USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 115 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 15 LYS NZ :NH3+ -118:sc= -0.996 (180deg=-2.86!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -46:sc= 1.23 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.029) USER MOD ----------------------------------------------------------------- ATOM 225 N LYS A 15 7.903 5.888 -10.420 1.00 52.14 N ATOM 226 CA LYS A 15 9.350 5.747 -10.312 1.00 71.50 C ATOM 227 C LYS A 15 10.040 7.101 -10.436 1.00 50.21 C ATOM 228 O LYS A 15 11.211 7.248 -10.085 1.00 60.42 O ATOM 229 CB LYS A 15 9.872 4.795 -11.391 1.00 42.42 C ATOM 230 CG LYS A 15 9.499 5.214 -12.803 1.00 22.21 C ATOM 231 CD LYS A 15 10.611 6.015 -13.459 1.00 51.40 C ATOM 232 CE LYS A 15 10.161 7.432 -13.781 1.00 3.45 C ATOM 233 NZ LYS A 15 10.057 7.662 -15.248 1.00 72.42 N ATOM 0 HA LYS A 15 9.577 5.333 -9.330 1.00 71.50 H new ATOM 0 HB2 LYS A 15 10.957 4.732 -11.314 1.00 42.42 H new ATOM 0 HB3 LYS A 15 9.481 3.795 -11.202 1.00 42.42 H new ATOM 0 HG2 LYS A 15 9.285 4.329 -13.402 1.00 22.21 H new ATOM 0 HG3 LYS A 15 8.586 5.810 -12.778 1.00 22.21 H new ATOM 0 HD2 LYS A 15 11.476 6.048 -12.797 1.00 51.40 H new ATOM 0 HD3 LYS A 15 10.929 5.516 -14.374 1.00 51.40 H new ATOM 0 HE2 LYS A 15 9.194 7.621 -13.315 1.00 3.45 H new ATOM 0 HE3 LYS A 15 10.866 8.143 -13.351 1.00 3.45 H new ATOM 0 HZ1 LYS A 15 10.725 8.407 -15.531 1.00 72.42 H new ATOM 0 HZ2 LYS A 15 10.285 6.783 -15.754 1.00 72.42 H new ATOM 0 HZ3 LYS A 15 9.088 7.957 -15.485 1.00 72.42 H new ATOM 247 N LYS A 16 9.307 8.090 -10.936 1.00 73.01 N ATOM 248 CA LYS A 16 9.846 9.434 -11.104 1.00 44.01 C ATOM 249 C LYS A 16 9.783 10.213 -9.794 1.00 41.44 C ATOM 250 O LYS A 16 10.681 10.997 -9.483 1.00 75.44 O ATOM 251 CB LYS A 16 9.075 10.183 -12.193 1.00 64.04 C ATOM 252 CG LYS A 16 9.904 11.235 -12.911 1.00 34.30 C ATOM 253 CD LYS A 16 10.178 10.840 -14.352 1.00 42.35 C ATOM 254 CE LYS A 16 8.889 10.691 -15.145 1.00 15.21 C ATOM 255 NZ LYS A 16 9.131 10.739 -16.613 1.00 62.34 N ATOM 0 H LYS A 16 8.337 7.986 -11.232 1.00 73.01 H new ATOM 0 HA LYS A 16 10.890 9.345 -11.403 1.00 44.01 H new ATOM 0 HB2 LYS A 16 8.704 9.464 -12.923 1.00 64.04 H new ATOM 0 HB3 LYS A 16 8.204 10.662 -11.746 1.00 64.04 H new ATOM 0 HG2 LYS A 16 9.380 12.191 -12.888 1.00 34.30 H new ATOM 0 HG3 LYS A 16 10.848 11.376 -12.386 1.00 34.30 H new ATOM 0 HD2 LYS A 16 10.811 11.593 -14.822 1.00 42.35 H new ATOM 0 HD3 LYS A 16 10.730 9.901 -14.374 1.00 42.35 H new ATOM 0 HE2 LYS A 16 8.411 9.746 -14.887 1.00 15.21 H new ATOM 0 HE3 LYS A 16 8.197 11.485 -14.865 1.00 15.21 H new ATOM 0 HZ1 LYS A 16 8.228 10.634 -17.117 1.00 62.34 H new ATOM 0 HZ2 LYS A 16 9.564 11.651 -16.864 1.00 62.34 H new ATOM 0 HZ3 LYS A 16 9.771 9.966 -16.885 1.00 62.34 H new ATOM 269 N ARG A 17 8.718 9.992 -9.030 1.00 43.45 N ATOM 270 CA ARG A 17 8.539 10.674 -7.754 1.00 52.03 C ATOM 271 C ARG A 17 9.564 10.193 -6.732 1.00 22.31 C ATOM 272 O ARG A 17 9.975 10.946 -5.849 1.00 21.13 O ATOM 273 CB ARG A 17 7.124 10.441 -7.222 1.00 33.11 C ATOM 274 CG ARG A 17 6.886 9.025 -6.724 1.00 20.41 C ATOM 275 CD ARG A 17 5.454 8.579 -6.975 1.00 12.15 C ATOM 276 NE ARG A 17 4.509 9.250 -6.086 1.00 75.20 N ATOM 277 CZ ARG A 17 3.197 9.043 -6.118 1.00 13.31 C ATOM 278 NH1 ARG A 17 2.678 8.189 -6.989 1.00 53.10 N ATOM 279 NH2 ARG A 17 2.401 9.692 -5.277 1.00 22.32 N ATOM 0 H ARG A 17 7.967 9.346 -9.272 1.00 43.45 H new ATOM 0 HA ARG A 17 8.688 11.741 -7.917 1.00 52.03 H new ATOM 0 HB2 ARG A 17 6.931 11.140 -6.409 1.00 33.11 H new ATOM 0 HB3 ARG A 17 6.407 10.665 -8.012 1.00 33.11 H new ATOM 0 HG2 ARG A 17 7.574 8.342 -7.223 1.00 20.41 H new ATOM 0 HG3 ARG A 17 7.103 8.972 -5.657 1.00 20.41 H new ATOM 0 HD2 ARG A 17 5.186 8.785 -8.011 1.00 12.15 H new ATOM 0 HD3 ARG A 17 5.380 7.501 -6.835 1.00 12.15 H new ATOM 0 HE ARG A 17 4.876 9.913 -5.404 1.00 75.20 H new ATOM 0 HH11 ARG A 17 3.286 7.689 -7.637 1.00 53.10 H new ATOM 0 HH12 ARG A 17 1.670 8.032 -7.011 1.00 53.10 H new ATOM 0 HH21 ARG A 17 2.797 10.350 -4.606 1.00 22.32 H new ATOM 0 HH22 ARG A 17 1.394 9.533 -5.302 1.00 22.32 H new ATOM 293 N ILE A 18 9.972 8.934 -6.858 1.00 41.41 N ATOM 294 CA ILE A 18 10.949 8.354 -5.946 1.00 22.52 C ATOM 295 C ILE A 18 12.373 8.677 -6.386 1.00 72.14 C ATOM 296 O ILE A 18 13.294 8.711 -5.570 1.00 74.52 O ATOM 297 CB ILE A 18 10.789 6.825 -5.848 1.00 32.11 C ATOM 298 CG1 ILE A 18 11.249 6.158 -7.146 1.00 20.23 C ATOM 299 CG2 ILE A 18 9.343 6.462 -5.543 1.00 50.54 C ATOM 300 CD1 ILE A 18 11.069 4.656 -7.150 1.00 74.10 C ATOM 0 H ILE A 18 9.641 8.297 -7.583 1.00 41.41 H new ATOM 0 HA ILE A 18 10.766 8.795 -4.966 1.00 22.52 H new ATOM 0 HB ILE A 18 11.414 6.461 -5.033 1.00 32.11 H new ATOM 0 HG12 ILE A 18 10.693 6.585 -7.981 1.00 20.23 H new ATOM 0 HG13 ILE A 18 12.301 6.390 -7.311 1.00 20.23 H new ATOM 0 HG21 ILE A 18 9.246 5.378 -5.477 1.00 50.54 H new ATOM 0 HG22 ILE A 18 9.047 6.911 -4.595 1.00 50.54 H new ATOM 0 HG23 ILE A 18 8.698 6.836 -6.338 1.00 50.54 H new ATOM 0 HD11 ILE A 18 11.416 4.251 -8.100 1.00 74.10 H new ATOM 0 HD12 ILE A 18 11.647 4.218 -6.336 1.00 74.10 H new ATOM 0 HD13 ILE A 18 10.014 4.416 -7.016 1.00 74.10 H new ATOM 312 N SER A 19 12.545 8.916 -7.682 1.00 65.14 N ATOM 313 CA SER A 19 13.858 9.235 -8.233 1.00 14.13 C ATOM 314 C SER A 19 14.375 10.557 -7.673 1.00 34.22 C ATOM 315 O SER A 19 15.558 10.873 -7.793 1.00 33.12 O ATOM 316 CB SER A 19 13.790 9.307 -9.759 1.00 61.45 C ATOM 317 OG SER A 19 13.221 10.532 -10.188 1.00 23.30 O ATOM 0 H SER A 19 11.792 8.895 -8.370 1.00 65.14 H new ATOM 0 HA SER A 19 14.548 8.443 -7.944 1.00 14.13 H new ATOM 0 HB2 SER A 19 14.792 9.202 -10.176 1.00 61.45 H new ATOM 0 HB3 SER A 19 13.198 8.475 -10.139 1.00 61.45 H new ATOM 0 HG SER A 19 12.414 10.719 -9.665 1.00 23.30 H new ATOM 323 N GLU A 20 13.478 11.324 -7.061 1.00 0.22 N ATOM 324 CA GLU A 20 13.843 12.612 -6.483 1.00 2.21 C ATOM 325 C GLU A 20 14.373 12.441 -5.062 1.00 34.40 C ATOM 326 O GLU A 20 15.359 13.066 -4.675 1.00 52.25 O ATOM 327 CB GLU A 20 12.638 13.555 -6.480 1.00 30.15 C ATOM 328 CG GLU A 20 12.967 14.966 -6.938 1.00 24.43 C ATOM 329 CD GLU A 20 12.449 16.025 -5.984 1.00 73.35 C ATOM 330 OE1 GLU A 20 13.143 16.319 -4.989 1.00 73.01 O ATOM 331 OE2 GLU A 20 11.348 16.559 -6.235 1.00 1.42 O ATOM 0 H GLU A 20 12.495 11.076 -6.953 1.00 0.22 H new ATOM 0 HA GLU A 20 14.633 13.045 -7.097 1.00 2.21 H new ATOM 0 HB2 GLU A 20 11.864 13.143 -7.127 1.00 30.15 H new ATOM 0 HB3 GLU A 20 12.223 13.597 -5.473 1.00 30.15 H new ATOM 0 HG2 GLU A 20 14.048 15.069 -7.037 1.00 24.43 H new ATOM 0 HG3 GLU A 20 12.539 15.132 -7.927 1.00 24.43 H new ATOM 338 N GLY A 21 13.708 11.588 -4.288 1.00 61.51 N ATOM 339 CA GLY A 21 14.125 11.349 -2.919 1.00 21.13 C ATOM 340 C GLY A 21 15.241 10.328 -2.822 1.00 62.20 C ATOM 341 O GLY A 21 16.123 10.441 -1.970 1.00 13.13 O ATOM 0 H GLY A 21 12.888 11.059 -4.585 1.00 61.51 H new ATOM 0 HA2 GLY A 21 14.456 12.288 -2.474 1.00 21.13 H new ATOM 0 HA3 GLY A 21 13.270 11.004 -2.337 1.00 21.13 H new ATOM 345 N ILE A 22 15.203 9.328 -3.696 1.00 23.31 N ATOM 346 CA ILE A 22 16.219 8.283 -3.705 1.00 22.55 C ATOM 347 C ILE A 22 17.524 8.789 -4.311 1.00 34.32 C ATOM 348 O ILE A 22 18.590 8.221 -4.076 1.00 42.34 O ATOM 349 CB ILE A 22 15.747 7.045 -4.490 1.00 41.05 C ATOM 350 CG1 ILE A 22 16.599 5.827 -4.126 1.00 54.12 C ATOM 351 CG2 ILE A 22 15.809 7.313 -5.987 1.00 33.31 C ATOM 352 CD1 ILE A 22 16.190 4.565 -4.853 1.00 61.01 C ATOM 0 H ILE A 22 14.480 9.219 -4.407 1.00 23.31 H new ATOM 0 HA ILE A 22 16.390 8.001 -2.666 1.00 22.55 H new ATOM 0 HB ILE A 22 14.712 6.834 -4.220 1.00 41.05 H new ATOM 0 HG12 ILE A 22 17.643 6.044 -4.351 1.00 54.12 H new ATOM 0 HG13 ILE A 22 16.533 5.655 -3.052 1.00 54.12 H new ATOM 0 HG21 ILE A 22 15.473 6.429 -6.529 1.00 33.31 H new ATOM 0 HG22 ILE A 22 15.164 8.157 -6.233 1.00 33.31 H new ATOM 0 HG23 ILE A 22 16.835 7.545 -6.273 1.00 33.31 H new ATOM 0 HD11 ILE A 22 16.836 3.743 -4.546 1.00 61.01 H new ATOM 0 HD12 ILE A 22 15.155 4.324 -4.609 1.00 61.01 H new ATOM 0 HD13 ILE A 22 16.283 4.718 -5.928 1.00 61.01 H new ATOM 364 N ALA A 23 17.431 9.861 -5.090 1.00 54.21 N ATOM 365 CA ALA A 23 18.604 10.447 -5.727 1.00 34.20 C ATOM 366 C ALA A 23 19.498 11.137 -4.702 1.00 72.53 C ATOM 367 O ALA A 23 20.724 11.074 -4.793 1.00 43.12 O ATOM 368 CB ALA A 23 18.181 11.430 -6.809 1.00 3.14 C ATOM 0 H ALA A 23 16.555 10.342 -5.295 1.00 54.21 H new ATOM 0 HA ALA A 23 19.178 9.642 -6.187 1.00 34.20 H new ATOM 0 HB1 ALA A 23 19.067 11.860 -7.276 1.00 3.14 H new ATOM 0 HB2 ALA A 23 17.590 10.910 -7.562 1.00 3.14 H new ATOM 0 HB3 ALA A 23 17.583 12.225 -6.364 1.00 3.14 H new ATOM 374 N ILE A 24 18.876 11.794 -3.729 1.00 25.20 N ATOM 375 CA ILE A 24 19.617 12.495 -2.687 1.00 61.43 C ATOM 376 C ILE A 24 19.917 11.572 -1.511 1.00 12.34 C ATOM 377 O ILE A 24 20.898 11.764 -0.793 1.00 61.31 O ATOM 378 CB ILE A 24 18.843 13.725 -2.177 1.00 23.41 C ATOM 379 CG1 ILE A 24 17.576 13.287 -1.439 1.00 41.15 C ATOM 380 CG2 ILE A 24 18.497 14.650 -3.334 1.00 33.22 C ATOM 381 CD1 ILE A 24 16.765 14.442 -0.894 1.00 63.20 C ATOM 0 H ILE A 24 17.862 11.856 -3.640 1.00 25.20 H new ATOM 0 HA ILE A 24 20.555 12.826 -3.134 1.00 61.43 H new ATOM 0 HB ILE A 24 19.477 14.271 -1.478 1.00 23.41 H new ATOM 0 HG12 ILE A 24 16.953 12.704 -2.118 1.00 41.15 H new ATOM 0 HG13 ILE A 24 17.854 12.628 -0.616 1.00 41.15 H new ATOM 0 HG21 ILE A 24 17.950 15.515 -2.958 1.00 33.22 H new ATOM 0 HG22 ILE A 24 19.414 14.984 -3.820 1.00 33.22 H new ATOM 0 HG23 ILE A 24 17.879 14.115 -4.055 1.00 33.22 H new ATOM 0 HD11 ILE A 24 15.882 14.058 -0.384 1.00 63.20 H new ATOM 0 HD12 ILE A 24 17.371 15.012 -0.190 1.00 63.20 H new ATOM 0 HD13 ILE A 24 16.457 15.089 -1.715 1.00 63.20 H new ATOM 393 N ALA A 25 19.065 10.570 -1.320 1.00 23.14 N ATOM 394 CA ALA A 25 19.241 9.615 -0.233 1.00 31.05 C ATOM 395 C ALA A 25 20.444 8.713 -0.483 1.00 63.34 C ATOM 396 O ALA A 25 21.161 8.345 0.448 1.00 32.21 O ATOM 397 CB ALA A 25 17.981 8.781 -0.054 1.00 61.54 C ATOM 0 H ALA A 25 18.246 10.399 -1.904 1.00 23.14 H new ATOM 0 HA ALA A 25 19.426 10.176 0.683 1.00 31.05 H new ATOM 0 HB1 ALA A 25 18.127 8.072 0.761 1.00 61.54 H new ATOM 0 HB2 ALA A 25 17.142 9.436 0.180 1.00 61.54 H new ATOM 0 HB3 ALA A 25 17.771 8.237 -0.975 1.00 61.54 H new ATOM 403 N ILE A 26 20.660 8.359 -1.746 1.00 10.40 N ATOM 404 CA ILE A 26 21.777 7.500 -2.118 1.00 42.41 C ATOM 405 C ILE A 26 23.028 8.321 -2.410 1.00 44.54 C ATOM 406 O ILE A 26 24.149 7.828 -2.287 1.00 71.53 O ATOM 407 CB ILE A 26 21.441 6.642 -3.352 1.00 34.24 C ATOM 408 CG1 ILE A 26 20.219 5.764 -3.071 1.00 51.23 C ATOM 409 CG2 ILE A 26 22.636 5.786 -3.743 1.00 72.22 C ATOM 410 CD1 ILE A 26 20.354 4.921 -1.823 1.00 64.30 C ATOM 0 H ILE A 26 20.076 8.654 -2.528 1.00 10.40 H new ATOM 0 HA ILE A 26 21.966 6.843 -1.269 1.00 42.41 H new ATOM 0 HB ILE A 26 21.206 7.305 -4.185 1.00 34.24 H new ATOM 0 HG12 ILE A 26 19.339 6.400 -2.976 1.00 51.23 H new ATOM 0 HG13 ILE A 26 20.048 5.109 -3.925 1.00 51.23 H new ATOM 0 HG21 ILE A 26 22.383 5.185 -4.617 1.00 72.22 H new ATOM 0 HG22 ILE A 26 23.483 6.430 -3.978 1.00 72.22 H new ATOM 0 HG23 ILE A 26 22.899 5.128 -2.914 1.00 72.22 H new ATOM 0 HD11 ILE A 26 19.451 4.325 -1.687 1.00 64.30 H new ATOM 0 HD12 ILE A 26 21.214 4.259 -1.922 1.00 64.30 H new ATOM 0 HD13 ILE A 26 20.494 5.570 -0.959 1.00 64.30 H new ATOM 422 N GLN A 27 22.829 9.578 -2.796 1.00 74.41 N ATOM 423 CA GLN A 27 23.942 10.468 -3.105 1.00 35.34 C ATOM 424 C GLN A 27 24.851 10.642 -1.893 1.00 0.22 C ATOM 425 O GLN A 27 26.023 10.992 -2.029 1.00 33.33 O ATOM 426 CB GLN A 27 23.420 11.830 -3.566 1.00 20.30 C ATOM 427 CG GLN A 27 24.516 12.861 -3.777 1.00 4.31 C ATOM 428 CD GLN A 27 23.976 14.203 -4.232 1.00 30.33 C ATOM 429 OE1 GLN A 27 23.064 14.758 -3.618 1.00 61.12 O ATOM 430 NE2 GLN A 27 24.537 14.732 -5.313 1.00 20.52 N ATOM 0 H GLN A 27 21.908 10.002 -2.902 1.00 74.41 H new ATOM 0 HA GLN A 27 24.523 10.018 -3.910 1.00 35.34 H new ATOM 0 HB2 GLN A 27 22.869 11.702 -4.497 1.00 20.30 H new ATOM 0 HB3 GLN A 27 22.714 12.208 -2.827 1.00 20.30 H new ATOM 0 HG2 GLN A 27 25.069 12.993 -2.847 1.00 4.31 H new ATOM 0 HG3 GLN A 27 25.223 12.488 -4.518 1.00 4.31 H new ATOM 0 HE21 GLN A 27 25.290 14.237 -5.791 1.00 20.52 H new ATOM 0 HE22 GLN A 27 24.215 15.633 -5.666 1.00 20.52 H new