USER MOD reduce.3.24.130724 H: found=0, std=0, add=46, 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 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 20:sc= 1.2 USER MOD Single : A 6 GLN : amide:sc=-0.00784 K(o=-0.0078,f=-1.6!) USER MOD Single : A 7 DSN OG : rot 81:sc= 1.29 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0158 USER MOD ----------------------------------------------------------------- HETATM 1 N BAL A 1 -2.345 2.415 0.922 1.00 0.00 N HETATM 2 CB BAL A 1 -2.676 1.792 -0.336 1.00 0.00 C HETATM 3 CA BAL A 1 -1.622 0.756 -0.828 1.00 0.00 C HETATM 4 C BAL A 1 -0.363 1.379 -1.374 1.00 0.00 C HETATM 5 O BAL A 1 0.055 1.072 -2.491 1.00 0.00 O HETATM 0 HB3 BAL A 1 -2.790 2.567 -1.094 1.00 0.00 H new HETATM 0 HB2 BAL A 1 -3.641 1.295 -0.240 1.00 0.00 H new HETATM 0 HA2 BAL A 1 -1.360 0.097 0.000 1.00 0.00 H new HETATM 0 HA1 BAL A 1 -2.072 0.133 -1.601 1.00 0.00 H new ATOM 11 N ASP A 2 0.313 2.241 -0.587 1.00 0.00 N ATOM 12 CA ASP A 2 1.524 2.919 -0.988 1.00 0.00 C ATOM 13 C ASP A 2 2.648 1.972 -0.665 1.00 0.00 C ATOM 14 O ASP A 2 3.194 1.976 0.436 1.00 0.00 O ATOM 15 CB ASP A 2 1.732 4.277 -0.263 1.00 0.00 C ATOM 16 CG ASP A 2 2.923 5.040 -0.856 1.00 0.00 C ATOM 17 OD1 ASP A 2 2.901 5.299 -2.089 1.00 0.00 O ATOM 18 OD2 ASP A 2 3.865 5.366 -0.087 1.00 0.00 O ATOM 0 H ASP A 2 0.012 2.477 0.359 1.00 0.00 H new ATOM 0 HA ASP A 2 1.477 3.167 -2.048 1.00 0.00 H new ATOM 0 HB2 ASP A 2 0.829 4.881 -0.349 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.899 4.104 0.800 1.00 0.00 H new HETATM 24 N DTY A 3 2.973 1.112 -1.636 1.00 0.00 N HETATM 25 CA DTY A 3 3.790 -0.056 -1.451 1.00 0.00 C HETATM 26 C DTY A 3 3.184 -1.126 -2.319 1.00 0.00 C HETATM 27 O DTY A 3 3.780 -2.182 -2.513 1.00 0.00 O HETATM 28 CB DTY A 3 5.248 0.128 -1.953 1.00 0.00 C HETATM 29 CG DTY A 3 5.989 1.158 -1.146 1.00 0.00 C HETATM 30 CD1 DTY A 3 6.225 0.948 0.223 1.00 0.00 C HETATM 31 CD2 DTY A 3 6.490 2.325 -1.750 1.00 0.00 C HETATM 32 CE1 DTY A 3 6.939 1.886 0.976 1.00 0.00 C HETATM 33 CE2 DTY A 3 7.214 3.263 -1.003 1.00 0.00 C HETATM 34 CZ DTY A 3 7.443 3.040 0.362 1.00 0.00 C HETATM 35 OH DTY A 3 8.187 3.977 1.112 1.00 0.00 O HETATM 0 HH DTY A 3 8.462 4.717 0.531 1.00 0.00 H new HETATM 0 HE2 DTY A 3 7.598 4.164 -1.482 1.00 0.00 H new HETATM 0 HE1 DTY A 3 7.103 1.719 2.041 1.00 0.00 H new HETATM 0 HD2 DTY A 3 6.313 2.502 -2.811 1.00 0.00 H new HETATM 0 HD1 DTY A 3 5.848 0.045 0.703 1.00 0.00 H new HETATM 0 HB3 DTY A 3 5.775 -0.825 -1.898 1.00 0.00 H new HETATM 0 HB2 DTY A 3 5.237 0.426 -3.001 1.00 0.00 H new HETATM 0 HA DTY A 3 3.823 -0.284 -0.386 1.00 0.00 H new HETATM 0 H DTY A 3 2.170 1.078 -2.264 1.00 0.00 H new HETATM 45 N DSG A 4 1.986 -0.873 -2.905 1.00 0.00 N HETATM 46 CA DSG A 4 1.551 -1.591 -4.086 1.00 0.00 C HETATM 47 C DSG A 4 0.434 -2.513 -3.696 1.00 0.00 C HETATM 48 O DSG A 4 -0.198 -3.141 -4.550 1.00 0.00 O HETATM 49 CB DSG A 4 1.066 -0.612 -5.193 1.00 0.00 C HETATM 50 CG DSG A 4 1.349 -1.147 -6.606 1.00 0.00 C HETATM 51 OD1 DSG A 4 2.193 -0.583 -7.311 1.00 0.00 O HETATM 52 ND2 DSG A 4 0.646 -2.237 -7.022 1.00 0.00 N HETATM 0 HD22 DSG A 4 0.805 -2.622 -7.953 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -0.040 -2.668 -6.402 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -0.004 -0.439 -5.079 1.00 0.00 H new HETATM 0 HB2 DSG A 4 1.560 0.351 -5.065 1.00 0.00 H new HETATM 0 HA DSG A 4 2.390 -2.157 -4.489 1.00 0.00 H new ATOM 59 N SER A 5 0.184 -2.647 -2.383 1.00 0.00 N ATOM 60 CA SER A 5 -0.800 -3.538 -1.823 1.00 0.00 C ATOM 61 C SER A 5 -0.687 -3.248 -0.367 1.00 0.00 C ATOM 62 O SER A 5 -1.664 -2.920 0.300 1.00 0.00 O ATOM 63 CB SER A 5 -0.513 -5.043 -2.054 1.00 0.00 C ATOM 64 OG SER A 5 -0.810 -5.390 -3.399 1.00 0.00 O ATOM 0 H SER A 5 0.687 -2.113 -1.674 1.00 0.00 H new ATOM 0 HA SER A 5 -1.777 -3.374 -2.278 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.532 -5.261 -1.835 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.113 -5.646 -1.373 1.00 0.00 H new ATOM 0 HG SER A 5 -0.815 -4.581 -3.952 1.00 0.00 H new ATOM 70 N GLN A 6 0.559 -3.304 0.146 1.00 0.00 N ATOM 71 CA GLN A 6 0.860 -2.861 1.479 1.00 0.00 C ATOM 72 C GLN A 6 1.076 -1.387 1.378 1.00 0.00 C ATOM 73 O GLN A 6 1.251 -0.863 0.279 1.00 0.00 O ATOM 74 CB GLN A 6 2.160 -3.460 2.058 1.00 0.00 C ATOM 75 CG GLN A 6 2.140 -4.996 2.152 1.00 0.00 C ATOM 76 CD GLN A 6 3.412 -5.460 2.868 1.00 0.00 C ATOM 77 OE1 GLN A 6 4.172 -4.647 3.403 1.00 0.00 O ATOM 78 NE2 GLN A 6 3.642 -6.804 2.888 1.00 0.00 N ATOM 0 H GLN A 6 1.366 -3.659 -0.367 1.00 0.00 H new ATOM 0 HA GLN A 6 0.043 -3.167 2.132 1.00 0.00 H new ATOM 0 HB2 GLN A 6 3.001 -3.153 1.436 1.00 0.00 H new ATOM 0 HB3 GLN A 6 2.331 -3.045 3.052 1.00 0.00 H new ATOM 0 HG2 GLN A 6 1.257 -5.330 2.696 1.00 0.00 H new ATOM 0 HG3 GLN A 6 2.085 -5.435 1.156 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.987 -7.440 2.433 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.469 -7.173 3.358 1.00 0.00 H new HETATM 87 N DSN A 7 1.056 -0.697 2.527 1.00 0.00 N HETATM 88 CA DSN A 7 1.234 0.711 2.611 1.00 0.00 C HETATM 89 C DSN A 7 0.012 1.064 3.363 1.00 0.00 C HETATM 90 O DSN A 7 -0.475 0.247 4.143 1.00 0.00 O HETATM 91 CB DSN A 7 2.503 1.155 3.359 1.00 0.00 C HETATM 92 OG DSN A 7 3.653 0.730 2.638 1.00 0.00 O HETATM 0 HG DSN A 7 3.827 1.353 1.902 1.00 0.00 H new HETATM 0 HB3 DSN A 7 2.511 2.239 3.471 1.00 0.00 H new HETATM 0 HB2 DSN A 7 2.513 0.731 4.363 1.00 0.00 H new HETATM 0 HA DSN A 7 1.366 1.191 1.641 1.00 0.00 H new ATOM 98 N THR A 8 -0.548 2.250 3.070 1.00 0.00 N ATOM 99 CA THR A 8 -1.925 2.570 3.288 1.00 0.00 C ATOM 100 C THR A 8 -2.654 1.917 2.134 1.00 0.00 C ATOM 101 O THR A 8 -3.422 0.974 2.298 1.00 0.00 O ATOM 102 CB THR A 8 -2.050 4.086 3.248 1.00 0.00 C ATOM 103 OG1 THR A 8 -1.206 4.633 2.223 1.00 0.00 O ATOM 104 CG2 THR A 8 -1.563 4.626 4.606 1.00 0.00 C ATOM 0 H THR A 8 -0.018 3.021 2.663 1.00 0.00 H new ATOM 0 HA THR A 8 -2.328 2.225 4.240 1.00 0.00 H new ATOM 0 HB THR A 8 -3.084 4.364 3.044 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.299 5.608 2.209 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.639 5.713 4.613 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.180 4.214 5.404 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.525 4.333 4.763 1.00 0.00 H new TER 112 THR A 8