USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 63 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 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 96 CYS SG : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 21:sc= 0.677 USER MOD ----------------------------------------------------------------- ATOM 27 N GLU A 89 0.290 4.864 -2.244 1.00 0.00 N ATOM 28 CA GLU A 89 -0.462 5.079 -3.470 1.00 0.00 C ATOM 29 C GLU A 89 -1.726 4.195 -3.440 1.00 0.00 C ATOM 30 O GLU A 89 -2.223 3.847 -2.370 1.00 0.00 O ATOM 31 CB GLU A 89 0.444 4.796 -4.687 1.00 0.00 C ATOM 32 CG GLU A 89 1.729 5.645 -4.713 1.00 0.00 C ATOM 33 CD GLU A 89 2.810 5.213 -3.722 1.00 0.00 C ATOM 34 OE1 GLU A 89 2.759 4.044 -3.282 1.00 0.00 O ATOM 35 OE2 GLU A 89 3.668 6.069 -3.415 1.00 0.00 O ATOM 0 HA GLU A 89 -0.788 6.115 -3.555 1.00 0.00 H new ATOM 0 HB2 GLU A 89 0.716 3.741 -4.688 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -0.121 4.981 -5.600 1.00 0.00 H new ATOM 0 HG2 GLU A 89 2.147 5.614 -5.719 1.00 0.00 H new ATOM 0 HG3 GLU A 89 1.465 6.683 -4.510 1.00 0.00 H new ATOM 42 N ILE A 90 -2.253 3.805 -4.606 1.00 0.00 N ATOM 43 CA ILE A 90 -3.462 2.992 -4.703 1.00 0.00 C ATOM 44 C ILE A 90 -3.127 1.548 -4.301 1.00 0.00 C ATOM 45 O ILE A 90 -3.007 0.665 -5.147 1.00 0.00 O ATOM 46 CB ILE A 90 -4.081 3.108 -6.114 1.00 0.00 C ATOM 47 CG1 ILE A 90 -4.258 4.589 -6.511 1.00 0.00 C ATOM 48 CG2 ILE A 90 -5.444 2.395 -6.153 1.00 0.00 C ATOM 49 CD1 ILE A 90 -4.885 4.775 -7.896 1.00 0.00 C ATOM 0 H ILE A 90 -1.848 4.047 -5.510 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.223 3.356 -4.013 1.00 0.00 H new ATOM 0 HB ILE A 90 -3.405 2.633 -6.825 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -4.882 5.085 -5.768 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -3.286 5.082 -6.491 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -5.872 2.483 -7.152 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -5.311 1.342 -5.906 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -6.116 2.855 -5.429 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -4.981 5.839 -8.112 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -4.250 4.308 -8.649 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -5.871 4.311 -7.914 1.00 0.00 H new ATOM 61 N CYS A 91 -2.962 1.323 -2.997 1.00 0.00 N ATOM 62 CA CYS A 91 -2.603 0.047 -2.397 1.00 0.00 C ATOM 63 C CYS A 91 -3.514 -0.186 -1.199 1.00 0.00 C ATOM 64 O CYS A 91 -3.553 0.637 -0.290 1.00 0.00 O ATOM 65 CB CYS A 91 -1.147 0.087 -1.920 1.00 0.00 C ATOM 66 SG CYS A 91 0.102 -0.062 -3.217 1.00 0.00 S ATOM 0 H CYS A 91 -3.081 2.061 -2.303 1.00 0.00 H new ATOM 0 HA CYS A 91 -2.715 -0.753 -3.128 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -0.983 1.024 -1.388 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -0.996 -0.718 -1.201 1.00 0.00 H new ATOM 71 N ALA A 92 -4.216 -1.324 -1.172 1.00 0.00 N ATOM 72 CA ALA A 92 -4.973 -1.750 0.001 1.00 0.00 C ATOM 73 C ALA A 92 -4.050 -1.843 1.219 1.00 0.00 C ATOM 74 O ALA A 92 -4.430 -1.500 2.338 1.00 0.00 O ATOM 75 CB ALA A 92 -5.641 -3.099 -0.282 1.00 0.00 C ATOM 0 H ALA A 92 -4.273 -1.970 -1.960 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.748 -1.015 0.219 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -6.206 -3.416 0.595 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -6.316 -3.000 -1.132 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -4.877 -3.843 -0.510 1.00 0.00 H new ATOM 81 N TYR A 93 -2.813 -2.292 0.991 1.00 0.00 N ATOM 82 CA TYR A 93 -1.767 -2.266 1.994 1.00 0.00 C ATOM 83 C TYR A 93 -1.390 -0.816 2.297 1.00 0.00 C ATOM 84 O TYR A 93 -0.414 -0.294 1.765 1.00 0.00 O ATOM 85 CB TYR A 93 -0.541 -3.045 1.518 1.00 0.00 C ATOM 86 CG TYR A 93 -0.755 -4.536 1.341 1.00 0.00 C ATOM 87 CD1 TYR A 93 -1.364 -5.032 0.173 1.00 0.00 C ATOM 88 CD2 TYR A 93 -0.334 -5.431 2.343 1.00 0.00 C ATOM 89 CE1 TYR A 93 -1.554 -6.414 0.009 1.00 0.00 C ATOM 90 CE2 TYR A 93 -0.507 -6.814 2.168 1.00 0.00 C ATOM 91 CZ TYR A 93 -1.103 -7.306 0.996 1.00 0.00 C ATOM 92 OH TYR A 93 -1.246 -8.651 0.826 1.00 0.00 O ATOM 0 H TYR A 93 -2.516 -2.684 0.097 1.00 0.00 H new ATOM 0 HA TYR A 93 -2.136 -2.741 2.903 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.210 -2.626 0.568 1.00 0.00 H new ATOM 0 HB3 TYR A 93 0.267 -2.892 2.233 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -1.686 -4.349 -0.599 1.00 0.00 H new ATOM 0 HD2 TYR A 93 0.122 -5.054 3.246 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -2.046 -6.791 -0.875 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -0.181 -7.500 2.936 1.00 0.00 H new ATOM 0 HH TYR A 93 -0.879 -9.120 1.604 1.00 0.00 H new ATOM 102 N ALA A 94 -2.144 -0.185 3.193 1.00 0.00 N ATOM 103 CA ALA A 94 -1.889 1.172 3.667 1.00 0.00 C ATOM 104 C ALA A 94 -0.477 1.309 4.251 1.00 0.00 C ATOM 105 O ALA A 94 0.137 2.368 4.155 1.00 0.00 O ATOM 106 CB ALA A 94 -2.951 1.559 4.698 1.00 0.00 C ATOM 0 H ALA A 94 -2.967 -0.612 3.619 1.00 0.00 H new ATOM 0 HA ALA A 94 -1.949 1.854 2.819 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -2.762 2.572 5.053 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -3.938 1.514 4.238 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -2.911 0.867 5.539 1.00 0.00 H new ATOM 112 N ALA A 95 0.047 0.228 4.841 1.00 0.00 N ATOM 113 CA ALA A 95 1.419 0.155 5.338 1.00 0.00 C ATOM 114 C ALA A 95 2.461 0.317 4.221 1.00 0.00 C ATOM 115 O ALA A 95 3.628 0.571 4.502 1.00 0.00 O ATOM 116 CB ALA A 95 1.619 -1.180 6.062 1.00 0.00 C ATOM 0 H ALA A 95 -0.482 -0.632 4.987 1.00 0.00 H new ATOM 0 HA ALA A 95 1.570 0.985 6.028 1.00 0.00 H new ATOM 0 HB1 ALA A 95 2.641 -1.242 6.436 1.00 0.00 H new ATOM 0 HB2 ALA A 95 0.922 -1.249 6.897 1.00 0.00 H new ATOM 0 HB3 ALA A 95 1.436 -2.001 5.369 1.00 0.00 H new ATOM 122 N CYS A 96 2.051 0.153 2.960 1.00 0.00 N ATOM 123 CA CYS A 96 2.859 0.411 1.776 1.00 0.00 C ATOM 124 C CYS A 96 4.024 -0.567 1.679 1.00 0.00 C ATOM 125 O CYS A 96 5.181 -0.195 1.505 1.00 0.00 O ATOM 126 CB CYS A 96 3.285 1.885 1.728 1.00 0.00 C ATOM 127 SG CYS A 96 3.393 2.584 0.064 1.00 0.00 S ATOM 0 H CYS A 96 1.112 -0.175 2.733 1.00 0.00 H new ATOM 0 HA CYS A 96 2.255 0.236 0.886 1.00 0.00 H new ATOM 0 HB2 CYS A 96 2.576 2.474 2.310 1.00 0.00 H new ATOM 0 HB3 CYS A 96 4.256 1.985 2.213 1.00 0.00 H new ATOM 0 HG CYS A 96 3.757 3.830 0.139 1.00 0.00 H new ATOM 132 N THR A 97 3.702 -1.855 1.802 1.00 0.00 N ATOM 133 CA THR A 97 4.611 -2.980 1.662 1.00 0.00 C ATOM 134 C THR A 97 3.723 -4.176 1.325 1.00 0.00 C ATOM 135 O THR A 97 2.570 -4.214 1.751 1.00 0.00 O ATOM 136 CB THR A 97 5.410 -3.173 2.963 1.00 0.00 C ATOM 137 OG1 THR A 97 6.351 -2.129 3.108 1.00 0.00 O ATOM 138 CG2 THR A 97 6.198 -4.486 2.993 1.00 0.00 C ATOM 0 H THR A 97 2.749 -2.151 2.013 1.00 0.00 H new ATOM 0 HA THR A 97 5.357 -2.834 0.880 1.00 0.00 H new ATOM 0 HB THR A 97 4.674 -3.181 3.767 1.00 0.00 H new ATOM 0 HG1 THR A 97 6.081 -1.366 2.556 1.00 0.00 H new ATOM 0 HG21 THR A 97 6.740 -4.564 3.935 1.00 0.00 H new ATOM 0 HG22 THR A 97 5.509 -5.326 2.900 1.00 0.00 H new ATOM 0 HG23 THR A 97 6.906 -4.504 2.165 1.00 0.00 H new ATOM 146 N GLY A 98 4.228 -5.115 0.519 1.00 0.00 N ATOM 147 CA GLY A 98 3.463 -6.277 0.083 1.00 0.00 C ATOM 148 C GLY A 98 2.286 -5.906 -0.823 1.00 0.00 C ATOM 149 O GLY A 98 1.340 -6.678 -0.944 1.00 0.00 O ATOM 0 H GLY A 98 5.180 -5.087 0.153 1.00 0.00 H new ATOM 0 HA2 GLY A 98 4.123 -6.962 -0.449 1.00 0.00 H new ATOM 0 HA3 GLY A 98 3.089 -6.809 0.958 1.00 0.00 H new ATOM 153 N CYS A 99 2.355 -4.745 -1.485 1.00 0.00 N ATOM 154 CA CYS A 99 1.330 -4.290 -2.417 1.00 0.00 C ATOM 155 C CYS A 99 1.626 -4.811 -3.821 1.00 0.00 C ATOM 156 O CYS A 99 0.663 -5.337 -4.462 1.00 0.00 O ATOM 157 CB CYS A 99 1.273 -2.762 -2.425 1.00 0.00 C ATOM 158 SG CYS A 99 0.095 -2.100 -3.627 1.00 0.00 S ATOM 159 OXT CYS A 99 2.815 -4.677 -4.245 1.00 0.00 O ATOM 0 H CYS A 99 3.133 -4.093 -1.384 1.00 0.00 H new ATOM 0 HA CYS A 99 0.364 -4.679 -2.096 1.00 0.00 H new ATOM 0 HB2 CYS A 99 1.003 -2.410 -1.429 1.00 0.00 H new ATOM 0 HB3 CYS A 99 2.266 -2.369 -2.644 1.00 0.00 H new