USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=8 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 : no HD1:sc= -19.6! C(o=-23!,f=-31!) USER MOD Set 1.2: A 35 THR OG1 : rot -161:sc= -3.7! USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.358 K(o=-0.36,f=-2.7!) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.125 USER MOD Single : A 26 SER OG : rot 156:sc= -0.892 USER MOD Single : A 28 THR OG1 : rot 180:sc=-0.00554 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.361 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.00746 USER MOD Single : A 39 GLN : amide:sc= -3.13 K(o=-3.1,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 204 N LEU A 15 4.597 -0.572 -1.720 1.00 0.00 N ATOM 205 CA LEU A 15 5.525 -1.669 -2.122 1.00 0.00 C ATOM 206 C LEU A 15 6.212 -1.320 -3.444 1.00 0.00 C ATOM 207 O LEU A 15 5.813 -0.397 -4.125 1.00 0.00 O ATOM 208 CB LEU A 15 4.636 -2.902 -2.298 1.00 0.00 C ATOM 209 CG LEU A 15 4.341 -3.525 -0.931 1.00 0.00 C ATOM 210 CD1 LEU A 15 5.655 -3.793 -0.196 1.00 0.00 C ATOM 211 CD2 LEU A 15 3.484 -2.561 -0.107 1.00 0.00 C ATOM 0 HA LEU A 15 6.310 -1.833 -1.383 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.704 -2.623 -2.790 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.131 -3.630 -2.941 1.00 0.00 H new ATOM 0 HG LEU A 15 3.805 -4.464 -1.068 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.444 -4.236 0.777 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.267 -4.479 -0.782 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.193 -2.855 -0.058 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.273 -3.003 0.867 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.021 -1.622 0.029 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.547 -2.370 -0.629 1.00 0.00 H new ATOM 223 N PRO A 16 7.221 -2.081 -3.766 1.00 0.00 N ATOM 224 CA PRO A 16 7.968 -1.858 -5.027 1.00 0.00 C ATOM 225 C PRO A 16 7.103 -2.250 -6.228 1.00 0.00 C ATOM 226 O PRO A 16 5.898 -2.363 -6.123 1.00 0.00 O ATOM 227 CB PRO A 16 9.179 -2.780 -4.895 1.00 0.00 C ATOM 228 CG PRO A 16 8.744 -3.846 -3.941 1.00 0.00 C ATOM 229 CD PRO A 16 7.756 -3.210 -2.998 1.00 0.00 C ATOM 0 HA PRO A 16 8.252 -0.818 -5.184 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.461 -3.203 -5.859 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.048 -2.241 -4.517 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.287 -4.679 -4.475 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.597 -4.247 -3.394 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.969 -3.908 -2.711 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.237 -2.877 -2.078 1.00 0.00 H new ATOM 237 N ALA A 17 7.703 -2.457 -7.367 1.00 0.00 N ATOM 238 CA ALA A 17 6.903 -2.837 -8.567 1.00 0.00 C ATOM 239 C ALA A 17 6.934 -4.353 -8.774 1.00 0.00 C ATOM 240 O ALA A 17 7.976 -4.941 -8.988 1.00 0.00 O ATOM 241 CB ALA A 17 7.578 -2.120 -9.737 1.00 0.00 C ATOM 0 H ALA A 17 8.709 -2.380 -7.520 1.00 0.00 H new ATOM 0 HA ALA A 17 5.855 -2.557 -8.466 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.046 -2.350 -10.660 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.558 -1.044 -9.565 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.612 -2.455 -9.821 1.00 0.00 H new ATOM 247 N GLY A 18 5.795 -4.988 -8.717 1.00 0.00 N ATOM 248 CA GLY A 18 5.749 -6.464 -8.914 1.00 0.00 C ATOM 249 C GLY A 18 5.515 -7.157 -7.572 1.00 0.00 C ATOM 250 O GLY A 18 5.565 -8.364 -7.472 1.00 0.00 O ATOM 0 H GLY A 18 4.892 -4.547 -8.542 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.952 -6.723 -9.611 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.684 -6.811 -9.355 1.00 0.00 H new ATOM 254 N TRP A 19 5.255 -6.407 -6.537 1.00 0.00 N ATOM 255 CA TRP A 19 5.011 -7.036 -5.209 1.00 0.00 C ATOM 256 C TRP A 19 3.601 -6.689 -4.726 1.00 0.00 C ATOM 257 O TRP A 19 3.236 -5.534 -4.630 1.00 0.00 O ATOM 258 CB TRP A 19 6.071 -6.436 -4.287 1.00 0.00 C ATOM 259 CG TRP A 19 7.311 -7.268 -4.367 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.413 -6.951 -5.083 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.589 -8.548 -3.730 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.352 -7.955 -4.924 1.00 0.00 N ATOM 263 CE2 TRP A 19 8.891 -8.961 -4.099 1.00 0.00 C ATOM 264 CE3 TRP A 19 6.845 -9.383 -2.875 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.436 -10.160 -3.638 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.391 -10.590 -2.410 1.00 0.00 C ATOM 267 CH2 TRP A 19 8.683 -10.978 -2.791 1.00 0.00 C ATOM 0 H TRP A 19 5.201 -5.389 -6.553 1.00 0.00 H new ATOM 0 HA TRP A 19 5.078 -8.124 -5.238 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.287 -5.409 -4.580 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.704 -6.405 -3.261 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.540 -6.061 -5.681 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.273 -7.952 -5.363 1.00 0.00 H new ATOM 0 HE3 TRP A 19 5.849 -9.094 -2.575 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.432 -10.454 -3.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.812 -11.224 -1.755 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.096 -11.908 -2.430 1.00 0.00 H new ATOM 278 N MET A 20 2.799 -7.678 -4.440 1.00 0.00 N ATOM 279 CA MET A 20 1.408 -7.396 -3.986 1.00 0.00 C ATOM 280 C MET A 20 1.248 -7.671 -2.497 1.00 0.00 C ATOM 281 O MET A 20 2.106 -8.237 -1.852 1.00 0.00 O ATOM 282 CB MET A 20 0.525 -8.349 -4.789 1.00 0.00 C ATOM 283 CG MET A 20 -0.950 -8.111 -4.461 1.00 0.00 C ATOM 284 SD MET A 20 -1.380 -6.389 -4.824 1.00 0.00 S ATOM 285 CE MET A 20 -2.350 -6.706 -6.319 1.00 0.00 C ATOM 0 H MET A 20 3.046 -8.666 -4.501 1.00 0.00 H new ATOM 0 HA MET A 20 1.145 -6.350 -4.141 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.696 -8.202 -5.855 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.793 -9.381 -4.563 1.00 0.00 H new ATOM 0 HG2 MET A 20 -1.577 -8.784 -5.046 1.00 0.00 H new ATOM 0 HG3 MET A 20 -1.140 -8.331 -3.410 1.00 0.00 H new ATOM 0 HE1 MET A 20 -2.721 -5.762 -6.719 1.00 0.00 H new ATOM 0 HE2 MET A 20 -1.721 -7.194 -7.064 1.00 0.00 H new ATOM 0 HE3 MET A 20 -3.193 -7.353 -6.076 1.00 0.00 H new ATOM 295 N ARG A 21 0.137 -7.272 -1.963 1.00 0.00 N ATOM 296 CA ARG A 21 -0.139 -7.498 -0.515 1.00 0.00 C ATOM 297 C ARG A 21 -1.420 -8.322 -0.356 1.00 0.00 C ATOM 298 O ARG A 21 -2.506 -7.850 -0.626 1.00 0.00 O ATOM 299 CB ARG A 21 -0.321 -6.101 0.078 1.00 0.00 C ATOM 300 CG ARG A 21 -0.667 -6.217 1.563 1.00 0.00 C ATOM 301 CD ARG A 21 -0.322 -4.906 2.273 1.00 0.00 C ATOM 302 NE ARG A 21 0.451 -5.316 3.478 1.00 0.00 N ATOM 303 CZ ARG A 21 0.765 -4.429 4.384 1.00 0.00 C ATOM 304 NH1 ARG A 21 -0.119 -4.065 5.273 1.00 0.00 N ATOM 305 NH2 ARG A 21 1.961 -3.908 4.400 1.00 0.00 N ATOM 0 H ARG A 21 -0.606 -6.791 -2.470 1.00 0.00 H new ATOM 0 HA ARG A 21 0.661 -8.046 -0.017 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.592 -5.519 -0.049 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.113 -5.571 -0.450 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.727 -6.440 1.684 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.115 -7.042 2.012 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.266 -4.251 1.630 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.222 -4.357 2.549 1.00 0.00 H new ATOM 0 HE ARG A 21 0.735 -6.289 3.596 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.054 -4.473 5.260 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.125 -3.372 5.981 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.651 -4.193 3.705 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.206 -3.215 5.107 1.00 0.00 H new ATOM 319 N VAL A 22 -1.307 -9.549 0.074 1.00 0.00 N ATOM 320 CA VAL A 22 -2.530 -10.389 0.238 1.00 0.00 C ATOM 321 C VAL A 22 -2.816 -10.630 1.720 1.00 0.00 C ATOM 322 O VAL A 22 -1.949 -10.504 2.562 1.00 0.00 O ATOM 323 CB VAL A 22 -2.212 -11.710 -0.462 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.513 -12.464 -0.743 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.489 -11.433 -1.784 1.00 0.00 C ATOM 0 H VAL A 22 -0.428 -10.005 0.318 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.412 -9.907 -0.184 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.571 -12.313 0.181 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.287 -13.406 -1.242 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.027 -12.666 0.197 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.153 -11.858 -1.384 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.264 -12.377 -2.280 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.127 -10.828 -2.428 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.561 -10.897 -1.586 1.00 0.00 H new ATOM 335 N GLN A 23 -4.030 -10.980 2.042 1.00 0.00 N ATOM 336 CA GLN A 23 -4.382 -11.236 3.467 1.00 0.00 C ATOM 337 C GLN A 23 -4.892 -12.669 3.635 1.00 0.00 C ATOM 338 O GLN A 23 -6.061 -12.945 3.455 1.00 0.00 O ATOM 339 CB GLN A 23 -5.489 -10.232 3.790 1.00 0.00 C ATOM 340 CG GLN A 23 -5.697 -10.173 5.305 1.00 0.00 C ATOM 341 CD GLN A 23 -5.965 -8.728 5.727 1.00 0.00 C ATOM 342 OE1 GLN A 23 -5.590 -7.801 5.035 1.00 0.00 O ATOM 343 NE2 GLN A 23 -6.602 -8.494 6.841 1.00 0.00 N ATOM 0 H GLN A 23 -4.795 -11.100 1.379 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.525 -11.123 4.131 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.223 -9.246 3.410 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.416 -10.524 3.296 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.535 -10.808 5.593 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.815 -10.556 5.819 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.917 -9.271 7.422 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -6.785 -7.534 7.132 1.00 0.00 H new ATOM 352 N ASP A 24 -4.028 -13.581 3.978 1.00 0.00 N ATOM 353 CA ASP A 24 -4.471 -14.992 4.156 1.00 0.00 C ATOM 354 C ASP A 24 -4.694 -15.293 5.640 1.00 0.00 C ATOM 355 O ASP A 24 -4.300 -14.536 6.503 1.00 0.00 O ATOM 356 CB ASP A 24 -3.330 -15.837 3.600 1.00 0.00 C ATOM 357 CG ASP A 24 -3.841 -16.681 2.432 1.00 0.00 C ATOM 358 OD1 ASP A 24 -4.886 -16.346 1.898 1.00 0.00 O ATOM 359 OD2 ASP A 24 -3.180 -17.647 2.089 1.00 0.00 O ATOM 0 H ASP A 24 -3.036 -13.412 4.143 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.413 -15.198 3.648 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.515 -15.193 3.268 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.928 -16.483 4.381 1.00 0.00 H new ATOM 364 N THR A 25 -5.327 -16.394 5.943 1.00 0.00 N ATOM 365 CA THR A 25 -5.576 -16.740 7.372 1.00 0.00 C ATOM 366 C THR A 25 -4.280 -16.625 8.177 1.00 0.00 C ATOM 367 O THR A 25 -4.239 -16.005 9.221 1.00 0.00 O ATOM 368 CB THR A 25 -6.069 -18.187 7.349 1.00 0.00 C ATOM 369 OG1 THR A 25 -5.149 -18.987 6.620 1.00 0.00 O ATOM 370 CG2 THR A 25 -7.444 -18.249 6.683 1.00 0.00 C ATOM 0 H THR A 25 -5.682 -17.068 5.264 1.00 0.00 H new ATOM 0 HA THR A 25 -6.299 -16.072 7.840 1.00 0.00 H new ATOM 0 HB THR A 25 -6.146 -18.562 8.370 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.463 -19.915 6.606 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.794 -19.281 6.667 1.00 0.00 H new ATOM 0 HG22 THR A 25 -8.148 -17.635 7.245 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.371 -17.875 5.662 1.00 0.00 H new ATOM 378 N SER A 26 -3.220 -17.217 7.699 1.00 0.00 N ATOM 379 CA SER A 26 -1.927 -17.139 8.440 1.00 0.00 C ATOM 380 C SER A 26 -1.566 -15.678 8.714 1.00 0.00 C ATOM 381 O SER A 26 -1.011 -15.347 9.743 1.00 0.00 O ATOM 382 CB SER A 26 -0.899 -17.783 7.510 1.00 0.00 C ATOM 383 OG SER A 26 -0.150 -16.764 6.862 1.00 0.00 O ATOM 0 H SER A 26 -3.192 -17.750 6.830 1.00 0.00 H new ATOM 0 HA SER A 26 -1.971 -17.642 9.406 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.234 -18.433 8.078 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.401 -18.408 6.771 1.00 0.00 H new ATOM 0 HG SER A 26 0.719 -17.123 6.585 1.00 0.00 H new ATOM 389 N GLY A 27 -1.878 -14.803 7.801 1.00 0.00 N ATOM 390 CA GLY A 27 -1.554 -13.362 8.007 1.00 0.00 C ATOM 391 C GLY A 27 -1.439 -12.663 6.652 1.00 0.00 C ATOM 392 O GLY A 27 -1.595 -13.272 5.612 1.00 0.00 O ATOM 0 H GLY A 27 -2.344 -15.022 6.920 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.329 -12.887 8.608 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.619 -13.264 8.558 1.00 0.00 H new ATOM 396 N THR A 28 -1.167 -11.386 6.654 1.00 0.00 N ATOM 397 CA THR A 28 -1.041 -10.648 5.364 1.00 0.00 C ATOM 398 C THR A 28 0.391 -10.755 4.834 1.00 0.00 C ATOM 399 O THR A 28 1.325 -10.262 5.436 1.00 0.00 O ATOM 400 CB THR A 28 -1.381 -9.197 5.702 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.735 -9.117 6.125 1.00 0.00 O ATOM 402 CG2 THR A 28 -1.179 -8.320 4.464 1.00 0.00 C ATOM 0 H THR A 28 -1.027 -10.822 7.492 1.00 0.00 H new ATOM 0 HA THR A 28 -1.697 -11.050 4.592 1.00 0.00 H new ATOM 0 HB THR A 28 -0.728 -8.847 6.501 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.955 -8.187 6.344 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.422 -7.286 4.707 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.140 -8.382 4.140 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.831 -8.667 3.662 1.00 0.00 H new ATOM 410 N TYR A 29 0.571 -11.396 3.713 1.00 0.00 N ATOM 411 CA TYR A 29 1.943 -11.536 3.146 1.00 0.00 C ATOM 412 C TYR A 29 2.052 -10.777 1.822 1.00 0.00 C ATOM 413 O TYR A 29 1.317 -9.841 1.571 1.00 0.00 O ATOM 414 CB TYR A 29 2.133 -13.038 2.929 1.00 0.00 C ATOM 415 CG TYR A 29 1.183 -13.526 1.863 1.00 0.00 C ATOM 416 CD1 TYR A 29 -0.132 -13.872 2.200 1.00 0.00 C ATOM 417 CD2 TYR A 29 1.617 -13.637 0.539 1.00 0.00 C ATOM 418 CE1 TYR A 29 -1.010 -14.327 1.211 1.00 0.00 C ATOM 419 CE2 TYR A 29 0.740 -14.093 -0.452 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.576 -14.437 -0.115 1.00 0.00 C ATOM 421 OH TYR A 29 -1.442 -14.886 -1.090 1.00 0.00 O ATOM 0 H TYR A 29 -0.172 -11.829 3.164 1.00 0.00 H new ATOM 0 HA TYR A 29 2.706 -11.123 3.806 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.162 -13.245 2.634 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.955 -13.575 3.861 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.468 -13.787 3.223 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.631 -13.370 0.280 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.024 -14.594 1.471 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.077 -14.180 -1.474 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.981 -14.901 -1.955 1.00 0.00 H new ATOM 431 N TYR A 30 2.964 -11.167 0.974 1.00 0.00 N ATOM 432 CA TYR A 30 3.116 -10.460 -0.331 1.00 0.00 C ATOM 433 C TYR A 30 3.291 -11.468 -1.472 1.00 0.00 C ATOM 434 O TYR A 30 3.776 -12.564 -1.275 1.00 0.00 O ATOM 435 CB TYR A 30 4.373 -9.604 -0.175 1.00 0.00 C ATOM 436 CG TYR A 30 4.243 -8.736 1.055 1.00 0.00 C ATOM 437 CD1 TYR A 30 3.273 -7.727 1.099 1.00 0.00 C ATOM 438 CD2 TYR A 30 5.091 -8.940 2.150 1.00 0.00 C ATOM 439 CE1 TYR A 30 3.153 -6.921 2.238 1.00 0.00 C ATOM 440 CE2 TYR A 30 4.969 -8.134 3.289 1.00 0.00 C ATOM 441 CZ TYR A 30 4.000 -7.125 3.333 1.00 0.00 C ATOM 442 OH TYR A 30 3.881 -6.331 4.456 1.00 0.00 O ATOM 0 H TYR A 30 3.609 -11.942 1.127 1.00 0.00 H new ATOM 0 HA TYR A 30 2.240 -9.860 -0.575 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.252 -10.243 -0.091 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.514 -8.982 -1.059 1.00 0.00 H new ATOM 0 HD1 TYR A 30 2.618 -7.570 0.255 1.00 0.00 H new ATOM 0 HD2 TYR A 30 5.839 -9.718 2.117 1.00 0.00 H new ATOM 0 HE1 TYR A 30 2.406 -6.141 2.271 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.623 -8.291 4.134 1.00 0.00 H new ATOM 0 HH TYR A 30 4.544 -6.606 5.123 1.00 0.00 H new ATOM 452 N TRP A 31 2.897 -11.105 -2.662 1.00 0.00 N ATOM 453 CA TRP A 31 3.038 -12.043 -3.814 1.00 0.00 C ATOM 454 C TRP A 31 3.956 -11.447 -4.885 1.00 0.00 C ATOM 455 O TRP A 31 3.687 -10.398 -5.435 1.00 0.00 O ATOM 456 CB TRP A 31 1.622 -12.209 -4.361 1.00 0.00 C ATOM 457 CG TRP A 31 1.665 -13.024 -5.614 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.726 -13.754 -6.028 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.625 -13.203 -6.618 1.00 0.00 C ATOM 460 NE1 TRP A 31 2.403 -14.370 -7.225 1.00 0.00 N ATOM 461 CE2 TRP A 31 1.119 -14.061 -7.629 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.685 -12.710 -6.750 1.00 0.00 C ATOM 463 CZ2 TRP A 31 0.341 -14.417 -8.731 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.472 -13.067 -7.858 1.00 0.00 C ATOM 465 CH2 TRP A 31 -0.959 -13.919 -8.846 1.00 0.00 C ATOM 0 H TRP A 31 2.484 -10.200 -2.887 1.00 0.00 H new ATOM 0 HA TRP A 31 3.480 -12.994 -3.515 1.00 0.00 H new ATOM 0 HB2 TRP A 31 0.989 -12.696 -3.619 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.182 -11.233 -4.564 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.670 -13.842 -5.510 1.00 0.00 H new ATOM 0 HE1 TRP A 31 3.036 -14.978 -7.745 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.089 -12.052 -5.995 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.741 -15.073 -9.490 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.477 -12.683 -7.949 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.568 -14.190 -9.695 1.00 0.00 H new ATOM 476 N HIS A 32 5.036 -12.111 -5.190 1.00 0.00 N ATOM 477 CA HIS A 32 5.968 -11.587 -6.229 1.00 0.00 C ATOM 478 C HIS A 32 5.420 -11.889 -7.629 1.00 0.00 C ATOM 479 O HIS A 32 5.642 -12.946 -8.184 1.00 0.00 O ATOM 480 CB HIS A 32 7.286 -12.321 -5.981 1.00 0.00 C ATOM 481 CG HIS A 32 8.439 -11.396 -6.260 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.753 -11.753 -5.998 1.00 0.00 N ATOM 483 CD2 HIS A 32 8.493 -10.126 -6.777 1.00 0.00 C ATOM 484 CE1 HIS A 32 10.534 -10.717 -6.354 1.00 0.00 C ATOM 485 NE2 HIS A 32 9.817 -9.699 -6.836 1.00 0.00 N ATOM 0 H HIS A 32 5.314 -12.995 -4.764 1.00 0.00 H new ATOM 0 HA HIS A 32 6.095 -10.506 -6.172 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.330 -12.672 -4.950 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.350 -13.201 -6.621 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.638 -9.546 -7.091 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.610 -10.710 -6.261 1.00 0.00 H new ATOM 0 HE2 HIS A 32 10.164 -8.802 -7.175 1.00 0.00 H new ATOM 493 N ILE A 33 4.696 -10.962 -8.191 1.00 0.00 N ATOM 494 CA ILE A 33 4.110 -11.164 -9.547 1.00 0.00 C ATOM 495 C ILE A 33 5.189 -11.339 -10.633 1.00 0.00 C ATOM 496 O ILE A 33 5.012 -12.127 -11.541 1.00 0.00 O ATOM 497 CB ILE A 33 3.305 -9.892 -9.808 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.062 -9.886 -8.908 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.875 -9.853 -11.275 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.081 -8.815 -9.391 1.00 0.00 C ATOM 0 H ILE A 33 4.482 -10.061 -7.763 1.00 0.00 H new ATOM 0 HA ILE A 33 3.508 -12.072 -9.583 1.00 0.00 H new ATOM 0 HB ILE A 33 3.919 -9.018 -9.588 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.584 -10.865 -8.925 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.350 -9.690 -7.875 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.301 -8.946 -11.462 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.758 -9.861 -11.913 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.259 -10.724 -11.497 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.199 -8.813 -8.750 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.561 -7.837 -9.351 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.783 -9.031 -10.417 1.00 0.00 H new ATOM 512 N PRO A 34 6.261 -10.588 -10.535 1.00 0.00 N ATOM 513 CA PRO A 34 7.331 -10.674 -11.562 1.00 0.00 C ATOM 514 C PRO A 34 8.137 -11.973 -11.434 1.00 0.00 C ATOM 515 O PRO A 34 8.411 -12.633 -12.416 1.00 0.00 O ATOM 516 CB PRO A 34 8.202 -9.454 -11.278 1.00 0.00 C ATOM 517 CG PRO A 34 7.968 -9.129 -9.838 1.00 0.00 C ATOM 518 CD PRO A 34 6.582 -9.610 -9.487 1.00 0.00 C ATOM 0 HA PRO A 34 6.934 -10.685 -12.577 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.254 -9.669 -11.467 1.00 0.00 H new ATOM 0 HB3 PRO A 34 7.928 -8.617 -11.920 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.714 -9.615 -9.209 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.057 -8.056 -9.667 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.558 -10.065 -8.497 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.866 -8.788 -9.477 1.00 0.00 H new ATOM 526 N THR A 35 8.525 -12.349 -10.247 1.00 0.00 N ATOM 527 CA THR A 35 9.319 -13.605 -10.098 1.00 0.00 C ATOM 528 C THR A 35 8.387 -14.815 -9.980 1.00 0.00 C ATOM 529 O THR A 35 8.491 -15.765 -10.730 1.00 0.00 O ATOM 530 CB THR A 35 10.129 -13.424 -8.813 1.00 0.00 C ATOM 531 OG1 THR A 35 9.248 -13.396 -7.699 1.00 0.00 O ATOM 532 CG2 THR A 35 10.913 -12.113 -8.880 1.00 0.00 C ATOM 0 H THR A 35 8.330 -11.848 -9.380 1.00 0.00 H new ATOM 0 HA THR A 35 9.963 -13.784 -10.959 1.00 0.00 H new ATOM 0 HB THR A 35 10.826 -14.255 -8.704 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.701 -12.983 -6.934 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.489 -11.986 -7.963 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.590 -12.137 -9.734 1.00 0.00 H new ATOM 0 HG23 THR A 35 10.219 -11.279 -8.991 1.00 0.00 H new ATOM 540 N GLY A 36 7.480 -14.791 -9.044 1.00 0.00 N ATOM 541 CA GLY A 36 6.549 -15.941 -8.880 1.00 0.00 C ATOM 542 C GLY A 36 6.657 -16.481 -7.453 1.00 0.00 C ATOM 543 O GLY A 36 5.854 -17.284 -7.019 1.00 0.00 O ATOM 0 H GLY A 36 7.343 -14.024 -8.385 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.526 -15.627 -9.086 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.792 -16.725 -9.597 1.00 0.00 H new ATOM 547 N THR A 37 7.643 -16.045 -6.718 1.00 0.00 N ATOM 548 CA THR A 37 7.802 -16.531 -5.318 1.00 0.00 C ATOM 549 C THR A 37 6.962 -15.680 -4.365 1.00 0.00 C ATOM 550 O THR A 37 6.429 -14.657 -4.738 1.00 0.00 O ATOM 551 CB THR A 37 9.287 -16.361 -5.001 1.00 0.00 C ATOM 552 OG1 THR A 37 10.057 -17.164 -5.885 1.00 0.00 O ATOM 553 CG2 THR A 37 9.554 -16.784 -3.557 1.00 0.00 C ATOM 0 H THR A 37 8.346 -15.373 -7.026 1.00 0.00 H new ATOM 0 HA THR A 37 7.474 -17.564 -5.205 1.00 0.00 H new ATOM 0 HB THR A 37 9.567 -15.315 -5.128 1.00 0.00 H new ATOM 0 HG1 THR A 37 11.009 -17.053 -5.682 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.614 -16.662 -3.332 1.00 0.00 H new ATOM 0 HG22 THR A 37 8.966 -16.163 -2.881 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.273 -17.829 -3.426 1.00 0.00 H new ATOM 561 N THR A 38 6.850 -16.094 -3.136 1.00 0.00 N ATOM 562 CA THR A 38 6.053 -15.309 -2.150 1.00 0.00 C ATOM 563 C THR A 38 6.940 -14.895 -0.972 1.00 0.00 C ATOM 564 O THR A 38 8.062 -15.340 -0.841 1.00 0.00 O ATOM 565 CB THR A 38 4.947 -16.256 -1.685 1.00 0.00 C ATOM 566 OG1 THR A 38 5.372 -17.601 -1.862 1.00 0.00 O ATOM 567 CG2 THR A 38 3.682 -16.006 -2.507 1.00 0.00 C ATOM 0 H THR A 38 7.277 -16.945 -2.769 1.00 0.00 H new ATOM 0 HA THR A 38 5.646 -14.394 -2.581 1.00 0.00 H new ATOM 0 HB THR A 38 4.734 -16.078 -0.631 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.665 -18.210 -1.563 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.893 -16.681 -2.175 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.357 -14.974 -2.371 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.892 -16.184 -3.562 1.00 0.00 H new ATOM 575 N GLN A 39 6.444 -14.050 -0.109 1.00 0.00 N ATOM 576 CA GLN A 39 7.260 -13.614 1.061 1.00 0.00 C ATOM 577 C GLN A 39 6.348 -13.084 2.167 1.00 0.00 C ATOM 578 O GLN A 39 5.140 -13.101 2.048 1.00 0.00 O ATOM 579 CB GLN A 39 8.161 -12.501 0.526 1.00 0.00 C ATOM 580 CG GLN A 39 9.267 -13.114 -0.334 1.00 0.00 C ATOM 581 CD GLN A 39 10.397 -12.099 -0.512 1.00 0.00 C ATOM 582 OE1 GLN A 39 10.174 -10.905 -0.451 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.610 -12.524 -0.735 1.00 0.00 N ATOM 0 H GLN A 39 5.510 -13.643 -0.163 1.00 0.00 H new ATOM 0 HA GLN A 39 7.839 -14.432 1.490 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.575 -11.795 -0.063 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.596 -11.941 1.353 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.649 -14.020 0.137 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.868 -13.404 -1.306 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.798 -13.525 -0.786 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.370 -11.855 -0.858 1.00 0.00 H new ATOM 592 N TRP A 40 6.914 -12.614 3.245 1.00 0.00 N ATOM 593 CA TRP A 40 6.073 -12.086 4.359 1.00 0.00 C ATOM 594 C TRP A 40 6.661 -10.777 4.892 1.00 0.00 C ATOM 595 O TRP A 40 6.162 -10.201 5.839 1.00 0.00 O ATOM 596 CB TRP A 40 6.118 -13.173 5.432 1.00 0.00 C ATOM 597 CG TRP A 40 5.519 -14.430 4.889 1.00 0.00 C ATOM 598 CD1 TRP A 40 6.174 -15.338 4.129 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.160 -14.932 5.047 1.00 0.00 C ATOM 600 NE1 TRP A 40 5.303 -16.364 3.810 1.00 0.00 N ATOM 601 CE2 TRP A 40 4.050 -16.160 4.353 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.024 -14.445 5.718 1.00 0.00 C ATOM 603 CZ2 TRP A 40 2.855 -16.880 4.326 1.00 0.00 C ATOM 604 CZ3 TRP A 40 1.819 -15.167 5.693 1.00 0.00 C ATOM 605 CH2 TRP A 40 1.736 -16.382 4.997 1.00 0.00 C ATOM 0 H TRP A 40 7.921 -12.572 3.403 1.00 0.00 H new ATOM 0 HA TRP A 40 5.053 -11.867 4.042 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.148 -13.352 5.742 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.571 -12.849 6.317 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.207 -15.272 3.822 1.00 0.00 H new ATOM 0 HE1 TRP A 40 5.556 -17.173 3.243 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.078 -13.510 6.256 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.796 -17.816 3.790 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.953 -14.785 6.212 1.00 0.00 H new ATOM 0 HH2 TRP A 40 0.807 -16.932 4.980 1.00 0.00 H new ATOM 616 N GLU A 41 7.716 -10.300 4.290 1.00 0.00 N ATOM 617 CA GLU A 41 8.334 -9.027 4.759 1.00 0.00 C ATOM 618 C GLU A 41 8.309 -7.988 3.634 1.00 0.00 C ATOM 619 O GLU A 41 8.178 -8.333 2.476 1.00 0.00 O ATOM 620 CB GLU A 41 9.774 -9.391 5.120 1.00 0.00 C ATOM 621 CG GLU A 41 9.777 -10.591 6.069 1.00 0.00 C ATOM 622 CD GLU A 41 11.064 -10.586 6.895 1.00 0.00 C ATOM 623 OE1 GLU A 41 12.039 -10.017 6.432 1.00 0.00 O ATOM 624 OE2 GLU A 41 11.055 -11.152 7.975 1.00 0.00 O ATOM 0 H GLU A 41 8.177 -10.737 3.492 1.00 0.00 H new ATOM 0 HA GLU A 41 7.801 -8.596 5.606 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.337 -9.627 4.217 1.00 0.00 H new ATOM 0 HB3 GLU A 41 10.268 -8.541 5.591 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.910 -10.549 6.728 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.701 -11.518 5.500 1.00 0.00 H new ATOM 631 N PRO A 42 8.438 -6.748 4.015 1.00 0.00 N ATOM 632 CA PRO A 42 8.432 -5.643 3.026 1.00 0.00 C ATOM 633 C PRO A 42 9.743 -5.629 2.235 1.00 0.00 C ATOM 634 O PRO A 42 10.788 -5.313 2.770 1.00 0.00 O ATOM 635 CB PRO A 42 8.302 -4.392 3.888 1.00 0.00 C ATOM 636 CG PRO A 42 8.848 -4.782 5.224 1.00 0.00 C ATOM 637 CD PRO A 42 8.600 -6.259 5.389 1.00 0.00 C ATOM 0 HA PRO A 42 7.634 -5.730 2.289 1.00 0.00 H new ATOM 0 HB2 PRO A 42 8.861 -3.559 3.461 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.263 -4.072 3.965 1.00 0.00 H new ATOM 0 HG2 PRO A 42 9.914 -4.561 5.284 1.00 0.00 H new ATOM 0 HG3 PRO A 42 8.360 -4.218 6.019 1.00 0.00 H new ATOM 0 HD2 PRO A 42 9.433 -6.750 5.892 1.00 0.00 H new ATOM 0 HD3 PRO A 42 7.710 -6.450 5.988 1.00 0.00 H new ATOM 645 N PRO A 43 9.642 -5.977 0.982 1.00 0.00 N ATOM 646 CA PRO A 43 10.834 -6.008 0.099 1.00 0.00 C ATOM 647 C PRO A 43 11.302 -4.586 -0.220 1.00 0.00 C ATOM 648 O PRO A 43 10.804 -3.621 0.323 1.00 0.00 O ATOM 649 CB PRO A 43 10.330 -6.711 -1.158 1.00 0.00 C ATOM 650 CG PRO A 43 8.853 -6.474 -1.166 1.00 0.00 C ATOM 651 CD PRO A 43 8.419 -6.368 0.273 1.00 0.00 C ATOM 0 HA PRO A 43 11.688 -6.513 0.550 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.800 -6.304 -2.053 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.559 -7.776 -1.134 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.611 -5.561 -1.710 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.334 -7.291 -1.667 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.630 -5.627 0.399 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.028 -7.316 0.643 1.00 0.00 H new