00 C ATOM 245 O LYS A 16 48.302 4.092 4.254 1.00 0.00 O ATOM 246 CB LYS A 16 50.403 5.292 1.905 1.00 0.00 C ATOM 247 CG LYS A 16 49.695 6.585 2.267 1.00 0.00 C ATOM 248 CD LYS A 16 50.168 7.720 1.371 1.00 0.00 C ATOM 249 CE LYS A 16 49.919 7.423 -0.103 1.00 0.00 C ATOM 250 NZ LYS A 16 50.716 8.306 -0.988 1.00 0.00 N ATOM 0 H LYS A 16 51.494 3.158 1.575 1.00 0.00 H new ATOM 0 HA LYS A 16 50.704 4.533 3.900 1.00 0.00 H new ATOM 0 HB2 LYS A 16 51.456 5.511 1.728 1.00 0.00 H new ATOM 0 HB3 LYS A 16 49.992 4.923 0.966 1.00 0.00 H new ATOM 0 HG2 LYS A 16 48.617 6.458 2.164 1.00 0.00 H new ATOM 0 HG3 LYS A 16 49.889 6.833 3.311 1.00 0.00 H new ATOM 0 HD2 LYS A 16 49.653 8.640 1.648 1.00 0.00 H new ATOM 0 HD3 LYS A 16 51.233 7.890 1.532 1.00 0.00 H new ATOM 0 HE2 LYS A 16 50.167 6.382 -0.310 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.859 7.548 -0.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.105 8.689 -1.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 51.113 9.089 -0.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 51.490 7.760 -1.418 1.00 0.00 H new ATOM 264 N ILE A 17 48.229 3.118 2.234 1.00 0.00 N ATOM 265 CA ILE A 17 46.827 2.729 2.371 1.00 0.00 C ATOM 266 C ILE A 17 46.623 1.837 3.604 1.00 0.00 C ATOM 267 O ILE A 17 45.645 1.987 4.335 1.00 0.00 O ATOM 268 CB ILE A 17 46.278 2.023 1.085 1.00 0.00 C ATOM 269 CG1 ILE A 17 44.770 1.771 1.199 1.00 0.00 C ATOM 270 CG2 ILE A 17 47.011 0.719 0.807 1.00 0.00 C ATOM 271 CD1 ILE A 17 43.940 3.034 1.277 1.00 0.00 C ATOM 0 H ILE A 17 48.668 2.830 1.359 1.00 0.00 H new ATOM 0 HA ILE A 17 46.256 3.648 2.505 1.00 0.00 H new ATOM 0 HB ILE A 17 46.456 2.695 0.246 1.00 0.00 H new ATOM 0 HG12 ILE A 17 44.444 1.186 0.339 1.00 0.00 H new ATOM 0 HG13 ILE A 17 44.579 1.167 2.086 1.00 0.00 H new ATOM 0 HG21 ILE A 17 46.604 0.257 -0.092 1.00 0.00 H new ATOM 0 HG22 ILE A 17 48.072 0.922 0.662 1.00 0.00 H new ATOM 0 HG23 ILE A 17 46.883 0.043 1.652 1.00 0.00 H new ATOM 0 HD11 ILE A 17 42.885 2.772 1.356 1.00 0.00 H new ATOM 0 HD12 ILE A 17 44.237 3.611 2.153 1.00 0.00 H new ATOM 0 HD13 ILE A 17 44.100 3.630 0.379 1.00 0.00 H new ATOM 283 N VAL A 18 47.571 0.945 3.848 1.00 0.00 N ATOM 284 CA VAL A 18 47.505 0.045 4.987 1.00 0.00 C ATOM 285 C VAL A 18 47.691 0.809 6.295 1.00 0.00 C ATOM 286 O VAL A 18 46.897 0.663 7.231 1.00 0.00 O ATOM 287 CB VAL A 18 48.574 -1.072 4.884 1.00 0.00 C ATOM 288 CG1 VAL A 18 48.653 -1.870 6.175 1.00 0.00 C ATOM 289 CG2 VAL A 18 48.267 -1.992 3.712 1.00 0.00 C ATOM 0 H VAL A 18 48.401 0.826 3.267 1.00 0.00 H new ATOM 0 HA VAL A 18 46.517 -0.415 4.979 1.00 0.00 H new ATOM 0 HB VAL A 18 49.542 -0.600 4.716 1.00 0.00 H new ATOM 0 HG11 VAL A 18 49.411 -2.647 6.076 1.00 0.00 H new ATOM 0 HG12 VAL A 18 48.919 -1.206 6.997 1.00 0.00 H new ATOM 0 HG13 VAL A 18 47.686 -2.330 6.378 1.00 0.00 H new ATOM 0 HG21 VAL A 18 49.027 -2.771 3.653 1.00 0.00 H new ATOM 0 HG22 VAL A 18 47.288 -2.449 3.855 1.00 0.00 H new ATOM 0 HG23 VAL A 18 48.266 -1.415 2.787 1.00 0.00 H new ATOM 299 N ASP A 19 48.722 1.638 6.342 1.00 0.00 N ATOM 300 CA ASP A 19 49.047 2.410 7.539 1.00 0.00 C ATOM 301 C ASP A 19 47.913 3.357 7.917 1.00 0.00 C ATOM 302 O ASP A 19 47.587 3.517 9.098 1.00 0.00 O ATOM 303 CB ASP A 19 50.346 3.191 7.333 1.00 0.00 C ATOM 304 CG ASP A 19 50.784 3.933 8.576 1.00 0.00 C ATOM 305 OD1 ASP A 19 51.305 3.282 9.509 1.00 0.00 O ATOM 306 OD2 ASP A 19 50.616 5.173 8.625 1.00 0.00 O ATOM 0 H ASP A 19 49.356 1.797 5.559 1.00 0.00 H new ATOM 0 HA ASP A 19 49.183 1.708 8.361 1.00 0.00 H new ATOM 0 HB2 ASP A 19 51.135 2.503 7.029 1.00 0.00 H new ATOM 0 HB3 ASP A 19 50.212 3.903 6.518 1.00 0.00 H new ATOM 311 N LEU A 20 47.298 3.971 6.912 1.00 0.00 N ATOM 312 CA LEU A 20 46.188 4.888 7.144 1.00 0.00 C ATOM 313 C LEU A 20 44.937 4.151 7.612 1.00 0.00 C ATOM 314 O LEU A 20 44.080 4.734 8.281 1.00 0.00 O ATOM 315 CB LEU A 20 45.885 5.732 5.899 1.00 0.00 C ATOM 316 CG LEU A 20 46.670 7.053 5.761 1.00 0.00 C ATOM 317 CD1 LEU A 20 46.356 7.989 6.912 1.00 0.00 C ATOM 318 CD2 LEU A 20 48.165 6.802 5.680 1.00 0.00 C ATOM 0 H LEU A 20 47.549 3.851 5.931 1.00 0.00 H new ATOM 0 HA LEU A 20 46.496 5.563 7.942 1.00 0.00 H new ATOM 0 HB2 LEU A 20 46.082 5.123 5.017 1.00 0.00 H new ATOM 0 HB3 LEU A 20 44.820 5.965 5.894 1.00 0.00 H new ATOM 0 HG LEU A 20 46.355 7.526 4.831 1.00 0.00 H new ATOM 0 HD11 LEU A 20 46.921 8.914 6.793 1.00 0.00 H new ATOM 0 HD12 LEU A 20 45.289 8.213 6.918 1.00 0.00 H new ATOM 0 HD13 LEU A 20 46.632 7.514 7.853 1.00 0.00 H new ATOM 0 HD21 LEU A 20 48.689 7.753 5.583 1.00 0.00 H new ATOM 0 HD22 LEU A 20 48.498 6.294 6.585 1.00 0.00 H new ATOM 0 HD23 LEU A 20 48.383 6.178 4.813 1.00 0.00 H new ATOM 330 N HIS A 21 44.831 2.866 7.269 1.00 0.00 N ATOM 331 CA HIS A 21 43.698 2.056 7.725 1.00 0.00 C ATOM 332 C HIS A 21 43.772 1.847 9.220 1.00 0.00 C ATOM 333 O HIS A 21 42.756 1.670 9.886 1.00 0.00 O ATOM 334 CB HIS A 21 43.640 0.695 7.022 1.00 0.00 C ATOM 335 CG HIS A 21 43.012 0.730 5.667 1.00 0.00 C ATOM 336 ND1 HIS A 21 41.903 1.490 5.368 1.00 0.00 N ATOM 337 CD2 HIS A 21 43.343 0.088 4.525 1.00 0.00 C ATOM 338 CE1 HIS A 21 41.579 1.315 4.106 1.00 0.00 C ATOM 339 NE2 HIS A 21 42.437 0.469 3.569 1.00 0.00 N ATOM 0 H HIS A 21 45.504 2.369 6.686 1.00 0.00 H new ATOM 0 HA HIS A 21 42.791 2.604 7.471 1.00 0.00 H new ATOM 0 HB2 HIS A 21 44.653 0.303 6.930 1.00 0.00 H new ATOM 0 HB3 HIS A 21 43.084 -0.002 7.649 1.00 0.00 H new ATOM 0 HD1 HIS A 21 41.409 2.095 6.024 1.00 0.00 H new ATOM 0 HD2 HIS A 21 44.167 -0.597 4.390 1.00 0.00 H new ATOM 0 HE1 HIS A 21 40.751 1.784 3.596 1.00 0.00 H new ATOM 347 N LYS A 22 44.986 1.867 9.743 1.00 0.00 N ATOM 348 CA LYS A 22 45.207 1.699 11.166 1.00 0.00 C ATOM 349 C LYS A 22 44.923 3.010 11.892 1.00 0.00 C ATOM 350 O LYS A 22 44.678 3.028 13.102 1.00 0.00 O ATOM 351 CB LYS A 22 46.643 1.246 11.428 1.00 0.00 C ATOM 352 CG LYS A 22 47.088 0.067 10.572 1.00 0.00 C ATOM 353 CD LYS A 22 46.252 -1.181 10.830 1.00 0.00 C ATOM 354 CE LYS A 22 46.495 -1.747 12.220 1.00 0.00 C ATOM 355 NZ LYS A 22 45.817 -3.055 12.406 1.00 0.00 N ATOM 0 H LYS A 22 45.838 1.999 9.198 1.00 0.00 H new ATOM 0 HA LYS A 22 44.529 0.933 11.543 1.00 0.00 H new ATOM 0 HB2 LYS A 22 47.316 2.085 11.250 1.00 0.00 H new ATOM 0 HB3 LYS A 22 46.742 0.976 12.479 1.00 0.00 H new ATOM 0 HG2 LYS A 22 47.017 0.338 9.519 1.00 0.00 H new ATOM 0 HG3 LYS A 22 48.136 -0.152 10.775 1.00 0.00 H new ATOM 0 HD2 LYS A 22 45.195 -0.940 10.715 1.00 0.00 H new ATOM 0 HD3 LYS A 22 46.489 -1.938 10.083 1.00 0.00 H new ATOM 0 HE2 LYS A 22 47.566 -1.866 12.382 1.00 0.00 H new ATOM 0 HE3 LYS A 22 46.136 -1.041 12.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 45.977 -3.394 13.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 44.796 -2.943 12.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 46.203 -3.745 11.730 1.00 0.00 H new ATOM 369 N SER A 23 44.965 4.102 11.143 1.00 0.00 N ATOM 370 CA SER A 23 44.666 5.415 11.678 1.00 0.00 C ATOM 371 C SER A 23 43.149 5.624 11.718 1.00 0.00 C ATOM 372 O SER A 23 42.596 6.085 12.717 1.00 0.00 O ATOM 373 CB SER A 23 45.335 6.490 10.820 1.00 0.00 C ATOM 374 OG SER A 23 46.724 6.230 10.676 1.00 0.00 O ATOM 0 H SER A 23 45.207 4.100 10.152 1.00 0.00 H new ATOM 0 HA SER A 23 45.055 5.490 12.693 1.00 0.00 H new ATOM 0 HB2 SER A 23 44.863 6.523 9.838 1.00 0.00 H new ATOM 0 HB3 SER A 23 45.189 7.469 11.277 1.00 0.00 H new ATOM 0 HG SER A 23 46.852 5.433 10.120 1.00 0.00 H new ATOM 380 N GLY A 24 42.482 5.281 10.619 1.00 0.00 N ATOM 381 CA GLY A 24 41.033 5.371 10.563 1.00 0.00 C ATOM 382 C GLY A 24 40.513 6.770 10.272 1.00 0.00 C ATOM 383 O GLY A 24 39.904 7.003 9.232 1.00 0.00 O ATOM 0 H GLY A 24 42.921 4.941 9.763 1.00 0.00 H new ATOM 0 HA2 GLY A 24 40.666 4.691 9.795 1.00 0.00 H new ATOM 0 HA3 GLY A 24 40.621 5.031 11.513 1.00 0.00 H new ATOM 387 N SER A 25 40.776 7.704 11.174 1.00 0.00 N ATOM 388 CA SER A 25 40.254 9.070 11.056 1.00 0.00 C ATOM 389 C SER A 25 40.975 9.888 9.973 1.00 0.00 C ATOM 390 O SER A 25 40.605 11.033 9.700 1.00 0.00 O ATOM 391 CB SER A 25 40.345 9.779 12.407 1.00 0.00 C ATOM 392 OG SER A 25 39.700 9.020 13.422 1.00 0.00 O ATOM 0 H SER A 25 41.350 7.546 12.002 1.00 0.00 H new ATOM 0 HA SER A 25 39.211 8.993 10.750 1.00 0.00 H new ATOM 0 HB2 SER A 25 41.391 9.933 12.672 1.00 0.00 H new ATOM 0 HB3 SER A 25 39.885 10.765 12.337 1.00 0.00 H new ATOM 0 HG SER A 25 39.772 9.491 14.278 1.00 0.00 H new ATOM 398 N SER A 26 41.993 9.305 9.367 1.00 0.00 N ATOM 399 CA SER A 26 42.740 9.981 8.318 1.00 0.00 C ATOM 400 C SER A 26 42.567 9.257 6.978 1.00 0.00 C ATOM 401 O SER A 26 43.230 9.579 5.984 1.00 0.00 O ATOM 402 CB SER A 26 44.218 10.055 8.702 1.00 0.00 C ATOM 403 OG SER A 26 44.378 10.637 9.988 1.00 0.00 O ATOM 0 H SER A 26 42.323 8.364 9.582 1.00 0.00 H new ATOM 0 HA SER A 26 42.352 10.994 8.206 1.00 0.00 H new ATOM 0 HB2 SER A 26 44.651 9.055 8.695 1.00 0.00 H new ATOM 0 HB3 SER A 26 44.761 10.643 7.962 1.00 0.00 H new ATOM 0 HG SER A 26 45.331 10.673 10.215 1.00 0.00 H new ATOM 409 N LEU A 27 41.654 8.290 6.956 1.00 0.00 N ATOM 410 CA LEU A 27 41.396 7.504 5.758 1.00 0.00 C ATOM 411 C LEU A 27 40.708 8.369 4.703 1.00 0.00 C ATOM 412 O LEU A 27 41.034 8.297 3.513 1.00 0.00 O ATOM 413 CB LEU A 27 40.544 6.261 6.116 1.00 0.00 C ATOM 414 CG LEU A 27 40.331 5.199 5.012 1.00 0.00 C ATOM 415 CD1 LEU A 27 39.233 5.612 4.044 1.00 0.00 C ATOM 416 CD2 LEU A 27 41.632 4.928 4.267 1.00 0.00 C ATOM 0 H LEU A 27 41.080 8.033 7.759 1.00 0.00 H new ATOM 0 HA LEU A 27 42.341 7.156 5.341 1.00 0.00 H new ATOM 0 HB2 LEU A 27 41.009 5.769 6.970 1.00 0.00 H new ATOM 0 HB3 LEU A 27 39.564 6.608 6.443 1.00 0.00 H new ATOM 0 HG LEU A 27 40.012 4.277 5.498 1.00 0.00 H new ATOM 0 HD11 LEU A 27 39.111 4.842 3.282 1.00 0.00 H new ATOM 0 HD12 LEU A 27 38.296 5.736 4.588 1.00 0.00 H new ATOM 0 HD13 LEU A 27 39.503 6.554 3.568 1.00 0.00 H new ATOM 0 HD21 LEU A 27 41.460 4.178 3.495 1.00 0.00 H new ATOM 0 HD22 LEU A 27 41.986 5.850 3.805 1.00 0.00 H new ATOM 0 HD23 LEU A 27 42.383 4.562 4.967 1.00 0.00 H new ATOM 428 N GLY A 28 39.779 9.202 5.149 1.00 0.00 N ATOM 429 CA GLY A 28 39.065 10.079 4.244 1.00 0.00 C ATOM 430 C GLY A 28 39.973 11.109 3.597 1.00 0.00 C ATOM 431 O GLY A 28 39.668 11.627 2.525 1.00 0.00 O ATOM 0 H GLY A 28 39.506 9.286 6.128 1.00 0.00 H new ATOM 0 HA2 GLY A 28 38.586 9.483 3.468 1.00 0.00 H new ATOM 0 HA3 GLY A 28 38.271 10.590 4.789 1.00 0.00 H new ATOM 435 N ALA A 29 41.092 11.400 4.251 1.00 0.00 N ATOM 436 CA ALA A 29 42.058 12.361 3.743 1.00 0.00 C ATOM 437 C ALA A 29 42.738 11.842 2.480 1.00 0.00 C ATOM 438 O ALA A 29 42.716 12.500 1.436 1.00 0.00 O ATOM 439 CB ALA A 29 43.093 12.691 4.810 1.00 0.00 C ATOM 0 H ALA A 29 41.352 10.978 5.143 1.00 0.00 H new ATOM 0 HA ALA A 29 41.521 13.274 3.485 1.00 0.00 H new ATOM 0 HB1 ALA A 29 43.808 13.411 4.413 1.00 0.00 H new ATOM 0 HB2 ALA A 29 42.595 13.117 5.681 1.00 0.00 H new ATOM 0 HB3 ALA A 29 43.618 11.781 5.101 1.00 0.00 H new ATOM 445 N ILE A 30 43.330 10.654 2.562 1.00 0.00 N ATOM 446 CA ILE A 30 44.007 10.079 1.402 1.00 0.00 C ATOM 447 C ILE A 30 43.002 9.691 0.322 1.00 0.00 C ATOM 448 O ILE A 30 43.297 9.764 -0.875 1.00 0.00 O ATOM 449 CB ILE A 30 44.883 8.852 1.764 1.00 0.00 C ATOM 450 CG1 ILE A 30 44.039 7.741 2.402 1.00 0.00 C ATOM 451 CG2 ILE A 30 46.020 9.267 2.689 1.00 0.00 C ATOM 452 CD1 ILE A 30 44.780 6.433 2.563 1.00 0.00 C ATOM 0 H ILE A 30 43.356 10.078 3.404 1.00 0.00 H new ATOM 0 HA ILE A 30 44.671 10.856 1.022 1.00 0.00 H new ATOM 0 HB ILE A 30 45.313 8.456 0.844 1.00 0.00 H new ATOM 0 HG12 ILE A 30 43.693 8.076 3.380 1.00 0.00 H new ATOM 0 HG13 ILE A 30 43.152 7.574 1.791 1.00 0.00 H new ATOM 0 HG21 ILE A 30 46.626 8.395 2.934 1.00 0.00 H new ATOM 0 HG22 ILE A 30 46.641 10.012 2.191 1.00 0.00 H new ATOM 0 HG23 ILE A 30 45.608 9.691 3.604 1.00 0.00 H new ATOM 0 HD11 ILE A 30 44.121 5.695 3.020 1.00 0.00 H new ATOM 0 HD12 ILE A 30 45.103 6.075 1.585 1.00 0.00 H new ATOM 0 HD13 ILE A 30 45.652 6.585 3.200 1.00 0.00 H new ATOM 464 N SER A 31 41.804 9.311 0.747 1.00 0.00 N ATOM 465 CA SER A 31 40.750 8.930 -0.176 1.00 0.00 C ATOM 466 C SER A 31 40.148 10.165 -0.841 1.00 0.00 C ATOM 467 O SER A 31 39.398 10.061 -1.803 1.00 0.00 O ATOM 468 CB SER A 31 39.676 8.136 0.555 1.00 0.00 C ATOM 469 OG SER A 31 40.258 7.048 1.255 1.00 0.00 O ATOM 0 H SER A 31 41.540 9.259 1.731 1.00 0.00 H new ATOM 0 HA SER A 31 41.178 8.300 -0.955 1.00 0.00 H new ATOM 0 HB2 SER A 31 39.147 8.785 1.253 1.00 0.00 H new ATOM 0 HB3 SER A 31 38.939 7.766 -0.158 1.00 0.00 H new ATOM 0 HG SER A 31 40.788 7.388 2.006 1.00 0.00 H new ATOM 475 N LYS A 32 40.487 11.325 -0.323 1.00 0.00 N ATOM 476 CA LYS A 32 40.021 12.572 -0.890 1.00 0.00 C ATOM 477 C LYS A 32 40.956 12.988 -2.007 1.00 0.00 C ATOM 478 O LYS A 32 40.526 13.376 -3.089 1.00 0.00 O ATOM 479 CB LYS A 32 39.990 13.659 0.187 1.00 0.00 C ATOM 480 CG LYS A 32 39.255 14.928 -0.221 1.00 0.00 C ATOM 481 CD LYS A 32 37.742 14.714 -0.299 1.00 0.00 C ATOM 482 CE LYS A 32 37.074 14.714 1.085 1.00 0.00 C ATOM 483 NZ LYS A 32 37.500 13.573 1.945 1.00 0.00 N ATOM 0 H LYS A 32 41.087 11.431 0.495 1.00 0.00 H new ATOM 0 HA LYS A 32 39.013 12.437 -1.283 1.00 0.00 H new ATOM 0 HB2 LYS A 32 39.519 13.253 1.082 1.00 0.00 H new ATOM 0 HB3 LYS A 32 41.015 13.917 0.455 1.00 0.00 H new ATOM 0 HG2 LYS A 32 39.473 15.720 0.496 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.624 15.265 -1.190 1.00 0.00 H new ATOM 0 HD2 LYS A 32 37.299 15.498 -0.912 1.00 0.00 H new ATOM 0 HD3 LYS A 32 37.538 13.766 -0.797 1.00 0.00 H new ATOM 0 HE2 LYS A 32 37.307 15.650 1.593 1.00 0.00 H new ATOM 0 HE3 LYS A 32 35.992 14.681 0.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 36.731 13.327 2.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 37.721 12.751 1.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 38.345 13.844 2.488 1.00 0.00 H new ATOM 497 N ARG A 33 42.245 12.874 -1.739 1.00 0.00 N ATOM 498 CA ARG A 33 43.265 13.267 -2.692 1.00 0.00 C ATOM 499 C ARG A 33 43.416 12.243 -3.816 1.00 0.00 C ATOM 500 O ARG A 33 43.288 12.583 -4.993 1.00 0.00 O ATOM 501 CB ARG A 33 44.610 13.461 -1.987 1.00 0.00 C ATOM 502 CG ARG A 33 44.597 14.530 -0.906 1.00 0.00 C ATOM 503 CD ARG A 33 45.968 14.687 -0.265 1.00 0.00 C ATOM 504 NE ARG A 33 46.986 15.110 -1.234 1.00 0.00 N ATOM 505 CZ ARG A 33 48.283 14.784 -1.162 1.00 0.00 C ATOM 506 NH1 ARG A 33 48.725 14.011 -0.173 1.00 0.00 N ATOM 507 NH2 ARG A 33 49.136 15.231 -2.081 1.00 0.00 N ATOM 0 H ARG A 33 42.611 12.509 -0.860 1.00 0.00 H new ATOM 0 HA ARG A 33 42.947 14.211 -3.135 1.00 0.00 H new ATOM 0 HB2 ARG A 33 44.915 12.514 -1.542 1.00 0.00 H new ATOM 0 HB3 ARG A 33 45.363 13.721 -2.731 1.00 0.00 H new ATOM 0 HG2 ARG A 33 44.284 15.481 -1.336 1.00 0.00 H new ATOM 0 HG3 ARG A 33 43.864 14.269 -0.142 1.00 0.00 H new ATOM 0 HD2 ARG A 33 45.909 15.419 0.541 1.00 0.00 H new ATOM 0 HD3 ARG A 33 46.268 13.741 0.185 1.00 0.00 H new ATOM 0 HE ARG A 33 46.685 15.692 -2.016 1.00 0.00 H new ATOM 0 HH11 ARG A 33 48.075 13.665 0.533 1.00 0.00 H new ATOM 0 HH12 ARG A 33 49.713 13.765 -0.121 1.00 0.00 H new ATOM 0 HH21 ARG A 33 48.802 15.823 -2.842 1.00 0.00 H new ATOM 0 HH22 ARG A 33 50.123 14.982 -2.024 1.00 0.00 H new ATOM 521 N LEU A 34 43.662 10.988 -3.450 1.00 0.00 N ATOM 522 CA LEU A 34 43.933 9.943 -4.435 1.00 0.00 C ATOM 523 C LEU A 34 42.679 9.171 -4.809 1.00 0.00 C ATOM 524 O LEU A 34 42.684 8.424 -5.785 1.00 0.00 O ATOM 525 CB LEU A 34 44.991 8.975 -3.902 1.00 0.00 C ATOM 526 CG LEU A 34 46.318 9.603 -3.471 1.00 0.00 C ATOM 527 CD1 LEU A 34 47.265 8.536 -2.953 1.00 0.00 C ATOM 528 CD2 LEU A 34 46.952 10.370 -4.623 1.00 0.00 C ATOM 0 H LEU A 34 43.679 10.670 -2.481 1.00 0.00 H new ATOM 0 HA LEU A 34 44.303 10.436 -5.334 1.00 0.00 H new ATOM 0 HB2 LEU A 34 44.570 8.442 -3.050 1.00 0.00 H new ATOM 0 HB3 LEU A 34 45.197 8.232 -4.673 1.00 0.00 H new ATOM 0 HG LEU A 34 46.118 10.308 -2.664 1.00 0.00 H new ATOM 0 HD11 LEU A 34 48.204 8.999 -2.651 1.00 0.00 H new ATOM 0 HD12 LEU A 34 46.815 8.035 -2.096 1.00 0.00 H new ATOM 0 HD13 LEU A 34 47.457 7.807 -3.740 1.00 0.00 H new ATOM 0 HD21 LEU A 34 47.894 10.808 -4.294 1.00 0.00 H new ATOM 0 HD22 LEU A 34 47.139 9.690 -5.454 1.00 0.00 H new ATOM 0 HD23 LEU A 34 46.277 11.162 -4.947 1.00 0.00 H new ATOM 540 N LYS A 35 41.604 9.372 -4.026 1.00 0.00 N ATOM 541 CA LYS A 35 40.311 8.673 -4.212 1.00 0.00 C ATOM 542 C LYS A 35 40.483 7.224 -4.675 1.00 0.00 C ATOM 543 O LYS A 35 40.167 6.872 -5.814 1.00 0.00 O ATOM 544 CB LYS A 35 39.306 9.458 -5.110 1.00 0.00 C ATOM 545 CG LYS A 35 39.780 9.793 -6.530 1.00 0.00 C ATOM 546 CD LYS A 35 40.687 11.017 -6.572 1.00 0.00 C ATOM 547 CE LYS A 35 39.964 12.278 -6.126 1.00 0.00 C ATOM 548 NZ LYS A 35 40.822 13.481 -6.253 1.00 0.00 N ATOM 0 H LYS A 35 41.603 10.025 -3.243 1.00 0.00 H new ATOM 0 HA LYS A 35 39.862 8.635 -3.220 1.00 0.00 H new ATOM 0 HB2 LYS A 35 38.387 8.876 -5.185 1.00 0.00 H new ATOM 0 HB3 LYS A 35 39.053 10.390 -4.605 1.00 0.00 H new ATOM 0 HG2 LYS A 35 40.313 8.936 -6.943 1.00 0.00 H new ATOM 0 HG3 LYS A 35 38.913 9.966 -7.167 1.00 0.00 H new ATOM 0 HD2 LYS A 35 41.552 10.849 -5.931 1.00 0.00 H new ATOM 0 HD3 LYS A 35 41.064 11.154 -7.586 1.00 0.00 H new ATOM 0 HE2 LYS A 35 39.062 12.410 -6.724 1.00 0.00 H new ATOM 0 HE3 LYS A 35 39.646 12.167 -5.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 40.369 14.283 -5.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 41.748 13.294 -5.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 40.952 13.710 -7.259 1.00 0.00 H new ATOM 562 N VAL A 36 41.014 6.405 -3.787 1.00 0.00 N ATOM 563 CA VAL A 36 41.252 4.997 -4.071 1.00 0.00 C ATOM 564 C VAL A 36 39.928 4.262 -4.310 1.00 0.00 C ATOM 565 O VAL A 36 39.021 4.327 -3.478 1.00 0.00 O ATOM 566 CB VAL A 36 42.016 4.319 -2.902 1.00 0.00 C ATOM 567 CG1 VAL A 36 42.329 2.863 -3.221 1.00 0.00 C ATOM 568 CG2 VAL A 36 43.293 5.085 -2.579 1.00 0.00 C ATOM 0 H VAL A 36 41.293 6.693 -2.849 1.00 0.00 H new ATOM 0 HA VAL A 36 41.861 4.939 -4.973 1.00 0.00 H new ATOM 0 HB VAL A 36 41.371 4.338 -2.024 1.00 0.00 H new ATOM 0 HG11 VAL A 36 42.864 2.414 -2.384 1.00 0.00 H new ATOM 0 HG12 VAL A 36 41.399 2.320 -3.390 1.00 0.00 H new ATOM 0 HG13 VAL A 36 42.948 2.812 -4.117 1.00 0.00 H new ATOM 0 HG21 VAL A 36 43.814 4.594 -1.757 1.00 0.00 H new ATOM 0 HG22 VAL A 36 43.938 5.104 -3.458 1.00 0.00 H new ATOM 0 HG23 VAL A 36 43.042 6.106 -2.291 1.00 0.00 H new ATOM 578 N PRO A 37 39.791 3.583 -5.466 1.00 0.00 N ATOM 579 CA PRO A 37 38.579 2.824 -5.800 1.00 0.00 C ATOM 580 C PRO A 37 38.355 1.642 -4.853 1.00 0.00 C ATOM 581 O PRO A 37 39.305 1.119 -4.250 1.00 0.00 O ATOM 582 CB PRO A 37 38.834 2.331 -7.230 1.00 0.00 C ATOM 583 CG PRO A 37 40.312 2.393 -7.408 1.00 0.00 C ATOM 584 CD PRO A 37 40.798 3.518 -6.540 1.00 0.00 C ATOM 0 HA PRO A 37 37.682 3.436 -5.708 1.00 0.00 H new ATOM 0 HB2 PRO A 37 38.463 1.315 -7.368 1.00 0.00 H new ATOM 0 HB3 PRO A 37 38.323 2.959 -7.960 1.00 0.00 H new ATOM 0 HG2 PRO A 37 40.778 1.451 -7.119 1.00 0.00 H new ATOM 0 HG3 PRO A 37 40.570 2.569 -8.452 1.00 0.00 H new ATOM 0 HD2 PRO A 37 41.794 3.319 -6.145 1.00 0.00 H new ATOM 0 HD3 PRO A 37 40.856 4.455 -7.093 1.00 0.00 H new ATOM 592 N ARG A 38 37.095 1.223 -4.733 1.00 0.00 N ATOM 593 CA ARG A 38 36.718 0.129 -3.842 1.00 0.00 C ATOM 594 C ARG A 38 37.485 -1.142 -4.162 1.00 0.00 C ATOM 595 O ARG A 38 37.963 -1.828 -3.264 1.00 0.00 O ATOM 596 CB ARG A 38 35.217 -0.148 -3.924 1.00 0.00 C ATOM 597 CG ARG A 38 34.765 -1.300 -3.038 1.00 0.00 C ATOM 598 CD ARG A 38 33.290 -1.592 -3.205 1.00 0.00 C ATOM 599 NE ARG A 38 32.456 -0.445 -2.859 1.00 0.00 N ATOM 600 CZ ARG A 38 31.134 -0.497 -2.727 1.00 0.00 C ATOM 601 NH1 ARG A 38 30.497 -1.653 -2.875 1.00 0.00 N ATOM 602 NH2 ARG A 38 30.453 0.605 -2.439 1.00 0.00 N ATOM 0 H ARG A 38 36.313 1.630 -5.247 1.00 0.00 H new ATOM 0 HA ARG A 38 36.971 0.441 -2.829 1.00 0.00 H new ATOM 0 HB2 ARG A 38 34.673 0.753 -3.641 1.00 0.00 H new ATOM 0 HB3 ARG A 38 34.952 -0.369 -4.958 1.00 0.00 H new ATOM 0 HG2 ARG A 38 35.342 -2.193 -3.280 1.00 0.00 H new ATOM 0 HG3 ARG A 38 34.972 -1.060 -1.995 1.00 0.00 H new ATOM 0 HD2 ARG A 38 33.094 -1.883 -4.237 1.00 0.00 H new ATOM 0 HD3 ARG A 38 33.016 -2.440 -2.577 1.00 0.00 H new ATOM 0 HE ARG A 38 32.916 0.453 -2.709 1.00 0.00 H new ATOM 0 HH11 ARG A 38 31.022 -2.501 -3.090 1.00 0.00 H new ATOM 0 HH12 ARG A 38 29.483 -1.693 -2.774 1.00 0.00 H new ATOM 0 HH21 ARG A 38 30.944 1.491 -2.319 1.00 0.00 H new ATOM 0 HH22 ARG A 38 29.439 0.566 -2.338 1.00 0.00 H new ATOM 616 N SER A 39 37.611 -1.445 -5.440 1.00 0.00 N ATOM 617 CA SER A 39 38.296 -2.646 -5.864 1.00 0.00 C ATOM 618 C SER A 39 39.749 -2.654 -5.382 1.00 0.00 C ATOM 619 O SER A 39 40.269 -3.690 -4.974 1.00 0.00 O ATOM 620 CB SER A 39 38.230 -2.799 -7.389 1.00 0.00 C ATOM 621 OG SER A 39 38.746 -4.054 -7.803 1.00 0.00 O ATOM 0 H SER A 39 37.246 -0.873 -6.202 1.00 0.00 H new ATOM 0 HA SER A 39 37.788 -3.498 -5.411 1.00 0.00 H new ATOM 0 HB2 SER A 39 37.197 -2.700 -7.722 1.00 0.00 H new ATOM 0 HB3 SER A 39 38.796 -1.997 -7.862 1.00 0.00 H new ATOM 0 HG SER A 39 38.690 -4.125 -8.779 1.00 0.00 H new ATOM 627 N SER A 40 40.387 -1.493 -5.395 1.00 0.00 N ATOM 628 CA SER A 40 41.773 -1.392 -4.977 1.00 0.00 C ATOM 629 C SER A 40 41.917 -1.537 -3.461 1.00 0.00 C ATOM 630 O SER A 40 42.822 -2.217 -2.984 1.00 0.00 O ATOM 631 CB SER A 40 42.376 -0.075 -5.456 1.00 0.00 C ATOM 632 OG SER A 40 42.355 -0.001 -6.872 1.00 0.00 O ATOM 0 H SER A 40 39.967 -0.612 -5.690 1.00 0.00 H new ATOM 0 HA SER A 40 42.321 -2.215 -5.435 1.00 0.00 H new ATOM 0 HB2 SER A 40 41.818 0.761 -5.035 1.00 0.00 H new ATOM 0 HB3 SER A 40 43.401 0.013 -5.097 1.00 0.00 H new ATOM 0 HG SER A 40 42.773 0.837 -7.162 1.00 0.00 H new ATOM 638 N VAL A 41 41.019 -0.924 -2.708 1.00 0.00 N ATOM 639 CA VAL A 41 41.094 -1.001 -1.257 1.00 0.00 C ATOM 640 C VAL A 41 40.673 -2.394 -0.749 1.00 0.00 C ATOM 641 O VAL A 41 41.232 -2.908 0.213 1.00 0.00 O ATOM 642 CB VAL A 41 40.257 0.118 -0.565 1.00 0.00 C ATOM 643 CG1 VAL A 41 38.779 -0.012 -0.874 1.00 0.00 C ATOM 644 CG2 VAL A 41 40.495 0.122 0.934 1.00 0.00 C ATOM 0 H VAL A 41 40.239 -0.375 -3.070 1.00 0.00 H new ATOM 0 HA VAL A 41 42.137 -0.840 -0.986 1.00 0.00 H new ATOM 0 HB VAL A 41 40.593 1.073 -0.970 1.00 0.00 H new ATOM 0 HG11 VAL A 41 38.231 0.786 -0.373 1.00 0.00 H new ATOM 0 HG12 VAL A 41 38.624 0.062 -1.950 1.00 0.00 H new ATOM 0 HG13 VAL A 41 38.417 -0.978 -0.521 1.00 0.00 H new ATOM 0 HG21 VAL A 41 39.901 0.911 1.395 1.00 0.00 H new ATOM 0 HG22 VAL A 41 40.204 -0.842 1.351 1.00 0.00 H new ATOM 0 HG23 VAL A 41 41.552 0.300 1.134 1.00 0.00 H new ATOM 654 N GLN A 42 39.716 -3.008 -1.429 1.00 0.00 N ATOM 655 CA GLN A 42 39.218 -4.326 -1.043 1.00 0.00 C ATOM 656 C GLN A 42 40.270 -5.412 -1.327 1.00 0.00 C ATOM 657 O GLN A 42 40.356 -6.416 -0.613 1.00 0.00 O ATOM 658 CB GLN A 42 37.893 -4.613 -1.788 1.00 0.00 C ATOM 659 CG GLN A 42 37.097 -5.809 -1.265 1.00 0.00 C ATOM 660 CD GLN A 42 37.526 -7.143 -1.855 1.00 0.00 C ATOM 661 OE1 GLN A 42 37.453 -8.174 -1.187 1.00 0.00 O ATOM 662 NE2 GLN A 42 37.943 -7.143 -3.112 1.00 0.00 N ATOM 0 H GLN A 42 39.265 -2.615 -2.255 1.00 0.00 H new ATOM 0 HA GLN A 42 39.024 -4.338 0.030 1.00 0.00 H new ATOM 0 HB2 GLN A 42 37.263 -3.725 -1.731 1.00 0.00 H new ATOM 0 HB3 GLN A 42 38.116 -4.778 -2.842 1.00 0.00 H new ATOM 0 HG2 GLN A 42 37.198 -5.854 -0.181 1.00 0.00 H new ATOM 0 HG3 GLN A 42 36.040 -5.651 -1.480 1.00 0.00 H new ATOM 0 HE21 GLN A 42 37.990 -6.268 -3.634 1.00 0.00 H new ATOM 0 HE22 GLN A 42 38.217 -8.018 -3.558 1.00 0.00 H new ATOM 671 N THR A 43 41.080 -5.202 -2.349 1.00 0.00 N ATOM 672 CA THR A 43 42.110 -6.163 -2.688 1.00 0.00 C ATOM 673 C THR A 43 43.318 -6.050 -1.754 1.00 0.00 C ATOM 674 O THR A 43 43.909 -7.062 -1.368 1.00 0.00 O ATOM 675 CB THR A 43 42.561 -6.029 -4.159 1.00 0.00 C ATOM 676 OG1 THR A 43 42.713 -4.648 -4.503 1.00 0.00 O ATOM 677 CG2 THR A 43 41.555 -6.684 -5.095 1.00 0.00 C ATOM 0 H THR A 43 41.044 -4.381 -2.953 1.00 0.00 H new ATOM 0 HA THR A 43 41.667 -7.150 -2.558 1.00 0.00 H new ATOM 0 HB THR A 43 43.520 -6.536 -4.269 1.00 0.00 H new ATOM 0 HG1 THR A 43 41.891 -4.324 -4.927 1.00 0.00 H new ATOM 0 HG21 THR A 43 41.894 -6.577 -6.126 1.00 0.00 H new ATOM 0 HG22 THR A 43 41.466 -7.742 -4.850 1.00 0.00 H new ATOM 0 HG23 THR A 43 40.584 -6.202 -4.980 1.00 0.00 H new ATOM 685 N ILE A 44 43.669 -4.823 -1.366 1.00 0.00 N ATOM 686 CA ILE A 44 44.819 -4.619 -0.493 1.00 0.00 C ATOM 687 C ILE A 44 44.528 -5.037 0.951 1.00 0.00 C ATOM 688 O ILE A 44 45.430 -5.487 1.661 1.00 0.00 O ATOM 689 CB ILE A 44 45.383 -3.160 -0.551 1.00 0.00 C ATOM 690 CG1 ILE A 44 44.332 -2.111 -0.153 1.00 0.00 C ATOM 691 CG2 ILE A 44 45.936 -2.860 -1.935 1.00 0.00 C ATOM 692 CD1 ILE A 44 44.250 -1.841 1.338 1.00 0.00 C ATOM 0 H ILE A 44 43.181 -3.970 -1.639 1.00 0.00 H new ATOM 0 HA ILE A 44 45.599 -5.274 -0.881 1.00 0.00 H new ATOM 0 HB ILE A 44 46.191 -3.098 0.178 1.00 0.00 H new ATOM 0 HG12 ILE A 44 44.556 -1.177 -0.667 1.00 0.00 H new ATOM 0 HG13 ILE A 44 43.355 -2.442 -0.504 1.00 0.00 H new ATOM 0 HG21 ILE A 44 46.324 -1.842 -1.959 1.00 0.00 H new ATOM 0 HG22 ILE A 44 46.739 -3.560 -2.166 1.00 0.00 H new ATOM 0 HG23 ILE A 44 45.142 -2.963 -2.674 1.00 0.00 H new ATOM 0 HD11 ILE A 44 43.484 -1.089 1.530 1.00 0.00 H new ATOM 0 HD12 ILE A 44 43.993 -2.762 1.861 1.00 0.00 H new ATOM 0 HD13 ILE A 44 45.213 -1.477 1.695 1.00 0.00 H new ATOM 704 N VAL A 45 43.267 -4.909 1.383 1.00 0.00 N ATOM 705 CA VAL A 45 42.905 -5.320 2.737 1.00 0.00 C ATOM 706 C VAL A 45 43.025 -6.825 2.885 1.00 0.00 C ATOM 707 O VAL A 45 43.347 -7.324 3.963 1.00 0.00 O ATOM 708 CB VAL A 45 41.489 -4.848 3.172 1.00 0.00 C ATOM 709 CG1 VAL A 45 41.444 -3.339 3.309 1.00 0.00 C ATOM 710 CG2 VAL A 45 40.422 -5.331 2.210 1.00 0.00 C ATOM 0 H VAL A 45 42.499 -4.533 0.827 1.00 0.00 H new ATOM 0 HA VAL A 45 43.613 -4.827 3.403 1.00 0.00 H new ATOM 0 HB VAL A 45 41.280 -5.289 4.146 1.00 0.00 H new ATOM 0 HG11 VAL A 45 40.444 -3.031 3.614 1.00 0.00 H new ATOM 0 HG12 VAL A 45 42.167 -3.020 4.060 1.00 0.00 H new ATOM 0 HG13 VAL A 45 41.689 -2.879 2.352 1.00 0.00 H new ATOM 0 HG21 VAL A 45 39.445 -4.983 2.545 1.00 0.00 H new ATOM 0 HG22 VAL A 45 40.625 -4.938 1.214 1.00 0.00 H new ATOM 0 HG23 VAL A 45 40.427 -6.421 2.178 1.00 0.00 H new ATOM 720 N ARG A 46 42.787 -7.548 1.789 1.00 0.00 N ATOM 721 CA ARG A 46 42.946 -8.995 1.792 1.00 0.00 C ATOM 722 C ARG A 46 44.398 -9.354 2.039 1.00 0.00 C ATOM 723 O ARG A 46 44.706 -10.204 2.871 1.00 0.00 O ATOM 724 CB ARG A 46 42.495 -9.605 0.469 1.00 0.00 C ATOM 725 CG ARG A 46 41.008 -9.513 0.211 1.00 0.00 C ATOM 726 CD ARG A 46 40.640 -10.242 -1.066 1.00 0.00 C ATOM 727 NE ARG A 46 39.205 -10.219 -1.316 1.00 0.00 N ATOM 728 CZ ARG A 46 38.536 -11.175 -1.958 1.00 0.00 C ATOM 729 NH1 ARG A 46 39.169 -12.253 -2.405 1.00 0.00 N ATOM 730 NH2 ARG A 46 37.233 -11.049 -2.150 1.00 0.00 N ATOM 0 H ARG A 46 42.486 -7.155 0.897 1.00 0.00 H new ATOM 0 HA ARG A 46 42.322 -9.398 2.590 1.00 0.00 H new ATOM 0 HB2 ARG A 46 43.024 -9.108 -0.345 1.00 0.00 H new ATOM 0 HB3 ARG A 46 42.791 -10.654 0.448 1.00 0.00 H new ATOM 0 HG2 ARG A 46 40.461 -9.941 1.051 1.00 0.00 H new ATOM 0 HG3 ARG A 46 40.711 -8.467 0.137 1.00 0.00 H new ATOM 0 HD2 ARG A 46 41.161 -9.785 -1.907 1.00 0.00 H new ATOM 0 HD3 ARG A 46 40.980 -11.276 -1.004 1.00 0.00 H new ATOM 0 HE ARG A 46 38.676 -9.416 -0.976 1.00 0.00 H new ATOM 0 HH11 ARG A 46 40.173 -12.353 -2.257 1.00 0.00 H new ATOM 0 HH12 ARG A 46 38.651 -12.982 -2.896 1.00 0.00 H new ATOM 0 HH21 ARG A 46 36.745 -10.222 -1.807 1.00 0.00 H new ATOM 0 HH22 ARG A 46 36.717 -11.779 -2.641 1.00 0.00 H new ATOM 744 N LYS A 47 45.290 -8.682 1.321 1.00 0.00 N ATOM 745 CA LYS A 47 46.716 -8.928 1.449 1.00 0.00 C ATOM 746 C LYS A 47 47.228 -8.548 2.827 1.00 0.00 C ATOM 747 O LYS A 47 48.024 -9.275 3.416 1.00 0.00 O ATOM 748 CB LYS A 47 47.507 -8.200 0.357 1.00 0.00 C ATOM 749 CG LYS A 47 47.775 -9.051 -0.879 1.00 0.00 C ATOM 750 CD LYS A 47 46.488 -9.505 -1.548 1.00 0.00 C ATOM 751 CE LYS A 47 46.754 -10.591 -2.581 1.00 0.00 C ATOM 752 NZ LYS A 47 47.674 -10.133 -3.653 1.00 0.00 N ATOM 0 H LYS A 47 45.047 -7.960 0.642 1.00 0.00 H new ATOM 0 HA LYS A 47 46.870 -10.000 1.321 1.00 0.00 H new ATOM 0 HB2 LYS A 47 46.959 -7.306 0.059 1.00 0.00 H new ATOM 0 HB3 LYS A 47 48.459 -7.868 0.771 1.00 0.00 H new ATOM 0 HG2 LYS A 47 48.371 -8.479 -1.590 1.00 0.00 H new ATOM 0 HG3 LYS A 47 48.365 -9.924 -0.598 1.00 0.00 H new ATOM 0 HD2 LYS A 47 45.796 -9.880 -0.794 1.00 0.00 H new ATOM 0 HD3 LYS A 47 46.006 -8.654 -2.028 1.00 0.00 H new ATOM 0 HE2 LYS A 47 47.181 -11.464 -2.087 1.00 0.00 H new ATOM 0 HE3 LYS A 47 45.810 -10.907 -3.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 47.707 -10.845 -4.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 47.333 -9.231 -4.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 48.628 -10.002 -3.259 1.00 0.00 H new ATOM 766 N TYR A 48 46.768 -7.422 3.349 1.00 0.00 N ATOM 767 CA TYR A 48 47.174 -6.983 4.649 1.00 0.00 C ATOM 768 C TYR A 48 46.727 -7.977 5.719 1.00 0.00 C ATOM 769 O TYR A 48 47.517 -8.380 6.566 1.00 0.00 O ATOM 770 CB TYR A 48 46.616 -5.597 4.933 1.00 0.00 C ATOM 771 CG TYR A 48 46.872 -5.143 6.332 1.00 0.00 C ATOM 772 CD1 TYR A 48 48.144 -5.208 6.871 1.00 0.00 C ATOM 773 CD2 TYR A 48 45.846 -4.662 7.119 1.00 0.00 C ATOM 774 CE1 TYR A 48 48.388 -4.808 8.154 1.00 0.00 C ATOM 775 CE2 TYR A 48 46.079 -4.255 8.406 1.00 0.00 C ATOM 776 CZ TYR A 48 47.356 -4.331 8.926 1.00 0.00 C ATOM 777 OH TYR A 48 47.598 -3.928 10.219 1.00 0.00 O ATOM 0 H TYR A 48 46.110 -6.801 2.879 1.00 0.00 H new ATOM 0 HA TYR A 48 48.262 -6.930 4.673 1.00 0.00 H new ATOM 0 HB2 TYR A 48 47.059 -4.883 4.238 1.00 0.00 H new ATOM 0 HB3 TYR A 48 45.542 -5.598 4.748 1.00 0.00 H new ATOM 0 HD1 TYR A 48 48.958 -5.581 6.267 1.00 0.00 H new ATOM 0 HD2 TYR A 48 44.846 -4.606 6.715 1.00 0.00 H new ATOM 0 HE1 TYR A 48 49.387 -4.866 8.560 1.00 0.00 H new ATOM 0 HE2 TYR A 48 45.268 -3.877 9.011 1.00 0.00 H new ATOM 0 HH TYR A 48 48.515 -3.591 10.290 1.00 0.00 H new ATOM 787 N LYS A 49 45.468 -8.380 5.658 1.00 0.00 N ATOM 788 CA LYS A 49 44.921 -9.332 6.617 1.00 0.00 C ATOM 789 C LYS A 49 45.633 -10.685 6.495 1.00 0.00 C ATOM 790 O LYS A 49 45.807 -11.406 7.483 1.00 0.00 O ATOM 791 CB LYS A 49 43.411 -9.482 6.393 1.00 0.00 C ATOM 792 CG LYS A 49 42.705 -10.358 7.417 1.00 0.00 C ATOM 793 CD LYS A 49 41.188 -10.282 7.268 1.00 0.00 C ATOM 794 CE LYS A 49 40.729 -10.763 5.898 1.00 0.00 C ATOM 795 NZ LYS A 49 39.257 -10.659 5.738 1.00 0.00 N ATOM 0 H LYS A 49 44.802 -8.063 4.953 1.00 0.00 H new ATOM 0 HA LYS A 49 45.087 -8.958 7.627 1.00 0.00 H new ATOM 0 HB2 LYS A 49 42.955 -8.492 6.404 1.00 0.00 H new ATOM 0 HB3 LYS A 49 43.243 -9.899 5.400 1.00 0.00 H new ATOM 0 HG2 LYS A 49 43.032 -11.391 7.300 1.00 0.00 H new ATOM 0 HG3 LYS A 49 42.989 -10.046 8.422 1.00 0.00 H new ATOM 0 HD2 LYS A 49 40.716 -10.887 8.042 1.00 0.00 H new ATOM 0 HD3 LYS A 49 40.859 -9.254 7.421 1.00 0.00 H new ATOM 0 HE2 LYS A 49 41.221 -10.174 5.123 1.00 0.00 H new ATOM 0 HE3 LYS A 49 41.037 -11.799 5.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 38.986 -10.996 4.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 38.787 -11.241 6.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 38.965 -9.667 5.849 1.00 0.00 H new ATOM 809 N HIS A 50 46.057 -11.008 5.281 1.00 0.00 N ATOM 810 CA HIS A 50 46.774 -12.248 5.005 1.00 0.00 C ATOM 811 C HIS A 50 48.191 -12.189 5.584 1.00 0.00 C ATOM 812 O HIS A 50 48.645 -13.126 6.236 1.00 0.00 O ATOM 813 CB HIS A 50 46.830 -12.488 3.490 1.00 0.00 C ATOM 814 CG HIS A 50 47.442 -13.795 3.084 1.00 0.00 C ATOM 815 ND1 HIS A 50 46.714 -14.954 2.938 1.00 0.00 N ATOM 816 CD2 HIS A 50 48.719 -14.117 2.772 1.00 0.00 C ATOM 817 CE1 HIS A 50 47.509 -15.929 2.556 1.00 0.00 C ATOM 818 NE2 HIS A 50 48.733 -15.449 2.446 1.00 0.00 N ATOM 0 H HIS A 50 45.915 -10.420 4.460 1.00 0.00 H new ATOM 0 HA HIS A 50 46.244 -13.074 5.479 1.00 0.00 H new ATOM 0 HB2 HIS A 50 45.817 -12.437 3.090 1.00 0.00 H new ATOM 0 HB3 HIS A 50 47.396 -11.679 3.029 1.00 0.00 H new ATOM 0 HD2 HIS A 50 49.568 -13.450 2.779 1.00 0.00 H new ATOM 0 HE1 HIS A 50 47.211 -16.949 2.365 1.00 0.00 H new ATOM 0 HE2 HIS A 50 49.556 -15.982 2.164 1.00 0.00 H new ATOM 826 N HIS A 51 48.876 -11.075 5.345 1.00 0.00 N ATOM 827 CA HIS A 51 50.243 -10.890 5.842 1.00 0.00 C ATOM 828 C HIS A 51 50.238 -10.593 7.329 1.00 0.00 C ATOM 829 O HIS A 51 51.269 -10.668 7.982 1.00 0.00 O ATOM 830 CB HIS A 51 50.973 -9.777 5.068 1.00 0.00 C ATOM 831 CG HIS A 51 51.331 -10.148 3.652 1.00 0.00 C ATOM 832 ND1 HIS A 51 52.611 -10.048 3.141 1.00 0.00 N ATOM 833 CD2 HIS A 51 50.565 -10.608 2.632 1.00 0.00 C ATOM 834 CE1 HIS A 51 52.612 -10.427 1.878 1.00 0.00 C ATOM 835 NE2 HIS A 51 51.384 -10.772 1.546 1.00 0.00 N ATOM 0 H HIS A 51 48.511 -10.286 4.812 1.00 0.00 H new ATOM 0 HA HIS A 51 50.785 -11.821 5.679 1.00 0.00 H new ATOM 0 HB2 HIS A 51 50.344 -8.887 5.051 1.00 0.00 H new ATOM 0 HB3 HIS A 51 51.884 -9.513 5.605 1.00 0.00 H new ATOM 0 HD2 HIS A 51 49.504 -10.808 2.669 1.00 0.00 H new ATOM 0 HE1 HIS A 51 53.473 -10.451 1.226 1.00 0.00 H new ATOM 0 HE2 HIS A 51 51.091 -11.107 0.628 1.00 0.00 H new ATOM 843 N GLY A 52 49.070 -10.247 7.857 1.00 0.00 N ATOM 844 CA GLY A 52 48.940 -10.033 9.282 1.00 0.00 C ATOM 845 C GLY A 52 49.237 -11.305 10.036 1.00 0.00 C ATOM 846 O GLY A 52 49.794 -11.281 11.135 1.00 0.00 O ATOM 0 H GLY A 52 48.212 -10.111 7.322 1.00 0.00 H new ATOM 0 HA2 GLY A 52 49.623 -9.246 9.601 1.00 0.00 H new ATOM 0 HA3 GLY A 52 47.931 -9.693 9.514 1.00 0.00 H new