USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 95 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 Set 1.1: A 10 ASN : amide:sc= 0.329 K(o=0.7,f=-0.88) USER MOD Set 1.2: A 17 THR OG1 : rot -100:sc= 0.367 USER MOD Single : A 7 TYR OH : rot 180:sc= -0.0104 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 83 N GLY A 6 6.582 7.714 -0.191 1.00 0.00 N ATOM 84 CA GLY A 6 7.816 7.829 0.579 1.00 0.00 C ATOM 85 C GLY A 6 8.415 6.446 0.823 1.00 0.00 C ATOM 86 O GLY A 6 9.528 6.320 1.332 1.00 0.00 O ATOM 0 HA2 GLY A 6 8.531 8.454 0.043 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.615 8.320 1.531 1.00 0.00 H new ATOM 90 N TYR A 7 7.663 5.414 0.443 1.00 0.00 N ATOM 91 CA TYR A 7 8.111 4.033 0.606 1.00 0.00 C ATOM 92 C TYR A 7 8.367 3.400 -0.756 1.00 0.00 C ATOM 93 O TYR A 7 7.645 3.666 -1.718 1.00 0.00 O ATOM 94 CB TYR A 7 7.052 3.223 1.363 1.00 0.00 C ATOM 95 CG TYR A 7 7.080 3.597 2.827 1.00 0.00 C ATOM 96 CD1 TYR A 7 6.675 4.875 3.231 1.00 0.00 C ATOM 97 CD2 TYR A 7 7.509 2.666 3.780 1.00 0.00 C ATOM 98 CE1 TYR A 7 6.706 5.223 4.587 1.00 0.00 C ATOM 99 CE2 TYR A 7 7.537 3.014 5.135 1.00 0.00 C ATOM 100 CZ TYR A 7 7.137 4.292 5.538 1.00 0.00 C ATOM 101 OH TYR A 7 7.167 4.635 6.876 1.00 0.00 O ATOM 0 H TYR A 7 6.740 5.509 0.020 1.00 0.00 H new ATOM 0 HA TYR A 7 9.039 4.031 1.178 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.064 3.418 0.946 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.243 2.156 1.246 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.339 5.592 2.497 1.00 0.00 H new ATOM 0 HD2 TYR A 7 7.818 1.679 3.469 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.397 6.210 4.899 1.00 0.00 H new ATOM 0 HE2 TYR A 7 7.868 2.295 5.870 1.00 0.00 H new ATOM 0 HH TYR A 7 7.490 3.874 7.402 1.00 0.00 H new ATOM 111 N ALA A 8 9.399 2.566 -0.829 1.00 0.00 N ATOM 112 CA ALA A 8 9.749 1.899 -2.079 1.00 0.00 C ATOM 113 C ALA A 8 9.507 0.400 -1.973 1.00 0.00 C ATOM 114 O ALA A 8 9.888 -0.233 -0.988 1.00 0.00 O ATOM 115 CB ALA A 8 11.220 2.156 -2.409 1.00 0.00 C ATOM 0 H ALA A 8 10.005 2.336 -0.042 1.00 0.00 H new ATOM 0 HA ALA A 8 9.120 2.301 -2.873 1.00 0.00 H new ATOM 0 HB1 ALA A 8 11.476 1.656 -3.343 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.388 3.228 -2.514 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.846 1.768 -1.606 1.00 0.00 H new ATOM 121 N TYR A 9 8.871 -0.166 -2.993 1.00 0.00 N ATOM 122 CA TYR A 9 8.585 -1.594 -3.001 1.00 0.00 C ATOM 123 C TYR A 9 9.873 -2.403 -3.003 1.00 0.00 C ATOM 124 O TYR A 9 10.767 -2.161 -3.816 1.00 0.00 O ATOM 125 CB TYR A 9 7.756 -1.963 -4.230 1.00 0.00 C ATOM 126 CG TYR A 9 7.551 -3.458 -4.261 1.00 0.00 C ATOM 127 CD1 TYR A 9 6.677 -4.062 -3.347 1.00 0.00 C ATOM 128 CD2 TYR A 9 8.232 -4.245 -5.201 1.00 0.00 C ATOM 129 CE1 TYR A 9 6.484 -5.448 -3.374 1.00 0.00 C ATOM 130 CE2 TYR A 9 8.036 -5.630 -5.227 1.00 0.00 C ATOM 131 CZ TYR A 9 7.162 -6.232 -4.313 1.00 0.00 C ATOM 132 OH TYR A 9 6.971 -7.598 -4.339 1.00 0.00 O ATOM 0 H TYR A 9 8.546 0.338 -3.818 1.00 0.00 H new ATOM 0 HA TYR A 9 8.020 -1.828 -2.098 1.00 0.00 H new ATOM 0 HB2 TYR A 9 6.793 -1.453 -4.200 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.263 -1.635 -5.137 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.152 -3.458 -2.622 1.00 0.00 H new ATOM 0 HD2 TYR A 9 8.908 -3.782 -5.905 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.811 -5.913 -2.669 1.00 0.00 H new ATOM 0 HE2 TYR A 9 8.559 -6.235 -5.952 1.00 0.00 H new ATOM 0 HH TYR A 9 7.516 -7.991 -5.052 1.00 0.00 H new ATOM 142 N ASN A 10 9.953 -3.375 -2.099 1.00 0.00 N ATOM 143 CA ASN A 10 11.127 -4.232 -2.010 1.00 0.00 C ATOM 144 C ASN A 10 10.769 -5.669 -2.405 1.00 0.00 C ATOM 145 O ASN A 10 10.021 -6.331 -1.685 1.00 0.00 O ATOM 146 CB ASN A 10 11.669 -4.234 -0.584 1.00 0.00 C ATOM 147 CG ASN A 10 12.871 -3.309 -0.495 1.00 0.00 C ATOM 148 OD1 ASN A 10 12.725 -2.086 -0.545 1.00 0.00 O ATOM 149 ND2 ASN A 10 14.061 -3.827 -0.381 1.00 0.00 N ATOM 0 H ASN A 10 9.221 -3.587 -1.421 1.00 0.00 H new ATOM 0 HA ASN A 10 11.884 -3.844 -2.691 1.00 0.00 H new ATOM 0 HB2 ASN A 10 10.895 -3.909 0.111 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.953 -5.245 -0.294 1.00 0.00 H new ATOM 0 HD21 ASN A 10 14.879 -3.220 -0.333 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.175 -4.840 -0.340 1.00 0.00 H new ATOM 156 N PRO A 11 11.265 -6.177 -3.513 1.00 0.00 N ATOM 157 CA PRO A 11 10.944 -7.565 -3.937 1.00 0.00 C ATOM 158 C PRO A 11 11.676 -8.590 -3.081 1.00 0.00 C ATOM 159 O PRO A 11 11.169 -9.682 -2.826 1.00 0.00 O ATOM 160 CB PRO A 11 11.387 -7.621 -5.401 1.00 0.00 C ATOM 161 CG PRO A 11 12.419 -6.552 -5.560 1.00 0.00 C ATOM 162 CD PRO A 11 12.184 -5.515 -4.459 1.00 0.00 C ATOM 0 HA PRO A 11 9.887 -7.805 -3.820 1.00 0.00 H new ATOM 0 HB2 PRO A 11 11.798 -8.600 -5.647 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.544 -7.452 -6.071 1.00 0.00 H new ATOM 0 HG2 PRO A 11 13.421 -6.973 -5.482 1.00 0.00 H new ATOM 0 HG3 PRO A 11 12.343 -6.090 -6.544 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.118 -5.234 -3.973 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.747 -4.601 -4.862 1.00 0.00 H new ATOM 170 N VAL A 12 12.868 -8.217 -2.630 1.00 0.00 N ATOM 171 CA VAL A 12 13.665 -9.095 -1.785 1.00 0.00 C ATOM 172 C VAL A 12 12.960 -9.341 -0.455 1.00 0.00 C ATOM 173 O VAL A 12 12.895 -10.473 0.023 1.00 0.00 O ATOM 174 CB VAL A 12 15.038 -8.471 -1.532 1.00 0.00 C ATOM 175 CG1 VAL A 12 15.783 -9.289 -0.475 1.00 0.00 C ATOM 176 CG2 VAL A 12 15.842 -8.466 -2.833 1.00 0.00 C ATOM 0 H VAL A 12 13.301 -7.317 -2.835 1.00 0.00 H new ATOM 0 HA VAL A 12 13.790 -10.049 -2.298 1.00 0.00 H new ATOM 0 HB VAL A 12 14.913 -7.448 -1.178 1.00 0.00 H new ATOM 0 HG11 VAL A 12 16.762 -8.845 -0.294 1.00 0.00 H new ATOM 0 HG12 VAL A 12 15.210 -9.294 0.452 1.00 0.00 H new ATOM 0 HG13 VAL A 12 15.909 -10.312 -0.829 1.00 0.00 H new ATOM 0 HG21 VAL A 12 16.821 -8.021 -2.654 1.00 0.00 H new ATOM 0 HG22 VAL A 12 15.967 -9.489 -3.187 1.00 0.00 H new ATOM 0 HG23 VAL A 12 15.311 -7.884 -3.586 1.00 0.00 H new ATOM 186 N LEU A 13 12.439 -8.269 0.142 1.00 0.00 N ATOM 187 CA LEU A 13 11.750 -8.384 1.423 1.00 0.00 C ATOM 188 C LEU A 13 10.295 -8.802 1.207 1.00 0.00 C ATOM 189 O LEU A 13 9.667 -9.379 2.096 1.00 0.00 O ATOM 190 CB LEU A 13 11.798 -7.047 2.169 1.00 0.00 C ATOM 191 CG LEU A 13 13.253 -6.598 2.351 1.00 0.00 C ATOM 192 CD1 LEU A 13 13.283 -5.252 3.079 1.00 0.00 C ATOM 193 CD2 LEU A 13 14.019 -7.637 3.175 1.00 0.00 C ATOM 0 H LEU A 13 12.481 -7.323 -0.237 1.00 0.00 H new ATOM 0 HA LEU A 13 12.253 -9.145 2.020 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.243 -6.291 1.613 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.315 -7.146 3.141 1.00 0.00 H new ATOM 0 HG LEU A 13 13.722 -6.498 1.372 1.00 0.00 H new ATOM 0 HD11 LEU A 13 14.317 -4.932 3.209 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.744 -4.509 2.492 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.810 -5.356 4.055 1.00 0.00 H new ATOM 0 HD21 LEU A 13 15.052 -7.312 3.301 1.00 0.00 H new ATOM 0 HD22 LEU A 13 13.550 -7.743 4.153 1.00 0.00 H new ATOM 0 HD23 LEU A 13 14.001 -8.597 2.658 1.00 0.00 H new ATOM 205 N GLY A 14 9.771 -8.524 0.015 1.00 0.00 N ATOM 206 CA GLY A 14 8.397 -8.893 -0.320 1.00 0.00 C ATOM 207 C GLY A 14 7.377 -7.861 0.165 1.00 0.00 C ATOM 208 O GLY A 14 6.174 -8.046 -0.019 1.00 0.00 O ATOM 0 H GLY A 14 10.275 -8.046 -0.732 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.308 -9.007 -1.400 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.167 -9.862 0.122 1.00 0.00 H new ATOM 212 N ILE A 15 7.848 -6.777 0.779 1.00 0.00 N ATOM 213 CA ILE A 15 6.940 -5.739 1.268 1.00 0.00 C ATOM 214 C ILE A 15 7.492 -4.346 0.972 1.00 0.00 C ATOM 215 O ILE A 15 8.587 -4.205 0.429 1.00 0.00 O ATOM 216 CB ILE A 15 6.675 -5.911 2.776 1.00 0.00 C ATOM 217 CG1 ILE A 15 7.752 -5.210 3.623 1.00 0.00 C ATOM 218 CG2 ILE A 15 6.655 -7.401 3.119 1.00 0.00 C ATOM 219 CD1 ILE A 15 9.152 -5.649 3.187 1.00 0.00 C ATOM 0 H ILE A 15 8.837 -6.595 0.948 1.00 0.00 H new ATOM 0 HA ILE A 15 5.992 -5.846 0.740 1.00 0.00 H new ATOM 0 HB ILE A 15 5.712 -5.454 3.005 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.656 -4.129 3.521 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.603 -5.445 4.677 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.468 -7.526 4.185 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.866 -7.894 2.552 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.617 -7.846 2.865 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.899 -5.142 3.798 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.251 -6.727 3.313 1.00 0.00 H new ATOM 0 HD13 ILE A 15 9.304 -5.391 2.139 1.00 0.00 H new ATOM 231 N CYS A 16 6.723 -3.321 1.325 1.00 0.00 N ATOM 232 CA CYS A 16 7.147 -1.945 1.087 1.00 0.00 C ATOM 233 C CYS A 16 7.975 -1.448 2.269 1.00 0.00 C ATOM 234 O CYS A 16 7.608 -1.666 3.424 1.00 0.00 O ATOM 235 CB CYS A 16 5.920 -1.040 0.915 1.00 0.00 C ATOM 236 SG CYS A 16 4.816 -1.735 -0.346 1.00 0.00 S ATOM 0 H CYS A 16 5.811 -3.415 1.773 1.00 0.00 H new ATOM 0 HA CYS A 16 7.749 -1.915 0.179 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.390 -0.946 1.863 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.234 -0.038 0.624 1.00 0.00 H new ATOM 0 HG CYS A 16 3.778 -0.965 -0.485 1.00 0.00 H new ATOM 241 N THR A 17 9.093 -0.784 1.976 1.00 0.00 N ATOM 242 CA THR A 17 9.963 -0.267 3.031 1.00 0.00 C ATOM 243 C THR A 17 10.247 1.215 2.822 1.00 0.00 C ATOM 244 O THR A 17 10.181 1.720 1.701 1.00 0.00 O ATOM 245 CB THR A 17 11.281 -1.044 3.051 1.00 0.00 C ATOM 246 OG1 THR A 17 11.942 -0.881 1.804 1.00 0.00 O ATOM 247 CG2 THR A 17 10.995 -2.526 3.294 1.00 0.00 C ATOM 0 H THR A 17 9.415 -0.593 1.027 1.00 0.00 H new ATOM 0 HA THR A 17 9.452 -0.393 3.986 1.00 0.00 H new ATOM 0 HB THR A 17 11.918 -0.665 3.850 1.00 0.00 H new ATOM 0 HG1 THR A 17 11.789 -1.673 1.247 1.00 0.00 H new ATOM 0 HG21 THR A 17 11.934 -3.080 3.308 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.488 -2.646 4.251 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.359 -2.910 2.496 1.00 0.00 H new ATOM 255 N ILE A 18 10.552 1.909 3.914 1.00 0.00 N ATOM 256 CA ILE A 18 10.832 3.337 3.850 1.00 0.00 C ATOM 257 C ILE A 18 12.186 3.586 3.192 1.00 0.00 C ATOM 258 O ILE A 18 13.074 2.735 3.240 1.00 0.00 O ATOM 259 CB ILE A 18 10.825 3.932 5.261 1.00 0.00 C ATOM 260 CG1 ILE A 18 10.590 5.446 5.191 1.00 0.00 C ATOM 261 CG2 ILE A 18 12.172 3.659 5.936 1.00 0.00 C ATOM 262 CD1 ILE A 18 10.397 5.998 6.605 1.00 0.00 C ATOM 0 H ILE A 18 10.611 1.507 4.849 1.00 0.00 H new ATOM 0 HA ILE A 18 10.058 3.817 3.251 1.00 0.00 H new ATOM 0 HB ILE A 18 10.023 3.471 5.838 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.438 5.935 4.711 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.712 5.661 4.582 1.00 0.00 H new ATOM 0 HG21 ILE A 18 12.168 4.082 6.940 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.337 2.583 5.996 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.971 4.117 5.353 1.00 0.00 H new ATOM 0 HD11 ILE A 18 10.230 7.074 6.556 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.535 5.518 7.069 1.00 0.00 H new ATOM 0 HD13 ILE A 18 11.288 5.796 7.199 1.00 0.00 H new