USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=2 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 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 HE2:sc= -0.0303 K(o=-0.03,f=-7.5!) USER MOD Single : A 8 LE1 OXT : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.604 -2.178 6.404 1.00 0.00 C HETATM 2 O ACE A 1 0.380 -2.061 6.426 1.00 0.00 O HETATM 3 CH3 ACE A 1 2.241 -3.514 6.718 1.00 0.00 C HETATM 0 H1 ACE A 1 2.823 -3.850 5.860 1.00 0.00 H new HETATM 0 H2 ACE A 1 2.896 -3.410 7.583 1.00 0.00 H new HETATM 0 H3 ACE A 1 1.463 -4.245 6.938 1.00 0.00 H new ATOM 7 N ARG A 2 2.439 -1.193 6.062 1.00 0.00 N ATOM 8 CA ARG A 2 1.976 0.209 5.797 1.00 0.00 C ATOM 9 C ARG A 2 0.947 0.423 4.625 1.00 0.00 C ATOM 10 O ARG A 2 0.112 1.325 4.703 1.00 0.00 O ATOM 11 CB ARG A 2 3.218 1.163 5.776 1.00 0.00 C ATOM 12 CG ARG A 2 3.773 1.645 4.403 1.00 0.00 C ATOM 13 CD ARG A 2 5.140 2.356 4.473 1.00 0.00 C ATOM 14 NE ARG A 2 6.232 1.349 4.586 1.00 0.00 N ATOM 15 CZ ARG A 2 7.500 1.597 4.899 1.00 0.00 C ATOM 16 NH1 ARG A 2 8.317 0.585 4.947 1.00 0.00 N ATOM 17 NH2 ARG A 2 7.969 2.790 5.161 1.00 0.00 N ATOM 0 H ARG A 2 3.445 -1.322 5.957 1.00 0.00 H new ATOM 0 HA ARG A 2 1.332 0.482 6.633 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.963 2.049 6.358 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.030 0.659 6.301 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.860 0.785 3.740 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.049 2.323 3.952 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.288 2.967 3.582 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.165 3.030 5.329 1.00 0.00 H new ATOM 0 HE ARG A 2 5.983 0.376 4.406 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.976 -0.356 4.748 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.298 0.732 5.183 1.00 0.00 H new ATOM 0 HH21 ARG A 2 7.349 3.599 5.132 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.955 2.911 5.395 1.00 0.00 H new ATOM 31 N ALA A 3 1.029 -0.390 3.556 1.00 0.00 N ATOM 32 CA ALA A 3 0.058 -0.377 2.428 1.00 0.00 C ATOM 33 C ALA A 3 -0.813 -1.669 2.220 1.00 0.00 C ATOM 34 O ALA A 3 -1.525 -1.736 1.212 1.00 0.00 O ATOM 35 CB ALA A 3 0.929 -0.060 1.191 1.00 0.00 C ATOM 0 H ALA A 3 1.771 -1.080 3.443 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.720 0.358 2.633 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.300 -0.028 0.301 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.415 0.906 1.326 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.687 -0.834 1.072 1.00 0.00 H new HETATM 41 N DCY A 4 -0.777 -2.701 3.099 1.00 0.00 N HETATM 42 CA DCY A 4 -1.439 -4.027 2.854 1.00 0.00 C HETATM 43 C DCY A 4 -1.120 -4.703 1.471 1.00 0.00 C HETATM 44 O DCY A 4 -2.050 -5.007 0.721 1.00 0.00 O HETATM 45 CB DCY A 4 -1.193 -4.955 4.082 1.00 0.00 C HETATM 46 SG DCY A 4 -0.952 -6.683 3.579 1.00 0.00 S HETATM 0 HB3 DCY A 4 -0.316 -4.610 4.630 1.00 0.00 H new HETATM 0 HB2 DCY A 4 -2.041 -4.889 4.764 1.00 0.00 H new HETATM 0 HA DCY A 4 -2.508 -3.837 2.759 1.00 0.00 H new HETATM 0 H2 DCY A 4 -0.939 -2.205 3.975 1.00 0.00 H new ATOM 51 N ARG A 5 0.170 -4.899 1.141 1.00 0.00 N ATOM 52 CA ARG A 5 0.626 -5.408 -0.189 1.00 0.00 C ATOM 53 C ARG A 5 1.952 -6.239 -0.082 1.00 0.00 C ATOM 54 O ARG A 5 1.989 -7.381 -0.543 1.00 0.00 O ATOM 55 CB ARG A 5 0.758 -4.223 -1.202 1.00 0.00 C ATOM 56 CG ARG A 5 -0.536 -3.832 -1.961 1.00 0.00 C ATOM 57 CD ARG A 5 -0.718 -2.310 -2.139 1.00 0.00 C ATOM 58 NE ARG A 5 -2.020 -1.992 -2.794 1.00 0.00 N ATOM 59 CZ ARG A 5 -3.212 -1.967 -2.188 1.00 0.00 C ATOM 60 NH1 ARG A 5 -4.266 -1.733 -2.917 1.00 0.00 N ATOM 61 NH2 ARG A 5 -3.391 -2.168 -0.905 1.00 0.00 N ATOM 0 H ARG A 5 0.938 -4.711 1.785 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.131 -6.096 -0.565 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.118 -3.347 -0.662 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.522 -4.481 -1.935 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.527 -4.305 -2.943 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.396 -4.231 -1.423 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.668 -1.820 -1.167 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.100 -1.912 -2.739 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.999 -1.775 -3.790 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.168 -1.575 -3.920 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.190 -1.707 -2.485 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.591 -2.358 -0.302 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.331 -2.134 -0.510 1.00 0.00 H new HETATM 75 C1 NAL A 6 5.477 -2.710 0.219 1.00 0.00 C HETATM 76 C2 NAL A 6 5.095 -3.785 -0.587 1.00 0.00 C HETATM 77 C3 NAL A 6 4.290 -3.560 -1.707 1.00 0.00 C HETATM 78 C4 NAL A 6 3.810 -2.287 -1.999 1.00 0.00 C HETATM 79 C4A NAL A 6 4.155 -1.208 -1.190 1.00 0.00 C HETATM 80 C5 NAL A 6 3.675 0.077 -1.454 1.00 0.00 C HETATM 81 C6 NAL A 6 4.052 1.144 -0.646 1.00 0.00 C HETATM 82 C7 NAL A 6 4.918 0.948 0.426 1.00 0.00 C HETATM 83 C8 NAL A 6 5.412 -0.321 0.711 1.00 0.00 C HETATM 84 C8A NAL A 6 5.030 -1.416 -0.067 1.00 0.00 C HETATM 85 C9 NAL A 6 5.487 -5.242 -0.224 1.00 0.00 C HETATM 86 CA NAL A 6 4.422 -6.235 0.388 1.00 0.00 C HETATM 87 C NAL A 6 4.856 -6.880 1.746 1.00 0.00 C HETATM 88 N NAL A 6 3.039 -5.658 0.465 1.00 0.00 N HETATM 89 O NAL A 6 5.020 -8.098 1.830 1.00 0.00 O HETATM 0 HA NAL A 6 4.381 -7.051 -0.334 1.00 0.00 H new HETATM 0 H92 NAL A 6 5.873 -5.706 -1.132 1.00 0.00 H new HETATM 0 H91 NAL A 6 6.315 -5.185 0.482 1.00 0.00 H new HETATM 0 H8 NAL A 6 6.100 -0.461 1.545 1.00 0.00 H new HETATM 0 H7 NAL A 6 5.211 1.795 1.047 1.00 0.00 H new HETATM 0 H6 NAL A 6 3.666 2.142 -0.854 1.00 0.00 H new HETATM 0 H5 NAL A 6 3.003 0.244 -2.296 1.00 0.00 H new HETATM 0 H4 NAL A 6 3.163 -2.134 -2.863 1.00 0.00 H new HETATM 0 H3 NAL A 6 4.034 -4.394 -2.361 1.00 0.00 H new HETATM 0 H1 NAL A 6 6.128 -2.881 1.077 1.00 0.00 H new ATOM 101 N HIS A 7 5.025 -6.064 2.804 1.00 0.00 N ATOM 102 CA HIS A 7 5.346 -6.508 4.202 1.00 0.00 C ATOM 103 C HIS A 7 4.387 -7.605 4.787 1.00 0.00 C ATOM 104 O HIS A 7 4.843 -8.688 5.156 1.00 0.00 O ATOM 105 CB HIS A 7 5.510 -5.301 5.204 1.00 0.00 C ATOM 106 CG HIS A 7 5.470 -3.848 4.705 1.00 0.00 C ATOM 107 ND1 HIS A 7 4.387 -3.297 4.046 1.00 0.00 N ATOM 108 CD2 HIS A 7 6.506 -2.907 4.782 1.00 0.00 C ATOM 109 CE1 HIS A 7 4.885 -2.067 3.745 1.00 0.00 C ATOM 110 NE2 HIS A 7 6.147 -1.718 4.156 1.00 0.00 N ATOM 0 H HIS A 7 4.943 -5.050 2.723 1.00 0.00 H new ATOM 0 HA HIS A 7 6.315 -6.995 4.099 1.00 0.00 H new ATOM 0 HB2 HIS A 7 4.728 -5.402 5.956 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.463 -5.437 5.715 1.00 0.00 H new ATOM 0 HD1 HIS A 7 3.472 -3.699 3.843 1.00 0.00 H new ATOM 0 HD2 HIS A 7 7.457 -3.082 5.263 1.00 0.00 H new ATOM 0 HE1 HIS A 7 4.287 -1.365 3.183 1.00 0.00 H new HETATM 118 O LE1 A 8 1.294 -7.852 2.589 1.00 0.00 O HETATM 119 C LE1 A 8 1.607 -8.702 3.420 1.00 0.00 C HETATM 120 CA LE1 A 8 2.011 -8.389 4.889 1.00 0.00 C HETATM 121 N LE1 A 8 3.067 -7.328 4.822 1.00 0.00 N HETATM 122 CB LE1 A 8 0.800 -8.102 5.886 1.00 0.00 C HETATM 123 C9 LE1 A 8 0.656 -9.267 6.893 1.00 0.00 C HETATM 124 C8 LE1 A 8 0.869 -6.815 6.737 1.00 0.00 C HETATM 125 SG LE1 A 8 -0.838 -7.998 5.092 1.00 0.00 S HETATM 126 OXT LE1 A 8 1.702 -10.026 3.113 1.00 0.00 O HETATM 0 HXT LE1 A 8 1.963 -10.126 2.174 1.00 0.00 H new HETATM 0 HA LE1 A 8 2.420 -9.282 5.362 1.00 0.00 H new HETATM 0 H9B LE1 A 8 0.463 -10.194 6.352 1.00 0.00 H new HETATM 0 H9A LE1 A 8 1.577 -9.367 7.467 1.00 0.00 H new HETATM 0 H9 LE1 A 8 -0.173 -9.062 7.570 1.00 0.00 H new HETATM 0 H8B LE1 A 8 1.760 -6.841 7.365 1.00 0.00 H new HETATM 0 H8A LE1 A 8 0.914 -5.946 6.080 1.00 0.00 H new HETATM 0 H8 LE1 A 8 -0.018 -6.748 7.367 1.00 0.00 H new TER 136 LE1 A 8