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 98:sc= 1.22 USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0.0732 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 0.681 7.249 2.625 1.00 0.00 N ATOM 2 CA THR A 87 1.655 6.288 3.117 1.00 0.00 C ATOM 3 C THR A 87 1.928 5.196 2.075 1.00 0.00 C ATOM 4 O THR A 87 2.934 4.496 2.166 1.00 0.00 O ATOM 5 CB THR A 87 1.106 5.699 4.421 1.00 0.00 C ATOM 6 OG1 THR A 87 -0.264 5.391 4.247 1.00 0.00 O ATOM 7 CG2 THR A 87 1.220 6.712 5.564 1.00 0.00 C ATOM 0 HA THR A 87 2.611 6.777 3.305 1.00 0.00 H new ATOM 0 HB THR A 87 1.683 4.807 4.666 1.00 0.00 H new ATOM 0 HG1 THR A 87 -0.361 4.438 4.041 1.00 0.00 H new ATOM 0 HG21 THR A 87 0.825 6.273 6.480 1.00 0.00 H new ATOM 0 HG22 THR A 87 2.267 6.978 5.712 1.00 0.00 H new ATOM 0 HG23 THR A 87 0.650 7.607 5.315 1.00 0.00 H new ATOM 17 N CYS A 88 1.039 5.051 1.086 1.00 0.00 N ATOM 18 CA CYS A 88 1.192 4.165 -0.054 1.00 0.00 C ATOM 19 C CYS A 88 0.456 4.803 -1.226 1.00 0.00 C ATOM 20 O CYS A 88 -0.289 5.766 -1.029 1.00 0.00 O ATOM 21 CB CYS A 88 0.578 2.800 0.272 1.00 0.00 C ATOM 22 SG CYS A 88 0.980 1.473 -0.889 1.00 0.00 S ATOM 0 H CYS A 88 0.162 5.572 1.065 1.00 0.00 H new ATOM 0 HA CYS A 88 2.244 4.018 -0.298 1.00 0.00 H new ATOM 0 HB2 CYS A 88 0.906 2.501 1.267 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -0.506 2.908 0.313 1.00 0.00 H new ATOM 27 N GLU A 89 0.629 4.261 -2.432 1.00 0.00 N ATOM 28 CA GLU A 89 -0.265 4.520 -3.546 1.00 0.00 C ATOM 29 C GLU A 89 -1.654 3.956 -3.210 1.00 0.00 C ATOM 30 O GLU A 89 -1.861 3.361 -2.151 1.00 0.00 O ATOM 31 CB GLU A 89 0.301 3.876 -4.826 1.00 0.00 C ATOM 32 CG GLU A 89 1.691 4.405 -5.226 1.00 0.00 C ATOM 33 CD GLU A 89 2.846 3.898 -4.360 1.00 0.00 C ATOM 34 OE1 GLU A 89 2.660 2.853 -3.697 1.00 0.00 O ATOM 35 OE2 GLU A 89 3.898 4.571 -4.375 1.00 0.00 O ATOM 0 H GLU A 89 1.397 3.629 -2.658 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.353 5.593 -3.719 1.00 0.00 H new ATOM 0 HB2 GLU A 89 0.361 2.797 -4.683 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -0.394 4.051 -5.647 1.00 0.00 H new ATOM 0 HG2 GLU A 89 1.885 4.129 -6.262 1.00 0.00 H new ATOM 0 HG3 GLU A 89 1.675 5.494 -5.184 1.00 0.00 H new ATOM 42 N ILE A 90 -2.612 4.106 -4.129 1.00 0.00 N ATOM 43 CA ILE A 90 -3.950 3.550 -3.969 1.00 0.00 C ATOM 44 C ILE A 90 -3.861 2.023 -4.114 1.00 0.00 C ATOM 45 O ILE A 90 -4.170 1.468 -5.166 1.00 0.00 O ATOM 46 CB ILE A 90 -4.932 4.205 -4.965 1.00 0.00 C ATOM 47 CG1 ILE A 90 -4.876 5.742 -4.848 1.00 0.00 C ATOM 48 CG2 ILE A 90 -6.365 3.713 -4.696 1.00 0.00 C ATOM 49 CD1 ILE A 90 -5.832 6.459 -5.806 1.00 0.00 C ATOM 0 H ILE A 90 -2.478 4.616 -5.002 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.347 3.770 -2.978 1.00 0.00 H new ATOM 0 HB ILE A 90 -4.640 3.920 -5.976 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -5.115 6.030 -3.824 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -3.858 6.077 -5.044 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -7.049 4.181 -5.404 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -6.406 2.630 -4.814 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -6.656 3.979 -3.680 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -5.742 7.537 -5.671 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -5.579 6.199 -6.834 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -6.856 6.152 -5.595 1.00 0.00 H new ATOM 61 N CYS A 91 -3.409 1.351 -3.054 1.00 0.00 N ATOM 62 CA CYS A 91 -3.292 -0.096 -2.958 1.00 0.00 C ATOM 63 C CYS A 91 -3.691 -0.507 -1.541 1.00 0.00 C ATOM 64 O CYS A 91 -3.619 0.310 -0.627 1.00 0.00 O ATOM 65 CB CYS A 91 -1.862 -0.525 -3.303 1.00 0.00 C ATOM 66 SG CYS A 91 -1.683 -2.289 -3.658 1.00 0.00 S ATOM 0 H CYS A 91 -3.102 1.826 -2.205 1.00 0.00 H new ATOM 0 HA CYS A 91 -3.953 -0.594 -3.668 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -1.522 0.045 -4.168 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -1.206 -0.265 -2.472 1.00 0.00 H new ATOM 71 N ALA A 92 -4.163 -1.746 -1.369 1.00 0.00 N ATOM 72 CA ALA A 92 -4.835 -2.207 -0.155 1.00 0.00 C ATOM 73 C ALA A 92 -4.074 -1.875 1.134 1.00 0.00 C ATOM 74 O ALA A 92 -4.654 -1.382 2.099 1.00 0.00 O ATOM 75 CB ALA A 92 -5.074 -3.717 -0.258 1.00 0.00 C ATOM 0 H ALA A 92 -4.086 -2.469 -2.085 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.781 -1.670 -0.088 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -5.575 -4.068 0.644 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -5.699 -3.928 -1.126 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -4.118 -4.230 -0.366 1.00 0.00 H new ATOM 81 N TYR A 93 -2.780 -2.192 1.174 1.00 0.00 N ATOM 82 CA TYR A 93 -1.966 -1.998 2.360 1.00 0.00 C ATOM 83 C TYR A 93 -1.654 -0.511 2.514 1.00 0.00 C ATOM 84 O TYR A 93 -0.781 0.010 1.825 1.00 0.00 O ATOM 85 CB TYR A 93 -0.669 -2.818 2.269 1.00 0.00 C ATOM 86 CG TYR A 93 -0.802 -4.290 1.916 1.00 0.00 C ATOM 87 CD1 TYR A 93 -1.949 -5.032 2.262 1.00 0.00 C ATOM 88 CD2 TYR A 93 0.253 -4.926 1.237 1.00 0.00 C ATOM 89 CE1 TYR A 93 -2.048 -6.386 1.898 1.00 0.00 C ATOM 90 CE2 TYR A 93 0.157 -6.280 0.879 1.00 0.00 C ATOM 91 CZ TYR A 93 -0.997 -7.010 1.207 1.00 0.00 C ATOM 92 OH TYR A 93 -1.099 -8.323 0.860 1.00 0.00 O ATOM 0 H TYR A 93 -2.273 -2.590 0.383 1.00 0.00 H new ATOM 0 HA TYR A 93 -2.516 -2.344 3.235 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.024 -2.349 1.526 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -0.155 -2.745 3.228 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -2.753 -4.560 2.807 1.00 0.00 H new ATOM 0 HD2 TYR A 93 1.144 -4.368 0.989 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -2.935 -6.948 2.151 1.00 0.00 H new ATOM 0 HE2 TYR A 93 0.969 -6.759 0.352 1.00 0.00 H new ATOM 0 HH TYR A 93 -0.287 -8.600 0.387 1.00 0.00 H new ATOM 102 N ALA A 94 -2.308 0.163 3.463 1.00 0.00 N ATOM 103 CA ALA A 94 -1.988 1.543 3.815 1.00 0.00 C ATOM 104 C ALA A 94 -0.489 1.719 4.098 1.00 0.00 C ATOM 105 O ALA A 94 0.095 2.734 3.727 1.00 0.00 O ATOM 106 CB ALA A 94 -2.823 1.970 5.024 1.00 0.00 C ATOM 0 H ALA A 94 -3.073 -0.235 4.007 1.00 0.00 H new ATOM 0 HA ALA A 94 -2.233 2.182 2.966 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -2.583 3.001 5.286 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -3.883 1.895 4.779 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -2.599 1.319 5.869 1.00 0.00 H new ATOM 112 N ALA A 95 0.130 0.726 4.748 1.00 0.00 N ATOM 113 CA ALA A 95 1.555 0.722 5.073 1.00 0.00 C ATOM 114 C ALA A 95 2.439 0.278 3.897 1.00 0.00 C ATOM 115 O ALA A 95 3.656 0.204 4.041 1.00 0.00 O ATOM 116 CB ALA A 95 1.780 -0.177 6.293 1.00 0.00 C ATOM 0 H ALA A 95 -0.358 -0.111 5.067 1.00 0.00 H new ATOM 0 HA ALA A 95 1.852 1.747 5.298 1.00 0.00 H new ATOM 0 HB1 ALA A 95 2.840 -0.189 6.546 1.00 0.00 H new ATOM 0 HB2 ALA A 95 1.209 0.207 7.138 1.00 0.00 H new ATOM 0 HB3 ALA A 95 1.451 -1.190 6.064 1.00 0.00 H new ATOM 122 N CYS A 96 1.847 -0.017 2.735 1.00 0.00 N ATOM 123 CA CYS A 96 2.552 -0.329 1.496 1.00 0.00 C ATOM 124 C CYS A 96 3.435 -1.571 1.615 1.00 0.00 C ATOM 125 O CYS A 96 4.503 -1.648 1.010 1.00 0.00 O ATOM 126 CB CYS A 96 3.321 0.906 0.997 1.00 0.00 C ATOM 127 SG CYS A 96 3.055 1.299 -0.746 1.00 0.00 S ATOM 0 H CYS A 96 0.833 -0.045 2.632 1.00 0.00 H new ATOM 0 HA CYS A 96 1.808 -0.585 0.742 1.00 0.00 H new ATOM 0 HB2 CYS A 96 3.031 1.767 1.599 1.00 0.00 H new ATOM 0 HB3 CYS A 96 4.387 0.746 1.162 1.00 0.00 H new ATOM 132 N THR A 97 2.970 -2.564 2.375 1.00 0.00 N ATOM 133 CA THR A 97 3.702 -3.761 2.759 1.00 0.00 C ATOM 134 C THR A 97 3.905 -4.725 1.578 1.00 0.00 C ATOM 135 O THR A 97 3.400 -5.845 1.592 1.00 0.00 O ATOM 136 CB THR A 97 2.918 -4.411 3.916 1.00 0.00 C ATOM 137 OG1 THR A 97 2.272 -3.402 4.675 1.00 0.00 O ATOM 138 CG2 THR A 97 3.842 -5.221 4.829 1.00 0.00 C ATOM 0 H THR A 97 2.024 -2.549 2.756 1.00 0.00 H new ATOM 0 HA THR A 97 4.711 -3.502 3.081 1.00 0.00 H new ATOM 0 HB THR A 97 2.180 -5.090 3.488 1.00 0.00 H new ATOM 0 HG1 THR A 97 1.772 -3.815 5.410 1.00 0.00 H new ATOM 0 HG21 THR A 97 3.258 -5.666 5.635 1.00 0.00 H new ATOM 0 HG22 THR A 97 4.324 -6.010 4.251 1.00 0.00 H new ATOM 0 HG23 THR A 97 4.602 -4.564 5.252 1.00 0.00 H new ATOM 146 N GLY A 98 4.632 -4.296 0.544 1.00 0.00 N ATOM 147 CA GLY A 98 4.784 -5.049 -0.691 1.00 0.00 C ATOM 148 C GLY A 98 3.423 -5.227 -1.362 1.00 0.00 C ATOM 149 O GLY A 98 3.000 -6.348 -1.633 1.00 0.00 O ATOM 0 H GLY A 98 5.134 -3.408 0.546 1.00 0.00 H new ATOM 0 HA2 GLY A 98 5.465 -4.528 -1.363 1.00 0.00 H new ATOM 0 HA3 GLY A 98 5.226 -6.023 -0.481 1.00 0.00 H new ATOM 153 N CYS A 99 2.730 -4.113 -1.619 1.00 0.00 N ATOM 154 CA CYS A 99 1.368 -4.145 -2.140 1.00 0.00 C ATOM 155 C CYS A 99 1.361 -4.210 -3.665 1.00 0.00 C ATOM 156 O CYS A 99 0.553 -5.024 -4.211 1.00 0.00 O ATOM 157 CB CYS A 99 0.584 -2.921 -1.663 1.00 0.00 C ATOM 158 SG CYS A 99 -1.197 -3.163 -1.839 1.00 0.00 S ATOM 159 OXT CYS A 99 2.159 -3.435 -4.278 1.00 0.00 O ATOM 0 H CYS A 99 3.097 -3.173 -1.472 1.00 0.00 H new ATOM 0 HA CYS A 99 0.887 -5.045 -1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 99 0.823 -2.719 -0.619 1.00 0.00 H new ATOM 0 HB3 CYS A 99 0.891 -2.046 -2.235 1.00 0.00 H new TER 164 CYS A 99