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 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.309 X(o=-0.31,f=-0.45) USER MOD Single : A 7 DSN OG : rot 70:sc= 1.29 USER MOD Single : A 8 THR OG1 : rot 56:sc= 0.193 USER MOD ----------------------------------------------------------------- HETATM 1 N BAL A 1 -2.482 2.121 0.962 1.00 0.00 N HETATM 2 CB BAL A 1 -2.541 2.154 -0.467 1.00 0.00 C HETATM 3 CA BAL A 1 -1.462 1.228 -1.079 1.00 0.00 C HETATM 4 C BAL A 1 -0.151 1.914 -1.347 1.00 0.00 C HETATM 5 O BAL A 1 0.360 1.877 -2.467 1.00 0.00 O HETATM 0 HB3 BAL A 1 -2.394 3.175 -0.819 1.00 0.00 H new HETATM 0 HB2 BAL A 1 -3.530 1.841 -0.803 1.00 0.00 H new HETATM 0 HA2 BAL A 1 -1.291 0.390 -0.403 1.00 0.00 H new HETATM 0 HA1 BAL A 1 -1.841 0.812 -2.013 1.00 0.00 H new ATOM 11 N ASP A 2 0.485 2.513 -0.320 1.00 0.00 N ATOM 12 CA ASP A 2 1.819 3.060 -0.433 1.00 0.00 C ATOM 13 C ASP A 2 2.783 1.901 -0.279 1.00 0.00 C ATOM 14 O ASP A 2 3.323 1.655 0.798 1.00 0.00 O ATOM 15 CB ASP A 2 2.098 4.147 0.643 1.00 0.00 C ATOM 16 CG ASP A 2 3.398 4.925 0.394 1.00 0.00 C ATOM 17 OD1 ASP A 2 3.804 5.688 1.311 1.00 0.00 O ATOM 18 OD2 ASP A 2 3.993 4.781 -0.709 1.00 0.00 O ATOM 0 H ASP A 2 0.072 2.623 0.606 1.00 0.00 H new ATOM 0 HA ASP A 2 1.937 3.552 -1.399 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.263 4.847 0.668 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.147 3.674 1.624 1.00 0.00 H new HETATM 24 N DTY A 3 2.978 1.137 -1.371 1.00 0.00 N HETATM 25 CA DTY A 3 3.695 -0.115 -1.355 1.00 0.00 C HETATM 26 C DTY A 3 2.940 -1.062 -2.249 1.00 0.00 C HETATM 27 O DTY A 3 3.387 -2.180 -2.502 1.00 0.00 O HETATM 28 CB DTY A 3 5.136 -0.001 -1.919 1.00 0.00 C HETATM 29 CG DTY A 3 5.957 0.897 -1.034 1.00 0.00 C HETATM 30 CD1 DTY A 3 6.455 0.420 0.191 1.00 0.00 C HETATM 31 CD2 DTY A 3 6.188 2.238 -1.385 1.00 0.00 C HETATM 32 CE1 DTY A 3 7.153 1.270 1.057 1.00 0.00 C HETATM 33 CE2 DTY A 3 6.882 3.093 -0.519 1.00 0.00 C HETATM 34 CZ DTY A 3 7.359 2.611 0.707 1.00 0.00 C HETATM 35 OH DTY A 3 8.035 3.467 1.604 1.00 0.00 O HETATM 0 HH DTY A 3 8.099 4.364 1.215 1.00 0.00 H new HETATM 0 HE2 DTY A 3 7.051 4.133 -0.799 1.00 0.00 H new HETATM 0 HE1 DTY A 3 7.536 0.889 2.003 1.00 0.00 H new HETATM 0 HD2 DTY A 3 5.824 2.616 -2.340 1.00 0.00 H new HETATM 0 HD1 DTY A 3 6.296 -0.622 0.469 1.00 0.00 H new HETATM 0 HB3 DTY A 3 5.594 -0.989 -1.976 1.00 0.00 H new HETATM 0 HB2 DTY A 3 5.110 0.397 -2.933 1.00 0.00 H new HETATM 0 HA DTY A 3 3.770 -0.449 -0.320 1.00 0.00 H new HETATM 0 H DTY A 3 2.129 1.231 -1.928 1.00 0.00 H new HETATM 45 N DSG A 4 1.762 -0.642 -2.762 1.00 0.00 N HETATM 46 CA DSG A 4 1.063 -1.298 -3.838 1.00 0.00 C HETATM 47 C DSG A 4 0.016 -2.122 -3.171 1.00 0.00 C HETATM 48 O DSG A 4 -1.141 -1.721 -3.057 1.00 0.00 O HETATM 49 CB DSG A 4 0.351 -0.335 -4.825 1.00 0.00 C HETATM 50 CG DSG A 4 1.382 0.555 -5.528 1.00 0.00 C HETATM 51 OD1 DSG A 4 1.949 0.179 -6.559 1.00 0.00 O HETATM 52 ND2 DSG A 4 1.625 1.770 -4.954 1.00 0.00 N HETATM 0 HD22 DSG A 4 2.301 2.407 -5.375 1.00 0.00 H new HETATM 0 HD21 DSG A 4 1.131 2.040 -4.104 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -0.210 -0.908 -5.563 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -0.368 0.283 -4.287 1.00 0.00 H new HETATM 0 HA DSG A 4 1.785 -1.856 -4.434 1.00 0.00 H new ATOM 59 N SER A 5 0.437 -3.294 -2.679 1.00 0.00 N ATOM 60 CA SER A 5 -0.436 -4.266 -2.065 1.00 0.00 C ATOM 61 C SER A 5 -0.212 -4.230 -0.583 1.00 0.00 C ATOM 62 O SER A 5 -0.734 -5.057 0.165 1.00 0.00 O ATOM 63 CB SER A 5 -0.115 -5.697 -2.545 1.00 0.00 C ATOM 64 OG SER A 5 -0.075 -5.742 -3.968 1.00 0.00 O ATOM 0 H SER A 5 1.414 -3.586 -2.704 1.00 0.00 H new ATOM 0 HA SER A 5 -1.463 -4.020 -2.334 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.843 -6.019 -2.137 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.869 -6.391 -2.173 1.00 0.00 H new ATOM 0 HG SER A 5 0.131 -6.654 -4.261 1.00 0.00 H new ATOM 70 N GLN A 6 0.596 -3.259 -0.126 1.00 0.00 N ATOM 71 CA GLN A 6 0.959 -3.074 1.239 1.00 0.00 C ATOM 72 C GLN A 6 0.884 -1.588 1.267 1.00 0.00 C ATOM 73 O GLN A 6 0.788 -0.974 0.203 1.00 0.00 O ATOM 74 CB GLN A 6 2.422 -3.458 1.590 1.00 0.00 C ATOM 75 CG GLN A 6 2.750 -4.966 1.526 1.00 0.00 C ATOM 76 CD GLN A 6 2.834 -5.538 0.103 1.00 0.00 C ATOM 77 OE1 GLN A 6 2.283 -6.611 -0.162 1.00 0.00 O ATOM 78 NE2 GLN A 6 3.552 -4.840 -0.821 1.00 0.00 N ATOM 0 H GLN A 6 1.018 -2.566 -0.745 1.00 0.00 H new ATOM 0 HA GLN A 6 0.350 -3.668 1.921 1.00 0.00 H new ATOM 0 HB2 GLN A 6 3.090 -2.930 0.910 1.00 0.00 H new ATOM 0 HB3 GLN A 6 2.642 -3.099 2.595 1.00 0.00 H new ATOM 0 HG2 GLN A 6 3.700 -5.140 2.031 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.989 -5.515 2.081 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.993 -3.957 -0.564 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.649 -5.201 -1.770 1.00 0.00 H new HETATM 87 N DSN A 7 0.962 -0.978 2.463 1.00 0.00 N HETATM 88 CA DSN A 7 0.973 0.451 2.582 1.00 0.00 C HETATM 89 C DSN A 7 -0.408 0.908 2.908 1.00 0.00 C HETATM 90 O DSN A 7 -1.345 0.117 2.951 1.00 0.00 O HETATM 91 CB DSN A 7 2.035 0.958 3.573 1.00 0.00 C HETATM 92 OG DSN A 7 3.303 0.479 3.135 1.00 0.00 O HETATM 0 HG DSN A 7 3.558 0.937 2.307 1.00 0.00 H new HETATM 0 HB3 DSN A 7 2.031 2.047 3.613 1.00 0.00 H new HETATM 0 HB2 DSN A 7 1.819 0.601 4.580 1.00 0.00 H new HETATM 0 HA DSN A 7 1.271 0.891 1.630 1.00 0.00 H new ATOM 98 N THR A 8 -0.599 2.237 3.047 1.00 0.00 N ATOM 99 CA THR A 8 -1.892 2.848 3.147 1.00 0.00 C ATOM 100 C THR A 8 -2.247 3.187 1.734 1.00 0.00 C ATOM 101 O THR A 8 -2.218 4.345 1.318 1.00 0.00 O ATOM 102 CB THR A 8 -1.806 4.076 4.019 1.00 0.00 C ATOM 103 OG1 THR A 8 -0.681 4.877 3.660 1.00 0.00 O ATOM 104 CG2 THR A 8 -1.609 3.555 5.449 1.00 0.00 C ATOM 0 H THR A 8 0.170 2.906 3.091 1.00 0.00 H new ATOM 0 HA THR A 8 -2.646 2.206 3.603 1.00 0.00 H new ATOM 0 HB THR A 8 -2.699 4.691 3.913 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.734 5.107 2.709 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.538 4.398 6.137 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.456 2.929 5.728 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.692 2.968 5.499 1.00 0.00 H new TER 112 THR A 8