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 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.0229 X(o=-0.023,f=-0.37) USER MOD Single : A 7 DSN OG : rot -164:sc= 1.21 USER MOD Single : A 8 THR OG1 : rot -91:sc= 0.0793 USER MOD ----------------------------------------------------------------- HETATM 1 N BAL A 1 0.155 1.545 3.024 1.00 0.00 N HETATM 2 CB BAL A 1 1.579 1.359 3.122 1.00 0.00 C HETATM 3 CA BAL A 1 2.424 2.510 2.504 1.00 0.00 C HETATM 4 C BAL A 1 2.505 2.485 1.000 1.00 0.00 C HETATM 5 O BAL A 1 3.602 2.553 0.449 1.00 0.00 O HETATM 0 HB3 BAL A 1 1.845 0.424 2.629 1.00 0.00 H new HETATM 0 HB2 BAL A 1 1.847 1.252 4.173 1.00 0.00 H new HETATM 0 HA2 BAL A 1 2.000 3.464 2.817 1.00 0.00 H new HETATM 0 HA1 BAL A 1 3.434 2.462 2.911 1.00 0.00 H new ATOM 11 N ASP A 2 1.342 2.431 0.307 1.00 0.00 N ATOM 12 CA ASP A 2 1.190 2.449 -1.123 1.00 0.00 C ATOM 13 C ASP A 2 1.867 1.244 -1.726 1.00 0.00 C ATOM 14 O ASP A 2 1.889 0.158 -1.145 1.00 0.00 O ATOM 15 CB ASP A 2 1.579 3.824 -1.735 1.00 0.00 C ATOM 16 CG ASP A 2 0.996 4.036 -3.136 1.00 0.00 C ATOM 17 OD1 ASP A 2 1.798 4.140 -4.102 1.00 0.00 O ATOM 18 OD2 ASP A 2 -0.258 4.081 -3.257 1.00 0.00 O ATOM 0 H ASP A 2 0.443 2.370 0.785 1.00 0.00 H new ATOM 0 HA ASP A 2 0.136 2.354 -1.386 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.231 4.621 -1.077 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.665 3.901 -1.783 1.00 0.00 H new HETATM 24 N DTY A 3 2.415 1.373 -2.946 1.00 0.00 N HETATM 25 CA DTY A 3 3.300 0.385 -3.512 1.00 0.00 C HETATM 26 C DTY A 3 2.520 -0.649 -4.272 1.00 0.00 C HETATM 27 O DTY A 3 2.928 -1.129 -5.326 1.00 0.00 O HETATM 28 CB DTY A 3 4.390 1.002 -4.423 1.00 0.00 C HETATM 29 CG DTY A 3 5.152 2.024 -3.619 1.00 0.00 C HETATM 30 CD1 DTY A 3 5.875 1.627 -2.480 1.00 0.00 C HETATM 31 CD2 DTY A 3 5.081 3.393 -3.932 1.00 0.00 C HETATM 32 CE1 DTY A 3 6.475 2.577 -1.647 1.00 0.00 C HETATM 33 CE2 DTY A 3 5.691 4.346 -3.107 1.00 0.00 C HETATM 34 CZ DTY A 3 6.380 3.939 -1.956 1.00 0.00 C HETATM 35 OH DTY A 3 6.945 4.900 -1.091 1.00 0.00 O HETATM 0 HH DTY A 3 6.791 5.797 -1.454 1.00 0.00 H new HETATM 0 HE2 DTY A 3 5.630 5.405 -3.360 1.00 0.00 H new HETATM 0 HE1 DTY A 3 7.017 2.257 -0.757 1.00 0.00 H new HETATM 0 HD2 DTY A 3 4.546 3.715 -4.825 1.00 0.00 H new HETATM 0 HD1 DTY A 3 5.969 0.567 -2.244 1.00 0.00 H new HETATM 0 HB3 DTY A 3 5.063 0.227 -4.789 1.00 0.00 H new HETATM 0 HB2 DTY A 3 3.936 1.468 -5.297 1.00 0.00 H new HETATM 0 HA DTY A 3 3.813 -0.087 -2.674 1.00 0.00 H new HETATM 45 N DSG A 4 1.384 -1.055 -3.675 1.00 0.00 N HETATM 46 CA DSG A 4 0.730 -2.310 -3.943 1.00 0.00 C HETATM 47 C DSG A 4 1.229 -3.257 -2.900 1.00 0.00 C HETATM 48 O DSG A 4 1.105 -4.471 -3.036 1.00 0.00 O HETATM 49 CB DSG A 4 -0.813 -2.283 -3.787 1.00 0.00 C HETATM 50 CG DSG A 4 -1.467 -1.289 -4.749 1.00 0.00 C HETATM 51 OD1 DSG A 4 -2.099 -0.327 -4.288 1.00 0.00 O HETATM 52 ND2 DSG A 4 -1.335 -1.524 -6.085 1.00 0.00 N HETATM 0 HD22 DSG A 4 -1.756 -0.885 -6.759 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -0.815 -2.339 -6.411 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -1.214 -3.280 -3.968 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -1.070 -2.018 -2.761 1.00 0.00 H new HETATM 0 HA DSG A 4 0.947 -2.578 -4.977 1.00 0.00 H new ATOM 59 N SER A 5 1.794 -2.696 -1.811 1.00 0.00 N ATOM 60 CA SER A 5 2.276 -3.426 -0.681 1.00 0.00 C ATOM 61 C SER A 5 1.111 -3.576 0.249 1.00 0.00 C ATOM 62 O SER A 5 0.712 -4.684 0.606 1.00 0.00 O ATOM 63 CB SER A 5 3.419 -2.655 0.016 1.00 0.00 C ATOM 64 OG SER A 5 4.436 -2.330 -0.927 1.00 0.00 O ATOM 0 H SER A 5 1.919 -1.688 -1.717 1.00 0.00 H new ATOM 0 HA SER A 5 2.675 -4.395 -0.980 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.029 -1.744 0.471 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.838 -3.259 0.821 1.00 0.00 H new ATOM 0 HG SER A 5 5.155 -1.840 -0.477 1.00 0.00 H new ATOM 70 N GLN A 6 0.524 -2.437 0.655 1.00 0.00 N ATOM 71 CA GLN A 6 -0.694 -2.380 1.405 1.00 0.00 C ATOM 72 C GLN A 6 -1.115 -1.040 0.932 1.00 0.00 C ATOM 73 O GLN A 6 -0.231 -0.238 0.642 1.00 0.00 O ATOM 74 CB GLN A 6 -0.575 -2.275 2.955 1.00 0.00 C ATOM 75 CG GLN A 6 0.161 -3.436 3.650 1.00 0.00 C ATOM 76 CD GLN A 6 1.679 -3.229 3.578 1.00 0.00 C ATOM 77 OE1 GLN A 6 2.182 -2.149 3.909 1.00 0.00 O ATOM 78 NE2 GLN A 6 2.424 -4.284 3.143 1.00 0.00 N ATOM 0 H GLN A 6 0.914 -1.516 0.453 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.308 -3.269 1.260 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.061 -1.345 3.199 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.579 -2.203 3.374 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.154 -3.503 4.691 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.106 -4.380 3.175 1.00 0.00 H new ATOM 0 HE21 GLN A 6 1.967 -5.157 2.880 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.439 -4.201 3.080 1.00 0.00 H new HETATM 87 N DSN A 7 -2.427 -0.738 0.855 1.00 0.00 N HETATM 88 CA DSN A 7 -2.924 0.538 0.376 1.00 0.00 C HETATM 89 C DSN A 7 -2.366 1.684 1.190 1.00 0.00 C HETATM 90 O DSN A 7 -1.808 2.640 0.654 1.00 0.00 O HETATM 91 CB DSN A 7 -2.652 0.762 -1.135 1.00 0.00 C HETATM 92 OG DSN A 7 -3.111 -0.358 -1.887 1.00 0.00 O HETATM 0 HG DSN A 7 -2.722 -0.330 -2.786 1.00 0.00 H new HETATM 0 HB3 DSN A 7 -3.156 1.668 -1.473 1.00 0.00 H new HETATM 0 HB2 DSN A 7 -1.585 0.910 -1.302 1.00 0.00 H new HETATM 0 HA DSN A 7 -4.006 0.510 0.505 1.00 0.00 H new ATOM 98 N THR A 8 -2.452 1.573 2.534 1.00 0.00 N ATOM 99 CA THR A 8 -2.017 2.566 3.479 1.00 0.00 C ATOM 100 C THR A 8 -0.541 2.433 3.768 1.00 0.00 C ATOM 101 O THR A 8 -0.012 3.126 4.636 1.00 0.00 O ATOM 102 CB THR A 8 -2.812 2.401 4.763 1.00 0.00 C ATOM 103 OG1 THR A 8 -3.032 1.015 5.040 1.00 0.00 O ATOM 104 CG2 THR A 8 -4.177 3.083 4.547 1.00 0.00 C ATOM 0 H THR A 8 -2.846 0.747 2.985 1.00 0.00 H new ATOM 0 HA THR A 8 -2.186 3.556 3.056 1.00 0.00 H new ATOM 0 HB THR A 8 -2.267 2.842 5.598 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.878 0.731 4.635 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.779 2.986 5.450 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.025 4.139 4.324 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.694 2.607 3.713 1.00 0.00 H new TER 112 THR A 8