USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 65 hydrogens (27 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 4 DCY H2 : A 4 DCY N : A 3 ALA C :(H bumps) USER MOD NoAdj-H: A 4 DCY H : A 4 DCY N : A 3 ALA C :(H bumps) USER MOD NoAdj-H: A 6 NAL H2 : A 6 NAL N : A 5 ARG C :(H bumps) USER MOD NoAdj-H: A 6 NAL H : A 6 NAL N : A 5 ARG C :(H bumps) USER MOD NoAdj-H: A 8 LE1 HNA : A 8 LE1 N : A 7 HIS C :(H bumps) USER MOD NoAdj-H: A 8 LE1 HN : A 8 LE1 N : A 7 HIS C :(H bumps) USER MOD Single : A 7 HIS : no HD1:sc= -0.597 K(o=-0.6,f=-1.3) USER MOD Single : A 8 LE1 OXT : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 2.011 -1.915 7.160 1.00 0.00 C HETATM 2 O ACE A 1 1.197 -1.493 7.979 1.00 0.00 O HETATM 3 CH3 ACE A 1 2.570 -3.314 7.317 1.00 0.00 C HETATM 0 H1 ACE A 1 2.322 -3.906 6.436 1.00 0.00 H new HETATM 0 H2 ACE A 1 3.653 -3.263 7.427 1.00 0.00 H new HETATM 0 H3 ACE A 1 2.137 -3.782 8.201 1.00 0.00 H new ATOM 7 N ARG A 2 2.441 -1.216 6.108 1.00 0.00 N ATOM 8 CA ARG A 2 1.982 0.183 5.826 1.00 0.00 C ATOM 9 C ARG A 2 0.929 0.339 4.672 1.00 0.00 C ATOM 10 O ARG A 2 0.065 1.213 4.763 1.00 0.00 O ATOM 11 CB ARG A 2 3.227 1.126 5.771 1.00 0.00 C ATOM 12 CG ARG A 2 3.735 1.651 4.399 1.00 0.00 C ATOM 13 CD ARG A 2 5.126 2.334 4.428 1.00 0.00 C ATOM 14 NE ARG A 2 5.278 3.411 5.453 1.00 0.00 N ATOM 15 CZ ARG A 2 4.809 4.656 5.365 1.00 0.00 C ATOM 16 NH1 ARG A 2 4.979 5.450 6.382 1.00 0.00 N ATOM 17 NH2 ARG A 2 4.181 5.122 4.315 1.00 0.00 N ATOM 0 H ARG A 2 3.107 -1.579 5.426 1.00 0.00 H new ATOM 0 HA ARG A 2 1.363 0.513 6.660 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.005 1.995 6.390 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.055 0.600 6.245 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.773 0.816 3.700 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.007 2.362 4.008 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.885 1.572 4.608 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.327 2.758 3.444 1.00 0.00 H new ATOM 0 HE ARG A 2 5.790 3.170 6.302 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.460 5.114 7.216 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.631 6.408 6.345 1.00 0.00 H new ATOM 0 HH21 ARG A 2 4.028 4.522 3.505 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.845 6.085 4.307 1.00 0.00 H new ATOM 31 N ALA A 3 1.008 -0.465 3.593 1.00 0.00 N ATOM 32 CA ALA A 3 0.044 -0.415 2.452 1.00 0.00 C ATOM 33 C ALA A 3 -0.874 -1.672 2.224 1.00 0.00 C ATOM 34 O ALA A 3 -1.613 -1.696 1.235 1.00 0.00 O ATOM 35 CB ALA A 3 0.925 -0.128 1.215 1.00 0.00 C ATOM 0 H ALA A 3 1.737 -1.169 3.479 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.703 0.350 2.667 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.297 -0.074 0.326 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.444 0.821 1.350 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.656 -0.928 1.095 1.00 0.00 H new HETATM 41 N DCY A 4 -0.834 -2.723 3.071 1.00 0.00 N HETATM 42 CA DCY A 4 -1.495 -4.041 2.803 1.00 0.00 C HETATM 43 C DCY A 4 -1.135 -4.716 1.432 1.00 0.00 C HETATM 44 O DCY A 4 -2.048 -5.022 0.661 1.00 0.00 O HETATM 45 CB DCY A 4 -1.260 -4.940 4.049 1.00 0.00 C HETATM 46 SG DCY A 4 -1.135 -6.697 3.627 1.00 0.00 S HETATM 0 HB3 DCY A 4 -0.346 -4.625 4.552 1.00 0.00 H new HETATM 0 HB2 DCY A 4 -2.078 -4.797 4.755 1.00 0.00 H new HETATM 0 HA DCY A 4 -2.563 -3.874 2.664 1.00 0.00 H new ATOM 51 N ARG A 5 0.162 -4.901 1.119 1.00 0.00 N ATOM 52 CA ARG A 5 0.638 -5.416 -0.202 1.00 0.00 C ATOM 53 C ARG A 5 1.963 -6.246 -0.080 1.00 0.00 C ATOM 54 O ARG A 5 2.001 -7.391 -0.532 1.00 0.00 O ATOM 55 CB ARG A 5 0.777 -4.243 -1.230 1.00 0.00 C ATOM 56 CG ARG A 5 -0.513 -3.834 -1.990 1.00 0.00 C ATOM 57 CD ARG A 5 -0.735 -2.309 -2.067 1.00 0.00 C ATOM 58 NE ARG A 5 -2.037 -1.969 -2.714 1.00 0.00 N ATOM 59 CZ ARG A 5 -3.238 -2.024 -2.127 1.00 0.00 C ATOM 60 NH1 ARG A 5 -4.286 -1.733 -2.840 1.00 0.00 N ATOM 61 NH2 ARG A 5 -3.428 -2.357 -0.874 1.00 0.00 N ATOM 0 H ARG A 5 0.921 -4.700 1.770 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.117 -6.108 -0.576 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.153 -3.368 -0.701 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.533 -4.521 -1.965 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.470 -4.237 -3.002 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.372 -4.292 -1.501 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.707 -1.887 -1.063 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.080 -1.851 -2.628 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.008 -1.669 -3.688 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.179 -1.471 -3.820 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.215 -1.766 -2.419 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.631 -2.595 -0.283 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.373 -2.379 -0.490 1.00 0.00 H new HETATM 75 C1 NAL A 6 5.480 -2.710 0.278 1.00 0.00 C HETATM 76 C2 NAL A 6 5.104 -3.773 -0.549 1.00 0.00 C HETATM 77 C3 NAL A 6 4.305 -3.532 -1.669 1.00 0.00 C HETATM 78 C4 NAL A 6 3.824 -2.258 -1.944 1.00 0.00 C HETATM 79 C4A NAL A 6 4.165 -1.190 -1.118 1.00 0.00 C HETATM 80 C5 NAL A 6 3.688 0.100 -1.370 1.00 0.00 C HETATM 81 C6 NAL A 6 4.067 1.157 -0.550 1.00 0.00 C HETATM 82 C7 NAL A 6 4.928 0.946 0.523 1.00 0.00 C HETATM 83 C8 NAL A 6 5.413 -0.329 0.800 1.00 0.00 C HETATM 84 C8A NAL A 6 5.033 -1.412 0.006 1.00 0.00 C HETATM 85 C9 NAL A 6 5.499 -5.234 -0.210 1.00 0.00 C HETATM 86 CA NAL A 6 4.434 -6.237 0.385 1.00 0.00 C HETATM 87 C NAL A 6 4.864 -6.905 1.733 1.00 0.00 C HETATM 88 N NAL A 6 3.050 -5.664 0.469 1.00 0.00 N HETATM 89 O NAL A 6 4.962 -8.131 1.811 1.00 0.00 O HETATM 0 HA NAL A 6 4.398 -7.040 -0.351 1.00 0.00 H new HETATM 0 H92 NAL A 6 5.887 -5.682 -1.125 1.00 0.00 H new HETATM 0 H91 NAL A 6 6.327 -5.187 0.498 1.00 0.00 H new HETATM 0 H8 NAL A 6 6.091 -0.482 1.639 1.00 0.00 H new HETATM 0 H7 NAL A 6 5.225 1.786 1.151 1.00 0.00 H new HETATM 0 H6 NAL A 6 3.687 2.159 -0.749 1.00 0.00 H new HETATM 0 H5 NAL A 6 3.018 0.277 -2.211 1.00 0.00 H new HETATM 0 H4 NAL A 6 3.179 -2.094 -2.807 1.00 0.00 H new HETATM 0 H3 NAL A 6 4.055 -4.356 -2.337 1.00 0.00 H new HETATM 0 H1 NAL A 6 6.124 -2.893 1.138 1.00 0.00 H new ATOM 101 N HIS A 7 5.102 -6.102 2.787 1.00 0.00 N ATOM 102 CA HIS A 7 5.415 -6.569 4.179 1.00 0.00 C ATOM 103 C HIS A 7 4.410 -7.623 4.770 1.00 0.00 C ATOM 104 O HIS A 7 4.801 -8.744 5.099 1.00 0.00 O ATOM 105 CB HIS A 7 5.669 -5.369 5.173 1.00 0.00 C ATOM 106 CG HIS A 7 5.580 -3.897 4.719 1.00 0.00 C ATOM 107 ND1 HIS A 7 4.486 -3.343 4.075 1.00 0.00 N ATOM 108 CD2 HIS A 7 6.570 -2.915 4.887 1.00 0.00 C ATOM 109 CE1 HIS A 7 4.947 -2.077 3.860 1.00 0.00 C ATOM 110 NE2 HIS A 7 6.177 -1.703 4.330 1.00 0.00 N ATOM 0 H HIS A 7 5.085 -5.085 2.708 1.00 0.00 H new ATOM 0 HA HIS A 7 6.352 -7.115 4.072 1.00 0.00 H new ATOM 0 HB2 HIS A 7 4.963 -5.487 5.995 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.667 -5.510 5.587 1.00 0.00 H new ATOM 0 HD2 HIS A 7 7.514 -3.080 5.384 1.00 0.00 H new ATOM 0 HE1 HIS A 7 4.340 -1.368 3.317 1.00 0.00 H new ATOM 0 HE2 HIS A 7 6.660 -0.806 4.285 1.00 0.00 H new HETATM 118 O LE1 A 8 1.256 -7.599 2.658 1.00 0.00 O HETATM 119 C LE1 A 8 1.518 -8.489 3.465 1.00 0.00 C HETATM 120 CA LE1 A 8 1.982 -8.239 4.926 1.00 0.00 C HETATM 121 N LE1 A 8 3.117 -7.261 4.848 1.00 0.00 N HETATM 122 CB LE1 A 8 0.821 -7.838 5.941 1.00 0.00 C HETATM 123 C9 LE1 A 8 0.754 -8.856 7.104 1.00 0.00 C HETATM 124 C8 LE1 A 8 0.919 -6.448 6.613 1.00 0.00 C HETATM 125 SG LE1 A 8 -0.863 -7.876 5.236 1.00 0.00 S HETATM 126 OXT LE1 A 8 1.493 -9.811 3.134 1.00 0.00 O HETATM 0 HXT LE1 A 8 1.719 -9.915 2.186 1.00 0.00 H new HETATM 0 HA LE1 A 8 2.323 -9.173 5.373 1.00 0.00 H new HETATM 0 H9B LE1 A 8 0.552 -9.850 6.706 1.00 0.00 H new HETATM 0 H9A LE1 A 8 1.706 -8.864 7.636 1.00 0.00 H new HETATM 0 H9 LE1 A 8 -0.043 -8.572 7.791 1.00 0.00 H new HETATM 0 H8B LE1 A 8 1.843 -6.386 7.188 1.00 0.00 H new HETATM 0 H8A LE1 A 8 0.916 -5.673 5.847 1.00 0.00 H new HETATM 0 H8 LE1 A 8 0.067 -6.304 7.278 1.00 0.00 H new TER 136 LE1 A 8