USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 70 hydrogens (22 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 1 ARG H1 : A 1 ARG N : A 6 PHE C :(NH2R) USER MOD NoAdj-H: A 1 ARG H2 : A 1 ARG N : A 6 PHE C :(NH2R) USER MOD NoAdj-H: A 3 NAL H2 : A 3 NAL N : A 2 ARG C :(H bumps) USER MOD NoAdj-H: A 3 NAL H : A 3 NAL N : A 2 ARG C :(H bumps) USER MOD NoAdj-H: A 4 NAL H2 : A 4 NAL N : A 3 NAL C :(H bumps) USER MOD NoAdj-H: A 4 NAL H : A 4 NAL N : A 3 NAL C :(H bumps) USER MOD Single : A 1 ARG N :NH3+ 180:sc= -0.0245 (180deg=-0.0245) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.980 0.115 -3.255 1.00 0.00 N ATOM 2 CA ARG A 1 1.746 1.000 -4.396 1.00 0.00 C ATOM 3 C ARG A 1 0.346 1.660 -4.366 1.00 0.00 C ATOM 4 O ARG A 1 0.086 2.570 -5.152 1.00 0.00 O ATOM 5 CB ARG A 1 1.961 0.150 -5.665 1.00 0.00 C ATOM 6 CG ARG A 1 2.022 0.941 -6.981 1.00 0.00 C ATOM 7 CD ARG A 1 2.430 0.009 -8.128 1.00 0.00 C ATOM 8 NE ARG A 1 2.432 0.709 -9.421 1.00 0.00 N ATOM 9 CZ ARG A 1 2.866 0.188 -10.582 1.00 0.00 C ATOM 10 NH1 ARG A 1 3.374 -1.051 -10.651 1.00 0.00 N ATOM 11 NH2 ARG A 1 2.790 0.922 -11.698 1.00 0.00 N ATOM 0 H3 ARG A 1 2.931 -0.299 -3.326 1.00 0.00 H new ATOM 0 HA ARG A 1 2.441 1.839 -4.369 1.00 0.00 H new ATOM 0 HB2 ARG A 1 2.889 -0.411 -5.554 1.00 0.00 H new ATOM 0 HB3 ARG A 1 1.154 -0.579 -5.735 1.00 0.00 H new ATOM 0 HG2 ARG A 1 1.051 1.389 -7.192 1.00 0.00 H new ATOM 0 HG3 ARG A 1 2.738 1.758 -6.892 1.00 0.00 H new ATOM 0 HD2 ARG A 1 3.422 -0.397 -7.932 1.00 0.00 H new ATOM 0 HD3 ARG A 1 1.743 -0.836 -8.172 1.00 0.00 H new ATOM 0 HE ARG A 1 2.076 1.665 -9.439 1.00 0.00 H new ATOM 0 HH11 ARG A 1 3.439 -1.623 -9.809 1.00 0.00 H new ATOM 0 HH12 ARG A 1 3.696 -1.421 -11.545 1.00 0.00 H new ATOM 0 HH21 ARG A 1 2.406 1.866 -11.662 1.00 0.00 H new ATOM 0 HH22 ARG A 1 3.116 0.537 -12.585 1.00 0.00 H new ATOM 25 N ARG A 2 -0.551 1.208 -3.472 1.00 0.00 N ATOM 26 CA ARG A 2 -1.968 1.559 -3.458 1.00 0.00 C ATOM 27 C ARG A 2 -2.230 2.962 -2.889 1.00 0.00 C ATOM 28 O ARG A 2 -2.814 3.792 -3.585 1.00 0.00 O ATOM 29 CB ARG A 2 -2.765 0.498 -2.671 1.00 0.00 C ATOM 30 CG ARG A 2 -2.467 -0.958 -3.077 1.00 0.00 C ATOM 31 CD ARG A 2 -3.280 -1.969 -2.252 1.00 0.00 C ATOM 32 NE ARG A 2 -4.424 -2.484 -3.025 1.00 0.00 N ATOM 33 CZ ARG A 2 -5.268 -3.456 -2.641 1.00 0.00 C ATOM 34 NH1 ARG A 2 -5.151 -4.064 -1.453 1.00 0.00 N ATOM 35 NH2 ARG A 2 -6.245 -3.829 -3.474 1.00 0.00 N ATOM 0 H ARG A 2 -0.294 0.569 -2.719 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.305 1.577 -4.494 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.552 0.616 -1.609 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.830 0.688 -2.806 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.691 -1.091 -4.135 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.403 -1.159 -2.949 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.638 -2.797 -1.950 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.638 -1.494 -1.339 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.591 -2.062 -3.939 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.406 -3.792 -0.812 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.807 -4.799 -1.189 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.340 -3.377 -4.384 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.895 -4.565 -3.200 1.00 0.00 H new HETATM 49 C1 NAL A 3 -4.083 2.155 0.305 1.00 0.00 C HETATM 50 C2 NAL A 3 -4.484 3.174 -0.582 1.00 0.00 C HETATM 51 C3 NAL A 3 -5.598 2.957 -1.419 1.00 0.00 C HETATM 52 C4 NAL A 3 -6.295 1.737 -1.376 1.00 0.00 C HETATM 53 C4A NAL A 3 -5.882 0.717 -0.499 1.00 0.00 C HETATM 54 C5 NAL A 3 -6.569 -0.511 -0.459 1.00 0.00 C HETATM 55 C6 NAL A 3 -6.147 -1.524 0.419 1.00 0.00 C HETATM 56 C7 NAL A 3 -5.030 -1.319 1.249 1.00 0.00 C HETATM 57 C8 NAL A 3 -4.341 -0.095 1.212 1.00 0.00 C HETATM 58 C8A NAL A 3 -4.769 0.928 0.344 1.00 0.00 C HETATM 59 C9 NAL A 3 -3.708 4.487 -0.675 1.00 0.00 C HETATM 60 CA NAL A 3 -2.167 4.385 -0.828 1.00 0.00 C HETATM 61 C NAL A 3 -1.463 4.370 0.550 1.00 0.00 C HETATM 62 N NAL A 3 -1.820 3.208 -1.634 1.00 0.00 N HETATM 63 O NAL A 3 -1.735 5.236 1.381 1.00 0.00 O HETATM 0 HA NAL A 3 -1.808 5.271 -1.351 1.00 0.00 H new HETATM 0 H92 NAL A 3 -4.096 5.051 -1.523 1.00 0.00 H new HETATM 0 H91 NAL A 3 -3.922 5.071 0.220 1.00 0.00 H new HETATM 0 H8 NAL A 3 -3.475 0.063 1.855 1.00 0.00 H new HETATM 0 H7 NAL A 3 -4.699 -2.110 1.921 1.00 0.00 H new HETATM 0 H6 NAL A 3 -6.686 -2.470 0.457 1.00 0.00 H new HETATM 0 H5 NAL A 3 -7.428 -0.676 -1.109 1.00 0.00 H new HETATM 0 H4 NAL A 3 -7.158 1.581 -2.024 1.00 0.00 H new HETATM 0 H3 NAL A 3 -5.921 3.741 -2.104 1.00 0.00 H new HETATM 0 H1 NAL A 3 -3.233 2.319 0.967 1.00 0.00 H new HETATM 75 C1 NAL A 4 -0.501 0.533 4.761 1.00 0.00 C HETATM 76 C2 NAL A 4 -0.467 1.868 4.319 1.00 0.00 C HETATM 77 C3 NAL A 4 -0.045 2.884 5.200 1.00 0.00 C HETATM 78 C4 NAL A 4 0.362 2.562 6.506 1.00 0.00 C HETATM 79 C4A NAL A 4 0.332 1.226 6.946 1.00 0.00 C HETATM 80 C5 NAL A 4 0.737 0.899 8.254 1.00 0.00 C HETATM 81 C6 NAL A 4 0.688 -0.436 8.693 1.00 0.00 C HETATM 82 C7 NAL A 4 0.233 -1.446 7.829 1.00 0.00 C HETATM 83 C8 NAL A 4 -0.166 -1.125 6.519 1.00 0.00 C HETATM 84 C8A NAL A 4 -0.112 0.208 6.073 1.00 0.00 C HETATM 85 C9 NAL A 4 -0.883 2.192 2.895 1.00 0.00 C HETATM 86 CA NAL A 4 0.053 3.123 2.100 1.00 0.00 C HETATM 87 C NAL A 4 1.470 2.573 1.847 1.00 0.00 C HETATM 88 N NAL A 4 -0.579 3.390 0.805 1.00 0.00 N HETATM 89 O NAL A 4 2.139 3.096 0.953 1.00 0.00 O HETATM 0 HA NAL A 4 0.189 4.016 2.710 1.00 0.00 H new HETATM 0 H92 NAL A 4 -0.979 1.255 2.346 1.00 0.00 H new HETATM 0 H91 NAL A 4 -1.873 2.647 2.924 1.00 0.00 H new HETATM 0 H8 NAL A 4 -0.517 -1.910 5.849 1.00 0.00 H new HETATM 0 H7 NAL A 4 0.189 -2.479 8.174 1.00 0.00 H new HETATM 0 H6 NAL A 4 1.004 -0.688 9.706 1.00 0.00 H new HETATM 0 H5 NAL A 4 1.089 1.681 8.927 1.00 0.00 H new HETATM 0 H4 NAL A 4 0.702 3.349 7.179 1.00 0.00 H new HETATM 0 H3 NAL A 4 -0.034 3.922 4.868 1.00 0.00 H new HETATM 0 H1 NAL A 4 -0.831 -0.254 4.083 1.00 0.00 H new ATOM 101 N ARG A 5 1.965 1.576 2.614 1.00 0.00 N ATOM 102 CA ARG A 5 3.298 0.999 2.341 1.00 0.00 C ATOM 103 C ARG A 5 3.369 0.314 0.959 1.00 0.00 C ATOM 104 O ARG A 5 4.460 0.196 0.400 1.00 0.00 O ATOM 105 CB ARG A 5 3.885 0.119 3.483 1.00 0.00 C ATOM 106 CG ARG A 5 3.845 -1.409 3.287 1.00 0.00 C ATOM 107 CD ARG A 5 2.449 -2.022 3.143 1.00 0.00 C ATOM 108 NE ARG A 5 1.929 -2.528 4.422 1.00 0.00 N ATOM 109 CZ ARG A 5 2.044 -3.794 4.867 1.00 0.00 C ATOM 110 NH1 ARG A 5 2.680 -4.739 4.161 1.00 0.00 N ATOM 111 NH2 ARG A 5 1.510 -4.123 6.047 1.00 0.00 N ATOM 0 H ARG A 5 1.475 1.163 3.408 1.00 0.00 H new ATOM 0 HA ARG A 5 3.965 1.861 2.309 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.923 0.413 3.636 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.348 0.356 4.402 1.00 0.00 H new ATOM 0 HG2 ARG A 5 4.425 -1.658 2.399 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.343 -1.879 4.135 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.764 -1.273 2.746 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.485 -2.837 2.420 1.00 0.00 H new ATOM 0 HE ARG A 5 1.440 -1.864 5.023 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.095 -4.509 3.258 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.749 -5.689 4.527 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.022 -3.419 6.600 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.591 -5.079 6.395 1.00 0.00 H new ATOM 125 N PHE A 6 2.219 -0.105 0.401 1.00 0.00 N ATOM 126 CA PHE A 6 2.089 -0.641 -0.945 1.00 0.00 C ATOM 127 C PHE A 6 2.061 0.499 -1.977 1.00 0.00 C ATOM 128 O PHE A 6 2.052 1.683 -1.636 1.00 0.00 O ATOM 129 CB PHE A 6 0.793 -1.468 -1.055 1.00 0.00 C ATOM 130 CG PHE A 6 0.525 -2.477 0.046 1.00 0.00 C ATOM 131 CD1 PHE A 6 1.218 -3.702 0.063 1.00 0.00 C ATOM 132 CD2 PHE A 6 -0.460 -2.218 1.021 1.00 0.00 C ATOM 133 CE1 PHE A 6 0.927 -4.664 1.046 1.00 0.00 C ATOM 134 CE2 PHE A 6 -0.748 -3.179 2.005 1.00 0.00 C ATOM 135 CZ PHE A 6 -0.057 -4.403 2.016 1.00 0.00 C ATOM 0 H PHE A 6 1.330 -0.074 0.901 1.00 0.00 H new ATOM 0 HA PHE A 6 2.948 -1.280 -1.149 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.048 -0.776 -1.093 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.811 -2.001 -2.006 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.975 -3.903 -0.681 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.994 -1.279 1.012 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.459 -5.604 1.056 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.500 -2.977 2.753 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.282 -5.143 2.770 1.00 0.00 H new TER 145 PHE A 6