USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 102 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 11 MET CE :methyl 146:sc= -0.422 (180deg=-1.9!) USER MOD Single : A 12 GLN : amide:sc= -0.0835 K(o=-0.084,f=-2.6!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0398 USER MOD Single : A 18 GLN : amide:sc= -0.0204 X(o=-0.02,f=-0.065) USER MOD ----------------------------------------------------------------- ATOM 109 N CYS A 7 -7.652 -2.986 -4.971 1.00 0.00 N ATOM 110 CA CYS A 7 -6.673 -2.418 -4.052 1.00 0.00 C ATOM 111 C CYS A 7 -6.160 -3.484 -3.083 1.00 0.00 C ATOM 112 O CYS A 7 -6.335 -3.370 -1.870 1.00 0.00 O ATOM 113 CB CYS A 7 -7.286 -1.253 -3.269 1.00 0.00 C ATOM 114 SG CYS A 7 -7.282 0.334 -4.166 1.00 0.00 S ATOM 0 HA CYS A 7 -5.833 -2.046 -4.639 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.313 -1.507 -3.007 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.739 -1.131 -2.334 1.00 0.00 H new ATOM 119 N PRO A 8 -5.517 -4.542 -3.611 1.00 0.00 N ATOM 120 CA PRO A 8 -4.982 -5.632 -2.788 1.00 0.00 C ATOM 121 C PRO A 8 -4.107 -5.123 -1.647 1.00 0.00 C ATOM 122 O PRO A 8 -3.925 -3.918 -1.480 1.00 0.00 O ATOM 123 CB PRO A 8 -4.146 -6.447 -3.777 1.00 0.00 C ATOM 124 CG PRO A 8 -4.762 -6.175 -5.105 1.00 0.00 C ATOM 125 CD PRO A 8 -5.266 -4.759 -5.049 1.00 0.00 C ATOM 0 HA PRO A 8 -5.775 -6.203 -2.306 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.100 -6.143 -3.756 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.174 -7.510 -3.538 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.032 -6.298 -5.905 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.576 -6.871 -5.307 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.531 -4.055 -5.439 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.174 -4.632 -5.639 1.00 0.00 H new ATOM 133 N ASP A 9 -3.570 -6.053 -0.864 1.00 0.00 N ATOM 134 CA ASP A 9 -2.712 -5.702 0.263 1.00 0.00 C ATOM 135 C ASP A 9 -1.477 -4.942 -0.211 1.00 0.00 C ATOM 136 O ASP A 9 -0.766 -5.392 -1.109 1.00 0.00 O ATOM 137 CB ASP A 9 -2.291 -6.961 1.021 1.00 0.00 C ATOM 138 CG ASP A 9 -1.608 -7.976 0.124 1.00 0.00 C ATOM 139 OD1 ASP A 9 -0.397 -7.816 -0.138 1.00 0.00 O ATOM 140 OD2 ASP A 9 -2.283 -8.930 -0.313 1.00 0.00 O ATOM 0 H ASP A 9 -3.713 -7.055 -0.989 1.00 0.00 H new ATOM 0 HA ASP A 9 -3.279 -5.056 0.933 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -1.617 -6.685 1.832 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.169 -7.417 1.478 1.00 0.00 H new ATOM 145 N GLY A 10 -1.231 -3.788 0.398 1.00 0.00 N ATOM 146 CA GLY A 10 -0.084 -2.983 0.024 1.00 0.00 C ATOM 147 C GLY A 10 -0.475 -1.758 -0.779 1.00 0.00 C ATOM 148 O GLY A 10 0.213 -0.739 -0.745 1.00 0.00 O ATOM 0 H GLY A 10 -1.805 -3.396 1.144 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.446 -2.670 0.924 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.608 -3.590 -0.559 1.00 0.00 H new ATOM 152 N MET A 11 -1.584 -1.861 -1.504 1.00 0.00 N ATOM 153 CA MET A 11 -2.068 -0.752 -2.320 1.00 0.00 C ATOM 154 C MET A 11 -3.094 0.075 -1.554 1.00 0.00 C ATOM 155 O MET A 11 -4.276 -0.264 -1.516 1.00 0.00 O ATOM 156 CB MET A 11 -2.682 -1.277 -3.619 1.00 0.00 C ATOM 157 CG MET A 11 -2.390 -0.400 -4.826 1.00 0.00 C ATOM 158 SD MET A 11 -1.055 -1.046 -5.850 1.00 0.00 S ATOM 159 CE MET A 11 -1.658 -2.699 -6.191 1.00 0.00 C ATOM 0 H MET A 11 -2.164 -2.699 -1.544 1.00 0.00 H new ATOM 0 HA MET A 11 -1.220 -0.112 -2.563 1.00 0.00 H new ATOM 0 HB2 MET A 11 -2.304 -2.282 -3.810 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.761 -1.361 -3.493 1.00 0.00 H new ATOM 0 HG2 MET A 11 -3.293 -0.308 -5.430 1.00 0.00 H new ATOM 0 HG3 MET A 11 -2.129 0.603 -4.487 1.00 0.00 H new ATOM 0 HE1 MET A 11 -1.349 -3.000 -7.192 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.246 -3.395 -5.460 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.746 -2.709 -6.128 1.00 0.00 H new ATOM 169 N GLN A 12 -2.633 1.161 -0.943 1.00 0.00 N ATOM 170 CA GLN A 12 -3.511 2.037 -0.176 1.00 0.00 C ATOM 171 C GLN A 12 -4.013 3.194 -1.036 1.00 0.00 C ATOM 172 O GLN A 12 -3.308 3.673 -1.922 1.00 0.00 O ATOM 173 CB GLN A 12 -2.778 2.579 1.051 1.00 0.00 C ATOM 174 CG GLN A 12 -2.930 1.706 2.285 1.00 0.00 C ATOM 175 CD GLN A 12 -1.813 0.688 2.419 1.00 0.00 C ATOM 176 OE1 GLN A 12 -0.989 0.532 1.518 1.00 0.00 O ATOM 177 NE2 GLN A 12 -1.784 -0.011 3.548 1.00 0.00 N ATOM 0 H GLN A 12 -1.657 1.456 -0.964 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.371 1.452 0.151 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.718 2.680 0.816 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.151 3.578 1.275 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.949 2.338 3.173 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.887 1.186 2.243 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.488 0.153 4.267 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.057 -0.711 3.696 1.00 0.00 H new ATOM 186 N MET A 13 -5.237 3.638 -0.765 1.00 0.00 N ATOM 187 CA MET A 13 -5.830 4.739 -1.512 1.00 0.00 C ATOM 188 C MET A 13 -5.098 6.047 -1.230 1.00 0.00 C ATOM 189 O MET A 13 -4.486 6.211 -0.174 1.00 0.00 O ATOM 190 CB MET A 13 -7.312 4.884 -1.159 1.00 0.00 C ATOM 191 CG MET A 13 -8.205 3.872 -1.856 1.00 0.00 C ATOM 192 SD MET A 13 -9.959 4.189 -1.585 1.00 0.00 S ATOM 193 CE MET A 13 -10.493 2.607 -0.940 1.00 0.00 C ATOM 0 H MET A 13 -5.835 3.252 -0.035 1.00 0.00 H new ATOM 0 HA MET A 13 -5.737 4.514 -2.574 1.00 0.00 H new ATOM 0 HB2 MET A 13 -7.432 4.780 -0.081 1.00 0.00 H new ATOM 0 HB3 MET A 13 -7.643 5.889 -1.421 1.00 0.00 H new ATOM 0 HG2 MET A 13 -7.998 3.887 -2.926 1.00 0.00 H new ATOM 0 HG3 MET A 13 -7.961 2.872 -1.499 1.00 0.00 H new ATOM 0 HE1 MET A 13 -11.561 2.644 -0.723 1.00 0.00 H new ATOM 0 HE2 MET A 13 -10.300 1.829 -1.679 1.00 0.00 H new ATOM 0 HE3 MET A 13 -9.944 2.383 -0.025 1.00 0.00 H new ATOM 203 N LEU A 14 -5.163 6.975 -2.179 1.00 0.00 N ATOM 204 CA LEU A 14 -4.506 8.268 -2.031 1.00 0.00 C ATOM 205 C LEU A 14 -5.530 9.377 -1.821 1.00 0.00 C ATOM 206 O LEU A 14 -6.735 9.152 -1.939 1.00 0.00 O ATOM 207 CB LEU A 14 -3.653 8.573 -3.265 1.00 0.00 C ATOM 208 CG LEU A 14 -2.476 7.622 -3.489 1.00 0.00 C ATOM 209 CD1 LEU A 14 -1.836 7.877 -4.845 1.00 0.00 C ATOM 210 CD2 LEU A 14 -1.451 7.774 -2.375 1.00 0.00 C ATOM 0 H LEU A 14 -5.664 6.855 -3.059 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.861 8.222 -1.153 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.294 8.548 -4.146 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.268 9.589 -3.180 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.850 6.598 -3.474 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.000 7.192 -4.988 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.574 7.718 -5.631 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.474 8.904 -4.889 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.620 7.090 -2.549 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.080 8.799 -2.359 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.917 7.542 -1.417 1.00 0.00 H new ATOM 222 N ARG A 15 -5.046 10.575 -1.508 1.00 0.00 N ATOM 223 CA ARG A 15 -5.923 11.718 -1.284 1.00 0.00 C ATOM 224 C ARG A 15 -6.778 11.996 -2.515 1.00 0.00 C ATOM 225 O ARG A 15 -7.916 12.456 -2.402 1.00 0.00 O ATOM 226 CB ARG A 15 -5.098 12.958 -0.930 1.00 0.00 C ATOM 227 CG ARG A 15 -4.041 13.301 -1.965 1.00 0.00 C ATOM 228 CD ARG A 15 -2.827 13.955 -1.323 1.00 0.00 C ATOM 229 NE ARG A 15 -1.914 12.969 -0.751 1.00 0.00 N ATOM 230 CZ ARG A 15 -1.068 12.235 -1.471 1.00 0.00 C ATOM 231 NH1 ARG A 15 -1.015 12.375 -2.790 1.00 0.00 N ATOM 232 NH2 ARG A 15 -0.274 11.361 -0.870 1.00 0.00 N ATOM 0 H ARG A 15 -4.052 10.779 -1.404 1.00 0.00 H new ATOM 0 HA ARG A 15 -6.584 11.480 -0.451 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.769 13.809 -0.812 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.613 12.799 0.033 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.734 12.395 -2.488 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.465 13.972 -2.712 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.298 14.549 -2.068 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.155 14.641 -0.542 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.925 12.835 0.260 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.624 13.047 -3.256 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.365 11.810 -3.337 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.311 11.251 0.143 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.374 10.798 -1.421 1.00 0.00 H new ATOM 246 N SER A 16 -6.226 11.711 -3.690 1.00 0.00 N ATOM 247 CA SER A 16 -6.940 11.928 -4.943 1.00 0.00 C ATOM 248 C SER A 16 -7.967 10.825 -5.180 1.00 0.00 C ATOM 249 O SER A 16 -9.011 11.057 -5.791 1.00 0.00 O ATOM 250 CB SER A 16 -5.954 11.984 -6.112 1.00 0.00 C ATOM 251 OG SER A 16 -4.632 12.214 -5.656 1.00 0.00 O ATOM 0 H SER A 16 -5.287 11.329 -3.801 1.00 0.00 H new ATOM 0 HA SER A 16 -7.465 12.881 -4.874 1.00 0.00 H new ATOM 0 HB2 SER A 16 -5.992 11.048 -6.668 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.247 12.776 -6.801 1.00 0.00 H new ATOM 0 HG SER A 16 -4.022 12.244 -6.422 1.00 0.00 H new ATOM 257 N GLY A 17 -7.667 9.627 -4.690 1.00 0.00 N ATOM 258 CA GLY A 17 -8.575 8.507 -4.859 1.00 0.00 C ATOM 259 C GLY A 17 -7.885 7.276 -5.413 1.00 0.00 C ATOM 260 O GLY A 17 -8.320 6.150 -5.171 1.00 0.00 O ATOM 0 H GLY A 17 -6.811 9.411 -4.179 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.028 8.263 -3.898 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.384 8.798 -5.529 1.00 0.00 H new ATOM 264 N GLN A 18 -6.806 7.488 -6.160 1.00 0.00 N ATOM 265 CA GLN A 18 -6.055 6.385 -6.751 1.00 0.00 C ATOM 266 C GLN A 18 -5.547 5.431 -5.675 1.00 0.00 C ATOM 267 O GLN A 18 -5.710 5.682 -4.481 1.00 0.00 O ATOM 268 CB GLN A 18 -4.879 6.922 -7.568 1.00 0.00 C ATOM 269 CG GLN A 18 -5.297 7.848 -8.699 1.00 0.00 C ATOM 270 CD GLN A 18 -6.032 7.120 -9.807 1.00 0.00 C ATOM 271 OE1 GLN A 18 -7.249 6.952 -9.755 1.00 0.00 O ATOM 272 NE2 GLN A 18 -5.291 6.684 -10.820 1.00 0.00 N ATOM 0 H GLN A 18 -6.432 8.413 -6.371 1.00 0.00 H new ATOM 0 HA GLN A 18 -6.727 5.835 -7.410 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.200 7.457 -6.904 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.323 6.082 -7.984 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.936 8.636 -8.301 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.413 8.333 -9.112 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -4.284 6.846 -10.822 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -5.729 6.188 -11.596 1.00 0.00 H new ATOM 281 N CYS A 19 -4.931 4.335 -6.107 1.00 0.00 N ATOM 282 CA CYS A 19 -4.399 3.341 -5.182 1.00 0.00 C ATOM 283 C CYS A 19 -2.887 3.209 -5.339 1.00 0.00 C ATOM 284 O CYS A 19 -2.403 2.565 -6.269 1.00 0.00 O ATOM 285 CB CYS A 19 -5.067 1.984 -5.420 1.00 0.00 C ATOM 286 SG CYS A 19 -5.399 1.041 -3.897 1.00 0.00 S ATOM 0 H CYS A 19 -4.788 4.113 -7.092 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.615 3.672 -4.166 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.007 2.142 -5.949 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.430 1.387 -6.073 1.00 0.00 H new ATOM 291 N VAL A 20 -2.146 3.825 -4.423 1.00 0.00 N ATOM 292 CA VAL A 20 -0.690 3.775 -4.460 1.00 0.00 C ATOM 293 C VAL A 20 -0.169 2.459 -3.887 1.00 0.00 C ATOM 294 O VAL A 20 -0.620 2.008 -2.835 1.00 0.00 O ATOM 295 CB VAL A 20 -0.067 4.950 -3.679 1.00 0.00 C ATOM 296 CG1 VAL A 20 -0.474 4.900 -2.215 1.00 0.00 C ATOM 297 CG2 VAL A 20 1.448 4.945 -3.820 1.00 0.00 C ATOM 0 H VAL A 20 -2.530 4.364 -3.647 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.397 3.851 -5.507 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.445 5.880 -4.103 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.023 5.738 -1.683 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.559 4.962 -2.137 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.131 3.964 -1.774 1.00 0.00 H new ATOM 0 HG21 VAL A 20 1.868 5.782 -3.262 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.847 4.010 -3.427 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.716 5.040 -4.872 1.00 0.00 H new ATOM 307 N ALA A 21 0.781 1.851 -4.590 1.00 0.00 N ATOM 308 CA ALA A 21 1.363 0.588 -4.155 1.00 0.00 C ATOM 309 C ALA A 21 2.412 0.809 -3.071 1.00 0.00 C ATOM 310 O ALA A 21 3.613 0.800 -3.344 1.00 0.00 O ATOM 311 CB ALA A 21 1.972 -0.147 -5.339 1.00 0.00 C ATOM 0 H ALA A 21 1.164 2.213 -5.463 1.00 0.00 H new ATOM 0 HA ALA A 21 0.566 -0.023 -3.732 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.403 -1.089 -5.000 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.198 -0.348 -6.080 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.752 0.469 -5.787 1.00 0.00 H new