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= -0.407 K(o=-0.41,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 8 N LEU A 2 2.755 6.085 -1.122 1.00 60.44 N ATOM 9 CA LEU A 2 4.144 6.530 -1.147 1.00 51.23 C ATOM 10 C LEU A 2 4.575 7.044 0.222 1.00 5.34 C ATOM 11 O LEU A 2 5.734 6.901 0.614 1.00 32.23 O ATOM 12 CB LEU A 2 4.330 7.626 -2.198 1.00 13.31 C ATOM 13 CG LEU A 2 5.251 7.284 -3.369 1.00 51.04 C ATOM 14 CD1 LEU A 2 4.821 8.031 -4.622 1.00 40.14 C ATOM 15 CD2 LEU A 2 6.697 7.608 -3.023 1.00 71.50 C ATOM 0 HA LEU A 2 4.769 5.676 -1.407 1.00 51.23 H new ATOM 0 HB2 LEU A 2 3.350 7.889 -2.597 1.00 13.31 H new ATOM 0 HB3 LEU A 2 4.721 8.514 -1.702 1.00 13.31 H new ATOM 0 HG LEU A 2 5.176 6.214 -3.564 1.00 51.04 H new ATOM 0 HD11 LEU A 2 5.488 7.775 -5.445 1.00 40.14 H new ATOM 0 HD12 LEU A 2 3.800 7.750 -4.881 1.00 40.14 H new ATOM 0 HD13 LEU A 2 4.866 9.105 -4.439 1.00 40.14 H new ATOM 0 HD21 LEU A 2 7.338 7.358 -3.868 1.00 71.50 H new ATOM 0 HD22 LEU A 2 6.788 8.671 -2.800 1.00 71.50 H new ATOM 0 HD23 LEU A 2 7.002 7.027 -2.152 1.00 71.50 H new ATOM 27 N PHE A 3 3.636 7.642 0.947 1.00 13.03 N ATOM 28 CA PHE A 3 3.918 8.176 2.274 1.00 2.54 C ATOM 29 C PHE A 3 4.546 7.110 3.168 1.00 54.42 C ATOM 30 O PHE A 3 5.464 7.391 3.937 1.00 13.21 O ATOM 31 CB PHE A 3 2.635 8.707 2.918 1.00 61.43 C ATOM 32 CG PHE A 3 2.819 10.016 3.631 1.00 72.41 C ATOM 33 CD1 PHE A 3 2.846 11.207 2.924 1.00 12.01 C ATOM 34 CD2 PHE A 3 2.965 10.055 5.008 1.00 31.42 C ATOM 35 CE1 PHE A 3 3.014 12.413 3.577 1.00 2.44 C ATOM 36 CE2 PHE A 3 3.133 11.258 5.667 1.00 62.11 C ATOM 37 CZ PHE A 3 3.159 12.439 4.951 1.00 61.44 C ATOM 0 H PHE A 3 2.672 7.769 0.638 1.00 13.03 H new ATOM 0 HA PHE A 3 4.627 8.997 2.164 1.00 2.54 H new ATOM 0 HB2 PHE A 3 1.874 8.826 2.147 1.00 61.43 H new ATOM 0 HB3 PHE A 3 2.260 7.967 3.625 1.00 61.43 H new ATOM 0 HD1 PHE A 3 2.734 11.193 1.850 1.00 12.01 H new ATOM 0 HD2 PHE A 3 2.947 9.135 5.573 1.00 31.42 H new ATOM 0 HE1 PHE A 3 3.032 13.335 3.014 1.00 2.44 H new ATOM 0 HE2 PHE A 3 3.244 11.275 6.741 1.00 62.11 H new ATOM 0 HZ PHE A 3 3.292 13.380 5.464 1.00 61.44 H new ATOM 47 N GLY A 4 4.042 5.885 3.060 1.00 73.42 N ATOM 48 CA GLY A 4 4.563 4.795 3.863 1.00 25.35 C ATOM 49 C GLY A 4 5.969 4.396 3.458 1.00 53.40 C ATOM 50 O GLY A 4 6.718 3.836 4.258 1.00 43.22 O ATOM 0 H GLY A 4 3.282 5.628 2.430 1.00 73.42 H new ATOM 0 HA2 GLY A 4 4.560 5.088 4.913 1.00 25.35 H new ATOM 0 HA3 GLY A 4 3.903 3.932 3.771 1.00 25.35 H new ATOM 54 N VAL A 5 6.327 4.684 2.211 1.00 41.33 N ATOM 55 CA VAL A 5 7.652 4.352 1.700 1.00 53.01 C ATOM 56 C VAL A 5 8.690 5.367 2.164 1.00 42.12 C ATOM 57 O VAL A 5 9.848 5.022 2.405 1.00 72.24 O ATOM 58 CB VAL A 5 7.661 4.291 0.161 1.00 53.51 C ATOM 59 CG1 VAL A 5 8.989 3.749 -0.345 1.00 10.25 C ATOM 60 CG2 VAL A 5 6.503 3.445 -0.345 1.00 54.14 C ATOM 0 H VAL A 5 5.718 5.146 1.536 1.00 41.33 H new ATOM 0 HA VAL A 5 7.907 3.369 2.096 1.00 53.01 H new ATOM 0 HB VAL A 5 7.538 5.303 -0.226 1.00 53.51 H new ATOM 0 HG11 VAL A 5 8.976 3.713 -1.434 1.00 10.25 H new ATOM 0 HG12 VAL A 5 9.798 4.400 -0.013 1.00 10.25 H new ATOM 0 HG13 VAL A 5 9.146 2.745 0.049 1.00 10.25 H new ATOM 0 HG21 VAL A 5 6.525 3.413 -1.434 1.00 54.14 H new ATOM 0 HG22 VAL A 5 6.592 2.433 0.050 1.00 54.14 H new ATOM 0 HG23 VAL A 5 5.561 3.882 -0.014 1.00 54.14 H new ATOM 70 N LEU A 6 8.269 6.621 2.288 1.00 64.02 N ATOM 71 CA LEU A 6 9.163 7.688 2.724 1.00 0.40 C ATOM 72 C LEU A 6 9.581 7.488 4.177 1.00 5.42 C ATOM 73 O LEU A 6 10.720 7.770 4.550 1.00 12.50 O ATOM 74 CB LEU A 6 8.483 9.049 2.560 1.00 70.32 C ATOM 75 CG LEU A 6 9.242 10.082 1.727 1.00 2.42 C ATOM 76 CD1 LEU A 6 8.334 11.248 1.366 1.00 24.11 C ATOM 77 CD2 LEU A 6 10.471 10.574 2.478 1.00 31.14 C ATOM 0 H LEU A 6 7.315 6.924 2.093 1.00 64.02 H new ATOM 0 HA LEU A 6 10.056 7.657 2.100 1.00 0.40 H new ATOM 0 HB2 LEU A 6 7.505 8.892 2.104 1.00 70.32 H new ATOM 0 HB3 LEU A 6 8.309 9.468 3.551 1.00 70.32 H new ATOM 0 HG LEU A 6 9.571 9.605 0.804 1.00 2.42 H new ATOM 0 HD11 LEU A 6 8.891 11.973 0.773 1.00 24.11 H new ATOM 0 HD12 LEU A 6 7.485 10.883 0.788 1.00 24.11 H new ATOM 0 HD13 LEU A 6 7.974 11.725 2.278 1.00 24.11 H new ATOM 0 HD21 LEU A 6 10.999 11.309 1.870 1.00 31.14 H new ATOM 0 HD22 LEU A 6 10.164 11.034 3.417 1.00 31.14 H new ATOM 0 HD23 LEU A 6 11.132 9.732 2.685 1.00 31.14 H new ATOM 89 N ALA A 7 8.654 6.998 4.993 1.00 74.04 N ATOM 90 CA ALA A 7 8.927 6.756 6.404 1.00 65.04 C ATOM 91 C ALA A 7 9.673 5.440 6.600 1.00 1.54 C ATOM 92 O ALA A 7 10.394 5.264 7.583 1.00 52.00 O ATOM 93 CB ALA A 7 7.631 6.754 7.200 1.00 0.31 C ATOM 0 H ALA A 7 7.706 6.761 4.701 1.00 74.04 H new ATOM 0 HA ALA A 7 9.563 7.562 6.769 1.00 65.04 H new ATOM 0 HB1 ALA A 7 7.850 6.572 8.252 1.00 0.31 H new ATOM 0 HB2 ALA A 7 7.137 7.720 7.094 1.00 0.31 H new ATOM 0 HB3 ALA A 7 6.975 5.968 6.825 1.00 0.31 H new ATOM 99 N LYS A 8 9.495 4.518 5.660 1.00 10.54 N ATOM 100 CA LYS A 8 10.151 3.218 5.729 1.00 1.23 C ATOM 101 C LYS A 8 11.667 3.376 5.781 1.00 64.22 C ATOM 102 O LYS A 8 12.347 2.692 6.546 1.00 0.25 O ATOM 103 CB LYS A 8 9.757 2.361 4.524 1.00 25.12 C ATOM 104 CG LYS A 8 9.061 1.065 4.901 1.00 14.03 C ATOM 105 CD LYS A 8 9.119 0.051 3.771 1.00 51.20 C ATOM 106 CE LYS A 8 8.239 -1.155 4.059 1.00 74.44 C ATOM 107 NZ LYS A 8 9.038 -2.334 4.493 1.00 70.30 N ATOM 0 H LYS A 8 8.901 4.647 4.841 1.00 10.54 H new ATOM 0 HA LYS A 8 9.824 2.721 6.643 1.00 1.23 H new ATOM 0 HB2 LYS A 8 9.100 2.941 3.875 1.00 25.12 H new ATOM 0 HB3 LYS A 8 10.651 2.128 3.946 1.00 25.12 H new ATOM 0 HG2 LYS A 8 9.529 0.646 5.792 1.00 14.03 H new ATOM 0 HG3 LYS A 8 8.021 1.270 5.154 1.00 14.03 H new ATOM 0 HD2 LYS A 8 8.800 0.522 2.841 1.00 51.20 H new ATOM 0 HD3 LYS A 8 10.149 -0.275 3.626 1.00 51.20 H new ATOM 0 HE2 LYS A 8 7.517 -0.900 4.835 1.00 74.44 H new ATOM 0 HE3 LYS A 8 7.670 -1.411 3.165 1.00 74.44 H new ATOM 0 HZ1 LYS A 8 8.402 -3.135 4.680 1.00 70.30 H new ATOM 0 HZ2 LYS A 8 9.710 -2.593 3.743 1.00 70.30 H new ATOM 0 HZ3 LYS A 8 9.561 -2.098 5.360 1.00 70.30 H new ATOM 121 N VAL A 9 12.192 4.282 4.962 1.00 12.30 N ATOM 122 CA VAL A 9 13.628 4.532 4.916 1.00 34.44 C ATOM 123 C VAL A 9 14.141 5.037 6.260 1.00 15.20 C ATOM 124 O VAL A 9 15.194 4.612 6.733 1.00 0.54 O ATOM 125 CB VAL A 9 13.985 5.557 3.824 1.00 12.01 C ATOM 126 CG1 VAL A 9 15.494 5.659 3.660 1.00 15.33 C ATOM 127 CG2 VAL A 9 13.321 5.185 2.507 1.00 63.42 C ATOM 0 H VAL A 9 11.644 4.855 4.321 1.00 12.30 H new ATOM 0 HA VAL A 9 14.107 3.582 4.681 1.00 34.44 H new ATOM 0 HB VAL A 9 13.610 6.534 4.130 1.00 12.01 H new ATOM 0 HG11 VAL A 9 15.727 6.388 2.884 1.00 15.33 H new ATOM 0 HG12 VAL A 9 15.942 5.976 4.602 1.00 15.33 H new ATOM 0 HG13 VAL A 9 15.896 4.686 3.376 1.00 15.33 H new ATOM 0 HG21 VAL A 9 13.584 5.920 1.746 1.00 63.42 H new ATOM 0 HG22 VAL A 9 13.663 4.199 2.193 1.00 63.42 H new ATOM 0 HG23 VAL A 9 12.239 5.169 2.637 1.00 63.42 H new ATOM 137 N ALA A 10 13.388 5.947 6.870 1.00 31.11 N ATOM 138 CA ALA A 10 13.765 6.509 8.161 1.00 11.01 C ATOM 139 C ALA A 10 13.795 5.433 9.241 1.00 73.31 C ATOM 140 O ALA A 10 14.498 5.564 10.242 1.00 15.35 O ATOM 141 CB ALA A 10 12.806 7.624 8.551 1.00 4.42 C ATOM 0 H ALA A 10 12.514 6.310 6.491 1.00 31.11 H new ATOM 0 HA ALA A 10 14.769 6.923 8.070 1.00 11.01 H new ATOM 0 HB1 ALA A 10 13.099 8.035 9.517 1.00 4.42 H new ATOM 0 HB2 ALA A 10 12.837 8.411 7.797 1.00 4.42 H new ATOM 0 HB3 ALA A 10 11.793 7.226 8.618 1.00 4.42 H new ATOM 147 N ALA A 11 13.027 4.369 9.031 1.00 71.45 N ATOM 148 CA ALA A 11 12.967 3.269 9.986 1.00 52.14 C ATOM 149 C ALA A 11 13.919 2.146 9.590 1.00 21.31 C ATOM 150 O ALA A 11 14.032 1.139 10.290 1.00 24.11 O ATOM 151 CB ALA A 11 11.543 2.743 10.096 1.00 64.25 C ATOM 0 H ALA A 11 12.438 4.245 8.208 1.00 71.45 H new ATOM 0 HA ALA A 11 13.279 3.648 10.959 1.00 52.14 H new ATOM 0 HB1 ALA A 11 11.513 1.922 10.812 1.00 64.25 H new ATOM 0 HB2 ALA A 11 10.885 3.543 10.433 1.00 64.25 H new ATOM 0 HB3 ALA A 11 11.211 2.386 9.121 1.00 64.25 H new ATOM 157 N HIS A 12 14.602 2.324 8.464 1.00 50.04 N ATOM 158 CA HIS A 12 15.545 1.324 7.975 1.00 41.40 C ATOM 159 C HIS A 12 16.918 1.945 7.733 1.00 12.11 C ATOM 160 O HIS A 12 17.304 2.064 6.587 1.00 64.02 O ATOM 161 CB HIS A 12 15.025 0.689 6.685 1.00 41.50 C ATOM 162 CG HIS A 12 15.683 -0.614 6.351 1.00 20.04 C ATOM 163 ND1 HIS A 12 17.044 -0.814 6.440 1.00 65.24 N ATOM 164 CD2 HIS A 12 15.158 -1.788 5.929 1.00 22.12 C ATOM 165 CE1 HIS A 12 17.329 -2.054 6.084 1.00 31.44 C ATOM 166 NE2 HIS A 12 16.201 -2.667 5.770 1.00 5.25 N ATOM 0 H HIS A 12 14.520 3.151 7.873 1.00 50.04 H new ATOM 0 HA HIS A 12 15.644 0.551 8.737 1.00 41.40 H new ATOM 0 HB2 HIS A 12 13.950 0.531 6.775 1.00 41.50 H new ATOM 0 HB3 HIS A 12 15.177 1.385 5.860 1.00 41.50 H new ATOM 0 HD2 HIS A 12 14.113 -1.995 5.751 1.00 22.12 H new ATOM 0 HE1 HIS A 12 18.316 -2.492 6.055 1.00 31.44 H new ATOM 0 HE2 HIS A 12 16.119 -3.635 5.460 1.00 5.25 H new