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 121:sc= 1.07 USER MOD Single : A 96 CYS SG : rot -45:sc= -0.174 USER MOD Single : A 97 THR OG1 : rot 32:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 27 N GLU A 89 1.336 2.892 -2.085 1.00 0.00 N ATOM 28 CA GLU A 89 0.554 2.318 -3.164 1.00 0.00 C ATOM 29 C GLU A 89 -0.919 2.685 -2.962 1.00 0.00 C ATOM 30 O GLU A 89 -1.450 2.509 -1.866 1.00 0.00 O ATOM 31 CB GLU A 89 0.725 0.792 -3.193 1.00 0.00 C ATOM 32 CG GLU A 89 2.194 0.333 -3.196 1.00 0.00 C ATOM 33 CD GLU A 89 2.663 -0.089 -1.803 1.00 0.00 C ATOM 34 OE1 GLU A 89 2.767 0.812 -0.942 1.00 0.00 O ATOM 35 OE2 GLU A 89 2.878 -1.307 -1.615 1.00 0.00 O ATOM 0 HA GLU A 89 0.901 2.717 -4.117 1.00 0.00 H new ATOM 0 HB2 GLU A 89 0.221 0.363 -2.327 1.00 0.00 H new ATOM 0 HB3 GLU A 89 0.228 0.397 -4.079 1.00 0.00 H new ATOM 0 HG2 GLU A 89 2.312 -0.502 -3.887 1.00 0.00 H new ATOM 0 HG3 GLU A 89 2.826 1.142 -3.562 1.00 0.00 H new ATOM 42 N ILE A 90 -1.589 3.164 -4.014 1.00 0.00 N ATOM 43 CA ILE A 90 -3.023 3.424 -3.985 1.00 0.00 C ATOM 44 C ILE A 90 -3.720 2.058 -4.000 1.00 0.00 C ATOM 45 O ILE A 90 -4.169 1.584 -5.041 1.00 0.00 O ATOM 46 CB ILE A 90 -3.431 4.342 -5.157 1.00 0.00 C ATOM 47 CG1 ILE A 90 -2.590 5.635 -5.140 1.00 0.00 C ATOM 48 CG2 ILE A 90 -4.927 4.687 -5.060 1.00 0.00 C ATOM 49 CD1 ILE A 90 -2.932 6.595 -6.283 1.00 0.00 C ATOM 0 H ILE A 90 -1.148 3.381 -4.908 1.00 0.00 H new ATOM 0 HA ILE A 90 -3.324 3.964 -3.087 1.00 0.00 H new ATOM 0 HB ILE A 90 -3.248 3.816 -6.094 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -2.740 6.145 -4.189 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -1.533 5.374 -5.198 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -5.206 5.335 -5.891 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -5.515 3.770 -5.102 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -5.122 5.201 -4.118 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -2.305 7.483 -6.212 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -2.755 6.101 -7.238 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -3.980 6.885 -6.213 1.00 0.00 H new ATOM 61 N CYS A 91 -3.728 1.392 -2.845 1.00 0.00 N ATOM 62 CA CYS A 91 -4.031 -0.022 -2.714 1.00 0.00 C ATOM 63 C CYS A 91 -4.407 -0.308 -1.262 1.00 0.00 C ATOM 64 O CYS A 91 -4.064 0.468 -0.374 1.00 0.00 O ATOM 65 CB CYS A 91 -2.783 -0.811 -3.124 1.00 0.00 C ATOM 66 SG CYS A 91 -2.874 -2.597 -2.907 1.00 0.00 S ATOM 0 H CYS A 91 -3.517 1.840 -1.953 1.00 0.00 H new ATOM 0 HA CYS A 91 -4.866 -0.314 -3.351 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -2.573 -0.602 -4.173 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -1.936 -0.437 -2.549 1.00 0.00 H new ATOM 71 N ALA A 92 -5.114 -1.415 -1.015 1.00 0.00 N ATOM 72 CA ALA A 92 -5.613 -1.788 0.306 1.00 0.00 C ATOM 73 C ALA A 92 -4.511 -1.922 1.367 1.00 0.00 C ATOM 74 O ALA A 92 -4.804 -1.892 2.562 1.00 0.00 O ATOM 75 CB ALA A 92 -6.397 -3.097 0.190 1.00 0.00 C ATOM 0 H ALA A 92 -5.358 -2.087 -1.743 1.00 0.00 H new ATOM 0 HA ALA A 92 -6.258 -0.978 0.647 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -6.774 -3.384 1.172 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -7.234 -2.960 -0.494 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -5.742 -3.881 -0.190 1.00 0.00 H new ATOM 81 N TYR A 93 -3.251 -2.099 0.957 1.00 0.00 N ATOM 82 CA TYR A 93 -2.139 -2.218 1.886 1.00 0.00 C ATOM 83 C TYR A 93 -1.879 -0.886 2.594 1.00 0.00 C ATOM 84 O TYR A 93 -0.956 -0.148 2.249 1.00 0.00 O ATOM 85 CB TYR A 93 -0.869 -2.688 1.179 1.00 0.00 C ATOM 86 CG TYR A 93 -0.799 -4.153 0.782 1.00 0.00 C ATOM 87 CD1 TYR A 93 -1.698 -4.702 -0.152 1.00 0.00 C ATOM 88 CD2 TYR A 93 0.234 -4.960 1.296 1.00 0.00 C ATOM 89 CE1 TYR A 93 -1.397 -5.928 -0.770 1.00 0.00 C ATOM 90 CE2 TYR A 93 0.533 -6.185 0.682 1.00 0.00 C ATOM 91 CZ TYR A 93 -0.217 -6.606 -0.427 1.00 0.00 C ATOM 92 OH TYR A 93 0.231 -7.633 -1.198 1.00 0.00 O ATOM 0 H TYR A 93 -2.981 -2.163 -0.025 1.00 0.00 H new ATOM 0 HA TYR A 93 -2.414 -2.967 2.629 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.741 -2.087 0.279 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -0.021 -2.473 1.829 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -2.614 -4.184 -0.392 1.00 0.00 H new ATOM 0 HD2 TYR A 93 0.795 -4.637 2.161 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -2.070 -6.346 -1.504 1.00 0.00 H new ATOM 0 HE2 TYR A 93 1.336 -6.801 1.060 1.00 0.00 H new ATOM 0 HH TYR A 93 1.130 -7.425 -1.529 1.00 0.00 H new ATOM 102 N ALA A 94 -2.631 -0.642 3.665 1.00 0.00 N ATOM 103 CA ALA A 94 -2.374 0.422 4.632 1.00 0.00 C ATOM 104 C ALA A 94 -0.922 0.388 5.131 1.00 0.00 C ATOM 105 O ALA A 94 -0.368 1.417 5.506 1.00 0.00 O ATOM 106 CB ALA A 94 -3.353 0.291 5.801 1.00 0.00 C ATOM 0 H ALA A 94 -3.459 -1.194 3.890 1.00 0.00 H new ATOM 0 HA ALA A 94 -2.523 1.384 4.141 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -3.164 1.084 6.525 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -4.375 0.374 5.431 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -3.219 -0.678 6.281 1.00 0.00 H new ATOM 112 N ALA A 95 -0.299 -0.797 5.104 1.00 0.00 N ATOM 113 CA ALA A 95 1.116 -1.002 5.389 1.00 0.00 C ATOM 114 C ALA A 95 2.048 -0.126 4.538 1.00 0.00 C ATOM 115 O ALA A 95 3.213 0.022 4.899 1.00 0.00 O ATOM 116 CB ALA A 95 1.454 -2.481 5.183 1.00 0.00 C ATOM 0 H ALA A 95 -0.787 -1.663 4.875 1.00 0.00 H new ATOM 0 HA ALA A 95 1.284 -0.703 6.424 1.00 0.00 H new ATOM 0 HB1 ALA A 95 2.511 -2.645 5.394 1.00 0.00 H new ATOM 0 HB2 ALA A 95 0.851 -3.089 5.857 1.00 0.00 H new ATOM 0 HB3 ALA A 95 1.242 -2.763 4.152 1.00 0.00 H new ATOM 122 N CYS A 96 1.574 0.428 3.413 1.00 0.00 N ATOM 123 CA CYS A 96 2.341 1.354 2.578 1.00 0.00 C ATOM 124 C CYS A 96 3.609 0.675 2.045 1.00 0.00 C ATOM 125 O CYS A 96 4.673 1.281 1.946 1.00 0.00 O ATOM 126 CB CYS A 96 2.638 2.642 3.364 1.00 0.00 C ATOM 127 SG CYS A 96 3.443 3.961 2.426 1.00 0.00 S ATOM 0 H CYS A 96 0.637 0.242 3.056 1.00 0.00 H new ATOM 0 HA CYS A 96 1.752 1.636 1.706 1.00 0.00 H new ATOM 0 HB2 CYS A 96 1.700 3.026 3.765 1.00 0.00 H new ATOM 0 HB3 CYS A 96 3.269 2.389 4.216 1.00 0.00 H new ATOM 0 HG CYS A 96 4.414 3.462 1.721 1.00 0.00 H new ATOM 132 N THR A 97 3.490 -0.615 1.720 1.00 0.00 N ATOM 133 CA THR A 97 4.533 -1.500 1.224 1.00 0.00 C ATOM 134 C THR A 97 3.816 -2.795 0.836 1.00 0.00 C ATOM 135 O THR A 97 2.763 -3.095 1.395 1.00 0.00 O ATOM 136 CB THR A 97 5.598 -1.738 2.321 1.00 0.00 C ATOM 137 OG1 THR A 97 6.502 -0.655 2.370 1.00 0.00 O ATOM 138 CG2 THR A 97 6.459 -2.987 2.100 1.00 0.00 C ATOM 0 H THR A 97 2.595 -1.098 1.805 1.00 0.00 H new ATOM 0 HA THR A 97 5.066 -1.080 0.371 1.00 0.00 H new ATOM 0 HB THR A 97 5.022 -1.857 3.239 1.00 0.00 H new ATOM 0 HG1 THR A 97 6.037 0.171 2.120 1.00 0.00 H new ATOM 0 HG21 THR A 97 7.179 -3.081 2.913 1.00 0.00 H new ATOM 0 HG22 THR A 97 5.820 -3.870 2.078 1.00 0.00 H new ATOM 0 HG23 THR A 97 6.990 -2.900 1.152 1.00 0.00 H new ATOM 146 N GLY A 98 4.379 -3.562 -0.104 1.00 0.00 N ATOM 147 CA GLY A 98 3.991 -4.948 -0.333 1.00 0.00 C ATOM 148 C GLY A 98 2.861 -5.143 -1.346 1.00 0.00 C ATOM 149 O GLY A 98 2.558 -6.289 -1.679 1.00 0.00 O ATOM 0 H GLY A 98 5.118 -3.233 -0.726 1.00 0.00 H new ATOM 0 HA2 GLY A 98 4.865 -5.503 -0.675 1.00 0.00 H new ATOM 0 HA3 GLY A 98 3.687 -5.386 0.617 1.00 0.00 H new ATOM 153 N CYS A 99 2.238 -4.069 -1.844 1.00 0.00 N ATOM 154 CA CYS A 99 1.218 -4.178 -2.885 1.00 0.00 C ATOM 155 C CYS A 99 1.861 -4.105 -4.266 1.00 0.00 C ATOM 156 O CYS A 99 2.669 -3.148 -4.476 1.00 0.00 O ATOM 157 CB CYS A 99 0.161 -3.083 -2.738 1.00 0.00 C ATOM 158 SG CYS A 99 -1.189 -3.280 -3.923 1.00 0.00 S ATOM 159 OXT CYS A 99 1.540 -5.002 -5.108 1.00 0.00 O ATOM 0 H CYS A 99 2.425 -3.114 -1.540 1.00 0.00 H new ATOM 0 HA CYS A 99 0.725 -5.144 -2.773 1.00 0.00 H new ATOM 0 HB2 CYS A 99 -0.241 -3.101 -1.725 1.00 0.00 H new ATOM 0 HB3 CYS A 99 0.627 -2.108 -2.879 1.00 0.00 H new