USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 hydrogens (8 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 NoAdj-H: A 5 SET HG : A 5 SET OG : A 5 SET CB :(short bond) USER MOD NoAdj-H: A 5 SET HB3 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HB2 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HA : A 5 SET CA : A 5 SET N :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET NT : A 11 GLU CD :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -128:sc= 0.0753 (180deg=-0.0966) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 5.481 8.957 1.612 1.00 0.00 C HETATM 2 O ACE A 1 4.641 8.097 1.336 1.00 0.00 O HETATM 3 CH3 ACE A 1 5.283 10.399 1.160 1.00 0.00 C HETATM 0 H1 ACE A 1 5.249 11.052 2.032 1.00 0.00 H new HETATM 0 H2 ACE A 1 6.111 10.696 0.517 1.00 0.00 H new HETATM 0 H3 ACE A 1 4.347 10.482 0.608 1.00 0.00 H new ATOM 7 N ILE A 2 6.607 8.719 2.301 1.00 0.00 N ATOM 8 CA ILE A 2 6.974 7.368 2.825 1.00 0.00 C ATOM 9 C ILE A 2 6.908 7.472 4.376 1.00 0.00 C ATOM 10 O ILE A 2 7.699 8.195 4.992 1.00 0.00 O ATOM 11 CB ILE A 2 8.355 6.856 2.270 1.00 0.00 C ATOM 12 CG1 ILE A 2 8.485 6.805 0.714 1.00 0.00 C ATOM 13 CG2 ILE A 2 8.776 5.485 2.863 1.00 0.00 C ATOM 14 CD1 ILE A 2 7.470 5.938 -0.053 1.00 0.00 C ATOM 0 H ILE A 2 7.293 9.442 2.517 1.00 0.00 H new ATOM 0 HA ILE A 2 6.277 6.605 2.478 1.00 0.00 H new ATOM 0 HB ILE A 2 9.041 7.631 2.613 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.411 7.825 0.336 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.485 6.447 0.471 1.00 0.00 H new ATOM 0 HG21 ILE A 2 9.736 5.186 2.442 1.00 0.00 H new ATOM 0 HG22 ILE A 2 8.865 5.569 3.946 1.00 0.00 H new ATOM 0 HG23 ILE A 2 8.023 4.736 2.618 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.677 5.995 -1.122 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.552 4.903 0.278 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.461 6.302 0.141 1.00 0.00 H new ATOM 26 N TRP A 3 5.979 6.713 4.988 1.00 0.00 N ATOM 27 CA TRP A 3 5.763 6.734 6.472 1.00 0.00 C ATOM 28 C TRP A 3 5.900 5.359 7.210 1.00 0.00 C ATOM 29 O TRP A 3 5.363 5.202 8.311 1.00 0.00 O ATOM 30 CB TRP A 3 4.355 7.362 6.731 1.00 0.00 C ATOM 31 CG TRP A 3 4.082 8.740 6.104 1.00 0.00 C ATOM 32 CD1 TRP A 3 4.815 9.911 6.362 1.00 0.00 C ATOM 33 CD2 TRP A 3 3.241 9.049 5.054 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.403 10.979 5.541 1.00 0.00 N ATOM 35 CE2 TRP A 3 3.428 10.417 4.732 1.00 0.00 C ATOM 36 CE3 TRP A 3 2.401 8.231 4.258 1.00 0.00 C ATOM 37 CZ2 TRP A 3 2.740 10.986 3.635 1.00 0.00 C ATOM 38 CZ3 TRP A 3 1.736 8.813 3.177 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.894 10.173 2.880 1.00 0.00 C ATOM 0 H TRP A 3 5.360 6.074 4.490 1.00 0.00 H new ATOM 0 HA TRP A 3 6.572 7.327 6.899 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.600 6.667 6.364 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.214 7.445 7.809 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.600 9.983 7.101 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.743 11.941 5.542 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.278 7.182 4.482 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 2.867 12.029 3.387 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.090 8.206 2.560 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.350 10.600 2.050 1.00 0.00 H new ATOM 50 N GLY A 4 6.644 4.380 6.656 1.00 0.00 N ATOM 51 CA GLY A 4 6.808 3.037 7.274 1.00 0.00 C ATOM 52 C GLY A 4 5.540 2.178 7.090 1.00 0.00 C ATOM 53 O GLY A 4 4.678 2.164 7.973 1.00 0.00 O ATOM 0 H GLY A 4 7.146 4.491 5.775 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.662 2.530 6.826 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.025 3.147 8.337 1.00 0.00 H new HETATM 57 N SET A 5 5.443 1.473 5.951 1.00 0.00 N HETATM 58 CA SET A 5 4.255 0.640 5.609 1.00 0.00 C HETATM 59 CB SET A 5 4.670 -0.756 5.049 1.00 0.00 C HETATM 60 OG SET A 5 5.426 -0.853 4.077 1.00 0.00 O HETATM 61 NT SET A 5 3.859 1.934 3.389 1.00 0.00 N HETATM 62 C SET A 5 3.285 1.414 4.663 1.00 0.00 C HETATM 0 HA SET A 5 3.704 0.440 6.528 1.00 0.00 H new HETATM 0 H SET A 5 3.996 1.465 2.494 1.00 0.00 H new HETATM 0 H SET A 5 6.383 1.104 5.807 1.00 0.00 H new ATOM 68 N SER A 6 4.154 -1.829 5.677 1.00 0.00 N ATOM 69 CA SER A 6 4.423 -3.241 5.291 1.00 0.00 C ATOM 70 C SER A 6 3.089 -4.023 5.471 1.00 0.00 C ATOM 71 O SER A 6 2.480 -3.987 6.547 1.00 0.00 O ATOM 72 CB SER A 6 5.555 -3.848 6.153 1.00 0.00 C ATOM 73 OG SER A 6 6.802 -3.222 5.868 1.00 0.00 O ATOM 0 HA SER A 6 4.762 -3.301 4.257 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.317 -3.729 7.210 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.629 -4.919 5.962 1.00 0.00 H new ATOM 0 HG SER A 6 7.503 -3.620 6.425 1.00 0.00 H new ATOM 79 N GLY A 7 2.642 -4.743 4.423 1.00 0.00 N ATOM 80 CA GLY A 7 1.355 -5.490 4.457 1.00 0.00 C ATOM 81 C GLY A 7 0.260 -4.636 3.786 1.00 0.00 C ATOM 82 O GLY A 7 -0.094 -4.877 2.629 1.00 0.00 O ATOM 0 H GLY A 7 3.147 -4.827 3.541 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.459 -6.443 3.939 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.078 -5.716 5.487 1.00 0.00 H new ATOM 86 N LYS A 8 -0.257 -3.636 4.527 1.00 0.00 N ATOM 87 CA LYS A 8 -1.264 -2.674 4.018 1.00 0.00 C ATOM 88 C LYS A 8 -0.411 -1.432 3.611 1.00 0.00 C ATOM 89 O LYS A 8 -0.140 -0.542 4.427 1.00 0.00 O ATOM 90 CB LYS A 8 -2.322 -2.405 5.129 1.00 0.00 C ATOM 91 CG LYS A 8 -3.686 -1.815 4.698 1.00 0.00 C ATOM 92 CD LYS A 8 -3.692 -0.417 4.037 1.00 0.00 C ATOM 93 CE LYS A 8 -3.630 -0.464 2.498 1.00 0.00 C ATOM 94 NZ LYS A 8 -3.668 0.891 1.912 1.00 0.00 N ATOM 0 H LYS A 8 0.010 -3.469 5.497 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.850 -3.017 3.165 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.512 -3.346 5.645 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.878 -1.726 5.857 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.149 -2.516 4.003 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.325 -1.771 5.580 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.593 0.116 4.340 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.843 0.156 4.410 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.717 -0.971 2.185 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.467 -1.050 2.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.416 0.936 1.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.865 1.587 2.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.750 1.105 1.473 1.00 0.00 H new ATOM 108 N LEU A 9 0.012 -1.395 2.333 1.00 0.00 N ATOM 109 CA LEU A 9 0.871 -0.311 1.793 1.00 0.00 C ATOM 110 C LEU A 9 0.115 1.034 1.586 1.00 0.00 C ATOM 111 O LEU A 9 -0.661 1.197 0.638 1.00 0.00 O ATOM 112 CB LEU A 9 1.586 -0.766 0.483 1.00 0.00 C ATOM 113 CG LEU A 9 2.860 -1.649 0.638 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.569 -3.099 1.071 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.676 -1.666 -0.670 1.00 0.00 C ATOM 0 H LEU A 9 -0.228 -2.109 1.645 1.00 0.00 H new ATOM 0 HA LEU A 9 1.627 -0.114 2.553 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.865 -1.316 -0.122 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.860 0.126 -0.080 1.00 0.00 H new ATOM 0 HG LEU A 9 3.434 -1.186 1.440 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.507 -3.648 1.157 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.061 -3.096 2.035 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.933 -3.580 0.328 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.561 -2.289 -0.539 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.064 -2.071 -1.476 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.981 -0.650 -0.922 1.00 0.00 H new ATOM 127 N ILE A 10 0.362 1.980 2.507 1.00 0.00 N ATOM 128 CA ILE A 10 -0.203 3.362 2.464 1.00 0.00 C ATOM 129 C ILE A 10 1.005 4.357 2.332 1.00 0.00 C ATOM 130 O ILE A 10 1.243 5.208 3.193 1.00 0.00 O ATOM 131 CB ILE A 10 -1.210 3.590 3.652 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.013 4.919 3.557 1.00 0.00 C ATOM 133 CG2 ILE A 10 -0.592 3.463 5.070 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.967 5.030 2.357 1.00 0.00 C ATOM 0 H ILE A 10 0.964 1.817 3.314 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.834 3.545 1.594 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.902 2.758 3.522 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.593 5.039 4.472 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.307 5.748 3.516 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.364 3.637 5.820 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.179 2.462 5.199 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.202 4.201 5.188 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.477 5.993 2.385 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.398 4.948 1.431 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.704 4.228 2.403 1.00 0.00 H new ATOM 146 N GLU A 11 1.755 4.240 1.216 1.00 0.00 N ATOM 147 CA GLU A 11 2.961 5.068 0.924 1.00 0.00 C ATOM 148 C GLU A 11 2.707 6.037 -0.283 1.00 0.00 C ATOM 149 O GLU A 11 3.479 6.067 -1.248 1.00 0.00 O ATOM 150 CB GLU A 11 4.134 4.045 0.718 1.00 0.00 C ATOM 151 CG GLU A 11 4.972 3.647 1.961 1.00 0.00 C ATOM 152 CD GLU A 11 4.239 3.221 3.250 1.00 0.00 C ATOM 153 OE1 GLU A 11 4.051 4.074 4.123 1.00 0.00 O ATOM 0 H GLU A 11 1.545 3.564 0.481 1.00 0.00 H new ATOM 0 HA GLU A 11 3.218 5.747 1.737 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.713 3.134 0.292 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.814 4.460 -0.026 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.627 2.826 1.668 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.613 4.493 2.211 1.00 0.00 H new ATOM 160 N THR A 12 1.632 6.855 -0.219 1.00 0.00 N ATOM 161 CA THR A 12 1.262 7.829 -1.288 1.00 0.00 C ATOM 162 C THR A 12 0.579 9.042 -0.586 1.00 0.00 C ATOM 163 O THR A 12 1.211 10.094 -0.466 1.00 0.00 O ATOM 164 CB THR A 12 0.438 7.175 -2.451 1.00 0.00 C ATOM 165 OG1 THR A 12 1.137 6.066 -3.006 1.00 0.00 O ATOM 166 CG2 THR A 12 0.138 8.133 -3.617 1.00 0.00 C ATOM 0 H THR A 12 0.991 6.863 0.574 1.00 0.00 H new ATOM 0 HA THR A 12 2.147 8.189 -1.813 1.00 0.00 H new ATOM 0 HB THR A 12 -0.502 6.877 -1.986 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.605 5.672 -3.728 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.435 7.608 -4.381 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.439 8.982 -3.251 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.075 8.489 -4.046 1.00 0.00 H new ATOM 174 N THR A 13 -0.693 8.911 -0.143 1.00 0.00 N ATOM 175 CA THR A 13 -1.442 9.994 0.553 1.00 0.00 C ATOM 176 C THR A 13 -2.224 9.302 1.710 1.00 0.00 C ATOM 177 O THR A 13 -3.212 8.599 1.468 1.00 0.00 O ATOM 178 CB THR A 13 -2.352 10.776 -0.442 1.00 0.00 C ATOM 179 OG1 THR A 13 -1.558 11.359 -1.472 1.00 0.00 O ATOM 180 CG2 THR A 13 -3.151 11.926 0.198 1.00 0.00 C ATOM 0 H THR A 13 -1.233 8.053 -0.256 1.00 0.00 H new ATOM 0 HA THR A 13 -0.780 10.755 0.966 1.00 0.00 H new ATOM 0 HB THR A 13 -3.057 10.034 -0.818 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.137 11.847 -2.094 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.757 12.416 -0.564 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.801 11.528 0.978 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.462 12.649 0.634 1.00 0.00 H new ATOM 188 N ALA A 14 -1.776 9.515 2.962 1.00 0.00 N ATOM 189 CA ALA A 14 -2.418 8.926 4.165 1.00 0.00 C ATOM 190 C ALA A 14 -3.482 9.875 4.761 1.00 0.00 C ATOM 191 O ALA A 14 -4.676 9.584 4.826 1.00 0.00 O ATOM 192 CB ALA A 14 -1.331 8.550 5.189 1.00 0.00 C ATOM 193 OXT ALA A 14 -2.961 11.065 5.206 1.00 0.00 O ATOM 0 H ALA A 14 -0.964 10.096 3.173 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.950 8.018 3.880 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.798 8.117 6.074 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.650 7.823 4.746 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.774 9.443 5.473 1.00 0.00 H new TER 200 ALA A 14