USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=2 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 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+ -160:sc= 0 (180deg=-0.172) USER MOD Single : A 5 DGL OE2 : rot 172:sc= -0.0554 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 23.985 25.421 32.161 1.00 0.00 N ATOM 2 CA GLU A 1 23.743 25.267 33.579 1.00 0.00 C ATOM 3 C GLU A 1 22.660 26.190 34.100 1.00 0.00 C ATOM 4 O GLU A 1 22.355 26.067 35.289 1.00 0.00 O ATOM 5 CB GLU A 1 24.958 25.270 34.500 1.00 0.00 C ATOM 6 CG GLU A 1 25.893 24.085 34.264 1.00 0.00 C ATOM 7 CD GLU A 1 27.273 24.317 34.861 1.00 0.00 C ATOM 8 OE1 GLU A 1 28.040 25.134 34.318 1.00 0.00 O ATOM 9 OE2 GLU A 1 27.671 23.646 35.848 1.00 0.00 O ATOM 0 H3 GLU A 1 24.462 24.572 31.796 1.00 0.00 H new ATOM 0 HA GLU A 1 23.385 24.238 33.625 1.00 0.00 H new ATOM 0 HB2 GLU A 1 25.513 26.197 34.356 1.00 0.00 H new ATOM 0 HB3 GLU A 1 24.621 25.258 35.536 1.00 0.00 H new ATOM 0 HG2 GLU A 1 25.456 23.187 34.700 1.00 0.00 H new ATOM 0 HG3 GLU A 1 25.987 23.906 33.193 1.00 0.00 H new HETATM 16 N DVA A 2 22.044 27.062 33.300 1.00 0.00 N HETATM 17 CA DVA A 2 20.863 27.850 33.605 1.00 0.00 C HETATM 18 CB DVA A 2 19.584 27.204 33.079 1.00 0.00 C HETATM 19 CG1 DVA A 2 19.394 25.763 33.546 1.00 0.00 C HETATM 20 CG2 DVA A 2 18.307 27.914 33.533 1.00 0.00 C HETATM 21 C DVA A 2 21.013 29.311 33.221 1.00 0.00 C HETATM 22 O DVA A 2 20.863 30.159 34.103 1.00 0.00 O HETATM 0 HG23 DVA A 2 18.252 27.904 34.622 1.00 0.00 H new HETATM 0 HG22 DVA A 2 18.319 28.945 33.180 1.00 0.00 H new HETATM 0 HG21 DVA A 2 17.439 27.400 33.121 1.00 0.00 H new HETATM 0 HG13 DVA A 2 20.231 25.156 33.202 1.00 0.00 H new HETATM 0 HG12 DVA A 2 19.349 25.736 34.635 1.00 0.00 H new HETATM 0 HG11 DVA A 2 18.466 25.367 33.135 1.00 0.00 H new HETATM 0 HB DVA A 2 19.722 27.269 32.000 1.00 0.00 H new HETATM 0 HA DVA A 2 20.763 27.855 34.690 1.00 0.00 H new ATOM 32 N ASP A 3 21.214 29.558 31.924 1.00 0.00 N ATOM 33 CA ASP A 3 21.073 30.873 31.340 1.00 0.00 C ATOM 34 C ASP A 3 19.681 31.437 31.602 1.00 0.00 C ATOM 35 O ASP A 3 18.750 30.661 31.384 1.00 0.00 O ATOM 36 CB ASP A 3 21.382 30.904 29.841 1.00 0.00 C ATOM 37 CG ASP A 3 22.767 30.389 29.482 1.00 0.00 C ATOM 38 OD1 ASP A 3 23.636 30.256 30.377 1.00 0.00 O ATOM 39 OD2 ASP A 3 22.967 30.180 28.275 1.00 0.00 O ATOM 0 H ASP A 3 21.481 28.838 31.253 1.00 0.00 H new ATOM 0 HA ASP A 3 21.817 31.502 31.829 1.00 0.00 H new ATOM 0 HB2 ASP A 3 20.637 30.308 29.315 1.00 0.00 H new ATOM 0 HB3 ASP A 3 21.282 31.928 29.481 1.00 0.00 H new ATOM 44 N PRO A 4 19.580 32.649 32.145 1.00 0.00 N ATOM 45 CA PRO A 4 18.315 33.312 32.394 1.00 0.00 C ATOM 46 C PRO A 4 17.553 33.483 31.090 1.00 0.00 C ATOM 47 O PRO A 4 18.084 34.064 30.156 1.00 0.00 O ATOM 48 CB PRO A 4 18.704 34.611 33.106 1.00 0.00 C ATOM 49 CG PRO A 4 20.174 34.886 32.809 1.00 0.00 C ATOM 50 CD PRO A 4 20.712 33.532 32.338 1.00 0.00 C ATOM 0 HA PRO A 4 17.621 32.753 33.021 1.00 0.00 H new ATOM 0 HB2 PRO A 4 18.084 35.437 32.759 1.00 0.00 H new ATOM 0 HB3 PRO A 4 18.542 34.521 34.180 1.00 0.00 H new ATOM 0 HG2 PRO A 4 20.291 35.651 32.042 1.00 0.00 H new ATOM 0 HG3 PRO A 4 20.702 35.240 33.695 1.00 0.00 H new ATOM 0 HD2 PRO A 4 21.271 33.645 31.409 1.00 0.00 H new ATOM 0 HD3 PRO A 4 21.399 33.117 33.075 1.00 0.00 H new HETATM 58 N DGL A 5 16.337 32.929 31.044 1.00 0.00 N HETATM 59 CA DGL A 5 15.369 33.251 30.016 1.00 0.00 C HETATM 60 C DGL A 5 15.656 32.714 28.620 1.00 0.00 C HETATM 61 O DGL A 5 15.238 33.410 27.703 1.00 0.00 O HETATM 62 CB DGL A 5 14.078 32.702 30.624 1.00 0.00 C HETATM 63 CG DGL A 5 12.896 33.016 29.713 1.00 0.00 C HETATM 64 CD DGL A 5 11.714 32.323 30.375 1.00 0.00 C HETATM 65 OE1 DGL A 5 10.943 33.087 30.991 1.00 0.00 O HETATM 66 OE2 DGL A 5 11.534 31.095 30.159 1.00 0.00 O HETATM 0 HG3 DGL A 5 12.732 34.090 29.631 1.00 0.00 H new HETATM 0 HG2 DGL A 5 13.062 32.641 28.703 1.00 0.00 H new HETATM 0 HE2 DGL A 5 10.821 30.761 30.743 1.00 0.00 H new HETATM 0 HB3 DGL A 5 14.163 31.624 30.765 1.00 0.00 H new HETATM 0 HB2 DGL A 5 13.915 33.140 31.609 1.00 0.00 H new HETATM 0 HA DGL A 5 15.355 34.319 29.798 1.00 0.00 H new HETATM 73 N DHI A 6 16.436 31.627 28.513 1.00 0.00 N HETATM 74 CA DHI A 6 16.897 30.995 27.301 1.00 0.00 C HETATM 75 C DHI A 6 18.410 31.033 27.197 1.00 0.00 C HETATM 76 O DHI A 6 19.093 30.040 27.449 1.00 0.00 O HETATM 77 CB DHI A 6 16.207 29.648 27.090 1.00 0.00 C HETATM 78 CG DHI A 6 14.706 29.757 27.168 1.00 0.00 C HETATM 79 ND1 DHI A 6 13.794 30.134 26.201 1.00 0.00 N HETATM 80 CD2 DHI A 6 14.072 29.479 28.358 1.00 0.00 C HETATM 81 CE1 DHI A 6 12.591 29.978 26.783 1.00 0.00 C HETATM 82 NE2 DHI A 6 12.730 29.592 28.068 1.00 0.00 N HETATM 0 HE2 DHI A 6 11.966 29.413 28.719 1.00 0.00 H new HETATM 0 HE1 DHI A 6 11.635 30.141 26.285 1.00 0.00 H new HETATM 0 HD2 DHI A 6 14.529 29.226 29.315 1.00 0.00 H new HETATM 0 HD1 DHI A 6 13.990 30.459 25.254 1.00 0.00 H new HETATM 0 HB3 DHI A 6 16.490 29.246 26.117 1.00 0.00 H new HETATM 0 HB2 DHI A 6 16.557 28.941 27.842 1.00 0.00 H new HETATM 0 HA DHI A 6 16.586 31.571 26.429 1.00 0.00 H new HETATM 91 N DPR A 7 18.977 32.169 26.784 1.00 0.00 N HETATM 92 CA DPR A 7 20.390 32.230 26.467 1.00 0.00 C HETATM 93 CB DPR A 7 20.618 33.622 25.902 1.00 0.00 C HETATM 94 CG DPR A 7 19.295 33.964 25.228 1.00 0.00 C HETATM 95 CD DPR A 7 18.321 33.320 26.199 1.00 0.00 C HETATM 96 C DPR A 7 20.702 31.113 25.487 1.00 0.00 C HETATM 97 O DPR A 7 20.073 31.072 24.427 1.00 0.00 O HETATM 0 HG3 DPR A 7 19.141 35.039 25.137 1.00 0.00 H new HETATM 0 HG2 DPR A 7 19.219 33.545 24.225 1.00 0.00 H new HETATM 0 HD3 DPR A 7 17.409 33.019 25.683 1.00 0.00 H new HETATM 0 HD2 DPR A 7 18.029 34.029 26.974 1.00 0.00 H new HETATM 0 HB3 DPR A 7 20.863 34.337 26.687 1.00 0.00 H new HETATM 0 HB2 DPR A 7 21.444 33.634 25.191 1.00 0.00 H new HETATM 0 HA DPR A 7 21.052 32.082 27.320 1.00 0.00 H new ATOM 105 N ASN A 8 21.562 30.170 25.882 1.00 0.00 N ATOM 106 CA ASN A 8 21.995 28.962 25.206 1.00 0.00 C ATOM 107 C ASN A 8 21.987 27.788 26.175 1.00 0.00 C ATOM 108 O ASN A 8 22.645 26.777 25.915 1.00 0.00 O ATOM 109 CB ASN A 8 23.358 29.187 24.567 1.00 0.00 C ATOM 110 CG ASN A 8 23.471 30.367 23.609 1.00 0.00 C ATOM 111 OD1 ASN A 8 23.035 30.367 22.448 1.00 0.00 O ATOM 112 ND2 ASN A 8 23.872 31.561 24.034 1.00 0.00 N ATOM 0 H ASN A 8 22.019 30.253 26.790 1.00 0.00 H new ATOM 0 HA ASN A 8 21.300 28.716 24.404 1.00 0.00 H new ATOM 0 HB2 ASN A 8 24.090 29.322 25.363 1.00 0.00 H new ATOM 0 HB3 ASN A 8 23.636 28.281 24.028 1.00 0.00 H new ATOM 0 HD21 ASN A 8 23.804 32.371 23.418 1.00 0.00 H new ATOM 0 HD22 ASN A 8 24.247 31.667 24.976 1.00 0.00 H new HETATM 119 N DAL A 9 21.092 27.796 27.161 1.00 0.00 N HETATM 120 CA DAL A 9 20.695 26.716 28.042 1.00 0.00 C HETATM 121 CB DAL A 9 19.301 27.055 28.577 1.00 0.00 C HETATM 122 C DAL A 9 21.734 26.357 29.085 1.00 0.00 C HETATM 123 O DAL A 9 21.730 27.047 30.102 1.00 0.00 O HETATM 0 HB3 DAL A 9 19.340 27.998 29.122 1.00 0.00 H new HETATM 0 HB2 DAL A 9 18.604 27.145 27.744 1.00 0.00 H new HETATM 0 HB1 DAL A 9 18.966 26.263 29.247 1.00 0.00 H new HETATM 0 HA DAL A 9 20.632 25.778 27.490 1.00 0.00 H new HETATM 0 H DAL A 9 20.465 28.586 27.007 1.00 0.00 H new HETATM 129 N DPR A 10 22.545 25.305 28.928 1.00 0.00 N HETATM 130 CA DPR A 10 23.659 24.984 29.800 1.00 0.00 C HETATM 131 CB DPR A 10 24.314 23.792 29.110 1.00 0.00 C HETATM 132 CG DPR A 10 23.144 23.018 28.487 1.00 0.00 C HETATM 133 CD DPR A 10 22.359 24.222 27.972 1.00 0.00 C HETATM 134 C DPR A 10 23.207 24.851 31.242 1.00 0.00 C HETATM 135 O DPR A 10 22.202 24.246 31.617 1.00 0.00 O HETATM 0 HG3 DPR A 10 23.455 22.339 27.693 1.00 0.00 H new HETATM 0 HG2 DPR A 10 22.589 22.425 29.214 1.00 0.00 H new HETATM 0 HD3 DPR A 10 21.302 23.976 27.871 1.00 0.00 H new HETATM 0 HD2 DPR A 10 22.713 24.517 26.984 1.00 0.00 H new HETATM 0 HB3 DPR A 10 25.026 24.115 28.350 1.00 0.00 H new HETATM 0 HB2 DPR A 10 24.864 23.175 29.821 1.00 0.00 H new HETATM 0 HA DPR A 10 24.418 25.757 29.923 1.00 0.00 H new TER 143 DPR A 10