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 166:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 23.748 25.737 32.189 1.00 0.00 N ATOM 2 CA GLU A 1 23.384 25.907 33.583 1.00 0.00 C ATOM 3 C GLU A 1 22.345 26.985 33.850 1.00 0.00 C ATOM 4 O GLU A 1 22.487 27.825 34.730 1.00 0.00 O ATOM 5 CB GLU A 1 24.658 26.185 34.376 1.00 0.00 C ATOM 6 CG GLU A 1 24.650 25.801 35.852 1.00 0.00 C ATOM 7 CD GLU A 1 25.984 26.159 36.512 1.00 0.00 C ATOM 8 OE1 GLU A 1 26.021 27.118 37.307 1.00 0.00 O ATOM 9 OE2 GLU A 1 27.000 25.495 36.224 1.00 0.00 O ATOM 0 H3 GLU A 1 24.459 24.983 32.105 1.00 0.00 H new ATOM 0 HA GLU A 1 22.903 24.982 33.901 1.00 0.00 H new ATOM 0 HB2 GLU A 1 25.480 25.657 33.893 1.00 0.00 H new ATOM 0 HB3 GLU A 1 24.877 27.250 34.304 1.00 0.00 H new ATOM 0 HG2 GLU A 1 23.836 26.316 36.362 1.00 0.00 H new ATOM 0 HG3 GLU A 1 24.464 24.732 35.954 1.00 0.00 H new HETATM 16 N DVA A 2 21.231 26.902 33.112 1.00 0.00 N HETATM 17 CA DVA A 2 20.123 27.754 33.505 1.00 0.00 C HETATM 18 CB DVA A 2 18.826 27.241 32.895 1.00 0.00 C HETATM 19 CG1 DVA A 2 18.830 27.021 31.389 1.00 0.00 C HETATM 20 CG2 DVA A 2 18.423 25.936 33.577 1.00 0.00 C HETATM 21 C DVA A 2 20.341 29.215 33.143 1.00 0.00 C HETATM 22 O DVA A 2 19.886 30.087 33.871 1.00 0.00 O HETATM 0 HG23 DVA A 2 19.209 25.194 33.436 1.00 0.00 H new HETATM 0 HG22 DVA A 2 18.278 26.112 34.643 1.00 0.00 H new HETATM 0 HG21 DVA A 2 17.494 25.569 33.140 1.00 0.00 H new HETATM 0 HG13 DVA A 2 19.046 27.963 30.884 1.00 0.00 H new HETATM 0 HG12 DVA A 2 19.593 26.287 31.131 1.00 0.00 H new HETATM 0 HG11 DVA A 2 17.853 26.656 31.072 1.00 0.00 H new HETATM 0 HB DVA A 2 18.110 28.044 33.067 1.00 0.00 H new HETATM 0 HA DVA A 2 20.058 27.710 34.592 1.00 0.00 H new HETATM 0 H DVA A 2 21.066 26.096 32.509 1.00 0.00 H new ATOM 32 N ASP A 3 21.110 29.479 32.085 1.00 0.00 N ATOM 33 CA ASP A 3 21.358 30.760 31.458 1.00 0.00 C ATOM 34 C ASP A 3 20.036 31.523 31.413 1.00 0.00 C ATOM 35 O ASP A 3 19.024 31.049 30.895 1.00 0.00 O ATOM 36 CB ASP A 3 21.812 30.454 30.027 1.00 0.00 C ATOM 37 CG ASP A 3 22.278 31.640 29.202 1.00 0.00 C ATOM 38 OD1 ASP A 3 22.063 32.818 29.565 1.00 0.00 O ATOM 39 OD2 ASP A 3 22.756 31.401 28.072 1.00 0.00 O ATOM 0 H ASP A 3 21.615 28.730 31.611 1.00 0.00 H new ATOM 0 HA ASP A 3 22.104 31.349 31.992 1.00 0.00 H new ATOM 0 HB2 ASP A 3 22.625 29.729 30.073 1.00 0.00 H new ATOM 0 HB3 ASP A 3 20.986 29.974 29.501 1.00 0.00 H new ATOM 44 N PRO A 4 19.884 32.694 32.023 1.00 0.00 N ATOM 45 CA PRO A 4 18.642 33.347 32.385 1.00 0.00 C ATOM 46 C PRO A 4 17.819 33.667 31.145 1.00 0.00 C ATOM 47 O PRO A 4 18.302 34.313 30.227 1.00 0.00 O ATOM 48 CB PRO A 4 19.029 34.654 33.063 1.00 0.00 C ATOM 49 CG PRO A 4 20.499 34.857 32.738 1.00 0.00 C ATOM 50 CD PRO A 4 21.005 33.414 32.588 1.00 0.00 C ATOM 0 HA PRO A 4 18.046 32.702 33.031 1.00 0.00 H new ATOM 0 HB2 PRO A 4 18.426 35.483 32.691 1.00 0.00 H new ATOM 0 HB3 PRO A 4 18.868 34.601 34.140 1.00 0.00 H new ATOM 0 HG2 PRO A 4 20.637 35.433 31.823 1.00 0.00 H new ATOM 0 HG3 PRO A 4 21.021 35.390 33.533 1.00 0.00 H new ATOM 0 HD2 PRO A 4 21.877 33.365 31.936 1.00 0.00 H new ATOM 0 HD3 PRO A 4 21.302 32.995 33.550 1.00 0.00 H new HETATM 58 N DGL A 5 16.525 33.340 31.208 1.00 0.00 N HETATM 59 CA DGL A 5 15.555 33.683 30.188 1.00 0.00 C HETATM 60 C DGL A 5 15.553 32.667 29.053 1.00 0.00 C HETATM 61 O DGL A 5 14.856 32.938 28.082 1.00 0.00 O HETATM 62 CB DGL A 5 14.188 33.906 30.820 1.00 0.00 C HETATM 63 CG DGL A 5 13.396 35.011 30.120 1.00 0.00 C HETATM 64 CD DGL A 5 12.023 35.259 30.725 1.00 0.00 C HETATM 65 OE1 DGL A 5 11.814 36.024 31.695 1.00 0.00 O HETATM 66 OE2 DGL A 5 11.038 34.675 30.218 1.00 0.00 O HETATM 0 HG3 DGL A 5 13.971 35.936 30.156 1.00 0.00 H new HETATM 0 HG2 DGL A 5 13.278 34.750 29.068 1.00 0.00 H new HETATM 0 HE2 DGL A 5 10.273 34.735 30.828 1.00 0.00 H new HETATM 0 HB3 DGL A 5 13.619 32.977 30.786 1.00 0.00 H new HETATM 0 HB2 DGL A 5 14.314 34.164 31.872 1.00 0.00 H new HETATM 0 HA DGL A 5 15.841 34.626 29.722 1.00 0.00 H new HETATM 73 N DHI A 6 16.433 31.665 29.009 1.00 0.00 N HETATM 74 CA DHI A 6 16.601 30.692 27.954 1.00 0.00 C HETATM 75 C DHI A 6 18.029 30.627 27.441 1.00 0.00 C HETATM 76 O DHI A 6 18.801 29.681 27.621 1.00 0.00 O HETATM 77 CB DHI A 6 16.263 29.340 28.587 1.00 0.00 C HETATM 78 CG DHI A 6 14.792 29.107 28.845 1.00 0.00 C HETATM 79 ND1 DHI A 6 13.882 28.540 27.973 1.00 0.00 N HETATM 80 CD2 DHI A 6 14.115 29.492 29.962 1.00 0.00 C HETATM 81 CE1 DHI A 6 12.689 28.441 28.572 1.00 0.00 C HETATM 82 NE2 DHI A 6 12.831 28.993 29.786 1.00 0.00 N HETATM 0 HE2 DHI A 6 12.093 29.040 30.488 1.00 0.00 H new HETATM 0 HE1 DHI A 6 11.783 28.000 28.156 1.00 0.00 H new HETATM 0 HD2 DHI A 6 14.496 30.065 30.807 1.00 0.00 H new HETATM 0 HD1 DHI A 6 14.088 28.243 27.019 1.00 0.00 H new HETATM 0 HB3 DHI A 6 16.632 28.548 27.936 1.00 0.00 H new HETATM 0 HB2 DHI A 6 16.801 29.253 29.531 1.00 0.00 H new HETATM 0 HA DHI A 6 15.968 30.957 27.108 1.00 0.00 H new HETATM 91 N DPR A 7 18.422 31.667 26.703 1.00 0.00 N HETATM 92 CA DPR A 7 19.799 31.773 26.287 1.00 0.00 C HETATM 93 CB DPR A 7 19.965 33.114 25.567 1.00 0.00 C HETATM 94 CG DPR A 7 18.560 33.685 25.357 1.00 0.00 C HETATM 95 CD DPR A 7 17.806 32.964 26.473 1.00 0.00 C HETATM 96 C DPR A 7 20.418 30.598 25.535 1.00 0.00 C HETATM 97 O DPR A 7 19.813 30.120 24.587 1.00 0.00 O HETATM 0 HG3 DPR A 7 18.531 34.769 25.468 1.00 0.00 H new HETATM 0 HG2 DPR A 7 18.161 33.455 24.369 1.00 0.00 H new HETATM 0 HD3 DPR A 7 16.758 32.839 26.199 1.00 0.00 H new HETATM 0 HD2 DPR A 7 17.828 33.558 27.387 1.00 0.00 H new HETATM 0 HB3 DPR A 7 20.574 33.797 26.159 1.00 0.00 H new HETATM 0 HB2 DPR A 7 20.473 32.979 24.612 1.00 0.00 H new HETATM 0 HA DPR A 7 20.395 31.729 27.199 1.00 0.00 H new ATOM 105 N ASN A 8 21.699 30.302 25.756 1.00 0.00 N ATOM 106 CA ASN A 8 22.351 29.258 24.988 1.00 0.00 C ATOM 107 C ASN A 8 22.514 27.965 25.788 1.00 0.00 C ATOM 108 O ASN A 8 23.321 27.105 25.455 1.00 0.00 O ATOM 109 CB ASN A 8 23.661 29.888 24.525 1.00 0.00 C ATOM 110 CG ASN A 8 23.430 30.870 23.382 1.00 0.00 C ATOM 111 OD1 ASN A 8 23.483 30.536 22.194 1.00 0.00 O ATOM 112 ND2 ASN A 8 23.273 32.160 23.649 1.00 0.00 N ATOM 0 H ASN A 8 22.290 30.763 26.447 1.00 0.00 H new ATOM 0 HA ASN A 8 21.761 28.930 24.132 1.00 0.00 H new ATOM 0 HB2 ASN A 8 24.134 30.404 25.361 1.00 0.00 H new ATOM 0 HB3 ASN A 8 24.349 29.106 24.202 1.00 0.00 H new ATOM 0 HD21 ASN A 8 23.201 32.834 22.886 1.00 0.00 H new ATOM 0 HD22 ASN A 8 23.224 32.478 24.617 1.00 0.00 H new HETATM 119 N DAL A 9 21.691 27.771 26.827 1.00 0.00 N HETATM 120 CA DAL A 9 21.439 26.482 27.434 1.00 0.00 C HETATM 121 CB DAL A 9 20.001 26.417 27.959 1.00 0.00 C HETATM 122 C DAL A 9 22.299 26.242 28.676 1.00 0.00 C HETATM 123 O DAL A 9 22.539 27.109 29.502 1.00 0.00 O HETATM 0 HB3 DAL A 9 19.850 27.198 28.704 1.00 0.00 H new HETATM 0 HB2 DAL A 9 19.305 26.564 27.133 1.00 0.00 H new HETATM 0 HB1 DAL A 9 19.823 25.442 28.413 1.00 0.00 H new HETATM 0 HA DAL A 9 21.653 25.750 26.656 1.00 0.00 H new HETATM 0 H DAL A 9 20.953 28.475 26.799 1.00 0.00 H new HETATM 129 N DPR A 10 22.804 25.031 28.891 1.00 0.00 N HETATM 130 CA DPR A 10 23.748 24.783 29.969 1.00 0.00 C HETATM 131 CB DPR A 10 24.064 23.292 29.947 1.00 0.00 C HETATM 132 CG DPR A 10 23.437 22.774 28.665 1.00 0.00 C HETATM 133 CD DPR A 10 22.656 23.904 27.996 1.00 0.00 C HETATM 134 C DPR A 10 23.024 25.064 31.283 1.00 0.00 C HETATM 135 O DPR A 10 21.879 24.689 31.523 1.00 0.00 O HETATM 0 HG3 DPR A 10 24.210 22.402 27.992 1.00 0.00 H new HETATM 0 HG2 DPR A 10 22.774 21.937 28.883 1.00 0.00 H new HETATM 0 HD3 DPR A 10 21.607 23.637 27.865 1.00 0.00 H new HETATM 0 HD2 DPR A 10 23.054 24.129 27.006 1.00 0.00 H new HETATM 0 HB3 DPR A 10 25.140 23.117 29.959 1.00 0.00 H new HETATM 0 HB2 DPR A 10 23.650 22.788 30.820 1.00 0.00 H new HETATM 0 HA DPR A 10 24.645 25.394 29.866 1.00 0.00 H new TER 143 DPR A 10