USER MOD reduce.3.24.130724 H: found=0, std=0, add=48, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 50 hydrogens (26 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 THR H1 : A 1 THR N : A 7 DPR C :(NH2R) USER MOD NoAdj-H: A 1 THR H2 : A 1 THR N : A 7 DPR C :(NH2R) USER MOD NoAdj-H: A 2 DLY H2 : A 2 DLY N : A 1 THR C :(H bumps) USER MOD NoAdj-H: A 6 DSG H2 : A 6 DSG N : A 5 THR C :(H bumps) USER MOD NoAdj-H: A 6 DSG H : A 6 DSG N : A 5 THR C :(H bumps) USER MOD NoAdj-H: A 7 DPR H : A 7 DPR N : A 6 DSG C :(H bumps) USER MOD Single : A 1 THR N :NH3+ -155:sc= -0.139 (180deg=-0.461) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot 83:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 29.137 46.967 4.477 1.00 0.00 N ATOM 2 CA THR A 1 30.523 46.973 4.919 1.00 0.00 C ATOM 3 C THR A 1 30.969 45.648 5.499 1.00 0.00 C ATOM 4 O THR A 1 31.444 45.518 6.628 1.00 0.00 O ATOM 5 CB THR A 1 30.729 48.225 5.762 1.00 0.00 C ATOM 6 OG1 THR A 1 29.725 48.455 6.716 1.00 0.00 O ATOM 7 CG2 THR A 1 30.822 49.466 4.880 1.00 0.00 C ATOM 0 H3 THR A 1 29.004 47.689 3.740 1.00 0.00 H new ATOM 0 HA THR A 1 31.216 47.049 4.081 1.00 0.00 H new ATOM 0 HB THR A 1 31.661 48.041 6.296 1.00 0.00 H new ATOM 0 HG1 THR A 1 29.930 49.273 7.216 1.00 0.00 H new ATOM 0 HG21 THR A 1 30.969 50.347 5.505 1.00 0.00 H new ATOM 0 HG22 THR A 1 31.663 49.363 4.195 1.00 0.00 H new ATOM 0 HG23 THR A 1 29.900 49.576 4.309 1.00 0.00 H new HETATM 15 N DLY A 2 30.716 44.526 4.816 1.00 0.00 N HETATM 16 CA DLY A 2 30.819 43.171 5.322 1.00 0.00 C HETATM 17 C DLY A 2 29.608 42.341 4.929 1.00 0.00 C HETATM 18 O DLY A 2 29.150 42.488 3.799 1.00 0.00 O HETATM 19 CB DLY A 2 32.062 42.386 4.937 1.00 0.00 C HETATM 20 CG DLY A 2 33.237 42.448 5.909 1.00 0.00 C HETATM 21 CD DLY A 2 34.270 41.436 5.420 1.00 0.00 C HETATM 22 CE DLY A 2 35.536 41.375 6.270 1.00 0.00 C HETATM 23 NZ DLY A 2 36.362 40.244 5.811 1.00 0.00 N HETATM 0 HZ2 DLY A 2 37.253 40.046 6.265 1.00 0.00 H new HETATM 0 HZ1 DLY A 2 36.042 39.659 5.039 1.00 0.00 H new HETATM 0 HG3 DLY A 2 33.662 43.451 5.937 1.00 0.00 H new HETATM 0 HG2 DLY A 2 32.913 42.210 6.922 1.00 0.00 H new HETATM 0 HE3 DLY A 2 36.093 42.308 6.185 1.00 0.00 H new HETATM 0 HE2 DLY A 2 35.279 41.252 7.322 1.00 0.00 H new HETATM 0 HD3 DLY A 2 33.812 40.447 5.399 1.00 0.00 H new HETATM 0 HD2 DLY A 2 34.546 41.682 4.394 1.00 0.00 H new HETATM 0 HB3 DLY A 2 31.779 41.341 4.810 1.00 0.00 H new HETATM 0 HB2 DLY A 2 32.404 42.744 3.966 1.00 0.00 H new HETATM 0 HA DLY A 2 30.881 43.331 6.398 1.00 0.00 H new HETATM 0 H DLY A 2 29.900 44.807 4.273 1.00 0.00 H new ATOM 37 N ASN A 3 29.267 41.413 5.821 1.00 0.00 N ATOM 38 CA ASN A 3 28.371 40.324 5.483 1.00 0.00 C ATOM 39 C ASN A 3 27.030 40.594 6.148 1.00 0.00 C ATOM 40 O ASN A 3 25.992 40.268 5.583 1.00 0.00 O ATOM 41 CB ASN A 3 28.958 38.983 5.909 1.00 0.00 C ATOM 42 CG ASN A 3 30.317 38.641 5.331 1.00 0.00 C ATOM 43 OD1 ASN A 3 31.281 38.551 6.093 1.00 0.00 O ATOM 44 ND2 ASN A 3 30.487 38.638 4.007 1.00 0.00 N ATOM 0 H ASN A 3 29.602 41.399 6.784 1.00 0.00 H new ATOM 0 HA ASN A 3 28.233 40.268 4.403 1.00 0.00 H new ATOM 0 HB2 ASN A 3 29.034 38.970 6.996 1.00 0.00 H new ATOM 0 HB3 ASN A 3 28.257 38.196 5.629 1.00 0.00 H new ATOM 0 HD21 ASN A 3 31.425 38.560 3.613 1.00 0.00 H new ATOM 0 HD22 ASN A 3 29.679 38.713 3.389 1.00 0.00 H new ATOM 51 N ASP A 4 26.972 41.265 7.306 1.00 0.00 N ATOM 52 CA ASP A 4 25.721 41.532 7.988 1.00 0.00 C ATOM 53 C ASP A 4 24.843 42.543 7.271 1.00 0.00 C ATOM 54 O ASP A 4 25.171 43.725 7.183 1.00 0.00 O ATOM 55 CB ASP A 4 26.194 42.107 9.327 1.00 0.00 C ATOM 56 CG ASP A 4 25.082 42.695 10.183 1.00 0.00 C ATOM 57 OD1 ASP A 4 25.389 43.497 11.093 1.00 0.00 O ATOM 58 OD2 ASP A 4 23.897 42.459 9.864 1.00 0.00 O ATOM 0 H ASP A 4 27.794 41.632 7.786 1.00 0.00 H new ATOM 0 HA ASP A 4 25.102 40.638 8.060 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.693 41.319 9.891 1.00 0.00 H new ATOM 0 HB3 ASP A 4 26.937 42.881 9.135 1.00 0.00 H new ATOM 63 N THR A 5 23.707 42.156 6.697 1.00 0.00 N ATOM 64 CA THR A 5 22.786 43.080 6.058 1.00 0.00 C ATOM 65 C THR A 5 23.307 43.580 4.719 1.00 0.00 C ATOM 66 O THR A 5 22.703 44.409 4.046 1.00 0.00 O ATOM 67 CB THR A 5 22.303 44.175 7.008 1.00 0.00 C ATOM 68 OG1 THR A 5 21.991 43.479 8.188 1.00 0.00 O ATOM 69 CG2 THR A 5 21.051 44.887 6.511 1.00 0.00 C ATOM 0 H THR A 5 23.401 41.184 6.664 1.00 0.00 H new ATOM 0 HA THR A 5 21.884 42.521 5.810 1.00 0.00 H new ATOM 0 HB THR A 5 23.061 44.950 7.121 1.00 0.00 H new ATOM 0 HG1 THR A 5 22.807 43.342 8.712 1.00 0.00 H new ATOM 0 HG21 THR A 5 20.759 45.653 7.229 1.00 0.00 H new ATOM 0 HG22 THR A 5 21.256 45.353 5.547 1.00 0.00 H new ATOM 0 HG23 THR A 5 20.242 44.165 6.400 1.00 0.00 H new HETATM 77 N DSG A 6 24.495 43.112 4.327 1.00 0.00 N HETATM 78 CA DSG A 6 25.250 43.638 3.204 1.00 0.00 C HETATM 79 C DSG A 6 26.116 44.826 3.589 1.00 0.00 C HETATM 80 O DSG A 6 26.693 44.771 4.677 1.00 0.00 O HETATM 81 CB DSG A 6 26.063 42.457 2.669 1.00 0.00 C HETATM 82 CG DSG A 6 25.190 41.322 2.176 1.00 0.00 C HETATM 83 OD1 DSG A 6 24.807 41.369 1.006 1.00 0.00 O HETATM 84 ND2 DSG A 6 24.788 40.319 2.967 1.00 0.00 N HETATM 0 HD22 DSG A 6 24.200 39.576 2.589 1.00 0.00 H new HETATM 0 HD21 DSG A 6 25.070 40.298 3.947 1.00 0.00 H new HETATM 0 HB3 DSG A 6 26.701 42.800 1.854 1.00 0.00 H new HETATM 0 HB2 DSG A 6 26.721 42.088 3.456 1.00 0.00 H new HETATM 0 HA DSG A 6 24.590 44.038 2.435 1.00 0.00 H new HETATM 91 N DPR A 7 26.260 45.863 2.758 1.00 0.00 N HETATM 92 CA DPR A 7 27.080 47.002 3.116 1.00 0.00 C HETATM 93 CB DPR A 7 26.985 48.083 2.040 1.00 0.00 C HETATM 94 CG DPR A 7 26.616 47.124 0.911 1.00 0.00 C HETATM 95 CD DPR A 7 25.689 46.037 1.438 1.00 0.00 C HETATM 96 C DPR A 7 28.537 46.634 3.345 1.00 0.00 C HETATM 97 O DPR A 7 29.201 46.090 2.460 1.00 0.00 O HETATM 0 HG3 DPR A 7 26.129 47.670 0.103 1.00 0.00 H new HETATM 0 HG2 DPR A 7 27.517 46.675 0.494 1.00 0.00 H new HETATM 0 HD3 DPR A 7 25.728 45.126 0.840 1.00 0.00 H new HETATM 0 HD2 DPR A 7 24.646 46.353 1.470 1.00 0.00 H new HETATM 0 HB3 DPR A 7 26.222 48.835 2.242 1.00 0.00 H new HETATM 0 HB2 DPR A 7 27.921 48.616 1.872 1.00 0.00 H new HETATM 0 HA DPR A 7 26.690 47.381 4.061 1.00 0.00 H new TER 105 DPR A 7