USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 381 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 138:sc= -0.0194 (180deg=-0.289) USER MOD Single : A 15 GLN : amide:sc= -1.39 K(o=-1.4,f=-6.1!) USER MOD Single : A 19 GLN : amide:sc= -0.0831 K(o=-0.083,f=-1) USER MOD Single : A 20 TYR OH : rot 110:sc= -0.704 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.31 X(o=-0.31,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.248 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 GLN : amide:sc= -0.233 K(o=-0.23,f=-2.4!) USER MOD Single : A 61 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0887) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 51:sc= 1.2 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 70 LYS NZ :NH3+ 159:sc= -0.127 (180deg=-0.54) USER MOD ----------------------------------------------------------------- ATOM 163 N ARG A 11 -4.448 -6.776 -0.048 1.00 0.00 N ATOM 164 CA ARG A 11 -5.350 -5.887 -0.770 1.00 0.00 C ATOM 165 C ARG A 11 -5.492 -4.550 -0.050 1.00 0.00 C ATOM 166 O ARG A 11 -5.699 -3.514 -0.683 1.00 0.00 O ATOM 167 CB ARG A 11 -6.722 -6.542 -0.931 1.00 0.00 C ATOM 168 CG ARG A 11 -7.540 -5.967 -2.077 1.00 0.00 C ATOM 169 CD ARG A 11 -8.263 -7.059 -2.849 1.00 0.00 C ATOM 170 NE ARG A 11 -9.502 -6.574 -3.452 1.00 0.00 N ATOM 171 CZ ARG A 11 -10.640 -6.411 -2.780 1.00 0.00 C ATOM 172 NH1 ARG A 11 -10.699 -6.689 -1.484 1.00 0.00 N ATOM 173 NH2 ARG A 11 -11.721 -5.967 -3.407 1.00 0.00 N ATOM 0 HA ARG A 11 -4.925 -5.702 -1.756 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.588 -7.612 -1.092 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.282 -6.427 -0.003 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.267 -5.255 -1.685 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.885 -5.416 -2.752 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.608 -7.446 -3.629 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.487 -7.889 -2.179 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.495 -6.347 -4.446 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.870 -7.030 -0.997 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.573 -6.562 -0.974 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.680 -5.751 -4.403 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.593 -5.842 -2.893 1.00 0.00 H new ATOM 187 N LYS A 12 -5.380 -4.577 1.275 1.00 0.00 N ATOM 188 CA LYS A 12 -5.497 -3.363 2.076 1.00 0.00 C ATOM 189 C LYS A 12 -4.489 -2.313 1.624 1.00 0.00 C ATOM 190 O LYS A 12 -4.794 -1.122 1.588 1.00 0.00 O ATOM 191 CB LYS A 12 -5.287 -3.676 3.558 1.00 0.00 C ATOM 192 CG LYS A 12 -6.559 -4.089 4.279 1.00 0.00 C ATOM 193 CD LYS A 12 -6.892 -5.552 4.030 1.00 0.00 C ATOM 194 CE LYS A 12 -8.060 -5.704 3.069 1.00 0.00 C ATOM 195 NZ LYS A 12 -8.766 -7.002 3.255 1.00 0.00 N ATOM 0 H LYS A 12 -5.209 -5.425 1.816 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.502 -2.965 1.935 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.551 -4.475 3.651 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.869 -2.798 4.050 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.443 -3.918 5.349 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.387 -3.464 3.944 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.018 -6.061 3.624 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.133 -6.037 4.976 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.762 -4.884 3.218 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.698 -5.631 2.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.556 -7.067 2.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.103 -7.785 3.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.134 -7.061 4.226 1.00 0.00 H new ATOM 209 N LEU A 13 -3.287 -2.761 1.277 1.00 0.00 N ATOM 210 CA LEU A 13 -2.237 -1.855 0.827 1.00 0.00 C ATOM 211 C LEU A 13 -2.706 -1.041 -0.375 1.00 0.00 C ATOM 212 O LEU A 13 -2.401 0.146 -0.492 1.00 0.00 O ATOM 213 CB LEU A 13 -0.974 -2.641 0.467 1.00 0.00 C ATOM 214 CG LEU A 13 0.341 -1.964 0.854 1.00 0.00 C ATOM 215 CD1 LEU A 13 0.440 -0.587 0.217 1.00 0.00 C ATOM 216 CD2 LEU A 13 0.463 -1.863 2.367 1.00 0.00 C ATOM 0 H LEU A 13 -3.016 -3.744 1.299 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.006 -1.169 1.642 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.020 -3.616 0.953 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.970 -2.821 -0.608 1.00 0.00 H new ATOM 0 HG LEU A 13 1.165 -2.574 0.482 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.382 -0.120 0.504 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.398 -0.684 -0.868 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.390 0.032 0.558 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.405 -1.379 2.625 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.367 -1.276 2.761 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.438 -2.862 2.802 1.00 0.00 H new ATOM 228 N LYS A 14 -3.454 -1.688 -1.263 1.00 0.00 N ATOM 229 CA LYS A 14 -3.972 -1.025 -2.454 1.00 0.00 C ATOM 230 C LYS A 14 -5.136 -0.106 -2.098 1.00 0.00 C ATOM 231 O LYS A 14 -5.156 1.063 -2.483 1.00 0.00 O ATOM 232 CB LYS A 14 -4.421 -2.061 -3.486 1.00 0.00 C ATOM 233 CG LYS A 14 -4.555 -1.501 -4.893 1.00 0.00 C ATOM 234 CD LYS A 14 -5.524 -2.322 -5.730 1.00 0.00 C ATOM 235 CE LYS A 14 -6.962 -2.123 -5.277 1.00 0.00 C ATOM 236 NZ LYS A 14 -7.508 -3.338 -4.610 1.00 0.00 N ATOM 0 H LYS A 14 -3.715 -2.671 -1.180 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.172 -0.421 -2.882 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.705 -2.883 -3.498 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.380 -2.477 -3.177 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.900 -0.468 -4.843 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.577 -1.487 -5.375 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.430 -2.040 -6.779 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.262 -3.378 -5.660 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.013 -1.278 -4.590 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.582 -1.872 -6.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.057 -3.057 -3.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.125 -3.850 -5.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.724 -3.956 -4.318 1.00 0.00 H new ATOM 250 N GLN A 15 -6.104 -0.645 -1.362 1.00 0.00 N ATOM 251 CA GLN A 15 -7.277 0.122 -0.952 1.00 0.00 C ATOM 252 C GLN A 15 -6.881 1.309 -0.079 1.00 0.00 C ATOM 253 O GLN A 15 -7.374 2.421 -0.266 1.00 0.00 O ATOM 254 CB GLN A 15 -8.257 -0.777 -0.194 1.00 0.00 C ATOM 255 CG GLN A 15 -9.619 -0.140 0.028 1.00 0.00 C ATOM 256 CD GLN A 15 -10.623 -0.524 -1.041 1.00 0.00 C ATOM 257 OE1 GLN A 15 -10.502 -0.118 -2.197 1.00 0.00 O ATOM 258 NE2 GLN A 15 -11.623 -1.310 -0.659 1.00 0.00 N ATOM 0 H GLN A 15 -6.099 -1.612 -1.037 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.760 0.504 -1.851 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.386 -1.707 -0.747 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.825 -1.038 0.772 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -10.001 -0.439 1.004 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.510 0.944 0.046 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -11.684 -1.623 0.310 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -12.330 -1.601 -1.334 1.00 0.00 H new ATOM 267 N ARG A 16 -5.990 1.065 0.875 1.00 0.00 N ATOM 268 CA ARG A 16 -5.530 2.116 1.775 1.00 0.00 C ATOM 269 C ARG A 16 -4.762 3.189 1.008 1.00 0.00 C ATOM 270 O ARG A 16 -4.945 4.385 1.239 1.00 0.00 O ATOM 271 CB ARG A 16 -4.647 1.523 2.877 1.00 0.00 C ATOM 272 CG ARG A 16 -4.738 2.271 4.198 1.00 0.00 C ATOM 273 CD ARG A 16 -5.374 1.416 5.282 1.00 0.00 C ATOM 274 NE ARG A 16 -4.468 0.375 5.762 1.00 0.00 N ATOM 275 CZ ARG A 16 -4.867 -0.707 6.428 1.00 0.00 C ATOM 276 NH1 ARG A 16 -6.153 -0.895 6.693 1.00 0.00 N ATOM 277 NH2 ARG A 16 -3.976 -1.604 6.829 1.00 0.00 N ATOM 0 H ARG A 16 -5.572 0.150 1.045 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.404 2.579 2.233 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.930 0.483 3.038 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.610 1.523 2.540 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.740 2.577 4.513 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.322 3.181 4.062 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.671 2.051 6.117 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.282 0.955 4.894 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.471 0.483 5.576 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.843 -0.209 6.386 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.452 -1.726 7.203 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.986 -1.465 6.627 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.281 -2.433 7.339 1.00 0.00 H new ATOM 291 N VAL A 17 -3.902 2.753 0.093 1.00 0.00 N ATOM 292 CA VAL A 17 -3.107 3.676 -0.708 1.00 0.00 C ATOM 293 C VAL A 17 -3.995 4.501 -1.638 1.00 0.00 C ATOM 294 O VAL A 17 -3.915 5.727 -1.653 1.00 0.00 O ATOM 295 CB VAL A 17 -2.037 2.921 -1.532 1.00 0.00 C ATOM 296 CG1 VAL A 17 -1.544 3.756 -2.707 1.00 0.00 C ATOM 297 CG2 VAL A 17 -0.870 2.522 -0.644 1.00 0.00 C ATOM 0 H VAL A 17 -3.738 1.767 -0.112 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.601 4.352 -0.019 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.502 2.021 -1.934 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.794 3.194 -3.263 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.382 3.991 -3.363 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.103 4.681 -2.336 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.126 1.992 -1.238 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.420 3.415 -0.211 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.226 1.872 0.155 1.00 0.00 H new ATOM 307 N ILE A 18 -4.839 3.826 -2.413 1.00 0.00 N ATOM 308 CA ILE A 18 -5.731 4.515 -3.342 1.00 0.00 C ATOM 309 C ILE A 18 -6.571 5.565 -2.622 1.00 0.00 C ATOM 310 O ILE A 18 -6.846 6.635 -3.166 1.00 0.00 O ATOM 311 CB ILE A 18 -6.664 3.529 -4.075 1.00 0.00 C ATOM 312 CG1 ILE A 18 -7.590 2.821 -3.081 1.00 0.00 C ATOM 313 CG2 ILE A 18 -5.849 2.514 -4.865 1.00 0.00 C ATOM 314 CD1 ILE A 18 -8.612 1.923 -3.743 1.00 0.00 C ATOM 0 H ILE A 18 -4.925 2.810 -2.417 1.00 0.00 H new ATOM 0 HA ILE A 18 -5.096 5.007 -4.079 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.282 4.094 -4.773 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.987 2.227 -2.394 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -8.109 3.570 -2.483 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.522 1.826 -5.376 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.234 3.034 -5.600 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -5.206 1.955 -4.185 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.233 1.454 -2.980 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.240 2.515 -4.409 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.100 1.151 -4.318 1.00 0.00 H new ATOM 326 N GLN A 19 -6.973 5.254 -1.395 1.00 0.00 N ATOM 327 CA GLN A 19 -7.778 6.172 -0.598 1.00 0.00 C ATOM 328 C GLN A 19 -6.942 7.353 -0.114 1.00 0.00 C ATOM 329 O GLN A 19 -7.449 8.466 0.033 1.00 0.00 O ATOM 330 CB GLN A 19 -8.388 5.440 0.600 1.00 0.00 C ATOM 331 CG GLN A 19 -9.629 4.635 0.254 1.00 0.00 C ATOM 332 CD GLN A 19 -10.460 4.291 1.475 1.00 0.00 C ATOM 333 OE1 GLN A 19 -10.564 5.083 2.412 1.00 0.00 O ATOM 334 NE2 GLN A 19 -11.055 3.104 1.471 1.00 0.00 N ATOM 0 H GLN A 19 -6.754 4.373 -0.930 1.00 0.00 H new ATOM 0 HA GLN A 19 -8.580 6.553 -1.230 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.639 4.772 1.027 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.641 6.169 1.370 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.240 5.201 -0.449 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.332 3.715 -0.250 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -10.941 2.479 0.673 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -11.626 2.817 2.266 1.00 0.00 H new ATOM 343 N TYR A 20 -5.661 7.103 0.140 1.00 0.00 N ATOM 344 CA TYR A 20 -4.758 8.145 0.618 1.00 0.00 C ATOM 345 C TYR A 20 -4.393 9.125 -0.495 1.00 0.00 C ATOM 346 O TYR A 20 -4.260 10.325 -0.256 1.00 0.00 O ATOM 347 CB TYR A 20 -3.488 7.520 1.202 1.00 0.00 C ATOM 348 CG TYR A 20 -3.279 7.823 2.670 1.00 0.00 C ATOM 349 CD1 TYR A 20 -3.613 9.065 3.199 1.00 0.00 C ATOM 350 CD2 TYR A 20 -2.747 6.868 3.527 1.00 0.00 C ATOM 351 CE1 TYR A 20 -3.423 9.344 4.539 1.00 0.00 C ATOM 352 CE2 TYR A 20 -2.555 7.140 4.868 1.00 0.00 C ATOM 353 CZ TYR A 20 -2.894 8.379 5.369 1.00 0.00 C ATOM 354 OH TYR A 20 -2.704 8.654 6.704 1.00 0.00 O ATOM 0 H TYR A 20 -5.225 6.188 0.023 1.00 0.00 H new ATOM 0 HA TYR A 20 -5.278 8.701 1.398 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.530 6.439 1.066 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.626 7.879 0.640 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.028 9.824 2.552 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.479 5.897 3.139 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.688 10.314 4.934 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.141 6.386 5.521 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.345 8.140 7.238 1.00 0.00 H new ATOM 364 N LEU A 21 -4.226 8.611 -1.710 1.00 0.00 N ATOM 365 CA LEU A 21 -3.870 9.454 -2.848 1.00 0.00 C ATOM 366 C LEU A 21 -5.060 10.300 -3.289 1.00 0.00 C ATOM 367 O LEU A 21 -4.905 11.471 -3.637 1.00 0.00 O ATOM 368 CB LEU A 21 -3.375 8.603 -4.022 1.00 0.00 C ATOM 369 CG LEU A 21 -2.519 7.390 -3.641 1.00 0.00 C ATOM 370 CD1 LEU A 21 -2.949 6.163 -4.432 1.00 0.00 C ATOM 371 CD2 LEU A 21 -1.043 7.679 -3.867 1.00 0.00 C ATOM 0 H LEU A 21 -4.331 7.621 -1.932 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.065 10.118 -2.531 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.240 8.253 -4.585 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.796 9.239 -4.691 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.669 7.187 -2.581 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.330 5.312 -4.148 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.994 5.939 -4.217 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.831 6.358 -5.498 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.454 6.804 -3.590 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.875 7.911 -4.919 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.741 8.529 -3.255 1.00 0.00 H new ATOM 383 N SER A 22 -6.246 9.700 -3.273 1.00 0.00 N ATOM 384 CA SER A 22 -7.461 10.400 -3.672 1.00 0.00 C ATOM 385 C SER A 22 -7.752 11.568 -2.735 1.00 0.00 C ATOM 386 O SER A 22 -8.306 12.586 -3.149 1.00 0.00 O ATOM 387 CB SER A 22 -8.649 9.436 -3.686 1.00 0.00 C ATOM 388 OG SER A 22 -9.785 10.036 -4.285 1.00 0.00 O ATOM 0 H SER A 22 -6.391 8.731 -2.988 1.00 0.00 H new ATOM 0 HA SER A 22 -7.308 10.794 -4.677 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.381 8.531 -4.232 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.888 9.134 -2.666 1.00 0.00 H new ATOM 0 HG SER A 22 -10.530 9.400 -4.283 1.00 0.00 H new ATOM 394 N SER A 23 -7.374 11.414 -1.470 1.00 0.00 N ATOM 395 CA SER A 23 -7.594 12.456 -0.474 1.00 0.00 C ATOM 396 C SER A 23 -6.487 13.504 -0.529 1.00 0.00 C ATOM 397 O SER A 23 -6.749 14.704 -0.440 1.00 0.00 O ATOM 398 CB SER A 23 -7.667 11.845 0.927 1.00 0.00 C ATOM 399 OG SER A 23 -9.012 11.631 1.321 1.00 0.00 O ATOM 0 H SER A 23 -6.914 10.578 -1.111 1.00 0.00 H new ATOM 0 HA SER A 23 -8.542 12.944 -0.699 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.125 10.899 0.943 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.176 12.506 1.641 1.00 0.00 H new ATOM 0 HG SER A 23 -9.031 11.238 2.219 1.00 0.00 H new ATOM 405 N ASN A 24 -5.250 13.043 -0.676 1.00 0.00 N ATOM 406 CA ASN A 24 -4.102 13.941 -0.744 1.00 0.00 C ATOM 407 C ASN A 24 -2.927 13.269 -1.447 1.00 0.00 C ATOM 408 O ASN A 24 -2.822 12.043 -1.466 1.00 0.00 O ATOM 409 CB ASN A 24 -3.688 14.380 0.661 1.00 0.00 C ATOM 410 CG ASN A 24 -3.465 13.205 1.593 1.00 0.00 C ATOM 411 OD1 ASN A 24 -2.356 12.679 1.693 1.00 0.00 O ATOM 412 ND2 ASN A 24 -4.521 12.786 2.281 1.00 0.00 N ATOM 0 H ASN A 24 -5.016 12.053 -0.750 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.393 14.819 -1.320 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -2.773 14.970 0.599 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -4.458 15.029 1.077 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.432 11.999 2.923 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.421 13.252 2.167 1.00 0.00 H new ATOM 419 N ARG A 25 -2.046 14.080 -2.025 1.00 0.00 N ATOM 420 CA ARG A 25 -0.878 13.564 -2.731 1.00 0.00 C ATOM 421 C ARG A 25 -0.034 12.678 -1.820 1.00 0.00 C ATOM 422 O ARG A 25 0.602 11.728 -2.277 1.00 0.00 O ATOM 423 CB ARG A 25 -0.030 14.719 -3.266 1.00 0.00 C ATOM 424 CG ARG A 25 -0.635 15.408 -4.478 1.00 0.00 C ATOM 425 CD ARG A 25 -1.476 16.608 -4.075 1.00 0.00 C ATOM 426 NE ARG A 25 -0.736 17.532 -3.219 1.00 0.00 N ATOM 427 CZ ARG A 25 -1.311 18.462 -2.460 1.00 0.00 C ATOM 428 NH1 ARG A 25 -2.631 18.593 -2.445 1.00 0.00 N ATOM 429 NH2 ARG A 25 -0.563 19.263 -1.713 1.00 0.00 N ATOM 0 H ARG A 25 -2.119 15.097 -2.018 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.229 12.960 -3.568 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.110 15.454 -2.473 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.958 14.342 -3.529 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.161 15.729 -5.150 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.252 14.699 -5.030 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.812 17.132 -4.970 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.369 16.266 -3.552 1.00 0.00 H new ATOM 0 HE ARG A 25 0.281 17.460 -3.202 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.211 17.979 -3.017 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.066 19.308 -1.861 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.452 19.166 -1.720 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.003 19.976 -1.131 1.00 0.00 H new ATOM 520 N ASP A 31 6.980 8.232 -4.020 1.00 0.00 N ATOM 521 CA ASP A 31 7.380 7.069 -4.803 1.00 0.00 C ATOM 522 C ASP A 31 7.056 5.776 -4.061 1.00 0.00 C ATOM 523 O ASP A 31 6.451 5.798 -2.989 1.00 0.00 O ATOM 524 CB ASP A 31 8.877 7.132 -5.120 1.00 0.00 C ATOM 525 CG ASP A 31 9.147 7.284 -6.604 1.00 0.00 C ATOM 526 OD1 ASP A 31 8.856 6.335 -7.362 1.00 0.00 O ATOM 527 OD2 ASP A 31 9.651 8.354 -7.009 1.00 0.00 O ATOM 0 HA ASP A 31 6.818 7.079 -5.737 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.324 7.969 -4.584 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.361 6.226 -4.756 1.00 0.00 H new ATOM 532 N THR A 32 7.463 4.650 -4.638 1.00 0.00 N ATOM 533 CA THR A 32 7.217 3.347 -4.032 1.00 0.00 C ATOM 534 C THR A 32 7.896 3.243 -2.670 1.00 0.00 C ATOM 535 O THR A 32 7.244 2.983 -1.659 1.00 0.00 O ATOM 536 CB THR A 32 7.717 2.231 -4.950 1.00 0.00 C ATOM 537 OG1 THR A 32 9.119 2.324 -5.135 1.00 0.00 O ATOM 538 CG2 THR A 32 7.071 2.247 -6.319 1.00 0.00 C ATOM 0 H THR A 32 7.965 4.614 -5.525 1.00 0.00 H new ATOM 0 HA THR A 32 6.142 3.238 -3.891 1.00 0.00 H new ATOM 0 HB THR A 32 7.445 1.302 -4.449 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.420 1.601 -5.724 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.470 1.430 -6.919 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.993 2.127 -6.214 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.284 3.196 -6.811 1.00 0.00 H new ATOM 546 N GLY A 33 9.209 3.448 -2.653 1.00 0.00 N ATOM 547 CA GLY A 33 9.953 3.374 -1.410 1.00 0.00 C ATOM 548 C GLY A 33 9.495 4.407 -0.399 1.00 0.00 C ATOM 549 O GLY A 33 9.509 4.155 0.806 1.00 0.00 O ATOM 0 H GLY A 33 9.770 3.664 -3.477 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.842 2.377 -0.982 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.014 3.517 -1.616 1.00 0.00 H new ATOM 553 N ILE A 34 9.088 5.572 -0.891 1.00 0.00 N ATOM 554 CA ILE A 34 8.623 6.648 -0.024 1.00 0.00 C ATOM 555 C ILE A 34 7.236 6.342 0.533 1.00 0.00 C ATOM 556 O ILE A 34 6.988 6.501 1.728 1.00 0.00 O ATOM 557 CB ILE A 34 8.583 7.993 -0.775 1.00 0.00 C ATOM 558 CG1 ILE A 34 9.943 8.282 -1.417 1.00 0.00 C ATOM 559 CG2 ILE A 34 8.183 9.120 0.167 1.00 0.00 C ATOM 560 CD1 ILE A 34 9.990 9.591 -2.175 1.00 0.00 C ATOM 0 H ILE A 34 9.071 5.795 -1.886 1.00 0.00 H new ATOM 0 HA ILE A 34 9.332 6.724 0.801 1.00 0.00 H new ATOM 0 HB ILE A 34 7.834 7.928 -1.565 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.707 8.294 -0.640 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.194 7.469 -2.098 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.160 10.062 -0.381 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.195 8.916 0.579 1.00 0.00 H new ATOM 0 HG23 ILE A 34 8.907 9.190 0.979 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.983 9.729 -2.602 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.250 9.575 -2.975 1.00 0.00 H new ATOM 0 HD13 ILE A 34 9.771 10.414 -1.494 1.00 0.00 H new ATOM 572 N LEU A 35 6.335 5.904 -0.340 1.00 0.00 N ATOM 573 CA LEU A 35 4.973 5.577 0.067 1.00 0.00 C ATOM 574 C LEU A 35 4.970 4.462 1.107 1.00 0.00 C ATOM 575 O LEU A 35 4.310 4.566 2.140 1.00 0.00 O ATOM 576 CB LEU A 35 4.140 5.159 -1.148 1.00 0.00 C ATOM 577 CG LEU A 35 2.720 4.685 -0.829 1.00 0.00 C ATOM 578 CD1 LEU A 35 1.856 5.851 -0.374 1.00 0.00 C ATOM 579 CD2 LEU A 35 2.101 4.003 -2.040 1.00 0.00 C ATOM 0 H LEU A 35 6.523 5.767 -1.333 1.00 0.00 H new ATOM 0 HA LEU A 35 4.530 6.468 0.513 1.00 0.00 H new ATOM 0 HB2 LEU A 35 4.079 6.003 -1.835 1.00 0.00 H new ATOM 0 HB3 LEU A 35 4.665 4.359 -1.671 1.00 0.00 H new ATOM 0 HG LEU A 35 2.774 3.961 -0.016 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.850 5.494 -0.152 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.289 6.297 0.522 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.809 6.599 -1.165 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.092 3.672 -1.795 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.061 4.706 -2.872 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.707 3.142 -2.321 1.00 0.00 H new ATOM 591 N ALA A 36 5.713 3.395 0.827 1.00 0.00 N ATOM 592 CA ALA A 36 5.796 2.258 1.737 1.00 0.00 C ATOM 593 C ALA A 36 6.162 2.703 3.150 1.00 0.00 C ATOM 594 O ALA A 36 5.506 2.323 4.120 1.00 0.00 O ATOM 595 CB ALA A 36 6.808 1.245 1.224 1.00 0.00 C ATOM 0 H ALA A 36 6.267 3.294 -0.024 1.00 0.00 H new ATOM 0 HA ALA A 36 4.813 1.789 1.778 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.860 0.402 1.913 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.502 0.891 0.240 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.789 1.715 1.152 1.00 0.00 H new ATOM 601 N SER A 37 7.212 3.509 3.257 1.00 0.00 N ATOM 602 CA SER A 37 7.665 4.004 4.551 1.00 0.00 C ATOM 603 C SER A 37 6.633 4.944 5.167 1.00 0.00 C ATOM 604 O SER A 37 6.243 4.780 6.322 1.00 0.00 O ATOM 605 CB SER A 37 9.006 4.725 4.402 1.00 0.00 C ATOM 606 OG SER A 37 9.787 4.597 5.577 1.00 0.00 O ATOM 0 H SER A 37 7.765 3.833 2.464 1.00 0.00 H new ATOM 0 HA SER A 37 7.791 3.149 5.216 1.00 0.00 H new ATOM 0 HB2 SER A 37 9.551 4.314 3.553 1.00 0.00 H new ATOM 0 HB3 SER A 37 8.834 5.780 4.189 1.00 0.00 H new ATOM 0 HG SER A 37 10.640 5.065 5.456 1.00 0.00 H new ATOM 612 N ASP A 38 6.196 5.929 4.389 1.00 0.00 N ATOM 613 CA ASP A 38 5.210 6.896 4.860 1.00 0.00 C ATOM 614 C ASP A 38 3.937 6.198 5.330 1.00 0.00 C ATOM 615 O ASP A 38 3.350 6.573 6.345 1.00 0.00 O ATOM 616 CB ASP A 38 4.876 7.895 3.751 1.00 0.00 C ATOM 617 CG ASP A 38 5.780 9.112 3.778 1.00 0.00 C ATOM 618 OD1 ASP A 38 6.846 9.075 3.128 1.00 0.00 O ATOM 619 OD2 ASP A 38 5.422 10.103 4.449 1.00 0.00 O ATOM 0 H ASP A 38 6.509 6.079 3.430 1.00 0.00 H new ATOM 0 HA ASP A 38 5.641 7.430 5.707 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.964 7.402 2.783 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.839 8.214 3.853 1.00 0.00 H new ATOM 624 N LEU A 39 3.515 5.182 4.585 1.00 0.00 N ATOM 625 CA LEU A 39 2.310 4.433 4.925 1.00 0.00 C ATOM 626 C LEU A 39 2.452 3.756 6.286 1.00 0.00 C ATOM 627 O LEU A 39 1.562 3.849 7.131 1.00 0.00 O ATOM 628 CB LEU A 39 2.016 3.387 3.848 1.00 0.00 C ATOM 629 CG LEU A 39 0.535 3.058 3.646 1.00 0.00 C ATOM 630 CD1 LEU A 39 -0.235 4.295 3.206 1.00 0.00 C ATOM 631 CD2 LEU A 39 0.375 1.938 2.628 1.00 0.00 C ATOM 0 H LEU A 39 3.989 4.858 3.742 1.00 0.00 H new ATOM 0 HA LEU A 39 1.478 5.135 4.977 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.426 3.739 2.901 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.544 2.468 4.103 1.00 0.00 H new ATOM 0 HG LEU A 39 0.124 2.722 4.598 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.286 4.040 3.068 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.147 5.069 3.969 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.175 4.664 2.266 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.684 1.715 2.495 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.803 2.249 1.675 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.891 1.046 2.984 1.00 0.00 H new ATOM 643 N GLN A 40 3.574 3.074 6.491 1.00 0.00 N ATOM 644 CA GLN A 40 3.827 2.381 7.750 1.00 0.00 C ATOM 645 C GLN A 40 4.173 3.366 8.864 1.00 0.00 C ATOM 646 O GLN A 40 3.896 3.112 10.036 1.00 0.00 O ATOM 647 CB GLN A 40 4.956 1.361 7.581 1.00 0.00 C ATOM 648 CG GLN A 40 6.296 1.985 7.231 1.00 0.00 C ATOM 649 CD GLN A 40 7.467 1.198 7.787 1.00 0.00 C ATOM 650 OE1 GLN A 40 8.139 0.466 7.061 1.00 0.00 O ATOM 651 NE2 GLN A 40 7.716 1.346 9.084 1.00 0.00 N ATOM 0 H GLN A 40 4.322 2.986 5.803 1.00 0.00 H new ATOM 0 HA GLN A 40 2.914 1.857 8.031 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.061 0.792 8.505 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.680 0.653 6.800 1.00 0.00 H new ATOM 0 HG2 GLN A 40 6.390 2.052 6.147 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.331 3.004 7.618 1.00 0.00 H new ATOM 0 HE21 GLN A 40 7.133 1.964 9.648 1.00 0.00 H new ATOM 0 HE22 GLN A 40 8.491 0.842 9.515 1.00 0.00 H new ATOM 660 N ARG A 41 4.783 4.489 8.494 1.00 0.00 N ATOM 661 CA ARG A 41 5.166 5.505 9.469 1.00 0.00 C ATOM 662 C ARG A 41 3.937 6.141 10.109 1.00 0.00 C ATOM 663 O ARG A 41 3.859 6.270 11.331 1.00 0.00 O ATOM 664 CB ARG A 41 6.025 6.584 8.806 1.00 0.00 C ATOM 665 CG ARG A 41 6.974 7.281 9.767 1.00 0.00 C ATOM 666 CD ARG A 41 8.050 8.056 9.024 1.00 0.00 C ATOM 667 NE ARG A 41 8.505 9.221 9.779 1.00 0.00 N ATOM 668 CZ ARG A 41 9.581 9.937 9.459 1.00 0.00 C ATOM 669 NH1 ARG A 41 10.313 9.612 8.401 1.00 0.00 N ATOM 670 NH2 ARG A 41 9.924 10.983 10.198 1.00 0.00 N ATOM 0 H ARG A 41 5.022 4.718 7.529 1.00 0.00 H new ATOM 0 HA ARG A 41 5.748 5.016 10.251 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.604 6.132 8.001 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.372 7.328 8.350 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.411 7.961 10.407 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.441 6.542 10.419 1.00 0.00 H new ATOM 0 HD2 ARG A 41 8.897 7.400 8.825 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.662 8.379 8.058 1.00 0.00 H new ATOM 0 HE ARG A 41 7.967 9.502 10.599 1.00 0.00 H new ATOM 0 HH11 ARG A 41 10.052 8.810 7.828 1.00 0.00 H new ATOM 0 HH12 ARG A 41 11.136 10.165 8.161 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.364 11.239 11.011 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.748 11.532 9.953 1.00 0.00 H new ATOM 684 N LEU A 42 2.978 6.538 9.279 1.00 0.00 N ATOM 685 CA LEU A 42 1.753 7.161 9.770 1.00 0.00 C ATOM 686 C LEU A 42 0.885 6.146 10.507 1.00 0.00 C ATOM 687 O LEU A 42 0.170 6.493 11.447 1.00 0.00 O ATOM 688 CB LEU A 42 0.968 7.784 8.613 1.00 0.00 C ATOM 689 CG LEU A 42 0.674 6.844 7.442 1.00 0.00 C ATOM 690 CD1 LEU A 42 -0.694 6.202 7.605 1.00 0.00 C ATOM 691 CD2 LEU A 42 0.757 7.596 6.121 1.00 0.00 C ATOM 0 H LEU A 42 3.025 6.440 8.265 1.00 0.00 H new ATOM 0 HA LEU A 42 2.032 7.949 10.470 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.022 8.163 9.000 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.526 8.642 8.238 1.00 0.00 H new ATOM 0 HG LEU A 42 1.426 6.055 7.436 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.886 5.537 6.763 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.719 5.630 8.533 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.459 6.978 7.636 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.545 6.912 5.299 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.027 8.406 6.117 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.758 8.010 6.000 1.00 0.00 H new ATOM 929 N ARG A 56 8.092 -3.726 1.656 1.00 0.00 N ATOM 930 CA ARG A 56 8.599 -2.901 0.566 1.00 0.00 C ATOM 931 C ARG A 56 8.087 -3.402 -0.781 1.00 0.00 C ATOM 932 O ARG A 56 7.679 -2.614 -1.634 1.00 0.00 O ATOM 933 CB ARG A 56 10.128 -2.893 0.572 1.00 0.00 C ATOM 934 CG ARG A 56 10.729 -2.005 1.649 1.00 0.00 C ATOM 935 CD ARG A 56 11.148 -0.655 1.091 1.00 0.00 C ATOM 936 NE ARG A 56 12.591 -0.576 0.876 1.00 0.00 N ATOM 937 CZ ARG A 56 13.474 -0.357 1.847 1.00 0.00 C ATOM 938 NH1 ARG A 56 13.067 -0.197 3.100 1.00 0.00 N ATOM 939 NH2 ARG A 56 14.769 -0.299 1.566 1.00 0.00 N ATOM 0 HA ARG A 56 8.237 -1.884 0.716 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.488 -3.913 0.711 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.485 -2.560 -0.403 1.00 0.00 H new ATOM 0 HG2 ARG A 56 10.003 -1.859 2.449 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.593 -2.501 2.090 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.631 -0.476 0.148 1.00 0.00 H new ATOM 0 HD3 ARG A 56 10.840 0.133 1.778 1.00 0.00 H new ATOM 0 HE ARG A 56 12.942 -0.696 -0.074 1.00 0.00 H new ATOM 0 HH11 ARG A 56 12.073 -0.242 3.323 1.00 0.00 H new ATOM 0 HH12 ARG A 56 13.749 -0.029 3.840 1.00 0.00 H new ATOM 0 HH21 ARG A 56 15.088 -0.422 0.605 1.00 0.00 H new ATOM 0 HH22 ARG A 56 15.445 -0.131 2.311 1.00 0.00 H new ATOM 953 N ILE A 57 8.112 -4.718 -0.965 1.00 0.00 N ATOM 954 CA ILE A 57 7.651 -5.324 -2.209 1.00 0.00 C ATOM 955 C ILE A 57 6.148 -5.136 -2.388 1.00 0.00 C ATOM 956 O ILE A 57 5.675 -4.865 -3.492 1.00 0.00 O ATOM 957 CB ILE A 57 7.980 -6.830 -2.256 1.00 0.00 C ATOM 958 CG1 ILE A 57 9.464 -7.060 -1.964 1.00 0.00 C ATOM 959 CG2 ILE A 57 7.604 -7.416 -3.611 1.00 0.00 C ATOM 960 CD1 ILE A 57 9.750 -8.384 -1.290 1.00 0.00 C ATOM 0 H ILE A 57 8.446 -5.385 -0.269 1.00 0.00 H new ATOM 0 HA ILE A 57 8.176 -4.820 -3.021 1.00 0.00 H new ATOM 0 HB ILE A 57 7.395 -7.337 -1.489 1.00 0.00 H new ATOM 0 HG12 ILE A 57 10.022 -7.010 -2.899 1.00 0.00 H new ATOM 0 HG13 ILE A 57 9.831 -6.252 -1.330 1.00 0.00 H new ATOM 0 HG21 ILE A 57 7.843 -8.479 -3.627 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.536 -7.282 -3.782 1.00 0.00 H new ATOM 0 HG23 ILE A 57 8.164 -6.907 -4.396 1.00 0.00 H new ATOM 0 HD11 ILE A 57 10.821 -8.479 -1.114 1.00 0.00 H new ATOM 0 HD12 ILE A 57 9.220 -8.430 -0.338 1.00 0.00 H new ATOM 0 HD13 ILE A 57 9.415 -9.199 -1.932 1.00 0.00 H new ATOM 972 N GLN A 58 5.403 -5.282 -1.298 1.00 0.00 N ATOM 973 CA GLN A 58 3.953 -5.128 -1.339 1.00 0.00 C ATOM 974 C GLN A 58 3.568 -3.726 -1.800 1.00 0.00 C ATOM 975 O GLN A 58 2.699 -3.560 -2.656 1.00 0.00 O ATOM 976 CB GLN A 58 3.351 -5.408 0.039 1.00 0.00 C ATOM 977 CG GLN A 58 3.119 -6.885 0.313 1.00 0.00 C ATOM 978 CD GLN A 58 3.277 -7.239 1.779 1.00 0.00 C ATOM 979 OE1 GLN A 58 3.695 -6.411 2.588 1.00 0.00 O ATOM 980 NE2 GLN A 58 2.942 -8.476 2.128 1.00 0.00 N ATOM 0 H GLN A 58 5.778 -5.506 -0.376 1.00 0.00 H new ATOM 0 HA GLN A 58 3.556 -5.848 -2.055 1.00 0.00 H new ATOM 0 HB2 GLN A 58 4.014 -5.005 0.805 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.403 -4.877 0.127 1.00 0.00 H new ATOM 0 HG2 GLN A 58 2.117 -7.159 -0.017 1.00 0.00 H new ATOM 0 HG3 GLN A 58 3.821 -7.475 -0.277 1.00 0.00 H new ATOM 0 HE21 GLN A 58 2.600 -9.130 1.424 1.00 0.00 H new ATOM 0 HE22 GLN A 58 3.027 -8.772 3.100 1.00 0.00 H new ATOM 989 N VAL A 59 4.223 -2.719 -1.231 1.00 0.00 N ATOM 990 CA VAL A 59 3.950 -1.332 -1.587 1.00 0.00 C ATOM 991 C VAL A 59 4.440 -1.023 -2.998 1.00 0.00 C ATOM 992 O VAL A 59 3.823 -0.242 -3.723 1.00 0.00 O ATOM 993 CB VAL A 59 4.615 -0.356 -0.597 1.00 0.00 C ATOM 994 CG1 VAL A 59 4.188 1.075 -0.887 1.00 0.00 C ATOM 995 CG2 VAL A 59 4.283 -0.741 0.838 1.00 0.00 C ATOM 0 H VAL A 59 4.946 -2.838 -0.522 1.00 0.00 H new ATOM 0 HA VAL A 59 2.869 -1.199 -1.543 1.00 0.00 H new ATOM 0 HB VAL A 59 5.696 -0.419 -0.724 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.668 1.749 -0.177 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.484 1.345 -1.901 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.105 1.158 -0.791 1.00 0.00 H new ATOM 0 HG21 VAL A 59 4.761 -0.041 1.523 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.203 -0.710 0.983 1.00 0.00 H new ATOM 0 HG23 VAL A 59 4.647 -1.749 1.038 1.00 0.00 H new ATOM 1005 N GLU A 60 5.552 -1.641 -3.381 1.00 0.00 N ATOM 1006 CA GLU A 60 6.124 -1.433 -4.706 1.00 0.00 C ATOM 1007 C GLU A 60 5.168 -1.917 -5.791 1.00 0.00 C ATOM 1008 O GLU A 60 4.928 -1.220 -6.777 1.00 0.00 O ATOM 1009 CB GLU A 60 7.463 -2.162 -4.826 1.00 0.00 C ATOM 1010 CG GLU A 60 8.652 -1.327 -4.378 1.00 0.00 C ATOM 1011 CD GLU A 60 9.979 -1.989 -4.690 1.00 0.00 C ATOM 1012 OE1 GLU A 60 10.013 -3.234 -4.791 1.00 0.00 O ATOM 1013 OE2 GLU A 60 10.986 -1.263 -4.832 1.00 0.00 O ATOM 0 H GLU A 60 6.075 -2.290 -2.793 1.00 0.00 H new ATOM 0 HA GLU A 60 6.288 -0.364 -4.842 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.425 -3.074 -4.231 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.611 -2.464 -5.863 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.612 -0.353 -4.866 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.582 -1.149 -3.305 1.00 0.00 H new ATOM 1020 N LYS A 61 4.624 -3.115 -5.602 1.00 0.00 N ATOM 1021 CA LYS A 61 3.693 -3.692 -6.564 1.00 0.00 C ATOM 1022 C LYS A 61 2.333 -3.008 -6.479 1.00 0.00 C ATOM 1023 O LYS A 61 1.654 -2.825 -7.490 1.00 0.00 O ATOM 1024 CB LYS A 61 3.539 -5.194 -6.319 1.00 0.00 C ATOM 1025 CG LYS A 61 4.496 -6.046 -7.138 1.00 0.00 C ATOM 1026 CD LYS A 61 5.945 -5.751 -6.784 1.00 0.00 C ATOM 1027 CE LYS A 61 6.856 -6.910 -7.155 1.00 0.00 C ATOM 1028 NZ LYS A 61 8.287 -6.500 -7.199 1.00 0.00 N ATOM 0 H LYS A 61 4.812 -3.705 -4.791 1.00 0.00 H new ATOM 0 HA LYS A 61 4.097 -3.535 -7.564 1.00 0.00 H new ATOM 0 HB2 LYS A 61 3.698 -5.399 -5.260 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.515 -5.488 -6.550 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.285 -7.101 -6.964 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.334 -5.859 -8.200 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.271 -4.850 -7.303 1.00 0.00 H new ATOM 0 HD3 LYS A 61 6.026 -5.551 -5.716 1.00 0.00 H new ATOM 0 HE2 LYS A 61 6.731 -7.716 -6.431 1.00 0.00 H new ATOM 0 HE3 LYS A 61 6.562 -7.306 -8.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 8.888 -7.345 -7.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 8.444 -5.876 -8.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 8.530 -5.992 -6.324 1.00 0.00 H new ATOM 1042 N VAL A 62 1.942 -2.629 -5.267 1.00 0.00 N ATOM 1043 CA VAL A 62 0.665 -1.963 -5.049 1.00 0.00 C ATOM 1044 C VAL A 62 0.680 -0.551 -5.634 1.00 0.00 C ATOM 1045 O VAL A 62 -0.347 -0.043 -6.080 1.00 0.00 O ATOM 1046 CB VAL A 62 0.307 -1.907 -3.545 1.00 0.00 C ATOM 1047 CG1 VAL A 62 -0.721 -0.818 -3.262 1.00 0.00 C ATOM 1048 CG2 VAL A 62 -0.206 -3.261 -3.076 1.00 0.00 C ATOM 0 H VAL A 62 2.492 -2.772 -4.420 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.098 -2.549 -5.561 1.00 0.00 H new ATOM 0 HB VAL A 62 1.212 -1.662 -2.990 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.952 -0.804 -2.197 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.317 0.150 -3.559 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.630 -1.020 -3.828 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.455 -3.209 -2.016 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.096 -3.530 -3.645 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.565 -4.016 -3.231 1.00 0.00 H new ATOM 1058 N PHE A 63 1.848 0.078 -5.626 1.00 0.00 N ATOM 1059 CA PHE A 63 1.984 1.428 -6.160 1.00 0.00 C ATOM 1060 C PHE A 63 1.869 1.424 -7.682 1.00 0.00 C ATOM 1061 O PHE A 63 1.264 2.319 -8.272 1.00 0.00 O ATOM 1062 CB PHE A 63 3.324 2.034 -5.739 1.00 0.00 C ATOM 1063 CG PHE A 63 3.407 3.517 -5.962 1.00 0.00 C ATOM 1064 CD1 PHE A 63 2.593 4.384 -5.251 1.00 0.00 C ATOM 1065 CD2 PHE A 63 4.300 4.045 -6.881 1.00 0.00 C ATOM 1066 CE1 PHE A 63 2.667 5.749 -5.454 1.00 0.00 C ATOM 1067 CE2 PHE A 63 4.378 5.409 -7.088 1.00 0.00 C ATOM 1068 CZ PHE A 63 3.561 6.262 -6.373 1.00 0.00 C ATOM 0 H PHE A 63 2.711 -0.322 -5.258 1.00 0.00 H new ATOM 0 HA PHE A 63 1.176 2.036 -5.754 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.493 1.823 -4.683 1.00 0.00 H new ATOM 0 HB3 PHE A 63 4.125 1.546 -6.294 1.00 0.00 H new ATOM 0 HD1 PHE A 63 1.893 3.989 -4.530 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.943 3.383 -7.442 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.026 6.414 -4.894 1.00 0.00 H new ATOM 0 HE2 PHE A 63 5.077 5.807 -7.808 1.00 0.00 H new ATOM 0 HZ PHE A 63 3.621 7.329 -6.532 1.00 0.00 H new ATOM 1078 N SER A 64 2.457 0.411 -8.311 1.00 0.00 N ATOM 1079 CA SER A 64 2.424 0.287 -9.764 1.00 0.00 C ATOM 1080 C SER A 64 1.054 -0.173 -10.251 1.00 0.00 C ATOM 1081 O SER A 64 0.610 0.207 -11.334 1.00 0.00 O ATOM 1082 CB SER A 64 3.499 -0.694 -10.237 1.00 0.00 C ATOM 1083 OG SER A 64 4.713 -0.021 -10.525 1.00 0.00 O ATOM 0 H SER A 64 2.963 -0.337 -7.836 1.00 0.00 H new ATOM 0 HA SER A 64 2.623 1.272 -10.186 1.00 0.00 H new ATOM 0 HB2 SER A 64 3.671 -1.448 -9.469 1.00 0.00 H new ATOM 0 HB3 SER A 64 3.151 -1.219 -11.127 1.00 0.00 H new ATOM 0 HG SER A 64 5.384 -0.670 -10.823 1.00 0.00 H new ATOM 1089 N ILE A 65 0.393 -1.003 -9.451 1.00 0.00 N ATOM 1090 CA ILE A 65 -0.920 -1.525 -9.809 1.00 0.00 C ATOM 1091 C ILE A 65 -2.010 -0.470 -9.642 1.00 0.00 C ATOM 1092 O ILE A 65 -2.846 -0.295 -10.522 1.00 0.00 O ATOM 1093 CB ILE A 65 -1.269 -2.778 -8.978 1.00 0.00 C ATOM 1094 CG1 ILE A 65 -2.434 -3.534 -9.619 1.00 0.00 C ATOM 1095 CG2 ILE A 65 -1.599 -2.407 -7.540 1.00 0.00 C ATOM 1096 CD1 ILE A 65 -2.664 -4.906 -9.024 1.00 0.00 C ATOM 0 H ILE A 65 0.745 -1.328 -8.551 1.00 0.00 H new ATOM 0 HA ILE A 65 -0.873 -1.805 -10.861 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.395 -3.430 -8.964 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -3.343 -2.943 -9.511 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -2.246 -3.637 -10.688 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -1.841 -3.309 -6.978 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -0.739 -1.915 -7.085 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -2.454 -1.730 -7.526 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -3.505 -5.384 -9.526 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -1.769 -5.514 -9.155 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -2.884 -4.809 -7.961 1.00 0.00 H new ATOM 1108 N ILE A 66 -1.996 0.235 -8.516 1.00 0.00 N ATOM 1109 CA ILE A 66 -2.993 1.271 -8.255 1.00 0.00 C ATOM 1110 C ILE A 66 -3.048 2.284 -9.393 1.00 0.00 C ATOM 1111 O ILE A 66 -4.116 2.782 -9.737 1.00 0.00 O ATOM 1112 CB ILE A 66 -2.703 2.018 -6.940 1.00 0.00 C ATOM 1113 CG1 ILE A 66 -1.313 2.657 -6.988 1.00 0.00 C ATOM 1114 CG2 ILE A 66 -2.820 1.073 -5.754 1.00 0.00 C ATOM 1115 CD1 ILE A 66 -0.969 3.447 -5.745 1.00 0.00 C ATOM 0 H ILE A 66 -1.310 0.110 -7.772 1.00 0.00 H new ATOM 0 HA ILE A 66 -3.954 0.764 -8.173 1.00 0.00 H new ATOM 0 HB ILE A 66 -3.442 2.810 -6.819 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.567 1.875 -7.130 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -1.254 3.315 -7.855 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -2.612 1.618 -4.833 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -3.829 0.663 -5.713 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -2.103 0.260 -5.865 1.00 0.00 H new ATOM 0 HD11 ILE A 66 0.030 3.871 -5.848 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -1.693 4.251 -5.613 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -0.995 2.789 -4.877 1.00 0.00 H new ATOM 1127 N SER A 67 -1.894 2.584 -9.976 1.00 0.00 N ATOM 1128 CA SER A 67 -1.825 3.538 -11.075 1.00 0.00 C ATOM 1129 C SER A 67 -2.530 2.992 -12.311 1.00 0.00 C ATOM 1130 O SER A 67 -3.364 3.667 -12.914 1.00 0.00 O ATOM 1131 CB SER A 67 -0.368 3.865 -11.405 1.00 0.00 C ATOM 1132 OG SER A 67 0.494 2.813 -11.008 1.00 0.00 O ATOM 0 H SER A 67 -0.996 2.182 -9.707 1.00 0.00 H new ATOM 0 HA SER A 67 -2.331 4.452 -10.764 1.00 0.00 H new ATOM 0 HB2 SER A 67 -0.265 4.039 -12.476 1.00 0.00 H new ATOM 0 HB3 SER A 67 -0.076 4.787 -10.903 1.00 0.00 H new ATOM 0 HG SER A 67 0.155 1.963 -11.357 1.00 0.00 H new ATOM 1138 N SER A 68 -2.183 1.766 -12.685 1.00 0.00 N ATOM 1139 CA SER A 68 -2.774 1.122 -13.853 1.00 0.00 C ATOM 1140 C SER A 68 -4.207 0.667 -13.578 1.00 0.00 C ATOM 1141 O SER A 68 -5.116 0.944 -14.361 1.00 0.00 O ATOM 1142 CB SER A 68 -1.920 -0.074 -14.278 1.00 0.00 C ATOM 1143 OG SER A 68 -1.106 0.250 -15.391 1.00 0.00 O ATOM 0 H SER A 68 -1.493 1.196 -12.195 1.00 0.00 H new ATOM 0 HA SER A 68 -2.804 1.854 -14.660 1.00 0.00 H new ATOM 0 HB2 SER A 68 -1.293 -0.391 -13.445 1.00 0.00 H new ATOM 0 HB3 SER A 68 -2.566 -0.915 -14.529 1.00 0.00 H new ATOM 0 HG SER A 68 -0.569 -0.530 -15.642 1.00 0.00 H new ATOM 1149 N GLU A 69 -4.399 -0.044 -12.471 1.00 0.00 N ATOM 1150 CA GLU A 69 -5.718 -0.553 -12.104 1.00 0.00 C ATOM 1151 C GLU A 69 -6.755 0.566 -12.036 1.00 0.00 C ATOM 1152 O GLU A 69 -7.840 0.450 -12.607 1.00 0.00 O ATOM 1153 CB GLU A 69 -5.659 -1.282 -10.760 1.00 0.00 C ATOM 1154 CG GLU A 69 -5.384 -2.771 -10.889 1.00 0.00 C ATOM 1155 CD GLU A 69 -6.495 -3.508 -11.613 1.00 0.00 C ATOM 1156 OE1 GLU A 69 -7.630 -2.988 -11.645 1.00 0.00 O ATOM 1157 OE2 GLU A 69 -6.229 -4.605 -12.148 1.00 0.00 O ATOM 0 H GLU A 69 -3.658 -0.281 -11.812 1.00 0.00 H new ATOM 0 HA GLU A 69 -6.022 -1.253 -12.882 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -4.882 -0.829 -10.144 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -6.604 -1.139 -10.237 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -4.446 -2.919 -11.424 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -5.255 -3.201 -9.896 1.00 0.00 H new ATOM 1164 N LYS A 70 -6.423 1.646 -11.335 1.00 0.00 N ATOM 1165 CA LYS A 70 -7.342 2.771 -11.200 1.00 0.00 C ATOM 1166 C LYS A 70 -7.229 3.715 -12.393 1.00 0.00 C ATOM 1167 O LYS A 70 -8.224 4.028 -13.045 1.00 0.00 O ATOM 1168 CB LYS A 70 -7.077 3.537 -9.902 1.00 0.00 C ATOM 1169 CG LYS A 70 -7.664 2.869 -8.669 1.00 0.00 C ATOM 1170 CD LYS A 70 -6.834 1.672 -8.232 1.00 0.00 C ATOM 1171 CE LYS A 70 -7.552 0.856 -7.169 1.00 0.00 C ATOM 1172 NZ LYS A 70 -8.842 0.305 -7.669 1.00 0.00 N ATOM 0 H LYS A 70 -5.531 1.766 -10.855 1.00 0.00 H new ATOM 0 HA LYS A 70 -8.355 2.369 -11.170 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -6.001 3.646 -9.768 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -7.491 4.541 -9.992 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -7.719 3.591 -7.855 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -8.684 2.548 -8.879 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -6.621 1.041 -9.095 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -5.875 2.015 -7.843 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -6.909 0.038 -6.844 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -7.738 1.481 -6.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -9.124 -0.506 -7.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -9.576 1.040 -7.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -8.728 -0.004 -8.655 1.00 0.00 H new ATOM 1186 N GLU A 71 -6.010 4.164 -12.673 1.00 0.00 N ATOM 1187 CA GLU A 71 -5.767 5.072 -13.788 1.00 0.00 C ATOM 1188 C GLU A 71 -6.544 6.373 -13.610 1.00 0.00 C ATOM 1189 O GLU A 71 -7.234 6.563 -12.609 1.00 0.00 O ATOM 1190 CB GLU A 71 -6.159 4.407 -15.109 1.00 0.00 C ATOM 1191 CG GLU A 71 -5.140 3.393 -15.606 1.00 0.00 C ATOM 1192 CD GLU A 71 -4.338 3.903 -16.787 1.00 0.00 C ATOM 1193 OE1 GLU A 71 -3.830 5.042 -16.712 1.00 0.00 O ATOM 1194 OE2 GLU A 71 -4.218 3.164 -17.786 1.00 0.00 O ATOM 0 H GLU A 71 -5.175 3.914 -12.143 1.00 0.00 H new ATOM 0 HA GLU A 71 -4.703 5.306 -13.808 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -7.122 3.911 -14.985 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -6.293 5.177 -15.868 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -4.460 3.138 -14.793 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -5.655 2.475 -15.890 1.00 0.00 H new