USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=1 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= -0.25 X(o=-0.25,f=-0.04) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0811 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 109 N CYS A 7 -7.919 -0.659 -5.008 1.00 0.00 N ATOM 110 CA CYS A 7 -6.494 -0.951 -4.894 1.00 0.00 C ATOM 111 C CYS A 7 -6.252 -2.084 -3.900 1.00 0.00 C ATOM 112 O CYS A 7 -6.015 -1.840 -2.717 1.00 0.00 O ATOM 113 CB CYS A 7 -5.730 0.299 -4.456 1.00 0.00 C ATOM 114 SG CYS A 7 -5.547 1.557 -5.762 1.00 0.00 S ATOM 0 HA CYS A 7 -6.131 -1.265 -5.873 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.244 0.746 -3.605 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.739 0.003 -4.110 1.00 0.00 H new ATOM 119 N PRO A 8 -6.310 -3.345 -4.366 1.00 0.00 N ATOM 120 CA PRO A 8 -6.098 -4.514 -3.507 1.00 0.00 C ATOM 121 C PRO A 8 -4.757 -4.472 -2.785 1.00 0.00 C ATOM 122 O PRO A 8 -4.106 -3.430 -2.717 1.00 0.00 O ATOM 123 CB PRO A 8 -6.142 -5.706 -4.474 1.00 0.00 C ATOM 124 CG PRO A 8 -6.029 -5.121 -5.842 1.00 0.00 C ATOM 125 CD PRO A 8 -6.589 -3.731 -5.757 1.00 0.00 C ATOM 0 HA PRO A 8 -6.849 -4.566 -2.719 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.325 -6.401 -4.277 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.071 -6.266 -4.363 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.990 -5.102 -6.171 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.582 -5.719 -6.567 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.108 -3.058 -6.467 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.657 -3.712 -5.974 1.00 0.00 H new ATOM 133 N ASP A 9 -4.354 -5.617 -2.247 1.00 0.00 N ATOM 134 CA ASP A 9 -3.090 -5.723 -1.527 1.00 0.00 C ATOM 135 C ASP A 9 -1.917 -5.345 -2.426 1.00 0.00 C ATOM 136 O ASP A 9 -1.871 -5.725 -3.596 1.00 0.00 O ATOM 137 CB ASP A 9 -2.902 -7.143 -0.993 1.00 0.00 C ATOM 138 CG ASP A 9 -2.240 -7.165 0.372 1.00 0.00 C ATOM 139 OD1 ASP A 9 -2.906 -6.790 1.360 1.00 0.00 O ATOM 140 OD2 ASP A 9 -1.057 -7.554 0.452 1.00 0.00 O ATOM 0 H ASP A 9 -4.885 -6.487 -2.296 1.00 0.00 H new ATOM 0 HA ASP A 9 -3.119 -5.027 -0.688 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.872 -7.636 -0.931 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.297 -7.716 -1.696 1.00 0.00 H new ATOM 145 N GLY A 10 -0.970 -4.596 -1.870 1.00 0.00 N ATOM 146 CA GLY A 10 0.189 -4.179 -2.637 1.00 0.00 C ATOM 147 C GLY A 10 -0.030 -2.869 -3.372 1.00 0.00 C ATOM 148 O GLY A 10 0.909 -2.298 -3.926 1.00 0.00 O ATOM 0 H GLY A 10 -0.985 -4.271 -0.903 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.043 -4.076 -1.968 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.440 -4.957 -3.358 1.00 0.00 H new ATOM 152 N MET A 11 -1.272 -2.390 -3.380 1.00 0.00 N ATOM 153 CA MET A 11 -1.603 -1.139 -4.054 1.00 0.00 C ATOM 154 C MET A 11 -2.455 -0.247 -3.157 1.00 0.00 C ATOM 155 O MET A 11 -3.359 -0.720 -2.469 1.00 0.00 O ATOM 156 CB MET A 11 -2.343 -1.423 -5.362 1.00 0.00 C ATOM 157 CG MET A 11 -1.431 -1.472 -6.577 1.00 0.00 C ATOM 158 SD MET A 11 -2.334 -1.751 -8.114 1.00 0.00 S ATOM 159 CE MET A 11 -0.993 -2.163 -9.226 1.00 0.00 C ATOM 0 H MET A 11 -2.063 -2.849 -2.928 1.00 0.00 H new ATOM 0 HA MET A 11 -0.673 -0.616 -4.276 1.00 0.00 H new ATOM 0 HB2 MET A 11 -2.869 -2.374 -5.274 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.100 -0.654 -5.516 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.879 -0.535 -6.650 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.696 -2.266 -6.443 1.00 0.00 H new ATOM 0 HE1 MET A 11 -1.393 -2.363 -10.220 1.00 0.00 H new ATOM 0 HE2 MET A 11 -0.293 -1.329 -9.277 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.475 -3.049 -8.859 1.00 0.00 H new ATOM 169 N GLN A 12 -2.161 1.051 -3.172 1.00 0.00 N ATOM 170 CA GLN A 12 -2.901 2.011 -2.361 1.00 0.00 C ATOM 171 C GLN A 12 -2.876 3.396 -3.002 1.00 0.00 C ATOM 172 O GLN A 12 -1.893 3.780 -3.635 1.00 0.00 O ATOM 173 CB GLN A 12 -2.315 2.078 -0.949 1.00 0.00 C ATOM 174 CG GLN A 12 -3.021 1.174 0.047 1.00 0.00 C ATOM 175 CD GLN A 12 -4.264 1.812 0.633 1.00 0.00 C ATOM 176 OE1 GLN A 12 -5.353 1.239 0.585 1.00 0.00 O ATOM 177 NE2 GLN A 12 -4.109 3.006 1.194 1.00 0.00 N ATOM 0 H GLN A 12 -1.417 1.460 -3.736 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.937 1.676 -2.300 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.260 1.806 -0.989 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.366 3.107 -0.592 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.294 0.240 -0.445 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.333 0.920 0.853 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.189 3.445 1.212 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.910 3.484 1.607 1.00 0.00 H new ATOM 186 N MET A 13 -3.966 4.139 -2.835 1.00 0.00 N ATOM 187 CA MET A 13 -4.069 5.481 -3.396 1.00 0.00 C ATOM 188 C MET A 13 -3.398 6.505 -2.488 1.00 0.00 C ATOM 189 O MET A 13 -3.542 6.456 -1.267 1.00 0.00 O ATOM 190 CB MET A 13 -5.537 5.855 -3.609 1.00 0.00 C ATOM 191 CG MET A 13 -6.076 5.456 -4.973 1.00 0.00 C ATOM 192 SD MET A 13 -7.279 6.634 -5.616 1.00 0.00 S ATOM 193 CE MET A 13 -8.681 6.300 -4.553 1.00 0.00 C ATOM 0 H MET A 13 -4.790 3.834 -2.316 1.00 0.00 H new ATOM 0 HA MET A 13 -3.556 5.486 -4.358 1.00 0.00 H new ATOM 0 HB2 MET A 13 -6.140 5.379 -2.836 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.651 6.932 -3.484 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.247 5.369 -5.676 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.539 4.472 -4.903 1.00 0.00 H new ATOM 0 HE1 MET A 13 -9.510 6.953 -4.828 1.00 0.00 H new ATOM 0 HE2 MET A 13 -8.985 5.260 -4.668 1.00 0.00 H new ATOM 0 HE3 MET A 13 -8.403 6.484 -3.515 1.00 0.00 H new ATOM 203 N LEU A 14 -2.663 7.433 -3.093 1.00 0.00 N ATOM 204 CA LEU A 14 -1.968 8.470 -2.338 1.00 0.00 C ATOM 205 C LEU A 14 -2.725 9.792 -2.408 1.00 0.00 C ATOM 206 O LEU A 14 -3.800 9.873 -2.999 1.00 0.00 O ATOM 207 CB LEU A 14 -0.546 8.653 -2.871 1.00 0.00 C ATOM 208 CG LEU A 14 0.199 7.357 -3.192 1.00 0.00 C ATOM 209 CD1 LEU A 14 1.621 7.655 -3.639 1.00 0.00 C ATOM 210 CD2 LEU A 14 0.200 6.432 -1.985 1.00 0.00 C ATOM 0 H LEU A 14 -2.533 7.488 -4.103 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.919 8.155 -1.296 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.589 9.262 -3.774 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.032 9.213 -2.136 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.318 6.855 -4.010 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.135 6.720 -3.863 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.598 8.280 -4.532 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.150 8.179 -2.843 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.734 5.514 -2.230 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.693 6.926 -1.148 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.827 6.192 -1.710 1.00 0.00 H new ATOM 222 N ARG A 15 -2.153 10.827 -1.800 1.00 0.00 N ATOM 223 CA ARG A 15 -2.772 12.147 -1.793 1.00 0.00 C ATOM 224 C ARG A 15 -2.907 12.693 -3.211 1.00 0.00 C ATOM 225 O ARG A 15 -3.855 13.413 -3.522 1.00 0.00 O ATOM 226 CB ARG A 15 -1.950 13.114 -0.939 1.00 0.00 C ATOM 227 CG ARG A 15 -2.340 13.111 0.529 1.00 0.00 C ATOM 228 CD ARG A 15 -1.998 11.787 1.194 1.00 0.00 C ATOM 229 NE ARG A 15 -1.976 11.896 2.651 1.00 0.00 N ATOM 230 CZ ARG A 15 -0.964 12.416 3.341 1.00 0.00 C ATOM 231 NH1 ARG A 15 0.110 12.876 2.712 1.00 0.00 N ATOM 232 NH2 ARG A 15 -1.025 12.477 4.663 1.00 0.00 N ATOM 0 H ARG A 15 -1.262 10.776 -1.306 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.769 12.050 -1.364 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.895 12.856 -1.026 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.065 14.123 -1.335 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.826 13.922 1.045 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.409 13.301 0.623 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.728 11.033 0.898 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.025 11.445 0.841 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.784 11.553 3.170 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.163 12.832 1.694 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.883 13.274 3.246 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.848 12.125 5.152 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.249 12.876 5.191 1.00 0.00 H new ATOM 246 N SER A 16 -1.953 12.341 -4.068 1.00 0.00 N ATOM 247 CA SER A 16 -1.965 12.796 -5.453 1.00 0.00 C ATOM 248 C SER A 16 -3.164 12.224 -6.203 1.00 0.00 C ATOM 249 O SER A 16 -3.692 12.853 -7.120 1.00 0.00 O ATOM 250 CB SER A 16 -0.669 12.390 -6.156 1.00 0.00 C ATOM 251 OG SER A 16 -0.118 11.220 -5.575 1.00 0.00 O ATOM 0 H SER A 16 -1.163 11.743 -3.827 1.00 0.00 H new ATOM 0 HA SER A 16 -2.045 13.883 -5.452 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.865 12.217 -7.214 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.052 13.205 -6.094 1.00 0.00 H new ATOM 0 HG SER A 16 0.709 10.980 -6.043 1.00 0.00 H new ATOM 257 N GLY A 17 -3.590 11.029 -5.807 1.00 0.00 N ATOM 258 CA GLY A 17 -4.724 10.394 -6.451 1.00 0.00 C ATOM 259 C GLY A 17 -4.350 9.092 -7.132 1.00 0.00 C ATOM 260 O GLY A 17 -5.180 8.192 -7.264 1.00 0.00 O ATOM 0 H GLY A 17 -3.169 10.489 -5.051 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.499 10.203 -5.709 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.149 11.076 -7.187 1.00 0.00 H new ATOM 264 N GLN A 18 -3.098 8.992 -7.566 1.00 0.00 N ATOM 265 CA GLN A 18 -2.615 7.791 -8.239 1.00 0.00 C ATOM 266 C GLN A 18 -2.348 6.675 -7.233 1.00 0.00 C ATOM 267 O GLN A 18 -1.968 6.933 -6.091 1.00 0.00 O ATOM 268 CB GLN A 18 -1.341 8.100 -9.026 1.00 0.00 C ATOM 269 CG GLN A 18 -1.602 8.556 -10.452 1.00 0.00 C ATOM 270 CD GLN A 18 -0.466 9.386 -11.016 1.00 0.00 C ATOM 271 OE1 GLN A 18 -0.283 10.544 -10.641 1.00 0.00 O ATOM 272 NE2 GLN A 18 0.303 8.796 -11.923 1.00 0.00 N ATOM 0 H GLN A 18 -2.399 9.728 -7.464 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.388 7.455 -8.930 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.780 8.874 -8.503 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.712 7.210 -9.047 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.759 7.683 -11.086 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.522 9.140 -10.480 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.114 7.834 -12.204 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.083 9.305 -12.339 1.00 0.00 H new ATOM 281 N CYS A 19 -2.549 5.435 -7.666 1.00 0.00 N ATOM 282 CA CYS A 19 -2.329 4.281 -6.805 1.00 0.00 C ATOM 283 C CYS A 19 -0.924 3.719 -6.995 1.00 0.00 C ATOM 284 O CYS A 19 -0.599 3.181 -8.053 1.00 0.00 O ATOM 285 CB CYS A 19 -3.368 3.195 -7.095 1.00 0.00 C ATOM 286 SG CYS A 19 -3.558 1.970 -5.760 1.00 0.00 S ATOM 0 H CYS A 19 -2.864 5.204 -8.608 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.433 4.608 -5.770 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.332 3.669 -7.278 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.089 2.676 -8.012 1.00 0.00 H new ATOM 291 N VAL A 20 -0.095 3.849 -5.965 1.00 0.00 N ATOM 292 CA VAL A 20 1.276 3.355 -6.019 1.00 0.00 C ATOM 293 C VAL A 20 1.405 2.011 -5.310 1.00 0.00 C ATOM 294 O VAL A 20 0.575 1.658 -4.472 1.00 0.00 O ATOM 295 CB VAL A 20 2.260 4.355 -5.383 1.00 0.00 C ATOM 296 CG1 VAL A 20 3.696 3.921 -5.626 1.00 0.00 C ATOM 297 CG2 VAL A 20 2.020 5.757 -5.924 1.00 0.00 C ATOM 0 H VAL A 20 -0.349 4.293 -5.082 1.00 0.00 H new ATOM 0 HA VAL A 20 1.526 3.232 -7.073 1.00 0.00 H new ATOM 0 HB VAL A 20 2.088 4.371 -4.307 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.376 4.640 -5.169 1.00 0.00 H new ATOM 0 HG12 VAL A 20 3.858 2.937 -5.185 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.885 3.874 -6.698 1.00 0.00 H new ATOM 0 HG21 VAL A 20 2.724 6.450 -5.464 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.163 5.759 -7.005 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.001 6.067 -5.692 1.00 0.00 H new ATOM 307 N ALA A 21 2.451 1.267 -5.651 1.00 0.00 N ATOM 308 CA ALA A 21 2.690 -0.039 -5.048 1.00 0.00 C ATOM 309 C ALA A 21 3.071 0.097 -3.578 1.00 0.00 C ATOM 310 O ALA A 21 4.191 0.491 -3.250 1.00 0.00 O ATOM 311 CB ALA A 21 3.778 -0.781 -5.810 1.00 0.00 C ATOM 0 H ALA A 21 3.147 1.546 -6.342 1.00 0.00 H new ATOM 0 HA ALA A 21 1.765 -0.613 -5.106 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.946 -1.754 -5.349 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.467 -0.919 -6.846 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.701 -0.202 -5.782 1.00 0.00 H new