USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, 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 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+ 180:sc= -0.202 (180deg=-0.202) USER MOD Single : A 5 DGL OE2 : rot 179:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 23.565 25.133 31.668 1.00 0.00 N ATOM 2 CA GLU A 1 23.692 25.288 33.108 1.00 0.00 C ATOM 3 C GLU A 1 22.534 26.026 33.759 1.00 0.00 C ATOM 4 O GLU A 1 22.408 25.962 34.983 1.00 0.00 O ATOM 5 CB GLU A 1 24.976 26.047 33.462 1.00 0.00 C ATOM 6 CG GLU A 1 25.064 27.391 32.741 1.00 0.00 C ATOM 7 CD GLU A 1 26.517 27.840 32.611 1.00 0.00 C ATOM 8 OE1 GLU A 1 27.168 28.385 33.525 1.00 0.00 O ATOM 9 OE2 GLU A 1 27.142 27.550 31.565 1.00 0.00 O ATOM 0 H3 GLU A 1 24.392 24.621 31.300 1.00 0.00 H new ATOM 0 HA GLU A 1 23.706 24.269 33.494 1.00 0.00 H new ATOM 0 HB2 GLU A 1 25.015 26.210 34.539 1.00 0.00 H new ATOM 0 HB3 GLU A 1 25.841 25.438 33.200 1.00 0.00 H new ATOM 0 HG2 GLU A 1 24.614 27.309 31.752 1.00 0.00 H new ATOM 0 HG3 GLU A 1 24.494 28.141 33.289 1.00 0.00 H new HETATM 16 N DVA A 2 21.679 26.808 33.096 1.00 0.00 N HETATM 17 CA DVA A 2 20.573 27.414 33.797 1.00 0.00 C HETATM 18 CB DVA A 2 19.237 26.800 33.366 1.00 0.00 C HETATM 19 CG1 DVA A 2 18.912 26.930 31.876 1.00 0.00 C HETATM 20 CG2 DVA A 2 19.169 25.307 33.667 1.00 0.00 C HETATM 21 C DVA A 2 20.591 28.919 33.548 1.00 0.00 C HETATM 22 O DVA A 2 20.196 29.652 34.441 1.00 0.00 O HETATM 0 HG23 DVA A 2 19.967 24.791 33.133 1.00 0.00 H new HETATM 0 HG22 DVA A 2 19.286 25.146 34.739 1.00 0.00 H new HETATM 0 HG21 DVA A 2 18.205 24.914 33.345 1.00 0.00 H new HETATM 0 HG13 DVA A 2 18.871 27.985 31.603 1.00 0.00 H new HETATM 0 HG12 DVA A 2 19.685 26.433 31.290 1.00 0.00 H new HETATM 0 HG11 DVA A 2 17.947 26.465 31.672 1.00 0.00 H new HETATM 0 HB DVA A 2 18.517 27.378 33.945 1.00 0.00 H new HETATM 0 HA DVA A 2 20.680 27.224 34.865 1.00 0.00 H new ATOM 32 N ASP A 3 20.973 29.358 32.345 1.00 0.00 N ATOM 33 CA ASP A 3 21.108 30.758 31.999 1.00 0.00 C ATOM 34 C ASP A 3 19.721 31.354 31.826 1.00 0.00 C ATOM 35 O ASP A 3 18.867 30.746 31.174 1.00 0.00 O ATOM 36 CB ASP A 3 21.946 30.967 30.750 1.00 0.00 C ATOM 37 CG ASP A 3 23.399 30.547 30.936 1.00 0.00 C ATOM 38 OD1 ASP A 3 23.841 29.520 30.377 1.00 0.00 O ATOM 39 OD2 ASP A 3 24.071 31.428 31.516 1.00 0.00 O ATOM 0 H ASP A 3 21.200 28.729 31.575 1.00 0.00 H new ATOM 0 HA ASP A 3 21.635 31.264 32.808 1.00 0.00 H new ATOM 0 HB2 ASP A 3 21.511 30.400 29.927 1.00 0.00 H new ATOM 0 HB3 ASP A 3 21.910 32.019 30.466 1.00 0.00 H new ATOM 44 N PRO A 4 19.443 32.597 32.227 1.00 0.00 N ATOM 45 CA PRO A 4 18.178 33.307 32.200 1.00 0.00 C ATOM 46 C PRO A 4 17.607 33.751 30.859 1.00 0.00 C ATOM 47 O PRO A 4 18.374 34.068 29.949 1.00 0.00 O ATOM 48 CB PRO A 4 18.314 34.512 33.130 1.00 0.00 C ATOM 49 CG PRO A 4 19.809 34.852 33.098 1.00 0.00 C ATOM 50 CD PRO A 4 20.394 33.458 32.900 1.00 0.00 C ATOM 0 HA PRO A 4 17.443 32.567 32.517 1.00 0.00 H new ATOM 0 HB2 PRO A 4 17.708 35.350 32.785 1.00 0.00 H new ATOM 0 HB3 PRO A 4 17.982 34.273 34.141 1.00 0.00 H new ATOM 0 HG2 PRO A 4 20.065 35.531 32.284 1.00 0.00 H new ATOM 0 HG3 PRO A 4 20.150 35.320 34.022 1.00 0.00 H new ATOM 0 HD2 PRO A 4 21.312 33.522 32.315 1.00 0.00 H new ATOM 0 HD3 PRO A 4 20.661 33.029 33.866 1.00 0.00 H new HETATM 58 N DGL A 5 16.277 33.791 30.734 1.00 0.00 N HETATM 59 CA DGL A 5 15.542 34.086 29.525 1.00 0.00 C HETATM 60 C DGL A 5 15.615 32.967 28.499 1.00 0.00 C HETATM 61 O DGL A 5 14.855 32.975 27.540 1.00 0.00 O HETATM 62 CB DGL A 5 14.072 34.200 29.936 1.00 0.00 C HETATM 63 CG DGL A 5 13.849 35.402 30.845 1.00 0.00 C HETATM 64 CD DGL A 5 13.867 35.028 32.331 1.00 0.00 C HETATM 65 OE1 DGL A 5 14.882 34.711 32.972 1.00 0.00 O HETATM 66 OE2 DGL A 5 12.851 35.336 33.004 1.00 0.00 O HETATM 0 HG3 DGL A 5 14.621 36.147 30.652 1.00 0.00 H new HETATM 0 HG2 DGL A 5 12.892 35.864 30.602 1.00 0.00 H new HETATM 0 HE2 DGL A 5 12.971 35.041 33.931 1.00 0.00 H new HETATM 0 HB3 DGL A 5 13.448 34.292 29.047 1.00 0.00 H new HETATM 0 HB2 DGL A 5 13.763 33.289 30.449 1.00 0.00 H new HETATM 0 HA DGL A 5 15.962 34.987 29.078 1.00 0.00 H new HETATM 73 N DHI A 6 16.515 31.996 28.696 1.00 0.00 N HETATM 74 CA DHI A 6 16.817 30.882 27.821 1.00 0.00 C HETATM 75 C DHI A 6 18.298 30.773 27.483 1.00 0.00 C HETATM 76 O DHI A 6 18.999 29.841 27.847 1.00 0.00 O HETATM 77 CB DHI A 6 16.189 29.648 28.457 1.00 0.00 C HETATM 78 CG DHI A 6 14.694 29.793 28.543 1.00 0.00 C HETATM 79 ND1 DHI A 6 13.753 29.248 27.690 1.00 0.00 N HETATM 80 CD2 DHI A 6 14.050 30.252 29.660 1.00 0.00 C HETATM 81 CE1 DHI A 6 12.590 29.439 28.335 1.00 0.00 C HETATM 82 NE2 DHI A 6 12.690 30.013 29.541 1.00 0.00 N HETATM 0 HE2 DHI A 6 11.947 30.223 30.208 1.00 0.00 H new HETATM 0 HE1 DHI A 6 11.631 29.147 27.906 1.00 0.00 H new HETATM 0 HD2 DHI A 6 14.532 30.732 30.512 1.00 0.00 H new HETATM 0 HD1 DHI A 6 13.906 28.805 26.784 1.00 0.00 H new HETATM 0 HB3 DHI A 6 16.440 28.764 27.871 1.00 0.00 H new HETATM 0 HB2 DHI A 6 16.602 29.497 29.454 1.00 0.00 H new HETATM 0 HA DHI A 6 16.382 31.021 26.831 1.00 0.00 H new HETATM 91 N DPR A 7 18.951 31.830 27.019 1.00 0.00 N HETATM 92 CA DPR A 7 20.377 31.777 26.739 1.00 0.00 C HETATM 93 CB DPR A 7 20.709 33.177 26.210 1.00 0.00 C HETATM 94 CG DPR A 7 19.407 33.742 25.654 1.00 0.00 C HETATM 95 CD DPR A 7 18.351 33.049 26.507 1.00 0.00 C HETATM 96 C DPR A 7 20.569 30.703 25.677 1.00 0.00 C HETATM 97 O DPR A 7 19.687 30.551 24.843 1.00 0.00 O HETATM 0 HG3 DPR A 7 19.361 34.826 25.754 1.00 0.00 H new HETATM 0 HG2 DPR A 7 19.286 33.514 24.595 1.00 0.00 H new HETATM 0 HD3 DPR A 7 17.464 32.823 25.915 1.00 0.00 H new HETATM 0 HD2 DPR A 7 18.032 33.695 27.325 1.00 0.00 H new HETATM 0 HB3 DPR A 7 21.100 33.811 27.006 1.00 0.00 H new HETATM 0 HB2 DPR A 7 21.475 33.129 25.436 1.00 0.00 H new HETATM 0 HA DPR A 7 21.015 31.533 27.589 1.00 0.00 H new ATOM 105 N ASN A 8 21.650 29.922 25.788 1.00 0.00 N ATOM 106 CA ASN A 8 21.954 28.726 25.032 1.00 0.00 C ATOM 107 C ASN A 8 21.319 27.506 25.687 1.00 0.00 C ATOM 108 O ASN A 8 21.324 26.528 24.931 1.00 0.00 O ATOM 109 CB ASN A 8 23.464 28.607 24.878 1.00 0.00 C ATOM 110 CG ASN A 8 24.088 29.900 24.362 1.00 0.00 C ATOM 111 OD1 ASN A 8 23.603 30.532 23.433 1.00 0.00 O ATOM 112 ND2 ASN A 8 25.142 30.430 24.994 1.00 0.00 N ATOM 0 H ASN A 8 22.384 30.136 26.463 1.00 0.00 H new ATOM 0 HA ASN A 8 21.525 28.788 24.032 1.00 0.00 H new ATOM 0 HB2 ASN A 8 23.908 28.349 25.840 1.00 0.00 H new ATOM 0 HB3 ASN A 8 23.696 27.793 24.191 1.00 0.00 H new ATOM 0 HD21 ASN A 8 25.514 31.332 24.697 1.00 0.00 H new ATOM 0 HD22 ASN A 8 25.573 29.932 25.773 1.00 0.00 H new HETATM 119 N DAL A 9 20.844 27.509 26.928 1.00 0.00 N HETATM 120 CA DAL A 9 20.450 26.343 27.700 1.00 0.00 C HETATM 121 CB DAL A 9 19.078 26.572 28.317 1.00 0.00 C HETATM 122 C DAL A 9 21.591 25.821 28.577 1.00 0.00 C HETATM 123 O DAL A 9 22.298 26.638 29.163 1.00 0.00 O HETATM 0 HB3 DAL A 9 19.114 27.442 28.972 1.00 0.00 H new HETATM 0 HB2 DAL A 9 18.348 26.744 27.526 1.00 0.00 H new HETATM 0 HB1 DAL A 9 18.788 25.694 28.895 1.00 0.00 H new HETATM 0 HA DAL A 9 20.287 25.473 27.064 1.00 0.00 H new HETATM 129 N DPR A 10 21.804 24.517 28.767 1.00 0.00 N HETATM 130 CA DPR A 10 22.948 24.030 29.508 1.00 0.00 C HETATM 131 CB DPR A 10 22.938 22.519 29.284 1.00 0.00 C HETATM 132 CG DPR A 10 21.502 22.201 28.884 1.00 0.00 C HETATM 133 CD DPR A 10 21.037 23.455 28.149 1.00 0.00 C HETATM 134 C DPR A 10 22.786 24.281 31.004 1.00 0.00 C HETATM 135 O DPR A 10 21.931 23.636 31.612 1.00 0.00 O HETATM 0 HG3 DPR A 10 21.452 21.321 28.243 1.00 0.00 H new HETATM 0 HG2 DPR A 10 20.881 21.996 29.756 1.00 0.00 H new HETATM 0 HD3 DPR A 10 19.965 23.614 28.266 1.00 0.00 H new HETATM 0 HD2 DPR A 10 21.234 23.389 27.079 1.00 0.00 H new HETATM 0 HB3 DPR A 10 23.641 22.229 28.503 1.00 0.00 H new HETATM 0 HB2 DPR A 10 23.226 21.982 30.188 1.00 0.00 H new HETATM 0 HA DPR A 10 23.863 24.525 29.182 1.00 0.00 H new TER 143 DPR A 10