USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 hydrogens (2 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 1 SER N :NH3+ -135:sc= 0.35 (180deg=0.0873) USER MOD Single : A 1 SER OG : rot 180:sc= 0.114 USER MOD Single : A 7 GLN : amide:sc= -0.0796 X(o=-0.08,f=-0.028) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 6.226 0.108 -4.858 1.00 0.00 N ATOM 2 CA SER A 1 5.890 1.558 -4.948 1.00 0.00 C ATOM 3 C SER A 1 6.245 2.266 -3.637 1.00 0.00 C ATOM 4 O SER A 1 6.669 1.646 -2.682 1.00 0.00 O ATOM 5 CB SER A 1 4.382 1.600 -5.188 1.00 0.00 C ATOM 6 OG SER A 1 3.743 0.666 -4.329 1.00 0.00 O ATOM 0 H1 SER A 1 6.711 -0.191 -5.728 1.00 0.00 H new ATOM 0 H2 SER A 1 6.849 -0.054 -4.041 1.00 0.00 H new ATOM 0 H3 SER A 1 5.352 -0.444 -4.742 1.00 0.00 H new ATOM 0 HA SER A 1 6.443 2.062 -5.740 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.000 2.604 -5.001 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.161 1.364 -6.229 1.00 0.00 H new ATOM 0 HG SER A 1 2.775 0.692 -4.480 1.00 0.00 H new ATOM 14 N VAL A 2 6.074 3.560 -3.587 1.00 0.00 N ATOM 15 CA VAL A 2 6.400 4.311 -2.337 1.00 0.00 C ATOM 16 C VAL A 2 5.524 3.820 -1.184 1.00 0.00 C ATOM 17 O VAL A 2 6.014 3.395 -0.156 1.00 0.00 O ATOM 18 CB VAL A 2 6.094 5.773 -2.659 1.00 0.00 C ATOM 19 CG1 VAL A 2 6.389 6.639 -1.433 1.00 0.00 C ATOM 20 CG2 VAL A 2 6.967 6.229 -3.829 1.00 0.00 C ATOM 0 H VAL A 2 5.723 4.130 -4.356 1.00 0.00 H new ATOM 0 HA VAL A 2 7.437 4.172 -2.030 1.00 0.00 H new ATOM 0 HB VAL A 2 5.043 5.874 -2.929 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.171 7.682 -1.663 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.767 6.313 -0.599 1.00 0.00 H new ATOM 0 HG13 VAL A 2 7.440 6.540 -1.162 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.750 7.272 -4.060 1.00 0.00 H new ATOM 0 HG22 VAL A 2 8.018 6.128 -3.559 1.00 0.00 H new ATOM 0 HG23 VAL A 2 6.756 5.612 -4.703 1.00 0.00 H new ATOM 30 N ALA A 3 4.229 3.872 -1.350 1.00 0.00 N ATOM 31 CA ALA A 3 3.315 3.404 -0.266 1.00 0.00 C ATOM 32 C ALA A 3 3.610 1.940 0.078 1.00 0.00 C ATOM 33 O ALA A 3 3.249 1.458 1.135 1.00 0.00 O ATOM 34 CB ALA A 3 1.907 3.544 -0.843 1.00 0.00 C ATOM 0 H ALA A 3 3.764 4.218 -2.189 1.00 0.00 H new ATOM 0 HA ALA A 3 3.437 3.979 0.652 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.176 3.218 -0.103 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.722 4.587 -1.101 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.817 2.927 -1.737 1.00 0.00 H new ATOM 40 N GLY A 4 4.265 1.233 -0.804 1.00 0.00 N ATOM 41 CA GLY A 4 4.585 -0.197 -0.527 1.00 0.00 C ATOM 42 C GLY A 4 5.829 -0.279 0.356 1.00 0.00 C ATOM 43 O GLY A 4 5.975 -1.183 1.155 1.00 0.00 O ATOM 0 H GLY A 4 4.592 1.584 -1.704 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.742 -0.680 -0.032 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.754 -0.731 -1.462 1.00 0.00 H new ATOM 47 N ARG A 5 6.729 0.659 0.220 1.00 0.00 N ATOM 48 CA ARG A 5 7.965 0.635 1.053 1.00 0.00 C ATOM 49 C ARG A 5 7.767 1.457 2.331 1.00 0.00 C ATOM 50 O ARG A 5 8.580 1.415 3.233 1.00 0.00 O ATOM 51 CB ARG A 5 9.050 1.259 0.178 1.00 0.00 C ATOM 52 CG ARG A 5 9.443 0.277 -0.927 1.00 0.00 C ATOM 53 CD ARG A 5 10.534 0.901 -1.801 1.00 0.00 C ATOM 54 NE ARG A 5 11.714 1.050 -0.900 1.00 0.00 N ATOM 55 CZ ARG A 5 12.724 1.815 -1.241 1.00 0.00 C ATOM 56 NH1 ARG A 5 12.719 2.462 -2.379 1.00 0.00 N ATOM 57 NH2 ARG A 5 13.745 1.931 -0.437 1.00 0.00 N ATOM 0 H ARG A 5 6.661 1.440 -0.432 1.00 0.00 H new ATOM 0 HA ARG A 5 8.226 -0.376 1.366 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.688 2.189 -0.260 1.00 0.00 H new ATOM 0 HB3 ARG A 5 9.921 1.509 0.784 1.00 0.00 H new ATOM 0 HG2 ARG A 5 9.801 -0.655 -0.489 1.00 0.00 H new ATOM 0 HG3 ARG A 5 8.573 0.030 -1.535 1.00 0.00 H new ATOM 0 HD2 ARG A 5 10.767 0.265 -2.655 1.00 0.00 H new ATOM 0 HD3 ARG A 5 10.217 1.865 -2.199 1.00 0.00 H new ATOM 0 HE ARG A 5 11.736 0.552 -0.010 1.00 0.00 H new ATOM 0 HH11 ARG A 5 11.924 2.375 -3.012 1.00 0.00 H new ATOM 0 HH12 ARG A 5 13.510 3.054 -2.633 1.00 0.00 H new ATOM 0 HH21 ARG A 5 13.755 1.429 0.451 1.00 0.00 H new ATOM 0 HH22 ARG A 5 14.533 2.524 -0.696 1.00 0.00 H new ATOM 71 N ALA A 6 6.692 2.203 2.421 1.00 0.00 N ATOM 72 CA ALA A 6 6.446 3.020 3.648 1.00 0.00 C ATOM 73 C ALA A 6 6.567 2.138 4.893 1.00 0.00 C ATOM 74 O ALA A 6 6.957 2.586 5.953 1.00 0.00 O ATOM 75 CB ALA A 6 5.017 3.545 3.498 1.00 0.00 C ATOM 0 H ALA A 6 5.976 2.280 1.698 1.00 0.00 H new ATOM 0 HA ALA A 6 7.165 3.832 3.758 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.761 4.156 4.363 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.944 4.148 2.593 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.326 2.705 3.430 1.00 0.00 H new ATOM 81 N GLN A 7 6.245 0.879 4.760 1.00 0.00 N ATOM 82 CA GLN A 7 6.349 -0.053 5.920 1.00 0.00 C ATOM 83 C GLN A 7 7.486 -1.051 5.680 1.00 0.00 C ATOM 84 O GLN A 7 7.971 -1.686 6.596 1.00 0.00 O ATOM 85 CB GLN A 7 5.004 -0.783 5.975 1.00 0.00 C ATOM 86 CG GLN A 7 3.860 0.234 6.029 1.00 0.00 C ATOM 87 CD GLN A 7 3.957 1.045 7.323 1.00 0.00 C ATOM 88 OE1 GLN A 7 3.976 2.260 7.293 1.00 0.00 O ATOM 89 NE2 GLN A 7 4.018 0.422 8.468 1.00 0.00 N ATOM 0 H GLN A 7 5.913 0.454 3.894 1.00 0.00 H new ATOM 0 HA GLN A 7 6.563 0.470 6.852 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.892 -1.423 5.100 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.968 -1.431 6.851 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.909 0.899 5.166 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.900 -0.280 5.981 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.002 -0.598 8.495 1.00 0.00 H new ATOM 0 HE22 GLN A 7 4.081 0.955 9.336 1.00 0.00 H new ATOM 98 N GLY A 8 7.910 -1.196 4.450 1.00 0.00 N ATOM 99 CA GLY A 8 9.008 -2.154 4.142 1.00 0.00 C ATOM 100 C GLY A 8 8.398 -3.476 3.677 1.00 0.00 C ATOM 101 O GLY A 8 8.883 -4.544 3.998 1.00 0.00 O ATOM 0 H GLY A 8 7.540 -0.690 3.646 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.658 -1.746 3.368 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.627 -2.315 5.025 1.00 0.00 H new ATOM 105 N MET A 9 7.331 -3.410 2.926 1.00 0.00 N ATOM 106 CA MET A 9 6.676 -4.657 2.439 1.00 0.00 C ATOM 107 C MET A 9 6.508 -4.607 0.917 1.00 0.00 C ATOM 108 O MET A 9 5.428 -4.370 0.416 1.00 0.00 O ATOM 109 CB MET A 9 5.311 -4.678 3.130 1.00 0.00 C ATOM 110 CG MET A 9 5.352 -5.643 4.317 1.00 0.00 C ATOM 111 SD MET A 9 5.423 -7.346 3.708 1.00 0.00 S ATOM 112 CE MET A 9 5.928 -8.122 5.263 1.00 0.00 C ATOM 0 H MET A 9 6.884 -2.543 2.628 1.00 0.00 H new ATOM 0 HA MET A 9 7.262 -5.548 2.663 1.00 0.00 H new ATOM 0 HB2 MET A 9 5.049 -3.676 3.471 1.00 0.00 H new ATOM 0 HB3 MET A 9 4.539 -4.986 2.424 1.00 0.00 H new ATOM 0 HG2 MET A 9 6.220 -5.432 4.941 1.00 0.00 H new ATOM 0 HG3 MET A 9 4.470 -5.505 4.942 1.00 0.00 H new ATOM 0 HE1 MET A 9 6.034 -9.197 5.116 1.00 0.00 H new ATOM 0 HE2 MET A 9 6.882 -7.704 5.585 1.00 0.00 H new ATOM 0 HE3 MET A 9 5.173 -7.933 6.026 1.00 0.00 H new HETATM 122 N NH2 A 10 7.545 -4.823 0.155 1.00 0.00 N TER 125 NH2 A 10