USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 80 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 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 315 N TYR A 26 -11.429 -0.034 -3.223 1.00 54.53 N ATOM 316 CA TYR A 26 -10.048 -0.405 -2.967 1.00 34.34 C ATOM 317 C TYR A 26 -9.498 0.336 -1.747 1.00 15.54 C ATOM 318 O TYR A 26 -8.754 -0.235 -0.952 1.00 4.01 O ATOM 319 CB TYR A 26 -9.260 0.021 -4.206 1.00 45.32 C ATOM 320 CG TYR A 26 -8.265 1.156 -3.951 1.00 74.21 C ATOM 321 CD1 TYR A 26 -7.216 0.970 -3.074 1.00 71.12 C ATOM 322 CD2 TYR A 26 -8.418 2.366 -4.598 1.00 61.50 C ATOM 323 CE1 TYR A 26 -6.280 2.038 -2.834 1.00 74.31 C ATOM 324 CE2 TYR A 26 -7.482 3.433 -4.358 1.00 12.41 C ATOM 325 CZ TYR A 26 -6.460 3.217 -3.488 1.00 23.22 C ATOM 326 OH TYR A 26 -5.576 4.225 -3.261 1.00 40.40 O ATOM 0 HA TYR A 26 -9.969 -1.474 -2.769 1.00 34.34 H new ATOM 0 HB2 TYR A 26 -8.719 -0.842 -4.595 1.00 45.32 H new ATOM 0 HB3 TYR A 26 -9.961 0.333 -4.980 1.00 45.32 H new ATOM 0 HD1 TYR A 26 -7.097 0.024 -2.568 1.00 71.12 H new ATOM 0 HD2 TYR A 26 -9.239 2.512 -5.284 1.00 61.50 H new ATOM 0 HE1 TYR A 26 -5.454 1.906 -2.151 1.00 74.31 H new ATOM 0 HE2 TYR A 26 -7.589 4.384 -4.858 1.00 12.41 H new ATOM 0 HH TYR A 26 -5.827 5.007 -3.796 1.00 40.40 H new ATOM 336 N ALA A 27 -9.887 1.598 -1.636 1.00 51.34 N ATOM 337 CA ALA A 27 -9.442 2.424 -0.527 1.00 14.23 C ATOM 338 C ALA A 27 -10.235 2.055 0.728 1.00 34.54 C ATOM 339 O ALA A 27 -9.931 2.529 1.822 1.00 64.43 O ATOM 340 CB ALA A 27 -9.592 3.901 -0.897 1.00 52.12 C ATOM 0 H ALA A 27 -10.506 2.068 -2.296 1.00 51.34 H new ATOM 0 HA ALA A 27 -8.388 2.246 -0.316 1.00 14.23 H new ATOM 0 HB1 ALA A 27 -9.258 4.520 -0.065 1.00 52.12 H new ATOM 0 HB2 ALA A 27 -8.987 4.119 -1.777 1.00 52.12 H new ATOM 0 HB3 ALA A 27 -10.638 4.117 -1.113 1.00 52.12 H new ATOM 346 N LYS A 28 -11.238 1.211 0.529 1.00 3.32 N ATOM 347 CA LYS A 28 -12.077 0.773 1.631 1.00 21.53 C ATOM 348 C LYS A 28 -11.384 -0.375 2.369 1.00 42.11 C ATOM 349 O LYS A 28 -11.393 -0.423 3.598 1.00 12.10 O ATOM 350 CB LYS A 28 -13.480 0.423 1.130 1.00 2.25 C ATOM 351 CG LYS A 28 -14.038 -0.795 1.869 1.00 60.11 C ATOM 352 CD LYS A 28 -15.405 -1.196 1.311 1.00 51.43 C ATOM 353 CE LYS A 28 -16.378 -1.541 2.440 1.00 54.34 C ATOM 354 NZ LYS A 28 -16.891 -0.307 3.077 1.00 74.32 N ATOM 0 H LYS A 28 -11.488 0.819 -0.379 1.00 3.32 H new ATOM 0 HA LYS A 28 -12.212 1.580 2.351 1.00 21.53 H new ATOM 0 HB2 LYS A 28 -14.144 1.275 1.273 1.00 2.25 H new ATOM 0 HB3 LYS A 28 -13.448 0.220 0.060 1.00 2.25 H new ATOM 0 HG2 LYS A 28 -13.344 -1.630 1.776 1.00 60.11 H new ATOM 0 HG3 LYS A 28 -14.127 -0.571 2.932 1.00 60.11 H new ATOM 0 HD2 LYS A 28 -15.811 -0.380 0.713 1.00 51.43 H new ATOM 0 HD3 LYS A 28 -15.294 -2.053 0.647 1.00 51.43 H new ATOM 0 HE2 LYS A 28 -17.209 -2.126 2.046 1.00 54.34 H new ATOM 0 HE3 LYS A 28 -15.876 -2.160 3.184 1.00 54.34 H new ATOM 0 HZ1 LYS A 28 -17.550 -0.559 3.841 1.00 74.32 H new ATOM 0 HZ2 LYS A 28 -16.096 0.237 3.470 1.00 74.32 H new ATOM 0 HZ3 LYS A 28 -17.387 0.269 2.368 1.00 74.32 H new ATOM 367 N ARG A 29 -10.799 -1.271 1.587 1.00 11.24 N ATOM 368 CA ARG A 29 -10.103 -2.415 2.151 1.00 4.30 C ATOM 369 C ARG A 29 -8.709 -2.004 2.631 1.00 70.02 C ATOM 370 O ARG A 29 -8.265 -2.430 3.696 1.00 41.21 O ATOM 371 CB ARG A 29 -9.970 -3.540 1.123 1.00 45.21 C ATOM 372 CG ARG A 29 -11.286 -3.757 0.374 1.00 32.24 C ATOM 373 CD ARG A 29 -12.394 -4.200 1.332 1.00 74.11 C ATOM 374 NE ARG A 29 -13.648 -4.435 0.581 1.00 62.40 N ATOM 375 CZ ARG A 29 -14.878 -4.415 1.137 1.00 71.45 C ATOM 376 NH1 ARG A 29 -15.030 -4.170 2.455 1.00 34.23 N ATOM 377 NH2 ARG A 29 -15.930 -4.639 0.371 1.00 62.21 N ATOM 0 H ARG A 29 -10.793 -1.228 0.568 1.00 11.24 H new ATOM 0 HA ARG A 29 -10.690 -2.777 2.995 1.00 4.30 H new ATOM 0 HB2 ARG A 29 -9.179 -3.297 0.413 1.00 45.21 H new ATOM 0 HB3 ARG A 29 -9.676 -4.462 1.624 1.00 45.21 H new ATOM 0 HG2 ARG A 29 -11.580 -2.835 -0.127 1.00 32.24 H new ATOM 0 HG3 ARG A 29 -11.148 -4.510 -0.401 1.00 32.24 H new ATOM 0 HD2 ARG A 29 -12.095 -5.111 1.851 1.00 74.11 H new ATOM 0 HD3 ARG A 29 -12.554 -3.437 2.094 1.00 74.11 H new ATOM 0 HE ARG A 29 -13.578 -4.624 -0.419 1.00 62.40 H new ATOM 0 HH11 ARG A 29 -14.212 -3.998 3.039 1.00 34.23 H new ATOM 0 HH12 ARG A 29 -15.963 -4.157 2.867 1.00 34.23 H new ATOM 0 HH21 ARG A 29 -15.806 -4.823 -0.624 1.00 62.21 H new ATOM 0 HH22 ARG A 29 -16.867 -4.628 0.775 1.00 62.21 H new ATOM 390 N ILE A 30 -8.058 -1.181 1.821 1.00 30.55 N ATOM 391 CA ILE A 30 -6.724 -0.709 2.150 1.00 1.41 C ATOM 392 C ILE A 30 -6.633 -0.459 3.657 1.00 42.42 C ATOM 393 O ILE A 30 -5.825 -1.080 4.345 1.00 21.40 O ATOM 394 CB ILE A 30 -6.364 0.512 1.301 1.00 11.42 C ATOM 395 CG1 ILE A 30 -6.271 0.142 -0.180 1.00 42.04 C ATOM 396 CG2 ILE A 30 -5.081 1.174 1.809 1.00 52.14 C ATOM 397 CD1 ILE A 30 -4.816 0.137 -0.654 1.00 21.13 C ATOM 0 H ILE A 30 -8.430 -0.830 0.939 1.00 30.55 H new ATOM 0 HA ILE A 30 -5.980 -1.468 1.907 1.00 1.41 H new ATOM 0 HB ILE A 30 -7.165 1.245 1.399 1.00 11.42 H new ATOM 0 HG12 ILE A 30 -6.713 -0.841 -0.341 1.00 42.04 H new ATOM 0 HG13 ILE A 30 -6.848 0.852 -0.773 1.00 42.04 H new ATOM 0 HG21 ILE A 30 -4.848 2.039 1.188 1.00 52.14 H new ATOM 0 HG22 ILE A 30 -5.221 1.495 2.841 1.00 52.14 H new ATOM 0 HG23 ILE A 30 -4.259 0.460 1.760 1.00 52.14 H new ATOM 0 HD11 ILE A 30 -4.778 -0.129 -1.710 1.00 21.13 H new ATOM 0 HD12 ILE A 30 -4.384 1.128 -0.514 1.00 21.13 H new ATOM 0 HD13 ILE A 30 -4.247 -0.591 -0.076 1.00 21.13 H new ATOM 409 N ALA A 31 -7.473 0.453 4.125 1.00 62.21 N ATOM 410 CA ALA A 31 -7.497 0.793 5.537 1.00 32.44 C ATOM 411 C ALA A 31 -7.346 -0.484 6.367 1.00 13.23 C ATOM 412 O ALA A 31 -6.452 -0.581 7.206 1.00 2.01 O ATOM 413 CB ALA A 31 -8.789 1.548 5.859 1.00 64.33 C ATOM 0 H ALA A 31 -8.142 0.967 3.551 1.00 62.21 H new ATOM 0 HA ALA A 31 -6.664 1.450 5.788 1.00 32.44 H new ATOM 0 HB1 ALA A 31 -8.807 1.803 6.919 1.00 64.33 H new ATOM 0 HB2 ALA A 31 -8.835 2.461 5.265 1.00 64.33 H new ATOM 0 HB3 ALA A 31 -9.647 0.918 5.623 1.00 64.33 H new ATOM 419 N GLU A 32 -8.235 -1.431 6.104 1.00 4.04 N ATOM 420 CA GLU A 32 -8.211 -2.697 6.817 1.00 74.35 C ATOM 421 C GLU A 32 -6.781 -3.236 6.895 1.00 14.25 C ATOM 422 O GLU A 32 -6.266 -3.480 7.985 1.00 4.01 O ATOM 423 CB GLU A 32 -9.145 -3.715 6.157 1.00 45.52 C ATOM 424 CG GLU A 32 -10.553 -3.140 5.991 1.00 2.11 C ATOM 425 CD GLU A 32 -11.615 -4.212 6.242 1.00 54.13 C ATOM 426 OE1 GLU A 32 -11.731 -4.719 7.367 1.00 21.04 O ATOM 427 OE2 GLU A 32 -12.338 -4.514 5.216 1.00 3.24 O ATOM 0 H GLU A 32 -8.976 -1.347 5.408 1.00 4.04 H new ATOM 0 HA GLU A 32 -8.570 -2.527 7.832 1.00 74.35 H new ATOM 0 HB2 GLU A 32 -8.748 -4.000 5.183 1.00 45.52 H new ATOM 0 HB3 GLU A 32 -9.187 -4.621 6.762 1.00 45.52 H new ATOM 0 HG2 GLU A 32 -10.696 -2.312 6.685 1.00 2.11 H new ATOM 0 HG3 GLU A 32 -10.669 -2.736 4.985 1.00 2.11 H new ATOM 435 N ALA A 33 -6.181 -3.405 5.726 1.00 34.04 N ATOM 436 CA ALA A 33 -4.821 -3.910 5.650 1.00 71.15 C ATOM 437 C ALA A 33 -3.903 -3.020 6.490 1.00 71.30 C ATOM 438 O ALA A 33 -3.001 -3.515 7.164 1.00 2.52 O ATOM 439 CB ALA A 33 -4.384 -3.980 4.185 1.00 53.21 C ATOM 0 H ALA A 33 -6.612 -3.201 4.824 1.00 34.04 H new ATOM 0 HA ALA A 33 -4.763 -4.920 6.057 1.00 71.15 H new ATOM 0 HB1 ALA A 33 -3.364 -4.359 4.127 1.00 53.21 H new ATOM 0 HB2 ALA A 33 -5.050 -4.647 3.638 1.00 53.21 H new ATOM 0 HB3 ALA A 33 -4.427 -2.984 3.745 1.00 53.21 H new ATOM 445 N MET A 34 -4.165 -1.723 6.422 1.00 20.32 N ATOM 446 CA MET A 34 -3.374 -0.760 7.168 1.00 5.05 C ATOM 447 C MET A 34 -3.944 -0.553 8.573 1.00 2.51 C ATOM 448 O MET A 34 -3.658 0.454 9.220 1.00 34.34 O ATOM 449 CB MET A 34 -3.357 0.575 6.422 1.00 50.33 C ATOM 450 CG MET A 34 -2.774 0.411 5.017 1.00 64.42 C ATOM 451 SD MET A 34 -0.991 0.358 5.098 1.00 33.23 S ATOM 452 CE MET A 34 -0.617 -0.080 3.409 1.00 64.01 C ATOM 0 H MET A 34 -4.914 -1.317 5.862 1.00 20.32 H new ATOM 0 HA MET A 34 -2.359 -1.147 7.261 1.00 5.05 H new ATOM 0 HB2 MET A 34 -4.370 0.971 6.355 1.00 50.33 H new ATOM 0 HB3 MET A 34 -2.767 1.301 6.982 1.00 50.33 H new ATOM 0 HG2 MET A 34 -3.153 -0.504 4.562 1.00 64.42 H new ATOM 0 HG3 MET A 34 -3.093 1.238 4.383 1.00 64.42 H new ATOM 0 HE1 MET A 34 0.463 -0.156 3.283 1.00 64.01 H new ATOM 0 HE2 MET A 34 -1.078 -1.039 3.171 1.00 64.01 H new ATOM 0 HE3 MET A 34 -1.007 0.686 2.739 1.00 64.01 H new ATOM 462 N ALA A 35 -4.739 -1.521 9.003 1.00 54.20 N ATOM 463 CA ALA A 35 -5.352 -1.457 10.319 1.00 72.01 C ATOM 464 C ALA A 35 -5.147 -2.792 11.038 1.00 60.15 C ATOM 465 O ALA A 35 -6.095 -3.554 11.222 1.00 0.23 O ATOM 466 CB ALA A 35 -6.831 -1.093 10.176 1.00 14.03 C ATOM 0 H ALA A 35 -4.973 -2.354 8.464 1.00 54.20 H new ATOM 0 HA ALA A 35 -4.882 -0.681 10.924 1.00 72.01 H new ATOM 0 HB1 ALA A 35 -7.291 -1.045 11.163 1.00 14.03 H new ATOM 0 HB2 ALA A 35 -6.921 -0.124 9.686 1.00 14.03 H new ATOM 0 HB3 ALA A 35 -7.336 -1.851 9.577 1.00 14.03 H new