USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, 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 4 DSG H2 : 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 Single : A 3 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0.319 K(o=0.32,f=-5.3!) USER MOD Single : A 7 DSN OG : rot 42:sc= 1.22 USER MOD Single : A 8 THR OG1 : rot 60:sc= 0.183 USER MOD ----------------------------------------------------------------- HETATM 1 N BAL A 1 -2.423 2.127 0.871 1.00 0.00 N HETATM 2 CB BAL A 1 -2.462 2.243 -0.555 1.00 0.00 C HETATM 3 CA BAL A 1 -1.370 1.361 -1.198 1.00 0.00 C HETATM 4 C BAL A 1 -0.059 2.069 -1.394 1.00 0.00 C HETATM 5 O BAL A 1 0.458 2.151 -2.507 1.00 0.00 O HETATM 0 HB3 BAL A 1 -2.316 3.283 -0.846 1.00 0.00 H new HETATM 0 HB2 BAL A 1 -3.443 1.944 -0.924 1.00 0.00 H new HETATM 0 HA2 BAL A 1 -1.209 0.484 -0.572 1.00 0.00 H new HETATM 0 HA1 BAL A 1 -1.727 1.002 -2.163 1.00 0.00 H new ATOM 11 N ASP A 2 0.561 2.557 -0.303 1.00 0.00 N ATOM 12 CA ASP A 2 1.903 3.095 -0.332 1.00 0.00 C ATOM 13 C ASP A 2 2.832 1.907 -0.198 1.00 0.00 C ATOM 14 O ASP A 2 3.355 1.626 0.881 1.00 0.00 O ATOM 15 CB ASP A 2 2.127 4.126 0.812 1.00 0.00 C ATOM 16 CG ASP A 2 3.383 4.974 0.580 1.00 0.00 C ATOM 17 OD1 ASP A 2 4.510 4.415 0.638 1.00 0.00 O ATOM 18 OD2 ASP A 2 3.226 6.203 0.349 1.00 0.00 O ATOM 0 H ASP A 2 0.129 2.582 0.621 1.00 0.00 H new ATOM 0 HA ASP A 2 2.090 3.638 -1.259 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.257 4.779 0.888 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.215 3.600 1.763 1.00 0.00 H new HETATM 24 N DTY A 3 2.989 1.152 -1.301 1.00 0.00 N HETATM 25 CA DTY A 3 3.679 -0.108 -1.350 1.00 0.00 C HETATM 26 C DTY A 3 3.069 -0.716 -2.573 1.00 0.00 C HETATM 27 O DTY A 3 3.762 -1.032 -3.536 1.00 0.00 O HETATM 28 CB DTY A 3 5.217 -0.035 -1.572 1.00 0.00 C HETATM 29 CG DTY A 3 5.911 0.456 -0.333 1.00 0.00 C HETATM 30 CD1 DTY A 3 6.516 1.725 -0.296 1.00 0.00 C HETATM 31 CD2 DTY A 3 5.934 -0.340 0.825 1.00 0.00 C HETATM 32 CE1 DTY A 3 7.116 2.196 0.879 1.00 0.00 C HETATM 33 CE2 DTY A 3 6.523 0.132 2.006 1.00 0.00 C HETATM 34 CZ DTY A 3 7.112 1.403 2.035 1.00 0.00 C HETATM 35 OH DTY A 3 7.686 1.898 3.226 1.00 0.00 O HETATM 0 HH DTY A 3 7.600 1.226 3.934 1.00 0.00 H new HETATM 0 HE2 DTY A 3 6.523 -0.489 2.902 1.00 0.00 H new HETATM 0 HE1 DTY A 3 7.586 3.179 0.894 1.00 0.00 H new HETATM 0 HD2 DTY A 3 5.489 -1.335 0.804 1.00 0.00 H new HETATM 0 HD1 DTY A 3 6.518 2.348 -1.190 1.00 0.00 H new HETATM 0 HB3 DTY A 3 5.597 -1.020 -1.841 1.00 0.00 H new HETATM 0 HB2 DTY A 3 5.438 0.631 -2.406 1.00 0.00 H new HETATM 0 HA DTY A 3 3.576 -0.637 -0.403 1.00 0.00 H new HETATM 0 H DTY A 3 2.296 1.382 -2.013 1.00 0.00 H new HETATM 45 N DSG A 4 1.729 -0.845 -2.581 1.00 0.00 N HETATM 46 CA DSG A 4 1.011 -1.366 -3.720 1.00 0.00 C HETATM 47 C DSG A 4 -0.056 -2.162 -3.072 1.00 0.00 C HETATM 48 O DSG A 4 -1.165 -1.681 -2.852 1.00 0.00 O HETATM 49 CB DSG A 4 0.317 -0.331 -4.643 1.00 0.00 C HETATM 50 CG DSG A 4 1.373 0.453 -5.421 1.00 0.00 C HETATM 51 OD1 DSG A 4 1.818 0.015 -6.486 1.00 0.00 O HETATM 52 ND2 DSG A 4 1.783 1.629 -4.870 1.00 0.00 N HETATM 0 HD22 DSG A 4 2.486 2.196 -5.344 1.00 0.00 H new HETATM 0 HD21 DSG A 4 1.387 1.942 -3.984 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -0.356 -0.839 -5.334 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -0.292 0.351 -4.049 1.00 0.00 H new HETATM 0 HA DSG A 4 1.712 -1.878 -4.379 1.00 0.00 H new HETATM 0 H DSG A 4 1.425 -1.079 -1.636 1.00 0.00 H new ATOM 59 N SER A 5 0.281 -3.406 -2.700 1.00 0.00 N ATOM 60 CA SER A 5 -0.615 -4.264 -1.969 1.00 0.00 C ATOM 61 C SER A 5 -0.495 -3.920 -0.514 1.00 0.00 C ATOM 62 O SER A 5 -1.432 -4.064 0.266 1.00 0.00 O ATOM 63 CB SER A 5 -0.220 -5.746 -2.130 1.00 0.00 C ATOM 64 OG SER A 5 -0.003 -6.050 -3.505 1.00 0.00 O ATOM 0 H SER A 5 1.186 -3.830 -2.906 1.00 0.00 H new ATOM 0 HA SER A 5 -1.627 -4.121 -2.347 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.684 -5.954 -1.557 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.006 -6.385 -1.728 1.00 0.00 H new ATOM 0 HG SER A 5 0.249 -6.993 -3.596 1.00 0.00 H new ATOM 70 N GLN A 6 0.712 -3.465 -0.138 1.00 0.00 N ATOM 71 CA GLN A 6 1.094 -3.087 1.184 1.00 0.00 C ATOM 72 C GLN A 6 0.908 -1.606 1.223 1.00 0.00 C ATOM 73 O GLN A 6 0.736 -0.964 0.182 1.00 0.00 O ATOM 74 CB GLN A 6 2.598 -3.364 1.485 1.00 0.00 C ATOM 75 CG GLN A 6 3.156 -4.692 0.921 1.00 0.00 C ATOM 76 CD GLN A 6 3.481 -4.580 -0.578 1.00 0.00 C ATOM 77 OE1 GLN A 6 3.200 -3.560 -1.220 1.00 0.00 O ATOM 78 NE2 GLN A 6 4.061 -5.667 -1.158 1.00 0.00 N ATOM 0 H GLN A 6 1.474 -3.354 -0.807 1.00 0.00 H new ATOM 0 HA GLN A 6 0.507 -3.650 1.909 1.00 0.00 H new ATOM 0 HB2 GLN A 6 3.189 -2.541 1.082 1.00 0.00 H new ATOM 0 HB3 GLN A 6 2.741 -3.360 2.566 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.056 -4.971 1.469 1.00 0.00 H new ATOM 0 HG3 GLN A 6 2.428 -5.488 1.077 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.278 -6.490 -0.596 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.278 -5.658 -2.155 1.00 0.00 H new HETATM 87 N DSN A 7 0.992 -1.020 2.431 1.00 0.00 N HETATM 88 CA DSN A 7 0.969 0.402 2.585 1.00 0.00 C HETATM 89 C DSN A 7 -0.430 0.838 2.860 1.00 0.00 C HETATM 90 O DSN A 7 -1.363 0.040 2.843 1.00 0.00 O HETATM 91 CB DSN A 7 1.983 0.902 3.631 1.00 0.00 C HETATM 92 OG DSN A 7 3.277 0.460 3.232 1.00 0.00 O HETATM 0 HG DSN A 7 3.377 0.572 2.264 1.00 0.00 H new HETATM 0 HB3 DSN A 7 1.956 1.989 3.700 1.00 0.00 H new HETATM 0 HB2 DSN A 7 1.735 0.514 4.619 1.00 0.00 H new HETATM 0 HA DSN A 7 1.294 0.866 1.654 1.00 0.00 H new ATOM 98 N THR A 8 -0.633 2.158 3.031 1.00 0.00 N ATOM 99 CA THR A 8 -1.930 2.761 3.113 1.00 0.00 C ATOM 100 C THR A 8 -2.243 3.158 1.707 1.00 0.00 C ATOM 101 O THR A 8 -2.240 4.335 1.352 1.00 0.00 O ATOM 102 CB THR A 8 -1.874 3.952 4.040 1.00 0.00 C ATOM 103 OG1 THR A 8 -0.748 4.777 3.744 1.00 0.00 O ATOM 104 CG2 THR A 8 -1.703 3.367 5.450 1.00 0.00 C ATOM 0 H THR A 8 0.131 2.829 3.115 1.00 0.00 H new ATOM 0 HA THR A 8 -2.697 2.099 3.515 1.00 0.00 H new ATOM 0 HB THR A 8 -2.770 4.565 3.940 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.815 5.103 2.822 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.655 4.178 6.177 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.551 2.722 5.682 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.782 2.785 5.493 1.00 0.00 H new TER 112 THR A 8