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 Single : A 3 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -58:sc= 1.17 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 7 DSN OG : rot -137:sc= 1.28 USER MOD Single : A 8 THR OG1 : rot -29:sc= 0.639 USER MOD ----------------------------------------------------------------- HETATM 1 N BAL A 1 0.170 1.478 2.961 1.00 0.00 N HETATM 2 CB BAL A 1 1.597 1.239 2.993 1.00 0.00 C HETATM 3 CA BAL A 1 2.492 2.409 2.476 1.00 0.00 C HETATM 4 C BAL A 1 2.482 2.610 0.981 1.00 0.00 C HETATM 5 O BAL A 1 3.415 3.195 0.435 1.00 0.00 O HETATM 0 HB3 BAL A 1 1.811 0.352 2.397 1.00 0.00 H new HETATM 0 HB2 BAL A 1 1.886 1.012 4.019 1.00 0.00 H new HETATM 0 HA2 BAL A 1 2.166 3.333 2.953 1.00 0.00 H new HETATM 0 HA1 BAL A 1 3.518 2.229 2.796 1.00 0.00 H new ATOM 11 N ASP A 2 1.416 2.137 0.300 1.00 0.00 N ATOM 12 CA ASP A 2 1.159 2.209 -1.105 1.00 0.00 C ATOM 13 C ASP A 2 2.076 1.233 -1.791 1.00 0.00 C ATOM 14 O ASP A 2 2.531 0.257 -1.189 1.00 0.00 O ATOM 15 CB ASP A 2 1.132 3.656 -1.657 1.00 0.00 C ATOM 16 CG ASP A 2 0.415 3.757 -3.006 1.00 0.00 C ATOM 17 OD1 ASP A 2 -0.799 3.426 -3.058 1.00 0.00 O ATOM 18 OD2 ASP A 2 1.077 4.149 -4.003 1.00 0.00 O ATOM 0 H ASP A 2 0.661 1.656 0.789 1.00 0.00 H new ATOM 0 HA ASP A 2 0.139 1.898 -1.330 1.00 0.00 H new ATOM 0 HB2 ASP A 2 0.637 4.307 -0.937 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.154 4.019 -1.765 1.00 0.00 H new HETATM 24 N DTY A 3 2.322 1.405 -3.102 1.00 0.00 N HETATM 25 CA DTY A 3 3.259 0.598 -3.853 1.00 0.00 C HETATM 26 C DTY A 3 2.646 -0.720 -4.249 1.00 0.00 C HETATM 27 O DTY A 3 3.238 -1.492 -4.996 1.00 0.00 O HETATM 28 CB DTY A 3 3.745 1.280 -5.159 1.00 0.00 C HETATM 29 CG DTY A 3 4.303 2.657 -4.894 1.00 0.00 C HETATM 30 CD1 DTY A 3 5.300 2.870 -3.923 1.00 0.00 C HETATM 31 CD2 DTY A 3 3.834 3.758 -5.632 1.00 0.00 C HETATM 32 CE1 DTY A 3 5.802 4.156 -3.686 1.00 0.00 C HETATM 33 CE2 DTY A 3 4.335 5.045 -5.402 1.00 0.00 C HETATM 34 CZ DTY A 3 5.320 5.245 -4.425 1.00 0.00 C HETATM 35 OH DTY A 3 5.847 6.532 -4.185 1.00 0.00 O HETATM 0 HH DTY A 3 5.412 7.180 -4.778 1.00 0.00 H new HETATM 0 HE2 DTY A 3 3.960 5.889 -5.981 1.00 0.00 H new HETATM 0 HE1 DTY A 3 6.568 4.310 -2.926 1.00 0.00 H new HETATM 0 HD2 DTY A 3 3.069 3.607 -6.394 1.00 0.00 H new HETATM 0 HD1 DTY A 3 5.685 2.026 -3.350 1.00 0.00 H new HETATM 0 HB3 DTY A 3 4.509 0.662 -5.630 1.00 0.00 H new HETATM 0 HB2 DTY A 3 2.916 1.352 -5.862 1.00 0.00 H new HETATM 0 HA DTY A 3 4.107 0.458 -3.183 1.00 0.00 H new HETATM 45 N DSG A 4 1.441 -1.016 -3.717 1.00 0.00 N HETATM 46 CA DSG A 4 0.807 -2.306 -3.845 1.00 0.00 C HETATM 47 C DSG A 4 1.399 -3.204 -2.802 1.00 0.00 C HETATM 48 O DSG A 4 1.426 -4.420 -2.968 1.00 0.00 O HETATM 49 CB DSG A 4 -0.721 -2.298 -3.578 1.00 0.00 C HETATM 50 CG DSG A 4 -1.455 -1.350 -4.532 1.00 0.00 C HETATM 51 OD1 DSG A 4 -1.972 -0.323 -4.068 1.00 0.00 O HETATM 52 ND2 DSG A 4 -1.506 -1.687 -5.850 1.00 0.00 N HETATM 0 HD22 DSG A 4 -1.986 -1.079 -6.514 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -1.064 -2.547 -6.174 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -1.116 -3.307 -3.692 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -0.909 -1.996 -2.548 1.00 0.00 H new HETATM 0 HA DSG A 4 0.969 -2.628 -4.874 1.00 0.00 H new ATOM 59 N SER A 5 1.868 -2.602 -1.683 1.00 0.00 N ATOM 60 CA SER A 5 2.295 -3.344 -0.524 1.00 0.00 C ATOM 61 C SER A 5 1.070 -3.518 0.333 1.00 0.00 C ATOM 62 O SER A 5 0.662 -4.630 0.660 1.00 0.00 O ATOM 63 CB SER A 5 3.469 -2.665 0.246 1.00 0.00 C ATOM 64 OG SER A 5 3.180 -1.347 0.717 1.00 0.00 O ATOM 0 H SER A 5 1.952 -1.591 -1.581 1.00 0.00 H new ATOM 0 HA SER A 5 2.708 -4.308 -0.823 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.740 -3.291 1.096 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.340 -2.621 -0.408 1.00 0.00 H new ATOM 0 HG SER A 5 2.940 -0.774 -0.041 1.00 0.00 H new ATOM 70 N GLN A 6 0.434 -2.389 0.682 1.00 0.00 N ATOM 71 CA GLN A 6 -0.812 -2.308 1.368 1.00 0.00 C ATOM 72 C GLN A 6 -1.223 -0.978 0.845 1.00 0.00 C ATOM 73 O GLN A 6 -0.340 -0.203 0.465 1.00 0.00 O ATOM 74 CB GLN A 6 -0.707 -2.139 2.904 1.00 0.00 C ATOM 75 CG GLN A 6 -0.042 -3.311 3.642 1.00 0.00 C ATOM 76 CD GLN A 6 0.045 -2.908 5.114 1.00 0.00 C ATOM 77 OE1 GLN A 6 -0.965 -2.489 5.692 1.00 0.00 O ATOM 78 NE2 GLN A 6 1.264 -2.996 5.717 1.00 0.00 N ATOM 0 H GLN A 6 0.819 -1.469 0.469 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.433 -3.191 1.220 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.145 -1.230 3.117 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.709 -1.996 3.308 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.626 -4.224 3.524 1.00 0.00 H new ATOM 0 HG3 GLN A 6 0.949 -3.512 3.236 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.067 -3.349 5.196 1.00 0.00 H new ATOM 0 HE22 GLN A 6 1.374 -2.709 6.690 1.00 0.00 H new HETATM 87 N DSN A 7 -2.535 -0.661 0.858 1.00 0.00 N HETATM 88 CA DSN A 7 -3.078 0.611 0.430 1.00 0.00 C HETATM 89 C DSN A 7 -2.541 1.744 1.275 1.00 0.00 C HETATM 90 O DSN A 7 -2.225 2.822 0.780 1.00 0.00 O HETATM 91 CB DSN A 7 -2.866 0.898 -1.074 1.00 0.00 C HETATM 92 OG DSN A 7 -3.311 -0.212 -1.846 1.00 0.00 O HETATM 0 HG DSN A 7 -2.662 -0.397 -2.557 1.00 0.00 H new HETATM 0 HB3 DSN A 7 -3.413 1.796 -1.363 1.00 0.00 H new HETATM 0 HB2 DSN A 7 -1.811 1.090 -1.271 1.00 0.00 H new HETATM 0 HA DSN A 7 -4.156 0.541 0.577 1.00 0.00 H new ATOM 98 N THR A 8 -2.410 1.493 2.597 1.00 0.00 N ATOM 99 CA THR A 8 -1.976 2.471 3.568 1.00 0.00 C ATOM 100 C THR A 8 -0.485 2.321 3.785 1.00 0.00 C ATOM 101 O THR A 8 0.080 2.946 4.685 1.00 0.00 O ATOM 102 CB THR A 8 -2.750 2.314 4.877 1.00 0.00 C ATOM 103 OG1 THR A 8 -2.382 3.298 5.838 1.00 0.00 O ATOM 104 CG2 THR A 8 -2.607 0.893 5.472 1.00 0.00 C ATOM 0 H THR A 8 -2.612 0.581 3.007 1.00 0.00 H new ATOM 0 HA THR A 8 -2.179 3.474 3.194 1.00 0.00 H new ATOM 0 HB THR A 8 -3.800 2.467 4.628 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.450 3.564 5.694 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.174 0.829 6.401 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.991 0.161 4.762 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.556 0.687 5.673 1.00 0.00 H new TER 112 THR A 8