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= -0.178 K(o=-0.18,f=-1.4!) USER MOD Single : A 13 MET CE :methyl 156:sc= 0 (180deg=-0.705) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0485 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 109 N CYS A 7 -9.164 -0.510 -3.298 1.00 0.00 N ATOM 110 CA CYS A 7 -7.987 -0.472 -2.437 1.00 0.00 C ATOM 111 C CYS A 7 -8.357 -0.808 -0.992 1.00 0.00 C ATOM 112 O CYS A 7 -8.367 0.067 -0.126 1.00 0.00 O ATOM 113 CB CYS A 7 -7.329 0.909 -2.499 1.00 0.00 C ATOM 114 SG CYS A 7 -6.025 1.055 -3.763 1.00 0.00 S ATOM 0 HA CYS A 7 -7.281 -1.221 -2.796 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.097 1.657 -2.696 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.902 1.140 -1.523 1.00 0.00 H new ATOM 119 N PRO A 8 -8.668 -2.086 -0.715 1.00 0.00 N ATOM 120 CA PRO A 8 -9.040 -2.534 0.631 1.00 0.00 C ATOM 121 C PRO A 8 -7.969 -2.205 1.667 1.00 0.00 C ATOM 122 O PRO A 8 -7.075 -1.396 1.416 1.00 0.00 O ATOM 123 CB PRO A 8 -9.187 -4.051 0.481 1.00 0.00 C ATOM 124 CG PRO A 8 -9.441 -4.270 -0.970 1.00 0.00 C ATOM 125 CD PRO A 8 -8.683 -3.191 -1.689 1.00 0.00 C ATOM 0 HA PRO A 8 -9.945 -2.040 0.985 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.285 -4.569 0.807 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.009 -4.430 1.088 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.102 -5.258 -1.281 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -10.506 -4.213 -1.193 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.674 -3.512 -1.949 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.176 -2.903 -2.618 1.00 0.00 H new ATOM 133 N ASP A 9 -8.066 -2.838 2.832 1.00 0.00 N ATOM 134 CA ASP A 9 -7.106 -2.614 3.907 1.00 0.00 C ATOM 135 C ASP A 9 -5.686 -2.918 3.442 1.00 0.00 C ATOM 136 O ASP A 9 -5.397 -4.018 2.973 1.00 0.00 O ATOM 137 CB ASP A 9 -7.454 -3.483 5.118 1.00 0.00 C ATOM 138 CG ASP A 9 -8.688 -2.989 5.847 1.00 0.00 C ATOM 139 OD1 ASP A 9 -8.663 -1.847 6.351 1.00 0.00 O ATOM 140 OD2 ASP A 9 -9.680 -3.746 5.915 1.00 0.00 O ATOM 0 H ASP A 9 -8.800 -3.510 3.056 1.00 0.00 H new ATOM 0 HA ASP A 9 -7.158 -1.564 4.193 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.615 -4.510 4.791 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.609 -3.497 5.807 1.00 0.00 H new ATOM 145 N GLY A 10 -4.803 -1.933 3.574 1.00 0.00 N ATOM 146 CA GLY A 10 -3.423 -2.111 3.163 1.00 0.00 C ATOM 147 C GLY A 10 -3.014 -1.141 2.072 1.00 0.00 C ATOM 148 O GLY A 10 -1.844 -0.776 1.964 1.00 0.00 O ATOM 0 H GLY A 10 -5.019 -1.014 3.959 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.770 -1.979 4.026 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.281 -3.132 2.809 1.00 0.00 H new ATOM 152 N MET A 11 -3.983 -0.719 1.266 1.00 0.00 N ATOM 153 CA MET A 11 -3.719 0.217 0.180 1.00 0.00 C ATOM 154 C MET A 11 -4.148 1.628 0.563 1.00 0.00 C ATOM 155 O MET A 11 -5.339 1.931 0.628 1.00 0.00 O ATOM 156 CB MET A 11 -4.450 -0.224 -1.090 1.00 0.00 C ATOM 157 CG MET A 11 -4.096 -1.632 -1.539 1.00 0.00 C ATOM 158 SD MET A 11 -4.093 -1.812 -3.332 1.00 0.00 S ATOM 159 CE MET A 11 -3.262 -3.386 -3.516 1.00 0.00 C ATOM 0 H MET A 11 -4.957 -1.010 1.345 1.00 0.00 H new ATOM 0 HA MET A 11 -2.646 0.222 -0.010 1.00 0.00 H new ATOM 0 HB2 MET A 11 -5.525 -0.166 -0.919 1.00 0.00 H new ATOM 0 HB3 MET A 11 -4.217 0.474 -1.894 1.00 0.00 H new ATOM 0 HG2 MET A 11 -3.113 -1.896 -1.150 1.00 0.00 H new ATOM 0 HG3 MET A 11 -4.809 -2.336 -1.109 1.00 0.00 H new ATOM 0 HE1 MET A 11 -3.184 -3.635 -4.574 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.263 -3.323 -3.084 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.832 -4.160 -3.002 1.00 0.00 H new ATOM 169 N GLN A 12 -3.169 2.491 0.817 1.00 0.00 N ATOM 170 CA GLN A 12 -3.444 3.872 1.195 1.00 0.00 C ATOM 171 C GLN A 12 -3.551 4.763 -0.038 1.00 0.00 C ATOM 172 O GLN A 12 -2.633 4.818 -0.859 1.00 0.00 O ATOM 173 CB GLN A 12 -2.351 4.395 2.129 1.00 0.00 C ATOM 174 CG GLN A 12 -2.886 4.961 3.434 1.00 0.00 C ATOM 175 CD GLN A 12 -2.103 6.169 3.911 1.00 0.00 C ATOM 176 OE1 GLN A 12 -1.609 6.960 3.106 1.00 0.00 O ATOM 177 NE2 GLN A 12 -1.985 6.317 5.225 1.00 0.00 N ATOM 0 H GLN A 12 -2.177 2.257 0.768 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.399 3.896 1.719 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.657 3.585 2.352 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.783 5.169 1.613 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.932 5.239 3.303 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.855 4.187 4.201 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.411 5.637 5.855 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.469 7.111 5.605 1.00 0.00 H new ATOM 186 N MET A 13 -4.675 5.460 -0.164 1.00 0.00 N ATOM 187 CA MET A 13 -4.901 6.350 -1.297 1.00 0.00 C ATOM 188 C MET A 13 -4.331 7.738 -1.021 1.00 0.00 C ATOM 189 O MET A 13 -4.387 8.229 0.106 1.00 0.00 O ATOM 190 CB MET A 13 -6.396 6.451 -1.601 1.00 0.00 C ATOM 191 CG MET A 13 -6.699 7.019 -2.980 1.00 0.00 C ATOM 192 SD MET A 13 -8.468 7.206 -3.279 1.00 0.00 S ATOM 193 CE MET A 13 -8.474 7.621 -5.022 1.00 0.00 C ATOM 0 H MET A 13 -5.444 5.426 0.505 1.00 0.00 H new ATOM 0 HA MET A 13 -4.388 5.933 -2.164 1.00 0.00 H new ATOM 0 HB2 MET A 13 -6.843 5.460 -1.519 1.00 0.00 H new ATOM 0 HB3 MET A 13 -6.870 7.078 -0.846 1.00 0.00 H new ATOM 0 HG2 MET A 13 -6.212 7.989 -3.085 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.273 6.364 -3.740 1.00 0.00 H new ATOM 0 HE1 MET A 13 -9.439 7.357 -5.456 1.00 0.00 H new ATOM 0 HE2 MET A 13 -8.303 8.691 -5.142 1.00 0.00 H new ATOM 0 HE3 MET A 13 -7.684 7.068 -5.530 1.00 0.00 H new ATOM 203 N LEU A 14 -3.782 8.364 -2.057 1.00 0.00 N ATOM 204 CA LEU A 14 -3.203 9.695 -1.926 1.00 0.00 C ATOM 205 C LEU A 14 -4.150 10.758 -2.475 1.00 0.00 C ATOM 206 O LEU A 14 -5.101 10.445 -3.191 1.00 0.00 O ATOM 207 CB LEU A 14 -1.861 9.765 -2.657 1.00 0.00 C ATOM 208 CG LEU A 14 -0.886 8.633 -2.330 1.00 0.00 C ATOM 209 CD1 LEU A 14 0.125 8.459 -3.452 1.00 0.00 C ATOM 210 CD2 LEU A 14 -0.180 8.901 -1.011 1.00 0.00 C ATOM 0 H LEU A 14 -3.726 7.970 -2.996 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.042 9.890 -0.866 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.049 9.763 -3.731 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.384 10.715 -2.418 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.454 7.708 -2.233 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.810 7.649 -3.202 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.397 8.219 -4.378 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.688 9.384 -3.581 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.510 8.085 -0.795 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.375 9.837 -1.079 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.918 8.974 -0.212 1.00 0.00 H new ATOM 222 N ARG A 15 -3.883 12.013 -2.133 1.00 0.00 N ATOM 223 CA ARG A 15 -4.712 13.123 -2.592 1.00 0.00 C ATOM 224 C ARG A 15 -4.731 13.193 -4.117 1.00 0.00 C ATOM 225 O ARG A 15 -5.722 13.610 -4.717 1.00 0.00 O ATOM 226 CB ARG A 15 -4.200 14.443 -2.015 1.00 0.00 C ATOM 227 CG ARG A 15 -2.748 14.735 -2.358 1.00 0.00 C ATOM 228 CD ARG A 15 -2.162 15.795 -1.440 1.00 0.00 C ATOM 229 NE ARG A 15 -2.414 15.498 -0.031 1.00 0.00 N ATOM 230 CZ ARG A 15 -2.331 16.403 0.943 1.00 0.00 C ATOM 231 NH1 ARG A 15 -2.006 17.659 0.666 1.00 0.00 N ATOM 232 NH2 ARG A 15 -2.576 16.050 2.197 1.00 0.00 N ATOM 0 H ARG A 15 -3.100 12.288 -1.540 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.730 12.953 -2.241 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.823 15.257 -2.385 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.312 14.424 -0.931 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.163 13.819 -2.278 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.677 15.069 -3.393 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.088 15.867 -1.609 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.590 16.766 -1.688 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.668 14.543 0.221 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.818 17.937 -0.297 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.944 18.347 1.416 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.828 15.086 2.416 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.513 16.742 2.943 1.00 0.00 H new ATOM 246 N SER A 16 -3.628 12.784 -4.735 1.00 0.00 N ATOM 247 CA SER A 16 -3.518 12.801 -6.189 1.00 0.00 C ATOM 248 C SER A 16 -4.408 11.732 -6.815 1.00 0.00 C ATOM 249 O SER A 16 -4.952 11.921 -7.903 1.00 0.00 O ATOM 250 CB SER A 16 -2.064 12.583 -6.614 1.00 0.00 C ATOM 251 OG SER A 16 -1.171 12.912 -5.563 1.00 0.00 O ATOM 0 H SER A 16 -2.799 12.437 -4.253 1.00 0.00 H new ATOM 0 HA SER A 16 -3.850 13.777 -6.542 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.919 11.543 -6.906 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.842 13.194 -7.489 1.00 0.00 H new ATOM 0 HG SER A 16 -0.249 12.763 -5.859 1.00 0.00 H new ATOM 257 N GLY A 17 -4.553 10.608 -6.120 1.00 0.00 N ATOM 258 CA GLY A 17 -5.377 9.526 -6.622 1.00 0.00 C ATOM 259 C GLY A 17 -4.660 8.190 -6.597 1.00 0.00 C ATOM 260 O GLY A 17 -5.292 7.141 -6.476 1.00 0.00 O ATOM 0 H GLY A 17 -4.114 10.428 -5.217 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.286 9.458 -6.024 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.684 9.751 -7.643 1.00 0.00 H new ATOM 264 N GLN A 18 -3.336 8.230 -6.711 1.00 0.00 N ATOM 265 CA GLN A 18 -2.533 7.012 -6.701 1.00 0.00 C ATOM 266 C GLN A 18 -2.719 6.247 -5.395 1.00 0.00 C ATOM 267 O GLN A 18 -2.938 6.845 -4.340 1.00 0.00 O ATOM 268 CB GLN A 18 -1.054 7.351 -6.900 1.00 0.00 C ATOM 269 CG GLN A 18 -0.628 7.385 -8.359 1.00 0.00 C ATOM 270 CD GLN A 18 0.745 6.782 -8.579 1.00 0.00 C ATOM 271 OE1 GLN A 18 0.928 5.923 -9.441 1.00 0.00 O ATOM 272 NE2 GLN A 18 1.721 7.232 -7.796 1.00 0.00 N ATOM 0 H GLN A 18 -2.798 9.090 -6.811 1.00 0.00 H new ATOM 0 HA GLN A 18 -2.869 6.379 -7.522 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.848 8.321 -6.447 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.447 6.617 -6.370 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.359 6.844 -8.960 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.628 8.417 -8.710 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.524 7.945 -7.094 1.00 0.00 H new ATOM 0 HE22 GLN A 18 2.667 6.864 -7.897 1.00 0.00 H new ATOM 281 N CYS A 19 -2.629 4.925 -5.471 1.00 0.00 N ATOM 282 CA CYS A 19 -2.787 4.078 -4.294 1.00 0.00 C ATOM 283 C CYS A 19 -1.456 3.452 -3.892 1.00 0.00 C ATOM 284 O CYS A 19 -0.910 2.615 -4.612 1.00 0.00 O ATOM 285 CB CYS A 19 -3.821 2.982 -4.564 1.00 0.00 C ATOM 286 SG CYS A 19 -4.964 2.683 -3.176 1.00 0.00 S ATOM 0 H CYS A 19 -2.447 4.415 -6.336 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.136 4.702 -3.471 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.400 3.253 -5.447 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.299 2.054 -4.798 1.00 0.00 H new ATOM 291 N VAL A 20 -0.939 3.863 -2.739 1.00 0.00 N ATOM 292 CA VAL A 20 0.328 3.342 -2.241 1.00 0.00 C ATOM 293 C VAL A 20 0.109 2.137 -1.334 1.00 0.00 C ATOM 294 O VAL A 20 -0.247 2.286 -0.164 1.00 0.00 O ATOM 295 CB VAL A 20 1.112 4.418 -1.466 1.00 0.00 C ATOM 296 CG1 VAL A 20 2.504 3.918 -1.115 1.00 0.00 C ATOM 297 CG2 VAL A 20 1.188 5.707 -2.271 1.00 0.00 C ATOM 0 H VAL A 20 -1.378 4.555 -2.132 1.00 0.00 H new ATOM 0 HA VAL A 20 0.908 3.037 -3.112 1.00 0.00 H new ATOM 0 HB VAL A 20 0.582 4.627 -0.537 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.042 4.693 -0.568 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.424 3.025 -0.495 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.046 3.678 -2.030 1.00 0.00 H new ATOM 0 HG21 VAL A 20 1.745 6.455 -1.708 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.693 5.515 -3.218 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.180 6.075 -2.465 1.00 0.00 H new ATOM 307 N ALA A 21 0.322 0.945 -1.878 1.00 0.00 N ATOM 308 CA ALA A 21 0.149 -0.286 -1.116 1.00 0.00 C ATOM 309 C ALA A 21 1.257 -0.453 -0.083 1.00 0.00 C ATOM 310 O ALA A 21 2.374 0.030 -0.273 1.00 0.00 O ATOM 311 CB ALA A 21 0.112 -1.485 -2.053 1.00 0.00 C ATOM 0 H ALA A 21 0.615 0.804 -2.845 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.800 -0.225 -0.584 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.018 -2.398 -1.471 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.720 -1.377 -2.749 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.047 -1.540 -2.611 1.00 0.00 H new