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= -0.24 X(o=-0.24,f=0) USER MOD Single : A 13 MET CE :methyl -105:sc= -0.46 (180deg=-3.19!) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0506 USER MOD Single : A 18 GLN : amide:sc= -1.07 K(o=-1.1,f=-9.7!) USER MOD ----------------------------------------------------------------- ATOM 109 N CYS A 7 -8.163 -1.282 -2.562 1.00 0.00 N ATOM 110 CA CYS A 7 -6.933 -1.248 -1.779 1.00 0.00 C ATOM 111 C CYS A 7 -7.081 -2.054 -0.488 1.00 0.00 C ATOM 112 O CYS A 7 -7.062 -1.497 0.609 1.00 0.00 O ATOM 113 CB CYS A 7 -6.550 0.201 -1.460 1.00 0.00 C ATOM 114 SG CYS A 7 -5.168 0.841 -2.460 1.00 0.00 S ATOM 0 HA CYS A 7 -6.139 -1.702 -2.372 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.421 0.838 -1.613 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.285 0.272 -0.405 1.00 0.00 H new ATOM 119 N PRO A 8 -7.231 -3.387 -0.603 1.00 0.00 N ATOM 120 CA PRO A 8 -7.382 -4.271 0.557 1.00 0.00 C ATOM 121 C PRO A 8 -6.073 -4.433 1.326 1.00 0.00 C ATOM 122 O PRO A 8 -5.180 -3.592 1.232 1.00 0.00 O ATOM 123 CB PRO A 8 -7.813 -5.616 -0.056 1.00 0.00 C ATOM 124 CG PRO A 8 -8.097 -5.336 -1.496 1.00 0.00 C ATOM 125 CD PRO A 8 -7.269 -4.140 -1.861 1.00 0.00 C ATOM 0 HA PRO A 8 -8.097 -3.875 1.278 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.026 -6.363 0.049 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.696 -6.010 0.447 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.838 -6.193 -2.118 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.157 -5.138 -1.652 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.271 -4.424 -2.195 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.723 -3.562 -2.667 1.00 0.00 H new ATOM 133 N ASP A 9 -5.964 -5.522 2.083 1.00 0.00 N ATOM 134 CA ASP A 9 -4.762 -5.794 2.863 1.00 0.00 C ATOM 135 C ASP A 9 -3.545 -5.918 1.954 1.00 0.00 C ATOM 136 O ASP A 9 -3.194 -7.013 1.513 1.00 0.00 O ATOM 137 CB ASP A 9 -4.938 -7.075 3.679 1.00 0.00 C ATOM 138 CG ASP A 9 -5.817 -6.870 4.897 1.00 0.00 C ATOM 139 OD1 ASP A 9 -7.056 -6.834 4.736 1.00 0.00 O ATOM 140 OD2 ASP A 9 -5.269 -6.744 6.012 1.00 0.00 O ATOM 0 H ASP A 9 -6.694 -6.229 2.172 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.602 -4.959 3.544 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.374 -7.848 3.046 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.960 -7.437 3.997 1.00 0.00 H new ATOM 145 N GLY A 10 -2.905 -4.788 1.675 1.00 0.00 N ATOM 146 CA GLY A 10 -1.734 -4.788 0.816 1.00 0.00 C ATOM 147 C GLY A 10 -1.512 -3.449 0.140 1.00 0.00 C ATOM 148 O GLY A 10 -0.388 -3.117 -0.240 1.00 0.00 O ATOM 0 H GLY A 10 -3.176 -3.870 2.029 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.854 -5.044 1.406 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.844 -5.562 0.056 1.00 0.00 H new ATOM 152 N MET A 11 -2.583 -2.677 -0.008 1.00 0.00 N ATOM 153 CA MET A 11 -2.502 -1.366 -0.640 1.00 0.00 C ATOM 154 C MET A 11 -3.329 -0.342 0.130 1.00 0.00 C ATOM 155 O MET A 11 -4.457 -0.620 0.536 1.00 0.00 O ATOM 156 CB MET A 11 -2.985 -1.445 -2.089 1.00 0.00 C ATOM 157 CG MET A 11 -2.296 -2.528 -2.904 1.00 0.00 C ATOM 158 SD MET A 11 -2.962 -2.674 -4.572 1.00 0.00 S ATOM 159 CE MET A 11 -1.484 -3.092 -5.493 1.00 0.00 C ATOM 0 H MET A 11 -3.519 -2.938 0.302 1.00 0.00 H new ATOM 0 HA MET A 11 -1.460 -1.047 -0.630 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.060 -1.626 -2.095 1.00 0.00 H new ATOM 0 HB3 MET A 11 -2.822 -0.481 -2.570 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.229 -2.311 -2.961 1.00 0.00 H new ATOM 0 HG3 MET A 11 -2.400 -3.484 -2.391 1.00 0.00 H new ATOM 0 HE1 MET A 11 -1.735 -3.215 -6.547 1.00 0.00 H new ATOM 0 HE2 MET A 11 -0.750 -2.293 -5.386 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.066 -4.022 -5.108 1.00 0.00 H new ATOM 169 N GLN A 12 -2.760 0.842 0.327 1.00 0.00 N ATOM 170 CA GLN A 12 -3.445 1.910 1.050 1.00 0.00 C ATOM 171 C GLN A 12 -3.740 3.087 0.123 1.00 0.00 C ATOM 172 O GLN A 12 -3.670 2.957 -1.098 1.00 0.00 O ATOM 173 CB GLN A 12 -2.596 2.374 2.236 1.00 0.00 C ATOM 174 CG GLN A 12 -2.090 1.232 3.103 1.00 0.00 C ATOM 175 CD GLN A 12 -2.879 1.084 4.389 1.00 0.00 C ATOM 176 OE1 GLN A 12 -2.310 1.051 5.480 1.00 0.00 O ATOM 177 NE2 GLN A 12 -4.198 0.989 4.265 1.00 0.00 N ATOM 0 H GLN A 12 -1.827 1.088 -0.003 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.392 1.519 1.423 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.744 2.941 1.863 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.186 3.053 2.851 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.143 0.301 2.539 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -1.040 1.400 3.342 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.627 1.021 3.340 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.782 0.884 5.095 1.00 0.00 H new ATOM 186 N MET A 13 -4.074 4.232 0.709 1.00 0.00 N ATOM 187 CA MET A 13 -4.380 5.428 -0.067 1.00 0.00 C ATOM 188 C MET A 13 -3.184 6.374 -0.106 1.00 0.00 C ATOM 189 O MET A 13 -2.460 6.515 0.881 1.00 0.00 O ATOM 190 CB MET A 13 -5.596 6.145 0.524 1.00 0.00 C ATOM 191 CG MET A 13 -6.025 7.368 -0.269 1.00 0.00 C ATOM 192 SD MET A 13 -6.714 8.665 0.778 1.00 0.00 S ATOM 193 CE MET A 13 -5.348 8.956 1.899 1.00 0.00 C ATOM 0 H MET A 13 -4.140 4.357 1.719 1.00 0.00 H new ATOM 0 HA MET A 13 -4.608 5.121 -1.088 1.00 0.00 H new ATOM 0 HB2 MET A 13 -6.430 5.445 0.576 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.368 6.447 1.546 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.167 7.763 -0.814 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.766 7.073 -1.012 1.00 0.00 H new ATOM 0 HE1 MET A 13 -5.572 8.512 2.869 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.442 8.504 1.494 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.197 10.029 2.017 1.00 0.00 H new ATOM 203 N LEU A 14 -2.984 7.023 -1.248 1.00 0.00 N ATOM 204 CA LEU A 14 -1.876 7.958 -1.415 1.00 0.00 C ATOM 205 C LEU A 14 -2.207 9.307 -0.790 1.00 0.00 C ATOM 206 O LEU A 14 -3.364 9.599 -0.490 1.00 0.00 O ATOM 207 CB LEU A 14 -1.556 8.144 -2.899 1.00 0.00 C ATOM 208 CG LEU A 14 -0.664 7.063 -3.508 1.00 0.00 C ATOM 209 CD1 LEU A 14 -0.649 7.176 -5.026 1.00 0.00 C ATOM 210 CD2 LEU A 14 0.747 7.162 -2.949 1.00 0.00 C ATOM 0 H LEU A 14 -3.575 6.919 -2.073 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.005 7.542 -0.909 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.493 8.177 -3.456 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.071 9.111 -3.032 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.072 6.088 -3.242 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.009 6.398 -5.442 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.662 7.056 -5.410 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.265 8.155 -5.314 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.370 6.385 -3.393 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.164 8.141 -3.186 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.720 7.031 -1.867 1.00 0.00 H new ATOM 222 N ARG A 15 -1.179 10.130 -0.598 1.00 0.00 N ATOM 223 CA ARG A 15 -1.360 11.453 -0.013 1.00 0.00 C ATOM 224 C ARG A 15 -2.387 12.262 -0.802 1.00 0.00 C ATOM 225 O ARG A 15 -3.015 13.177 -0.268 1.00 0.00 O ATOM 226 CB ARG A 15 -0.025 12.201 0.026 1.00 0.00 C ATOM 227 CG ARG A 15 0.752 12.127 -1.279 1.00 0.00 C ATOM 228 CD ARG A 15 1.862 11.089 -1.214 1.00 0.00 C ATOM 229 NE ARG A 15 3.147 11.634 -1.641 1.00 0.00 N ATOM 230 CZ ARG A 15 3.489 11.816 -2.915 1.00 0.00 C ATOM 231 NH1 ARG A 15 2.648 11.491 -3.889 1.00 0.00 N ATOM 232 NH2 ARG A 15 4.677 12.326 -3.215 1.00 0.00 N ATOM 0 H ARG A 15 -0.214 9.903 -0.839 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.729 11.326 1.005 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.211 13.247 0.270 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.588 11.791 0.828 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.072 11.882 -2.094 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.180 13.104 -1.504 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.948 10.714 -0.194 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.601 10.239 -1.845 1.00 0.00 H new ATOM 0 HE ARG A 15 3.823 11.891 -0.921 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.734 11.099 -3.664 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.916 11.633 -4.863 1.00 0.00 H new ATOM 0 HH21 ARG A 15 5.327 12.578 -2.470 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.940 12.466 -4.190 1.00 0.00 H new ATOM 246 N SER A 16 -2.556 11.916 -2.076 1.00 0.00 N ATOM 247 CA SER A 16 -3.508 12.608 -2.935 1.00 0.00 C ATOM 248 C SER A 16 -4.857 11.895 -2.937 1.00 0.00 C ATOM 249 O SER A 16 -5.902 12.525 -3.087 1.00 0.00 O ATOM 250 CB SER A 16 -2.964 12.699 -4.362 1.00 0.00 C ATOM 251 OG SER A 16 -2.060 11.641 -4.634 1.00 0.00 O ATOM 0 H SER A 16 -2.046 11.161 -2.534 1.00 0.00 H new ATOM 0 HA SER A 16 -3.650 13.615 -2.542 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.790 12.666 -5.072 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.461 13.656 -4.502 1.00 0.00 H new ATOM 0 HG SER A 16 -1.729 11.722 -5.553 1.00 0.00 H new ATOM 257 N GLY A 17 -4.824 10.576 -2.769 1.00 0.00 N ATOM 258 CA GLY A 17 -6.051 9.801 -2.755 1.00 0.00 C ATOM 259 C GLY A 17 -5.935 8.504 -3.534 1.00 0.00 C ATOM 260 O GLY A 17 -6.695 7.564 -3.302 1.00 0.00 O ATOM 0 H GLY A 17 -3.971 10.031 -2.643 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.322 9.577 -1.723 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.859 10.401 -3.174 1.00 0.00 H new ATOM 264 N GLN A 18 -4.982 8.451 -4.462 1.00 0.00 N ATOM 265 CA GLN A 18 -4.772 7.259 -5.278 1.00 0.00 C ATOM 266 C GLN A 18 -4.537 6.031 -4.402 1.00 0.00 C ATOM 267 O GLN A 18 -4.686 6.090 -3.181 1.00 0.00 O ATOM 268 CB GLN A 18 -3.585 7.469 -6.221 1.00 0.00 C ATOM 269 CG GLN A 18 -3.987 7.935 -7.609 1.00 0.00 C ATOM 270 CD GLN A 18 -4.470 9.372 -7.626 1.00 0.00 C ATOM 271 OE1 GLN A 18 -4.913 9.902 -6.607 1.00 0.00 O ATOM 272 NE2 GLN A 18 -4.385 10.013 -8.786 1.00 0.00 N ATOM 0 H GLN A 18 -4.344 9.220 -4.667 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.671 7.088 -5.869 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -2.908 8.202 -5.782 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.030 6.535 -6.307 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -3.136 7.834 -8.283 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.775 7.286 -7.992 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -4.011 9.536 -9.606 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.693 10.983 -8.857 1.00 0.00 H new ATOM 281 N CYS A 19 -4.174 4.916 -5.030 1.00 0.00 N ATOM 282 CA CYS A 19 -3.926 3.675 -4.302 1.00 0.00 C ATOM 283 C CYS A 19 -2.436 3.348 -4.262 1.00 0.00 C ATOM 284 O CYS A 19 -1.810 3.124 -5.298 1.00 0.00 O ATOM 285 CB CYS A 19 -4.701 2.521 -4.945 1.00 0.00 C ATOM 286 SG CYS A 19 -6.082 1.898 -3.932 1.00 0.00 S ATOM 0 H CYS A 19 -4.045 4.846 -6.039 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.271 3.810 -3.277 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.091 2.851 -5.908 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.011 1.701 -5.144 1.00 0.00 H new ATOM 291 N VAL A 20 -1.876 3.316 -3.057 1.00 0.00 N ATOM 292 CA VAL A 20 -0.462 3.012 -2.873 1.00 0.00 C ATOM 293 C VAL A 20 -0.266 1.561 -2.449 1.00 0.00 C ATOM 294 O VAL A 20 -1.186 0.923 -1.936 1.00 0.00 O ATOM 295 CB VAL A 20 0.177 3.936 -1.815 1.00 0.00 C ATOM 296 CG1 VAL A 20 -0.488 3.742 -0.461 1.00 0.00 C ATOM 297 CG2 VAL A 20 1.676 3.689 -1.722 1.00 0.00 C ATOM 0 H VAL A 20 -2.382 3.498 -2.190 1.00 0.00 H new ATOM 0 HA VAL A 20 0.027 3.178 -3.833 1.00 0.00 H new ATOM 0 HB VAL A 20 0.022 4.970 -2.124 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.023 4.403 0.271 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.549 3.978 -0.540 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.369 2.706 -0.142 1.00 0.00 H new ATOM 0 HG21 VAL A 20 2.108 4.350 -0.971 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.857 2.652 -1.440 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.138 3.888 -2.689 1.00 0.00 H new ATOM 307 N ALA A 21 0.939 1.044 -2.662 1.00 0.00 N ATOM 308 CA ALA A 21 1.257 -0.330 -2.297 1.00 0.00 C ATOM 309 C ALA A 21 2.012 -0.382 -0.974 1.00 0.00 C ATOM 310 O ALA A 21 2.851 0.474 -0.692 1.00 0.00 O ATOM 311 CB ALA A 21 2.070 -0.994 -3.399 1.00 0.00 C ATOM 0 H ALA A 21 1.712 1.557 -3.086 1.00 0.00 H new ATOM 0 HA ALA A 21 0.321 -0.875 -2.174 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.301 -2.020 -3.113 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.495 -0.996 -4.325 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.998 -0.442 -3.550 1.00 0.00 H new