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+ -161:sc= -0.0189 (180deg=-0.265) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.0036) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 29.448 46.817 5.074 1.00 0.00 N ATOM 2 CA THR A 1 30.866 46.659 4.827 1.00 0.00 C ATOM 3 C THR A 1 31.372 45.257 4.521 1.00 0.00 C ATOM 4 O THR A 1 32.563 44.994 4.480 1.00 0.00 O ATOM 5 CB THR A 1 31.659 47.246 5.991 1.00 0.00 C ATOM 6 OG1 THR A 1 31.202 46.816 7.248 1.00 0.00 O ATOM 7 CG2 THR A 1 31.625 48.768 5.896 1.00 0.00 C ATOM 0 H3 THR A 1 29.183 47.815 4.950 1.00 0.00 H new ATOM 0 HA THR A 1 31.027 47.203 3.896 1.00 0.00 H new ATOM 0 HB THR A 1 32.684 46.883 5.909 1.00 0.00 H new ATOM 0 HG1 THR A 1 31.749 47.223 7.952 1.00 0.00 H new ATOM 0 HG21 THR A 1 32.189 49.197 6.724 1.00 0.00 H new ATOM 0 HG22 THR A 1 32.069 49.084 4.952 1.00 0.00 H new ATOM 0 HG23 THR A 1 30.592 49.113 5.944 1.00 0.00 H new HETATM 15 N DLY A 2 30.447 44.293 4.402 1.00 0.00 N HETATM 16 CA DLY A 2 30.670 42.985 3.828 1.00 0.00 C HETATM 17 C DLY A 2 29.915 41.866 4.518 1.00 0.00 C HETATM 18 O DLY A 2 29.919 40.753 3.995 1.00 0.00 O HETATM 19 CB DLY A 2 30.348 42.957 2.328 1.00 0.00 C HETATM 20 CG DLY A 2 30.923 44.072 1.458 1.00 0.00 C HETATM 21 CD DLY A 2 30.584 43.844 -0.012 1.00 0.00 C HETATM 22 CE DLY A 2 31.169 44.833 -1.024 1.00 0.00 C HETATM 23 NZ DLY A 2 30.668 44.594 -2.390 1.00 0.00 N HETATM 0 HZ2 DLY A 2 30.982 45.186 -3.159 1.00 0.00 H new HETATM 0 HZ1 DLY A 2 30.008 43.837 -2.566 1.00 0.00 H new HETATM 0 HG3 DLY A 2 30.525 45.034 1.782 1.00 0.00 H new HETATM 0 HG2 DLY A 2 32.005 44.116 1.584 1.00 0.00 H new HETATM 0 HE3 DLY A 2 30.921 45.850 -0.721 1.00 0.00 H new HETATM 0 HE2 DLY A 2 32.256 44.755 -1.019 1.00 0.00 H new HETATM 0 HD3 DLY A 2 30.918 42.843 -0.285 1.00 0.00 H new HETATM 0 HD2 DLY A 2 29.499 43.857 -0.115 1.00 0.00 H new HETATM 0 HB3 DLY A 2 30.697 42.005 1.928 1.00 0.00 H new HETATM 0 HB2 DLY A 2 29.264 42.971 2.217 1.00 0.00 H new HETATM 0 HA DLY A 2 31.733 42.802 3.983 1.00 0.00 H new HETATM 0 H DLY A 2 29.825 44.399 5.203 1.00 0.00 H new ATOM 37 N ASN A 3 29.272 42.075 5.665 1.00 0.00 N ATOM 38 CA ASN A 3 28.667 41.010 6.440 1.00 0.00 C ATOM 39 C ASN A 3 27.194 41.196 6.720 1.00 0.00 C ATOM 40 O ASN A 3 26.460 40.217 6.709 1.00 0.00 O ATOM 41 CB ASN A 3 29.448 40.863 7.748 1.00 0.00 C ATOM 42 CG ASN A 3 29.114 39.628 8.581 1.00 0.00 C ATOM 43 OD1 ASN A 3 28.826 39.820 9.758 1.00 0.00 O ATOM 44 ND2 ASN A 3 29.076 38.411 8.036 1.00 0.00 N ATOM 0 H ASN A 3 29.159 42.999 6.081 1.00 0.00 H new ATOM 0 HA ASN A 3 28.723 40.103 5.838 1.00 0.00 H new ATOM 0 HB2 ASN A 3 30.513 40.845 7.514 1.00 0.00 H new ATOM 0 HB3 ASN A 3 29.271 41.749 8.358 1.00 0.00 H new ATOM 0 HD21 ASN A 3 28.802 37.607 8.601 1.00 0.00 H new ATOM 0 HD22 ASN A 3 29.321 38.284 7.054 1.00 0.00 H new ATOM 51 N ASP A 4 26.680 42.413 6.919 1.00 0.00 N ATOM 52 CA ASP A 4 25.493 42.733 7.684 1.00 0.00 C ATOM 53 C ASP A 4 24.357 43.116 6.752 1.00 0.00 C ATOM 54 O ASP A 4 24.158 44.277 6.418 1.00 0.00 O ATOM 55 CB ASP A 4 25.808 43.839 8.697 1.00 0.00 C ATOM 56 CG ASP A 4 24.651 44.298 9.544 1.00 0.00 C ATOM 57 OD1 ASP A 4 23.754 43.472 9.823 1.00 0.00 O ATOM 58 OD2 ASP A 4 24.554 45.500 9.903 1.00 0.00 O ATOM 0 H ASP A 4 27.116 43.245 6.522 1.00 0.00 H new ATOM 0 HA ASP A 4 25.170 41.856 8.245 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.600 43.486 9.357 1.00 0.00 H new ATOM 0 HB3 ASP A 4 26.203 44.699 8.157 1.00 0.00 H new ATOM 63 N THR A 5 23.482 42.157 6.427 1.00 0.00 N ATOM 64 CA THR A 5 22.537 42.240 5.334 1.00 0.00 C ATOM 65 C THR A 5 23.076 43.080 4.187 1.00 0.00 C ATOM 66 O THR A 5 22.419 43.991 3.705 1.00 0.00 O ATOM 67 CB THR A 5 21.139 42.706 5.727 1.00 0.00 C ATOM 68 OG1 THR A 5 20.673 42.110 6.908 1.00 0.00 O ATOM 69 CG2 THR A 5 20.062 42.231 4.752 1.00 0.00 C ATOM 0 H THR A 5 23.419 41.278 6.941 1.00 0.00 H new ATOM 0 HA THR A 5 22.420 41.209 5.001 1.00 0.00 H new ATOM 0 HB THR A 5 21.264 43.787 5.783 1.00 0.00 H new ATOM 0 HG1 THR A 5 19.775 42.446 7.112 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.088 42.592 5.082 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.275 42.620 3.756 1.00 0.00 H new ATOM 0 HG23 THR A 5 20.054 41.141 4.722 1.00 0.00 H new HETATM 77 N DSG A 6 24.364 42.856 3.940 1.00 0.00 N HETATM 78 CA DSG A 6 25.262 43.610 3.094 1.00 0.00 C HETATM 79 C DSG A 6 26.287 44.362 3.928 1.00 0.00 C HETATM 80 O DSG A 6 27.229 43.771 4.442 1.00 0.00 O HETATM 81 CB DSG A 6 25.899 42.648 2.097 1.00 0.00 C HETATM 82 CG DSG A 6 24.914 41.754 1.367 1.00 0.00 C HETATM 83 OD1 DSG A 6 24.426 42.200 0.335 1.00 0.00 O HETATM 84 ND2 DSG A 6 24.426 40.636 1.901 1.00 0.00 N HETATM 0 HD22 DSG A 6 23.765 40.065 1.374 1.00 0.00 H new HETATM 0 HD21 DSG A 6 24.713 40.351 2.837 1.00 0.00 H new HETATM 0 HB3 DSG A 6 26.460 43.225 1.362 1.00 0.00 H new HETATM 0 HB2 DSG A 6 26.617 42.021 2.625 1.00 0.00 H new HETATM 0 HA DSG A 6 24.716 44.372 2.538 1.00 0.00 H new HETATM 91 N DPR A 7 26.139 45.684 4.086 1.00 0.00 N HETATM 92 CA DPR A 7 27.055 46.483 4.883 1.00 0.00 C HETATM 93 CB DPR A 7 26.427 47.843 5.156 1.00 0.00 C HETATM 94 CG DPR A 7 24.958 47.455 5.097 1.00 0.00 C HETATM 95 CD DPR A 7 24.875 46.387 4.008 1.00 0.00 C HETATM 96 C DPR A 7 28.432 46.584 4.243 1.00 0.00 C HETATM 97 O DPR A 7 28.645 46.219 3.093 1.00 0.00 O HETATM 0 HG3 DPR A 7 24.613 47.069 6.056 1.00 0.00 H new HETATM 0 HG2 DPR A 7 24.332 48.314 4.856 1.00 0.00 H new HETATM 0 HD3 DPR A 7 24.731 46.834 3.025 1.00 0.00 H new HETATM 0 HD2 DPR A 7 24.036 45.713 4.178 1.00 0.00 H new HETATM 0 HB3 DPR A 7 26.714 48.251 6.125 1.00 0.00 H new HETATM 0 HB2 DPR A 7 26.695 48.587 4.405 1.00 0.00 H new HETATM 0 HA DPR A 7 27.222 45.987 5.839 1.00 0.00 H new TER 105 DPR A 7