USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 67 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 97 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 88 1.895 3.570 1.726 1.00 0.00 N ATOM 18 CA CYS A 88 0.989 2.451 1.983 1.00 0.00 C ATOM 19 C CYS A 88 -0.042 2.766 3.073 1.00 0.00 C ATOM 20 O CYS A 88 -0.565 1.854 3.707 1.00 0.00 O ATOM 21 CB CYS A 88 1.804 1.198 2.341 1.00 0.00 C ATOM 22 SG CYS A 88 2.850 0.568 1.009 1.00 0.00 S ATOM 0 HA CYS A 88 0.422 2.266 1.070 1.00 0.00 H new ATOM 0 HB2 CYS A 88 2.433 1.425 3.202 1.00 0.00 H new ATOM 0 HB3 CYS A 88 1.116 0.410 2.648 1.00 0.00 H new ATOM 27 N GLU A 89 -0.383 4.042 3.276 1.00 0.00 N ATOM 28 CA GLU A 89 -1.200 4.489 4.395 1.00 0.00 C ATOM 29 C GLU A 89 -2.591 3.859 4.322 1.00 0.00 C ATOM 30 O GLU A 89 -3.146 3.441 5.333 1.00 0.00 O ATOM 31 CB GLU A 89 -1.273 6.024 4.416 1.00 0.00 C ATOM 32 CG GLU A 89 0.085 6.714 4.190 1.00 0.00 C ATOM 33 CD GLU A 89 1.209 6.098 5.018 1.00 0.00 C ATOM 34 OE1 GLU A 89 1.168 6.273 6.253 1.00 0.00 O ATOM 35 OE2 GLU A 89 2.086 5.459 4.393 1.00 0.00 O ATOM 0 H GLU A 89 -0.093 4.799 2.657 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.740 4.164 5.328 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -1.971 6.356 3.647 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -1.678 6.346 5.375 1.00 0.00 H new ATOM 0 HG2 GLU A 89 0.345 6.656 3.133 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -0.005 7.772 4.438 1.00 0.00 H new ATOM 42 N ILE A 90 -3.125 3.775 3.102 1.00 0.00 N ATOM 43 CA ILE A 90 -4.333 3.029 2.775 1.00 0.00 C ATOM 44 C ILE A 90 -3.978 1.916 1.783 1.00 0.00 C ATOM 45 O ILE A 90 -4.762 1.605 0.891 1.00 0.00 O ATOM 46 CB ILE A 90 -5.409 3.997 2.238 1.00 0.00 C ATOM 47 CG1 ILE A 90 -4.900 4.807 1.029 1.00 0.00 C ATOM 48 CG2 ILE A 90 -5.863 4.932 3.369 1.00 0.00 C ATOM 49 CD1 ILE A 90 -6.023 5.581 0.329 1.00 0.00 C ATOM 0 H ILE A 90 -2.713 4.240 2.293 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.752 2.554 3.662 1.00 0.00 H new ATOM 0 HB ILE A 90 -6.258 3.409 1.890 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -4.133 5.506 1.361 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -4.428 4.132 0.315 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -6.623 5.617 2.992 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -6.279 4.341 4.185 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -5.009 5.503 3.734 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -5.612 6.135 -0.515 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -6.779 4.882 -0.029 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -6.478 6.278 1.033 1.00 0.00 H new ATOM 61 N CYS A 91 -2.779 1.333 1.924 1.00 0.00 N ATOM 62 CA CYS A 91 -2.229 0.342 1.002 1.00 0.00 C ATOM 63 C CYS A 91 -2.383 0.805 -0.449 1.00 0.00 C ATOM 64 O CYS A 91 -2.942 0.102 -1.287 1.00 0.00 O ATOM 65 CB CYS A 91 -2.861 -1.034 1.234 1.00 0.00 C ATOM 66 SG CYS A 91 -2.642 -1.715 2.890 1.00 0.00 S ATOM 0 H CYS A 91 -2.154 1.546 2.702 1.00 0.00 H new ATOM 0 HA CYS A 91 -1.162 0.243 1.200 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -3.929 -0.965 1.026 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -2.441 -1.735 0.513 1.00 0.00 H new ATOM 71 N ALA A 92 -1.886 2.012 -0.737 1.00 0.00 N ATOM 72 CA ALA A 92 -2.184 2.747 -1.961 1.00 0.00 C ATOM 73 C ALA A 92 -1.796 2.021 -3.256 1.00 0.00 C ATOM 74 O ALA A 92 -2.292 2.390 -4.318 1.00 0.00 O ATOM 75 CB ALA A 92 -1.500 4.116 -1.895 1.00 0.00 C ATOM 0 H ALA A 92 -1.254 2.511 -0.111 1.00 0.00 H new ATOM 0 HA ALA A 92 -3.268 2.847 -2.007 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -1.716 4.675 -2.806 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -1.874 4.668 -1.033 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -0.423 3.980 -1.799 1.00 0.00 H new ATOM 81 N TYR A 93 -0.899 1.032 -3.196 1.00 0.00 N ATOM 82 CA TYR A 93 -0.416 0.311 -4.365 1.00 0.00 C ATOM 83 C TYR A 93 -0.284 -1.170 -4.032 1.00 0.00 C ATOM 84 O TYR A 93 0.042 -1.521 -2.901 1.00 0.00 O ATOM 85 CB TYR A 93 0.944 0.879 -4.791 1.00 0.00 C ATOM 86 CG TYR A 93 0.927 2.368 -5.069 1.00 0.00 C ATOM 87 CD1 TYR A 93 0.433 2.849 -6.295 1.00 0.00 C ATOM 88 CD2 TYR A 93 1.369 3.276 -4.088 1.00 0.00 C ATOM 89 CE1 TYR A 93 0.364 4.233 -6.533 1.00 0.00 C ATOM 90 CE2 TYR A 93 1.292 4.659 -4.323 1.00 0.00 C ATOM 91 CZ TYR A 93 0.786 5.137 -5.543 1.00 0.00 C ATOM 92 OH TYR A 93 0.707 6.479 -5.761 1.00 0.00 O ATOM 0 H TYR A 93 -0.486 0.710 -2.321 1.00 0.00 H new ATOM 0 HA TYR A 93 -1.124 0.429 -5.186 1.00 0.00 H new ATOM 0 HB2 TYR A 93 1.674 0.674 -4.008 1.00 0.00 H new ATOM 0 HB3 TYR A 93 1.281 0.356 -5.686 1.00 0.00 H new ATOM 0 HD1 TYR A 93 0.106 2.154 -7.055 1.00 0.00 H new ATOM 0 HD2 TYR A 93 1.768 2.909 -3.154 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -0.013 4.601 -7.476 1.00 0.00 H new ATOM 0 HE2 TYR A 93 1.622 5.355 -3.566 1.00 0.00 H new ATOM 0 HH TYR A 93 1.039 6.958 -4.974 1.00 0.00 H new ATOM 102 N ALA A 94 -0.461 -2.035 -5.037 1.00 0.00 N ATOM 103 CA ALA A 94 -0.242 -3.475 -4.910 1.00 0.00 C ATOM 104 C ALA A 94 1.169 -3.790 -4.396 1.00 0.00 C ATOM 105 O ALA A 94 1.380 -4.807 -3.742 1.00 0.00 O ATOM 106 CB ALA A 94 -0.486 -4.147 -6.263 1.00 0.00 C ATOM 0 H ALA A 94 -0.763 -1.750 -5.969 1.00 0.00 H new ATOM 0 HA ALA A 94 -0.946 -3.868 -4.176 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -0.323 -5.221 -6.171 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -1.512 -3.962 -6.582 1.00 0.00 H new ATOM 0 HB3 ALA A 94 0.203 -3.738 -7.002 1.00 0.00 H new ATOM 112 N ALA A 95 2.128 -2.899 -4.671 1.00 0.00 N ATOM 113 CA ALA A 95 3.485 -2.963 -4.142 1.00 0.00 C ATOM 114 C ALA A 95 3.518 -3.094 -2.614 1.00 0.00 C ATOM 115 O ALA A 95 4.504 -3.593 -2.071 1.00 0.00 O ATOM 116 CB ALA A 95 4.256 -1.719 -4.588 1.00 0.00 C ATOM 0 H ALA A 95 1.973 -2.097 -5.282 1.00 0.00 H new ATOM 0 HA ALA A 95 3.957 -3.861 -4.540 1.00 0.00 H new ATOM 0 HB1 ALA A 95 5.272 -1.761 -4.196 1.00 0.00 H new ATOM 0 HB2 ALA A 95 4.289 -1.682 -5.677 1.00 0.00 H new ATOM 0 HB3 ALA A 95 3.757 -0.827 -4.210 1.00 0.00 H new ATOM 122 N CYS A 96 2.466 -2.657 -1.913 1.00 0.00 N ATOM 123 CA CYS A 96 2.334 -2.767 -0.463 1.00 0.00 C ATOM 124 C CYS A 96 2.056 -4.224 -0.069 1.00 0.00 C ATOM 125 O CYS A 96 1.007 -4.549 0.489 1.00 0.00 O ATOM 126 CB CYS A 96 1.226 -1.822 0.026 1.00 0.00 C ATOM 127 SG CYS A 96 1.464 -0.078 -0.397 1.00 0.00 S ATOM 0 H CYS A 96 1.664 -2.206 -2.353 1.00 0.00 H new ATOM 0 HA CYS A 96 3.266 -2.470 0.017 1.00 0.00 H new ATOM 0 HB2 CYS A 96 0.276 -2.155 -0.391 1.00 0.00 H new ATOM 0 HB3 CYS A 96 1.147 -1.910 1.110 1.00 0.00 H new ATOM 132 N THR A 97 3.004 -5.113 -0.370 1.00 0.00 N ATOM 133 CA THR A 97 2.892 -6.536 -0.099 1.00 0.00 C ATOM 134 C THR A 97 2.558 -6.761 1.376 1.00 0.00 C ATOM 135 O THR A 97 3.059 -6.056 2.251 1.00 0.00 O ATOM 136 CB THR A 97 4.164 -7.271 -0.556 1.00 0.00 C ATOM 137 OG1 THR A 97 4.032 -8.663 -0.348 1.00 0.00 O ATOM 138 CG2 THR A 97 5.443 -6.775 0.129 1.00 0.00 C ATOM 0 H THR A 97 3.884 -4.854 -0.816 1.00 0.00 H new ATOM 0 HA THR A 97 2.070 -6.961 -0.676 1.00 0.00 H new ATOM 0 HB THR A 97 4.267 -7.052 -1.619 1.00 0.00 H new ATOM 0 HG1 THR A 97 4.848 -9.117 -0.645 1.00 0.00 H new ATOM 0 HG21 THR A 97 6.298 -7.340 -0.244 1.00 0.00 H new ATOM 0 HG22 THR A 97 5.585 -5.716 -0.088 1.00 0.00 H new ATOM 0 HG23 THR A 97 5.357 -6.916 1.206 1.00 0.00 H new ATOM 146 N GLY A 98 1.668 -7.718 1.635 1.00 0.00 N ATOM 147 CA GLY A 98 1.039 -7.902 2.933 1.00 0.00 C ATOM 148 C GLY A 98 -0.395 -7.379 2.899 1.00 0.00 C ATOM 149 O GLY A 98 -1.288 -8.015 3.455 1.00 0.00 O ATOM 0 H GLY A 98 1.362 -8.395 0.936 1.00 0.00 H new ATOM 0 HA2 GLY A 98 1.043 -8.958 3.201 1.00 0.00 H new ATOM 0 HA3 GLY A 98 1.608 -7.376 3.700 1.00 0.00 H new ATOM 153 N CYS A 99 -0.637 -6.243 2.234 1.00 0.00 N ATOM 154 CA CYS A 99 -1.992 -5.720 2.093 1.00 0.00 C ATOM 155 C CYS A 99 -2.831 -6.641 1.207 1.00 0.00 C ATOM 156 O CYS A 99 -2.243 -7.210 0.234 1.00 0.00 O ATOM 157 CB CYS A 99 -1.980 -4.302 1.530 1.00 0.00 C ATOM 158 SG CYS A 99 -1.128 -3.081 2.555 1.00 0.00 S ATOM 159 OXT CYS A 99 -4.062 -6.753 1.493 1.00 0.00 O ATOM 0 H CYS A 99 0.085 -5.675 1.790 1.00 0.00 H new ATOM 0 HA CYS A 99 -2.443 -5.683 3.085 1.00 0.00 H new ATOM 0 HB2 CYS A 99 -1.509 -4.321 0.547 1.00 0.00 H new ATOM 0 HB3 CYS A 99 -3.010 -3.976 1.384 1.00 0.00 H new