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 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -2.37 K(o=-2.4,f=-11!) USER MOD Single : A 13 MET CE :methyl -150:sc= -0.0229 (180deg=-0.504) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0611 USER MOD Single : A 18 GLN : amide:sc= -0.169 K(o=-0.17,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 109 N CYS A 7 -8.183 1.234 -2.649 1.00 0.00 N ATOM 110 CA CYS A 7 -6.957 0.499 -2.363 1.00 0.00 C ATOM 111 C CYS A 7 -7.038 -0.186 -1.000 1.00 0.00 C ATOM 112 O CYS A 7 -6.523 0.329 -0.007 1.00 0.00 O ATOM 113 CB CYS A 7 -5.751 1.440 -2.405 1.00 0.00 C ATOM 114 SG CYS A 7 -5.595 2.381 -3.958 1.00 0.00 S ATOM 0 HA CYS A 7 -6.836 -0.268 -3.128 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.822 2.141 -1.573 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.843 0.856 -2.254 1.00 0.00 H new ATOM 119 N PRO A 8 -7.690 -1.359 -0.937 1.00 0.00 N ATOM 120 CA PRO A 8 -7.839 -2.115 0.313 1.00 0.00 C ATOM 121 C PRO A 8 -6.496 -2.442 0.958 1.00 0.00 C ATOM 122 O PRO A 8 -5.481 -1.814 0.656 1.00 0.00 O ATOM 123 CB PRO A 8 -8.548 -3.402 -0.124 1.00 0.00 C ATOM 124 CG PRO A 8 -9.220 -3.054 -1.408 1.00 0.00 C ATOM 125 CD PRO A 8 -8.334 -2.040 -2.074 1.00 0.00 C ATOM 0 HA PRO A 8 -8.386 -1.547 1.065 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.838 -4.218 -0.258 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.271 -3.728 0.624 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.344 -3.936 -2.036 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -10.215 -2.647 -1.230 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.601 -2.513 -2.728 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.907 -1.345 -2.688 1.00 0.00 H new ATOM 133 N ASP A 9 -6.498 -3.431 1.847 1.00 0.00 N ATOM 134 CA ASP A 9 -5.281 -3.845 2.537 1.00 0.00 C ATOM 135 C ASP A 9 -4.177 -4.188 1.540 1.00 0.00 C ATOM 136 O ASP A 9 -4.378 -4.988 0.627 1.00 0.00 O ATOM 137 CB ASP A 9 -5.564 -5.050 3.435 1.00 0.00 C ATOM 138 CG ASP A 9 -6.050 -6.254 2.652 1.00 0.00 C ATOM 139 OD1 ASP A 9 -7.122 -6.157 2.019 1.00 0.00 O ATOM 140 OD2 ASP A 9 -5.357 -7.294 2.671 1.00 0.00 O ATOM 0 H ASP A 9 -7.330 -3.961 2.107 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.943 -3.012 3.153 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -4.657 -5.315 3.978 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.313 -4.777 4.179 1.00 0.00 H new ATOM 145 N GLY A 10 -3.012 -3.575 1.723 1.00 0.00 N ATOM 146 CA GLY A 10 -1.894 -3.828 0.832 1.00 0.00 C ATOM 147 C GLY A 10 -1.475 -2.589 0.065 1.00 0.00 C ATOM 148 O GLY A 10 -0.313 -2.451 -0.318 1.00 0.00 O ATOM 0 H GLY A 10 -2.822 -2.908 2.471 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.048 -4.197 1.411 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.165 -4.614 0.127 1.00 0.00 H new ATOM 152 N MET A 11 -2.423 -1.684 -0.159 1.00 0.00 N ATOM 153 CA MET A 11 -2.146 -0.451 -0.886 1.00 0.00 C ATOM 154 C MET A 11 -2.758 0.750 -0.171 1.00 0.00 C ATOM 155 O MET A 11 -3.970 0.958 -0.214 1.00 0.00 O ATOM 156 CB MET A 11 -2.690 -0.541 -2.313 1.00 0.00 C ATOM 157 CG MET A 11 -1.975 -1.571 -3.171 1.00 0.00 C ATOM 158 SD MET A 11 -2.035 -1.171 -4.929 1.00 0.00 S ATOM 159 CE MET A 11 -2.292 -2.796 -5.637 1.00 0.00 C ATOM 0 H MET A 11 -3.389 -1.782 0.153 1.00 0.00 H new ATOM 0 HA MET A 11 -1.065 -0.317 -0.925 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.751 -0.786 -2.274 1.00 0.00 H new ATOM 0 HB3 MET A 11 -2.606 0.437 -2.788 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.935 -1.644 -2.854 1.00 0.00 H new ATOM 0 HG3 MET A 11 -2.427 -2.550 -3.009 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.351 -2.715 -6.722 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.460 -3.447 -5.366 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.222 -3.217 -5.254 1.00 0.00 H new ATOM 169 N GLN A 12 -1.912 1.536 0.486 1.00 0.00 N ATOM 170 CA GLN A 12 -2.371 2.717 1.211 1.00 0.00 C ATOM 171 C GLN A 12 -2.283 3.960 0.333 1.00 0.00 C ATOM 172 O GLN A 12 -1.223 4.280 -0.206 1.00 0.00 O ATOM 173 CB GLN A 12 -1.543 2.912 2.484 1.00 0.00 C ATOM 174 CG GLN A 12 -2.237 2.417 3.741 1.00 0.00 C ATOM 175 CD GLN A 12 -2.609 0.949 3.663 1.00 0.00 C ATOM 176 OE1 GLN A 12 -3.048 0.463 2.622 1.00 0.00 O ATOM 177 NE2 GLN A 12 -2.433 0.235 4.769 1.00 0.00 N ATOM 0 H GLN A 12 -0.905 1.378 0.532 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.414 2.564 1.487 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.593 2.389 2.373 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.312 3.971 2.599 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -1.584 2.577 4.599 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.137 3.007 3.911 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.066 0.680 5.610 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.665 -0.758 4.777 1.00 0.00 H new ATOM 186 N MET A 13 -3.405 4.659 0.194 1.00 0.00 N ATOM 187 CA MET A 13 -3.457 5.869 -0.618 1.00 0.00 C ATOM 188 C MET A 13 -2.612 6.978 0.001 1.00 0.00 C ATOM 189 O MET A 13 -2.335 6.965 1.199 1.00 0.00 O ATOM 190 CB MET A 13 -4.904 6.341 -0.773 1.00 0.00 C ATOM 191 CG MET A 13 -5.686 5.572 -1.827 1.00 0.00 C ATOM 192 SD MET A 13 -7.408 6.094 -1.933 1.00 0.00 S ATOM 193 CE MET A 13 -7.252 7.578 -2.923 1.00 0.00 C ATOM 0 H MET A 13 -4.291 4.408 0.633 1.00 0.00 H new ATOM 0 HA MET A 13 -3.050 5.634 -1.602 1.00 0.00 H new ATOM 0 HB2 MET A 13 -5.413 6.246 0.186 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.906 7.400 -1.032 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.209 5.707 -2.798 1.00 0.00 H new ATOM 0 HG3 MET A 13 -5.647 4.507 -1.598 1.00 0.00 H new ATOM 0 HE1 MET A 13 -8.043 8.279 -2.655 1.00 0.00 H new ATOM 0 HE2 MET A 13 -6.281 8.038 -2.738 1.00 0.00 H new ATOM 0 HE3 MET A 13 -7.337 7.322 -3.979 1.00 0.00 H new ATOM 203 N LEU A 14 -2.206 7.936 -0.827 1.00 0.00 N ATOM 204 CA LEU A 14 -1.392 9.054 -0.361 1.00 0.00 C ATOM 205 C LEU A 14 -2.071 10.386 -0.664 1.00 0.00 C ATOM 206 O LEU A 14 -3.165 10.422 -1.225 1.00 0.00 O ATOM 207 CB LEU A 14 -0.010 9.013 -1.017 1.00 0.00 C ATOM 208 CG LEU A 14 0.603 7.619 -1.153 1.00 0.00 C ATOM 209 CD1 LEU A 14 1.749 7.634 -2.153 1.00 0.00 C ATOM 210 CD2 LEU A 14 1.080 7.112 0.201 1.00 0.00 C ATOM 0 H LEU A 14 -2.427 7.961 -1.822 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.278 8.962 0.719 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.083 9.459 -2.009 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.669 9.636 -0.436 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.165 6.940 -1.523 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.172 6.633 -2.236 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.378 7.953 -3.127 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.519 8.327 -1.814 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.513 6.119 0.085 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.833 7.792 0.600 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.236 7.062 0.889 1.00 0.00 H new ATOM 222 N ARG A 15 -1.413 11.478 -0.287 1.00 0.00 N ATOM 223 CA ARG A 15 -1.952 12.813 -0.519 1.00 0.00 C ATOM 224 C ARG A 15 -2.157 13.066 -2.008 1.00 0.00 C ATOM 225 O ARG A 15 -3.075 13.784 -2.407 1.00 0.00 O ATOM 226 CB ARG A 15 -1.017 13.871 0.067 1.00 0.00 C ATOM 227 CG ARG A 15 -1.727 15.150 0.479 1.00 0.00 C ATOM 228 CD ARG A 15 -2.251 15.061 1.903 1.00 0.00 C ATOM 229 NE ARG A 15 -3.595 14.491 1.957 1.00 0.00 N ATOM 230 CZ ARG A 15 -4.236 14.209 3.089 1.00 0.00 C ATOM 231 NH1 ARG A 15 -3.660 14.444 4.261 1.00 0.00 N ATOM 232 NH2 ARG A 15 -5.457 13.693 3.048 1.00 0.00 N ATOM 0 H ARG A 15 -0.506 11.464 0.180 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.920 12.879 -0.022 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.507 13.453 0.935 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.249 14.112 -0.668 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.040 15.992 0.395 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.555 15.344 -0.203 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.574 14.451 2.501 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.261 16.056 2.348 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.070 14.298 1.075 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.722 14.843 4.297 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.155 14.226 5.126 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.904 13.512 2.149 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.949 13.477 3.915 1.00 0.00 H new ATOM 246 N SER A 16 -1.295 12.473 -2.828 1.00 0.00 N ATOM 247 CA SER A 16 -1.381 12.634 -4.275 1.00 0.00 C ATOM 248 C SER A 16 -2.609 11.922 -4.832 1.00 0.00 C ATOM 249 O SER A 16 -3.204 12.365 -5.815 1.00 0.00 O ATOM 250 CB SER A 16 -0.117 12.092 -4.944 1.00 0.00 C ATOM 251 OG SER A 16 0.968 12.058 -4.033 1.00 0.00 O ATOM 0 H SER A 16 -0.529 11.877 -2.515 1.00 0.00 H new ATOM 0 HA SER A 16 -1.473 13.698 -4.491 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.306 11.089 -5.327 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.142 12.716 -5.799 1.00 0.00 H new ATOM 0 HG SER A 16 1.763 11.706 -4.485 1.00 0.00 H new ATOM 257 N GLY A 17 -2.986 10.817 -4.195 1.00 0.00 N ATOM 258 CA GLY A 17 -4.142 10.062 -4.640 1.00 0.00 C ATOM 259 C GLY A 17 -3.817 8.603 -4.897 1.00 0.00 C ATOM 260 O GLY A 17 -4.660 7.728 -4.701 1.00 0.00 O ATOM 0 H GLY A 17 -2.511 10.432 -3.379 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.928 10.129 -3.888 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.535 10.510 -5.553 1.00 0.00 H new ATOM 264 N GLN A 18 -2.591 8.342 -5.337 1.00 0.00 N ATOM 265 CA GLN A 18 -2.155 6.979 -5.620 1.00 0.00 C ATOM 266 C GLN A 18 -1.841 6.230 -4.330 1.00 0.00 C ATOM 267 O GLN A 18 -1.515 6.840 -3.310 1.00 0.00 O ATOM 268 CB GLN A 18 -0.924 6.992 -6.529 1.00 0.00 C ATOM 269 CG GLN A 18 -1.204 7.530 -7.923 1.00 0.00 C ATOM 270 CD GLN A 18 -0.095 8.430 -8.434 1.00 0.00 C ATOM 271 OE1 GLN A 18 0.548 9.141 -7.662 1.00 0.00 O ATOM 272 NE2 GLN A 18 0.133 8.403 -9.741 1.00 0.00 N ATOM 0 H GLN A 18 -1.882 9.055 -5.505 1.00 0.00 H new ATOM 0 HA GLN A 18 -2.968 6.463 -6.130 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.146 7.597 -6.064 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.533 5.978 -6.612 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.335 6.695 -8.611 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.142 8.085 -7.913 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.425 7.798 -10.344 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.866 8.987 -10.143 1.00 0.00 H new ATOM 281 N CYS A 19 -1.940 4.906 -4.380 1.00 0.00 N ATOM 282 CA CYS A 19 -1.665 4.075 -3.213 1.00 0.00 C ATOM 283 C CYS A 19 -0.437 3.202 -3.442 1.00 0.00 C ATOM 284 O CYS A 19 -0.322 2.532 -4.470 1.00 0.00 O ATOM 285 CB CYS A 19 -2.877 3.199 -2.887 1.00 0.00 C ATOM 286 SG CYS A 19 -3.600 2.364 -4.336 1.00 0.00 S ATOM 0 H CYS A 19 -2.208 4.385 -5.215 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.465 4.734 -2.368 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.582 2.446 -2.156 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.643 3.816 -2.417 1.00 0.00 H new ATOM 291 N VAL A 20 0.479 3.211 -2.480 1.00 0.00 N ATOM 292 CA VAL A 20 1.699 2.419 -2.576 1.00 0.00 C ATOM 293 C VAL A 20 1.583 1.131 -1.770 1.00 0.00 C ATOM 294 O VAL A 20 0.768 1.033 -0.851 1.00 0.00 O ATOM 295 CB VAL A 20 2.926 3.211 -2.084 1.00 0.00 C ATOM 296 CG1 VAL A 20 4.206 2.427 -2.331 1.00 0.00 C ATOM 297 CG2 VAL A 20 2.990 4.574 -2.761 1.00 0.00 C ATOM 0 H VAL A 20 0.399 3.759 -1.623 1.00 0.00 H new ATOM 0 HA VAL A 20 1.834 2.175 -3.630 1.00 0.00 H new ATOM 0 HB VAL A 20 2.825 3.367 -1.010 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.060 3.004 -1.976 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.161 1.479 -1.795 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.315 2.236 -3.399 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.863 5.118 -2.401 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.065 4.441 -3.840 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.088 5.139 -2.527 1.00 0.00 H new ATOM 307 N ALA A 21 2.400 0.144 -2.119 1.00 0.00 N ATOM 308 CA ALA A 21 2.387 -1.140 -1.428 1.00 0.00 C ATOM 309 C ALA A 21 2.818 -0.984 0.026 1.00 0.00 C ATOM 310 O ALA A 21 4.000 -0.806 0.319 1.00 0.00 O ATOM 311 CB ALA A 21 3.291 -2.132 -2.144 1.00 0.00 C ATOM 0 H ALA A 21 3.080 0.208 -2.877 1.00 0.00 H new ATOM 0 HA ALA A 21 1.366 -1.521 -1.439 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.272 -3.087 -1.618 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.939 -2.274 -3.166 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.311 -1.748 -2.162 1.00 0.00 H new