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+ -157:sc= 0 (180deg=-0.35) 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 69:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 29.076 46.711 5.091 1.00 0.00 N ATOM 2 CA THR A 1 30.500 46.674 5.361 1.00 0.00 C ATOM 3 C THR A 1 31.084 45.276 5.212 1.00 0.00 C ATOM 4 O THR A 1 32.283 45.127 5.465 1.00 0.00 O ATOM 5 CB THR A 1 30.902 47.429 6.618 1.00 0.00 C ATOM 6 OG1 THR A 1 30.165 46.888 7.698 1.00 0.00 O ATOM 7 CG2 THR A 1 30.663 48.927 6.437 1.00 0.00 C ATOM 0 H3 THR A 1 28.799 47.676 4.822 1.00 0.00 H new ATOM 0 HA THR A 1 30.985 47.250 4.573 1.00 0.00 H new ATOM 0 HB THR A 1 31.966 47.314 6.824 1.00 0.00 H new ATOM 0 HG1 THR A 1 30.405 47.356 8.525 1.00 0.00 H new ATOM 0 HG21 THR A 1 30.955 49.454 7.345 1.00 0.00 H new ATOM 0 HG22 THR A 1 31.257 49.291 5.599 1.00 0.00 H new ATOM 0 HG23 THR A 1 29.606 49.105 6.238 1.00 0.00 H new HETATM 15 N DLY A 2 30.301 44.284 4.796 1.00 0.00 N HETATM 16 CA DLY A 2 30.750 43.170 3.986 1.00 0.00 C HETATM 17 C DLY A 2 29.818 42.002 4.297 1.00 0.00 C HETATM 18 O DLY A 2 29.683 41.120 3.458 1.00 0.00 O HETATM 19 CB DLY A 2 30.717 43.504 2.494 1.00 0.00 C HETATM 20 CG DLY A 2 31.867 44.411 2.029 1.00 0.00 C HETATM 21 CD DLY A 2 33.301 43.984 2.301 1.00 0.00 C HETATM 22 CE DLY A 2 33.545 42.524 1.925 1.00 0.00 C HETATM 23 NZ DLY A 2 34.907 42.142 2.341 1.00 0.00 N HETATM 0 HZ2 DLY A 2 35.246 41.196 2.169 1.00 0.00 H new HETATM 0 HZ1 DLY A 2 35.510 42.824 2.801 1.00 0.00 H new HETATM 0 HG3 DLY A 2 31.763 44.548 0.953 1.00 0.00 H new HETATM 0 HG2 DLY A 2 31.722 45.388 2.490 1.00 0.00 H new HETATM 0 HE3 DLY A 2 32.809 41.882 2.410 1.00 0.00 H new HETATM 0 HE2 DLY A 2 33.428 42.387 0.850 1.00 0.00 H new HETATM 0 HD3 DLY A 2 33.982 44.622 1.738 1.00 0.00 H new HETATM 0 HD2 DLY A 2 33.528 44.129 3.357 1.00 0.00 H new HETATM 0 HB3 DLY A 2 30.748 42.575 1.924 1.00 0.00 H new HETATM 0 HB2 DLY A 2 29.769 43.989 2.262 1.00 0.00 H new HETATM 0 HA DLY A 2 31.786 42.926 4.220 1.00 0.00 H new HETATM 0 H DLY A 2 29.499 44.173 5.416 1.00 0.00 H new ATOM 37 N ASN A 3 29.086 41.997 5.416 1.00 0.00 N ATOM 38 CA ASN A 3 28.525 40.802 6.019 1.00 0.00 C ATOM 39 C ASN A 3 27.090 41.065 6.438 1.00 0.00 C ATOM 40 O ASN A 3 26.156 40.686 5.731 1.00 0.00 O ATOM 41 CB ASN A 3 29.476 40.235 7.066 1.00 0.00 C ATOM 42 CG ASN A 3 30.929 39.892 6.764 1.00 0.00 C ATOM 43 OD1 ASN A 3 31.883 40.210 7.468 1.00 0.00 O ATOM 44 ND2 ASN A 3 31.166 39.071 5.741 1.00 0.00 N ATOM 0 H ASN A 3 28.867 42.848 5.933 1.00 0.00 H new ATOM 0 HA ASN A 3 28.440 39.985 5.303 1.00 0.00 H new ATOM 0 HB2 ASN A 3 29.491 40.948 7.890 1.00 0.00 H new ATOM 0 HB3 ASN A 3 29.014 39.322 7.443 1.00 0.00 H new ATOM 0 HD21 ASN A 3 32.112 38.732 5.568 1.00 0.00 H new ATOM 0 HD22 ASN A 3 30.401 38.782 5.131 1.00 0.00 H new ATOM 51 N ASP A 4 26.886 41.764 7.552 1.00 0.00 N ATOM 52 CA ASP A 4 25.559 42.090 8.051 1.00 0.00 C ATOM 53 C ASP A 4 24.808 43.003 7.094 1.00 0.00 C ATOM 54 O ASP A 4 25.206 44.130 6.827 1.00 0.00 O ATOM 55 CB ASP A 4 25.490 42.703 9.450 1.00 0.00 C ATOM 56 CG ASP A 4 24.128 42.592 10.132 1.00 0.00 C ATOM 57 OD1 ASP A 4 24.060 42.126 11.291 1.00 0.00 O ATOM 58 OD2 ASP A 4 23.125 42.960 9.479 1.00 0.00 O ATOM 0 H ASP A 4 27.643 42.121 8.135 1.00 0.00 H new ATOM 0 HA ASP A 4 25.088 41.110 8.123 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.237 42.220 10.080 1.00 0.00 H new ATOM 0 HB3 ASP A 4 25.763 43.756 9.384 1.00 0.00 H new ATOM 63 N THR A 5 23.724 42.447 6.541 1.00 0.00 N ATOM 64 CA THR A 5 22.761 43.067 5.663 1.00 0.00 C ATOM 65 C THR A 5 23.378 43.374 4.312 1.00 0.00 C ATOM 66 O THR A 5 22.787 44.017 3.443 1.00 0.00 O ATOM 67 CB THR A 5 22.007 44.227 6.312 1.00 0.00 C ATOM 68 OG1 THR A 5 21.451 43.832 7.548 1.00 0.00 O ATOM 69 CG2 THR A 5 20.787 44.840 5.619 1.00 0.00 C ATOM 0 H THR A 5 23.491 41.470 6.720 1.00 0.00 H new ATOM 0 HA THR A 5 21.970 42.343 5.469 1.00 0.00 H new ATOM 0 HB THR A 5 22.811 44.963 6.314 1.00 0.00 H new ATOM 0 HG1 THR A 5 22.170 43.676 8.195 1.00 0.00 H new ATOM 0 HG21 THR A 5 20.389 45.649 6.232 1.00 0.00 H new ATOM 0 HG22 THR A 5 21.081 45.233 4.646 1.00 0.00 H new ATOM 0 HG23 THR A 5 20.022 44.075 5.485 1.00 0.00 H new HETATM 77 N DSG A 6 24.623 42.937 4.068 1.00 0.00 N HETATM 78 CA DSG A 6 25.508 43.298 2.979 1.00 0.00 C HETATM 79 C DSG A 6 26.476 44.335 3.544 1.00 0.00 C HETATM 80 O DSG A 6 27.342 44.006 4.355 1.00 0.00 O HETATM 81 CB DSG A 6 26.267 42.035 2.577 1.00 0.00 C HETATM 82 CG DSG A 6 25.341 40.948 2.055 1.00 0.00 C HETATM 83 OD1 DSG A 6 24.933 40.768 0.900 1.00 0.00 O HETATM 84 ND2 DSG A 6 24.806 40.112 2.944 1.00 0.00 N HETATM 0 HD22 DSG A 6 24.180 39.369 2.633 1.00 0.00 H new HETATM 0 HD21 DSG A 6 25.023 40.215 3.935 1.00 0.00 H new HETATM 0 HB3 DSG A 6 27.001 42.283 1.810 1.00 0.00 H new HETATM 0 HB2 DSG A 6 26.820 41.657 3.437 1.00 0.00 H new HETATM 0 HA DSG A 6 24.983 43.699 2.112 1.00 0.00 H new HETATM 91 N DPR A 7 26.289 45.612 3.217 1.00 0.00 N HETATM 92 CA DPR A 7 26.947 46.618 4.031 1.00 0.00 C HETATM 93 CB DPR A 7 26.191 47.908 3.733 1.00 0.00 C HETATM 94 CG DPR A 7 25.790 47.740 2.269 1.00 0.00 C HETATM 95 CD DPR A 7 25.455 46.249 2.220 1.00 0.00 C HETATM 96 C DPR A 7 28.461 46.708 3.911 1.00 0.00 C HETATM 97 O DPR A 7 29.049 46.770 2.839 1.00 0.00 O HETATM 0 HG3 DPR A 7 24.936 48.362 2.003 1.00 0.00 H new HETATM 0 HG2 DPR A 7 26.600 48.002 1.588 1.00 0.00 H new HETATM 0 HD3 DPR A 7 25.651 45.839 1.229 1.00 0.00 H new HETATM 0 HD2 DPR A 7 24.399 46.081 2.431 1.00 0.00 H new HETATM 0 HB3 DPR A 7 25.321 48.024 4.379 1.00 0.00 H new HETATM 0 HB2 DPR A 7 26.818 48.787 3.881 1.00 0.00 H new HETATM 0 HA DPR A 7 26.889 46.350 5.086 1.00 0.00 H new TER 105 DPR A 7