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 Set 1.1: A 1 ASP N :NH3+ -136:sc= -0.452 (180deg=-0.416) USER MOD Set 1.2: A 3 HIS : no HD1:sc= -2.28 K(o=-2.7,f=-0.1) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -147:sc= -0.164 (180deg=-0.908) 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 2.457 1.437 -1.605 1.00 0.00 C ATOM 4 O ASP A 1 3.538 1.679 -2.141 1.00 0.00 O ATOM 5 CB ASP A 1 1.234 -0.566 -2.393 1.00 0.00 C ATOM 6 CG ASP A 1 1.610 -1.982 -2.832 1.00 0.00 C ATOM 7 OD1 ASP A 1 2.036 -2.204 -3.976 1.00 0.00 O ATOM 8 OD2 ASP A 1 1.449 -2.893 -1.933 1.00 0.00 O ATOM 0 H1 ASP A 1 1.667 -0.769 0.610 1.00 0.00 H new ATOM 0 H2 ASP A 1 1.457 0.911 0.484 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.315 -0.141 -0.202 1.00 0.00 H new ATOM 0 HA ASP A 1 2.958 -0.620 -1.105 1.00 0.00 H new ATOM 0 HB2 ASP A 1 0.186 -0.561 -2.094 1.00 0.00 H new ATOM 0 HB3 ASP A 1 1.324 0.100 -3.251 1.00 0.00 H new ATOM 13 N MET A 2 1.552 2.353 -1.294 1.00 0.00 N ATOM 14 CA MET A 2 1.782 3.759 -1.577 1.00 0.00 C ATOM 15 C MET A 2 2.779 4.362 -0.585 1.00 0.00 C ATOM 16 O MET A 2 3.416 5.373 -0.877 1.00 0.00 O ATOM 17 CB MET A 2 0.458 4.520 -1.497 1.00 0.00 C ATOM 18 CG MET A 2 -0.229 4.285 -0.150 1.00 0.00 C ATOM 19 SD MET A 2 -1.888 3.680 -0.408 1.00 0.00 S ATOM 20 CE MET A 2 -2.473 3.652 1.278 1.00 0.00 C ATOM 0 H MET A 2 0.658 2.149 -0.848 1.00 0.00 H new ATOM 0 HA MET A 2 2.199 3.844 -2.580 1.00 0.00 H new ATOM 0 HB2 MET A 2 0.638 5.586 -1.636 1.00 0.00 H new ATOM 0 HB3 MET A 2 -0.199 4.199 -2.305 1.00 0.00 H new ATOM 0 HG2 MET A 2 0.342 3.566 0.438 1.00 0.00 H new ATOM 0 HG3 MET A 2 -0.256 5.213 0.420 1.00 0.00 H new ATOM 0 HE1 MET A 2 -3.503 3.295 1.300 1.00 0.00 H new ATOM 0 HE2 MET A 2 -1.846 2.986 1.870 1.00 0.00 H new ATOM 0 HE3 MET A 2 -2.428 4.658 1.695 1.00 0.00 H new ATOM 30 N HIS A 3 2.882 3.716 0.567 1.00 0.00 N ATOM 31 CA HIS A 3 3.790 4.176 1.604 1.00 0.00 C ATOM 32 C HIS A 3 5.212 4.253 1.045 1.00 0.00 C ATOM 33 O HIS A 3 6.040 5.011 1.546 1.00 0.00 O ATOM 34 CB HIS A 3 3.688 3.290 2.847 1.00 0.00 C ATOM 35 CG HIS A 3 3.982 1.832 2.587 1.00 0.00 C ATOM 36 ND1 HIS A 3 4.373 0.956 3.585 1.00 0.00 N ATOM 37 CD2 HIS A 3 3.936 1.105 1.434 1.00 0.00 C ATOM 38 CE1 HIS A 3 4.552 -0.240 3.045 1.00 0.00 C ATOM 39 NE2 HIS A 3 4.282 -0.146 1.711 1.00 0.00 N ATOM 0 H HIS A 3 2.352 2.878 0.805 1.00 0.00 H new ATOM 0 HA HIS A 3 3.507 5.180 1.921 1.00 0.00 H new ATOM 0 HB2 HIS A 3 4.381 3.661 3.603 1.00 0.00 H new ATOM 0 HB3 HIS A 3 2.684 3.379 3.263 1.00 0.00 H new ATOM 0 HD2 HIS A 3 3.664 1.483 0.460 1.00 0.00 H new ATOM 0 HE1 HIS A 3 4.858 -1.133 3.569 1.00 0.00 H new ATOM 0 HE2 HIS A 3 4.337 -0.911 1.038 1.00 0.00 H new ATOM 47 N ASP A 4 5.451 3.456 0.013 1.00 0.00 N ATOM 48 CA ASP A 4 6.758 3.424 -0.620 1.00 0.00 C ATOM 49 C ASP A 4 7.153 4.842 -1.037 1.00 0.00 C ATOM 50 O ASP A 4 8.325 5.210 -0.968 1.00 0.00 O ATOM 51 CB ASP A 4 6.741 2.549 -1.875 1.00 0.00 C ATOM 52 CG ASP A 4 6.831 1.044 -1.616 1.00 0.00 C ATOM 53 OD1 ASP A 4 6.474 0.561 -0.531 1.00 0.00 O ATOM 54 OD2 ASP A 4 7.297 0.349 -2.597 1.00 0.00 O ATOM 0 H ASP A 4 4.761 2.828 -0.400 1.00 0.00 H new ATOM 0 HA ASP A 4 7.470 3.013 0.096 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.825 2.753 -2.429 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.573 2.842 -2.515 1.00 0.00 H new ATOM 60 N PHE A 5 6.153 5.600 -1.462 1.00 0.00 N ATOM 61 CA PHE A 5 6.381 6.969 -1.890 1.00 0.00 C ATOM 62 C PHE A 5 6.599 7.891 -0.688 1.00 0.00 C ATOM 63 O PHE A 5 7.242 8.933 -0.809 1.00 0.00 O ATOM 64 CB PHE A 5 5.125 7.419 -2.640 1.00 0.00 C ATOM 65 CG PHE A 5 4.427 6.297 -3.413 1.00 0.00 C ATOM 66 CD1 PHE A 5 5.149 5.247 -3.887 1.00 0.00 C ATOM 67 CD2 PHE A 5 3.085 6.351 -3.625 1.00 0.00 C ATOM 68 CE1 PHE A 5 4.501 4.206 -4.604 1.00 0.00 C ATOM 69 CE2 PHE A 5 2.437 5.311 -4.342 1.00 0.00 C ATOM 70 CZ PHE A 5 3.159 4.260 -4.816 1.00 0.00 C ATOM 0 H PHE A 5 5.182 5.292 -1.519 1.00 0.00 H new ATOM 0 HA PHE A 5 7.270 7.018 -2.518 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.421 7.847 -1.926 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.395 8.213 -3.336 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.215 5.204 -3.718 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.512 7.185 -3.248 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.074 3.372 -4.981 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.371 5.354 -4.511 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.666 3.468 -5.361 1.00 0.00 H new ATOM 80 N PHE A 6 6.053 7.473 0.444 1.00 0.00 N ATOM 81 CA PHE A 6 6.180 8.248 1.667 1.00 0.00 C ATOM 82 C PHE A 6 7.580 8.101 2.266 1.00 0.00 C ATOM 83 O PHE A 6 8.099 9.034 2.877 1.00 0.00 O ATOM 84 CB PHE A 6 5.154 7.693 2.657 1.00 0.00 C ATOM 85 CG PHE A 6 3.882 8.536 2.772 1.00 0.00 C ATOM 86 CD1 PHE A 6 3.072 8.697 1.692 1.00 0.00 C ATOM 87 CD2 PHE A 6 3.562 9.124 3.956 1.00 0.00 C ATOM 88 CE1 PHE A 6 1.892 9.479 1.799 1.00 0.00 C ATOM 89 CE2 PHE A 6 2.381 9.906 4.063 1.00 0.00 C ATOM 90 CZ PHE A 6 1.571 10.067 2.983 1.00 0.00 C ATOM 0 H PHE A 6 5.522 6.608 0.541 1.00 0.00 H new ATOM 0 HA PHE A 6 6.013 9.304 1.457 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.882 6.682 2.354 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.617 7.617 3.641 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.326 8.230 0.752 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.205 8.996 4.814 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.249 9.607 0.941 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.126 10.373 5.003 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.673 10.661 3.065 1.00 0.00 H new ATOM 100 N VAL A 7 8.152 6.922 2.069 1.00 0.00 N ATOM 101 CA VAL A 7 9.482 6.641 2.582 1.00 0.00 C ATOM 102 C VAL A 7 10.492 7.572 1.907 1.00 0.00 C ATOM 103 O VAL A 7 11.503 7.935 2.506 1.00 0.00 O ATOM 104 CB VAL A 7 9.814 5.160 2.391 1.00 0.00 C ATOM 105 CG1 VAL A 7 11.286 4.883 2.704 1.00 0.00 C ATOM 106 CG2 VAL A 7 8.898 4.278 3.242 1.00 0.00 C ATOM 0 H VAL A 7 7.719 6.151 1.561 1.00 0.00 H new ATOM 0 HA VAL A 7 9.527 6.835 3.654 1.00 0.00 H new ATOM 0 HB VAL A 7 9.641 4.911 1.344 1.00 0.00 H new ATOM 0 HG11 VAL A 7 11.495 3.823 2.560 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.917 5.471 2.037 1.00 0.00 H new ATOM 0 HG13 VAL A 7 11.496 5.157 3.738 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.155 3.230 3.087 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.024 4.531 4.295 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.861 4.443 2.951 1.00 0.00 H new ATOM 116 N GLY A 8 10.183 7.931 0.670 1.00 0.00 N ATOM 117 CA GLY A 8 11.051 8.812 -0.093 1.00 0.00 C ATOM 118 C GLY A 8 10.926 10.258 0.392 1.00 0.00 C ATOM 119 O GLY A 8 11.781 11.091 0.096 1.00 0.00 O ATOM 0 H GLY A 8 9.343 7.628 0.177 1.00 0.00 H new ATOM 0 HA2 GLY A 8 12.085 8.481 0.001 1.00 0.00 H new ATOM 0 HA3 GLY A 8 10.794 8.756 -1.151 1.00 0.00 H new ATOM 123 N LEU A 9 9.854 10.511 1.128 1.00 0.00 N ATOM 124 CA LEU A 9 9.606 11.842 1.657 1.00 0.00 C ATOM 125 C LEU A 9 10.432 12.042 2.929 1.00 0.00 C ATOM 126 O LEU A 9 10.682 13.175 3.339 1.00 0.00 O ATOM 127 CB LEU A 9 8.106 12.069 1.855 1.00 0.00 C ATOM 128 CG LEU A 9 7.712 13.373 2.552 1.00 0.00 C ATOM 129 CD1 LEU A 9 6.689 14.151 1.721 1.00 0.00 C ATOM 130 CD2 LEU A 9 7.211 13.105 3.972 1.00 0.00 C ATOM 0 H LEU A 9 9.147 9.817 1.371 1.00 0.00 H new ATOM 0 HA LEU A 9 9.928 12.602 0.945 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.622 12.041 0.879 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.706 11.236 2.433 1.00 0.00 H new ATOM 0 HG LEU A 9 8.601 13.998 2.636 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.426 15.073 2.239 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.117 14.391 0.748 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.794 13.544 1.584 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.938 14.048 4.445 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.339 12.452 3.933 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.999 12.624 4.551 1.00 0.00 H new ATOM 142 N MET A 10 10.832 10.925 3.519 1.00 0.00 N ATOM 143 CA MET A 10 11.624 10.964 4.736 1.00 0.00 C ATOM 144 C MET A 10 13.070 11.364 4.437 1.00 0.00 C ATOM 145 O MET A 10 13.498 12.465 4.783 1.00 0.00 O ATOM 146 CB MET A 10 11.603 9.588 5.404 1.00 0.00 C ATOM 147 CG MET A 10 10.376 9.434 6.305 1.00 0.00 C ATOM 148 SD MET A 10 10.873 9.447 8.020 1.00 0.00 S ATOM 149 CE MET A 10 11.825 7.939 8.078 1.00 0.00 C ATOM 0 H MET A 10 10.622 9.987 3.177 1.00 0.00 H new ATOM 0 HA MET A 10 11.191 11.709 5.404 1.00 0.00 H new ATOM 0 HB2 MET A 10 11.598 8.810 4.641 1.00 0.00 H new ATOM 0 HB3 MET A 10 12.510 9.452 5.993 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.672 10.244 6.116 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.860 8.502 6.074 1.00 0.00 H new ATOM 0 HE1 MET A 10 11.720 7.480 9.061 1.00 0.00 H new ATOM 0 HE2 MET A 10 11.462 7.250 7.315 1.00 0.00 H new ATOM 0 HE3 MET A 10 12.875 8.164 7.893 1.00 0.00 H new