USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, 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 12 DIL H : 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+ 164:sc= -2.21! (180deg=-2.77!) 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= -6.33! USER MOD Single : A 10 DTY OH : rot 148:sc= -1.9! USER MOD Single : A 11 DTY OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.565 -4.272 2.164 1.00 0.00 N ATOM 2 CA CYS A 1 -0.306 -3.791 2.707 1.00 0.00 C ATOM 3 C CYS A 1 0.820 -4.234 1.772 1.00 0.00 C ATOM 4 O CYS A 1 0.990 -5.426 1.520 1.00 0.00 O ATOM 5 CB CYS A 1 -0.085 -4.280 4.140 1.00 0.00 C ATOM 6 SG CYS A 1 0.371 -6.052 4.133 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.300 -4.225 2.898 1.00 0.00 H new ATOM 0 H2 CYS A 1 -1.844 -3.679 1.357 1.00 0.00 H new ATOM 0 H3 CYS A 1 -1.453 -5.257 1.848 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.323 -2.703 2.763 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.703 -3.695 4.615 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -0.991 -4.131 4.728 1.00 0.00 H new HETATM 12 N DTY A 2 1.562 -3.250 1.283 1.00 0.00 N HETATM 13 CA DTY A 2 2.668 -3.523 0.382 1.00 0.00 C HETATM 14 C DTY A 2 3.473 -2.253 0.102 1.00 0.00 C HETATM 15 O DTY A 2 4.668 -2.322 -0.184 1.00 0.00 O HETATM 16 CB DTY A 2 3.563 -4.532 1.105 1.00 0.00 C HETATM 17 CG DTY A 2 3.342 -5.983 0.672 1.00 0.00 C HETATM 18 CD1 DTY A 2 3.390 -6.997 1.607 1.00 0.00 C HETATM 19 CD2 DTY A 2 3.097 -6.276 -0.654 1.00 0.00 C HETATM 20 CE1 DTY A 2 3.183 -8.362 1.199 1.00 0.00 C HETATM 21 CE2 DTY A 2 2.890 -7.642 -1.061 1.00 0.00 C HETATM 22 CZ DTY A 2 2.943 -8.618 -0.115 1.00 0.00 C HETATM 23 OH DTY A 2 2.747 -9.907 -0.500 1.00 0.00 O HETATM 0 HH DTY A 2 2.585 -9.939 -1.466 1.00 0.00 H new HETATM 0 HE2 DTY A 2 2.695 -7.888 -2.105 1.00 0.00 H new HETATM 0 HE1 DTY A 2 3.218 -9.172 1.927 1.00 0.00 H new HETATM 0 HD2 DTY A 2 3.060 -5.475 -1.392 1.00 0.00 H new HETATM 0 HD1 DTY A 2 3.585 -6.764 2.654 1.00 0.00 H new HETATM 0 HB3 DTY A 2 4.606 -4.267 0.931 1.00 0.00 H new HETATM 0 HB2 DTY A 2 3.388 -4.453 2.178 1.00 0.00 H new HETATM 0 HA DTY A 2 2.301 -3.900 -0.573 1.00 0.00 H new HETATM 0 H DTY A 2 1.413 -2.305 1.636 1.00 0.00 H new HETATM 33 N DLY A 3 2.788 -1.124 0.193 1.00 0.00 N HETATM 34 CA DLY A 3 3.425 0.160 -0.046 1.00 0.00 C HETATM 35 C DLY A 3 2.360 1.188 -0.436 1.00 0.00 C HETATM 36 O DLY A 3 1.220 1.107 0.017 1.00 0.00 O HETATM 37 CB DLY A 3 4.267 0.574 1.161 1.00 0.00 C HETATM 38 CG DLY A 3 3.875 -0.227 2.405 1.00 0.00 C HETATM 39 CD DLY A 3 2.457 0.124 2.859 1.00 0.00 C HETATM 40 CE DLY A 3 1.787 -1.072 3.538 1.00 0.00 C HETATM 41 NZ DLY A 3 1.856 -0.938 5.010 1.00 0.00 N HETATM 0 HZ2 DLY A 3 1.451 -1.659 5.607 1.00 0.00 H new HETATM 0 HZ1 DLY A 3 2.308 -0.125 5.427 1.00 0.00 H new HETATM 0 HG3 DLY A 3 3.938 -1.294 2.190 1.00 0.00 H new HETATM 0 HG2 DLY A 3 4.580 -0.022 3.211 1.00 0.00 H new HETATM 0 HE3 DLY A 3 0.746 -1.141 3.222 1.00 0.00 H new HETATM 0 HE2 DLY A 3 2.277 -1.995 3.228 1.00 0.00 H new HETATM 0 HD3 DLY A 3 2.491 0.967 3.549 1.00 0.00 H new HETATM 0 HD2 DLY A 3 1.864 0.439 2.000 1.00 0.00 H new HETATM 0 HB3 DLY A 3 5.323 0.419 0.942 1.00 0.00 H new HETATM 0 HB2 DLY A 3 4.135 1.639 1.353 1.00 0.00 H new HETATM 0 HA DLY A 3 4.122 0.090 -0.881 1.00 0.00 H new HETATM 0 H DLY A 3 1.778 -1.219 0.089 1.00 0.00 H new HETATM 54 N DLE A 4 2.772 2.131 -1.271 1.00 0.00 N HETATM 55 CA DLE A 4 1.867 3.173 -1.726 1.00 0.00 C HETATM 56 CB DLE A 4 1.217 2.776 -3.052 1.00 0.00 C HETATM 57 CG DLE A 4 1.179 1.278 -3.359 1.00 0.00 C HETATM 58 CD1 DLE A 4 2.589 0.727 -3.576 1.00 0.00 C HETATM 59 CD2 DLE A 4 0.259 0.985 -4.547 1.00 0.00 C HETATM 60 C DLE A 4 2.619 4.505 -1.784 1.00 0.00 C HETATM 61 O DLE A 4 3.833 4.528 -1.978 1.00 0.00 O HETATM 0 HD23 DLE A 4 -0.752 1.320 -4.315 1.00 0.00 H new HETATM 0 HD22 DLE A 4 0.623 1.513 -5.428 1.00 0.00 H new HETATM 0 HD21 DLE A 4 0.250 -0.087 -4.744 1.00 0.00 H new HETATM 0 HD13 DLE A 4 3.056 1.244 -4.414 1.00 0.00 H new HETATM 0 HD12 DLE A 4 3.184 0.884 -2.676 1.00 0.00 H new HETATM 0 HD11 DLE A 4 2.533 -0.340 -3.793 1.00 0.00 H new HETATM 0 HG DLE A 4 0.762 0.762 -2.494 1.00 0.00 H new HETATM 0 HB3 DLE A 4 0.195 3.154 -3.060 1.00 0.00 H new HETATM 0 HB2 DLE A 4 1.749 3.279 -3.859 1.00 0.00 H new HETATM 0 HA DLE A 4 1.046 3.300 -1.021 1.00 0.00 H new HETATM 73 N DAL A 5 1.865 5.581 -1.611 1.00 0.00 N HETATM 74 CA DAL A 5 2.445 6.913 -1.642 1.00 0.00 C HETATM 75 CB DAL A 5 3.715 6.937 -0.786 1.00 0.00 C HETATM 76 C DAL A 5 1.404 7.929 -1.168 1.00 0.00 C HETATM 77 O DAL A 5 0.230 7.595 -1.017 1.00 0.00 O HETATM 0 HB3 DAL A 5 3.466 6.673 0.242 1.00 0.00 H new HETATM 0 HB2 DAL A 5 4.434 6.219 -1.181 1.00 0.00 H new HETATM 0 HB1 DAL A 5 4.150 7.936 -0.809 1.00 0.00 H new HETATM 0 HA DAL A 5 2.731 7.184 -2.658 1.00 0.00 H new HETATM 0 H2 DAL A 5 1.009 5.385 -2.130 1.00 0.00 H new HETATM 83 N DGL A 6 1.872 9.148 -0.946 1.00 0.00 N HETATM 84 CA DGL A 6 0.995 10.215 -0.493 1.00 0.00 C HETATM 85 C DGL A 6 0.002 9.682 0.542 1.00 0.00 C HETATM 86 O DGL A 6 -1.170 9.474 0.232 1.00 0.00 O HETATM 87 CB DGL A 6 1.803 11.385 0.074 1.00 0.00 C HETATM 88 CG DGL A 6 1.253 12.723 -0.425 1.00 0.00 C HETATM 89 CD DGL A 6 2.123 13.886 0.057 1.00 0.00 C HETATM 90 OE1 DGL A 6 1.708 14.644 0.945 1.00 0.00 O HETATM 91 OE2 DGL A 6 3.270 13.988 -0.527 1.00 0.00 O HETATM 0 HG3 DGL A 6 1.213 12.721 -1.514 1.00 0.00 H new HETATM 0 HG2 DGL A 6 0.231 12.856 -0.069 1.00 0.00 H new HETATM 0 HE2 DGL A 6 3.757 14.756 -0.160 1.00 0.00 H new HETATM 0 HB3 DGL A 6 1.773 11.359 1.163 1.00 0.00 H new HETATM 0 HB2 DGL A 6 2.848 11.285 -0.218 1.00 0.00 H new HETATM 0 HA DGL A 6 0.433 10.586 -1.350 1.00 0.00 H new HETATM 0 H2 DGL A 6 2.594 9.341 -1.640 1.00 0.00 H new ATOM 99 N GLY A 7 0.507 9.477 1.749 1.00 0.00 N ATOM 100 CA GLY A 7 -0.321 8.973 2.831 1.00 0.00 C ATOM 101 C GLY A 7 -0.202 7.452 2.949 1.00 0.00 C ATOM 102 O GLY A 7 -0.054 6.921 4.050 1.00 0.00 O ATOM 0 H GLY A 7 1.480 9.651 2.002 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.022 9.439 3.770 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.361 9.248 2.656 1.00 0.00 H new HETATM 106 N DAS A 8 -0.271 6.794 1.801 1.00 0.00 N HETATM 107 CA DAS A 8 -0.173 5.345 1.763 1.00 0.00 C HETATM 108 C DAS A 8 -0.709 4.837 0.422 1.00 0.00 C HETATM 109 O DAS A 8 -0.653 5.547 -0.581 1.00 0.00 O HETATM 110 CB DAS A 8 1.281 4.888 1.894 1.00 0.00 C HETATM 111 CG DAS A 8 2.278 5.995 2.238 1.00 0.00 C HETATM 112 OD1 DAS A 8 3.046 5.887 3.206 1.00 0.00 O HETATM 113 OD2 DAS A 8 2.249 7.018 1.453 1.00 0.00 O HETATM 0 HD2 DAS A 8 2.730 7.764 1.869 1.00 0.00 H new HETATM 0 HB3 DAS A 8 1.336 4.118 2.664 1.00 0.00 H new HETATM 0 HB2 DAS A 8 1.586 4.424 0.956 1.00 0.00 H new HETATM 0 HA DAS A 8 -0.753 4.946 2.595 1.00 0.00 H new HETATM 0 H DAS A 8 -0.654 7.300 1.003 1.00 0.00 H new HETATM 119 N DLY A 9 -1.215 3.613 0.450 1.00 0.00 N HETATM 120 CA DLY A 9 -1.761 3.003 -0.750 1.00 0.00 C HETATM 121 C DLY A 9 -2.464 1.695 -0.379 1.00 0.00 C HETATM 122 O DLY A 9 -3.662 1.688 -0.101 1.00 0.00 O HETATM 123 CB DLY A 9 -2.658 3.993 -1.495 1.00 0.00 C HETATM 124 CG DLY A 9 -2.169 4.205 -2.929 1.00 0.00 C HETATM 125 CD DLY A 9 -2.187 2.891 -3.715 1.00 0.00 C HETATM 126 CE DLY A 9 -3.606 2.325 -3.802 1.00 0.00 C HETATM 127 NZ DLY A 9 -4.557 3.374 -4.237 1.00 0.00 N HETATM 0 HZ2 DLY A 9 -5.547 3.153 -4.343 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 -4.222 4.318 -4.430 1.00 0.00 H new HETATM 0 HG3 DLY A 9 -2.801 4.940 -3.428 1.00 0.00 H new HETATM 0 HG2 DLY A 9 -1.158 4.611 -2.916 1.00 0.00 H new HETATM 0 HE3 DLY A 9 -3.629 1.491 -4.504 1.00 0.00 H new HETATM 0 HE2 DLY A 9 -3.908 1.933 -2.831 1.00 0.00 H new HETATM 0 HD3 DLY A 9 -1.796 3.058 -4.719 1.00 0.00 H new HETATM 0 HD2 DLY A 9 -1.531 2.166 -3.234 1.00 0.00 H new HETATM 0 HB3 DLY A 9 -3.683 3.622 -1.508 1.00 0.00 H new HETATM 0 HB2 DLY A 9 -2.671 4.946 -0.967 1.00 0.00 H new HETATM 0 HA DLY A 9 -0.960 2.749 -1.445 1.00 0.00 H new HETATM 0 H DLY A 9 -1.337 3.157 1.354 1.00 0.00 H new HETATM 140 N DTY A 10 -1.689 0.621 -0.384 1.00 0.00 N HETATM 141 CA DTY A 10 -2.222 -0.688 -0.050 1.00 0.00 C HETATM 142 C DTY A 10 -1.155 -1.773 -0.213 1.00 0.00 C HETATM 143 O DTY A 10 -0.028 -1.616 0.257 1.00 0.00 O HETATM 144 CB DTY A 10 -2.636 -0.613 1.421 1.00 0.00 C HETATM 145 CG DTY A 10 -2.003 0.551 2.186 1.00 0.00 C HETATM 146 CD1 DTY A 10 -2.792 1.379 2.958 1.00 0.00 C HETATM 147 CD2 DTY A 10 -0.643 0.771 2.105 1.00 0.00 C HETATM 148 CE1 DTY A 10 -2.196 2.474 3.679 1.00 0.00 C HETATM 149 CE2 DTY A 10 -0.047 1.866 2.826 1.00 0.00 C HETATM 150 CZ DTY A 10 -0.853 2.663 3.577 1.00 0.00 C HETATM 151 OH DTY A 10 -0.290 3.698 4.258 1.00 0.00 O HETATM 0 HH DTY A 10 0.620 3.455 4.530 1.00 0.00 H new HETATM 0 HE2 DTY A 10 1.026 2.052 2.771 1.00 0.00 H new HETATM 0 HE1 DTY A 10 -2.807 3.136 4.292 1.00 0.00 H new HETATM 0 HD2 DTY A 10 -0.020 0.116 1.496 1.00 0.00 H new HETATM 0 HD1 DTY A 10 -3.866 1.204 3.022 1.00 0.00 H new HETATM 0 HB3 DTY A 10 -3.721 -0.525 1.479 1.00 0.00 H new HETATM 0 HB2 DTY A 10 -2.365 -1.548 1.912 1.00 0.00 H new HETATM 0 HA DTY A 10 -3.055 -0.941 -0.706 1.00 0.00 H new HETATM 0 H DTY A 10 -0.718 0.716 -0.680 1.00 0.00 H new HETATM 161 N DTY A 11 -1.547 -2.849 -0.878 1.00 0.00 N HETATM 162 CA DTY A 11 -0.638 -3.959 -1.108 1.00 0.00 C HETATM 163 C DTY A 11 -1.274 -5.285 -0.685 1.00 0.00 C HETATM 164 O DTY A 11 -2.494 -5.431 -0.719 1.00 0.00 O HETATM 165 CB DTY A 11 -0.382 -3.988 -2.616 1.00 0.00 C HETATM 166 CG DTY A 11 -1.501 -3.363 -3.451 1.00 0.00 C HETATM 167 CD1 DTY A 11 -1.290 -2.163 -4.099 1.00 0.00 C HETATM 168 CD2 DTY A 11 -2.722 -3.997 -3.554 1.00 0.00 C HETATM 169 CE1 DTY A 11 -2.344 -1.574 -4.884 1.00 0.00 C HETATM 170 CE2 DTY A 11 -3.776 -3.408 -4.338 1.00 0.00 C HETATM 171 CZ DTY A 11 -3.535 -2.225 -4.965 1.00 0.00 C HETATM 172 OH DTY A 11 -4.530 -1.669 -5.707 1.00 0.00 O HETATM 0 HH DTY A 11 -5.322 -2.245 -5.676 1.00 0.00 H new HETATM 0 HE2 DTY A 11 -4.745 -3.899 -4.427 1.00 0.00 H new HETATM 0 HE1 DTY A 11 -2.190 -0.627 -5.402 1.00 0.00 H new HETATM 0 HD2 DTY A 11 -2.889 -4.944 -3.041 1.00 0.00 H new HETATM 0 HD1 DTY A 11 -0.326 -1.661 -4.017 1.00 0.00 H new HETATM 0 HB3 DTY A 11 0.550 -3.463 -2.826 1.00 0.00 H new HETATM 0 HB2 DTY A 11 -0.243 -5.022 -2.930 1.00 0.00 H new HETATM 0 HA DTY A 11 0.278 -3.832 -0.531 1.00 0.00 H new HETATM 0 H DTY A 11 -2.471 -3.020 -0.482 1.00 0.00 H new HETATM 182 N DIL A 12 -0.416 -6.218 -0.296 1.00 0.00 N HETATM 183 CA DIL A 12 -0.879 -7.527 0.133 1.00 0.00 C HETATM 184 C DIL A 12 -1.656 -7.383 1.444 1.00 0.00 C HETATM 185 O DIL A 12 -2.480 -6.482 1.584 1.00 0.00 O HETATM 186 CB DIL A 12 -1.675 -8.206 -0.983 1.00 0.00 C HETATM 187 CG1 DIL A 12 -1.205 -7.730 -2.359 1.00 0.00 C HETATM 188 CG2 DIL A 12 -1.612 -9.730 -0.851 1.00 0.00 C HETATM 189 CD1 DIL A 12 0.323 -7.700 -2.437 1.00 0.00 C HETATM 0 HG23 DIL A 12 -0.574 -10.058 -0.912 1.00 0.00 H new HETATM 0 HG22 DIL A 12 -2.031 -10.030 0.110 1.00 0.00 H new HETATM 0 HG21 DIL A 12 -2.186 -10.189 -1.656 1.00 0.00 H new HETATM 0 HG13 DIL A 12 -1.599 -8.391 -3.131 1.00 0.00 H new HETATM 0 HG12 DIL A 12 -1.602 -6.735 -2.559 1.00 0.00 H new HETATM 0 HD13 DIL A 12 0.713 -7.019 -1.680 1.00 0.00 H new HETATM 0 HD12 DIL A 12 0.716 -8.701 -2.261 1.00 0.00 H new HETATM 0 HD11 DIL A 12 0.630 -7.358 -3.425 1.00 0.00 H new HETATM 0 HB DIL A 12 -2.721 -7.916 -0.882 1.00 0.00 H new HETATM 0 HA DIL A 12 -0.033 -8.184 0.334 1.00 0.00 H new HETATM 201 N DCY A 13 -1.367 -8.287 2.367 1.00 0.00 N HETATM 202 CA DCY A 13 -2.028 -8.273 3.661 1.00 0.00 C HETATM 203 C DCY A 13 -3.185 -9.272 3.620 1.00 0.00 C HETATM 204 O DCY A 13 -3.938 -9.397 4.585 1.00 0.00 O HETATM 205 CB DCY A 13 -1.052 -8.578 4.799 1.00 0.00 C HETATM 206 SG DCY A 13 -0.519 -7.021 5.601 1.00 0.00 S HETATM 0 HB3 DCY A 13 -1.527 -9.230 5.532 1.00 0.00 H new HETATM 0 HB2 DCY A 13 -0.185 -9.113 4.412 1.00 0.00 H new HETATM 0 HA DCY A 13 -2.417 -7.275 3.862 1.00 0.00 H new TER 212 DCY A 13