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 Single : A 15 LYS NZ :NH3+ -104:sc= -0.491 (180deg=-2.09!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.211 X(o=0.21,f=-0.0098) USER MOD ----------------------------------------------------------------- ATOM 225 N LYS A 15 3.930 4.614 -12.412 1.00 41.13 N ATOM 226 CA LYS A 15 5.356 4.388 -12.209 1.00 62.03 C ATOM 227 C LYS A 15 6.127 5.703 -12.254 1.00 45.25 C ATOM 228 O LYS A 15 7.259 5.788 -11.777 1.00 42.11 O ATOM 229 CB LYS A 15 5.898 3.430 -13.273 1.00 30.14 C ATOM 230 CG LYS A 15 5.734 3.942 -14.693 1.00 50.11 C ATOM 231 CD LYS A 15 6.898 4.828 -15.104 1.00 61.24 C ATOM 232 CE LYS A 15 6.416 6.158 -15.662 1.00 3.42 C ATOM 233 NZ LYS A 15 6.395 6.161 -17.151 1.00 31.12 N ATOM 0 HA LYS A 15 5.491 3.941 -11.224 1.00 62.03 H new ATOM 0 HB2 LYS A 15 6.955 3.248 -13.081 1.00 30.14 H new ATOM 0 HB3 LYS A 15 5.388 2.471 -13.180 1.00 30.14 H new ATOM 0 HG2 LYS A 15 5.658 3.098 -15.379 1.00 50.11 H new ATOM 0 HG3 LYS A 15 4.803 4.503 -14.773 1.00 50.11 H new ATOM 0 HD2 LYS A 15 7.543 5.006 -14.243 1.00 61.24 H new ATOM 0 HD3 LYS A 15 7.500 4.315 -15.853 1.00 61.24 H new ATOM 0 HE2 LYS A 15 5.415 6.369 -15.284 1.00 3.42 H new ATOM 0 HE3 LYS A 15 7.066 6.958 -15.307 1.00 3.42 H new ATOM 0 HZ1 LYS A 15 7.206 6.705 -17.509 1.00 31.12 H new ATOM 0 HZ2 LYS A 15 6.452 5.183 -17.501 1.00 31.12 H new ATOM 0 HZ3 LYS A 15 5.512 6.597 -17.485 1.00 31.12 H new ATOM 247 N LYS A 16 5.508 6.728 -12.830 1.00 74.20 N ATOM 248 CA LYS A 16 6.134 8.040 -12.935 1.00 51.34 C ATOM 249 C LYS A 16 5.987 8.819 -11.632 1.00 42.42 C ATOM 250 O LYS A 16 6.925 9.478 -11.183 1.00 24.43 O ATOM 251 CB LYS A 16 5.514 8.833 -14.088 1.00 71.04 C ATOM 252 CG LYS A 16 6.540 9.468 -15.011 1.00 20.21 C ATOM 253 CD LYS A 16 6.023 9.566 -16.436 1.00 62.45 C ATOM 254 CE LYS A 16 4.737 10.373 -16.509 1.00 15.42 C ATOM 255 NZ LYS A 16 4.350 10.676 -17.915 1.00 11.24 N ATOM 0 H LYS A 16 4.572 6.675 -13.232 1.00 74.20 H new ATOM 0 HA LYS A 16 7.196 7.893 -13.132 1.00 51.34 H new ATOM 0 HB2 LYS A 16 4.874 8.170 -14.671 1.00 71.04 H new ATOM 0 HB3 LYS A 16 4.874 9.614 -13.678 1.00 71.04 H new ATOM 0 HG2 LYS A 16 6.793 10.463 -14.646 1.00 20.21 H new ATOM 0 HG3 LYS A 16 7.458 8.880 -14.996 1.00 20.21 H new ATOM 0 HD2 LYS A 16 6.781 10.030 -17.068 1.00 62.45 H new ATOM 0 HD3 LYS A 16 5.848 8.565 -16.830 1.00 62.45 H new ATOM 0 HE2 LYS A 16 3.933 9.820 -16.022 1.00 15.42 H new ATOM 0 HE3 LYS A 16 4.862 11.305 -15.958 1.00 15.42 H new ATOM 0 HZ1 LYS A 16 3.468 11.227 -17.921 1.00 11.24 H new ATOM 0 HZ2 LYS A 16 5.105 11.226 -18.372 1.00 11.24 H new ATOM 0 HZ3 LYS A 16 4.206 9.787 -18.435 1.00 11.24 H new ATOM 269 N ARG A 17 4.805 8.739 -11.030 1.00 23.11 N ATOM 270 CA ARG A 17 4.537 9.436 -9.778 1.00 53.31 C ATOM 271 C ARG A 17 5.364 8.847 -8.639 1.00 51.32 C ATOM 272 O ARG A 17 5.766 9.559 -7.719 1.00 3.43 O ATOM 273 CB ARG A 17 3.048 9.358 -9.435 1.00 31.30 C ATOM 274 CG ARG A 17 2.629 8.021 -8.845 1.00 12.34 C ATOM 275 CD ARG A 17 1.168 7.717 -9.136 1.00 54.21 C ATOM 276 NE ARG A 17 0.271 8.672 -8.491 1.00 54.43 N ATOM 277 CZ ARG A 17 -1.054 8.583 -8.538 1.00 0.35 C ATOM 278 NH1 ARG A 17 -1.632 7.587 -9.194 1.00 52.34 N ATOM 279 NH2 ARG A 17 -1.803 9.492 -7.925 1.00 70.43 N ATOM 0 H ARG A 17 4.018 8.199 -11.389 1.00 23.11 H new ATOM 0 HA ARG A 17 4.819 10.481 -9.906 1.00 53.31 H new ATOM 0 HB2 ARG A 17 2.805 10.150 -8.727 1.00 31.30 H new ATOM 0 HB3 ARG A 17 2.466 9.546 -10.337 1.00 31.30 H new ATOM 0 HG2 ARG A 17 3.255 7.229 -9.255 1.00 12.34 H new ATOM 0 HG3 ARG A 17 2.792 8.031 -7.767 1.00 12.34 H new ATOM 0 HD2 ARG A 17 1.002 7.734 -10.213 1.00 54.21 H new ATOM 0 HD3 ARG A 17 0.932 6.710 -8.793 1.00 54.21 H new ATOM 0 HE ARG A 17 0.684 9.450 -7.976 1.00 54.43 H new ATOM 0 HH11 ARG A 17 -1.060 6.886 -9.665 1.00 52.34 H new ATOM 0 HH12 ARG A 17 -2.649 7.521 -9.228 1.00 52.34 H new ATOM 0 HH21 ARG A 17 -1.361 10.259 -7.418 1.00 70.43 H new ATOM 0 HH22 ARG A 17 -2.820 9.423 -7.961 1.00 70.43 H new ATOM 293 N ILE A 18 5.613 7.544 -8.708 1.00 51.04 N ATOM 294 CA ILE A 18 6.392 6.860 -7.684 1.00 2.21 C ATOM 295 C ILE A 18 7.888 7.025 -7.930 1.00 21.23 C ATOM 296 O ILE A 18 8.691 6.960 -6.999 1.00 64.43 O ATOM 297 CB ILE A 18 6.055 5.359 -7.628 1.00 73.44 C ATOM 298 CG1 ILE A 18 6.408 4.685 -8.956 1.00 23.32 C ATOM 299 CG2 ILE A 18 4.582 5.158 -7.302 1.00 42.43 C ATOM 300 CD1 ILE A 18 7.841 4.204 -9.026 1.00 73.44 C ATOM 0 H ILE A 18 5.286 6.941 -9.463 1.00 51.04 H new ATOM 0 HA ILE A 18 6.130 7.318 -6.730 1.00 2.21 H new ATOM 0 HB ILE A 18 6.648 4.898 -6.838 1.00 73.44 H new ATOM 0 HG12 ILE A 18 5.741 3.838 -9.113 1.00 23.32 H new ATOM 0 HG13 ILE A 18 6.229 5.387 -9.770 1.00 23.32 H new ATOM 0 HG21 ILE A 18 4.360 4.092 -7.266 1.00 42.43 H new ATOM 0 HG22 ILE A 18 4.359 5.608 -6.335 1.00 42.43 H new ATOM 0 HG23 ILE A 18 3.971 5.630 -8.072 1.00 42.43 H new ATOM 0 HD11 ILE A 18 8.021 3.737 -9.994 1.00 73.44 H new ATOM 0 HD12 ILE A 18 8.516 5.051 -8.901 1.00 73.44 H new ATOM 0 HD13 ILE A 18 8.020 3.477 -8.234 1.00 73.44 H new ATOM 312 N SER A 19 8.255 7.240 -9.189 1.00 2.31 N ATOM 313 CA SER A 19 9.655 7.413 -9.558 1.00 63.32 C ATOM 314 C SER A 19 10.234 8.672 -8.920 1.00 63.23 C ATOM 315 O SER A 19 11.450 8.858 -8.883 1.00 30.14 O ATOM 316 CB SER A 19 9.798 7.486 -11.080 1.00 0.33 C ATOM 317 OG SER A 19 10.515 8.645 -11.469 1.00 64.42 O ATOM 0 H SER A 19 7.602 7.299 -9.971 1.00 2.31 H new ATOM 0 HA SER A 19 10.211 6.551 -9.189 1.00 63.32 H new ATOM 0 HB2 SER A 19 10.313 6.597 -11.443 1.00 0.33 H new ATOM 0 HB3 SER A 19 8.811 7.493 -11.541 1.00 0.33 H new ATOM 0 HG SER A 19 10.595 8.668 -12.445 1.00 64.42 H new ATOM 323 N GLU A 20 9.354 9.533 -8.420 1.00 74.12 N ATOM 324 CA GLU A 20 9.777 10.775 -7.784 1.00 40.15 C ATOM 325 C GLU A 20 10.089 10.552 -6.308 1.00 30.45 C ATOM 326 O GLU A 20 11.064 11.085 -5.780 1.00 50.21 O ATOM 327 CB GLU A 20 8.693 11.845 -7.932 1.00 31.22 C ATOM 328 CG GLU A 20 9.234 13.209 -8.325 1.00 55.22 C ATOM 329 CD GLU A 20 8.715 14.321 -7.434 1.00 53.35 C ATOM 330 OE1 GLU A 20 9.079 14.343 -6.240 1.00 71.50 O ATOM 331 OE2 GLU A 20 7.945 15.170 -7.931 1.00 73.41 O ATOM 0 H GLU A 20 8.344 9.394 -8.443 1.00 74.12 H new ATOM 0 HA GLU A 20 10.685 11.117 -8.281 1.00 40.15 H new ATOM 0 HB2 GLU A 20 7.973 11.519 -8.682 1.00 31.22 H new ATOM 0 HB3 GLU A 20 8.153 11.936 -6.990 1.00 31.22 H new ATOM 0 HG2 GLU A 20 10.323 13.191 -8.280 1.00 55.22 H new ATOM 0 HG3 GLU A 20 8.961 13.420 -9.359 1.00 55.22 H new ATOM 338 N GLY A 21 9.252 9.758 -5.645 1.00 41.42 N ATOM 339 CA GLY A 21 9.454 9.478 -4.236 1.00 4.43 C ATOM 340 C GLY A 21 10.433 8.344 -4.005 1.00 11.04 C ATOM 341 O GLY A 21 11.191 8.358 -3.035 1.00 23.25 O ATOM 0 H GLY A 21 8.438 9.304 -6.059 1.00 41.42 H new ATOM 0 HA2 GLY A 21 9.820 10.377 -3.739 1.00 4.43 H new ATOM 0 HA3 GLY A 21 8.497 9.227 -3.778 1.00 4.43 H new ATOM 345 N ILE A 22 10.415 7.359 -4.896 1.00 24.20 N ATOM 346 CA ILE A 22 11.308 6.212 -4.784 1.00 34.34 C ATOM 347 C ILE A 22 12.723 6.572 -5.221 1.00 25.44 C ATOM 348 O ILE A 22 13.684 5.882 -4.878 1.00 53.24 O ATOM 349 CB ILE A 22 10.808 5.025 -5.628 1.00 73.13 C ATOM 350 CG1 ILE A 22 11.484 3.729 -5.177 1.00 31.33 C ATOM 351 CG2 ILE A 22 11.070 5.279 -7.105 1.00 75.43 C ATOM 352 CD1 ILE A 22 11.036 2.511 -5.955 1.00 23.05 C ATOM 0 H ILE A 22 9.792 7.332 -5.703 1.00 24.20 H new ATOM 0 HA ILE A 22 11.318 5.921 -3.733 1.00 34.34 H new ATOM 0 HB ILE A 22 9.733 4.921 -5.482 1.00 73.13 H new ATOM 0 HG12 ILE A 22 12.564 3.838 -5.278 1.00 31.33 H new ATOM 0 HG13 ILE A 22 11.277 3.570 -4.119 1.00 31.33 H new ATOM 0 HG21 ILE A 22 10.711 4.432 -7.689 1.00 75.43 H new ATOM 0 HG22 ILE A 22 10.546 6.183 -7.417 1.00 75.43 H new ATOM 0 HG23 ILE A 22 12.140 5.405 -7.268 1.00 75.43 H new ATOM 0 HD11 ILE A 22 11.556 1.629 -5.581 1.00 23.05 H new ATOM 0 HD12 ILE A 22 9.961 2.377 -5.834 1.00 23.05 H new ATOM 0 HD13 ILE A 22 11.268 2.648 -7.011 1.00 23.05 H new ATOM 364 N ALA A 23 12.845 7.657 -5.978 1.00 3.25 N ATOM 365 CA ALA A 23 14.144 8.111 -6.458 1.00 42.52 C ATOM 366 C ALA A 23 14.975 8.699 -5.322 1.00 63.54 C ATOM 367 O ALA A 23 16.187 8.490 -5.256 1.00 1.32 O ATOM 368 CB ALA A 23 13.967 9.136 -7.569 1.00 60.22 C ATOM 0 H ALA A 23 12.060 8.238 -6.272 1.00 3.25 H new ATOM 0 HA ALA A 23 14.678 7.248 -6.855 1.00 42.52 H new ATOM 0 HB1 ALA A 23 14.945 9.467 -7.918 1.00 60.22 H new ATOM 0 HB2 ALA A 23 13.420 8.685 -8.397 1.00 60.22 H new ATOM 0 HB3 ALA A 23 13.409 9.992 -7.189 1.00 60.22 H new ATOM 374 N ILE A 24 14.317 9.433 -4.432 1.00 72.21 N ATOM 375 CA ILE A 24 14.996 10.049 -3.299 1.00 52.32 C ATOM 376 C ILE A 24 15.026 9.110 -2.098 1.00 74.25 C ATOM 377 O ILE A 24 15.909 9.203 -1.247 1.00 31.53 O ATOM 378 CB ILE A 24 14.318 11.369 -2.887 1.00 50.50 C ATOM 379 CG1 ILE A 24 12.929 11.096 -2.308 1.00 34.54 C ATOM 380 CG2 ILE A 24 14.225 12.311 -4.078 1.00 52.41 C ATOM 381 CD1 ILE A 24 12.877 11.176 -0.798 1.00 21.51 C ATOM 0 H ILE A 24 13.314 9.616 -4.473 1.00 72.21 H new ATOM 0 HA ILE A 24 16.017 10.258 -3.619 1.00 52.32 H new ATOM 0 HB ILE A 24 14.924 11.846 -2.117 1.00 50.50 H new ATOM 0 HG12 ILE A 24 12.223 11.813 -2.726 1.00 34.54 H new ATOM 0 HG13 ILE A 24 12.601 10.105 -2.623 1.00 34.54 H new ATOM 0 HG21 ILE A 24 13.744 13.239 -3.771 1.00 52.41 H new ATOM 0 HG22 ILE A 24 15.227 12.527 -4.450 1.00 52.41 H new ATOM 0 HG23 ILE A 24 13.638 11.842 -4.868 1.00 52.41 H new ATOM 0 HD11 ILE A 24 11.862 10.972 -0.458 1.00 21.51 H new ATOM 0 HD12 ILE A 24 13.558 10.440 -0.371 1.00 21.51 H new ATOM 0 HD13 ILE A 24 13.173 12.174 -0.476 1.00 21.51 H new ATOM 393 N ALA A 25 14.055 8.204 -2.039 1.00 30.13 N ATOM 394 CA ALA A 25 13.972 7.244 -0.945 1.00 0.33 C ATOM 395 C ALA A 25 15.081 6.202 -1.044 1.00 35.24 C ATOM 396 O ALA A 25 15.611 5.749 -0.029 1.00 63.42 O ATOM 397 CB ALA A 25 12.609 6.569 -0.937 1.00 73.24 C ATOM 0 H ALA A 25 13.315 8.115 -2.736 1.00 30.13 H new ATOM 0 HA ALA A 25 14.101 7.786 -0.008 1.00 0.33 H new ATOM 0 HB1 ALA A 25 12.561 5.855 -0.115 1.00 73.24 H new ATOM 0 HB2 ALA A 25 11.831 7.322 -0.809 1.00 73.24 H new ATOM 0 HB3 ALA A 25 12.456 6.046 -1.881 1.00 73.24 H new ATOM 403 N ILE A 26 15.425 5.825 -2.271 1.00 15.54 N ATOM 404 CA ILE A 26 16.470 4.836 -2.501 1.00 3.52 C ATOM 405 C ILE A 26 17.837 5.501 -2.625 1.00 23.43 C ATOM 406 O ILE A 26 18.866 4.879 -2.360 1.00 71.01 O ATOM 407 CB ILE A 26 16.195 4.012 -3.772 1.00 44.03 C ATOM 408 CG1 ILE A 26 14.855 3.284 -3.654 1.00 71.33 C ATOM 409 CG2 ILE A 26 17.324 3.021 -4.015 1.00 35.52 C ATOM 410 CD1 ILE A 26 14.734 2.440 -2.405 1.00 32.50 C ATOM 0 H ILE A 26 14.995 6.190 -3.121 1.00 15.54 H new ATOM 0 HA ILE A 26 16.469 4.169 -1.639 1.00 3.52 H new ATOM 0 HB ILE A 26 16.144 4.690 -4.624 1.00 44.03 H new ATOM 0 HG12 ILE A 26 14.050 4.018 -3.666 1.00 71.33 H new ATOM 0 HG13 ILE A 26 14.719 2.647 -4.528 1.00 71.33 H new ATOM 0 HG21 ILE A 26 17.115 2.446 -4.917 1.00 35.52 H new ATOM 0 HG22 ILE A 26 18.262 3.562 -4.138 1.00 35.52 H new ATOM 0 HG23 ILE A 26 17.404 2.345 -3.164 1.00 35.52 H new ATOM 0 HD11 ILE A 26 13.759 1.953 -2.388 1.00 32.50 H new ATOM 0 HD12 ILE A 26 15.518 1.682 -2.400 1.00 32.50 H new ATOM 0 HD13 ILE A 26 14.838 3.075 -1.525 1.00 32.50 H new ATOM 422 N GLN A 27 17.839 6.767 -3.027 1.00 44.41 N ATOM 423 CA GLN A 27 19.081 7.516 -3.185 1.00 15.33 C ATOM 424 C GLN A 27 19.859 7.562 -1.874 1.00 13.52 C ATOM 425 O GLN A 27 21.072 7.765 -1.867 1.00 41.14 O ATOM 426 CB GLN A 27 18.786 8.938 -3.667 1.00 35.32 C ATOM 427 CG GLN A 27 20.019 9.823 -3.743 1.00 62.53 C ATOM 428 CD GLN A 27 21.026 9.333 -4.765 1.00 63.21 C ATOM 429 OE1 GLN A 27 20.802 9.432 -5.972 1.00 0.22 O ATOM 430 NE2 GLN A 27 22.144 8.800 -4.286 1.00 45.15 N ATOM 0 H GLN A 27 16.996 7.296 -3.249 1.00 44.41 H new ATOM 0 HA GLN A 27 19.691 7.006 -3.931 1.00 15.33 H new ATOM 0 HB2 GLN A 27 18.322 8.890 -4.652 1.00 35.32 H new ATOM 0 HB3 GLN A 27 18.060 9.397 -2.995 1.00 35.32 H new ATOM 0 HG2 GLN A 27 19.717 10.840 -3.994 1.00 62.53 H new ATOM 0 HG3 GLN A 27 20.493 9.865 -2.762 1.00 62.53 H new ATOM 0 HE21 GLN A 27 22.288 8.738 -3.278 1.00 45.15 H new ATOM 0 HE22 GLN A 27 22.858 8.453 -4.926 1.00 45.15 H new