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 32 HIS : no HD1:sc= -17.4! C(o=-18!,f=-27!) USER MOD Set 1.2: A 35 THR OG1 : rot -143:sc= -0.152 USER MOD Set 1.3: A 37 THR OG1 : rot 180:sc= 0.00196 USER MOD Single : A 20 MET CE :methyl 149:sc= 0 (180deg=-0.0188) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0202 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.00506 USER MOD Single : A 39 GLN : amide:sc= -0.838 K(o=-0.84,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 204 N LEU A 15 4.585 -0.690 -1.428 1.00 0.00 N ATOM 205 CA LEU A 15 5.527 -1.753 -1.886 1.00 0.00 C ATOM 206 C LEU A 15 6.214 -1.315 -3.181 1.00 0.00 C ATOM 207 O LEU A 15 5.805 -0.357 -3.805 1.00 0.00 O ATOM 208 CB LEU A 15 4.651 -2.981 -2.144 1.00 0.00 C ATOM 209 CG LEU A 15 4.319 -3.661 -0.816 1.00 0.00 C ATOM 210 CD1 LEU A 15 5.611 -3.954 -0.054 1.00 0.00 C ATOM 211 CD2 LEU A 15 3.432 -2.736 0.022 1.00 0.00 C ATOM 0 HA LEU A 15 6.308 -1.956 -1.153 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.733 -2.685 -2.652 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.169 -3.679 -2.802 1.00 0.00 H new ATOM 0 HG LEU A 15 3.792 -4.596 -1.009 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.373 -4.439 0.893 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.244 -4.612 -0.650 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.139 -3.020 0.139 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.194 -3.220 0.969 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.960 -1.802 0.214 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.510 -2.527 -0.520 1.00 0.00 H new ATOM 223 N PRO A 16 7.233 -2.042 -3.547 1.00 0.00 N ATOM 224 CA PRO A 16 7.977 -1.729 -4.791 1.00 0.00 C ATOM 225 C PRO A 16 7.095 -2.016 -6.009 1.00 0.00 C ATOM 226 O PRO A 16 5.889 -2.098 -5.905 1.00 0.00 O ATOM 227 CB PRO A 16 9.177 -2.671 -4.738 1.00 0.00 C ATOM 228 CG PRO A 16 8.737 -3.798 -3.862 1.00 0.00 C ATOM 229 CD PRO A 16 7.786 -3.210 -2.854 1.00 0.00 C ATOM 0 HA PRO A 16 8.277 -0.684 -4.871 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.447 -3.025 -5.733 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.055 -2.171 -4.329 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.249 -4.577 -4.448 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.591 -4.260 -3.366 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.006 -3.919 -2.577 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.300 -2.926 -1.935 1.00 0.00 H new ATOM 237 N ALA A 17 7.683 -2.161 -7.161 1.00 0.00 N ATOM 238 CA ALA A 17 6.864 -2.434 -8.376 1.00 0.00 C ATOM 239 C ALA A 17 6.876 -3.926 -8.712 1.00 0.00 C ATOM 240 O ALA A 17 7.905 -4.501 -9.005 1.00 0.00 O ATOM 241 CB ALA A 17 7.526 -1.626 -9.492 1.00 0.00 C ATOM 0 H ALA A 17 8.690 -2.103 -7.316 1.00 0.00 H new ATOM 0 HA ALA A 17 5.820 -2.156 -8.234 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.979 -1.775 -10.423 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.516 -0.568 -9.230 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.556 -1.958 -9.620 1.00 0.00 H new ATOM 247 N GLY A 18 5.733 -4.553 -8.676 1.00 0.00 N ATOM 248 CA GLY A 18 5.666 -6.005 -8.999 1.00 0.00 C ATOM 249 C GLY A 18 5.328 -6.799 -7.738 1.00 0.00 C ATOM 250 O GLY A 18 5.004 -7.964 -7.805 1.00 0.00 O ATOM 0 H GLY A 18 4.841 -4.121 -8.436 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.911 -6.182 -9.765 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.619 -6.341 -9.407 1.00 0.00 H new ATOM 254 N TRP A 19 5.392 -6.185 -6.588 1.00 0.00 N ATOM 255 CA TRP A 19 5.065 -6.934 -5.338 1.00 0.00 C ATOM 256 C TRP A 19 3.625 -6.635 -4.912 1.00 0.00 C ATOM 257 O TRP A 19 3.158 -5.517 -5.012 1.00 0.00 O ATOM 258 CB TRP A 19 6.063 -6.431 -4.296 1.00 0.00 C ATOM 259 CG TRP A 19 7.300 -7.270 -4.353 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.444 -6.924 -4.989 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.540 -8.586 -3.771 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.370 -7.939 -4.831 1.00 0.00 N ATOM 263 CE2 TRP A 19 8.860 -8.985 -4.089 1.00 0.00 C ATOM 264 CE3 TRP A 19 6.749 -9.463 -3.005 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.377 -10.209 -3.663 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.269 -10.697 -2.575 1.00 0.00 C ATOM 267 CH2 TRP A 19 8.580 -11.068 -2.903 1.00 0.00 C ATOM 0 H TRP A 19 5.653 -5.208 -6.458 1.00 0.00 H new ATOM 0 HA TRP A 19 5.137 -8.014 -5.468 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.309 -5.386 -4.486 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.622 -6.479 -3.300 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.607 -6.005 -5.532 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.314 -7.917 -5.216 1.00 0.00 H new ATOM 0 HE3 TRP A 19 5.738 -9.187 -2.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.388 -10.491 -3.919 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.654 -11.363 -1.988 1.00 0.00 H new ATOM 0 HH2 TRP A 19 8.973 -12.017 -2.569 1.00 0.00 H new ATOM 278 N MET A 20 2.913 -7.626 -4.453 1.00 0.00 N ATOM 279 CA MET A 20 1.498 -7.396 -4.038 1.00 0.00 C ATOM 280 C MET A 20 1.318 -7.663 -2.542 1.00 0.00 C ATOM 281 O MET A 20 2.155 -8.262 -1.898 1.00 0.00 O ATOM 282 CB MET A 20 0.679 -8.402 -4.849 1.00 0.00 C ATOM 283 CG MET A 20 1.062 -8.312 -6.327 1.00 0.00 C ATOM 284 SD MET A 20 0.242 -6.883 -7.076 1.00 0.00 S ATOM 285 CE MET A 20 -1.329 -7.697 -7.456 1.00 0.00 C ATOM 0 H MET A 20 3.247 -8.584 -4.347 1.00 0.00 H new ATOM 0 HA MET A 20 1.190 -6.366 -4.215 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.857 -9.412 -4.479 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.385 -8.201 -4.727 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.143 -8.219 -6.429 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.771 -9.225 -6.846 1.00 0.00 H new ATOM 0 HE1 MET A 20 -2.138 -6.969 -7.402 1.00 0.00 H new ATOM 0 HE2 MET A 20 -1.287 -8.119 -8.460 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.510 -8.494 -6.735 1.00 0.00 H new ATOM 295 N ARG A 21 0.217 -7.230 -1.995 1.00 0.00 N ATOM 296 CA ARG A 21 -0.047 -7.461 -0.546 1.00 0.00 C ATOM 297 C ARG A 21 -1.340 -8.266 -0.389 1.00 0.00 C ATOM 298 O ARG A 21 -2.417 -7.787 -0.685 1.00 0.00 O ATOM 299 CB ARG A 21 -0.200 -6.066 0.061 1.00 0.00 C ATOM 300 CG ARG A 21 -0.187 -6.170 1.587 1.00 0.00 C ATOM 301 CD ARG A 21 -0.084 -4.771 2.196 1.00 0.00 C ATOM 302 NE ARG A 21 0.645 -4.966 3.480 1.00 0.00 N ATOM 303 CZ ARG A 21 0.628 -4.031 4.389 1.00 0.00 C ATOM 304 NH1 ARG A 21 0.382 -2.796 4.048 1.00 0.00 N ATOM 305 NH2 ARG A 21 0.857 -4.331 5.637 1.00 0.00 N ATOM 0 H ARG A 21 -0.516 -6.723 -2.491 1.00 0.00 H new ATOM 0 HA ARG A 21 0.749 -8.022 -0.056 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.610 -5.420 -0.277 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.132 -5.612 -0.275 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.094 -6.663 1.936 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.654 -6.782 1.913 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.454 -4.091 1.535 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.071 -4.339 2.363 1.00 0.00 H new ATOM 0 HE ARG A 21 1.158 -5.831 3.649 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.203 -2.563 3.071 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.368 -2.064 4.758 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.049 -5.297 5.902 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.844 -3.600 6.348 1.00 0.00 H new ATOM 319 N VAL A 22 -1.247 -9.488 0.057 1.00 0.00 N ATOM 320 CA VAL A 22 -2.478 -10.317 0.210 1.00 0.00 C ATOM 321 C VAL A 22 -2.770 -10.599 1.686 1.00 0.00 C ATOM 322 O VAL A 22 -1.922 -10.441 2.541 1.00 0.00 O ATOM 323 CB VAL A 22 -2.166 -11.619 -0.524 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.458 -12.408 -0.741 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.525 -11.303 -1.879 1.00 0.00 C ATOM 0 H VAL A 22 -0.376 -9.948 0.322 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.358 -9.812 -0.190 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.475 -12.214 0.074 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.233 -13.337 -1.265 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.911 -12.636 0.224 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.151 -11.814 -1.336 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.303 -12.233 -2.402 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.214 -10.706 -2.477 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.602 -10.745 -1.723 1.00 0.00 H new ATOM 335 N GLN A 23 -3.967 -11.026 1.983 1.00 0.00 N ATOM 336 CA GLN A 23 -4.330 -11.335 3.395 1.00 0.00 C ATOM 337 C GLN A 23 -4.751 -12.803 3.515 1.00 0.00 C ATOM 338 O GLN A 23 -5.910 -13.138 3.370 1.00 0.00 O ATOM 339 CB GLN A 23 -5.504 -10.411 3.719 1.00 0.00 C ATOM 340 CG GLN A 23 -5.904 -10.589 5.185 1.00 0.00 C ATOM 341 CD GLN A 23 -7.013 -9.597 5.539 1.00 0.00 C ATOM 342 OE1 GLN A 23 -8.181 -9.896 5.390 1.00 0.00 O ATOM 343 NE2 GLN A 23 -6.696 -8.420 6.004 1.00 0.00 N ATOM 0 H GLN A 23 -4.713 -11.175 1.304 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.496 -11.182 4.080 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.227 -9.374 3.530 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.350 -10.639 3.070 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.246 -11.609 5.358 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.040 -10.429 5.830 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.716 -8.168 6.129 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.429 -7.752 6.242 1.00 0.00 H new ATOM 352 N ASP A 24 -3.819 -13.681 3.771 1.00 0.00 N ATOM 353 CA ASP A 24 -4.171 -15.125 3.892 1.00 0.00 C ATOM 354 C ASP A 24 -4.545 -15.471 5.336 1.00 0.00 C ATOM 355 O ASP A 24 -4.520 -14.632 6.213 1.00 0.00 O ATOM 356 CB ASP A 24 -2.911 -15.874 3.471 1.00 0.00 C ATOM 357 CG ASP A 24 -3.221 -16.758 2.262 1.00 0.00 C ATOM 358 OD1 ASP A 24 -4.369 -17.148 2.117 1.00 0.00 O ATOM 359 OD2 ASP A 24 -2.308 -17.029 1.501 1.00 0.00 O ATOM 0 H ASP A 24 -2.831 -13.462 3.901 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.031 -15.389 3.276 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.120 -15.166 3.224 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.545 -16.484 4.297 1.00 0.00 H new ATOM 364 N THR A 25 -4.894 -16.705 5.585 1.00 0.00 N ATOM 365 CA THR A 25 -5.273 -17.110 6.970 1.00 0.00 C ATOM 366 C THR A 25 -4.083 -16.943 7.918 1.00 0.00 C ATOM 367 O THR A 25 -4.243 -16.623 9.079 1.00 0.00 O ATOM 368 CB THR A 25 -5.666 -18.583 6.857 1.00 0.00 C ATOM 369 OG1 THR A 25 -4.666 -19.282 6.129 1.00 0.00 O ATOM 370 CG2 THR A 25 -7.006 -18.704 6.132 1.00 0.00 C ATOM 0 H THR A 25 -4.933 -17.450 4.889 1.00 0.00 H new ATOM 0 HA THR A 25 -6.083 -16.500 7.370 1.00 0.00 H new ATOM 0 HB THR A 25 -5.758 -19.012 7.855 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.915 -20.227 6.057 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.283 -19.755 6.053 1.00 0.00 H new ATOM 0 HG22 THR A 25 -7.772 -18.168 6.692 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.919 -18.276 5.133 1.00 0.00 H new ATOM 378 N SER A 26 -2.890 -17.156 7.434 1.00 0.00 N ATOM 379 CA SER A 26 -1.694 -17.007 8.312 1.00 0.00 C ATOM 380 C SER A 26 -1.427 -15.527 8.595 1.00 0.00 C ATOM 381 O SER A 26 -0.783 -15.177 9.564 1.00 0.00 O ATOM 382 CB SER A 26 -0.541 -17.618 7.516 1.00 0.00 C ATOM 383 OG SER A 26 -0.181 -18.866 8.096 1.00 0.00 O ATOM 0 H SER A 26 -2.691 -17.426 6.471 1.00 0.00 H new ATOM 0 HA SER A 26 -1.826 -17.495 9.278 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.836 -17.758 6.476 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.315 -16.943 7.516 1.00 0.00 H new ATOM 0 HG SER A 26 0.557 -19.262 7.588 1.00 0.00 H new ATOM 389 N GLY A 27 -1.918 -14.656 7.758 1.00 0.00 N ATOM 390 CA GLY A 27 -1.692 -13.200 7.979 1.00 0.00 C ATOM 391 C GLY A 27 -1.524 -12.497 6.631 1.00 0.00 C ATOM 392 O GLY A 27 -1.637 -13.106 5.585 1.00 0.00 O ATOM 0 H GLY A 27 -2.466 -14.889 6.930 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.533 -12.770 8.523 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.804 -13.048 8.593 1.00 0.00 H new ATOM 396 N THR A 28 -1.255 -11.221 6.646 1.00 0.00 N ATOM 397 CA THR A 28 -1.079 -10.482 5.363 1.00 0.00 C ATOM 398 C THR A 28 0.365 -10.605 4.876 1.00 0.00 C ATOM 399 O THR A 28 1.283 -10.101 5.492 1.00 0.00 O ATOM 400 CB THR A 28 -1.411 -9.027 5.694 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.610 -8.978 6.455 1.00 0.00 O ATOM 402 CG2 THR A 28 -1.595 -8.237 4.397 1.00 0.00 C ATOM 0 H THR A 28 -1.149 -10.658 7.490 1.00 0.00 H new ATOM 0 HA THR A 28 -1.716 -10.875 4.570 1.00 0.00 H new ATOM 0 HB THR A 28 -0.596 -8.590 6.271 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.823 -8.046 6.670 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.832 -7.200 4.633 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.675 -8.275 3.814 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.410 -8.672 3.818 1.00 0.00 H new ATOM 410 N TYR A 29 0.576 -11.269 3.772 1.00 0.00 N ATOM 411 CA TYR A 29 1.963 -11.418 3.251 1.00 0.00 C ATOM 412 C TYR A 29 2.107 -10.676 1.920 1.00 0.00 C ATOM 413 O TYR A 29 1.389 -9.736 1.643 1.00 0.00 O ATOM 414 CB TYR A 29 2.161 -12.923 3.061 1.00 0.00 C ATOM 415 CG TYR A 29 1.294 -13.416 1.928 1.00 0.00 C ATOM 416 CD1 TYR A 29 -0.051 -13.730 2.160 1.00 0.00 C ATOM 417 CD2 TYR A 29 1.836 -13.563 0.646 1.00 0.00 C ATOM 418 CE1 TYR A 29 -0.853 -14.191 1.110 1.00 0.00 C ATOM 419 CE2 TYR A 29 1.034 -14.025 -0.404 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.311 -14.338 -0.172 1.00 0.00 C ATOM 421 OH TYR A 29 -1.101 -14.794 -1.208 1.00 0.00 O ATOM 0 H TYR A 29 -0.150 -11.713 3.210 1.00 0.00 H new ATOM 0 HA TYR A 29 2.707 -10.999 3.928 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.208 -13.137 2.849 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.908 -13.451 3.980 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.469 -13.616 3.149 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.873 -13.320 0.467 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.890 -14.433 1.289 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.452 -14.140 -1.393 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.570 -14.837 -2.030 1.00 0.00 H new ATOM 431 N TYR A 30 3.031 -11.085 1.097 1.00 0.00 N ATOM 432 CA TYR A 30 3.220 -10.393 -0.211 1.00 0.00 C ATOM 433 C TYR A 30 3.354 -11.414 -1.345 1.00 0.00 C ATOM 434 O TYR A 30 3.898 -12.486 -1.169 1.00 0.00 O ATOM 435 CB TYR A 30 4.513 -9.596 -0.048 1.00 0.00 C ATOM 436 CG TYR A 30 4.370 -8.635 1.109 1.00 0.00 C ATOM 437 CD1 TYR A 30 4.467 -9.105 2.426 1.00 0.00 C ATOM 438 CD2 TYR A 30 4.140 -7.276 0.867 1.00 0.00 C ATOM 439 CE1 TYR A 30 4.333 -8.215 3.497 1.00 0.00 C ATOM 440 CE2 TYR A 30 4.006 -6.386 1.938 1.00 0.00 C ATOM 441 CZ TYR A 30 4.102 -6.855 3.254 1.00 0.00 C ATOM 442 OH TYR A 30 3.970 -5.977 4.311 1.00 0.00 O ATOM 0 H TYR A 30 3.663 -11.866 1.271 1.00 0.00 H new ATOM 0 HA TYR A 30 2.374 -9.755 -0.466 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.350 -10.272 0.128 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.733 -9.048 -0.964 1.00 0.00 H new ATOM 0 HD1 TYR A 30 4.645 -10.154 2.614 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.066 -6.914 -0.148 1.00 0.00 H new ATOM 0 HE1 TYR A 30 4.408 -8.577 4.512 1.00 0.00 H new ATOM 0 HE2 TYR A 30 3.829 -5.337 1.750 1.00 0.00 H new ATOM 0 HH TYR A 30 3.815 -5.072 3.967 1.00 0.00 H new ATOM 452 N TRP A 31 2.858 -11.086 -2.508 1.00 0.00 N ATOM 453 CA TRP A 31 2.953 -12.032 -3.658 1.00 0.00 C ATOM 454 C TRP A 31 3.838 -11.437 -4.758 1.00 0.00 C ATOM 455 O TRP A 31 3.544 -10.396 -5.311 1.00 0.00 O ATOM 456 CB TRP A 31 1.512 -12.195 -4.148 1.00 0.00 C ATOM 457 CG TRP A 31 1.508 -12.765 -5.532 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.476 -13.555 -6.051 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.507 -12.602 -6.578 1.00 0.00 C ATOM 460 NE1 TRP A 31 2.133 -13.887 -7.349 1.00 0.00 N ATOM 461 CE2 TRP A 31 0.928 -13.324 -7.720 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.713 -11.907 -6.645 1.00 0.00 C ATOM 463 CZ2 TRP A 31 0.165 -13.354 -8.888 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.483 -11.934 -7.819 1.00 0.00 C ATOM 465 CH2 TRP A 31 -1.045 -12.656 -8.938 1.00 0.00 C ATOM 0 H TRP A 31 2.390 -10.203 -2.712 1.00 0.00 H new ATOM 0 HA TRP A 31 3.399 -12.987 -3.379 1.00 0.00 H new ATOM 0 HB2 TRP A 31 0.961 -12.850 -3.473 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.004 -11.230 -4.141 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.370 -13.874 -5.536 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.701 -14.476 -7.958 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.060 -11.349 -5.788 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.507 -13.912 -9.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.418 -11.395 -7.860 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.642 -12.673 -9.838 1.00 0.00 H new ATOM 476 N HIS A 32 4.920 -12.092 -5.080 1.00 0.00 N ATOM 477 CA HIS A 32 5.825 -11.566 -6.143 1.00 0.00 C ATOM 478 C HIS A 32 5.267 -11.901 -7.531 1.00 0.00 C ATOM 479 O HIS A 32 5.239 -13.042 -7.947 1.00 0.00 O ATOM 480 CB HIS A 32 7.162 -12.267 -5.905 1.00 0.00 C ATOM 481 CG HIS A 32 8.288 -11.321 -6.225 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.616 -11.658 -6.022 1.00 0.00 N ATOM 483 CD2 HIS A 32 8.299 -10.045 -6.732 1.00 0.00 C ATOM 484 CE1 HIS A 32 10.366 -10.607 -6.400 1.00 0.00 C ATOM 485 NE2 HIS A 32 9.612 -9.596 -6.842 1.00 0.00 N ATOM 0 H HIS A 32 5.217 -12.969 -4.653 1.00 0.00 H new ATOM 0 HA HIS A 32 5.926 -10.481 -6.104 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.233 -12.596 -4.868 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.233 -13.158 -6.528 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.422 -9.476 -7.004 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.445 -10.583 -6.352 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.930 -8.690 -7.186 1.00 0.00 H new ATOM 493 N ILE A 33 4.814 -10.905 -8.235 1.00 0.00 N ATOM 494 CA ILE A 33 4.241 -11.121 -9.595 1.00 0.00 C ATOM 495 C ILE A 33 5.312 -11.527 -10.626 1.00 0.00 C ATOM 496 O ILE A 33 5.051 -12.348 -11.482 1.00 0.00 O ATOM 497 CB ILE A 33 3.635 -9.768 -9.969 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.635 -9.344 -8.890 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.913 -9.884 -11.314 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.958 -8.036 -9.305 1.00 0.00 C ATOM 0 H ILE A 33 4.815 -9.934 -7.923 1.00 0.00 H new ATOM 0 HA ILE A 33 3.516 -11.935 -9.593 1.00 0.00 H new ATOM 0 HB ILE A 33 4.428 -9.024 -10.046 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.887 -10.123 -8.747 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.147 -9.214 -7.936 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.481 -8.919 -11.580 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.623 -10.188 -12.083 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.120 -10.628 -11.238 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.246 -7.735 -8.536 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.712 -7.258 -9.426 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.433 -8.182 -10.249 1.00 0.00 H new ATOM 512 N PRO A 34 6.475 -10.921 -10.542 1.00 0.00 N ATOM 513 CA PRO A 34 7.552 -11.223 -11.521 1.00 0.00 C ATOM 514 C PRO A 34 8.185 -12.597 -11.270 1.00 0.00 C ATOM 515 O PRO A 34 8.273 -13.417 -12.162 1.00 0.00 O ATOM 516 CB PRO A 34 8.565 -10.105 -11.298 1.00 0.00 C ATOM 517 CG PRO A 34 8.340 -9.642 -9.895 1.00 0.00 C ATOM 518 CD PRO A 34 6.899 -9.923 -9.551 1.00 0.00 C ATOM 0 HA PRO A 34 7.180 -11.266 -12.544 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.585 -10.465 -11.434 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.416 -9.292 -12.009 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.007 -10.163 -9.208 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.556 -8.577 -9.803 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.800 -10.305 -8.535 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.292 -9.020 -9.612 1.00 0.00 H new ATOM 526 N THR A 35 8.636 -12.857 -10.075 1.00 0.00 N ATOM 527 CA THR A 35 9.271 -14.180 -9.798 1.00 0.00 C ATOM 528 C THR A 35 8.206 -15.212 -9.420 1.00 0.00 C ATOM 529 O THR A 35 8.417 -16.403 -9.527 1.00 0.00 O ATOM 530 CB THR A 35 10.217 -13.929 -8.623 1.00 0.00 C ATOM 531 OG1 THR A 35 9.457 -13.585 -7.474 1.00 0.00 O ATOM 532 CG2 THR A 35 11.172 -12.789 -8.972 1.00 0.00 C ATOM 0 H THR A 35 8.594 -12.217 -9.282 1.00 0.00 H new ATOM 0 HA THR A 35 9.797 -14.574 -10.667 1.00 0.00 H new ATOM 0 HB THR A 35 10.795 -14.830 -8.418 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.932 -12.899 -6.961 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.846 -12.610 -8.135 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.753 -13.058 -9.854 1.00 0.00 H new ATOM 0 HG23 THR A 35 10.599 -11.884 -9.176 1.00 0.00 H new ATOM 540 N GLY A 36 7.065 -14.762 -8.980 1.00 0.00 N ATOM 541 CA GLY A 36 5.985 -15.715 -8.596 1.00 0.00 C ATOM 542 C GLY A 36 6.239 -16.242 -7.182 1.00 0.00 C ATOM 543 O GLY A 36 5.406 -16.907 -6.600 1.00 0.00 O ATOM 0 H GLY A 36 6.832 -13.775 -8.869 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.016 -15.218 -8.640 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.951 -16.544 -9.303 1.00 0.00 H new ATOM 547 N THR A 37 7.382 -15.950 -6.623 1.00 0.00 N ATOM 548 CA THR A 37 7.682 -16.437 -5.246 1.00 0.00 C ATOM 549 C THR A 37 6.821 -15.695 -4.226 1.00 0.00 C ATOM 550 O THR A 37 6.267 -14.654 -4.508 1.00 0.00 O ATOM 551 CB THR A 37 9.156 -16.110 -5.018 1.00 0.00 C ATOM 552 OG1 THR A 37 9.923 -16.582 -6.118 1.00 0.00 O ATOM 553 CG2 THR A 37 9.635 -16.777 -3.730 1.00 0.00 C ATOM 0 H THR A 37 8.120 -15.397 -7.059 1.00 0.00 H new ATOM 0 HA THR A 37 7.474 -17.501 -5.136 1.00 0.00 H new ATOM 0 HB THR A 37 9.279 -15.031 -4.930 1.00 0.00 H new ATOM 0 HG1 THR A 37 10.869 -16.370 -5.972 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.687 -16.543 -3.569 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.048 -16.408 -2.889 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.512 -17.857 -3.812 1.00 0.00 H new ATOM 561 N THR A 38 6.714 -16.219 -3.040 1.00 0.00 N ATOM 562 CA THR A 38 5.896 -15.539 -1.996 1.00 0.00 C ATOM 563 C THR A 38 6.761 -15.213 -0.775 1.00 0.00 C ATOM 564 O THR A 38 7.690 -15.927 -0.453 1.00 0.00 O ATOM 565 CB THR A 38 4.797 -16.538 -1.629 1.00 0.00 C ATOM 566 OG1 THR A 38 5.170 -17.835 -2.075 1.00 0.00 O ATOM 567 CG2 THR A 38 3.486 -16.115 -2.296 1.00 0.00 C ATOM 0 H THR A 38 7.157 -17.089 -2.746 1.00 0.00 H new ATOM 0 HA THR A 38 5.480 -14.596 -2.350 1.00 0.00 H new ATOM 0 HB THR A 38 4.661 -16.556 -0.548 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.468 -18.477 -1.839 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.700 -16.825 -2.037 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.206 -15.120 -1.949 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.617 -16.098 -3.378 1.00 0.00 H new ATOM 575 N GLN A 39 6.461 -14.143 -0.095 1.00 0.00 N ATOM 576 CA GLN A 39 7.264 -13.774 1.107 1.00 0.00 C ATOM 577 C GLN A 39 6.346 -13.197 2.187 1.00 0.00 C ATOM 578 O GLN A 39 5.138 -13.243 2.074 1.00 0.00 O ATOM 579 CB GLN A 39 8.252 -12.718 0.611 1.00 0.00 C ATOM 580 CG GLN A 39 9.198 -13.350 -0.414 1.00 0.00 C ATOM 581 CD GLN A 39 10.437 -12.469 -0.581 1.00 0.00 C ATOM 582 OE1 GLN A 39 10.347 -11.258 -0.530 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.599 -13.029 -0.783 1.00 0.00 N ATOM 0 H GLN A 39 5.695 -13.507 -0.318 1.00 0.00 H new ATOM 0 HA GLN A 39 7.776 -14.629 1.549 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.714 -11.884 0.160 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.822 -12.315 1.448 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.490 -14.348 -0.087 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.689 -13.465 -1.371 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.675 -14.045 -0.826 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.431 -12.450 -0.898 1.00 0.00 H new ATOM 592 N TRP A 40 6.905 -12.656 3.236 1.00 0.00 N ATOM 593 CA TRP A 40 6.052 -12.084 4.318 1.00 0.00 C ATOM 594 C TRP A 40 6.609 -10.734 4.781 1.00 0.00 C ATOM 595 O TRP A 40 6.079 -10.112 5.680 1.00 0.00 O ATOM 596 CB TRP A 40 6.119 -13.104 5.455 1.00 0.00 C ATOM 597 CG TRP A 40 5.303 -14.306 5.099 1.00 0.00 C ATOM 598 CD1 TRP A 40 5.759 -15.379 4.413 1.00 0.00 C ATOM 599 CD2 TRP A 40 3.903 -14.576 5.400 1.00 0.00 C ATOM 600 NE1 TRP A 40 4.728 -16.290 4.272 1.00 0.00 N ATOM 601 CE2 TRP A 40 3.564 -15.842 4.863 1.00 0.00 C ATOM 602 CE3 TRP A 40 2.904 -13.854 6.077 1.00 0.00 C ATOM 603 CZ2 TRP A 40 2.279 -16.372 4.996 1.00 0.00 C ATOM 604 CZ3 TRP A 40 1.611 -14.384 6.212 1.00 0.00 C ATOM 605 CH2 TRP A 40 1.300 -15.641 5.673 1.00 0.00 C ATOM 0 H TRP A 40 7.911 -12.585 3.390 1.00 0.00 H new ATOM 0 HA TRP A 40 5.030 -11.907 3.983 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.154 -13.395 5.636 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.747 -12.660 6.378 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.764 -15.504 4.037 1.00 0.00 H new ATOM 0 HE1 TRP A 40 4.817 -17.184 3.790 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.133 -12.885 6.496 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.044 -17.340 4.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.852 -13.821 6.734 1.00 0.00 H new ATOM 0 HH2 TRP A 40 0.304 -16.044 5.781 1.00 0.00 H new ATOM 616 N GLU A 41 7.670 -10.276 4.176 1.00 0.00 N ATOM 617 CA GLU A 41 8.253 -8.967 4.586 1.00 0.00 C ATOM 618 C GLU A 41 8.241 -7.987 3.409 1.00 0.00 C ATOM 619 O GLU A 41 8.141 -8.387 2.266 1.00 0.00 O ATOM 620 CB GLU A 41 9.689 -9.285 5.003 1.00 0.00 C ATOM 621 CG GLU A 41 9.691 -10.480 5.958 1.00 0.00 C ATOM 622 CD GLU A 41 10.932 -10.415 6.851 1.00 0.00 C ATOM 623 OE1 GLU A 41 11.374 -9.315 7.137 1.00 0.00 O ATOM 624 OE2 GLU A 41 11.417 -11.467 7.234 1.00 0.00 O ATOM 0 H GLU A 41 8.158 -10.751 3.416 1.00 0.00 H new ATOM 0 HA GLU A 41 7.688 -8.500 5.392 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.293 -9.508 4.124 1.00 0.00 H new ATOM 0 HB3 GLU A 41 10.139 -8.418 5.487 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.789 -10.472 6.569 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.685 -11.412 5.392 1.00 0.00 H new ATOM 631 N PRO A 42 8.342 -6.728 3.737 1.00 0.00 N ATOM 632 CA PRO A 42 8.344 -5.665 2.702 1.00 0.00 C ATOM 633 C PRO A 42 9.674 -5.661 1.940 1.00 0.00 C ATOM 634 O PRO A 42 10.705 -5.334 2.493 1.00 0.00 O ATOM 635 CB PRO A 42 8.178 -4.381 3.510 1.00 0.00 C ATOM 636 CG PRO A 42 8.700 -4.710 4.873 1.00 0.00 C ATOM 637 CD PRO A 42 8.462 -6.182 5.093 1.00 0.00 C ATOM 0 HA PRO A 42 7.565 -5.796 1.951 1.00 0.00 H new ATOM 0 HB2 PRO A 42 8.735 -3.558 3.062 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.133 -4.073 3.551 1.00 0.00 H new ATOM 0 HG2 PRO A 42 9.762 -4.476 4.946 1.00 0.00 H new ATOM 0 HG3 PRO A 42 8.190 -4.119 5.634 1.00 0.00 H new ATOM 0 HD2 PRO A 42 9.286 -6.643 5.637 1.00 0.00 H new ATOM 0 HD3 PRO A 42 7.558 -6.358 5.676 1.00 0.00 H new ATOM 645 N PRO A 43 9.600 -6.023 0.688 1.00 0.00 N ATOM 646 CA PRO A 43 10.814 -6.060 -0.167 1.00 0.00 C ATOM 647 C PRO A 43 11.279 -4.639 -0.497 1.00 0.00 C ATOM 648 O PRO A 43 10.540 -3.845 -1.044 1.00 0.00 O ATOM 649 CB PRO A 43 10.342 -6.786 -1.424 1.00 0.00 C ATOM 650 CG PRO A 43 8.864 -6.558 -1.469 1.00 0.00 C ATOM 651 CD PRO A 43 8.396 -6.428 -0.042 1.00 0.00 C ATOM 0 HA PRO A 43 11.662 -6.552 0.310 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.830 -6.391 -2.315 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.576 -7.849 -1.377 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.630 -5.657 -2.036 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.361 -7.387 -1.966 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.603 -5.686 0.052 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.998 -7.370 0.335 1.00 0.00 H new