USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 82 hydrogens (5 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 5 ASN : amide:sc= -0.479 K(o=-0.48,f=-2.3!) USER MOD Single : A 9 ASN : amide:sc= -6.27! C(o=-6.3!,f=-6.6!) USER MOD Single : A 10 HIS : no HD1:sc= -3.74! C(o=-3.7!,f=-7!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 44.985 -41.256 3.695 1.00 0.00 C HETATM 2 O ACE A 1 43.884 -40.714 3.595 1.00 0.00 O HETATM 3 CH3 ACE A 1 45.799 -41.609 2.455 1.00 0.00 C HETATM 0 H1 ACE A 1 46.755 -41.087 2.487 1.00 0.00 H new HETATM 0 H2 ACE A 1 45.974 -42.685 2.429 1.00 0.00 H new HETATM 0 H3 ACE A 1 45.251 -41.308 1.562 1.00 0.00 H new ATOM 7 N VAL A 2 45.533 -41.569 4.868 1.00 0.00 N ATOM 8 CA VAL A 2 44.868 -41.293 6.126 1.00 0.00 C ATOM 9 C VAL A 2 45.895 -41.011 7.213 1.00 0.00 C ATOM 10 O VAL A 2 45.611 -41.127 8.405 1.00 0.00 O ATOM 11 CB VAL A 2 44.020 -42.493 6.525 1.00 0.00 C ATOM 12 CG1 VAL A 2 42.990 -42.771 5.433 1.00 0.00 C ATOM 13 CG2 VAL A 2 44.924 -43.716 6.698 1.00 0.00 C ATOM 0 H VAL A 2 46.444 -42.018 4.966 1.00 0.00 H new ATOM 0 HA VAL A 2 44.231 -40.417 6.006 1.00 0.00 H new ATOM 0 HB VAL A 2 43.507 -42.283 7.463 1.00 0.00 H new ATOM 0 HG11 VAL A 2 42.382 -43.630 5.717 1.00 0.00 H new ATOM 0 HG12 VAL A 2 42.349 -41.898 5.307 1.00 0.00 H new ATOM 0 HG13 VAL A 2 43.503 -42.984 4.495 1.00 0.00 H new ATOM 0 HG21 VAL A 2 44.320 -44.577 6.984 1.00 0.00 H new ATOM 0 HG22 VAL A 2 45.435 -43.927 5.758 1.00 0.00 H new ATOM 0 HG23 VAL A 2 45.662 -43.516 7.475 1.00 0.00 H new ATOM 23 N LEU A 3 47.095 -40.640 6.782 1.00 0.00 N ATOM 24 CA LEU A 3 48.193 -40.334 7.693 1.00 0.00 C ATOM 25 C LEU A 3 48.626 -38.891 7.491 1.00 0.00 C ATOM 26 O LEU A 3 49.364 -38.321 8.295 1.00 0.00 O ATOM 27 CB LEU A 3 49.365 -41.282 7.401 1.00 0.00 C ATOM 28 CG LEU A 3 48.824 -42.684 7.028 1.00 0.00 C ATOM 29 CD1 LEU A 3 48.688 -42.812 5.503 1.00 0.00 C ATOM 30 CD2 LEU A 3 49.784 -43.771 7.532 1.00 0.00 C ATOM 0 H LEU A 3 47.334 -40.543 5.795 1.00 0.00 H new ATOM 0 HA LEU A 3 47.871 -40.467 8.726 1.00 0.00 H new ATOM 0 HB2 LEU A 3 49.970 -40.887 6.585 1.00 0.00 H new ATOM 0 HB3 LEU A 3 50.014 -41.353 8.274 1.00 0.00 H new ATOM 0 HG LEU A 3 47.847 -42.810 7.495 1.00 0.00 H new ATOM 0 HD11 LEU A 3 48.307 -43.802 5.254 1.00 0.00 H new ATOM 0 HD12 LEU A 3 47.997 -42.054 5.134 1.00 0.00 H new ATOM 0 HD13 LEU A 3 49.664 -42.671 5.038 1.00 0.00 H new ATOM 0 HD21 LEU A 3 49.394 -44.753 7.265 1.00 0.00 H new ATOM 0 HD22 LEU A 3 50.763 -43.632 7.074 1.00 0.00 H new ATOM 0 HD23 LEU A 3 49.877 -43.700 8.616 1.00 0.00 H new ATOM 42 N VAL A 4 48.146 -38.318 6.400 1.00 0.00 N ATOM 43 CA VAL A 4 48.455 -36.937 6.045 1.00 0.00 C ATOM 44 C VAL A 4 47.269 -36.331 5.307 1.00 0.00 C ATOM 45 O VAL A 4 46.997 -35.135 5.401 1.00 0.00 O ATOM 46 CB VAL A 4 49.715 -36.905 5.166 1.00 0.00 C ATOM 47 CG1 VAL A 4 49.656 -38.046 4.149 1.00 0.00 C ATOM 48 CG2 VAL A 4 49.810 -35.569 4.418 1.00 0.00 C ATOM 0 H VAL A 4 47.534 -38.792 5.736 1.00 0.00 H new ATOM 0 HA VAL A 4 48.644 -36.353 6.946 1.00 0.00 H new ATOM 0 HB VAL A 4 50.591 -37.019 5.804 1.00 0.00 H new ATOM 0 HG11 VAL A 4 50.550 -38.024 3.525 1.00 0.00 H new ATOM 0 HG12 VAL A 4 49.604 -39.000 4.675 1.00 0.00 H new ATOM 0 HG13 VAL A 4 48.772 -37.929 3.522 1.00 0.00 H new ATOM 0 HG21 VAL A 4 50.708 -35.561 3.800 1.00 0.00 H new ATOM 0 HG22 VAL A 4 48.932 -35.443 3.785 1.00 0.00 H new ATOM 0 HG23 VAL A 4 49.858 -34.752 5.138 1.00 0.00 H new ATOM 58 N ASN A 5 46.569 -37.176 4.573 1.00 0.00 N ATOM 59 CA ASN A 5 45.410 -36.739 3.817 1.00 0.00 C ATOM 60 C ASN A 5 44.494 -35.881 4.685 1.00 0.00 C ATOM 61 O ASN A 5 44.002 -34.842 4.247 1.00 0.00 O ATOM 62 CB ASN A 5 44.637 -37.952 3.301 1.00 0.00 C ATOM 63 CG ASN A 5 43.609 -37.512 2.266 1.00 0.00 C ATOM 64 OD1 ASN A 5 42.758 -36.670 2.552 1.00 0.00 O ATOM 65 ND2 ASN A 5 43.637 -38.035 1.069 1.00 0.00 N ATOM 0 H ASN A 5 46.783 -38.169 4.484 1.00 0.00 H new ATOM 0 HA ASN A 5 45.755 -36.141 2.973 1.00 0.00 H new ATOM 0 HB2 ASN A 5 45.326 -38.671 2.859 1.00 0.00 H new ATOM 0 HB3 ASN A 5 44.139 -38.456 4.129 1.00 0.00 H new ATOM 0 HD21 ASN A 5 42.953 -37.746 0.370 1.00 0.00 H new ATOM 0 HD22 ASN A 5 44.343 -38.733 0.834 1.00 0.00 H new ATOM 72 N GLU A 6 44.263 -36.337 5.912 1.00 0.00 N ATOM 73 CA GLU A 6 43.397 -35.631 6.841 1.00 0.00 C ATOM 74 C GLU A 6 43.759 -34.155 6.930 1.00 0.00 C ATOM 75 O GLU A 6 42.938 -33.326 7.324 1.00 0.00 O ATOM 76 CB GLU A 6 43.494 -36.269 8.223 1.00 0.00 C ATOM 77 CG GLU A 6 42.785 -37.625 8.219 1.00 0.00 C ATOM 78 CD GLU A 6 42.827 -38.238 9.615 1.00 0.00 C ATOM 79 OE1 GLU A 6 42.359 -37.592 10.538 1.00 0.00 O ATOM 80 OE2 GLU A 6 43.326 -39.344 9.741 1.00 0.00 O ATOM 0 H GLU A 6 44.667 -37.196 6.284 1.00 0.00 H new ATOM 0 HA GLU A 6 42.375 -35.706 6.470 1.00 0.00 H new ATOM 0 HB2 GLU A 6 44.540 -36.396 8.502 1.00 0.00 H new ATOM 0 HB3 GLU A 6 43.042 -35.614 8.968 1.00 0.00 H new ATOM 0 HG2 GLU A 6 41.751 -37.503 7.897 1.00 0.00 H new ATOM 0 HG3 GLU A 6 43.265 -38.294 7.504 1.00 0.00 H new ATOM 87 N ILE A 7 44.992 -33.839 6.572 1.00 0.00 N ATOM 88 CA ILE A 7 45.471 -32.461 6.618 1.00 0.00 C ATOM 89 C ILE A 7 45.160 -31.743 5.316 1.00 0.00 C ATOM 90 O ILE A 7 44.260 -30.906 5.253 1.00 0.00 O ATOM 91 CB ILE A 7 46.976 -32.441 6.833 1.00 0.00 C ATOM 92 CG1 ILE A 7 47.307 -33.153 8.148 1.00 0.00 C ATOM 93 CG2 ILE A 7 47.464 -30.992 6.892 1.00 0.00 C ATOM 94 CD1 ILE A 7 48.790 -33.533 8.173 1.00 0.00 C ATOM 0 H ILE A 7 45.682 -34.515 6.246 1.00 0.00 H new ATOM 0 HA ILE A 7 44.967 -31.956 7.442 1.00 0.00 H new ATOM 0 HB ILE A 7 47.472 -32.953 6.008 1.00 0.00 H new ATOM 0 HG12 ILE A 7 47.074 -32.504 8.992 1.00 0.00 H new ATOM 0 HG13 ILE A 7 46.691 -34.046 8.253 1.00 0.00 H new ATOM 0 HG21 ILE A 7 48.543 -30.977 7.046 1.00 0.00 H new ATOM 0 HG22 ILE A 7 47.224 -30.489 5.955 1.00 0.00 H new ATOM 0 HG23 ILE A 7 46.973 -30.476 7.717 1.00 0.00 H new ATOM 0 HD11 ILE A 7 49.020 -34.039 9.111 1.00 0.00 H new ATOM 0 HD12 ILE A 7 49.009 -34.198 7.338 1.00 0.00 H new ATOM 0 HD13 ILE A 7 49.398 -32.632 8.088 1.00 0.00 H new ATOM 106 N LEU A 8 45.910 -32.089 4.276 1.00 0.00 N ATOM 107 CA LEU A 8 45.704 -31.481 2.970 1.00 0.00 C ATOM 108 C LEU A 8 44.269 -31.710 2.529 1.00 0.00 C ATOM 109 O LEU A 8 43.831 -31.187 1.505 1.00 0.00 O ATOM 110 CB LEU A 8 46.664 -32.094 1.947 1.00 0.00 C ATOM 111 CG LEU A 8 48.119 -31.797 2.356 1.00 0.00 C ATOM 112 CD1 LEU A 8 49.055 -32.845 1.748 1.00 0.00 C ATOM 113 CD2 LEU A 8 48.539 -30.405 1.856 1.00 0.00 C ATOM 0 H LEU A 8 46.659 -32.781 4.312 1.00 0.00 H new ATOM 0 HA LEU A 8 45.899 -30.411 3.038 1.00 0.00 H new ATOM 0 HB2 LEU A 8 46.506 -33.171 1.886 1.00 0.00 H new ATOM 0 HB3 LEU A 8 46.464 -31.686 0.956 1.00 0.00 H new ATOM 0 HG LEU A 8 48.185 -31.828 3.444 1.00 0.00 H new ATOM 0 HD11 LEU A 8 50.082 -32.629 2.041 1.00 0.00 H new ATOM 0 HD12 LEU A 8 48.775 -33.835 2.108 1.00 0.00 H new ATOM 0 HD13 LEU A 8 48.975 -32.818 0.661 1.00 0.00 H new ATOM 0 HD21 LEU A 8 49.569 -30.208 2.152 1.00 0.00 H new ATOM 0 HD22 LEU A 8 48.460 -30.370 0.769 1.00 0.00 H new ATOM 0 HD23 LEU A 8 47.885 -29.649 2.292 1.00 0.00 H new ATOM 125 N ASN A 9 43.552 -32.509 3.322 1.00 0.00 N ATOM 126 CA ASN A 9 42.156 -32.841 3.041 1.00 0.00 C ATOM 127 C ASN A 9 41.438 -31.706 2.311 1.00 0.00 C ATOM 128 O ASN A 9 41.235 -30.627 2.867 1.00 0.00 O ATOM 129 CB ASN A 9 41.417 -33.147 4.349 1.00 0.00 C ATOM 130 CG ASN A 9 41.253 -31.873 5.172 1.00 0.00 C ATOM 131 OD1 ASN A 9 42.108 -31.548 5.995 1.00 0.00 O ATOM 132 ND2 ASN A 9 40.194 -31.129 4.999 1.00 0.00 N ATOM 0 H ASN A 9 43.920 -32.940 4.170 1.00 0.00 H new ATOM 0 HA ASN A 9 42.153 -33.718 2.394 1.00 0.00 H new ATOM 0 HB2 ASN A 9 40.439 -33.576 4.131 1.00 0.00 H new ATOM 0 HB3 ASN A 9 41.971 -33.890 4.923 1.00 0.00 H new ATOM 0 HD21 ASN A 9 40.074 -30.277 5.547 1.00 0.00 H new ATOM 0 HD22 ASN A 9 39.486 -31.400 4.316 1.00 0.00 H new ATOM 139 N HIS A 10 41.060 -31.957 1.061 1.00 0.00 N ATOM 140 CA HIS A 10 40.372 -30.954 0.258 1.00 0.00 C ATOM 141 C HIS A 10 39.321 -30.217 1.089 1.00 0.00 C ATOM 142 O HIS A 10 39.212 -28.993 1.008 1.00 0.00 O ATOM 143 CB HIS A 10 39.701 -31.617 -0.947 1.00 0.00 C ATOM 144 CG HIS A 10 38.581 -32.505 -0.478 1.00 0.00 C ATOM 145 ND1 HIS A 10 38.616 -33.158 0.743 1.00 0.00 N ATOM 146 CD2 HIS A 10 37.386 -32.856 -1.057 1.00 0.00 C ATOM 147 CE1 HIS A 10 37.474 -33.862 0.859 1.00 0.00 C ATOM 148 NE2 HIS A 10 36.689 -33.714 -0.212 1.00 0.00 N ATOM 0 H HIS A 10 41.218 -32.845 0.584 1.00 0.00 H new ATOM 0 HA HIS A 10 41.111 -30.231 -0.089 1.00 0.00 H new ATOM 0 HB2 HIS A 10 39.315 -30.856 -1.625 1.00 0.00 H new ATOM 0 HB3 HIS A 10 40.432 -32.201 -1.506 1.00 0.00 H new ATOM 0 HD2 HIS A 10 37.040 -32.517 -2.022 1.00 0.00 H new ATOM 0 HE1 HIS A 10 37.223 -34.472 1.714 1.00 0.00 H new ATOM 0 HE2 HIS A 10 35.776 -34.138 -0.375 1.00 0.00 H new HETATM 157 N NH2 A 11 38.543 -30.893 1.888 1.00 0.00 N TER 160 NH2 A 11