USER MOD reduce.3.24.130724 H: found=0, std=0, add=45, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 50 hydrogens (25 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 BAL H2 : A 1 BAL N : A 8 THR C :(H bumps) USER MOD NoAdj-H: A 1 BAL H : A 1 BAL N : A 8 THR C :(H bumps) USER MOD NoAdj-H: A 3 DTY H2 : A 3 DTY N : A 2 ASP C :(H bumps) USER MOD NoAdj-H: A 3 DTY H : A 3 DTY N : A 2 ASP C :(H bumps) USER MOD NoAdj-H: A 4 DSG H2 : A 4 DSG N : A 3 DTY C :(H bumps) USER MOD NoAdj-H: A 4 DSG H : A 4 DSG N : A 3 DTY C :(H bumps) USER MOD NoAdj-H: A 7 DSN H2 : A 7 DSN N : A 6 GLN C :(H bumps) USER MOD NoAdj-H: A 7 DSN H : A 7 DSN N : A 6 GLN C :(H bumps) USER MOD Set 1.1: A 6 GLN : amide:sc= 1.03 K(o=2.4,f=0.69) USER MOD Set 1.2: A 8 THR OG1 : rot 73:sc= 1.36 USER MOD Single : A 3 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0.0685 USER MOD Single : A 7 DSN OG : rot -137:sc= 1.2 USER MOD ----------------------------------------------------------------- HETATM 1 N BAL A 1 0.392 1.332 2.745 1.00 0.00 N HETATM 2 CB BAL A 1 1.832 1.247 2.728 1.00 0.00 C HETATM 3 CA BAL A 1 2.555 2.557 2.291 1.00 0.00 C HETATM 4 C BAL A 1 2.531 2.764 0.805 1.00 0.00 C HETATM 5 O BAL A 1 3.587 2.936 0.197 1.00 0.00 O HETATM 0 HB3 BAL A 1 2.127 0.443 2.054 1.00 0.00 H new HETATM 0 HB2 BAL A 1 2.178 0.972 3.724 1.00 0.00 H new HETATM 0 HA2 BAL A 1 2.082 3.409 2.780 1.00 0.00 H new HETATM 0 HA1 BAL A 1 3.590 2.527 2.633 1.00 0.00 H new ATOM 11 N ASP A 2 1.323 2.756 0.185 1.00 0.00 N ATOM 12 CA ASP A 2 1.095 2.775 -1.238 1.00 0.00 C ATOM 13 C ASP A 2 1.779 1.572 -1.841 1.00 0.00 C ATOM 14 O ASP A 2 1.893 0.528 -1.198 1.00 0.00 O ATOM 15 CB ASP A 2 1.440 4.148 -1.878 1.00 0.00 C ATOM 16 CG ASP A 2 0.807 4.325 -3.263 1.00 0.00 C ATOM 17 OD1 ASP A 2 -0.449 4.298 -3.345 1.00 0.00 O ATOM 18 OD2 ASP A 2 1.573 4.474 -4.251 1.00 0.00 O ATOM 0 H ASP A 2 0.452 2.735 0.715 1.00 0.00 H new ATOM 0 HA ASP A 2 0.032 2.681 -1.462 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.098 4.948 -1.221 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.522 4.245 -1.962 1.00 0.00 H new HETATM 24 N DTY A 3 2.254 1.660 -3.094 1.00 0.00 N HETATM 25 CA DTY A 3 3.205 0.714 -3.635 1.00 0.00 C HETATM 26 C DTY A 3 2.507 -0.502 -4.183 1.00 0.00 C HETATM 27 O DTY A 3 2.755 -0.937 -5.304 1.00 0.00 O HETATM 28 CB DTY A 3 4.081 1.320 -4.763 1.00 0.00 C HETATM 29 CG DTY A 3 4.722 2.626 -4.354 1.00 0.00 C HETATM 30 CD1 DTY A 3 5.331 2.803 -3.095 1.00 0.00 C HETATM 31 CD2 DTY A 3 4.720 3.705 -5.257 1.00 0.00 C HETATM 32 CE1 DTY A 3 5.909 4.032 -2.749 1.00 0.00 C HETATM 33 CE2 DTY A 3 5.302 4.931 -4.917 1.00 0.00 C HETATM 34 CZ DTY A 3 5.899 5.094 -3.658 1.00 0.00 C HETATM 35 OH DTY A 3 6.502 6.322 -3.303 1.00 0.00 O HETATM 0 HH DTY A 3 6.412 6.957 -4.044 1.00 0.00 H new HETATM 0 HE2 DTY A 3 5.292 5.757 -5.628 1.00 0.00 H new HETATM 0 HE1 DTY A 3 6.368 4.160 -1.768 1.00 0.00 H new HETATM 0 HD2 DTY A 3 4.258 3.584 -6.237 1.00 0.00 H new HETATM 0 HD1 DTY A 3 5.353 1.977 -2.384 1.00 0.00 H new HETATM 0 HB3 DTY A 3 4.858 0.607 -5.039 1.00 0.00 H new HETATM 0 HB2 DTY A 3 3.467 1.481 -5.649 1.00 0.00 H new HETATM 0 HA DTY A 3 3.852 0.439 -2.802 1.00 0.00 H new HETATM 45 N DSG A 4 1.613 -1.080 -3.365 1.00 0.00 N HETATM 46 CA DSG A 4 0.906 -2.301 -3.640 1.00 0.00 C HETATM 47 C DSG A 4 1.323 -3.297 -2.605 1.00 0.00 C HETATM 48 O DSG A 4 1.228 -4.498 -2.844 1.00 0.00 O HETATM 49 CB DSG A 4 -0.638 -2.179 -3.550 1.00 0.00 C HETATM 50 CG DSG A 4 -1.186 -1.230 -4.620 1.00 0.00 C HETATM 51 OD1 DSG A 4 -1.753 -0.183 -4.277 1.00 0.00 O HETATM 52 ND2 DSG A 4 -1.034 -1.598 -5.926 1.00 0.00 N HETATM 0 HD22 DSG A 4 -1.385 -0.995 -6.670 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -0.570 -2.476 -6.158 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -1.090 -3.164 -3.669 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -0.919 -1.816 -2.561 1.00 0.00 H new HETATM 0 HA DSG A 4 1.150 -2.586 -4.663 1.00 0.00 H new ATOM 59 N SER A 5 1.787 -2.835 -1.421 1.00 0.00 N ATOM 60 CA SER A 5 2.081 -3.699 -0.309 1.00 0.00 C ATOM 61 C SER A 5 0.811 -3.776 0.493 1.00 0.00 C ATOM 62 O SER A 5 0.270 -4.848 0.747 1.00 0.00 O ATOM 63 CB SER A 5 3.243 -3.115 0.533 1.00 0.00 C ATOM 64 OG SER A 5 3.155 -1.692 0.598 1.00 0.00 O ATOM 0 H SER A 5 1.960 -1.848 -1.233 1.00 0.00 H new ATOM 0 HA SER A 5 2.400 -4.689 -0.634 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.214 -3.532 1.540 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.198 -3.405 0.095 1.00 0.00 H new ATOM 0 HG SER A 5 3.896 -1.343 1.135 1.00 0.00 H new ATOM 70 N GLN A 6 0.296 -2.599 0.874 1.00 0.00 N ATOM 71 CA GLN A 6 -1.015 -2.396 1.400 1.00 0.00 C ATOM 72 C GLN A 6 -1.273 -1.097 0.722 1.00 0.00 C ATOM 73 O GLN A 6 -0.300 -0.438 0.355 1.00 0.00 O ATOM 74 CB GLN A 6 -1.059 -2.067 2.914 1.00 0.00 C ATOM 75 CG GLN A 6 -0.366 -3.073 3.841 1.00 0.00 C ATOM 76 CD GLN A 6 -0.224 -2.396 5.210 1.00 0.00 C ATOM 77 OE1 GLN A 6 -0.997 -1.489 5.549 1.00 0.00 O ATOM 78 NE2 GLN A 6 0.809 -2.821 5.988 1.00 0.00 N ATOM 0 H GLN A 6 0.830 -1.732 0.811 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.669 -3.257 1.261 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.603 -1.089 3.066 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.103 -1.983 3.217 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.951 -3.989 3.922 1.00 0.00 H new ATOM 0 HG3 GLN A 6 0.611 -3.353 3.446 1.00 0.00 H new ATOM 0 HE21 GLN A 6 1.417 -3.572 5.662 1.00 0.00 H new ATOM 0 HE22 GLN A 6 0.975 -2.388 6.897 1.00 0.00 H new HETATM 87 N DSN A 7 -2.544 -0.648 0.623 1.00 0.00 N HETATM 88 CA DSN A 7 -2.892 0.700 0.203 1.00 0.00 C HETATM 89 C DSN A 7 -2.256 1.703 1.143 1.00 0.00 C HETATM 90 O DSN A 7 -1.685 2.713 0.734 1.00 0.00 O HETATM 91 CB DSN A 7 -2.545 1.003 -1.273 1.00 0.00 C HETATM 92 OG DSN A 7 -3.169 0.048 -2.127 1.00 0.00 O HETATM 0 HG DSN A 7 -2.533 -0.240 -2.815 1.00 0.00 H new HETATM 0 HB3 DSN A 7 -2.877 2.008 -1.534 1.00 0.00 H new HETATM 0 HB2 DSN A 7 -1.464 0.977 -1.414 1.00 0.00 H new HETATM 0 HA DSN A 7 -3.977 0.785 0.258 1.00 0.00 H new ATOM 98 N THR A 8 -2.301 1.379 2.452 1.00 0.00 N ATOM 99 CA THR A 8 -1.786 2.119 3.568 1.00 0.00 C ATOM 100 C THR A 8 -0.283 2.012 3.695 1.00 0.00 C ATOM 101 O THR A 8 0.296 2.550 4.636 1.00 0.00 O ATOM 102 CB THR A 8 -2.456 1.564 4.817 1.00 0.00 C ATOM 103 OG1 THR A 8 -2.769 0.176 4.645 1.00 0.00 O ATOM 104 CG2 THR A 8 -3.786 2.325 4.991 1.00 0.00 C ATOM 0 H THR A 8 -2.743 0.511 2.756 1.00 0.00 H new ATOM 0 HA THR A 8 -2.003 3.178 3.427 1.00 0.00 H new ATOM 0 HB THR A 8 -1.793 1.678 5.674 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.944 -0.352 4.676 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.302 1.958 5.878 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.584 3.390 5.104 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.414 2.166 4.114 1.00 0.00 H new TER 112 THR A 8