USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=1 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 HE2:sc= -0.237 K(o=-0.24,f=-2) USER MOD ----------------------------------------------------------------- ATOM 8 N LEU A 2 5.227 1.363 -2.266 1.00 72.41 N ATOM 9 CA LEU A 2 6.007 2.578 -2.059 1.00 34.11 C ATOM 10 C LEU A 2 5.419 3.416 -0.928 1.00 31.32 C ATOM 11 O LEU A 2 6.132 4.167 -0.262 1.00 63.50 O ATOM 12 CB LEU A 2 6.056 3.402 -3.347 1.00 35.22 C ATOM 13 CG LEU A 2 7.448 3.673 -3.918 1.00 31.13 C ATOM 14 CD1 LEU A 2 7.977 2.444 -4.642 1.00 15.35 C ATOM 15 CD2 LEU A 2 7.416 4.873 -4.853 1.00 25.10 C ATOM 0 HA LEU A 2 7.020 2.287 -1.782 1.00 34.11 H new ATOM 0 HB2 LEU A 2 5.468 2.887 -4.107 1.00 35.22 H new ATOM 0 HB3 LEU A 2 5.569 4.359 -3.161 1.00 35.22 H new ATOM 0 HG LEU A 2 8.121 3.900 -3.091 1.00 31.13 H new ATOM 0 HD11 LEU A 2 8.969 2.656 -5.042 1.00 15.35 H new ATOM 0 HD12 LEU A 2 8.038 1.609 -3.944 1.00 15.35 H new ATOM 0 HD13 LEU A 2 7.304 2.186 -5.460 1.00 15.35 H new ATOM 0 HD21 LEU A 2 8.415 5.051 -5.250 1.00 25.10 H new ATOM 0 HD22 LEU A 2 6.729 4.675 -5.675 1.00 25.10 H new ATOM 0 HD23 LEU A 2 7.081 5.753 -4.304 1.00 25.10 H new ATOM 27 N PHE A 3 4.114 3.281 -0.715 1.00 22.44 N ATOM 28 CA PHE A 3 3.430 4.024 0.337 1.00 4.11 C ATOM 29 C PHE A 3 4.109 3.806 1.686 1.00 33.05 C ATOM 30 O PHE A 3 4.498 4.760 2.359 1.00 33.54 O ATOM 31 CB PHE A 3 1.962 3.602 0.417 1.00 20.45 C ATOM 32 CG PHE A 3 1.013 4.757 0.557 1.00 55.02 C ATOM 33 CD1 PHE A 3 1.024 5.795 -0.361 1.00 63.00 C ATOM 34 CD2 PHE A 3 0.108 4.805 1.605 1.00 0.13 C ATOM 35 CE1 PHE A 3 0.152 6.860 -0.235 1.00 22.34 C ATOM 36 CE2 PHE A 3 -0.767 5.867 1.737 1.00 41.13 C ATOM 37 CZ PHE A 3 -0.745 6.895 0.815 1.00 53.22 C ATOM 0 H PHE A 3 3.509 2.664 -1.257 1.00 22.44 H new ATOM 0 HA PHE A 3 3.482 5.085 0.091 1.00 4.11 H new ATOM 0 HB2 PHE A 3 1.705 3.038 -0.480 1.00 20.45 H new ATOM 0 HB3 PHE A 3 1.831 2.930 1.265 1.00 20.45 H new ATOM 0 HD1 PHE A 3 1.722 5.772 -1.185 1.00 63.00 H new ATOM 0 HD2 PHE A 3 0.086 4.003 2.328 1.00 0.13 H new ATOM 0 HE1 PHE A 3 0.172 7.664 -0.956 1.00 22.34 H new ATOM 0 HE2 PHE A 3 -1.466 5.893 2.560 1.00 41.13 H new ATOM 0 HZ PHE A 3 -1.428 7.725 0.915 1.00 53.22 H new ATOM 47 N GLY A 4 4.246 2.542 2.076 1.00 62.03 N ATOM 48 CA GLY A 4 4.877 2.220 3.343 1.00 54.43 C ATOM 49 C GLY A 4 6.283 2.775 3.448 1.00 64.14 C ATOM 50 O GLY A 4 6.810 2.947 4.547 1.00 43.32 O ATOM 0 H GLY A 4 3.931 1.735 1.537 1.00 62.03 H new ATOM 0 HA2 GLY A 4 4.271 2.616 4.158 1.00 54.43 H new ATOM 0 HA3 GLY A 4 4.907 1.137 3.466 1.00 54.43 H new ATOM 54 N VAL A 5 6.895 3.054 2.301 1.00 70.12 N ATOM 55 CA VAL A 5 8.250 3.592 2.268 1.00 32.50 C ATOM 56 C VAL A 5 8.238 5.115 2.317 1.00 12.24 C ATOM 57 O VAL A 5 9.201 5.741 2.763 1.00 31.31 O ATOM 58 CB VAL A 5 9.004 3.136 1.005 1.00 61.32 C ATOM 59 CG1 VAL A 5 10.470 3.534 1.085 1.00 51.31 C ATOM 60 CG2 VAL A 5 8.861 1.634 0.812 1.00 23.55 C ATOM 0 H VAL A 5 6.474 2.916 1.382 1.00 70.12 H new ATOM 0 HA VAL A 5 8.765 3.207 3.148 1.00 32.50 H new ATOM 0 HB VAL A 5 8.564 3.634 0.141 1.00 61.32 H new ATOM 0 HG11 VAL A 5 10.986 3.203 0.184 1.00 51.31 H new ATOM 0 HG12 VAL A 5 10.549 4.618 1.171 1.00 51.31 H new ATOM 0 HG13 VAL A 5 10.927 3.066 1.957 1.00 51.31 H new ATOM 0 HG21 VAL A 5 9.400 1.329 -0.085 1.00 23.55 H new ATOM 0 HG22 VAL A 5 9.274 1.115 1.677 1.00 23.55 H new ATOM 0 HG23 VAL A 5 7.806 1.380 0.706 1.00 23.55 H new ATOM 70 N LEU A 6 7.141 5.708 1.857 1.00 25.24 N ATOM 71 CA LEU A 6 7.003 7.160 1.849 1.00 34.13 C ATOM 72 C LEU A 6 7.259 7.739 3.237 1.00 53.21 C ATOM 73 O LEU A 6 8.034 8.682 3.393 1.00 14.33 O ATOM 74 CB LEU A 6 5.605 7.556 1.369 1.00 63.31 C ATOM 75 CG LEU A 6 5.547 8.648 0.300 1.00 23.03 C ATOM 76 CD1 LEU A 6 4.119 8.849 -0.180 1.00 54.32 C ATOM 77 CD2 LEU A 6 6.120 9.951 0.838 1.00 13.33 C ATOM 0 H LEU A 6 6.335 5.206 1.485 1.00 25.24 H new ATOM 0 HA LEU A 6 7.746 7.567 1.163 1.00 34.13 H new ATOM 0 HB2 LEU A 6 5.111 6.666 0.978 1.00 63.31 H new ATOM 0 HB3 LEU A 6 5.027 7.888 2.231 1.00 63.31 H new ATOM 0 HG LEU A 6 6.152 8.332 -0.549 1.00 23.03 H new ATOM 0 HD11 LEU A 6 4.097 9.630 -0.940 1.00 54.32 H new ATOM 0 HD12 LEU A 6 3.744 7.918 -0.605 1.00 54.32 H new ATOM 0 HD13 LEU A 6 3.491 9.144 0.661 1.00 54.32 H new ATOM 0 HD21 LEU A 6 6.071 10.717 0.064 1.00 13.33 H new ATOM 0 HD22 LEU A 6 5.542 10.273 1.704 1.00 13.33 H new ATOM 0 HD23 LEU A 6 7.159 9.798 1.132 1.00 13.33 H new ATOM 89 N ALA A 7 6.604 7.167 4.242 1.00 71.54 N ATOM 90 CA ALA A 7 6.764 7.623 5.617 1.00 51.04 C ATOM 91 C ALA A 7 8.149 7.277 6.152 1.00 20.23 C ATOM 92 O ALA A 7 8.680 7.967 7.023 1.00 32.42 O ATOM 93 CB ALA A 7 5.686 7.016 6.503 1.00 43.31 C ATOM 0 H ALA A 7 5.957 6.386 4.129 1.00 71.54 H new ATOM 0 HA ALA A 7 6.660 8.708 5.629 1.00 51.04 H new ATOM 0 HB1 ALA A 7 5.818 7.365 7.527 1.00 43.31 H new ATOM 0 HB2 ALA A 7 4.704 7.318 6.140 1.00 43.31 H new ATOM 0 HB3 ALA A 7 5.763 5.929 6.477 1.00 43.31 H new ATOM 99 N LYS A 8 8.730 6.204 5.627 1.00 22.40 N ATOM 100 CA LYS A 8 10.054 5.765 6.051 1.00 4.14 C ATOM 101 C LYS A 8 11.086 6.869 5.842 1.00 61.11 C ATOM 102 O LYS A 8 12.064 6.967 6.583 1.00 63.11 O ATOM 103 CB LYS A 8 10.470 4.511 5.280 1.00 23.50 C ATOM 104 CG LYS A 8 10.738 3.310 6.171 1.00 72.43 C ATOM 105 CD LYS A 8 12.004 3.494 6.990 1.00 10.11 C ATOM 106 CE LYS A 8 12.859 2.236 6.986 1.00 12.11 C ATOM 107 NZ LYS A 8 13.266 1.838 8.362 1.00 20.21 N ATOM 0 H LYS A 8 8.304 5.622 4.906 1.00 22.40 H new ATOM 0 HA LYS A 8 10.008 5.531 7.115 1.00 4.14 H new ATOM 0 HB2 LYS A 8 9.686 4.256 4.567 1.00 23.50 H new ATOM 0 HB3 LYS A 8 11.367 4.731 4.702 1.00 23.50 H new ATOM 0 HG2 LYS A 8 9.891 3.155 6.839 1.00 72.43 H new ATOM 0 HG3 LYS A 8 10.828 2.414 5.557 1.00 72.43 H new ATOM 0 HD2 LYS A 8 12.580 4.328 6.589 1.00 10.11 H new ATOM 0 HD3 LYS A 8 11.741 3.753 8.016 1.00 10.11 H new ATOM 0 HE2 LYS A 8 12.304 1.421 6.521 1.00 12.11 H new ATOM 0 HE3 LYS A 8 13.748 2.403 6.378 1.00 12.11 H new ATOM 0 HZ1 LYS A 8 13.847 0.977 8.317 1.00 20.21 H new ATOM 0 HZ2 LYS A 8 13.817 2.605 8.797 1.00 20.21 H new ATOM 0 HZ3 LYS A 8 12.418 1.654 8.935 1.00 20.21 H new ATOM 121 N VAL A 9 10.861 7.699 4.829 1.00 54.05 N ATOM 122 CA VAL A 9 11.769 8.798 4.523 1.00 23.44 C ATOM 123 C VAL A 9 11.885 9.758 5.701 1.00 11.54 C ATOM 124 O VAL A 9 12.977 10.213 6.040 1.00 63.11 O ATOM 125 CB VAL A 9 11.306 9.580 3.280 1.00 2.33 C ATOM 126 CG1 VAL A 9 12.361 10.594 2.864 1.00 40.02 C ATOM 127 CG2 VAL A 9 10.991 8.627 2.138 1.00 70.32 C ATOM 0 H VAL A 9 10.057 7.631 4.205 1.00 54.05 H new ATOM 0 HA VAL A 9 12.745 8.356 4.321 1.00 23.44 H new ATOM 0 HB VAL A 9 10.395 10.122 3.532 1.00 2.33 H new ATOM 0 HG11 VAL A 9 12.017 11.137 1.984 1.00 40.02 H new ATOM 0 HG12 VAL A 9 12.532 11.296 3.680 1.00 40.02 H new ATOM 0 HG13 VAL A 9 13.291 10.076 2.630 1.00 40.02 H new ATOM 0 HG21 VAL A 9 10.665 9.197 1.268 1.00 70.32 H new ATOM 0 HG22 VAL A 9 11.884 8.056 1.884 1.00 70.32 H new ATOM 0 HG23 VAL A 9 10.198 7.944 2.442 1.00 70.32 H new ATOM 137 N ALA A 10 10.750 10.063 6.323 1.00 44.32 N ATOM 138 CA ALA A 10 10.724 10.968 7.465 1.00 4.31 C ATOM 139 C ALA A 10 11.315 10.305 8.705 1.00 44.15 C ATOM 140 O ALA A 10 11.808 10.982 9.607 1.00 64.44 O ATOM 141 CB ALA A 10 9.301 11.431 7.740 1.00 62.04 C ATOM 0 H ALA A 10 9.837 9.696 6.055 1.00 44.32 H new ATOM 0 HA ALA A 10 11.336 11.836 7.222 1.00 4.31 H new ATOM 0 HB1 ALA A 10 9.297 12.106 8.596 1.00 62.04 H new ATOM 0 HB2 ALA A 10 8.912 11.952 6.865 1.00 62.04 H new ATOM 0 HB3 ALA A 10 8.673 10.567 7.957 1.00 62.04 H new ATOM 147 N ALA A 11 11.262 8.978 8.742 1.00 33.32 N ATOM 148 CA ALA A 11 11.793 8.223 9.871 1.00 41.44 C ATOM 149 C ALA A 11 13.284 7.955 9.698 1.00 22.10 C ATOM 150 O ALA A 11 13.986 7.649 10.663 1.00 71.13 O ATOM 151 CB ALA A 11 11.035 6.915 10.035 1.00 74.45 C ATOM 0 H ALA A 11 10.857 8.403 8.003 1.00 33.32 H new ATOM 0 HA ALA A 11 11.660 8.822 10.772 1.00 41.44 H new ATOM 0 HB1 ALA A 11 11.442 6.362 10.881 1.00 74.45 H new ATOM 0 HB2 ALA A 11 9.980 7.125 10.213 1.00 74.45 H new ATOM 0 HB3 ALA A 11 11.138 6.319 9.129 1.00 74.45 H new ATOM 157 N HIS A 12 13.763 8.071 8.463 1.00 33.52 N ATOM 158 CA HIS A 12 15.172 7.840 8.165 1.00 73.14 C ATOM 159 C HIS A 12 15.727 8.947 7.274 1.00 55.23 C ATOM 160 O HIS A 12 16.175 8.643 6.186 1.00 43.34 O ATOM 161 CB HIS A 12 15.355 6.483 7.485 1.00 22.42 C ATOM 162 CG HIS A 12 16.751 5.947 7.584 1.00 54.34 C ATOM 163 ND1 HIS A 12 17.868 6.701 7.293 1.00 40.11 N ATOM 164 CD2 HIS A 12 17.207 4.725 7.945 1.00 55.12 C ATOM 165 CE1 HIS A 12 18.951 5.965 7.469 1.00 11.24 C ATOM 166 NE2 HIS A 12 18.577 4.762 7.865 1.00 31.14 N ATOM 0 H HIS A 12 13.196 8.323 7.653 1.00 33.52 H new ATOM 0 HA HIS A 12 15.723 7.844 9.106 1.00 73.14 H new ATOM 0 HB2 HIS A 12 14.667 5.766 7.932 1.00 22.42 H new ATOM 0 HB3 HIS A 12 15.083 6.573 6.433 1.00 22.42 H new ATOM 0 HD1 HIS A 12 17.860 7.675 6.989 1.00 40.11 H new ATOM 0 HD2 HIS A 12 16.605 3.878 8.241 1.00 55.12 H new ATOM 0 HE1 HIS A 12 19.969 6.292 7.315 1.00 11.24 H new