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+ -171:sc= -2.49! (180deg=-2.88!) USER MOD Single : A 2 DTY OH : rot 180:sc= 0 USER MOD Single : A 6 DGL OE2 : rot 165:sc= 0 USER MOD Single : A 8 DAS OD2 : rot -172:sc= -7.17! USER MOD Single : A 10 DTY OH : rot 180:sc= -0.701 USER MOD Single : A 11 DTY OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.722 -7.448 2.680 1.00 0.00 N ATOM 2 CA CYS A 1 1.875 -6.655 2.288 1.00 0.00 C ATOM 3 C CYS A 1 1.425 -5.643 1.233 1.00 0.00 C ATOM 4 O CYS A 1 0.376 -5.810 0.614 1.00 0.00 O ATOM 5 CB CYS A 1 3.020 -7.536 1.782 1.00 0.00 C ATOM 6 SG CYS A 1 2.683 -9.290 2.179 1.00 0.00 S ATOM 0 H1 CYS A 1 0.968 -8.036 3.501 1.00 0.00 H new ATOM 0 H2 CYS A 1 -0.065 -6.816 2.930 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.436 -8.060 1.889 1.00 0.00 H new ATOM 0 HA CYS A 1 2.267 -6.124 3.155 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.135 -7.414 0.705 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.959 -7.225 2.240 1.00 0.00 H new HETATM 12 N DTY A 2 2.242 -4.613 1.062 1.00 0.00 N HETATM 13 CA DTY A 2 1.941 -3.572 0.093 1.00 0.00 C HETATM 14 C DTY A 2 2.697 -2.283 0.420 1.00 0.00 C HETATM 15 O DTY A 2 3.904 -2.311 0.661 1.00 0.00 O HETATM 16 CB DTY A 2 2.422 -4.103 -1.259 1.00 0.00 C HETATM 17 CG DTY A 2 3.944 -4.189 -1.388 1.00 0.00 C HETATM 18 CD1 DTY A 2 4.645 -5.141 -0.676 1.00 0.00 C HETATM 19 CD2 DTY A 2 4.617 -3.312 -2.216 1.00 0.00 C HETATM 20 CE1 DTY A 2 6.077 -5.221 -0.797 1.00 0.00 C HETATM 21 CE2 DTY A 2 6.050 -3.393 -2.337 1.00 0.00 C HETATM 22 CZ DTY A 2 6.709 -4.343 -1.621 1.00 0.00 C HETATM 23 OH DTY A 2 8.062 -4.418 -1.737 1.00 0.00 O HETATM 0 HH DTY A 2 8.375 -3.730 -2.361 1.00 0.00 H new HETATM 0 HE2 DTY A 2 6.594 -2.708 -2.988 1.00 0.00 H new HETATM 0 HE1 DTY A 2 6.642 -5.969 -0.241 1.00 0.00 H new HETATM 0 HD2 DTY A 2 4.064 -2.559 -2.778 1.00 0.00 H new HETATM 0 HD1 DTY A 2 4.114 -5.833 -0.022 1.00 0.00 H new HETATM 0 HB3 DTY A 2 1.997 -5.094 -1.421 1.00 0.00 H new HETATM 0 HB2 DTY A 2 2.037 -3.458 -2.049 1.00 0.00 H new HETATM 0 HA DTY A 2 0.876 -3.341 0.096 1.00 0.00 H new HETATM 0 H DTY A 2 2.886 -4.424 1.830 1.00 0.00 H new HETATM 33 N DLY A 3 1.958 -1.185 0.419 1.00 0.00 N HETATM 34 CA DLY A 3 2.544 0.113 0.712 1.00 0.00 C HETATM 35 C DLY A 3 1.902 1.172 -0.185 1.00 0.00 C HETATM 36 O DLY A 3 0.678 1.242 -0.292 1.00 0.00 O HETATM 37 CB DLY A 3 2.435 0.424 2.206 1.00 0.00 C HETATM 38 CG DLY A 3 2.618 -0.842 3.046 1.00 0.00 C HETATM 39 CD DLY A 3 1.297 -1.601 3.190 1.00 0.00 C HETATM 40 CE DLY A 3 1.544 -3.098 3.389 1.00 0.00 C HETATM 41 NZ DLY A 3 1.361 -3.467 4.810 1.00 0.00 N HETATM 0 HZ2 DLY A 3 1.491 -4.434 5.107 1.00 0.00 H new HETATM 0 HZ1 DLY A 3 1.105 -2.754 5.493 1.00 0.00 H new HETATM 0 HG3 DLY A 3 3.363 -1.487 2.580 1.00 0.00 H new HETATM 0 HG2 DLY A 3 2.998 -0.576 4.032 1.00 0.00 H new HETATM 0 HE3 DLY A 3 0.858 -3.672 2.766 1.00 0.00 H new HETATM 0 HE2 DLY A 3 2.554 -3.352 3.068 1.00 0.00 H new HETATM 0 HD3 DLY A 3 0.737 -1.205 4.037 1.00 0.00 H new HETATM 0 HD2 DLY A 3 0.685 -1.445 2.302 1.00 0.00 H new HETATM 0 HB3 DLY A 3 3.189 1.161 2.483 1.00 0.00 H new HETATM 0 HB2 DLY A 3 1.462 0.868 2.418 1.00 0.00 H new HETATM 0 HA DLY A 3 3.611 0.109 0.487 1.00 0.00 H new HETATM 0 H DLY A 3 1.235 -1.268 -0.295 1.00 0.00 H new HETATM 54 N DLE A 4 2.756 1.971 -0.809 1.00 0.00 N HETATM 55 CA DLE A 4 2.288 3.023 -1.694 1.00 0.00 C HETATM 56 CB DLE A 4 2.373 2.573 -3.153 1.00 0.00 C HETATM 57 CG DLE A 4 2.350 1.063 -3.392 1.00 0.00 C HETATM 58 CD1 DLE A 4 1.068 0.439 -2.836 1.00 0.00 C HETATM 59 CD2 DLE A 4 3.604 0.398 -2.822 1.00 0.00 C HETATM 60 C DLE A 4 3.061 4.311 -1.401 1.00 0.00 C HETATM 61 O DLE A 4 4.203 4.264 -0.947 1.00 0.00 O HETATM 0 HD23 DLE A 4 4.488 0.814 -3.305 1.00 0.00 H new HETATM 0 HD22 DLE A 4 3.657 0.581 -1.749 1.00 0.00 H new HETATM 0 HD21 DLE A 4 3.562 -0.676 -3.006 1.00 0.00 H new HETATM 0 HD13 DLE A 4 1.009 0.624 -1.763 1.00 0.00 H new HETATM 0 HD12 DLE A 4 0.203 0.884 -3.329 1.00 0.00 H new HETATM 0 HD11 DLE A 4 1.077 -0.635 -3.019 1.00 0.00 H new HETATM 0 HG DLE A 4 2.353 0.888 -4.468 1.00 0.00 H new HETATM 0 HB3 DLE A 4 1.542 3.020 -3.699 1.00 0.00 H new HETATM 0 HB2 DLE A 4 3.290 2.975 -3.583 1.00 0.00 H new HETATM 0 HA DLE A 4 1.234 3.234 -1.511 1.00 0.00 H new HETATM 73 N DAL A 5 2.407 5.431 -1.673 1.00 0.00 N HETATM 74 CA DAL A 5 3.018 6.729 -1.445 1.00 0.00 C HETATM 75 CB DAL A 5 3.909 6.663 -0.203 1.00 0.00 C HETATM 76 C DAL A 5 1.922 7.789 -1.320 1.00 0.00 C HETATM 77 O DAL A 5 0.736 7.471 -1.386 1.00 0.00 O HETATM 0 HB3 DAL A 5 3.306 6.388 0.663 1.00 0.00 H new HETATM 0 HB2 DAL A 5 4.689 5.916 -0.354 1.00 0.00 H new HETATM 0 HB1 DAL A 5 4.367 7.637 -0.032 1.00 0.00 H new HETATM 0 HA DAL A 5 3.652 7.008 -2.287 1.00 0.00 H new HETATM 0 H2 DAL A 5 1.778 5.295 -2.465 1.00 0.00 H new HETATM 83 N DGL A 6 2.359 9.028 -1.143 1.00 0.00 N HETATM 84 CA DGL A 6 1.430 10.136 -1.007 1.00 0.00 C HETATM 85 C DGL A 6 0.212 9.712 -0.184 1.00 0.00 C HETATM 86 O DGL A 6 -0.865 9.489 -0.732 1.00 0.00 O HETATM 87 CB DGL A 6 2.116 11.354 -0.385 1.00 0.00 C HETATM 88 CG DGL A 6 1.725 12.639 -1.119 1.00 0.00 C HETATM 89 CD DGL A 6 2.491 13.841 -0.565 1.00 0.00 C HETATM 90 OE1 DGL A 6 3.497 13.665 0.138 1.00 0.00 O HETATM 91 OE2 DGL A 6 2.008 14.993 -0.889 1.00 0.00 O HETATM 0 HG3 DGL A 6 1.931 12.531 -2.184 1.00 0.00 H new HETATM 0 HG2 DGL A 6 0.653 12.808 -1.018 1.00 0.00 H new HETATM 0 HE2 DGL A 6 2.397 15.684 -0.314 1.00 0.00 H new HETATM 0 HB3 DGL A 6 1.840 11.433 0.667 1.00 0.00 H new HETATM 0 HB2 DGL A 6 3.198 11.225 -0.422 1.00 0.00 H new HETATM 0 HA DGL A 6 1.089 10.421 -2.002 1.00 0.00 H new HETATM 0 H2 DGL A 6 3.226 9.150 -1.667 1.00 0.00 H new ATOM 99 N GLY A 7 0.427 9.613 1.121 1.00 0.00 N ATOM 100 CA GLY A 7 -0.640 9.219 2.025 1.00 0.00 C ATOM 101 C GLY A 7 -0.582 7.720 2.321 1.00 0.00 C ATOM 102 O GLY A 7 -0.694 7.306 3.474 1.00 0.00 O ATOM 0 H GLY A 7 1.323 9.799 1.572 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.559 9.780 2.956 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.605 9.469 1.585 1.00 0.00 H new HETATM 106 N DAS A 8 -0.407 6.946 1.260 1.00 0.00 N HETATM 107 CA DAS A 8 -0.332 5.500 1.391 1.00 0.00 C HETATM 108 C DAS A 8 -0.638 4.854 0.040 1.00 0.00 C HETATM 109 O DAS A 8 -0.290 5.399 -1.006 1.00 0.00 O HETATM 110 CB DAS A 8 1.068 5.058 1.822 1.00 0.00 C HETATM 111 CG DAS A 8 2.010 6.194 2.224 1.00 0.00 C HETATM 112 OD1 DAS A 8 2.707 6.113 3.247 1.00 0.00 O HETATM 113 OD2 DAS A 8 2.011 7.208 1.428 1.00 0.00 O HETATM 0 HD2 DAS A 8 2.726 7.826 1.687 1.00 0.00 H new HETATM 0 HB3 DAS A 8 0.973 4.371 2.663 1.00 0.00 H new HETATM 0 HB2 DAS A 8 1.524 4.500 1.004 1.00 0.00 H new HETATM 0 HA DAS A 8 -1.055 5.191 2.146 1.00 0.00 H new HETATM 0 H DAS A 8 -0.637 7.365 0.359 1.00 0.00 H new HETATM 119 N DLY A 9 -1.285 3.699 0.105 1.00 0.00 N HETATM 120 CA DLY A 9 -1.642 2.972 -1.102 1.00 0.00 C HETATM 121 C DLY A 9 -2.611 1.843 -0.744 1.00 0.00 C HETATM 122 O DLY A 9 -3.824 2.045 -0.723 1.00 0.00 O HETATM 123 CB DLY A 9 -2.180 3.931 -2.166 1.00 0.00 C HETATM 124 CG DLY A 9 -1.288 3.926 -3.410 1.00 0.00 C HETATM 125 CD DLY A 9 -1.492 2.647 -4.225 1.00 0.00 C HETATM 126 CE DLY A 9 -2.980 2.368 -4.445 1.00 0.00 C HETATM 127 NZ DLY A 9 -3.682 3.601 -4.865 1.00 0.00 N HETATM 0 HZ2 DLY A 9 -4.685 3.579 -5.052 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 -3.163 4.473 -4.968 1.00 0.00 H new HETATM 0 HG3 DLY A 9 -1.514 4.795 -4.028 1.00 0.00 H new HETATM 0 HG2 DLY A 9 -0.243 4.009 -3.113 1.00 0.00 H new HETATM 0 HE3 DLY A 9 -3.103 1.596 -5.205 1.00 0.00 H new HETATM 0 HE2 DLY A 9 -3.424 1.985 -3.526 1.00 0.00 H new HETATM 0 HD3 DLY A 9 -0.990 2.741 -5.188 1.00 0.00 H new HETATM 0 HD2 DLY A 9 -1.033 1.805 -3.707 1.00 0.00 H new HETATM 0 HB3 DLY A 9 -3.195 3.643 -2.441 1.00 0.00 H new HETATM 0 HB2 DLY A 9 -2.235 4.940 -1.757 1.00 0.00 H new HETATM 0 HA DLY A 9 -0.760 2.508 -1.542 1.00 0.00 H new HETATM 0 H DLY A 9 -1.676 3.418 1.004 1.00 0.00 H new HETATM 140 N DTY A 10 -2.039 0.679 -0.473 1.00 0.00 N HETATM 141 CA DTY A 10 -2.837 -0.482 -0.118 1.00 0.00 C HETATM 142 C DTY A 10 -1.948 -1.698 0.152 1.00 0.00 C HETATM 143 O DTY A 10 -0.936 -1.589 0.843 1.00 0.00 O HETATM 144 CB DTY A 10 -3.575 -0.108 1.170 1.00 0.00 C HETATM 145 CG DTY A 10 -2.911 1.021 1.961 1.00 0.00 C HETATM 146 CD1 DTY A 10 -3.534 2.248 2.066 1.00 0.00 C HETATM 147 CD2 DTY A 10 -1.691 0.812 2.571 1.00 0.00 C HETATM 148 CE1 DTY A 10 -2.910 3.311 2.811 1.00 0.00 C HETATM 149 CE2 DTY A 10 -1.067 1.874 3.316 1.00 0.00 C HETATM 150 CZ DTY A 10 -1.708 3.071 3.399 1.00 0.00 C HETATM 151 OH DTY A 10 -1.118 4.075 4.102 1.00 0.00 O HETATM 0 HH DTY A 10 -0.265 3.761 4.468 1.00 0.00 H new HETATM 0 HE2 DTY A 10 -0.103 1.723 3.802 1.00 0.00 H new HETATM 0 HE1 DTY A 10 -3.390 4.285 2.901 1.00 0.00 H new HETATM 0 HD2 DTY A 10 -1.200 -0.157 2.489 1.00 0.00 H new HETATM 0 HD1 DTY A 10 -4.498 2.413 1.585 1.00 0.00 H new HETATM 0 HB3 DTY A 10 -4.594 0.187 0.920 1.00 0.00 H new HETATM 0 HB2 DTY A 10 -3.646 -0.991 1.806 1.00 0.00 H new HETATM 0 HA DTY A 10 -3.517 -0.743 -0.929 1.00 0.00 H new HETATM 0 H DTY A 10 -1.022 0.606 -0.514 1.00 0.00 H new HETATM 161 N DTY A 11 -2.358 -2.826 -0.408 1.00 0.00 N HETATM 162 CA DTY A 11 -1.610 -4.060 -0.237 1.00 0.00 C HETATM 163 C DTY A 11 -2.540 -5.217 0.135 1.00 0.00 C HETATM 164 O DTY A 11 -3.601 -5.382 -0.464 1.00 0.00 O HETATM 165 CB DTY A 11 -0.966 -4.356 -1.592 1.00 0.00 C HETATM 166 CG DTY A 11 -1.675 -3.692 -2.776 1.00 0.00 C HETATM 167 CD1 DTY A 11 -1.182 -2.516 -3.304 1.00 0.00 C HETATM 168 CD2 DTY A 11 -2.806 -4.270 -3.314 1.00 0.00 C HETATM 169 CE1 DTY A 11 -1.850 -1.892 -4.417 1.00 0.00 C HETATM 170 CE2 DTY A 11 -3.474 -3.646 -4.427 1.00 0.00 C HETATM 171 CZ DTY A 11 -2.962 -2.487 -4.924 1.00 0.00 C HETATM 172 OH DTY A 11 -3.592 -1.898 -5.975 1.00 0.00 O HETATM 0 HH DTY A 11 -4.370 -2.435 -6.233 1.00 0.00 H new HETATM 0 HE2 DTY A 11 -4.369 -4.092 -4.861 1.00 0.00 H new HETATM 0 HE1 DTY A 11 -1.472 -0.963 -4.843 1.00 0.00 H new HETATM 0 HD2 DTY A 11 -3.194 -5.199 -2.897 1.00 0.00 H new HETATM 0 HD1 DTY A 11 -0.288 -2.060 -2.879 1.00 0.00 H new HETATM 0 HB3 DTY A 11 0.072 -4.024 -1.570 1.00 0.00 H new HETATM 0 HB2 DTY A 11 -0.952 -5.435 -1.748 1.00 0.00 H new HETATM 0 HA DTY A 11 -0.875 -3.955 0.561 1.00 0.00 H new HETATM 0 H DTY A 11 -3.370 -2.821 -0.278 1.00 0.00 H new HETATM 182 N DIL A 12 -2.108 -5.988 1.122 1.00 0.00 N HETATM 183 CA DIL A 12 -2.888 -7.125 1.580 1.00 0.00 C HETATM 184 C DIL A 12 -1.983 -8.075 2.366 1.00 0.00 C HETATM 185 O DIL A 12 -1.604 -7.783 3.499 1.00 0.00 O HETATM 186 CB DIL A 12 -4.112 -6.652 2.366 1.00 0.00 C HETATM 187 CG1 DIL A 12 -3.986 -5.174 2.743 1.00 0.00 C HETATM 188 CG2 DIL A 12 -5.403 -6.938 1.597 1.00 0.00 C HETATM 189 CD1 DIL A 12 -2.680 -4.910 3.495 1.00 0.00 C HETATM 0 HG23 DIL A 12 -5.380 -6.416 0.640 1.00 0.00 H new HETATM 0 HG22 DIL A 12 -5.493 -8.010 1.423 1.00 0.00 H new HETATM 0 HG21 DIL A 12 -6.257 -6.592 2.179 1.00 0.00 H new HETATM 0 HG13 DIL A 12 -4.022 -4.561 1.842 1.00 0.00 H new HETATM 0 HG12 DIL A 12 -4.833 -4.880 3.363 1.00 0.00 H new HETATM 0 HD13 DIL A 12 -2.658 -5.506 4.407 1.00 0.00 H new HETATM 0 HD12 DIL A 12 -1.835 -5.183 2.863 1.00 0.00 H new HETATM 0 HD11 DIL A 12 -2.615 -3.853 3.751 1.00 0.00 H new HETATM 0 HB DIL A 12 -4.159 -7.219 3.296 1.00 0.00 H new HETATM 0 HA DIL A 12 -3.279 -7.686 0.731 1.00 0.00 H new HETATM 0 H DIL A 12 -1.114 -5.928 1.345 1.00 0.00 H new HETATM 201 N DCY A 13 -1.664 -9.195 1.733 1.00 0.00 N HETATM 202 CA DCY A 13 -0.810 -10.190 2.358 1.00 0.00 C HETATM 203 C DCY A 13 -1.701 -11.195 3.093 1.00 0.00 C HETATM 204 O DCY A 13 -1.749 -11.205 4.322 1.00 0.00 O HETATM 205 CB DCY A 13 0.102 -10.876 1.338 1.00 0.00 C HETATM 206 SG DCY A 13 1.275 -9.663 0.632 1.00 0.00 S HETATM 0 HB3 DCY A 13 0.650 -11.688 1.816 1.00 0.00 H new HETATM 0 HB2 DCY A 13 -0.497 -11.320 0.543 1.00 0.00 H new HETATM 0 HA DCY A 13 -0.145 -9.704 3.072 1.00 0.00 H new TER 212 DCY A 13