USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 103 hydrogens (95 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 2 DTY H2 : A 2 DTY N : A 1 CYS C :(H bumps) USER MOD NoAdj-H: A 3 DLY H2 : A 3 DLY N : A 2 DTY C :(H bumps) USER MOD NoAdj-H: A 4 DLE H2 : A 4 DLE N : A 3 DLY C :(H bumps) USER MOD NoAdj-H: A 4 DLE H : A 4 DLE N : A 3 DLY C :(H bumps) USER MOD NoAdj-H: A 5 DAL H : A 5 DAL N : A 4 DLE C :(H bumps) USER MOD NoAdj-H: A 6 DGL H : A 6 DGL N : A 5 DAL C :(H bumps) USER MOD NoAdj-H: A 8 DAS H2 : A 8 DAS N : A 7 GLY C :(H bumps) USER MOD NoAdj-H: A 9 DLY H2 : A 9 DLY N : A 8 DAS C :(H bumps) USER MOD NoAdj-H: A 10 DTY H2 : A 10 DTY N : A 9 DLY C :(H bumps) USER MOD NoAdj-H: A 11 DTY H2 : A 11 DTY N : A 10 DTY C :(H bumps) USER MOD NoAdj-H: A 12 DIL H2 : A 12 DIL N : A 11 DTY C :(H bumps) USER MOD NoAdj-H: A 13 DCY H2 : A 13 DCY N : A 12 DIL C :(H bumps) USER MOD NoAdj-H: A 13 DCY H : A 13 DCY N : A 12 DIL C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -112:sc= -0.801 (180deg=-4.35!) USER MOD Single : A 2 DTY OH : rot 180:sc= 0 USER MOD Single : A 6 DGL OE2 : rot 180:sc= 0 USER MOD Single : A 8 DAS OD2 : rot 165:sc= -6.9! USER MOD Single : A 10 DTY OH : rot 140:sc= -2.28 USER MOD Single : A 11 DTY OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.545 -7.404 4.101 1.00 0.00 N ATOM 2 CA CYS A 1 1.664 -6.579 3.679 1.00 0.00 C ATOM 3 C CYS A 1 1.244 -5.804 2.430 1.00 0.00 C ATOM 4 O CYS A 1 0.247 -6.139 1.792 1.00 0.00 O ATOM 5 CB CYS A 1 2.923 -7.414 3.437 1.00 0.00 C ATOM 6 SG CYS A 1 2.590 -8.695 2.172 1.00 0.00 S ATOM 0 H1 CYS A 1 0.174 -7.050 5.006 1.00 0.00 H new ATOM 0 H2 CYS A 1 -0.205 -7.367 3.381 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.863 -8.387 4.219 1.00 0.00 H new ATOM 0 HA CYS A 1 1.921 -5.877 4.472 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.739 -6.770 3.109 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.242 -7.884 4.367 1.00 0.00 H new HETATM 12 N DTY A 2 2.026 -4.781 2.116 1.00 0.00 N HETATM 13 CA DTY A 2 1.748 -3.954 0.954 1.00 0.00 C HETATM 14 C DTY A 2 2.728 -2.782 0.867 1.00 0.00 C HETATM 15 O DTY A 2 3.890 -2.912 1.245 1.00 0.00 O HETATM 16 CB DTY A 2 1.944 -4.860 -0.264 1.00 0.00 C HETATM 17 CG DTY A 2 3.405 -5.030 -0.682 1.00 0.00 C HETATM 18 CD1 DTY A 2 3.748 -4.998 -2.019 1.00 0.00 C HETATM 19 CD2 DTY A 2 4.380 -5.216 0.276 1.00 0.00 C HETATM 20 CE1 DTY A 2 5.124 -5.159 -2.413 1.00 0.00 C HETATM 21 CE2 DTY A 2 5.756 -5.377 -0.119 1.00 0.00 C HETATM 22 CZ DTY A 2 6.059 -5.340 -1.444 1.00 0.00 C HETATM 23 OH DTY A 2 7.359 -5.493 -1.817 1.00 0.00 O HETATM 0 HH DTY A 2 7.916 -5.612 -1.020 1.00 0.00 H new HETATM 0 HE2 DTY A 2 6.536 -5.525 0.627 1.00 0.00 H new HETATM 0 HE1 DTY A 2 5.409 -5.136 -3.465 1.00 0.00 H new HETATM 0 HD2 DTY A 2 4.109 -5.241 1.332 1.00 0.00 H new HETATM 0 HD1 DTY A 2 2.978 -4.851 -2.776 1.00 0.00 H new HETATM 0 HB3 DTY A 2 1.522 -5.841 -0.046 1.00 0.00 H new HETATM 0 HB2 DTY A 2 1.382 -4.451 -1.103 1.00 0.00 H new HETATM 0 HA DTY A 2 0.741 -3.540 1.010 1.00 0.00 H new HETATM 0 H DTY A 2 2.795 -4.540 2.742 1.00 0.00 H new HETATM 33 N DLY A 3 2.222 -1.665 0.366 1.00 0.00 N HETATM 34 CA DLY A 3 3.038 -0.471 0.225 1.00 0.00 C HETATM 35 C DLY A 3 2.167 0.680 -0.282 1.00 0.00 C HETATM 36 O DLY A 3 0.993 0.778 0.072 1.00 0.00 O HETATM 37 CB DLY A 3 3.765 -0.161 1.534 1.00 0.00 C HETATM 38 CG DLY A 3 4.031 1.339 1.671 1.00 0.00 C HETATM 39 CD DLY A 3 2.811 2.063 2.244 1.00 0.00 C HETATM 40 CE DLY A 3 2.853 2.082 3.774 1.00 0.00 C HETATM 41 NZ DLY A 3 4.145 2.624 4.251 1.00 0.00 N HETATM 0 HZ2 DLY A 3 4.327 2.701 5.252 1.00 0.00 H new HETATM 0 HZ1 DLY A 3 4.853 2.920 3.579 1.00 0.00 H new HETATM 0 HG3 DLY A 3 4.892 1.501 2.319 1.00 0.00 H new HETATM 0 HG2 DLY A 3 4.282 1.758 0.696 1.00 0.00 H new HETATM 0 HE3 DLY A 3 2.033 2.689 4.159 1.00 0.00 H new HETATM 0 HE2 DLY A 3 2.711 1.073 4.160 1.00 0.00 H new HETATM 0 HD3 DLY A 3 2.779 3.084 1.865 1.00 0.00 H new HETATM 0 HD2 DLY A 3 1.899 1.569 1.908 1.00 0.00 H new HETATM 0 HB3 DLY A 3 3.167 -0.506 2.377 1.00 0.00 H new HETATM 0 HB2 DLY A 3 4.708 -0.706 1.568 1.00 0.00 H new HETATM 0 HA DLY A 3 3.820 -0.630 -0.517 1.00 0.00 H new HETATM 0 H DLY A 3 1.229 -1.634 0.135 1.00 0.00 H new HETATM 54 N DLE A 4 2.775 1.522 -1.105 1.00 0.00 N HETATM 55 CA DLE A 4 2.069 2.662 -1.665 1.00 0.00 C HETATM 56 CB DLE A 4 1.738 2.416 -3.138 1.00 0.00 C HETATM 57 CG DLE A 4 1.661 0.951 -3.573 1.00 0.00 C HETATM 58 CD1 DLE A 4 0.712 0.161 -2.671 1.00 0.00 C HETATM 59 CD2 DLE A 4 3.054 0.323 -3.631 1.00 0.00 C HETATM 60 C DLE A 4 2.888 3.932 -1.423 1.00 0.00 C HETATM 61 O DLE A 4 4.110 3.873 -1.302 1.00 0.00 O HETATM 0 HD23 DLE A 4 3.669 0.868 -4.347 1.00 0.00 H new HETATM 0 HD22 DLE A 4 3.516 0.371 -2.645 1.00 0.00 H new HETATM 0 HD21 DLE A 4 2.971 -0.718 -3.943 1.00 0.00 H new HETATM 0 HD13 DLE A 4 1.070 0.202 -1.642 1.00 0.00 H new HETATM 0 HD12 DLE A 4 -0.287 0.594 -2.725 1.00 0.00 H new HETATM 0 HD11 DLE A 4 0.675 -0.877 -3.002 1.00 0.00 H new HETATM 0 HG DLE A 4 1.250 0.915 -4.582 1.00 0.00 H new HETATM 0 HB3 DLE A 4 0.782 2.891 -3.359 1.00 0.00 H new HETATM 0 HB2 DLE A 4 2.491 2.916 -3.747 1.00 0.00 H new HETATM 0 HA DLE A 4 1.110 2.800 -1.165 1.00 0.00 H new HETATM 73 N DAL A 5 2.180 5.050 -1.358 1.00 0.00 N HETATM 74 CA DAL A 5 2.826 6.332 -1.131 1.00 0.00 C HETATM 75 CB DAL A 5 3.739 6.235 0.092 1.00 0.00 C HETATM 76 C DAL A 5 1.757 7.416 -0.976 1.00 0.00 C HETATM 77 O DAL A 5 0.563 7.134 -1.069 1.00 0.00 O HETATM 0 HB3 DAL A 5 3.147 5.967 0.967 1.00 0.00 H new HETATM 0 HB2 DAL A 5 4.498 5.472 -0.080 1.00 0.00 H new HETATM 0 HB1 DAL A 5 4.223 7.197 0.262 1.00 0.00 H new HETATM 0 HA DAL A 5 3.450 6.603 -1.982 1.00 0.00 H new HETATM 0 H2 DAL A 5 1.533 4.936 -2.138 1.00 0.00 H new HETATM 83 N DGL A 6 2.225 8.634 -0.742 1.00 0.00 N HETATM 84 CA DGL A 6 1.324 9.761 -0.574 1.00 0.00 C HETATM 85 C DGL A 6 0.104 9.348 0.252 1.00 0.00 C HETATM 86 O DGL A 6 -0.982 9.151 -0.293 1.00 0.00 O HETATM 87 CB DGL A 6 2.045 10.947 0.070 1.00 0.00 C HETATM 88 CG DGL A 6 1.674 12.258 -0.626 1.00 0.00 C HETATM 89 CD DGL A 6 2.462 13.432 -0.040 1.00 0.00 C HETATM 90 OE1 DGL A 6 3.660 13.579 -0.327 1.00 0.00 O HETATM 91 OE2 DGL A 6 1.787 14.207 0.739 1.00 0.00 O HETATM 0 HG3 DGL A 6 1.876 12.177 -1.694 1.00 0.00 H new HETATM 0 HG2 DGL A 6 0.605 12.442 -0.517 1.00 0.00 H new HETATM 0 HE2 DGL A 6 2.367 14.925 1.068 1.00 0.00 H new HETATM 0 HB3 DGL A 6 1.784 11.006 1.127 1.00 0.00 H new HETATM 0 HB2 DGL A 6 3.123 10.795 0.016 1.00 0.00 H new HETATM 0 HA DGL A 6 0.981 10.077 -1.559 1.00 0.00 H new HETATM 0 H2 DGL A 6 3.089 8.747 -1.272 1.00 0.00 H new ATOM 99 N GLY A 7 0.323 9.226 1.553 1.00 0.00 N ATOM 100 CA GLY A 7 -0.745 8.840 2.458 1.00 0.00 C ATOM 101 C GLY A 7 -0.756 7.326 2.679 1.00 0.00 C ATOM 102 O GLY A 7 -0.884 6.860 3.810 1.00 0.00 O ATOM 0 H GLY A 7 1.225 9.388 2.002 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.619 9.350 3.413 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.705 9.159 2.051 1.00 0.00 H new HETATM 106 N DAS A 8 -0.619 6.599 1.579 1.00 0.00 N HETATM 107 CA DAS A 8 -0.610 5.147 1.638 1.00 0.00 C HETATM 108 C DAS A 8 -0.909 4.583 0.248 1.00 0.00 C HETATM 109 O DAS A 8 -0.624 5.225 -0.761 1.00 0.00 O HETATM 110 CB DAS A 8 0.757 4.621 2.078 1.00 0.00 C HETATM 111 CG DAS A 8 1.727 5.688 2.588 1.00 0.00 C HETATM 112 OD1 DAS A 8 2.325 5.547 3.665 1.00 0.00 O HETATM 113 OD2 DAS A 8 1.861 6.715 1.818 1.00 0.00 O HETATM 0 HD2 DAS A 8 2.296 7.441 2.313 1.00 0.00 H new HETATM 0 HB3 DAS A 8 0.609 3.881 2.864 1.00 0.00 H new HETATM 0 HB2 DAS A 8 1.219 4.104 1.237 1.00 0.00 H new HETATM 0 HA DAS A 8 -1.365 4.835 2.360 1.00 0.00 H new HETATM 0 H DAS A 8 -0.807 7.072 0.695 1.00 0.00 H new HETATM 119 N DLY A 9 -1.481 3.387 0.240 1.00 0.00 N HETATM 120 CA DLY A 9 -1.822 2.729 -1.010 1.00 0.00 C HETATM 121 C DLY A 9 -2.666 1.488 -0.715 1.00 0.00 C HETATM 122 O DLY A 9 -3.893 1.562 -0.676 1.00 0.00 O HETATM 123 CB DLY A 9 -2.492 3.715 -1.969 1.00 0.00 C HETATM 124 CG DLY A 9 -1.705 3.828 -3.277 1.00 0.00 C HETATM 125 CD DLY A 9 -1.621 2.475 -3.985 1.00 0.00 C HETATM 126 CE DLY A 9 -3.015 1.886 -4.211 1.00 0.00 C HETATM 127 NZ DLY A 9 -3.950 2.934 -4.677 1.00 0.00 N HETATM 0 HZ2 DLY A 9 -4.923 2.699 -4.873 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 -3.622 3.892 -4.802 1.00 0.00 H new HETATM 0 HG3 DLY A 9 -2.184 4.556 -3.932 1.00 0.00 H new HETATM 0 HG2 DLY A 9 -0.700 4.197 -3.070 1.00 0.00 H new HETATM 0 HE3 DLY A 9 -2.962 1.084 -4.947 1.00 0.00 H new HETATM 0 HE2 DLY A 9 -3.385 1.446 -3.285 1.00 0.00 H new HETATM 0 HD3 DLY A 9 -1.113 2.592 -4.942 1.00 0.00 H new HETATM 0 HD2 DLY A 9 -1.023 1.785 -3.389 1.00 0.00 H new HETATM 0 HB3 DLY A 9 -3.510 3.388 -2.180 1.00 0.00 H new HETATM 0 HB2 DLY A 9 -2.563 4.695 -1.497 1.00 0.00 H new HETATM 0 HA DLY A 9 -0.921 2.388 -1.519 1.00 0.00 H new HETATM 0 H DLY A 9 -1.805 2.999 1.126 1.00 0.00 H new HETATM 140 N DTY A 10 -1.975 0.376 -0.512 1.00 0.00 N HETATM 141 CA DTY A 10 -2.646 -0.880 -0.221 1.00 0.00 C HETATM 142 C DTY A 10 -1.663 -2.051 -0.266 1.00 0.00 C HETATM 143 O DTY A 10 -0.584 -1.982 0.322 1.00 0.00 O HETATM 144 CB DTY A 10 -3.195 -0.745 1.201 1.00 0.00 C HETATM 145 CG DTY A 10 -2.368 0.173 2.102 1.00 0.00 C HETATM 146 CD1 DTY A 10 -2.831 1.435 2.414 1.00 0.00 C HETATM 147 CD2 DTY A 10 -1.158 -0.261 2.605 1.00 0.00 C HETATM 148 CE1 DTY A 10 -2.053 2.300 3.263 1.00 0.00 C HETATM 149 CE2 DTY A 10 -0.379 0.604 3.454 1.00 0.00 C HETATM 150 CZ DTY A 10 -0.865 1.841 3.741 1.00 0.00 C HETATM 151 OH DTY A 10 -0.130 2.657 4.543 1.00 0.00 O HETATM 0 HH DTY A 10 0.264 2.132 5.271 1.00 0.00 H new HETATM 0 HE2 DTY A 10 0.578 0.274 3.857 1.00 0.00 H new HETATM 0 HE1 DTY A 10 -2.408 3.299 3.517 1.00 0.00 H new HETATM 0 HD2 DTY A 10 -0.792 -1.258 2.360 1.00 0.00 H new HETATM 0 HD1 DTY A 10 -3.787 1.778 2.017 1.00 0.00 H new HETATM 0 HB3 DTY A 10 -4.215 -0.365 1.151 1.00 0.00 H new HETATM 0 HB2 DTY A 10 -3.245 -1.734 1.656 1.00 0.00 H new HETATM 0 HA DTY A 10 -3.428 -1.076 -0.955 1.00 0.00 H new HETATM 0 H DTY A 10 -0.974 0.386 -0.710 1.00 0.00 H new HETATM 161 N DTY A 11 -2.069 -3.097 -0.970 1.00 0.00 N HETATM 162 CA DTY A 11 -1.237 -4.281 -1.099 1.00 0.00 C HETATM 163 C DTY A 11 -2.040 -5.550 -0.806 1.00 0.00 C HETATM 164 O DTY A 11 -2.611 -6.151 -1.715 1.00 0.00 O HETATM 165 CB DTY A 11 -0.770 -4.311 -2.555 1.00 0.00 C HETATM 166 CG DTY A 11 -1.654 -3.505 -3.509 1.00 0.00 C HETATM 167 CD1 DTY A 11 -1.115 -2.461 -4.233 1.00 0.00 C HETATM 168 CD2 DTY A 11 -2.991 -3.822 -3.645 1.00 0.00 C HETATM 169 CE1 DTY A 11 -1.948 -1.702 -5.130 1.00 0.00 C HETATM 170 CE2 DTY A 11 -3.823 -3.064 -4.542 1.00 0.00 C HETATM 171 CZ DTY A 11 -3.260 -2.041 -5.241 1.00 0.00 C HETATM 172 OH DTY A 11 -4.047 -1.324 -6.089 1.00 0.00 O HETATM 0 HH DTY A 11 -4.960 -1.679 -6.067 1.00 0.00 H new HETATM 0 HE2 DTY A 11 -4.880 -3.304 -4.659 1.00 0.00 H new HETATM 0 HE1 DTY A 11 -1.536 -0.874 -5.707 1.00 0.00 H new HETATM 0 HD2 DTY A 11 -3.416 -4.647 -3.073 1.00 0.00 H new HETATM 0 HD1 DTY A 11 -0.059 -2.211 -4.126 1.00 0.00 H new HETATM 0 HB3 DTY A 11 0.248 -3.926 -2.607 1.00 0.00 H new HETATM 0 HB2 DTY A 11 -0.737 -5.346 -2.894 1.00 0.00 H new HETATM 0 HA DTY A 11 -0.406 -4.245 -0.394 1.00 0.00 H new HETATM 0 H DTY A 11 -3.052 -3.190 -0.713 1.00 0.00 H new HETATM 182 N DIL A 12 -2.058 -5.920 0.466 1.00 0.00 N HETATM 183 CA DIL A 12 -2.781 -7.108 0.889 1.00 0.00 C HETATM 184 C DIL A 12 -1.987 -7.818 1.988 1.00 0.00 C HETATM 185 O DIL A 12 -1.547 -7.187 2.947 1.00 0.00 O HETATM 186 CB DIL A 12 -4.211 -6.746 1.300 1.00 0.00 C HETATM 187 CG1 DIL A 12 -4.292 -5.296 1.780 1.00 0.00 C HETATM 188 CG2 DIL A 12 -5.195 -7.031 0.164 1.00 0.00 C HETATM 189 CD1 DIL A 12 -4.319 -4.326 0.596 1.00 0.00 C HETATM 0 HG23 DIL A 12 -4.922 -6.440 -0.710 1.00 0.00 H new HETATM 0 HG22 DIL A 12 -5.161 -8.091 -0.089 1.00 0.00 H new HETATM 0 HG21 DIL A 12 -6.204 -6.766 0.481 1.00 0.00 H new HETATM 0 HG13 DIL A 12 -5.187 -5.160 2.387 1.00 0.00 H new HETATM 0 HG12 DIL A 12 -3.437 -5.072 2.418 1.00 0.00 H new HETATM 0 HD13 DIL A 12 -3.411 -4.448 0.005 1.00 0.00 H new HETATM 0 HD12 DIL A 12 -5.188 -4.536 -0.027 1.00 0.00 H new HETATM 0 HD11 DIL A 12 -4.377 -3.302 0.966 1.00 0.00 H new HETATM 0 HB DIL A 12 -4.497 -7.379 2.140 1.00 0.00 H new HETATM 0 HA DIL A 12 -2.879 -7.810 0.061 1.00 0.00 H new HETATM 0 H DIL A 12 -1.165 -5.685 0.900 1.00 0.00 H new HETATM 201 N DCY A 13 -1.830 -9.122 1.810 1.00 0.00 N HETATM 202 CA DCY A 13 -1.098 -9.925 2.774 1.00 0.00 C HETATM 203 C DCY A 13 -2.066 -10.935 3.393 1.00 0.00 C HETATM 204 O DCY A 13 -3.103 -10.554 3.933 1.00 0.00 O HETATM 205 CB DCY A 13 0.112 -10.612 2.135 1.00 0.00 C HETATM 206 SG DCY A 13 1.224 -9.361 1.396 1.00 0.00 S HETATM 0 HB3 DCY A 13 0.650 -11.191 2.886 1.00 0.00 H new HETATM 0 HB2 DCY A 13 -0.220 -11.313 1.369 1.00 0.00 H new HETATM 0 HA DCY A 13 -0.697 -9.281 3.557 1.00 0.00 H new TER 212 DCY A 13