USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=1 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+ -163:sc= -0.0209 (180deg=-0.348) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) 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 1.233 0.660 -2.340 1.00 0.00 C ATOM 4 O ASP A 1 1.766 1.366 -3.196 1.00 0.00 O ATOM 5 CB ASP A 1 2.397 -1.427 -1.694 1.00 0.00 C ATOM 6 CG ASP A 1 3.845 -1.864 -1.464 1.00 0.00 C ATOM 7 OD1 ASP A 1 4.453 -1.543 -0.432 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.357 -2.573 -2.412 1.00 0.00 O ATOM 0 H1 ASP A 1 1.973 -0.174 0.794 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.861 0.922 0.127 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.604 -0.749 -0.028 1.00 0.00 H new ATOM 0 HA ASP A 1 3.002 0.546 -1.079 1.00 0.00 H new ATOM 0 HB2 ASP A 1 1.737 -2.116 -1.167 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.170 -1.518 -2.756 1.00 0.00 H new ATOM 13 N MET A 2 -0.066 0.408 -2.278 1.00 0.00 N ATOM 14 CA MET A 2 -0.985 0.970 -3.253 1.00 0.00 C ATOM 15 C MET A 2 -0.912 2.498 -3.260 1.00 0.00 C ATOM 16 O MET A 2 -1.254 3.135 -4.255 1.00 0.00 O ATOM 17 CB MET A 2 -2.412 0.528 -2.923 1.00 0.00 C ATOM 18 CG MET A 2 -2.783 0.900 -1.486 1.00 0.00 C ATOM 19 SD MET A 2 -3.622 -0.466 -0.700 1.00 0.00 S ATOM 20 CE MET A 2 -5.305 -0.112 -1.177 1.00 0.00 C ATOM 0 H MET A 2 -0.504 -0.178 -1.567 1.00 0.00 H new ATOM 0 HA MET A 2 -0.702 0.608 -4.241 1.00 0.00 H new ATOM 0 HB2 MET A 2 -3.111 0.997 -3.616 1.00 0.00 H new ATOM 0 HB3 MET A 2 -2.503 -0.550 -3.059 1.00 0.00 H new ATOM 0 HG2 MET A 2 -1.885 1.158 -0.925 1.00 0.00 H new ATOM 0 HG3 MET A 2 -3.424 1.781 -1.484 1.00 0.00 H new ATOM 0 HE1 MET A 2 -5.967 -0.874 -0.766 1.00 0.00 H new ATOM 0 HE2 MET A 2 -5.594 0.866 -0.792 1.00 0.00 H new ATOM 0 HE3 MET A 2 -5.383 -0.111 -2.264 1.00 0.00 H new ATOM 30 N HIS A 3 -0.463 3.042 -2.138 1.00 0.00 N ATOM 31 CA HIS A 3 -0.341 4.483 -2.002 1.00 0.00 C ATOM 32 C HIS A 3 0.724 5.001 -2.971 1.00 0.00 C ATOM 33 O HIS A 3 0.846 6.208 -3.177 1.00 0.00 O ATOM 34 CB HIS A 3 -0.058 4.869 -0.548 1.00 0.00 C ATOM 35 CG HIS A 3 -0.989 5.925 -0.001 1.00 0.00 C ATOM 36 ND1 HIS A 3 -0.820 7.276 -0.250 1.00 0.00 N ATOM 37 CD2 HIS A 3 -2.100 5.814 0.783 1.00 0.00 C ATOM 38 CE1 HIS A 3 -1.790 7.939 0.362 1.00 0.00 C ATOM 39 NE2 HIS A 3 -2.582 7.031 1.002 1.00 0.00 N ATOM 0 H HIS A 3 -0.179 2.510 -1.315 1.00 0.00 H new ATOM 0 HA HIS A 3 -1.285 4.959 -2.266 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -0.131 3.977 0.075 1.00 0.00 H new ATOM 0 HB3 HIS A 3 0.968 5.229 -0.471 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -2.517 4.892 1.161 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -1.929 9.010 0.355 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -3.409 7.251 1.557 1.00 0.00 H new ATOM 47 N ASP A 4 1.467 4.064 -3.540 1.00 0.00 N ATOM 48 CA ASP A 4 2.517 4.410 -4.482 1.00 0.00 C ATOM 49 C ASP A 4 1.891 5.041 -5.727 1.00 0.00 C ATOM 50 O ASP A 4 2.561 5.760 -6.467 1.00 0.00 O ATOM 51 CB ASP A 4 3.295 3.168 -4.922 1.00 0.00 C ATOM 52 CG ASP A 4 4.341 2.673 -3.921 1.00 0.00 C ATOM 53 OD1 ASP A 4 4.146 2.754 -2.700 1.00 0.00 O ATOM 54 OD2 ASP A 4 5.410 2.181 -4.450 1.00 0.00 O ATOM 0 H ASP A 4 1.363 3.064 -3.367 1.00 0.00 H new ATOM 0 HA ASP A 4 3.197 5.105 -3.988 1.00 0.00 H new ATOM 0 HB2 ASP A 4 2.586 2.362 -5.113 1.00 0.00 H new ATOM 0 HB3 ASP A 4 3.792 3.385 -5.867 1.00 0.00 H new ATOM 60 N PHE A 5 0.613 4.750 -5.921 1.00 0.00 N ATOM 61 CA PHE A 5 -0.111 5.280 -7.063 1.00 0.00 C ATOM 62 C PHE A 5 -0.016 6.806 -7.114 1.00 0.00 C ATOM 63 O PHE A 5 -0.106 7.402 -8.186 1.00 0.00 O ATOM 64 CB PHE A 5 -1.577 4.878 -6.890 1.00 0.00 C ATOM 65 CG PHE A 5 -2.381 5.827 -5.998 1.00 0.00 C ATOM 66 CD1 PHE A 5 -2.087 5.929 -4.674 1.00 0.00 C ATOM 67 CD2 PHE A 5 -3.390 6.568 -6.530 1.00 0.00 C ATOM 68 CE1 PHE A 5 -2.833 6.809 -3.847 1.00 0.00 C ATOM 69 CE2 PHE A 5 -4.136 7.449 -5.703 1.00 0.00 C ATOM 70 CZ PHE A 5 -3.842 7.551 -4.379 1.00 0.00 C ATOM 0 H PHE A 5 0.060 4.153 -5.306 1.00 0.00 H new ATOM 0 HA PHE A 5 0.313 4.886 -7.986 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.049 4.831 -7.872 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.621 3.874 -6.467 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.286 5.340 -4.252 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.624 6.486 -7.581 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.600 6.890 -2.796 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.937 8.038 -6.125 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.409 8.221 -3.750 1.00 0.00 H new ATOM 80 N PHE A 6 0.166 7.394 -5.940 1.00 0.00 N ATOM 81 CA PHE A 6 0.275 8.840 -5.837 1.00 0.00 C ATOM 82 C PHE A 6 1.644 9.322 -6.320 1.00 0.00 C ATOM 83 O PHE A 6 1.754 10.391 -6.920 1.00 0.00 O ATOM 84 CB PHE A 6 0.115 9.196 -4.358 1.00 0.00 C ATOM 85 CG PHE A 6 -0.924 10.286 -4.089 1.00 0.00 C ATOM 86 CD1 PHE A 6 -0.767 11.523 -4.632 1.00 0.00 C ATOM 87 CD2 PHE A 6 -2.004 10.018 -3.307 1.00 0.00 C ATOM 88 CE1 PHE A 6 -1.732 12.535 -4.382 1.00 0.00 C ATOM 89 CE2 PHE A 6 -2.968 11.030 -3.058 1.00 0.00 C ATOM 90 CZ PHE A 6 -2.812 12.267 -3.601 1.00 0.00 C ATOM 0 H PHE A 6 0.241 6.896 -5.053 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.487 9.316 -6.455 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.165 8.298 -3.807 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.079 9.523 -3.967 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.091 11.736 -5.253 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.128 9.036 -2.876 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.608 13.518 -4.813 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.826 10.817 -2.437 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.546 13.036 -3.412 1.00 0.00 H new ATOM 100 N VAL A 7 2.654 8.511 -6.041 1.00 0.00 N ATOM 101 CA VAL A 7 4.012 8.842 -6.440 1.00 0.00 C ATOM 102 C VAL A 7 4.061 9.032 -7.957 1.00 0.00 C ATOM 103 O VAL A 7 4.850 9.830 -8.461 1.00 0.00 O ATOM 104 CB VAL A 7 4.980 7.768 -5.941 1.00 0.00 C ATOM 105 CG1 VAL A 7 6.417 8.090 -6.356 1.00 0.00 C ATOM 106 CG2 VAL A 7 4.873 7.596 -4.424 1.00 0.00 C ATOM 0 H VAL A 7 2.559 7.626 -5.544 1.00 0.00 H new ATOM 0 HA VAL A 7 4.326 9.781 -5.984 1.00 0.00 H new ATOM 0 HB VAL A 7 4.701 6.823 -6.406 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.085 7.311 -5.989 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.479 8.139 -7.443 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.712 9.050 -5.932 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.572 6.827 -4.095 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.114 8.539 -3.933 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.857 7.300 -4.162 1.00 0.00 H new ATOM 116 N GLY A 8 3.208 8.286 -8.643 1.00 0.00 N ATOM 117 CA GLY A 8 3.144 8.363 -10.093 1.00 0.00 C ATOM 118 C GLY A 8 2.436 9.642 -10.544 1.00 0.00 C ATOM 119 O GLY A 8 2.567 10.055 -11.695 1.00 0.00 O ATOM 0 H GLY A 8 2.555 7.625 -8.222 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.152 8.336 -10.507 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.615 7.494 -10.484 1.00 0.00 H new ATOM 123 N LEU A 9 1.701 10.232 -9.613 1.00 0.00 N ATOM 124 CA LEU A 9 0.971 11.456 -9.901 1.00 0.00 C ATOM 125 C LEU A 9 1.913 12.652 -9.753 1.00 0.00 C ATOM 126 O LEU A 9 1.619 13.743 -10.241 1.00 0.00 O ATOM 127 CB LEU A 9 -0.283 11.549 -9.029 1.00 0.00 C ATOM 128 CG LEU A 9 -0.912 12.939 -8.906 1.00 0.00 C ATOM 129 CD1 LEU A 9 -2.396 12.838 -8.550 1.00 0.00 C ATOM 130 CD2 LEU A 9 -0.140 13.803 -7.907 1.00 0.00 C ATOM 0 H LEU A 9 1.595 9.886 -8.659 1.00 0.00 H new ATOM 0 HA LEU A 9 0.615 11.455 -10.931 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.032 10.867 -9.431 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.033 11.195 -8.029 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.846 13.432 -9.876 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.820 13.839 -8.468 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.920 12.285 -9.329 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.507 12.318 -7.598 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.607 14.785 -7.838 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.153 13.326 -6.927 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.891 13.914 -8.243 1.00 0.00 H new ATOM 142 N MET A 10 3.027 12.409 -9.078 1.00 0.00 N ATOM 143 CA MET A 10 4.014 13.453 -8.861 1.00 0.00 C ATOM 144 C MET A 10 4.979 13.550 -10.044 1.00 0.00 C ATOM 145 O MET A 10 4.619 14.060 -11.103 1.00 0.00 O ATOM 146 CB MET A 10 4.800 13.154 -7.583 1.00 0.00 C ATOM 147 CG MET A 10 4.138 13.804 -6.367 1.00 0.00 C ATOM 148 SD MET A 10 4.642 12.964 -4.875 1.00 0.00 S ATOM 149 CE MET A 10 6.155 13.843 -4.520 1.00 0.00 C ATOM 0 H MET A 10 3.268 11.504 -8.674 1.00 0.00 H new ATOM 0 HA MET A 10 3.493 14.405 -8.763 1.00 0.00 H new ATOM 0 HB2 MET A 10 4.863 12.076 -7.434 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.821 13.522 -7.685 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.414 14.857 -6.312 1.00 0.00 H new ATOM 0 HG3 MET A 10 3.053 13.764 -6.468 1.00 0.00 H new ATOM 0 HE1 MET A 10 6.604 13.442 -3.612 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.849 13.723 -5.352 1.00 0.00 H new ATOM 0 HE3 MET A 10 5.936 14.902 -4.380 1.00 0.00 H new TER 159 MET A 10