USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 87 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.0928 K(o=-0.093,f=-0.81) USER MOD ----------------------------------------------------------------- ATOM 8 N LEU A 2 2.750 1.575 -0.279 1.00 74.14 N ATOM 9 CA LEU A 2 3.623 2.556 -0.915 1.00 20.43 C ATOM 10 C LEU A 2 3.865 3.747 0.007 1.00 61.14 C ATOM 11 O LEU A 2 4.951 4.328 0.015 1.00 35.12 O ATOM 12 CB LEU A 2 3.013 3.032 -2.234 1.00 12.41 C ATOM 13 CG LEU A 2 3.223 2.117 -3.440 1.00 74.43 C ATOM 14 CD1 LEU A 2 2.015 2.165 -4.364 1.00 4.31 C ATOM 15 CD2 LEU A 2 4.487 2.506 -4.192 1.00 24.23 C ATOM 0 HA LEU A 2 4.581 2.077 -1.118 1.00 20.43 H new ATOM 0 HB2 LEU A 2 1.941 3.166 -2.088 1.00 12.41 H new ATOM 0 HB3 LEU A 2 3.428 4.012 -2.470 1.00 12.41 H new ATOM 0 HG LEU A 2 3.339 1.095 -3.080 1.00 74.43 H new ATOM 0 HD11 LEU A 2 2.183 1.507 -5.217 1.00 4.31 H new ATOM 0 HD12 LEU A 2 1.129 1.836 -3.821 1.00 4.31 H new ATOM 0 HD13 LEU A 2 1.867 3.186 -4.717 1.00 4.31 H new ATOM 0 HD21 LEU A 2 4.620 1.844 -5.047 1.00 24.23 H new ATOM 0 HD22 LEU A 2 4.401 3.535 -4.540 1.00 24.23 H new ATOM 0 HD23 LEU A 2 5.347 2.418 -3.528 1.00 24.23 H new ATOM 27 N PHE A 3 2.848 4.104 0.783 1.00 55.20 N ATOM 28 CA PHE A 3 2.950 5.226 1.710 1.00 71.44 C ATOM 29 C PHE A 3 4.176 5.080 2.606 1.00 32.24 C ATOM 30 O PHE A 3 4.879 6.052 2.877 1.00 24.15 O ATOM 31 CB PHE A 3 1.686 5.324 2.566 1.00 30.34 C ATOM 32 CG PHE A 3 1.208 6.733 2.771 1.00 61.15 C ATOM 33 CD1 PHE A 3 0.804 7.504 1.693 1.00 15.30 C ATOM 34 CD2 PHE A 3 1.164 7.286 4.040 1.00 11.40 C ATOM 35 CE1 PHE A 3 0.363 8.801 1.877 1.00 12.34 C ATOM 36 CE2 PHE A 3 0.724 8.583 4.231 1.00 72.44 C ATOM 37 CZ PHE A 3 0.324 9.341 3.148 1.00 51.41 C ATOM 0 H PHE A 3 1.943 3.633 0.789 1.00 55.20 H new ATOM 0 HA PHE A 3 3.056 6.140 1.126 1.00 71.44 H new ATOM 0 HB2 PHE A 3 0.892 4.745 2.095 1.00 30.34 H new ATOM 0 HB3 PHE A 3 1.879 4.869 3.538 1.00 30.34 H new ATOM 0 HD1 PHE A 3 0.834 7.087 0.697 1.00 15.30 H new ATOM 0 HD2 PHE A 3 1.477 6.698 4.890 1.00 11.40 H new ATOM 0 HE1 PHE A 3 0.049 9.391 1.029 1.00 12.34 H new ATOM 0 HE2 PHE A 3 0.693 9.003 5.226 1.00 72.44 H new ATOM 0 HZ PHE A 3 -0.019 10.355 3.295 1.00 51.41 H new ATOM 47 N GLY A 4 4.425 3.857 3.065 1.00 74.43 N ATOM 48 CA GLY A 4 5.565 3.605 3.927 1.00 53.04 C ATOM 49 C GLY A 4 6.886 3.760 3.200 1.00 0.12 C ATOM 50 O GLY A 4 7.886 4.162 3.795 1.00 43.23 O ATOM 0 H GLY A 4 3.857 3.036 2.855 1.00 74.43 H new ATOM 0 HA2 GLY A 4 5.536 4.292 4.773 1.00 53.04 H new ATOM 0 HA3 GLY A 4 5.493 2.596 4.333 1.00 53.04 H new ATOM 54 N VAL A 5 6.892 3.439 1.910 1.00 32.12 N ATOM 55 CA VAL A 5 8.100 3.544 1.102 1.00 44.14 C ATOM 56 C VAL A 5 8.559 4.993 0.984 1.00 11.35 C ATOM 57 O VAL A 5 9.733 5.266 0.729 1.00 54.13 O ATOM 58 CB VAL A 5 7.882 2.970 -0.311 1.00 43.41 C ATOM 59 CG1 VAL A 5 9.199 2.903 -1.069 1.00 61.43 C ATOM 60 CG2 VAL A 5 7.231 1.598 -0.233 1.00 71.15 C ATOM 0 H VAL A 5 6.073 3.104 1.402 1.00 32.12 H new ATOM 0 HA VAL A 5 8.870 2.962 1.608 1.00 44.14 H new ATOM 0 HB VAL A 5 7.211 3.635 -0.855 1.00 43.41 H new ATOM 0 HG11 VAL A 5 9.025 2.495 -2.065 1.00 61.43 H new ATOM 0 HG12 VAL A 5 9.620 3.905 -1.156 1.00 61.43 H new ATOM 0 HG13 VAL A 5 9.896 2.261 -0.531 1.00 61.43 H new ATOM 0 HG21 VAL A 5 7.084 1.207 -1.240 1.00 71.15 H new ATOM 0 HG22 VAL A 5 7.875 0.921 0.329 1.00 71.15 H new ATOM 0 HG23 VAL A 5 6.267 1.681 0.268 1.00 71.15 H new ATOM 70 N LEU A 6 7.626 5.920 1.174 1.00 42.14 N ATOM 71 CA LEU A 6 7.934 7.344 1.090 1.00 60.40 C ATOM 72 C LEU A 6 8.313 7.900 2.459 1.00 51.24 C ATOM 73 O LEU A 6 9.226 8.717 2.576 1.00 15.34 O ATOM 74 CB LEU A 6 6.737 8.112 0.528 1.00 52.21 C ATOM 75 CG LEU A 6 6.526 9.523 1.079 1.00 20.21 C ATOM 76 CD1 LEU A 6 7.724 10.405 0.761 1.00 35.41 C ATOM 77 CD2 LEU A 6 5.250 10.130 0.516 1.00 55.32 C ATOM 0 H LEU A 6 6.651 5.711 1.387 1.00 42.14 H new ATOM 0 HA LEU A 6 8.784 7.468 0.420 1.00 60.40 H new ATOM 0 HB2 LEU A 6 6.849 8.179 -0.554 1.00 52.21 H new ATOM 0 HB3 LEU A 6 5.835 7.530 0.719 1.00 52.21 H new ATOM 0 HG LEU A 6 6.426 9.458 2.162 1.00 20.21 H new ATOM 0 HD11 LEU A 6 7.556 11.405 1.161 1.00 35.41 H new ATOM 0 HD12 LEU A 6 8.620 9.979 1.213 1.00 35.41 H new ATOM 0 HD13 LEU A 6 7.856 10.464 -0.319 1.00 35.41 H new ATOM 0 HD21 LEU A 6 5.116 11.134 0.919 1.00 55.32 H new ATOM 0 HD22 LEU A 6 5.320 10.181 -0.571 1.00 55.32 H new ATOM 0 HD23 LEU A 6 4.398 9.510 0.796 1.00 55.32 H new ATOM 89 N ALA A 7 7.607 7.450 3.491 1.00 50.12 N ATOM 90 CA ALA A 7 7.872 7.900 4.852 1.00 61.22 C ATOM 91 C ALA A 7 9.171 7.303 5.384 1.00 75.10 C ATOM 92 O ALA A 7 9.802 7.863 6.280 1.00 44.21 O ATOM 93 CB ALA A 7 6.709 7.537 5.763 1.00 24.45 C ATOM 0 H ALA A 7 6.847 6.774 3.410 1.00 50.12 H new ATOM 0 HA ALA A 7 7.981 8.984 4.836 1.00 61.22 H new ATOM 0 HB1 ALA A 7 6.920 7.879 6.776 1.00 24.45 H new ATOM 0 HB2 ALA A 7 5.800 8.016 5.400 1.00 24.45 H new ATOM 0 HB3 ALA A 7 6.573 6.456 5.766 1.00 24.45 H new ATOM 99 N LYS A 8 9.564 6.162 4.827 1.00 13.34 N ATOM 100 CA LYS A 8 10.788 5.489 5.245 1.00 35.40 C ATOM 101 C LYS A 8 11.995 6.407 5.088 1.00 0.34 C ATOM 102 O LYS A 8 12.992 6.266 5.797 1.00 34.51 O ATOM 103 CB LYS A 8 10.996 4.212 4.428 1.00 75.44 C ATOM 104 CG LYS A 8 11.046 2.950 5.272 1.00 3.33 C ATOM 105 CD LYS A 8 11.717 1.808 4.528 1.00 22.35 C ATOM 106 CE LYS A 8 10.784 0.615 4.380 1.00 45.40 C ATOM 107 NZ LYS A 8 10.668 -0.159 5.647 1.00 52.33 N ATOM 0 H LYS A 8 9.052 5.684 4.085 1.00 13.34 H new ATOM 0 HA LYS A 8 10.687 5.228 6.298 1.00 35.40 H new ATOM 0 HB2 LYS A 8 10.189 4.121 3.701 1.00 75.44 H new ATOM 0 HB3 LYS A 8 11.925 4.299 3.864 1.00 75.44 H new ATOM 0 HG2 LYS A 8 11.587 3.151 6.197 1.00 3.33 H new ATOM 0 HG3 LYS A 8 10.034 2.658 5.552 1.00 3.33 H new ATOM 0 HD2 LYS A 8 12.032 2.150 3.542 1.00 22.35 H new ATOM 0 HD3 LYS A 8 12.617 1.503 5.062 1.00 22.35 H new ATOM 0 HE2 LYS A 8 9.797 0.962 4.075 1.00 45.40 H new ATOM 0 HE3 LYS A 8 11.152 -0.038 3.588 1.00 45.40 H new ATOM 0 HZ1 LYS A 8 10.024 -0.963 5.505 1.00 52.33 H new ATOM 0 HZ2 LYS A 8 11.606 -0.512 5.925 1.00 52.33 H new ATOM 0 HZ3 LYS A 8 10.293 0.457 6.397 1.00 52.33 H new ATOM 121 N VAL A 9 11.898 7.350 4.157 1.00 45.54 N ATOM 122 CA VAL A 9 12.982 8.294 3.909 1.00 11.31 C ATOM 123 C VAL A 9 13.189 9.219 5.103 1.00 32.04 C ATOM 124 O VAL A 9 14.321 9.501 5.494 1.00 41.31 O ATOM 125 CB VAL A 9 12.709 9.146 2.655 1.00 15.34 C ATOM 126 CG1 VAL A 9 13.928 9.984 2.303 1.00 62.15 C ATOM 127 CG2 VAL A 9 12.304 8.260 1.487 1.00 21.12 C ATOM 0 H VAL A 9 11.080 7.481 3.562 1.00 45.54 H new ATOM 0 HA VAL A 9 13.885 7.704 3.749 1.00 11.31 H new ATOM 0 HB VAL A 9 11.883 9.824 2.870 1.00 15.34 H new ATOM 0 HG11 VAL A 9 13.716 10.579 1.415 1.00 62.15 H new ATOM 0 HG12 VAL A 9 14.167 10.646 3.135 1.00 62.15 H new ATOM 0 HG13 VAL A 9 14.776 9.328 2.107 1.00 62.15 H new ATOM 0 HG21 VAL A 9 12.115 8.878 0.610 1.00 21.12 H new ATOM 0 HG22 VAL A 9 13.107 7.556 1.269 1.00 21.12 H new ATOM 0 HG23 VAL A 9 11.399 7.709 1.745 1.00 21.12 H new ATOM 137 N ALA A 10 12.087 9.687 5.680 1.00 53.41 N ATOM 138 CA ALA A 10 12.147 10.578 6.832 1.00 51.51 C ATOM 139 C ALA A 10 12.352 9.793 8.123 1.00 15.51 C ATOM 140 O ALA A 10 12.891 10.315 9.099 1.00 70.24 O ATOM 141 CB ALA A 10 10.880 11.417 6.917 1.00 44.31 C ATOM 0 H ALA A 10 11.142 9.464 5.368 1.00 53.41 H new ATOM 0 HA ALA A 10 13.001 11.242 6.702 1.00 51.51 H new ATOM 0 HB1 ALA A 10 10.939 12.078 7.782 1.00 44.31 H new ATOM 0 HB2 ALA A 10 10.777 12.014 6.011 1.00 44.31 H new ATOM 0 HB3 ALA A 10 10.015 10.761 7.019 1.00 44.31 H new ATOM 147 N ALA A 11 11.916 8.538 8.122 1.00 65.31 N ATOM 148 CA ALA A 11 12.053 7.681 9.293 1.00 23.21 C ATOM 149 C ALA A 11 13.481 7.164 9.431 1.00 22.40 C ATOM 150 O ALA A 11 13.928 6.830 10.529 1.00 2.30 O ATOM 151 CB ALA A 11 11.074 6.519 9.214 1.00 23.31 C ATOM 0 H ALA A 11 11.465 8.092 7.323 1.00 65.31 H new ATOM 0 HA ALA A 11 11.823 8.276 10.177 1.00 23.21 H new ATOM 0 HB1 ALA A 11 11.187 5.887 10.095 1.00 23.31 H new ATOM 0 HB2 ALA A 11 10.055 6.904 9.172 1.00 23.31 H new ATOM 0 HB3 ALA A 11 11.277 5.932 8.318 1.00 23.31 H new ATOM 157 N HIS A 12 14.193 7.098 8.310 1.00 10.32 N ATOM 158 CA HIS A 12 15.571 6.621 8.307 1.00 43.04 C ATOM 159 C HIS A 12 16.349 7.215 7.136 1.00 74.54 C ATOM 160 O HIS A 12 16.766 6.461 6.278 1.00 51.23 O ATOM 161 CB HIS A 12 15.604 5.094 8.234 1.00 4.12 C ATOM 162 CG HIS A 12 16.863 4.496 8.783 1.00 33.44 C ATOM 163 ND1 HIS A 12 18.120 4.957 8.457 1.00 64.35 N ATOM 164 CD2 HIS A 12 17.052 3.468 9.644 1.00 61.24 C ATOM 165 CE1 HIS A 12 19.029 4.237 9.090 1.00 2.35 C ATOM 166 NE2 HIS A 12 18.407 3.327 9.818 1.00 10.30 N ATOM 0 H HIS A 12 13.838 7.369 7.393 1.00 10.32 H new ATOM 0 HA HIS A 12 16.043 6.943 9.235 1.00 43.04 H new ATOM 0 HB2 HIS A 12 14.752 4.694 8.783 1.00 4.12 H new ATOM 0 HB3 HIS A 12 15.488 4.785 7.195 1.00 4.12 H new ATOM 0 HD2 HIS A 12 16.281 2.870 10.107 1.00 61.24 H new ATOM 0 HE1 HIS A 12 20.099 4.370 9.024 1.00 2.35 H new ATOM 0 HE2 HIS A 12 18.859 2.633 10.413 1.00 10.30 H new