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 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 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.0111 X(o=-0.011,f=0) USER MOD Single : A 7 DSN OG : rot 71:sc= 1.34 USER MOD Single : A 8 THR OG1 : rot 56:sc= 0.212 USER MOD ----------------------------------------------------------------- HETATM 1 N BAL A 1 -2.433 2.222 0.964 1.00 0.00 N HETATM 2 CB BAL A 1 -2.386 2.467 -0.445 1.00 0.00 C HETATM 3 CA BAL A 1 -1.476 1.423 -1.137 1.00 0.00 C HETATM 4 C BAL A 1 -0.074 1.910 -1.387 1.00 0.00 C HETATM 5 O BAL A 1 0.477 1.701 -2.470 1.00 0.00 O HETATM 0 HB3 BAL A 1 -2.009 3.472 -0.635 1.00 0.00 H new HETATM 0 HB2 BAL A 1 -3.391 2.419 -0.864 1.00 0.00 H new HETATM 0 HA2 BAL A 1 -1.434 0.525 -0.520 1.00 0.00 H new HETATM 0 HA1 BAL A 1 -1.926 1.136 -2.087 1.00 0.00 H new HETATM 0 H BAL A 1 -1.907 1.445 1.364 1.00 0.00 H new ATOM 11 N ASP A 2 0.568 2.534 -0.376 1.00 0.00 N ATOM 12 CA ASP A 2 1.931 3.013 -0.464 1.00 0.00 C ATOM 13 C ASP A 2 2.838 1.823 -0.252 1.00 0.00 C ATOM 14 O ASP A 2 3.330 1.569 0.849 1.00 0.00 O ATOM 15 CB ASP A 2 2.232 4.131 0.572 1.00 0.00 C ATOM 16 CG ASP A 2 3.612 4.756 0.334 1.00 0.00 C ATOM 17 OD1 ASP A 2 3.841 5.264 -0.796 1.00 0.00 O ATOM 18 OD2 ASP A 2 4.447 4.732 1.275 1.00 0.00 O ATOM 0 H ASP A 2 0.133 2.713 0.529 1.00 0.00 H new ATOM 0 HA ASP A 2 2.098 3.463 -1.443 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.465 4.903 0.510 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.187 3.718 1.580 1.00 0.00 H new HETATM 24 N DTY A 3 3.023 1.045 -1.334 1.00 0.00 N HETATM 25 CA DTY A 3 3.678 -0.237 -1.319 1.00 0.00 C HETATM 26 C DTY A 3 2.916 -1.180 -2.216 1.00 0.00 C HETATM 27 O DTY A 3 3.272 -2.356 -2.300 1.00 0.00 O HETATM 28 CB DTY A 3 5.132 -0.198 -1.862 1.00 0.00 C HETATM 29 CG DTY A 3 5.991 0.696 -1.008 1.00 0.00 C HETATM 30 CD1 DTY A 3 6.255 0.363 0.334 1.00 0.00 C HETATM 31 CD2 DTY A 3 6.530 1.885 -1.529 1.00 0.00 C HETATM 32 CE1 DTY A 3 7.019 1.213 1.142 1.00 0.00 C HETATM 33 CE2 DTY A 3 7.300 2.735 -0.727 1.00 0.00 C HETATM 34 CZ DTY A 3 7.541 2.397 0.613 1.00 0.00 C HETATM 35 OH DTY A 3 8.312 3.242 1.440 1.00 0.00 O HETATM 0 HH DTY A 3 8.605 4.024 0.927 1.00 0.00 H new HETATM 0 HE2 DTY A 3 7.711 3.656 -1.142 1.00 0.00 H new HETATM 0 HE1 DTY A 3 7.207 0.952 2.183 1.00 0.00 H new HETATM 0 HD2 DTY A 3 6.346 2.148 -2.571 1.00 0.00 H new HETATM 0 HD1 DTY A 3 5.861 -0.565 0.748 1.00 0.00 H new HETATM 0 HB3 DTY A 3 5.548 -1.205 -1.877 1.00 0.00 H new HETATM 0 HB2 DTY A 3 5.133 0.162 -2.891 1.00 0.00 H new HETATM 0 HA DTY A 3 3.704 -0.554 -0.276 1.00 0.00 H new HETATM 0 H DTY A 3 2.184 1.182 -1.897 1.00 0.00 H new HETATM 45 N DSG A 4 1.851 -0.712 -2.916 1.00 0.00 N HETATM 46 CA DSG A 4 1.197 -1.442 -3.978 1.00 0.00 C HETATM 47 C DSG A 4 0.017 -2.074 -3.319 1.00 0.00 C HETATM 48 O DSG A 4 -1.091 -1.537 -3.313 1.00 0.00 O HETATM 49 CB DSG A 4 0.725 -0.555 -5.171 1.00 0.00 C HETATM 50 CG DSG A 4 0.182 -1.415 -6.329 1.00 0.00 C HETATM 51 OD1 DSG A 4 0.614 -2.559 -6.512 1.00 0.00 O HETATM 52 ND2 DSG A 4 -0.766 -0.849 -7.131 1.00 0.00 N HETATM 0 HD22 DSG A 4 -1.156 -1.378 -7.911 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -1.084 0.103 -6.951 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -0.050 0.132 -4.831 1.00 0.00 H new HETATM 0 HB2 DSG A 4 1.557 0.053 -5.526 1.00 0.00 H new HETATM 0 HA DSG A 4 1.895 -2.150 -4.426 1.00 0.00 H new ATOM 59 N SER A 5 0.273 -3.235 -2.709 1.00 0.00 N ATOM 60 CA SER A 5 -0.695 -4.050 -2.028 1.00 0.00 C ATOM 61 C SER A 5 -0.254 -4.122 -0.592 1.00 0.00 C ATOM 62 O SER A 5 -0.622 -5.030 0.149 1.00 0.00 O ATOM 63 CB SER A 5 -0.747 -5.471 -2.647 1.00 0.00 C ATOM 64 OG SER A 5 0.561 -5.946 -2.967 1.00 0.00 O ATOM 0 H SER A 5 1.210 -3.637 -2.685 1.00 0.00 H new ATOM 0 HA SER A 5 -1.695 -3.625 -2.116 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.224 -6.157 -1.948 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.361 -5.455 -3.548 1.00 0.00 H new ATOM 0 HG SER A 5 0.497 -6.844 -3.354 1.00 0.00 H new ATOM 70 N GLN A 6 0.556 -3.137 -0.169 1.00 0.00 N ATOM 71 CA GLN A 6 1.072 -2.993 1.152 1.00 0.00 C ATOM 72 C GLN A 6 0.935 -1.516 1.249 1.00 0.00 C ATOM 73 O GLN A 6 0.709 -0.874 0.219 1.00 0.00 O ATOM 74 CB GLN A 6 2.574 -3.342 1.279 1.00 0.00 C ATOM 75 CG GLN A 6 2.878 -4.825 0.999 1.00 0.00 C ATOM 76 CD GLN A 6 4.391 -5.056 0.967 1.00 0.00 C ATOM 77 OE1 GLN A 6 4.951 -5.744 1.829 1.00 0.00 O ATOM 78 NE2 GLN A 6 5.062 -4.466 -0.066 1.00 0.00 N ATOM 0 H GLN A 6 0.870 -2.393 -0.793 1.00 0.00 H new ATOM 0 HA GLN A 6 0.582 -3.626 1.892 1.00 0.00 H new ATOM 0 HB2 GLN A 6 3.144 -2.724 0.585 1.00 0.00 H new ATOM 0 HB3 GLN A 6 2.915 -3.091 2.283 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.423 -5.449 1.769 1.00 0.00 H new ATOM 0 HG3 GLN A 6 2.437 -5.121 0.047 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.554 -3.908 -0.752 1.00 0.00 H new ATOM 0 HE22 GLN A 6 6.072 -4.584 -0.152 1.00 0.00 H new HETATM 87 N DSN A 7 1.082 -0.939 2.454 1.00 0.00 N HETATM 88 CA DSN A 7 0.953 0.482 2.624 1.00 0.00 C HETATM 89 C DSN A 7 -0.478 0.804 2.923 1.00 0.00 C HETATM 90 O DSN A 7 -1.359 -0.042 2.780 1.00 0.00 O HETATM 91 CB DSN A 7 1.943 1.065 3.649 1.00 0.00 C HETATM 92 OG DSN A 7 3.256 0.631 3.313 1.00 0.00 O HETATM 0 HG DSN A 7 3.551 1.083 2.495 1.00 0.00 H new HETATM 0 HB3 DSN A 7 1.893 2.154 3.646 1.00 0.00 H new HETATM 0 HB2 DSN A 7 1.682 0.737 4.655 1.00 0.00 H new HETATM 0 HA DSN A 7 1.231 0.975 1.692 1.00 0.00 H new ATOM 98 N THR A 8 -0.772 2.080 3.247 1.00 0.00 N ATOM 99 CA THR A 8 -2.104 2.602 3.285 1.00 0.00 C ATOM 100 C THR A 8 -2.308 3.158 1.912 1.00 0.00 C ATOM 101 O THR A 8 -2.260 4.365 1.682 1.00 0.00 O ATOM 102 CB THR A 8 -2.219 3.669 4.343 1.00 0.00 C ATOM 103 OG1 THR A 8 -1.110 4.566 4.274 1.00 0.00 O ATOM 104 CG2 THR A 8 -2.189 2.920 5.682 1.00 0.00 C ATOM 0 H THR A 8 -0.059 2.768 3.490 1.00 0.00 H new ATOM 0 HA THR A 8 -2.855 1.854 3.539 1.00 0.00 H new ATOM 0 HB THR A 8 -3.126 4.260 4.216 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.050 4.943 3.371 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.269 3.635 6.501 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.025 2.222 5.727 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.252 2.370 5.770 1.00 0.00 H new TER 112 THR A 8