USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, 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 H2 : A 1 GLU N : A 10 DPR C :(NH2R) USER MOD NoAdj-H: A 1 GLU H3 : 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 DGL OE2 : rot 165:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.198 X(o=0.2,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 23.902 25.063 32.402 1.00 0.00 N ATOM 2 CA GLU A 1 23.335 25.213 33.733 1.00 0.00 C ATOM 3 C GLU A 1 22.039 25.985 33.921 1.00 0.00 C ATOM 4 O GLU A 1 21.363 25.700 34.904 1.00 0.00 O ATOM 5 CB GLU A 1 24.405 25.855 34.603 1.00 0.00 C ATOM 6 CG GLU A 1 24.316 25.781 36.125 1.00 0.00 C ATOM 7 CD GLU A 1 25.546 26.353 36.815 1.00 0.00 C ATOM 8 OE1 GLU A 1 26.493 25.557 37.000 1.00 0.00 O ATOM 9 OE2 GLU A 1 25.494 27.519 37.255 1.00 0.00 O ATOM 0 H1 GLU A 1 24.782 24.511 32.460 1.00 0.00 H new ATOM 0 HA GLU A 1 23.040 24.199 34.002 1.00 0.00 H new ATOM 0 HB2 GLU A 1 25.360 25.415 34.315 1.00 0.00 H new ATOM 0 HB3 GLU A 1 24.447 26.911 34.335 1.00 0.00 H new ATOM 0 HG2 GLU A 1 23.432 26.323 36.460 1.00 0.00 H new ATOM 0 HG3 GLU A 1 24.186 24.742 36.427 1.00 0.00 H new HETATM 16 N DVA A 2 21.652 26.932 33.057 1.00 0.00 N HETATM 17 CA DVA A 2 20.456 27.738 33.192 1.00 0.00 C HETATM 18 CB DVA A 2 19.274 27.157 32.425 1.00 0.00 C HETATM 19 CG1 DVA A 2 18.987 25.673 32.667 1.00 0.00 C HETATM 20 CG2 DVA A 2 18.036 27.999 32.708 1.00 0.00 C HETATM 21 C DVA A 2 20.691 29.194 32.810 1.00 0.00 C HETATM 22 O DVA A 2 20.456 30.072 33.629 1.00 0.00 O HETATM 0 HG23 DVA A 2 17.823 27.985 33.777 1.00 0.00 H new HETATM 0 HG22 DVA A 2 18.213 29.026 32.387 1.00 0.00 H new HETATM 0 HG21 DVA A 2 17.185 27.590 32.163 1.00 0.00 H new HETATM 0 HG13 DVA A 2 19.857 25.082 32.379 1.00 0.00 H new HETATM 0 HG12 DVA A 2 18.773 25.511 33.723 1.00 0.00 H new HETATM 0 HG11 DVA A 2 18.127 25.367 32.072 1.00 0.00 H new HETATM 0 HB DVA A 2 19.553 27.201 31.372 1.00 0.00 H new HETATM 0 HA DVA A 2 20.200 27.715 34.251 1.00 0.00 H new ATOM 32 N ASP A 3 21.285 29.424 31.626 1.00 0.00 N ATOM 33 CA ASP A 3 21.471 30.759 31.087 1.00 0.00 C ATOM 34 C ASP A 3 20.186 31.578 30.990 1.00 0.00 C ATOM 35 O ASP A 3 19.236 31.089 30.377 1.00 0.00 O ATOM 36 CB ASP A 3 22.176 30.699 29.741 1.00 0.00 C ATOM 37 CG ASP A 3 22.453 32.048 29.088 1.00 0.00 C ATOM 38 OD1 ASP A 3 23.574 32.589 29.265 1.00 0.00 O ATOM 39 OD2 ASP A 3 21.490 32.648 28.580 1.00 0.00 O ATOM 0 H ASP A 3 21.645 28.682 31.025 1.00 0.00 H new ATOM 0 HA ASP A 3 22.100 31.285 31.805 1.00 0.00 H new ATOM 0 HB2 ASP A 3 23.123 30.175 29.869 1.00 0.00 H new ATOM 0 HB3 ASP A 3 21.571 30.102 29.059 1.00 0.00 H new ATOM 44 N PRO A 4 20.097 32.811 31.486 1.00 0.00 N ATOM 45 CA PRO A 4 18.875 33.469 31.923 1.00 0.00 C ATOM 46 C PRO A 4 17.957 33.821 30.765 1.00 0.00 C ATOM 47 O PRO A 4 18.333 34.591 29.873 1.00 0.00 O ATOM 48 CB PRO A 4 19.408 34.652 32.736 1.00 0.00 C ATOM 49 CG PRO A 4 20.701 35.015 32.016 1.00 0.00 C ATOM 50 CD PRO A 4 21.258 33.658 31.587 1.00 0.00 C ATOM 0 HA PRO A 4 18.215 32.844 32.525 1.00 0.00 H new ATOM 0 HB2 PRO A 4 18.704 35.484 32.744 1.00 0.00 H new ATOM 0 HB3 PRO A 4 19.589 34.377 33.775 1.00 0.00 H new ATOM 0 HG2 PRO A 4 20.516 35.663 31.159 1.00 0.00 H new ATOM 0 HG3 PRO A 4 21.392 35.544 32.672 1.00 0.00 H new ATOM 0 HD2 PRO A 4 21.784 33.727 30.635 1.00 0.00 H new ATOM 0 HD3 PRO A 4 21.970 33.272 32.317 1.00 0.00 H new HETATM 58 N DGL A 5 16.725 33.314 30.856 1.00 0.00 N HETATM 59 CA DGL A 5 15.630 33.475 29.921 1.00 0.00 C HETATM 60 C DGL A 5 15.352 32.248 29.064 1.00 0.00 C HETATM 61 O DGL A 5 14.345 32.137 28.380 1.00 0.00 O HETATM 62 CB DGL A 5 14.351 33.859 30.653 1.00 0.00 C HETATM 63 CG DGL A 5 14.543 35.293 31.143 1.00 0.00 C HETATM 64 CD DGL A 5 13.339 35.912 31.836 1.00 0.00 C HETATM 65 OE1 DGL A 5 12.178 35.848 31.389 1.00 0.00 O HETATM 66 OE2 DGL A 5 13.557 36.759 32.736 1.00 0.00 O HETATM 0 HG3 DGL A 5 15.388 35.314 31.832 1.00 0.00 H new HETATM 0 HG2 DGL A 5 14.811 35.917 30.291 1.00 0.00 H new HETATM 0 HE2 DGL A 5 12.730 37.245 32.935 1.00 0.00 H new HETATM 0 HB3 DGL A 5 13.489 33.788 29.990 1.00 0.00 H new HETATM 0 HB2 DGL A 5 14.166 33.185 31.489 1.00 0.00 H new HETATM 0 HA DGL A 5 15.949 34.270 29.248 1.00 0.00 H new HETATM 73 N DHI A 6 16.341 31.350 29.066 1.00 0.00 N HETATM 74 CA DHI A 6 16.558 30.347 28.046 1.00 0.00 C HETATM 75 C DHI A 6 17.927 30.632 27.454 1.00 0.00 C HETATM 76 O DHI A 6 18.885 29.912 27.708 1.00 0.00 O HETATM 77 CB DHI A 6 16.541 29.017 28.788 1.00 0.00 C HETATM 78 CG DHI A 6 15.157 28.478 29.065 1.00 0.00 C HETATM 79 ND1 DHI A 6 14.607 27.317 28.558 1.00 0.00 N HETATM 80 CD2 DHI A 6 14.225 29.006 29.926 1.00 0.00 C HETATM 81 CE1 DHI A 6 13.409 27.115 29.120 1.00 0.00 C HETATM 82 NE2 DHI A 6 13.162 28.134 29.965 1.00 0.00 N HETATM 0 HE2 DHI A 6 12.326 28.241 30.539 1.00 0.00 H new HETATM 0 HE1 DHI A 6 12.747 26.271 28.927 1.00 0.00 H new HETATM 0 HD2 DHI A 6 14.312 29.943 30.476 1.00 0.00 H new HETATM 0 HD1 DHI A 6 15.044 26.710 27.865 1.00 0.00 H new HETATM 0 HB3 DHI A 6 17.095 28.281 28.204 1.00 0.00 H new HETATM 0 HB2 DHI A 6 17.068 29.135 29.735 1.00 0.00 H new HETATM 0 HA DHI A 6 15.819 30.339 27.245 1.00 0.00 H new HETATM 91 N DPR A 7 18.097 31.623 26.570 1.00 0.00 N HETATM 92 CA DPR A 7 19.361 32.098 26.067 1.00 0.00 C HETATM 93 CB DPR A 7 19.102 33.115 24.955 1.00 0.00 C HETATM 94 CG DPR A 7 17.688 32.748 24.525 1.00 0.00 C HETATM 95 CD DPR A 7 17.040 32.273 25.825 1.00 0.00 C HETATM 96 C DPR A 7 20.315 30.996 25.644 1.00 0.00 C HETATM 97 O DPR A 7 19.975 30.347 24.654 1.00 0.00 O HETATM 0 HG3 DPR A 7 17.161 33.603 24.101 1.00 0.00 H new HETATM 0 HG2 DPR A 7 17.688 31.966 23.766 1.00 0.00 H new HETATM 0 HD3 DPR A 7 16.220 31.584 25.625 1.00 0.00 H new HETATM 0 HD2 DPR A 7 16.623 33.111 26.385 1.00 0.00 H new HETATM 0 HB3 DPR A 7 19.167 34.142 25.316 1.00 0.00 H new HETATM 0 HB2 DPR A 7 19.817 33.019 24.138 1.00 0.00 H new HETATM 0 HA DPR A 7 19.884 32.587 26.889 1.00 0.00 H new ATOM 105 N ASN A 8 21.428 30.776 26.344 1.00 0.00 N ATOM 106 CA ASN A 8 22.426 29.800 25.967 1.00 0.00 C ATOM 107 C ASN A 8 22.280 28.417 26.576 1.00 0.00 C ATOM 108 O ASN A 8 23.143 27.554 26.425 1.00 0.00 O ATOM 109 CB ASN A 8 23.845 30.302 26.221 1.00 0.00 C ATOM 110 CG ASN A 8 24.058 31.668 25.583 1.00 0.00 C ATOM 111 OD1 ASN A 8 24.210 31.737 24.361 1.00 0.00 O ATOM 112 ND2 ASN A 8 24.276 32.679 26.425 1.00 0.00 N ATOM 0 H ASN A 8 21.656 31.283 27.199 1.00 0.00 H new ATOM 0 HA ASN A 8 22.241 29.680 24.899 1.00 0.00 H new ATOM 0 HB2 ASN A 8 24.027 30.365 27.294 1.00 0.00 H new ATOM 0 HB3 ASN A 8 24.565 29.591 25.817 1.00 0.00 H new ATOM 0 HD21 ASN A 8 24.589 33.582 26.068 1.00 0.00 H new ATOM 0 HD22 ASN A 8 24.129 32.550 27.426 1.00 0.00 H new HETATM 119 N DAL A 9 21.221 28.063 27.311 1.00 0.00 N HETATM 120 CA DAL A 9 21.138 26.720 27.844 1.00 0.00 C HETATM 121 CB DAL A 9 19.693 26.439 28.279 1.00 0.00 C HETATM 122 C DAL A 9 22.190 26.434 28.903 1.00 0.00 C HETATM 123 O DAL A 9 22.530 27.357 29.627 1.00 0.00 O HETATM 0 HB3 DAL A 9 19.398 27.156 29.045 1.00 0.00 H new HETATM 0 HB2 DAL A 9 19.029 26.533 27.419 1.00 0.00 H new HETATM 0 HB1 DAL A 9 19.624 25.428 28.681 1.00 0.00 H new HETATM 0 HA DAL A 9 21.384 26.005 27.059 1.00 0.00 H new HETATM 0 H DAL A 9 20.388 28.650 27.275 1.00 0.00 H new HETATM 129 N DPR A 10 22.752 25.222 28.994 1.00 0.00 N HETATM 130 CA DPR A 10 23.750 24.821 29.969 1.00 0.00 C HETATM 131 CB DPR A 10 24.308 23.526 29.386 1.00 0.00 C HETATM 132 CG DPR A 10 23.132 22.819 28.710 1.00 0.00 C HETATM 133 CD DPR A 10 22.391 24.065 28.212 1.00 0.00 C HETATM 134 C DPR A 10 23.217 24.568 31.364 1.00 0.00 C HETATM 135 O DPR A 10 22.186 23.914 31.542 1.00 0.00 O HETATM 0 HG3 DPR A 10 23.442 22.157 27.901 1.00 0.00 H new HETATM 0 HG2 DPR A 10 22.540 22.221 29.403 1.00 0.00 H new HETATM 0 HD3 DPR A 10 21.315 23.902 28.271 1.00 0.00 H new HETATM 0 HD2 DPR A 10 22.629 24.241 27.163 1.00 0.00 H new HETATM 0 HB3 DPR A 10 25.102 23.733 28.669 1.00 0.00 H new HETATM 0 HB2 DPR A 10 24.740 22.902 30.168 1.00 0.00 H new HETATM 0 HA DPR A 10 24.478 25.620 30.112 1.00 0.00 H new TER 143 DPR A 10