USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 83 hydrogens (34 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 ALA H1 : A 1 ALA N : A 10 GLU C :(NH2R) USER MOD NoAdj-H: A 1 ALA H2 : A 1 ALA N : A 10 GLU C :(NH2R) USER MOD NoAdj-H: A 4 DVA H2 : A 4 DVA N : A 3 ARG C :(H bumps) USER MOD NoAdj-H: A 4 DVA H : A 4 DVA N : A 3 ARG C :(H bumps) USER MOD NoAdj-H: A 5 DPR H : A 5 DPR N : A 4 DVA C :(H bumps) USER MOD NoAdj-H: A 7 DLE H2 : A 7 DLE N : A 6 ARG C :(H bumps) USER MOD NoAdj-H: A 7 DLE H : A 7 DLE N : A 6 ARG C :(H bumps) USER MOD NoAdj-H: A 8 DTH HN2 : A 8 DTH N : A 7 DLE C :(H bumps) USER MOD Single : A 1 ALA N :NH3+ -177:sc= -0.0606 (180deg=-0.0645) USER MOD Single : A 8 DTH OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.697 25.407 12.960 1.00 0.00 N ATOM 2 CA ALA A 1 23.573 26.835 13.153 1.00 0.00 C ATOM 3 C ALA A 1 22.397 27.172 14.058 1.00 0.00 C ATOM 4 O ALA A 1 22.377 28.260 14.620 1.00 0.00 O ATOM 5 CB ALA A 1 23.461 27.567 11.811 1.00 0.00 C ATOM 0 H3 ALA A 1 24.537 25.207 12.381 1.00 0.00 H new ATOM 0 HA ALA A 1 24.481 27.179 13.648 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.369 28.639 11.988 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.353 27.373 11.215 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.581 27.211 11.275 1.00 0.00 H new ATOM 11 N ALA A 2 21.399 26.288 14.150 1.00 0.00 N ATOM 12 CA ALA A 2 20.236 26.345 15.005 1.00 0.00 C ATOM 13 C ALA A 2 20.444 26.124 16.495 1.00 0.00 C ATOM 14 O ALA A 2 19.532 26.390 17.267 1.00 0.00 O ATOM 15 CB ALA A 2 19.250 25.314 14.450 1.00 0.00 C ATOM 0 H ALA A 2 21.395 25.446 13.574 1.00 0.00 H new ATOM 0 HA ALA A 2 19.879 27.374 14.974 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.346 25.311 15.059 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.995 25.571 13.422 1.00 0.00 H new ATOM 0 HB3 ALA A 2 19.707 24.324 14.474 1.00 0.00 H new ATOM 21 N ARG A 3 21.625 25.614 16.832 1.00 0.00 N ATOM 22 CA ARG A 3 21.914 25.130 18.167 1.00 0.00 C ATOM 23 C ARG A 3 23.360 25.382 18.574 1.00 0.00 C ATOM 24 O ARG A 3 23.572 25.580 19.770 1.00 0.00 O ATOM 25 CB ARG A 3 21.421 23.712 18.443 1.00 0.00 C ATOM 26 CG ARG A 3 22.107 22.606 17.649 1.00 0.00 C ATOM 27 CD ARG A 3 21.502 21.271 18.054 1.00 0.00 C ATOM 28 NE ARG A 3 22.169 20.220 17.293 1.00 0.00 N ATOM 29 CZ ARG A 3 21.799 18.943 17.085 1.00 0.00 C ATOM 30 NH1 ARG A 3 22.488 18.129 16.278 1.00 0.00 N ATOM 31 NH2 ARG A 3 20.664 18.415 17.565 1.00 0.00 N ATOM 0 H ARG A 3 22.406 25.527 16.182 1.00 0.00 H new ATOM 0 HA ARG A 3 21.309 25.739 18.838 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.548 23.503 19.505 1.00 0.00 H new ATOM 0 HB3 ARG A 3 20.352 23.672 18.236 1.00 0.00 H new ATOM 0 HG2 ARG A 3 21.977 22.771 16.580 1.00 0.00 H new ATOM 0 HG3 ARG A 3 23.179 22.610 17.844 1.00 0.00 H new ATOM 0 HD2 ARG A 3 21.629 21.105 19.124 1.00 0.00 H new ATOM 0 HD3 ARG A 3 20.430 21.263 17.855 1.00 0.00 H new ATOM 0 HE ARG A 3 23.047 20.494 16.853 1.00 0.00 H new ATOM 0 HH11 ARG A 3 23.321 18.471 15.799 1.00 0.00 H new ATOM 0 HH12 ARG A 3 22.181 17.166 16.142 1.00 0.00 H new ATOM 0 HH21 ARG A 3 20.029 18.989 18.120 1.00 0.00 H new ATOM 0 HH22 ARG A 3 20.435 17.439 17.375 1.00 0.00 H new HETATM 45 N DVA A 4 24.360 25.433 17.695 1.00 0.00 N HETATM 46 CA DVA A 4 25.584 26.199 17.630 1.00 0.00 C HETATM 47 CB DVA A 4 25.336 27.561 16.979 1.00 0.00 C HETATM 48 CG1 DVA A 4 24.195 28.299 17.675 1.00 0.00 C HETATM 49 CG2 DVA A 4 26.567 28.463 16.935 1.00 0.00 C HETATM 50 C DVA A 4 26.687 25.382 16.980 1.00 0.00 C HETATM 51 O DVA A 4 26.890 25.441 15.771 1.00 0.00 O HETATM 0 HG23 DVA A 4 26.916 28.651 17.950 1.00 0.00 H new HETATM 0 HG22 DVA A 4 27.356 27.974 16.364 1.00 0.00 H new HETATM 0 HG21 DVA A 4 26.308 29.409 16.459 1.00 0.00 H new HETATM 0 HG13 DVA A 4 23.283 27.707 17.605 1.00 0.00 H new HETATM 0 HG12 DVA A 4 24.448 28.454 18.724 1.00 0.00 H new HETATM 0 HG11 DVA A 4 24.039 29.264 17.193 1.00 0.00 H new HETATM 0 HB DVA A 4 25.068 27.338 15.946 1.00 0.00 H new HETATM 0 HA DVA A 4 25.936 26.420 18.637 1.00 0.00 H new HETATM 61 N DPR A 5 27.416 24.549 17.718 1.00 0.00 N HETATM 62 CA DPR A 5 28.435 23.646 17.215 1.00 0.00 C HETATM 63 CB DPR A 5 28.664 22.566 18.272 1.00 0.00 C HETATM 64 CG DPR A 5 28.373 23.391 19.530 1.00 0.00 C HETATM 65 CD DPR A 5 27.279 24.384 19.156 1.00 0.00 C HETATM 66 C DPR A 5 29.777 24.206 16.755 1.00 0.00 C HETATM 67 O DPR A 5 30.072 25.345 17.109 1.00 0.00 O HETATM 0 HG3 DPR A 5 28.049 22.748 20.349 1.00 0.00 H new HETATM 0 HG2 DPR A 5 29.269 23.911 19.868 1.00 0.00 H new HETATM 0 HD3 DPR A 5 27.407 25.332 19.679 1.00 0.00 H new HETATM 0 HD2 DPR A 5 26.292 24.005 19.420 1.00 0.00 H new HETATM 0 HB3 DPR A 5 27.988 21.718 18.160 1.00 0.00 H new HETATM 0 HB2 DPR A 5 29.679 22.169 18.255 1.00 0.00 H new HETATM 0 HA DPR A 5 28.017 23.285 16.275 1.00 0.00 H new ATOM 75 N ARG A 6 30.555 23.464 15.968 1.00 0.00 N ATOM 76 CA ARG A 6 31.567 24.024 15.098 1.00 0.00 C ATOM 77 C ARG A 6 30.929 24.832 13.977 1.00 0.00 C ATOM 78 O ARG A 6 31.441 25.897 13.628 1.00 0.00 O ATOM 79 CB ARG A 6 32.408 22.884 14.522 1.00 0.00 C ATOM 80 CG ARG A 6 33.391 22.226 15.489 1.00 0.00 C ATOM 81 CD ARG A 6 34.561 21.525 14.789 1.00 0.00 C ATOM 82 NE ARG A 6 34.140 20.316 14.079 1.00 0.00 N ATOM 83 CZ ARG A 6 33.942 19.117 14.650 1.00 0.00 C ATOM 84 NH1 ARG A 6 34.095 17.994 13.922 1.00 0.00 N ATOM 85 NH2 ARG A 6 33.753 18.904 15.957 1.00 0.00 N ATOM 0 H ARG A 6 30.493 22.447 15.922 1.00 0.00 H new ATOM 0 HA ARG A 6 32.204 24.698 15.671 1.00 0.00 H new ATOM 0 HB2 ARG A 6 31.733 22.117 14.142 1.00 0.00 H new ATOM 0 HB3 ARG A 6 32.968 23.267 13.669 1.00 0.00 H new ATOM 0 HG2 ARG A 6 33.785 22.984 16.166 1.00 0.00 H new ATOM 0 HG3 ARG A 6 32.856 21.499 16.100 1.00 0.00 H new ATOM 0 HD2 ARG A 6 35.025 22.214 14.084 1.00 0.00 H new ATOM 0 HD3 ARG A 6 35.320 21.265 15.527 1.00 0.00 H new ATOM 0 HE ARG A 6 33.985 20.390 13.074 1.00 0.00 H new ATOM 0 HH11 ARG A 6 34.361 18.056 12.939 1.00 0.00 H new ATOM 0 HH12 ARG A 6 33.945 17.082 14.354 1.00 0.00 H new ATOM 0 HH21 ARG A 6 33.752 19.690 16.607 1.00 0.00 H new ATOM 0 HH22 ARG A 6 33.610 17.955 16.304 1.00 0.00 H new HETATM 99 N DLE A 7 29.870 24.275 13.392 1.00 0.00 N HETATM 100 CA DLE A 7 29.298 24.633 12.115 1.00 0.00 C HETATM 101 CB DLE A 7 28.132 25.620 12.210 1.00 0.00 C HETATM 102 CG DLE A 7 28.465 27.071 12.544 1.00 0.00 C HETATM 103 CD1 DLE A 7 29.199 27.836 11.442 1.00 0.00 C HETATM 104 CD2 DLE A 7 27.161 27.722 12.988 1.00 0.00 C HETATM 105 C DLE A 7 28.812 23.383 11.403 1.00 0.00 C HETATM 106 O DLE A 7 28.454 22.447 12.115 1.00 0.00 O HETATM 0 HD23 DLE A 7 26.432 27.666 12.179 1.00 0.00 H new HETATM 0 HD22 DLE A 7 26.773 27.200 13.863 1.00 0.00 H new HETATM 0 HD21 DLE A 7 27.343 28.767 13.240 1.00 0.00 H new HETATM 0 HD13 DLE A 7 30.145 27.341 11.224 1.00 0.00 H new HETATM 0 HD12 DLE A 7 28.584 27.856 10.542 1.00 0.00 H new HETATM 0 HD11 DLE A 7 29.391 28.856 11.773 1.00 0.00 H new HETATM 0 HG DLE A 7 29.201 27.100 13.347 1.00 0.00 H new HETATM 0 HB3 DLE A 7 27.601 25.607 11.258 1.00 0.00 H new HETATM 0 HB2 DLE A 7 27.439 25.251 12.966 1.00 0.00 H new HETATM 0 HA DLE A 7 30.095 25.128 11.560 1.00 0.00 H new HETATM 118 N DTH A 8 28.673 23.419 10.080 1.00 0.00 N HETATM 119 CA DTH A 8 28.014 22.338 9.368 1.00 0.00 C HETATM 120 CB DTH A 8 28.439 22.401 7.898 1.00 0.00 C HETATM 121 CG2 DTH A 8 29.924 22.179 7.629 1.00 0.00 C HETATM 122 OG1 DTH A 8 27.663 21.406 7.259 1.00 0.00 O HETATM 123 C DTH A 8 26.507 22.512 9.536 1.00 0.00 C HETATM 124 O DTH A 8 26.072 23.654 9.400 1.00 0.00 O HETATM 0 HG23 DTH A 8 30.506 22.941 8.148 1.00 0.00 H new HETATM 0 HG22 DTH A 8 30.215 21.192 7.989 1.00 0.00 H new HETATM 0 HG21 DTH A 8 30.114 22.245 6.558 1.00 0.00 H new HETATM 0 HG1 DTH A 8 27.879 21.386 6.303 1.00 0.00 H new HETATM 0 HB DTH A 8 28.272 23.410 7.522 1.00 0.00 H new HETATM 0 HA DTH A 8 28.293 21.360 9.759 1.00 0.00 H new HETATM 0 H DTH A 8 29.295 24.054 9.580 1.00 0.00 H new ATOM 132 N PRO A 9 25.658 21.543 9.865 1.00 0.00 N ATOM 133 CA PRO A 9 24.238 21.729 10.060 1.00 0.00 C ATOM 134 C PRO A 9 23.821 22.253 11.431 1.00 0.00 C ATOM 135 O PRO A 9 22.650 22.413 11.761 1.00 0.00 O ATOM 136 CB PRO A 9 23.663 20.325 9.954 1.00 0.00 C ATOM 137 CG PRO A 9 24.771 19.431 10.505 1.00 0.00 C ATOM 138 CD PRO A 9 26.009 20.138 9.972 1.00 0.00 C ATOM 0 HA PRO A 9 23.893 22.468 9.337 1.00 0.00 H new ATOM 0 HB2 PRO A 9 22.744 20.225 10.532 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.420 20.070 8.923 1.00 0.00 H new ATOM 0 HG2 PRO A 9 24.760 19.385 11.594 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.693 18.406 10.141 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.856 19.998 10.643 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.301 19.735 9.002 1.00 0.00 H new ATOM 146 N GLU A 10 24.775 22.689 12.261 1.00 0.00 N ATOM 147 CA GLU A 10 24.500 23.111 13.618 1.00 0.00 C ATOM 148 C GLU A 10 24.017 24.527 13.910 1.00 0.00 C ATOM 149 O GLU A 10 23.729 24.784 15.075 1.00 0.00 O ATOM 150 CB GLU A 10 25.594 22.680 14.586 1.00 0.00 C ATOM 151 CG GLU A 10 25.913 21.189 14.487 1.00 0.00 C ATOM 152 CD GLU A 10 24.773 20.471 15.205 1.00 0.00 C ATOM 153 OE1 GLU A 10 23.743 20.089 14.609 1.00 0.00 O ATOM 154 OE2 GLU A 10 24.946 20.168 16.401 1.00 0.00 O ATOM 0 H GLU A 10 25.759 22.755 12.000 1.00 0.00 H new ATOM 0 HA GLU A 10 23.577 22.558 13.790 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.498 23.255 14.386 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.286 22.915 15.605 1.00 0.00 H new ATOM 0 HG2 GLU A 10 25.981 20.872 13.446 1.00 0.00 H new ATOM 0 HG3 GLU A 10 26.872 20.963 14.952 1.00 0.00 H new TER 161 GLU A 10