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 -39:sc= 0.2 USER MOD Single : A 93 TYR OH : rot 59:sc= 0.994 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0.0767 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 0.997 5.255 4.732 1.00 0.00 N ATOM 2 CA THR A 87 0.532 5.915 3.524 1.00 0.00 C ATOM 3 C THR A 87 1.168 5.180 2.343 1.00 0.00 C ATOM 4 O THR A 87 2.178 4.499 2.519 1.00 0.00 O ATOM 5 CB THR A 87 0.907 7.406 3.543 1.00 0.00 C ATOM 6 OG1 THR A 87 2.269 7.569 3.879 1.00 0.00 O ATOM 7 CG2 THR A 87 0.064 8.194 4.550 1.00 0.00 C ATOM 0 HA THR A 87 -0.554 5.876 3.445 1.00 0.00 H new ATOM 0 HB THR A 87 0.714 7.791 2.542 1.00 0.00 H new ATOM 0 HG1 THR A 87 2.515 6.920 4.571 1.00 0.00 H new ATOM 0 HG21 THR A 87 0.361 9.243 4.531 1.00 0.00 H new ATOM 0 HG22 THR A 87 -0.990 8.111 4.286 1.00 0.00 H new ATOM 0 HG23 THR A 87 0.220 7.790 5.550 1.00 0.00 H new ATOM 17 N CYS A 88 0.564 5.286 1.157 1.00 0.00 N ATOM 18 CA CYS A 88 0.955 4.540 -0.029 1.00 0.00 C ATOM 19 C CYS A 88 0.235 5.160 -1.222 1.00 0.00 C ATOM 20 O CYS A 88 -0.629 6.017 -1.026 1.00 0.00 O ATOM 21 CB CYS A 88 0.518 3.079 0.135 1.00 0.00 C ATOM 22 SG CYS A 88 1.217 1.920 -1.061 1.00 0.00 S ATOM 0 H CYS A 88 -0.228 5.909 0.997 1.00 0.00 H new ATOM 0 HA CYS A 88 2.034 4.575 -0.176 1.00 0.00 H new ATOM 0 HB2 CYS A 88 0.789 2.747 1.137 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -0.569 3.033 0.067 1.00 0.00 H new ATOM 27 N GLU A 89 0.546 4.715 -2.442 1.00 0.00 N ATOM 28 CA GLU A 89 -0.319 4.907 -3.595 1.00 0.00 C ATOM 29 C GLU A 89 -1.620 4.099 -3.416 1.00 0.00 C ATOM 30 O GLU A 89 -1.924 3.625 -2.322 1.00 0.00 O ATOM 31 CB GLU A 89 0.450 4.583 -4.894 1.00 0.00 C ATOM 32 CG GLU A 89 0.830 3.103 -5.108 1.00 0.00 C ATOM 33 CD GLU A 89 2.055 2.617 -4.329 1.00 0.00 C ATOM 34 OE1 GLU A 89 2.675 3.448 -3.631 1.00 0.00 O ATOM 35 OE2 GLU A 89 2.355 1.410 -4.452 1.00 0.00 O ATOM 0 H GLU A 89 1.408 4.211 -2.652 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.620 5.952 -3.677 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -0.155 4.907 -5.741 1.00 0.00 H new ATOM 0 HB3 GLU A 89 1.364 5.177 -4.909 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -0.023 2.484 -4.832 1.00 0.00 H new ATOM 0 HG3 GLU A 89 1.010 2.942 -6.171 1.00 0.00 H new ATOM 42 N ILE A 90 -2.398 3.928 -4.490 1.00 0.00 N ATOM 43 CA ILE A 90 -3.689 3.251 -4.442 1.00 0.00 C ATOM 44 C ILE A 90 -3.470 1.745 -4.229 1.00 0.00 C ATOM 45 O ILE A 90 -3.531 0.957 -5.170 1.00 0.00 O ATOM 46 CB ILE A 90 -4.517 3.575 -5.706 1.00 0.00 C ATOM 47 CG1 ILE A 90 -4.608 5.100 -5.919 1.00 0.00 C ATOM 48 CG2 ILE A 90 -5.932 2.984 -5.576 1.00 0.00 C ATOM 49 CD1 ILE A 90 -5.429 5.493 -7.152 1.00 0.00 C ATOM 0 H ILE A 90 -2.144 4.259 -5.421 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.273 3.615 -3.596 1.00 0.00 H new ATOM 0 HB ILE A 90 -4.018 3.130 -6.567 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -5.052 5.557 -5.035 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -3.601 5.507 -6.017 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -6.508 3.218 -6.472 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -5.865 1.902 -5.460 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -6.427 3.413 -4.705 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -5.452 6.579 -7.243 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -4.973 5.064 -8.044 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -6.446 5.116 -7.047 1.00 0.00 H new ATOM 61 N CYS A 91 -3.213 1.358 -2.979 1.00 0.00 N ATOM 62 CA CYS A 91 -3.011 -0.013 -2.532 1.00 0.00 C ATOM 63 C CYS A 91 -3.911 -0.265 -1.328 1.00 0.00 C ATOM 64 O CYS A 91 -4.132 0.637 -0.523 1.00 0.00 O ATOM 65 CB CYS A 91 -1.556 -0.211 -2.098 1.00 0.00 C ATOM 66 SG CYS A 91 -0.322 -0.204 -3.416 1.00 0.00 S ATOM 0 H CYS A 91 -3.137 2.030 -2.215 1.00 0.00 H new ATOM 0 HA CYS A 91 -3.246 -0.700 -3.345 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -1.301 0.574 -1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -1.483 -1.160 -1.566 1.00 0.00 H new ATOM 71 N ALA A 92 -4.388 -1.503 -1.171 1.00 0.00 N ATOM 72 CA ALA A 92 -5.086 -1.921 0.040 1.00 0.00 C ATOM 73 C ALA A 92 -4.151 -1.824 1.252 1.00 0.00 C ATOM 74 O ALA A 92 -4.573 -1.482 2.355 1.00 0.00 O ATOM 75 CB ALA A 92 -5.600 -3.352 -0.135 1.00 0.00 C ATOM 0 H ALA A 92 -4.301 -2.236 -1.875 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.935 -1.260 0.214 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -6.122 -3.664 0.770 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -6.286 -3.391 -0.981 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -4.759 -4.021 -0.318 1.00 0.00 H new ATOM 81 N TYR A 93 -2.870 -2.139 1.043 1.00 0.00 N ATOM 82 CA TYR A 93 -1.852 -2.027 2.070 1.00 0.00 C ATOM 83 C TYR A 93 -1.653 -0.560 2.448 1.00 0.00 C ATOM 84 O TYR A 93 -0.857 0.135 1.822 1.00 0.00 O ATOM 85 CB TYR A 93 -0.523 -2.618 1.580 1.00 0.00 C ATOM 86 CG TYR A 93 -0.549 -4.089 1.220 1.00 0.00 C ATOM 87 CD1 TYR A 93 -0.912 -4.493 -0.079 1.00 0.00 C ATOM 88 CD2 TYR A 93 -0.161 -5.054 2.168 1.00 0.00 C ATOM 89 CE1 TYR A 93 -0.732 -5.829 -0.470 1.00 0.00 C ATOM 90 CE2 TYR A 93 0.009 -6.393 1.775 1.00 0.00 C ATOM 91 CZ TYR A 93 -0.178 -6.751 0.431 1.00 0.00 C ATOM 92 OH TYR A 93 0.242 -7.965 -0.016 1.00 0.00 O ATOM 0 H TYR A 93 -2.516 -2.480 0.149 1.00 0.00 H new ATOM 0 HA TYR A 93 -2.182 -2.586 2.946 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.197 -2.055 0.705 1.00 0.00 H new ATOM 0 HB3 TYR A 93 0.228 -2.466 2.355 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -1.328 -3.777 -0.773 1.00 0.00 H new ATOM 0 HD2 TYR A 93 0.006 -4.766 3.196 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -1.019 -6.146 -1.462 1.00 0.00 H new ATOM 0 HE2 TYR A 93 0.282 -7.142 2.503 1.00 0.00 H new ATOM 0 HH TYR A 93 0.930 -7.841 -0.703 1.00 0.00 H new ATOM 102 N ALA A 94 -2.299 -0.104 3.520 1.00 0.00 N ATOM 103 CA ALA A 94 -1.986 1.185 4.133 1.00 0.00 C ATOM 104 C ALA A 94 -0.484 1.289 4.430 1.00 0.00 C ATOM 105 O ALA A 94 0.127 2.334 4.227 1.00 0.00 O ATOM 106 CB ALA A 94 -2.810 1.363 5.410 1.00 0.00 C ATOM 0 H ALA A 94 -3.050 -0.614 3.985 1.00 0.00 H new ATOM 0 HA ALA A 94 -2.244 1.983 3.437 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -2.574 2.325 5.864 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -3.872 1.328 5.166 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -2.572 0.563 6.111 1.00 0.00 H new ATOM 112 N ALA A 95 0.116 0.183 4.887 1.00 0.00 N ATOM 113 CA ALA A 95 1.546 0.079 5.162 1.00 0.00 C ATOM 114 C ALA A 95 2.404 0.002 3.889 1.00 0.00 C ATOM 115 O ALA A 95 3.632 -0.005 3.991 1.00 0.00 O ATOM 116 CB ALA A 95 1.792 -1.150 6.042 1.00 0.00 C ATOM 0 H ALA A 95 -0.393 -0.680 5.078 1.00 0.00 H new ATOM 0 HA ALA A 95 1.850 0.990 5.677 1.00 0.00 H new ATOM 0 HB1 ALA A 95 2.858 -1.238 6.254 1.00 0.00 H new ATOM 0 HB2 ALA A 95 1.243 -1.043 6.978 1.00 0.00 H new ATOM 0 HB3 ALA A 95 1.451 -2.045 5.521 1.00 0.00 H new ATOM 122 N CYS A 96 1.776 -0.088 2.708 1.00 0.00 N ATOM 123 CA CYS A 96 2.374 -0.093 1.374 1.00 0.00 C ATOM 124 C CYS A 96 3.145 -1.377 1.076 1.00 0.00 C ATOM 125 O CYS A 96 2.825 -2.111 0.142 1.00 0.00 O ATOM 126 CB CYS A 96 3.215 1.172 1.152 1.00 0.00 C ATOM 127 SG CYS A 96 3.234 1.792 -0.546 1.00 0.00 S ATOM 0 H CYS A 96 0.760 -0.165 2.662 1.00 0.00 H new ATOM 0 HA CYS A 96 1.560 -0.076 0.650 1.00 0.00 H new ATOM 0 HB2 CYS A 96 2.839 1.959 1.806 1.00 0.00 H new ATOM 0 HB3 CYS A 96 4.241 0.966 1.459 1.00 0.00 H new ATOM 132 N THR A 97 4.144 -1.652 1.910 1.00 0.00 N ATOM 133 CA THR A 97 4.857 -2.905 2.060 1.00 0.00 C ATOM 134 C THR A 97 3.943 -4.100 1.760 1.00 0.00 C ATOM 135 O THR A 97 2.987 -4.341 2.495 1.00 0.00 O ATOM 136 CB THR A 97 5.380 -2.959 3.507 1.00 0.00 C ATOM 137 OG1 THR A 97 5.866 -1.686 3.899 1.00 0.00 O ATOM 138 CG2 THR A 97 6.511 -3.979 3.647 1.00 0.00 C ATOM 0 H THR A 97 4.501 -0.941 2.549 1.00 0.00 H new ATOM 0 HA THR A 97 5.684 -2.961 1.352 1.00 0.00 H new ATOM 0 HB THR A 97 4.549 -3.257 4.147 1.00 0.00 H new ATOM 0 HG1 THR A 97 6.195 -1.731 4.821 1.00 0.00 H new ATOM 0 HG21 THR A 97 6.861 -3.995 4.679 1.00 0.00 H new ATOM 0 HG22 THR A 97 6.145 -4.968 3.372 1.00 0.00 H new ATOM 0 HG23 THR A 97 7.335 -3.701 2.989 1.00 0.00 H new ATOM 146 N GLY A 98 4.233 -4.832 0.680 1.00 0.00 N ATOM 147 CA GLY A 98 3.467 -5.999 0.262 1.00 0.00 C ATOM 148 C GLY A 98 2.605 -5.730 -0.973 1.00 0.00 C ATOM 149 O GLY A 98 2.084 -6.680 -1.561 1.00 0.00 O ATOM 0 H GLY A 98 5.020 -4.623 0.065 1.00 0.00 H new ATOM 0 HA2 GLY A 98 4.151 -6.820 0.050 1.00 0.00 H new ATOM 0 HA3 GLY A 98 2.827 -6.321 1.083 1.00 0.00 H new ATOM 153 N CYS A 99 2.458 -4.467 -1.387 1.00 0.00 N ATOM 154 CA CYS A 99 1.675 -4.110 -2.566 1.00 0.00 C ATOM 155 C CYS A 99 2.527 -4.230 -3.828 1.00 0.00 C ATOM 156 O CYS A 99 3.706 -3.760 -3.779 1.00 0.00 O ATOM 157 CB CYS A 99 1.162 -2.676 -2.442 1.00 0.00 C ATOM 158 SG CYS A 99 0.023 -2.222 -3.767 1.00 0.00 S ATOM 159 OXT CYS A 99 1.996 -4.795 -4.834 1.00 0.00 O ATOM 0 H CYS A 99 2.879 -3.668 -0.913 1.00 0.00 H new ATOM 0 HA CYS A 99 0.830 -4.795 -2.636 1.00 0.00 H new ATOM 0 HB2 CYS A 99 0.661 -2.556 -1.482 1.00 0.00 H new ATOM 0 HB3 CYS A 99 2.009 -1.990 -2.447 1.00 0.00 H new TER 164 CYS A 99