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 -7.804 2.306 -3.007 1.00 72.10 N ATOM 316 CA TYR A 26 -7.167 2.721 -1.769 1.00 25.40 C ATOM 317 C TYR A 26 -7.918 2.171 -0.555 1.00 2.45 C ATOM 318 O TYR A 26 -7.313 1.584 0.341 1.00 65.02 O ATOM 319 CB TYR A 26 -7.238 4.249 -1.749 1.00 63.24 C ATOM 320 CG TYR A 26 -8.073 4.818 -0.601 1.00 1.10 C ATOM 321 CD1 TYR A 26 -7.678 4.615 0.706 1.00 35.00 C ATOM 322 CD2 TYR A 26 -9.221 5.535 -0.872 1.00 22.23 C ATOM 323 CE1 TYR A 26 -8.465 5.151 1.787 1.00 64.10 C ATOM 324 CE2 TYR A 26 -10.007 6.071 0.209 1.00 21.32 C ATOM 325 CZ TYR A 26 -9.590 5.852 1.485 1.00 0.32 C ATOM 326 OH TYR A 26 -10.332 6.358 2.506 1.00 14.41 O ATOM 0 HA TYR A 26 -6.143 2.350 -1.721 1.00 25.40 H new ATOM 0 HB2 TYR A 26 -6.226 4.649 -1.681 1.00 63.24 H new ATOM 0 HB3 TYR A 26 -7.655 4.596 -2.695 1.00 63.24 H new ATOM 0 HD1 TYR A 26 -6.779 4.055 0.918 1.00 35.00 H new ATOM 0 HD2 TYR A 26 -9.530 5.694 -1.895 1.00 22.23 H new ATOM 0 HE1 TYR A 26 -8.168 4.999 2.814 1.00 64.10 H new ATOM 0 HE2 TYR A 26 -10.907 6.634 0.011 1.00 21.32 H new ATOM 0 HH TYR A 26 -11.106 6.836 2.142 1.00 14.41 H new ATOM 336 N ALA A 27 -9.226 2.382 -0.563 1.00 22.00 N ATOM 337 CA ALA A 27 -10.066 1.915 0.527 1.00 51.32 C ATOM 338 C ALA A 27 -10.048 0.386 0.560 1.00 22.21 C ATOM 339 O ALA A 27 -10.444 -0.222 1.554 1.00 44.23 O ATOM 340 CB ALA A 27 -11.479 2.478 0.359 1.00 20.12 C ATOM 0 H ALA A 27 -9.725 2.870 -1.307 1.00 22.00 H new ATOM 0 HA ALA A 27 -9.685 2.270 1.485 1.00 51.32 H new ATOM 0 HB1 ALA A 27 -12.110 2.128 1.176 1.00 20.12 H new ATOM 0 HB2 ALA A 27 -11.440 3.567 0.371 1.00 20.12 H new ATOM 0 HB3 ALA A 27 -11.895 2.140 -0.590 1.00 20.12 H new ATOM 346 N LYS A 28 -9.584 -0.193 -0.538 1.00 12.31 N ATOM 347 CA LYS A 28 -9.509 -1.640 -0.647 1.00 10.31 C ATOM 348 C LYS A 28 -8.190 -2.125 -0.042 1.00 43.45 C ATOM 349 O LYS A 28 -8.177 -3.049 0.769 1.00 71.02 O ATOM 350 CB LYS A 28 -9.719 -2.079 -2.097 1.00 74.52 C ATOM 351 CG LYS A 28 -8.382 -2.221 -2.827 1.00 20.03 C ATOM 352 CD LYS A 28 -8.584 -2.767 -4.242 1.00 33.04 C ATOM 353 CE LYS A 28 -8.059 -4.199 -4.357 1.00 32.42 C ATOM 354 NZ LYS A 28 -9.110 -5.096 -4.888 1.00 54.43 N ATOM 0 H LYS A 28 -9.256 0.314 -1.360 1.00 12.31 H new ATOM 0 HA LYS A 28 -10.312 -2.107 -0.077 1.00 10.31 H new ATOM 0 HB2 LYS A 28 -10.252 -3.030 -2.119 1.00 74.52 H new ATOM 0 HB3 LYS A 28 -10.344 -1.351 -2.614 1.00 74.52 H new ATOM 0 HG2 LYS A 28 -7.885 -1.252 -2.875 1.00 20.03 H new ATOM 0 HG3 LYS A 28 -7.727 -2.888 -2.266 1.00 20.03 H new ATOM 0 HD2 LYS A 28 -9.643 -2.743 -4.497 1.00 33.04 H new ATOM 0 HD3 LYS A 28 -8.069 -2.128 -4.959 1.00 33.04 H new ATOM 0 HE2 LYS A 28 -7.188 -4.222 -5.012 1.00 32.42 H new ATOM 0 HE3 LYS A 28 -7.731 -4.552 -3.379 1.00 32.42 H new ATOM 0 HZ1 LYS A 28 -8.737 -6.064 -4.960 1.00 54.43 H new ATOM 0 HZ2 LYS A 28 -9.930 -5.088 -4.248 1.00 54.43 H new ATOM 0 HZ3 LYS A 28 -9.403 -4.768 -5.830 1.00 54.43 H new ATOM 367 N ARG A 29 -7.111 -1.479 -0.461 1.00 53.31 N ATOM 368 CA ARG A 29 -5.790 -1.832 0.029 1.00 61.42 C ATOM 369 C ARG A 29 -5.691 -1.563 1.532 1.00 73.13 C ATOM 370 O ARG A 29 -5.198 -2.401 2.285 1.00 3.10 O ATOM 371 CB ARG A 29 -4.702 -1.038 -0.697 1.00 54.11 C ATOM 372 CG ARG A 29 -3.423 -0.970 0.139 1.00 42.32 C ATOM 373 CD ARG A 29 -2.878 -2.371 0.423 1.00 32.00 C ATOM 374 NE ARG A 29 -1.470 -2.466 -0.021 1.00 25.14 N ATOM 375 CZ ARG A 29 -0.669 -3.525 0.223 1.00 30.44 C ATOM 376 NH1 ARG A 29 -1.133 -4.591 0.911 1.00 42.22 N ATOM 377 NH2 ARG A 29 0.574 -3.504 -0.220 1.00 41.11 N ATOM 0 H ARG A 29 -7.125 -0.713 -1.135 1.00 53.31 H new ATOM 0 HA ARG A 29 -5.639 -2.894 -0.164 1.00 61.42 H new ATOM 0 HB2 ARG A 29 -4.488 -1.504 -1.659 1.00 54.11 H new ATOM 0 HB3 ARG A 29 -5.060 -0.029 -0.904 1.00 54.11 H new ATOM 0 HG2 ARG A 29 -2.671 -0.383 -0.388 1.00 42.32 H new ATOM 0 HG3 ARG A 29 -3.626 -0.457 1.079 1.00 42.32 H new ATOM 0 HD2 ARG A 29 -2.947 -2.588 1.489 1.00 32.00 H new ATOM 0 HD3 ARG A 29 -3.482 -3.117 -0.094 1.00 32.00 H new ATOM 0 HE ARG A 29 -1.080 -1.682 -0.544 1.00 25.14 H new ATOM 0 HH11 ARG A 29 -2.095 -4.600 1.250 1.00 42.22 H new ATOM 0 HH12 ARG A 29 -0.521 -5.387 1.091 1.00 42.22 H new ATOM 0 HH21 ARG A 29 0.917 -2.695 -0.739 1.00 41.11 H new ATOM 0 HH22 ARG A 29 1.192 -4.296 -0.044 1.00 41.11 H new ATOM 390 N ILE A 30 -6.169 -0.391 1.923 1.00 2.20 N ATOM 391 CA ILE A 30 -6.141 -0.001 3.322 1.00 3.35 C ATOM 392 C ILE A 30 -6.385 -1.233 4.196 1.00 54.30 C ATOM 393 O ILE A 30 -5.527 -1.616 4.989 1.00 21.20 O ATOM 394 CB ILE A 30 -7.126 1.141 3.580 1.00 3.42 C ATOM 395 CG1 ILE A 30 -6.715 2.402 2.817 1.00 51.30 C ATOM 396 CG2 ILE A 30 -7.281 1.404 5.080 1.00 63.25 C ATOM 397 CD1 ILE A 30 -6.323 3.523 3.781 1.00 4.53 C ATOM 0 H ILE A 30 -6.578 0.301 1.295 1.00 2.20 H new ATOM 0 HA ILE A 30 -5.159 0.390 3.589 1.00 3.35 H new ATOM 0 HB ILE A 30 -8.104 0.840 3.203 1.00 3.42 H new ATOM 0 HG12 ILE A 30 -5.877 2.175 2.157 1.00 51.30 H new ATOM 0 HG13 ILE A 30 -7.538 2.733 2.184 1.00 51.30 H new ATOM 0 HG21 ILE A 30 -7.986 2.220 5.235 1.00 63.25 H new ATOM 0 HG22 ILE A 30 -7.653 0.505 5.571 1.00 63.25 H new ATOM 0 HG23 ILE A 30 -6.314 1.675 5.504 1.00 63.25 H new ATOM 0 HD11 ILE A 30 -6.035 4.408 3.213 1.00 4.53 H new ATOM 0 HD12 ILE A 30 -7.170 3.764 4.423 1.00 4.53 H new ATOM 0 HD13 ILE A 30 -5.484 3.198 4.395 1.00 4.53 H new ATOM 409 N ALA A 31 -7.561 -1.819 4.021 1.00 44.21 N ATOM 410 CA ALA A 31 -7.929 -3.000 4.783 1.00 11.43 C ATOM 411 C ALA A 31 -6.724 -3.938 4.877 1.00 40.52 C ATOM 412 O ALA A 31 -6.343 -4.357 5.968 1.00 24.14 O ATOM 413 CB ALA A 31 -9.141 -3.670 4.133 1.00 63.04 C ATOM 0 H ALA A 31 -8.271 -1.498 3.363 1.00 44.21 H new ATOM 0 HA ALA A 31 -8.214 -2.727 5.799 1.00 11.43 H new ATOM 0 HB1 ALA A 31 -9.417 -4.556 4.705 1.00 63.04 H new ATOM 0 HB2 ALA A 31 -9.978 -2.972 4.118 1.00 63.04 H new ATOM 0 HB3 ALA A 31 -8.892 -3.960 3.112 1.00 63.04 H new ATOM 419 N GLU A 32 -6.158 -4.239 3.717 1.00 21.05 N ATOM 420 CA GLU A 32 -5.004 -5.120 3.655 1.00 42.32 C ATOM 421 C GLU A 32 -3.935 -4.666 4.651 1.00 0.20 C ATOM 422 O GLU A 32 -3.523 -5.435 5.518 1.00 13.33 O ATOM 423 CB GLU A 32 -4.438 -5.182 2.235 1.00 73.15 C ATOM 424 CG GLU A 32 -5.529 -5.546 1.225 1.00 14.54 C ATOM 425 CD GLU A 32 -4.984 -6.474 0.139 1.00 62.32 C ATOM 426 OE1 GLU A 32 -4.092 -6.077 -0.626 1.00 72.10 O ATOM 427 OE2 GLU A 32 -5.518 -7.648 0.106 1.00 55.24 O ATOM 0 H GLU A 32 -6.477 -3.889 2.814 1.00 21.05 H new ATOM 0 HA GLU A 32 -5.324 -6.125 3.928 1.00 42.32 H new ATOM 0 HB2 GLU A 32 -4.000 -4.219 1.972 1.00 73.15 H new ATOM 0 HB3 GLU A 32 -3.636 -5.919 2.191 1.00 73.15 H new ATOM 0 HG2 GLU A 32 -6.359 -6.031 1.740 1.00 14.54 H new ATOM 0 HG3 GLU A 32 -5.924 -4.639 0.768 1.00 14.54 H new ATOM 435 N ALA A 33 -3.516 -3.419 4.494 1.00 52.34 N ATOM 436 CA ALA A 33 -2.503 -2.853 5.369 1.00 72.35 C ATOM 437 C ALA A 33 -2.916 -3.069 6.826 1.00 54.31 C ATOM 438 O ALA A 33 -2.177 -3.673 7.602 1.00 51.53 O ATOM 439 CB ALA A 33 -2.305 -1.374 5.031 1.00 21.22 C ATOM 0 H ALA A 33 -3.860 -2.784 3.773 1.00 52.34 H new ATOM 0 HA ALA A 33 -1.545 -3.352 5.221 1.00 72.35 H new ATOM 0 HB1 ALA A 33 -1.545 -0.949 5.687 1.00 21.22 H new ATOM 0 HB2 ALA A 33 -1.984 -1.278 3.994 1.00 21.22 H new ATOM 0 HB3 ALA A 33 -3.245 -0.840 5.171 1.00 21.22 H new ATOM 445 N MET A 34 -4.096 -2.563 7.154 1.00 72.01 N ATOM 446 CA MET A 34 -4.617 -2.692 8.504 1.00 24.54 C ATOM 447 C MET A 34 -4.830 -4.163 8.871 1.00 2.53 C ATOM 448 O MET A 34 -5.053 -4.489 10.036 1.00 72.21 O ATOM 449 CB MET A 34 -5.945 -1.941 8.614 1.00 3.11 C ATOM 450 CG MET A 34 -5.737 -0.434 8.448 1.00 33.13 C ATOM 451 SD MET A 34 -6.836 0.457 9.537 1.00 72.23 S ATOM 452 CE MET A 34 -6.212 2.115 9.318 1.00 74.12 C ATOM 0 H MET A 34 -4.706 -2.063 6.508 1.00 72.01 H new ATOM 0 HA MET A 34 -3.891 -2.265 9.196 1.00 24.54 H new ATOM 0 HB2 MET A 34 -6.636 -2.303 7.852 1.00 3.11 H new ATOM 0 HB3 MET A 34 -6.403 -2.144 9.582 1.00 3.11 H new ATOM 0 HG2 MET A 34 -4.702 -0.175 8.671 1.00 33.13 H new ATOM 0 HG3 MET A 34 -5.923 -0.145 7.414 1.00 33.13 H new ATOM 0 HE1 MET A 34 -6.790 2.805 9.932 1.00 74.12 H new ATOM 0 HE2 MET A 34 -5.165 2.152 9.618 1.00 74.12 H new ATOM 0 HE3 MET A 34 -6.299 2.401 8.270 1.00 74.12 H new ATOM 462 N ALA A 35 -4.753 -5.010 7.856 1.00 53.13 N ATOM 463 CA ALA A 35 -4.935 -6.437 8.057 1.00 71.43 C ATOM 464 C ALA A 35 -3.566 -7.113 8.150 1.00 22.44 C ATOM 465 O ALA A 35 -2.680 -6.845 7.340 1.00 74.12 O ATOM 466 CB ALA A 35 -5.791 -7.008 6.924 1.00 44.23 C ATOM 0 H ALA A 35 -4.567 -4.735 6.891 1.00 53.13 H new ATOM 0 HA ALA A 35 -5.462 -6.628 8.992 1.00 71.43 H new ATOM 0 HB1 ALA A 35 -5.927 -8.079 7.075 1.00 44.23 H new ATOM 0 HB2 ALA A 35 -6.763 -6.516 6.919 1.00 44.23 H new ATOM 0 HB3 ALA A 35 -5.293 -6.837 5.970 1.00 44.23 H new