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 X(o=0,f=-0.025) USER MOD ----------------------------------------------------------------- ATOM 8 N LEU A 2 4.255 7.283 -2.283 1.00 34.41 N ATOM 9 CA LEU A 2 5.632 7.749 -2.161 1.00 35.11 C ATOM 10 C LEU A 2 5.836 8.508 -0.854 1.00 15.03 C ATOM 11 O LEU A 2 6.964 8.680 -0.393 1.00 22.52 O ATOM 12 CB LEU A 2 5.994 8.645 -3.346 1.00 43.03 C ATOM 13 CG LEU A 2 7.031 8.083 -4.320 1.00 10.21 C ATOM 14 CD1 LEU A 2 6.371 7.685 -5.631 1.00 42.10 C ATOM 15 CD2 LEU A 2 8.138 9.098 -4.564 1.00 41.23 C ATOM 0 HA LEU A 2 6.286 6.877 -2.159 1.00 35.11 H new ATOM 0 HB2 LEU A 2 5.083 8.863 -3.903 1.00 43.03 H new ATOM 0 HB3 LEU A 2 6.365 9.594 -2.958 1.00 43.03 H new ATOM 0 HG LEU A 2 7.474 7.192 -3.875 1.00 10.21 H new ATOM 0 HD11 LEU A 2 7.124 7.287 -6.311 1.00 42.10 H new ATOM 0 HD12 LEU A 2 5.615 6.923 -5.441 1.00 42.10 H new ATOM 0 HD13 LEU A 2 5.900 8.559 -6.081 1.00 42.10 H new ATOM 0 HD21 LEU A 2 8.867 8.681 -5.259 1.00 41.23 H new ATOM 0 HD22 LEU A 2 7.711 10.007 -4.987 1.00 41.23 H new ATOM 0 HD23 LEU A 2 8.630 9.334 -3.620 1.00 41.23 H new ATOM 27 N PHE A 3 4.736 8.959 -0.260 1.00 13.13 N ATOM 28 CA PHE A 3 4.793 9.699 0.996 1.00 64.03 C ATOM 29 C PHE A 3 4.640 8.760 2.188 1.00 32.42 C ATOM 30 O PHE A 3 5.199 8.999 3.258 1.00 52.55 O ATOM 31 CB PHE A 3 3.701 10.770 1.032 1.00 63.03 C ATOM 32 CG PHE A 3 3.225 11.094 2.419 1.00 74.32 C ATOM 33 CD1 PHE A 3 3.844 12.083 3.165 1.00 51.40 C ATOM 34 CD2 PHE A 3 2.157 10.409 2.976 1.00 21.33 C ATOM 35 CE1 PHE A 3 3.408 12.383 4.442 1.00 73.42 C ATOM 36 CE2 PHE A 3 1.716 10.704 4.253 1.00 62.24 C ATOM 37 CZ PHE A 3 2.342 11.693 4.986 1.00 72.21 C ATOM 0 H PHE A 3 3.794 8.825 -0.628 1.00 13.13 H new ATOM 0 HA PHE A 3 5.768 10.182 1.060 1.00 64.03 H new ATOM 0 HB2 PHE A 3 4.079 11.679 0.565 1.00 63.03 H new ATOM 0 HB3 PHE A 3 2.853 10.434 0.435 1.00 63.03 H new ATOM 0 HD1 PHE A 3 4.677 12.626 2.744 1.00 51.40 H new ATOM 0 HD2 PHE A 3 1.663 9.636 2.406 1.00 21.33 H new ATOM 0 HE1 PHE A 3 3.900 13.156 5.014 1.00 73.42 H new ATOM 0 HE2 PHE A 3 0.883 10.162 4.676 1.00 62.24 H new ATOM 0 HZ PHE A 3 1.999 11.927 5.983 1.00 72.21 H new ATOM 47 N GLY A 4 3.876 7.688 1.996 1.00 43.04 N ATOM 48 CA GLY A 4 3.661 6.729 3.063 1.00 25.31 C ATOM 49 C GLY A 4 4.742 5.667 3.114 1.00 30.24 C ATOM 50 O GLY A 4 4.906 4.986 4.127 1.00 72.32 O ATOM 0 H GLY A 4 3.402 7.467 1.120 1.00 43.04 H new ATOM 0 HA2 GLY A 4 3.626 7.254 4.018 1.00 25.31 H new ATOM 0 HA3 GLY A 4 2.691 6.250 2.927 1.00 25.31 H new ATOM 54 N VAL A 5 5.481 5.523 2.019 1.00 41.31 N ATOM 55 CA VAL A 5 6.551 4.536 1.943 1.00 43.04 C ATOM 56 C VAL A 5 7.880 5.130 2.396 1.00 42.13 C ATOM 57 O VAL A 5 8.689 4.455 3.034 1.00 1.32 O ATOM 58 CB VAL A 5 6.708 3.987 0.512 1.00 50.41 C ATOM 59 CG1 VAL A 5 7.862 2.999 0.442 1.00 3.42 C ATOM 60 CG2 VAL A 5 5.413 3.341 0.045 1.00 33.51 C ATOM 0 H VAL A 5 5.358 6.078 1.172 1.00 41.31 H new ATOM 0 HA VAL A 5 6.275 3.719 2.610 1.00 43.04 H new ATOM 0 HB VAL A 5 6.934 4.819 -0.155 1.00 50.41 H new ATOM 0 HG11 VAL A 5 7.957 2.622 -0.576 1.00 3.42 H new ATOM 0 HG12 VAL A 5 8.787 3.498 0.732 1.00 3.42 H new ATOM 0 HG13 VAL A 5 7.671 2.167 1.120 1.00 3.42 H new ATOM 0 HG21 VAL A 5 5.542 2.959 -0.968 1.00 33.51 H new ATOM 0 HG22 VAL A 5 5.155 2.519 0.713 1.00 33.51 H new ATOM 0 HG23 VAL A 5 4.613 4.081 0.054 1.00 33.51 H new ATOM 70 N LEU A 6 8.100 6.397 2.062 1.00 12.02 N ATOM 71 CA LEU A 6 9.332 7.084 2.435 1.00 35.03 C ATOM 72 C LEU A 6 9.590 6.962 3.934 1.00 44.44 C ATOM 73 O LEU A 6 10.739 6.911 4.373 1.00 72.42 O ATOM 74 CB LEU A 6 9.257 8.559 2.037 1.00 13.02 C ATOM 75 CG LEU A 6 10.461 9.110 1.272 1.00 74.52 C ATOM 76 CD1 LEU A 6 10.260 10.582 0.949 1.00 40.10 C ATOM 77 CD2 LEU A 6 11.739 8.906 2.071 1.00 3.33 C ATOM 0 H LEU A 6 7.441 6.969 1.534 1.00 12.02 H new ATOM 0 HA LEU A 6 10.158 6.612 1.903 1.00 35.03 H new ATOM 0 HB2 LEU A 6 8.366 8.705 1.426 1.00 13.02 H new ATOM 0 HB3 LEU A 6 9.124 9.152 2.942 1.00 13.02 H new ATOM 0 HG LEU A 6 10.553 8.563 0.334 1.00 74.52 H new ATOM 0 HD11 LEU A 6 11.127 10.957 0.405 1.00 40.10 H new ATOM 0 HD12 LEU A 6 9.367 10.701 0.336 1.00 40.10 H new ATOM 0 HD13 LEU A 6 10.142 11.145 1.875 1.00 40.10 H new ATOM 0 HD21 LEU A 6 12.585 9.304 1.511 1.00 3.33 H new ATOM 0 HD22 LEU A 6 11.658 9.426 3.026 1.00 3.33 H new ATOM 0 HD23 LEU A 6 11.890 7.841 2.250 1.00 3.33 H new ATOM 89 N ALA A 7 8.515 6.915 4.713 1.00 52.32 N ATOM 90 CA ALA A 7 8.626 6.795 6.161 1.00 15.32 C ATOM 91 C ALA A 7 9.131 5.413 6.561 1.00 50.15 C ATOM 92 O ALA A 7 9.859 5.266 7.543 1.00 54.42 O ATOM 93 CB ALA A 7 7.283 7.079 6.818 1.00 32.54 C ATOM 0 H ALA A 7 7.557 6.958 4.365 1.00 52.32 H new ATOM 0 HA ALA A 7 9.351 7.532 6.507 1.00 15.32 H new ATOM 0 HB1 ALA A 7 7.380 6.986 7.900 1.00 32.54 H new ATOM 0 HB2 ALA A 7 6.962 8.090 6.568 1.00 32.54 H new ATOM 0 HB3 ALA A 7 6.543 6.364 6.457 1.00 32.54 H new ATOM 99 N LYS A 8 8.740 4.401 5.793 1.00 4.13 N ATOM 100 CA LYS A 8 9.154 3.030 6.066 1.00 71.31 C ATOM 101 C LYS A 8 10.675 2.910 6.068 1.00 54.10 C ATOM 102 O LYS A 8 11.239 2.060 6.756 1.00 65.42 O ATOM 103 CB LYS A 8 8.558 2.079 5.025 1.00 44.12 C ATOM 104 CG LYS A 8 7.661 1.009 5.621 1.00 14.13 C ATOM 105 CD LYS A 8 8.460 -0.011 6.415 1.00 51.22 C ATOM 106 CE LYS A 8 7.636 -1.253 6.716 1.00 73.24 C ATOM 107 NZ LYS A 8 7.896 -1.773 8.087 1.00 53.22 N ATOM 0 H LYS A 8 8.137 4.505 4.977 1.00 4.13 H new ATOM 0 HA LYS A 8 8.785 2.756 7.054 1.00 71.31 H new ATOM 0 HB2 LYS A 8 7.986 2.659 4.301 1.00 44.12 H new ATOM 0 HB3 LYS A 8 9.369 1.598 4.478 1.00 44.12 H new ATOM 0 HG2 LYS A 8 6.919 1.475 6.269 1.00 14.13 H new ATOM 0 HG3 LYS A 8 7.116 0.504 4.823 1.00 14.13 H new ATOM 0 HD2 LYS A 8 9.352 -0.292 5.855 1.00 51.22 H new ATOM 0 HD3 LYS A 8 8.798 0.438 7.349 1.00 51.22 H new ATOM 0 HE2 LYS A 8 6.576 -1.020 6.611 1.00 73.24 H new ATOM 0 HE3 LYS A 8 7.866 -2.027 5.984 1.00 73.24 H new ATOM 0 HZ1 LYS A 8 7.315 -2.620 8.253 1.00 53.22 H new ATOM 0 HZ2 LYS A 8 8.902 -2.020 8.180 1.00 53.22 H new ATOM 0 HZ3 LYS A 8 7.652 -1.043 8.787 1.00 53.22 H new ATOM 121 N VAL A 9 11.332 3.769 5.295 1.00 63.40 N ATOM 122 CA VAL A 9 12.788 3.761 5.210 1.00 72.31 C ATOM 123 C VAL A 9 13.418 4.158 6.540 1.00 41.41 C ATOM 124 O VAL A 9 14.397 3.556 6.979 1.00 32.54 O ATOM 125 CB VAL A 9 13.291 4.715 4.110 1.00 31.43 C ATOM 126 CG1 VAL A 9 14.789 4.550 3.905 1.00 40.11 C ATOM 127 CG2 VAL A 9 12.537 4.474 2.811 1.00 12.32 C ATOM 0 H VAL A 9 10.880 4.479 4.719 1.00 63.40 H new ATOM 0 HA VAL A 9 13.085 2.742 4.961 1.00 72.31 H new ATOM 0 HB VAL A 9 13.103 5.740 4.428 1.00 31.43 H new ATOM 0 HG11 VAL A 9 15.127 5.232 3.124 1.00 40.11 H new ATOM 0 HG12 VAL A 9 15.311 4.776 4.835 1.00 40.11 H new ATOM 0 HG13 VAL A 9 15.005 3.524 3.609 1.00 40.11 H new ATOM 0 HG21 VAL A 9 12.905 5.156 2.045 1.00 12.32 H new ATOM 0 HG22 VAL A 9 12.692 3.445 2.486 1.00 12.32 H new ATOM 0 HG23 VAL A 9 11.473 4.647 2.970 1.00 12.32 H new ATOM 137 N ALA A 10 12.850 5.177 7.177 1.00 50.35 N ATOM 138 CA ALA A 10 13.355 5.654 8.458 1.00 14.31 C ATOM 139 C ALA A 10 13.168 4.603 9.547 1.00 4.10 C ATOM 140 O ALA A 10 13.877 4.606 10.553 1.00 20.21 O ATOM 141 CB ALA A 10 12.661 6.951 8.849 1.00 33.30 C ATOM 0 H ALA A 10 12.040 5.688 6.826 1.00 50.35 H new ATOM 0 HA ALA A 10 14.423 5.844 8.352 1.00 14.31 H new ATOM 0 HB1 ALA A 10 13.048 7.296 9.808 1.00 33.30 H new ATOM 0 HB2 ALA A 10 12.850 7.708 8.088 1.00 33.30 H new ATOM 0 HB3 ALA A 10 11.588 6.779 8.932 1.00 33.30 H new ATOM 147 N ALA A 11 12.210 3.706 9.339 1.00 22.03 N ATOM 148 CA ALA A 11 11.932 2.648 10.303 1.00 0.40 C ATOM 149 C ALA A 11 12.832 1.440 10.067 1.00 1.22 C ATOM 150 O ALA A 11 12.763 0.450 10.796 1.00 12.01 O ATOM 151 CB ALA A 11 10.468 2.240 10.231 1.00 50.41 C ATOM 0 H ALA A 11 11.613 3.691 8.512 1.00 22.03 H new ATOM 0 HA ALA A 11 12.141 3.035 11.300 1.00 0.40 H new ATOM 0 HB1 ALA A 11 10.275 1.449 10.956 1.00 50.41 H new ATOM 0 HB2 ALA A 11 9.839 3.101 10.456 1.00 50.41 H new ATOM 0 HB3 ALA A 11 10.240 1.877 9.229 1.00 50.41 H new ATOM 157 N HIS A 12 13.676 1.528 9.044 1.00 22.40 N ATOM 158 CA HIS A 12 14.590 0.441 8.712 1.00 24.42 C ATOM 159 C HIS A 12 15.995 0.974 8.446 1.00 11.01 C ATOM 160 O HIS A 12 16.449 0.871 7.323 1.00 22.44 O ATOM 161 CB HIS A 12 14.083 -0.326 7.490 1.00 2.42 C ATOM 162 CG HIS A 12 14.584 -1.735 7.417 1.00 74.31 C ATOM 163 ND1 HIS A 12 14.242 -2.704 8.337 1.00 74.14 N ATOM 164 CD2 HIS A 12 15.404 -2.338 6.525 1.00 71.31 C ATOM 165 CE1 HIS A 12 14.831 -3.842 8.015 1.00 43.54 C ATOM 166 NE2 HIS A 12 15.542 -3.647 6.919 1.00 42.44 N ATOM 0 H HIS A 12 13.746 2.340 8.431 1.00 22.40 H new ATOM 0 HA HIS A 12 14.633 -0.237 9.564 1.00 24.42 H new ATOM 0 HB2 HIS A 12 12.993 -0.337 7.505 1.00 2.42 H new ATOM 0 HB3 HIS A 12 14.384 0.205 6.587 1.00 2.42 H new ATOM 0 HD2 HIS A 12 15.864 -1.876 5.664 1.00 71.31 H new ATOM 0 HE1 HIS A 12 14.746 -4.773 8.556 1.00 43.54 H new ATOM 0 HE2 HIS A 12 16.103 -4.354 6.443 1.00 42.44 H new