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 -23:sc= 0.316 USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 68:sc= 0.86 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 7.006 2.785 -4.137 1.00 0.00 N ATOM 2 CA THR A 87 5.832 3.225 -4.871 1.00 0.00 C ATOM 3 C THR A 87 4.582 2.865 -4.062 1.00 0.00 C ATOM 4 O THR A 87 3.821 1.985 -4.461 1.00 0.00 O ATOM 5 CB THR A 87 5.841 2.530 -6.239 1.00 0.00 C ATOM 6 OG1 THR A 87 5.987 1.140 -6.034 1.00 0.00 O ATOM 7 CG2 THR A 87 6.999 3.023 -7.111 1.00 0.00 C ATOM 0 HA THR A 87 5.834 4.304 -5.025 1.00 0.00 H new ATOM 0 HB THR A 87 4.906 2.759 -6.751 1.00 0.00 H new ATOM 0 HG1 THR A 87 6.404 0.980 -5.162 1.00 0.00 H new ATOM 0 HG21 THR A 87 6.975 2.510 -8.072 1.00 0.00 H new ATOM 0 HG22 THR A 87 6.903 4.097 -7.271 1.00 0.00 H new ATOM 0 HG23 THR A 87 7.945 2.814 -6.612 1.00 0.00 H new ATOM 17 N CYS A 88 4.408 3.510 -2.908 1.00 0.00 N ATOM 18 CA CYS A 88 3.370 3.190 -1.940 1.00 0.00 C ATOM 19 C CYS A 88 2.001 3.613 -2.469 1.00 0.00 C ATOM 20 O CYS A 88 1.491 4.677 -2.120 1.00 0.00 O ATOM 21 CB CYS A 88 3.681 3.869 -0.600 1.00 0.00 C ATOM 22 SG CYS A 88 5.155 3.266 0.261 1.00 0.00 S ATOM 0 H CYS A 88 5.001 4.287 -2.618 1.00 0.00 H new ATOM 0 HA CYS A 88 3.347 2.112 -1.781 1.00 0.00 H new ATOM 0 HB2 CYS A 88 3.796 4.939 -0.774 1.00 0.00 H new ATOM 0 HB3 CYS A 88 2.821 3.744 0.058 1.00 0.00 H new ATOM 27 N GLU A 89 1.406 2.778 -3.320 1.00 0.00 N ATOM 28 CA GLU A 89 0.057 2.981 -3.821 1.00 0.00 C ATOM 29 C GLU A 89 -0.933 3.015 -2.648 1.00 0.00 C ATOM 30 O GLU A 89 -0.760 2.301 -1.660 1.00 0.00 O ATOM 31 CB GLU A 89 -0.266 1.856 -4.816 1.00 0.00 C ATOM 32 CG GLU A 89 -1.648 1.992 -5.469 1.00 0.00 C ATOM 33 CD GLU A 89 -1.909 0.835 -6.426 1.00 0.00 C ATOM 34 OE1 GLU A 89 -1.505 0.968 -7.601 1.00 0.00 O ATOM 35 OE2 GLU A 89 -2.497 -0.165 -5.960 1.00 0.00 O ATOM 0 H GLU A 89 1.855 1.936 -3.681 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.025 3.936 -4.339 1.00 0.00 H new ATOM 0 HB2 GLU A 89 0.495 1.842 -5.596 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -0.210 0.898 -4.299 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -2.419 2.014 -4.699 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -1.709 2.937 -6.008 1.00 0.00 H new ATOM 42 N ILE A 90 -1.998 3.814 -2.772 1.00 0.00 N ATOM 43 CA ILE A 90 -3.120 3.795 -1.838 1.00 0.00 C ATOM 44 C ILE A 90 -3.888 2.492 -2.090 1.00 0.00 C ATOM 45 O ILE A 90 -4.901 2.471 -2.786 1.00 0.00 O ATOM 46 CB ILE A 90 -3.990 5.058 -2.004 1.00 0.00 C ATOM 47 CG1 ILE A 90 -3.126 6.325 -1.845 1.00 0.00 C ATOM 48 CG2 ILE A 90 -5.121 5.051 -0.961 1.00 0.00 C ATOM 49 CD1 ILE A 90 -3.920 7.624 -2.019 1.00 0.00 C ATOM 0 H ILE A 90 -2.103 4.493 -3.526 1.00 0.00 H new ATOM 0 HA ILE A 90 -2.783 3.815 -0.802 1.00 0.00 H new ATOM 0 HB ILE A 90 -4.427 5.060 -3.002 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -2.663 6.319 -0.858 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -2.318 6.300 -2.576 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -5.733 5.945 -1.082 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -5.740 4.165 -1.102 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -4.692 5.038 0.041 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -3.253 8.477 -1.895 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -4.361 7.650 -3.015 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -4.711 7.670 -1.271 1.00 0.00 H new ATOM 61 N CYS A 91 -3.335 1.393 -1.581 1.00 0.00 N ATOM 62 CA CYS A 91 -3.699 0.030 -1.940 1.00 0.00 C ATOM 63 C CYS A 91 -4.336 -0.692 -0.755 1.00 0.00 C ATOM 64 O CYS A 91 -4.324 -0.182 0.363 1.00 0.00 O ATOM 65 CB CYS A 91 -2.406 -0.669 -2.360 1.00 0.00 C ATOM 66 SG CYS A 91 -2.552 -2.292 -3.127 1.00 0.00 S ATOM 0 H CYS A 91 -2.594 1.432 -0.881 1.00 0.00 H new ATOM 0 HA CYS A 91 -4.431 0.023 -2.747 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -1.880 -0.014 -3.055 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -1.775 -0.769 -1.477 1.00 0.00 H new ATOM 71 N ALA A 92 -4.859 -1.903 -0.985 1.00 0.00 N ATOM 72 CA ALA A 92 -5.314 -2.807 0.064 1.00 0.00 C ATOM 73 C ALA A 92 -4.297 -2.888 1.206 1.00 0.00 C ATOM 74 O ALA A 92 -4.666 -2.796 2.376 1.00 0.00 O ATOM 75 CB ALA A 92 -5.571 -4.194 -0.534 1.00 0.00 C ATOM 0 H ALA A 92 -4.977 -2.283 -1.924 1.00 0.00 H new ATOM 0 HA ALA A 92 -6.243 -2.419 0.482 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -5.911 -4.871 0.250 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -6.336 -4.121 -1.307 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -4.649 -4.579 -0.970 1.00 0.00 H new ATOM 81 N TYR A 93 -3.006 -3.025 0.878 1.00 0.00 N ATOM 82 CA TYR A 93 -1.953 -2.884 1.873 1.00 0.00 C ATOM 83 C TYR A 93 -1.790 -1.405 2.220 1.00 0.00 C ATOM 84 O TYR A 93 -0.855 -0.741 1.780 1.00 0.00 O ATOM 85 CB TYR A 93 -0.641 -3.517 1.408 1.00 0.00 C ATOM 86 CG TYR A 93 -0.728 -4.954 0.915 1.00 0.00 C ATOM 87 CD1 TYR A 93 -1.608 -5.879 1.512 1.00 0.00 C ATOM 88 CD2 TYR A 93 0.092 -5.373 -0.150 1.00 0.00 C ATOM 89 CE1 TYR A 93 -1.692 -7.194 1.024 1.00 0.00 C ATOM 90 CE2 TYR A 93 0.007 -6.686 -0.639 1.00 0.00 C ATOM 91 CZ TYR A 93 -0.884 -7.597 -0.052 1.00 0.00 C ATOM 92 OH TYR A 93 -0.959 -8.871 -0.530 1.00 0.00 O ATOM 0 H TYR A 93 -2.674 -3.232 -0.064 1.00 0.00 H new ATOM 0 HA TYR A 93 -2.239 -3.426 2.774 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.230 -2.904 0.606 1.00 0.00 H new ATOM 0 HB3 TYR A 93 0.069 -3.480 2.234 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -2.220 -5.576 2.348 1.00 0.00 H new ATOM 0 HD2 TYR A 93 0.791 -4.680 -0.594 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -2.378 -7.895 1.476 1.00 0.00 H new ATOM 0 HE2 TYR A 93 0.628 -6.995 -1.467 1.00 0.00 H new ATOM 0 HH TYR A 93 -0.332 -8.978 -1.276 1.00 0.00 H new ATOM 102 N ALA A 94 -2.734 -0.907 3.016 1.00 0.00 N ATOM 103 CA ALA A 94 -2.885 0.503 3.349 1.00 0.00 C ATOM 104 C ALA A 94 -1.562 1.098 3.823 1.00 0.00 C ATOM 105 O ALA A 94 -1.117 2.126 3.316 1.00 0.00 O ATOM 106 CB ALA A 94 -3.981 0.664 4.406 1.00 0.00 C ATOM 0 H ALA A 94 -3.438 -1.496 3.461 1.00 0.00 H new ATOM 0 HA ALA A 94 -3.180 1.051 2.454 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -4.094 1.719 4.655 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -4.923 0.281 4.014 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -3.707 0.107 5.302 1.00 0.00 H new ATOM 112 N ALA A 95 -0.899 0.429 4.769 1.00 0.00 N ATOM 113 CA ALA A 95 0.403 0.845 5.274 1.00 0.00 C ATOM 114 C ALA A 95 1.523 0.462 4.297 1.00 0.00 C ATOM 115 O ALA A 95 2.518 -0.134 4.709 1.00 0.00 O ATOM 116 CB ALA A 95 0.619 0.228 6.661 1.00 0.00 C ATOM 0 H ALA A 95 -1.256 -0.421 5.206 1.00 0.00 H new ATOM 0 HA ALA A 95 0.430 1.931 5.365 1.00 0.00 H new ATOM 0 HB1 ALA A 95 1.591 0.534 7.048 1.00 0.00 H new ATOM 0 HB2 ALA A 95 -0.164 0.570 7.337 1.00 0.00 H new ATOM 0 HB3 ALA A 95 0.584 -0.859 6.585 1.00 0.00 H new ATOM 122 N CYS A 96 1.367 0.810 3.014 1.00 0.00 N ATOM 123 CA CYS A 96 2.300 0.601 1.906 1.00 0.00 C ATOM 124 C CYS A 96 2.649 -0.868 1.637 1.00 0.00 C ATOM 125 O CYS A 96 2.323 -1.397 0.580 1.00 0.00 O ATOM 126 CB CYS A 96 3.567 1.436 2.095 1.00 0.00 C ATOM 127 SG CYS A 96 4.685 1.286 0.685 1.00 0.00 S ATOM 0 H CYS A 96 0.518 1.282 2.702 1.00 0.00 H new ATOM 0 HA CYS A 96 1.771 0.941 1.015 1.00 0.00 H new ATOM 0 HB2 CYS A 96 3.295 2.482 2.234 1.00 0.00 H new ATOM 0 HB3 CYS A 96 4.081 1.117 3.002 1.00 0.00 H new ATOM 132 N THR A 97 3.362 -1.493 2.578 1.00 0.00 N ATOM 133 CA THR A 97 3.857 -2.865 2.628 1.00 0.00 C ATOM 134 C THR A 97 3.489 -3.722 1.409 1.00 0.00 C ATOM 135 O THR A 97 2.546 -4.508 1.461 1.00 0.00 O ATOM 136 CB THR A 97 3.385 -3.494 3.949 1.00 0.00 C ATOM 137 OG1 THR A 97 3.683 -2.621 5.025 1.00 0.00 O ATOM 138 CG2 THR A 97 4.090 -4.824 4.238 1.00 0.00 C ATOM 0 H THR A 97 3.636 -0.987 3.420 1.00 0.00 H new ATOM 0 HA THR A 97 4.946 -2.831 2.590 1.00 0.00 H new ATOM 0 HB THR A 97 2.313 -3.667 3.852 1.00 0.00 H new ATOM 0 HG1 THR A 97 3.130 -1.815 4.955 1.00 0.00 H new ATOM 0 HG21 THR A 97 3.725 -5.232 5.181 1.00 0.00 H new ATOM 0 HG22 THR A 97 3.882 -5.529 3.433 1.00 0.00 H new ATOM 0 HG23 THR A 97 5.165 -4.659 4.306 1.00 0.00 H new ATOM 146 N GLY A 98 4.267 -3.600 0.328 1.00 0.00 N ATOM 147 CA GLY A 98 4.191 -4.495 -0.821 1.00 0.00 C ATOM 148 C GLY A 98 3.363 -3.950 -1.986 1.00 0.00 C ATOM 149 O GLY A 98 3.457 -4.489 -3.086 1.00 0.00 O ATOM 0 H GLY A 98 4.972 -2.869 0.230 1.00 0.00 H new ATOM 0 HA2 GLY A 98 5.201 -4.702 -1.174 1.00 0.00 H new ATOM 0 HA3 GLY A 98 3.764 -5.445 -0.500 1.00 0.00 H new ATOM 153 N CYS A 99 2.557 -2.905 -1.775 1.00 0.00 N ATOM 154 CA CYS A 99 1.714 -2.329 -2.818 1.00 0.00 C ATOM 155 C CYS A 99 1.495 -0.836 -2.569 1.00 0.00 C ATOM 156 O CYS A 99 0.707 -0.509 -1.628 1.00 0.00 O ATOM 157 CB CYS A 99 0.381 -3.075 -2.875 1.00 0.00 C ATOM 158 SG CYS A 99 -0.741 -2.445 -4.138 1.00 0.00 S ATOM 159 OXT CYS A 99 2.116 -0.021 -3.319 1.00 0.00 O ATOM 0 H CYS A 99 2.473 -2.436 -0.873 1.00 0.00 H new ATOM 0 HA CYS A 99 2.215 -2.436 -3.780 1.00 0.00 H new ATOM 0 HB2 CYS A 99 0.572 -4.131 -3.064 1.00 0.00 H new ATOM 0 HB3 CYS A 99 -0.106 -3.009 -1.902 1.00 0.00 H new TER 164 CYS A 99