USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 98 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 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -166:sc= 0.744 (180deg=0.651) USER MOD Single : A 19 LYS NZ :NH3+ 173:sc= -1.69! (180deg=-1.78!) USER MOD ----------------------------------------------------------------- ATOM 123 N VAL A 9 2.790 1.703 0.812 1.00 0.00 N ATOM 124 CA VAL A 9 1.877 1.489 -0.300 1.00 0.00 C ATOM 125 C VAL A 9 0.957 0.318 0.006 1.00 0.00 C ATOM 126 O VAL A 9 -0.220 0.324 -0.356 1.00 0.00 O ATOM 127 CB VAL A 9 2.627 1.214 -1.615 1.00 0.00 C ATOM 128 CG1 VAL A 9 1.646 1.115 -2.776 1.00 0.00 C ATOM 129 CG2 VAL A 9 3.664 2.297 -1.871 1.00 0.00 C ATOM 0 HA VAL A 9 1.296 2.403 -0.427 1.00 0.00 H new ATOM 0 HB VAL A 9 3.147 0.260 -1.527 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.193 0.920 -3.699 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.945 0.301 -2.591 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.098 2.052 -2.870 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.186 2.088 -2.805 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.169 3.266 -1.941 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.382 2.315 -1.051 1.00 0.00 H new ATOM 139 N GLY A 10 1.500 -0.679 0.700 1.00 0.00 N ATOM 140 CA GLY A 10 0.713 -1.836 1.069 1.00 0.00 C ATOM 141 C GLY A 10 -0.416 -1.458 2.001 1.00 0.00 C ATOM 142 O GLY A 10 -1.457 -2.114 2.032 1.00 0.00 O ATOM 0 H GLY A 10 2.471 -0.703 1.012 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.306 -2.303 0.172 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.353 -2.575 1.551 1.00 0.00 H new ATOM 146 N SER A 11 -0.213 -0.378 2.751 1.00 0.00 N ATOM 147 CA SER A 11 -1.224 0.107 3.678 1.00 0.00 C ATOM 148 C SER A 11 -2.343 0.780 2.902 1.00 0.00 C ATOM 149 O SER A 11 -3.522 0.505 3.122 1.00 0.00 O ATOM 150 CB SER A 11 -0.612 1.085 4.682 1.00 0.00 C ATOM 151 OG SER A 11 0.213 0.409 5.615 1.00 0.00 O ATOM 0 H SER A 11 0.643 0.176 2.733 1.00 0.00 H new ATOM 0 HA SER A 11 -1.629 -0.739 4.233 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.027 1.836 4.152 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.406 1.613 5.210 1.00 0.00 H new ATOM 0 HG SER A 11 0.593 1.057 6.245 1.00 0.00 H new ATOM 157 N ALA A 12 -1.958 1.639 1.964 1.00 0.00 N ATOM 158 CA ALA A 12 -2.923 2.324 1.123 1.00 0.00 C ATOM 159 C ALA A 12 -3.530 1.351 0.122 1.00 0.00 C ATOM 160 O ALA A 12 -4.496 1.669 -0.572 1.00 0.00 O ATOM 161 CB ALA A 12 -2.270 3.496 0.405 1.00 0.00 C ATOM 0 H ALA A 12 -0.985 1.875 1.770 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.721 2.715 1.754 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.009 3.997 -0.220 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.879 4.200 1.139 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.454 3.131 -0.219 1.00 0.00 H new ATOM 167 N LEU A 13 -2.952 0.156 0.066 1.00 0.00 N ATOM 168 CA LEU A 13 -3.413 -0.889 -0.828 1.00 0.00 C ATOM 169 C LEU A 13 -4.718 -1.485 -0.315 1.00 0.00 C ATOM 170 O LEU A 13 -5.584 -1.875 -1.097 1.00 0.00 O ATOM 171 CB LEU A 13 -2.322 -1.963 -0.964 1.00 0.00 C ATOM 172 CG LEU A 13 -2.602 -3.295 -0.260 1.00 0.00 C ATOM 173 CD1 LEU A 13 -3.633 -4.106 -1.033 1.00 0.00 C ATOM 174 CD2 LEU A 13 -1.316 -4.092 -0.092 1.00 0.00 C ATOM 0 H LEU A 13 -2.152 -0.111 0.640 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.608 -0.468 -1.814 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.164 -2.161 -2.024 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.389 -1.557 -0.573 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.006 -3.079 0.729 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.817 -5.048 -0.516 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.563 -3.542 -1.101 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.258 -4.310 -2.036 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.535 -5.035 0.410 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.883 -4.294 -1.072 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.608 -3.518 0.506 1.00 0.00 H new ATOM 186 N GLY A 14 -4.863 -1.525 1.005 1.00 0.00 N ATOM 187 CA GLY A 14 -6.078 -2.045 1.595 1.00 0.00 C ATOM 188 C GLY A 14 -7.141 -0.975 1.633 1.00 0.00 C ATOM 189 O GLY A 14 -8.338 -1.265 1.636 1.00 0.00 O ATOM 0 H GLY A 14 -4.162 -1.207 1.674 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.433 -2.900 1.019 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.876 -2.403 2.605 1.00 0.00 H new ATOM 193 N GLY A 15 -6.687 0.275 1.642 1.00 0.00 N ATOM 194 CA GLY A 15 -7.594 1.395 1.656 1.00 0.00 C ATOM 195 C GLY A 15 -8.395 1.473 0.375 1.00 0.00 C ATOM 196 O GLY A 15 -9.617 1.609 0.406 1.00 0.00 O ATOM 0 H GLY A 15 -5.699 0.527 1.640 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.271 1.306 2.505 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.032 2.319 1.792 1.00 0.00 H new ATOM 200 N LEU A 16 -7.705 1.349 -0.756 1.00 0.00 N ATOM 201 CA LEU A 16 -8.359 1.370 -2.056 1.00 0.00 C ATOM 202 C LEU A 16 -9.031 0.027 -2.307 1.00 0.00 C ATOM 203 O LEU A 16 -9.889 -0.113 -3.179 1.00 0.00 O ATOM 204 CB LEU A 16 -7.336 1.649 -3.156 1.00 0.00 C ATOM 205 CG LEU A 16 -6.978 3.123 -3.352 1.00 0.00 C ATOM 206 CD1 LEU A 16 -6.530 3.744 -2.038 1.00 0.00 C ATOM 207 CD2 LEU A 16 -5.895 3.271 -4.410 1.00 0.00 C ATOM 0 H LEU A 16 -6.692 1.233 -0.796 1.00 0.00 H new ATOM 0 HA LEU A 16 -9.109 2.161 -2.065 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.424 1.097 -2.931 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.722 1.257 -4.097 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.868 3.651 -3.694 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.280 4.793 -2.198 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.336 3.671 -1.307 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.653 3.214 -1.666 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.652 4.326 -4.537 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.003 2.729 -4.096 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.253 2.865 -5.356 1.00 0.00 H new ATOM 219 N LEU A 17 -8.617 -0.955 -1.517 1.00 0.00 N ATOM 220 CA LEU A 17 -9.131 -2.303 -1.596 1.00 0.00 C ATOM 221 C LEU A 17 -10.514 -2.387 -0.980 1.00 0.00 C ATOM 222 O LEU A 17 -11.286 -3.300 -1.271 1.00 0.00 O ATOM 223 CB LEU A 17 -8.176 -3.259 -0.877 1.00 0.00 C ATOM 224 CG LEU A 17 -8.671 -4.697 -0.727 1.00 0.00 C ATOM 225 CD1 LEU A 17 -7.501 -5.668 -0.748 1.00 0.00 C ATOM 226 CD2 LEU A 17 -9.474 -4.855 0.556 1.00 0.00 C ATOM 0 H LEU A 17 -7.906 -0.829 -0.797 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.207 -2.588 -2.645 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.230 -3.274 -1.418 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.969 -2.859 0.116 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.323 -4.926 -1.570 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.872 -6.687 -0.640 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.967 -5.574 -1.694 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.824 -5.439 0.075 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.818 -5.885 0.645 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.846 -4.607 1.411 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.334 -4.186 0.531 1.00 0.00 H new ATOM 238 N LYS A 18 -10.810 -1.440 -0.103 1.00 0.00 N ATOM 239 CA LYS A 18 -12.082 -1.420 0.578 1.00 0.00 C ATOM 240 C LYS A 18 -13.236 -1.277 -0.415 1.00 0.00 C ATOM 241 O LYS A 18 -14.204 -2.034 -0.363 1.00 0.00 O ATOM 242 CB LYS A 18 -12.089 -0.316 1.657 1.00 0.00 C ATOM 243 CG LYS A 18 -13.011 0.868 1.386 1.00 0.00 C ATOM 244 CD LYS A 18 -12.275 2.192 1.497 1.00 0.00 C ATOM 245 CE LYS A 18 -12.034 2.801 0.126 1.00 0.00 C ATOM 246 NZ LYS A 18 -10.937 3.808 0.148 1.00 0.00 N ATOM 0 H LYS A 18 -10.182 -0.677 0.150 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.229 -2.374 1.085 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.375 -0.765 2.608 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.072 0.058 1.774 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.441 0.773 0.389 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.840 0.852 2.093 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.855 2.883 2.109 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.322 2.040 2.004 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.787 2.011 -0.583 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.951 3.272 -0.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.959 4.365 -0.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.064 4.442 0.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.021 3.322 0.227 1.00 0.00 H new ATOM 260 N LYS A 19 -13.126 -0.308 -1.322 1.00 0.00 N ATOM 261 CA LYS A 19 -14.164 -0.084 -2.318 1.00 0.00 C ATOM 262 C LYS A 19 -13.876 -0.857 -3.604 1.00 0.00 C ATOM 263 O LYS A 19 -14.716 -0.927 -4.501 1.00 0.00 O ATOM 264 CB LYS A 19 -14.312 1.421 -2.590 1.00 0.00 C ATOM 265 CG LYS A 19 -13.666 1.900 -3.879 1.00 0.00 C ATOM 266 CD LYS A 19 -12.194 1.545 -3.937 1.00 0.00 C ATOM 267 CE LYS A 19 -11.380 2.365 -2.962 1.00 0.00 C ATOM 268 NZ LYS A 19 -10.377 3.222 -3.653 1.00 0.00 N ATOM 0 H LYS A 19 -12.332 0.330 -1.385 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.109 -0.459 -1.925 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.373 1.669 -2.618 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.878 1.972 -1.756 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.181 1.455 -4.731 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.783 2.980 -3.964 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -12.067 0.485 -3.716 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.821 1.707 -4.948 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -12.047 2.993 -2.371 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.870 1.699 -2.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.924 3.853 -2.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.655 2.621 -4.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.851 3.792 -4.382 1.00 0.00 H new ATOM 282 N ILE A 20 -12.669 -1.413 -3.694 1.00 0.00 N ATOM 283 CA ILE A 20 -12.254 -2.155 -4.874 1.00 0.00 C ATOM 284 C ILE A 20 -13.288 -3.210 -5.268 1.00 0.00 C ATOM 285 O ILE A 20 -13.538 -3.369 -6.482 1.00 0.00 O ATOM 286 CB ILE A 20 -10.876 -2.824 -4.662 1.00 0.00 C ATOM 287 CG1 ILE A 20 -10.205 -3.102 -6.009 1.00 0.00 C ATOM 288 CG2 ILE A 20 -11.009 -4.108 -3.851 1.00 0.00 C ATOM 289 CD1 ILE A 20 -10.931 -4.131 -6.849 1.00 0.00 C ATOM 290 OXT ILE A 20 -13.839 -3.867 -4.360 1.00 0.00 O ATOM 0 H ILE A 20 -11.963 -1.361 -2.960 1.00 0.00 H new ATOM 0 HA ILE A 20 -12.171 -1.434 -5.687 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.247 -2.136 -4.097 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -10.137 -2.170 -6.570 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -9.185 -3.443 -5.833 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -10.025 -4.557 -3.717 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -11.439 -3.880 -2.876 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -11.658 -4.806 -4.379 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -10.397 -4.276 -7.788 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -10.976 -5.076 -6.308 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -11.943 -3.783 -7.056 1.00 0.00 H new