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= -0.0953 X(o=-0.095,f=0) USER MOD ----------------------------------------------------------------- ATOM 8 N LEU A 2 2.216 3.615 -2.924 1.00 73.24 N ATOM 9 CA LEU A 2 3.392 4.464 -3.079 1.00 71.21 C ATOM 10 C LEU A 2 3.713 5.192 -1.778 1.00 32.13 C ATOM 11 O LEU A 2 4.876 5.459 -1.474 1.00 53.21 O ATOM 12 CB LEU A 2 3.169 5.478 -4.203 1.00 22.34 C ATOM 13 CG LEU A 2 4.192 5.456 -5.339 1.00 3.23 C ATOM 14 CD1 LEU A 2 5.587 5.748 -4.807 1.00 31.02 C ATOM 15 CD2 LEU A 2 4.163 4.115 -6.057 1.00 43.01 C ATOM 0 HA LEU A 2 4.238 3.827 -3.336 1.00 71.21 H new ATOM 0 HB2 LEU A 2 2.180 5.307 -4.628 1.00 22.34 H new ATOM 0 HB3 LEU A 2 3.161 6.477 -3.768 1.00 22.34 H new ATOM 0 HG LEU A 2 3.928 6.234 -6.055 1.00 3.23 H new ATOM 0 HD11 LEU A 2 6.302 5.728 -5.630 1.00 31.02 H new ATOM 0 HD12 LEU A 2 5.599 6.732 -4.339 1.00 31.02 H new ATOM 0 HD13 LEU A 2 5.861 4.993 -4.070 1.00 31.02 H new ATOM 0 HD21 LEU A 2 4.897 4.118 -6.862 1.00 43.01 H new ATOM 0 HD22 LEU A 2 4.401 3.319 -5.351 1.00 43.01 H new ATOM 0 HD23 LEU A 2 3.170 3.946 -6.473 1.00 43.01 H new ATOM 27 N PHE A 3 2.674 5.509 -1.011 1.00 64.53 N ATOM 28 CA PHE A 3 2.846 6.205 0.259 1.00 75.44 C ATOM 29 C PHE A 3 3.811 5.449 1.167 1.00 3.30 C ATOM 30 O PHE A 3 4.666 6.049 1.818 1.00 32.21 O ATOM 31 CB PHE A 3 1.495 6.373 0.958 1.00 23.33 C ATOM 32 CG PHE A 3 1.195 7.792 1.348 1.00 75.21 C ATOM 33 CD1 PHE A 3 0.598 8.660 0.447 1.00 23.25 C ATOM 34 CD2 PHE A 3 1.509 8.258 2.614 1.00 34.24 C ATOM 35 CE1 PHE A 3 0.320 9.966 0.803 1.00 52.22 C ATOM 36 CE2 PHE A 3 1.232 9.563 2.975 1.00 21.15 C ATOM 37 CZ PHE A 3 0.638 10.419 2.068 1.00 22.52 C ATOM 0 H PHE A 3 1.705 5.295 -1.247 1.00 64.53 H new ATOM 0 HA PHE A 3 3.266 7.189 0.052 1.00 75.44 H new ATOM 0 HB2 PHE A 3 0.706 6.011 0.299 1.00 23.33 H new ATOM 0 HB3 PHE A 3 1.476 5.747 1.850 1.00 23.33 H new ATOM 0 HD1 PHE A 3 0.347 8.312 -0.544 1.00 23.25 H new ATOM 0 HD2 PHE A 3 1.975 7.594 3.327 1.00 34.24 H new ATOM 0 HE1 PHE A 3 -0.146 10.632 0.092 1.00 52.22 H new ATOM 0 HE2 PHE A 3 1.480 9.913 3.966 1.00 21.15 H new ATOM 0 HZ PHE A 3 0.423 11.440 2.348 1.00 22.52 H new ATOM 47 N GLY A 4 3.668 4.128 1.205 1.00 33.04 N ATOM 48 CA GLY A 4 4.533 3.312 2.037 1.00 73.40 C ATOM 49 C GLY A 4 5.960 3.273 1.527 1.00 54.31 C ATOM 50 O GLY A 4 6.892 3.012 2.287 1.00 33.44 O ATOM 0 H GLY A 4 2.969 3.608 0.675 1.00 33.04 H new ATOM 0 HA2 GLY A 4 4.525 3.701 3.055 1.00 73.40 H new ATOM 0 HA3 GLY A 4 4.138 2.297 2.080 1.00 73.40 H new ATOM 54 N VAL A 5 6.132 3.533 0.235 1.00 53.23 N ATOM 55 CA VAL A 5 7.455 3.527 -0.377 1.00 23.33 C ATOM 56 C VAL A 5 8.195 4.831 -0.100 1.00 30.31 C ATOM 57 O VAL A 5 9.425 4.881 -0.144 1.00 11.20 O ATOM 58 CB VAL A 5 7.369 3.312 -1.899 1.00 61.54 C ATOM 59 CG1 VAL A 5 8.756 3.106 -2.489 1.00 61.22 C ATOM 60 CG2 VAL A 5 6.464 2.132 -2.220 1.00 21.51 C ATOM 0 H VAL A 5 5.371 3.751 -0.408 1.00 53.23 H new ATOM 0 HA VAL A 5 8.005 2.698 0.069 1.00 23.33 H new ATOM 0 HB VAL A 5 6.937 4.205 -2.350 1.00 61.54 H new ATOM 0 HG11 VAL A 5 8.675 2.956 -3.566 1.00 61.22 H new ATOM 0 HG12 VAL A 5 9.370 3.985 -2.291 1.00 61.22 H new ATOM 0 HG13 VAL A 5 9.218 2.230 -2.034 1.00 61.22 H new ATOM 0 HG21 VAL A 5 6.415 1.995 -3.300 1.00 21.51 H new ATOM 0 HG22 VAL A 5 6.864 1.230 -1.757 1.00 21.51 H new ATOM 0 HG23 VAL A 5 5.464 2.325 -1.833 1.00 21.51 H new ATOM 70 N LEU A 6 7.438 5.884 0.186 1.00 1.32 N ATOM 71 CA LEU A 6 8.022 7.191 0.472 1.00 74.45 C ATOM 72 C LEU A 6 8.270 7.361 1.967 1.00 41.12 C ATOM 73 O LEU A 6 9.290 7.914 2.377 1.00 21.44 O ATOM 74 CB LEU A 6 7.102 8.303 -0.034 1.00 51.33 C ATOM 75 CG LEU A 6 7.077 9.585 0.800 1.00 73.51 C ATOM 76 CD1 LEU A 6 8.456 10.224 0.838 1.00 22.55 C ATOM 77 CD2 LEU A 6 6.050 10.561 0.246 1.00 13.42 C ATOM 0 H LEU A 6 6.419 5.859 0.226 1.00 1.32 H new ATOM 0 HA LEU A 6 8.979 7.256 -0.045 1.00 74.45 H new ATOM 0 HB2 LEU A 6 7.401 8.560 -1.050 1.00 51.33 H new ATOM 0 HB3 LEU A 6 6.087 7.910 -0.090 1.00 51.33 H new ATOM 0 HG LEU A 6 6.791 9.327 1.820 1.00 73.51 H new ATOM 0 HD11 LEU A 6 8.419 11.135 1.436 1.00 22.55 H new ATOM 0 HD12 LEU A 6 9.168 9.528 1.282 1.00 22.55 H new ATOM 0 HD13 LEU A 6 8.772 10.468 -0.176 1.00 22.55 H new ATOM 0 HD21 LEU A 6 6.046 11.467 0.852 1.00 13.42 H new ATOM 0 HD22 LEU A 6 6.306 10.813 -0.783 1.00 13.42 H new ATOM 0 HD23 LEU A 6 5.061 10.103 0.272 1.00 13.42 H new ATOM 89 N ALA A 7 7.332 6.881 2.776 1.00 75.11 N ATOM 90 CA ALA A 7 7.451 6.976 4.226 1.00 53.35 C ATOM 91 C ALA A 7 8.512 6.017 4.753 1.00 33.35 C ATOM 92 O ALA A 7 9.082 6.232 5.823 1.00 0.31 O ATOM 93 CB ALA A 7 6.108 6.697 4.885 1.00 64.20 C ATOM 0 H ALA A 7 6.481 6.422 2.452 1.00 75.11 H new ATOM 0 HA ALA A 7 7.761 7.991 4.475 1.00 53.35 H new ATOM 0 HB1 ALA A 7 6.211 6.771 5.968 1.00 64.20 H new ATOM 0 HB2 ALA A 7 5.375 7.426 4.540 1.00 64.20 H new ATOM 0 HB3 ALA A 7 5.774 5.694 4.620 1.00 64.20 H new ATOM 99 N LYS A 8 8.772 4.956 3.997 1.00 32.53 N ATOM 100 CA LYS A 8 9.765 3.962 4.388 1.00 71.11 C ATOM 101 C LYS A 8 11.130 4.610 4.597 1.00 71.23 C ATOM 102 O LYS A 8 11.927 4.151 5.415 1.00 43.21 O ATOM 103 CB LYS A 8 9.866 2.866 3.324 1.00 11.23 C ATOM 104 CG LYS A 8 9.545 1.478 3.849 1.00 32.42 C ATOM 105 CD LYS A 8 10.629 0.971 4.786 1.00 15.22 C ATOM 106 CE LYS A 8 10.087 -0.071 5.753 1.00 2.31 C ATOM 107 NZ LYS A 8 10.779 -1.381 5.601 1.00 52.20 N ATOM 0 H LYS A 8 8.309 4.762 3.109 1.00 32.53 H new ATOM 0 HA LYS A 8 9.446 3.517 5.330 1.00 71.11 H new ATOM 0 HB2 LYS A 8 9.186 3.102 2.506 1.00 11.23 H new ATOM 0 HB3 LYS A 8 10.874 2.865 2.910 1.00 11.23 H new ATOM 0 HG2 LYS A 8 8.590 1.499 4.374 1.00 32.42 H new ATOM 0 HG3 LYS A 8 9.434 0.788 3.012 1.00 32.42 H new ATOM 0 HD2 LYS A 8 11.443 0.540 4.203 1.00 15.22 H new ATOM 0 HD3 LYS A 8 11.047 1.807 5.347 1.00 15.22 H new ATOM 0 HE2 LYS A 8 10.206 0.286 6.776 1.00 2.31 H new ATOM 0 HE3 LYS A 8 9.018 -0.203 5.584 1.00 2.31 H new ATOM 0 HZ1 LYS A 8 10.381 -2.064 6.277 1.00 52.20 H new ATOM 0 HZ2 LYS A 8 10.644 -1.734 4.632 1.00 52.20 H new ATOM 0 HZ3 LYS A 8 11.795 -1.261 5.788 1.00 52.20 H new ATOM 121 N VAL A 9 11.392 5.680 3.853 1.00 62.33 N ATOM 122 CA VAL A 9 12.660 6.392 3.958 1.00 11.24 C ATOM 123 C VAL A 9 12.767 7.128 5.289 1.00 2.50 C ATOM 124 O VAL A 9 13.816 7.120 5.932 1.00 23.41 O ATOM 125 CB VAL A 9 12.833 7.403 2.809 1.00 11.34 C ATOM 126 CG1 VAL A 9 14.234 7.994 2.824 1.00 4.24 C ATOM 127 CG2 VAL A 9 12.538 6.744 1.471 1.00 71.52 C ATOM 0 H VAL A 9 10.743 6.073 3.171 1.00 62.33 H new ATOM 0 HA VAL A 9 13.450 5.644 3.895 1.00 11.24 H new ATOM 0 HB VAL A 9 12.121 8.215 2.953 1.00 11.34 H new ATOM 0 HG11 VAL A 9 14.337 8.706 2.005 1.00 4.24 H new ATOM 0 HG12 VAL A 9 14.403 8.504 3.772 1.00 4.24 H new ATOM 0 HG13 VAL A 9 14.967 7.196 2.706 1.00 4.24 H new ATOM 0 HG21 VAL A 9 12.665 7.473 0.671 1.00 71.52 H new ATOM 0 HG22 VAL A 9 13.224 5.912 1.316 1.00 71.52 H new ATOM 0 HG23 VAL A 9 11.513 6.374 1.466 1.00 71.52 H new ATOM 137 N ALA A 10 11.674 7.765 5.697 1.00 40.14 N ATOM 138 CA ALA A 10 11.644 8.505 6.952 1.00 21.43 C ATOM 139 C ALA A 10 11.864 7.576 8.142 1.00 62.14 C ATOM 140 O ALA A 10 12.313 8.007 9.203 1.00 0.32 O ATOM 141 CB ALA A 10 10.324 9.246 7.097 1.00 55.34 C ATOM 0 H ALA A 10 10.797 7.783 5.176 1.00 40.14 H new ATOM 0 HA ALA A 10 12.456 9.232 6.936 1.00 21.43 H new ATOM 0 HB1 ALA A 10 10.316 9.794 8.039 1.00 55.34 H new ATOM 0 HB2 ALA A 10 10.206 9.945 6.269 1.00 55.34 H new ATOM 0 HB3 ALA A 10 9.502 8.530 7.087 1.00 55.34 H new ATOM 147 N ALA A 11 11.545 6.299 7.957 1.00 54.33 N ATOM 148 CA ALA A 11 11.709 5.310 9.014 1.00 31.33 C ATOM 149 C ALA A 11 13.170 4.899 9.160 1.00 62.04 C ATOM 150 O ALA A 11 13.584 4.398 10.206 1.00 74.12 O ATOM 151 CB ALA A 11 10.841 4.091 8.736 1.00 2.23 C ATOM 0 H ALA A 11 11.171 5.926 7.084 1.00 54.33 H new ATOM 0 HA ALA A 11 11.391 5.763 9.953 1.00 31.33 H new ATOM 0 HB1 ALA A 11 10.974 3.360 9.534 1.00 2.23 H new ATOM 0 HB2 ALA A 11 9.794 4.392 8.690 1.00 2.23 H new ATOM 0 HB3 ALA A 11 11.132 3.646 7.785 1.00 2.23 H new ATOM 157 N HIS A 12 13.948 5.114 8.103 1.00 23.55 N ATOM 158 CA HIS A 12 15.365 4.765 8.114 1.00 53.10 C ATOM 159 C HIS A 12 16.226 5.982 7.788 1.00 31.33 C ATOM 160 O HIS A 12 16.911 5.953 6.785 1.00 61.23 O ATOM 161 CB HIS A 12 15.643 3.645 7.111 1.00 5.22 C ATOM 162 CG HIS A 12 16.914 2.900 7.383 1.00 1.31 C ATOM 163 ND1 HIS A 12 17.355 1.853 6.602 1.00 55.14 N ATOM 164 CD2 HIS A 12 17.842 3.058 8.356 1.00 34.43 C ATOM 165 CE1 HIS A 12 18.497 1.397 7.083 1.00 0.24 C ATOM 166 NE2 HIS A 12 18.815 2.111 8.148 1.00 12.51 N ATOM 0 H HIS A 12 13.622 5.527 7.229 1.00 23.55 H new ATOM 0 HA HIS A 12 15.622 4.418 9.115 1.00 53.10 H new ATOM 0 HB2 HIS A 12 14.810 2.942 7.123 1.00 5.22 H new ATOM 0 HB3 HIS A 12 15.688 4.069 6.108 1.00 5.22 H new ATOM 0 HD2 HIS A 12 17.821 3.792 9.148 1.00 34.43 H new ATOM 0 HE1 HIS A 12 19.073 0.580 6.675 1.00 0.24 H new ATOM 0 HE2 HIS A 12 19.648 1.980 8.722 1.00 12.51 H new