USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 96 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 Set 1.1: A 16 LYS NZ :NH3+ 173:sc= 0.181 (180deg=-0.0676) USER MOD Set 1.2: A 17 THR OG1 : rot -160:sc= 0.756 USER MOD Single : A 20 SER OG : rot 103:sc= 1.04 USER MOD Single : A 24 SER OG : rot 102:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 194 N PRO A 13 -6.870 6.094 2.973 1.00 0.23 N ATOM 195 CA PRO A 13 -7.434 6.120 1.593 1.00 0.25 C ATOM 196 C PRO A 13 -6.341 5.980 0.508 1.00 0.25 C ATOM 197 O PRO A 13 -6.508 6.453 -0.600 1.00 0.31 O ATOM 198 CB PRO A 13 -8.084 7.498 1.507 1.00 0.27 C ATOM 199 CG PRO A 13 -7.346 8.353 2.491 1.00 0.25 C ATOM 200 CD PRO A 13 -6.714 7.445 3.518 1.00 0.23 C ATOM 0 HA PRO A 13 -8.121 5.292 1.418 1.00 0.25 H new ATOM 0 HB2 PRO A 13 -8.008 7.905 0.499 1.00 0.27 H new ATOM 0 HB3 PRO A 13 -9.145 7.447 1.750 1.00 0.27 H new ATOM 0 HG2 PRO A 13 -6.583 8.944 1.985 1.00 0.25 H new ATOM 0 HG3 PRO A 13 -8.027 9.055 2.971 1.00 0.25 H new ATOM 0 HD2 PRO A 13 -5.663 7.691 3.670 1.00 0.23 H new ATOM 0 HD3 PRO A 13 -7.206 7.540 4.486 1.00 0.23 H new ATOM 208 N LEU A 14 -5.227 5.350 0.802 1.00 0.22 N ATOM 209 CA LEU A 14 -4.143 5.219 -0.229 1.00 0.23 C ATOM 210 C LEU A 14 -3.202 4.052 0.098 1.00 0.22 C ATOM 211 O LEU A 14 -3.042 3.130 -0.681 1.00 0.26 O ATOM 212 CB LEU A 14 -3.385 6.549 -0.127 1.00 0.22 C ATOM 213 CG LEU A 14 -2.885 7.020 -1.491 1.00 0.29 C ATOM 214 CD1 LEU A 14 -1.745 6.121 -1.969 1.00 0.39 C ATOM 215 CD2 LEU A 14 -4.026 6.983 -2.511 1.00 0.41 C ATOM 0 H LEU A 14 -5.021 4.923 1.705 1.00 0.22 H new ATOM 0 HA LEU A 14 -4.540 5.020 -1.224 1.00 0.23 H new ATOM 0 HB2 LEU A 14 -4.038 7.308 0.303 1.00 0.22 H new ATOM 0 HB3 LEU A 14 -2.539 6.435 0.551 1.00 0.22 H new ATOM 0 HG LEU A 14 -2.522 8.043 -1.396 1.00 0.29 H new ATOM 0 HD11 LEU A 14 -1.395 6.464 -2.942 1.00 0.39 H new ATOM 0 HD12 LEU A 14 -0.924 6.162 -1.253 1.00 0.39 H new ATOM 0 HD13 LEU A 14 -2.102 5.095 -2.053 1.00 0.39 H new ATOM 0 HD21 LEU A 14 -3.659 7.321 -3.480 1.00 0.41 H new ATOM 0 HD22 LEU A 14 -4.401 5.964 -2.600 1.00 0.41 H new ATOM 0 HD23 LEU A 14 -4.832 7.638 -2.180 1.00 0.41 H new ATOM 227 N PHE A 15 -2.574 4.090 1.244 1.00 0.20 N ATOM 228 CA PHE A 15 -1.626 2.991 1.623 1.00 0.21 C ATOM 229 C PHE A 15 -2.350 1.655 1.722 1.00 0.22 C ATOM 230 O PHE A 15 -1.884 0.669 1.204 1.00 0.24 O ATOM 231 CB PHE A 15 -1.083 3.374 2.983 1.00 0.21 C ATOM 232 CG PHE A 15 0.359 3.805 2.858 1.00 0.32 C ATOM 233 CD1 PHE A 15 0.670 5.065 2.336 1.00 0.51 C ATOM 234 CD2 PHE A 15 1.385 2.943 3.262 1.00 0.53 C ATOM 235 CE1 PHE A 15 2.006 5.465 2.218 1.00 0.62 C ATOM 236 CE2 PHE A 15 2.723 3.342 3.145 1.00 0.64 C ATOM 237 CZ PHE A 15 3.033 4.603 2.623 1.00 0.61 C ATOM 0 H PHE A 15 -2.674 4.833 1.936 1.00 0.20 H new ATOM 0 HA PHE A 15 -0.840 2.877 0.877 1.00 0.21 H new ATOM 0 HB2 PHE A 15 -1.678 4.183 3.407 1.00 0.21 H new ATOM 0 HB3 PHE A 15 -1.161 2.529 3.667 1.00 0.21 H new ATOM 0 HD1 PHE A 15 -0.122 5.730 2.024 1.00 0.51 H new ATOM 0 HD2 PHE A 15 1.145 1.970 3.664 1.00 0.53 H new ATOM 0 HE1 PHE A 15 2.245 6.438 1.815 1.00 0.62 H new ATOM 0 HE2 PHE A 15 3.515 2.677 3.457 1.00 0.64 H new ATOM 0 HZ PHE A 15 4.064 4.911 2.532 1.00 0.61 H new ATOM 247 N LYS A 16 -3.487 1.610 2.375 1.00 0.21 N ATOM 248 CA LYS A 16 -4.239 0.314 2.484 1.00 0.22 C ATOM 249 C LYS A 16 -4.412 -0.322 1.095 1.00 0.23 C ATOM 250 O LYS A 16 -4.632 -1.509 0.967 1.00 0.25 O ATOM 251 CB LYS A 16 -5.593 0.682 3.103 1.00 0.24 C ATOM 252 CG LYS A 16 -6.684 0.800 2.023 1.00 0.25 C ATOM 253 CD LYS A 16 -6.338 1.946 1.068 1.00 0.24 C ATOM 254 CE LYS A 16 -7.612 2.630 0.574 1.00 0.27 C ATOM 255 NZ LYS A 16 -7.287 3.066 -0.821 1.00 0.28 N ATOM 0 H LYS A 16 -3.926 2.407 2.835 1.00 0.21 H new ATOM 0 HA LYS A 16 -3.712 -0.420 3.094 1.00 0.22 H new ATOM 0 HB2 LYS A 16 -5.880 -0.075 3.833 1.00 0.24 H new ATOM 0 HB3 LYS A 16 -5.506 1.626 3.641 1.00 0.24 H new ATOM 0 HG2 LYS A 16 -6.766 -0.136 1.470 1.00 0.25 H new ATOM 0 HG3 LYS A 16 -7.653 0.981 2.488 1.00 0.25 H new ATOM 0 HD2 LYS A 16 -5.702 2.671 1.575 1.00 0.24 H new ATOM 0 HD3 LYS A 16 -5.771 1.563 0.220 1.00 0.24 H new ATOM 0 HE2 LYS A 16 -8.461 1.946 0.588 1.00 0.27 H new ATOM 0 HE3 LYS A 16 -7.876 3.479 1.204 1.00 0.27 H new ATOM 0 HZ1 LYS A 16 -8.144 3.439 -1.277 1.00 0.28 H new ATOM 0 HZ2 LYS A 16 -6.559 3.808 -0.792 1.00 0.28 H new ATOM 0 HZ3 LYS A 16 -6.932 2.254 -1.365 1.00 0.28 H new ATOM 269 N THR A 17 -4.287 0.464 0.057 1.00 0.22 N ATOM 270 CA THR A 17 -4.409 -0.071 -1.317 1.00 0.24 C ATOM 271 C THR A 17 -3.047 -0.617 -1.687 1.00 0.24 C ATOM 272 O THR A 17 -2.917 -1.736 -2.142 1.00 0.26 O ATOM 273 CB THR A 17 -4.794 1.122 -2.188 1.00 0.25 C ATOM 274 OG1 THR A 17 -6.207 1.320 -2.117 1.00 0.27 O ATOM 275 CG2 THR A 17 -4.368 0.845 -3.624 1.00 0.29 C ATOM 0 H THR A 17 -4.103 1.466 0.112 1.00 0.22 H new ATOM 0 HA THR A 17 -5.149 -0.863 -1.432 1.00 0.24 H new ATOM 0 HB THR A 17 -4.294 2.024 -1.835 1.00 0.25 H new ATOM 0 HG1 THR A 17 -6.502 1.850 -2.886 1.00 0.27 H new ATOM 0 HG21 THR A 17 -4.639 1.692 -4.254 1.00 0.29 H new ATOM 0 HG22 THR A 17 -3.289 0.696 -3.661 1.00 0.29 H new ATOM 0 HG23 THR A 17 -4.871 -0.052 -3.986 1.00 0.29 H new ATOM 283 N LEU A 18 -2.017 0.139 -1.395 1.00 0.24 N ATOM 284 CA LEU A 18 -0.650 -0.373 -1.626 1.00 0.25 C ATOM 285 C LEU A 18 -0.483 -1.565 -0.687 1.00 0.25 C ATOM 286 O LEU A 18 0.207 -2.526 -0.977 1.00 0.26 O ATOM 287 CB LEU A 18 0.293 0.773 -1.228 1.00 0.27 C ATOM 288 CG LEU A 18 1.744 0.380 -1.538 1.00 0.31 C ATOM 289 CD1 LEU A 18 2.268 -0.546 -0.440 1.00 0.34 C ATOM 290 CD2 LEU A 18 1.809 -0.350 -2.885 1.00 0.37 C ATOM 0 H LEU A 18 -2.073 1.082 -1.009 1.00 0.24 H new ATOM 0 HA LEU A 18 -0.449 -0.683 -2.652 1.00 0.25 H new ATOM 0 HB2 LEU A 18 0.028 1.680 -1.771 1.00 0.27 H new ATOM 0 HB3 LEU A 18 0.185 0.994 -0.166 1.00 0.27 H new ATOM 0 HG LEU A 18 2.355 1.281 -1.584 1.00 0.31 H new ATOM 0 HD11 LEU A 18 3.298 -0.825 -0.660 1.00 0.34 H new ATOM 0 HD12 LEU A 18 2.229 -0.031 0.520 1.00 0.34 H new ATOM 0 HD13 LEU A 18 1.651 -1.443 -0.396 1.00 0.34 H new ATOM 0 HD21 LEU A 18 2.841 -0.626 -3.100 1.00 0.37 H new ATOM 0 HD22 LEU A 18 1.194 -1.249 -2.842 1.00 0.37 H new ATOM 0 HD23 LEU A 18 1.438 0.306 -3.673 1.00 0.37 H new ATOM 302 N LEU A 19 -1.172 -1.515 0.432 1.00 0.24 N ATOM 303 CA LEU A 19 -1.118 -2.641 1.393 1.00 0.24 C ATOM 304 C LEU A 19 -1.947 -3.779 0.824 1.00 0.25 C ATOM 305 O LEU A 19 -1.510 -4.906 0.789 1.00 0.26 O ATOM 306 CB LEU A 19 -1.724 -2.120 2.690 1.00 0.26 C ATOM 307 CG LEU A 19 -0.623 -1.879 3.731 1.00 0.31 C ATOM 308 CD1 LEU A 19 0.131 -3.183 4.003 1.00 0.40 C ATOM 309 CD2 LEU A 19 0.356 -0.824 3.213 1.00 0.34 C ATOM 0 H LEU A 19 -1.768 -0.736 0.712 1.00 0.24 H new ATOM 0 HA LEU A 19 -0.106 -3.005 1.571 1.00 0.24 H new ATOM 0 HB2 LEU A 19 -2.264 -1.193 2.500 1.00 0.26 H new ATOM 0 HB3 LEU A 19 -2.448 -2.838 3.076 1.00 0.26 H new ATOM 0 HG LEU A 19 -1.080 -1.527 4.656 1.00 0.31 H new ATOM 0 HD11 LEU A 19 0.911 -3.005 4.743 1.00 0.40 H new ATOM 0 HD12 LEU A 19 -0.564 -3.933 4.382 1.00 0.40 H new ATOM 0 HD13 LEU A 19 0.583 -3.542 3.078 1.00 0.40 H new ATOM 0 HD21 LEU A 19 1.136 -0.656 3.955 1.00 0.34 H new ATOM 0 HD22 LEU A 19 0.808 -1.172 2.284 1.00 0.34 H new ATOM 0 HD23 LEU A 19 -0.178 0.109 3.030 1.00 0.34 H new ATOM 321 N SER A 20 -3.123 -3.483 0.314 1.00 0.25 N ATOM 322 CA SER A 20 -3.929 -4.565 -0.321 1.00 0.27 C ATOM 323 C SER A 20 -3.091 -5.110 -1.477 1.00 0.27 C ATOM 324 O SER A 20 -3.083 -6.298 -1.766 1.00 0.28 O ATOM 325 CB SER A 20 -5.204 -3.894 -0.834 1.00 0.29 C ATOM 326 OG SER A 20 -5.954 -3.401 0.271 1.00 0.30 O ATOM 0 H SER A 20 -3.548 -2.556 0.312 1.00 0.25 H new ATOM 0 HA SER A 20 -4.187 -5.382 0.353 1.00 0.27 H new ATOM 0 HB2 SER A 20 -4.952 -3.077 -1.510 1.00 0.29 H new ATOM 0 HB3 SER A 20 -5.800 -4.607 -1.404 1.00 0.29 H new ATOM 0 HG SER A 20 -5.841 -2.430 0.336 1.00 0.30 H new ATOM 332 N ALA A 21 -2.336 -4.234 -2.106 1.00 0.26 N ATOM 333 CA ALA A 21 -1.446 -4.662 -3.205 1.00 0.27 C ATOM 334 C ALA A 21 -0.355 -5.556 -2.640 1.00 0.26 C ATOM 335 O ALA A 21 -0.079 -6.626 -3.143 1.00 0.28 O ATOM 336 CB ALA A 21 -0.850 -3.371 -3.756 1.00 0.28 C ATOM 0 H ALA A 21 -2.308 -3.237 -1.893 1.00 0.26 H new ATOM 0 HA ALA A 21 -1.966 -5.225 -3.980 1.00 0.27 H new ATOM 0 HB1 ALA A 21 -0.175 -3.604 -4.579 1.00 0.28 H new ATOM 0 HB2 ALA A 21 -1.651 -2.725 -4.116 1.00 0.28 H new ATOM 0 HB3 ALA A 21 -0.298 -2.860 -2.968 1.00 0.28 H new ATOM 342 N VAL A 22 0.241 -5.125 -1.570 1.00 0.25 N ATOM 343 CA VAL A 22 1.303 -5.935 -0.921 1.00 0.26 C ATOM 344 C VAL A 22 0.683 -7.185 -0.313 1.00 0.25 C ATOM 345 O VAL A 22 1.213 -8.271 -0.420 1.00 0.26 O ATOM 346 CB VAL A 22 1.852 -5.002 0.140 1.00 0.28 C ATOM 347 CG1 VAL A 22 1.536 -5.533 1.544 1.00 0.31 C ATOM 348 CG2 VAL A 22 3.356 -4.892 -0.048 1.00 0.34 C ATOM 0 H VAL A 22 0.036 -4.237 -1.112 1.00 0.25 H new ATOM 0 HA VAL A 22 2.082 -6.283 -1.600 1.00 0.26 H new ATOM 0 HB VAL A 22 1.387 -4.021 0.039 1.00 0.28 H new ATOM 0 HG11 VAL A 22 1.939 -4.849 2.291 1.00 0.31 H new ATOM 0 HG12 VAL A 22 0.456 -5.612 1.669 1.00 0.31 H new ATOM 0 HG13 VAL A 22 1.988 -6.516 1.671 1.00 0.31 H new ATOM 0 HG21 VAL A 22 3.769 -4.224 0.708 1.00 0.34 H new ATOM 0 HG22 VAL A 22 3.808 -5.878 0.053 1.00 0.34 H new ATOM 0 HG23 VAL A 22 3.571 -4.495 -1.040 1.00 0.34 H new ATOM 358 N GLY A 23 -0.465 -7.037 0.289 1.00 0.25 N ATOM 359 CA GLY A 23 -1.167 -8.214 0.873 1.00 0.26 C ATOM 360 C GLY A 23 -1.373 -9.231 -0.247 1.00 0.24 C ATOM 361 O GLY A 23 -1.498 -10.402 -0.019 1.00 0.26 O ATOM 0 H GLY A 23 -0.949 -6.146 0.402 1.00 0.25 H new ATOM 0 HA2 GLY A 23 -0.579 -8.648 1.681 1.00 0.26 H new ATOM 0 HA3 GLY A 23 -2.124 -7.916 1.300 1.00 0.26 H new ATOM 365 N SER A 24 -1.360 -8.779 -1.466 1.00 0.24 N ATOM 366 CA SER A 24 -1.514 -9.713 -2.619 1.00 0.24 C ATOM 367 C SER A 24 -0.131 -10.013 -3.211 1.00 0.22 C ATOM 368 O SER A 24 0.111 -11.063 -3.761 1.00 0.20 O ATOM 369 CB SER A 24 -2.381 -8.958 -3.632 1.00 0.29 C ATOM 370 OG SER A 24 -3.568 -8.493 -2.992 1.00 0.32 O ATOM 0 H SER A 24 -1.249 -7.797 -1.718 1.00 0.24 H new ATOM 0 HA SER A 24 -1.966 -10.664 -2.337 1.00 0.24 H new ATOM 0 HB2 SER A 24 -1.825 -8.117 -4.046 1.00 0.29 H new ATOM 0 HB3 SER A 24 -2.637 -9.612 -4.466 1.00 0.29 H new ATOM 0 HG SER A 24 -3.477 -7.539 -2.787 1.00 0.32 H new