USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, 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 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+ -117:sc= -0.753 (180deg=-3.93!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.917 -0.269 -3.406 1.00 0.00 N ATOM 2 CA ARG A 1 1.810 0.552 -4.611 1.00 0.00 C ATOM 3 C ARG A 1 0.439 1.269 -4.701 1.00 0.00 C ATOM 4 O ARG A 1 0.012 1.611 -5.804 1.00 0.00 O ATOM 5 CB ARG A 1 2.020 -0.341 -5.855 1.00 0.00 C ATOM 6 CG ARG A 1 3.158 -1.380 -5.832 1.00 0.00 C ATOM 7 CD ARG A 1 4.553 -0.839 -5.487 1.00 0.00 C ATOM 8 NE ARG A 1 4.833 -0.928 -4.045 1.00 0.00 N ATOM 9 CZ ARG A 1 6.048 -0.880 -3.473 1.00 0.00 C ATOM 10 NH1 ARG A 1 7.159 -0.688 -4.196 1.00 0.00 N ATOM 11 NH2 ARG A 1 6.149 -1.033 -2.148 1.00 0.00 N ATOM 0 H3 ARG A 1 2.682 0.097 -2.804 1.00 0.00 H new ATOM 0 HA ARG A 1 2.580 1.323 -4.567 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.088 -0.875 -6.041 1.00 0.00 H new ATOM 0 HB3 ARG A 1 2.188 0.315 -6.709 1.00 0.00 H new ATOM 0 HG2 ARG A 1 2.901 -2.155 -5.110 1.00 0.00 H new ATOM 0 HG3 ARG A 1 3.207 -1.859 -6.810 1.00 0.00 H new ATOM 0 HD2 ARG A 1 5.307 -1.400 -6.039 1.00 0.00 H new ATOM 0 HD3 ARG A 1 4.630 0.200 -5.809 1.00 0.00 H new ATOM 0 HE ARG A 1 4.032 -1.036 -3.423 1.00 0.00 H new ATOM 0 HH11 ARG A 1 7.096 -0.574 -5.208 1.00 0.00 H new ATOM 0 HH12 ARG A 1 8.068 -0.656 -3.735 1.00 0.00 H new ATOM 0 HH21 ARG A 1 5.311 -1.184 -1.587 1.00 0.00 H new ATOM 0 HH22 ARG A 1 7.064 -0.999 -1.699 1.00 0.00 H new ATOM 25 N ARG A 2 -0.262 1.473 -3.568 1.00 0.00 N ATOM 26 CA ARG A 2 -1.670 1.859 -3.533 1.00 0.00 C ATOM 27 C ARG A 2 -1.939 3.151 -2.748 1.00 0.00 C ATOM 28 O ARG A 2 -2.371 4.124 -3.366 1.00 0.00 O ATOM 29 CB ARG A 2 -2.520 0.693 -2.980 1.00 0.00 C ATOM 30 CG ARG A 2 -2.234 -0.684 -3.612 1.00 0.00 C ATOM 31 CD ARG A 2 -3.009 -1.831 -2.939 1.00 0.00 C ATOM 32 NE ARG A 2 -4.448 -1.851 -3.258 1.00 0.00 N ATOM 33 CZ ARG A 2 -4.993 -2.202 -4.437 1.00 0.00 C ATOM 34 NH1 ARG A 2 -4.242 -2.562 -5.489 1.00 0.00 N ATOM 35 NH2 ARG A 2 -6.324 -2.201 -4.564 1.00 0.00 N ATOM 0 H ARG A 2 0.150 1.370 -2.640 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.961 2.075 -4.561 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.356 0.623 -1.905 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.574 0.931 -3.127 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.492 -0.652 -4.671 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.165 -0.890 -3.550 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.567 -2.781 -3.241 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.888 -1.753 -1.859 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.090 -1.573 -2.516 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.225 -2.575 -5.409 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.688 -2.822 -6.369 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.912 -1.937 -3.773 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.752 -2.465 -5.452 1.00 0.00 H new HETATM 49 C1 NAL A 3 -3.926 1.776 0.255 1.00 0.00 C HETATM 50 C2 NAL A 3 -4.423 2.837 -0.530 1.00 0.00 C HETATM 51 C3 NAL A 3 -5.551 2.614 -1.346 1.00 0.00 C HETATM 52 C4 NAL A 3 -6.169 1.352 -1.382 1.00 0.00 C HETATM 53 C4A NAL A 3 -5.663 0.295 -0.603 1.00 0.00 C HETATM 54 C5 NAL A 3 -6.275 -0.973 -0.638 1.00 0.00 C HETATM 55 C6 NAL A 3 -5.754 -2.027 0.133 1.00 0.00 C HETATM 56 C7 NAL A 3 -4.623 -1.817 0.942 1.00 0.00 C HETATM 57 C8 NAL A 3 -4.014 -0.551 0.985 1.00 0.00 C HETATM 58 C8A NAL A 3 -4.533 0.508 0.215 1.00 0.00 C HETATM 59 C9 NAL A 3 -3.755 4.213 -0.529 1.00 0.00 C HETATM 60 CA NAL A 3 -2.203 4.259 -0.555 1.00 0.00 C HETATM 61 C NAL A 3 -1.628 4.273 0.880 1.00 0.00 C HETATM 62 N NAL A 3 -1.715 3.174 -1.419 1.00 0.00 N HETATM 63 O NAL A 3 -2.086 5.082 1.689 1.00 0.00 O HETATM 0 HA NAL A 3 -1.841 5.189 -0.993 1.00 0.00 H new HETATM 0 H92 NAL A 3 -4.122 4.765 -1.394 1.00 0.00 H new HETATM 0 H91 NAL A 3 -4.092 4.749 0.358 1.00 0.00 H new HETATM 0 H8 NAL A 3 -3.139 -0.389 1.615 1.00 0.00 H new HETATM 0 H7 NAL A 3 -4.218 -2.636 1.536 1.00 0.00 H new HETATM 0 H6 NAL A 3 -6.227 -3.008 0.104 1.00 0.00 H new HETATM 0 H5 NAL A 3 -7.153 -1.137 -1.263 1.00 0.00 H new HETATM 0 H4 NAL A 3 -7.042 1.192 -2.015 1.00 0.00 H new HETATM 0 H3 NAL A 3 -5.947 3.427 -1.954 1.00 0.00 H new HETATM 0 H1 NAL A 3 -3.062 1.940 0.899 1.00 0.00 H new HETATM 75 C1 NAL A 4 -0.016 0.067 4.326 1.00 0.00 C HETATM 76 C2 NAL A 4 -0.456 1.399 4.447 1.00 0.00 C HETATM 77 C3 NAL A 4 -0.300 2.074 5.672 1.00 0.00 C HETATM 78 C4 NAL A 4 0.306 1.425 6.764 1.00 0.00 C HETATM 79 C4A NAL A 4 0.776 0.104 6.632 1.00 0.00 C HETATM 80 C5 NAL A 4 1.417 -0.541 7.707 1.00 0.00 C HETATM 81 C6 NAL A 4 1.910 -1.849 7.554 1.00 0.00 C HETATM 82 C7 NAL A 4 1.770 -2.517 6.324 1.00 0.00 C HETATM 83 C8 NAL A 4 1.125 -1.880 5.250 1.00 0.00 C HETATM 84 C8A NAL A 4 0.618 -0.576 5.404 1.00 0.00 C HETATM 85 C9 NAL A 4 -1.061 2.104 3.244 1.00 0.00 C HETATM 86 CA NAL A 4 -0.205 3.224 2.612 1.00 0.00 C HETATM 87 C NAL A 4 1.292 2.902 2.689 1.00 0.00 C HETATM 88 N NAL A 4 -0.658 3.409 1.226 1.00 0.00 N HETATM 89 O NAL A 4 2.020 3.577 3.415 1.00 0.00 O HETATM 0 HA NAL A 4 -0.336 4.153 3.167 1.00 0.00 H new HETATM 0 H92 NAL A 4 -1.269 1.357 2.478 1.00 0.00 H new HETATM 0 H91 NAL A 4 -2.019 2.531 3.542 1.00 0.00 H new HETATM 0 H8 NAL A 4 1.017 -2.397 4.296 1.00 0.00 H new HETATM 0 H7 NAL A 4 2.161 -3.527 6.204 1.00 0.00 H new HETATM 0 H6 NAL A 4 2.402 -2.346 8.390 1.00 0.00 H new HETATM 0 H5 NAL A 4 1.531 -0.025 8.660 1.00 0.00 H new HETATM 0 H4 NAL A 4 0.412 1.947 7.715 1.00 0.00 H new HETATM 0 H3 NAL A 4 -0.649 3.101 5.775 1.00 0.00 H new HETATM 0 H1 NAL A 4 -0.168 -0.470 3.390 1.00 0.00 H new ATOM 101 N ARG A 5 1.741 1.880 1.949 1.00 0.00 N ATOM 102 CA ARG A 5 3.121 1.388 1.920 1.00 0.00 C ATOM 103 C ARG A 5 3.304 0.478 0.696 1.00 0.00 C ATOM 104 O ARG A 5 4.400 0.417 0.140 1.00 0.00 O ATOM 105 CB ARG A 5 3.454 0.728 3.278 1.00 0.00 C ATOM 106 CG ARG A 5 4.482 -0.411 3.310 1.00 0.00 C ATOM 107 CD ARG A 5 3.893 -1.729 2.781 1.00 0.00 C ATOM 108 NE ARG A 5 4.201 -2.861 3.667 1.00 0.00 N ATOM 109 CZ ARG A 5 4.171 -4.157 3.318 1.00 0.00 C ATOM 110 NH1 ARG A 5 3.932 -4.540 2.057 1.00 0.00 N ATOM 111 NH2 ARG A 5 4.381 -5.090 4.253 1.00 0.00 N ATOM 0 H ARG A 5 1.126 1.353 1.329 1.00 0.00 H new ATOM 0 HA ARG A 5 3.841 2.198 1.800 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.807 1.511 3.949 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.523 0.345 3.697 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.349 -0.134 2.711 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.833 -0.554 4.332 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.812 -1.630 2.681 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.288 -1.929 1.785 1.00 0.00 H new ATOM 0 HE ARG A 5 4.460 -2.643 4.629 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.767 -3.840 1.334 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.915 -5.532 1.820 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.561 -4.813 5.218 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.361 -6.078 4.001 1.00 0.00 H new ATOM 125 N PHE A 6 2.220 -0.179 0.247 1.00 0.00 N ATOM 126 CA PHE A 6 2.121 -0.855 -1.039 1.00 0.00 C ATOM 127 C PHE A 6 2.130 0.194 -2.170 1.00 0.00 C ATOM 128 O PHE A 6 2.298 1.394 -1.939 1.00 0.00 O ATOM 129 CB PHE A 6 0.820 -1.682 -1.077 1.00 0.00 C ATOM 130 CG PHE A 6 0.692 -2.759 -0.018 1.00 0.00 C ATOM 131 CD1 PHE A 6 1.252 -4.032 -0.242 1.00 0.00 C ATOM 132 CD2 PHE A 6 -0.039 -2.514 1.160 1.00 0.00 C ATOM 133 CE1 PHE A 6 1.077 -5.056 0.705 1.00 0.00 C ATOM 134 CE2 PHE A 6 -0.208 -3.538 2.109 1.00 0.00 C ATOM 135 CZ PHE A 6 0.351 -4.808 1.883 1.00 0.00 C ATOM 0 H PHE A 6 1.364 -0.251 0.796 1.00 0.00 H new ATOM 0 HA PHE A 6 2.970 -1.525 -1.177 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.025 -1.000 -0.979 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.739 -2.151 -2.057 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.817 -4.222 -1.143 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.470 -1.539 1.335 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.500 -6.034 0.528 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.768 -3.348 3.013 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.223 -5.593 2.614 1.00 0.00 H new TER 145 PHE A 6