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= -0.0707 (180deg=-0.395) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.376 K(o=-0.38,f=-1.5) 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 3.559 0.208 -0.943 1.00 0.00 C ATOM 4 O ASP A 1 4.418 -0.367 -1.610 1.00 0.00 O ATOM 5 CB ASP A 1 1.615 1.135 -2.164 1.00 0.00 C ATOM 6 CG ASP A 1 0.751 0.698 -3.349 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.263 0.211 -4.367 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.517 0.879 -3.195 1.00 0.00 O ATOM 0 H1 ASP A 1 0.386 -0.419 -0.159 1.00 0.00 H new ATOM 0 H2 ASP A 1 1.837 -0.558 0.713 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.215 0.977 0.339 1.00 0.00 H new ATOM 0 HA ASP A 1 1.902 -0.956 -1.740 1.00 0.00 H new ATOM 0 HB2 ASP A 1 1.054 1.858 -1.572 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.496 1.651 -2.546 1.00 0.00 H new ATOM 13 N MET A 2 3.815 1.031 0.063 1.00 0.00 N ATOM 14 CA MET A 2 5.182 1.322 0.462 1.00 0.00 C ATOM 15 C MET A 2 5.950 0.034 0.767 1.00 0.00 C ATOM 16 O MET A 2 7.180 0.026 0.771 1.00 0.00 O ATOM 17 CB MET A 2 5.172 2.217 1.702 1.00 0.00 C ATOM 18 CG MET A 2 6.501 2.961 1.852 1.00 0.00 C ATOM 19 SD MET A 2 6.765 3.402 3.561 1.00 0.00 S ATOM 20 CE MET A 2 7.258 5.106 3.370 1.00 0.00 C ATOM 0 H MET A 2 3.100 1.506 0.614 1.00 0.00 H new ATOM 0 HA MET A 2 5.680 1.833 -0.362 1.00 0.00 H new ATOM 0 HB2 MET A 2 4.355 2.935 1.630 1.00 0.00 H new ATOM 0 HB3 MET A 2 4.987 1.612 2.590 1.00 0.00 H new ATOM 0 HG2 MET A 2 7.320 2.334 1.499 1.00 0.00 H new ATOM 0 HG3 MET A 2 6.497 3.858 1.233 1.00 0.00 H new ATOM 0 HE1 MET A 2 7.463 5.538 4.350 1.00 0.00 H new ATOM 0 HE2 MET A 2 8.157 5.158 2.756 1.00 0.00 H new ATOM 0 HE3 MET A 2 6.456 5.665 2.888 1.00 0.00 H new ATOM 30 N HIS A 3 5.192 -1.024 1.017 1.00 0.00 N ATOM 31 CA HIS A 3 5.786 -2.314 1.322 1.00 0.00 C ATOM 32 C HIS A 3 6.335 -2.943 0.041 1.00 0.00 C ATOM 33 O HIS A 3 6.935 -4.017 0.079 1.00 0.00 O ATOM 34 CB HIS A 3 4.782 -3.217 2.043 1.00 0.00 C ATOM 35 CG HIS A 3 5.318 -3.846 3.306 1.00 0.00 C ATOM 36 ND1 HIS A 3 6.202 -4.911 3.296 1.00 0.00 N ATOM 37 CD2 HIS A 3 5.088 -3.549 4.617 1.00 0.00 C ATOM 38 CE1 HIS A 3 6.483 -5.233 4.551 1.00 0.00 C ATOM 39 NE2 HIS A 3 5.791 -4.388 5.368 1.00 0.00 N ATOM 0 H HIS A 3 4.172 -1.014 1.014 1.00 0.00 H new ATOM 0 HA HIS A 3 6.624 -2.180 2.006 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.895 -2.633 2.288 1.00 0.00 H new ATOM 0 HB3 HIS A 3 4.465 -4.007 1.362 1.00 0.00 H new ATOM 0 HD2 HIS A 3 4.443 -2.764 4.983 1.00 0.00 H new ATOM 0 HE1 HIS A 3 7.144 -6.025 4.870 1.00 0.00 H new ATOM 0 HE2 HIS A 3 5.810 -4.399 6.388 1.00 0.00 H new ATOM 47 N ASP A 4 6.111 -2.248 -1.065 1.00 0.00 N ATOM 48 CA ASP A 4 6.576 -2.725 -2.356 1.00 0.00 C ATOM 49 C ASP A 4 8.106 -2.757 -2.362 1.00 0.00 C ATOM 50 O ASP A 4 8.710 -3.590 -3.037 1.00 0.00 O ATOM 51 CB ASP A 4 6.118 -1.797 -3.483 1.00 0.00 C ATOM 52 CG ASP A 4 4.815 -2.209 -4.171 1.00 0.00 C ATOM 53 OD1 ASP A 4 3.744 -1.647 -3.898 1.00 0.00 O ATOM 54 OD2 ASP A 4 4.930 -3.163 -5.031 1.00 0.00 O ATOM 0 H ASP A 4 5.613 -1.358 -1.093 1.00 0.00 H new ATOM 0 HA ASP A 4 6.162 -3.720 -2.517 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.996 -0.792 -3.079 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.907 -1.745 -4.233 1.00 0.00 H new ATOM 60 N PHE A 5 8.688 -1.841 -1.603 1.00 0.00 N ATOM 61 CA PHE A 5 10.136 -1.754 -1.512 1.00 0.00 C ATOM 62 C PHE A 5 10.698 -2.872 -0.632 1.00 0.00 C ATOM 63 O PHE A 5 11.856 -3.261 -0.780 1.00 0.00 O ATOM 64 CB PHE A 5 10.464 -0.404 -0.872 1.00 0.00 C ATOM 65 CG PHE A 5 9.458 0.701 -1.201 1.00 0.00 C ATOM 66 CD1 PHE A 5 8.792 0.684 -2.387 1.00 0.00 C ATOM 67 CD2 PHE A 5 9.229 1.701 -0.308 1.00 0.00 C ATOM 68 CE1 PHE A 5 7.858 1.710 -2.692 1.00 0.00 C ATOM 69 CE2 PHE A 5 8.295 2.726 -0.613 1.00 0.00 C ATOM 70 CZ PHE A 5 7.630 2.709 -1.799 1.00 0.00 C ATOM 0 H PHE A 5 8.183 -1.152 -1.045 1.00 0.00 H new ATOM 0 HA PHE A 5 10.577 -1.852 -2.504 1.00 0.00 H new ATOM 0 HB2 PHE A 5 10.511 -0.528 0.210 1.00 0.00 H new ATOM 0 HB3 PHE A 5 11.455 -0.089 -1.200 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.973 -0.110 -3.097 1.00 0.00 H new ATOM 0 HD2 PHE A 5 9.758 1.715 0.634 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.329 1.696 -3.634 1.00 0.00 H new ATOM 0 HE2 PHE A 5 8.113 3.519 0.097 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.921 3.489 -2.031 1.00 0.00 H new ATOM 80 N PHE A 6 9.852 -3.358 0.265 1.00 0.00 N ATOM 81 CA PHE A 6 10.250 -4.423 1.169 1.00 0.00 C ATOM 82 C PHE A 6 10.297 -5.769 0.444 1.00 0.00 C ATOM 83 O PHE A 6 11.125 -6.621 0.761 1.00 0.00 O ATOM 84 CB PHE A 6 9.194 -4.489 2.275 1.00 0.00 C ATOM 85 CG PHE A 6 9.287 -3.351 3.293 1.00 0.00 C ATOM 86 CD1 PHE A 6 8.940 -2.087 2.933 1.00 0.00 C ATOM 87 CD2 PHE A 6 9.717 -3.605 4.558 1.00 0.00 C ATOM 88 CE1 PHE A 6 9.027 -1.030 3.879 1.00 0.00 C ATOM 89 CE2 PHE A 6 9.804 -2.549 5.504 1.00 0.00 C ATOM 90 CZ PHE A 6 9.457 -1.284 5.144 1.00 0.00 C ATOM 0 H PHE A 6 8.892 -3.033 0.385 1.00 0.00 H new ATOM 0 HA PHE A 6 11.244 -4.221 1.567 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.204 -4.475 1.819 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.290 -5.440 2.799 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.598 -1.886 1.928 1.00 0.00 H new ATOM 0 HD2 PHE A 6 9.992 -4.610 4.843 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.752 -0.025 3.593 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.145 -2.750 6.509 1.00 0.00 H new ATOM 0 HZ PHE A 6 9.523 -0.481 5.863 1.00 0.00 H new ATOM 100 N VAL A 7 9.397 -5.919 -0.517 1.00 0.00 N ATOM 101 CA VAL A 7 9.325 -7.147 -1.291 1.00 0.00 C ATOM 102 C VAL A 7 10.599 -7.293 -2.126 1.00 0.00 C ATOM 103 O VAL A 7 10.985 -8.404 -2.485 1.00 0.00 O ATOM 104 CB VAL A 7 8.050 -7.159 -2.137 1.00 0.00 C ATOM 105 CG1 VAL A 7 8.148 -6.157 -3.289 1.00 0.00 C ATOM 106 CG2 VAL A 7 7.751 -8.566 -2.657 1.00 0.00 C ATOM 0 H VAL A 7 8.711 -5.210 -0.777 1.00 0.00 H new ATOM 0 HA VAL A 7 9.268 -8.012 -0.631 1.00 0.00 H new ATOM 0 HB VAL A 7 7.220 -6.855 -1.499 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.229 -6.185 -3.875 1.00 0.00 H new ATOM 0 HG12 VAL A 7 8.292 -5.154 -2.887 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.993 -6.417 -3.927 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.840 -8.547 -3.255 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.582 -8.911 -3.272 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.618 -9.245 -1.814 1.00 0.00 H new ATOM 116 N GLY A 8 11.215 -6.156 -2.412 1.00 0.00 N ATOM 117 CA GLY A 8 12.436 -6.143 -3.199 1.00 0.00 C ATOM 118 C GLY A 8 13.629 -6.618 -2.367 1.00 0.00 C ATOM 119 O GLY A 8 14.666 -6.987 -2.916 1.00 0.00 O ATOM 0 H GLY A 8 10.891 -5.236 -2.113 1.00 0.00 H new ATOM 0 HA2 GLY A 8 12.318 -6.786 -4.071 1.00 0.00 H new ATOM 0 HA3 GLY A 8 12.624 -5.135 -3.569 1.00 0.00 H new ATOM 123 N LEU A 9 13.443 -6.592 -1.055 1.00 0.00 N ATOM 124 CA LEU A 9 14.490 -7.015 -0.142 1.00 0.00 C ATOM 125 C LEU A 9 14.428 -8.534 0.032 1.00 0.00 C ATOM 126 O LEU A 9 15.420 -9.162 0.397 1.00 0.00 O ATOM 127 CB LEU A 9 14.398 -6.241 1.175 1.00 0.00 C ATOM 128 CG LEU A 9 15.674 -5.525 1.623 1.00 0.00 C ATOM 129 CD1 LEU A 9 16.796 -6.526 1.901 1.00 0.00 C ATOM 130 CD2 LEU A 9 16.092 -4.462 0.605 1.00 0.00 C ATOM 0 H LEU A 9 12.582 -6.284 -0.603 1.00 0.00 H new ATOM 0 HA LEU A 9 15.471 -6.781 -0.555 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.603 -5.501 1.084 1.00 0.00 H new ATOM 0 HB3 LEU A 9 14.099 -6.935 1.961 1.00 0.00 H new ATOM 0 HG LEU A 9 15.465 -5.009 2.560 1.00 0.00 H new ATOM 0 HD11 LEU A 9 17.691 -5.991 2.218 1.00 0.00 H new ATOM 0 HD12 LEU A 9 16.485 -7.211 2.690 1.00 0.00 H new ATOM 0 HD13 LEU A 9 17.013 -7.091 0.994 1.00 0.00 H new ATOM 0 HD21 LEU A 9 17.001 -3.968 0.947 1.00 0.00 H new ATOM 0 HD22 LEU A 9 16.277 -4.935 -0.360 1.00 0.00 H new ATOM 0 HD23 LEU A 9 15.296 -3.725 0.501 1.00 0.00 H new ATOM 142 N MET A 10 13.251 -9.080 -0.237 1.00 0.00 N ATOM 143 CA MET A 10 13.045 -10.513 -0.115 1.00 0.00 C ATOM 144 C MET A 10 13.527 -11.245 -1.369 1.00 0.00 C ATOM 145 O MET A 10 13.501 -12.473 -1.424 1.00 0.00 O ATOM 146 CB MET A 10 11.558 -10.799 0.104 1.00 0.00 C ATOM 147 CG MET A 10 11.361 -12.074 0.926 1.00 0.00 C ATOM 148 SD MET A 10 9.619 -12.391 1.152 1.00 0.00 S ATOM 149 CE MET A 10 9.699 -13.856 2.169 1.00 0.00 C ATOM 0 H MET A 10 12.430 -8.555 -0.539 1.00 0.00 H new ATOM 0 HA MET A 10 13.622 -10.873 0.737 1.00 0.00 H new ATOM 0 HB2 MET A 10 11.093 -9.956 0.616 1.00 0.00 H new ATOM 0 HB3 MET A 10 11.058 -10.902 -0.859 1.00 0.00 H new ATOM 0 HG2 MET A 10 11.830 -12.918 0.421 1.00 0.00 H new ATOM 0 HG3 MET A 10 11.849 -11.971 1.895 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.689 -14.191 2.405 1.00 0.00 H new ATOM 0 HE2 MET A 10 10.226 -14.644 1.631 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.231 -13.629 3.093 1.00 0.00 H new