USER MOD reduce.3.24.130724 H: found=0, std=0, add=48, rem=0, adj=2 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+ 180:sc= -0.0337 (180deg=-0.0337) 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 73:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 29.225 46.605 4.952 1.00 0.00 N ATOM 2 CA THR A 1 30.614 46.395 4.600 1.00 0.00 C ATOM 3 C THR A 1 30.970 44.992 4.148 1.00 0.00 C ATOM 4 O THR A 1 32.050 44.818 3.581 1.00 0.00 O ATOM 5 CB THR A 1 31.557 46.765 5.750 1.00 0.00 C ATOM 6 OG1 THR A 1 31.032 46.389 7.002 1.00 0.00 O ATOM 7 CG2 THR A 1 31.801 48.276 5.713 1.00 0.00 C ATOM 0 H3 THR A 1 29.087 47.593 5.246 1.00 0.00 H new ATOM 0 HA THR A 1 30.748 47.058 3.745 1.00 0.00 H new ATOM 0 HB THR A 1 32.494 46.224 5.621 1.00 0.00 H new ATOM 0 HG1 THR A 1 31.662 46.640 7.710 1.00 0.00 H new ATOM 0 HG21 THR A 1 32.471 48.556 6.526 1.00 0.00 H new ATOM 0 HG22 THR A 1 32.254 48.548 4.759 1.00 0.00 H new ATOM 0 HG23 THR A 1 30.852 48.801 5.827 1.00 0.00 H new HETATM 15 N DLY A 2 30.067 44.029 4.328 1.00 0.00 N HETATM 16 CA DLY A 2 30.307 42.652 3.927 1.00 0.00 C HETATM 17 C DLY A 2 29.654 41.656 4.878 1.00 0.00 C HETATM 18 O DLY A 2 29.372 40.563 4.380 1.00 0.00 O HETATM 19 CB DLY A 2 29.819 42.521 2.492 1.00 0.00 C HETATM 20 CG DLY A 2 30.231 43.608 1.503 1.00 0.00 C HETATM 21 CD DLY A 2 29.618 43.353 0.125 1.00 0.00 C HETATM 22 CE DLY A 2 30.251 44.176 -0.999 1.00 0.00 C HETATM 23 NZ DLY A 2 29.828 45.578 -0.886 1.00 0.00 N HETATM 0 HZ2 DLY A 2 30.161 46.267 -1.561 1.00 0.00 H new HETATM 0 HZ1 DLY A 2 29.202 45.863 -0.133 1.00 0.00 H new HETATM 0 HG3 DLY A 2 29.911 44.582 1.873 1.00 0.00 H new HETATM 0 HG2 DLY A 2 31.318 43.639 1.422 1.00 0.00 H new HETATM 0 HE3 DLY A 2 31.338 44.109 -0.944 1.00 0.00 H new HETATM 0 HE2 DLY A 2 29.955 43.774 -1.968 1.00 0.00 H new HETATM 0 HD3 DLY A 2 29.716 42.294 -0.115 1.00 0.00 H new HETATM 0 HD2 DLY A 2 28.551 43.573 0.167 1.00 0.00 H new HETATM 0 HB3 DLY A 2 30.169 41.564 2.104 1.00 0.00 H new HETATM 0 HB2 DLY A 2 28.730 42.479 2.510 1.00 0.00 H new HETATM 0 HA DLY A 2 31.369 42.411 3.978 1.00 0.00 H new HETATM 0 H DLY A 2 29.515 44.228 5.162 1.00 0.00 H new ATOM 37 N ASN A 3 29.661 41.904 6.187 1.00 0.00 N ATOM 38 CA ASN A 3 29.251 40.889 7.143 1.00 0.00 C ATOM 39 C ASN A 3 27.744 40.831 7.355 1.00 0.00 C ATOM 40 O ASN A 3 27.200 39.743 7.473 1.00 0.00 O ATOM 41 CB ASN A 3 29.982 41.168 8.451 1.00 0.00 C ATOM 42 CG ASN A 3 29.637 40.127 9.497 1.00 0.00 C ATOM 43 OD1 ASN A 3 29.145 40.492 10.556 1.00 0.00 O ATOM 44 ND2 ASN A 3 29.898 38.844 9.252 1.00 0.00 N ATOM 0 H ASN A 3 29.944 42.792 6.602 1.00 0.00 H new ATOM 0 HA ASN A 3 29.516 39.908 6.748 1.00 0.00 H new ATOM 0 HB2 ASN A 3 31.058 41.172 8.277 1.00 0.00 H new ATOM 0 HB3 ASN A 3 29.715 42.159 8.817 1.00 0.00 H new ATOM 0 HD21 ASN A 3 29.687 38.137 9.957 1.00 0.00 H new ATOM 0 HD22 ASN A 3 30.309 38.568 8.360 1.00 0.00 H new ATOM 51 N ASP A 4 26.993 41.937 7.332 1.00 0.00 N ATOM 52 CA ASP A 4 25.590 41.992 7.712 1.00 0.00 C ATOM 53 C ASP A 4 24.766 42.801 6.732 1.00 0.00 C ATOM 54 O ASP A 4 24.840 44.027 6.647 1.00 0.00 O ATOM 55 CB ASP A 4 25.445 42.556 9.119 1.00 0.00 C ATOM 56 CG ASP A 4 24.010 42.699 9.613 1.00 0.00 C ATOM 57 OD1 ASP A 4 23.072 42.024 9.139 1.00 0.00 O ATOM 58 OD2 ASP A 4 23.794 43.555 10.496 1.00 0.00 O ATOM 0 H ASP A 4 27.362 42.842 7.039 1.00 0.00 H new ATOM 0 HA ASP A 4 25.207 40.972 7.694 1.00 0.00 H new ATOM 0 HB2 ASP A 4 25.988 41.911 9.810 1.00 0.00 H new ATOM 0 HB3 ASP A 4 25.924 43.535 9.153 1.00 0.00 H new ATOM 63 N THR A 5 23.811 42.121 6.106 1.00 0.00 N ATOM 64 CA THR A 5 22.748 42.640 5.269 1.00 0.00 C ATOM 65 C THR A 5 23.265 43.527 4.157 1.00 0.00 C ATOM 66 O THR A 5 22.524 44.346 3.607 1.00 0.00 O ATOM 67 CB THR A 5 21.586 43.192 6.109 1.00 0.00 C ATOM 68 OG1 THR A 5 21.208 42.228 7.068 1.00 0.00 O ATOM 69 CG2 THR A 5 20.256 43.407 5.405 1.00 0.00 C ATOM 0 H THR A 5 23.762 41.105 6.181 1.00 0.00 H new ATOM 0 HA THR A 5 22.299 41.812 4.720 1.00 0.00 H new ATOM 0 HB THR A 5 21.993 44.141 6.457 1.00 0.00 H new ATOM 0 HG1 THR A 5 21.886 42.186 7.774 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.528 43.799 6.115 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.387 44.118 4.589 1.00 0.00 H new ATOM 0 HG23 THR A 5 19.898 42.458 5.005 1.00 0.00 H new HETATM 77 N DSG A 6 24.536 43.346 3.795 1.00 0.00 N HETATM 78 CA DSG A 6 25.204 44.127 2.781 1.00 0.00 C HETATM 79 C DSG A 6 26.211 44.991 3.529 1.00 0.00 C HETATM 80 O DSG A 6 27.165 44.424 4.034 1.00 0.00 O HETATM 81 CB DSG A 6 25.931 43.147 1.854 1.00 0.00 C HETATM 82 CG DSG A 6 24.890 42.294 1.153 1.00 0.00 C HETATM 83 OD1 DSG A 6 24.234 42.797 0.247 1.00 0.00 O HETATM 84 ND2 DSG A 6 24.738 41.013 1.509 1.00 0.00 N HETATM 0 HD22 DSG A 6 24.040 40.433 1.042 1.00 0.00 H new HETATM 0 HD21 DSG A 6 25.320 40.616 2.247 1.00 0.00 H new HETATM 0 HB3 DSG A 6 26.532 43.689 1.124 1.00 0.00 H new HETATM 0 HB2 DSG A 6 26.614 42.519 2.426 1.00 0.00 H new HETATM 0 HA DSG A 6 24.527 44.744 2.189 1.00 0.00 H new HETATM 91 N DPR A 7 25.931 46.269 3.824 1.00 0.00 N HETATM 92 CA DPR A 7 26.837 47.026 4.658 1.00 0.00 C HETATM 93 CB DPR A 7 26.248 48.436 4.640 1.00 0.00 C HETATM 94 CG DPR A 7 24.753 48.211 4.455 1.00 0.00 C HETATM 95 CD DPR A 7 24.655 46.920 3.645 1.00 0.00 C HETATM 96 C DPR A 7 28.269 47.044 4.125 1.00 0.00 C HETATM 97 O DPR A 7 28.581 47.626 3.089 1.00 0.00 O HETATM 0 HG3 DPR A 7 24.245 48.116 5.415 1.00 0.00 H new HETATM 0 HG2 DPR A 7 24.289 49.045 3.929 1.00 0.00 H new HETATM 0 HD3 DPR A 7 24.462 47.128 2.593 1.00 0.00 H new HETATM 0 HD2 DPR A 7 23.838 46.292 4.001 1.00 0.00 H new HETATM 0 HB3 DPR A 7 26.459 48.968 5.567 1.00 0.00 H new HETATM 0 HB2 DPR A 7 26.665 49.032 3.828 1.00 0.00 H new HETATM 0 HA DPR A 7 26.917 46.590 5.654 1.00 0.00 H new TER 105 DPR A 7