USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 75 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 1 ASP N :NH3+ -164:sc= -0.0358 (180deg=-0.372) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS :FLIP no HE2:sc= -0.18 F(o=-1.7,f=-0.18) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA ASP A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C ASP A 1 2.548 -1.422 -1.550 1.00 0.00 C ATOM 4 O ASP A 1 2.578 -1.835 -2.708 1.00 0.00 O ATOM 5 CB ASP A 1 3.307 0.899 -1.147 1.00 0.00 C ATOM 6 CG ASP A 1 3.186 2.245 -1.863 1.00 0.00 C ATOM 7 OD1 ASP A 1 2.904 2.304 -3.069 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.396 3.279 -1.121 1.00 0.00 O ATOM 0 H1 ASP A 1 0.778 0.881 0.076 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.676 -0.813 0.015 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.984 -0.069 0.801 1.00 0.00 H new ATOM 0 HA ASP A 1 1.417 0.373 -2.032 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.521 1.083 -0.094 1.00 0.00 H new ATOM 0 HB3 ASP A 1 4.162 0.362 -1.557 1.00 0.00 H new ATOM 13 N MET A 2 2.906 -2.132 -0.491 1.00 0.00 N ATOM 14 CA MET A 2 3.378 -3.499 -0.630 1.00 0.00 C ATOM 15 C MET A 2 2.328 -4.374 -1.318 1.00 0.00 C ATOM 16 O MET A 2 2.660 -5.401 -1.908 1.00 0.00 O ATOM 17 CB MET A 2 3.695 -4.074 0.752 1.00 0.00 C ATOM 18 CG MET A 2 2.486 -3.962 1.683 1.00 0.00 C ATOM 19 SD MET A 2 1.837 -5.586 2.038 1.00 0.00 S ATOM 20 CE MET A 2 0.356 -5.139 2.930 1.00 0.00 C ATOM 0 H MET A 2 2.879 -1.786 0.468 1.00 0.00 H new ATOM 0 HA MET A 2 4.278 -3.491 -1.245 1.00 0.00 H new ATOM 0 HB2 MET A 2 3.989 -5.119 0.656 1.00 0.00 H new ATOM 0 HB3 MET A 2 4.543 -3.543 1.185 1.00 0.00 H new ATOM 0 HG2 MET A 2 2.775 -3.466 2.610 1.00 0.00 H new ATOM 0 HG3 MET A 2 1.715 -3.347 1.219 1.00 0.00 H new ATOM 0 HE1 MET A 2 -0.175 -6.043 3.229 1.00 0.00 H new ATOM 0 HE2 MET A 2 0.625 -4.566 3.817 1.00 0.00 H new ATOM 0 HE3 MET A 2 -0.287 -4.536 2.289 1.00 0.00 H new ATOM 30 N HIS A 3 1.082 -3.934 -1.221 1.00 0.00 N ATOM 31 CA HIS A 3 -0.019 -4.664 -1.826 1.00 0.00 C ATOM 32 C HIS A 3 0.202 -4.766 -3.337 1.00 0.00 C ATOM 33 O HIS A 3 -0.433 -5.579 -4.007 1.00 0.00 O ATOM 34 CB HIS A 3 -1.360 -4.022 -1.466 1.00 0.00 C ATOM 35 CG HIS A 3 -2.396 -5.002 -0.967 1.00 0.00 C ATOM 36 ND1 HIS A 3 -2.317 -6.345 -0.744 1.00 0.00 N flip ATOM 37 CD2 HIS A 3 -3.687 -4.626 -0.642 1.00 0.00 C flip ATOM 38 CE1 HIS A 3 -3.496 -6.767 -0.304 1.00 0.00 C flip ATOM 39 NE2 HIS A 3 -4.347 -5.703 -0.240 1.00 0.00 N flip ATOM 0 H HIS A 3 0.811 -3.081 -0.732 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.049 -5.678 -1.428 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.194 -3.263 -0.701 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.753 -3.509 -2.344 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -1.492 -6.927 -0.890 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -4.089 -3.625 -0.705 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -3.741 -7.785 -0.040 1.00 0.00 H new ATOM 47 N ASP A 4 1.105 -3.930 -3.828 1.00 0.00 N ATOM 48 CA ASP A 4 1.418 -3.916 -5.247 1.00 0.00 C ATOM 49 C ASP A 4 2.062 -5.248 -5.636 1.00 0.00 C ATOM 50 O ASP A 4 1.897 -5.717 -6.761 1.00 0.00 O ATOM 51 CB ASP A 4 2.407 -2.798 -5.582 1.00 0.00 C ATOM 52 CG ASP A 4 1.766 -1.473 -6.002 1.00 0.00 C ATOM 53 OD1 ASP A 4 1.857 -0.464 -5.287 1.00 0.00 O ATOM 54 OD2 ASP A 4 1.144 -1.503 -7.132 1.00 0.00 O ATOM 0 H ASP A 4 1.630 -3.258 -3.269 1.00 0.00 H new ATOM 0 HA ASP A 4 0.490 -3.753 -5.795 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.039 -2.619 -4.712 1.00 0.00 H new ATOM 0 HB3 ASP A 4 3.060 -3.139 -6.385 1.00 0.00 H new ATOM 60 N PHE A 5 2.784 -5.821 -4.683 1.00 0.00 N ATOM 61 CA PHE A 5 3.454 -7.090 -4.912 1.00 0.00 C ATOM 62 C PHE A 5 2.455 -8.248 -4.895 1.00 0.00 C ATOM 63 O PHE A 5 2.706 -9.298 -5.484 1.00 0.00 O ATOM 64 CB PHE A 5 4.456 -7.279 -3.771 1.00 0.00 C ATOM 65 CG PHE A 5 4.639 -8.735 -3.339 1.00 0.00 C ATOM 66 CD1 PHE A 5 5.193 -9.634 -4.196 1.00 0.00 C ATOM 67 CD2 PHE A 5 4.249 -9.130 -2.098 1.00 0.00 C ATOM 68 CE1 PHE A 5 5.364 -10.985 -3.795 1.00 0.00 C ATOM 69 CE2 PHE A 5 4.419 -10.482 -1.697 1.00 0.00 C ATOM 70 CZ PHE A 5 4.973 -11.381 -2.554 1.00 0.00 C ATOM 0 H PHE A 5 2.919 -5.429 -3.751 1.00 0.00 H new ATOM 0 HA PHE A 5 3.943 -7.082 -5.886 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.422 -6.878 -4.079 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.127 -6.694 -2.912 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.503 -9.320 -5.182 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.810 -8.416 -1.417 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.805 -11.699 -4.476 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.108 -10.796 -0.711 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.102 -12.409 -2.249 1.00 0.00 H new ATOM 80 N PHE A 6 1.342 -8.018 -4.213 1.00 0.00 N ATOM 81 CA PHE A 6 0.304 -9.029 -4.111 1.00 0.00 C ATOM 82 C PHE A 6 -0.490 -9.133 -5.415 1.00 0.00 C ATOM 83 O PHE A 6 -0.932 -10.217 -5.792 1.00 0.00 O ATOM 84 CB PHE A 6 -0.638 -8.591 -2.988 1.00 0.00 C ATOM 85 CG PHE A 6 -0.082 -8.825 -1.582 1.00 0.00 C ATOM 86 CD1 PHE A 6 1.043 -8.176 -1.179 1.00 0.00 C ATOM 87 CD2 PHE A 6 -0.712 -9.683 -0.735 1.00 0.00 C ATOM 88 CE1 PHE A 6 1.560 -8.393 0.126 1.00 0.00 C ATOM 89 CE2 PHE A 6 -0.195 -9.900 0.570 1.00 0.00 C ATOM 90 CZ PHE A 6 0.930 -9.251 0.972 1.00 0.00 C ATOM 0 H PHE A 6 1.137 -7.146 -3.726 1.00 0.00 H new ATOM 0 HA PHE A 6 0.751 -10.003 -3.911 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.861 -7.531 -3.108 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.581 -9.128 -3.089 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.544 -7.495 -1.852 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.605 -10.199 -1.055 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.453 -7.877 0.446 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.696 -10.580 1.243 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.324 -9.417 1.964 1.00 0.00 H new ATOM 100 N VAL A 7 -0.646 -7.991 -6.068 1.00 0.00 N ATOM 101 CA VAL A 7 -1.379 -7.940 -7.322 1.00 0.00 C ATOM 102 C VAL A 7 -0.616 -8.731 -8.386 1.00 0.00 C ATOM 103 O VAL A 7 -1.209 -9.220 -9.346 1.00 0.00 O ATOM 104 CB VAL A 7 -1.629 -6.485 -7.723 1.00 0.00 C ATOM 105 CG1 VAL A 7 -2.285 -5.706 -6.581 1.00 0.00 C ATOM 106 CG2 VAL A 7 -0.332 -5.810 -8.173 1.00 0.00 C ATOM 0 H VAL A 7 -0.277 -7.094 -5.753 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.358 -8.405 -7.211 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.318 -6.484 -8.568 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.452 -4.675 -6.893 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.239 -6.167 -6.327 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.632 -5.720 -5.709 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.538 -4.777 -8.453 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.390 -5.828 -7.357 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.077 -6.343 -9.031 1.00 0.00 H new ATOM 116 N GLY A 8 0.689 -8.832 -8.180 1.00 0.00 N ATOM 117 CA GLY A 8 1.540 -9.555 -9.110 1.00 0.00 C ATOM 118 C GLY A 8 1.366 -11.067 -8.951 1.00 0.00 C ATOM 119 O GLY A 8 1.736 -11.835 -9.837 1.00 0.00 O ATOM 0 H GLY A 8 1.178 -8.425 -7.383 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.298 -9.263 -10.132 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.582 -9.285 -8.940 1.00 0.00 H new ATOM 123 N LEU A 9 0.802 -11.449 -7.814 1.00 0.00 N ATOM 124 CA LEU A 9 0.574 -12.855 -7.527 1.00 0.00 C ATOM 125 C LEU A 9 -0.752 -13.290 -8.153 1.00 0.00 C ATOM 126 O LEU A 9 -0.961 -14.474 -8.412 1.00 0.00 O ATOM 127 CB LEU A 9 0.658 -13.115 -6.022 1.00 0.00 C ATOM 128 CG LEU A 9 0.458 -14.565 -5.579 1.00 0.00 C ATOM 129 CD1 LEU A 9 1.802 -15.267 -5.376 1.00 0.00 C ATOM 130 CD2 LEU A 9 -0.423 -14.641 -4.331 1.00 0.00 C ATOM 0 H LEU A 9 0.496 -10.809 -7.081 1.00 0.00 H new ATOM 0 HA LEU A 9 1.356 -13.467 -7.977 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.633 -12.780 -5.670 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.090 -12.498 -5.525 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.065 -15.096 -6.375 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.631 -16.296 -5.061 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.360 -15.262 -6.312 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.374 -14.744 -4.610 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.549 -15.683 -4.038 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.049 -14.090 -3.518 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.398 -14.204 -4.547 1.00 0.00 H new ATOM 142 N MET A 10 -1.613 -12.309 -8.380 1.00 0.00 N ATOM 143 CA MET A 10 -2.914 -12.576 -8.971 1.00 0.00 C ATOM 144 C MET A 10 -2.802 -12.749 -10.487 1.00 0.00 C ATOM 145 O MET A 10 -1.719 -13.016 -11.006 1.00 0.00 O ATOM 146 CB MET A 10 -3.865 -11.420 -8.657 1.00 0.00 C ATOM 147 CG MET A 10 -5.220 -11.939 -8.173 1.00 0.00 C ATOM 148 SD MET A 10 -6.251 -10.574 -7.665 1.00 0.00 S ATOM 149 CE MET A 10 -7.865 -11.288 -7.935 1.00 0.00 C ATOM 0 H MET A 10 -1.435 -11.328 -8.165 1.00 0.00 H new ATOM 0 HA MET A 10 -3.302 -13.502 -8.546 1.00 0.00 H new ATOM 0 HB2 MET A 10 -3.424 -10.779 -7.894 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.004 -10.807 -9.547 1.00 0.00 H new ATOM 0 HG2 MET A 10 -5.710 -12.499 -8.970 1.00 0.00 H new ATOM 0 HG3 MET A 10 -5.078 -12.628 -7.340 1.00 0.00 H new ATOM 0 HE1 MET A 10 -8.633 -10.563 -7.666 1.00 0.00 H new ATOM 0 HE2 MET A 10 -7.973 -11.557 -8.986 1.00 0.00 H new ATOM 0 HE3 MET A 10 -7.976 -12.180 -7.319 1.00 0.00 H new TER 159 MET A 10