USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, 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 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 10 DPR H : A 10 DPR N : A 9 DAL C :(H bumps) USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 DGL OE2 : rot 167:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 23.982 26.015 32.081 1.00 0.00 N ATOM 2 CA GLU A 1 23.711 26.033 33.498 1.00 0.00 C ATOM 3 C GLU A 1 22.531 26.917 33.870 1.00 0.00 C ATOM 4 O GLU A 1 22.684 27.909 34.586 1.00 0.00 O ATOM 5 CB GLU A 1 25.018 26.368 34.229 1.00 0.00 C ATOM 6 CG GLU A 1 24.912 25.859 35.669 1.00 0.00 C ATOM 7 CD GLU A 1 26.268 25.974 36.347 1.00 0.00 C ATOM 8 OE1 GLU A 1 27.152 25.138 36.030 1.00 0.00 O ATOM 9 OE2 GLU A 1 26.566 26.889 37.139 1.00 0.00 O ATOM 0 H3 GLU A 1 24.796 25.396 31.891 1.00 0.00 H new ATOM 0 HA GLU A 1 23.381 25.047 33.825 1.00 0.00 H new ATOM 0 HB2 GLU A 1 25.865 25.903 33.724 1.00 0.00 H new ATOM 0 HB3 GLU A 1 25.193 27.444 34.219 1.00 0.00 H new ATOM 0 HG2 GLU A 1 24.169 26.438 36.217 1.00 0.00 H new ATOM 0 HG3 GLU A 1 24.577 24.822 35.676 1.00 0.00 H new HETATM 16 N DVA A 2 21.342 26.658 33.339 1.00 0.00 N HETATM 17 CA DVA A 2 20.129 27.329 33.759 1.00 0.00 C HETATM 18 CB DVA A 2 18.882 26.681 33.142 1.00 0.00 C HETATM 19 CG1 DVA A 2 19.066 26.524 31.639 1.00 0.00 C HETATM 20 CG2 DVA A 2 18.694 25.297 33.760 1.00 0.00 C HETATM 21 C DVA A 2 20.117 28.832 33.495 1.00 0.00 C HETATM 22 O DVA A 2 19.548 29.598 34.263 1.00 0.00 O HETATM 0 HG23 DVA A 2 19.571 24.684 33.553 1.00 0.00 H new HETATM 0 HG22 DVA A 2 18.566 25.394 34.838 1.00 0.00 H new HETATM 0 HG21 DVA A 2 17.811 24.824 33.331 1.00 0.00 H new HETATM 0 HG13 DVA A 2 19.221 27.504 31.187 1.00 0.00 H new HETATM 0 HG12 DVA A 2 19.932 25.892 31.443 1.00 0.00 H new HETATM 0 HG11 DVA A 2 18.176 26.063 31.210 1.00 0.00 H new HETATM 0 HB DVA A 2 18.013 27.310 33.336 1.00 0.00 H new HETATM 0 HA DVA A 2 20.108 27.205 34.842 1.00 0.00 H new HETATM 0 H DVA A 2 21.290 25.859 32.708 1.00 0.00 H new ATOM 32 N ASP A 3 20.766 29.336 32.444 1.00 0.00 N ATOM 33 CA ASP A 3 20.949 30.717 32.046 1.00 0.00 C ATOM 34 C ASP A 3 19.628 31.476 32.039 1.00 0.00 C ATOM 35 O ASP A 3 18.725 31.082 31.309 1.00 0.00 O ATOM 36 CB ASP A 3 21.807 30.823 30.798 1.00 0.00 C ATOM 37 CG ASP A 3 22.052 32.280 30.436 1.00 0.00 C ATOM 38 OD1 ASP A 3 22.504 33.074 31.294 1.00 0.00 O ATOM 39 OD2 ASP A 3 21.760 32.699 29.287 1.00 0.00 O ATOM 0 H ASP A 3 21.224 28.709 31.783 1.00 0.00 H new ATOM 0 HA ASP A 3 21.534 31.243 32.800 1.00 0.00 H new ATOM 0 HB2 ASP A 3 22.759 30.319 30.962 1.00 0.00 H new ATOM 0 HB3 ASP A 3 21.315 30.315 29.968 1.00 0.00 H new ATOM 44 N PRO A 4 19.466 32.551 32.819 1.00 0.00 N ATOM 45 CA PRO A 4 18.253 33.341 32.880 1.00 0.00 C ATOM 46 C PRO A 4 17.832 33.858 31.508 1.00 0.00 C ATOM 47 O PRO A 4 18.584 34.461 30.745 1.00 0.00 O ATOM 48 CB PRO A 4 18.430 34.513 33.836 1.00 0.00 C ATOM 49 CG PRO A 4 19.457 33.911 34.786 1.00 0.00 C ATOM 50 CD PRO A 4 20.283 32.928 33.949 1.00 0.00 C ATOM 0 HA PRO A 4 17.463 32.684 33.246 1.00 0.00 H new ATOM 0 HB2 PRO A 4 18.797 35.409 33.336 1.00 0.00 H new ATOM 0 HB3 PRO A 4 17.503 34.786 34.340 1.00 0.00 H new ATOM 0 HG2 PRO A 4 20.091 34.686 35.216 1.00 0.00 H new ATOM 0 HG3 PRO A 4 18.968 33.401 35.617 1.00 0.00 H new ATOM 0 HD2 PRO A 4 21.213 33.390 33.617 1.00 0.00 H new ATOM 0 HD3 PRO A 4 20.555 32.052 34.538 1.00 0.00 H new HETATM 58 N DGL A 5 16.581 33.572 31.165 1.00 0.00 N HETATM 59 CA DGL A 5 15.909 33.818 29.905 1.00 0.00 C HETATM 60 C DGL A 5 16.031 32.645 28.941 1.00 0.00 C HETATM 61 O DGL A 5 15.226 32.576 28.003 1.00 0.00 O HETATM 62 CB DGL A 5 14.427 34.052 30.217 1.00 0.00 C HETATM 63 CG DGL A 5 14.213 35.298 31.068 1.00 0.00 C HETATM 64 CD DGL A 5 12.745 35.550 31.381 1.00 0.00 C HETATM 65 OE1 DGL A 5 12.263 36.666 31.713 1.00 0.00 O HETATM 66 OE2 DGL A 5 12.030 34.531 31.236 1.00 0.00 O HETATM 0 HG3 DGL A 5 14.767 35.195 32.001 1.00 0.00 H new HETATM 0 HG2 DGL A 5 14.623 36.163 30.548 1.00 0.00 H new HETATM 0 HE2 DGL A 5 11.152 34.687 31.643 1.00 0.00 H new HETATM 0 HB3 DGL A 5 13.871 34.150 29.284 1.00 0.00 H new HETATM 0 HB2 DGL A 5 14.025 33.183 30.738 1.00 0.00 H new HETATM 0 HA DGL A 5 16.372 34.679 29.423 1.00 0.00 H new HETATM 73 N DHI A 6 16.980 31.707 29.050 1.00 0.00 N HETATM 74 CA DHI A 6 17.175 30.619 28.124 1.00 0.00 C HETATM 75 C DHI A 6 18.466 30.833 27.362 1.00 0.00 C HETATM 76 O DHI A 6 19.468 30.322 27.857 1.00 0.00 O HETATM 77 CB DHI A 6 17.028 29.336 28.959 1.00 0.00 C HETATM 78 CG DHI A 6 15.738 29.439 29.719 1.00 0.00 C HETATM 79 ND1 DHI A 6 14.477 29.252 29.176 1.00 0.00 N HETATM 80 CD2 DHI A 6 15.586 29.802 31.037 1.00 0.00 C HETATM 81 CE1 DHI A 6 13.588 29.416 30.168 1.00 0.00 C HETATM 82 NE2 DHI A 6 14.229 29.781 31.281 1.00 0.00 N HETATM 0 HE2 DHI A 6 13.785 30.008 32.171 1.00 0.00 H new HETATM 0 HE1 DHI A 6 12.511 29.273 30.079 1.00 0.00 H new HETATM 0 HD2 DHI A 6 16.376 30.055 31.744 1.00 0.00 H new HETATM 0 HD1 DHI A 6 14.264 29.031 28.203 1.00 0.00 H new HETATM 0 HB3 DHI A 6 17.024 28.457 28.314 1.00 0.00 H new HETATM 0 HB2 DHI A 6 17.869 29.225 29.644 1.00 0.00 H new HETATM 0 HA DHI A 6 16.442 30.546 27.320 1.00 0.00 H new HETATM 91 N DPR A 7 18.571 31.589 26.269 1.00 0.00 N HETATM 92 CA DPR A 7 19.812 31.701 25.521 1.00 0.00 C HETATM 93 CB DPR A 7 19.568 32.709 24.400 1.00 0.00 C HETATM 94 CG DPR A 7 18.057 32.628 24.200 1.00 0.00 C HETATM 95 CD DPR A 7 17.519 32.332 25.594 1.00 0.00 C HETATM 96 C DPR A 7 20.365 30.393 24.980 1.00 0.00 C HETATM 97 O DPR A 7 19.661 29.531 24.462 1.00 0.00 O HETATM 0 HG3 DPR A 7 17.655 33.562 23.807 1.00 0.00 H new HETATM 0 HG2 DPR A 7 17.789 31.843 23.493 1.00 0.00 H new HETATM 0 HD3 DPR A 7 16.599 31.750 25.544 1.00 0.00 H new HETATM 0 HD2 DPR A 7 17.285 33.253 26.128 1.00 0.00 H new HETATM 0 HB3 DPR A 7 19.886 33.713 24.682 1.00 0.00 H new HETATM 0 HB2 DPR A 7 20.111 32.445 23.493 1.00 0.00 H new HETATM 0 HA DPR A 7 20.589 32.033 26.209 1.00 0.00 H new ATOM 105 N ASN A 8 21.680 30.219 25.157 1.00 0.00 N ATOM 106 CA ASN A 8 22.394 29.047 24.702 1.00 0.00 C ATOM 107 C ASN A 8 22.142 27.842 25.598 1.00 0.00 C ATOM 108 O ASN A 8 22.697 26.789 25.297 1.00 0.00 O ATOM 109 CB ASN A 8 23.852 29.393 24.408 1.00 0.00 C ATOM 110 CG ASN A 8 24.343 28.846 23.073 1.00 0.00 C ATOM 111 OD1 ASN A 8 25.070 27.849 23.055 1.00 0.00 O ATOM 112 ND2 ASN A 8 23.880 29.423 21.963 1.00 0.00 N ATOM 0 H ASN A 8 22.274 30.902 25.627 1.00 0.00 H new ATOM 0 HA ASN A 8 21.995 28.715 23.743 1.00 0.00 H new ATOM 0 HB2 ASN A 8 23.970 30.477 24.414 1.00 0.00 H new ATOM 0 HB3 ASN A 8 24.480 29.000 25.207 1.00 0.00 H new ATOM 0 HD21 ASN A 8 24.124 29.041 21.049 1.00 0.00 H new ATOM 0 HD22 ASN A 8 23.281 30.246 22.028 1.00 0.00 H new HETATM 119 N DAL A 9 21.260 27.842 26.599 1.00 0.00 N HETATM 120 CA DAL A 9 21.058 26.722 27.506 1.00 0.00 C HETATM 121 CB DAL A 9 19.671 26.963 28.097 1.00 0.00 C HETATM 122 C DAL A 9 22.062 26.514 28.634 1.00 0.00 C HETATM 123 O DAL A 9 22.525 27.495 29.198 1.00 0.00 O HETATM 0 HB3 DAL A 9 19.659 27.919 28.620 1.00 0.00 H new HETATM 0 HB2 DAL A 9 18.932 26.978 27.296 1.00 0.00 H new HETATM 0 HB1 DAL A 9 19.430 26.163 28.798 1.00 0.00 H new HETATM 0 HA DAL A 9 21.186 25.809 26.924 1.00 0.00 H new HETATM 0 H DAL A 9 20.534 28.551 26.494 1.00 0.00 H new HETATM 129 N DPR A 10 22.487 25.278 28.907 1.00 0.00 N HETATM 130 CA DPR A 10 23.609 25.114 29.809 1.00 0.00 C HETATM 131 CB DPR A 10 24.094 23.730 29.387 1.00 0.00 C HETATM 132 CG DPR A 10 22.921 22.907 28.864 1.00 0.00 C HETATM 133 CD DPR A 10 22.132 24.049 28.227 1.00 0.00 C HETATM 134 C DPR A 10 23.267 25.212 31.286 1.00 0.00 C HETATM 135 O DPR A 10 22.242 24.652 31.689 1.00 0.00 O HETATM 0 HG3 DPR A 10 23.222 22.145 28.145 1.00 0.00 H new HETATM 0 HG2 DPR A 10 22.371 22.399 29.656 1.00 0.00 H new HETATM 0 HD3 DPR A 10 21.061 23.864 28.310 1.00 0.00 H new HETATM 0 HD2 DPR A 10 22.361 24.123 27.164 1.00 0.00 H new HETATM 0 HB3 DPR A 10 24.858 23.822 28.615 1.00 0.00 H new HETATM 0 HB2 DPR A 10 24.556 23.223 30.234 1.00 0.00 H new HETATM 0 HA DPR A 10 24.351 25.908 29.729 1.00 0.00 H new TER 143 DPR A 10