USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 314 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 32 ASN :FLIP amide:sc= -1.37 F(o=-6.6,f=-3.9) USER MOD Set 1.2: A 33 GLN : amide:sc= -2.57 K(o=-3.9,f=-10!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 148:sc= -0.666 (180deg=-5.21!) USER MOD Single : A 42 THR OG1 : rot 77:sc= 0.112 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -126:sc= -1.59 (180deg=-4.03!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 152 N LYS A 8 -1.302 -12.514 -3.984 1.00 0.00 N ATOM 153 CA LYS A 8 -0.270 -13.532 -3.862 1.00 0.00 C ATOM 154 C LYS A 8 0.836 -13.284 -4.881 1.00 0.00 C ATOM 155 O LYS A 8 2.001 -13.115 -4.519 1.00 0.00 O ATOM 156 CB LYS A 8 -0.875 -14.924 -4.066 1.00 0.00 C ATOM 157 CG LYS A 8 0.150 -16.045 -4.075 1.00 0.00 C ATOM 158 CD LYS A 8 0.254 -16.719 -2.716 1.00 0.00 C ATOM 159 CE LYS A 8 1.338 -16.084 -1.860 1.00 0.00 C ATOM 160 NZ LYS A 8 2.224 -17.107 -1.238 1.00 0.00 N ATOM 0 HA LYS A 8 0.158 -13.479 -2.861 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.600 -15.114 -3.274 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.422 -14.937 -5.009 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.124 -16.784 -4.828 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.124 -15.646 -4.360 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.704 -16.651 -2.201 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.469 -17.779 -2.850 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.936 -15.410 -2.473 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.877 -15.480 -1.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.950 -16.634 -0.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.658 -17.735 -0.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.684 -17.667 -1.984 1.00 0.00 H new ATOM 174 N ARG A 9 0.461 -13.249 -6.154 1.00 0.00 N ATOM 175 CA ARG A 9 1.418 -13.002 -7.223 1.00 0.00 C ATOM 176 C ARG A 9 1.843 -11.537 -7.226 1.00 0.00 C ATOM 177 O ARG A 9 2.892 -11.184 -7.761 1.00 0.00 O ATOM 178 CB ARG A 9 0.811 -13.375 -8.578 1.00 0.00 C ATOM 179 CG ARG A 9 -0.371 -12.505 -8.975 1.00 0.00 C ATOM 180 CD ARG A 9 -1.691 -13.245 -8.827 1.00 0.00 C ATOM 181 NE ARG A 9 -1.849 -14.295 -9.832 1.00 0.00 N ATOM 182 CZ ARG A 9 -1.612 -15.588 -9.608 1.00 0.00 C ATOM 183 NH1 ARG A 9 -1.196 -16.003 -8.418 1.00 0.00 N ATOM 184 NH2 ARG A 9 -1.789 -16.469 -10.583 1.00 0.00 N ATOM 0 H ARG A 9 -0.499 -13.389 -6.470 1.00 0.00 H new ATOM 0 HA ARG A 9 2.297 -13.622 -7.050 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.581 -13.299 -9.345 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.491 -14.417 -8.549 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.386 -11.608 -8.356 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.251 -12.178 -10.008 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.750 -13.685 -7.831 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.515 -12.536 -8.911 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.160 -14.021 -10.764 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.055 -15.331 -7.664 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.018 -16.994 -8.257 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.106 -16.157 -11.501 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.609 -17.459 -10.415 1.00 0.00 H new ATOM 198 N THR A 10 1.016 -10.689 -6.624 1.00 0.00 N ATOM 199 CA THR A 10 1.299 -9.263 -6.552 1.00 0.00 C ATOM 200 C THR A 10 2.593 -9.005 -5.789 1.00 0.00 C ATOM 201 O THR A 10 3.397 -8.163 -6.187 1.00 0.00 O ATOM 202 CB THR A 10 0.142 -8.533 -5.872 1.00 0.00 C ATOM 203 OG1 THR A 10 -0.853 -8.179 -6.817 1.00 0.00 O ATOM 204 CG2 THR A 10 0.568 -7.267 -5.156 1.00 0.00 C ATOM 0 H THR A 10 0.142 -10.967 -6.178 1.00 0.00 H new ATOM 0 HA THR A 10 1.416 -8.886 -7.568 1.00 0.00 H new ATOM 0 HB THR A 10 -0.246 -9.234 -5.133 1.00 0.00 H new ATOM 0 HG1 THR A 10 -1.586 -7.714 -6.362 1.00 0.00 H new ATOM 0 HG21 THR A 10 -0.302 -6.799 -4.696 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.298 -7.513 -4.385 1.00 0.00 H new ATOM 0 HG23 THR A 10 1.015 -6.577 -5.872 1.00 0.00 H new ATOM 212 N LEU A 11 2.783 -9.726 -4.685 1.00 0.00 N ATOM 213 CA LEU A 11 3.979 -9.568 -3.861 1.00 0.00 C ATOM 214 C LEU A 11 5.226 -9.471 -4.731 1.00 0.00 C ATOM 215 O LEU A 11 6.197 -8.804 -4.379 1.00 0.00 O ATOM 216 CB LEU A 11 4.112 -10.740 -2.887 1.00 0.00 C ATOM 217 CG LEU A 11 3.454 -10.526 -1.523 1.00 0.00 C ATOM 218 CD1 LEU A 11 1.977 -10.206 -1.689 1.00 0.00 C ATOM 219 CD2 LEU A 11 3.643 -11.753 -0.644 1.00 0.00 C ATOM 0 H LEU A 11 2.124 -10.425 -4.341 1.00 0.00 H new ATOM 0 HA LEU A 11 3.880 -8.643 -3.293 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.677 -11.627 -3.348 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.171 -10.947 -2.734 1.00 0.00 H new ATOM 0 HG LEU A 11 3.935 -9.678 -1.035 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.525 -10.057 -0.709 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.866 -9.298 -2.282 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.480 -11.033 -2.196 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.169 -11.584 0.323 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.188 -12.619 -1.125 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.708 -11.936 -0.499 1.00 0.00 H new ATOM 231 N ARG A 12 5.182 -10.144 -5.874 1.00 0.00 N ATOM 232 CA ARG A 12 6.299 -10.141 -6.803 1.00 0.00 C ATOM 233 C ARG A 12 6.590 -8.731 -7.305 1.00 0.00 C ATOM 234 O ARG A 12 7.744 -8.366 -7.524 1.00 0.00 O ATOM 235 CB ARG A 12 6.009 -11.072 -7.979 1.00 0.00 C ATOM 236 CG ARG A 12 6.789 -12.376 -7.928 1.00 0.00 C ATOM 237 CD ARG A 12 6.875 -13.030 -9.298 1.00 0.00 C ATOM 238 NE ARG A 12 8.239 -13.446 -9.621 1.00 0.00 N ATOM 239 CZ ARG A 12 9.185 -12.615 -10.053 1.00 0.00 C ATOM 240 NH1 ARG A 12 8.920 -11.324 -10.215 1.00 0.00 N ATOM 241 NH2 ARG A 12 10.398 -13.075 -10.323 1.00 0.00 N ATOM 0 H ARG A 12 4.382 -10.699 -6.178 1.00 0.00 H new ATOM 0 HA ARG A 12 7.182 -10.501 -6.275 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.943 -11.297 -8.000 1.00 0.00 H new ATOM 0 HB3 ARG A 12 6.244 -10.554 -8.909 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.794 -12.185 -7.551 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.310 -13.060 -7.227 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.215 -13.897 -9.328 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.520 -12.332 -10.056 1.00 0.00 H new ATOM 0 HE ARG A 12 8.480 -14.431 -9.509 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.988 -10.965 -10.008 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.648 -10.691 -10.546 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.607 -14.066 -10.200 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.123 -12.438 -10.654 1.00 0.00 H new ATOM 255 N ARG A 13 5.538 -7.939 -7.472 1.00 0.00 N ATOM 256 CA ARG A 13 5.680 -6.565 -7.934 1.00 0.00 C ATOM 257 C ARG A 13 6.255 -5.692 -6.825 1.00 0.00 C ATOM 258 O ARG A 13 7.055 -4.790 -7.075 1.00 0.00 O ATOM 259 CB ARG A 13 4.324 -6.018 -8.383 1.00 0.00 C ATOM 260 CG ARG A 13 3.659 -6.854 -9.464 1.00 0.00 C ATOM 261 CD ARG A 13 4.365 -6.697 -10.801 1.00 0.00 C ATOM 262 NE ARG A 13 3.897 -7.670 -11.786 1.00 0.00 N ATOM 263 CZ ARG A 13 2.756 -7.549 -12.461 1.00 0.00 C ATOM 264 NH1 ARG A 13 1.966 -6.500 -12.263 1.00 0.00 N ATOM 265 NH2 ARG A 13 2.404 -8.479 -13.339 1.00 0.00 N ATOM 0 H ARG A 13 4.576 -8.226 -7.294 1.00 0.00 H new ATOM 0 HA ARG A 13 6.365 -6.550 -8.782 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.661 -5.961 -7.520 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.456 -5.001 -8.752 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.665 -7.903 -9.169 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.615 -6.557 -9.565 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.201 -5.689 -11.181 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.439 -6.813 -10.659 1.00 0.00 H new ATOM 0 HE ARG A 13 4.478 -8.489 -11.967 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.232 -5.781 -11.590 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.093 -6.413 -12.784 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.007 -9.286 -13.497 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.530 -8.387 -13.857 1.00 0.00 H new ATOM 279 N LEU A 14 5.838 -5.979 -5.597 1.00 0.00 N ATOM 280 CA LEU A 14 6.305 -5.234 -4.432 1.00 0.00 C ATOM 281 C LEU A 14 7.779 -5.523 -4.157 1.00 0.00 C ATOM 282 O LEU A 14 8.581 -4.604 -3.993 1.00 0.00 O ATOM 283 CB LEU A 14 5.462 -5.584 -3.204 1.00 0.00 C ATOM 284 CG LEU A 14 4.306 -4.624 -2.918 1.00 0.00 C ATOM 285 CD1 LEU A 14 3.194 -5.338 -2.165 1.00 0.00 C ATOM 286 CD2 LEU A 14 4.797 -3.420 -2.131 1.00 0.00 C ATOM 0 H LEU A 14 5.176 -6.724 -5.381 1.00 0.00 H new ATOM 0 HA LEU A 14 6.197 -4.170 -4.643 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.057 -6.588 -3.334 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.114 -5.614 -2.331 1.00 0.00 H new ATOM 0 HG LEU A 14 3.906 -4.273 -3.869 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.380 -4.640 -1.970 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.823 -6.169 -2.765 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.581 -5.718 -1.219 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.962 -2.747 -1.936 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.223 -3.753 -1.185 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.559 -2.895 -2.707 1.00 0.00 H new ATOM 298 N LEU A 15 8.129 -6.805 -4.106 1.00 0.00 N ATOM 299 CA LEU A 15 9.507 -7.211 -3.851 1.00 0.00 C ATOM 300 C LEU A 15 10.428 -6.748 -4.973 1.00 0.00 C ATOM 301 O LEU A 15 11.568 -6.354 -4.730 1.00 0.00 O ATOM 302 CB LEU A 15 9.594 -8.731 -3.701 1.00 0.00 C ATOM 303 CG LEU A 15 8.600 -9.341 -2.713 1.00 0.00 C ATOM 304 CD1 LEU A 15 8.286 -10.779 -3.092 1.00 0.00 C ATOM 305 CD2 LEU A 15 9.147 -9.268 -1.294 1.00 0.00 C ATOM 0 H LEU A 15 7.478 -7.579 -4.238 1.00 0.00 H new ATOM 0 HA LEU A 15 9.830 -6.741 -2.922 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.438 -9.187 -4.679 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.604 -8.993 -3.385 1.00 0.00 H new ATOM 0 HG LEU A 15 7.675 -8.766 -2.755 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.577 -11.197 -2.378 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.852 -10.805 -4.092 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.203 -11.367 -3.079 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.427 -9.707 -0.603 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.086 -9.819 -1.237 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.320 -8.226 -1.024 1.00 0.00 H new ATOM 317 N GLN A 16 9.930 -6.807 -6.203 1.00 0.00 N ATOM 318 CA GLN A 16 10.713 -6.400 -7.364 1.00 0.00 C ATOM 319 C GLN A 16 10.652 -4.888 -7.579 1.00 0.00 C ATOM 320 O GLN A 16 11.459 -4.331 -8.324 1.00 0.00 O ATOM 321 CB GLN A 16 10.215 -7.120 -8.617 1.00 0.00 C ATOM 322 CG GLN A 16 10.651 -8.575 -8.695 1.00 0.00 C ATOM 323 CD GLN A 16 12.010 -8.741 -9.346 1.00 0.00 C ATOM 324 OE1 GLN A 16 13.030 -8.840 -8.664 1.00 0.00 O ATOM 325 NE2 GLN A 16 12.032 -8.772 -10.674 1.00 0.00 N ATOM 0 H GLN A 16 8.988 -7.132 -6.422 1.00 0.00 H new ATOM 0 HA GLN A 16 11.751 -6.675 -7.175 1.00 0.00 H new ATOM 0 HB2 GLN A 16 9.126 -7.073 -8.645 1.00 0.00 H new ATOM 0 HB3 GLN A 16 10.579 -6.592 -9.498 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.679 -8.997 -7.690 1.00 0.00 H new ATOM 0 HG3 GLN A 16 9.910 -9.143 -9.258 1.00 0.00 H new ATOM 0 HE21 GLN A 16 11.163 -8.686 -11.201 1.00 0.00 H new ATOM 0 HE22 GLN A 16 12.918 -8.881 -11.167 1.00 0.00 H new ATOM 334 N GLU A 17 9.702 -4.224 -6.925 1.00 0.00 N ATOM 335 CA GLU A 17 9.557 -2.778 -7.055 1.00 0.00 C ATOM 336 C GLU A 17 10.820 -2.055 -6.593 1.00 0.00 C ATOM 337 O GLU A 17 11.045 -0.896 -6.942 1.00 0.00 O ATOM 338 CB GLU A 17 8.351 -2.291 -6.246 1.00 0.00 C ATOM 339 CG GLU A 17 7.340 -1.512 -7.071 1.00 0.00 C ATOM 340 CD GLU A 17 5.973 -1.457 -6.417 1.00 0.00 C ATOM 341 OE1 GLU A 17 5.883 -1.734 -5.203 1.00 0.00 O ATOM 342 OE2 GLU A 17 4.990 -1.137 -7.121 1.00 0.00 O ATOM 0 H GLU A 17 9.024 -4.663 -6.302 1.00 0.00 H new ATOM 0 HA GLU A 17 9.398 -2.549 -8.109 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.855 -3.151 -5.796 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.703 -1.662 -5.428 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.707 -0.497 -7.224 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.250 -1.970 -8.056 1.00 0.00 H new ATOM 349 N ARG A 18 11.641 -2.745 -5.807 1.00 0.00 N ATOM 350 CA ARG A 18 12.880 -2.167 -5.298 1.00 0.00 C ATOM 351 C ARG A 18 13.774 -1.685 -6.439 1.00 0.00 C ATOM 352 O ARG A 18 14.593 -0.784 -6.257 1.00 0.00 O ATOM 353 CB ARG A 18 13.632 -3.189 -4.443 1.00 0.00 C ATOM 354 CG ARG A 18 14.135 -4.392 -5.226 1.00 0.00 C ATOM 355 CD ARG A 18 15.413 -4.956 -4.624 1.00 0.00 C ATOM 356 NE ARG A 18 15.311 -6.392 -4.371 1.00 0.00 N ATOM 357 CZ ARG A 18 14.655 -6.919 -3.340 1.00 0.00 C ATOM 358 NH1 ARG A 18 14.042 -6.132 -2.463 1.00 0.00 N ATOM 359 NH2 ARG A 18 14.611 -8.235 -3.184 1.00 0.00 N ATOM 0 H ARG A 18 11.470 -3.705 -5.509 1.00 0.00 H new ATOM 0 HA ARG A 18 12.619 -1.307 -4.681 1.00 0.00 H new ATOM 0 HB2 ARG A 18 14.480 -2.697 -3.967 1.00 0.00 H new ATOM 0 HB3 ARG A 18 12.975 -3.535 -3.645 1.00 0.00 H new ATOM 0 HG2 ARG A 18 13.367 -5.165 -5.240 1.00 0.00 H new ATOM 0 HG3 ARG A 18 14.316 -4.103 -6.261 1.00 0.00 H new ATOM 0 HD2 ARG A 18 16.247 -4.765 -5.299 1.00 0.00 H new ATOM 0 HD3 ARG A 18 15.634 -4.438 -3.691 1.00 0.00 H new ATOM 0 HE ARG A 18 15.770 -7.028 -5.023 1.00 0.00 H new ATOM 0 HH11 ARG A 18 14.073 -5.119 -2.578 1.00 0.00 H new ATOM 0 HH12 ARG A 18 13.540 -6.541 -1.674 1.00 0.00 H new ATOM 0 HH21 ARG A 18 15.080 -8.844 -3.854 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.108 -8.638 -2.394 1.00 0.00 H new ATOM 556 N ASN A 32 5.145 10.908 -0.178 1.00 0.00 N ATOM 557 CA ASN A 32 4.410 12.032 -0.756 1.00 0.00 C ATOM 558 C ASN A 32 3.413 11.571 -1.818 1.00 0.00 C ATOM 559 O ASN A 32 2.251 11.978 -1.803 1.00 0.00 O ATOM 560 CB ASN A 32 5.383 13.047 -1.363 1.00 0.00 C ATOM 561 CG ASN A 32 6.455 12.389 -2.209 1.00 0.00 C ATOM 562 OD1 ASN A 32 6.309 12.480 -3.526 1.00 0.00 O flip ATOM 563 ND2 ASN A 32 7.405 11.807 -1.686 1.00 0.00 N flip ATOM 0 HA ASN A 32 3.848 12.504 0.050 1.00 0.00 H new ATOM 0 HB2 ASN A 32 4.827 13.757 -1.975 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.855 13.617 -0.563 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.478 11.761 -0.670 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.119 11.371 -2.269 1.00 0.00 H new ATOM 570 N GLN A 33 3.866 10.725 -2.738 1.00 0.00 N ATOM 571 CA GLN A 33 2.998 10.224 -3.798 1.00 0.00 C ATOM 572 C GLN A 33 1.945 9.275 -3.241 1.00 0.00 C ATOM 573 O GLN A 33 0.869 9.123 -3.820 1.00 0.00 O ATOM 574 CB GLN A 33 3.808 9.521 -4.885 1.00 0.00 C ATOM 575 CG GLN A 33 5.089 10.244 -5.265 1.00 0.00 C ATOM 576 CD GLN A 33 4.833 11.616 -5.858 1.00 0.00 C ATOM 577 OE1 GLN A 33 3.864 12.287 -5.505 1.00 0.00 O ATOM 578 NE2 GLN A 33 5.705 12.039 -6.766 1.00 0.00 N ATOM 0 H GLN A 33 4.823 10.374 -2.771 1.00 0.00 H new ATOM 0 HA GLN A 33 2.494 11.083 -4.240 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.057 8.516 -4.545 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.187 9.412 -5.774 1.00 0.00 H new ATOM 0 HG2 GLN A 33 5.719 10.346 -4.382 1.00 0.00 H new ATOM 0 HG3 GLN A 33 5.643 9.640 -5.983 1.00 0.00 H new ATOM 0 HE21 GLN A 33 6.494 11.449 -7.029 1.00 0.00 H new ATOM 0 HE22 GLN A 33 5.585 12.954 -7.201 1.00 0.00 H new ATOM 587 N ALA A 34 2.242 8.663 -2.101 1.00 0.00 N ATOM 588 CA ALA A 34 1.298 7.763 -1.463 1.00 0.00 C ATOM 589 C ALA A 34 0.090 8.565 -1.021 1.00 0.00 C ATOM 590 O ALA A 34 -1.036 8.293 -1.433 1.00 0.00 O ATOM 591 CB ALA A 34 1.942 7.055 -0.280 1.00 0.00 C ATOM 0 H ALA A 34 3.126 8.775 -1.604 1.00 0.00 H new ATOM 0 HA ALA A 34 0.987 6.994 -2.171 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.216 6.386 0.183 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.800 6.478 -0.625 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.272 7.794 0.451 1.00 0.00 H new ATOM 597 N LEU A 35 0.349 9.586 -0.211 1.00 0.00 N ATOM 598 CA LEU A 35 -0.700 10.472 0.261 1.00 0.00 C ATOM 599 C LEU A 35 -1.288 11.240 -0.917 1.00 0.00 C ATOM 600 O LEU A 35 -2.471 11.581 -0.928 1.00 0.00 O ATOM 601 CB LEU A 35 -0.142 11.452 1.298 1.00 0.00 C ATOM 602 CG LEU A 35 0.701 10.814 2.404 1.00 0.00 C ATOM 603 CD1 LEU A 35 1.896 11.693 2.741 1.00 0.00 C ATOM 604 CD2 LEU A 35 -0.146 10.567 3.643 1.00 0.00 C ATOM 0 H LEU A 35 1.281 9.818 0.131 1.00 0.00 H new ATOM 0 HA LEU A 35 -1.483 9.877 0.731 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.465 12.196 0.782 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.975 11.984 1.758 1.00 0.00 H new ATOM 0 HG LEU A 35 1.072 9.855 2.043 1.00 0.00 H new ATOM 0 HD11 LEU A 35 2.483 11.222 3.530 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.516 11.820 1.854 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.546 12.668 3.082 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.469 10.113 4.420 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.546 11.514 4.005 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.969 9.897 3.394 1.00 0.00 H new ATOM 616 N LEU A 36 -0.437 11.516 -1.903 1.00 0.00 N ATOM 617 CA LEU A 36 -0.843 12.254 -3.090 1.00 0.00 C ATOM 618 C LEU A 36 -1.990 11.565 -3.831 1.00 0.00 C ATOM 619 O LEU A 36 -2.917 12.231 -4.290 1.00 0.00 O ATOM 620 CB LEU A 36 0.347 12.465 -4.033 1.00 0.00 C ATOM 621 CG LEU A 36 0.046 13.312 -5.272 1.00 0.00 C ATOM 622 CD1 LEU A 36 0.486 14.752 -5.054 1.00 0.00 C ATOM 623 CD2 LEU A 36 0.727 12.727 -6.500 1.00 0.00 C ATOM 0 H LEU A 36 0.544 11.236 -1.900 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.205 13.226 -2.753 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.155 12.938 -3.475 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.712 11.490 -4.357 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.031 13.302 -5.440 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.264 15.339 -5.945 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.049 15.171 -4.201 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.558 14.779 -4.859 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.501 13.344 -7.370 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.805 12.704 -6.342 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.364 11.713 -6.669 1.00 0.00 H new ATOM 635 N ARG A 37 -1.919 10.243 -3.992 1.00 0.00 N ATOM 636 CA ARG A 37 -2.960 9.526 -4.724 1.00 0.00 C ATOM 637 C ARG A 37 -3.897 8.733 -3.820 1.00 0.00 C ATOM 638 O ARG A 37 -4.982 8.359 -4.255 1.00 0.00 O ATOM 639 CB ARG A 37 -2.327 8.590 -5.755 1.00 0.00 C ATOM 640 CG ARG A 37 -3.311 8.075 -6.795 1.00 0.00 C ATOM 641 CD ARG A 37 -2.789 6.828 -7.492 1.00 0.00 C ATOM 642 NE ARG A 37 -2.611 7.038 -8.927 1.00 0.00 N ATOM 643 CZ ARG A 37 -2.380 6.058 -9.798 1.00 0.00 C ATOM 644 NH1 ARG A 37 -2.298 4.799 -9.383 1.00 0.00 N ATOM 645 NH2 ARG A 37 -2.230 6.336 -11.086 1.00 0.00 N ATOM 0 H ARG A 37 -1.166 9.657 -3.632 1.00 0.00 H new ATOM 0 HA ARG A 37 -3.565 10.284 -5.221 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.517 9.115 -6.262 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.881 7.741 -5.237 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -4.264 7.852 -6.316 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.500 8.853 -7.534 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.838 6.535 -7.048 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -3.484 6.004 -7.329 1.00 0.00 H new ATOM 0 HE ARG A 37 -2.667 7.992 -9.283 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.412 4.580 -8.393 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.121 4.051 -10.054 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.292 7.301 -11.410 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.053 5.585 -11.753 1.00 0.00 H new ATOM 659 N ILE A 38 -3.513 8.476 -2.572 1.00 0.00 N ATOM 660 CA ILE A 38 -4.397 7.722 -1.683 1.00 0.00 C ATOM 661 C ILE A 38 -5.557 8.582 -1.193 1.00 0.00 C ATOM 662 O ILE A 38 -6.715 8.194 -1.307 1.00 0.00 O ATOM 663 CB ILE A 38 -3.663 7.134 -0.460 1.00 0.00 C ATOM 664 CG1 ILE A 38 -4.650 6.366 0.421 1.00 0.00 C ATOM 665 CG2 ILE A 38 -2.989 8.230 0.341 1.00 0.00 C ATOM 666 CD1 ILE A 38 -4.317 4.897 0.569 1.00 0.00 C ATOM 0 H ILE A 38 -2.626 8.767 -2.162 1.00 0.00 H new ATOM 0 HA ILE A 38 -4.775 6.895 -2.283 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.893 6.449 -0.815 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -4.675 6.825 1.409 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -5.651 6.462 -0.000 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -2.478 7.792 1.198 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.265 8.747 -0.288 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -3.739 8.940 0.690 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -5.060 4.418 1.207 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.321 4.422 -0.412 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -3.330 4.791 1.019 1.00 0.00 H new ATOM 678 N LEU A 39 -5.241 9.755 -0.668 1.00 0.00 N ATOM 679 CA LEU A 39 -6.268 10.663 -0.182 1.00 0.00 C ATOM 680 C LEU A 39 -7.103 11.178 -1.345 1.00 0.00 C ATOM 681 O LEU A 39 -8.195 11.705 -1.154 1.00 0.00 O ATOM 682 CB LEU A 39 -5.634 11.840 0.565 1.00 0.00 C ATOM 683 CG LEU A 39 -5.497 11.651 2.077 1.00 0.00 C ATOM 684 CD1 LEU A 39 -6.864 11.468 2.721 1.00 0.00 C ATOM 685 CD2 LEU A 39 -4.595 10.466 2.381 1.00 0.00 C ATOM 0 H LEU A 39 -4.286 10.100 -0.568 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.913 10.118 0.507 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.645 12.025 0.147 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.231 12.733 0.379 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.042 12.547 2.499 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -6.745 11.335 3.796 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -7.477 12.349 2.530 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -7.350 10.589 2.299 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -4.507 10.344 3.460 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -5.023 9.562 1.947 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -3.608 10.641 1.954 1.00 0.00 H new ATOM 697 N LYS A 40 -6.557 11.044 -2.552 1.00 0.00 N ATOM 698 CA LYS A 40 -7.223 11.516 -3.757 1.00 0.00 C ATOM 699 C LYS A 40 -7.982 10.391 -4.452 1.00 0.00 C ATOM 700 O LYS A 40 -9.066 10.604 -4.993 1.00 0.00 O ATOM 701 CB LYS A 40 -6.185 12.119 -4.705 1.00 0.00 C ATOM 702 CG LYS A 40 -5.704 13.517 -4.318 1.00 0.00 C ATOM 703 CD LYS A 40 -5.612 13.730 -2.806 1.00 0.00 C ATOM 704 CE LYS A 40 -4.190 13.563 -2.298 1.00 0.00 C ATOM 705 NZ LYS A 40 -3.230 14.434 -3.031 1.00 0.00 N ATOM 0 H LYS A 40 -5.649 10.609 -2.718 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.950 12.277 -3.475 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.324 11.453 -4.750 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.609 12.160 -5.708 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -4.724 13.692 -4.763 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.383 14.257 -4.741 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.972 14.728 -2.557 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.265 13.020 -2.299 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.155 13.799 -1.235 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.887 12.521 -2.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.463 14.721 -2.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -2.831 13.910 -3.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.725 15.280 -3.379 1.00 0.00 H new ATOM 719 N GLU A 41 -7.415 9.191 -4.418 1.00 0.00 N ATOM 720 CA GLU A 41 -8.060 8.035 -5.035 1.00 0.00 C ATOM 721 C GLU A 41 -8.932 7.304 -4.021 1.00 0.00 C ATOM 722 O GLU A 41 -9.604 6.327 -4.351 1.00 0.00 O ATOM 723 CB GLU A 41 -7.016 7.088 -5.633 1.00 0.00 C ATOM 724 CG GLU A 41 -6.330 6.200 -4.606 1.00 0.00 C ATOM 725 CD GLU A 41 -6.836 4.771 -4.638 1.00 0.00 C ATOM 726 OE1 GLU A 41 -7.206 4.297 -5.733 1.00 0.00 O ATOM 727 OE2 GLU A 41 -6.861 4.126 -3.569 1.00 0.00 O ATOM 0 H GLU A 41 -6.518 8.992 -3.974 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.699 8.390 -5.843 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.497 6.457 -6.380 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.260 7.677 -6.152 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.255 6.205 -4.787 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -6.487 6.615 -3.610 1.00 0.00 H new ATOM 734 N THR A 42 -8.923 7.795 -2.790 1.00 0.00 N ATOM 735 CA THR A 42 -9.714 7.209 -1.725 1.00 0.00 C ATOM 736 C THR A 42 -10.391 8.301 -0.894 1.00 0.00 C ATOM 737 O THR A 42 -10.994 8.021 0.140 1.00 0.00 O ATOM 738 CB THR A 42 -8.825 6.333 -0.839 1.00 0.00 C ATOM 739 OG1 THR A 42 -8.292 5.251 -1.583 1.00 0.00 O ATOM 740 CG2 THR A 42 -9.545 5.752 0.356 1.00 0.00 C ATOM 0 H THR A 42 -8.371 8.604 -2.506 1.00 0.00 H new ATOM 0 HA THR A 42 -10.493 6.588 -2.167 1.00 0.00 H new ATOM 0 HB THR A 42 -8.039 6.997 -0.478 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.554 5.571 -2.143 1.00 0.00 H new ATOM 0 HG21 THR A 42 -8.853 5.143 0.937 1.00 0.00 H new ATOM 0 HG22 THR A 42 -9.928 6.561 0.979 1.00 0.00 H new ATOM 0 HG23 THR A 42 -10.375 5.133 0.015 1.00 0.00 H new ATOM 748 N GLU A 43 -10.290 9.553 -1.360 1.00 0.00 N ATOM 749 CA GLU A 43 -10.894 10.690 -0.665 1.00 0.00 C ATOM 750 C GLU A 43 -12.273 10.339 -0.123 1.00 0.00 C ATOM 751 O GLU A 43 -12.501 10.366 1.086 1.00 0.00 O ATOM 752 CB GLU A 43 -11.006 11.903 -1.598 1.00 0.00 C ATOM 753 CG GLU A 43 -11.442 11.562 -3.017 1.00 0.00 C ATOM 754 CD GLU A 43 -10.845 12.495 -4.053 1.00 0.00 C ATOM 755 OE1 GLU A 43 -9.930 13.268 -3.700 1.00 0.00 O ATOM 756 OE2 GLU A 43 -11.291 12.450 -5.219 1.00 0.00 O ATOM 0 H GLU A 43 -9.795 9.801 -2.216 1.00 0.00 H new ATOM 0 HA GLU A 43 -10.242 10.940 0.172 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -11.717 12.611 -1.172 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -10.040 12.407 -1.638 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -11.150 10.537 -3.246 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -12.529 11.605 -3.079 1.00 0.00 H new ATOM 763 N PHE A 44 -13.193 10.015 -1.024 1.00 0.00 N ATOM 764 CA PHE A 44 -14.551 9.666 -0.635 1.00 0.00 C ATOM 765 C PHE A 44 -14.720 8.156 -0.490 1.00 0.00 C ATOM 766 O PHE A 44 -15.627 7.691 0.199 1.00 0.00 O ATOM 767 CB PHE A 44 -15.548 10.202 -1.664 1.00 0.00 C ATOM 768 CG PHE A 44 -15.855 11.663 -1.496 1.00 0.00 C ATOM 769 CD1 PHE A 44 -16.839 12.081 -0.614 1.00 0.00 C ATOM 770 CD2 PHE A 44 -15.159 12.619 -2.219 1.00 0.00 C ATOM 771 CE1 PHE A 44 -17.122 13.424 -0.456 1.00 0.00 C ATOM 772 CE2 PHE A 44 -15.439 13.963 -2.066 1.00 0.00 C ATOM 773 CZ PHE A 44 -16.422 14.366 -1.183 1.00 0.00 C ATOM 0 H PHE A 44 -13.022 9.987 -2.029 1.00 0.00 H new ATOM 0 HA PHE A 44 -14.747 10.124 0.335 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -15.150 10.035 -2.665 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -16.475 9.633 -1.591 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -17.391 11.348 -0.044 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -14.389 12.310 -2.910 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -17.890 13.737 0.236 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -14.890 14.698 -2.636 1.00 0.00 H new ATOM 0 HZ PHE A 44 -16.643 15.416 -1.062 1.00 0.00 H new ATOM 783 N LYS A 45 -13.858 7.392 -1.158 1.00 0.00 N ATOM 784 CA LYS A 45 -13.939 5.934 -1.112 1.00 0.00 C ATOM 785 C LYS A 45 -13.955 5.393 0.321 1.00 0.00 C ATOM 786 O LYS A 45 -14.884 4.692 0.713 1.00 0.00 O ATOM 787 CB LYS A 45 -12.772 5.315 -1.885 1.00 0.00 C ATOM 788 CG LYS A 45 -12.598 5.880 -3.287 1.00 0.00 C ATOM 789 CD LYS A 45 -13.893 5.814 -4.082 1.00 0.00 C ATOM 790 CE LYS A 45 -13.796 6.611 -5.372 1.00 0.00 C ATOM 791 NZ LYS A 45 -15.065 6.565 -6.151 1.00 0.00 N ATOM 0 H LYS A 45 -13.099 7.756 -1.735 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.883 5.653 -1.579 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -11.851 5.472 -1.323 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -12.924 4.238 -1.953 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -12.262 6.915 -3.224 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -11.820 5.324 -3.810 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -14.127 4.775 -4.312 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -14.713 6.199 -3.476 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -13.550 7.647 -5.141 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -12.982 6.218 -5.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -14.957 7.121 -7.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -15.288 5.579 -6.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -15.838 6.963 -5.580 1.00 0.00 H new ATOM 805 N LYS A 46 -12.909 5.689 1.085 1.00 0.00 N ATOM 806 CA LYS A 46 -12.800 5.191 2.458 1.00 0.00 C ATOM 807 C LYS A 46 -13.869 5.767 3.389 1.00 0.00 C ATOM 808 O LYS A 46 -14.549 5.020 4.092 1.00 0.00 O ATOM 809 CB LYS A 46 -11.409 5.487 3.027 1.00 0.00 C ATOM 810 CG LYS A 46 -11.104 6.970 3.163 1.00 0.00 C ATOM 811 CD LYS A 46 -9.638 7.212 3.491 1.00 0.00 C ATOM 812 CE LYS A 46 -9.457 7.711 4.915 1.00 0.00 C ATOM 813 NZ LYS A 46 -9.791 6.661 5.918 1.00 0.00 N ATOM 0 H LYS A 46 -12.126 6.268 0.782 1.00 0.00 H new ATOM 0 HA LYS A 46 -12.960 4.114 2.408 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -11.319 5.016 4.006 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -10.658 5.029 2.383 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -11.359 7.481 2.235 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -11.729 7.400 3.946 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.077 6.287 3.355 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.224 7.941 2.794 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -8.426 8.035 5.058 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -10.091 8.583 5.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -10.496 7.031 6.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -10.179 5.827 5.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.931 6.390 6.437 1.00 0.00 H new ATOM 827 N ILE A 47 -13.998 7.089 3.421 1.00 0.00 N ATOM 828 CA ILE A 47 -14.964 7.744 4.303 1.00 0.00 C ATOM 829 C ILE A 47 -16.362 7.152 4.170 1.00 0.00 C ATOM 830 O ILE A 47 -16.935 6.681 5.153 1.00 0.00 O ATOM 831 CB ILE A 47 -15.027 9.265 4.064 1.00 0.00 C ATOM 832 CG1 ILE A 47 -15.118 9.580 2.571 1.00 0.00 C ATOM 833 CG2 ILE A 47 -13.810 9.940 4.677 1.00 0.00 C ATOM 834 CD1 ILE A 47 -16.497 10.023 2.131 1.00 0.00 C ATOM 0 H ILE A 47 -13.448 7.729 2.848 1.00 0.00 H new ATOM 0 HA ILE A 47 -14.607 7.563 5.317 1.00 0.00 H new ATOM 0 HB ILE A 47 -15.925 9.652 4.545 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -14.399 10.362 2.328 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -14.831 8.695 2.003 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -13.864 11.015 4.503 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -13.788 9.747 5.750 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -12.904 9.543 4.219 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -16.489 10.230 1.061 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -17.218 9.233 2.342 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -16.779 10.926 2.673 1.00 0.00 H new ATOM 846 N LYS A 48 -16.916 7.173 2.962 1.00 0.00 N ATOM 847 CA LYS A 48 -18.249 6.629 2.739 1.00 0.00 C ATOM 848 C LYS A 48 -18.319 5.189 3.232 1.00 0.00 C ATOM 849 O LYS A 48 -19.352 4.740 3.728 1.00 0.00 O ATOM 850 CB LYS A 48 -18.620 6.702 1.256 1.00 0.00 C ATOM 851 CG LYS A 48 -17.701 5.894 0.356 1.00 0.00 C ATOM 852 CD LYS A 48 -18.350 4.590 -0.079 1.00 0.00 C ATOM 853 CE LYS A 48 -19.449 4.829 -1.102 1.00 0.00 C ATOM 854 NZ LYS A 48 -19.748 3.603 -1.894 1.00 0.00 N ATOM 0 H LYS A 48 -16.467 7.557 2.130 1.00 0.00 H new ATOM 0 HA LYS A 48 -18.965 7.228 3.302 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -19.643 6.347 1.129 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -18.602 7.744 0.937 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -17.442 6.483 -0.524 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -16.771 5.680 0.882 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -17.594 3.930 -0.503 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -18.765 4.081 0.791 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -20.353 5.161 -0.592 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -19.150 5.632 -1.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -20.502 3.808 -2.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -18.892 3.300 -2.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -20.059 2.844 -1.255 1.00 0.00 H new ATOM 868 N VAL A 49 -17.210 4.470 3.091 1.00 0.00 N ATOM 869 CA VAL A 49 -17.143 3.078 3.522 1.00 0.00 C ATOM 870 C VAL A 49 -17.052 2.975 5.041 1.00 0.00 C ATOM 871 O VAL A 49 -17.669 2.102 5.652 1.00 0.00 O ATOM 872 CB VAL A 49 -15.944 2.345 2.885 1.00 0.00 C ATOM 873 CG1 VAL A 49 -15.836 0.917 3.405 1.00 0.00 C ATOM 874 CG2 VAL A 49 -16.061 2.356 1.367 1.00 0.00 C ATOM 0 H VAL A 49 -16.347 4.828 2.682 1.00 0.00 H new ATOM 0 HA VAL A 49 -18.063 2.599 3.187 1.00 0.00 H new ATOM 0 HB VAL A 49 -15.034 2.874 3.167 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -14.983 0.424 2.940 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -15.700 0.933 4.486 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -16.748 0.371 3.162 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -15.208 1.835 0.933 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -16.982 1.855 1.069 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -16.077 3.386 1.011 1.00 0.00 H new ATOM 884 N LEU A 50 -16.278 3.869 5.648 1.00 0.00 N ATOM 885 CA LEU A 50 -16.114 3.872 7.097 1.00 0.00 C ATOM 886 C LEU A 50 -17.440 4.163 7.790 1.00 0.00 C ATOM 887 O LEU A 50 -17.691 3.691 8.898 1.00 0.00 O ATOM 888 CB LEU A 50 -15.066 4.904 7.510 1.00 0.00 C ATOM 889 CG LEU A 50 -13.672 4.666 6.932 1.00 0.00 C ATOM 890 CD1 LEU A 50 -12.938 5.985 6.745 1.00 0.00 C ATOM 891 CD2 LEU A 50 -12.877 3.732 7.830 1.00 0.00 C ATOM 0 H LEU A 50 -15.756 4.598 5.161 1.00 0.00 H new ATOM 0 HA LEU A 50 -15.775 2.883 7.404 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -15.408 5.892 7.202 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -14.996 4.915 8.598 1.00 0.00 H new ATOM 0 HG LEU A 50 -13.779 4.194 5.955 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -11.947 5.795 6.332 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -13.500 6.620 6.061 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -12.840 6.487 7.708 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -11.887 3.573 7.404 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -12.779 4.176 8.821 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -13.395 2.776 7.910 1.00 0.00 H new ATOM 903 N GLY A 51 -18.291 4.934 7.121 1.00 0.00 N ATOM 904 CA GLY A 51 -19.587 5.265 7.680 1.00 0.00 C ATOM 905 C GLY A 51 -20.701 4.470 7.031 1.00 0.00 C ATOM 906 O GLY A 51 -21.850 4.910 6.990 1.00 0.00 O ATOM 0 H GLY A 51 -18.106 5.335 6.202 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -19.580 5.071 8.753 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -19.777 6.330 7.550 1.00 0.00 H new ATOM 910 N SER A 52 -20.355 3.293 6.518 1.00 0.00 N ATOM 911 CA SER A 52 -21.323 2.427 5.861 1.00 0.00 C ATOM 912 C SER A 52 -22.251 1.773 6.881 1.00 0.00 C ATOM 913 O SER A 52 -23.471 1.913 6.806 1.00 0.00 O ATOM 914 CB SER A 52 -20.604 1.351 5.046 1.00 0.00 C ATOM 915 OG SER A 52 -21.526 0.555 4.323 1.00 0.00 O ATOM 0 H SER A 52 -19.407 2.918 6.546 1.00 0.00 H new ATOM 0 HA SER A 52 -21.925 3.040 5.191 1.00 0.00 H new ATOM 0 HB2 SER A 52 -19.905 1.821 4.354 1.00 0.00 H new ATOM 0 HB3 SER A 52 -20.017 0.718 5.712 1.00 0.00 H new ATOM 0 HG SER A 52 -21.040 -0.124 3.809 1.00 0.00 H new