USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 64 hydrogens (5 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 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.245 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -31.969 42.064 149.134 1.00 0.00 C HETATM 2 O ACE A 1 -31.418 41.005 149.435 1.00 0.00 O HETATM 3 CH3 ACE A 1 -33.480 42.137 148.949 1.00 0.00 C HETATM 0 H1 ACE A 1 -33.899 42.850 149.659 1.00 0.00 H new HETATM 0 H2 ACE A 1 -33.707 42.460 147.933 1.00 0.00 H new HETATM 0 H3 ACE A 1 -33.916 41.153 149.123 1.00 0.00 H new ATOM 7 N PRO A 2 -31.296 43.169 148.956 1.00 0.00 N ATOM 8 CA PRO A 2 -29.818 43.250 149.101 1.00 0.00 C ATOM 9 C PRO A 2 -29.324 42.520 150.346 1.00 0.00 C ATOM 10 O PRO A 2 -28.139 42.206 150.465 1.00 0.00 O ATOM 11 CB PRO A 2 -29.524 44.756 149.200 1.00 0.00 C ATOM 12 CG PRO A 2 -30.843 45.467 149.112 1.00 0.00 C ATOM 13 CD PRO A 2 -31.872 44.464 148.599 1.00 0.00 C ATOM 0 HA PRO A 2 -29.307 42.773 148.265 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -29.022 44.990 150.139 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -28.860 45.073 148.396 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -31.137 45.852 150.089 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -30.773 46.322 148.440 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -32.845 44.613 149.067 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -32.019 44.555 147.523 1.00 0.00 H new ATOM 21 N THR A 3 -30.240 42.251 151.271 1.00 0.00 N ATOM 22 CA THR A 3 -29.886 41.556 152.504 1.00 0.00 C ATOM 23 C THR A 3 -31.138 41.220 153.308 1.00 0.00 C ATOM 24 O THR A 3 -31.898 42.110 153.690 1.00 0.00 O ATOM 25 CB THR A 3 -28.954 42.430 153.347 1.00 0.00 C ATOM 26 OG1 THR A 3 -28.600 41.732 154.533 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.666 43.734 153.711 1.00 0.00 C ATOM 0 H THR A 3 -31.226 42.501 151.192 1.00 0.00 H new ATOM 0 HA THR A 3 -29.376 40.629 152.243 1.00 0.00 H new ATOM 0 HB THR A 3 -28.053 42.659 152.777 1.00 0.00 H new ATOM 0 HG1 THR A 3 -28.002 42.289 155.074 1.00 0.00 H new ATOM 0 HG21 THR A 3 -29.002 44.356 154.311 1.00 0.00 H new ATOM 0 HG22 THR A 3 -29.937 44.267 152.800 1.00 0.00 H new ATOM 0 HG23 THR A 3 -30.567 43.509 154.282 1.00 0.00 H new ATOM 35 N THR A 4 -31.345 39.933 153.561 1.00 0.00 N ATOM 36 CA THR A 4 -32.509 39.491 154.321 1.00 0.00 C ATOM 37 C THR A 4 -32.198 38.204 155.076 1.00 0.00 C ATOM 38 O THR A 4 -31.993 37.151 154.471 1.00 0.00 O ATOM 39 CB THR A 4 -33.691 39.259 153.378 1.00 0.00 C ATOM 40 OG1 THR A 4 -33.799 40.353 152.478 1.00 0.00 O ATOM 41 CG2 THR A 4 -34.980 39.138 154.193 1.00 0.00 C ATOM 0 H THR A 4 -30.727 39.182 153.254 1.00 0.00 H new ATOM 0 HA THR A 4 -32.766 40.268 155.041 1.00 0.00 H new ATOM 0 HB THR A 4 -33.532 38.339 152.815 1.00 0.00 H new ATOM 0 HG1 THR A 4 -34.555 40.205 151.872 1.00 0.00 H new ATOM 0 HG21 THR A 4 -35.822 38.973 153.520 1.00 0.00 H new ATOM 0 HG22 THR A 4 -34.897 38.298 154.883 1.00 0.00 H new ATOM 0 HG23 THR A 4 -35.141 40.057 154.757 1.00 0.00 H new ATOM 49 N THR A 5 -32.166 38.293 156.402 1.00 0.00 N ATOM 50 CA THR A 5 -31.879 37.128 157.231 1.00 0.00 C ATOM 51 C THR A 5 -30.590 36.451 156.775 1.00 0.00 C ATOM 52 O THR A 5 -30.620 35.387 156.157 1.00 0.00 O ATOM 53 CB THR A 5 -33.038 36.132 157.150 1.00 0.00 C ATOM 54 OG1 THR A 5 -34.270 36.834 157.232 1.00 0.00 O ATOM 55 CG2 THR A 5 -32.938 35.136 158.307 1.00 0.00 C ATOM 0 H THR A 5 -32.334 39.154 156.923 1.00 0.00 H new ATOM 0 HA THR A 5 -31.757 37.459 158.262 1.00 0.00 H new ATOM 0 HB THR A 5 -32.989 35.593 156.204 1.00 0.00 H new ATOM 0 HG1 THR A 5 -35.013 36.198 157.179 1.00 0.00 H new ATOM 0 HG21 THR A 5 -33.764 34.427 158.249 1.00 0.00 H new ATOM 0 HG22 THR A 5 -31.992 34.598 158.243 1.00 0.00 H new ATOM 0 HG23 THR A 5 -32.987 35.673 159.254 1.00 0.00 H new ATOM 63 N PRO A 6 -29.470 37.051 157.071 1.00 0.00 N ATOM 64 CA PRO A 6 -28.136 36.509 156.694 1.00 0.00 C ATOM 65 C PRO A 6 -27.725 35.335 157.579 1.00 0.00 C ATOM 66 O PRO A 6 -28.090 35.273 158.753 1.00 0.00 O ATOM 67 CB PRO A 6 -27.174 37.694 156.877 1.00 0.00 C ATOM 68 CG PRO A 6 -27.998 38.858 157.346 1.00 0.00 C ATOM 69 CD PRO A 6 -29.350 38.312 157.798 1.00 0.00 C ATOM 0 HA PRO A 6 -28.135 36.118 155.677 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.398 37.453 157.604 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.670 37.930 155.940 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -27.500 39.374 158.166 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -28.127 39.584 156.544 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -29.380 38.158 158.877 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -30.162 38.996 157.551 1.00 0.00 H new ATOM 77 N LEU A 7 -26.964 34.407 157.007 1.00 0.00 N ATOM 78 CA LEU A 7 -26.510 33.240 157.754 1.00 0.00 C ATOM 79 C LEU A 7 -25.069 33.430 158.220 1.00 0.00 C ATOM 80 O LEU A 7 -24.127 33.050 157.525 1.00 0.00 O ATOM 81 CB LEU A 7 -26.604 31.990 156.877 1.00 0.00 C ATOM 82 CG LEU A 7 -27.940 31.291 157.128 1.00 0.00 C ATOM 83 CD1 LEU A 7 -29.086 32.264 156.849 1.00 0.00 C ATOM 84 CD2 LEU A 7 -28.063 30.080 156.198 1.00 0.00 C ATOM 0 H LEU A 7 -26.651 34.440 156.037 1.00 0.00 H new ATOM 0 HA LEU A 7 -27.150 33.119 158.628 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -26.516 32.263 155.825 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -25.779 31.313 157.101 1.00 0.00 H new ATOM 0 HG LEU A 7 -27.988 30.961 158.166 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.039 31.765 157.028 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -28.999 33.127 157.509 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.039 32.594 155.811 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.015 29.580 156.376 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -28.015 30.411 155.161 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -27.246 29.385 156.395 1.00 0.00 H new ATOM 96 N LYS A 8 -24.907 34.020 159.399 1.00 0.00 N ATOM 97 CA LYS A 8 -23.576 34.255 159.948 1.00 0.00 C ATOM 98 C LYS A 8 -23.634 34.353 161.470 1.00 0.00 C ATOM 99 O LYS A 8 -23.136 35.317 162.050 1.00 0.00 O ATOM 100 CB LYS A 8 -22.995 35.549 159.373 1.00 0.00 C ATOM 101 CG LYS A 8 -21.467 35.491 159.428 1.00 0.00 C ATOM 102 CD LYS A 8 -20.908 36.905 159.590 1.00 0.00 C ATOM 103 CE LYS A 8 -19.381 36.864 159.505 1.00 0.00 C ATOM 104 NZ LYS A 8 -18.931 37.591 158.284 1.00 0.00 N ATOM 0 H LYS A 8 -25.674 34.342 159.989 1.00 0.00 H new ATOM 0 HA LYS A 8 -22.936 33.416 159.673 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -23.328 35.684 158.344 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -23.358 36.406 159.940 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -21.146 34.864 160.260 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -21.077 35.036 158.517 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -21.308 37.557 158.814 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -21.218 37.322 160.548 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -18.944 37.319 160.394 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -19.036 35.831 159.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -17.893 37.563 158.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -19.337 37.138 157.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -19.249 38.580 158.332 1.00 0.00 H new HETATM 118 N NH2 A 9 -24.214 33.405 162.153 1.00 0.00 N TER 121 NH2 A 9