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 180:sc= 0.507 USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0.079 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 3.034 6.251 -0.414 1.00 0.00 N ATOM 2 CA THR A 87 2.248 5.916 0.755 1.00 0.00 C ATOM 3 C THR A 87 1.875 4.445 0.631 1.00 0.00 C ATOM 4 O THR A 87 1.622 3.963 -0.473 1.00 0.00 O ATOM 5 CB THR A 87 0.990 6.802 0.872 1.00 0.00 C ATOM 6 OG1 THR A 87 0.094 6.246 1.820 1.00 0.00 O ATOM 7 CG2 THR A 87 0.230 6.965 -0.451 1.00 0.00 C ATOM 0 HA THR A 87 2.825 6.095 1.662 1.00 0.00 H new ATOM 0 HB THR A 87 1.347 7.785 1.180 1.00 0.00 H new ATOM 0 HG1 THR A 87 -0.701 6.814 1.891 1.00 0.00 H new ATOM 0 HG21 THR A 87 -0.642 7.600 -0.294 1.00 0.00 H new ATOM 0 HG22 THR A 87 0.884 7.424 -1.192 1.00 0.00 H new ATOM 0 HG23 THR A 87 -0.093 5.987 -0.808 1.00 0.00 H new ATOM 17 N CYS A 88 1.817 3.753 1.765 1.00 0.00 N ATOM 18 CA CYS A 88 1.091 2.497 1.890 1.00 0.00 C ATOM 19 C CYS A 88 0.097 2.609 3.043 1.00 0.00 C ATOM 20 O CYS A 88 -0.364 1.595 3.559 1.00 0.00 O ATOM 21 CB CYS A 88 2.061 1.321 2.087 1.00 0.00 C ATOM 22 SG CYS A 88 2.999 0.834 0.620 1.00 0.00 S ATOM 0 H CYS A 88 2.275 4.051 2.626 1.00 0.00 H new ATOM 0 HA CYS A 88 0.540 2.300 0.971 1.00 0.00 H new ATOM 0 HB2 CYS A 88 2.765 1.581 2.877 1.00 0.00 H new ATOM 0 HB3 CYS A 88 1.493 0.459 2.437 1.00 0.00 H new ATOM 27 N GLU A 89 -0.280 3.832 3.440 1.00 0.00 N ATOM 28 CA GLU A 89 -1.053 4.012 4.662 1.00 0.00 C ATOM 29 C GLU A 89 -2.466 3.442 4.492 1.00 0.00 C ATOM 30 O GLU A 89 -3.068 2.977 5.455 1.00 0.00 O ATOM 31 CB GLU A 89 -1.062 5.485 5.103 1.00 0.00 C ATOM 32 CG GLU A 89 0.318 6.175 5.127 1.00 0.00 C ATOM 33 CD GLU A 89 1.501 5.234 5.358 1.00 0.00 C ATOM 34 OE1 GLU A 89 1.666 4.802 6.518 1.00 0.00 O ATOM 35 OE2 GLU A 89 2.209 4.958 4.361 1.00 0.00 O ATOM 0 H GLU A 89 -0.064 4.693 2.938 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.572 3.452 5.464 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -1.717 6.043 4.434 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -1.498 5.546 6.100 1.00 0.00 H new ATOM 0 HG2 GLU A 89 0.465 6.695 4.181 1.00 0.00 H new ATOM 0 HG3 GLU A 89 0.316 6.933 5.910 1.00 0.00 H new ATOM 42 N ILE A 90 -2.967 3.448 3.252 1.00 0.00 N ATOM 43 CA ILE A 90 -4.164 2.725 2.839 1.00 0.00 C ATOM 44 C ILE A 90 -3.795 1.680 1.776 1.00 0.00 C ATOM 45 O ILE A 90 -4.590 1.396 0.883 1.00 0.00 O ATOM 46 CB ILE A 90 -5.237 3.726 2.361 1.00 0.00 C ATOM 47 CG1 ILE A 90 -4.731 4.599 1.196 1.00 0.00 C ATOM 48 CG2 ILE A 90 -5.688 4.596 3.544 1.00 0.00 C ATOM 49 CD1 ILE A 90 -5.838 5.460 0.583 1.00 0.00 C ATOM 0 H ILE A 90 -2.535 3.972 2.491 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.593 2.181 3.681 1.00 0.00 H new ATOM 0 HB ILE A 90 -6.089 3.161 1.983 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -3.929 5.245 1.552 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -4.305 3.958 0.424 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -6.446 5.303 3.207 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -6.106 3.960 4.325 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -4.832 5.142 3.941 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -5.427 6.055 -0.233 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -6.630 4.816 0.200 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -6.247 6.123 1.345 1.00 0.00 H new ATOM 61 N CYS A 91 -2.580 1.122 1.865 1.00 0.00 N ATOM 62 CA CYS A 91 -2.020 0.142 0.935 1.00 0.00 C ATOM 63 C CYS A 91 -2.290 0.533 -0.521 1.00 0.00 C ATOM 64 O CYS A 91 -2.862 -0.230 -1.296 1.00 0.00 O ATOM 65 CB CYS A 91 -2.518 -1.268 1.272 1.00 0.00 C ATOM 66 SG CYS A 91 -2.155 -1.819 2.956 1.00 0.00 S ATOM 0 H CYS A 91 -1.936 1.354 2.621 1.00 0.00 H new ATOM 0 HA CYS A 91 -0.936 0.135 1.051 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -3.596 -1.304 1.118 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -2.072 -1.973 0.570 1.00 0.00 H new ATOM 71 N ALA A 92 -1.881 1.750 -0.887 1.00 0.00 N ATOM 72 CA ALA A 92 -2.373 2.445 -2.071 1.00 0.00 C ATOM 73 C ALA A 92 -1.870 1.881 -3.407 1.00 0.00 C ATOM 74 O ALA A 92 -2.319 2.343 -4.454 1.00 0.00 O ATOM 75 CB ALA A 92 -1.997 3.924 -1.954 1.00 0.00 C ATOM 0 H ALA A 92 -1.190 2.284 -0.360 1.00 0.00 H new ATOM 0 HA ALA A 92 -3.453 2.300 -2.092 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -2.357 4.461 -2.831 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -2.453 4.346 -1.058 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -0.913 4.020 -1.889 1.00 0.00 H new ATOM 81 N TYR A 93 -0.924 0.937 -3.399 1.00 0.00 N ATOM 82 CA TYR A 93 -0.306 0.404 -4.606 1.00 0.00 C ATOM 83 C TYR A 93 -0.099 -1.095 -4.439 1.00 0.00 C ATOM 84 O TYR A 93 0.075 -1.561 -3.318 1.00 0.00 O ATOM 85 CB TYR A 93 1.046 1.089 -4.844 1.00 0.00 C ATOM 86 CG TYR A 93 0.979 2.602 -4.874 1.00 0.00 C ATOM 87 CD1 TYR A 93 0.514 3.264 -6.026 1.00 0.00 C ATOM 88 CD2 TYR A 93 1.352 3.347 -3.741 1.00 0.00 C ATOM 89 CE1 TYR A 93 0.421 4.666 -6.040 1.00 0.00 C ATOM 90 CE2 TYR A 93 1.240 4.748 -3.751 1.00 0.00 C ATOM 91 CZ TYR A 93 0.782 5.407 -4.904 1.00 0.00 C ATOM 92 OH TYR A 93 0.690 6.766 -4.926 1.00 0.00 O ATOM 0 H TYR A 93 -0.565 0.519 -2.540 1.00 0.00 H new ATOM 0 HA TYR A 93 -0.954 0.592 -5.462 1.00 0.00 H new ATOM 0 HB2 TYR A 93 1.739 0.783 -4.060 1.00 0.00 H new ATOM 0 HB3 TYR A 93 1.458 0.736 -5.789 1.00 0.00 H new ATOM 0 HD1 TYR A 93 0.229 2.695 -6.898 1.00 0.00 H new ATOM 0 HD2 TYR A 93 1.725 2.842 -2.862 1.00 0.00 H new ATOM 0 HE1 TYR A 93 0.071 5.174 -6.926 1.00 0.00 H new ATOM 0 HE2 TYR A 93 1.506 5.318 -2.873 1.00 0.00 H new ATOM 0 HH TYR A 93 0.976 7.127 -4.061 1.00 0.00 H new ATOM 102 N ALA A 94 -0.041 -1.839 -5.548 1.00 0.00 N ATOM 103 CA ALA A 94 0.253 -3.271 -5.537 1.00 0.00 C ATOM 104 C ALA A 94 1.564 -3.572 -4.800 1.00 0.00 C ATOM 105 O ALA A 94 1.693 -4.608 -4.151 1.00 0.00 O ATOM 106 CB ALA A 94 0.309 -3.791 -6.975 1.00 0.00 C ATOM 0 H ALA A 94 -0.198 -1.461 -6.482 1.00 0.00 H new ATOM 0 HA ALA A 94 -0.544 -3.783 -4.998 1.00 0.00 H new ATOM 0 HB1 ALA A 94 0.528 -4.859 -6.968 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -0.652 -3.621 -7.461 1.00 0.00 H new ATOM 0 HB3 ALA A 94 1.091 -3.264 -7.522 1.00 0.00 H new ATOM 112 N ALA A 95 2.533 -2.655 -4.891 1.00 0.00 N ATOM 113 CA ALA A 95 3.792 -2.733 -4.159 1.00 0.00 C ATOM 114 C ALA A 95 3.569 -2.896 -2.651 1.00 0.00 C ATOM 115 O ALA A 95 4.374 -3.534 -1.973 1.00 0.00 O ATOM 116 CB ALA A 95 4.619 -1.477 -4.443 1.00 0.00 C ATOM 0 H ALA A 95 2.459 -1.829 -5.484 1.00 0.00 H new ATOM 0 HA ALA A 95 4.331 -3.617 -4.500 1.00 0.00 H new ATOM 0 HB1 ALA A 95 5.561 -1.531 -3.898 1.00 0.00 H new ATOM 0 HB2 ALA A 95 4.822 -1.409 -5.512 1.00 0.00 H new ATOM 0 HB3 ALA A 95 4.064 -0.596 -4.122 1.00 0.00 H new ATOM 122 N CYS A 96 2.486 -2.322 -2.117 1.00 0.00 N ATOM 123 CA CYS A 96 2.122 -2.428 -0.713 1.00 0.00 C ATOM 124 C CYS A 96 1.586 -3.836 -0.451 1.00 0.00 C ATOM 125 O CYS A 96 0.389 -4.035 -0.261 1.00 0.00 O ATOM 126 CB CYS A 96 1.085 -1.360 -0.339 1.00 0.00 C ATOM 127 SG CYS A 96 1.510 0.350 -0.750 1.00 0.00 S ATOM 0 H CYS A 96 1.831 -1.763 -2.663 1.00 0.00 H new ATOM 0 HA CYS A 96 3.000 -2.256 -0.090 1.00 0.00 H new ATOM 0 HB2 CYS A 96 0.146 -1.607 -0.834 1.00 0.00 H new ATOM 0 HB3 CYS A 96 0.905 -1.419 0.734 1.00 0.00 H new ATOM 132 N THR A 97 2.479 -4.825 -0.464 1.00 0.00 N ATOM 133 CA THR A 97 2.134 -6.195 -0.124 1.00 0.00 C ATOM 134 C THR A 97 1.860 -6.318 1.381 1.00 0.00 C ATOM 135 O THR A 97 1.947 -5.346 2.130 1.00 0.00 O ATOM 136 CB THR A 97 3.222 -7.159 -0.629 1.00 0.00 C ATOM 137 OG1 THR A 97 2.796 -8.496 -0.439 1.00 0.00 O ATOM 138 CG2 THR A 97 4.573 -6.954 0.065 1.00 0.00 C ATOM 0 H THR A 97 3.460 -4.694 -0.711 1.00 0.00 H new ATOM 0 HA THR A 97 1.211 -6.480 -0.629 1.00 0.00 H new ATOM 0 HB THR A 97 3.368 -6.946 -1.688 1.00 0.00 H new ATOM 0 HG1 THR A 97 3.489 -9.109 -0.762 1.00 0.00 H new ATOM 0 HG21 THR A 97 5.298 -7.663 -0.334 1.00 0.00 H new ATOM 0 HG22 THR A 97 4.923 -5.937 -0.114 1.00 0.00 H new ATOM 0 HG23 THR A 97 4.460 -7.116 1.137 1.00 0.00 H new ATOM 146 N GLY A 98 1.522 -7.532 1.819 1.00 0.00 N ATOM 147 CA GLY A 98 1.120 -7.810 3.192 1.00 0.00 C ATOM 148 C GLY A 98 -0.082 -6.956 3.600 1.00 0.00 C ATOM 149 O GLY A 98 -0.149 -6.472 4.727 1.00 0.00 O ATOM 0 H GLY A 98 1.521 -8.358 1.220 1.00 0.00 H new ATOM 0 HA2 GLY A 98 0.870 -8.866 3.294 1.00 0.00 H new ATOM 0 HA3 GLY A 98 1.955 -7.613 3.865 1.00 0.00 H new ATOM 153 N CYS A 99 -1.030 -6.786 2.674 1.00 0.00 N ATOM 154 CA CYS A 99 -2.224 -5.962 2.831 1.00 0.00 C ATOM 155 C CYS A 99 -3.442 -6.766 2.386 1.00 0.00 C ATOM 156 O CYS A 99 -4.519 -6.602 3.039 1.00 0.00 O ATOM 157 CB CYS A 99 -2.097 -4.687 1.997 1.00 0.00 C ATOM 158 SG CYS A 99 -0.932 -3.463 2.642 1.00 0.00 S ATOM 159 OXT CYS A 99 -3.289 -7.536 1.387 1.00 0.00 O ATOM 0 H CYS A 99 -0.982 -7.237 1.761 1.00 0.00 H new ATOM 0 HA CYS A 99 -2.338 -5.677 3.877 1.00 0.00 H new ATOM 0 HB2 CYS A 99 -1.791 -4.961 0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 99 -3.080 -4.224 1.918 1.00 0.00 H new TER 164 CYS A 99