USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 87 hydrogens (9 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 6 B3S H2 : A 6 B3S N : A 5 CYS C :(H bumps) USER MOD Single : A 6 B3S OD : 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 12:sc= 0.807 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 8.544 3.475 -3.868 1.00 0.00 C HETATM 2 O ACE A 1 8.389 3.058 -2.721 1.00 0.00 O HETATM 3 CH3 ACE A 1 7.970 2.736 -5.027 1.00 0.00 C HETATM 0 H1 ACE A 1 7.271 3.381 -5.560 1.00 0.00 H new HETATM 0 H2 ACE A 1 8.773 2.436 -5.701 1.00 0.00 H new HETATM 0 H3 ACE A 1 7.445 1.850 -4.670 1.00 0.00 H new ATOM 7 N ILE A 2 9.209 4.578 -4.181 1.00 0.00 N ATOM 8 CA ILE A 2 9.823 5.399 -3.152 1.00 0.00 C ATOM 9 C ILE A 2 9.399 6.857 -3.348 1.00 0.00 C ATOM 10 O ILE A 2 10.232 7.760 -3.305 1.00 0.00 O ATOM 11 CB ILE A 2 11.340 5.197 -3.138 1.00 0.00 C ATOM 12 CG1 ILE A 2 11.971 5.699 -4.438 1.00 0.00 C ATOM 13 CG2 ILE A 2 11.695 3.736 -2.855 1.00 0.00 C ATOM 14 CD1 ILE A 2 11.662 4.753 -5.599 1.00 0.00 C ATOM 0 H ILE A 2 9.336 4.922 -5.133 1.00 0.00 H new ATOM 0 HA ILE A 2 9.475 5.095 -2.165 1.00 0.00 H new ATOM 0 HB ILE A 2 11.757 5.793 -2.326 1.00 0.00 H new ATOM 0 HG12 ILE A 2 11.595 6.696 -4.667 1.00 0.00 H new ATOM 0 HG13 ILE A 2 13.050 5.786 -4.313 1.00 0.00 H new ATOM 0 HG21 ILE A 2 12.779 3.619 -2.850 1.00 0.00 H new ATOM 0 HG22 ILE A 2 11.295 3.446 -1.884 1.00 0.00 H new ATOM 0 HG23 ILE A 2 11.265 3.101 -3.629 1.00 0.00 H new ATOM 0 HD11 ILE A 2 12.122 5.134 -6.511 1.00 0.00 H new ATOM 0 HD12 ILE A 2 12.060 3.763 -5.377 1.00 0.00 H new ATOM 0 HD13 ILE A 2 10.583 4.687 -5.738 1.00 0.00 H new ATOM 25 N TRP A 3 8.104 7.039 -3.560 1.00 0.00 N ATOM 26 CA TRP A 3 7.559 8.370 -3.763 1.00 0.00 C ATOM 27 C TRP A 3 6.041 8.292 -3.587 1.00 0.00 C ATOM 28 O TRP A 3 5.462 7.209 -3.637 1.00 0.00 O ATOM 29 CB TRP A 3 7.975 8.932 -5.123 1.00 0.00 C ATOM 30 CG TRP A 3 8.498 10.368 -5.072 1.00 0.00 C ATOM 31 CD1 TRP A 3 9.159 10.970 -4.073 1.00 0.00 C ATOM 32 CD2 TRP A 3 8.376 11.366 -6.107 1.00 0.00 C ATOM 33 NE1 TRP A 3 9.471 12.277 -4.388 1.00 0.00 N ATOM 34 CE2 TRP A 3 8.979 12.526 -5.664 1.00 0.00 C ATOM 35 CE3 TRP A 3 7.775 11.292 -7.376 1.00 0.00 C ATOM 36 CZ2 TRP A 3 9.041 13.698 -6.427 1.00 0.00 C ATOM 37 CZ3 TRP A 3 7.845 12.471 -8.126 1.00 0.00 C ATOM 38 CH2 TRP A 3 8.449 13.646 -7.695 1.00 0.00 C ATOM 0 H TRP A 3 7.416 6.287 -3.596 1.00 0.00 H new ATOM 0 HA TRP A 3 7.959 9.066 -3.026 1.00 0.00 H new ATOM 0 HB2 TRP A 3 8.747 8.291 -5.548 1.00 0.00 H new ATOM 0 HB3 TRP A 3 7.120 8.892 -5.798 1.00 0.00 H new ATOM 0 HD1 TRP A 3 9.415 10.492 -3.139 1.00 0.00 H new ATOM 0 HE1 TRP A 3 9.971 12.939 -3.794 1.00 0.00 H new ATOM 0 HE3 TRP A 3 7.297 10.396 -7.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 9.519 14.593 -6.058 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 7.398 12.468 -9.109 1.00 0.00 H new ATOM 0 HH2 TRP A 3 8.462 14.516 -8.335 1.00 0.00 H new ATOM 48 N GLY A 4 5.440 9.455 -3.385 1.00 0.00 N ATOM 49 CA GLY A 4 4.000 9.532 -3.202 1.00 0.00 C ATOM 50 C GLY A 4 3.277 8.550 -4.124 1.00 0.00 C ATOM 51 O GLY A 4 3.097 8.824 -5.310 1.00 0.00 O ATOM 0 H GLY A 4 5.924 10.352 -3.344 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.750 9.313 -2.164 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.658 10.547 -3.405 1.00 0.00 H new ATOM 55 N CYS A 5 2.881 7.426 -3.546 1.00 0.00 N ATOM 56 CA CYS A 5 2.182 6.401 -4.302 1.00 0.00 C ATOM 57 C CYS A 5 0.743 6.321 -3.786 1.00 0.00 C ATOM 58 O CYS A 5 0.345 7.011 -2.846 1.00 0.00 O ATOM 59 CB CYS A 5 2.894 5.049 -4.217 1.00 0.00 C ATOM 60 SG CYS A 5 2.845 4.058 -5.755 1.00 0.00 S ATOM 0 H CYS A 5 3.031 7.202 -2.562 1.00 0.00 H new ATOM 0 HA CYS A 5 2.175 6.667 -5.359 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.935 5.219 -3.944 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.444 4.467 -3.412 1.00 0.00 H new HETATM 64 N B3S A 6 -0.041 5.450 -4.429 1.00 0.00 N HETATM 65 OD B3S A 6 -3.707 5.549 -4.726 1.00 0.00 O HETATM 66 CG B3S A 6 -2.404 5.123 -5.131 1.00 0.00 C HETATM 67 CB B3S A 6 -1.398 5.081 -3.955 1.00 0.00 C HETATM 68 CA B3S A 6 -1.365 3.678 -3.299 1.00 0.00 C HETATM 69 C B3S A 6 -0.252 3.447 -2.272 1.00 0.00 C HETATM 70 O B3S A 6 0.660 2.674 -2.559 1.00 0.00 O HETATM 0 HG3 B3S A 6 -2.029 5.797 -5.901 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -2.473 4.132 -5.580 1.00 0.00 H new HETATM 0 HD B3S A 6 -4.304 5.560 -5.503 1.00 0.00 H new HETATM 0 HB B3S A 6 -1.725 5.801 -3.205 1.00 0.00 H new HETATM 0 HA2 B3S A 6 -2.324 3.503 -2.812 1.00 0.00 H new HETATM 0 HA1 B3S A 6 -1.267 2.932 -4.087 1.00 0.00 H new HETATM 0 H B3S A 6 0.111 5.683 -5.410 1.00 0.00 H new ATOM 77 N GLY A 7 -0.352 4.094 -1.119 1.00 0.00 N ATOM 78 CA GLY A 7 0.646 3.927 -0.078 1.00 0.00 C ATOM 79 C GLY A 7 2.033 4.338 -0.577 1.00 0.00 C ATOM 80 O GLY A 7 2.638 3.637 -1.387 1.00 0.00 O ATOM 0 H GLY A 7 -1.110 4.735 -0.884 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.375 4.528 0.790 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.666 2.887 0.248 1.00 0.00 H new ATOM 84 N LYS A 8 2.496 5.473 -0.073 1.00 0.00 N ATOM 85 CA LYS A 8 3.800 5.985 -0.458 1.00 0.00 C ATOM 86 C LYS A 8 4.890 5.191 0.266 1.00 0.00 C ATOM 87 O LYS A 8 5.716 5.765 0.973 1.00 0.00 O ATOM 88 CB LYS A 8 3.875 7.494 -0.215 1.00 0.00 C ATOM 89 CG LYS A 8 3.691 7.820 1.269 1.00 0.00 C ATOM 90 CD LYS A 8 4.826 8.709 1.781 1.00 0.00 C ATOM 91 CE LYS A 8 4.350 9.602 2.928 1.00 0.00 C ATOM 92 NZ LYS A 8 4.313 8.841 4.196 1.00 0.00 N ATOM 0 H LYS A 8 1.991 6.052 0.598 1.00 0.00 H new ATOM 0 HA LYS A 8 3.963 5.848 -1.527 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.837 7.874 -0.558 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.106 7.999 -0.800 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.735 8.322 1.419 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.659 6.896 1.847 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.655 8.087 2.120 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.203 9.328 0.967 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.016 10.459 3.030 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.358 9.995 2.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.988 9.462 4.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.659 8.038 4.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.266 8.487 4.417 1.00 0.00 H new ATOM 101 N LEU A 9 4.855 3.882 0.065 1.00 0.00 N ATOM 102 CA LEU A 9 5.828 3.002 0.689 1.00 0.00 C ATOM 103 C LEU A 9 5.781 1.632 0.011 1.00 0.00 C ATOM 104 O LEU A 9 6.821 1.034 -0.261 1.00 0.00 O ATOM 105 CB LEU A 9 5.608 2.947 2.203 1.00 0.00 C ATOM 106 CG LEU A 9 6.676 2.205 3.009 1.00 0.00 C ATOM 107 CD1 LEU A 9 6.898 2.871 4.368 1.00 0.00 C ATOM 108 CD2 LEU A 9 6.325 0.722 3.148 1.00 0.00 C ATOM 0 H LEU A 9 4.167 3.409 -0.522 1.00 0.00 H new ATOM 0 HA LEU A 9 6.837 3.391 0.550 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.542 3.968 2.578 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.644 2.475 2.393 1.00 0.00 H new ATOM 0 HG LEU A 9 7.618 2.264 2.464 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.662 2.324 4.921 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.225 3.900 4.220 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.966 2.864 4.933 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.100 0.217 3.725 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.368 0.621 3.660 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.257 0.270 2.159 1.00 0.00 H new ATOM 119 N ILE A 10 4.564 1.175 -0.243 1.00 0.00 N ATOM 120 CA ILE A 10 4.368 -0.114 -0.885 1.00 0.00 C ATOM 121 C ILE A 10 3.122 -0.053 -1.772 1.00 0.00 C ATOM 122 O ILE A 10 1.999 -0.120 -1.275 1.00 0.00 O ATOM 123 CB ILE A 10 4.326 -1.232 0.158 1.00 0.00 C ATOM 124 CG1 ILE A 10 5.738 -1.632 0.589 1.00 0.00 C ATOM 125 CG2 ILE A 10 3.522 -2.429 -0.352 1.00 0.00 C ATOM 126 CD1 ILE A 10 6.576 -2.069 -0.614 1.00 0.00 C ATOM 0 H ILE A 10 3.704 1.674 -0.016 1.00 0.00 H new ATOM 0 HA ILE A 10 5.211 -0.348 -1.535 1.00 0.00 H new ATOM 0 HB ILE A 10 3.813 -0.854 1.043 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.222 -0.792 1.087 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.684 -2.445 1.314 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.508 -3.209 0.409 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.501 -2.116 -0.569 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.983 -2.817 -1.260 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.575 -2.348 -0.279 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.103 -2.925 -1.096 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.648 -1.246 -1.325 1.00 0.00 H new ATOM 137 N CYS A 11 3.363 0.074 -3.069 1.00 0.00 N ATOM 138 CA CYS A 11 2.274 0.145 -4.028 1.00 0.00 C ATOM 139 C CYS A 11 2.008 -1.266 -4.557 1.00 0.00 C ATOM 140 O CYS A 11 1.589 -1.434 -5.701 1.00 0.00 O ATOM 141 CB CYS A 11 2.578 1.131 -5.157 1.00 0.00 C ATOM 142 SG CYS A 11 1.451 2.570 -5.245 1.00 0.00 S ATOM 0 H CYS A 11 4.296 0.130 -3.478 1.00 0.00 H new ATOM 0 HA CYS A 11 1.377 0.523 -3.537 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.599 1.494 -5.038 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.538 0.598 -6.107 1.00 0.00 H new ATOM 146 N THR A 12 2.262 -2.243 -3.701 1.00 0.00 N ATOM 147 CA THR A 12 2.056 -3.634 -4.068 1.00 0.00 C ATOM 148 C THR A 12 1.789 -4.480 -2.822 1.00 0.00 C ATOM 149 O THR A 12 1.987 -4.019 -1.699 1.00 0.00 O ATOM 150 CB THR A 12 3.275 -4.097 -4.868 1.00 0.00 C ATOM 151 OG1 THR A 12 2.727 -4.945 -5.875 1.00 0.00 O ATOM 152 CG2 THR A 12 4.189 -5.020 -4.060 1.00 0.00 C ATOM 0 H THR A 12 2.609 -2.100 -2.753 1.00 0.00 H new ATOM 0 HA THR A 12 1.173 -3.751 -4.697 1.00 0.00 H new ATOM 0 HB THR A 12 3.841 -3.228 -5.203 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.449 -5.289 -6.442 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.038 -5.319 -4.674 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.548 -4.493 -3.176 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.633 -5.906 -3.754 1.00 0.00 H new ATOM 160 N THR A 13 1.344 -5.705 -3.062 1.00 0.00 N ATOM 161 CA THR A 13 1.048 -6.621 -1.973 1.00 0.00 C ATOM 162 C THR A 13 0.914 -8.051 -2.501 1.00 0.00 C ATOM 163 O THR A 13 -0.182 -8.491 -2.843 1.00 0.00 O ATOM 164 CB THR A 13 -0.208 -6.116 -1.260 1.00 0.00 C ATOM 165 OG1 THR A 13 0.272 -5.090 -0.397 1.00 0.00 O ATOM 166 CG2 THR A 13 -0.799 -7.159 -0.308 1.00 0.00 C ATOM 0 H THR A 13 1.181 -6.085 -3.995 1.00 0.00 H new ATOM 0 HA THR A 13 1.861 -6.651 -1.248 1.00 0.00 H new ATOM 0 HB THR A 13 -0.957 -5.834 -2.000 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.199 -4.875 -0.629 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.688 -6.751 0.172 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.068 -8.053 -0.870 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.062 -7.417 0.452 1.00 0.00 H new ATOM 174 N ALA A 14 2.047 -8.737 -2.550 1.00 0.00 N ATOM 175 CA ALA A 14 2.071 -10.108 -3.030 1.00 0.00 C ATOM 176 C ALA A 14 1.705 -11.052 -1.883 1.00 0.00 C ATOM 177 O ALA A 14 2.044 -10.794 -0.729 1.00 0.00 O ATOM 178 CB ALA A 14 3.446 -10.418 -3.623 1.00 0.00 C ATOM 0 H ALA A 14 2.955 -8.369 -2.265 1.00 0.00 H new ATOM 0 HA ALA A 14 1.335 -10.250 -3.822 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.463 -11.447 -3.983 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.646 -9.740 -4.453 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.210 -10.289 -2.857 1.00 0.00 H new TER 184 ALA A 14