USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 77 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 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ -109:sc= 0.0868 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA HIS A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C HIS A 1 2.901 -1.282 -1.347 1.00 0.00 C ATOM 4 O HIS A 1 2.768 -2.179 -0.516 1.00 0.00 O ATOM 5 CB HIS A 1 2.924 1.266 -1.368 1.00 0.00 C ATOM 6 CG HIS A 1 2.306 2.339 -2.232 1.00 0.00 C ATOM 7 ND1 HIS A 1 1.127 2.984 -1.899 1.00 0.00 N ATOM 8 CD2 HIS A 1 2.715 2.875 -3.418 1.00 0.00 C ATOM 9 CE1 HIS A 1 0.849 3.864 -2.849 1.00 0.00 C ATOM 10 NE2 HIS A 1 1.834 3.795 -3.790 1.00 0.00 N ATOM 0 H1 HIS A 1 0.314 -0.139 -0.202 1.00 0.00 H new ATOM 0 H2 HIS A 1 1.665 -0.771 0.609 1.00 0.00 H new ATOM 0 H3 HIS A 1 1.459 0.910 0.485 1.00 0.00 H new ATOM 0 HA HIS A 1 1.382 0.013 -2.088 1.00 0.00 H new ATOM 0 HB2 HIS A 1 3.099 1.672 -0.372 1.00 0.00 H new ATOM 0 HB3 HIS A 1 3.898 0.999 -1.779 1.00 0.00 H new ATOM 0 HD2 HIS A 1 3.606 2.597 -3.962 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -0.008 4.521 -2.874 1.00 0.00 H new ATOM 0 HE2 HIS A 1 1.885 4.358 -4.639 1.00 0.00 H new ATOM 18 N LYS A 2 3.739 -1.329 -2.372 1.00 0.00 N ATOM 19 CA LYS A 2 4.589 -2.486 -2.593 1.00 0.00 C ATOM 20 C LYS A 2 5.678 -2.526 -1.519 1.00 0.00 C ATOM 21 O LYS A 2 6.255 -3.580 -1.254 1.00 0.00 O ATOM 22 CB LYS A 2 5.135 -2.486 -4.022 1.00 0.00 C ATOM 23 CG LYS A 2 6.091 -3.659 -4.244 1.00 0.00 C ATOM 24 CD LYS A 2 7.510 -3.164 -4.532 1.00 0.00 C ATOM 25 CE LYS A 2 8.385 -3.250 -3.279 1.00 0.00 C ATOM 26 NZ LYS A 2 9.785 -3.557 -3.646 1.00 0.00 N ATOM 0 H LYS A 2 3.847 -0.583 -3.059 1.00 0.00 H new ATOM 0 HA LYS A 2 4.012 -3.406 -2.497 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.309 -2.546 -4.731 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.654 -1.547 -4.217 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.098 -4.299 -3.362 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.738 -4.267 -5.077 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.952 -3.760 -5.330 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.475 -2.134 -4.886 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.344 -2.307 -2.734 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.000 -4.021 -2.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 10.366 -3.612 -2.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.821 -4.468 -4.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 10.154 -2.807 -4.265 1.00 0.00 H new ATOM 39 N THR A 3 5.926 -1.366 -0.929 1.00 0.00 N ATOM 40 CA THR A 3 6.935 -1.255 0.110 1.00 0.00 C ATOM 41 C THR A 3 6.458 -1.940 1.392 1.00 0.00 C ATOM 42 O THR A 3 7.269 -2.432 2.176 1.00 0.00 O ATOM 43 CB THR A 3 7.259 0.228 0.298 1.00 0.00 C ATOM 44 OG1 THR A 3 7.678 0.659 -0.994 1.00 0.00 O ATOM 45 CG2 THR A 3 8.489 0.452 1.182 1.00 0.00 C ATOM 0 H THR A 3 5.445 -0.494 -1.151 1.00 0.00 H new ATOM 0 HA THR A 3 7.853 -1.770 -0.174 1.00 0.00 H new ATOM 0 HB THR A 3 6.399 0.734 0.737 1.00 0.00 H new ATOM 0 HG1 THR A 3 7.906 1.612 -0.963 1.00 0.00 H new ATOM 0 HG21 THR A 3 8.675 1.521 1.283 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.313 0.020 2.167 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.356 -0.026 0.726 1.00 0.00 H new ATOM 53 N ASP A 4 5.145 -1.951 1.566 1.00 0.00 N ATOM 54 CA ASP A 4 4.550 -2.567 2.739 1.00 0.00 C ATOM 55 C ASP A 4 4.711 -4.086 2.649 1.00 0.00 C ATOM 56 O ASP A 4 4.796 -4.767 3.670 1.00 0.00 O ATOM 57 CB ASP A 4 3.055 -2.255 2.828 1.00 0.00 C ATOM 58 CG ASP A 4 2.257 -3.168 3.761 1.00 0.00 C ATOM 59 OD1 ASP A 4 1.851 -2.761 4.859 1.00 0.00 O ATOM 60 OD2 ASP A 4 2.054 -4.361 3.313 1.00 0.00 O ATOM 0 H ASP A 4 4.476 -1.543 0.913 1.00 0.00 H new ATOM 0 HA ASP A 4 5.054 -2.170 3.620 1.00 0.00 H new ATOM 0 HB2 ASP A 4 2.934 -1.225 3.162 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.626 -2.319 1.828 1.00 0.00 H new ATOM 66 N SER A 5 4.747 -4.573 1.417 1.00 0.00 N ATOM 67 CA SER A 5 4.896 -5.999 1.180 1.00 0.00 C ATOM 68 C SER A 5 6.282 -6.463 1.633 1.00 0.00 C ATOM 69 O SER A 5 6.489 -7.647 1.895 1.00 0.00 O ATOM 70 CB SER A 5 4.680 -6.337 -0.297 1.00 0.00 C ATOM 71 OG SER A 5 4.334 -7.706 -0.486 1.00 0.00 O ATOM 0 H SER A 5 4.676 -4.005 0.573 1.00 0.00 H new ATOM 0 HA SER A 5 4.137 -6.523 1.760 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.890 -5.704 -0.702 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.588 -6.112 -0.857 1.00 0.00 H new ATOM 0 HG SER A 5 4.203 -7.881 -1.441 1.00 0.00 H new ATOM 77 N PHE A 6 7.195 -5.506 1.712 1.00 0.00 N ATOM 78 CA PHE A 6 8.555 -5.802 2.130 1.00 0.00 C ATOM 79 C PHE A 6 8.625 -6.039 3.640 1.00 0.00 C ATOM 80 O PHE A 6 9.584 -6.630 4.134 1.00 0.00 O ATOM 81 CB PHE A 6 9.407 -4.581 1.777 1.00 0.00 C ATOM 82 CG PHE A 6 10.681 -4.915 1.000 1.00 0.00 C ATOM 83 CD1 PHE A 6 10.597 -5.440 -0.252 1.00 0.00 C ATOM 84 CD2 PHE A 6 11.899 -4.687 1.561 1.00 0.00 C ATOM 85 CE1 PHE A 6 11.780 -5.750 -0.973 1.00 0.00 C ATOM 86 CE2 PHE A 6 13.082 -4.997 0.839 1.00 0.00 C ATOM 87 CZ PHE A 6 12.998 -5.522 -0.413 1.00 0.00 C ATOM 0 H PHE A 6 7.020 -4.525 1.494 1.00 0.00 H new ATOM 0 HA PHE A 6 8.910 -6.704 1.631 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.805 -3.889 1.188 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.680 -4.063 2.696 1.00 0.00 H new ATOM 0 HD1 PHE A 6 9.630 -5.621 -0.698 1.00 0.00 H new ATOM 0 HD2 PHE A 6 11.966 -4.270 2.555 1.00 0.00 H new ATOM 0 HE1 PHE A 6 11.713 -6.167 -1.967 1.00 0.00 H new ATOM 0 HE2 PHE A 6 14.049 -4.816 1.284 1.00 0.00 H new ATOM 0 HZ PHE A 6 13.898 -5.758 -0.962 1.00 0.00 H new ATOM 97 N VAL A 7 7.598 -5.567 4.329 1.00 0.00 N ATOM 98 CA VAL A 7 7.531 -5.720 5.773 1.00 0.00 C ATOM 99 C VAL A 7 7.526 -7.210 6.123 1.00 0.00 C ATOM 100 O VAL A 7 7.871 -7.589 7.241 1.00 0.00 O ATOM 101 CB VAL A 7 6.315 -4.972 6.323 1.00 0.00 C ATOM 102 CG1 VAL A 7 6.183 -5.177 7.834 1.00 0.00 C ATOM 103 CG2 VAL A 7 6.383 -3.484 5.975 1.00 0.00 C ATOM 0 H VAL A 7 6.804 -5.078 3.915 1.00 0.00 H new ATOM 0 HA VAL A 7 8.408 -5.278 6.246 1.00 0.00 H new ATOM 0 HB VAL A 7 5.425 -5.386 5.850 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.311 -4.635 8.200 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.066 -6.239 8.048 1.00 0.00 H new ATOM 0 HG13 VAL A 7 7.078 -4.803 8.331 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.507 -2.976 6.378 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.285 -3.050 6.407 1.00 0.00 H new ATOM 0 HG23 VAL A 7 6.406 -3.364 4.892 1.00 0.00 H new ATOM 113 N GLY A 8 7.130 -8.013 5.147 1.00 0.00 N ATOM 114 CA GLY A 8 7.075 -9.452 5.338 1.00 0.00 C ATOM 115 C GLY A 8 8.452 -10.010 5.702 1.00 0.00 C ATOM 116 O GLY A 8 8.563 -11.140 6.177 1.00 0.00 O ATOM 0 H GLY A 8 6.844 -7.694 4.221 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.362 -9.691 6.127 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.714 -9.930 4.427 1.00 0.00 H new ATOM 120 N LEU A 9 9.468 -9.192 5.467 1.00 0.00 N ATOM 121 CA LEU A 9 10.833 -9.590 5.764 1.00 0.00 C ATOM 122 C LEU A 9 10.992 -9.760 7.276 1.00 0.00 C ATOM 123 O LEU A 9 11.933 -10.405 7.736 1.00 0.00 O ATOM 124 CB LEU A 9 11.825 -8.601 5.149 1.00 0.00 C ATOM 125 CG LEU A 9 13.305 -8.966 5.279 1.00 0.00 C ATOM 126 CD1 LEU A 9 14.162 -8.132 4.325 1.00 0.00 C ATOM 127 CD2 LEU A 9 13.775 -8.841 6.730 1.00 0.00 C ATOM 0 H LEU A 9 9.373 -8.255 5.074 1.00 0.00 H new ATOM 0 HA LEU A 9 11.056 -10.555 5.309 1.00 0.00 H new ATOM 0 HB2 LEU A 9 11.590 -8.492 4.090 1.00 0.00 H new ATOM 0 HB3 LEU A 9 11.670 -7.626 5.612 1.00 0.00 H new ATOM 0 HG LEU A 9 13.426 -10.010 4.990 1.00 0.00 H new ATOM 0 HD11 LEU A 9 15.209 -8.412 4.438 1.00 0.00 H new ATOM 0 HD12 LEU A 9 13.846 -8.315 3.298 1.00 0.00 H new ATOM 0 HD13 LEU A 9 14.042 -7.074 4.558 1.00 0.00 H new ATOM 0 HD21 LEU A 9 14.830 -9.106 6.795 1.00 0.00 H new ATOM 0 HD22 LEU A 9 13.637 -7.815 7.070 1.00 0.00 H new ATOM 0 HD23 LEU A 9 13.193 -9.513 7.360 1.00 0.00 H new ATOM 139 N MET A 10 10.058 -9.171 8.008 1.00 0.00 N ATOM 140 CA MET A 10 10.082 -9.250 9.458 1.00 0.00 C ATOM 141 C MET A 10 9.702 -10.652 9.938 1.00 0.00 C ATOM 142 O MET A 10 10.100 -11.069 11.024 1.00 0.00 O ATOM 143 CB MET A 10 9.105 -8.227 10.042 1.00 0.00 C ATOM 144 CG MET A 10 9.546 -7.781 11.437 1.00 0.00 C ATOM 145 SD MET A 10 8.120 -7.352 12.421 1.00 0.00 S ATOM 146 CE MET A 10 8.641 -7.974 14.011 1.00 0.00 C ATOM 0 H MET A 10 9.279 -8.637 7.623 1.00 0.00 H new ATOM 0 HA MET A 10 11.095 -9.033 9.798 1.00 0.00 H new ATOM 0 HB2 MET A 10 9.042 -7.361 9.383 1.00 0.00 H new ATOM 0 HB3 MET A 10 8.107 -8.661 10.094 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.106 -8.580 11.923 1.00 0.00 H new ATOM 0 HG3 MET A 10 10.215 -6.924 11.359 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.861 -7.787 14.748 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.824 -9.046 13.940 1.00 0.00 H new ATOM 0 HE3 MET A 10 9.558 -7.469 14.317 1.00 0.00 H new TER 156 MET A 10