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 31:sc= 0.325 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 88 2.044 4.059 1.766 1.00 0.00 N ATOM 18 CA CYS A 88 1.173 2.888 1.877 1.00 0.00 C ATOM 19 C CYS A 88 0.155 3.001 3.026 1.00 0.00 C ATOM 20 O CYS A 88 -0.252 1.985 3.585 1.00 0.00 O ATOM 21 CB CYS A 88 2.043 1.631 2.060 1.00 0.00 C ATOM 22 SG CYS A 88 3.027 1.129 0.629 1.00 0.00 S ATOM 0 HA CYS A 88 0.592 2.822 0.957 1.00 0.00 H new ATOM 0 HB2 CYS A 88 2.719 1.801 2.898 1.00 0.00 H new ATOM 0 HB3 CYS A 88 1.393 0.801 2.337 1.00 0.00 H new ATOM 27 N GLU A 89 -0.298 4.211 3.372 1.00 0.00 N ATOM 28 CA GLU A 89 -1.159 4.460 4.521 1.00 0.00 C ATOM 29 C GLU A 89 -2.458 3.651 4.443 1.00 0.00 C ATOM 30 O GLU A 89 -2.944 3.162 5.459 1.00 0.00 O ATOM 31 CB GLU A 89 -1.406 5.969 4.672 1.00 0.00 C ATOM 32 CG GLU A 89 -2.071 6.629 3.454 1.00 0.00 C ATOM 33 CD GLU A 89 -2.154 8.141 3.631 1.00 0.00 C ATOM 34 OE1 GLU A 89 -1.112 8.793 3.403 1.00 0.00 O ATOM 35 OE2 GLU A 89 -3.251 8.612 4.001 1.00 0.00 O ATOM 0 H GLU A 89 -0.069 5.056 2.849 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.651 4.116 5.422 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -2.033 6.136 5.548 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -0.453 6.463 4.863 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -1.503 6.395 2.554 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -3.072 6.220 3.315 1.00 0.00 H new ATOM 42 N ILE A 90 -2.996 3.496 3.231 1.00 0.00 N ATOM 43 CA ILE A 90 -4.129 2.627 2.938 1.00 0.00 C ATOM 44 C ILE A 90 -3.714 1.565 1.913 1.00 0.00 C ATOM 45 O ILE A 90 -4.521 1.162 1.080 1.00 0.00 O ATOM 46 CB ILE A 90 -5.334 3.471 2.472 1.00 0.00 C ATOM 47 CG1 ILE A 90 -4.986 4.342 1.247 1.00 0.00 C ATOM 48 CG2 ILE A 90 -5.844 4.330 3.639 1.00 0.00 C ATOM 49 CD1 ILE A 90 -6.220 5.008 0.633 1.00 0.00 C ATOM 0 H ILE A 90 -2.644 3.985 2.408 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.442 2.100 3.839 1.00 0.00 H new ATOM 0 HB ILE A 90 -6.127 2.793 2.157 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -4.271 5.110 1.542 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -4.497 3.725 0.493 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -6.695 4.925 3.308 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -6.152 3.683 4.460 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -5.048 4.993 3.978 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -5.920 5.609 -0.225 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -6.925 4.241 0.311 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -6.695 5.648 1.376 1.00 0.00 H new ATOM 61 N CYS A 91 -2.450 1.123 1.963 1.00 0.00 N ATOM 62 CA CYS A 91 -1.876 0.162 1.023 1.00 0.00 C ATOM 63 C CYS A 91 -2.208 0.542 -0.423 1.00 0.00 C ATOM 64 O CYS A 91 -2.826 -0.213 -1.168 1.00 0.00 O ATOM 65 CB CYS A 91 -2.285 -1.267 1.392 1.00 0.00 C ATOM 66 SG CYS A 91 -1.433 -1.903 2.851 1.00 0.00 S ATOM 0 H CYS A 91 -1.788 1.433 2.674 1.00 0.00 H new ATOM 0 HA CYS A 91 -0.789 0.196 1.098 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -3.360 -1.295 1.567 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -2.082 -1.925 0.547 1.00 0.00 H new ATOM 71 N ALA A 92 -1.785 1.749 -0.810 1.00 0.00 N ATOM 72 CA ALA A 92 -2.257 2.445 -2.000 1.00 0.00 C ATOM 73 C ALA A 92 -1.913 1.761 -3.329 1.00 0.00 C ATOM 74 O ALA A 92 -2.498 2.116 -4.350 1.00 0.00 O ATOM 75 CB ALA A 92 -1.701 3.871 -1.979 1.00 0.00 C ATOM 0 H ALA A 92 -1.087 2.279 -0.288 1.00 0.00 H new ATOM 0 HA ALA A 92 -3.346 2.435 -1.957 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -2.044 4.408 -2.863 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -2.051 4.385 -1.084 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -0.612 3.837 -1.975 1.00 0.00 H new ATOM 81 N TYR A 93 -0.954 0.830 -3.351 1.00 0.00 N ATOM 82 CA TYR A 93 -0.484 0.178 -4.570 1.00 0.00 C ATOM 83 C TYR A 93 -0.265 -1.300 -4.276 1.00 0.00 C ATOM 84 O TYR A 93 -0.003 -1.654 -3.130 1.00 0.00 O ATOM 85 CB TYR A 93 0.845 0.795 -5.043 1.00 0.00 C ATOM 86 CG TYR A 93 1.052 2.258 -4.704 1.00 0.00 C ATOM 87 CD1 TYR A 93 0.305 3.256 -5.357 1.00 0.00 C ATOM 88 CD2 TYR A 93 1.983 2.619 -3.712 1.00 0.00 C ATOM 89 CE1 TYR A 93 0.460 4.602 -4.990 1.00 0.00 C ATOM 90 CE2 TYR A 93 2.133 3.965 -3.343 1.00 0.00 C ATOM 91 CZ TYR A 93 1.365 4.955 -3.974 1.00 0.00 C ATOM 92 OH TYR A 93 1.495 6.257 -3.600 1.00 0.00 O ATOM 0 H TYR A 93 -0.478 0.506 -2.509 1.00 0.00 H new ATOM 0 HA TYR A 93 -1.229 0.312 -5.354 1.00 0.00 H new ATOM 0 HB2 TYR A 93 1.664 0.222 -4.609 1.00 0.00 H new ATOM 0 HB3 TYR A 93 0.913 0.679 -6.125 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -0.388 2.986 -6.141 1.00 0.00 H new ATOM 0 HD2 TYR A 93 2.583 1.859 -3.234 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -0.117 5.367 -5.489 1.00 0.00 H new ATOM 0 HE2 TYR A 93 2.840 4.238 -2.573 1.00 0.00 H new ATOM 0 HH TYR A 93 2.161 6.327 -2.885 1.00 0.00 H new ATOM 102 N ALA A 94 -0.275 -2.149 -5.308 1.00 0.00 N ATOM 103 CA ALA A 94 0.049 -3.568 -5.174 1.00 0.00 C ATOM 104 C ALA A 94 1.410 -3.778 -4.497 1.00 0.00 C ATOM 105 O ALA A 94 1.597 -4.737 -3.752 1.00 0.00 O ATOM 106 CB ALA A 94 0.025 -4.228 -6.556 1.00 0.00 C ATOM 0 H ALA A 94 -0.509 -1.869 -6.261 1.00 0.00 H new ATOM 0 HA ALA A 94 -0.702 -4.034 -4.535 1.00 0.00 H new ATOM 0 HB1 ALA A 94 0.266 -5.286 -6.458 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -0.968 -4.121 -6.993 1.00 0.00 H new ATOM 0 HB3 ALA A 94 0.759 -3.747 -7.202 1.00 0.00 H new ATOM 112 N ALA A 95 2.359 -2.868 -4.750 1.00 0.00 N ATOM 113 CA ALA A 95 3.665 -2.861 -4.102 1.00 0.00 C ATOM 114 C ALA A 95 3.542 -2.872 -2.573 1.00 0.00 C ATOM 115 O ALA A 95 4.380 -3.463 -1.890 1.00 0.00 O ATOM 116 CB ALA A 95 4.459 -1.638 -4.568 1.00 0.00 C ATOM 0 H ALA A 95 2.234 -2.109 -5.420 1.00 0.00 H new ATOM 0 HA ALA A 95 4.193 -3.770 -4.388 1.00 0.00 H new ATOM 0 HB1 ALA A 95 5.436 -1.632 -4.084 1.00 0.00 H new ATOM 0 HB2 ALA A 95 4.590 -1.680 -5.649 1.00 0.00 H new ATOM 0 HB3 ALA A 95 3.917 -0.730 -4.303 1.00 0.00 H new ATOM 122 N CYS A 96 2.502 -2.232 -2.029 1.00 0.00 N ATOM 123 CA CYS A 96 2.199 -2.259 -0.605 1.00 0.00 C ATOM 124 C CYS A 96 1.644 -3.642 -0.265 1.00 0.00 C ATOM 125 O CYS A 96 0.446 -3.799 -0.040 1.00 0.00 O ATOM 126 CB CYS A 96 1.184 -1.164 -0.245 1.00 0.00 C ATOM 127 SG CYS A 96 1.581 0.533 -0.736 1.00 0.00 S ATOM 0 H CYS A 96 1.844 -1.677 -2.575 1.00 0.00 H new ATOM 0 HA CYS A 96 3.103 -2.067 -0.027 1.00 0.00 H new ATOM 0 HB2 CYS A 96 0.228 -1.430 -0.695 1.00 0.00 H new ATOM 0 HB3 CYS A 96 1.043 -1.178 0.836 1.00 0.00 H new ATOM 132 N THR A 97 2.511 -4.654 -0.270 1.00 0.00 N ATOM 133 CA THR A 97 2.121 -6.038 -0.051 1.00 0.00 C ATOM 134 C THR A 97 1.745 -6.286 1.419 1.00 0.00 C ATOM 135 O THR A 97 1.555 -5.354 2.202 1.00 0.00 O ATOM 136 CB THR A 97 3.220 -6.976 -0.582 1.00 0.00 C ATOM 137 OG1 THR A 97 2.760 -8.315 -0.585 1.00 0.00 O ATOM 138 CG2 THR A 97 4.520 -6.890 0.226 1.00 0.00 C ATOM 0 H THR A 97 3.511 -4.531 -0.428 1.00 0.00 H new ATOM 0 HA THR A 97 1.216 -6.260 -0.616 1.00 0.00 H new ATOM 0 HB THR A 97 3.443 -6.649 -1.598 1.00 0.00 H new ATOM 0 HG1 THR A 97 1.792 -8.328 -0.736 1.00 0.00 H new ATOM 0 HG21 THR A 97 5.257 -7.574 -0.196 1.00 0.00 H new ATOM 0 HG22 THR A 97 4.906 -5.871 0.187 1.00 0.00 H new ATOM 0 HG23 THR A 97 4.323 -7.164 1.263 1.00 0.00 H new ATOM 146 N GLY A 98 1.587 -7.557 1.794 1.00 0.00 N ATOM 147 CA GLY A 98 0.986 -7.952 3.062 1.00 0.00 C ATOM 148 C GLY A 98 -0.524 -7.735 2.989 1.00 0.00 C ATOM 149 O GLY A 98 -1.297 -8.687 3.067 1.00 0.00 O ATOM 0 H GLY A 98 1.877 -8.347 1.217 1.00 0.00 H new ATOM 0 HA2 GLY A 98 1.206 -8.999 3.272 1.00 0.00 H new ATOM 0 HA3 GLY A 98 1.411 -7.367 3.878 1.00 0.00 H new ATOM 153 N CYS A 99 -0.936 -6.483 2.773 1.00 0.00 N ATOM 154 CA CYS A 99 -2.270 -6.142 2.292 1.00 0.00 C ATOM 155 C CYS A 99 -2.602 -6.956 1.038 1.00 0.00 C ATOM 156 O CYS A 99 -1.677 -7.108 0.181 1.00 0.00 O ATOM 157 CB CYS A 99 -2.327 -4.649 1.962 1.00 0.00 C ATOM 158 SG CYS A 99 -2.583 -3.551 3.368 1.00 0.00 S ATOM 159 OXT CYS A 99 -3.787 -7.403 0.936 1.00 0.00 O ATOM 0 H CYS A 99 -0.341 -5.669 2.931 1.00 0.00 H new ATOM 0 HA CYS A 99 -2.998 -6.374 3.069 1.00 0.00 H new ATOM 0 HB2 CYS A 99 -1.396 -4.368 1.469 1.00 0.00 H new ATOM 0 HB3 CYS A 99 -3.130 -4.484 1.244 1.00 0.00 H new