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 8:sc= 0.547 USER MOD ----------------------------------------------------------------- ATOM 27 N GLU A 89 0.808 4.525 -2.899 1.00 0.00 N ATOM 28 CA GLU A 89 -0.243 4.606 -3.906 1.00 0.00 C ATOM 29 C GLU A 89 -1.581 4.171 -3.275 1.00 0.00 C ATOM 30 O GLU A 89 -1.665 3.951 -2.066 1.00 0.00 O ATOM 31 CB GLU A 89 0.135 3.710 -5.097 1.00 0.00 C ATOM 32 CG GLU A 89 1.500 4.088 -5.690 1.00 0.00 C ATOM 33 CD GLU A 89 1.819 3.229 -6.908 1.00 0.00 C ATOM 34 OE1 GLU A 89 2.412 2.148 -6.699 1.00 0.00 O ATOM 35 OE2 GLU A 89 1.449 3.661 -8.021 1.00 0.00 O ATOM 0 HA GLU A 89 -0.353 5.628 -4.267 1.00 0.00 H new ATOM 0 HB2 GLU A 89 0.155 2.669 -4.775 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -0.631 3.791 -5.869 1.00 0.00 H new ATOM 0 HG2 GLU A 89 1.500 5.141 -5.972 1.00 0.00 H new ATOM 0 HG3 GLU A 89 2.277 3.960 -4.936 1.00 0.00 H new ATOM 42 N ILE A 90 -2.626 3.992 -4.089 1.00 0.00 N ATOM 43 CA ILE A 90 -3.910 3.461 -3.634 1.00 0.00 C ATOM 44 C ILE A 90 -3.781 1.953 -3.350 1.00 0.00 C ATOM 45 O ILE A 90 -4.346 1.108 -4.039 1.00 0.00 O ATOM 46 CB ILE A 90 -5.030 3.859 -4.625 1.00 0.00 C ATOM 47 CG1 ILE A 90 -6.436 3.407 -4.184 1.00 0.00 C ATOM 48 CG2 ILE A 90 -4.786 3.388 -6.068 1.00 0.00 C ATOM 49 CD1 ILE A 90 -6.810 3.873 -2.774 1.00 0.00 C ATOM 0 H ILE A 90 -2.603 4.213 -5.085 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.205 3.906 -2.684 1.00 0.00 H new ATOM 0 HB ILE A 90 -4.992 4.948 -4.610 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -7.171 3.789 -4.892 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -6.489 2.319 -4.225 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -5.615 3.706 -6.700 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -3.858 3.822 -6.441 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -4.711 2.301 -6.088 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -7.812 3.520 -2.528 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -6.096 3.469 -2.056 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -6.789 4.962 -2.733 1.00 0.00 H new ATOM 61 N CYS A 91 -2.996 1.611 -2.328 1.00 0.00 N ATOM 62 CA CYS A 91 -2.649 0.244 -1.980 1.00 0.00 C ATOM 63 C CYS A 91 -3.610 -0.270 -0.918 1.00 0.00 C ATOM 64 O CYS A 91 -3.751 0.343 0.137 1.00 0.00 O ATOM 65 CB CYS A 91 -1.210 0.193 -1.453 1.00 0.00 C ATOM 66 SG CYS A 91 0.060 0.277 -2.735 1.00 0.00 S ATOM 0 H CYS A 91 -2.575 2.301 -1.706 1.00 0.00 H new ATOM 0 HA CYS A 91 -2.724 -0.386 -2.866 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -1.062 1.019 -0.758 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -1.076 -0.729 -0.887 1.00 0.00 H new ATOM 71 N ALA A 92 -4.226 -1.432 -1.163 1.00 0.00 N ATOM 72 CA ALA A 92 -4.976 -2.152 -0.139 1.00 0.00 C ATOM 73 C ALA A 92 -4.089 -2.370 1.090 1.00 0.00 C ATOM 74 O ALA A 92 -4.516 -2.185 2.229 1.00 0.00 O ATOM 75 CB ALA A 92 -5.470 -3.486 -0.703 1.00 0.00 C ATOM 0 H ALA A 92 -4.216 -1.894 -2.072 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.844 -1.565 0.163 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -6.030 -4.021 0.065 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -6.117 -3.301 -1.561 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -4.616 -4.088 -1.015 1.00 0.00 H new ATOM 81 N TYR A 93 -2.821 -2.719 0.849 1.00 0.00 N ATOM 82 CA TYR A 93 -1.794 -2.714 1.876 1.00 0.00 C ATOM 83 C TYR A 93 -1.457 -1.265 2.234 1.00 0.00 C ATOM 84 O TYR A 93 -0.432 -0.726 1.819 1.00 0.00 O ATOM 85 CB TYR A 93 -0.552 -3.458 1.399 1.00 0.00 C ATOM 86 CG TYR A 93 -0.739 -4.943 1.165 1.00 0.00 C ATOM 87 CD1 TYR A 93 -1.349 -5.405 -0.017 1.00 0.00 C ATOM 88 CD2 TYR A 93 -0.290 -5.869 2.125 1.00 0.00 C ATOM 89 CE1 TYR A 93 -1.504 -6.783 -0.241 1.00 0.00 C ATOM 90 CE2 TYR A 93 -0.428 -7.248 1.892 1.00 0.00 C ATOM 91 CZ TYR A 93 -1.020 -7.704 0.704 1.00 0.00 C ATOM 92 OH TYR A 93 -1.131 -9.043 0.477 1.00 0.00 O ATOM 0 H TYR A 93 -2.485 -3.012 -0.068 1.00 0.00 H new ATOM 0 HA TYR A 93 -2.164 -3.228 2.763 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.208 -3.001 0.471 1.00 0.00 H new ATOM 0 HB3 TYR A 93 0.240 -3.319 2.135 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -1.699 -4.697 -0.754 1.00 0.00 H new ATOM 0 HD2 TYR A 93 0.161 -5.519 3.042 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -1.994 -7.134 -1.137 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -0.078 -7.957 2.628 1.00 0.00 H new ATOM 0 HH TYR A 93 -0.745 -9.536 1.231 1.00 0.00 H new ATOM 102 N ALA A 94 -2.340 -0.652 3.018 1.00 0.00 N ATOM 103 CA ALA A 94 -2.317 0.763 3.364 1.00 0.00 C ATOM 104 C ALA A 94 -0.941 1.219 3.860 1.00 0.00 C ATOM 105 O ALA A 94 -0.496 2.324 3.547 1.00 0.00 O ATOM 106 CB ALA A 94 -3.393 1.043 4.416 1.00 0.00 C ATOM 0 H ALA A 94 -3.121 -1.149 3.446 1.00 0.00 H new ATOM 0 HA ALA A 94 -2.526 1.336 2.461 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -3.379 2.101 4.678 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -4.372 0.781 4.014 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -3.195 0.446 5.306 1.00 0.00 H new ATOM 112 N ALA A 95 -0.280 0.353 4.636 1.00 0.00 N ATOM 113 CA ALA A 95 1.023 0.596 5.246 1.00 0.00 C ATOM 114 C ALA A 95 2.180 0.627 4.237 1.00 0.00 C ATOM 115 O ALA A 95 3.308 0.903 4.632 1.00 0.00 O ATOM 116 CB ALA A 95 1.275 -0.473 6.313 1.00 0.00 C ATOM 0 H ALA A 95 -0.655 -0.568 4.862 1.00 0.00 H new ATOM 0 HA ALA A 95 0.993 1.590 5.692 1.00 0.00 H new ATOM 0 HB1 ALA A 95 2.247 -0.302 6.777 1.00 0.00 H new ATOM 0 HB2 ALA A 95 0.496 -0.419 7.073 1.00 0.00 H new ATOM 0 HB3 ALA A 95 1.262 -1.460 5.850 1.00 0.00 H new ATOM 122 N CYS A 96 1.926 0.348 2.955 1.00 0.00 N ATOM 123 CA CYS A 96 2.904 0.466 1.878 1.00 0.00 C ATOM 124 C CYS A 96 3.984 -0.607 1.983 1.00 0.00 C ATOM 125 O CYS A 96 5.179 -0.324 2.040 1.00 0.00 O ATOM 126 CB CYS A 96 3.504 1.881 1.832 1.00 0.00 C ATOM 127 SG CYS A 96 4.130 2.399 0.214 1.00 0.00 S ATOM 0 H CYS A 96 1.013 0.027 2.634 1.00 0.00 H new ATOM 0 HA CYS A 96 2.384 0.300 0.934 1.00 0.00 H new ATOM 0 HB2 CYS A 96 2.743 2.592 2.154 1.00 0.00 H new ATOM 0 HB3 CYS A 96 4.319 1.937 2.554 1.00 0.00 H new ATOM 0 HG CYS A 96 4.608 3.605 0.299 1.00 0.00 H new ATOM 132 N THR A 97 3.566 -1.872 2.026 1.00 0.00 N ATOM 133 CA THR A 97 4.450 -3.029 2.046 1.00 0.00 C ATOM 134 C THR A 97 3.651 -4.192 1.468 1.00 0.00 C ATOM 135 O THR A 97 2.471 -4.329 1.780 1.00 0.00 O ATOM 136 CB THR A 97 4.924 -3.303 3.485 1.00 0.00 C ATOM 137 OG1 THR A 97 5.797 -2.279 3.917 1.00 0.00 O ATOM 138 CG2 THR A 97 5.689 -4.624 3.611 1.00 0.00 C ATOM 0 H THR A 97 2.578 -2.123 2.048 1.00 0.00 H new ATOM 0 HA THR A 97 5.351 -2.869 1.453 1.00 0.00 H new ATOM 0 HB THR A 97 4.022 -3.348 4.095 1.00 0.00 H new ATOM 0 HG1 THR A 97 5.803 -1.554 3.257 1.00 0.00 H new ATOM 0 HG21 THR A 97 6.000 -4.767 4.646 1.00 0.00 H new ATOM 0 HG22 THR A 97 5.043 -5.449 3.309 1.00 0.00 H new ATOM 0 HG23 THR A 97 6.569 -4.598 2.968 1.00 0.00 H new ATOM 146 N GLY A 98 4.267 -4.997 0.598 1.00 0.00 N ATOM 147 CA GLY A 98 3.603 -6.123 -0.045 1.00 0.00 C ATOM 148 C GLY A 98 2.418 -5.690 -0.912 1.00 0.00 C ATOM 149 O GLY A 98 1.474 -6.455 -1.088 1.00 0.00 O ATOM 0 H GLY A 98 5.242 -4.882 0.322 1.00 0.00 H new ATOM 0 HA2 GLY A 98 4.323 -6.660 -0.662 1.00 0.00 H new ATOM 0 HA3 GLY A 98 3.255 -6.819 0.718 1.00 0.00 H new ATOM 153 N CYS A 99 2.481 -4.482 -1.482 1.00 0.00 N ATOM 154 CA CYS A 99 1.439 -3.954 -2.356 1.00 0.00 C ATOM 155 C CYS A 99 1.702 -4.376 -3.799 1.00 0.00 C ATOM 156 O CYS A 99 2.884 -4.223 -4.237 1.00 0.00 O ATOM 157 CB CYS A 99 1.388 -2.429 -2.258 1.00 0.00 C ATOM 158 SG CYS A 99 0.180 -1.693 -3.386 1.00 0.00 S ATOM 159 OXT CYS A 99 0.721 -4.845 -4.457 1.00 0.00 O ATOM 0 H CYS A 99 3.264 -3.842 -1.346 1.00 0.00 H new ATOM 0 HA CYS A 99 0.478 -4.358 -2.038 1.00 0.00 H new ATOM 0 HB2 CYS A 99 1.144 -2.143 -1.235 1.00 0.00 H new ATOM 0 HB3 CYS A 99 2.376 -2.022 -2.475 1.00 0.00 H new