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 Set 1.1: A 87 THR OG1 : rot -31:sc= 0.768 USER MOD Set 1.2: A 97 THR OG1 : rot 36:sc= 1.18 USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 6.482 0.927 -0.846 1.00 0.00 N ATOM 2 CA THR A 87 5.532 0.789 -1.948 1.00 0.00 C ATOM 3 C THR A 87 4.162 1.320 -1.507 1.00 0.00 C ATOM 4 O THR A 87 3.176 0.583 -1.449 1.00 0.00 O ATOM 5 CB THR A 87 5.515 -0.662 -2.475 1.00 0.00 C ATOM 6 OG1 THR A 87 5.748 -1.608 -1.446 1.00 0.00 O ATOM 7 CG2 THR A 87 6.609 -0.854 -3.528 1.00 0.00 C ATOM 0 HA THR A 87 5.841 1.396 -2.799 1.00 0.00 H new ATOM 0 HB THR A 87 4.524 -0.826 -2.898 1.00 0.00 H new ATOM 0 HG1 THR A 87 6.330 -1.213 -0.764 1.00 0.00 H new ATOM 0 HG21 THR A 87 6.587 -1.881 -3.892 1.00 0.00 H new ATOM 0 HG22 THR A 87 6.438 -0.170 -4.360 1.00 0.00 H new ATOM 0 HG23 THR A 87 7.582 -0.647 -3.083 1.00 0.00 H new ATOM 17 N CYS A 88 4.103 2.619 -1.197 1.00 0.00 N ATOM 18 CA CYS A 88 2.923 3.299 -0.670 1.00 0.00 C ATOM 19 C CYS A 88 1.910 3.564 -1.787 1.00 0.00 C ATOM 20 O CYS A 88 1.512 4.705 -2.015 1.00 0.00 O ATOM 21 CB CYS A 88 3.328 4.624 -0.004 1.00 0.00 C ATOM 22 SG CYS A 88 4.501 4.567 1.372 1.00 0.00 S ATOM 0 H CYS A 88 4.902 3.243 -1.311 1.00 0.00 H new ATOM 0 HA CYS A 88 2.458 2.653 0.075 1.00 0.00 H new ATOM 0 HB2 CYS A 88 3.751 5.268 -0.775 1.00 0.00 H new ATOM 0 HB3 CYS A 88 2.419 5.108 0.353 1.00 0.00 H new ATOM 27 N GLU A 89 1.490 2.517 -2.496 1.00 0.00 N ATOM 28 CA GLU A 89 0.526 2.649 -3.573 1.00 0.00 C ATOM 29 C GLU A 89 -0.883 2.747 -2.984 1.00 0.00 C ATOM 30 O GLU A 89 -1.143 2.241 -1.890 1.00 0.00 O ATOM 31 CB GLU A 89 0.637 1.464 -4.541 1.00 0.00 C ATOM 32 CG GLU A 89 2.076 1.031 -4.863 1.00 0.00 C ATOM 33 CD GLU A 89 2.981 2.200 -5.240 1.00 0.00 C ATOM 34 OE1 GLU A 89 2.602 2.932 -6.179 1.00 0.00 O ATOM 35 OE2 GLU A 89 4.032 2.338 -4.576 1.00 0.00 O ATOM 0 H GLU A 89 1.810 1.562 -2.337 1.00 0.00 H new ATOM 0 HA GLU A 89 0.735 3.558 -4.137 1.00 0.00 H new ATOM 0 HB2 GLU A 89 0.103 0.614 -4.116 1.00 0.00 H new ATOM 0 HB3 GLU A 89 0.133 1.724 -5.472 1.00 0.00 H new ATOM 0 HG2 GLU A 89 2.497 0.517 -3.999 1.00 0.00 H new ATOM 0 HG3 GLU A 89 2.059 0.313 -5.683 1.00 0.00 H new ATOM 42 N ILE A 90 -1.808 3.369 -3.718 1.00 0.00 N ATOM 43 CA ILE A 90 -3.198 3.493 -3.297 1.00 0.00 C ATOM 44 C ILE A 90 -3.871 2.126 -3.475 1.00 0.00 C ATOM 45 O ILE A 90 -4.582 1.894 -4.450 1.00 0.00 O ATOM 46 CB ILE A 90 -3.899 4.629 -4.074 1.00 0.00 C ATOM 47 CG1 ILE A 90 -3.092 5.940 -3.956 1.00 0.00 C ATOM 48 CG2 ILE A 90 -5.322 4.841 -3.529 1.00 0.00 C ATOM 49 CD1 ILE A 90 -3.733 7.115 -4.702 1.00 0.00 C ATOM 0 H ILE A 90 -1.611 3.800 -4.621 1.00 0.00 H new ATOM 0 HA ILE A 90 -3.269 3.772 -2.246 1.00 0.00 H new ATOM 0 HB ILE A 90 -3.957 4.346 -5.125 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -2.988 6.201 -2.903 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -2.087 5.776 -4.345 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -5.808 5.644 -4.083 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -5.896 3.922 -3.644 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -5.271 5.108 -2.473 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -3.116 8.005 -4.578 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -3.813 6.873 -5.762 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -4.727 7.304 -4.297 1.00 0.00 H new ATOM 61 N CYS A 91 -3.607 1.208 -2.542 1.00 0.00 N ATOM 62 CA CYS A 91 -4.122 -0.155 -2.543 1.00 0.00 C ATOM 63 C CYS A 91 -4.635 -0.501 -1.146 1.00 0.00 C ATOM 64 O CYS A 91 -4.491 0.280 -0.210 1.00 0.00 O ATOM 65 CB CYS A 91 -3.007 -1.138 -2.927 1.00 0.00 C ATOM 66 SG CYS A 91 -2.195 -0.872 -4.518 1.00 0.00 S ATOM 0 H CYS A 91 -3.008 1.404 -1.740 1.00 0.00 H new ATOM 0 HA CYS A 91 -4.933 -0.230 -3.268 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -2.245 -1.108 -2.148 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -3.426 -2.144 -2.924 1.00 0.00 H new ATOM 71 N ALA A 92 -5.175 -1.715 -0.991 1.00 0.00 N ATOM 72 CA ALA A 92 -5.582 -2.256 0.301 1.00 0.00 C ATOM 73 C ALA A 92 -4.404 -2.375 1.279 1.00 0.00 C ATOM 74 O ALA A 92 -4.613 -2.460 2.488 1.00 0.00 O ATOM 75 CB ALA A 92 -6.241 -3.621 0.090 1.00 0.00 C ATOM 0 H ALA A 92 -5.341 -2.352 -1.770 1.00 0.00 H new ATOM 0 HA ALA A 92 -6.294 -1.563 0.749 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -6.547 -4.030 1.053 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -7.115 -3.508 -0.551 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -5.530 -4.299 -0.383 1.00 0.00 H new ATOM 81 N TYR A 93 -3.167 -2.401 0.770 1.00 0.00 N ATOM 82 CA TYR A 93 -1.961 -2.430 1.582 1.00 0.00 C ATOM 83 C TYR A 93 -1.777 -1.116 2.347 1.00 0.00 C ATOM 84 O TYR A 93 -0.955 -0.273 1.996 1.00 0.00 O ATOM 85 CB TYR A 93 -0.743 -2.721 0.711 1.00 0.00 C ATOM 86 CG TYR A 93 -0.653 -4.143 0.196 1.00 0.00 C ATOM 87 CD1 TYR A 93 -1.241 -4.499 -1.033 1.00 0.00 C ATOM 88 CD2 TYR A 93 0.029 -5.115 0.950 1.00 0.00 C ATOM 89 CE1 TYR A 93 -1.093 -5.803 -1.533 1.00 0.00 C ATOM 90 CE2 TYR A 93 0.165 -6.423 0.456 1.00 0.00 C ATOM 91 CZ TYR A 93 -0.380 -6.763 -0.793 1.00 0.00 C ATOM 92 OH TYR A 93 -0.222 -8.028 -1.275 1.00 0.00 O ATOM 0 H TYR A 93 -2.981 -2.402 -0.233 1.00 0.00 H new ATOM 0 HA TYR A 93 -2.065 -3.230 2.315 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.753 -2.041 -0.141 1.00 0.00 H new ATOM 0 HB3 TYR A 93 0.157 -2.500 1.285 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -1.807 -3.768 -1.592 1.00 0.00 H new ATOM 0 HD2 TYR A 93 0.449 -4.855 1.911 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -1.527 -6.069 -2.486 1.00 0.00 H new ATOM 0 HE2 TYR A 93 0.689 -7.168 1.037 1.00 0.00 H new ATOM 0 HH TYR A 93 0.297 -8.559 -0.636 1.00 0.00 H new ATOM 102 N ALA A 94 -2.535 -0.980 3.432 1.00 0.00 N ATOM 103 CA ALA A 94 -2.552 0.190 4.297 1.00 0.00 C ATOM 104 C ALA A 94 -1.153 0.540 4.811 1.00 0.00 C ATOM 105 O ALA A 94 -0.818 1.715 4.936 1.00 0.00 O ATOM 106 CB ALA A 94 -3.513 -0.055 5.461 1.00 0.00 C ATOM 0 H ALA A 94 -3.177 -1.710 3.742 1.00 0.00 H new ATOM 0 HA ALA A 94 -2.897 1.044 3.714 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -3.528 0.820 6.111 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -4.515 -0.236 5.073 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -3.182 -0.924 6.030 1.00 0.00 H new ATOM 112 N ALA A 95 -0.324 -0.467 5.105 1.00 0.00 N ATOM 113 CA ALA A 95 0.986 -0.291 5.731 1.00 0.00 C ATOM 114 C ALA A 95 2.058 0.253 4.772 1.00 0.00 C ATOM 115 O ALA A 95 3.223 -0.125 4.873 1.00 0.00 O ATOM 116 CB ALA A 95 1.415 -1.627 6.350 1.00 0.00 C ATOM 0 H ALA A 95 -0.550 -1.442 4.911 1.00 0.00 H new ATOM 0 HA ALA A 95 0.889 0.471 6.505 1.00 0.00 H new ATOM 0 HB1 ALA A 95 2.391 -1.513 6.821 1.00 0.00 H new ATOM 0 HB2 ALA A 95 0.684 -1.933 7.099 1.00 0.00 H new ATOM 0 HB3 ALA A 95 1.475 -2.386 5.570 1.00 0.00 H new ATOM 122 N CYS A 96 1.683 1.160 3.864 1.00 0.00 N ATOM 123 CA CYS A 96 2.572 1.939 3.005 1.00 0.00 C ATOM 124 C CYS A 96 3.615 1.081 2.273 1.00 0.00 C ATOM 125 O CYS A 96 4.721 1.543 2.005 1.00 0.00 O ATOM 126 CB CYS A 96 3.219 3.062 3.835 1.00 0.00 C ATOM 127 SG CYS A 96 3.309 4.706 3.073 1.00 0.00 S ATOM 0 H CYS A 96 0.700 1.380 3.702 1.00 0.00 H new ATOM 0 HA CYS A 96 1.972 2.381 2.210 1.00 0.00 H new ATOM 0 HB2 CYS A 96 2.667 3.152 4.770 1.00 0.00 H new ATOM 0 HB3 CYS A 96 4.232 2.752 4.092 1.00 0.00 H new ATOM 132 N THR A 97 3.288 -0.175 1.956 1.00 0.00 N ATOM 133 CA THR A 97 4.174 -1.118 1.287 1.00 0.00 C ATOM 134 C THR A 97 3.412 -2.411 1.025 1.00 0.00 C ATOM 135 O THR A 97 2.530 -2.770 1.801 1.00 0.00 O ATOM 136 CB THR A 97 5.471 -1.353 2.096 1.00 0.00 C ATOM 137 OG1 THR A 97 6.447 -0.430 1.664 1.00 0.00 O ATOM 138 CG2 THR A 97 6.107 -2.741 1.941 1.00 0.00 C ATOM 0 H THR A 97 2.372 -0.570 2.166 1.00 0.00 H new ATOM 0 HA THR A 97 4.492 -0.701 0.331 1.00 0.00 H new ATOM 0 HB THR A 97 5.171 -1.243 3.138 1.00 0.00 H new ATOM 0 HG1 THR A 97 6.017 0.425 1.451 1.00 0.00 H new ATOM 0 HG21 THR A 97 7.009 -2.798 2.550 1.00 0.00 H new ATOM 0 HG22 THR A 97 5.400 -3.504 2.268 1.00 0.00 H new ATOM 0 HG23 THR A 97 6.364 -2.909 0.895 1.00 0.00 H new ATOM 146 N GLY A 98 3.778 -3.110 -0.054 1.00 0.00 N ATOM 147 CA GLY A 98 3.349 -4.475 -0.329 1.00 0.00 C ATOM 148 C GLY A 98 2.531 -4.593 -1.612 1.00 0.00 C ATOM 149 O GLY A 98 2.339 -5.700 -2.108 1.00 0.00 O ATOM 0 H GLY A 98 4.394 -2.730 -0.773 1.00 0.00 H new ATOM 0 HA2 GLY A 98 4.226 -5.118 -0.403 1.00 0.00 H new ATOM 0 HA3 GLY A 98 2.755 -4.840 0.509 1.00 0.00 H new ATOM 153 N CYS A 99 2.060 -3.473 -2.169 1.00 0.00 N ATOM 154 CA CYS A 99 1.276 -3.495 -3.400 1.00 0.00 C ATOM 155 C CYS A 99 2.188 -3.431 -4.621 1.00 0.00 C ATOM 156 O CYS A 99 3.099 -2.546 -4.612 1.00 0.00 O ATOM 157 CB CYS A 99 0.292 -2.330 -3.428 1.00 0.00 C ATOM 158 SG CYS A 99 -0.976 -2.549 -4.700 1.00 0.00 S ATOM 159 OXT CYS A 99 1.967 -4.260 -5.558 1.00 0.00 O ATOM 0 H CYS A 99 2.210 -2.541 -1.784 1.00 0.00 H new ATOM 0 HA CYS A 99 0.718 -4.431 -3.428 1.00 0.00 H new ATOM 0 HB2 CYS A 99 -0.185 -2.234 -2.453 1.00 0.00 H new ATOM 0 HB3 CYS A 99 0.833 -1.402 -3.611 1.00 0.00 H new TER 164 CYS A 99