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= 1.05 K(o=2.5,f=0.81) USER MOD Set 1.2: A 8 THR OG1 : rot 113:sc= 1.43 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 7 DSN OG : rot -138:sc= 1.26 USER MOD ----------------------------------------------------------------- HETATM 1 N BAL A 1 0.337 1.351 2.795 1.00 0.00 N HETATM 2 CB BAL A 1 1.774 1.226 2.817 1.00 0.00 C HETATM 3 CA BAL A 1 2.544 2.500 2.361 1.00 0.00 C HETATM 4 C BAL A 1 2.548 2.671 0.869 1.00 0.00 C HETATM 5 O BAL A 1 3.608 2.856 0.274 1.00 0.00 O HETATM 0 HB3 BAL A 1 2.063 0.394 2.175 1.00 0.00 H new HETATM 0 HB2 BAL A 1 2.088 0.971 3.829 1.00 0.00 H new HETATM 0 HA2 BAL A 1 2.091 3.378 2.822 1.00 0.00 H new HETATM 0 HA1 BAL A 1 3.572 2.446 2.719 1.00 0.00 H new ATOM 11 N ASP A 2 1.352 2.614 0.239 1.00 0.00 N ATOM 12 CA ASP A 2 1.124 2.585 -1.180 1.00 0.00 C ATOM 13 C ASP A 2 1.858 1.406 -1.770 1.00 0.00 C ATOM 14 O ASP A 2 2.050 0.377 -1.116 1.00 0.00 O ATOM 15 CB ASP A 2 1.386 3.958 -1.854 1.00 0.00 C ATOM 16 CG ASP A 2 0.701 4.078 -3.219 1.00 0.00 C ATOM 17 OD1 ASP A 2 1.427 4.235 -4.236 1.00 0.00 O ATOM 18 OD2 ASP A 2 -0.555 3.997 -3.259 1.00 0.00 O ATOM 0 H ASP A 2 0.478 2.586 0.765 1.00 0.00 H new ATOM 0 HA ASP A 2 0.067 2.424 -1.390 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.030 4.754 -1.200 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.460 4.101 -1.975 1.00 0.00 H new HETATM 24 N DTY A 3 2.277 1.492 -3.042 1.00 0.00 N HETATM 25 CA DTY A 3 3.237 0.572 -3.603 1.00 0.00 C HETATM 26 C DTY A 3 2.538 -0.637 -4.168 1.00 0.00 C HETATM 27 O DTY A 3 2.953 -1.208 -5.174 1.00 0.00 O HETATM 28 CB DTY A 3 4.096 1.207 -4.726 1.00 0.00 C HETATM 29 CG DTY A 3 4.675 2.540 -4.313 1.00 0.00 C HETATM 30 CD1 DTY A 3 5.315 2.729 -3.071 1.00 0.00 C HETATM 31 CD2 DTY A 3 4.575 3.634 -5.189 1.00 0.00 C HETATM 32 CE1 DTY A 3 5.829 3.982 -2.715 1.00 0.00 C HETATM 33 CE2 DTY A 3 5.092 4.887 -4.841 1.00 0.00 C HETATM 34 CZ DTY A 3 5.724 5.062 -3.601 1.00 0.00 C HETATM 35 OH DTY A 3 6.267 6.318 -3.245 1.00 0.00 O HETATM 0 HH DTY A 3 6.111 6.959 -3.970 1.00 0.00 H new HETATM 0 HE2 DTY A 3 5.004 5.725 -5.532 1.00 0.00 H new HETATM 0 HE1 DTY A 3 6.312 4.117 -1.747 1.00 0.00 H new HETATM 0 HD2 DTY A 3 4.087 3.505 -6.155 1.00 0.00 H new HETATM 0 HD1 DTY A 3 5.411 1.891 -2.381 1.00 0.00 H new HETATM 0 HB3 DTY A 3 4.906 0.527 -4.991 1.00 0.00 H new HETATM 0 HB2 DTY A 3 3.485 1.339 -5.619 1.00 0.00 H new HETATM 0 HA DTY A 3 3.899 0.290 -2.784 1.00 0.00 H new HETATM 45 N DSG A 4 1.455 -1.060 -3.490 1.00 0.00 N HETATM 46 CA DSG A 4 0.767 -2.302 -3.718 1.00 0.00 C HETATM 47 C DSG A 4 1.178 -3.220 -2.614 1.00 0.00 C HETATM 48 O DSG A 4 0.945 -4.424 -2.690 1.00 0.00 O HETATM 49 CB DSG A 4 -0.778 -2.197 -3.637 1.00 0.00 C HETATM 50 CG DSG A 4 -1.336 -1.241 -4.693 1.00 0.00 C HETATM 51 OD1 DSG A 4 -1.889 -0.192 -4.329 1.00 0.00 O HETATM 52 ND2 DSG A 4 -1.203 -1.602 -6.001 1.00 0.00 N HETATM 0 HD22 DSG A 4 -1.561 -0.993 -6.737 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -0.745 -2.481 -6.244 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -1.218 -3.185 -3.772 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -1.068 -1.852 -2.644 1.00 0.00 H new HETATM 0 HA DSG A 4 1.024 -2.637 -4.723 1.00 0.00 H new ATOM 59 N SER A 5 1.792 -2.667 -1.545 1.00 0.00 N ATOM 60 CA SER A 5 2.217 -3.426 -0.401 1.00 0.00 C ATOM 61 C SER A 5 1.028 -3.575 0.503 1.00 0.00 C ATOM 62 O SER A 5 0.632 -4.675 0.880 1.00 0.00 O ATOM 63 CB SER A 5 3.359 -2.695 0.331 1.00 0.00 C ATOM 64 OG SER A 5 4.407 -2.412 -0.589 1.00 0.00 O ATOM 0 H SER A 5 1.998 -1.670 -1.474 1.00 0.00 H new ATOM 0 HA SER A 5 2.592 -4.403 -0.705 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.989 -1.770 0.773 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.734 -3.311 1.148 1.00 0.00 H new ATOM 0 HG SER A 5 5.133 -1.946 -0.124 1.00 0.00 H new ATOM 70 N GLN A 6 0.407 -2.433 0.835 1.00 0.00 N ATOM 71 CA GLN A 6 -0.916 -2.337 1.362 1.00 0.00 C ATOM 72 C GLN A 6 -1.250 -1.055 0.679 1.00 0.00 C ATOM 73 O GLN A 6 -0.317 -0.361 0.271 1.00 0.00 O ATOM 74 CB GLN A 6 -1.004 -2.008 2.874 1.00 0.00 C ATOM 75 CG GLN A 6 -0.319 -3.000 3.819 1.00 0.00 C ATOM 76 CD GLN A 6 -0.175 -2.296 5.172 1.00 0.00 C ATOM 77 OE1 GLN A 6 -0.991 -1.431 5.528 1.00 0.00 O ATOM 78 NE2 GLN A 6 0.917 -2.638 5.911 1.00 0.00 N ATOM 0 H GLN A 6 0.855 -1.523 0.729 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.501 -3.247 1.228 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.569 -1.022 3.037 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.056 -1.941 3.150 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.910 -3.910 3.918 1.00 0.00 H new ATOM 0 HG3 GLN A 6 0.656 -3.294 3.430 1.00 0.00 H new ATOM 0 HE21 GLN A 6 1.557 -3.356 5.573 1.00 0.00 H new ATOM 0 HE22 GLN A 6 1.094 -2.176 6.803 1.00 0.00 H new HETATM 87 N DSN A 7 -2.538 -0.657 0.622 1.00 0.00 N HETATM 88 CA DSN A 7 -2.942 0.678 0.216 1.00 0.00 C HETATM 89 C DSN A 7 -2.310 1.697 1.145 1.00 0.00 C HETATM 90 O DSN A 7 -1.742 2.700 0.724 1.00 0.00 O HETATM 91 CB DSN A 7 -2.650 0.995 -1.272 1.00 0.00 C HETATM 92 OG DSN A 7 -3.227 -0.005 -2.107 1.00 0.00 O HETATM 0 HG DSN A 7 -2.597 -0.238 -2.821 1.00 0.00 H new HETATM 0 HB3 DSN A 7 -3.055 1.974 -1.530 1.00 0.00 H new HETATM 0 HB2 DSN A 7 -1.574 1.042 -1.438 1.00 0.00 H new HETATM 0 HA DSN A 7 -4.027 0.730 0.300 1.00 0.00 H new ATOM 98 N THR A 8 -2.350 1.386 2.459 1.00 0.00 N ATOM 99 CA THR A 8 -1.848 2.150 3.568 1.00 0.00 C ATOM 100 C THR A 8 -0.350 2.041 3.726 1.00 0.00 C ATOM 101 O THR A 8 0.214 2.583 4.673 1.00 0.00 O ATOM 102 CB THR A 8 -2.541 1.622 4.817 1.00 0.00 C ATOM 103 OG1 THR A 8 -2.825 0.224 4.684 1.00 0.00 O ATOM 104 CG2 THR A 8 -3.887 2.366 4.920 1.00 0.00 C ATOM 0 H THR A 8 -2.776 0.514 2.773 1.00 0.00 H new ATOM 0 HA THR A 8 -2.056 3.206 3.398 1.00 0.00 H new ATOM 0 HB THR A 8 -1.905 1.773 5.690 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.286 -0.282 5.328 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.426 2.023 5.803 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.705 3.438 5.000 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.483 2.165 4.030 1.00 0.00 H new TER 112 THR A 8