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= -0.0341 X(o=-0.034,f=0) USER MOD ----------------------------------------------------------------- ATOM 8 N LEU A 2 4.538 7.507 -2.654 1.00 23.11 N ATOM 9 CA LEU A 2 5.963 7.306 -2.410 1.00 55.02 C ATOM 10 C LEU A 2 6.350 7.791 -1.017 1.00 22.22 C ATOM 11 O LEU A 2 7.069 7.107 -0.288 1.00 3.10 O ATOM 12 CB LEU A 2 6.789 8.041 -3.467 1.00 25.14 C ATOM 13 CG LEU A 2 7.061 7.272 -4.760 1.00 40.44 C ATOM 14 CD1 LEU A 2 7.971 6.083 -4.494 1.00 53.20 C ATOM 15 CD2 LEU A 2 5.755 6.816 -5.394 1.00 32.34 C ATOM 0 HA LEU A 2 6.171 6.238 -2.473 1.00 55.02 H new ATOM 0 HB2 LEU A 2 6.275 8.968 -3.721 1.00 25.14 H new ATOM 0 HB3 LEU A 2 7.746 8.317 -3.024 1.00 25.14 H new ATOM 0 HG LEU A 2 7.566 7.940 -5.457 1.00 40.44 H new ATOM 0 HD11 LEU A 2 8.153 5.548 -5.426 1.00 53.20 H new ATOM 0 HD12 LEU A 2 8.919 6.434 -4.086 1.00 53.20 H new ATOM 0 HD13 LEU A 2 7.494 5.413 -3.779 1.00 53.20 H new ATOM 0 HD21 LEU A 2 5.968 6.270 -6.313 1.00 32.34 H new ATOM 0 HD22 LEU A 2 5.222 6.165 -4.701 1.00 32.34 H new ATOM 0 HD23 LEU A 2 5.138 7.685 -5.623 1.00 32.34 H new ATOM 27 N PHE A 3 5.867 8.974 -0.652 1.00 63.10 N ATOM 28 CA PHE A 3 6.162 9.550 0.655 1.00 61.02 C ATOM 29 C PHE A 3 5.757 8.595 1.774 1.00 42.10 C ATOM 30 O PHE A 3 6.441 8.487 2.791 1.00 44.13 O ATOM 31 CB PHE A 3 5.436 10.887 0.822 1.00 64.40 C ATOM 32 CG PHE A 3 6.292 11.961 1.431 1.00 75.04 C ATOM 33 CD1 PHE A 3 7.505 12.306 0.858 1.00 2.04 C ATOM 34 CD2 PHE A 3 5.882 12.625 2.575 1.00 12.53 C ATOM 35 CE1 PHE A 3 8.294 13.295 1.416 1.00 65.54 C ATOM 36 CE2 PHE A 3 6.666 13.615 3.137 1.00 44.02 C ATOM 37 CZ PHE A 3 7.875 13.949 2.557 1.00 52.10 C ATOM 0 H PHE A 3 5.270 9.552 -1.243 1.00 63.10 H new ATOM 0 HA PHE A 3 7.237 9.718 0.716 1.00 61.02 H new ATOM 0 HB2 PHE A 3 5.083 11.224 -0.153 1.00 64.40 H new ATOM 0 HB3 PHE A 3 4.555 10.738 1.446 1.00 64.40 H new ATOM 0 HD1 PHE A 3 7.838 11.797 -0.034 1.00 2.04 H new ATOM 0 HD2 PHE A 3 4.939 12.366 3.033 1.00 12.53 H new ATOM 0 HE1 PHE A 3 9.237 13.556 0.959 1.00 65.54 H new ATOM 0 HE2 PHE A 3 6.334 14.127 4.028 1.00 44.02 H new ATOM 0 HZ PHE A 3 8.491 14.720 2.996 1.00 52.10 H new ATOM 47 N GLY A 4 4.638 7.904 1.578 1.00 23.24 N ATOM 48 CA GLY A 4 4.160 6.968 2.579 1.00 62.52 C ATOM 49 C GLY A 4 5.008 5.713 2.651 1.00 41.10 C ATOM 50 O GLY A 4 5.021 5.022 3.669 1.00 24.44 O ATOM 0 H GLY A 4 4.054 7.976 0.745 1.00 23.24 H new ATOM 0 HA2 GLY A 4 4.154 7.455 3.554 1.00 62.52 H new ATOM 0 HA3 GLY A 4 3.129 6.694 2.353 1.00 62.52 H new ATOM 54 N VAL A 5 5.717 5.417 1.566 1.00 23.34 N ATOM 55 CA VAL A 5 6.571 4.236 1.510 1.00 4.44 C ATOM 56 C VAL A 5 7.926 4.508 2.155 1.00 63.55 C ATOM 57 O VAL A 5 8.412 3.715 2.963 1.00 73.22 O ATOM 58 CB VAL A 5 6.789 3.770 0.059 1.00 65.21 C ATOM 59 CG1 VAL A 5 7.509 2.430 0.031 1.00 45.21 C ATOM 60 CG2 VAL A 5 5.462 3.686 -0.679 1.00 14.34 C ATOM 0 H VAL A 5 5.717 5.978 0.714 1.00 23.34 H new ATOM 0 HA VAL A 5 6.060 3.448 2.063 1.00 4.44 H new ATOM 0 HB VAL A 5 7.415 4.503 -0.449 1.00 65.21 H new ATOM 0 HG11 VAL A 5 7.654 2.117 -1.003 1.00 45.21 H new ATOM 0 HG12 VAL A 5 8.478 2.527 0.520 1.00 45.21 H new ATOM 0 HG13 VAL A 5 6.911 1.685 0.555 1.00 45.21 H new ATOM 0 HG21 VAL A 5 5.635 3.355 -1.703 1.00 14.34 H new ATOM 0 HG22 VAL A 5 4.809 2.975 -0.173 1.00 14.34 H new ATOM 0 HG23 VAL A 5 4.989 4.668 -0.690 1.00 14.34 H new ATOM 70 N LEU A 6 8.533 5.633 1.792 1.00 32.52 N ATOM 71 CA LEU A 6 9.833 6.010 2.335 1.00 21.13 C ATOM 72 C LEU A 6 9.746 6.250 3.839 1.00 3.11 C ATOM 73 O LEU A 6 10.704 6.006 4.573 1.00 75.02 O ATOM 74 CB LEU A 6 10.355 7.266 1.636 1.00 53.41 C ATOM 75 CG LEU A 6 11.759 7.168 1.040 1.00 44.54 C ATOM 76 CD1 LEU A 6 12.008 8.313 0.069 1.00 21.50 C ATOM 77 CD2 LEU A 6 12.808 7.165 2.142 1.00 31.44 C ATOM 0 H LEU A 6 8.146 6.300 1.124 1.00 32.52 H new ATOM 0 HA LEU A 6 10.526 5.188 2.156 1.00 21.13 H new ATOM 0 HB2 LEU A 6 9.661 7.528 0.838 1.00 53.41 H new ATOM 0 HB3 LEU A 6 10.343 8.088 2.352 1.00 53.41 H new ATOM 0 HG LEU A 6 11.834 6.229 0.491 1.00 44.54 H new ATOM 0 HD11 LEU A 6 13.012 8.227 -0.345 1.00 21.50 H new ATOM 0 HD12 LEU A 6 11.277 8.270 -0.739 1.00 21.50 H new ATOM 0 HD13 LEU A 6 11.913 9.263 0.595 1.00 21.50 H new ATOM 0 HD21 LEU A 6 13.801 7.095 1.699 1.00 31.44 H new ATOM 0 HD22 LEU A 6 12.732 8.087 2.719 1.00 31.44 H new ATOM 0 HD23 LEU A 6 12.643 6.311 2.799 1.00 31.44 H new ATOM 89 N ALA A 7 8.591 6.728 4.291 1.00 25.10 N ATOM 90 CA ALA A 7 8.378 6.997 5.708 1.00 60.24 C ATOM 91 C ALA A 7 8.502 5.721 6.533 1.00 33.23 C ATOM 92 O ALA A 7 8.973 5.748 7.671 1.00 71.35 O ATOM 93 CB ALA A 7 7.015 7.638 5.924 1.00 60.53 C ATOM 0 H ALA A 7 7.789 6.937 3.697 1.00 25.10 H new ATOM 0 HA ALA A 7 9.150 7.690 6.042 1.00 60.24 H new ATOM 0 HB1 ALA A 7 6.869 7.833 6.986 1.00 60.53 H new ATOM 0 HB2 ALA A 7 6.963 8.576 5.372 1.00 60.53 H new ATOM 0 HB3 ALA A 7 6.236 6.964 5.569 1.00 60.53 H new ATOM 99 N LYS A 8 8.075 4.603 5.955 1.00 41.44 N ATOM 100 CA LYS A 8 8.138 3.316 6.636 1.00 62.10 C ATOM 101 C LYS A 8 9.571 2.984 7.040 1.00 20.12 C ATOM 102 O LYS A 8 9.807 2.379 8.086 1.00 3.21 O ATOM 103 CB LYS A 8 7.582 2.211 5.735 1.00 62.01 C ATOM 104 CG LYS A 8 6.385 1.488 6.327 1.00 20.13 C ATOM 105 CD LYS A 8 6.169 0.135 5.669 1.00 11.44 C ATOM 106 CE LYS A 8 5.329 0.257 4.407 1.00 1.51 C ATOM 107 NZ LYS A 8 4.489 -0.951 4.181 1.00 71.01 N ATOM 0 H LYS A 8 7.681 4.563 5.015 1.00 41.44 H new ATOM 0 HA LYS A 8 7.530 3.381 7.538 1.00 62.10 H new ATOM 0 HB2 LYS A 8 7.296 2.645 4.777 1.00 62.01 H new ATOM 0 HB3 LYS A 8 8.371 1.486 5.534 1.00 62.01 H new ATOM 0 HG2 LYS A 8 6.534 1.353 7.398 1.00 20.13 H new ATOM 0 HG3 LYS A 8 5.492 2.100 6.204 1.00 20.13 H new ATOM 0 HD2 LYS A 8 7.133 -0.310 5.424 1.00 11.44 H new ATOM 0 HD3 LYS A 8 5.677 -0.538 6.371 1.00 11.44 H new ATOM 0 HE2 LYS A 8 4.689 1.136 4.481 1.00 1.51 H new ATOM 0 HE3 LYS A 8 5.983 0.410 3.549 1.00 1.51 H new ATOM 0 HZ1 LYS A 8 3.932 -0.829 3.311 1.00 71.01 H new ATOM 0 HZ2 LYS A 8 5.101 -1.786 4.085 1.00 71.01 H new ATOM 0 HZ3 LYS A 8 3.847 -1.083 4.988 1.00 71.01 H new ATOM 121 N VAL A 9 10.525 3.385 6.205 1.00 33.53 N ATOM 122 CA VAL A 9 11.935 3.132 6.477 1.00 34.32 C ATOM 123 C VAL A 9 12.396 3.877 7.725 1.00 50.15 C ATOM 124 O VAL A 9 13.124 3.331 8.553 1.00 61.14 O ATOM 125 CB VAL A 9 12.819 3.548 5.287 1.00 2.21 C ATOM 126 CG1 VAL A 9 14.256 3.102 5.508 1.00 64.42 C ATOM 127 CG2 VAL A 9 12.268 2.978 3.989 1.00 63.40 C ATOM 0 H VAL A 9 10.347 3.886 5.335 1.00 33.53 H new ATOM 0 HA VAL A 9 12.039 2.059 6.639 1.00 34.32 H new ATOM 0 HB VAL A 9 12.809 4.635 5.212 1.00 2.21 H new ATOM 0 HG11 VAL A 9 14.866 3.405 4.657 1.00 64.42 H new ATOM 0 HG12 VAL A 9 14.645 3.564 6.416 1.00 64.42 H new ATOM 0 HG13 VAL A 9 14.289 2.017 5.610 1.00 64.42 H new ATOM 0 HG21 VAL A 9 12.905 3.282 3.159 1.00 63.40 H new ATOM 0 HG22 VAL A 9 12.246 1.890 4.050 1.00 63.40 H new ATOM 0 HG23 VAL A 9 11.257 3.353 3.827 1.00 63.40 H new ATOM 137 N ALA A 10 11.967 5.128 7.852 1.00 14.32 N ATOM 138 CA ALA A 10 12.333 5.949 9.000 1.00 64.51 C ATOM 139 C ALA A 10 11.849 5.319 10.302 1.00 55.34 C ATOM 140 O ALA A 10 12.578 5.280 11.292 1.00 33.51 O ATOM 141 CB ALA A 10 11.768 7.353 8.847 1.00 32.35 C ATOM 0 H ALA A 10 11.365 5.596 7.174 1.00 14.32 H new ATOM 0 HA ALA A 10 13.421 6.010 9.040 1.00 64.51 H new ATOM 0 HB1 ALA A 10 12.049 7.955 9.711 1.00 32.35 H new ATOM 0 HB2 ALA A 10 12.168 7.809 7.942 1.00 32.35 H new ATOM 0 HB3 ALA A 10 10.681 7.302 8.778 1.00 32.35 H new ATOM 147 N ALA A 11 10.613 4.829 10.292 1.00 1.45 N ATOM 148 CA ALA A 11 10.032 4.201 11.472 1.00 12.02 C ATOM 149 C ALA A 11 10.515 2.762 11.622 1.00 14.41 C ATOM 150 O ALA A 11 10.283 2.123 12.649 1.00 71.12 O ATOM 151 CB ALA A 11 8.513 4.245 11.399 1.00 13.12 C ATOM 0 H ALA A 11 9.996 4.855 9.480 1.00 1.45 H new ATOM 0 HA ALA A 11 10.359 4.760 12.349 1.00 12.02 H new ATOM 0 HB1 ALA A 11 8.092 3.773 12.287 1.00 13.12 H new ATOM 0 HB2 ALA A 11 8.181 5.282 11.348 1.00 13.12 H new ATOM 0 HB3 ALA A 11 8.176 3.712 10.510 1.00 13.12 H new ATOM 157 N HIS A 12 11.186 2.258 10.592 1.00 43.01 N ATOM 158 CA HIS A 12 11.702 0.894 10.610 1.00 72.45 C ATOM 159 C HIS A 12 13.083 0.826 9.964 1.00 14.20 C ATOM 160 O HIS A 12 13.194 0.257 8.896 1.00 41.23 O ATOM 161 CB HIS A 12 10.740 -0.047 9.883 1.00 51.10 C ATOM 162 CG HIS A 12 10.940 -1.491 10.227 1.00 15.23 C ATOM 163 ND1 HIS A 12 10.179 -2.506 9.686 1.00 44.33 N ATOM 164 CD2 HIS A 12 11.821 -2.088 11.063 1.00 42.11 C ATOM 165 CE1 HIS A 12 10.584 -3.665 10.174 1.00 14.55 C ATOM 166 NE2 HIS A 12 11.579 -3.439 11.012 1.00 3.34 N ATOM 0 H HIS A 12 11.385 2.773 9.735 1.00 43.01 H new ATOM 0 HA HIS A 12 11.791 0.580 11.650 1.00 72.45 H new ATOM 0 HB2 HIS A 12 9.716 0.237 10.124 1.00 51.10 H new ATOM 0 HB3 HIS A 12 10.862 0.082 8.808 1.00 51.10 H new ATOM 0 HD2 HIS A 12 12.574 -1.594 11.659 1.00 42.11 H new ATOM 0 HE1 HIS A 12 10.171 -4.633 9.929 1.00 14.55 H new ATOM 0 HE2 HIS A 12 12.086 -4.152 11.536 1.00 3.34 H new