USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 114 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 : X 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : X 24 GLN : amide:sc= -9.28! C(o=-9.3!,f=-4.8!) USER MOD Single : X 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 202 N LEU X 14 27.351 7.834 -3.723 1.00 0.00 N ATOM 203 CA LEU X 14 27.030 6.414 -3.781 1.00 0.00 C ATOM 204 C LEU X 14 25.895 6.109 -2.812 1.00 0.00 C ATOM 205 O LEU X 14 25.021 5.291 -3.098 1.00 0.00 O ATOM 206 CB LEU X 14 28.247 5.540 -3.439 1.00 0.00 C ATOM 207 CG LEU X 14 29.525 6.377 -3.280 1.00 0.00 C ATOM 208 CD1 LEU X 14 29.814 7.180 -4.557 1.00 0.00 C ATOM 209 CD2 LEU X 14 29.384 7.325 -2.084 1.00 0.00 C ATOM 0 HA LEU X 14 26.727 6.180 -4.802 1.00 0.00 H new ATOM 0 HB2 LEU X 14 28.054 4.993 -2.516 1.00 0.00 H new ATOM 0 HB3 LEU X 14 28.394 4.798 -4.224 1.00 0.00 H new ATOM 0 HG LEU X 14 30.361 5.700 -3.104 1.00 0.00 H new ATOM 0 HD11 LEU X 14 30.724 7.765 -4.421 1.00 0.00 H new ATOM 0 HD12 LEU X 14 29.945 6.496 -5.395 1.00 0.00 H new ATOM 0 HD13 LEU X 14 28.979 7.850 -4.762 1.00 0.00 H new ATOM 0 HD21 LEU X 14 30.294 7.915 -1.978 1.00 0.00 H new ATOM 0 HD22 LEU X 14 28.537 7.991 -2.246 1.00 0.00 H new ATOM 0 HD23 LEU X 14 29.221 6.744 -1.176 1.00 0.00 H new ATOM 221 N ASP X 15 25.909 6.790 -1.670 1.00 0.00 N ATOM 222 CA ASP X 15 24.868 6.602 -0.670 1.00 0.00 C ATOM 223 C ASP X 15 23.600 7.312 -1.122 1.00 0.00 C ATOM 224 O ASP X 15 23.036 8.129 -0.397 1.00 0.00 O ATOM 225 CB ASP X 15 25.324 7.164 0.679 1.00 0.00 C ATOM 226 CG ASP X 15 24.301 6.823 1.758 1.00 0.00 C ATOM 227 OD1 ASP X 15 23.284 6.240 1.419 1.00 0.00 O ATOM 228 OD2 ASP X 15 24.551 7.149 2.907 1.00 0.00 O ATOM 0 H ASP X 15 26.625 7.471 -1.417 1.00 0.00 H new ATOM 0 HA ASP X 15 24.669 5.536 -0.556 1.00 0.00 H new ATOM 0 HB2 ASP X 15 26.297 6.750 0.945 1.00 0.00 H new ATOM 0 HB3 ASP X 15 25.445 8.245 0.610 1.00 0.00 H new ATOM 246 N ARG X 17 22.890 6.494 -4.873 1.00 0.00 N ATOM 247 CA ARG X 17 22.879 5.929 -6.216 1.00 0.00 C ATOM 248 C ARG X 17 23.126 4.430 -6.127 1.00 0.00 C ATOM 249 O ARG X 17 22.805 3.675 -7.045 1.00 0.00 O ATOM 250 CB ARG X 17 23.967 6.580 -7.069 1.00 0.00 C ATOM 251 CG ARG X 17 23.516 7.979 -7.513 1.00 0.00 C ATOM 252 CD ARG X 17 22.353 7.878 -8.511 1.00 0.00 C ATOM 253 NE ARG X 17 22.598 8.750 -9.653 1.00 0.00 N ATOM 254 CZ ARG X 17 21.601 9.142 -10.443 1.00 0.00 C ATOM 255 NH1 ARG X 17 20.382 8.745 -10.203 1.00 0.00 N ATOM 256 NH2 ARG X 17 21.843 9.926 -11.458 1.00 0.00 N ATOM 0 HA ARG X 17 21.911 6.117 -6.679 1.00 0.00 H new ATOM 0 HB2 ARG X 17 24.894 6.651 -6.500 1.00 0.00 H new ATOM 0 HB3 ARG X 17 24.176 5.962 -7.942 1.00 0.00 H new ATOM 0 HG2 ARG X 17 23.208 8.561 -6.644 1.00 0.00 H new ATOM 0 HG3 ARG X 17 24.351 8.508 -7.971 1.00 0.00 H new ATOM 0 HD2 ARG X 17 22.240 6.847 -8.848 1.00 0.00 H new ATOM 0 HD3 ARG X 17 21.419 8.158 -8.023 1.00 0.00 H new ATOM 0 HE ARG X 17 23.548 9.065 -9.850 1.00 0.00 H new ATOM 0 HH11 ARG X 17 20.192 8.133 -9.409 1.00 0.00 H new ATOM 0 HH12 ARG X 17 19.619 9.046 -10.809 1.00 0.00 H new ATOM 0 HH21 ARG X 17 22.796 10.238 -11.646 1.00 0.00 H new ATOM 0 HH22 ARG X 17 21.079 10.227 -12.064 1.00 0.00 H new ATOM 270 N ARG X 18 23.675 4.013 -4.992 1.00 0.00 N ATOM 271 CA ARG X 18 23.943 2.608 -4.741 1.00 0.00 C ATOM 272 C ARG X 18 23.105 2.190 -3.554 1.00 0.00 C ATOM 273 O ARG X 18 23.229 1.086 -3.024 1.00 0.00 O ATOM 274 CB ARG X 18 25.426 2.398 -4.432 1.00 0.00 C ATOM 275 CG ARG X 18 25.811 0.954 -4.749 1.00 0.00 C ATOM 276 CD ARG X 18 26.991 0.534 -3.871 1.00 0.00 C ATOM 277 NE ARG X 18 27.400 -0.829 -4.190 1.00 0.00 N ATOM 278 CZ ARG X 18 28.084 -1.563 -3.318 1.00 0.00 C ATOM 279 NH1 ARG X 18 28.400 -1.065 -2.154 1.00 0.00 N ATOM 280 NH2 ARG X 18 28.440 -2.779 -3.628 1.00 0.00 N ATOM 0 H ARG X 18 23.943 4.634 -4.229 1.00 0.00 H new ATOM 0 HA ARG X 18 23.694 2.011 -5.619 1.00 0.00 H new ATOM 0 HB2 ARG X 18 26.033 3.085 -5.022 1.00 0.00 H new ATOM 0 HB3 ARG X 18 25.625 2.617 -3.383 1.00 0.00 H new ATOM 0 HG2 ARG X 18 24.962 0.294 -4.575 1.00 0.00 H new ATOM 0 HG3 ARG X 18 26.077 0.860 -5.802 1.00 0.00 H new ATOM 0 HD2 ARG X 18 27.827 1.217 -4.023 1.00 0.00 H new ATOM 0 HD3 ARG X 18 26.712 0.600 -2.819 1.00 0.00 H new ATOM 0 HE ARG X 18 27.157 -1.226 -5.098 1.00 0.00 H new ATOM 0 HH11 ARG X 18 28.122 -0.113 -1.914 1.00 0.00 H new ATOM 0 HH12 ARG X 18 28.925 -1.627 -1.484 1.00 0.00 H new ATOM 0 HH21 ARG X 18 28.194 -3.166 -4.539 1.00 0.00 H new ATOM 0 HH22 ARG X 18 28.965 -3.343 -2.959 1.00 0.00 H new ATOM 294 N ALA X 19 22.255 3.121 -3.144 1.00 0.00 N ATOM 295 CA ALA X 19 21.376 2.923 -2.011 1.00 0.00 C ATOM 296 C ALA X 19 19.925 3.096 -2.433 1.00 0.00 C ATOM 297 O ALA X 19 19.047 2.354 -1.992 1.00 0.00 O ATOM 298 CB ALA X 19 21.728 3.948 -0.940 1.00 0.00 C ATOM 0 H ALA X 19 22.159 4.033 -3.590 1.00 0.00 H new ATOM 0 HA ALA X 19 21.503 1.913 -1.620 1.00 0.00 H new ATOM 0 HB1 ALA X 19 21.074 3.813 -0.078 1.00 0.00 H new ATOM 0 HB2 ALA X 19 22.765 3.813 -0.634 1.00 0.00 H new ATOM 0 HB3 ALA X 19 21.596 4.953 -1.341 1.00 0.00 H new ATOM 304 N GLN X 20 19.677 4.079 -3.295 1.00 0.00 N ATOM 305 CA GLN X 20 18.323 4.334 -3.771 1.00 0.00 C ATOM 306 C GLN X 20 17.847 3.186 -4.651 1.00 0.00 C ATOM 307 O GLN X 20 16.981 2.406 -4.256 1.00 0.00 O ATOM 308 CB GLN X 20 18.283 5.641 -4.565 1.00 0.00 C ATOM 309 CG GLN X 20 16.830 6.005 -4.872 1.00 0.00 C ATOM 310 CD GLN X 20 16.773 7.324 -5.637 1.00 0.00 C ATOM 311 OE1 GLN X 20 17.028 7.357 -6.840 1.00 0.00 O ATOM 312 NE2 GLN X 20 16.455 8.420 -5.004 1.00 0.00 N ATOM 0 H GLN X 20 20.388 4.705 -3.674 1.00 0.00 H new ATOM 0 HA GLN X 20 17.662 4.417 -2.908 1.00 0.00 H new ATOM 0 HB2 GLN X 20 18.757 6.440 -3.995 1.00 0.00 H new ATOM 0 HB3 GLN X 20 18.846 5.533 -5.492 1.00 0.00 H new ATOM 0 HG2 GLN X 20 16.365 5.214 -5.460 1.00 0.00 H new ATOM 0 HG3 GLN X 20 16.264 6.088 -3.944 1.00 0.00 H new ATOM 0 HE21 GLN X 20 16.244 8.390 -4.007 1.00 0.00 H new ATOM 0 HE22 GLN X 20 16.417 9.307 -5.507 1.00 0.00 H new ATOM 321 N ASP X 21 18.423 3.085 -5.844 1.00 0.00 N ATOM 322 CA ASP X 21 18.053 2.022 -6.768 1.00 0.00 C ATOM 323 C ASP X 21 18.027 0.680 -6.044 1.00 0.00 C ATOM 324 O ASP X 21 17.277 -0.223 -6.413 1.00 0.00 O ATOM 325 CB ASP X 21 19.055 1.965 -7.923 1.00 0.00 C ATOM 326 CG ASP X 21 18.315 1.974 -9.256 1.00 0.00 C ATOM 327 OD1 ASP X 21 17.480 2.845 -9.441 1.00 0.00 O ATOM 328 OD2 ASP X 21 18.593 1.112 -10.073 1.00 0.00 O ATOM 0 H ASP X 21 19.141 3.721 -6.191 1.00 0.00 H new ATOM 0 HA ASP X 21 17.059 2.231 -7.163 1.00 0.00 H new ATOM 0 HB2 ASP X 21 19.734 2.816 -7.869 1.00 0.00 H new ATOM 0 HB3 ASP X 21 19.665 1.065 -7.842 1.00 0.00 H new ATOM 333 N PHE X 22 18.855 0.560 -5.010 1.00 0.00 N ATOM 334 CA PHE X 22 18.927 -0.669 -4.236 1.00 0.00 C ATOM 335 C PHE X 22 17.793 -0.740 -3.217 1.00 0.00 C ATOM 336 O PHE X 22 16.845 -1.504 -3.385 1.00 0.00 O ATOM 337 CB PHE X 22 20.271 -0.745 -3.514 1.00 0.00 C ATOM 338 CG PHE X 22 20.537 -2.179 -3.152 1.00 0.00 C ATOM 339 CD1 PHE X 22 20.771 -3.112 -4.163 1.00 0.00 C ATOM 340 CD2 PHE X 22 20.534 -2.580 -1.813 1.00 0.00 C ATOM 341 CE1 PHE X 22 21.003 -4.447 -3.841 1.00 0.00 C ATOM 342 CE2 PHE X 22 20.770 -3.919 -1.487 1.00 0.00 C ATOM 343 CZ PHE X 22 21.003 -4.854 -2.501 1.00 0.00 C ATOM 0 H PHE X 22 19.483 1.298 -4.692 1.00 0.00 H new ATOM 0 HA PHE X 22 18.829 -1.512 -4.920 1.00 0.00 H new ATOM 0 HB2 PHE X 22 21.067 -0.362 -4.153 1.00 0.00 H new ATOM 0 HB3 PHE X 22 20.255 -0.125 -2.618 1.00 0.00 H new ATOM 0 HD1 PHE X 22 20.772 -2.798 -5.196 1.00 0.00 H new ATOM 0 HD2 PHE X 22 20.350 -1.857 -1.032 1.00 0.00 H new ATOM 0 HE1 PHE X 22 21.183 -5.168 -4.625 1.00 0.00 H new ATOM 0 HE2 PHE X 22 20.772 -4.231 -0.453 1.00 0.00 H new ATOM 0 HZ PHE X 22 21.183 -5.889 -2.251 1.00 0.00 H new ATOM 353 N VAL X 23 17.897 0.058 -2.158 1.00 0.00 N ATOM 354 CA VAL X 23 16.874 0.065 -1.118 1.00 0.00 C ATOM 355 C VAL X 23 15.491 0.322 -1.711 1.00 0.00 C ATOM 356 O VAL X 23 14.492 0.329 -0.992 1.00 0.00 O ATOM 357 CB VAL X 23 17.189 1.140 -0.077 1.00 0.00 C ATOM 358 CG1 VAL X 23 16.107 1.137 1.007 1.00 0.00 C ATOM 359 CG2 VAL X 23 18.549 0.849 0.562 1.00 0.00 C ATOM 0 H VAL X 23 18.672 0.702 -1.998 1.00 0.00 H new ATOM 0 HA VAL X 23 16.873 -0.916 -0.642 1.00 0.00 H new ATOM 0 HB VAL X 23 17.215 2.116 -0.562 1.00 0.00 H new ATOM 0 HG11 VAL X 23 16.333 1.904 1.748 1.00 0.00 H new ATOM 0 HG12 VAL X 23 15.138 1.344 0.554 1.00 0.00 H new ATOM 0 HG13 VAL X 23 16.080 0.161 1.491 1.00 0.00 H new ATOM 0 HG21 VAL X 23 18.774 1.615 1.304 1.00 0.00 H new ATOM 0 HG22 VAL X 23 18.522 -0.128 1.045 1.00 0.00 H new ATOM 0 HG23 VAL X 23 19.321 0.852 -0.208 1.00 0.00 H new ATOM 369 N GLN X 24 15.436 0.536 -3.021 1.00 0.00 N ATOM 370 CA GLN X 24 14.171 0.796 -3.689 1.00 0.00 C ATOM 371 C GLN X 24 13.435 -0.509 -3.964 1.00 0.00 C ATOM 372 O GLN X 24 12.205 -0.539 -4.011 1.00 0.00 O ATOM 373 CB GLN X 24 14.432 1.558 -4.996 1.00 0.00 C ATOM 374 CG GLN X 24 13.270 1.362 -5.976 1.00 0.00 C ATOM 375 CD GLN X 24 13.460 0.074 -6.776 1.00 0.00 C ATOM 376 OE1 GLN X 24 12.737 -0.166 -7.743 1.00 0.00 O ATOM 377 NE2 GLN X 24 14.392 -0.773 -6.433 1.00 0.00 N ATOM 0 H GLN X 24 16.249 0.534 -3.637 1.00 0.00 H new ATOM 0 HA GLN X 24 13.541 1.406 -3.041 1.00 0.00 H new ATOM 0 HB2 GLN X 24 14.562 2.619 -4.785 1.00 0.00 H new ATOM 0 HB3 GLN X 24 15.360 1.208 -5.449 1.00 0.00 H new ATOM 0 HG2 GLN X 24 12.328 1.323 -5.430 1.00 0.00 H new ATOM 0 HG3 GLN X 24 13.210 2.213 -6.654 1.00 0.00 H new ATOM 0 HE21 GLN X 24 14.991 -0.575 -5.632 1.00 0.00 H new ATOM 0 HE22 GLN X 24 14.521 -1.633 -6.966 1.00 0.00 H new ATOM 386 N TRP X 25 14.184 -1.594 -4.126 1.00 0.00 N ATOM 387 CA TRP X 25 13.567 -2.885 -4.370 1.00 0.00 C ATOM 388 C TRP X 25 13.526 -3.666 -3.077 1.00 0.00 C ATOM 389 O TRP X 25 12.547 -4.349 -2.774 1.00 0.00 O ATOM 390 CB TRP X 25 14.363 -3.681 -5.382 1.00 0.00 C ATOM 391 CG TRP X 25 14.547 -5.039 -4.815 1.00 0.00 C ATOM 392 CD1 TRP X 25 13.720 -6.077 -5.014 1.00 0.00 C ATOM 393 CD2 TRP X 25 15.587 -5.499 -3.924 1.00 0.00 C ATOM 394 NE1 TRP X 25 14.209 -7.174 -4.319 1.00 0.00 N ATOM 395 CE2 TRP X 25 15.367 -6.860 -3.628 1.00 0.00 C ATOM 396 CE3 TRP X 25 16.695 -4.866 -3.366 1.00 0.00 C ATOM 397 CZ2 TRP X 25 16.237 -7.567 -2.791 1.00 0.00 C ATOM 398 CZ3 TRP X 25 17.567 -5.560 -2.531 1.00 0.00 C ATOM 399 CH2 TRP X 25 17.343 -6.912 -2.241 1.00 0.00 C ATOM 0 H TRP X 25 15.203 -1.603 -4.093 1.00 0.00 H new ATOM 0 HA TRP X 25 12.562 -2.718 -4.757 1.00 0.00 H new ATOM 0 HB2 TRP X 25 13.837 -3.729 -6.335 1.00 0.00 H new ATOM 0 HB3 TRP X 25 15.327 -3.209 -5.573 1.00 0.00 H new ATOM 0 HD1 TRP X 25 12.823 -6.061 -5.615 1.00 0.00 H new ATOM 0 HE1 TRP X 25 13.771 -8.095 -4.317 1.00 0.00 H new ATOM 0 HE3 TRP X 25 16.880 -3.824 -3.583 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 16.056 -8.609 -2.572 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 18.420 -5.053 -2.105 1.00 0.00 H new ATOM 0 HH2 TRP X 25 18.023 -7.447 -1.594 1.00 0.00 H new ATOM 410 N LEU X 26 14.608 -3.565 -2.316 1.00 0.00 N ATOM 411 CA LEU X 26 14.692 -4.271 -1.057 1.00 0.00 C ATOM 412 C LEU X 26 13.398 -4.075 -0.273 1.00 0.00 C ATOM 413 O LEU X 26 12.927 -4.987 0.408 1.00 0.00 O ATOM 414 CB LEU X 26 15.878 -3.763 -0.232 1.00 0.00 C ATOM 415 CG LEU X 26 16.089 -4.660 1.004 1.00 0.00 C ATOM 416 CD1 LEU X 26 16.845 -5.944 0.627 1.00 0.00 C ATOM 417 CD2 LEU X 26 16.902 -3.890 2.046 1.00 0.00 C ATOM 0 H LEU X 26 15.428 -3.006 -2.550 1.00 0.00 H new ATOM 0 HA LEU X 26 14.839 -5.332 -1.260 1.00 0.00 H new ATOM 0 HB2 LEU X 26 16.780 -3.756 -0.844 1.00 0.00 H new ATOM 0 HB3 LEU X 26 15.698 -2.735 0.082 1.00 0.00 H new ATOM 0 HG LEU X 26 15.114 -4.935 1.406 1.00 0.00 H new ATOM 0 HD11 LEU X 26 16.982 -6.560 1.516 1.00 0.00 H new ATOM 0 HD12 LEU X 26 16.271 -6.499 -0.115 1.00 0.00 H new ATOM 0 HD13 LEU X 26 17.819 -5.684 0.212 1.00 0.00 H new ATOM 0 HD21 LEU X 26 17.056 -4.518 2.924 1.00 0.00 H new ATOM 0 HD22 LEU X 26 17.868 -3.615 1.623 1.00 0.00 H new ATOM 0 HD23 LEU X 26 16.362 -2.988 2.335 1.00 0.00 H new ATOM 429 N MET X 27 12.833 -2.872 -0.370 1.00 0.00 N ATOM 430 CA MET X 27 11.596 -2.563 0.340 1.00 0.00 C ATOM 431 C MET X 27 10.389 -2.774 -0.567 1.00 0.00 C ATOM 432 O MET X 27 10.453 -3.529 -1.538 1.00 0.00 O ATOM 433 CB MET X 27 11.626 -1.115 0.837 1.00 0.00 C ATOM 434 CG MET X 27 11.566 -0.154 -0.352 1.00 0.00 C ATOM 435 SD MET X 27 9.910 0.569 -0.461 1.00 0.00 S ATOM 436 CE MET X 27 10.138 1.849 0.797 1.00 0.00 C ATOM 0 H MET X 27 13.208 -2.104 -0.927 1.00 0.00 H new ATOM 0 HA MET X 27 11.511 -3.235 1.194 1.00 0.00 H new ATOM 0 HB2 MET X 27 10.784 -0.933 1.505 1.00 0.00 H new ATOM 0 HB3 MET X 27 12.534 -0.938 1.413 1.00 0.00 H new ATOM 0 HG2 MET X 27 12.311 0.633 -0.235 1.00 0.00 H new ATOM 0 HG3 MET X 27 11.804 -0.684 -1.274 1.00 0.00 H new ATOM 0 HE1 MET X 27 9.220 2.428 0.897 1.00 0.00 H new ATOM 0 HE2 MET X 27 10.379 1.382 1.752 1.00 0.00 H new ATOM 0 HE3 MET X 27 10.953 2.509 0.501 1.00 0.00 H new