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= -0.414 X(o=-0.41,f=-0.051) USER MOD ----------------------------------------------------------------- ATOM 8 N LEU A 2 3.125 4.551 -0.282 1.00 44.50 N ATOM 9 CA LEU A 2 3.515 5.938 -0.047 1.00 72.42 C ATOM 10 C LEU A 2 3.856 6.166 1.422 1.00 61.02 C ATOM 11 O LEU A 2 4.555 7.119 1.767 1.00 50.12 O ATOM 12 CB LEU A 2 2.391 6.883 -0.474 1.00 52.14 C ATOM 13 CG LEU A 2 1.115 6.832 0.366 1.00 35.42 C ATOM 14 CD1 LEU A 2 0.715 8.228 0.816 1.00 11.31 C ATOM 15 CD2 LEU A 2 -0.014 6.178 -0.418 1.00 14.43 C ATOM 0 HA LEU A 2 4.403 6.146 -0.644 1.00 72.42 H new ATOM 0 HB2 LEU A 2 2.774 7.903 -0.454 1.00 52.14 H new ATOM 0 HB3 LEU A 2 2.130 6.660 -1.509 1.00 52.14 H new ATOM 0 HG LEU A 2 1.311 6.230 1.253 1.00 35.42 H new ATOM 0 HD11 LEU A 2 -0.195 8.171 1.413 1.00 11.31 H new ATOM 0 HD12 LEU A 2 1.516 8.660 1.416 1.00 11.31 H new ATOM 0 HD13 LEU A 2 0.538 8.855 -0.058 1.00 11.31 H new ATOM 0 HD21 LEU A 2 -0.915 6.150 0.196 1.00 14.43 H new ATOM 0 HD22 LEU A 2 -0.209 6.753 -1.323 1.00 14.43 H new ATOM 0 HD23 LEU A 2 0.272 5.162 -0.689 1.00 14.43 H new ATOM 27 N PHE A 3 3.360 5.284 2.283 1.00 11.02 N ATOM 28 CA PHE A 3 3.613 5.388 3.716 1.00 42.55 C ATOM 29 C PHE A 3 4.868 4.613 4.104 1.00 65.42 C ATOM 30 O PHE A 3 5.531 4.936 5.089 1.00 63.44 O ATOM 31 CB PHE A 3 2.412 4.866 4.507 1.00 41.43 C ATOM 32 CG PHE A 3 2.780 4.289 5.844 1.00 41.33 C ATOM 33 CD1 PHE A 3 2.832 5.094 6.970 1.00 0.41 C ATOM 34 CD2 PHE A 3 3.075 2.942 5.974 1.00 74.40 C ATOM 35 CE1 PHE A 3 3.170 4.567 8.202 1.00 31.50 C ATOM 36 CE2 PHE A 3 3.413 2.408 7.203 1.00 14.02 C ATOM 37 CZ PHE A 3 3.462 3.222 8.318 1.00 34.44 C ATOM 0 H PHE A 3 2.780 4.489 2.014 1.00 11.02 H new ATOM 0 HA PHE A 3 3.768 6.440 3.957 1.00 42.55 H new ATOM 0 HB2 PHE A 3 1.702 5.680 4.654 1.00 41.43 H new ATOM 0 HB3 PHE A 3 1.903 4.103 3.918 1.00 41.43 H new ATOM 0 HD1 PHE A 3 2.606 6.147 6.884 1.00 0.41 H new ATOM 0 HD2 PHE A 3 3.040 2.302 5.105 1.00 74.40 H new ATOM 0 HE1 PHE A 3 3.206 5.206 9.072 1.00 31.50 H new ATOM 0 HE2 PHE A 3 3.639 1.356 7.292 1.00 14.02 H new ATOM 0 HZ PHE A 3 3.728 2.807 9.279 1.00 34.44 H new ATOM 47 N GLY A 4 5.188 3.586 3.322 1.00 63.03 N ATOM 48 CA GLY A 4 6.362 2.779 3.600 1.00 40.14 C ATOM 49 C GLY A 4 7.600 3.293 2.892 1.00 10.40 C ATOM 50 O GLY A 4 8.723 2.958 3.268 1.00 63.45 O ATOM 0 H GLY A 4 4.655 3.299 2.501 1.00 63.03 H new ATOM 0 HA2 GLY A 4 6.542 2.763 4.675 1.00 40.14 H new ATOM 0 HA3 GLY A 4 6.173 1.750 3.294 1.00 40.14 H new ATOM 54 N VAL A 5 7.395 4.110 1.863 1.00 25.12 N ATOM 55 CA VAL A 5 8.504 4.671 1.101 1.00 41.25 C ATOM 56 C VAL A 5 9.058 5.921 1.775 1.00 52.41 C ATOM 57 O VAL A 5 10.242 6.235 1.649 1.00 3.04 O ATOM 58 CB VAL A 5 8.075 5.023 -0.336 1.00 45.43 C ATOM 59 CG1 VAL A 5 9.230 5.657 -1.098 1.00 33.20 C ATOM 60 CG2 VAL A 5 7.565 3.785 -1.058 1.00 41.52 C ATOM 0 H VAL A 5 6.472 4.398 1.539 1.00 25.12 H new ATOM 0 HA VAL A 5 9.281 3.908 1.064 1.00 41.25 H new ATOM 0 HB VAL A 5 7.262 5.748 -0.287 1.00 45.43 H new ATOM 0 HG11 VAL A 5 8.908 5.899 -2.111 1.00 33.20 H new ATOM 0 HG12 VAL A 5 9.544 6.569 -0.590 1.00 33.20 H new ATOM 0 HG13 VAL A 5 10.065 4.958 -1.140 1.00 33.20 H new ATOM 0 HG21 VAL A 5 7.266 4.052 -2.072 1.00 41.52 H new ATOM 0 HG22 VAL A 5 8.356 3.036 -1.098 1.00 41.52 H new ATOM 0 HG23 VAL A 5 6.707 3.379 -0.522 1.00 41.52 H new ATOM 70 N LEU A 6 8.194 6.632 2.491 1.00 11.22 N ATOM 71 CA LEU A 6 8.596 7.849 3.187 1.00 2.53 C ATOM 72 C LEU A 6 9.387 7.519 4.449 1.00 44.22 C ATOM 73 O LEU A 6 10.320 8.235 4.814 1.00 71.44 O ATOM 74 CB LEU A 6 7.366 8.685 3.547 1.00 23.10 C ATOM 75 CG LEU A 6 7.348 10.117 3.012 1.00 54.04 C ATOM 76 CD1 LEU A 6 6.092 10.842 3.471 1.00 43.31 C ATOM 77 CD2 LEU A 6 8.593 10.869 3.457 1.00 44.14 C ATOM 0 H LEU A 6 7.211 6.387 2.605 1.00 11.22 H new ATOM 0 HA LEU A 6 9.236 8.425 2.519 1.00 2.53 H new ATOM 0 HB2 LEU A 6 6.480 8.169 3.177 1.00 23.10 H new ATOM 0 HB3 LEU A 6 7.283 8.723 4.633 1.00 23.10 H new ATOM 0 HG LEU A 6 7.343 10.077 1.923 1.00 54.04 H new ATOM 0 HD11 LEU A 6 6.096 11.860 3.081 1.00 43.31 H new ATOM 0 HD12 LEU A 6 5.212 10.315 3.101 1.00 43.31 H new ATOM 0 HD13 LEU A 6 6.066 10.871 4.560 1.00 43.31 H new ATOM 0 HD21 LEU A 6 8.563 11.886 3.067 1.00 44.14 H new ATOM 0 HD22 LEU A 6 8.630 10.899 4.546 1.00 44.14 H new ATOM 0 HD23 LEU A 6 9.480 10.361 3.078 1.00 44.14 H new ATOM 89 N ALA A 7 9.010 6.430 5.110 1.00 70.45 N ATOM 90 CA ALA A 7 9.687 6.002 6.328 1.00 51.05 C ATOM 91 C ALA A 7 11.033 5.360 6.011 1.00 45.32 C ATOM 92 O ALA A 7 11.943 5.359 6.841 1.00 70.13 O ATOM 93 CB ALA A 7 8.809 5.034 7.107 1.00 1.11 C ATOM 0 H ALA A 7 8.239 5.828 4.822 1.00 70.45 H new ATOM 0 HA ALA A 7 9.870 6.884 6.942 1.00 51.05 H new ATOM 0 HB1 ALA A 7 9.327 4.722 8.014 1.00 1.11 H new ATOM 0 HB2 ALA A 7 7.873 5.525 7.374 1.00 1.11 H new ATOM 0 HB3 ALA A 7 8.597 4.160 6.492 1.00 1.11 H new ATOM 99 N LYS A 8 11.155 4.815 4.805 1.00 34.44 N ATOM 100 CA LYS A 8 12.390 4.170 4.378 1.00 64.43 C ATOM 101 C LYS A 8 13.564 5.141 4.450 1.00 23.21 C ATOM 102 O LYS A 8 14.656 4.780 4.891 1.00 74.52 O ATOM 103 CB LYS A 8 12.244 3.635 2.951 1.00 12.51 C ATOM 104 CG LYS A 8 12.440 2.133 2.841 1.00 44.42 C ATOM 105 CD LYS A 8 13.891 1.743 3.068 1.00 21.20 C ATOM 106 CE LYS A 8 14.056 0.233 3.150 1.00 75.15 C ATOM 107 NZ LYS A 8 14.240 -0.230 4.553 1.00 71.12 N ATOM 0 H LYS A 8 10.412 4.808 4.106 1.00 34.44 H new ATOM 0 HA LYS A 8 12.588 3.337 5.053 1.00 64.43 H new ATOM 0 HB2 LYS A 8 11.254 3.892 2.575 1.00 12.51 H new ATOM 0 HB3 LYS A 8 12.969 4.135 2.309 1.00 12.51 H new ATOM 0 HG2 LYS A 8 11.808 1.628 3.571 1.00 44.42 H new ATOM 0 HG3 LYS A 8 12.121 1.795 1.855 1.00 44.42 H new ATOM 0 HD2 LYS A 8 14.505 2.134 2.257 1.00 21.20 H new ATOM 0 HD3 LYS A 8 14.252 2.200 3.989 1.00 21.20 H new ATOM 0 HE2 LYS A 8 13.180 -0.252 2.720 1.00 75.15 H new ATOM 0 HE3 LYS A 8 14.915 -0.071 2.552 1.00 75.15 H new ATOM 0 HZ1 LYS A 8 14.349 -1.264 4.566 1.00 71.12 H new ATOM 0 HZ2 LYS A 8 15.090 0.213 4.956 1.00 71.12 H new ATOM 0 HZ3 LYS A 8 13.409 0.038 5.119 1.00 71.12 H new ATOM 121 N VAL A 9 13.333 6.376 4.016 1.00 73.41 N ATOM 122 CA VAL A 9 14.370 7.400 4.034 1.00 24.41 C ATOM 123 C VAL A 9 14.766 7.756 5.463 1.00 52.14 C ATOM 124 O VAL A 9 15.948 7.907 5.771 1.00 15.21 O ATOM 125 CB VAL A 9 13.911 8.677 3.306 1.00 2.02 C ATOM 126 CG1 VAL A 9 15.067 9.656 3.166 1.00 54.42 C ATOM 127 CG2 VAL A 9 13.325 8.333 1.945 1.00 31.24 C ATOM 0 H VAL A 9 12.436 6.691 3.647 1.00 73.41 H new ATOM 0 HA VAL A 9 15.233 6.985 3.514 1.00 24.41 H new ATOM 0 HB VAL A 9 13.132 9.154 3.901 1.00 2.02 H new ATOM 0 HG11 VAL A 9 14.724 10.552 2.649 1.00 54.42 H new ATOM 0 HG12 VAL A 9 15.437 9.926 4.155 1.00 54.42 H new ATOM 0 HG13 VAL A 9 15.870 9.192 2.593 1.00 54.42 H new ATOM 0 HG21 VAL A 9 13.006 9.247 1.445 1.00 31.24 H new ATOM 0 HG22 VAL A 9 14.081 7.833 1.339 1.00 31.24 H new ATOM 0 HG23 VAL A 9 12.468 7.672 2.074 1.00 31.24 H new ATOM 137 N ALA A 10 13.769 7.889 6.331 1.00 34.31 N ATOM 138 CA ALA A 10 14.012 8.225 7.728 1.00 22.14 C ATOM 139 C ALA A 10 14.744 7.095 8.445 1.00 13.34 C ATOM 140 O ALA A 10 15.432 7.322 9.440 1.00 65.13 O ATOM 141 CB ALA A 10 12.700 8.537 8.432 1.00 0.25 C ATOM 0 H ALA A 10 12.785 7.769 6.091 1.00 34.31 H new ATOM 0 HA ALA A 10 14.647 9.111 7.758 1.00 22.14 H new ATOM 0 HB1 ALA A 10 12.897 8.786 9.475 1.00 0.25 H new ATOM 0 HB2 ALA A 10 12.216 9.382 7.942 1.00 0.25 H new ATOM 0 HB3 ALA A 10 12.046 7.667 8.384 1.00 0.25 H new ATOM 147 N ALA A 11 14.589 5.878 7.935 1.00 51.25 N ATOM 148 CA ALA A 11 15.236 4.714 8.526 1.00 70.43 C ATOM 149 C ALA A 11 16.479 4.316 7.736 1.00 13.23 C ATOM 150 O ALA A 11 17.177 3.367 8.095 1.00 41.43 O ATOM 151 CB ALA A 11 14.260 3.548 8.600 1.00 43.45 C ATOM 0 H ALA A 11 14.021 5.673 7.113 1.00 51.25 H new ATOM 0 HA ALA A 11 15.548 4.977 9.537 1.00 70.43 H new ATOM 0 HB1 ALA A 11 14.757 2.685 9.044 1.00 43.45 H new ATOM 0 HB2 ALA A 11 13.404 3.829 9.213 1.00 43.45 H new ATOM 0 HB3 ALA A 11 13.920 3.294 7.596 1.00 43.45 H new ATOM 157 N HIS A 12 16.749 5.047 6.660 1.00 50.35 N ATOM 158 CA HIS A 12 17.908 4.770 5.819 1.00 44.51 C ATOM 159 C HIS A 12 18.723 6.039 5.582 1.00 73.33 C ATOM 160 O HIS A 12 18.587 6.623 4.525 1.00 45.25 O ATOM 161 CB HIS A 12 17.465 4.178 4.481 1.00 31.41 C ATOM 162 CG HIS A 12 18.601 3.685 3.638 1.00 32.24 C ATOM 163 ND1 HIS A 12 18.424 3.114 2.396 1.00 74.22 N ATOM 164 CD2 HIS A 12 19.935 3.682 3.865 1.00 22.44 C ATOM 165 CE1 HIS A 12 19.600 2.779 1.896 1.00 54.22 C ATOM 166 NE2 HIS A 12 20.534 3.114 2.768 1.00 74.52 N ATOM 0 H HIS A 12 16.181 5.836 6.350 1.00 50.35 H new ATOM 0 HA HIS A 12 18.537 4.046 6.337 1.00 44.51 H new ATOM 0 HB2 HIS A 12 16.778 3.353 4.668 1.00 31.41 H new ATOM 0 HB3 HIS A 12 16.912 4.934 3.924 1.00 31.41 H new ATOM 0 HD2 HIS A 12 20.436 4.057 4.746 1.00 22.44 H new ATOM 0 HE1 HIS A 12 19.769 2.311 0.937 1.00 54.22 H new ATOM 0 HE2 HIS A 12 21.537 2.974 2.646 1.00 74.52 H new