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+ -167:sc= -0.0635 (180deg=-0.419) 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 3.566 0.137 -0.939 1.00 0.00 C ATOM 4 O ASP A 1 4.400 -0.457 -1.619 1.00 0.00 O ATOM 5 CB ASP A 1 1.663 1.176 -2.134 1.00 0.00 C ATOM 6 CG ASP A 1 0.781 0.807 -3.328 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.152 -0.033 -4.162 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.348 1.429 -3.385 1.00 0.00 O ATOM 0 H1 ASP A 1 0.349 -0.310 -0.181 1.00 0.00 H new ATOM 0 H2 ASP A 1 1.775 -0.650 0.675 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.314 0.961 0.399 1.00 0.00 H new ATOM 0 HA ASP A 1 1.863 -0.935 -1.764 1.00 0.00 H new ATOM 0 HB2 ASP A 1 1.134 1.907 -1.523 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.565 1.664 -2.505 1.00 0.00 H new ATOM 13 N MET A 2 3.857 0.924 0.087 1.00 0.00 N ATOM 14 CA MET A 2 5.234 1.147 0.492 1.00 0.00 C ATOM 15 C MET A 2 5.803 -0.084 1.201 1.00 0.00 C ATOM 16 O MET A 2 7.014 -0.191 1.391 1.00 0.00 O ATOM 17 CB MET A 2 5.301 2.353 1.431 1.00 0.00 C ATOM 18 CG MET A 2 6.661 3.048 1.334 1.00 0.00 C ATOM 19 SD MET A 2 6.435 4.812 1.181 1.00 0.00 S ATOM 20 CE MET A 2 6.857 5.031 -0.539 1.00 0.00 C ATOM 0 H MET A 2 3.162 1.415 0.650 1.00 0.00 H new ATOM 0 HA MET A 2 5.830 1.337 -0.401 1.00 0.00 H new ATOM 0 HB2 MET A 2 4.509 3.059 1.180 1.00 0.00 H new ATOM 0 HB3 MET A 2 5.126 2.030 2.457 1.00 0.00 H new ATOM 0 HG2 MET A 2 7.257 2.825 2.219 1.00 0.00 H new ATOM 0 HG3 MET A 2 7.213 2.668 0.474 1.00 0.00 H new ATOM 0 HE1 MET A 2 6.768 6.084 -0.804 1.00 0.00 H new ATOM 0 HE2 MET A 2 7.882 4.700 -0.707 1.00 0.00 H new ATOM 0 HE3 MET A 2 6.179 4.443 -1.158 1.00 0.00 H new ATOM 30 N HIS A 3 4.903 -0.982 1.572 1.00 0.00 N ATOM 31 CA HIS A 3 5.300 -2.202 2.255 1.00 0.00 C ATOM 32 C HIS A 3 5.988 -3.144 1.265 1.00 0.00 C ATOM 33 O HIS A 3 6.631 -4.112 1.668 1.00 0.00 O ATOM 34 CB HIS A 3 4.102 -2.848 2.954 1.00 0.00 C ATOM 35 CG HIS A 3 4.403 -3.357 4.343 1.00 0.00 C ATOM 36 ND1 HIS A 3 4.270 -2.572 5.475 1.00 0.00 N ATOM 37 CD2 HIS A 3 4.831 -4.580 4.771 1.00 0.00 C ATOM 38 CE1 HIS A 3 4.606 -3.299 6.530 1.00 0.00 C ATOM 39 NE2 HIS A 3 4.954 -4.543 6.092 1.00 0.00 N ATOM 0 H HIS A 3 3.900 -0.890 1.413 1.00 0.00 H new ATOM 0 HA HIS A 3 6.020 -1.966 3.039 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.293 -2.120 3.012 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.742 -3.677 2.344 1.00 0.00 H new ATOM 0 HD2 HIS A 3 5.035 -5.433 4.141 1.00 0.00 H new ATOM 0 HE1 HIS A 3 4.605 -2.965 7.557 1.00 0.00 H new ATOM 0 HE2 HIS A 3 5.259 -5.317 6.682 1.00 0.00 H new ATOM 47 N ASP A 4 5.829 -2.828 -0.012 1.00 0.00 N ATOM 48 CA ASP A 4 6.427 -3.634 -1.062 1.00 0.00 C ATOM 49 C ASP A 4 7.951 -3.545 -0.963 1.00 0.00 C ATOM 50 O ASP A 4 8.655 -4.494 -1.304 1.00 0.00 O ATOM 51 CB ASP A 4 6.014 -3.129 -2.446 1.00 0.00 C ATOM 52 CG ASP A 4 4.914 -3.944 -3.130 1.00 0.00 C ATOM 53 OD1 ASP A 4 4.080 -4.576 -2.464 1.00 0.00 O ATOM 54 OD2 ASP A 4 4.934 -3.913 -4.419 1.00 0.00 O ATOM 0 H ASP A 4 5.295 -2.025 -0.343 1.00 0.00 H new ATOM 0 HA ASP A 4 6.084 -4.661 -0.935 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.676 -2.097 -2.354 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.893 -3.121 -3.090 1.00 0.00 H new ATOM 60 N PHE A 5 8.416 -2.397 -0.492 1.00 0.00 N ATOM 61 CA PHE A 5 9.843 -2.173 -0.343 1.00 0.00 C ATOM 62 C PHE A 5 10.394 -2.928 0.868 1.00 0.00 C ATOM 63 O PHE A 5 11.582 -3.242 0.921 1.00 0.00 O ATOM 64 CB PHE A 5 10.040 -0.671 -0.125 1.00 0.00 C ATOM 65 CG PHE A 5 11.199 -0.324 0.811 1.00 0.00 C ATOM 66 CD1 PHE A 5 12.452 -0.774 0.537 1.00 0.00 C ATOM 67 CD2 PHE A 5 10.975 0.434 1.918 1.00 0.00 C ATOM 68 CE1 PHE A 5 13.528 -0.453 1.407 1.00 0.00 C ATOM 69 CE2 PHE A 5 12.051 0.755 2.788 1.00 0.00 C ATOM 70 CZ PHE A 5 13.304 0.305 2.514 1.00 0.00 C ATOM 0 H PHE A 5 7.829 -1.612 -0.209 1.00 0.00 H new ATOM 0 HA PHE A 5 10.369 -2.528 -1.229 1.00 0.00 H new ATOM 0 HB2 PHE A 5 10.211 -0.194 -1.090 1.00 0.00 H new ATOM 0 HB3 PHE A 5 9.120 -0.250 0.281 1.00 0.00 H new ATOM 0 HD1 PHE A 5 12.629 -1.376 -0.342 1.00 0.00 H new ATOM 0 HD2 PHE A 5 9.979 0.792 2.135 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.524 -0.811 1.190 1.00 0.00 H new ATOM 0 HE2 PHE A 5 11.874 1.357 3.667 1.00 0.00 H new ATOM 0 HZ PHE A 5 14.122 0.549 3.175 1.00 0.00 H new ATOM 80 N PHE A 6 9.503 -3.198 1.811 1.00 0.00 N ATOM 81 CA PHE A 6 9.885 -3.911 3.018 1.00 0.00 C ATOM 82 C PHE A 6 10.075 -5.403 2.737 1.00 0.00 C ATOM 83 O PHE A 6 10.887 -6.062 3.385 1.00 0.00 O ATOM 84 CB PHE A 6 8.743 -3.735 4.022 1.00 0.00 C ATOM 85 CG PHE A 6 8.707 -2.357 4.687 1.00 0.00 C ATOM 86 CD1 PHE A 6 8.633 -1.235 3.923 1.00 0.00 C ATOM 87 CD2 PHE A 6 8.749 -2.256 6.043 1.00 0.00 C ATOM 88 CE1 PHE A 6 8.599 0.044 4.540 1.00 0.00 C ATOM 89 CE2 PHE A 6 8.715 -0.977 6.660 1.00 0.00 C ATOM 90 CZ PHE A 6 8.640 0.145 5.896 1.00 0.00 C ATOM 0 H PHE A 6 8.518 -2.936 1.764 1.00 0.00 H new ATOM 0 HA PHE A 6 10.827 -3.518 3.400 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.795 -3.906 3.512 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.832 -4.498 4.795 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.600 -1.316 2.847 1.00 0.00 H new ATOM 0 HD2 PHE A 6 8.808 -3.147 6.650 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.541 0.935 3.933 1.00 0.00 H new ATOM 0 HE2 PHE A 6 8.749 -0.896 7.736 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.613 1.117 6.366 1.00 0.00 H new ATOM 100 N VAL A 7 9.313 -5.892 1.770 1.00 0.00 N ATOM 101 CA VAL A 7 9.387 -7.294 1.396 1.00 0.00 C ATOM 102 C VAL A 7 10.748 -7.575 0.756 1.00 0.00 C ATOM 103 O VAL A 7 11.261 -8.690 0.843 1.00 0.00 O ATOM 104 CB VAL A 7 8.212 -7.655 0.485 1.00 0.00 C ATOM 105 CG1 VAL A 7 8.355 -9.080 -0.056 1.00 0.00 C ATOM 106 CG2 VAL A 7 6.879 -7.476 1.213 1.00 0.00 C ATOM 0 H VAL A 7 8.641 -5.342 1.234 1.00 0.00 H new ATOM 0 HA VAL A 7 9.305 -7.930 2.278 1.00 0.00 H new ATOM 0 HB VAL A 7 8.224 -6.972 -0.364 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.507 -9.311 -0.701 1.00 0.00 H new ATOM 0 HG12 VAL A 7 9.279 -9.161 -0.629 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.381 -9.784 0.776 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.060 -7.739 0.543 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.853 -8.124 2.089 1.00 0.00 H new ATOM 0 HG23 VAL A 7 6.772 -6.437 1.526 1.00 0.00 H new ATOM 116 N GLY A 8 11.295 -6.545 0.127 1.00 0.00 N ATOM 117 CA GLY A 8 12.586 -6.667 -0.527 1.00 0.00 C ATOM 118 C GLY A 8 13.721 -6.684 0.499 1.00 0.00 C ATOM 119 O GLY A 8 14.843 -7.077 0.182 1.00 0.00 O ATOM 0 H GLY A 8 10.867 -5.622 0.057 1.00 0.00 H new ATOM 0 HA2 GLY A 8 12.613 -7.582 -1.119 1.00 0.00 H new ATOM 0 HA3 GLY A 8 12.728 -5.836 -1.218 1.00 0.00 H new ATOM 123 N LEU A 9 13.390 -6.254 1.707 1.00 0.00 N ATOM 124 CA LEU A 9 14.367 -6.215 2.782 1.00 0.00 C ATOM 125 C LEU A 9 14.476 -7.603 3.417 1.00 0.00 C ATOM 126 O LEU A 9 15.491 -7.932 4.028 1.00 0.00 O ATOM 127 CB LEU A 9 14.023 -5.108 3.779 1.00 0.00 C ATOM 128 CG LEU A 9 14.970 -4.962 4.973 1.00 0.00 C ATOM 129 CD1 LEU A 9 16.349 -4.477 4.523 1.00 0.00 C ATOM 130 CD2 LEU A 9 14.364 -4.055 6.045 1.00 0.00 C ATOM 0 H LEU A 9 12.458 -5.929 1.966 1.00 0.00 H new ATOM 0 HA LEU A 9 15.353 -5.964 2.391 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.997 -4.159 3.243 1.00 0.00 H new ATOM 0 HB3 LEU A 9 13.017 -5.288 4.158 1.00 0.00 H new ATOM 0 HG LEU A 9 15.107 -5.945 5.423 1.00 0.00 H new ATOM 0 HD11 LEU A 9 17.002 -4.382 5.390 1.00 0.00 H new ATOM 0 HD12 LEU A 9 16.777 -5.195 3.824 1.00 0.00 H new ATOM 0 HD13 LEU A 9 16.252 -3.508 4.034 1.00 0.00 H new ATOM 0 HD21 LEU A 9 15.057 -3.968 6.882 1.00 0.00 H new ATOM 0 HD22 LEU A 9 14.178 -3.067 5.623 1.00 0.00 H new ATOM 0 HD23 LEU A 9 13.424 -4.483 6.395 1.00 0.00 H new ATOM 142 N MET A 10 13.416 -8.380 3.250 1.00 0.00 N ATOM 143 CA MET A 10 13.379 -9.725 3.799 1.00 0.00 C ATOM 144 C MET A 10 13.948 -10.739 2.805 1.00 0.00 C ATOM 145 O MET A 10 13.703 -10.640 1.603 1.00 0.00 O ATOM 146 CB MET A 10 11.935 -10.098 4.140 1.00 0.00 C ATOM 147 CG MET A 10 11.867 -10.888 5.448 1.00 0.00 C ATOM 148 SD MET A 10 10.374 -10.476 6.334 1.00 0.00 S ATOM 149 CE MET A 10 10.104 -12.005 7.216 1.00 0.00 C ATOM 0 H MET A 10 12.576 -8.104 2.742 1.00 0.00 H new ATOM 0 HA MET A 10 13.991 -9.746 4.701 1.00 0.00 H new ATOM 0 HB2 MET A 10 11.333 -9.194 4.226 1.00 0.00 H new ATOM 0 HB3 MET A 10 11.508 -10.690 3.331 1.00 0.00 H new ATOM 0 HG2 MET A 10 11.892 -11.957 5.238 1.00 0.00 H new ATOM 0 HG3 MET A 10 12.738 -10.664 6.063 1.00 0.00 H new ATOM 0 HE1 MET A 10 9.203 -11.920 7.824 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.985 -12.820 6.503 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.959 -12.209 7.860 1.00 0.00 H new TER 159 MET A 10