USER MOD reduce.3.24.130724 H: found=0, std=0, add=57, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 58 hydrogens (28 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 ASP H1 : A 1 ASP N : A 8 DGN C :(NH2R) USER MOD NoAdj-H: A 1 ASP H2 : A 1 ASP N : A 8 DGN C :(NH2R) USER MOD NoAdj-H: A 5 DPR H : A 5 DPR N : A 4 THR C :(H bumps) USER MOD NoAdj-H: A 6 DAR H2 : A 6 DAR N : A 5 DPR C :(H bumps) USER MOD NoAdj-H: A 8 DGN H2 : A 8 DGN N : A 7 GLN C :(H bumps) USER MOD NoAdj-H: A 8 DGN H : A 8 DGN N : A 7 GLN C :(H bumps) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 74:sc= 1.17 USER MOD Single : A 7 GLN : amide:sc= -0.0168 K(o=-0.017,f=-0.75) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 36.696 20.536 23.111 1.00 0.00 N ATOM 2 CA ASP A 1 36.092 21.651 23.824 1.00 0.00 C ATOM 3 C ASP A 1 35.860 22.833 22.900 1.00 0.00 C ATOM 4 O ASP A 1 35.042 23.675 23.238 1.00 0.00 O ATOM 5 CB ASP A 1 36.852 22.017 25.099 1.00 0.00 C ATOM 6 CG ASP A 1 38.332 21.991 24.752 1.00 0.00 C ATOM 7 OD1 ASP A 1 38.809 23.117 24.460 1.00 0.00 O ATOM 8 OD2 ASP A 1 39.006 20.966 24.962 1.00 0.00 O1- ATOM 0 H3 ASP A 1 36.843 19.743 23.767 1.00 0.00 H new ATOM 0 HA ASP A 1 35.110 21.326 24.166 1.00 0.00 H new ATOM 0 HB2 ASP A 1 36.556 23.004 25.456 1.00 0.00 H new ATOM 0 HB3 ASP A 1 36.630 21.309 25.898 1.00 0.00 H new ATOM 13 N ASP A 2 36.588 23.061 21.799 1.00 0.00 N ATOM 14 CA ASP A 2 36.329 23.998 20.726 1.00 0.00 C ATOM 15 C ASP A 2 35.147 23.562 19.884 1.00 0.00 C ATOM 16 O ASP A 2 35.170 22.432 19.402 1.00 0.00 O ATOM 17 CB ASP A 2 37.685 24.040 20.015 1.00 0.00 C ATOM 18 CG ASP A 2 37.798 25.086 18.907 1.00 0.00 C ATOM 19 OD1 ASP A 2 38.862 25.099 18.261 1.00 0.00 O ATOM 20 OD2 ASP A 2 36.829 25.832 18.643 1.00 0.00 O1- ATOM 0 H ASP A 2 37.449 22.541 21.633 1.00 0.00 H new ATOM 0 HA ASP A 2 36.016 24.996 21.033 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.462 24.231 20.756 1.00 0.00 H new ATOM 0 HB3 ASP A 2 37.886 23.057 19.589 1.00 0.00 H new ATOM 25 N PRO A 3 34.192 24.434 19.557 1.00 0.00 N ATOM 26 CA PRO A 3 33.108 24.009 18.691 1.00 0.00 C ATOM 27 C PRO A 3 33.566 24.052 17.238 1.00 0.00 C ATOM 28 O PRO A 3 33.080 23.302 16.383 1.00 0.00 O ATOM 29 CB PRO A 3 31.967 24.977 18.999 1.00 0.00 C ATOM 30 CG PRO A 3 32.592 26.184 19.680 1.00 0.00 C ATOM 31 CD PRO A 3 33.931 25.692 20.220 1.00 0.00 C ATOM 0 HA PRO A 3 32.784 22.982 18.858 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.452 25.272 18.085 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.225 24.508 19.646 1.00 0.00 H new ATOM 0 HG2 PRO A 3 32.729 27.005 18.977 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.956 26.555 20.484 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.723 26.413 20.015 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.891 25.562 21.301 1.00 0.00 H new ATOM 39 N THR A 4 34.646 24.766 16.927 1.00 0.00 N ATOM 40 CA THR A 4 35.236 24.887 15.612 1.00 0.00 C ATOM 41 C THR A 4 35.832 23.575 15.113 1.00 0.00 C ATOM 42 O THR A 4 36.619 23.003 15.868 1.00 0.00 O ATOM 43 CB THR A 4 36.290 25.982 15.497 1.00 0.00 C ATOM 44 OG1 THR A 4 36.064 27.043 16.411 1.00 0.00 O ATOM 45 CG2 THR A 4 36.578 26.491 14.092 1.00 0.00 C ATOM 0 H THR A 4 35.155 25.302 17.630 1.00 0.00 H new ATOM 0 HA THR A 4 34.394 25.169 14.980 1.00 0.00 H new ATOM 0 HB THR A 4 37.212 25.475 15.781 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.303 26.752 17.316 1.00 0.00 H new ATOM 0 HG21 THR A 4 37.343 27.266 14.136 1.00 0.00 H new ATOM 0 HG22 THR A 4 36.931 25.667 13.472 1.00 0.00 H new ATOM 0 HG23 THR A 4 35.666 26.905 13.661 1.00 0.00 H new HETATM 53 N DPR A 5 35.366 23.038 13.988 1.00 0.00 N HETATM 54 CA DPR A 5 35.887 21.755 13.577 1.00 0.00 C HETATM 55 CB DPR A 5 35.508 21.613 12.110 1.00 0.00 C HETATM 56 CG DPR A 5 34.170 22.356 12.141 1.00 0.00 C HETATM 57 CD DPR A 5 34.491 23.585 12.972 1.00 0.00 C HETATM 58 C DPR A 5 35.373 20.559 14.367 1.00 0.00 C HETATM 59 O DPR A 5 35.864 19.462 14.123 1.00 0.00 O HETATM 0 HG3 DPR A 5 33.831 22.621 11.140 1.00 0.00 H new HETATM 0 HG2 DPR A 5 33.383 21.754 12.595 1.00 0.00 H new HETATM 0 HD3 DPR A 5 33.595 24.033 13.402 1.00 0.00 H new HETATM 0 HD2 DPR A 5 34.983 24.359 12.383 1.00 0.00 H new HETATM 0 HB3 DPR A 5 36.232 22.076 11.440 1.00 0.00 H new HETATM 0 HB2 DPR A 5 35.406 20.573 11.799 1.00 0.00 H new HETATM 0 HA DPR A 5 36.962 21.744 13.759 1.00 0.00 H new HETATM 67 N DAR A 6 34.508 20.663 15.386 1.00 0.00 N HETATM 68 CA DAR A 6 34.224 19.622 16.350 1.00 0.00 C HETATM 69 CB DAR A 6 33.173 20.251 17.250 1.00 0.00 C HETATM 70 CG DAR A 6 32.727 19.268 18.330 1.00 0.00 C HETATM 71 CD DAR A 6 31.729 19.828 19.343 1.00 0.00 C HETATM 72 NE DAR A 6 32.420 20.667 20.323 1.00 0.00 N HETATM 73 CZ DAR A 6 31.788 21.501 21.164 1.00 0.00 C HETATM 74 NH1 DAR A 6 32.499 22.262 22.011 1.00 0.00 N1+ HETATM 75 NH2 DAR A 6 30.456 21.553 21.312 1.00 0.00 N HETATM 76 C DAR A 6 35.455 19.228 17.148 1.00 0.00 C HETATM 77 O DAR A 6 35.564 18.075 17.567 1.00 0.00 O HETATM 0 HH22 DAR A 6 30.041 22.212 21.971 1.00 0.00 H new HETATM 0 HH21 DAR A 6 29.858 20.933 20.766 1.00 0.00 H new HETATM 0 HH12 DAR A 6 32.021 22.896 22.651 1.00 0.00 H new HETATM 0 HH11 DAR A 6 33.517 22.206 22.015 1.00 0.00 H new HETATM 0 HG3 DAR A 6 32.281 18.399 17.847 1.00 0.00 H new HETATM 0 HG2 DAR A 6 33.608 18.917 18.867 1.00 0.00 H new HETATM 0 HE DAR A 6 33.438 20.615 20.370 1.00 0.00 H new HETATM 0 HD3 DAR A 6 30.966 20.411 18.828 1.00 0.00 H new HETATM 0 HD2 DAR A 6 31.217 19.010 19.850 1.00 0.00 H new HETATM 0 HB3 DAR A 6 33.577 21.151 17.715 1.00 0.00 H new HETATM 0 HB2 DAR A 6 32.314 20.558 16.654 1.00 0.00 H new HETATM 0 HA DAR A 6 33.891 18.700 15.874 1.00 0.00 H new HETATM 0 H DAR A 6 34.022 21.558 15.443 1.00 0.00 H new ATOM 91 N GLN A 7 36.323 20.171 17.507 1.00 0.00 N ATOM 92 CA GLN A 7 37.582 19.828 18.130 1.00 0.00 C ATOM 93 C GLN A 7 37.528 19.823 19.653 1.00 0.00 C ATOM 94 O GLN A 7 38.146 20.596 20.389 1.00 0.00 O ATOM 95 CB GLN A 7 38.649 20.818 17.673 1.00 0.00 C ATOM 96 CG GLN A 7 39.162 20.513 16.266 1.00 0.00 C ATOM 97 CD GLN A 7 40.059 19.287 16.239 1.00 0.00 C ATOM 98 OE1 GLN A 7 40.774 18.968 17.182 1.00 0.00 O ATOM 99 NE2 GLN A 7 40.023 18.490 15.164 1.00 0.00 N ATOM 0 H GLN A 7 36.172 21.171 17.375 1.00 0.00 H new ATOM 0 HA GLN A 7 37.820 18.811 17.820 1.00 0.00 H new ATOM 0 HB2 GLN A 7 38.238 21.827 17.696 1.00 0.00 H new ATOM 0 HB3 GLN A 7 39.484 20.798 18.374 1.00 0.00 H new ATOM 0 HG2 GLN A 7 38.315 20.357 15.598 1.00 0.00 H new ATOM 0 HG3 GLN A 7 39.713 21.374 15.887 1.00 0.00 H new ATOM 0 HE21 GLN A 7 39.435 18.735 14.367 1.00 0.00 H new ATOM 0 HE22 GLN A 7 40.583 17.638 15.142 1.00 0.00 H new HETATM 108 N DGN A 8 36.634 18.947 20.118 1.00 0.00 N HETATM 109 CA DGN A 8 36.662 18.669 21.540 1.00 0.00 C HETATM 110 C DGN A 8 35.972 19.824 22.250 1.00 0.00 C HETATM 111 O DGN A 8 34.793 20.112 22.042 1.00 0.00 O HETATM 112 CB DGN A 8 36.025 17.314 21.844 1.00 0.00 C HETATM 113 CG DGN A 8 36.808 16.191 21.179 1.00 0.00 C HETATM 114 CD DGN A 8 36.675 14.855 21.908 1.00 0.00 C HETATM 115 OE1 DGN A 8 36.916 14.676 23.097 1.00 0.00 O HETATM 116 NE2 DGN A 8 36.237 13.820 21.179 1.00 0.00 N HETATM 0 HE22 DGN A 8 36.128 12.902 21.610 1.00 0.00 H new HETATM 0 HE21 DGN A 8 36.013 13.950 20.192 1.00 0.00 H new HETATM 0 HG3 DGN A 8 36.462 16.074 20.152 1.00 0.00 H new HETATM 0 HG2 DGN A 8 37.861 16.469 21.131 1.00 0.00 H new HETATM 0 HB3 DGN A 8 35.995 17.154 22.922 1.00 0.00 H new HETATM 0 HB2 DGN A 8 34.994 17.304 21.491 1.00 0.00 H new HETATM 0 HA DGN A 8 37.687 18.595 21.903 1.00 0.00 H new TER 125 DGN A 8