USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 65 hydrogens (42 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 GLU H1 : A 1 GLU N : A 10 DPR C :(NH2R) USER MOD NoAdj-H: A 1 GLU H2 : A 1 GLU N : A 10 DPR C :(NH2R) USER MOD NoAdj-H: A 2 DVA H2 : A 2 DVA N : A 1 GLU C :(H bumps) USER MOD NoAdj-H: A 2 DVA H : A 2 DVA N : A 1 GLU C :(H bumps) USER MOD NoAdj-H: A 5 DGL HE2 : A 5 DGL OE2 : A 5 DGL CD :(short bond) USER MOD NoAdj-H: A 5 DGL H2 : A 5 DGL N : A 4 PRO C :(H bumps) USER MOD NoAdj-H: A 5 DGL H : A 5 DGL N : A 4 PRO C :(H bumps) USER MOD NoAdj-H: A 6 DHI H2 : A 6 DHI N : A 5 DGL C :(H bumps) USER MOD NoAdj-H: A 6 DHI H : A 6 DHI N : A 5 DGL C :(H bumps) USER MOD NoAdj-H: A 7 DPR H : A 7 DPR N : A 6 DHI C :(H bumps) USER MOD NoAdj-H: A 9 DAL H2 : A 9 DAL N : A 8 ASN C :(H bumps) USER MOD NoAdj-H: A 9 DAL H : A 9 DAL N : A 8 ASN C :(H bumps) USER MOD NoAdj-H: A 10 DPR H : A 10 DPR N : A 9 DAL C :(H bumps) USER MOD Single : A 1 GLU N :NH3+ -174:sc= 0 (180deg=-0.00471) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.064) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 24.047 26.076 32.560 1.00 0.00 N ATOM 2 CA GLU A 1 23.296 25.402 33.594 1.00 0.00 C ATOM 3 C GLU A 1 21.838 25.751 33.826 1.00 0.00 C ATOM 4 O GLU A 1 21.136 25.233 34.695 1.00 0.00 O ATOM 5 CB GLU A 1 24.145 25.621 34.844 1.00 0.00 C ATOM 6 CG GLU A 1 23.790 24.974 36.181 1.00 0.00 C ATOM 7 CD GLU A 1 24.947 25.064 37.167 1.00 0.00 C ATOM 8 OE1 GLU A 1 25.158 26.107 37.832 1.00 0.00 O ATOM 9 OE2 GLU A 1 25.816 24.158 37.189 1.00 0.00 O ATOM 0 H3 GLU A 1 24.989 25.643 32.477 1.00 0.00 H new ATOM 0 HA GLU A 1 23.155 24.368 33.279 1.00 0.00 H new ATOM 0 HB2 GLU A 1 25.157 25.301 34.598 1.00 0.00 H new ATOM 0 HB3 GLU A 1 24.183 26.697 35.015 1.00 0.00 H new ATOM 0 HG2 GLU A 1 22.912 25.464 36.602 1.00 0.00 H new ATOM 0 HG3 GLU A 1 23.526 23.928 36.022 1.00 0.00 H new HETATM 16 N DVA A 2 21.289 26.671 33.017 1.00 0.00 N HETATM 17 CA DVA A 2 19.911 27.112 33.074 1.00 0.00 C HETATM 18 CB DVA A 2 19.015 26.360 32.096 1.00 0.00 C HETATM 19 CG1 DVA A 2 19.423 24.922 31.776 1.00 0.00 C HETATM 20 CG2 DVA A 2 17.538 26.472 32.463 1.00 0.00 C HETATM 21 C DVA A 2 19.855 28.622 32.942 1.00 0.00 C HETATM 22 O DVA A 2 19.276 29.192 33.865 1.00 0.00 O HETATM 0 HG23 DVA A 2 17.378 26.055 33.457 1.00 0.00 H new HETATM 0 HG22 DVA A 2 17.240 27.520 32.457 1.00 0.00 H new HETATM 0 HG21 DVA A 2 16.940 25.920 31.738 1.00 0.00 H new HETATM 0 HG13 DVA A 2 20.420 24.916 31.335 1.00 0.00 H new HETATM 0 HG12 DVA A 2 19.428 24.333 32.693 1.00 0.00 H new HETATM 0 HG11 DVA A 2 18.712 24.490 31.071 1.00 0.00 H new HETATM 0 HB DVA A 2 19.174 26.884 31.154 1.00 0.00 H new HETATM 0 HA DVA A 2 19.495 26.861 34.050 1.00 0.00 H new ATOM 32 N ASP A 3 20.612 29.232 32.025 1.00 0.00 N ATOM 33 CA ASP A 3 21.095 30.601 31.975 1.00 0.00 C ATOM 34 C ASP A 3 19.849 31.486 31.914 1.00 0.00 C ATOM 35 O ASP A 3 19.196 31.565 30.880 1.00 0.00 O ATOM 36 CB ASP A 3 22.005 30.803 30.778 1.00 0.00 C ATOM 37 CG ASP A 3 22.556 32.197 30.489 1.00 0.00 C ATOM 38 OD1 ASP A 3 22.811 32.925 31.470 1.00 0.00 O ATOM 39 OD2 ASP A 3 22.729 32.594 29.322 1.00 0.00 O ATOM 0 H ASP A 3 20.934 28.711 31.209 1.00 0.00 H new ATOM 0 HA ASP A 3 21.696 30.855 32.848 1.00 0.00 H new ATOM 0 HB2 ASP A 3 22.856 30.132 30.895 1.00 0.00 H new ATOM 0 HB3 ASP A 3 21.460 30.475 29.893 1.00 0.00 H new ATOM 44 N PRO A 4 19.502 32.260 32.941 1.00 0.00 N ATOM 45 CA PRO A 4 18.302 33.073 32.987 1.00 0.00 C ATOM 46 C PRO A 4 17.920 33.908 31.769 1.00 0.00 C ATOM 47 O PRO A 4 18.734 34.708 31.312 1.00 0.00 O ATOM 48 CB PRO A 4 18.427 33.969 34.209 1.00 0.00 C ATOM 49 CG PRO A 4 19.304 33.152 35.154 1.00 0.00 C ATOM 50 CD PRO A 4 20.175 32.303 34.226 1.00 0.00 C ATOM 0 HA PRO A 4 17.482 32.356 33.020 1.00 0.00 H new ATOM 0 HB2 PRO A 4 18.886 34.926 33.961 1.00 0.00 H new ATOM 0 HB3 PRO A 4 17.454 34.186 34.650 1.00 0.00 H new ATOM 0 HG2 PRO A 4 19.911 33.797 35.789 1.00 0.00 H new ATOM 0 HG3 PRO A 4 18.702 32.528 35.815 1.00 0.00 H new ATOM 0 HD2 PRO A 4 21.170 32.736 34.127 1.00 0.00 H new ATOM 0 HD3 PRO A 4 20.304 31.298 34.629 1.00 0.00 H new HETATM 58 N DGL A 5 16.746 33.601 31.220 1.00 0.00 N HETATM 59 CA DGL A 5 16.291 34.158 29.961 1.00 0.00 C HETATM 60 C DGL A 5 16.232 33.069 28.889 1.00 0.00 C HETATM 61 O DGL A 5 15.439 33.236 27.970 1.00 0.00 O HETATM 62 CB DGL A 5 14.914 34.787 30.154 1.00 0.00 C HETATM 63 CG DGL A 5 14.951 36.154 30.827 1.00 0.00 C HETATM 64 CD DGL A 5 13.545 36.737 30.858 1.00 0.00 C HETATM 65 OE1 DGL A 5 12.579 36.099 31.335 1.00 0.00 O HETATM 66 OE2 DGL A 5 13.319 37.813 30.271 1.00 0.00 O HETATM 0 HG3 DGL A 5 15.342 36.063 31.840 1.00 0.00 H new HETATM 0 HG2 DGL A 5 15.622 36.821 30.285 1.00 0.00 H new HETATM 0 HB3 DGL A 5 14.430 34.884 29.182 1.00 0.00 H new HETATM 0 HB2 DGL A 5 14.298 34.115 30.752 1.00 0.00 H new HETATM 0 HA DGL A 5 16.993 34.924 29.632 1.00 0.00 H new HETATM 73 N DHI A 6 17.028 32.006 28.984 1.00 0.00 N HETATM 74 CA DHI A 6 17.043 30.824 28.138 1.00 0.00 C HETATM 75 C DHI A 6 18.257 30.748 27.228 1.00 0.00 C HETATM 76 O DHI A 6 19.081 29.904 27.574 1.00 0.00 O HETATM 77 CB DHI A 6 16.792 29.632 29.067 1.00 0.00 C HETATM 78 CG DHI A 6 15.476 29.549 29.775 1.00 0.00 C HETATM 79 ND1 DHI A 6 14.255 29.254 29.182 1.00 0.00 N HETATM 80 CD2 DHI A 6 15.221 30.028 31.030 1.00 0.00 C HETATM 81 CE1 DHI A 6 13.294 29.506 30.098 1.00 0.00 C HETATM 82 NE2 DHI A 6 13.870 29.822 31.261 1.00 0.00 N HETATM 0 HE2 DHI A 6 13.398 29.898 32.162 1.00 0.00 H new HETATM 0 HE1 DHI A 6 12.220 29.459 29.917 1.00 0.00 H new HETATM 0 HD2 DHI A 6 15.938 30.482 31.714 1.00 0.00 H new HETATM 0 HD1 DHI A 6 14.111 28.911 28.232 1.00 0.00 H new HETATM 0 HB3 DHI A 6 16.911 28.722 28.479 1.00 0.00 H new HETATM 0 HB2 DHI A 6 17.577 29.629 29.823 1.00 0.00 H new HETATM 0 HA DHI A 6 16.250 30.843 27.390 1.00 0.00 H new HETATM 91 N DPR A 7 18.407 31.463 26.109 1.00 0.00 N HETATM 92 CA DPR A 7 19.669 31.465 25.390 1.00 0.00 C HETATM 93 CB DPR A 7 19.410 32.508 24.308 1.00 0.00 C HETATM 94 CG DPR A 7 17.944 32.917 24.360 1.00 0.00 C HETATM 95 CD DPR A 7 17.606 32.625 25.820 1.00 0.00 C HETATM 96 C DPR A 7 20.037 30.128 24.744 1.00 0.00 C HETATM 97 O DPR A 7 19.194 29.432 24.180 1.00 0.00 O HETATM 0 HG3 DPR A 7 17.801 33.967 24.107 1.00 0.00 H new HETATM 0 HG2 DPR A 7 17.330 32.336 23.671 1.00 0.00 H new HETATM 0 HD3 DPR A 7 16.543 32.427 25.957 1.00 0.00 H new HETATM 0 HD2 DPR A 7 17.860 33.463 26.469 1.00 0.00 H new HETATM 0 HB3 DPR A 7 20.050 33.377 24.461 1.00 0.00 H new HETATM 0 HB2 DPR A 7 19.654 32.102 23.326 1.00 0.00 H new HETATM 0 HA DPR A 7 20.506 31.666 26.058 1.00 0.00 H new ATOM 105 N ASN A 8 21.322 29.778 24.863 1.00 0.00 N ATOM 106 CA ASN A 8 21.841 28.467 24.522 1.00 0.00 C ATOM 107 C ASN A 8 21.553 27.380 25.551 1.00 0.00 C ATOM 108 O ASN A 8 21.555 26.196 25.246 1.00 0.00 O ATOM 109 CB ASN A 8 23.328 28.650 24.255 1.00 0.00 C ATOM 110 CG ASN A 8 23.600 29.642 23.141 1.00 0.00 C ATOM 111 OD1 ASN A 8 22.899 29.736 22.139 1.00 0.00 O ATOM 112 ND2 ASN A 8 24.615 30.479 23.365 1.00 0.00 N ATOM 0 H ASN A 8 22.038 30.418 25.207 1.00 0.00 H new ATOM 0 HA ASN A 8 21.323 28.093 23.639 1.00 0.00 H new ATOM 0 HB2 ASN A 8 23.819 28.989 25.167 1.00 0.00 H new ATOM 0 HB3 ASN A 8 23.768 27.687 23.995 1.00 0.00 H new ATOM 0 HD21 ASN A 8 24.823 31.219 22.695 1.00 0.00 H new ATOM 0 HD22 ASN A 8 25.182 30.379 24.207 1.00 0.00 H new HETATM 119 N DAL A 9 21.444 27.696 26.844 1.00 0.00 N HETATM 120 CA DAL A 9 21.257 26.744 27.918 1.00 0.00 C HETATM 121 CB DAL A 9 19.774 26.658 28.274 1.00 0.00 C HETATM 122 C DAL A 9 22.191 26.911 29.103 1.00 0.00 C HETATM 123 O DAL A 9 21.767 27.432 30.136 1.00 0.00 O HETATM 0 HB3 DAL A 9 19.419 27.638 28.593 1.00 0.00 H new HETATM 0 HB2 DAL A 9 19.208 26.334 27.400 1.00 0.00 H new HETATM 0 HB1 DAL A 9 19.635 25.941 29.083 1.00 0.00 H new HETATM 0 HA DAL A 9 21.568 25.768 27.545 1.00 0.00 H new HETATM 129 N DPR A 10 23.441 26.431 29.034 1.00 0.00 N HETATM 130 CA DPR A 10 24.293 26.596 30.191 1.00 0.00 C HETATM 131 CB DPR A 10 25.704 26.582 29.593 1.00 0.00 C HETATM 132 CG DPR A 10 25.591 25.807 28.286 1.00 0.00 C HETATM 133 CD DPR A 10 24.167 26.076 27.830 1.00 0.00 C HETATM 134 C DPR A 10 24.038 25.605 31.310 1.00 0.00 C HETATM 135 O DPR A 10 23.642 24.475 31.005 1.00 0.00 O HETATM 0 HG3 DPR A 10 26.319 26.152 27.552 1.00 0.00 H new HETATM 0 HG2 DPR A 10 25.769 24.742 28.435 1.00 0.00 H new HETATM 0 HD3 DPR A 10 23.733 25.196 27.354 1.00 0.00 H new HETATM 0 HD2 DPR A 10 24.134 26.883 27.098 1.00 0.00 H new HETATM 0 HB3 DPR A 10 26.065 27.595 29.417 1.00 0.00 H new HETATM 0 HB2 DPR A 10 26.412 26.105 30.271 1.00 0.00 H new HETATM 0 HA DPR A 10 24.098 27.523 30.731 1.00 0.00 H new TER 143 DPR A 10