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 180:sc= 1.06 USER MOD Set 1.2: A 93 TYR OH : rot -176:sc= 1.17 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0.0362 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 3.767 5.945 3.306 1.00 0.00 N ATOM 2 CA THR A 87 3.298 6.145 1.938 1.00 0.00 C ATOM 3 C THR A 87 2.240 5.102 1.552 1.00 0.00 C ATOM 4 O THR A 87 1.304 5.403 0.814 1.00 0.00 O ATOM 5 CB THR A 87 4.497 6.195 0.974 1.00 0.00 C ATOM 6 OG1 THR A 87 4.055 6.525 -0.328 1.00 0.00 O ATOM 7 CG2 THR A 87 5.295 4.886 0.928 1.00 0.00 C ATOM 0 HA THR A 87 2.793 7.108 1.865 1.00 0.00 H new ATOM 0 HB THR A 87 5.169 6.963 1.356 1.00 0.00 H new ATOM 0 HG1 THR A 87 4.823 6.556 -0.936 1.00 0.00 H new ATOM 0 HG21 THR A 87 6.125 4.990 0.229 1.00 0.00 H new ATOM 0 HG22 THR A 87 5.683 4.661 1.922 1.00 0.00 H new ATOM 0 HG23 THR A 87 4.645 4.075 0.600 1.00 0.00 H new ATOM 17 N CYS A 88 2.339 3.883 2.094 1.00 0.00 N ATOM 18 CA CYS A 88 1.332 2.837 1.932 1.00 0.00 C ATOM 19 C CYS A 88 0.108 3.133 2.815 1.00 0.00 C ATOM 20 O CYS A 88 -0.337 2.265 3.561 1.00 0.00 O ATOM 21 CB CYS A 88 1.962 1.472 2.272 1.00 0.00 C ATOM 22 SG CYS A 88 3.060 0.790 1.007 1.00 0.00 S ATOM 0 H CYS A 88 3.134 3.595 2.665 1.00 0.00 H new ATOM 0 HA CYS A 88 0.987 2.811 0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 88 2.523 1.571 3.201 1.00 0.00 H new ATOM 0 HB3 CYS A 88 1.161 0.757 2.458 1.00 0.00 H new ATOM 27 N GLU A 89 -0.453 4.345 2.712 1.00 0.00 N ATOM 28 CA GLU A 89 -1.439 4.897 3.640 1.00 0.00 C ATOM 29 C GLU A 89 -2.570 3.909 3.930 1.00 0.00 C ATOM 30 O GLU A 89 -2.856 3.600 5.083 1.00 0.00 O ATOM 31 CB GLU A 89 -2.010 6.206 3.078 1.00 0.00 C ATOM 32 CG GLU A 89 -0.953 7.314 2.983 1.00 0.00 C ATOM 33 CD GLU A 89 -1.557 8.612 2.459 1.00 0.00 C ATOM 34 OE1 GLU A 89 -1.988 8.601 1.286 1.00 0.00 O ATOM 35 OE2 GLU A 89 -1.589 9.585 3.243 1.00 0.00 O ATOM 0 H GLU A 89 -0.223 4.987 1.954 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.931 5.095 4.584 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -2.428 6.021 2.089 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -2.830 6.543 3.712 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -0.514 7.486 3.966 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -0.146 6.994 2.324 1.00 0.00 H new ATOM 42 N ILE A 90 -3.203 3.418 2.864 1.00 0.00 N ATOM 43 CA ILE A 90 -4.211 2.367 2.912 1.00 0.00 C ATOM 44 C ILE A 90 -3.724 1.184 2.071 1.00 0.00 C ATOM 45 O ILE A 90 -4.505 0.553 1.365 1.00 0.00 O ATOM 46 CB ILE A 90 -5.569 2.927 2.441 1.00 0.00 C ATOM 47 CG1 ILE A 90 -5.473 3.573 1.043 1.00 0.00 C ATOM 48 CG2 ILE A 90 -6.090 3.939 3.472 1.00 0.00 C ATOM 49 CD1 ILE A 90 -6.849 3.888 0.448 1.00 0.00 C ATOM 0 H ILE A 90 -3.021 3.752 1.918 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.360 2.009 3.931 1.00 0.00 H new ATOM 0 HB ILE A 90 -6.270 2.096 2.359 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -4.890 4.492 1.110 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -4.935 2.903 0.372 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -7.050 4.335 3.140 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -6.215 3.445 4.436 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -5.376 4.756 3.573 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -6.725 4.341 -0.536 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -7.424 2.967 0.353 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -7.378 4.581 1.102 1.00 0.00 H new ATOM 61 N CYS A 91 -2.413 0.918 2.113 1.00 0.00 N ATOM 62 CA CYS A 91 -1.738 -0.016 1.216 1.00 0.00 C ATOM 63 C CYS A 91 -2.138 0.266 -0.235 1.00 0.00 C ATOM 64 O CYS A 91 -2.561 -0.620 -0.972 1.00 0.00 O ATOM 65 CB CYS A 91 -1.971 -1.468 1.646 1.00 0.00 C ATOM 66 SG CYS A 91 -1.394 -1.843 3.314 1.00 0.00 S ATOM 0 H CYS A 91 -1.784 1.356 2.785 1.00 0.00 H new ATOM 0 HA CYS A 91 -0.661 0.137 1.281 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -3.037 -1.688 1.584 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -1.467 -2.130 0.941 1.00 0.00 H new ATOM 71 N ALA A 92 -2.018 1.539 -0.625 1.00 0.00 N ATOM 72 CA ALA A 92 -2.608 2.073 -1.845 1.00 0.00 C ATOM 73 C ALA A 92 -2.024 1.451 -3.116 1.00 0.00 C ATOM 74 O ALA A 92 -2.733 1.297 -4.108 1.00 0.00 O ATOM 75 CB ALA A 92 -2.423 3.593 -1.860 1.00 0.00 C ATOM 0 H ALA A 92 -1.499 2.234 -0.089 1.00 0.00 H new ATOM 0 HA ALA A 92 -3.667 1.816 -1.842 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -2.861 4.004 -2.770 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -2.916 4.028 -0.991 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -1.360 3.830 -1.830 1.00 0.00 H new ATOM 81 N TYR A 93 -0.726 1.144 -3.110 1.00 0.00 N ATOM 82 CA TYR A 93 -0.008 0.703 -4.301 1.00 0.00 C ATOM 83 C TYR A 93 0.079 -0.820 -4.303 1.00 0.00 C ATOM 84 O TYR A 93 0.190 -1.425 -3.241 1.00 0.00 O ATOM 85 CB TYR A 93 1.412 1.291 -4.313 1.00 0.00 C ATOM 86 CG TYR A 93 1.555 2.684 -3.730 1.00 0.00 C ATOM 87 CD1 TYR A 93 0.724 3.735 -4.163 1.00 0.00 C ATOM 88 CD2 TYR A 93 2.517 2.923 -2.730 1.00 0.00 C ATOM 89 CE1 TYR A 93 0.816 5.000 -3.554 1.00 0.00 C ATOM 90 CE2 TYR A 93 2.592 4.179 -2.110 1.00 0.00 C ATOM 91 CZ TYR A 93 1.744 5.220 -2.523 1.00 0.00 C ATOM 92 OH TYR A 93 1.825 6.446 -1.935 1.00 0.00 O ATOM 0 H TYR A 93 -0.143 1.195 -2.274 1.00 0.00 H new ATOM 0 HA TYR A 93 -0.544 1.047 -5.186 1.00 0.00 H new ATOM 0 HB2 TYR A 93 2.068 0.618 -3.761 1.00 0.00 H new ATOM 0 HB3 TYR A 93 1.768 1.310 -5.343 1.00 0.00 H new ATOM 0 HD1 TYR A 93 0.016 3.570 -4.962 1.00 0.00 H new ATOM 0 HD2 TYR A 93 3.199 2.137 -2.440 1.00 0.00 H new ATOM 0 HE1 TYR A 93 0.172 5.803 -3.880 1.00 0.00 H new ATOM 0 HE2 TYR A 93 3.303 4.346 -1.314 1.00 0.00 H new ATOM 0 HH TYR A 93 2.561 6.450 -1.288 1.00 0.00 H new ATOM 102 N ALA A 94 0.126 -1.439 -5.486 1.00 0.00 N ATOM 103 CA ALA A 94 0.342 -2.879 -5.618 1.00 0.00 C ATOM 104 C ALA A 94 1.596 -3.335 -4.858 1.00 0.00 C ATOM 105 O ALA A 94 1.630 -4.430 -4.303 1.00 0.00 O ATOM 106 CB ALA A 94 0.445 -3.243 -7.101 1.00 0.00 C ATOM 0 H ALA A 94 0.015 -0.955 -6.377 1.00 0.00 H new ATOM 0 HA ALA A 94 -0.508 -3.399 -5.175 1.00 0.00 H new ATOM 0 HB1 ALA A 94 0.606 -4.316 -7.202 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -0.479 -2.965 -7.609 1.00 0.00 H new ATOM 0 HB3 ALA A 94 1.281 -2.707 -7.550 1.00 0.00 H new ATOM 112 N ALA A 95 2.625 -2.481 -4.826 1.00 0.00 N ATOM 113 CA ALA A 95 3.849 -2.718 -4.073 1.00 0.00 C ATOM 114 C ALA A 95 3.577 -2.964 -2.584 1.00 0.00 C ATOM 115 O ALA A 95 4.320 -3.701 -1.937 1.00 0.00 O ATOM 116 CB ALA A 95 4.792 -1.525 -4.254 1.00 0.00 C ATOM 0 H ALA A 95 2.625 -1.595 -5.331 1.00 0.00 H new ATOM 0 HA ALA A 95 4.315 -3.623 -4.462 1.00 0.00 H new ATOM 0 HB1 ALA A 95 5.710 -1.698 -3.692 1.00 0.00 H new ATOM 0 HB2 ALA A 95 5.031 -1.407 -5.311 1.00 0.00 H new ATOM 0 HB3 ALA A 95 4.308 -0.620 -3.888 1.00 0.00 H new ATOM 122 N CYS A 96 2.524 -2.353 -2.029 1.00 0.00 N ATOM 123 CA CYS A 96 2.143 -2.490 -0.629 1.00 0.00 C ATOM 124 C CYS A 96 1.470 -3.849 -0.425 1.00 0.00 C ATOM 125 O CYS A 96 0.284 -3.930 -0.114 1.00 0.00 O ATOM 126 CB CYS A 96 1.202 -1.349 -0.215 1.00 0.00 C ATOM 127 SG CYS A 96 1.760 0.338 -0.552 1.00 0.00 S ATOM 0 H CYS A 96 1.904 -1.738 -2.556 1.00 0.00 H new ATOM 0 HA CYS A 96 3.033 -2.432 -0.002 1.00 0.00 H new ATOM 0 HB2 CYS A 96 0.247 -1.497 -0.720 1.00 0.00 H new ATOM 0 HB3 CYS A 96 1.014 -1.436 0.855 1.00 0.00 H new ATOM 132 N THR A 97 2.227 -4.927 -0.629 1.00 0.00 N ATOM 133 CA THR A 97 1.733 -6.280 -0.441 1.00 0.00 C ATOM 134 C THR A 97 1.639 -6.613 1.052 1.00 0.00 C ATOM 135 O THR A 97 1.950 -5.793 1.914 1.00 0.00 O ATOM 136 CB THR A 97 2.594 -7.274 -1.240 1.00 0.00 C ATOM 137 OG1 THR A 97 2.003 -8.560 -1.193 1.00 0.00 O ATOM 138 CG2 THR A 97 4.037 -7.363 -0.728 1.00 0.00 C ATOM 0 H THR A 97 3.201 -4.881 -0.930 1.00 0.00 H new ATOM 0 HA THR A 97 0.720 -6.362 -0.834 1.00 0.00 H new ATOM 0 HB THR A 97 2.636 -6.904 -2.264 1.00 0.00 H new ATOM 0 HG1 THR A 97 2.552 -9.191 -1.704 1.00 0.00 H new ATOM 0 HG21 THR A 97 4.594 -8.080 -1.332 1.00 0.00 H new ATOM 0 HG22 THR A 97 4.510 -6.383 -0.800 1.00 0.00 H new ATOM 0 HG23 THR A 97 4.035 -7.689 0.312 1.00 0.00 H new ATOM 146 N GLY A 98 1.209 -7.840 1.351 1.00 0.00 N ATOM 147 CA GLY A 98 1.008 -8.318 2.713 1.00 0.00 C ATOM 148 C GLY A 98 0.026 -7.434 3.483 1.00 0.00 C ATOM 149 O GLY A 98 0.216 -7.186 4.671 1.00 0.00 O ATOM 0 H GLY A 98 0.988 -8.537 0.640 1.00 0.00 H new ATOM 0 HA2 GLY A 98 0.634 -9.342 2.688 1.00 0.00 H new ATOM 0 HA3 GLY A 98 1.964 -8.341 3.236 1.00 0.00 H new ATOM 153 N CYS A 99 -1.030 -6.977 2.803 1.00 0.00 N ATOM 154 CA CYS A 99 -2.079 -6.129 3.363 1.00 0.00 C ATOM 155 C CYS A 99 -3.434 -6.790 3.128 1.00 0.00 C ATOM 156 O CYS A 99 -3.599 -7.390 2.022 1.00 0.00 O ATOM 157 CB CYS A 99 -2.047 -4.741 2.723 1.00 0.00 C ATOM 158 SG CYS A 99 -0.592 -3.746 3.119 1.00 0.00 S ATOM 159 OXT CYS A 99 -4.299 -6.687 4.053 1.00 0.00 O ATOM 0 H CYS A 99 -1.180 -7.195 1.818 1.00 0.00 H new ATOM 0 HA CYS A 99 -1.912 -6.010 4.434 1.00 0.00 H new ATOM 0 HB2 CYS A 99 -2.105 -4.856 1.641 1.00 0.00 H new ATOM 0 HB3 CYS A 99 -2.937 -4.194 3.034 1.00 0.00 H new TER 164 CYS A 99