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+ 170:sc= 0.22 (180deg=-0.0261) USER MOD Set 1.2: A 17 THR OG1 : rot -163:sc= 0.651 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 101:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 194 N PRO A 13 -6.972 6.082 3.021 1.00 0.28 N ATOM 195 CA PRO A 13 -7.544 6.111 1.642 1.00 0.31 C ATOM 196 C PRO A 13 -6.461 5.969 0.545 1.00 0.31 C ATOM 197 O PRO A 13 -6.657 6.410 -0.572 1.00 0.38 O ATOM 198 CB PRO A 13 -8.191 7.490 1.562 1.00 0.34 C ATOM 199 CG PRO A 13 -7.442 8.342 2.540 1.00 0.33 C ATOM 200 CD PRO A 13 -6.815 7.434 3.569 1.00 0.28 C ATOM 0 HA PRO A 13 -8.232 5.283 1.472 1.00 0.31 H new ATOM 0 HB2 PRO A 13 -8.122 7.898 0.553 1.00 0.34 H new ATOM 0 HB3 PRO A 13 -9.250 7.442 1.815 1.00 0.34 H new ATOM 0 HG2 PRO A 13 -6.675 8.924 2.029 1.00 0.33 H new ATOM 0 HG3 PRO A 13 -8.115 9.053 3.019 1.00 0.33 H new ATOM 0 HD2 PRO A 13 -5.764 7.678 3.724 1.00 0.28 H new ATOM 0 HD3 PRO A 13 -7.311 7.529 4.535 1.00 0.28 H new ATOM 208 N LEU A 14 -5.329 5.376 0.838 1.00 0.30 N ATOM 209 CA LEU A 14 -4.255 5.250 -0.206 1.00 0.31 C ATOM 210 C LEU A 14 -3.296 4.098 0.122 1.00 0.30 C ATOM 211 O LEU A 14 -3.138 3.165 -0.645 1.00 0.34 O ATOM 212 CB LEU A 14 -3.511 6.587 -0.120 1.00 0.32 C ATOM 213 CG LEU A 14 -3.038 7.057 -1.493 1.00 0.42 C ATOM 214 CD1 LEU A 14 -1.984 6.093 -2.041 1.00 0.55 C ATOM 215 CD2 LEU A 14 -4.222 7.119 -2.460 1.00 0.55 C ATOM 0 H LEU A 14 -5.100 4.975 1.748 1.00 0.30 H new ATOM 0 HA LEU A 14 -4.661 5.039 -1.195 1.00 0.31 H new ATOM 0 HB2 LEU A 14 -4.166 7.341 0.317 1.00 0.32 H new ATOM 0 HB3 LEU A 14 -2.654 6.485 0.545 1.00 0.32 H new ATOM 0 HG LEU A 14 -2.601 8.050 -1.393 1.00 0.42 H new ATOM 0 HD11 LEU A 14 -1.652 6.436 -3.021 1.00 0.55 H new ATOM 0 HD12 LEU A 14 -1.133 6.059 -1.361 1.00 0.55 H new ATOM 0 HD13 LEU A 14 -2.415 5.096 -2.132 1.00 0.55 H new ATOM 0 HD21 LEU A 14 -3.876 7.455 -3.437 1.00 0.55 H new ATOM 0 HD22 LEU A 14 -4.668 6.129 -2.554 1.00 0.55 H new ATOM 0 HD23 LEU A 14 -4.967 7.817 -2.079 1.00 0.55 H new ATOM 227 N PHE A 15 -2.649 4.165 1.255 1.00 0.29 N ATOM 228 CA PHE A 15 -1.683 3.085 1.639 1.00 0.30 C ATOM 229 C PHE A 15 -2.384 1.738 1.738 1.00 0.29 C ATOM 230 O PHE A 15 -1.904 0.759 1.220 1.00 0.31 O ATOM 231 CB PHE A 15 -1.154 3.483 2.999 1.00 0.30 C ATOM 232 CG PHE A 15 0.235 4.060 2.863 1.00 0.45 C ATOM 233 CD1 PHE A 15 0.420 5.305 2.250 1.00 0.60 C ATOM 234 CD2 PHE A 15 1.338 3.350 3.350 1.00 0.75 C ATOM 235 CE1 PHE A 15 1.708 5.838 2.123 1.00 0.77 C ATOM 236 CE2 PHE A 15 2.627 3.884 3.223 1.00 0.93 C ATOM 237 CZ PHE A 15 2.811 5.129 2.610 1.00 0.87 C ATOM 0 H PHE A 15 -2.745 4.920 1.934 1.00 0.29 H new ATOM 0 HA PHE A 15 -0.891 2.982 0.897 1.00 0.30 H new ATOM 0 HB2 PHE A 15 -1.818 4.216 3.457 1.00 0.30 H new ATOM 0 HB3 PHE A 15 -1.134 2.616 3.659 1.00 0.30 H new ATOM 0 HD1 PHE A 15 -0.431 5.854 1.875 1.00 0.60 H new ATOM 0 HD2 PHE A 15 1.196 2.390 3.824 1.00 0.75 H new ATOM 0 HE1 PHE A 15 1.850 6.798 1.648 1.00 0.77 H new ATOM 0 HE2 PHE A 15 3.478 3.335 3.598 1.00 0.93 H new ATOM 0 HZ PHE A 15 3.804 5.542 2.513 1.00 0.87 H new ATOM 247 N LYS A 16 -3.519 1.678 2.394 1.00 0.27 N ATOM 248 CA LYS A 16 -4.256 0.374 2.509 1.00 0.28 C ATOM 249 C LYS A 16 -4.410 -0.279 1.125 1.00 0.28 C ATOM 250 O LYS A 16 -4.587 -1.475 1.008 1.00 0.30 O ATOM 251 CB LYS A 16 -5.620 0.735 3.117 1.00 0.29 C ATOM 252 CG LYS A 16 -6.707 0.823 2.032 1.00 0.31 C ATOM 253 CD LYS A 16 -6.371 1.960 1.061 1.00 0.32 C ATOM 254 CE LYS A 16 -7.649 2.650 0.584 1.00 0.35 C ATOM 255 NZ LYS A 16 -7.347 3.066 -0.824 1.00 0.37 N ATOM 0 H LYS A 16 -3.967 2.471 2.854 1.00 0.27 H new ATOM 0 HA LYS A 16 -3.726 -0.349 3.128 1.00 0.28 H new ATOM 0 HB2 LYS A 16 -5.901 -0.014 3.857 1.00 0.29 H new ATOM 0 HB3 LYS A 16 -5.547 1.688 3.640 1.00 0.29 H new ATOM 0 HG2 LYS A 16 -6.774 -0.122 1.493 1.00 0.31 H new ATOM 0 HG3 LYS A 16 -7.680 0.998 2.491 1.00 0.31 H new ATOM 0 HD2 LYS A 16 -5.720 2.684 1.551 1.00 0.32 H new ATOM 0 HD3 LYS A 16 -5.822 1.566 0.206 1.00 0.32 H new ATOM 0 HE2 LYS A 16 -8.503 1.974 0.624 1.00 0.35 H new ATOM 0 HE3 LYS A 16 -7.893 3.510 1.208 1.00 0.35 H new ATOM 0 HZ1 LYS A 16 -8.220 3.394 -1.284 1.00 0.37 H new ATOM 0 HZ2 LYS A 16 -6.649 3.837 -0.816 1.00 0.37 H new ATOM 0 HZ3 LYS A 16 -6.962 2.256 -1.350 1.00 0.37 H new ATOM 269 N THR A 17 -4.313 0.500 0.080 1.00 0.30 N ATOM 270 CA THR A 17 -4.418 -0.054 -1.289 1.00 0.32 C ATOM 271 C THR A 17 -3.050 -0.591 -1.640 1.00 0.32 C ATOM 272 O THR A 17 -2.906 -1.713 -2.084 1.00 0.33 O ATOM 273 CB THR A 17 -4.807 1.126 -2.175 1.00 0.35 C ATOM 274 OG1 THR A 17 -6.220 1.321 -2.106 1.00 0.38 O ATOM 275 CG2 THR A 17 -4.381 0.829 -3.608 1.00 0.41 C ATOM 0 H THR A 17 -4.164 1.508 0.124 1.00 0.30 H new ATOM 0 HA THR A 17 -5.148 -0.855 -1.402 1.00 0.32 H new ATOM 0 HB THR A 17 -4.310 2.034 -1.835 1.00 0.35 H new ATOM 0 HG1 THR A 17 -6.510 1.881 -2.856 1.00 0.38 H new ATOM 0 HG21 THR A 17 -4.655 1.666 -4.250 1.00 0.41 H new ATOM 0 HG22 THR A 17 -3.302 0.682 -3.644 1.00 0.41 H new ATOM 0 HG23 THR A 17 -4.882 -0.074 -3.957 1.00 0.41 H new ATOM 283 N LEU A 18 -2.031 0.175 -1.342 1.00 0.34 N ATOM 284 CA LEU A 18 -0.661 -0.330 -1.553 1.00 0.36 C ATOM 285 C LEU A 18 -0.501 -1.520 -0.610 1.00 0.33 C ATOM 286 O LEU A 18 0.199 -2.475 -0.890 1.00 0.34 O ATOM 287 CB LEU A 18 0.276 0.817 -1.150 1.00 0.39 C ATOM 288 CG LEU A 18 1.728 0.430 -1.460 1.00 0.46 C ATOM 289 CD1 LEU A 18 2.255 -0.492 -0.359 1.00 0.49 C ATOM 290 CD2 LEU A 18 1.798 -0.303 -2.805 1.00 0.51 C ATOM 0 H LEU A 18 -2.098 1.120 -0.965 1.00 0.34 H new ATOM 0 HA LEU A 18 -0.448 -0.640 -2.576 1.00 0.36 H new ATOM 0 HB2 LEU A 18 0.008 1.725 -1.690 1.00 0.39 H new ATOM 0 HB3 LEU A 18 0.166 1.033 -0.087 1.00 0.39 H new ATOM 0 HG LEU A 18 2.335 1.334 -1.509 1.00 0.46 H new ATOM 0 HD11 LEU A 18 3.287 -0.768 -0.578 1.00 0.49 H new ATOM 0 HD12 LEU A 18 2.213 0.025 0.600 1.00 0.49 H new ATOM 0 HD13 LEU A 18 1.641 -1.391 -0.313 1.00 0.49 H new ATOM 0 HD21 LEU A 18 2.832 -0.574 -3.018 1.00 0.51 H new ATOM 0 HD22 LEU A 18 1.188 -1.205 -2.760 1.00 0.51 H new ATOM 0 HD23 LEU A 18 1.424 0.349 -3.595 1.00 0.51 H new ATOM 302 N LEU A 19 -1.210 -1.477 0.499 1.00 0.30 N ATOM 303 CA LEU A 19 -1.156 -2.609 1.457 1.00 0.29 C ATOM 304 C LEU A 19 -1.948 -3.763 0.864 1.00 0.27 C ATOM 305 O LEU A 19 -1.478 -4.881 0.818 1.00 0.27 O ATOM 306 CB LEU A 19 -1.802 -2.113 2.744 1.00 0.29 C ATOM 307 CG LEU A 19 -0.901 -1.076 3.422 1.00 0.32 C ATOM 308 CD1 LEU A 19 -1.648 -0.435 4.591 1.00 0.36 C ATOM 309 CD2 LEU A 19 0.360 -1.760 3.952 1.00 0.45 C ATOM 0 H LEU A 19 -1.818 -0.705 0.772 1.00 0.30 H new ATOM 0 HA LEU A 19 -0.140 -2.950 1.654 1.00 0.29 H new ATOM 0 HB2 LEU A 19 -2.775 -1.673 2.525 1.00 0.29 H new ATOM 0 HB3 LEU A 19 -1.976 -2.951 3.419 1.00 0.29 H new ATOM 0 HG LEU A 19 -0.627 -0.311 2.696 1.00 0.32 H new ATOM 0 HD11 LEU A 19 -1.006 0.303 5.073 1.00 0.36 H new ATOM 0 HD12 LEU A 19 -2.550 0.054 4.222 1.00 0.36 H new ATOM 0 HD13 LEU A 19 -1.922 -1.204 5.313 1.00 0.36 H new ATOM 0 HD21 LEU A 19 1.000 -1.021 4.434 1.00 0.45 H new ATOM 0 HD22 LEU A 19 0.082 -2.526 4.676 1.00 0.45 H new ATOM 0 HD23 LEU A 19 0.899 -2.222 3.124 1.00 0.45 H new ATOM 321 N SER A 20 -3.131 -3.496 0.347 1.00 0.27 N ATOM 322 CA SER A 20 -3.899 -4.593 -0.307 1.00 0.27 C ATOM 323 C SER A 20 -3.031 -5.119 -1.451 1.00 0.27 C ATOM 324 O SER A 20 -2.986 -6.309 -1.736 1.00 0.25 O ATOM 325 CB SER A 20 -5.181 -3.946 -0.840 1.00 0.30 C ATOM 326 OG SER A 20 -5.793 -4.814 -1.789 1.00 0.42 O ATOM 0 H SER A 20 -3.584 -2.582 0.352 1.00 0.27 H new ATOM 0 HA SER A 20 -4.148 -5.419 0.359 1.00 0.27 H new ATOM 0 HB2 SER A 20 -5.869 -3.746 -0.018 1.00 0.30 H new ATOM 0 HB3 SER A 20 -4.951 -2.987 -1.304 1.00 0.30 H new ATOM 0 HG SER A 20 -6.614 -4.401 -2.129 1.00 0.42 H new ATOM 332 N ALA A 21 -2.295 -4.226 -2.078 1.00 0.30 N ATOM 333 CA ALA A 21 -1.387 -4.640 -3.169 1.00 0.32 C ATOM 334 C ALA A 21 -0.275 -5.505 -2.601 1.00 0.30 C ATOM 335 O ALA A 21 0.044 -6.559 -3.116 1.00 0.30 O ATOM 336 CB ALA A 21 -0.819 -3.339 -3.722 1.00 0.39 C ATOM 0 H ALA A 21 -2.293 -3.227 -1.871 1.00 0.30 H new ATOM 0 HA ALA A 21 -1.892 -5.221 -3.940 1.00 0.32 H new ATOM 0 HB1 ALA A 21 -0.132 -3.560 -4.539 1.00 0.39 H new ATOM 0 HB2 ALA A 21 -1.633 -2.714 -4.091 1.00 0.39 H new ATOM 0 HB3 ALA A 21 -0.285 -2.810 -2.932 1.00 0.39 H new ATOM 342 N VAL A 22 0.297 -5.067 -1.522 1.00 0.30 N ATOM 343 CA VAL A 22 1.382 -5.844 -0.873 1.00 0.31 C ATOM 344 C VAL A 22 0.810 -7.121 -0.272 1.00 0.26 C ATOM 345 O VAL A 22 1.387 -8.183 -0.379 1.00 0.26 O ATOM 346 CB VAL A 22 1.895 -4.895 0.191 1.00 0.36 C ATOM 347 CG1 VAL A 22 1.518 -5.392 1.593 1.00 0.37 C ATOM 348 CG2 VAL A 22 3.409 -4.801 0.063 1.00 0.43 C ATOM 0 H VAL A 22 0.057 -4.193 -1.055 1.00 0.30 H new ATOM 0 HA VAL A 22 2.172 -6.164 -1.552 1.00 0.31 H new ATOM 0 HB VAL A 22 1.442 -3.914 0.050 1.00 0.36 H new ATOM 0 HG11 VAL A 22 1.897 -4.695 2.340 1.00 0.37 H new ATOM 0 HG12 VAL A 22 0.433 -5.459 1.676 1.00 0.37 H new ATOM 0 HG13 VAL A 22 1.956 -6.376 1.760 1.00 0.37 H new ATOM 0 HG21 VAL A 22 3.797 -4.121 0.822 1.00 0.43 H new ATOM 0 HG22 VAL A 22 3.848 -5.789 0.202 1.00 0.43 H new ATOM 0 HG23 VAL A 22 3.668 -4.425 -0.927 1.00 0.43 H new ATOM 358 N GLY A 23 -0.346 -7.025 0.325 1.00 0.24 N ATOM 359 CA GLY A 23 -0.994 -8.239 0.901 1.00 0.22 C ATOM 360 C GLY A 23 -1.182 -9.246 -0.232 1.00 0.19 C ATOM 361 O GLY A 23 -1.259 -10.430 -0.024 1.00 0.19 O ATOM 0 H GLY A 23 -0.871 -6.158 0.439 1.00 0.24 H new ATOM 0 HA2 GLY A 23 -0.376 -8.664 1.692 1.00 0.22 H new ATOM 0 HA3 GLY A 23 -1.954 -7.984 1.349 1.00 0.22 H new ATOM 365 N SER A 24 -1.216 -8.768 -1.442 1.00 0.20 N ATOM 366 CA SER A 24 -1.365 -9.682 -2.613 1.00 0.19 C ATOM 367 C SER A 24 0.017 -9.982 -3.213 1.00 0.19 C ATOM 368 O SER A 24 0.233 -11.006 -3.827 1.00 0.18 O ATOM 369 CB SER A 24 -2.232 -8.908 -3.612 1.00 0.26 C ATOM 370 OG SER A 24 -3.417 -8.452 -2.964 1.00 0.27 O ATOM 0 H SER A 24 -1.147 -7.777 -1.675 1.00 0.20 H new ATOM 0 HA SER A 24 -1.815 -10.638 -2.345 1.00 0.19 H new ATOM 0 HB2 SER A 24 -1.675 -8.061 -4.012 1.00 0.26 H new ATOM 0 HB3 SER A 24 -2.490 -9.547 -4.456 1.00 0.26 H new ATOM 0 HG SER A 24 -3.322 -7.503 -2.738 1.00 0.27 H new