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+ 168:sc= 0.363 (180deg=-0.0359) USER MOD Set 1.2: A 17 THR OG1 : rot -160:sc= 0.845 USER MOD Single : A 20 SER OG : rot 101:sc= 1.02 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 194 N PRO A 13 -6.877 6.057 3.154 1.00 0.34 N ATOM 195 CA PRO A 13 -7.493 6.068 1.796 1.00 0.35 C ATOM 196 C PRO A 13 -6.440 5.988 0.667 1.00 0.32 C ATOM 197 O PRO A 13 -6.681 6.448 -0.433 1.00 0.37 O ATOM 198 CB PRO A 13 -8.209 7.415 1.750 1.00 0.36 C ATOM 199 CG PRO A 13 -7.475 8.296 2.715 1.00 0.33 C ATOM 200 CD PRO A 13 -6.750 7.412 3.700 1.00 0.32 C ATOM 0 HA PRO A 13 -8.145 5.209 1.639 1.00 0.35 H new ATOM 0 HB2 PRO A 13 -8.190 7.835 0.744 1.00 0.36 H new ATOM 0 HB3 PRO A 13 -9.257 7.312 2.033 1.00 0.36 H new ATOM 0 HG2 PRO A 13 -6.768 8.935 2.185 1.00 0.33 H new ATOM 0 HG3 PRO A 13 -8.171 8.954 3.235 1.00 0.33 H new ATOM 0 HD2 PRO A 13 -5.704 7.703 3.797 1.00 0.32 H new ATOM 0 HD3 PRO A 13 -7.193 7.481 4.694 1.00 0.32 H new ATOM 208 N LEU A 14 -5.281 5.424 0.915 1.00 0.29 N ATOM 209 CA LEU A 14 -4.233 5.354 -0.158 1.00 0.28 C ATOM 210 C LEU A 14 -3.211 4.245 0.134 1.00 0.28 C ATOM 211 O LEU A 14 -3.050 3.310 -0.631 1.00 0.30 O ATOM 212 CB LEU A 14 -3.550 6.724 -0.080 1.00 0.25 C ATOM 213 CG LEU A 14 -3.114 7.214 -1.456 1.00 0.28 C ATOM 214 CD1 LEU A 14 -2.072 6.261 -2.042 1.00 0.37 C ATOM 215 CD2 LEU A 14 -4.323 7.288 -2.391 1.00 0.40 C ATOM 0 H LEU A 14 -5.015 5.011 1.809 1.00 0.29 H new ATOM 0 HA LEU A 14 -4.656 5.130 -1.137 1.00 0.28 H new ATOM 0 HB2 LEU A 14 -4.234 7.447 0.364 1.00 0.25 H new ATOM 0 HB3 LEU A 14 -2.682 6.661 0.576 1.00 0.25 H new ATOM 0 HG LEU A 14 -2.677 8.207 -1.354 1.00 0.28 H new ATOM 0 HD11 LEU A 14 -1.765 6.617 -3.025 1.00 0.37 H new ATOM 0 HD12 LEU A 14 -1.204 6.221 -1.383 1.00 0.37 H new ATOM 0 HD13 LEU A 14 -2.503 5.264 -2.136 1.00 0.37 H new ATOM 0 HD21 LEU A 14 -4.003 7.639 -3.372 1.00 0.40 H new ATOM 0 HD22 LEU A 14 -4.770 6.298 -2.487 1.00 0.40 H new ATOM 0 HD23 LEU A 14 -5.059 7.980 -1.980 1.00 0.40 H new ATOM 227 N PHE A 15 -2.516 4.353 1.235 1.00 0.28 N ATOM 228 CA PHE A 15 -1.485 3.323 1.586 1.00 0.31 C ATOM 229 C PHE A 15 -2.115 1.944 1.725 1.00 0.33 C ATOM 230 O PHE A 15 -1.620 0.987 1.181 1.00 0.36 O ATOM 231 CB PHE A 15 -0.925 3.759 2.922 1.00 0.32 C ATOM 232 CG PHE A 15 0.380 4.492 2.723 1.00 0.39 C ATOM 233 CD1 PHE A 15 0.410 5.691 2.002 1.00 0.52 C ATOM 234 CD2 PHE A 15 1.561 3.971 3.262 1.00 0.64 C ATOM 235 CE1 PHE A 15 1.621 6.369 1.818 1.00 0.61 C ATOM 236 CE2 PHE A 15 2.773 4.650 3.079 1.00 0.76 C ATOM 237 CZ PHE A 15 2.803 5.848 2.358 1.00 0.66 C ATOM 0 H PHE A 15 -2.616 5.111 1.910 1.00 0.28 H new ATOM 0 HA PHE A 15 -0.721 3.250 0.812 1.00 0.31 H new ATOM 0 HB2 PHE A 15 -1.640 4.405 3.431 1.00 0.32 H new ATOM 0 HB3 PHE A 15 -0.769 2.890 3.561 1.00 0.32 H new ATOM 0 HD1 PHE A 15 -0.502 6.094 1.587 1.00 0.52 H new ATOM 0 HD2 PHE A 15 1.539 3.046 3.819 1.00 0.64 H new ATOM 0 HE1 PHE A 15 1.643 7.293 1.260 1.00 0.61 H new ATOM 0 HE2 PHE A 15 3.685 4.248 3.495 1.00 0.76 H new ATOM 0 HZ PHE A 15 3.737 6.371 2.218 1.00 0.66 H new ATOM 247 N LYS A 16 -3.207 1.832 2.445 1.00 0.34 N ATOM 248 CA LYS A 16 -3.871 0.495 2.603 1.00 0.37 C ATOM 249 C LYS A 16 -4.064 -0.178 1.236 1.00 0.37 C ATOM 250 O LYS A 16 -4.211 -1.380 1.140 1.00 0.38 O ATOM 251 CB LYS A 16 -5.219 0.792 3.275 1.00 0.38 C ATOM 252 CG LYS A 16 -6.362 0.801 2.244 1.00 0.38 C ATOM 253 CD LYS A 16 -6.142 1.944 1.249 1.00 0.36 C ATOM 254 CE LYS A 16 -7.481 2.523 0.794 1.00 0.38 C ATOM 255 NZ LYS A 16 -7.232 2.973 -0.612 1.00 0.38 N ATOM 0 H LYS A 16 -3.666 2.604 2.928 1.00 0.34 H new ATOM 0 HA LYS A 16 -3.272 -0.194 3.198 1.00 0.37 H new ATOM 0 HB2 LYS A 16 -5.421 0.042 4.040 1.00 0.38 H new ATOM 0 HB3 LYS A 16 -5.173 1.757 3.780 1.00 0.38 H new ATOM 0 HG2 LYS A 16 -6.398 -0.152 1.717 1.00 0.38 H new ATOM 0 HG3 LYS A 16 -7.320 0.923 2.749 1.00 0.38 H new ATOM 0 HD2 LYS A 16 -5.540 2.726 1.712 1.00 0.36 H new ATOM 0 HD3 LYS A 16 -5.584 1.580 0.386 1.00 0.36 H new ATOM 0 HE2 LYS A 16 -8.273 1.775 0.838 1.00 0.38 H new ATOM 0 HE3 LYS A 16 -7.791 3.353 1.428 1.00 0.38 H new ATOM 0 HZ1 LYS A 16 -8.138 3.195 -1.071 1.00 0.38 H new ATOM 0 HZ2 LYS A 16 -6.631 3.822 -0.604 1.00 0.38 H new ATOM 0 HZ3 LYS A 16 -6.753 2.215 -1.139 1.00 0.38 H new ATOM 269 N THR A 17 -4.042 0.591 0.178 1.00 0.36 N ATOM 270 CA THR A 17 -4.196 0.021 -1.179 1.00 0.36 C ATOM 271 C THR A 17 -2.823 -0.450 -1.604 1.00 0.36 C ATOM 272 O THR A 17 -2.648 -1.562 -2.059 1.00 0.39 O ATOM 273 CB THR A 17 -4.694 1.172 -2.049 1.00 0.34 C ATOM 274 OG1 THR A 17 -6.114 1.267 -1.937 1.00 0.37 O ATOM 275 CG2 THR A 17 -4.291 0.910 -3.496 1.00 0.36 C ATOM 0 H THR A 17 -3.922 1.604 0.205 1.00 0.36 H new ATOM 0 HA THR A 17 -4.890 -0.817 -1.246 1.00 0.36 H new ATOM 0 HB THR A 17 -4.252 2.112 -1.720 1.00 0.34 H new ATOM 0 HG1 THR A 17 -6.470 1.765 -2.702 1.00 0.37 H new ATOM 0 HG21 THR A 17 -4.643 1.727 -4.125 1.00 0.36 H new ATOM 0 HG22 THR A 17 -3.205 0.841 -3.564 1.00 0.36 H new ATOM 0 HG23 THR A 17 -4.736 -0.026 -3.834 1.00 0.36 H new ATOM 283 N LEU A 18 -1.829 0.366 -1.366 1.00 0.35 N ATOM 284 CA LEU A 18 -0.450 -0.070 -1.659 1.00 0.36 C ATOM 285 C LEU A 18 -0.143 -1.207 -0.692 1.00 0.38 C ATOM 286 O LEU A 18 0.626 -2.107 -0.981 1.00 0.40 O ATOM 287 CB LEU A 18 0.445 1.144 -1.397 1.00 0.37 C ATOM 288 CG LEU A 18 1.560 1.162 -2.443 1.00 0.40 C ATOM 289 CD1 LEU A 18 2.398 -0.112 -2.311 1.00 0.44 C ATOM 290 CD2 LEU A 18 0.937 1.211 -3.841 1.00 0.46 C ATOM 0 H LEU A 18 -1.920 1.307 -0.984 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.299 -0.418 -2.681 1.00 0.36 H new ATOM 0 HB2 LEU A 18 -0.139 2.063 -1.450 1.00 0.37 H new ATOM 0 HB3 LEU A 18 0.868 1.093 -0.394 1.00 0.37 H new ATOM 0 HG LEU A 18 2.193 2.036 -2.290 1.00 0.40 H new ATOM 0 HD11 LEU A 18 3.194 -0.103 -3.055 1.00 0.44 H new ATOM 0 HD12 LEU A 18 2.835 -0.159 -1.313 1.00 0.44 H new ATOM 0 HD13 LEU A 18 1.763 -0.983 -2.470 1.00 0.44 H new ATOM 0 HD21 LEU A 18 1.728 1.224 -4.591 1.00 0.46 H new ATOM 0 HD22 LEU A 18 0.309 0.333 -3.991 1.00 0.46 H new ATOM 0 HD23 LEU A 18 0.330 2.111 -3.938 1.00 0.46 H new ATOM 302 N LEU A 19 -0.804 -1.200 0.445 1.00 0.39 N ATOM 303 CA LEU A 19 -0.614 -2.306 1.413 1.00 0.41 C ATOM 304 C LEU A 19 -1.390 -3.504 0.884 1.00 0.41 C ATOM 305 O LEU A 19 -0.887 -4.608 0.836 1.00 0.43 O ATOM 306 CB LEU A 19 -1.196 -1.829 2.739 1.00 0.42 C ATOM 307 CG LEU A 19 -0.327 -0.715 3.331 1.00 0.43 C ATOM 308 CD1 LEU A 19 -1.063 -0.060 4.499 1.00 0.46 C ATOM 309 CD2 LEU A 19 0.990 -1.303 3.839 1.00 0.50 C ATOM 0 H LEU A 19 -1.461 -0.476 0.734 1.00 0.39 H new ATOM 0 HA LEU A 19 0.431 -2.585 1.547 1.00 0.41 H new ATOM 0 HB2 LEU A 19 -2.212 -1.465 2.588 1.00 0.42 H new ATOM 0 HB3 LEU A 19 -1.256 -2.663 3.438 1.00 0.42 H new ATOM 0 HG LEU A 19 -0.123 0.027 2.559 1.00 0.43 H new ATOM 0 HD11 LEU A 19 -0.445 0.733 4.920 1.00 0.46 H new ATOM 0 HD12 LEU A 19 -2.003 0.363 4.145 1.00 0.46 H new ATOM 0 HD13 LEU A 19 -1.267 -0.807 5.266 1.00 0.46 H new ATOM 0 HD21 LEU A 19 1.605 -0.508 4.259 1.00 0.50 H new ATOM 0 HD22 LEU A 19 0.784 -2.047 4.608 1.00 0.50 H new ATOM 0 HD23 LEU A 19 1.521 -1.774 3.012 1.00 0.50 H new ATOM 321 N SER A 20 -2.603 -3.278 0.419 1.00 0.40 N ATOM 322 CA SER A 20 -3.377 -4.401 -0.177 1.00 0.40 C ATOM 323 C SER A 20 -2.568 -4.917 -1.364 1.00 0.40 C ATOM 324 O SER A 20 -2.522 -6.103 -1.636 1.00 0.39 O ATOM 325 CB SER A 20 -4.705 -3.799 -0.639 1.00 0.41 C ATOM 326 OG SER A 20 -5.439 -3.354 0.496 1.00 0.41 O ATOM 0 H SER A 20 -3.077 -2.375 0.430 1.00 0.40 H new ATOM 0 HA SER A 20 -3.562 -5.224 0.513 1.00 0.40 H new ATOM 0 HB2 SER A 20 -4.523 -2.966 -1.318 1.00 0.41 H new ATOM 0 HB3 SER A 20 -5.281 -4.541 -1.191 1.00 0.41 H new ATOM 0 HG SER A 20 -5.346 -2.383 0.586 1.00 0.41 H new ATOM 332 N ALA A 21 -1.886 -4.018 -2.049 1.00 0.41 N ATOM 333 CA ALA A 21 -1.038 -4.435 -3.187 1.00 0.41 C ATOM 334 C ALA A 21 0.064 -5.347 -2.675 1.00 0.38 C ATOM 335 O ALA A 21 0.343 -6.395 -3.230 1.00 0.36 O ATOM 336 CB ALA A 21 -0.453 -3.138 -3.738 1.00 0.45 C ATOM 0 H ALA A 21 -1.890 -3.016 -1.857 1.00 0.41 H new ATOM 0 HA ALA A 21 -1.588 -4.981 -3.953 1.00 0.41 H new ATOM 0 HB1 ALA A 21 0.191 -3.362 -4.588 1.00 0.45 H new ATOM 0 HB2 ALA A 21 -1.262 -2.481 -4.058 1.00 0.45 H new ATOM 0 HB3 ALA A 21 0.130 -2.643 -2.961 1.00 0.45 H new ATOM 342 N VAL A 22 0.664 -4.964 -1.589 1.00 0.39 N ATOM 343 CA VAL A 22 1.729 -5.800 -0.981 1.00 0.39 C ATOM 344 C VAL A 22 1.095 -7.048 -0.386 1.00 0.34 C ATOM 345 O VAL A 22 1.613 -8.140 -0.506 1.00 0.32 O ATOM 346 CB VAL A 22 2.317 -4.894 0.080 1.00 0.43 C ATOM 347 CG1 VAL A 22 2.012 -5.432 1.485 1.00 0.44 C ATOM 348 CG2 VAL A 22 3.822 -4.814 -0.129 1.00 0.49 C ATOM 0 H VAL A 22 0.460 -4.098 -1.091 1.00 0.39 H new ATOM 0 HA VAL A 22 2.491 -6.149 -1.678 1.00 0.39 H new ATOM 0 HB VAL A 22 1.872 -3.903 -0.005 1.00 0.43 H new ATOM 0 HG11 VAL A 22 2.444 -4.765 2.232 1.00 0.44 H new ATOM 0 HG12 VAL A 22 0.933 -5.486 1.628 1.00 0.44 H new ATOM 0 HG13 VAL A 22 2.443 -6.427 1.595 1.00 0.44 H new ATOM 0 HG21 VAL A 22 4.260 -4.164 0.628 1.00 0.49 H new ATOM 0 HG22 VAL A 22 4.254 -5.811 -0.046 1.00 0.49 H new ATOM 0 HG23 VAL A 22 4.031 -4.409 -1.119 1.00 0.49 H new ATOM 358 N GLY A 23 -0.058 -6.893 0.211 1.00 0.33 N ATOM 359 CA GLY A 23 -0.777 -8.071 0.773 1.00 0.30 C ATOM 360 C GLY A 23 -1.010 -9.060 -0.369 1.00 0.26 C ATOM 361 O GLY A 23 -1.196 -10.234 -0.160 1.00 0.25 O ATOM 0 H GLY A 23 -0.533 -5.998 0.333 1.00 0.33 H new ATOM 0 HA2 GLY A 23 -0.191 -8.534 1.567 1.00 0.30 H new ATOM 0 HA3 GLY A 23 -1.726 -7.766 1.214 1.00 0.30 H new ATOM 365 N SER A 24 -0.958 -8.586 -1.587 1.00 0.28 N ATOM 366 CA SER A 24 -1.139 -9.494 -2.764 1.00 0.27 C ATOM 367 C SER A 24 0.233 -9.902 -3.320 1.00 0.26 C ATOM 368 O SER A 24 0.372 -10.899 -3.992 1.00 0.24 O ATOM 369 CB SER A 24 -1.910 -8.671 -3.797 1.00 0.35 C ATOM 370 OG SER A 24 -2.487 -9.546 -4.763 1.00 0.48 O ATOM 0 H SER A 24 -0.798 -7.606 -1.820 1.00 0.28 H new ATOM 0 HA SER A 24 -1.670 -10.409 -2.502 1.00 0.27 H new ATOM 0 HB2 SER A 24 -2.690 -8.088 -3.306 1.00 0.35 H new ATOM 0 HB3 SER A 24 -1.242 -7.962 -4.285 1.00 0.35 H new ATOM 0 HG SER A 24 -2.983 -9.021 -5.425 1.00 0.48 H new