USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 216 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 35 THR OG1 : rot -86:sc= 1.2 USER MOD Set 1.2: A 37 THR OG1 : rot 180:sc= 1.09 USER MOD Set 2.1: A 23 GLN : amide:sc= -2 X(o=-3.9,f=-3.4!) USER MOD Set 2.2: A 28 THR OG1 : rot 70:sc= -1.89 USER MOD Single : A 20 MET CE :methyl 159:sc= -0.287 (180deg=-0.686) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.175 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -21.7! C(o=-22!,f=-23!) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.33 K(o=-0.33,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 204 N LEU A 15 3.993 -0.785 -1.844 1.00 0.00 N ATOM 205 CA LEU A 15 5.067 -1.783 -2.120 1.00 0.00 C ATOM 206 C LEU A 15 5.833 -1.393 -3.386 1.00 0.00 C ATOM 207 O LEU A 15 5.437 -0.491 -4.097 1.00 0.00 O ATOM 208 CB LEU A 15 4.334 -3.110 -2.331 1.00 0.00 C ATOM 209 CG LEU A 15 4.203 -3.840 -0.993 1.00 0.00 C ATOM 210 CD1 LEU A 15 5.583 -4.314 -0.532 1.00 0.00 C ATOM 211 CD2 LEU A 15 3.616 -2.889 0.051 1.00 0.00 C ATOM 0 HA LEU A 15 5.793 -1.842 -1.309 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.347 -2.929 -2.756 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.879 -3.729 -3.043 1.00 0.00 H new ATOM 0 HG LEU A 15 3.545 -4.701 -1.112 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.489 -4.834 0.421 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.002 -4.992 -1.276 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.242 -3.454 -0.413 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.522 -3.409 1.005 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.274 -2.028 0.170 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.633 -2.552 -0.276 1.00 0.00 H new ATOM 223 N PRO A 16 6.907 -2.094 -3.628 1.00 0.00 N ATOM 224 CA PRO A 16 7.734 -1.822 -4.828 1.00 0.00 C ATOM 225 C PRO A 16 6.988 -2.259 -6.092 1.00 0.00 C ATOM 226 O PRO A 16 5.819 -2.589 -6.048 1.00 0.00 O ATOM 227 CB PRO A 16 8.984 -2.670 -4.602 1.00 0.00 C ATOM 228 CG PRO A 16 8.543 -3.764 -3.683 1.00 0.00 C ATOM 229 CD PRO A 16 7.448 -3.193 -2.821 1.00 0.00 C ATOM 0 HA PRO A 16 7.968 -0.766 -4.964 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.364 -3.072 -5.541 1.00 0.00 H new ATOM 0 HB3 PRO A 16 9.787 -2.081 -4.159 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.181 -4.622 -4.249 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.374 -4.113 -3.071 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.685 -3.938 -2.597 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.835 -2.836 -1.867 1.00 0.00 H new ATOM 237 N ALA A 17 7.647 -2.259 -7.217 1.00 0.00 N ATOM 238 CA ALA A 17 6.963 -2.669 -8.477 1.00 0.00 C ATOM 239 C ALA A 17 7.067 -4.183 -8.677 1.00 0.00 C ATOM 240 O ALA A 17 8.146 -4.738 -8.752 1.00 0.00 O ATOM 241 CB ALA A 17 7.705 -1.929 -9.589 1.00 0.00 C ATOM 0 H ALA A 17 8.627 -1.994 -7.319 1.00 0.00 H new ATOM 0 HA ALA A 17 5.900 -2.428 -8.463 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.260 -2.179 -10.552 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.631 -0.854 -9.423 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.754 -2.225 -9.586 1.00 0.00 H new ATOM 247 N GLY A 18 5.951 -4.853 -8.770 1.00 0.00 N ATOM 248 CA GLY A 18 5.978 -6.329 -8.972 1.00 0.00 C ATOM 249 C GLY A 18 5.684 -7.041 -7.652 1.00 0.00 C ATOM 250 O GLY A 18 5.761 -8.246 -7.563 1.00 0.00 O ATOM 0 H GLY A 18 5.020 -4.441 -8.715 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.241 -6.616 -9.722 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.953 -6.635 -9.351 1.00 0.00 H new ATOM 254 N TRP A 19 5.346 -6.314 -6.623 1.00 0.00 N ATOM 255 CA TRP A 19 5.045 -6.973 -5.321 1.00 0.00 C ATOM 256 C TRP A 19 3.609 -6.655 -4.897 1.00 0.00 C ATOM 257 O TRP A 19 3.154 -5.535 -5.012 1.00 0.00 O ATOM 258 CB TRP A 19 6.051 -6.380 -4.338 1.00 0.00 C ATOM 259 CG TRP A 19 7.316 -7.175 -4.389 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.448 -6.791 -5.022 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.596 -8.480 -3.805 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.407 -7.775 -4.859 1.00 0.00 N ATOM 263 CE2 TRP A 19 8.929 -8.837 -4.117 1.00 0.00 C ATOM 264 CE3 TRP A 19 6.830 -9.380 -3.041 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.484 -10.043 -3.685 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.386 -10.595 -2.606 1.00 0.00 C ATOM 267 CH2 TRP A 19 8.710 -10.925 -2.928 1.00 0.00 C ATOM 0 H TRP A 19 5.265 -5.297 -6.627 1.00 0.00 H new ATOM 0 HA TRP A 19 5.126 -8.059 -5.370 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.252 -5.338 -4.589 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.641 -6.391 -3.328 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.581 -5.867 -5.566 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.352 -7.722 -5.240 1.00 0.00 H new ATOM 0 HE3 TRP A 19 5.809 -9.135 -2.788 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.505 -10.292 -3.935 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.790 -11.279 -2.020 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.131 -11.861 -2.591 1.00 0.00 H new ATOM 278 N MET A 20 2.887 -7.632 -4.420 1.00 0.00 N ATOM 279 CA MET A 20 1.477 -7.379 -4.004 1.00 0.00 C ATOM 280 C MET A 20 1.303 -7.614 -2.502 1.00 0.00 C ATOM 281 O MET A 20 2.145 -8.199 -1.849 1.00 0.00 O ATOM 282 CB MET A 20 0.643 -8.388 -4.794 1.00 0.00 C ATOM 283 CG MET A 20 1.029 -8.335 -6.273 1.00 0.00 C ATOM 284 SD MET A 20 -0.312 -7.572 -7.220 1.00 0.00 S ATOM 285 CE MET A 20 0.199 -5.852 -6.991 1.00 0.00 C ATOM 0 H MET A 20 3.211 -8.592 -4.300 1.00 0.00 H new ATOM 0 HA MET A 20 1.177 -6.349 -4.199 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.804 -9.392 -4.403 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.418 -8.167 -4.678 1.00 0.00 H new ATOM 0 HG2 MET A 20 1.949 -7.764 -6.400 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.225 -9.341 -6.645 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.244 -5.234 -7.772 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.136 -5.500 -6.015 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.285 -5.785 -7.048 1.00 0.00 H new ATOM 295 N ARG A 21 0.205 -7.169 -1.957 1.00 0.00 N ATOM 296 CA ARG A 21 -0.049 -7.368 -0.502 1.00 0.00 C ATOM 297 C ARG A 21 -1.333 -8.177 -0.316 1.00 0.00 C ATOM 298 O ARG A 21 -2.424 -7.682 -0.517 1.00 0.00 O ATOM 299 CB ARG A 21 -0.213 -5.959 0.070 1.00 0.00 C ATOM 300 CG ARG A 21 -0.010 -5.996 1.586 1.00 0.00 C ATOM 301 CD ARG A 21 -0.385 -4.638 2.183 1.00 0.00 C ATOM 302 NE ARG A 21 -1.123 -4.960 3.436 1.00 0.00 N ATOM 303 CZ ARG A 21 -0.843 -4.322 4.540 1.00 0.00 C ATOM 304 NH1 ARG A 21 0.384 -4.294 4.983 1.00 0.00 N ATOM 305 NH2 ARG A 21 -1.789 -3.712 5.200 1.00 0.00 N ATOM 0 H ARG A 21 -0.531 -6.673 -2.459 1.00 0.00 H new ATOM 0 HA ARG A 21 0.754 -7.912 -0.005 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.509 -5.283 -0.388 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.205 -5.573 -0.165 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.624 -6.781 2.027 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.028 -6.234 1.819 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.502 -4.039 2.390 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.005 -4.062 1.496 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.847 -5.679 3.432 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.124 -4.770 4.467 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.604 -3.796 5.845 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.748 -3.733 4.853 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.569 -3.214 6.063 1.00 0.00 H new ATOM 319 N VAL A 22 -1.216 -9.422 0.055 1.00 0.00 N ATOM 320 CA VAL A 22 -2.435 -10.258 0.236 1.00 0.00 C ATOM 321 C VAL A 22 -2.674 -10.553 1.717 1.00 0.00 C ATOM 322 O VAL A 22 -1.790 -10.418 2.539 1.00 0.00 O ATOM 323 CB VAL A 22 -2.142 -11.551 -0.521 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.443 -12.329 -0.723 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.528 -11.221 -1.885 1.00 0.00 C ATOM 0 H VAL A 22 -0.332 -9.895 0.240 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.330 -9.757 -0.132 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.441 -12.156 0.054 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.235 -13.252 -1.263 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.879 -12.567 0.247 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.144 -11.723 -1.297 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.320 -12.146 -2.424 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.227 -10.615 -2.461 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.600 -10.667 -1.742 1.00 0.00 H new ATOM 335 N GLN A 23 -3.865 -10.960 2.057 1.00 0.00 N ATOM 336 CA GLN A 23 -4.178 -11.275 3.481 1.00 0.00 C ATOM 337 C GLN A 23 -4.625 -12.735 3.604 1.00 0.00 C ATOM 338 O GLN A 23 -5.802 -13.029 3.668 1.00 0.00 O ATOM 339 CB GLN A 23 -5.320 -10.329 3.854 1.00 0.00 C ATOM 340 CG GLN A 23 -5.256 -10.014 5.351 1.00 0.00 C ATOM 341 CD GLN A 23 -5.296 -8.499 5.556 1.00 0.00 C ATOM 342 OE1 GLN A 23 -5.770 -7.770 4.706 1.00 0.00 O ATOM 343 NE2 GLN A 23 -4.816 -7.989 6.658 1.00 0.00 N ATOM 0 H GLN A 23 -4.640 -11.089 1.407 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.316 -11.147 4.136 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.247 -9.409 3.275 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.279 -10.785 3.609 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.093 -10.484 5.868 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.343 -10.426 5.781 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.418 -8.600 7.372 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -4.839 -6.980 6.805 1.00 0.00 H new ATOM 352 N ASP A 24 -3.697 -13.652 3.633 1.00 0.00 N ATOM 353 CA ASP A 24 -4.076 -15.089 3.746 1.00 0.00 C ATOM 354 C ASP A 24 -4.522 -15.413 5.172 1.00 0.00 C ATOM 355 O ASP A 24 -4.362 -14.621 6.079 1.00 0.00 O ATOM 356 CB ASP A 24 -2.811 -15.863 3.392 1.00 0.00 C ATOM 357 CG ASP A 24 -3.083 -16.762 2.184 1.00 0.00 C ATOM 358 OD1 ASP A 24 -4.013 -17.549 2.255 1.00 0.00 O ATOM 359 OD2 ASP A 24 -2.358 -16.649 1.210 1.00 0.00 O ATOM 0 H ASP A 24 -2.695 -13.469 3.583 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.908 -15.346 3.090 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.999 -15.171 3.168 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.491 -16.465 4.242 1.00 0.00 H new ATOM 364 N THR A 25 -5.080 -16.574 5.377 1.00 0.00 N ATOM 365 CA THR A 25 -5.536 -16.950 6.745 1.00 0.00 C ATOM 366 C THR A 25 -4.352 -16.936 7.715 1.00 0.00 C ATOM 367 O THR A 25 -4.519 -16.807 8.912 1.00 0.00 O ATOM 368 CB THR A 25 -6.097 -18.366 6.600 1.00 0.00 C ATOM 369 OG1 THR A 25 -6.505 -18.845 7.873 1.00 0.00 O ATOM 370 CG2 THR A 25 -5.020 -19.287 6.026 1.00 0.00 C ATOM 0 H THR A 25 -5.240 -17.278 4.657 1.00 0.00 H new ATOM 0 HA THR A 25 -6.279 -16.258 7.140 1.00 0.00 H new ATOM 0 HB THR A 25 -6.954 -18.350 5.927 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.866 -19.751 7.781 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.421 -20.295 5.923 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.709 -18.918 5.048 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.161 -19.305 6.697 1.00 0.00 H new ATOM 378 N SER A 26 -3.156 -17.066 7.208 1.00 0.00 N ATOM 379 CA SER A 26 -1.963 -17.058 8.103 1.00 0.00 C ATOM 380 C SER A 26 -1.577 -15.619 8.453 1.00 0.00 C ATOM 381 O SER A 26 -1.081 -15.343 9.528 1.00 0.00 O ATOM 382 CB SER A 26 -0.853 -17.730 7.295 1.00 0.00 C ATOM 383 OG SER A 26 -0.940 -19.139 7.459 1.00 0.00 O ATOM 0 H SER A 26 -2.953 -17.177 6.215 1.00 0.00 H new ATOM 0 HA SER A 26 -2.150 -17.576 9.044 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.946 -17.469 6.241 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.122 -17.373 7.628 1.00 0.00 H new ATOM 0 HG SER A 26 -0.231 -19.573 6.941 1.00 0.00 H new ATOM 389 N GLY A 27 -1.802 -14.701 7.555 1.00 0.00 N ATOM 390 CA GLY A 27 -1.448 -13.282 7.837 1.00 0.00 C ATOM 391 C GLY A 27 -1.263 -12.531 6.518 1.00 0.00 C ATOM 392 O GLY A 27 -1.330 -13.107 5.451 1.00 0.00 O ATOM 0 H GLY A 27 -2.216 -14.872 6.638 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.233 -12.811 8.429 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.532 -13.235 8.426 1.00 0.00 H new ATOM 396 N THR A 28 -1.028 -11.250 6.582 1.00 0.00 N ATOM 397 CA THR A 28 -0.837 -10.466 5.328 1.00 0.00 C ATOM 398 C THR A 28 0.597 -10.632 4.817 1.00 0.00 C ATOM 399 O THR A 28 1.541 -10.189 5.440 1.00 0.00 O ATOM 400 CB THR A 28 -1.103 -9.013 5.724 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.469 -8.868 6.090 1.00 0.00 O ATOM 402 CG2 THR A 28 -0.788 -8.092 4.544 1.00 0.00 C ATOM 0 H THR A 28 -0.960 -10.712 7.446 1.00 0.00 H new ATOM 0 HA THR A 28 -1.500 -10.796 4.528 1.00 0.00 H new ATOM 0 HB THR A 28 -0.468 -8.744 6.568 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.631 -9.330 6.939 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.978 -7.057 4.829 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.259 -8.204 4.264 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.420 -8.357 3.697 1.00 0.00 H new ATOM 410 N TYR A 29 0.770 -11.268 3.689 1.00 0.00 N ATOM 411 CA TYR A 29 2.148 -11.457 3.152 1.00 0.00 C ATOM 412 C TYR A 29 2.323 -10.687 1.842 1.00 0.00 C ATOM 413 O TYR A 29 1.631 -9.723 1.579 1.00 0.00 O ATOM 414 CB TYR A 29 2.287 -12.962 2.920 1.00 0.00 C ATOM 415 CG TYR A 29 1.355 -13.398 1.815 1.00 0.00 C ATOM 416 CD1 TYR A 29 0.030 -13.737 2.110 1.00 0.00 C ATOM 417 CD2 TYR A 29 1.819 -13.467 0.496 1.00 0.00 C ATOM 418 CE1 TYR A 29 -0.833 -14.145 1.086 1.00 0.00 C ATOM 419 CE2 TYR A 29 0.957 -13.874 -0.528 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.369 -14.213 -0.234 1.00 0.00 C ATOM 421 OH TYR A 29 -1.219 -14.614 -1.244 1.00 0.00 O ATOM 0 H TYR A 29 0.021 -11.663 3.120 1.00 0.00 H new ATOM 0 HA TYR A 29 2.908 -11.083 3.837 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.316 -13.205 2.657 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.056 -13.503 3.837 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.327 -13.684 3.128 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.842 -13.206 0.269 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.856 -14.407 1.314 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.315 -13.927 -1.546 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.739 -14.605 -2.098 1.00 0.00 H new ATOM 431 N TYR A 30 3.247 -11.101 1.020 1.00 0.00 N ATOM 432 CA TYR A 30 3.472 -10.389 -0.271 1.00 0.00 C ATOM 433 C TYR A 30 3.540 -11.388 -1.429 1.00 0.00 C ATOM 434 O TYR A 30 4.190 -12.411 -1.342 1.00 0.00 O ATOM 435 CB TYR A 30 4.817 -9.682 -0.100 1.00 0.00 C ATOM 436 CG TYR A 30 4.670 -8.545 0.881 1.00 0.00 C ATOM 437 CD1 TYR A 30 4.193 -7.302 0.446 1.00 0.00 C ATOM 438 CD2 TYR A 30 5.012 -8.731 2.226 1.00 0.00 C ATOM 439 CE1 TYR A 30 4.059 -6.246 1.355 1.00 0.00 C ATOM 440 CE2 TYR A 30 4.878 -7.675 3.135 1.00 0.00 C ATOM 441 CZ TYR A 30 4.402 -6.433 2.699 1.00 0.00 C ATOM 442 OH TYR A 30 4.270 -5.391 3.595 1.00 0.00 O ATOM 0 H TYR A 30 3.857 -11.902 1.186 1.00 0.00 H new ATOM 0 HA TYR A 30 2.666 -9.693 -0.502 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.568 -10.388 0.256 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.165 -9.304 -1.061 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.928 -7.158 -0.591 1.00 0.00 H new ATOM 0 HD2 TYR A 30 5.379 -9.689 2.562 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.691 -5.288 1.019 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.142 -7.818 4.172 1.00 0.00 H new ATOM 0 HH TYR A 30 4.550 -5.688 4.486 1.00 0.00 H new ATOM 452 N TRP A 31 2.880 -11.096 -2.516 1.00 0.00 N ATOM 453 CA TRP A 31 2.914 -12.025 -3.681 1.00 0.00 C ATOM 454 C TRP A 31 3.778 -11.429 -4.797 1.00 0.00 C ATOM 455 O TRP A 31 3.489 -10.374 -5.327 1.00 0.00 O ATOM 456 CB TRP A 31 1.455 -12.158 -4.127 1.00 0.00 C ATOM 457 CG TRP A 31 1.397 -12.684 -5.527 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.317 -13.500 -6.090 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.385 -12.442 -6.546 1.00 0.00 C ATOM 460 NE1 TRP A 31 1.933 -13.775 -7.391 1.00 0.00 N ATOM 461 CE2 TRP A 31 0.749 -13.145 -7.718 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.802 -11.688 -6.566 1.00 0.00 C ATOM 463 CZ2 TRP A 31 -0.037 -13.102 -8.870 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.595 -11.642 -7.724 1.00 0.00 C ATOM 465 CH2 TRP A 31 -1.213 -12.347 -8.873 1.00 0.00 C ATOM 0 H TRP A 31 2.319 -10.255 -2.648 1.00 0.00 H new ATOM 0 HA TRP A 31 3.345 -12.995 -3.432 1.00 0.00 H new ATOM 0 HB2 TRP A 31 0.920 -12.828 -3.455 1.00 0.00 H new ATOM 0 HB3 TRP A 31 0.959 -11.189 -4.072 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.205 -13.875 -5.604 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.460 -14.370 -8.030 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.105 -11.141 -5.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.261 -13.648 -9.753 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.505 -11.060 -7.729 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.827 -12.307 -9.761 1.00 0.00 H new ATOM 476 N HIS A 32 4.840 -12.097 -5.150 1.00 0.00 N ATOM 477 CA HIS A 32 5.734 -11.575 -6.223 1.00 0.00 C ATOM 478 C HIS A 32 5.149 -11.884 -7.606 1.00 0.00 C ATOM 479 O HIS A 32 5.105 -13.017 -8.042 1.00 0.00 O ATOM 480 CB HIS A 32 7.066 -12.298 -6.016 1.00 0.00 C ATOM 481 CG HIS A 32 8.199 -11.341 -6.271 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.516 -11.660 -5.979 1.00 0.00 N ATOM 483 CD2 HIS A 32 8.228 -10.071 -6.790 1.00 0.00 C ATOM 484 CE1 HIS A 32 10.274 -10.602 -6.322 1.00 0.00 C ATOM 485 NE2 HIS A 32 9.539 -9.606 -6.821 1.00 0.00 N ATOM 0 H HIS A 32 5.129 -12.985 -4.741 1.00 0.00 H new ATOM 0 HA HIS A 32 5.851 -10.492 -6.173 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.127 -12.688 -5.000 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.138 -13.152 -6.690 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.364 -9.516 -7.124 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.347 -10.564 -6.207 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.868 -8.699 -7.153 1.00 0.00 H new ATOM 493 N ILE A 33 4.693 -10.871 -8.286 1.00 0.00 N ATOM 494 CA ILE A 33 4.093 -11.054 -9.638 1.00 0.00 C ATOM 495 C ILE A 33 5.130 -11.490 -10.693 1.00 0.00 C ATOM 496 O ILE A 33 4.805 -12.256 -11.578 1.00 0.00 O ATOM 497 CB ILE A 33 3.541 -9.674 -9.992 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.540 -9.233 -8.921 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.840 -9.737 -11.350 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.927 -7.889 -9.317 1.00 0.00 C ATOM 0 H ILE A 33 4.711 -9.906 -7.957 1.00 0.00 H new ATOM 0 HA ILE A 33 3.338 -11.840 -9.629 1.00 0.00 H new ATOM 0 HB ILE A 33 4.361 -8.957 -10.039 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.757 -9.983 -8.809 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.039 -9.147 -7.956 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.446 -8.752 -11.602 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.553 -10.049 -12.113 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.021 -10.454 -11.304 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.214 -7.575 -8.554 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.715 -7.142 -9.406 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.414 -7.991 -10.273 1.00 0.00 H new ATOM 512 N PRO A 34 6.335 -10.972 -10.601 1.00 0.00 N ATOM 513 CA PRO A 34 7.374 -11.315 -11.607 1.00 0.00 C ATOM 514 C PRO A 34 7.882 -12.751 -11.435 1.00 0.00 C ATOM 515 O PRO A 34 7.746 -13.571 -12.320 1.00 0.00 O ATOM 516 CB PRO A 34 8.482 -10.300 -11.343 1.00 0.00 C ATOM 517 CG PRO A 34 8.306 -9.889 -9.917 1.00 0.00 C ATOM 518 CD PRO A 34 6.845 -10.046 -9.580 1.00 0.00 C ATOM 0 HA PRO A 34 6.994 -11.272 -12.628 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.466 -10.739 -11.507 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.399 -9.444 -12.013 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.920 -10.506 -9.261 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.624 -8.857 -9.773 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.709 -10.447 -8.576 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.324 -9.089 -9.614 1.00 0.00 H new ATOM 526 N THR A 35 8.476 -13.064 -10.317 1.00 0.00 N ATOM 527 CA THR A 35 8.994 -14.451 -10.123 1.00 0.00 C ATOM 528 C THR A 35 7.893 -15.364 -9.577 1.00 0.00 C ATOM 529 O THR A 35 7.984 -16.574 -9.653 1.00 0.00 O ATOM 530 CB THR A 35 10.133 -14.316 -9.111 1.00 0.00 C ATOM 531 OG1 THR A 35 10.573 -15.609 -8.721 1.00 0.00 O ATOM 532 CG2 THR A 35 9.642 -13.551 -7.883 1.00 0.00 C ATOM 0 H THR A 35 8.625 -12.427 -9.534 1.00 0.00 H new ATOM 0 HA THR A 35 9.333 -14.894 -11.059 1.00 0.00 H new ATOM 0 HB THR A 35 10.960 -13.772 -9.567 1.00 0.00 H new ATOM 0 HG1 THR A 35 10.015 -15.936 -7.985 1.00 0.00 H new ATOM 0 HG21 THR A 35 10.456 -13.456 -7.164 1.00 0.00 H new ATOM 0 HG22 THR A 35 9.306 -12.559 -8.183 1.00 0.00 H new ATOM 0 HG23 THR A 35 8.814 -14.092 -7.425 1.00 0.00 H new ATOM 540 N GLY A 36 6.854 -14.797 -9.031 1.00 0.00 N ATOM 541 CA GLY A 36 5.749 -15.637 -8.486 1.00 0.00 C ATOM 542 C GLY A 36 6.088 -16.076 -7.059 1.00 0.00 C ATOM 543 O GLY A 36 5.240 -16.550 -6.329 1.00 0.00 O ATOM 0 H GLY A 36 6.721 -13.790 -8.938 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.815 -15.074 -8.491 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.598 -16.511 -9.119 1.00 0.00 H new ATOM 547 N THR A 37 7.319 -15.923 -6.655 1.00 0.00 N ATOM 548 CA THR A 37 7.707 -16.333 -5.274 1.00 0.00 C ATOM 549 C THR A 37 6.878 -15.566 -4.246 1.00 0.00 C ATOM 550 O THR A 37 6.311 -14.538 -4.539 1.00 0.00 O ATOM 551 CB THR A 37 9.179 -15.952 -5.145 1.00 0.00 C ATOM 552 OG1 THR A 37 9.884 -16.379 -6.302 1.00 0.00 O ATOM 553 CG2 THR A 37 9.772 -16.619 -3.905 1.00 0.00 C ATOM 0 H THR A 37 8.073 -15.532 -7.220 1.00 0.00 H new ATOM 0 HA THR A 37 7.540 -17.396 -5.100 1.00 0.00 H new ATOM 0 HB THR A 37 9.267 -14.870 -5.049 1.00 0.00 H new ATOM 0 HG1 THR A 37 10.829 -16.132 -6.219 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.823 -16.347 -3.813 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.232 -16.285 -3.019 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.684 -17.702 -3.997 1.00 0.00 H new ATOM 561 N THR A 38 6.811 -16.056 -3.042 1.00 0.00 N ATOM 562 CA THR A 38 6.024 -15.346 -1.991 1.00 0.00 C ATOM 563 C THR A 38 6.929 -14.983 -0.810 1.00 0.00 C ATOM 564 O THR A 38 7.930 -15.625 -0.563 1.00 0.00 O ATOM 565 CB THR A 38 4.942 -16.336 -1.561 1.00 0.00 C ATOM 566 OG1 THR A 38 5.333 -17.653 -1.924 1.00 0.00 O ATOM 567 CG2 THR A 38 3.624 -15.983 -2.252 1.00 0.00 C ATOM 0 H THR A 38 7.266 -16.917 -2.737 1.00 0.00 H new ATOM 0 HA THR A 38 5.593 -14.414 -2.357 1.00 0.00 H new ATOM 0 HB THR A 38 4.809 -16.283 -0.480 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.640 -18.288 -1.647 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.852 -16.689 -1.946 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.325 -14.973 -1.971 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.755 -16.035 -3.333 1.00 0.00 H new ATOM 575 N GLN A 39 6.583 -13.961 -0.076 1.00 0.00 N ATOM 576 CA GLN A 39 7.423 -13.561 1.090 1.00 0.00 C ATOM 577 C GLN A 39 6.531 -13.106 2.247 1.00 0.00 C ATOM 578 O GLN A 39 5.323 -13.180 2.173 1.00 0.00 O ATOM 579 CB GLN A 39 8.280 -12.400 0.583 1.00 0.00 C ATOM 580 CG GLN A 39 9.427 -12.948 -0.268 1.00 0.00 C ATOM 581 CD GLN A 39 10.538 -11.901 -0.365 1.00 0.00 C ATOM 582 OE1 GLN A 39 10.313 -10.734 -0.112 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.737 -12.271 -0.723 1.00 0.00 N ATOM 0 H GLN A 39 5.756 -13.386 -0.233 1.00 0.00 H new ATOM 0 HA GLN A 39 8.034 -14.383 1.462 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.671 -11.714 -0.006 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.676 -11.832 1.424 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.815 -13.865 0.174 1.00 0.00 H new ATOM 0 HG3 GLN A 39 9.065 -13.203 -1.264 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.926 -13.251 -0.935 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.485 -11.581 -0.790 1.00 0.00 H new ATOM 592 N TRP A 40 7.115 -12.638 3.316 1.00 0.00 N ATOM 593 CA TRP A 40 6.290 -12.183 4.474 1.00 0.00 C ATOM 594 C TRP A 40 6.834 -10.863 5.033 1.00 0.00 C ATOM 595 O TRP A 40 6.325 -10.333 6.001 1.00 0.00 O ATOM 596 CB TRP A 40 6.420 -13.297 5.513 1.00 0.00 C ATOM 597 CG TRP A 40 5.819 -14.554 4.972 1.00 0.00 C ATOM 598 CD1 TRP A 40 6.476 -15.469 4.223 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.457 -15.050 5.123 1.00 0.00 C ATOM 600 NE1 TRP A 40 5.604 -16.495 3.904 1.00 0.00 N ATOM 601 CE2 TRP A 40 4.347 -16.282 4.436 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.317 -14.555 5.782 1.00 0.00 C ATOM 603 CZ2 TRP A 40 3.150 -16.998 4.403 1.00 0.00 C ATOM 604 CZ3 TRP A 40 2.111 -15.273 5.752 1.00 0.00 C ATOM 605 CH2 TRP A 40 2.027 -16.492 5.064 1.00 0.00 C ATOM 0 H TRP A 40 8.124 -12.551 3.439 1.00 0.00 H new ATOM 0 HA TRP A 40 5.252 -12.003 4.193 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.469 -13.459 5.759 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.917 -13.009 6.436 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.512 -15.409 3.923 1.00 0.00 H new ATOM 0 HE1 TRP A 40 5.858 -17.309 3.344 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.370 -13.617 6.314 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.091 -17.936 3.871 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.242 -14.884 6.262 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.096 -17.039 5.045 1.00 0.00 H new ATOM 616 N GLU A 41 7.861 -10.326 4.431 1.00 0.00 N ATOM 617 CA GLU A 41 8.431 -9.040 4.931 1.00 0.00 C ATOM 618 C GLU A 41 8.358 -7.972 3.837 1.00 0.00 C ATOM 619 O GLU A 41 8.230 -8.286 2.670 1.00 0.00 O ATOM 620 CB GLU A 41 9.888 -9.358 5.274 1.00 0.00 C ATOM 621 CG GLU A 41 9.940 -10.555 6.224 1.00 0.00 C ATOM 622 CD GLU A 41 11.204 -10.472 7.082 1.00 0.00 C ATOM 623 OE1 GLU A 41 11.953 -9.525 6.908 1.00 0.00 O ATOM 624 OE2 GLU A 41 11.401 -11.357 7.898 1.00 0.00 O ATOM 0 H GLU A 41 8.330 -10.721 3.616 1.00 0.00 H new ATOM 0 HA GLU A 41 7.886 -8.653 5.792 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.447 -9.578 4.364 1.00 0.00 H new ATOM 0 HB3 GLU A 41 10.361 -8.492 5.737 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.056 -10.566 6.861 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.934 -11.485 5.655 1.00 0.00 H new ATOM 631 N PRO A 42 8.441 -6.738 4.255 1.00 0.00 N ATOM 632 CA PRO A 42 8.384 -5.604 3.300 1.00 0.00 C ATOM 633 C PRO A 42 9.683 -5.518 2.494 1.00 0.00 C ATOM 634 O PRO A 42 10.724 -5.186 3.025 1.00 0.00 O ATOM 635 CB PRO A 42 8.223 -4.384 4.204 1.00 0.00 C ATOM 636 CG PRO A 42 8.800 -4.799 5.520 1.00 0.00 C ATOM 637 CD PRO A 42 8.596 -6.287 5.642 1.00 0.00 C ATOM 0 HA PRO A 42 7.580 -5.697 2.570 1.00 0.00 H new ATOM 0 HB2 PRO A 42 8.748 -3.520 3.798 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.175 -4.102 4.304 1.00 0.00 H new ATOM 0 HG2 PRO A 42 9.860 -4.550 5.572 1.00 0.00 H new ATOM 0 HG3 PRO A 42 8.308 -4.274 6.339 1.00 0.00 H new ATOM 0 HD2 PRO A 42 9.446 -6.768 6.126 1.00 0.00 H new ATOM 0 HD3 PRO A 42 7.715 -6.522 6.239 1.00 0.00 H new ATOM 645 N PRO A 43 9.575 -5.823 1.229 1.00 0.00 N ATOM 646 CA PRO A 43 10.755 -5.782 0.332 1.00 0.00 C ATOM 647 C PRO A 43 11.132 -4.332 0.015 1.00 0.00 C ATOM 648 O PRO A 43 10.419 -3.632 -0.675 1.00 0.00 O ATOM 649 CB PRO A 43 10.276 -6.506 -0.923 1.00 0.00 C ATOM 650 CG PRO A 43 8.787 -6.353 -0.917 1.00 0.00 C ATOM 651 CD PRO A 43 8.355 -6.230 0.522 1.00 0.00 C ATOM 0 HA PRO A 43 11.643 -6.239 0.768 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.714 -6.070 -1.821 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.564 -7.557 -0.906 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.489 -5.471 -1.484 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.310 -7.212 -1.389 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.562 -5.491 0.638 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.969 -7.175 0.904 1.00 0.00 H new