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+ 167:sc= 0.409 (180deg=-0.0129) USER MOD Set 1.2: A 17 THR OG1 : rot -160:sc= 0.651 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 194 N PRO A 13 -6.754 6.052 3.161 1.00 0.17 N ATOM 195 CA PRO A 13 -7.411 6.068 1.822 1.00 0.18 C ATOM 196 C PRO A 13 -6.393 5.944 0.665 1.00 0.18 C ATOM 197 O PRO A 13 -6.647 6.403 -0.432 1.00 0.25 O ATOM 198 CB PRO A 13 -8.090 7.433 1.785 1.00 0.22 C ATOM 199 CG PRO A 13 -7.303 8.302 2.717 1.00 0.22 C ATOM 200 CD PRO A 13 -6.582 7.407 3.695 1.00 0.19 C ATOM 0 HA PRO A 13 -8.094 5.228 1.691 1.00 0.18 H new ATOM 0 HB2 PRO A 13 -8.091 7.843 0.775 1.00 0.22 H new ATOM 0 HB3 PRO A 13 -9.131 7.361 2.101 1.00 0.22 H new ATOM 0 HG2 PRO A 13 -6.590 8.910 2.160 1.00 0.22 H new ATOM 0 HG3 PRO A 13 -7.963 8.990 3.245 1.00 0.22 H new ATOM 0 HD2 PRO A 13 -5.527 7.672 3.770 1.00 0.19 H new ATOM 0 HD3 PRO A 13 -7.004 7.494 4.696 1.00 0.19 H new ATOM 208 N LEU A 14 -5.250 5.339 0.886 1.00 0.16 N ATOM 209 CA LEU A 14 -4.235 5.222 -0.213 1.00 0.16 C ATOM 210 C LEU A 14 -3.265 4.060 0.054 1.00 0.15 C ATOM 211 O LEU A 14 -3.152 3.135 -0.732 1.00 0.18 O ATOM 212 CB LEU A 14 -3.484 6.558 -0.155 1.00 0.16 C ATOM 213 CG LEU A 14 -3.024 7.003 -1.540 1.00 0.24 C ATOM 214 CD1 LEU A 14 -1.988 6.021 -2.089 1.00 0.34 C ATOM 215 CD2 LEU A 14 -4.220 7.069 -2.491 1.00 0.36 C ATOM 0 H LEU A 14 -4.975 4.922 1.776 1.00 0.16 H new ATOM 0 HA LEU A 14 -4.691 5.024 -1.183 1.00 0.16 H new ATOM 0 HB2 LEU A 14 -4.131 7.321 0.277 1.00 0.16 H new ATOM 0 HB3 LEU A 14 -2.620 6.462 0.503 1.00 0.16 H new ATOM 0 HG LEU A 14 -2.573 7.992 -1.459 1.00 0.24 H new ATOM 0 HD11 LEU A 14 -1.666 6.347 -3.078 1.00 0.34 H new ATOM 0 HD12 LEU A 14 -1.128 5.987 -1.420 1.00 0.34 H new ATOM 0 HD13 LEU A 14 -2.431 5.028 -2.161 1.00 0.34 H new ATOM 0 HD21 LEU A 14 -3.883 7.387 -3.478 1.00 0.36 H new ATOM 0 HD22 LEU A 14 -4.681 6.084 -2.565 1.00 0.36 H new ATOM 0 HD23 LEU A 14 -4.950 7.783 -2.109 1.00 0.36 H new ATOM 227 N PHE A 15 -2.563 4.106 1.156 1.00 0.16 N ATOM 228 CA PHE A 15 -1.587 3.013 1.475 1.00 0.17 C ATOM 229 C PHE A 15 -2.294 1.674 1.626 1.00 0.16 C ATOM 230 O PHE A 15 -1.855 0.686 1.087 1.00 0.17 O ATOM 231 CB PHE A 15 -0.959 3.400 2.796 1.00 0.19 C ATOM 232 CG PHE A 15 0.500 3.728 2.592 1.00 0.24 C ATOM 233 CD1 PHE A 15 0.873 4.978 2.084 1.00 0.51 C ATOM 234 CD2 PHE A 15 1.479 2.780 2.906 1.00 0.47 C ATOM 235 CE1 PHE A 15 2.227 5.280 1.892 1.00 0.57 C ATOM 236 CE2 PHE A 15 2.833 3.081 2.714 1.00 0.51 C ATOM 237 CZ PHE A 15 3.207 4.331 2.207 1.00 0.40 C ATOM 0 H PHE A 15 -2.621 4.851 1.850 1.00 0.16 H new ATOM 0 HA PHE A 15 -0.852 2.903 0.678 1.00 0.17 H new ATOM 0 HB2 PHE A 15 -1.479 4.260 3.218 1.00 0.19 H new ATOM 0 HB3 PHE A 15 -1.061 2.583 3.511 1.00 0.19 H new ATOM 0 HD1 PHE A 15 0.117 5.709 1.840 1.00 0.51 H new ATOM 0 HD2 PHE A 15 1.191 1.815 3.297 1.00 0.47 H new ATOM 0 HE1 PHE A 15 2.515 6.245 1.501 1.00 0.57 H new ATOM 0 HE2 PHE A 15 3.589 2.349 2.957 1.00 0.51 H new ATOM 0 HZ PHE A 15 4.251 4.563 2.059 1.00 0.40 H new ATOM 247 N LYS A 16 -3.386 1.628 2.350 1.00 0.15 N ATOM 248 CA LYS A 16 -4.121 0.328 2.516 1.00 0.16 C ATOM 249 C LYS A 16 -4.357 -0.329 1.146 1.00 0.15 C ATOM 250 O LYS A 16 -4.547 -1.524 1.042 1.00 0.17 O ATOM 251 CB LYS A 16 -5.445 0.697 3.200 1.00 0.18 C ATOM 252 CG LYS A 16 -6.591 0.790 2.178 1.00 0.18 C ATOM 253 CD LYS A 16 -6.304 1.921 1.186 1.00 0.17 C ATOM 254 CE LYS A 16 -7.601 2.617 0.780 1.00 0.20 C ATOM 255 NZ LYS A 16 -7.376 3.026 -0.644 1.00 0.20 N ATOM 0 H LYS A 16 -3.800 2.426 2.831 1.00 0.15 H new ATOM 0 HA LYS A 16 -3.560 -0.395 3.108 1.00 0.16 H new ATOM 0 HB2 LYS A 16 -5.688 -0.050 3.956 1.00 0.18 H new ATOM 0 HB3 LYS A 16 -5.337 1.650 3.717 1.00 0.18 H new ATOM 0 HG2 LYS A 16 -6.695 -0.156 1.646 1.00 0.18 H new ATOM 0 HG3 LYS A 16 -7.535 0.973 2.691 1.00 0.18 H new ATOM 0 HD2 LYS A 16 -5.622 2.643 1.636 1.00 0.17 H new ATOM 0 HD3 LYS A 16 -5.807 1.521 0.302 1.00 0.17 H new ATOM 0 HE2 LYS A 16 -8.456 1.947 0.870 1.00 0.20 H new ATOM 0 HE3 LYS A 16 -7.804 3.480 1.414 1.00 0.20 H new ATOM 0 HZ1 LYS A 16 -8.281 3.310 -1.071 1.00 0.20 H new ATOM 0 HZ2 LYS A 16 -6.712 3.826 -0.675 1.00 0.20 H new ATOM 0 HZ3 LYS A 16 -6.979 2.226 -1.176 1.00 0.20 H new ATOM 269 N THR A 17 -4.312 0.447 0.093 1.00 0.15 N ATOM 270 CA THR A 17 -4.497 -0.106 -1.267 1.00 0.16 C ATOM 271 C THR A 17 -3.153 -0.647 -1.696 1.00 0.16 C ATOM 272 O THR A 17 -3.036 -1.773 -2.141 1.00 0.17 O ATOM 273 CB THR A 17 -4.935 1.076 -2.128 1.00 0.18 C ATOM 274 OG1 THR A 17 -6.343 1.266 -1.987 1.00 0.19 O ATOM 275 CG2 THR A 17 -4.580 0.788 -3.583 1.00 0.21 C ATOM 0 H THR A 17 -4.152 1.454 0.127 1.00 0.15 H new ATOM 0 HA THR A 17 -5.234 -0.906 -1.339 1.00 0.16 H new ATOM 0 HB THR A 17 -4.424 1.985 -1.809 1.00 0.18 H new ATOM 0 HG1 THR A 17 -6.680 1.787 -2.745 1.00 0.19 H new ATOM 0 HG21 THR A 17 -4.889 1.627 -4.206 1.00 0.21 H new ATOM 0 HG22 THR A 17 -3.503 0.646 -3.674 1.00 0.21 H new ATOM 0 HG23 THR A 17 -5.094 -0.116 -3.911 1.00 0.21 H new ATOM 283 N LEU A 18 -2.115 0.120 -1.466 1.00 0.17 N ATOM 284 CA LEU A 18 -0.759 -0.390 -1.757 1.00 0.18 C ATOM 285 C LEU A 18 -0.546 -1.573 -0.815 1.00 0.16 C ATOM 286 O LEU A 18 0.131 -2.534 -1.129 1.00 0.17 O ATOM 287 CB LEU A 18 0.201 0.759 -1.423 1.00 0.20 C ATOM 288 CG LEU A 18 1.630 0.377 -1.838 1.00 0.26 C ATOM 289 CD1 LEU A 18 2.227 -0.567 -0.793 1.00 0.31 C ATOM 290 CD2 LEU A 18 1.606 -0.329 -3.199 1.00 0.32 C ATOM 0 H LEU A 18 -2.157 1.068 -1.092 1.00 0.17 H new ATOM 0 HA LEU A 18 -0.607 -0.709 -2.788 1.00 0.18 H new ATOM 0 HB2 LEU A 18 -0.108 1.666 -1.942 1.00 0.20 H new ATOM 0 HB3 LEU A 18 0.168 0.975 -0.355 1.00 0.20 H new ATOM 0 HG LEU A 18 2.235 1.281 -1.910 1.00 0.26 H new ATOM 0 HD11 LEU A 18 3.241 -0.839 -1.086 1.00 0.31 H new ATOM 0 HD12 LEU A 18 2.250 -0.069 0.176 1.00 0.31 H new ATOM 0 HD13 LEU A 18 1.615 -1.467 -0.724 1.00 0.31 H new ATOM 0 HD21 LEU A 18 2.622 -0.597 -3.488 1.00 0.32 H new ATOM 0 HD22 LEU A 18 0.998 -1.231 -3.130 1.00 0.32 H new ATOM 0 HD23 LEU A 18 1.180 0.339 -3.948 1.00 0.32 H new ATOM 302 N LEU A 19 -1.183 -1.517 0.335 1.00 0.15 N ATOM 303 CA LEU A 19 -1.082 -2.639 1.301 1.00 0.15 C ATOM 304 C LEU A 19 -1.905 -3.797 0.760 1.00 0.14 C ATOM 305 O LEU A 19 -1.439 -4.914 0.696 1.00 0.14 O ATOM 306 CB LEU A 19 -1.667 -2.123 2.608 1.00 0.17 C ATOM 307 CG LEU A 19 -0.540 -1.718 3.562 1.00 0.23 C ATOM 308 CD1 LEU A 19 -0.699 -0.249 3.950 1.00 0.35 C ATOM 309 CD2 LEU A 19 -0.606 -2.580 4.822 1.00 0.33 C ATOM 0 H LEU A 19 -1.767 -0.737 0.638 1.00 0.15 H new ATOM 0 HA LEU A 19 -0.059 -2.982 1.454 1.00 0.15 H new ATOM 0 HB2 LEU A 19 -2.315 -1.268 2.414 1.00 0.17 H new ATOM 0 HB3 LEU A 19 -2.285 -2.893 3.069 1.00 0.17 H new ATOM 0 HG LEU A 19 0.420 -1.863 3.067 1.00 0.23 H new ATOM 0 HD11 LEU A 19 0.104 0.037 4.629 1.00 0.35 H new ATOM 0 HD12 LEU A 19 -0.655 0.371 3.054 1.00 0.35 H new ATOM 0 HD13 LEU A 19 -1.660 -0.105 4.444 1.00 0.35 H new ATOM 0 HD21 LEU A 19 0.196 -2.293 5.502 1.00 0.33 H new ATOM 0 HD22 LEU A 19 -1.568 -2.434 5.313 1.00 0.33 H new ATOM 0 HD23 LEU A 19 -0.493 -3.630 4.551 1.00 0.33 H new ATOM 321 N SER A 20 -3.113 -3.530 0.306 1.00 0.15 N ATOM 322 CA SER A 20 -3.912 -4.631 -0.302 1.00 0.15 C ATOM 323 C SER A 20 -3.093 -5.168 -1.476 1.00 0.15 C ATOM 324 O SER A 20 -3.039 -6.358 -1.733 1.00 0.15 O ATOM 325 CB SER A 20 -5.213 -3.986 -0.785 1.00 0.17 C ATOM 326 OG SER A 20 -6.236 -4.974 -0.844 1.00 0.49 O ATOM 0 H SER A 20 -3.565 -2.616 0.332 1.00 0.15 H new ATOM 0 HA SER A 20 -4.136 -5.450 0.382 1.00 0.15 H new ATOM 0 HB2 SER A 20 -5.506 -3.183 -0.109 1.00 0.17 H new ATOM 0 HB3 SER A 20 -5.067 -3.538 -1.768 1.00 0.17 H new ATOM 0 HG SER A 20 -7.071 -4.563 -1.151 1.00 0.49 H new ATOM 332 N ALA A 21 -2.404 -4.277 -2.158 1.00 0.15 N ATOM 333 CA ALA A 21 -1.541 -4.700 -3.281 1.00 0.16 C ATOM 334 C ALA A 21 -0.401 -5.548 -2.744 1.00 0.15 C ATOM 335 O ALA A 21 -0.112 -6.620 -3.238 1.00 0.17 O ATOM 336 CB ALA A 21 -1.010 -3.403 -3.882 1.00 0.20 C ATOM 0 H ALA A 21 -2.412 -3.274 -1.974 1.00 0.15 H new ATOM 0 HA ALA A 21 -2.072 -5.297 -4.023 1.00 0.16 H new ATOM 0 HB1 ALA A 21 -0.358 -3.633 -4.725 1.00 0.20 H new ATOM 0 HB2 ALA A 21 -1.845 -2.792 -4.225 1.00 0.20 H new ATOM 0 HB3 ALA A 21 -0.447 -2.856 -3.126 1.00 0.20 H new ATOM 342 N VAL A 22 0.224 -5.079 -1.707 1.00 0.15 N ATOM 343 CA VAL A 22 1.334 -5.844 -1.086 1.00 0.15 C ATOM 344 C VAL A 22 0.782 -7.127 -0.479 1.00 0.13 C ATOM 345 O VAL A 22 1.365 -8.182 -0.597 1.00 0.14 O ATOM 346 CB VAL A 22 1.867 -4.893 -0.031 1.00 0.17 C ATOM 347 CG1 VAL A 22 1.539 -5.403 1.379 1.00 0.19 C ATOM 348 CG2 VAL A 22 3.375 -4.778 -0.204 1.00 0.20 C ATOM 0 H VAL A 22 0.011 -4.188 -1.258 1.00 0.15 H new ATOM 0 HA VAL A 22 2.115 -6.152 -1.781 1.00 0.15 H new ATOM 0 HB VAL A 22 1.397 -3.917 -0.152 1.00 0.17 H new ATOM 0 HG11 VAL A 22 1.931 -4.705 2.119 1.00 0.19 H new ATOM 0 HG12 VAL A 22 0.458 -5.485 1.494 1.00 0.19 H new ATOM 0 HG13 VAL A 22 1.995 -6.382 1.527 1.00 0.19 H new ATOM 0 HG21 VAL A 22 3.777 -4.097 0.547 1.00 0.20 H new ATOM 0 HG22 VAL A 22 3.831 -5.761 -0.084 1.00 0.20 H new ATOM 0 HG23 VAL A 22 3.599 -4.393 -1.199 1.00 0.20 H new ATOM 358 N GLY A 23 -0.373 -7.043 0.130 1.00 0.13 N ATOM 359 CA GLY A 23 -1.005 -8.265 0.703 1.00 0.14 C ATOM 360 C GLY A 23 -1.165 -9.277 -0.430 1.00 0.13 C ATOM 361 O GLY A 23 -1.221 -10.462 -0.218 1.00 0.15 O ATOM 0 H GLY A 23 -0.904 -6.181 0.254 1.00 0.13 H new ATOM 0 HA2 GLY A 23 -0.387 -8.678 1.500 1.00 0.14 H new ATOM 0 HA3 GLY A 23 -1.974 -8.025 1.142 1.00 0.14 H new ATOM 365 N SER A 24 -1.193 -8.805 -1.646 1.00 0.13 N ATOM 366 CA SER A 24 -1.309 -9.733 -2.812 1.00 0.15 C ATOM 367 C SER A 24 0.081 -9.972 -3.425 1.00 0.14 C ATOM 368 O SER A 24 0.347 -10.993 -4.016 1.00 0.16 O ATOM 369 CB SER A 24 -2.222 -9.016 -3.808 1.00 0.19 C ATOM 370 OG SER A 24 -2.481 -9.876 -4.913 1.00 0.38 O ATOM 0 H SER A 24 -1.141 -7.815 -1.885 1.00 0.13 H new ATOM 0 HA SER A 24 -1.710 -10.707 -2.531 1.00 0.15 H new ATOM 0 HB2 SER A 24 -3.157 -8.735 -3.324 1.00 0.19 H new ATOM 0 HB3 SER A 24 -1.752 -8.095 -4.152 1.00 0.19 H new ATOM 0 HG SER A 24 -3.067 -9.420 -5.552 1.00 0.38 H new