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 -55:sc= 0.575 USER MOD Single : A 93 TYR OH : rot -79:sc= 0.917 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0.308 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 2.698 5.700 -0.376 1.00 0.00 N ATOM 2 CA THR A 87 1.433 5.938 0.319 1.00 0.00 C ATOM 3 C THR A 87 0.795 4.592 0.699 1.00 0.00 C ATOM 4 O THR A 87 -0.317 4.257 0.280 1.00 0.00 O ATOM 5 CB THR A 87 0.522 6.882 -0.493 1.00 0.00 C ATOM 6 OG1 THR A 87 -0.781 6.901 0.052 1.00 0.00 O ATOM 7 CG2 THR A 87 0.425 6.530 -1.978 1.00 0.00 C ATOM 0 HA THR A 87 1.608 6.468 1.256 1.00 0.00 H new ATOM 0 HB THR A 87 0.991 7.864 -0.423 1.00 0.00 H new ATOM 0 HG1 THR A 87 -1.129 5.986 0.099 1.00 0.00 H new ATOM 0 HG21 THR A 87 -0.233 7.240 -2.478 1.00 0.00 H new ATOM 0 HG22 THR A 87 1.417 6.575 -2.428 1.00 0.00 H new ATOM 0 HG23 THR A 87 0.023 5.523 -2.088 1.00 0.00 H new ATOM 17 N CYS A 88 1.511 3.823 1.523 1.00 0.00 N ATOM 18 CA CYS A 88 1.124 2.477 1.913 1.00 0.00 C ATOM 19 C CYS A 88 0.281 2.462 3.182 1.00 0.00 C ATOM 20 O CYS A 88 -0.275 1.422 3.516 1.00 0.00 O ATOM 21 CB CYS A 88 2.356 1.576 2.056 1.00 0.00 C ATOM 22 SG CYS A 88 3.258 1.227 0.525 1.00 0.00 S ATOM 0 H CYS A 88 2.389 4.129 1.941 1.00 0.00 H new ATOM 0 HA CYS A 88 0.497 2.079 1.115 1.00 0.00 H new ATOM 0 HB2 CYS A 88 3.043 2.041 2.762 1.00 0.00 H new ATOM 0 HB3 CYS A 88 2.041 0.629 2.494 1.00 0.00 H new ATOM 27 N GLU A 89 0.116 3.607 3.855 1.00 0.00 N ATOM 28 CA GLU A 89 -0.802 3.728 4.983 1.00 0.00 C ATOM 29 C GLU A 89 -2.198 3.235 4.573 1.00 0.00 C ATOM 30 O GLU A 89 -2.847 2.505 5.316 1.00 0.00 O ATOM 31 CB GLU A 89 -0.804 5.185 5.478 1.00 0.00 C ATOM 32 CG GLU A 89 -1.364 5.350 6.902 1.00 0.00 C ATOM 33 CD GLU A 89 -2.871 5.130 7.008 1.00 0.00 C ATOM 34 OE1 GLU A 89 -3.586 5.669 6.136 1.00 0.00 O ATOM 35 OE2 GLU A 89 -3.280 4.445 7.969 1.00 0.00 O ATOM 0 H GLU A 89 0.614 4.469 3.631 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.477 3.100 5.813 1.00 0.00 H new ATOM 0 HB2 GLU A 89 0.215 5.571 5.450 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -1.394 5.793 4.792 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -0.858 4.647 7.564 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -1.128 6.352 7.260 1.00 0.00 H new ATOM 42 N ILE A 90 -2.628 3.604 3.361 1.00 0.00 N ATOM 43 CA ILE A 90 -3.889 3.170 2.767 1.00 0.00 C ATOM 44 C ILE A 90 -3.680 2.021 1.768 1.00 0.00 C ATOM 45 O ILE A 90 -4.561 1.759 0.955 1.00 0.00 O ATOM 46 CB ILE A 90 -4.584 4.378 2.102 1.00 0.00 C ATOM 47 CG1 ILE A 90 -3.719 4.990 0.983 1.00 0.00 C ATOM 48 CG2 ILE A 90 -4.929 5.434 3.162 1.00 0.00 C ATOM 49 CD1 ILE A 90 -4.477 6.031 0.155 1.00 0.00 C ATOM 0 H ILE A 90 -2.094 4.227 2.755 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.533 2.781 3.556 1.00 0.00 H new ATOM 0 HB ILE A 90 -5.505 4.024 1.640 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -2.837 5.454 1.424 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -3.366 4.195 0.326 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -5.419 6.283 2.684 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -5.598 4.999 3.904 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -4.015 5.771 3.651 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -3.820 6.429 -0.618 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -5.345 5.564 -0.311 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -4.807 6.842 0.804 1.00 0.00 H new ATOM 61 N CYS A 91 -2.514 1.358 1.803 1.00 0.00 N ATOM 62 CA CYS A 91 -2.077 0.336 0.850 1.00 0.00 C ATOM 63 C CYS A 91 -2.518 0.652 -0.582 1.00 0.00 C ATOM 64 O CYS A 91 -3.205 -0.137 -1.224 1.00 0.00 O ATOM 65 CB CYS A 91 -2.504 -1.060 1.319 1.00 0.00 C ATOM 66 SG CYS A 91 -1.550 -1.676 2.722 1.00 0.00 S ATOM 0 H CYS A 91 -1.821 1.530 2.531 1.00 0.00 H new ATOM 0 HA CYS A 91 -0.987 0.344 0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -3.559 -1.035 1.591 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -2.405 -1.759 0.488 1.00 0.00 H new ATOM 71 N ALA A 92 -2.111 1.826 -1.081 1.00 0.00 N ATOM 72 CA ALA A 92 -2.635 2.382 -2.323 1.00 0.00 C ATOM 73 C ALA A 92 -2.452 1.463 -3.537 1.00 0.00 C ATOM 74 O ALA A 92 -3.314 1.426 -4.412 1.00 0.00 O ATOM 75 CB ALA A 92 -1.960 3.728 -2.588 1.00 0.00 C ATOM 0 H ALA A 92 -1.409 2.413 -0.631 1.00 0.00 H new ATOM 0 HA ALA A 92 -3.711 2.499 -2.191 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -2.345 4.152 -3.515 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -2.170 4.409 -1.763 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -0.883 3.584 -2.675 1.00 0.00 H new ATOM 81 N TYR A 93 -1.304 0.786 -3.633 1.00 0.00 N ATOM 82 CA TYR A 93 -0.922 -0.008 -4.795 1.00 0.00 C ATOM 83 C TYR A 93 -0.208 -1.280 -4.344 1.00 0.00 C ATOM 84 O TYR A 93 0.359 -1.315 -3.256 1.00 0.00 O ATOM 85 CB TYR A 93 -0.067 0.836 -5.754 1.00 0.00 C ATOM 86 CG TYR A 93 0.786 1.905 -5.090 1.00 0.00 C ATOM 87 CD1 TYR A 93 1.906 1.548 -4.317 1.00 0.00 C ATOM 88 CD2 TYR A 93 0.439 3.263 -5.226 1.00 0.00 C ATOM 89 CE1 TYR A 93 2.662 2.540 -3.666 1.00 0.00 C ATOM 90 CE2 TYR A 93 1.186 4.252 -4.566 1.00 0.00 C ATOM 91 CZ TYR A 93 2.289 3.891 -3.778 1.00 0.00 C ATOM 92 OH TYR A 93 2.990 4.859 -3.122 1.00 0.00 O ATOM 0 H TYR A 93 -0.605 0.777 -2.890 1.00 0.00 H new ATOM 0 HA TYR A 93 -1.814 -0.313 -5.343 1.00 0.00 H new ATOM 0 HB2 TYR A 93 0.587 0.169 -6.315 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -0.727 1.317 -6.476 1.00 0.00 H new ATOM 0 HD1 TYR A 93 2.186 0.509 -4.223 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -0.404 3.545 -5.840 1.00 0.00 H new ATOM 0 HE1 TYR A 93 3.527 2.264 -3.081 1.00 0.00 H new ATOM 0 HE2 TYR A 93 0.911 5.292 -4.665 1.00 0.00 H new ATOM 0 HH TYR A 93 2.716 4.880 -2.181 1.00 0.00 H new ATOM 102 N ALA A 94 -0.228 -2.313 -5.195 1.00 0.00 N ATOM 103 CA ALA A 94 0.188 -3.680 -4.883 1.00 0.00 C ATOM 104 C ALA A 94 1.577 -3.786 -4.246 1.00 0.00 C ATOM 105 O ALA A 94 1.810 -4.677 -3.433 1.00 0.00 O ATOM 106 CB ALA A 94 0.125 -4.525 -6.158 1.00 0.00 C ATOM 0 H ALA A 94 -0.548 -2.212 -6.158 1.00 0.00 H new ATOM 0 HA ALA A 94 -0.506 -4.054 -4.130 1.00 0.00 H new ATOM 0 HB1 ALA A 94 0.434 -5.546 -5.934 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -0.896 -4.530 -6.541 1.00 0.00 H new ATOM 0 HB3 ALA A 94 0.792 -4.101 -6.909 1.00 0.00 H new ATOM 112 N ALA A 95 2.505 -2.892 -4.611 1.00 0.00 N ATOM 113 CA ALA A 95 3.833 -2.845 -4.004 1.00 0.00 C ATOM 114 C ALA A 95 3.741 -2.772 -2.476 1.00 0.00 C ATOM 115 O ALA A 95 4.572 -3.346 -1.771 1.00 0.00 O ATOM 116 CB ALA A 95 4.622 -1.658 -4.564 1.00 0.00 C ATOM 0 H ALA A 95 2.354 -2.186 -5.332 1.00 0.00 H new ATOM 0 HA ALA A 95 4.361 -3.765 -4.255 1.00 0.00 H new ATOM 0 HB1 ALA A 95 5.611 -1.630 -4.106 1.00 0.00 H new ATOM 0 HB2 ALA A 95 4.725 -1.766 -5.644 1.00 0.00 H new ATOM 0 HB3 ALA A 95 4.093 -0.732 -4.341 1.00 0.00 H new ATOM 122 N CYS A 96 2.710 -2.096 -1.960 1.00 0.00 N ATOM 123 CA CYS A 96 2.349 -2.108 -0.551 1.00 0.00 C ATOM 124 C CYS A 96 1.780 -3.488 -0.214 1.00 0.00 C ATOM 125 O CYS A 96 0.574 -3.645 -0.036 1.00 0.00 O ATOM 126 CB CYS A 96 1.321 -1.006 -0.262 1.00 0.00 C ATOM 127 SG CYS A 96 1.758 0.663 -0.801 1.00 0.00 S ATOM 0 H CYS A 96 2.094 -1.515 -2.528 1.00 0.00 H new ATOM 0 HA CYS A 96 3.225 -1.914 0.068 1.00 0.00 H new ATOM 0 HB2 CYS A 96 0.380 -1.283 -0.738 1.00 0.00 H new ATOM 0 HB3 CYS A 96 1.140 -0.981 0.813 1.00 0.00 H new ATOM 132 N THR A 97 2.652 -4.496 -0.172 1.00 0.00 N ATOM 133 CA THR A 97 2.269 -5.884 0.034 1.00 0.00 C ATOM 134 C THR A 97 1.781 -6.126 1.470 1.00 0.00 C ATOM 135 O THR A 97 1.560 -5.195 2.246 1.00 0.00 O ATOM 136 CB THR A 97 3.426 -6.804 -0.398 1.00 0.00 C ATOM 137 OG1 THR A 97 3.019 -8.161 -0.360 1.00 0.00 O ATOM 138 CG2 THR A 97 4.678 -6.633 0.468 1.00 0.00 C ATOM 0 H THR A 97 3.657 -4.364 -0.282 1.00 0.00 H new ATOM 0 HA THR A 97 1.414 -6.129 -0.596 1.00 0.00 H new ATOM 0 HB THR A 97 3.684 -6.514 -1.417 1.00 0.00 H new ATOM 0 HG1 THR A 97 3.764 -8.734 -0.639 1.00 0.00 H new ATOM 0 HG21 THR A 97 5.459 -7.307 0.116 1.00 0.00 H new ATOM 0 HG22 THR A 97 5.030 -5.603 0.400 1.00 0.00 H new ATOM 0 HG23 THR A 97 4.438 -6.867 1.505 1.00 0.00 H new ATOM 146 N GLY A 98 1.566 -7.394 1.824 1.00 0.00 N ATOM 147 CA GLY A 98 0.899 -7.787 3.059 1.00 0.00 C ATOM 148 C GLY A 98 -0.604 -7.550 2.919 1.00 0.00 C ATOM 149 O GLY A 98 -1.393 -8.489 2.991 1.00 0.00 O ATOM 0 H GLY A 98 1.856 -8.186 1.250 1.00 0.00 H new ATOM 0 HA2 GLY A 98 1.095 -8.838 3.273 1.00 0.00 H new ATOM 0 HA3 GLY A 98 1.293 -7.212 3.897 1.00 0.00 H new ATOM 153 N CYS A 99 -0.991 -6.297 2.668 1.00 0.00 N ATOM 154 CA CYS A 99 -2.321 -5.947 2.181 1.00 0.00 C ATOM 155 C CYS A 99 -2.661 -6.765 0.932 1.00 0.00 C ATOM 156 O CYS A 99 -1.740 -6.923 0.071 1.00 0.00 O ATOM 157 CB CYS A 99 -2.375 -4.456 1.851 1.00 0.00 C ATOM 158 SG CYS A 99 -2.612 -3.370 3.272 1.00 0.00 S ATOM 159 OXT CYS A 99 -3.847 -7.209 0.837 1.00 0.00 O ATOM 0 H CYS A 99 -0.381 -5.490 2.800 1.00 0.00 H new ATOM 0 HA CYS A 99 -3.050 -6.172 2.959 1.00 0.00 H new ATOM 0 HB2 CYS A 99 -1.449 -4.176 1.349 1.00 0.00 H new ATOM 0 HB3 CYS A 99 -3.185 -4.285 1.143 1.00 0.00 H new TER 164 CYS A 99