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+ -159:sc= 0.991 (180deg=0.724) 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= 0 USER MOD Single : A 10 DTY OH : rot 180:sc= -0.014 USER MOD Single : A 11 DTY OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.166 -6.179 3.667 1.00 0.00 N ATOM 2 CA CYS A 1 2.249 -6.251 2.701 1.00 0.00 C ATOM 3 C CYS A 1 1.850 -5.434 1.470 1.00 0.00 C ATOM 4 O CYS A 1 1.020 -5.870 0.674 1.00 0.00 O ATOM 5 CB CYS A 1 2.589 -7.698 2.341 1.00 0.00 C ATOM 6 SG CYS A 1 1.078 -8.583 1.813 1.00 0.00 S ATOM 0 H1 CYS A 1 1.530 -6.405 4.614 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.767 -5.219 3.670 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.425 -6.861 3.409 1.00 0.00 H new ATOM 0 HA CYS A 1 3.156 -5.831 3.135 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.330 -7.718 1.542 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.033 -8.200 3.200 1.00 0.00 H new HETATM 12 N DTY A 2 2.459 -4.264 1.353 1.00 0.00 N HETATM 13 CA DTY A 2 2.178 -3.382 0.233 1.00 0.00 C HETATM 14 C DTY A 2 2.970 -2.079 0.348 1.00 0.00 C HETATM 15 O DTY A 2 4.192 -2.077 0.210 1.00 0.00 O HETATM 16 CB DTY A 2 2.634 -4.134 -1.019 1.00 0.00 C HETATM 17 CG DTY A 2 4.150 -4.144 -1.221 1.00 0.00 C HETATM 18 CD1 DTY A 2 4.683 -3.876 -2.466 1.00 0.00 C HETATM 19 CD2 DTY A 2 4.986 -4.420 -0.159 1.00 0.00 C HETATM 20 CE1 DTY A 2 6.110 -3.885 -2.656 1.00 0.00 C HETATM 21 CE2 DTY A 2 6.413 -4.430 -0.348 1.00 0.00 C HETATM 22 CZ DTY A 2 6.905 -4.162 -1.587 1.00 0.00 C HETATM 23 OH DTY A 2 8.254 -4.171 -1.766 1.00 0.00 O HETATM 0 HH DTY A 2 8.695 -4.382 -0.917 1.00 0.00 H new HETATM 0 HE2 DTY A 2 7.084 -4.647 0.483 1.00 0.00 H new HETATM 0 HE1 DTY A 2 6.544 -3.675 -3.634 1.00 0.00 H new HETATM 0 HD2 DTY A 2 4.566 -4.631 0.824 1.00 0.00 H new HETATM 0 HD1 DTY A 2 4.023 -3.657 -3.306 1.00 0.00 H new HETATM 0 HB3 DTY A 2 2.279 -5.163 -0.962 1.00 0.00 H new HETATM 0 HB2 DTY A 2 2.164 -3.682 -1.893 1.00 0.00 H new HETATM 0 HA DTY A 2 1.119 -3.124 0.204 1.00 0.00 H new HETATM 0 H DTY A 2 3.114 -3.973 2.079 1.00 0.00 H new HETATM 33 N DLY A 3 2.241 -1.001 0.598 1.00 0.00 N HETATM 34 CA DLY A 3 2.860 0.306 0.734 1.00 0.00 C HETATM 35 C DLY A 3 2.063 1.330 -0.077 1.00 0.00 C HETATM 36 O DLY A 3 0.838 1.381 0.015 1.00 0.00 O HETATM 37 CB DLY A 3 3.014 0.676 2.210 1.00 0.00 C HETATM 38 CG DLY A 3 2.982 -0.572 3.095 1.00 0.00 C HETATM 39 CD DLY A 3 1.544 -0.965 3.438 1.00 0.00 C HETATM 40 CE DLY A 3 1.350 -2.478 3.336 1.00 0.00 C HETATM 41 NZ DLY A 3 2.596 -3.187 3.703 1.00 0.00 N HETATM 0 HZ2 DLY A 3 2.627 -4.206 3.685 1.00 0.00 H new HETATM 0 HZ1 DLY A 3 3.424 -2.656 3.974 1.00 0.00 H new HETATM 0 HG3 DLY A 3 3.476 -1.398 2.583 1.00 0.00 H new HETATM 0 HG2 DLY A 3 3.540 -0.386 4.012 1.00 0.00 H new HETATM 0 HE3 DLY A 3 0.539 -2.792 3.994 1.00 0.00 H new HETATM 0 HE2 DLY A 3 1.058 -2.745 2.320 1.00 0.00 H new HETATM 0 HD3 DLY A 3 1.303 -0.631 4.447 1.00 0.00 H new HETATM 0 HD2 DLY A 3 0.854 -0.460 2.762 1.00 0.00 H new HETATM 0 HB3 DLY A 3 3.954 1.208 2.359 1.00 0.00 H new HETATM 0 HB2 DLY A 3 2.214 1.355 2.504 1.00 0.00 H new HETATM 0 HA DLY A 3 3.871 0.292 0.326 1.00 0.00 H new HETATM 0 H DLY A 3 1.404 -1.112 0.025 1.00 0.00 H new HETATM 54 N DLE A 4 2.791 2.121 -0.851 1.00 0.00 N HETATM 55 CA DLE A 4 2.168 3.140 -1.678 1.00 0.00 C HETATM 56 CB DLE A 4 2.022 2.647 -3.118 1.00 0.00 C HETATM 57 CG DLE A 4 2.037 1.130 -3.313 1.00 0.00 C HETATM 58 CD1 DLE A 4 0.889 0.467 -2.547 1.00 0.00 C HETATM 59 CD2 DLE A 4 3.396 0.541 -2.930 1.00 0.00 C HETATM 60 C DLE A 4 2.956 4.445 -1.551 1.00 0.00 C HETATM 61 O DLE A 4 4.155 4.428 -1.275 1.00 0.00 O HETATM 0 HD23 DLE A 4 4.173 0.981 -3.556 1.00 0.00 H new HETATM 0 HD22 DLE A 4 3.606 0.760 -1.883 1.00 0.00 H new HETATM 0 HD21 DLE A 4 3.379 -0.539 -3.078 1.00 0.00 H new HETATM 0 HD13 DLE A 4 0.988 0.683 -1.483 1.00 0.00 H new HETATM 0 HD12 DLE A 4 -0.063 0.856 -2.909 1.00 0.00 H new HETATM 0 HD11 DLE A 4 0.923 -0.611 -2.703 1.00 0.00 H new HETATM 0 HG DLE A 4 1.882 0.921 -4.371 1.00 0.00 H new HETATM 0 HB3 DLE A 4 1.087 3.036 -3.521 1.00 0.00 H new HETATM 0 HB2 DLE A 4 2.828 3.078 -3.712 1.00 0.00 H new HETATM 0 HA DLE A 4 1.155 3.344 -1.332 1.00 0.00 H new HETATM 73 N DAL A 5 2.250 5.547 -1.758 1.00 0.00 N HETATM 74 CA DAL A 5 2.869 6.860 -1.671 1.00 0.00 C HETATM 75 CB DAL A 5 3.891 6.867 -0.533 1.00 0.00 C HETATM 76 C DAL A 5 1.781 7.919 -1.485 1.00 0.00 C HETATM 77 O DAL A 5 0.592 7.604 -1.499 1.00 0.00 O HETATM 0 HB3 DAL A 5 3.390 6.639 0.408 1.00 0.00 H new HETATM 0 HB2 DAL A 5 4.657 6.116 -0.727 1.00 0.00 H new HETATM 0 HB1 DAL A 5 4.355 7.851 -0.467 1.00 0.00 H new HETATM 0 HA DAL A 5 3.404 7.095 -2.591 1.00 0.00 H new HETATM 0 H2 DAL A 5 1.540 5.364 -2.467 1.00 0.00 H new HETATM 83 N DGL A 6 2.227 9.156 -1.315 1.00 0.00 N HETATM 84 CA DGL A 6 1.307 10.265 -1.126 1.00 0.00 C HETATM 85 C DGL A 6 0.160 9.851 -0.202 1.00 0.00 C HETATM 86 O DGL A 6 -0.957 9.615 -0.660 1.00 0.00 O HETATM 87 CB DGL A 6 2.035 11.495 -0.581 1.00 0.00 C HETATM 88 CG DGL A 6 1.567 12.768 -1.288 1.00 0.00 C HETATM 89 CD DGL A 6 2.376 13.981 -0.826 1.00 0.00 C HETATM 90 OE1 DGL A 6 2.536 14.194 0.385 1.00 0.00 O HETATM 91 OE2 DGL A 6 2.846 14.716 -1.776 1.00 0.00 O HETATM 0 HG3 DGL A 6 1.669 12.648 -2.367 1.00 0.00 H new HETATM 0 HG2 DGL A 6 0.509 12.933 -1.085 1.00 0.00 H new HETATM 0 HE2 DGL A 6 3.346 15.467 -1.392 1.00 0.00 H new HETATM 0 HB3 DGL A 6 1.855 11.583 0.490 1.00 0.00 H new HETATM 0 HB2 DGL A 6 3.110 11.375 -0.715 1.00 0.00 H new HETATM 0 HA DGL A 6 0.887 10.533 -2.096 1.00 0.00 H new HETATM 0 H2 DGL A 6 3.049 9.271 -1.908 1.00 0.00 H new ATOM 99 N GLY A 7 0.476 9.776 1.083 1.00 0.00 N ATOM 100 CA GLY A 7 -0.515 9.395 2.076 1.00 0.00 C ATOM 101 C GLY A 7 -0.466 7.891 2.349 1.00 0.00 C ATOM 102 O GLY A 7 -0.519 7.464 3.502 1.00 0.00 O ATOM 0 H GLY A 7 1.404 9.972 1.459 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.337 9.942 3.002 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.510 9.673 1.728 1.00 0.00 H new HETATM 106 N DAS A 8 -0.367 7.128 1.271 1.00 0.00 N HETATM 107 CA DAS A 8 -0.310 5.681 1.380 1.00 0.00 C HETATM 108 C DAS A 8 -0.668 5.057 0.029 1.00 0.00 C HETATM 109 O DAS A 8 -0.367 5.624 -1.019 1.00 0.00 O HETATM 110 CB DAS A 8 1.095 5.211 1.761 1.00 0.00 C HETATM 111 CG DAS A 8 2.079 6.330 2.106 1.00 0.00 C HETATM 112 OD1 DAS A 8 2.200 7.323 1.374 1.00 0.00 O HETATM 113 OD2 DAS A 8 2.748 6.151 3.194 1.00 0.00 O HETATM 0 HD2 DAS A 8 3.507 6.771 3.217 1.00 0.00 H new HETATM 0 HB3 DAS A 8 1.018 4.539 2.616 1.00 0.00 H new HETATM 0 HB2 DAS A 8 1.504 4.630 0.935 1.00 0.00 H new HETATM 0 HA DAS A 8 -1.014 5.374 2.153 1.00 0.00 H new HETATM 0 H DAS A 8 -0.618 7.563 0.383 1.00 0.00 H new HETATM 119 N DLY A 9 -1.305 3.897 0.100 1.00 0.00 N HETATM 120 CA DLY A 9 -1.706 3.190 -1.105 1.00 0.00 C HETATM 121 C DLY A 9 -2.619 2.023 -0.726 1.00 0.00 C HETATM 122 O DLY A 9 -3.840 2.169 -0.698 1.00 0.00 O HETATM 123 CB DLY A 9 -2.332 4.158 -2.112 1.00 0.00 C HETATM 124 CG DLY A 9 -1.528 4.190 -3.414 1.00 0.00 C HETATM 125 CD DLY A 9 -1.650 2.863 -4.165 1.00 0.00 C HETATM 126 CE DLY A 9 -3.114 2.438 -4.294 1.00 0.00 C HETATM 127 NZ DLY A 9 -3.976 3.616 -4.539 1.00 0.00 N HETATM 0 HZ2 DLY A 9 -4.983 3.497 -4.648 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 -3.563 4.547 -4.599 1.00 0.00 H new HETATM 0 HG3 DLY A 9 -1.884 5.004 -4.046 1.00 0.00 H new HETATM 0 HG2 DLY A 9 -0.480 4.393 -3.194 1.00 0.00 H new HETATM 0 HE3 DLY A 9 -3.221 1.725 -5.112 1.00 0.00 H new HETATM 0 HE2 DLY A 9 -3.433 1.930 -3.384 1.00 0.00 H new HETATM 0 HD3 DLY A 9 -1.207 2.960 -5.156 1.00 0.00 H new HETATM 0 HD2 DLY A 9 -1.088 2.091 -3.639 1.00 0.00 H new HETATM 0 HB3 DLY A 9 -3.358 3.857 -2.321 1.00 0.00 H new HETATM 0 HB2 DLY A 9 -2.375 5.159 -1.682 1.00 0.00 H new HETATM 0 HA DLY A 9 -0.835 2.766 -1.605 1.00 0.00 H new HETATM 0 H DLY A 9 -1.638 3.581 1.011 1.00 0.00 H new HETATM 140 N DTY A 10 -1.992 0.891 -0.442 1.00 0.00 N HETATM 141 CA DTY A 10 -2.733 -0.301 -0.066 1.00 0.00 C HETATM 142 C DTY A 10 -1.799 -1.504 0.084 1.00 0.00 C HETATM 143 O DTY A 10 -0.752 -1.405 0.723 1.00 0.00 O HETATM 144 CB DTY A 10 -3.369 0.008 1.291 1.00 0.00 C HETATM 145 CG DTY A 10 -2.544 0.959 2.161 1.00 0.00 C HETATM 146 CD1 DTY A 10 -2.930 2.278 2.299 1.00 0.00 C HETATM 147 CD2 DTY A 10 -1.415 0.499 2.809 1.00 0.00 C HETATM 148 CE1 DTY A 10 -2.153 3.172 3.119 1.00 0.00 C HETATM 149 CE2 DTY A 10 -0.640 1.394 3.627 1.00 0.00 C HETATM 150 CZ DTY A 10 -1.047 2.686 3.743 1.00 0.00 C HETATM 151 OH DTY A 10 -0.315 3.532 4.516 1.00 0.00 O HETATM 0 HH DTY A 10 0.445 3.048 4.901 1.00 0.00 H new HETATM 0 HE2 DTY A 10 0.254 1.044 4.143 1.00 0.00 H new HETATM 0 HE1 DTY A 10 -2.445 4.215 3.237 1.00 0.00 H new HETATM 0 HD2 DTY A 10 -1.111 -0.542 2.701 1.00 0.00 H new HETATM 0 HD1 DTY A 10 -3.821 2.642 1.788 1.00 0.00 H new HETATM 0 HB3 DTY A 10 -4.355 0.443 1.128 1.00 0.00 H new HETATM 0 HB2 DTY A 10 -3.518 -0.926 1.832 1.00 0.00 H new HETATM 0 HA DTY A 10 -3.472 -0.549 -0.828 1.00 0.00 H new HETATM 0 H DTY A 10 -0.981 0.844 -0.569 1.00 0.00 H new HETATM 161 N DTY A 11 -2.211 -2.611 -0.515 1.00 0.00 N HETATM 162 CA DTY A 11 -1.423 -3.831 -0.456 1.00 0.00 C HETATM 163 C DTY A 11 -2.303 -5.034 -0.112 1.00 0.00 C HETATM 164 O DTY A 11 -3.448 -5.119 -0.554 1.00 0.00 O HETATM 165 CB DTY A 11 -0.840 -4.025 -1.857 1.00 0.00 C HETATM 166 CG DTY A 11 -1.657 -3.361 -2.968 1.00 0.00 C HETATM 167 CD1 DTY A 11 -1.642 -1.989 -3.111 1.00 0.00 C HETATM 168 CD2 DTY A 11 -2.409 -4.136 -3.828 1.00 0.00 C HETATM 169 CE1 DTY A 11 -2.410 -1.366 -4.156 1.00 0.00 C HETATM 170 CE2 DTY A 11 -3.177 -3.512 -4.873 1.00 0.00 C HETATM 171 CZ DTY A 11 -3.140 -2.157 -4.986 1.00 0.00 C HETATM 172 OH DTY A 11 -3.866 -1.568 -5.974 1.00 0.00 O HETATM 0 HH DTY A 11 -4.336 -2.256 -6.490 1.00 0.00 H new HETATM 0 HE2 DTY A 11 -3.775 -4.112 -5.559 1.00 0.00 H new HETATM 0 HE1 DTY A 11 -2.407 -0.283 -4.279 1.00 0.00 H new HETATM 0 HD2 DTY A 11 -2.421 -5.220 -3.716 1.00 0.00 H new HETATM 0 HD1 DTY A 11 -1.048 -1.377 -2.432 1.00 0.00 H new HETATM 0 HB3 DTY A 11 0.174 -3.624 -1.876 1.00 0.00 H new HETATM 0 HB2 DTY A 11 -0.765 -5.093 -2.064 1.00 0.00 H new HETATM 0 HA DTY A 11 -0.652 -3.754 0.310 1.00 0.00 H new HETATM 0 H DTY A 11 -3.215 -2.643 -0.337 1.00 0.00 H new HETATM 182 N DIL A 12 -1.734 -5.938 0.674 1.00 0.00 N HETATM 183 CA DIL A 12 -2.452 -7.133 1.082 1.00 0.00 C HETATM 184 C DIL A 12 -1.744 -7.762 2.283 1.00 0.00 C HETATM 185 O DIL A 12 -0.963 -7.100 2.965 1.00 0.00 O HETATM 186 CB DIL A 12 -3.926 -6.812 1.335 1.00 0.00 C HETATM 187 CG1 DIL A 12 -4.791 -7.224 0.142 1.00 0.00 C HETATM 188 CG2 DIL A 12 -4.409 -7.449 2.640 1.00 0.00 C HETATM 189 CD1 DIL A 12 -5.281 -8.665 0.292 1.00 0.00 C HETATM 0 HG23 DIL A 12 -4.292 -8.531 2.582 1.00 0.00 H new HETATM 0 HG22 DIL A 12 -3.820 -7.065 3.472 1.00 0.00 H new HETATM 0 HG21 DIL A 12 -5.460 -7.206 2.797 1.00 0.00 H new HETATM 0 HG13 DIL A 12 -5.645 -6.552 0.059 1.00 0.00 H new HETATM 0 HG12 DIL A 12 -4.217 -7.125 -0.779 1.00 0.00 H new HETATM 0 HD13 DIL A 12 -4.424 -9.336 0.351 1.00 0.00 H new HETATM 0 HD12 DIL A 12 -5.875 -8.754 1.202 1.00 0.00 H new HETATM 0 HD11 DIL A 12 -5.893 -8.933 -0.569 1.00 0.00 H new HETATM 0 HB DIL A 12 -4.026 -5.732 1.446 1.00 0.00 H new HETATM 0 HA DIL A 12 -2.444 -7.874 0.283 1.00 0.00 H new HETATM 0 H DIL A 12 -0.896 -5.649 1.179 1.00 0.00 H new HETATM 201 N DCY A 13 -2.043 -9.033 2.508 1.00 0.00 N HETATM 202 CA DCY A 13 -1.445 -9.760 3.614 1.00 0.00 C HETATM 203 C DCY A 13 -2.565 -10.209 4.555 1.00 0.00 C HETATM 204 O DCY A 13 -2.531 -9.919 5.750 1.00 0.00 O HETATM 205 CB DCY A 13 -0.601 -10.939 3.128 1.00 0.00 C HETATM 206 SG DCY A 13 1.123 -10.397 2.839 1.00 0.00 S HETATM 0 HB3 DCY A 13 -0.620 -11.740 3.867 1.00 0.00 H new HETATM 0 HB2 DCY A 13 -1.023 -11.344 2.208 1.00 0.00 H new HETATM 0 HA DCY A 13 -0.759 -9.106 4.152 1.00 0.00 H new TER 212 DCY A 13