USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=10 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 32 HIS :FLIP no HD1:sc= -8.12! C(o=-12!,f=-10!) USER MOD Set 1.2: A 35 THR OG1 : rot 125:sc= -2.28! USER MOD Set 1.3: A 37 THR OG1 : rot 180:sc= -0.066 USER MOD Single : A 20 MET CE :methyl 137:sc= -2.26 (180deg=-4.86!) USER MOD Single : A 23 GLN : amide:sc= -0.0879 K(o=-0.088,f=-2.2!) 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 28 THR OG1 : rot 180:sc= -0.999 USER MOD Single : A 29 TYR OH : rot 180:sc= -1.08 USER MOD Single : A 30 TYR OH : rot 180:sc= -0.844 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.00989 USER MOD Single : A 39 GLN : amide:sc= -1.04 K(o=-1,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 204 N LEU A 15 3.781 -0.970 -2.129 1.00 0.00 N ATOM 205 CA LEU A 15 4.918 -1.913 -2.341 1.00 0.00 C ATOM 206 C LEU A 15 5.731 -1.493 -3.570 1.00 0.00 C ATOM 207 O LEU A 15 5.317 -0.635 -4.324 1.00 0.00 O ATOM 208 CB LEU A 15 4.260 -3.274 -2.572 1.00 0.00 C ATOM 209 CG LEU A 15 3.966 -3.941 -1.226 1.00 0.00 C ATOM 210 CD1 LEU A 15 5.274 -4.159 -0.462 1.00 0.00 C ATOM 211 CD2 LEU A 15 3.041 -3.040 -0.404 1.00 0.00 C ATOM 0 HA LEU A 15 5.607 -1.930 -1.496 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.336 -3.151 -3.137 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.916 -3.909 -3.168 1.00 0.00 H new ATOM 0 HG LEU A 15 3.483 -4.903 -1.397 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.061 -4.634 0.496 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.934 -4.800 -1.046 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.760 -3.198 -0.291 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.830 -3.513 0.555 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.525 -2.078 -0.235 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.108 -2.886 -0.945 1.00 0.00 H new ATOM 223 N PRO A 16 6.867 -2.119 -3.730 1.00 0.00 N ATOM 224 CA PRO A 16 7.749 -1.809 -4.883 1.00 0.00 C ATOM 225 C PRO A 16 7.124 -2.313 -6.187 1.00 0.00 C ATOM 226 O PRO A 16 5.939 -2.567 -6.260 1.00 0.00 O ATOM 227 CB PRO A 16 9.037 -2.562 -4.561 1.00 0.00 C ATOM 228 CG PRO A 16 8.617 -3.668 -3.650 1.00 0.00 C ATOM 229 CD PRO A 16 7.432 -3.163 -2.868 1.00 0.00 C ATOM 0 HA PRO A 16 7.913 -0.741 -5.024 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.504 -2.951 -5.466 1.00 0.00 H new ATOM 0 HB3 PRO A 16 9.767 -1.910 -4.081 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.353 -4.559 -4.220 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.431 -3.948 -2.981 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.711 -3.957 -2.676 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.732 -2.764 -1.899 1.00 0.00 H new ATOM 237 N ALA A 17 7.911 -2.452 -7.217 1.00 0.00 N ATOM 238 CA ALA A 17 7.359 -2.931 -8.517 1.00 0.00 C ATOM 239 C ALA A 17 7.449 -4.458 -8.614 1.00 0.00 C ATOM 240 O ALA A 17 8.514 -5.035 -8.512 1.00 0.00 O ATOM 241 CB ALA A 17 8.236 -2.273 -9.583 1.00 0.00 C ATOM 0 H ALA A 17 8.912 -2.255 -7.216 1.00 0.00 H new ATOM 0 HA ALA A 17 6.306 -2.674 -8.634 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.894 -2.576 -10.573 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.168 -1.189 -9.491 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.271 -2.585 -9.446 1.00 0.00 H new ATOM 247 N GLY A 18 6.338 -5.113 -8.817 1.00 0.00 N ATOM 248 CA GLY A 18 6.354 -6.599 -8.929 1.00 0.00 C ATOM 249 C GLY A 18 6.046 -7.230 -7.570 1.00 0.00 C ATOM 250 O GLY A 18 6.124 -8.430 -7.404 1.00 0.00 O ATOM 0 H GLY A 18 5.418 -4.682 -8.910 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.619 -6.924 -9.665 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.329 -6.935 -9.282 1.00 0.00 H new ATOM 254 N TRP A 19 5.698 -6.438 -6.596 1.00 0.00 N ATOM 255 CA TRP A 19 5.381 -7.005 -5.257 1.00 0.00 C ATOM 256 C TRP A 19 3.941 -6.649 -4.875 1.00 0.00 C ATOM 257 O TRP A 19 3.497 -5.535 -5.068 1.00 0.00 O ATOM 258 CB TRP A 19 6.379 -6.350 -4.307 1.00 0.00 C ATOM 259 CG TRP A 19 7.662 -7.117 -4.334 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.793 -6.714 -4.956 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.964 -8.411 -3.734 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.772 -7.674 -4.772 1.00 0.00 N ATOM 263 CE2 TRP A 19 9.309 -8.741 -4.026 1.00 0.00 C ATOM 264 CE3 TRP A 19 7.209 -9.321 -2.972 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.885 -9.930 -3.577 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.786 -10.521 -2.520 1.00 0.00 C ATOM 267 CH2 TRP A 19 9.121 -10.823 -2.822 1.00 0.00 C ATOM 0 H TRP A 19 5.619 -5.424 -6.669 1.00 0.00 H new ATOM 0 HA TRP A 19 5.457 -8.092 -5.228 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.554 -5.315 -4.602 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.975 -6.329 -3.295 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.913 -5.793 -5.507 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.720 -7.603 -5.142 1.00 0.00 H new ATOM 0 HE3 TRP A 19 6.180 -9.097 -2.733 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.914 -10.158 -3.812 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 7.197 -11.214 -1.937 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.559 -11.746 -2.471 1.00 0.00 H new ATOM 278 N MET A 20 3.204 -7.588 -4.349 1.00 0.00 N ATOM 279 CA MET A 20 1.790 -7.296 -3.975 1.00 0.00 C ATOM 280 C MET A 20 1.553 -7.526 -2.487 1.00 0.00 C ATOM 281 O MET A 20 2.385 -8.057 -1.780 1.00 0.00 O ATOM 282 CB MET A 20 0.952 -8.283 -4.785 1.00 0.00 C ATOM 283 CG MET A 20 -0.531 -8.095 -4.468 1.00 0.00 C ATOM 284 SD MET A 20 -1.528 -8.858 -5.771 1.00 0.00 S ATOM 285 CE MET A 20 -1.218 -7.615 -7.049 1.00 0.00 C ATOM 0 H MET A 20 3.517 -8.541 -4.162 1.00 0.00 H new ATOM 0 HA MET A 20 1.535 -6.256 -4.179 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.126 -8.132 -5.850 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.255 -9.304 -4.554 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.768 -8.545 -3.504 1.00 0.00 H new ATOM 0 HG3 MET A 20 -0.766 -7.033 -4.390 1.00 0.00 H new ATOM 0 HE1 MET A 20 -1.029 -8.111 -8.001 1.00 0.00 H new ATOM 0 HE2 MET A 20 -2.089 -6.966 -7.144 1.00 0.00 H new ATOM 0 HE3 MET A 20 -0.349 -7.018 -6.773 1.00 0.00 H new ATOM 295 N ARG A 21 0.405 -7.137 -2.025 1.00 0.00 N ATOM 296 CA ARG A 21 0.060 -7.332 -0.587 1.00 0.00 C ATOM 297 C ARG A 21 -1.210 -8.181 -0.470 1.00 0.00 C ATOM 298 O ARG A 21 -2.295 -7.731 -0.782 1.00 0.00 O ATOM 299 CB ARG A 21 -0.183 -5.928 -0.034 1.00 0.00 C ATOM 300 CG ARG A 21 -0.544 -6.025 1.451 1.00 0.00 C ATOM 301 CD ARG A 21 -0.445 -4.640 2.093 1.00 0.00 C ATOM 302 NE ARG A 21 -0.807 -4.852 3.523 1.00 0.00 N ATOM 303 CZ ARG A 21 -1.979 -4.479 3.963 1.00 0.00 C ATOM 304 NH1 ARG A 21 -3.060 -5.049 3.505 1.00 0.00 N ATOM 305 NH2 ARG A 21 -2.068 -3.538 4.862 1.00 0.00 N ATOM 0 H ARG A 21 -0.320 -6.687 -2.584 1.00 0.00 H new ATOM 0 HA ARG A 21 0.848 -7.848 -0.039 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.708 -5.314 -0.164 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.988 -5.442 -0.585 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.554 -6.419 1.565 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.128 -6.720 1.955 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.561 -4.231 1.997 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.123 -3.934 1.615 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.139 -5.289 4.159 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.990 -5.786 2.803 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.975 -4.758 3.849 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.223 -3.094 5.221 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.983 -3.246 5.206 1.00 0.00 H new ATOM 319 N VAL A 22 -1.090 -9.404 -0.032 1.00 0.00 N ATOM 320 CA VAL A 22 -2.302 -10.266 0.091 1.00 0.00 C ATOM 321 C VAL A 22 -2.594 -10.583 1.557 1.00 0.00 C ATOM 322 O VAL A 22 -1.752 -10.437 2.420 1.00 0.00 O ATOM 323 CB VAL A 22 -1.961 -11.549 -0.661 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.215 -12.417 -0.789 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.433 -11.202 -2.055 1.00 0.00 C ATOM 0 H VAL A 22 -0.212 -9.843 0.245 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.187 -9.773 -0.311 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.196 -12.098 -0.111 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -2.970 -13.333 -1.326 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.587 -12.667 0.204 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -3.982 -11.869 -1.336 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.190 -12.120 -2.591 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.195 -10.651 -2.606 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.537 -10.588 -1.962 1.00 0.00 H new ATOM 335 N GLN A 23 -3.788 -11.027 1.834 1.00 0.00 N ATOM 336 CA GLN A 23 -4.158 -11.372 3.237 1.00 0.00 C ATOM 337 C GLN A 23 -4.586 -12.840 3.314 1.00 0.00 C ATOM 338 O GLN A 23 -5.606 -13.226 2.778 1.00 0.00 O ATOM 339 CB GLN A 23 -5.330 -10.449 3.576 1.00 0.00 C ATOM 340 CG GLN A 23 -4.862 -9.375 4.561 1.00 0.00 C ATOM 341 CD GLN A 23 -5.895 -8.248 4.617 1.00 0.00 C ATOM 342 OE1 GLN A 23 -6.708 -8.108 3.726 1.00 0.00 O ATOM 343 NE2 GLN A 23 -5.896 -7.432 5.637 1.00 0.00 N ATOM 0 H GLN A 23 -4.528 -11.167 1.146 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.329 -11.243 3.932 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.715 -9.983 2.669 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.147 -11.025 4.010 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.728 -9.809 5.552 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.894 -8.980 4.252 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.213 -7.550 6.385 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -6.580 -6.677 5.685 1.00 0.00 H new ATOM 352 N ASP A 24 -3.817 -13.662 3.971 1.00 0.00 N ATOM 353 CA ASP A 24 -4.188 -15.103 4.070 1.00 0.00 C ATOM 354 C ASP A 24 -4.497 -15.478 5.522 1.00 0.00 C ATOM 355 O ASP A 24 -4.466 -14.646 6.408 1.00 0.00 O ATOM 356 CB ASP A 24 -2.962 -15.860 3.565 1.00 0.00 C ATOM 357 CG ASP A 24 -3.345 -16.695 2.343 1.00 0.00 C ATOM 358 OD1 ASP A 24 -3.505 -16.117 1.281 1.00 0.00 O ATOM 359 OD2 ASP A 24 -3.471 -17.900 2.488 1.00 0.00 O ATOM 0 H ASP A 24 -2.951 -13.401 4.442 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.081 -15.340 3.491 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.170 -15.158 3.305 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.571 -16.505 4.351 1.00 0.00 H new ATOM 364 N THR A 25 -4.800 -16.722 5.771 1.00 0.00 N ATOM 365 CA THR A 25 -5.117 -17.151 7.164 1.00 0.00 C ATOM 366 C THR A 25 -3.882 -17.015 8.059 1.00 0.00 C ATOM 367 O THR A 25 -3.988 -16.874 9.261 1.00 0.00 O ATOM 368 CB THR A 25 -5.534 -18.618 7.042 1.00 0.00 C ATOM 369 OG1 THR A 25 -6.104 -19.050 8.271 1.00 0.00 O ATOM 370 CG2 THR A 25 -4.310 -19.474 6.717 1.00 0.00 C ATOM 0 H THR A 25 -4.842 -17.462 5.070 1.00 0.00 H new ATOM 0 HA THR A 25 -5.900 -16.540 7.614 1.00 0.00 H new ATOM 0 HB THR A 25 -6.268 -18.722 6.243 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.373 -19.989 8.194 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.609 -20.519 6.631 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.874 -19.142 5.775 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.573 -19.372 7.514 1.00 0.00 H new ATOM 378 N SER A 26 -2.711 -17.053 7.484 1.00 0.00 N ATOM 379 CA SER A 26 -1.474 -16.923 8.308 1.00 0.00 C ATOM 380 C SER A 26 -1.147 -15.446 8.537 1.00 0.00 C ATOM 381 O SER A 26 -0.395 -15.096 9.425 1.00 0.00 O ATOM 382 CB SER A 26 -0.375 -17.593 7.485 1.00 0.00 C ATOM 383 OG SER A 26 -0.010 -18.820 8.103 1.00 0.00 O ATOM 0 H SER A 26 -2.557 -17.168 6.482 1.00 0.00 H new ATOM 0 HA SER A 26 -1.583 -17.382 9.291 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.725 -17.774 6.469 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.492 -16.937 7.412 1.00 0.00 H new ATOM 0 HG SER A 26 0.694 -19.254 7.577 1.00 0.00 H new ATOM 389 N GLY A 27 -1.708 -14.575 7.741 1.00 0.00 N ATOM 390 CA GLY A 27 -1.429 -13.122 7.915 1.00 0.00 C ATOM 391 C GLY A 27 -1.237 -12.471 6.543 1.00 0.00 C ATOM 392 O GLY A 27 -1.230 -13.135 5.525 1.00 0.00 O ATOM 0 H GLY A 27 -2.346 -14.807 6.980 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.253 -12.643 8.444 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.536 -12.983 8.524 1.00 0.00 H new ATOM 396 N THR A 28 -1.079 -11.177 6.508 1.00 0.00 N ATOM 397 CA THR A 28 -0.886 -10.485 5.203 1.00 0.00 C ATOM 398 C THR A 28 0.567 -10.627 4.741 1.00 0.00 C ATOM 399 O THR A 28 1.483 -10.164 5.392 1.00 0.00 O ATOM 400 CB THR A 28 -1.223 -9.019 5.478 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.492 -8.939 6.114 1.00 0.00 O ATOM 402 CG2 THR A 28 -1.261 -8.244 4.161 1.00 0.00 C ATOM 0 H THR A 28 -1.075 -10.569 7.327 1.00 0.00 H new ATOM 0 HA THR A 28 -1.512 -10.904 4.415 1.00 0.00 H new ATOM 0 HB THR A 28 -0.461 -8.587 6.127 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.710 -8.000 6.293 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.501 -7.200 4.360 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.288 -8.306 3.674 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.021 -8.673 3.508 1.00 0.00 H new ATOM 410 N TYR A 29 0.786 -11.266 3.624 1.00 0.00 N ATOM 411 CA TYR A 29 2.181 -11.437 3.125 1.00 0.00 C ATOM 412 C TYR A 29 2.373 -10.666 1.817 1.00 0.00 C ATOM 413 O TYR A 29 1.712 -9.678 1.565 1.00 0.00 O ATOM 414 CB TYR A 29 2.343 -12.941 2.897 1.00 0.00 C ATOM 415 CG TYR A 29 1.396 -13.400 1.814 1.00 0.00 C ATOM 416 CD1 TYR A 29 0.082 -13.758 2.137 1.00 0.00 C ATOM 417 CD2 TYR A 29 1.834 -13.474 0.487 1.00 0.00 C ATOM 418 CE1 TYR A 29 -0.793 -14.189 1.133 1.00 0.00 C ATOM 419 CE2 TYR A 29 0.959 -13.905 -0.517 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.355 -14.262 -0.195 1.00 0.00 C ATOM 421 OH TYR A 29 -1.218 -14.687 -1.184 1.00 0.00 O ATOM 0 H TYR A 29 0.061 -11.677 3.036 1.00 0.00 H new ATOM 0 HA TYR A 29 2.921 -11.054 3.828 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.371 -13.166 2.613 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.142 -13.482 3.822 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.257 -13.702 3.161 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.848 -13.198 0.237 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.807 -14.465 1.383 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.298 -13.962 -1.541 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.755 -14.678 -2.048 1.00 0.00 H new ATOM 431 N TYR A 30 3.277 -11.104 0.981 1.00 0.00 N ATOM 432 CA TYR A 30 3.506 -10.384 -0.305 1.00 0.00 C ATOM 433 C TYR A 30 3.565 -11.373 -1.473 1.00 0.00 C ATOM 434 O TYR A 30 4.150 -12.433 -1.375 1.00 0.00 O ATOM 435 CB TYR A 30 4.857 -9.686 -0.132 1.00 0.00 C ATOM 436 CG TYR A 30 4.721 -8.553 0.858 1.00 0.00 C ATOM 437 CD1 TYR A 30 4.280 -7.296 0.426 1.00 0.00 C ATOM 438 CD2 TYR A 30 5.041 -8.758 2.205 1.00 0.00 C ATOM 439 CE1 TYR A 30 4.157 -6.245 1.342 1.00 0.00 C ATOM 440 CE2 TYR A 30 4.918 -7.706 3.121 1.00 0.00 C ATOM 441 CZ TYR A 30 4.477 -6.450 2.691 1.00 0.00 C ATOM 442 OH TYR A 30 4.357 -5.413 3.593 1.00 0.00 O ATOM 0 H TYR A 30 3.864 -11.925 1.132 1.00 0.00 H new ATOM 0 HA TYR A 30 2.703 -9.681 -0.527 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.604 -10.399 0.217 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.205 -9.304 -1.091 1.00 0.00 H new ATOM 0 HD1 TYR A 30 4.035 -7.138 -0.614 1.00 0.00 H new ATOM 0 HD2 TYR A 30 5.383 -9.727 2.538 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.815 -5.276 1.009 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.164 -7.864 4.161 1.00 0.00 H new ATOM 0 HH TYR A 30 4.617 -5.724 4.485 1.00 0.00 H new ATOM 452 N TRP A 31 2.968 -11.027 -2.583 1.00 0.00 N ATOM 453 CA TRP A 31 2.996 -11.940 -3.763 1.00 0.00 C ATOM 454 C TRP A 31 3.871 -11.335 -4.863 1.00 0.00 C ATOM 455 O TRP A 31 3.639 -10.237 -5.324 1.00 0.00 O ATOM 456 CB TRP A 31 1.542 -12.044 -4.224 1.00 0.00 C ATOM 457 CG TRP A 31 1.487 -12.618 -5.605 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.463 -13.358 -6.182 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.419 -12.513 -6.590 1.00 0.00 C ATOM 460 NE1 TRP A 31 2.063 -13.710 -7.459 1.00 0.00 N ATOM 461 CE2 TRP A 31 0.809 -13.213 -7.756 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.839 -11.883 -6.585 1.00 0.00 C ATOM 463 CZ2 TRP A 31 -0.017 -13.286 -8.877 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.674 -11.955 -7.712 1.00 0.00 C ATOM 465 CH2 TRP A 31 -1.264 -12.655 -8.856 1.00 0.00 C ATOM 0 H TRP A 31 2.463 -10.152 -2.723 1.00 0.00 H new ATOM 0 HA TRP A 31 3.411 -12.919 -3.524 1.00 0.00 H new ATOM 0 HB2 TRP A 31 0.977 -12.673 -3.536 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.076 -11.059 -4.211 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.401 -13.629 -5.721 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.625 -14.268 -8.102 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.164 -11.341 -5.709 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.304 -13.826 -9.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.638 -11.468 -7.698 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.911 -12.706 -9.719 1.00 0.00 H new ATOM 476 N HIS A 32 4.877 -12.045 -5.285 1.00 0.00 N ATOM 477 CA HIS A 32 5.771 -11.514 -6.349 1.00 0.00 C ATOM 478 C HIS A 32 5.130 -11.711 -7.726 1.00 0.00 C ATOM 479 O HIS A 32 5.101 -12.797 -8.266 1.00 0.00 O ATOM 480 CB HIS A 32 7.066 -12.319 -6.218 1.00 0.00 C ATOM 481 CG HIS A 32 8.230 -11.497 -6.707 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.424 -11.856 -7.279 1.00 0.00 N flip ATOM 483 CD2 HIS A 32 8.249 -10.112 -6.632 1.00 0.00 C flip ATOM 484 CE1 HIS A 32 10.174 -10.717 -7.556 1.00 0.00 C flip ATOM 485 NE2 HIS A 32 9.420 -9.695 -7.147 1.00 0.00 N flip ATOM 0 H HIS A 32 5.120 -12.973 -4.938 1.00 0.00 H new ATOM 0 HA HIS A 32 5.954 -10.445 -6.245 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.223 -12.606 -5.178 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.992 -13.241 -6.795 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.467 -9.483 -6.233 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.155 -10.670 -8.005 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.698 -8.716 -7.216 1.00 0.00 H new ATOM 493 N ILE A 33 4.607 -10.657 -8.286 1.00 0.00 N ATOM 494 CA ILE A 33 3.950 -10.742 -9.619 1.00 0.00 C ATOM 495 C ILE A 33 4.932 -11.144 -10.735 1.00 0.00 C ATOM 496 O ILE A 33 4.556 -11.864 -11.638 1.00 0.00 O ATOM 497 CB ILE A 33 3.416 -9.331 -9.866 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.247 -9.063 -8.913 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.938 -9.212 -11.313 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.585 -7.731 -9.271 1.00 0.00 C ATOM 0 H ILE A 33 4.607 -9.726 -7.870 1.00 0.00 H new ATOM 0 HA ILE A 33 3.174 -11.507 -9.629 1.00 0.00 H new ATOM 0 HB ILE A 33 4.207 -8.602 -9.689 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.519 -9.871 -8.979 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.603 -9.038 -7.883 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.557 -8.206 -11.489 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.771 -9.408 -11.989 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.145 -9.937 -11.495 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.754 -7.543 -8.591 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.315 -6.926 -9.182 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.214 -7.773 -10.295 1.00 0.00 H new ATOM 512 N PRO A 34 6.149 -10.655 -10.669 1.00 0.00 N ATOM 513 CA PRO A 34 7.137 -10.977 -11.731 1.00 0.00 C ATOM 514 C PRO A 34 7.614 -12.431 -11.633 1.00 0.00 C ATOM 515 O PRO A 34 7.411 -13.217 -12.537 1.00 0.00 O ATOM 516 CB PRO A 34 8.279 -10.000 -11.470 1.00 0.00 C ATOM 517 CG PRO A 34 8.173 -9.650 -10.021 1.00 0.00 C ATOM 518 CD PRO A 34 6.722 -9.780 -9.634 1.00 0.00 C ATOM 0 HA PRO A 34 6.720 -10.881 -12.734 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.244 -10.453 -11.696 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.189 -9.113 -12.097 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.792 -10.315 -9.419 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.529 -8.635 -9.844 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.612 -10.214 -8.640 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.227 -8.809 -9.614 1.00 0.00 H new ATOM 526 N THR A 35 8.252 -12.797 -10.556 1.00 0.00 N ATOM 527 CA THR A 35 8.742 -14.201 -10.429 1.00 0.00 C ATOM 528 C THR A 35 7.650 -15.106 -9.853 1.00 0.00 C ATOM 529 O THR A 35 7.527 -16.257 -10.223 1.00 0.00 O ATOM 530 CB THR A 35 9.930 -14.121 -9.478 1.00 0.00 C ATOM 531 OG1 THR A 35 10.426 -12.790 -9.452 1.00 0.00 O ATOM 532 CG2 THR A 35 11.031 -15.070 -9.953 1.00 0.00 C ATOM 0 H THR A 35 8.455 -12.190 -9.762 1.00 0.00 H new ATOM 0 HA THR A 35 9.018 -14.625 -11.394 1.00 0.00 H new ATOM 0 HB THR A 35 9.613 -14.410 -8.476 1.00 0.00 H new ATOM 0 HG1 THR A 35 10.437 -12.463 -8.528 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.880 -15.012 -9.272 1.00 0.00 H new ATOM 0 HG22 THR A 35 10.649 -16.091 -9.970 1.00 0.00 H new ATOM 0 HG23 THR A 35 11.350 -14.785 -10.956 1.00 0.00 H new ATOM 540 N GLY A 36 6.854 -14.600 -8.952 1.00 0.00 N ATOM 541 CA GLY A 36 5.773 -15.440 -8.361 1.00 0.00 C ATOM 542 C GLY A 36 6.172 -15.882 -6.953 1.00 0.00 C ATOM 543 O GLY A 36 5.382 -16.449 -6.224 1.00 0.00 O ATOM 0 H GLY A 36 6.904 -13.644 -8.600 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.841 -14.876 -8.325 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.594 -16.313 -8.989 1.00 0.00 H new ATOM 547 N THR A 37 7.390 -15.629 -6.562 1.00 0.00 N ATOM 548 CA THR A 37 7.833 -16.039 -5.196 1.00 0.00 C ATOM 549 C THR A 37 6.949 -15.380 -4.137 1.00 0.00 C ATOM 550 O THR A 37 6.412 -14.315 -4.342 1.00 0.00 O ATOM 551 CB THR A 37 9.268 -15.532 -5.068 1.00 0.00 C ATOM 552 OG1 THR A 37 9.895 -15.544 -6.343 1.00 0.00 O ATOM 553 CG2 THR A 37 10.043 -16.430 -4.107 1.00 0.00 C ATOM 0 H THR A 37 8.097 -15.158 -7.126 1.00 0.00 H new ATOM 0 HA THR A 37 7.766 -17.117 -5.052 1.00 0.00 H new ATOM 0 HB THR A 37 9.258 -14.513 -4.682 1.00 0.00 H new ATOM 0 HG1 THR A 37 10.815 -15.217 -6.258 1.00 0.00 H new ATOM 0 HG21 THR A 37 11.067 -16.068 -4.016 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.564 -16.414 -3.128 1.00 0.00 H new ATOM 0 HG23 THR A 37 10.052 -17.451 -4.490 1.00 0.00 H new ATOM 561 N THR A 38 6.803 -15.999 -3.002 1.00 0.00 N ATOM 562 CA THR A 38 5.959 -15.397 -1.929 1.00 0.00 C ATOM 563 C THR A 38 6.803 -15.166 -0.672 1.00 0.00 C ATOM 564 O THR A 38 7.783 -15.845 -0.439 1.00 0.00 O ATOM 565 CB THR A 38 4.857 -16.424 -1.661 1.00 0.00 C ATOM 566 OG1 THR A 38 5.226 -17.674 -2.227 1.00 0.00 O ATOM 567 CG2 THR A 38 3.547 -15.942 -2.287 1.00 0.00 C ATOM 0 H THR A 38 7.230 -16.895 -2.768 1.00 0.00 H new ATOM 0 HA THR A 38 5.545 -14.431 -2.218 1.00 0.00 H new ATOM 0 HB THR A 38 4.722 -16.541 -0.586 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.521 -18.332 -2.054 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.762 -16.674 -2.096 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.265 -14.984 -1.849 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.679 -15.824 -3.362 1.00 0.00 H new ATOM 575 N GLN A 39 6.436 -14.213 0.139 1.00 0.00 N ATOM 576 CA GLN A 39 7.226 -13.947 1.376 1.00 0.00 C ATOM 577 C GLN A 39 6.295 -13.582 2.536 1.00 0.00 C ATOM 578 O GLN A 39 5.218 -14.129 2.676 1.00 0.00 O ATOM 579 CB GLN A 39 8.128 -12.765 1.020 1.00 0.00 C ATOM 580 CG GLN A 39 8.951 -13.106 -0.224 1.00 0.00 C ATOM 581 CD GLN A 39 10.294 -12.375 -0.164 1.00 0.00 C ATOM 582 OE1 GLN A 39 10.340 -11.161 -0.178 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.398 -13.069 -0.096 1.00 0.00 N ATOM 0 H GLN A 39 5.626 -13.608 0.001 1.00 0.00 H new ATOM 0 HA GLN A 39 7.798 -14.818 1.695 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.525 -11.876 0.837 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.790 -12.535 1.855 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.113 -14.182 -0.282 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.407 -12.817 -1.123 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.360 -14.088 -0.084 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.299 -12.592 -0.055 1.00 0.00 H new ATOM 592 N TRP A 40 6.703 -12.663 3.366 1.00 0.00 N ATOM 593 CA TRP A 40 5.846 -12.260 4.517 1.00 0.00 C ATOM 594 C TRP A 40 6.095 -10.789 4.864 1.00 0.00 C ATOM 595 O TRP A 40 5.185 -10.054 5.190 1.00 0.00 O ATOM 596 CB TRP A 40 6.279 -13.166 5.671 1.00 0.00 C ATOM 597 CG TRP A 40 5.803 -14.560 5.416 1.00 0.00 C ATOM 598 CD1 TRP A 40 6.574 -15.575 4.966 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.464 -15.109 5.589 1.00 0.00 C ATOM 600 NE1 TRP A 40 5.796 -16.712 4.851 1.00 0.00 N ATOM 601 CE2 TRP A 40 4.487 -16.475 5.223 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.245 -14.559 6.023 1.00 0.00 C ATOM 603 CZ2 TRP A 40 3.341 -17.268 5.286 1.00 0.00 C ATOM 604 CZ3 TRP A 40 2.089 -15.354 6.086 1.00 0.00 C ATOM 605 CH2 TRP A 40 2.138 -16.706 5.719 1.00 0.00 C ATOM 0 H TRP A 40 7.595 -12.172 3.297 1.00 0.00 H new ATOM 0 HA TRP A 40 4.783 -12.362 4.300 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.364 -13.153 5.770 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.869 -12.797 6.611 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.627 -15.509 4.734 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.146 -17.615 4.531 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.197 -13.519 6.310 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.384 -18.309 5.002 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.157 -14.921 6.419 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.246 -17.313 5.771 1.00 0.00 H new ATOM 616 N GLU A 41 7.325 -10.357 4.793 1.00 0.00 N ATOM 617 CA GLU A 41 7.636 -8.935 5.115 1.00 0.00 C ATOM 618 C GLU A 41 7.767 -8.120 3.826 1.00 0.00 C ATOM 619 O GLU A 41 7.916 -8.673 2.754 1.00 0.00 O ATOM 620 CB GLU A 41 8.973 -8.981 5.858 1.00 0.00 C ATOM 621 CG GLU A 41 8.897 -10.018 6.982 1.00 0.00 C ATOM 622 CD GLU A 41 10.169 -9.948 7.827 1.00 0.00 C ATOM 623 OE1 GLU A 41 11.240 -10.118 7.268 1.00 0.00 O ATOM 624 OE2 GLU A 41 10.051 -9.726 9.022 1.00 0.00 O ATOM 0 H GLU A 41 8.128 -10.927 4.526 1.00 0.00 H new ATOM 0 HA GLU A 41 6.854 -8.465 5.711 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.777 -9.236 5.167 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.206 -7.999 6.270 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.023 -9.831 7.605 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.781 -11.017 6.562 1.00 0.00 H new ATOM 631 N PRO A 42 7.704 -6.826 3.977 1.00 0.00 N ATOM 632 CA PRO A 42 7.815 -5.917 2.810 1.00 0.00 C ATOM 633 C PRO A 42 9.263 -5.852 2.317 1.00 0.00 C ATOM 634 O PRO A 42 10.178 -5.668 3.096 1.00 0.00 O ATOM 635 CB PRO A 42 7.371 -4.567 3.367 1.00 0.00 C ATOM 636 CG PRO A 42 7.634 -4.645 4.838 1.00 0.00 C ATOM 637 CD PRO A 42 7.524 -6.095 5.235 1.00 0.00 C ATOM 0 HA PRO A 42 7.218 -6.240 1.957 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.929 -3.750 2.910 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.316 -4.385 3.165 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.625 -4.256 5.073 1.00 0.00 H new ATOM 0 HG3 PRO A 42 6.915 -4.040 5.390 1.00 0.00 H new ATOM 0 HD2 PRO A 42 8.285 -6.367 5.966 1.00 0.00 H new ATOM 0 HD3 PRO A 42 6.556 -6.312 5.687 1.00 0.00 H new ATOM 645 N PRO A 43 9.422 -6.006 1.029 1.00 0.00 N ATOM 646 CA PRO A 43 10.771 -5.965 0.417 1.00 0.00 C ATOM 647 C PRO A 43 11.289 -4.525 0.359 1.00 0.00 C ATOM 648 O PRO A 43 10.595 -3.592 0.711 1.00 0.00 O ATOM 649 CB PRO A 43 10.545 -6.518 -0.987 1.00 0.00 C ATOM 650 CG PRO A 43 9.102 -6.251 -1.283 1.00 0.00 C ATOM 651 CD PRO A 43 8.369 -6.231 0.034 1.00 0.00 C ATOM 0 HA PRO A 43 11.513 -6.532 0.979 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.194 -6.028 -1.713 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.766 -7.584 -1.031 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.986 -5.299 -1.801 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.695 -7.022 -1.937 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.620 -5.439 0.061 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.846 -7.171 0.213 1.00 0.00 H new