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+ -164:sc= -0.228 (180deg=-0.361) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc=-0.00197 X(o=-0.002,f=-0.0064) USER MOD Single : A 5 THR OG1 : rot 72:sc= 0.823 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 29.025 46.781 4.688 1.00 0.00 N ATOM 2 CA THR A 1 30.433 46.881 4.978 1.00 0.00 C ATOM 3 C THR A 1 31.166 45.589 5.311 1.00 0.00 C ATOM 4 O THR A 1 32.180 45.537 6.014 1.00 0.00 O ATOM 5 CB THR A 1 30.655 47.941 6.062 1.00 0.00 C ATOM 6 OG1 THR A 1 29.725 47.920 7.125 1.00 0.00 O ATOM 7 CG2 THR A 1 30.554 49.338 5.448 1.00 0.00 C ATOM 0 H3 THR A 1 28.704 47.653 4.222 1.00 0.00 H new ATOM 0 HA THR A 1 30.890 47.176 4.033 1.00 0.00 H new ATOM 0 HB THR A 1 31.640 47.707 6.466 1.00 0.00 H new ATOM 0 HG1 THR A 1 29.946 48.627 7.767 1.00 0.00 H new ATOM 0 HG21 THR A 1 30.713 50.088 6.223 1.00 0.00 H new ATOM 0 HG22 THR A 1 31.312 49.451 4.673 1.00 0.00 H new ATOM 0 HG23 THR A 1 29.565 49.472 5.010 1.00 0.00 H new HETATM 15 N DLY A 2 30.744 44.487 4.702 1.00 0.00 N HETATM 16 CA DLY A 2 31.038 43.116 5.084 1.00 0.00 C HETATM 17 C DLY A 2 29.871 42.181 4.812 1.00 0.00 C HETATM 18 O DLY A 2 29.528 42.043 3.636 1.00 0.00 O HETATM 19 CB DLY A 2 32.297 42.616 4.382 1.00 0.00 C HETATM 20 CG DLY A 2 32.866 41.357 5.029 1.00 0.00 C HETATM 21 CD DLY A 2 34.273 41.132 4.482 1.00 0.00 C HETATM 22 CE DLY A 2 34.827 39.881 5.147 1.00 0.00 C HETATM 23 NZ DLY A 2 35.136 40.094 6.571 1.00 0.00 N HETATM 0 HZ2 DLY A 2 35.515 39.330 7.131 1.00 0.00 H new HETATM 0 HZ1 DLY A 2 34.971 41.006 6.998 1.00 0.00 H new HETATM 0 HG3 DLY A 2 32.893 41.466 6.113 1.00 0.00 H new HETATM 0 HG2 DLY A 2 32.232 40.498 4.811 1.00 0.00 H new HETATM 0 HE3 DLY A 2 34.104 39.071 5.052 1.00 0.00 H new HETATM 0 HE2 DLY A 2 35.730 39.565 4.625 1.00 0.00 H new HETATM 0 HD3 DLY A 2 34.249 41.012 3.399 1.00 0.00 H new HETATM 0 HD2 DLY A 2 34.909 41.992 4.693 1.00 0.00 H new HETATM 0 HB3 DLY A 2 32.069 42.412 3.336 1.00 0.00 H new HETATM 0 HB2 DLY A 2 33.053 43.401 4.396 1.00 0.00 H new HETATM 0 HA DLY A 2 31.211 43.115 6.160 1.00 0.00 H new HETATM 0 H DLY A 2 29.835 44.721 4.302 1.00 0.00 H new ATOM 37 N ASN A 3 29.306 41.527 5.828 1.00 0.00 N ATOM 38 CA ASN A 3 28.323 40.498 5.548 1.00 0.00 C ATOM 39 C ASN A 3 26.974 40.845 6.169 1.00 0.00 C ATOM 40 O ASN A 3 25.969 40.643 5.503 1.00 0.00 O ATOM 41 CB ASN A 3 28.837 39.117 5.952 1.00 0.00 C ATOM 42 CG ASN A 3 30.115 38.643 5.274 1.00 0.00 C ATOM 43 OD1 ASN A 3 31.110 38.293 5.898 1.00 0.00 O ATOM 44 ND2 ASN A 3 30.240 38.748 3.948 1.00 0.00 N ATOM 0 H ASN A 3 29.507 41.688 6.815 1.00 0.00 H new ATOM 0 HA ASN A 3 28.162 40.457 4.471 1.00 0.00 H new ATOM 0 HB2 ASN A 3 29.002 39.116 7.029 1.00 0.00 H new ATOM 0 HB3 ASN A 3 28.052 38.388 5.749 1.00 0.00 H new ATOM 0 HD21 ASN A 3 31.134 38.540 3.502 1.00 0.00 H new ATOM 0 HD22 ASN A 3 29.442 39.036 3.382 1.00 0.00 H new ATOM 51 N ASP A 4 26.936 41.367 7.394 1.00 0.00 N ATOM 52 CA ASP A 4 25.688 41.718 8.047 1.00 0.00 C ATOM 53 C ASP A 4 24.925 42.705 7.180 1.00 0.00 C ATOM 54 O ASP A 4 25.298 43.835 6.871 1.00 0.00 O ATOM 55 CB ASP A 4 25.932 42.292 9.446 1.00 0.00 C ATOM 56 CG ASP A 4 24.686 42.892 10.095 1.00 0.00 C ATOM 57 OD1 ASP A 4 24.879 43.730 11.008 1.00 0.00 O ATOM 58 OD2 ASP A 4 23.538 42.526 9.756 1.00 0.00 O ATOM 0 H ASP A 4 27.767 41.555 7.954 1.00 0.00 H new ATOM 0 HA ASP A 4 25.091 40.814 8.171 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.320 41.502 10.089 1.00 0.00 H new ATOM 0 HB3 ASP A 4 26.703 43.060 9.383 1.00 0.00 H new ATOM 63 N THR A 5 23.715 42.363 6.730 1.00 0.00 N ATOM 64 CA THR A 5 22.828 43.176 5.934 1.00 0.00 C ATOM 65 C THR A 5 23.451 43.750 4.674 1.00 0.00 C ATOM 66 O THR A 5 23.205 44.905 4.306 1.00 0.00 O ATOM 67 CB THR A 5 22.056 44.193 6.774 1.00 0.00 C ATOM 68 OG1 THR A 5 21.615 43.548 7.951 1.00 0.00 O ATOM 69 CG2 THR A 5 20.699 44.630 6.207 1.00 0.00 C ATOM 0 H THR A 5 23.314 41.447 6.932 1.00 0.00 H new ATOM 0 HA THR A 5 22.080 42.486 5.544 1.00 0.00 H new ATOM 0 HB THR A 5 22.748 45.031 6.860 1.00 0.00 H new ATOM 0 HG1 THR A 5 22.379 43.392 8.544 1.00 0.00 H new ATOM 0 HG21 THR A 5 20.238 45.352 6.882 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.844 45.089 5.229 1.00 0.00 H new ATOM 0 HG23 THR A 5 20.049 43.760 6.107 1.00 0.00 H new HETATM 77 N DSG A 6 24.447 43.078 4.101 1.00 0.00 N HETATM 78 CA DSG A 6 25.302 43.456 2.990 1.00 0.00 C HETATM 79 C DSG A 6 26.303 44.522 3.417 1.00 0.00 C HETATM 80 O DSG A 6 27.182 44.149 4.191 1.00 0.00 O HETATM 81 CB DSG A 6 26.075 42.222 2.555 1.00 0.00 C HETATM 82 CG DSG A 6 25.211 41.083 2.033 1.00 0.00 C HETATM 83 OD1 DSG A 6 24.594 41.274 0.981 1.00 0.00 O HETATM 84 ND2 DSG A 6 24.992 39.958 2.702 1.00 0.00 N HETATM 0 HD22 DSG A 6 24.402 39.231 2.298 1.00 0.00 H new HETATM 0 HD21 DSG A 6 25.413 39.821 3.621 1.00 0.00 H new HETATM 0 HB3 DSG A 6 26.783 42.509 1.778 1.00 0.00 H new HETATM 0 HB2 DSG A 6 26.659 41.859 3.400 1.00 0.00 H new HETATM 0 HA DSG A 6 24.688 43.853 2.182 1.00 0.00 H new HETATM 91 N DPR A 7 26.120 45.786 3.015 1.00 0.00 N HETATM 92 CA DPR A 7 26.938 46.875 3.510 1.00 0.00 C HETATM 93 CB DPR A 7 26.647 48.102 2.644 1.00 0.00 C HETATM 94 CG DPR A 7 25.249 47.810 2.103 1.00 0.00 C HETATM 95 CD DPR A 7 25.240 46.286 1.983 1.00 0.00 C HETATM 96 C DPR A 7 28.423 46.534 3.516 1.00 0.00 C HETATM 97 O DPR A 7 29.027 46.155 2.528 1.00 0.00 O HETATM 0 HG3 DPR A 7 24.472 48.166 2.779 1.00 0.00 H new HETATM 0 HG2 DPR A 7 25.080 48.292 1.140 1.00 0.00 H new HETATM 0 HD3 DPR A 7 25.582 45.973 0.997 1.00 0.00 H new HETATM 0 HD2 DPR A 7 24.231 45.893 2.110 1.00 0.00 H new HETATM 0 HB3 DPR A 7 26.671 49.023 3.226 1.00 0.00 H new HETATM 0 HB2 DPR A 7 27.376 48.213 1.842 1.00 0.00 H new HETATM 0 HA DPR A 7 26.685 47.075 4.551 1.00 0.00 H new TER 105 DPR A 7