USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 87 hydrogens (0 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 73:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -17.717 0.013 -0.858 1.00 25.00 N ATOM 30 CA LEU A 3 -17.547 -1.441 -0.781 1.00 25.00 C ATOM 31 C LEU A 3 -18.262 -2.122 -1.951 1.00 25.00 C ATOM 32 O LEU A 3 -17.746 -3.065 -2.552 1.00 25.00 O ATOM 33 CB LEU A 3 -18.112 -1.975 0.543 1.00 25.00 C ATOM 34 CG LEU A 3 -17.757 -3.429 0.896 1.00 25.00 C ATOM 35 CD1 LEU A 3 -16.247 -3.599 1.070 1.00 25.00 C ATOM 36 CD2 LEU A 3 -18.468 -3.828 2.184 1.00 25.00 C ATOM 0 HA LEU A 3 -16.481 -1.664 -0.832 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -17.761 -1.331 1.350 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -19.198 -1.885 0.513 1.00 25.00 H new ATOM 0 HG LEU A 3 -18.082 -4.072 0.078 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -16.024 -4.636 1.319 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -15.741 -3.332 0.142 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -15.898 -2.950 1.873 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -18.216 -4.859 2.434 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -18.151 -3.170 2.993 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -19.546 -3.741 2.047 1.00 25.00 H new ATOM 48 N LYS A 4 -19.439 -1.617 -2.295 1.00 25.00 N ATOM 49 CA LYS A 4 -20.219 -2.169 -3.408 1.00 25.00 C ATOM 50 C LYS A 4 -19.630 -1.729 -4.739 1.00 25.00 C ATOM 51 O LYS A 4 -19.710 -2.447 -5.731 1.00 25.00 O ATOM 52 CB LYS A 4 -21.679 -1.723 -3.304 1.00 25.00 C ATOM 53 CG LYS A 4 -22.621 -2.775 -2.691 1.00 25.00 C ATOM 54 CD LYS A 4 -22.272 -3.133 -1.241 1.00 25.00 C ATOM 55 CE LYS A 4 -23.319 -4.079 -0.666 1.00 25.00 C ATOM 56 NZ LYS A 4 -22.963 -4.551 0.715 1.00 25.00 N ATOM 0 H LYS A 4 -19.879 -0.827 -1.823 1.00 25.00 H new ATOM 0 HA LYS A 4 -20.179 -3.257 -3.353 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -21.727 -0.815 -2.703 1.00 25.00 H new ATOM 0 HB3 LYS A 4 -22.040 -1.466 -4.300 1.00 25.00 H new ATOM 0 HG2 LYS A 4 -23.644 -2.402 -2.729 1.00 25.00 H new ATOM 0 HG3 LYS A 4 -22.589 -3.679 -3.299 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -21.288 -3.600 -1.201 1.00 25.00 H new ATOM 0 HD3 LYS A 4 -22.219 -2.227 -0.638 1.00 25.00 H new ATOM 0 HE2 LYS A 4 -24.285 -3.575 -0.638 1.00 25.00 H new ATOM 0 HE3 LYS A 4 -23.429 -4.940 -1.325 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 -23.704 -5.192 1.065 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 -22.054 -5.056 0.686 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 -22.884 -3.733 1.352 1.00 25.00 H new ATOM 70 N TRP A 5 -18.978 -0.576 -4.750 1.00 25.00 N ATOM 71 CA TRP A 5 -18.274 -0.115 -5.944 1.00 25.00 C ATOM 72 C TRP A 5 -17.141 -1.097 -6.248 1.00 25.00 C ATOM 73 O TRP A 5 -17.017 -1.561 -7.381 1.00 25.00 O ATOM 74 CB TRP A 5 -17.760 1.314 -5.728 1.00 25.00 C ATOM 75 CG TRP A 5 -16.752 1.792 -6.727 1.00 25.00 C ATOM 76 CD1 TRP A 5 -16.979 2.210 -7.993 1.00 25.00 C ATOM 77 CD2 TRP A 5 -15.334 1.947 -6.525 1.00 25.00 C ATOM 78 NE1 TRP A 5 -15.832 2.605 -8.611 1.00 25.00 N ATOM 79 CE2 TRP A 5 -14.790 2.464 -7.738 1.00 25.00 C ATOM 80 CE3 TRP A 5 -14.469 1.719 -5.437 1.00 25.00 C ATOM 81 CZ2 TRP A 5 -13.418 2.748 -7.889 1.00 25.00 C ATOM 82 CZ3 TRP A 5 -13.087 1.994 -5.587 1.00 25.00 C ATOM 83 CH2 TRP A 5 -12.578 2.509 -6.815 1.00 25.00 C ATOM 0 H TRP A 5 -18.920 0.057 -3.952 1.00 25.00 H new ATOM 0 HA TRP A 5 -18.945 -0.086 -6.802 1.00 25.00 H new ATOM 0 HB2 TRP A 5 -18.612 1.994 -5.742 1.00 25.00 H new ATOM 0 HB3 TRP A 5 -17.319 1.377 -4.733 1.00 25.00 H new ATOM 0 HD1 TRP A 5 -17.954 2.228 -8.458 1.00 25.00 H new ATOM 0 HE1 TRP A 5 -15.762 2.950 -9.568 1.00 25.00 H new ATOM 0 HE3 TRP A 5 -14.854 1.340 -4.502 1.00 25.00 H new ATOM 0 HZ2 TRP A 5 -13.032 3.142 -8.818 1.00 25.00 H new ATOM 0 HZ3 TRP A 5 -12.413 1.812 -4.763 1.00 25.00 H new ATOM 0 HH2 TRP A 5 -11.522 2.716 -6.909 1.00 25.00 H new ATOM 94 N ILE A 6 -16.392 -1.498 -5.227 1.00 25.00 N ATOM 95 CA ILE A 6 -15.338 -2.507 -5.396 1.00 25.00 C ATOM 96 C ILE A 6 -15.951 -3.840 -5.836 1.00 25.00 C ATOM 97 O ILE A 6 -15.510 -4.424 -6.821 1.00 25.00 O ATOM 98 CB ILE A 6 -14.507 -2.713 -4.085 1.00 25.00 C ATOM 99 CG1 ILE A 6 -13.733 -1.425 -3.743 1.00 25.00 C ATOM 100 CG2 ILE A 6 -13.516 -3.891 -4.248 1.00 25.00 C ATOM 101 CD1 ILE A 6 -13.110 -1.405 -2.338 1.00 25.00 C ATOM 0 H ILE A 6 -16.490 -1.145 -4.275 1.00 25.00 H new ATOM 0 HA ILE A 6 -14.658 -2.142 -6.166 1.00 25.00 H new ATOM 0 HB ILE A 6 -15.196 -2.945 -3.273 1.00 25.00 H new ATOM 0 HG12 ILE A 6 -12.941 -1.287 -4.479 1.00 25.00 H new ATOM 0 HG13 ILE A 6 -14.409 -0.575 -3.838 1.00 25.00 H new ATOM 0 HG21 ILE A 6 -12.948 -4.018 -3.327 1.00 25.00 H new ATOM 0 HG22 ILE A 6 -14.070 -4.805 -4.462 1.00 25.00 H new ATOM 0 HG23 ILE A 6 -12.832 -3.680 -5.070 1.00 25.00 H new ATOM 0 HD11 ILE A 6 -12.586 -0.461 -2.186 1.00 25.00 H new ATOM 0 HD12 ILE A 6 -13.896 -1.508 -1.590 1.00 25.00 H new ATOM 0 HD13 ILE A 6 -12.406 -2.231 -2.241 1.00 25.00 H new ATOM 113 N LYS A 7 -16.994 -4.301 -5.148 1.00 25.00 N ATOM 114 CA LYS A 7 -17.689 -5.533 -5.521 1.00 25.00 C ATOM 115 C LYS A 7 -18.103 -5.592 -6.981 1.00 25.00 C ATOM 116 O LYS A 7 -17.950 -6.622 -7.633 1.00 25.00 O ATOM 117 CB LYS A 7 -18.948 -5.653 -4.654 1.00 25.00 C ATOM 118 CG LYS A 7 -19.429 -7.056 -4.436 1.00 25.00 C ATOM 119 CD LYS A 7 -18.582 -7.724 -3.386 1.00 25.00 C ATOM 120 CE LYS A 7 -19.128 -9.121 -3.094 1.00 25.00 C ATOM 121 NZ LYS A 7 -18.337 -9.868 -2.067 1.00 25.00 N ATOM 0 H LYS A 7 -17.378 -3.837 -4.325 1.00 25.00 H new ATOM 0 HA LYS A 7 -16.989 -6.353 -5.362 1.00 25.00 H new ATOM 0 HB2 LYS A 7 -18.749 -5.197 -3.684 1.00 25.00 H new ATOM 0 HB3 LYS A 7 -19.748 -5.077 -5.119 1.00 25.00 H new ATOM 0 HG2 LYS A 7 -20.473 -7.049 -4.124 1.00 25.00 H new ATOM 0 HG3 LYS A 7 -19.379 -7.617 -5.369 1.00 25.00 H new ATOM 0 HD2 LYS A 7 -17.549 -7.791 -3.727 1.00 25.00 H new ATOM 0 HD3 LYS A 7 -18.578 -7.127 -2.474 1.00 25.00 H new ATOM 0 HE2 LYS A 7 -20.160 -9.035 -2.755 1.00 25.00 H new ATOM 0 HE3 LYS A 7 -19.143 -9.697 -4.019 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 -18.761 -10.806 -1.917 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 -17.357 -9.980 -2.397 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 -18.342 -9.338 -1.172 1.00 25.00 H new ATOM 135 N THR A 8 -18.617 -4.488 -7.494 1.00 25.00 N ATOM 136 CA THR A 8 -19.068 -4.434 -8.877 1.00 25.00 C ATOM 137 C THR A 8 -17.885 -4.549 -9.835 1.00 25.00 C ATOM 138 O THR A 8 -17.974 -5.230 -10.855 1.00 25.00 O ATOM 139 CB THR A 8 -19.832 -3.121 -9.156 1.00 25.00 C ATOM 140 OG1 THR A 8 -20.879 -2.971 -8.192 1.00 25.00 O ATOM 141 CG2 THR A 8 -20.466 -3.121 -10.536 1.00 25.00 C ATOM 0 H THR A 8 -18.733 -3.617 -6.976 1.00 25.00 H new ATOM 0 HA THR A 8 -19.741 -5.276 -9.039 1.00 25.00 H new ATOM 0 HB THR A 8 -19.114 -2.303 -9.096 1.00 25.00 H new ATOM 0 HG1 THR A 8 -20.492 -2.739 -7.322 1.00 25.00 H new ATOM 0 HG21 THR A 8 -20.994 -2.181 -10.694 1.00 25.00 H new ATOM 0 HG22 THR A 8 -19.690 -3.233 -11.293 1.00 25.00 H new ATOM 0 HG23 THR A 8 -21.170 -3.950 -10.613 1.00 25.00 H new ATOM 149 N LEU A 9 -16.773 -3.905 -9.506 1.00 25.00 N ATOM 150 CA LEU A 9 -15.598 -3.925 -10.384 1.00 25.00 C ATOM 151 C LEU A 9 -14.909 -5.284 -10.361 1.00 25.00 C ATOM 152 O LEU A 9 -14.430 -5.760 -11.392 1.00 25.00 O ATOM 153 CB LEU A 9 -14.591 -2.844 -9.979 1.00 25.00 C ATOM 154 CG LEU A 9 -15.035 -1.381 -10.128 1.00 25.00 C ATOM 155 CD1 LEU A 9 -13.900 -0.467 -9.680 1.00 25.00 C ATOM 156 CD2 LEU A 9 -15.434 -1.047 -11.560 1.00 25.00 C ATOM 0 H LEU A 9 -16.654 -3.366 -8.648 1.00 25.00 H new ATOM 0 HA LEU A 9 -15.953 -3.726 -11.395 1.00 25.00 H new ATOM 0 HB2 LEU A 9 -14.318 -3.010 -8.937 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -13.687 -2.985 -10.572 1.00 25.00 H new ATOM 0 HG LEU A 9 -15.914 -1.229 -9.502 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -14.208 0.573 -9.783 1.00 25.00 H new ATOM 0 HD12 LEU A 9 -13.658 -0.672 -8.637 1.00 25.00 H new ATOM 0 HD13 LEU A 9 -13.021 -0.648 -10.299 1.00 25.00 H new ATOM 0 HD21 LEU A 9 -15.741 -0.003 -11.618 1.00 25.00 H new ATOM 0 HD22 LEU A 9 -14.585 -1.213 -12.223 1.00 25.00 H new ATOM 0 HD23 LEU A 9 -16.263 -1.686 -11.865 1.00 25.00 H new ATOM 168 N LEU A 10 -14.888 -5.918 -9.196 1.00 25.00 N ATOM 169 CA LEU A 10 -14.319 -7.258 -9.060 1.00 25.00 C ATOM 170 C LEU A 10 -15.145 -8.236 -9.873 1.00 25.00 C ATOM 171 O LEU A 10 -14.624 -9.137 -10.520 1.00 25.00 O ATOM 172 CB LEU A 10 -14.320 -7.714 -7.594 1.00 25.00 C ATOM 173 CG LEU A 10 -13.291 -7.076 -6.651 1.00 25.00 C ATOM 174 CD1 LEU A 10 -13.538 -7.589 -5.236 1.00 25.00 C ATOM 175 CD2 LEU A 10 -11.858 -7.399 -7.062 1.00 25.00 C ATOM 0 H LEU A 10 -15.258 -5.528 -8.329 1.00 25.00 H new ATOM 0 HA LEU A 10 -13.290 -7.230 -9.419 1.00 25.00 H new ATOM 0 HB2 LEU A 10 -15.313 -7.527 -7.184 1.00 25.00 H new ATOM 0 HB3 LEU A 10 -14.167 -8.793 -7.578 1.00 25.00 H new ATOM 0 HG LEU A 10 -13.411 -5.994 -6.700 1.00 25.00 H new ATOM 0 HD11 LEU A 10 -12.813 -7.143 -4.555 1.00 25.00 H new ATOM 0 HD12 LEU A 10 -14.546 -7.318 -4.921 1.00 25.00 H new ATOM 0 HD13 LEU A 10 -13.432 -8.674 -5.219 1.00 25.00 H new ATOM 0 HD21 LEU A 10 -11.165 -6.927 -6.366 1.00 25.00 H new ATOM 0 HD22 LEU A 10 -11.709 -8.479 -7.046 1.00 25.00 H new ATOM 0 HD23 LEU A 10 -11.675 -7.023 -8.068 1.00 25.00 H new