USER MOD reduce.3.24.130724 H: found=0, std=0, add=57, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 57 hydrogens (3 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 NoAdj-H: A 6 LYS HZ1 : A 6 LYS NZ : A 3 GLU CD :(NH2R) USER MOD NoAdj-H: A 6 LYS HZ2 : A 6 LYS NZ : A 3 GLU CD :(NH2R) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= -0.421 (180deg=-0.421) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 10.012 10.033 1.094 1.00 0.00 C HETATM 2 O ACE A 1 10.656 9.862 0.058 1.00 0.00 O HETATM 3 CH3 ACE A 1 10.248 11.244 1.993 1.00 0.00 C HETATM 0 H1 ACE A 1 9.328 11.823 2.072 1.00 0.00 H new HETATM 0 H2 ACE A 1 10.552 10.908 2.984 1.00 0.00 H new HETATM 0 H3 ACE A 1 11.033 11.867 1.565 1.00 0.00 H new ATOM 7 N PHE A 2 9.063 9.206 1.539 1.00 0.00 N ATOM 8 CA PHE A 2 8.635 7.968 0.853 1.00 0.00 C ATOM 9 C PHE A 2 9.635 6.778 0.881 1.00 0.00 C ATOM 10 O PHE A 2 10.774 6.885 1.346 1.00 0.00 O ATOM 11 CB PHE A 2 7.814 8.233 -0.460 1.00 0.00 C ATOM 12 CG PHE A 2 6.326 7.856 -0.309 1.00 0.00 C ATOM 13 CD1 PHE A 2 5.484 8.673 0.454 1.00 0.00 C ATOM 14 CD2 PHE A 2 5.848 6.627 -0.777 1.00 0.00 C ATOM 15 CE1 PHE A 2 4.179 8.274 0.735 1.00 0.00 C ATOM 16 CE2 PHE A 2 4.540 6.235 -0.506 1.00 0.00 C ATOM 17 CZ PHE A 2 3.703 7.060 0.248 1.00 0.00 C ATOM 0 H PHE A 2 8.554 9.376 2.406 1.00 0.00 H new ATOM 0 HA PHE A 2 7.881 7.526 1.504 1.00 0.00 H new ATOM 0 HB2 PHE A 2 7.894 9.286 -0.729 1.00 0.00 H new ATOM 0 HB3 PHE A 2 8.250 7.661 -1.279 1.00 0.00 H new ATOM 0 HD1 PHE A 2 5.848 9.619 0.827 1.00 0.00 H new ATOM 0 HD2 PHE A 2 6.496 5.980 -1.350 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.537 8.906 1.330 1.00 0.00 H new ATOM 0 HE2 PHE A 2 4.172 5.291 -0.880 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.687 6.756 0.453 1.00 0.00 H new ATOM 27 N GLU A 3 9.153 5.619 0.405 1.00 0.00 N ATOM 28 CA GLU A 3 9.873 4.314 0.429 1.00 0.00 C ATOM 29 C GLU A 3 9.947 3.738 1.891 1.00 0.00 C ATOM 30 O GLU A 3 11.006 3.419 2.439 1.00 0.00 O ATOM 31 CB GLU A 3 11.171 4.252 -0.431 1.00 0.00 C ATOM 32 CG GLU A 3 11.768 2.838 -0.678 1.00 0.00 C ATOM 33 CD GLU A 3 11.014 1.931 -1.682 1.00 0.00 C ATOM 34 OE2 GLU A 3 11.520 1.682 -2.783 1.00 0.00 O ATOM 0 H GLU A 3 8.228 5.551 -0.020 1.00 0.00 H new ATOM 0 HA GLU A 3 9.266 3.596 -0.123 1.00 0.00 H new ATOM 0 HB2 GLU A 3 10.962 4.709 -1.398 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.932 4.864 0.053 1.00 0.00 H new ATOM 0 HG2 GLU A 3 12.792 2.958 -1.030 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.819 2.318 0.279 1.00 0.00 H new ATOM 41 N LEU A 4 8.746 3.636 2.480 1.00 0.00 N ATOM 42 CA LEU A 4 8.462 3.101 3.843 1.00 0.00 C ATOM 43 C LEU A 4 8.253 1.536 3.864 1.00 0.00 C ATOM 44 O LEU A 4 8.662 0.836 4.791 1.00 0.00 O ATOM 45 CB LEU A 4 7.260 3.969 4.368 1.00 0.00 C ATOM 46 CG LEU A 4 5.869 3.895 3.644 1.00 0.00 C ATOM 47 CD1 LEU A 4 4.918 2.872 4.302 1.00 0.00 C ATOM 48 CD2 LEU A 4 5.171 5.271 3.530 1.00 0.00 C ATOM 0 H LEU A 4 7.896 3.937 2.004 1.00 0.00 H new ATOM 0 HA LEU A 4 9.309 3.198 4.523 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.098 3.702 5.412 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.580 5.011 4.352 1.00 0.00 H new ATOM 0 HG LEU A 4 6.094 3.555 2.633 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.970 2.859 3.765 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.369 1.880 4.266 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.743 3.154 5.340 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.215 5.153 3.020 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.003 5.677 4.527 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.803 5.954 2.962 1.00 0.00 H new ATOM 60 N ASP A 5 7.608 1.059 2.791 1.00 0.00 N ATOM 61 CA ASP A 5 7.231 -0.327 2.409 1.00 0.00 C ATOM 62 C ASP A 5 6.087 0.067 1.416 1.00 0.00 C ATOM 63 O ASP A 5 4.906 -0.046 1.768 1.00 0.00 O ATOM 64 CB ASP A 5 6.828 -1.303 3.556 1.00 0.00 C ATOM 65 CG ASP A 5 6.482 -2.719 3.065 1.00 0.00 C ATOM 66 OD1 ASP A 5 7.413 -3.495 2.752 1.00 0.00 O ATOM 67 OD2 ASP A 5 5.280 -3.050 2.985 1.00 0.00 O ATOM 0 H ASP A 5 7.294 1.712 2.073 1.00 0.00 H new ATOM 0 HA ASP A 5 8.041 -0.941 2.015 1.00 0.00 H new ATOM 0 HB2 ASP A 5 7.647 -1.366 4.273 1.00 0.00 H new ATOM 0 HB3 ASP A 5 5.970 -0.892 4.087 1.00 0.00 H new ATOM 72 N LYS A 6 6.435 0.531 0.185 1.00 0.00 N ATOM 73 CA LYS A 6 5.441 1.060 -0.771 1.00 0.00 C ATOM 74 C LYS A 6 4.697 0.084 -1.717 1.00 0.00 C ATOM 75 O LYS A 6 5.237 -0.457 -2.682 1.00 0.00 O ATOM 76 CB LYS A 6 5.967 2.349 -1.475 1.00 0.00 C ATOM 77 CG LYS A 6 7.140 2.433 -2.499 1.00 0.00 C ATOM 78 CD LYS A 6 7.960 1.228 -3.015 1.00 0.00 C ATOM 79 CE LYS A 6 8.994 0.542 -2.089 1.00 0.00 C ATOM 80 NZ LYS A 6 9.831 1.444 -1.274 1.00 0.00 N ATOM 0 H LYS A 6 7.394 0.547 -0.161 1.00 0.00 H new ATOM 0 HA LYS A 6 4.606 1.315 -0.118 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.103 2.776 -1.985 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.233 3.034 -0.670 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.728 2.915 -3.385 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.864 3.124 -2.067 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.250 0.464 -3.330 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.492 1.556 -3.908 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.461 -0.132 -1.418 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.650 -0.074 -2.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.485 0.881 -0.694 1.00 0.00 H new ATOM 92 N ASP A 7 3.414 -0.107 -1.379 1.00 0.00 N ATOM 93 CA ASP A 7 2.426 -0.881 -2.188 1.00 0.00 C ATOM 94 C ASP A 7 1.683 0.082 -3.195 1.00 0.00 C ATOM 95 O ASP A 7 1.282 -0.348 -4.278 1.00 0.00 O ATOM 96 CB ASP A 7 1.445 -1.561 -1.194 1.00 0.00 C ATOM 97 CG ASP A 7 0.446 -2.546 -1.822 1.00 0.00 C ATOM 98 OD1 ASP A 7 0.790 -3.735 -2.004 1.00 0.00 O ATOM 99 OD2 ASP A 7 -0.690 -2.127 -2.138 1.00 0.00 O ATOM 0 H ASP A 7 3.013 0.274 -0.522 1.00 0.00 H new ATOM 0 HA ASP A 7 2.914 -1.646 -2.791 1.00 0.00 H new ATOM 0 HB2 ASP A 7 2.028 -2.092 -0.441 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.885 -0.784 -0.674 1.00 0.00 H new ATOM 104 N PHE A 8 1.520 1.370 -2.814 1.00 0.00 N ATOM 105 CA PHE A 8 0.870 2.474 -3.558 1.00 0.00 C ATOM 106 C PHE A 8 1.433 2.683 -4.987 1.00 0.00 C ATOM 107 O PHE A 8 2.674 2.747 -5.159 1.00 0.00 O ATOM 108 CB PHE A 8 1.052 3.801 -2.738 1.00 0.00 C ATOM 109 CG PHE A 8 0.812 3.772 -1.203 1.00 0.00 C ATOM 110 CD1 PHE A 8 1.874 3.462 -0.341 1.00 0.00 C ATOM 111 CD2 PHE A 8 -0.463 3.972 -0.665 1.00 0.00 C ATOM 112 CE1 PHE A 8 1.660 3.340 1.028 1.00 0.00 C ATOM 113 CE2 PHE A 8 -0.676 3.854 0.708 1.00 0.00 C ATOM 114 CZ PHE A 8 0.384 3.532 1.553 1.00 0.00 C ATOM 115 OXT PHE A 8 0.628 2.766 -5.941 1.00 0.00 O ATOM 0 H PHE A 8 1.866 1.689 -1.909 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.180 2.206 -3.675 1.00 0.00 H new ATOM 0 HB2 PHE A 8 2.069 4.156 -2.906 1.00 0.00 H new ATOM 0 HB3 PHE A 8 0.380 4.546 -3.163 1.00 0.00 H new ATOM 0 HD1 PHE A 8 2.866 3.317 -0.743 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.288 4.219 -1.317 1.00 0.00 H new ATOM 0 HE1 PHE A 8 2.483 3.096 1.684 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -1.663 4.012 1.117 1.00 0.00 H new ATOM 0 HZ PHE A 8 0.216 3.431 2.615 1.00 0.00 H new TER 125 PHE A 8