USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 hydrogens (10 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 11 DAB HD2 : A 11 DAB ND : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 DAB H2 : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 37:sc= 0.153 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 8.385 6.949 3.714 1.00 0.00 C HETATM 2 O ACE A 1 8.698 7.153 2.540 1.00 0.00 O HETATM 3 CH3 ACE A 1 9.308 7.390 4.846 1.00 0.00 C HETATM 0 H1 ACE A 1 8.784 8.098 5.488 1.00 0.00 H new HETATM 0 H2 ACE A 1 9.606 6.521 5.432 1.00 0.00 H new HETATM 0 H3 ACE A 1 10.195 7.866 4.428 1.00 0.00 H new ATOM 7 N ILE A 2 7.234 6.372 4.096 1.00 0.00 N ATOM 8 CA ILE A 2 6.212 5.865 3.133 1.00 0.00 C ATOM 9 C ILE A 2 5.482 7.078 2.468 1.00 0.00 C ATOM 10 O ILE A 2 4.793 7.852 3.142 1.00 0.00 O ATOM 11 CB ILE A 2 5.223 4.826 3.783 1.00 0.00 C ATOM 12 CG1 ILE A 2 5.887 3.685 4.617 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.247 4.205 2.749 1.00 0.00 C ATOM 14 CD1 ILE A 2 6.891 2.776 3.886 1.00 0.00 C ATOM 0 H ILE A 2 6.976 6.239 5.074 1.00 0.00 H new ATOM 0 HA ILE A 2 6.720 5.301 2.350 1.00 0.00 H new ATOM 0 HB ILE A 2 4.670 5.440 4.494 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.398 4.140 5.466 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.094 3.056 5.022 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.588 3.496 3.251 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.650 4.994 2.292 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.816 3.687 1.977 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.276 2.028 4.579 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.392 2.278 3.055 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.717 3.378 3.506 1.00 0.00 H new ATOM 26 N TRP A 3 5.624 7.202 1.138 1.00 0.00 N ATOM 27 CA TRP A 3 5.024 8.321 0.347 1.00 0.00 C ATOM 28 C TRP A 3 3.476 8.336 0.125 1.00 0.00 C ATOM 29 O TRP A 3 2.939 9.394 -0.217 1.00 0.00 O ATOM 30 CB TRP A 3 5.775 8.479 -1.014 1.00 0.00 C ATOM 31 CG TRP A 3 7.314 8.591 -0.983 1.00 0.00 C ATOM 32 CD1 TRP A 3 8.082 9.344 -0.066 1.00 0.00 C ATOM 33 CD2 TRP A 3 8.237 7.930 -1.778 1.00 0.00 C ATOM 34 NE1 TRP A 3 9.463 9.162 -0.262 1.00 0.00 N ATOM 35 CE2 TRP A 3 9.536 8.277 -1.325 1.00 0.00 C ATOM 36 CE3 TRP A 3 8.073 7.016 -2.852 1.00 0.00 C ATOM 37 CZ2 TRP A 3 10.678 7.714 -1.943 1.00 0.00 C ATOM 38 CZ3 TRP A 3 9.214 6.474 -3.444 1.00 0.00 C ATOM 39 CH2 TRP A 3 10.495 6.821 -3.001 1.00 0.00 C ATOM 0 H TRP A 3 6.153 6.539 0.571 1.00 0.00 H new ATOM 0 HA TRP A 3 5.170 9.181 1.001 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.515 7.626 -1.640 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.385 9.368 -1.509 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.659 9.983 0.695 1.00 0.00 H new ATOM 0 HE1 TRP A 3 10.232 9.584 0.258 1.00 0.00 H new ATOM 0 HE3 TRP A 3 7.088 6.747 -3.203 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 11.671 7.970 -1.603 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 9.107 5.774 -4.259 1.00 0.00 H new ATOM 0 HH2 TRP A 3 11.358 6.390 -3.486 1.00 0.00 H new ATOM 50 N GLY A 4 2.777 7.205 0.310 1.00 0.00 N ATOM 51 CA GLY A 4 1.305 7.121 0.130 1.00 0.00 C ATOM 52 C GLY A 4 0.895 5.855 -0.638 1.00 0.00 C ATOM 53 O GLY A 4 1.006 5.824 -1.867 1.00 0.00 O ATOM 0 H GLY A 4 3.207 6.323 0.587 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.819 7.128 1.105 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.954 8.002 -0.407 1.00 0.00 H new ATOM 57 N ASP A 5 0.423 4.826 0.088 1.00 0.00 N ATOM 58 CA ASP A 5 -0.018 3.538 -0.522 1.00 0.00 C ATOM 59 C ASP A 5 -1.279 3.036 0.236 1.00 0.00 C ATOM 60 O ASP A 5 -1.243 2.820 1.453 1.00 0.00 O ATOM 61 CB ASP A 5 1.101 2.460 -0.493 1.00 0.00 C ATOM 62 CG ASP A 5 2.255 2.689 -1.488 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.095 2.408 -2.678 1.00 0.00 O ATOM 0 H ASP A 5 0.333 4.852 1.104 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.253 3.714 -1.572 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.514 2.415 0.515 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.653 1.488 -0.698 1.00 0.00 H new ATOM 68 N SER A 6 -2.387 2.820 -0.500 1.00 0.00 N ATOM 69 CA SER A 6 -3.672 2.343 0.065 1.00 0.00 C ATOM 70 C SER A 6 -3.727 0.785 0.088 1.00 0.00 C ATOM 71 O SER A 6 -4.287 0.141 -0.806 1.00 0.00 O ATOM 72 CB SER A 6 -4.847 2.975 -0.721 1.00 0.00 C ATOM 73 OG SER A 6 -4.866 4.394 -0.587 1.00 0.00 O ATOM 0 H SER A 6 -2.419 2.971 -1.508 1.00 0.00 H new ATOM 0 HA SER A 6 -3.758 2.663 1.103 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.765 2.710 -1.775 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.790 2.562 -0.361 1.00 0.00 H new ATOM 0 HG SER A 6 -5.619 4.761 -1.097 1.00 0.00 H new ATOM 79 N GLY A 7 -3.124 0.207 1.137 1.00 0.00 N ATOM 80 CA GLY A 7 -3.060 -1.260 1.335 1.00 0.00 C ATOM 81 C GLY A 7 -1.671 -1.649 1.863 1.00 0.00 C ATOM 82 O GLY A 7 -1.422 -1.562 3.069 1.00 0.00 O ATOM 0 H GLY A 7 -2.665 0.739 1.876 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.829 -1.576 2.039 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.259 -1.773 0.394 1.00 0.00 H new ATOM 86 N LYS A 8 -0.768 -2.066 0.954 1.00 0.00 N ATOM 87 CA LYS A 8 0.617 -2.459 1.307 1.00 0.00 C ATOM 88 C LYS A 8 1.497 -1.178 1.424 1.00 0.00 C ATOM 89 O LYS A 8 1.748 -0.494 0.426 1.00 0.00 O ATOM 90 CB LYS A 8 1.144 -3.477 0.258 1.00 0.00 C ATOM 91 CG LYS A 8 2.539 -4.088 0.534 1.00 0.00 C ATOM 92 CD LYS A 8 2.612 -5.033 1.752 1.00 0.00 C ATOM 93 CE LYS A 8 4.023 -5.615 1.955 1.00 0.00 C ATOM 94 NZ LYS A 8 4.063 -6.511 3.130 1.00 0.00 N ATOM 0 H LYS A 8 -0.973 -2.141 -0.042 1.00 0.00 H new ATOM 0 HA LYS A 8 0.652 -2.958 2.275 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.424 -4.291 0.180 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.173 -2.983 -0.713 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.859 -4.637 -0.352 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.251 -3.276 0.681 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.313 -4.490 2.649 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.900 -5.848 1.620 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.325 -6.165 1.064 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.739 -4.804 2.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.025 -6.890 3.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.797 -5.978 3.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.396 -7.296 2.991 1.00 0.00 H new ATOM 108 N LEU A 9 1.971 -0.885 2.646 1.00 0.00 N ATOM 109 CA LEU A 9 2.805 0.312 2.938 1.00 0.00 C ATOM 110 C LEU A 9 4.305 0.036 2.629 1.00 0.00 C ATOM 111 O LEU A 9 5.096 -0.330 3.505 1.00 0.00 O ATOM 112 CB LEU A 9 2.561 0.760 4.412 1.00 0.00 C ATOM 113 CG LEU A 9 1.143 1.289 4.775 1.00 0.00 C ATOM 114 CD1 LEU A 9 0.978 1.398 6.303 1.00 0.00 C ATOM 115 CD2 LEU A 9 0.819 2.649 4.124 1.00 0.00 C ATOM 0 H LEU A 9 1.792 -1.466 3.465 1.00 0.00 H new ATOM 0 HA LEU A 9 2.512 1.135 2.286 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.781 -0.087 5.062 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.283 1.541 4.650 1.00 0.00 H new ATOM 0 HG LEU A 9 0.437 0.561 4.375 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.020 1.770 6.536 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.114 0.415 6.755 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.723 2.086 6.701 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.183 2.963 4.416 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.543 3.393 4.456 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.868 2.554 3.039 1.00 0.00 H new ATOM 127 N ILE A 10 4.666 0.207 1.346 1.00 0.00 N ATOM 128 CA ILE A 10 6.054 0.006 0.846 1.00 0.00 C ATOM 129 C ILE A 10 6.318 1.041 -0.297 1.00 0.00 C ATOM 130 O ILE A 10 6.258 0.714 -1.485 1.00 0.00 O ATOM 131 CB ILE A 10 6.376 -1.512 0.555 1.00 0.00 C ATOM 132 CG1 ILE A 10 7.890 -1.863 0.616 1.00 0.00 C ATOM 133 CG2 ILE A 10 5.699 -2.164 -0.681 1.00 0.00 C ATOM 134 CD1 ILE A 10 8.798 -1.268 -0.474 1.00 0.00 C ATOM 0 H ILE A 10 4.009 0.489 0.618 1.00 0.00 H new ATOM 0 HA ILE A 10 6.796 0.225 1.614 1.00 0.00 H new ATOM 0 HB ILE A 10 5.881 -1.981 1.405 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.272 -1.542 1.585 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.986 -2.948 0.579 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.010 -3.206 -0.759 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.616 -2.116 -0.570 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.996 -1.629 -1.583 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.825 -1.594 -0.310 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.462 -1.608 -1.453 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.752 -0.180 -0.432 1.00 0.00 H new HETATM 146 N DAB A 11 6.597 2.306 0.080 1.00 0.00 N HETATM 147 CA DAB A 11 6.895 3.402 -0.882 1.00 0.00 C HETATM 148 C DAB A 11 8.126 4.197 -0.320 1.00 0.00 C HETATM 149 O DAB A 11 7.969 5.339 0.123 1.00 0.00 O HETATM 150 CB DAB A 11 5.650 4.311 -1.120 1.00 0.00 C HETATM 151 CG DAB A 11 4.463 3.697 -1.897 1.00 0.00 C HETATM 152 ND DAB A 11 3.387 3.222 -1.003 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.059 4.441 -2.584 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.821 2.865 -2.503 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.483 3.320 0.008 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.283 4.641 -0.148 1.00 0.00 H new HETATM 0 HB2 DAB A 11 5.980 5.201 -1.656 1.00 0.00 H new HETATM 0 HA DAB A 11 7.141 2.996 -1.863 1.00 0.00 H new HETATM 0 H DAB A 11 7.166 2.196 0.920 1.00 0.00 H new ATOM 160 N THR A 12 9.352 3.613 -0.309 1.00 0.00 N ATOM 161 CA THR A 12 10.569 4.292 0.214 1.00 0.00 C ATOM 162 C THR A 12 11.839 3.652 -0.419 1.00 0.00 C ATOM 163 O THR A 12 12.018 2.428 -0.378 1.00 0.00 O ATOM 164 CB THR A 12 10.617 4.365 1.776 1.00 0.00 C ATOM 165 OG1 THR A 12 11.659 5.249 2.175 1.00 0.00 O ATOM 166 CG2 THR A 12 10.791 3.048 2.559 1.00 0.00 C ATOM 0 H THR A 12 9.525 2.670 -0.657 1.00 0.00 H new ATOM 0 HA THR A 12 10.532 5.337 -0.092 1.00 0.00 H new ATOM 0 HB THR A 12 9.616 4.709 2.035 1.00 0.00 H new ATOM 0 HG1 THR A 12 11.690 5.298 3.153 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.806 3.260 3.628 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.961 2.378 2.333 1.00 0.00 H new ATOM 0 HG23 THR A 12 11.729 2.574 2.270 1.00 0.00 H new ATOM 174 N THR A 13 12.721 4.495 -0.985 1.00 0.00 N ATOM 175 CA THR A 13 13.991 4.046 -1.623 1.00 0.00 C ATOM 176 C THR A 13 15.173 4.466 -0.702 1.00 0.00 C ATOM 177 O THR A 13 15.487 5.654 -0.576 1.00 0.00 O ATOM 178 CB THR A 13 14.149 4.592 -3.076 1.00 0.00 C ATOM 179 OG1 THR A 13 14.015 6.010 -3.129 1.00 0.00 O ATOM 180 CG2 THR A 13 13.175 3.971 -4.093 1.00 0.00 C ATOM 0 H THR A 13 12.583 5.505 -1.018 1.00 0.00 H new ATOM 0 HA THR A 13 13.981 2.961 -1.727 1.00 0.00 H new ATOM 0 HB THR A 13 15.159 4.298 -3.361 1.00 0.00 H new ATOM 0 HG1 THR A 13 14.419 6.407 -2.329 1.00 0.00 H new ATOM 0 HG21 THR A 13 13.351 4.405 -5.077 1.00 0.00 H new ATOM 0 HG22 THR A 13 13.334 2.894 -4.138 1.00 0.00 H new ATOM 0 HG23 THR A 13 12.149 4.174 -3.785 1.00 0.00 H new ATOM 188 N ALA A 14 15.820 3.474 -0.060 1.00 0.00 N ATOM 189 CA ALA A 14 16.964 3.713 0.855 1.00 0.00 C ATOM 190 C ALA A 14 18.303 3.639 0.088 1.00 0.00 C ATOM 191 O ALA A 14 18.758 2.609 -0.413 1.00 0.00 O ATOM 192 CB ALA A 14 16.903 2.683 1.998 1.00 0.00 C ATOM 193 OXT ALA A 14 18.927 4.857 0.020 1.00 0.00 O ATOM 0 H ALA A 14 15.570 2.490 -0.157 1.00 0.00 H new ATOM 0 HA ALA A 14 16.900 4.715 1.278 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.738 2.846 2.679 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.964 2.797 2.540 1.00 0.00 H new ATOM 0 HB3 ALA A 14 16.963 1.676 1.584 1.00 0.00 H new TER 200 ALA A 14