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 145:sc= -1.49 (180deg=-3.95!) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 109 N CYS A 7 -8.027 -1.814 -2.134 1.00 0.00 N ATOM 110 CA CYS A 7 -6.728 -1.745 -1.476 1.00 0.00 C ATOM 111 C CYS A 7 -6.794 -2.343 -0.072 1.00 0.00 C ATOM 112 O CYS A 7 -6.795 -1.619 0.923 1.00 0.00 O ATOM 113 CB CYS A 7 -6.247 -0.296 -1.405 1.00 0.00 C ATOM 114 SG CYS A 7 -5.612 0.355 -2.985 1.00 0.00 S ATOM 0 HA CYS A 7 -6.019 -2.328 -2.064 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.072 0.333 -1.070 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.463 -0.221 -0.652 1.00 0.00 H new ATOM 119 N PRO A 8 -6.853 -3.684 0.026 1.00 0.00 N ATOM 120 CA PRO A 8 -6.921 -4.380 1.316 1.00 0.00 C ATOM 121 C PRO A 8 -5.773 -3.996 2.243 1.00 0.00 C ATOM 122 O PRO A 8 -4.963 -3.128 1.919 1.00 0.00 O ATOM 123 CB PRO A 8 -6.825 -5.859 0.931 1.00 0.00 C ATOM 124 CG PRO A 8 -7.289 -5.919 -0.482 1.00 0.00 C ATOM 125 CD PRO A 8 -6.861 -4.623 -1.111 1.00 0.00 C ATOM 0 HA PRO A 8 -7.828 -4.128 1.866 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.803 -6.227 1.027 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.448 -6.477 1.578 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.849 -6.770 -1.002 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.371 -6.039 -0.533 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.877 -4.705 -1.573 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.553 -4.306 -1.891 1.00 0.00 H new ATOM 133 N ASP A 9 -5.709 -4.653 3.396 1.00 0.00 N ATOM 134 CA ASP A 9 -4.660 -4.386 4.375 1.00 0.00 C ATOM 135 C ASP A 9 -3.277 -4.567 3.754 1.00 0.00 C ATOM 136 O ASP A 9 -2.883 -5.681 3.406 1.00 0.00 O ATOM 137 CB ASP A 9 -4.814 -5.309 5.584 1.00 0.00 C ATOM 138 CG ASP A 9 -5.662 -4.692 6.679 1.00 0.00 C ATOM 139 OD1 ASP A 9 -5.182 -3.745 7.338 1.00 0.00 O ATOM 140 OD2 ASP A 9 -6.804 -5.156 6.878 1.00 0.00 O ATOM 0 H ASP A 9 -6.372 -5.376 3.676 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.759 -3.351 4.703 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.265 -6.249 5.265 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.828 -5.548 5.983 1.00 0.00 H new ATOM 145 N GLY A 10 -2.548 -3.465 3.618 1.00 0.00 N ATOM 146 CA GLY A 10 -1.219 -3.523 3.038 1.00 0.00 C ATOM 147 C GLY A 10 -0.974 -2.406 2.043 1.00 0.00 C ATOM 148 O GLY A 10 0.164 -1.978 1.848 1.00 0.00 O ATOM 0 H GLY A 10 -2.853 -2.533 3.899 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.476 -3.467 3.833 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.084 -4.484 2.542 1.00 0.00 H new ATOM 152 N MET A 11 -2.045 -1.930 1.413 1.00 0.00 N ATOM 153 CA MET A 11 -1.940 -0.856 0.433 1.00 0.00 C ATOM 154 C MET A 11 -2.944 0.251 0.734 1.00 0.00 C ATOM 155 O MET A 11 -4.091 -0.015 1.091 1.00 0.00 O ATOM 156 CB MET A 11 -2.172 -1.400 -0.979 1.00 0.00 C ATOM 157 CG MET A 11 -3.353 -2.352 -1.079 1.00 0.00 C ATOM 158 SD MET A 11 -3.305 -3.362 -2.570 1.00 0.00 S ATOM 159 CE MET A 11 -3.414 -5.006 -1.866 1.00 0.00 C ATOM 0 H MET A 11 -2.994 -2.272 1.564 1.00 0.00 H new ATOM 0 HA MET A 11 -0.935 -0.439 0.493 1.00 0.00 H new ATOM 0 HB2 MET A 11 -2.332 -0.564 -1.660 1.00 0.00 H new ATOM 0 HB3 MET A 11 -1.272 -1.915 -1.313 1.00 0.00 H new ATOM 0 HG2 MET A 11 -3.366 -3.002 -0.204 1.00 0.00 H new ATOM 0 HG3 MET A 11 -4.280 -1.778 -1.063 1.00 0.00 H new ATOM 0 HE1 MET A 11 -3.991 -5.649 -2.531 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.412 -5.417 -1.744 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.905 -4.954 -0.894 1.00 0.00 H new ATOM 169 N GLN A 12 -2.505 1.497 0.587 1.00 0.00 N ATOM 170 CA GLN A 12 -3.364 2.646 0.845 1.00 0.00 C ATOM 171 C GLN A 12 -3.288 3.652 -0.299 1.00 0.00 C ATOM 172 O GLN A 12 -2.220 3.884 -0.866 1.00 0.00 O ATOM 173 CB GLN A 12 -2.969 3.322 2.160 1.00 0.00 C ATOM 174 CG GLN A 12 -3.863 4.492 2.535 1.00 0.00 C ATOM 175 CD GLN A 12 -3.185 5.465 3.479 1.00 0.00 C ATOM 176 OE1 GLN A 12 -3.435 5.456 4.685 1.00 0.00 O ATOM 177 NE2 GLN A 12 -2.322 6.314 2.934 1.00 0.00 N ATOM 0 H GLN A 12 -1.559 1.736 0.290 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.391 2.288 0.923 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.996 2.583 2.961 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.939 3.672 2.084 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.163 5.020 1.630 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.773 4.114 3.001 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.145 6.287 1.930 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.836 6.994 3.519 1.00 0.00 H new ATOM 186 N MET A 13 -4.428 4.245 -0.635 1.00 0.00 N ATOM 187 CA MET A 13 -4.492 5.227 -1.712 1.00 0.00 C ATOM 188 C MET A 13 -3.946 6.575 -1.251 1.00 0.00 C ATOM 189 O MET A 13 -4.203 7.009 -0.129 1.00 0.00 O ATOM 190 CB MET A 13 -5.933 5.389 -2.200 1.00 0.00 C ATOM 191 CG MET A 13 -6.063 6.281 -3.424 1.00 0.00 C ATOM 192 SD MET A 13 -7.442 5.807 -4.485 1.00 0.00 S ATOM 193 CE MET A 13 -8.700 6.960 -3.940 1.00 0.00 C ATOM 0 H MET A 13 -5.321 4.063 -0.177 1.00 0.00 H new ATOM 0 HA MET A 13 -3.876 4.866 -2.535 1.00 0.00 H new ATOM 0 HB2 MET A 13 -6.342 4.406 -2.432 1.00 0.00 H new ATOM 0 HB3 MET A 13 -6.537 5.803 -1.393 1.00 0.00 H new ATOM 0 HG2 MET A 13 -6.195 7.314 -3.103 1.00 0.00 H new ATOM 0 HG3 MET A 13 -5.137 6.241 -3.998 1.00 0.00 H new ATOM 0 HE1 MET A 13 -9.617 6.792 -4.505 1.00 0.00 H new ATOM 0 HE2 MET A 13 -8.895 6.810 -2.878 1.00 0.00 H new ATOM 0 HE3 MET A 13 -8.354 7.980 -4.105 1.00 0.00 H new ATOM 203 N LEU A 14 -3.193 7.233 -2.127 1.00 0.00 N ATOM 204 CA LEU A 14 -2.610 8.531 -1.809 1.00 0.00 C ATOM 205 C LEU A 14 -3.445 9.661 -2.404 1.00 0.00 C ATOM 206 O LEU A 14 -4.414 9.419 -3.122 1.00 0.00 O ATOM 207 CB LEU A 14 -1.175 8.612 -2.333 1.00 0.00 C ATOM 208 CG LEU A 14 -0.279 7.433 -1.947 1.00 0.00 C ATOM 209 CD1 LEU A 14 1.070 7.540 -2.640 1.00 0.00 C ATOM 210 CD2 LEU A 14 -0.103 7.368 -0.439 1.00 0.00 C ATOM 0 H LEU A 14 -2.973 6.889 -3.062 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.600 8.641 -0.725 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.205 8.686 -3.420 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.720 9.531 -1.963 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.761 6.512 -2.275 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.694 6.693 -2.354 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.925 7.536 -3.720 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.559 8.468 -2.343 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.537 6.523 -0.183 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.356 8.291 -0.086 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.076 7.243 0.036 1.00 0.00 H new ATOM 222 N ARG A 15 -3.060 10.897 -2.101 1.00 0.00 N ATOM 223 CA ARG A 15 -3.772 12.065 -2.606 1.00 0.00 C ATOM 224 C ARG A 15 -3.787 12.077 -4.132 1.00 0.00 C ATOM 225 O ARG A 15 -4.730 12.572 -4.750 1.00 0.00 O ATOM 226 CB ARG A 15 -3.126 13.349 -2.080 1.00 0.00 C ATOM 227 CG ARG A 15 -3.247 13.519 -0.574 1.00 0.00 C ATOM 228 CD ARG A 15 -1.990 14.136 0.018 1.00 0.00 C ATOM 229 NE ARG A 15 -0.856 13.215 -0.023 1.00 0.00 N ATOM 230 CZ ARG A 15 0.299 13.431 0.603 1.00 0.00 C ATOM 231 NH1 ARG A 15 0.478 14.535 1.319 1.00 0.00 N ATOM 232 NH2 ARG A 15 1.278 12.540 0.512 1.00 0.00 N ATOM 0 H ARG A 15 -2.259 11.115 -1.508 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.801 12.013 -2.252 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.071 13.354 -2.354 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.587 14.206 -2.572 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.106 14.150 -0.346 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.431 12.550 -0.111 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.739 15.044 -0.530 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.182 14.429 1.050 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.955 12.356 -0.563 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.272 15.223 1.392 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.365 14.695 1.796 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.145 11.691 -0.037 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.163 12.704 0.991 1.00 0.00 H new ATOM 246 N SER A 16 -2.736 11.527 -4.733 1.00 0.00 N ATOM 247 CA SER A 16 -2.627 11.474 -6.185 1.00 0.00 C ATOM 248 C SER A 16 -3.628 10.481 -6.770 1.00 0.00 C ATOM 249 O SER A 16 -4.167 10.695 -7.856 1.00 0.00 O ATOM 250 CB SER A 16 -1.206 11.086 -6.597 1.00 0.00 C ATOM 251 OG SER A 16 -0.404 12.236 -6.807 1.00 0.00 O ATOM 0 H SER A 16 -1.948 11.112 -4.236 1.00 0.00 H new ATOM 0 HA SER A 16 -2.854 12.465 -6.578 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.757 10.462 -5.824 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.238 10.490 -7.509 1.00 0.00 H new ATOM 0 HG SER A 16 0.500 11.961 -7.068 1.00 0.00 H new ATOM 257 N GLY A 17 -3.869 9.395 -6.043 1.00 0.00 N ATOM 258 CA GLY A 17 -4.805 8.384 -6.506 1.00 0.00 C ATOM 259 C GLY A 17 -4.220 6.987 -6.460 1.00 0.00 C ATOM 260 O GLY A 17 -4.940 6.012 -6.243 1.00 0.00 O ATOM 0 H GLY A 17 -3.434 9.196 -5.142 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.705 8.418 -5.892 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.108 8.614 -7.528 1.00 0.00 H new ATOM 264 N GLN A 18 -2.910 6.888 -6.661 1.00 0.00 N ATOM 265 CA GLN A 18 -2.228 5.599 -6.641 1.00 0.00 C ATOM 266 C GLN A 18 -2.319 4.957 -5.261 1.00 0.00 C ATOM 267 O GLN A 18 -2.611 5.627 -4.271 1.00 0.00 O ATOM 268 CB GLN A 18 -0.761 5.768 -7.042 1.00 0.00 C ATOM 269 CG GLN A 18 -0.536 5.753 -8.545 1.00 0.00 C ATOM 270 CD GLN A 18 -0.161 7.117 -9.092 1.00 0.00 C ATOM 271 OE1 GLN A 18 -0.965 7.777 -9.749 1.00 0.00 O ATOM 272 NE2 GLN A 18 1.066 7.544 -8.823 1.00 0.00 N ATOM 0 H GLN A 18 -2.299 7.685 -6.840 1.00 0.00 H new ATOM 0 HA GLN A 18 -2.721 4.944 -7.360 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.388 6.709 -6.637 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.174 4.970 -6.587 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.254 5.040 -8.783 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -1.441 5.403 -9.041 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.699 6.963 -8.274 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.376 8.454 -9.165 1.00 0.00 H new ATOM 281 N CYS A 19 -2.066 3.653 -5.204 1.00 0.00 N ATOM 282 CA CYS A 19 -2.119 2.917 -3.946 1.00 0.00 C ATOM 283 C CYS A 19 -0.752 2.341 -3.594 1.00 0.00 C ATOM 284 O CYS A 19 -0.317 1.349 -4.180 1.00 0.00 O ATOM 285 CB CYS A 19 -3.154 1.794 -4.031 1.00 0.00 C ATOM 286 SG CYS A 19 -3.965 1.410 -2.444 1.00 0.00 S ATOM 0 H CYS A 19 -1.822 3.084 -6.015 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.412 3.612 -3.159 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.916 2.071 -4.759 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.668 0.893 -4.406 1.00 0.00 H new ATOM 291 N VAL A 20 -0.079 2.968 -2.635 1.00 0.00 N ATOM 292 CA VAL A 20 1.238 2.516 -2.204 1.00 0.00 C ATOM 293 C VAL A 20 1.147 1.703 -0.918 1.00 0.00 C ATOM 294 O VAL A 20 0.180 1.817 -0.166 1.00 0.00 O ATOM 295 CB VAL A 20 2.197 3.705 -1.987 1.00 0.00 C ATOM 296 CG1 VAL A 20 1.673 4.623 -0.894 1.00 0.00 C ATOM 297 CG2 VAL A 20 3.597 3.212 -1.654 1.00 0.00 C ATOM 0 H VAL A 20 -0.425 3.791 -2.141 1.00 0.00 H new ATOM 0 HA VAL A 20 1.633 1.884 -2.999 1.00 0.00 H new ATOM 0 HB VAL A 20 2.250 4.276 -2.914 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.363 5.455 -0.756 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.694 5.007 -1.180 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.586 4.066 0.039 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.258 4.066 -1.505 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.565 2.614 -0.743 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.973 2.602 -2.475 1.00 0.00 H new ATOM 307 N ALA A 21 2.162 0.880 -0.669 1.00 0.00 N ATOM 308 CA ALA A 21 2.195 0.049 0.528 1.00 0.00 C ATOM 309 C ALA A 21 2.375 0.900 1.780 1.00 0.00 C ATOM 310 O ALA A 21 3.187 1.824 1.802 1.00 0.00 O ATOM 311 CB ALA A 21 3.309 -0.981 0.423 1.00 0.00 C ATOM 0 H ALA A 21 2.971 0.772 -1.280 1.00 0.00 H new ATOM 0 HA ALA A 21 1.240 -0.471 0.608 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.323 -1.595 1.323 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.137 -1.616 -0.446 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.267 -0.472 0.317 1.00 0.00 H new