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= -0.074 (180deg=-0.19) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.072) USER MOD Single : A 5 THR OG1 : rot 68:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 29.124 46.689 4.992 1.00 0.00 N ATOM 2 CA THR A 1 30.536 46.413 5.164 1.00 0.00 C ATOM 3 C THR A 1 30.930 45.033 4.660 1.00 0.00 C ATOM 4 O THR A 1 32.101 44.750 4.444 1.00 0.00 O ATOM 5 CB THR A 1 31.120 46.653 6.555 1.00 0.00 C ATOM 6 OG1 THR A 1 30.348 45.974 7.520 1.00 0.00 O ATOM 7 CG2 THR A 1 31.143 48.169 6.779 1.00 0.00 C ATOM 0 H3 THR A 1 28.955 47.710 5.091 1.00 0.00 H new ATOM 0 HA THR A 1 30.991 47.178 4.535 1.00 0.00 H new ATOM 0 HB THR A 1 32.134 46.264 6.644 1.00 0.00 H new ATOM 0 HG1 THR A 1 30.727 46.129 8.410 1.00 0.00 H new ATOM 0 HG21 THR A 1 31.555 48.385 7.765 1.00 0.00 H new ATOM 0 HG22 THR A 1 31.763 48.640 6.016 1.00 0.00 H new ATOM 0 HG23 THR A 1 30.128 48.562 6.716 1.00 0.00 H new HETATM 15 N DLY A 2 29.949 44.191 4.347 1.00 0.00 N HETATM 16 CA DLY A 2 30.230 42.852 3.857 1.00 0.00 C HETATM 17 C DLY A 2 29.398 41.855 4.658 1.00 0.00 C HETATM 18 O DLY A 2 28.953 40.848 4.115 1.00 0.00 O HETATM 19 CB DLY A 2 30.012 42.779 2.344 1.00 0.00 C HETATM 20 CG DLY A 2 31.011 43.606 1.523 1.00 0.00 C HETATM 21 CD DLY A 2 32.462 43.155 1.622 1.00 0.00 C HETATM 22 CE DLY A 2 33.428 43.676 0.556 1.00 0.00 C HETATM 23 NZ DLY A 2 34.695 42.936 0.445 1.00 0.00 N HETATM 0 HZ2 DLY A 2 35.393 43.220 -0.242 1.00 0.00 H new HETATM 0 HZ1 DLY A 2 34.875 42.139 1.055 1.00 0.00 H new HETATM 0 HG3 DLY A 2 30.709 43.577 0.476 1.00 0.00 H new HETATM 0 HG2 DLY A 2 30.948 44.646 1.844 1.00 0.00 H new HETATM 0 HE3 DLY A 2 32.925 43.651 -0.411 1.00 0.00 H new HETATM 0 HE2 DLY A 2 33.653 44.720 0.772 1.00 0.00 H new HETATM 0 HD3 DLY A 2 32.843 43.453 2.599 1.00 0.00 H new HETATM 0 HD2 DLY A 2 32.480 42.066 1.592 1.00 0.00 H new HETATM 0 HB3 DLY A 2 30.075 41.737 2.029 1.00 0.00 H new HETATM 0 HB2 DLY A 2 29.002 43.120 2.117 1.00 0.00 H new HETATM 0 HA DLY A 2 31.277 42.590 4.007 1.00 0.00 H new HETATM 0 H DLY A 2 29.284 44.326 5.109 1.00 0.00 H new ATOM 37 N ASN A 3 29.359 41.998 5.985 1.00 0.00 N ATOM 38 CA ASN A 3 29.191 40.871 6.872 1.00 0.00 C ATOM 39 C ASN A 3 27.765 40.536 7.281 1.00 0.00 C ATOM 40 O ASN A 3 27.392 39.399 7.541 1.00 0.00 O ATOM 41 CB ASN A 3 30.218 40.885 8.011 1.00 0.00 C ATOM 42 CG ASN A 3 30.406 39.553 8.721 1.00 0.00 C ATOM 43 OD1 ASN A 3 30.580 38.485 8.141 1.00 0.00 O ATOM 44 ND2 ASN A 3 30.543 39.510 10.044 1.00 0.00 N ATOM 0 H ASN A 3 29.443 42.896 6.461 1.00 0.00 H new ATOM 0 HA ASN A 3 29.424 39.998 6.263 1.00 0.00 H new ATOM 0 HB2 ASN A 3 31.180 41.205 7.610 1.00 0.00 H new ATOM 0 HB3 ASN A 3 29.915 41.632 8.745 1.00 0.00 H new ATOM 0 HD21 ASN A 3 30.777 38.630 10.504 1.00 0.00 H new ATOM 0 HD22 ASN A 3 30.414 40.357 10.598 1.00 0.00 H new ATOM 51 N ASP A 4 26.953 41.579 7.470 1.00 0.00 N ATOM 52 CA ASP A 4 25.566 41.619 7.903 1.00 0.00 C ATOM 53 C ASP A 4 24.817 42.699 7.128 1.00 0.00 C ATOM 54 O ASP A 4 25.121 43.885 7.097 1.00 0.00 O ATOM 55 CB ASP A 4 25.686 42.094 9.344 1.00 0.00 C ATOM 56 CG ASP A 4 24.351 42.378 10.027 1.00 0.00 C ATOM 57 OD1 ASP A 4 23.278 42.184 9.422 1.00 0.00 O ATOM 58 OD2 ASP A 4 24.388 42.637 11.250 1.00 0.00 O ATOM 0 H ASP A 4 27.299 42.523 7.301 1.00 0.00 H new ATOM 0 HA ASP A 4 25.047 40.670 7.768 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.221 41.339 9.919 1.00 0.00 H new ATOM 0 HB3 ASP A 4 26.292 43.000 9.366 1.00 0.00 H new ATOM 63 N THR A 5 23.732 42.246 6.494 1.00 0.00 N ATOM 64 CA THR A 5 22.826 42.973 5.615 1.00 0.00 C ATOM 65 C THR A 5 23.450 43.809 4.503 1.00 0.00 C ATOM 66 O THR A 5 23.043 44.936 4.223 1.00 0.00 O ATOM 67 CB THR A 5 21.808 43.728 6.461 1.00 0.00 C ATOM 68 OG1 THR A 5 21.428 42.993 7.604 1.00 0.00 O ATOM 69 CG2 THR A 5 20.507 44.045 5.728 1.00 0.00 C ATOM 0 H THR A 5 23.444 41.273 6.595 1.00 0.00 H new ATOM 0 HA THR A 5 22.320 42.215 5.017 1.00 0.00 H new ATOM 0 HB THR A 5 22.326 44.652 6.718 1.00 0.00 H new ATOM 0 HG1 THR A 5 22.189 42.926 8.218 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.835 44.583 6.396 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.722 44.662 4.856 1.00 0.00 H new ATOM 0 HG23 THR A 5 20.034 43.117 5.408 1.00 0.00 H new HETATM 77 N DSG A 6 24.435 43.237 3.813 1.00 0.00 N HETATM 78 CA DSG A 6 25.248 43.879 2.796 1.00 0.00 C HETATM 79 C DSG A 6 26.249 44.794 3.482 1.00 0.00 C HETATM 80 O DSG A 6 27.071 44.356 4.283 1.00 0.00 O HETATM 81 CB DSG A 6 25.933 42.779 1.993 1.00 0.00 C HETATM 82 CG DSG A 6 24.919 41.946 1.224 1.00 0.00 C HETATM 83 OD1 DSG A 6 24.349 42.367 0.220 1.00 0.00 O HETATM 84 ND2 DSG A 6 24.639 40.729 1.672 1.00 0.00 N HETATM 0 HD22 DSG A 6 23.963 40.147 1.178 1.00 0.00 H new HETATM 0 HD21 DSG A 6 25.100 40.376 2.511 1.00 0.00 H new HETATM 0 HB3 DSG A 6 26.645 43.223 1.297 1.00 0.00 H new HETATM 0 HB2 DSG A 6 26.502 42.136 2.664 1.00 0.00 H new HETATM 0 HA DSG A 6 24.653 44.489 2.117 1.00 0.00 H new HETATM 91 N DPR A 7 26.229 46.084 3.156 1.00 0.00 N HETATM 92 CA DPR A 7 26.953 47.113 3.883 1.00 0.00 C HETATM 93 CB DPR A 7 26.514 48.458 3.298 1.00 0.00 C HETATM 94 CG DPR A 7 26.218 48.075 1.855 1.00 0.00 C HETATM 95 CD DPR A 7 25.598 46.678 1.983 1.00 0.00 C HETATM 96 C DPR A 7 28.452 46.839 3.855 1.00 0.00 C HETATM 97 O DPR A 7 29.042 46.805 2.768 1.00 0.00 O HETATM 0 HG3 DPR A 7 25.531 48.779 1.384 1.00 0.00 H new HETATM 0 HG2 DPR A 7 27.124 48.060 1.249 1.00 0.00 H new HETATM 0 HD3 DPR A 7 25.786 46.081 1.091 1.00 0.00 H new HETATM 0 HD2 DPR A 7 24.517 46.737 2.105 1.00 0.00 H new HETATM 0 HB3 DPR A 7 25.636 48.860 3.805 1.00 0.00 H new HETATM 0 HB2 DPR A 7 27.297 49.213 3.370 1.00 0.00 H new HETATM 0 HA DPR A 7 26.718 47.124 4.947 1.00 0.00 H new TER 105 DPR A 7