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 Single : A 16 LYS NZ :NH3+ 153:sc= -0.512 (180deg=-1.54!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 90:sc= 1.06 USER MOD Single : A 24 SER OG : rot 114:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 194 N PRO A 13 -6.917 6.132 3.161 1.00 0.31 N ATOM 195 CA PRO A 13 -7.480 6.110 1.781 1.00 0.32 C ATOM 196 C PRO A 13 -6.373 6.078 0.704 1.00 0.31 C ATOM 197 O PRO A 13 -6.442 6.788 -0.281 1.00 0.34 O ATOM 198 CB PRO A 13 -8.267 7.416 1.705 1.00 0.33 C ATOM 199 CG PRO A 13 -7.621 8.337 2.698 1.00 0.31 C ATOM 200 CD PRO A 13 -6.841 7.500 3.683 1.00 0.30 C ATOM 0 HA PRO A 13 -8.085 5.223 1.594 1.00 0.32 H new ATOM 0 HB2 PRO A 13 -8.232 7.837 0.700 1.00 0.33 H new ATOM 0 HB3 PRO A 13 -9.318 7.255 1.946 1.00 0.33 H new ATOM 0 HG2 PRO A 13 -6.960 9.040 2.190 1.00 0.31 H new ATOM 0 HG3 PRO A 13 -8.377 8.927 3.216 1.00 0.31 H new ATOM 0 HD2 PRO A 13 -5.807 7.838 3.756 1.00 0.30 H new ATOM 0 HD3 PRO A 13 -7.270 7.565 4.683 1.00 0.30 H new ATOM 208 N LEU A 14 -5.357 5.264 0.882 1.00 0.31 N ATOM 209 CA LEU A 14 -4.251 5.195 -0.128 1.00 0.31 C ATOM 210 C LEU A 14 -3.243 4.103 0.251 1.00 0.32 C ATOM 211 O LEU A 14 -3.010 3.167 -0.493 1.00 0.36 O ATOM 212 CB LEU A 14 -3.590 6.572 -0.042 1.00 0.28 C ATOM 213 CG LEU A 14 -3.115 7.052 -1.407 1.00 0.34 C ATOM 214 CD1 LEU A 14 -2.014 6.131 -1.935 1.00 0.44 C ATOM 215 CD2 LEU A 14 -4.282 7.074 -2.397 1.00 0.44 C ATOM 0 H LEU A 14 -5.246 4.644 1.684 1.00 0.31 H new ATOM 0 HA LEU A 14 -4.611 4.955 -1.128 1.00 0.31 H new ATOM 0 HB2 LEU A 14 -4.298 7.291 0.371 1.00 0.28 H new ATOM 0 HB3 LEU A 14 -2.744 6.528 0.644 1.00 0.28 H new ATOM 0 HG LEU A 14 -2.719 8.062 -1.300 1.00 0.34 H new ATOM 0 HD11 LEU A 14 -1.682 6.484 -2.911 1.00 0.44 H new ATOM 0 HD12 LEU A 14 -1.173 6.135 -1.242 1.00 0.44 H new ATOM 0 HD13 LEU A 14 -2.402 5.117 -2.028 1.00 0.44 H new ATOM 0 HD21 LEU A 14 -3.928 7.419 -3.369 1.00 0.44 H new ATOM 0 HD22 LEU A 14 -4.694 6.070 -2.496 1.00 0.44 H new ATOM 0 HD23 LEU A 14 -5.056 7.749 -2.032 1.00 0.44 H new ATOM 227 N PHE A 15 -2.639 4.222 1.405 1.00 0.31 N ATOM 228 CA PHE A 15 -1.630 3.205 1.841 1.00 0.33 C ATOM 229 C PHE A 15 -2.236 1.808 1.897 1.00 0.34 C ATOM 230 O PHE A 15 -1.665 0.870 1.388 1.00 0.36 O ATOM 231 CB PHE A 15 -1.213 3.629 3.230 1.00 0.33 C ATOM 232 CG PHE A 15 0.253 3.987 3.239 1.00 0.38 C ATOM 233 CD1 PHE A 15 0.679 5.203 2.694 1.00 0.49 C ATOM 234 CD2 PHE A 15 1.187 3.099 3.783 1.00 0.53 C ATOM 235 CE1 PHE A 15 2.040 5.532 2.692 1.00 0.57 C ATOM 236 CE2 PHE A 15 2.548 3.427 3.784 1.00 0.62 C ATOM 237 CZ PHE A 15 2.976 4.643 3.238 1.00 0.57 C ATOM 0 H PHE A 15 -2.800 4.981 2.067 1.00 0.31 H new ATOM 0 HA PHE A 15 -0.794 3.160 1.143 1.00 0.33 H new ATOM 0 HB2 PHE A 15 -1.807 4.484 3.552 1.00 0.33 H new ATOM 0 HB3 PHE A 15 -1.404 2.823 3.938 1.00 0.33 H new ATOM 0 HD1 PHE A 15 -0.042 5.889 2.274 1.00 0.49 H new ATOM 0 HD2 PHE A 15 0.858 2.160 4.202 1.00 0.53 H new ATOM 0 HE1 PHE A 15 2.368 6.470 2.270 1.00 0.57 H new ATOM 0 HE2 PHE A 15 3.268 2.742 4.206 1.00 0.62 H new ATOM 0 HZ PHE A 15 4.026 4.896 3.238 1.00 0.57 H new ATOM 247 N LYS A 16 -3.388 1.653 2.508 1.00 0.34 N ATOM 248 CA LYS A 16 -4.005 0.291 2.570 1.00 0.36 C ATOM 249 C LYS A 16 -4.125 -0.293 1.150 1.00 0.36 C ATOM 250 O LYS A 16 -4.214 -1.488 0.978 1.00 0.37 O ATOM 251 CB LYS A 16 -5.372 0.472 3.246 1.00 0.37 C ATOM 252 CG LYS A 16 -6.504 0.446 2.212 1.00 0.38 C ATOM 253 CD LYS A 16 -6.356 1.646 1.277 1.00 0.37 C ATOM 254 CE LYS A 16 -7.738 2.159 0.853 1.00 0.41 C ATOM 255 NZ LYS A 16 -8.368 2.690 2.098 1.00 0.40 N ATOM 0 H LYS A 16 -3.919 2.398 2.959 1.00 0.34 H new ATOM 0 HA LYS A 16 -3.400 -0.415 3.139 1.00 0.36 H new ATOM 0 HB2 LYS A 16 -5.527 -0.319 3.980 1.00 0.37 H new ATOM 0 HB3 LYS A 16 -5.391 1.417 3.788 1.00 0.37 H new ATOM 0 HG2 LYS A 16 -6.470 -0.482 1.641 1.00 0.38 H new ATOM 0 HG3 LYS A 16 -7.472 0.477 2.713 1.00 0.38 H new ATOM 0 HD2 LYS A 16 -5.803 2.441 1.778 1.00 0.37 H new ATOM 0 HD3 LYS A 16 -5.779 1.362 0.397 1.00 0.37 H new ATOM 0 HE2 LYS A 16 -7.652 2.937 0.095 1.00 0.41 H new ATOM 0 HE3 LYS A 16 -8.338 1.358 0.421 1.00 0.41 H new ATOM 0 HZ1 LYS A 16 -9.054 3.431 1.851 1.00 0.40 H new ATOM 0 HZ2 LYS A 16 -8.856 1.919 2.596 1.00 0.40 H new ATOM 0 HZ3 LYS A 16 -7.633 3.091 2.715 1.00 0.40 H new ATOM 269 N THR A 17 -4.076 0.539 0.131 1.00 0.36 N ATOM 270 CA THR A 17 -4.125 0.019 -1.262 1.00 0.38 C ATOM 271 C THR A 17 -2.727 -0.480 -1.575 1.00 0.38 C ATOM 272 O THR A 17 -2.541 -1.549 -2.117 1.00 0.40 O ATOM 273 CB THR A 17 -4.529 1.206 -2.154 1.00 0.38 C ATOM 274 OG1 THR A 17 -5.587 0.800 -3.009 1.00 0.43 O ATOM 275 CG2 THR A 17 -3.344 1.671 -3.007 1.00 0.42 C ATOM 0 H THR A 17 -4.004 1.553 0.212 1.00 0.36 H new ATOM 0 HA THR A 17 -4.835 -0.794 -1.416 1.00 0.38 H new ATOM 0 HB THR A 17 -4.848 2.033 -1.519 1.00 0.38 H new ATOM 0 HG1 THR A 17 -5.852 1.551 -3.580 1.00 0.43 H new ATOM 0 HG21 THR A 17 -3.652 2.511 -3.630 1.00 0.42 H new ATOM 0 HG22 THR A 17 -2.527 1.982 -2.356 1.00 0.42 H new ATOM 0 HG23 THR A 17 -3.009 0.851 -3.643 1.00 0.42 H new ATOM 283 N LEU A 18 -1.734 0.267 -1.148 1.00 0.37 N ATOM 284 CA LEU A 18 -0.341 -0.187 -1.326 1.00 0.38 C ATOM 285 C LEU A 18 -0.168 -1.398 -0.421 1.00 0.39 C ATOM 286 O LEU A 18 0.483 -2.370 -0.764 1.00 0.41 O ATOM 287 CB LEU A 18 0.540 0.982 -0.864 1.00 0.38 C ATOM 288 CG LEU A 18 1.961 0.796 -1.411 1.00 0.61 C ATOM 289 CD1 LEU A 18 2.639 -0.371 -0.690 1.00 0.95 C ATOM 290 CD2 LEU A 18 1.900 0.494 -2.910 1.00 1.00 C ATOM 0 H LEU A 18 -1.841 1.170 -0.685 1.00 0.37 H new ATOM 0 HA LEU A 18 -0.083 -0.462 -2.349 1.00 0.38 H new ATOM 0 HB2 LEU A 18 0.124 1.926 -1.215 1.00 0.38 H new ATOM 0 HB3 LEU A 18 0.561 1.028 0.225 1.00 0.38 H new ATOM 0 HG LEU A 18 2.531 1.710 -1.246 1.00 0.61 H new ATOM 0 HD11 LEU A 18 3.649 -0.502 -1.080 1.00 0.95 H new ATOM 0 HD12 LEU A 18 2.687 -0.160 0.378 1.00 0.95 H new ATOM 0 HD13 LEU A 18 2.065 -1.283 -0.855 1.00 0.95 H new ATOM 0 HD21 LEU A 18 2.911 0.362 -3.296 1.00 1.00 H new ATOM 0 HD22 LEU A 18 1.327 -0.419 -3.074 1.00 1.00 H new ATOM 0 HD23 LEU A 18 1.419 1.323 -3.429 1.00 1.00 H new ATOM 302 N LEU A 19 -0.814 -1.366 0.723 1.00 0.38 N ATOM 303 CA LEU A 19 -0.745 -2.535 1.633 1.00 0.39 C ATOM 304 C LEU A 19 -1.516 -3.679 0.980 1.00 0.39 C ATOM 305 O LEU A 19 -1.050 -4.798 0.927 1.00 0.40 O ATOM 306 CB LEU A 19 -1.416 -2.110 2.931 1.00 0.40 C ATOM 307 CG LEU A 19 -0.574 -1.045 3.641 1.00 0.40 C ATOM 308 CD1 LEU A 19 -1.289 -0.595 4.916 1.00 0.44 C ATOM 309 CD2 LEU A 19 0.788 -1.632 4.015 1.00 0.49 C ATOM 0 H LEU A 19 -1.379 -0.584 1.056 1.00 0.38 H new ATOM 0 HA LEU A 19 0.276 -2.862 1.827 1.00 0.39 H new ATOM 0 HB2 LEU A 19 -2.411 -1.717 2.722 1.00 0.40 H new ATOM 0 HB3 LEU A 19 -1.545 -2.975 3.582 1.00 0.40 H new ATOM 0 HG LEU A 19 -0.437 -0.194 2.974 1.00 0.40 H new ATOM 0 HD11 LEU A 19 -0.690 0.163 5.421 1.00 0.44 H new ATOM 0 HD12 LEU A 19 -2.262 -0.176 4.659 1.00 0.44 H new ATOM 0 HD13 LEU A 19 -1.425 -1.450 5.578 1.00 0.44 H new ATOM 0 HD21 LEU A 19 1.385 -0.873 4.520 1.00 0.49 H new ATOM 0 HD22 LEU A 19 0.647 -2.484 4.680 1.00 0.49 H new ATOM 0 HD23 LEU A 19 1.304 -1.958 3.112 1.00 0.49 H new ATOM 321 N SER A 20 -2.675 -3.390 0.425 1.00 0.38 N ATOM 322 CA SER A 20 -3.439 -4.455 -0.285 1.00 0.39 C ATOM 323 C SER A 20 -2.570 -4.929 -1.442 1.00 0.38 C ATOM 324 O SER A 20 -2.551 -6.096 -1.790 1.00 0.37 O ATOM 325 CB SER A 20 -4.717 -3.791 -0.803 1.00 0.40 C ATOM 326 OG SER A 20 -5.523 -3.395 0.301 1.00 0.41 O ATOM 0 H SER A 20 -3.115 -2.470 0.436 1.00 0.38 H new ATOM 0 HA SER A 20 -3.691 -5.306 0.347 1.00 0.39 H new ATOM 0 HB2 SER A 20 -4.468 -2.924 -1.415 1.00 0.40 H new ATOM 0 HB3 SER A 20 -5.268 -4.483 -1.440 1.00 0.40 H new ATOM 0 HG SER A 20 -5.281 -2.485 0.573 1.00 0.41 H new ATOM 332 N ALA A 21 -1.812 -4.021 -2.016 1.00 0.40 N ATOM 333 CA ALA A 21 -0.900 -4.399 -3.119 1.00 0.41 C ATOM 334 C ALA A 21 0.188 -5.309 -2.574 1.00 0.38 C ATOM 335 O ALA A 21 0.510 -6.334 -3.143 1.00 0.38 O ATOM 336 CB ALA A 21 -0.302 -3.085 -3.603 1.00 0.47 C ATOM 0 H ALA A 21 -1.794 -3.034 -1.759 1.00 0.40 H new ATOM 0 HA ALA A 21 -1.405 -4.932 -3.925 1.00 0.41 H new ATOM 0 HB1 ALA A 21 0.388 -3.280 -4.424 1.00 0.47 H new ATOM 0 HB2 ALA A 21 -1.100 -2.427 -3.948 1.00 0.47 H new ATOM 0 HB3 ALA A 21 0.234 -2.606 -2.784 1.00 0.47 H new ATOM 342 N VAL A 22 0.731 -4.945 -1.453 1.00 0.38 N ATOM 343 CA VAL A 22 1.786 -5.776 -0.820 1.00 0.37 C ATOM 344 C VAL A 22 1.163 -7.067 -0.307 1.00 0.30 C ATOM 345 O VAL A 22 1.698 -8.141 -0.483 1.00 0.30 O ATOM 346 CB VAL A 22 2.288 -4.891 0.306 1.00 0.41 C ATOM 347 CG1 VAL A 22 1.900 -5.471 1.672 1.00 0.41 C ATOM 348 CG2 VAL A 22 3.803 -4.779 0.199 1.00 0.46 C ATOM 0 H VAL A 22 0.487 -4.097 -0.941 1.00 0.38 H new ATOM 0 HA VAL A 22 2.593 -6.078 -1.488 1.00 0.37 H new ATOM 0 HB VAL A 22 1.831 -3.905 0.219 1.00 0.41 H new ATOM 0 HG11 VAL A 22 2.271 -4.819 2.463 1.00 0.41 H new ATOM 0 HG12 VAL A 22 0.815 -5.544 1.741 1.00 0.41 H new ATOM 0 HG13 VAL A 22 2.338 -6.463 1.784 1.00 0.41 H new ATOM 0 HG21 VAL A 22 4.179 -4.145 1.002 1.00 0.46 H new ATOM 0 HG22 VAL A 22 4.248 -5.771 0.281 1.00 0.46 H new ATOM 0 HG23 VAL A 22 4.068 -4.341 -0.763 1.00 0.46 H new ATOM 358 N GLY A 23 -0.002 -6.963 0.276 1.00 0.28 N ATOM 359 CA GLY A 23 -0.713 -8.182 0.754 1.00 0.25 C ATOM 360 C GLY A 23 -0.964 -9.069 -0.463 1.00 0.22 C ATOM 361 O GLY A 23 -1.151 -10.255 -0.357 1.00 0.21 O ATOM 0 H GLY A 23 -0.492 -6.084 0.442 1.00 0.28 H new ATOM 0 HA2 GLY A 23 -0.114 -8.709 1.497 1.00 0.25 H new ATOM 0 HA3 GLY A 23 -1.654 -7.914 1.235 1.00 0.25 H new ATOM 365 N SER A 24 -0.925 -8.493 -1.631 1.00 0.25 N ATOM 366 CA SER A 24 -1.121 -9.298 -2.870 1.00 0.24 C ATOM 367 C SER A 24 0.249 -9.698 -3.435 1.00 0.27 C ATOM 368 O SER A 24 0.392 -10.691 -4.110 1.00 0.28 O ATOM 369 CB SER A 24 -1.856 -8.370 -3.842 1.00 0.31 C ATOM 370 OG SER A 24 -3.097 -7.972 -3.267 1.00 0.34 O ATOM 0 H SER A 24 -0.766 -7.497 -1.782 1.00 0.25 H new ATOM 0 HA SER A 24 -1.684 -10.214 -2.693 1.00 0.24 H new ATOM 0 HB2 SER A 24 -1.245 -7.494 -4.058 1.00 0.31 H new ATOM 0 HB3 SER A 24 -2.028 -8.880 -4.790 1.00 0.31 H new ATOM 0 HG SER A 24 -3.080 -7.009 -3.085 1.00 0.34 H new