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= -15.1! C(o=-15!,f=-7.3!) USER MOD Single : X 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 202 N LEU X 14 27.270 7.109 -4.308 1.00 0.00 N ATOM 203 CA LEU X 14 27.014 5.741 -3.880 1.00 0.00 C ATOM 204 C LEU X 14 26.001 5.727 -2.746 1.00 0.00 C ATOM 205 O LEU X 14 25.127 4.862 -2.691 1.00 0.00 O ATOM 206 CB LEU X 14 28.304 5.044 -3.439 1.00 0.00 C ATOM 207 CG LEU X 14 29.519 5.949 -3.677 1.00 0.00 C ATOM 208 CD1 LEU X 14 30.772 5.269 -3.125 1.00 0.00 C ATOM 209 CD2 LEU X 14 29.708 6.192 -5.179 1.00 0.00 C ATOM 0 HA LEU X 14 26.609 5.194 -4.731 1.00 0.00 H new ATOM 0 HB2 LEU X 14 28.240 4.784 -2.382 1.00 0.00 H new ATOM 0 HB3 LEU X 14 28.426 4.111 -3.990 1.00 0.00 H new ATOM 0 HG LEU X 14 29.355 6.902 -3.173 1.00 0.00 H new ATOM 0 HD11 LEU X 14 31.638 5.910 -3.293 1.00 0.00 H new ATOM 0 HD12 LEU X 14 30.651 5.095 -2.056 1.00 0.00 H new ATOM 0 HD13 LEU X 14 30.922 4.316 -3.632 1.00 0.00 H new ATOM 0 HD21 LEU X 14 30.573 6.836 -5.337 1.00 0.00 H new ATOM 0 HD22 LEU X 14 29.867 5.239 -5.685 1.00 0.00 H new ATOM 0 HD23 LEU X 14 28.818 6.674 -5.584 1.00 0.00 H new ATOM 221 N ASP X 15 26.098 6.705 -1.857 1.00 0.00 N ATOM 222 CA ASP X 15 25.157 6.794 -0.755 1.00 0.00 C ATOM 223 C ASP X 15 23.845 7.377 -1.264 1.00 0.00 C ATOM 224 O ASP X 15 23.264 8.274 -0.654 1.00 0.00 O ATOM 225 CB ASP X 15 25.722 7.673 0.362 1.00 0.00 C ATOM 226 CG ASP X 15 24.944 7.440 1.653 1.00 0.00 C ATOM 227 OD1 ASP X 15 24.055 6.603 1.642 1.00 0.00 O ATOM 228 OD2 ASP X 15 25.249 8.099 2.633 1.00 0.00 O ATOM 0 H ASP X 15 26.808 7.437 -1.877 1.00 0.00 H new ATOM 0 HA ASP X 15 24.983 5.797 -0.351 1.00 0.00 H new ATOM 0 HB2 ASP X 15 26.777 7.445 0.517 1.00 0.00 H new ATOM 0 HB3 ASP X 15 25.661 8.723 0.076 1.00 0.00 H new ATOM 246 N ARG X 17 23.054 6.516 -5.155 1.00 0.00 N ATOM 247 CA ARG X 17 23.026 5.796 -6.419 1.00 0.00 C ATOM 248 C ARG X 17 23.247 4.305 -6.180 1.00 0.00 C ATOM 249 O ARG X 17 22.963 3.480 -7.049 1.00 0.00 O ATOM 250 CB ARG X 17 24.123 6.333 -7.332 1.00 0.00 C ATOM 251 CG ARG X 17 23.499 7.046 -8.538 1.00 0.00 C ATOM 252 CD ARG X 17 22.725 6.044 -9.406 1.00 0.00 C ATOM 253 NE ARG X 17 22.951 6.323 -10.819 1.00 0.00 N ATOM 254 CZ ARG X 17 24.150 6.158 -11.370 1.00 0.00 C ATOM 255 NH1 ARG X 17 25.151 5.744 -10.643 1.00 0.00 N ATOM 256 NH2 ARG X 17 24.325 6.412 -12.638 1.00 0.00 N ATOM 0 HA ARG X 17 22.053 5.939 -6.889 1.00 0.00 H new ATOM 0 HB2 ARG X 17 24.761 7.024 -6.781 1.00 0.00 H new ATOM 0 HB3 ARG X 17 24.758 5.515 -7.671 1.00 0.00 H new ATOM 0 HG2 ARG X 17 22.829 7.835 -8.196 1.00 0.00 H new ATOM 0 HG3 ARG X 17 24.279 7.524 -9.130 1.00 0.00 H new ATOM 0 HD2 ARG X 17 23.043 5.028 -9.173 1.00 0.00 H new ATOM 0 HD3 ARG X 17 21.660 6.104 -9.182 1.00 0.00 H new ATOM 0 HE ARG X 17 22.176 6.651 -11.395 1.00 0.00 H new ATOM 0 HH11 ARG X 17 25.014 5.547 -9.652 1.00 0.00 H new ATOM 0 HH12 ARG X 17 26.071 5.618 -11.066 1.00 0.00 H new ATOM 0 HH21 ARG X 17 23.542 6.737 -13.206 1.00 0.00 H new ATOM 0 HH22 ARG X 17 25.244 6.286 -13.061 1.00 0.00 H new ATOM 270 N ARG X 18 23.740 3.969 -4.988 1.00 0.00 N ATOM 271 CA ARG X 18 23.980 2.580 -4.625 1.00 0.00 C ATOM 272 C ARG X 18 23.145 2.258 -3.406 1.00 0.00 C ATOM 273 O ARG X 18 23.420 1.311 -2.668 1.00 0.00 O ATOM 274 CB ARG X 18 25.460 2.364 -4.305 1.00 0.00 C ATOM 275 CG ARG X 18 25.802 0.883 -4.462 1.00 0.00 C ATOM 276 CD ARG X 18 27.051 0.556 -3.643 1.00 0.00 C ATOM 277 NE ARG X 18 27.751 -0.583 -4.223 1.00 0.00 N ATOM 278 CZ ARG X 18 29.050 -0.771 -4.017 1.00 0.00 C ATOM 279 NH1 ARG X 18 29.722 0.072 -3.281 1.00 0.00 N ATOM 280 NH2 ARG X 18 29.654 -1.798 -4.548 1.00 0.00 N ATOM 0 H ARG X 18 23.980 4.642 -4.260 1.00 0.00 H new ATOM 0 HA ARG X 18 23.708 1.929 -5.456 1.00 0.00 H new ATOM 0 HB2 ARG X 18 26.079 2.964 -4.972 1.00 0.00 H new ATOM 0 HB3 ARG X 18 25.675 2.693 -3.288 1.00 0.00 H new ATOM 0 HG2 ARG X 18 24.965 0.269 -4.129 1.00 0.00 H new ATOM 0 HG3 ARG X 18 25.972 0.648 -5.513 1.00 0.00 H new ATOM 0 HD2 ARG X 18 27.712 1.422 -3.614 1.00 0.00 H new ATOM 0 HD3 ARG X 18 26.771 0.334 -2.613 1.00 0.00 H new ATOM 0 HE ARG X 18 27.234 -1.248 -4.798 1.00 0.00 H new ATOM 0 HH11 ARG X 18 29.250 0.874 -2.864 1.00 0.00 H new ATOM 0 HH12 ARG X 18 30.719 -0.072 -3.122 1.00 0.00 H new ATOM 0 HH21 ARG X 18 29.129 -2.458 -5.122 1.00 0.00 H new ATOM 0 HH22 ARG X 18 30.651 -1.941 -4.389 1.00 0.00 H new ATOM 294 N ALA X 19 22.135 3.085 -3.197 1.00 0.00 N ATOM 295 CA ALA X 19 21.255 2.937 -2.058 1.00 0.00 C ATOM 296 C ALA X 19 19.810 3.210 -2.462 1.00 0.00 C ATOM 297 O ALA X 19 18.884 2.600 -1.928 1.00 0.00 O ATOM 298 CB ALA X 19 21.687 3.927 -0.984 1.00 0.00 C ATOM 0 H ALA X 19 21.906 3.870 -3.807 1.00 0.00 H new ATOM 0 HA ALA X 19 21.316 1.917 -1.678 1.00 0.00 H new ATOM 0 HB1 ALA X 19 21.034 3.830 -0.116 1.00 0.00 H new ATOM 0 HB2 ALA X 19 22.716 3.719 -0.690 1.00 0.00 H new ATOM 0 HB3 ALA X 19 21.621 4.942 -1.377 1.00 0.00 H new ATOM 304 N GLN X 20 19.625 4.126 -3.408 1.00 0.00 N ATOM 305 CA GLN X 20 18.281 4.459 -3.867 1.00 0.00 C ATOM 306 C GLN X 20 17.759 3.377 -4.803 1.00 0.00 C ATOM 307 O GLN X 20 16.769 2.709 -4.505 1.00 0.00 O ATOM 308 CB GLN X 20 18.285 5.807 -4.590 1.00 0.00 C ATOM 309 CG GLN X 20 16.844 6.249 -4.850 1.00 0.00 C ATOM 310 CD GLN X 20 16.833 7.548 -5.649 1.00 0.00 C ATOM 311 OE1 GLN X 20 16.993 8.628 -5.083 1.00 0.00 O ATOM 312 NE2 GLN X 20 16.652 7.505 -6.941 1.00 0.00 N ATOM 0 H GLN X 20 20.376 4.644 -3.865 1.00 0.00 H new ATOM 0 HA GLN X 20 17.627 4.524 -2.997 1.00 0.00 H new ATOM 0 HB2 GLN X 20 18.803 6.553 -3.988 1.00 0.00 H new ATOM 0 HB3 GLN X 20 18.827 5.725 -5.532 1.00 0.00 H new ATOM 0 HG2 GLN X 20 16.309 5.472 -5.396 1.00 0.00 H new ATOM 0 HG3 GLN X 20 16.322 6.390 -3.904 1.00 0.00 H new ATOM 0 HE21 GLN X 20 16.520 6.608 -7.408 1.00 0.00 H new ATOM 0 HE22 GLN X 20 16.643 8.369 -7.484 1.00 0.00 H new ATOM 321 N ASP X 21 18.436 3.200 -5.932 1.00 0.00 N ATOM 322 CA ASP X 21 18.034 2.187 -6.899 1.00 0.00 C ATOM 323 C ASP X 21 17.996 0.812 -6.239 1.00 0.00 C ATOM 324 O ASP X 21 17.593 -0.175 -6.855 1.00 0.00 O ATOM 325 CB ASP X 21 19.018 2.167 -8.070 1.00 0.00 C ATOM 326 CG ASP X 21 18.600 1.107 -9.084 1.00 0.00 C ATOM 327 OD1 ASP X 21 17.581 1.297 -9.726 1.00 0.00 O ATOM 328 OD2 ASP X 21 19.306 0.118 -9.201 1.00 0.00 O ATOM 0 H ASP X 21 19.259 3.740 -6.198 1.00 0.00 H new ATOM 0 HA ASP X 21 17.038 2.431 -7.268 1.00 0.00 H new ATOM 0 HB2 ASP X 21 19.048 3.147 -8.547 1.00 0.00 H new ATOM 0 HB3 ASP X 21 20.024 1.958 -7.707 1.00 0.00 H new ATOM 333 N PHE X 22 18.434 0.757 -4.984 1.00 0.00 N ATOM 334 CA PHE X 22 18.464 -0.492 -4.242 1.00 0.00 C ATOM 335 C PHE X 22 17.375 -0.531 -3.172 1.00 0.00 C ATOM 336 O PHE X 22 16.404 -1.278 -3.287 1.00 0.00 O ATOM 337 CB PHE X 22 19.829 -0.647 -3.579 1.00 0.00 C ATOM 338 CG PHE X 22 20.040 -2.094 -3.243 1.00 0.00 C ATOM 339 CD1 PHE X 22 20.176 -3.027 -4.271 1.00 0.00 C ATOM 340 CD2 PHE X 22 20.084 -2.507 -1.908 1.00 0.00 C ATOM 341 CE1 PHE X 22 20.358 -4.374 -3.970 1.00 0.00 C ATOM 342 CE2 PHE X 22 20.266 -3.858 -1.603 1.00 0.00 C ATOM 343 CZ PHE X 22 20.403 -4.796 -2.635 1.00 0.00 C ATOM 0 H PHE X 22 18.772 1.566 -4.463 1.00 0.00 H new ATOM 0 HA PHE X 22 18.284 -1.310 -4.940 1.00 0.00 H new ATOM 0 HB2 PHE X 22 20.615 -0.296 -4.247 1.00 0.00 H new ATOM 0 HB3 PHE X 22 19.882 -0.038 -2.677 1.00 0.00 H new ATOM 0 HD1 PHE X 22 20.140 -2.704 -5.301 1.00 0.00 H new ATOM 0 HD2 PHE X 22 19.977 -1.783 -1.114 1.00 0.00 H new ATOM 0 HE1 PHE X 22 20.465 -5.095 -4.767 1.00 0.00 H new ATOM 0 HE2 PHE X 22 20.301 -4.179 -0.573 1.00 0.00 H new ATOM 0 HZ PHE X 22 20.543 -5.841 -2.402 1.00 0.00 H new ATOM 353 N VAL X 23 17.554 0.266 -2.121 1.00 0.00 N ATOM 354 CA VAL X 23 16.595 0.304 -1.022 1.00 0.00 C ATOM 355 C VAL X 23 15.183 0.612 -1.515 1.00 0.00 C ATOM 356 O VAL X 23 14.245 0.666 -0.719 1.00 0.00 O ATOM 357 CB VAL X 23 17.015 1.355 0.005 1.00 0.00 C ATOM 358 CG1 VAL X 23 15.987 1.404 1.136 1.00 0.00 C ATOM 359 CG2 VAL X 23 18.386 0.989 0.578 1.00 0.00 C ATOM 0 H VAL X 23 18.352 0.892 -2.008 1.00 0.00 H new ATOM 0 HA VAL X 23 16.587 -0.683 -0.560 1.00 0.00 H new ATOM 0 HB VAL X 23 17.071 2.331 -0.477 1.00 0.00 H new ATOM 0 HG11 VAL X 23 16.287 2.154 1.868 1.00 0.00 H new ATOM 0 HG12 VAL X 23 15.010 1.665 0.729 1.00 0.00 H new ATOM 0 HG13 VAL X 23 15.930 0.428 1.618 1.00 0.00 H new ATOM 0 HG21 VAL X 23 18.686 1.738 1.311 1.00 0.00 H new ATOM 0 HG22 VAL X 23 18.330 0.013 1.060 1.00 0.00 H new ATOM 0 HG23 VAL X 23 19.120 0.955 -0.227 1.00 0.00 H new ATOM 369 N GLN X 24 15.026 0.813 -2.819 1.00 0.00 N ATOM 370 CA GLN X 24 13.708 1.112 -3.364 1.00 0.00 C ATOM 371 C GLN X 24 12.942 -0.174 -3.646 1.00 0.00 C ATOM 372 O GLN X 24 11.722 -0.153 -3.808 1.00 0.00 O ATOM 373 CB GLN X 24 13.830 1.946 -4.644 1.00 0.00 C ATOM 374 CG GLN X 24 14.510 1.121 -5.736 1.00 0.00 C ATOM 375 CD GLN X 24 13.485 0.239 -6.439 1.00 0.00 C ATOM 376 OE1 GLN X 24 12.724 0.719 -7.281 1.00 0.00 O ATOM 377 NE2 GLN X 24 13.420 -1.025 -6.142 1.00 0.00 N ATOM 0 H GLN X 24 15.779 0.775 -3.506 1.00 0.00 H new ATOM 0 HA GLN X 24 13.157 1.691 -2.623 1.00 0.00 H new ATOM 0 HB2 GLN X 24 12.842 2.264 -4.977 1.00 0.00 H new ATOM 0 HB3 GLN X 24 14.406 2.850 -4.447 1.00 0.00 H new ATOM 0 HG2 GLN X 24 14.988 1.783 -6.458 1.00 0.00 H new ATOM 0 HG3 GLN X 24 15.295 0.503 -5.300 1.00 0.00 H new ATOM 0 HE21 GLN X 24 14.052 -1.418 -5.444 1.00 0.00 H new ATOM 0 HE22 GLN X 24 12.737 -1.624 -6.607 1.00 0.00 H new ATOM 386 N TRP X 25 13.656 -1.296 -3.674 1.00 0.00 N ATOM 387 CA TRP X 25 13.015 -2.583 -3.903 1.00 0.00 C ATOM 388 C TRP X 25 13.017 -3.365 -2.608 1.00 0.00 C ATOM 389 O TRP X 25 12.056 -4.060 -2.280 1.00 0.00 O ATOM 390 CB TRP X 25 13.768 -3.393 -4.939 1.00 0.00 C ATOM 391 CG TRP X 25 13.925 -4.759 -4.386 1.00 0.00 C ATOM 392 CD1 TRP X 25 13.055 -5.769 -4.551 1.00 0.00 C ATOM 393 CD2 TRP X 25 14.983 -5.256 -3.540 1.00 0.00 C ATOM 394 NE1 TRP X 25 13.537 -6.884 -3.876 1.00 0.00 N ATOM 395 CE2 TRP X 25 14.732 -6.609 -3.234 1.00 0.00 C ATOM 396 CE3 TRP X 25 16.134 -4.661 -3.028 1.00 0.00 C ATOM 397 CZ2 TRP X 25 15.613 -7.346 -2.435 1.00 0.00 C ATOM 398 CZ3 TRP X 25 17.015 -5.384 -2.233 1.00 0.00 C ATOM 399 CH2 TRP X 25 16.762 -6.729 -1.933 1.00 0.00 C ATOM 0 H TRP X 25 14.667 -1.339 -3.542 1.00 0.00 H new ATOM 0 HA TRP X 25 12.001 -2.402 -4.259 1.00 0.00 H new ATOM 0 HB2 TRP X 25 13.221 -3.418 -5.882 1.00 0.00 H new ATOM 0 HB3 TRP X 25 14.740 -2.946 -5.147 1.00 0.00 H new ATOM 0 HD1 TRP X 25 12.135 -5.722 -5.114 1.00 0.00 H new ATOM 0 HE1 TRP X 25 13.069 -7.790 -3.856 1.00 0.00 H new ATOM 0 HE3 TRP X 25 16.344 -3.625 -3.252 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 15.407 -8.382 -2.208 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 17.901 -4.906 -1.843 1.00 0.00 H new ATOM 0 HH2 TRP X 25 17.452 -7.286 -1.317 1.00 0.00 H new ATOM 410 N LEU X 26 14.118 -3.246 -1.877 1.00 0.00 N ATOM 411 CA LEU X 26 14.252 -3.950 -0.621 1.00 0.00 C ATOM 412 C LEU X 26 13.026 -3.692 0.250 1.00 0.00 C ATOM 413 O LEU X 26 12.573 -4.574 0.979 1.00 0.00 O ATOM 414 CB LEU X 26 15.514 -3.491 0.119 1.00 0.00 C ATOM 415 CG LEU X 26 15.766 -4.379 1.352 1.00 0.00 C ATOM 416 CD1 LEU X 26 16.440 -5.699 0.948 1.00 0.00 C ATOM 417 CD2 LEU X 26 16.678 -3.633 2.327 1.00 0.00 C ATOM 0 H LEU X 26 14.921 -2.672 -2.134 1.00 0.00 H new ATOM 0 HA LEU X 26 14.334 -5.017 -0.828 1.00 0.00 H new ATOM 0 HB2 LEU X 26 16.373 -3.536 -0.551 1.00 0.00 H new ATOM 0 HB3 LEU X 26 15.404 -2.451 0.428 1.00 0.00 H new ATOM 0 HG LEU X 26 14.808 -4.604 1.820 1.00 0.00 H new ATOM 0 HD11 LEU X 26 16.608 -6.309 1.836 1.00 0.00 H new ATOM 0 HD12 LEU X 26 15.796 -6.239 0.253 1.00 0.00 H new ATOM 0 HD13 LEU X 26 17.395 -5.488 0.468 1.00 0.00 H new ATOM 0 HD21 LEU X 26 16.861 -4.256 3.203 1.00 0.00 H new ATOM 0 HD22 LEU X 26 17.626 -3.407 1.838 1.00 0.00 H new ATOM 0 HD23 LEU X 26 16.198 -2.704 2.636 1.00 0.00 H new ATOM 429 N MET X 27 12.500 -2.470 0.174 1.00 0.00 N ATOM 430 CA MET X 27 11.334 -2.100 0.966 1.00 0.00 C ATOM 431 C MET X 27 10.049 -2.275 0.159 1.00 0.00 C ATOM 432 O MET X 27 8.961 -1.947 0.632 1.00 0.00 O ATOM 433 CB MET X 27 11.459 -0.647 1.427 1.00 0.00 C ATOM 434 CG MET X 27 11.307 0.286 0.223 1.00 0.00 C ATOM 435 SD MET X 27 9.626 0.954 0.185 1.00 0.00 S ATOM 436 CE MET X 27 9.818 1.971 -1.301 1.00 0.00 C ATOM 0 H MET X 27 12.861 -1.727 -0.424 1.00 0.00 H new ATOM 0 HA MET X 27 11.288 -2.756 1.835 1.00 0.00 H new ATOM 0 HB2 MET X 27 10.695 -0.424 2.172 1.00 0.00 H new ATOM 0 HB3 MET X 27 12.426 -0.488 1.904 1.00 0.00 H new ATOM 0 HG2 MET X 27 12.031 1.098 0.285 1.00 0.00 H new ATOM 0 HG3 MET X 27 11.515 -0.256 -0.699 1.00 0.00 H new ATOM 0 HE1 MET X 27 8.880 2.484 -1.514 1.00 0.00 H new ATOM 0 HE2 MET X 27 10.606 2.707 -1.139 1.00 0.00 H new ATOM 0 HE3 MET X 27 10.083 1.335 -2.145 1.00 0.00 H new