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 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= -0.724 X(o=-0.72,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 109 N CYS A 7 -7.440 -2.707 -3.645 1.00 0.00 N ATOM 110 CA CYS A 7 -6.198 -2.291 -3.004 1.00 0.00 C ATOM 111 C CYS A 7 -6.090 -2.876 -1.597 1.00 0.00 C ATOM 112 O CYS A 7 -6.118 -2.147 -0.606 1.00 0.00 O ATOM 113 CB CYS A 7 -6.116 -0.764 -2.945 1.00 0.00 C ATOM 114 SG CYS A 7 -5.350 -0.003 -4.413 1.00 0.00 S ATOM 0 HA CYS A 7 -5.366 -2.668 -3.599 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.122 -0.361 -2.823 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.548 -0.475 -2.061 1.00 0.00 H new ATOM 119 N PRO A 8 -5.968 -4.212 -1.493 1.00 0.00 N ATOM 120 CA PRO A 8 -5.859 -4.899 -0.202 1.00 0.00 C ATOM 121 C PRO A 8 -4.708 -4.366 0.646 1.00 0.00 C ATOM 122 O PRO A 8 -4.144 -3.311 0.353 1.00 0.00 O ATOM 123 CB PRO A 8 -5.601 -6.358 -0.590 1.00 0.00 C ATOM 124 CG PRO A 8 -6.148 -6.489 -1.970 1.00 0.00 C ATOM 125 CD PRO A 8 -5.930 -5.155 -2.626 1.00 0.00 C ATOM 0 HA PRO A 8 -6.752 -4.757 0.406 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.537 -6.592 -0.563 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.096 -7.043 0.098 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.640 -7.282 -2.518 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.207 -6.745 -1.948 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.975 -5.116 -3.151 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.706 -4.935 -3.359 1.00 0.00 H new ATOM 133 N ASP A 9 -4.365 -5.102 1.698 1.00 0.00 N ATOM 134 CA ASP A 9 -3.282 -4.705 2.592 1.00 0.00 C ATOM 135 C ASP A 9 -1.983 -4.494 1.817 1.00 0.00 C ATOM 136 O ASP A 9 -1.589 -5.332 1.008 1.00 0.00 O ATOM 137 CB ASP A 9 -3.075 -5.762 3.678 1.00 0.00 C ATOM 138 CG ASP A 9 -3.899 -5.485 4.919 1.00 0.00 C ATOM 139 OD1 ASP A 9 -3.595 -4.502 5.626 1.00 0.00 O ATOM 140 OD2 ASP A 9 -4.849 -6.252 5.185 1.00 0.00 O ATOM 0 H ASP A 9 -4.822 -5.978 1.953 1.00 0.00 H new ATOM 0 HA ASP A 9 -3.561 -3.761 3.061 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.339 -6.743 3.282 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.019 -5.800 3.947 1.00 0.00 H new ATOM 145 N GLY A 10 -1.327 -3.367 2.073 1.00 0.00 N ATOM 146 CA GLY A 10 -0.081 -3.064 1.392 1.00 0.00 C ATOM 147 C GLY A 10 -0.229 -1.933 0.393 1.00 0.00 C ATOM 148 O GLY A 10 0.724 -1.202 0.128 1.00 0.00 O ATOM 0 H GLY A 10 -1.635 -2.659 2.739 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.677 -2.798 2.129 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.275 -3.956 0.877 1.00 0.00 H new ATOM 152 N MET A 11 -1.428 -1.792 -0.161 1.00 0.00 N ATOM 153 CA MET A 11 -1.700 -0.742 -1.137 1.00 0.00 C ATOM 154 C MET A 11 -2.792 0.196 -0.633 1.00 0.00 C ATOM 155 O MET A 11 -3.957 -0.192 -0.526 1.00 0.00 O ATOM 156 CB MET A 11 -2.117 -1.356 -2.475 1.00 0.00 C ATOM 157 CG MET A 11 -1.024 -2.185 -3.129 1.00 0.00 C ATOM 158 SD MET A 11 -1.668 -3.342 -4.352 1.00 0.00 S ATOM 159 CE MET A 11 -2.156 -2.219 -5.659 1.00 0.00 C ATOM 0 H MET A 11 -2.227 -2.391 0.048 1.00 0.00 H new ATOM 0 HA MET A 11 -0.786 -0.165 -1.279 1.00 0.00 H new ATOM 0 HB2 MET A 11 -2.994 -1.984 -2.320 1.00 0.00 H new ATOM 0 HB3 MET A 11 -2.413 -0.558 -3.156 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.306 -1.519 -3.607 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.484 -2.738 -2.361 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.575 -2.787 -6.489 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.905 -1.524 -5.280 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.285 -1.661 -6.004 1.00 0.00 H new ATOM 169 N GLN A 12 -2.410 1.430 -0.325 1.00 0.00 N ATOM 170 CA GLN A 12 -3.357 2.422 0.169 1.00 0.00 C ATOM 171 C GLN A 12 -3.508 3.572 -0.821 1.00 0.00 C ATOM 172 O GLN A 12 -2.547 3.968 -1.480 1.00 0.00 O ATOM 173 CB GLN A 12 -2.904 2.959 1.527 1.00 0.00 C ATOM 174 CG GLN A 12 -3.452 2.169 2.706 1.00 0.00 C ATOM 175 CD GLN A 12 -2.377 1.797 3.709 1.00 0.00 C ATOM 176 OE1 GLN A 12 -1.883 0.670 3.717 1.00 0.00 O ATOM 177 NE2 GLN A 12 -2.012 2.745 4.564 1.00 0.00 N ATOM 0 H GLN A 12 -1.451 1.767 -0.409 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.326 1.936 0.283 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.815 2.949 1.568 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.217 3.999 1.620 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.222 2.756 3.206 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.931 1.261 2.339 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.448 3.666 4.521 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.295 2.552 5.264 1.00 0.00 H new ATOM 186 N MET A 13 -4.721 4.107 -0.919 1.00 0.00 N ATOM 187 CA MET A 13 -4.999 5.213 -1.828 1.00 0.00 C ATOM 188 C MET A 13 -4.560 6.540 -1.220 1.00 0.00 C ATOM 189 O MET A 13 -4.642 6.736 -0.007 1.00 0.00 O ATOM 190 CB MET A 13 -6.491 5.262 -2.165 1.00 0.00 C ATOM 191 CG MET A 13 -7.391 5.228 -0.940 1.00 0.00 C ATOM 192 SD MET A 13 -8.898 6.192 -1.161 1.00 0.00 S ATOM 193 CE MET A 13 -9.116 6.862 0.487 1.00 0.00 C ATOM 0 H MET A 13 -5.527 3.792 -0.380 1.00 0.00 H new ATOM 0 HA MET A 13 -4.432 5.048 -2.744 1.00 0.00 H new ATOM 0 HB2 MET A 13 -6.698 6.169 -2.733 1.00 0.00 H new ATOM 0 HB3 MET A 13 -6.737 4.419 -2.811 1.00 0.00 H new ATOM 0 HG2 MET A 13 -7.655 4.194 -0.716 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.842 5.611 -0.080 1.00 0.00 H new ATOM 0 HE1 MET A 13 -10.011 7.484 0.512 1.00 0.00 H new ATOM 0 HE2 MET A 13 -9.222 6.045 1.201 1.00 0.00 H new ATOM 0 HE3 MET A 13 -8.248 7.465 0.752 1.00 0.00 H new ATOM 203 N LEU A 14 -4.094 7.451 -2.069 1.00 0.00 N ATOM 204 CA LEU A 14 -3.642 8.760 -1.613 1.00 0.00 C ATOM 205 C LEU A 14 -4.665 9.839 -1.956 1.00 0.00 C ATOM 206 O LEU A 14 -5.719 9.552 -2.524 1.00 0.00 O ATOM 207 CB LEU A 14 -2.289 9.105 -2.240 1.00 0.00 C ATOM 208 CG LEU A 14 -2.123 8.682 -3.701 1.00 0.00 C ATOM 209 CD1 LEU A 14 -1.229 9.663 -4.442 1.00 0.00 C ATOM 210 CD2 LEU A 14 -1.558 7.272 -3.785 1.00 0.00 C ATOM 0 H LEU A 14 -4.020 7.306 -3.076 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.532 8.720 -0.529 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.138 10.182 -2.171 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.502 8.634 -1.650 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.104 8.688 -4.176 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.122 9.346 -5.479 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.675 10.657 -4.410 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.248 9.690 -3.968 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.446 6.987 -4.831 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.585 7.240 -3.294 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.237 6.578 -3.290 1.00 0.00 H new ATOM 222 N ARG A 15 -4.347 11.082 -1.603 1.00 0.00 N ATOM 223 CA ARG A 15 -5.237 12.204 -1.872 1.00 0.00 C ATOM 224 C ARG A 15 -5.487 12.359 -3.368 1.00 0.00 C ATOM 225 O ARG A 15 -6.585 12.722 -3.790 1.00 0.00 O ATOM 226 CB ARG A 15 -4.646 13.497 -1.306 1.00 0.00 C ATOM 227 CG ARG A 15 -4.429 13.461 0.198 1.00 0.00 C ATOM 228 CD ARG A 15 -3.018 13.019 0.549 1.00 0.00 C ATOM 229 NE ARG A 15 -2.351 13.970 1.434 1.00 0.00 N ATOM 230 CZ ARG A 15 -1.806 15.112 1.019 1.00 0.00 C ATOM 231 NH1 ARG A 15 -1.846 15.446 -0.265 1.00 0.00 N ATOM 232 NH2 ARG A 15 -1.220 15.922 1.890 1.00 0.00 N ATOM 0 H ARG A 15 -3.480 11.336 -1.130 1.00 0.00 H new ATOM 0 HA ARG A 15 -6.190 12.002 -1.384 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.694 13.697 -1.797 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.310 14.327 -1.549 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.616 14.450 0.617 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.148 12.780 0.654 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.053 12.041 1.029 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.436 12.905 -0.365 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.300 13.747 2.428 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.296 14.827 -0.939 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.427 16.322 -0.577 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.187 15.670 2.878 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.803 16.797 1.572 1.00 0.00 H new ATOM 246 N SER A 16 -4.461 12.081 -4.165 1.00 0.00 N ATOM 247 CA SER A 16 -4.569 12.188 -5.615 1.00 0.00 C ATOM 248 C SER A 16 -5.544 11.153 -6.168 1.00 0.00 C ATOM 249 O SER A 16 -6.194 11.382 -7.188 1.00 0.00 O ATOM 250 CB SER A 16 -3.197 12.010 -6.264 1.00 0.00 C ATOM 251 OG SER A 16 -2.551 13.259 -6.445 1.00 0.00 O ATOM 0 H SER A 16 -3.545 11.780 -3.831 1.00 0.00 H new ATOM 0 HA SER A 16 -4.950 13.181 -5.852 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.578 11.364 -5.641 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.309 11.512 -7.227 1.00 0.00 H new ATOM 0 HG SER A 16 -1.675 13.117 -6.860 1.00 0.00 H new ATOM 257 N GLY A 17 -5.640 10.014 -5.489 1.00 0.00 N ATOM 258 CA GLY A 17 -6.538 8.961 -5.929 1.00 0.00 C ATOM 259 C GLY A 17 -5.811 7.662 -6.211 1.00 0.00 C ATOM 260 O GLY A 17 -6.366 6.578 -6.028 1.00 0.00 O ATOM 0 H GLY A 17 -5.112 9.801 -4.642 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.296 8.791 -5.165 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.060 9.285 -6.829 1.00 0.00 H new ATOM 264 N GLN A 18 -4.564 7.769 -6.661 1.00 0.00 N ATOM 265 CA GLN A 18 -3.759 6.594 -6.969 1.00 0.00 C ATOM 266 C GLN A 18 -3.567 5.726 -5.730 1.00 0.00 C ATOM 267 O GLN A 18 -3.908 6.129 -4.619 1.00 0.00 O ATOM 268 CB GLN A 18 -2.399 7.014 -7.529 1.00 0.00 C ATOM 269 CG GLN A 18 -2.493 8.031 -8.656 1.00 0.00 C ATOM 270 CD GLN A 18 -1.475 9.147 -8.520 1.00 0.00 C ATOM 271 OE1 GLN A 18 -0.331 8.916 -8.130 1.00 0.00 O ATOM 272 NE2 GLN A 18 -1.888 10.367 -8.845 1.00 0.00 N ATOM 0 H GLN A 18 -4.090 8.658 -6.820 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.288 6.009 -7.721 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.797 7.432 -6.723 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.876 6.129 -7.892 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.347 7.525 -9.610 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -3.496 8.459 -8.672 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.846 10.513 -9.164 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.247 11.158 -8.776 1.00 0.00 H new ATOM 281 N CYS A 19 -3.019 4.532 -5.930 1.00 0.00 N ATOM 282 CA CYS A 19 -2.781 3.605 -4.829 1.00 0.00 C ATOM 283 C CYS A 19 -1.287 3.403 -4.598 1.00 0.00 C ATOM 284 O CYS A 19 -0.613 2.732 -5.381 1.00 0.00 O ATOM 285 CB CYS A 19 -3.452 2.259 -5.112 1.00 0.00 C ATOM 286 SG CYS A 19 -4.181 1.467 -3.643 1.00 0.00 S ATOM 0 H CYS A 19 -2.731 4.183 -6.844 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.214 4.036 -3.926 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.233 2.405 -5.858 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.716 1.583 -5.548 1.00 0.00 H new ATOM 291 N VAL A 20 -0.776 3.986 -3.519 1.00 0.00 N ATOM 292 CA VAL A 20 0.638 3.869 -3.185 1.00 0.00 C ATOM 293 C VAL A 20 0.879 2.723 -2.207 1.00 0.00 C ATOM 294 O VAL A 20 0.032 2.427 -1.363 1.00 0.00 O ATOM 295 CB VAL A 20 1.181 5.178 -2.577 1.00 0.00 C ATOM 296 CG1 VAL A 20 0.453 5.513 -1.283 1.00 0.00 C ATOM 297 CG2 VAL A 20 2.682 5.079 -2.341 1.00 0.00 C ATOM 0 H VAL A 20 -1.320 4.544 -2.861 1.00 0.00 H new ATOM 0 HA VAL A 20 1.169 3.664 -4.115 1.00 0.00 H new ATOM 0 HB VAL A 20 1.000 5.985 -3.287 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.852 6.440 -0.871 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.611 5.634 -1.485 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.597 4.705 -0.565 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.045 6.013 -1.912 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.889 4.259 -1.653 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.188 4.894 -3.289 1.00 0.00 H new ATOM 307 N ALA A 21 2.038 2.084 -2.324 1.00 0.00 N ATOM 308 CA ALA A 21 2.389 0.972 -1.451 1.00 0.00 C ATOM 309 C ALA A 21 3.091 1.465 -0.190 1.00 0.00 C ATOM 310 O ALA A 21 4.059 2.223 -0.262 1.00 0.00 O ATOM 311 CB ALA A 21 3.269 -0.022 -2.193 1.00 0.00 C ATOM 0 H ALA A 21 2.750 2.318 -3.016 1.00 0.00 H new ATOM 0 HA ALA A 21 1.468 0.472 -1.151 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.524 -0.848 -1.529 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.733 -0.406 -3.061 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.182 0.475 -2.522 1.00 0.00 H new