USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 hydrogens (0 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 Single : A 87 THR OG1 : rot -50:sc= 0.77 USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 3.898 5.580 0.906 1.00 0.00 N ATOM 2 CA THR A 87 2.609 5.636 0.217 1.00 0.00 C ATOM 3 C THR A 87 1.793 4.343 0.400 1.00 0.00 C ATOM 4 O THR A 87 1.196 3.843 -0.555 1.00 0.00 O ATOM 5 CB THR A 87 2.842 6.009 -1.263 1.00 0.00 C ATOM 6 OG1 THR A 87 1.613 6.095 -1.955 1.00 0.00 O ATOM 7 CG2 THR A 87 3.759 5.029 -2.010 1.00 0.00 C ATOM 0 HA THR A 87 1.994 6.415 0.668 1.00 0.00 H new ATOM 0 HB THR A 87 3.343 6.977 -1.242 1.00 0.00 H new ATOM 0 HG1 THR A 87 1.082 5.290 -1.780 1.00 0.00 H new ATOM 0 HG21 THR A 87 3.876 5.356 -3.043 1.00 0.00 H new ATOM 0 HG22 THR A 87 4.735 5.002 -1.525 1.00 0.00 H new ATOM 0 HG23 THR A 87 3.318 4.032 -1.993 1.00 0.00 H new ATOM 17 N CYS A 88 1.733 3.817 1.626 1.00 0.00 N ATOM 18 CA CYS A 88 1.037 2.580 1.957 1.00 0.00 C ATOM 19 C CYS A 88 0.115 2.761 3.162 1.00 0.00 C ATOM 20 O CYS A 88 -0.466 1.783 3.626 1.00 0.00 O ATOM 21 CB CYS A 88 2.053 1.457 2.208 1.00 0.00 C ATOM 22 SG CYS A 88 2.950 0.897 0.740 1.00 0.00 S ATOM 0 H CYS A 88 2.179 4.253 2.433 1.00 0.00 H new ATOM 0 HA CYS A 88 0.410 2.304 1.109 1.00 0.00 H new ATOM 0 HB2 CYS A 88 2.776 1.800 2.948 1.00 0.00 H new ATOM 0 HB3 CYS A 88 1.531 0.605 2.643 1.00 0.00 H new ATOM 27 N GLU A 89 -0.074 3.998 3.639 1.00 0.00 N ATOM 28 CA GLU A 89 -0.945 4.308 4.770 1.00 0.00 C ATOM 29 C GLU A 89 -2.329 3.669 4.602 1.00 0.00 C ATOM 30 O GLU A 89 -2.882 3.124 5.552 1.00 0.00 O ATOM 31 CB GLU A 89 -1.073 5.829 4.928 1.00 0.00 C ATOM 32 CG GLU A 89 0.275 6.496 5.237 1.00 0.00 C ATOM 33 CD GLU A 89 0.109 7.998 5.437 1.00 0.00 C ATOM 34 OE1 GLU A 89 -0.104 8.684 4.413 1.00 0.00 O ATOM 35 OE2 GLU A 89 0.185 8.431 6.608 1.00 0.00 O ATOM 0 H GLU A 89 0.382 4.820 3.242 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.496 3.890 5.671 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -1.485 6.254 4.013 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -1.778 6.051 5.729 1.00 0.00 H new ATOM 0 HG2 GLU A 89 0.707 6.052 6.134 1.00 0.00 H new ATOM 0 HG3 GLU A 89 0.973 6.309 4.421 1.00 0.00 H new ATOM 42 N ILE A 90 -2.868 3.737 3.381 1.00 0.00 N ATOM 43 CA ILE A 90 -4.114 3.089 2.990 1.00 0.00 C ATOM 44 C ILE A 90 -3.849 2.079 1.866 1.00 0.00 C ATOM 45 O ILE A 90 -4.688 1.899 0.989 1.00 0.00 O ATOM 46 CB ILE A 90 -5.155 4.160 2.605 1.00 0.00 C ATOM 47 CG1 ILE A 90 -4.644 5.080 1.477 1.00 0.00 C ATOM 48 CG2 ILE A 90 -5.531 4.980 3.849 1.00 0.00 C ATOM 49 CD1 ILE A 90 -5.746 5.982 0.915 1.00 0.00 C ATOM 0 H ILE A 90 -2.434 4.260 2.620 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.527 2.526 3.827 1.00 0.00 H new ATOM 0 HB ILE A 90 -6.041 3.653 2.223 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -3.831 5.698 1.857 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -4.232 4.470 0.673 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -6.267 5.737 3.577 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -5.953 4.319 4.606 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -4.640 5.466 4.247 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -5.335 6.610 0.124 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -6.548 5.366 0.509 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -6.141 6.613 1.711 1.00 0.00 H new ATOM 61 N CYS A 91 -2.674 1.436 1.892 1.00 0.00 N ATOM 62 CA CYS A 91 -2.196 0.486 0.888 1.00 0.00 C ATOM 63 C CYS A 91 -2.571 0.898 -0.536 1.00 0.00 C ATOM 64 O CYS A 91 -3.345 0.222 -1.210 1.00 0.00 O ATOM 65 CB CYS A 91 -2.649 -0.938 1.217 1.00 0.00 C ATOM 66 SG CYS A 91 -1.732 -1.705 2.563 1.00 0.00 S ATOM 0 H CYS A 91 -2.004 1.572 2.649 1.00 0.00 H new ATOM 0 HA CYS A 91 -1.107 0.501 0.925 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -3.708 -0.921 1.476 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -2.549 -1.556 0.324 1.00 0.00 H new ATOM 71 N ALA A 92 -1.998 2.012 -1.001 1.00 0.00 N ATOM 72 CA ALA A 92 -2.362 2.611 -2.278 1.00 0.00 C ATOM 73 C ALA A 92 -2.141 1.666 -3.463 1.00 0.00 C ATOM 74 O ALA A 92 -2.849 1.770 -4.462 1.00 0.00 O ATOM 75 CB ALA A 92 -1.573 3.907 -2.474 1.00 0.00 C ATOM 0 H ALA A 92 -1.270 2.520 -0.499 1.00 0.00 H new ATOM 0 HA ALA A 92 -3.431 2.824 -2.248 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -1.844 4.357 -3.429 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -1.807 4.601 -1.667 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -0.505 3.688 -2.466 1.00 0.00 H new ATOM 81 N TYR A 93 -1.143 0.778 -3.377 1.00 0.00 N ATOM 82 CA TYR A 93 -0.741 -0.094 -4.472 1.00 0.00 C ATOM 83 C TYR A 93 -0.475 -1.498 -3.938 1.00 0.00 C ATOM 84 O TYR A 93 -0.054 -1.651 -2.794 1.00 0.00 O ATOM 85 CB TYR A 93 0.532 0.460 -5.129 1.00 0.00 C ATOM 86 CG TYR A 93 0.496 1.953 -5.391 1.00 0.00 C ATOM 87 CD1 TYR A 93 -0.395 2.481 -6.342 1.00 0.00 C ATOM 88 CD2 TYR A 93 1.322 2.819 -4.648 1.00 0.00 C ATOM 89 CE1 TYR A 93 -0.509 3.872 -6.500 1.00 0.00 C ATOM 90 CE2 TYR A 93 1.216 4.210 -4.820 1.00 0.00 C ATOM 91 CZ TYR A 93 0.283 4.736 -5.729 1.00 0.00 C ATOM 92 OH TYR A 93 0.141 6.085 -5.858 1.00 0.00 O ATOM 0 H TYR A 93 -0.589 0.648 -2.531 1.00 0.00 H new ATOM 0 HA TYR A 93 -1.540 -0.137 -5.212 1.00 0.00 H new ATOM 0 HB2 TYR A 93 1.385 0.235 -4.489 1.00 0.00 H new ATOM 0 HB3 TYR A 93 0.696 -0.060 -6.073 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -0.991 1.817 -6.951 1.00 0.00 H new ATOM 0 HD2 TYR A 93 2.036 2.414 -3.946 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -1.208 4.277 -7.217 1.00 0.00 H new ATOM 0 HE2 TYR A 93 1.852 4.874 -4.253 1.00 0.00 H new ATOM 0 HH TYR A 93 0.763 6.539 -5.252 1.00 0.00 H new ATOM 102 N ALA A 94 -0.641 -2.516 -4.790 1.00 0.00 N ATOM 103 CA ALA A 94 -0.312 -3.903 -4.469 1.00 0.00 C ATOM 104 C ALA A 94 1.148 -4.056 -4.022 1.00 0.00 C ATOM 105 O ALA A 94 1.475 -4.964 -3.263 1.00 0.00 O ATOM 106 CB ALA A 94 -0.599 -4.789 -5.683 1.00 0.00 C ATOM 0 H ALA A 94 -1.012 -2.395 -5.732 1.00 0.00 H new ATOM 0 HA ALA A 94 -0.936 -4.217 -3.632 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -0.354 -5.824 -5.444 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -1.655 -4.717 -5.944 1.00 0.00 H new ATOM 0 HB3 ALA A 94 0.007 -4.458 -6.526 1.00 0.00 H new ATOM 112 N ALA A 95 2.024 -3.149 -4.474 1.00 0.00 N ATOM 113 CA ALA A 95 3.407 -3.056 -4.020 1.00 0.00 C ATOM 114 C ALA A 95 3.515 -3.008 -2.491 1.00 0.00 C ATOM 115 O ALA A 95 4.530 -3.429 -1.937 1.00 0.00 O ATOM 116 CB ALA A 95 4.063 -1.820 -4.642 1.00 0.00 C ATOM 0 H ALA A 95 1.782 -2.450 -5.177 1.00 0.00 H new ATOM 0 HA ALA A 95 3.929 -3.956 -4.345 1.00 0.00 H new ATOM 0 HB1 ALA A 95 5.097 -1.748 -4.304 1.00 0.00 H new ATOM 0 HB2 ALA A 95 4.041 -1.904 -5.729 1.00 0.00 H new ATOM 0 HB3 ALA A 95 3.519 -0.927 -4.337 1.00 0.00 H new ATOM 122 N CYS A 96 2.483 -2.506 -1.803 1.00 0.00 N ATOM 123 CA CYS A 96 2.384 -2.514 -0.349 1.00 0.00 C ATOM 124 C CYS A 96 2.144 -3.949 0.135 1.00 0.00 C ATOM 125 O CYS A 96 1.065 -4.284 0.625 1.00 0.00 O ATOM 126 CB CYS A 96 1.259 -1.567 0.095 1.00 0.00 C ATOM 127 SG CYS A 96 1.433 0.146 -0.467 1.00 0.00 S ATOM 0 H CYS A 96 1.678 -2.074 -2.257 1.00 0.00 H new ATOM 0 HA CYS A 96 3.313 -2.159 0.096 1.00 0.00 H new ATOM 0 HB2 CYS A 96 0.310 -1.959 -0.270 1.00 0.00 H new ATOM 0 HB3 CYS A 96 1.208 -1.573 1.184 1.00 0.00 H new ATOM 132 N THR A 97 3.155 -4.805 -0.033 1.00 0.00 N ATOM 133 CA THR A 97 3.069 -6.229 0.250 1.00 0.00 C ATOM 134 C THR A 97 2.525 -6.471 1.661 1.00 0.00 C ATOM 135 O THR A 97 2.816 -5.718 2.590 1.00 0.00 O ATOM 136 CB THR A 97 4.424 -6.907 -0.003 1.00 0.00 C ATOM 137 OG1 THR A 97 4.287 -8.304 0.145 1.00 0.00 O ATOM 138 CG2 THR A 97 5.533 -6.401 0.926 1.00 0.00 C ATOM 0 H THR A 97 4.071 -4.516 -0.376 1.00 0.00 H new ATOM 0 HA THR A 97 2.356 -6.691 -0.433 1.00 0.00 H new ATOM 0 HB THR A 97 4.721 -6.653 -1.021 1.00 0.00 H new ATOM 0 HG1 THR A 97 5.151 -8.737 -0.018 1.00 0.00 H new ATOM 0 HG21 THR A 97 6.464 -6.919 0.697 1.00 0.00 H new ATOM 0 HG22 THR A 97 5.668 -5.329 0.781 1.00 0.00 H new ATOM 0 HG23 THR A 97 5.256 -6.595 1.962 1.00 0.00 H new ATOM 146 N GLY A 98 1.669 -7.485 1.789 1.00 0.00 N ATOM 147 CA GLY A 98 0.760 -7.643 2.912 1.00 0.00 C ATOM 148 C GLY A 98 -0.650 -7.306 2.438 1.00 0.00 C ATOM 149 O GLY A 98 -1.567 -8.106 2.611 1.00 0.00 O ATOM 0 H GLY A 98 1.591 -8.232 1.098 1.00 0.00 H new ATOM 0 HA2 GLY A 98 0.799 -8.664 3.291 1.00 0.00 H new ATOM 0 HA3 GLY A 98 1.052 -6.987 3.732 1.00 0.00 H new ATOM 153 N CYS A 99 -0.819 -6.146 1.795 1.00 0.00 N ATOM 154 CA CYS A 99 -2.063 -5.798 1.118 1.00 0.00 C ATOM 155 C CYS A 99 -2.067 -6.380 -0.296 1.00 0.00 C ATOM 156 O CYS A 99 -3.197 -6.499 -0.864 1.00 0.00 O ATOM 157 CB CYS A 99 -2.244 -4.284 1.085 1.00 0.00 C ATOM 158 SG CYS A 99 -2.666 -3.549 2.680 1.00 0.00 S ATOM 159 OXT CYS A 99 -0.949 -6.694 -0.811 1.00 0.00 O ATOM 0 H CYS A 99 -0.098 -5.428 1.732 1.00 0.00 H new ATOM 0 HA CYS A 99 -2.900 -6.225 1.670 1.00 0.00 H new ATOM 0 HB2 CYS A 99 -1.324 -3.828 0.721 1.00 0.00 H new ATOM 0 HB3 CYS A 99 -3.027 -4.039 0.367 1.00 0.00 H new TER 164 CYS A 99