USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=1 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 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+ -130:sc= -0.0255 (180deg=-1.27) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.949 0.053 -3.409 1.00 0.00 N ATOM 2 CA ARG A 1 1.577 0.799 -4.614 1.00 0.00 C ATOM 3 C ARG A 1 0.223 1.528 -4.487 1.00 0.00 C ATOM 4 O ARG A 1 -0.033 2.447 -5.262 1.00 0.00 O ATOM 5 CB ARG A 1 1.495 -0.170 -5.811 1.00 0.00 C ATOM 6 CG ARG A 1 2.840 -0.818 -6.164 1.00 0.00 C ATOM 7 CD ARG A 1 2.700 -1.687 -7.421 1.00 0.00 C ATOM 8 NE ARG A 1 3.969 -2.332 -7.768 1.00 0.00 N ATOM 9 CZ ARG A 1 4.204 -3.039 -8.890 1.00 0.00 C ATOM 10 NH1 ARG A 1 3.260 -3.214 -9.822 1.00 0.00 N ATOM 11 NH2 ARG A 1 5.410 -3.584 -9.085 1.00 0.00 N ATOM 0 H1 ARG A 1 2.922 0.298 -3.136 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.889 -0.968 -3.600 1.00 0.00 H new ATOM 0 HA ARG A 1 2.347 1.556 -4.760 1.00 0.00 H new ATOM 0 HB2 ARG A 1 0.771 -0.953 -5.586 1.00 0.00 H new ATOM 0 HB3 ARG A 1 1.121 0.370 -6.681 1.00 0.00 H new ATOM 0 HG2 ARG A 1 3.591 -0.046 -6.330 1.00 0.00 H new ATOM 0 HG3 ARG A 1 3.188 -1.427 -5.330 1.00 0.00 H new ATOM 0 HD2 ARG A 1 1.936 -2.447 -7.257 1.00 0.00 H new ATOM 0 HD3 ARG A 1 2.363 -1.072 -8.255 1.00 0.00 H new ATOM 0 HE ARG A 1 4.738 -2.238 -7.105 1.00 0.00 H new ATOM 0 HH11 ARG A 1 2.334 -2.807 -9.692 1.00 0.00 H new ATOM 0 HH12 ARG A 1 3.467 -3.754 -10.662 1.00 0.00 H new ATOM 0 HH21 ARG A 1 6.143 -3.463 -8.387 1.00 0.00 H new ATOM 0 HH22 ARG A 1 5.596 -4.121 -9.932 1.00 0.00 H new ATOM 25 N ARG A 2 -0.645 1.116 -3.546 1.00 0.00 N ATOM 26 CA ARG A 2 -2.033 1.555 -3.460 1.00 0.00 C ATOM 27 C ARG A 2 -2.169 2.971 -2.872 1.00 0.00 C ATOM 28 O ARG A 2 -2.710 3.842 -3.545 1.00 0.00 O ATOM 29 CB ARG A 2 -2.873 0.541 -2.666 1.00 0.00 C ATOM 30 CG ARG A 2 -2.774 -0.903 -3.188 1.00 0.00 C ATOM 31 CD ARG A 2 -3.636 -1.836 -2.330 1.00 0.00 C ATOM 32 NE ARG A 2 -3.610 -3.215 -2.837 1.00 0.00 N ATOM 33 CZ ARG A 2 -2.643 -4.124 -2.616 1.00 0.00 C ATOM 34 NH1 ARG A 2 -1.567 -3.847 -1.866 1.00 0.00 N ATOM 35 NH2 ARG A 2 -2.756 -5.340 -3.162 1.00 0.00 N ATOM 0 H ARG A 2 -0.387 0.455 -2.813 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.418 1.604 -4.479 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.557 0.561 -1.623 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.917 0.853 -2.689 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.102 -0.945 -4.227 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.736 -1.234 -3.168 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.278 -1.819 -1.301 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.663 -1.472 -2.316 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.400 -3.511 -3.411 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.464 -2.924 -1.443 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.852 -4.559 -1.718 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.567 -5.568 -3.737 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.031 -6.040 -3.003 1.00 0.00 H new HETATM 49 C1 NAL A 3 -3.893 2.279 0.423 1.00 0.00 C HETATM 50 C2 NAL A 3 -4.304 3.310 -0.434 1.00 0.00 C HETATM 51 C3 NAL A 3 -5.488 3.147 -1.173 1.00 0.00 C HETATM 52 C4 NAL A 3 -6.244 1.968 -1.071 1.00 0.00 C HETATM 53 C4A NAL A 3 -5.807 0.926 -0.221 1.00 0.00 C HETATM 54 C5 NAL A 3 -6.545 -0.275 -0.127 1.00 0.00 C HETATM 55 C6 NAL A 3 -6.091 -1.304 0.715 1.00 0.00 C HETATM 56 C7 NAL A 3 -4.907 -1.152 1.452 1.00 0.00 C HETATM 57 C8 NAL A 3 -4.174 0.042 1.357 1.00 0.00 C HETATM 58 C8A NAL A 3 -4.621 1.086 0.529 1.00 0.00 C HETATM 59 C9 NAL A 3 -3.466 4.586 -0.596 1.00 0.00 C HETATM 60 CA NAL A 3 -1.945 4.405 -0.851 1.00 0.00 C HETATM 61 C NAL A 3 -1.173 4.464 0.481 1.00 0.00 C HETATM 62 N NAL A 3 -1.702 3.190 -1.630 1.00 0.00 N HETATM 63 O NAL A 3 -1.113 5.531 1.098 1.00 0.00 O HETATM 0 HA NAL A 3 -1.564 5.228 -1.456 1.00 0.00 H new HETATM 0 H92 NAL A 3 -3.882 5.161 -1.423 1.00 0.00 H new HETATM 0 H91 NAL A 3 -3.589 5.188 0.304 1.00 0.00 H new HETATM 0 H8 NAL A 3 -3.253 0.160 1.929 1.00 0.00 H new HETATM 0 H7 NAL A 3 -4.557 -1.958 2.097 1.00 0.00 H new HETATM 0 H6 NAL A 3 -6.663 -2.228 0.796 1.00 0.00 H new HETATM 0 H5 NAL A 3 -7.461 -0.403 -0.704 1.00 0.00 H new HETATM 0 H4 NAL A 3 -7.164 1.857 -1.645 1.00 0.00 H new HETATM 0 H3 NAL A 3 -5.824 3.946 -1.834 1.00 0.00 H new HETATM 0 H1 NAL A 3 -2.989 2.408 1.019 1.00 0.00 H new HETATM 75 C1 NAL A 4 -0.916 0.931 4.676 1.00 0.00 C HETATM 76 C2 NAL A 4 -0.741 2.325 4.611 1.00 0.00 C HETATM 77 C3 NAL A 4 -0.255 3.021 5.731 1.00 0.00 C HETATM 78 C4 NAL A 4 0.047 2.321 6.913 1.00 0.00 C HETATM 79 C4A NAL A 4 -0.174 0.931 6.992 1.00 0.00 C HETATM 80 C5 NAL A 4 0.117 0.232 8.181 1.00 0.00 C HETATM 81 C6 NAL A 4 -0.128 -1.152 8.247 1.00 0.00 C HETATM 82 C7 NAL A 4 -0.658 -1.839 7.138 1.00 0.00 C HETATM 83 C8 NAL A 4 -0.933 -1.151 5.942 1.00 0.00 C HETATM 84 C8A NAL A 4 -0.680 0.234 5.870 1.00 0.00 C HETATM 85 C9 NAL A 4 -1.111 3.048 3.327 1.00 0.00 C HETATM 86 CA NAL A 4 0.001 3.172 2.275 1.00 0.00 C HETATM 87 C NAL A 4 0.847 1.902 2.242 1.00 0.00 C HETATM 88 N NAL A 4 -0.598 3.341 0.951 1.00 0.00 N HETATM 89 O NAL A 4 0.319 0.831 1.929 1.00 0.00 O HETATM 0 HA NAL A 4 0.623 4.028 2.535 1.00 0.00 H new HETATM 0 H92 NAL A 4 -1.956 2.530 2.873 1.00 0.00 H new HETATM 0 H91 NAL A 4 -1.453 4.051 3.584 1.00 0.00 H new HETATM 0 H8 NAL A 4 -1.337 -1.683 5.081 1.00 0.00 H new HETATM 0 H7 NAL A 4 -0.856 -2.909 7.206 1.00 0.00 H new HETATM 0 H6 NAL A 4 0.094 -1.697 9.164 1.00 0.00 H new HETATM 0 H5 NAL A 4 0.528 0.759 9.042 1.00 0.00 H new HETATM 0 H4 NAL A 4 0.454 2.856 7.771 1.00 0.00 H new HETATM 0 H3 NAL A 4 -0.112 4.101 5.684 1.00 0.00 H new HETATM 0 H1 NAL A 4 -1.239 0.386 3.789 1.00 0.00 H new ATOM 101 N ARG A 5 2.148 2.034 2.568 1.00 0.00 N ATOM 102 CA ARG A 5 3.245 1.063 2.461 1.00 0.00 C ATOM 103 C ARG A 5 3.228 0.043 1.281 1.00 0.00 C ATOM 104 O ARG A 5 3.998 -0.915 1.281 1.00 0.00 O ATOM 105 CB ARG A 5 3.685 0.538 3.844 1.00 0.00 C ATOM 106 CG ARG A 5 2.732 -0.338 4.655 1.00 0.00 C ATOM 107 CD ARG A 5 2.316 -1.615 3.927 1.00 0.00 C ATOM 108 NE ARG A 5 1.710 -2.578 4.861 1.00 0.00 N ATOM 109 CZ ARG A 5 2.215 -3.771 5.219 1.00 0.00 C ATOM 110 NH1 ARG A 5 3.373 -4.233 4.724 1.00 0.00 N ATOM 111 NH2 ARG A 5 1.537 -4.518 6.095 1.00 0.00 N ATOM 0 H ARG A 5 2.487 2.916 2.952 1.00 0.00 H new ATOM 0 HA ARG A 5 4.081 1.652 2.085 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.606 -0.027 3.701 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.935 1.404 4.458 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.209 -0.605 5.598 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.840 0.239 4.901 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.606 -1.373 3.136 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.185 -2.065 3.448 1.00 0.00 H new ATOM 0 HE ARG A 5 0.818 -2.313 5.278 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.900 -3.674 4.053 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.726 -5.143 5.018 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.654 -4.180 6.478 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.902 -5.427 6.381 1.00 0.00 H new ATOM 125 N PHE A 6 2.403 0.291 0.248 1.00 0.00 N ATOM 126 CA PHE A 6 2.275 -0.417 -1.012 1.00 0.00 C ATOM 127 C PHE A 6 2.133 0.583 -2.184 1.00 0.00 C ATOM 128 O PHE A 6 2.132 1.796 -1.980 1.00 0.00 O ATOM 129 CB PHE A 6 1.035 -1.342 -1.011 1.00 0.00 C ATOM 130 CG PHE A 6 0.775 -2.201 0.212 1.00 0.00 C ATOM 131 CD1 PHE A 6 1.673 -3.227 0.562 1.00 0.00 C ATOM 132 CD2 PHE A 6 -0.422 -2.043 0.941 1.00 0.00 C ATOM 133 CE1 PHE A 6 1.377 -4.085 1.635 1.00 0.00 C ATOM 134 CE2 PHE A 6 -0.714 -2.898 2.017 1.00 0.00 C ATOM 135 CZ PHE A 6 0.183 -3.924 2.359 1.00 0.00 C ATOM 0 H PHE A 6 1.750 1.073 0.292 1.00 0.00 H new ATOM 0 HA PHE A 6 3.176 -1.017 -1.137 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.156 -0.718 -1.171 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.116 -2.006 -1.872 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.590 -3.355 0.006 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.117 -1.262 0.671 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.068 -4.870 1.904 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.626 -2.767 2.580 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.045 -4.589 3.179 1.00 0.00 H new TER 145 PHE A 6