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 39:sc= 0.156 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 8.426 6.919 3.766 1.00 0.00 C HETATM 2 O ACE A 1 8.746 7.119 2.593 1.00 0.00 O HETATM 3 CH3 ACE A 1 9.345 7.358 4.902 1.00 0.00 C HETATM 0 H1 ACE A 1 8.821 8.070 5.539 1.00 0.00 H new HETATM 0 H2 ACE A 1 9.635 6.489 5.492 1.00 0.00 H new HETATM 0 H3 ACE A 1 10.236 7.829 4.488 1.00 0.00 H new ATOM 7 N ILE A 2 7.272 6.344 4.144 1.00 0.00 N ATOM 8 CA ILE A 2 6.253 5.840 3.178 1.00 0.00 C ATOM 9 C ILE A 2 5.518 7.055 2.521 1.00 0.00 C ATOM 10 O ILE A 2 4.836 7.828 3.200 1.00 0.00 O ATOM 11 CB ILE A 2 5.266 4.794 3.820 1.00 0.00 C ATOM 12 CG1 ILE A 2 5.934 3.647 4.643 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.288 4.181 2.783 1.00 0.00 C ATOM 14 CD1 ILE A 2 6.936 2.745 3.900 1.00 0.00 C ATOM 0 H ILE A 2 7.010 6.211 5.121 1.00 0.00 H new ATOM 0 HA ILE A 2 6.764 5.283 2.393 1.00 0.00 H new ATOM 0 HB ILE A 2 4.713 5.401 4.536 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.448 4.095 5.493 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.143 3.014 5.046 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.631 3.467 3.280 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.689 4.974 2.335 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.856 3.671 2.005 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.325 1.992 4.585 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.434 2.253 3.067 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.759 3.351 3.521 1.00 0.00 H new ATOM 26 N TRP A 3 5.653 7.183 1.190 1.00 0.00 N ATOM 27 CA TRP A 3 5.048 8.305 0.405 1.00 0.00 C ATOM 28 C TRP A 3 3.499 8.319 0.195 1.00 0.00 C ATOM 29 O TRP A 3 2.959 9.379 -0.140 1.00 0.00 O ATOM 30 CB TRP A 3 5.788 8.466 -0.961 1.00 0.00 C ATOM 31 CG TRP A 3 7.328 8.569 -0.945 1.00 0.00 C ATOM 32 CD1 TRP A 3 8.112 9.308 -0.029 1.00 0.00 C ATOM 33 CD2 TRP A 3 8.238 7.916 -1.762 1.00 0.00 C ATOM 34 NE1 TRP A 3 9.489 9.123 -0.246 1.00 0.00 N ATOM 35 CE2 TRP A 3 9.545 8.253 -1.322 1.00 0.00 C ATOM 36 CE3 TRP A 3 8.058 7.019 -2.847 1.00 0.00 C ATOM 37 CZ2 TRP A 3 10.677 7.697 -1.965 1.00 0.00 C ATOM 38 CZ3 TRP A 3 9.189 6.482 -3.463 1.00 0.00 C ATOM 39 CH2 TRP A 3 10.477 6.819 -3.031 1.00 0.00 C ATOM 0 H TRP A 3 6.179 6.522 0.618 1.00 0.00 H new ATOM 0 HA TRP A 3 5.200 9.164 1.058 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.517 7.618 -1.589 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.399 9.360 -1.448 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.702 9.939 0.745 1.00 0.00 H new ATOM 0 HE1 TRP A 3 10.267 9.534 0.270 1.00 0.00 H new ATOM 0 HE3 TRP A 3 7.067 6.758 -3.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 11.675 7.947 -1.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 9.069 5.795 -4.287 1.00 0.00 H new ATOM 0 HH2 TRP A 3 11.333 6.391 -3.532 1.00 0.00 H new ATOM 50 N GLY A 4 2.801 7.188 0.381 1.00 0.00 N ATOM 51 CA GLY A 4 1.328 7.105 0.211 1.00 0.00 C ATOM 52 C GLY A 4 0.916 5.852 -0.577 1.00 0.00 C ATOM 53 O GLY A 4 1.029 5.839 -1.806 1.00 0.00 O ATOM 0 H GLY A 4 3.232 6.304 0.652 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.849 7.093 1.190 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.971 7.995 -0.308 1.00 0.00 H new ATOM 57 N ASP A 5 0.438 4.812 0.132 1.00 0.00 N ATOM 58 CA ASP A 5 -0.006 3.536 -0.499 1.00 0.00 C ATOM 59 C ASP A 5 -1.270 3.026 0.250 1.00 0.00 C ATOM 60 O ASP A 5 -1.235 2.783 1.462 1.00 0.00 O ATOM 61 CB ASP A 5 1.109 2.452 -0.483 1.00 0.00 C ATOM 62 CG ASP A 5 2.260 2.689 -1.478 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.099 2.410 -2.670 1.00 0.00 O ATOM 0 H ASP A 5 0.346 4.822 1.148 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.237 3.730 -1.546 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.524 2.394 0.523 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.657 1.484 -0.697 1.00 0.00 H new ATOM 68 N SER A 6 -2.379 2.836 -0.493 1.00 0.00 N ATOM 69 CA SER A 6 -3.669 2.355 0.062 1.00 0.00 C ATOM 70 C SER A 6 -3.729 0.798 0.058 1.00 0.00 C ATOM 71 O SER A 6 -4.295 0.169 -0.842 1.00 0.00 O ATOM 72 CB SER A 6 -4.838 3.005 -0.715 1.00 0.00 C ATOM 73 OG SER A 6 -4.859 4.419 -0.538 1.00 0.00 O ATOM 0 H SER A 6 -2.410 3.011 -1.497 1.00 0.00 H new ATOM 0 HA SER A 6 -3.758 2.658 1.105 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.746 2.771 -1.776 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.783 2.580 -0.376 1.00 0.00 H new ATOM 0 HG SER A 6 -5.608 4.801 -1.042 1.00 0.00 H new ATOM 79 N GLY A 7 -3.120 0.201 1.095 1.00 0.00 N ATOM 80 CA GLY A 7 -3.057 -1.269 1.267 1.00 0.00 C ATOM 81 C GLY A 7 -1.683 -1.658 1.833 1.00 0.00 C ATOM 82 O GLY A 7 -1.470 -1.575 3.046 1.00 0.00 O ATOM 0 H GLY A 7 -2.656 0.719 1.841 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.847 -1.602 1.940 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.223 -1.766 0.311 1.00 0.00 H new ATOM 86 N LYS A 8 -0.753 -2.072 0.950 1.00 0.00 N ATOM 87 CA LYS A 8 0.622 -2.463 1.345 1.00 0.00 C ATOM 88 C LYS A 8 1.499 -1.182 1.462 1.00 0.00 C ATOM 89 O LYS A 8 1.749 -0.499 0.464 1.00 0.00 O ATOM 90 CB LYS A 8 1.182 -3.495 0.329 1.00 0.00 C ATOM 91 CG LYS A 8 2.477 -4.198 0.799 1.00 0.00 C ATOM 92 CD LYS A 8 3.035 -5.188 -0.243 1.00 0.00 C ATOM 93 CE LYS A 8 4.289 -5.926 0.262 1.00 0.00 C ATOM 94 NZ LYS A 8 4.823 -6.833 -0.776 1.00 0.00 N ATOM 0 H LYS A 8 -0.928 -2.146 -0.052 1.00 0.00 H new ATOM 0 HA LYS A 8 0.626 -2.950 2.320 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.420 -4.250 0.136 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.377 -2.990 -0.617 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.234 -3.445 1.019 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.278 -4.731 1.729 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.265 -5.917 -0.497 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.278 -4.649 -1.159 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.053 -5.201 0.545 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.044 -6.497 1.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.667 -7.319 -0.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.100 -7.537 -1.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.078 -6.282 -1.621 1.00 0.00 H new ATOM 108 N LEU A 9 1.974 -0.885 2.684 1.00 0.00 N ATOM 109 CA LEU A 9 2.808 0.312 2.970 1.00 0.00 C ATOM 110 C LEU A 9 4.306 0.036 2.647 1.00 0.00 C ATOM 111 O LEU A 9 5.105 -0.334 3.513 1.00 0.00 O ATOM 112 CB LEU A 9 2.577 0.761 4.445 1.00 0.00 C ATOM 113 CG LEU A 9 1.162 1.296 4.818 1.00 0.00 C ATOM 114 CD1 LEU A 9 1.012 1.415 6.346 1.00 0.00 C ATOM 115 CD2 LEU A 9 0.834 2.652 4.161 1.00 0.00 C ATOM 0 H LEU A 9 1.795 -1.463 3.505 1.00 0.00 H new ATOM 0 HA LEU A 9 2.508 1.136 2.322 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.799 -0.086 5.094 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.304 1.539 4.678 1.00 0.00 H new ATOM 0 HG LEU A 9 0.451 0.567 4.429 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.017 1.790 6.586 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.150 0.435 6.803 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.763 2.104 6.733 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.165 2.969 4.461 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.563 3.397 4.481 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.872 2.550 3.076 1.00 0.00 H new ATOM 127 N ILE A 10 4.651 0.212 1.361 1.00 0.00 N ATOM 128 CA ILE A 10 6.032 0.009 0.840 1.00 0.00 C ATOM 129 C ILE A 10 6.278 1.049 -0.300 1.00 0.00 C ATOM 130 O ILE A 10 6.168 0.735 -1.490 1.00 0.00 O ATOM 131 CB ILE A 10 6.343 -1.509 0.533 1.00 0.00 C ATOM 132 CG1 ILE A 10 7.861 -1.853 0.517 1.00 0.00 C ATOM 133 CG2 ILE A 10 5.605 -2.165 -0.665 1.00 0.00 C ATOM 134 CD1 ILE A 10 8.704 -1.287 -0.636 1.00 0.00 C ATOM 0 H ILE A 10 3.985 0.500 0.644 1.00 0.00 H new ATOM 0 HA ILE A 10 6.787 0.219 1.597 1.00 0.00 H new ATOM 0 HB ILE A 10 5.893 -1.981 1.406 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.295 -1.504 1.454 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.960 -2.938 0.505 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.915 -3.206 -0.757 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.529 -2.120 -0.498 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.852 -1.630 -1.582 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.740 -1.606 -0.520 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.315 -1.655 -1.586 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.656 -0.198 -0.622 1.00 0.00 H new HETATM 146 N DAB A 11 6.600 2.302 0.081 1.00 0.00 N HETATM 147 CA DAB A 11 6.892 3.404 -0.880 1.00 0.00 C HETATM 148 C DAB A 11 8.126 4.193 -0.321 1.00 0.00 C HETATM 149 O DAB A 11 7.970 5.329 0.138 1.00 0.00 O HETATM 150 CB DAB A 11 5.649 4.317 -1.107 1.00 0.00 C HETATM 151 CG DAB A 11 4.458 3.715 -1.887 1.00 0.00 C HETATM 152 ND DAB A 11 3.388 3.225 -0.994 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.049 4.470 -2.559 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.813 2.893 -2.509 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.491 3.307 0.018 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.285 4.639 -0.131 1.00 0.00 H new HETATM 0 HB2 DAB A 11 5.980 5.212 -1.635 1.00 0.00 H new HETATM 0 HA DAB A 11 7.129 3.001 -1.865 1.00 0.00 H new HETATM 0 H DAB A 11 7.174 2.188 0.916 1.00 0.00 H new ATOM 160 N THR A 12 9.355 3.615 -0.329 1.00 0.00 N ATOM 161 CA THR A 12 10.573 4.293 0.189 1.00 0.00 C ATOM 162 C THR A 12 11.843 3.664 -0.458 1.00 0.00 C ATOM 163 O THR A 12 12.009 2.438 -0.466 1.00 0.00 O ATOM 164 CB THR A 12 10.632 4.356 1.751 1.00 0.00 C ATOM 165 OG1 THR A 12 11.662 5.256 2.143 1.00 0.00 O ATOM 166 CG2 THR A 12 10.840 3.037 2.520 1.00 0.00 C ATOM 0 H THR A 12 9.529 2.677 -0.690 1.00 0.00 H new ATOM 0 HA THR A 12 10.530 5.340 -0.111 1.00 0.00 H new ATOM 0 HB THR A 12 9.628 4.679 2.025 1.00 0.00 H new ATOM 0 HG1 THR A 12 11.702 5.301 3.121 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.859 3.239 3.591 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.023 2.352 2.295 1.00 0.00 H new ATOM 0 HG23 THR A 12 11.785 2.585 2.219 1.00 0.00 H new ATOM 174 N THR A 13 12.739 4.519 -0.983 1.00 0.00 N ATOM 175 CA THR A 13 14.010 4.086 -1.628 1.00 0.00 C ATOM 176 C THR A 13 15.189 4.517 -0.708 1.00 0.00 C ATOM 177 O THR A 13 15.526 5.704 -0.624 1.00 0.00 O ATOM 178 CB THR A 13 14.153 4.636 -3.080 1.00 0.00 C ATOM 179 OG1 THR A 13 13.990 6.052 -3.132 1.00 0.00 O ATOM 180 CG2 THR A 13 13.188 3.996 -4.094 1.00 0.00 C ATOM 0 H THR A 13 12.610 5.531 -0.976 1.00 0.00 H new ATOM 0 HA THR A 13 14.015 3.002 -1.737 1.00 0.00 H new ATOM 0 HB THR A 13 15.168 4.363 -3.368 1.00 0.00 H new ATOM 0 HG1 THR A 13 14.419 6.460 -2.351 1.00 0.00 H new ATOM 0 HG21 THR A 13 13.352 4.434 -5.079 1.00 0.00 H new ATOM 0 HG22 THR A 13 13.368 2.922 -4.140 1.00 0.00 H new ATOM 0 HG23 THR A 13 12.159 4.179 -3.783 1.00 0.00 H new ATOM 188 N ALA A 14 15.806 3.539 -0.019 1.00 0.00 N ATOM 189 CA ALA A 14 16.943 3.788 0.900 1.00 0.00 C ATOM 190 C ALA A 14 18.291 3.649 0.157 1.00 0.00 C ATOM 191 O ALA A 14 18.727 2.588 -0.291 1.00 0.00 O ATOM 192 CB ALA A 14 16.841 2.812 2.086 1.00 0.00 C ATOM 193 OXT ALA A 14 18.945 4.847 0.044 1.00 0.00 O ATOM 0 H ALA A 14 15.536 2.557 -0.080 1.00 0.00 H new ATOM 0 HA ALA A 14 16.898 4.809 1.278 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.671 2.984 2.771 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.899 2.974 2.610 1.00 0.00 H new ATOM 0 HB3 ALA A 14 16.880 1.787 1.718 1.00 0.00 H new TER 200 ALA A 14