USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, 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 2 DLY H : 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+ -171:sc= 0 (180deg=-0.0881) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 29.023 46.569 5.159 1.00 0.00 N ATOM 2 CA THR A 1 30.459 46.549 5.323 1.00 0.00 C ATOM 3 C THR A 1 31.117 45.198 5.140 1.00 0.00 C ATOM 4 O THR A 1 32.251 44.996 5.563 1.00 0.00 O ATOM 5 CB THR A 1 30.948 47.167 6.633 1.00 0.00 C ATOM 6 OG1 THR A 1 30.358 46.505 7.734 1.00 0.00 O ATOM 7 CG2 THR A 1 30.562 48.630 6.811 1.00 0.00 C ATOM 0 H3 THR A 1 28.688 47.554 5.152 1.00 0.00 H new ATOM 0 HA THR A 1 30.777 47.181 4.494 1.00 0.00 H new ATOM 0 HB THR A 1 32.033 47.071 6.591 1.00 0.00 H new ATOM 0 HG1 THR A 1 30.679 46.907 8.568 1.00 0.00 H new ATOM 0 HG21 THR A 1 30.946 48.994 7.764 1.00 0.00 H new ATOM 0 HG22 THR A 1 30.988 49.220 5.999 1.00 0.00 H new ATOM 0 HG23 THR A 1 29.476 48.724 6.797 1.00 0.00 H new HETATM 15 N DLY A 2 30.329 44.285 4.568 1.00 0.00 N HETATM 16 CA DLY A 2 30.794 43.042 3.973 1.00 0.00 C HETATM 17 C DLY A 2 30.071 41.803 4.493 1.00 0.00 C HETATM 18 O DLY A 2 29.999 40.774 3.832 1.00 0.00 O HETATM 19 CB DLY A 2 30.835 43.150 2.461 1.00 0.00 C HETATM 20 CG DLY A 2 31.811 44.183 1.899 1.00 0.00 C HETATM 21 CD DLY A 2 33.296 43.856 2.074 1.00 0.00 C HETATM 22 CE DLY A 2 33.778 42.590 1.369 1.00 0.00 C HETATM 23 NZ DLY A 2 35.052 42.020 1.831 1.00 0.00 N HETATM 0 HZ2 DLY A 2 35.421 41.175 1.395 1.00 0.00 H new HETATM 0 HZ1 DLY A 2 35.567 42.470 2.588 1.00 0.00 H new HETATM 0 HG3 DLY A 2 31.608 44.307 0.835 1.00 0.00 H new HETATM 0 HG2 DLY A 2 31.610 45.143 2.376 1.00 0.00 H new HETATM 0 HE3 DLY A 2 33.006 41.827 1.474 1.00 0.00 H new HETATM 0 HE2 DLY A 2 33.869 42.807 0.305 1.00 0.00 H new HETATM 0 HD3 DLY A 2 33.881 44.700 1.709 1.00 0.00 H new HETATM 0 HD2 DLY A 2 33.506 43.760 3.139 1.00 0.00 H new HETATM 0 HB3 DLY A 2 31.092 42.173 2.052 1.00 0.00 H new HETATM 0 HB2 DLY A 2 29.834 43.391 2.105 1.00 0.00 H new HETATM 0 HA DLY A 2 31.821 42.889 4.304 1.00 0.00 H new ATOM 37 N ASN A 3 29.375 41.910 5.627 1.00 0.00 N ATOM 38 CA ASN A 3 28.605 40.799 6.162 1.00 0.00 C ATOM 39 C ASN A 3 27.146 41.126 6.436 1.00 0.00 C ATOM 40 O ASN A 3 26.230 40.705 5.734 1.00 0.00 O ATOM 41 CB ASN A 3 29.277 40.239 7.410 1.00 0.00 C ATOM 42 CG ASN A 3 30.538 39.429 7.107 1.00 0.00 C ATOM 43 OD1 ASN A 3 30.529 38.316 6.585 1.00 0.00 O ATOM 44 ND2 ASN A 3 31.665 39.989 7.532 1.00 0.00 N ATOM 0 H ASN A 3 29.333 42.760 6.190 1.00 0.00 H new ATOM 0 HA ASN A 3 28.592 40.040 5.379 1.00 0.00 H new ATOM 0 HB2 ASN A 3 29.534 41.063 8.076 1.00 0.00 H new ATOM 0 HB3 ASN A 3 28.567 39.607 7.944 1.00 0.00 H new ATOM 0 HD21 ASN A 3 32.551 39.494 7.429 1.00 0.00 H new ATOM 0 HD22 ASN A 3 31.644 40.914 7.962 1.00 0.00 H new ATOM 51 N ASP A 4 26.923 41.979 7.442 1.00 0.00 N ATOM 52 CA ASP A 4 25.595 42.153 7.994 1.00 0.00 C ATOM 53 C ASP A 4 24.698 43.011 7.115 1.00 0.00 C ATOM 54 O ASP A 4 24.888 44.219 6.948 1.00 0.00 O ATOM 55 CB ASP A 4 25.671 42.606 9.453 1.00 0.00 C ATOM 56 CG ASP A 4 24.324 42.720 10.155 1.00 0.00 C ATOM 57 OD1 ASP A 4 23.857 43.754 10.674 1.00 0.00 O ATOM 58 OD2 ASP A 4 23.664 41.655 10.225 1.00 0.00 O ATOM 0 H ASP A 4 27.645 42.551 7.881 1.00 0.00 H new ATOM 0 HA ASP A 4 25.101 41.182 8.001 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.295 41.903 10.005 1.00 0.00 H new ATOM 0 HB3 ASP A 4 26.169 43.575 9.493 1.00 0.00 H new ATOM 63 N THR A 5 23.642 42.398 6.554 1.00 0.00 N ATOM 64 CA THR A 5 22.728 42.984 5.599 1.00 0.00 C ATOM 65 C THR A 5 23.407 43.336 4.279 1.00 0.00 C ATOM 66 O THR A 5 22.725 43.804 3.377 1.00 0.00 O ATOM 67 CB THR A 5 21.729 44.026 6.090 1.00 0.00 C ATOM 68 OG1 THR A 5 21.505 43.971 7.476 1.00 0.00 O ATOM 69 CG2 THR A 5 20.392 43.945 5.350 1.00 0.00 C ATOM 0 H THR A 5 23.404 41.431 6.776 1.00 0.00 H new ATOM 0 HA THR A 5 22.043 42.158 5.409 1.00 0.00 H new ATOM 0 HB THR A 5 22.196 44.985 5.866 1.00 0.00 H new ATOM 0 HG1 THR A 5 20.859 44.662 7.731 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.716 44.707 5.736 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.555 44.110 4.285 1.00 0.00 H new ATOM 0 HG23 THR A 5 19.952 42.959 5.501 1.00 0.00 H new HETATM 77 N DSG A 6 24.672 42.961 4.095 1.00 0.00 N HETATM 78 CA DSG A 6 25.516 43.387 3.003 1.00 0.00 C HETATM 79 C DSG A 6 26.516 44.444 3.455 1.00 0.00 C HETATM 80 O DSG A 6 27.538 44.070 4.030 1.00 0.00 O HETATM 81 CB DSG A 6 26.305 42.159 2.570 1.00 0.00 C HETATM 82 CG DSG A 6 25.547 40.993 1.959 1.00 0.00 C HETATM 83 OD1 DSG A 6 24.320 40.993 1.833 1.00 0.00 O HETATM 84 ND2 DSG A 6 26.240 39.878 1.748 1.00 0.00 N HETATM 0 HD22 DSG A 6 25.783 39.063 1.340 1.00 0.00 H new HETATM 0 HD21 DSG A 6 27.229 39.838 1.994 1.00 0.00 H new HETATM 0 HB3 DSG A 6 27.054 42.483 1.848 1.00 0.00 H new HETATM 0 HB2 DSG A 6 26.843 41.785 3.441 1.00 0.00 H new HETATM 0 HA DSG A 6 24.904 43.810 2.206 1.00 0.00 H new HETATM 91 N DPR A 7 26.279 45.745 3.235 1.00 0.00 N HETATM 92 CA DPR A 7 26.853 46.805 4.035 1.00 0.00 C HETATM 93 CB DPR A 7 26.199 48.087 3.511 1.00 0.00 C HETATM 94 CG DPR A 7 24.879 47.547 2.956 1.00 0.00 C HETATM 95 CD DPR A 7 25.295 46.236 2.296 1.00 0.00 C HETATM 96 C DPR A 7 28.371 46.859 4.035 1.00 0.00 C HETATM 97 O DPR A 7 29.026 47.014 2.998 1.00 0.00 O HETATM 0 HG3 DPR A 7 24.145 47.386 3.746 1.00 0.00 H new HETATM 0 HG2 DPR A 7 24.431 48.235 2.239 1.00 0.00 H new HETATM 0 HD3 DPR A 7 25.716 46.392 1.303 1.00 0.00 H new HETATM 0 HD2 DPR A 7 24.457 45.549 2.182 1.00 0.00 H new HETATM 0 HB3 DPR A 7 26.043 48.821 4.301 1.00 0.00 H new HETATM 0 HB2 DPR A 7 26.801 48.570 2.742 1.00 0.00 H new HETATM 0 HA DPR A 7 26.646 46.640 5.092 1.00 0.00 H new TER 105 DPR A 7