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= -9.02! C(o=-13!,f=-11!) USER MOD Set 1.2: A 35 THR OG1 : rot 119:sc= -1.53! USER MOD Set 2.1: A 23 GLN : amide:sc= 0.00883 X(o=-1.7,f=-2) USER MOD Set 2.2: A 28 THR OG1 : rot 160:sc= -1.71! USER MOD Single : A 20 MET CE :methyl 166:sc= -0.207 (180deg=-0.349) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.036 USER MOD Single : A 26 SER OG : rot 180:sc= -0.619 USER MOD Single : A 29 TYR OH : rot 150:sc= -0.197 USER MOD Single : A 30 TYR OH : rot 150:sc= -1.18 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.0526 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.00432 USER MOD Single : A 39 GLN : amide:sc= -0.203 K(o=-0.2,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 204 N LEU A 15 4.938 -0.645 -1.591 1.00 0.00 N ATOM 205 CA LEU A 15 5.925 -1.695 -1.974 1.00 0.00 C ATOM 206 C LEU A 15 6.561 -1.355 -3.324 1.00 0.00 C ATOM 207 O LEU A 15 6.098 -0.477 -4.025 1.00 0.00 O ATOM 208 CB LEU A 15 5.106 -2.983 -2.081 1.00 0.00 C ATOM 209 CG LEU A 15 4.892 -3.572 -0.687 1.00 0.00 C ATOM 210 CD1 LEU A 15 6.242 -3.739 0.012 1.00 0.00 C ATOM 211 CD2 LEU A 15 4.008 -2.629 0.131 1.00 0.00 C ATOM 0 HA LEU A 15 6.737 -1.783 -1.252 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.144 -2.776 -2.551 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.623 -3.703 -2.716 1.00 0.00 H new ATOM 0 HG LEU A 15 4.407 -4.544 -0.774 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.088 -4.159 1.006 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.873 -4.409 -0.571 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.729 -2.768 0.100 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.854 -3.047 1.126 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.494 -1.657 0.217 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.045 -2.510 -0.366 1.00 0.00 H new ATOM 223 N PRO A 16 7.602 -2.072 -3.646 1.00 0.00 N ATOM 224 CA PRO A 16 8.308 -1.854 -4.932 1.00 0.00 C ATOM 225 C PRO A 16 7.434 -2.324 -6.098 1.00 0.00 C ATOM 226 O PRO A 16 6.384 -2.903 -5.902 1.00 0.00 O ATOM 227 CB PRO A 16 9.565 -2.713 -4.801 1.00 0.00 C ATOM 228 CG PRO A 16 9.206 -3.767 -3.803 1.00 0.00 C ATOM 229 CD PRO A 16 8.214 -3.146 -2.855 1.00 0.00 C ATOM 0 HA PRO A 16 8.539 -0.807 -5.129 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.844 -3.153 -5.758 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.415 -2.121 -4.462 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.776 -4.638 -4.298 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.091 -4.110 -3.267 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.471 -3.871 -2.521 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.703 -2.757 -1.962 1.00 0.00 H new ATOM 237 N ALA A 17 7.851 -2.073 -7.307 1.00 0.00 N ATOM 238 CA ALA A 17 7.034 -2.500 -8.479 1.00 0.00 C ATOM 239 C ALA A 17 7.194 -4.003 -8.730 1.00 0.00 C ATOM 240 O ALA A 17 8.280 -4.489 -8.976 1.00 0.00 O ATOM 241 CB ALA A 17 7.584 -1.697 -9.657 1.00 0.00 C ATOM 0 H ALA A 17 8.721 -1.591 -7.535 1.00 0.00 H new ATOM 0 HA ALA A 17 5.970 -2.322 -8.323 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.033 -1.955 -10.562 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.472 -0.632 -9.455 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.640 -1.931 -9.796 1.00 0.00 H new ATOM 247 N GLY A 18 6.117 -4.738 -8.677 1.00 0.00 N ATOM 248 CA GLY A 18 6.201 -6.206 -8.919 1.00 0.00 C ATOM 249 C GLY A 18 5.825 -6.966 -7.647 1.00 0.00 C ATOM 250 O GLY A 18 5.848 -8.178 -7.611 1.00 0.00 O ATOM 0 H GLY A 18 5.181 -4.385 -8.476 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.532 -6.488 -9.732 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.211 -6.475 -9.229 1.00 0.00 H new ATOM 254 N TRP A 19 5.482 -6.269 -6.600 1.00 0.00 N ATOM 255 CA TRP A 19 5.105 -6.964 -5.337 1.00 0.00 C ATOM 256 C TRP A 19 3.672 -6.592 -4.939 1.00 0.00 C ATOM 257 O TRP A 19 3.242 -5.468 -5.109 1.00 0.00 O ATOM 258 CB TRP A 19 6.107 -6.458 -4.302 1.00 0.00 C ATOM 259 CG TRP A 19 7.349 -7.285 -4.374 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.487 -6.925 -5.011 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.599 -8.605 -3.807 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.419 -7.936 -4.869 1.00 0.00 N ATOM 263 CE2 TRP A 19 8.920 -8.993 -4.134 1.00 0.00 C ATOM 264 CE3 TRP A 19 6.817 -9.492 -3.046 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.445 -10.218 -3.723 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.342 -10.728 -2.631 1.00 0.00 C ATOM 267 CH2 TRP A 19 8.654 -11.089 -2.969 1.00 0.00 C ATOM 0 H TRP A 19 5.446 -5.250 -6.564 1.00 0.00 H new ATOM 0 HA TRP A 19 5.132 -8.050 -5.431 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.342 -5.410 -4.488 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.676 -6.515 -3.303 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.642 -5.998 -5.544 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.361 -7.905 -5.260 1.00 0.00 H new ATOM 0 HE3 TRP A 19 5.806 -9.222 -2.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.456 -10.492 -3.986 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.732 -11.403 -2.049 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.053 -12.040 -2.647 1.00 0.00 H new ATOM 278 N MET A 20 2.931 -7.529 -4.416 1.00 0.00 N ATOM 279 CA MET A 20 1.526 -7.235 -4.011 1.00 0.00 C ATOM 280 C MET A 20 1.335 -7.502 -2.517 1.00 0.00 C ATOM 281 O MET A 20 2.163 -8.114 -1.873 1.00 0.00 O ATOM 282 CB MET A 20 0.668 -8.201 -4.829 1.00 0.00 C ATOM 283 CG MET A 20 1.049 -8.105 -6.306 1.00 0.00 C ATOM 284 SD MET A 20 -0.345 -7.435 -7.246 1.00 0.00 S ATOM 285 CE MET A 20 0.010 -5.684 -6.962 1.00 0.00 C ATOM 0 H MET A 20 3.238 -8.488 -4.251 1.00 0.00 H new ATOM 0 HA MET A 20 1.260 -6.193 -4.188 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.811 -9.221 -4.472 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.388 -7.963 -4.700 1.00 0.00 H new ATOM 0 HG2 MET A 20 1.923 -7.466 -6.426 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.319 -9.090 -6.688 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.577 -5.077 -7.652 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.250 -5.422 -5.936 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.071 -5.497 -7.127 1.00 0.00 H new ATOM 295 N ARG A 21 0.240 -7.057 -1.968 1.00 0.00 N ATOM 296 CA ARG A 21 -0.022 -7.293 -0.520 1.00 0.00 C ATOM 297 C ARG A 21 -1.317 -8.090 -0.356 1.00 0.00 C ATOM 298 O ARG A 21 -2.402 -7.566 -0.508 1.00 0.00 O ATOM 299 CB ARG A 21 -0.166 -5.901 0.092 1.00 0.00 C ATOM 300 CG ARG A 21 -0.483 -6.030 1.583 1.00 0.00 C ATOM 301 CD ARG A 21 -0.709 -4.637 2.176 1.00 0.00 C ATOM 302 NE ARG A 21 -1.540 -4.864 3.391 1.00 0.00 N ATOM 303 CZ ARG A 21 -2.162 -3.863 3.955 1.00 0.00 C ATOM 304 NH1 ARG A 21 -1.945 -2.642 3.546 1.00 0.00 N ATOM 305 NH2 ARG A 21 -3.002 -4.084 4.929 1.00 0.00 N ATOM 0 H ARG A 21 -0.487 -6.538 -2.460 1.00 0.00 H new ATOM 0 HA ARG A 21 0.773 -7.863 -0.038 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.754 -5.334 -0.047 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.959 -5.350 -0.413 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.370 -6.647 1.726 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.338 -6.528 2.099 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.237 -4.158 2.429 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.218 -3.984 1.467 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.624 -5.802 3.783 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.289 -2.468 2.785 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.432 -1.862 3.988 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.172 -5.037 5.249 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.488 -3.303 5.370 1.00 0.00 H new ATOM 319 N VAL A 22 -1.213 -9.354 -0.058 1.00 0.00 N ATOM 320 CA VAL A 22 -2.443 -10.181 0.102 1.00 0.00 C ATOM 321 C VAL A 22 -2.665 -10.529 1.575 1.00 0.00 C ATOM 322 O VAL A 22 -1.778 -10.403 2.396 1.00 0.00 O ATOM 323 CB VAL A 22 -2.174 -11.445 -0.708 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.471 -12.241 -0.859 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.643 -11.061 -2.093 1.00 0.00 C ATOM 0 H VAL A 22 -0.333 -9.850 0.082 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.337 -9.657 -0.237 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.433 -12.056 -0.193 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.278 -13.144 -1.438 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.847 -12.515 0.127 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.214 -11.632 -1.374 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.451 -11.964 -2.672 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.383 -10.449 -2.610 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.717 -10.496 -1.984 1.00 0.00 H new ATOM 335 N GLN A 23 -3.844 -10.972 1.909 1.00 0.00 N ATOM 336 CA GLN A 23 -4.135 -11.338 3.324 1.00 0.00 C ATOM 337 C GLN A 23 -4.550 -12.809 3.412 1.00 0.00 C ATOM 338 O GLN A 23 -5.695 -13.153 3.195 1.00 0.00 O ATOM 339 CB GLN A 23 -5.291 -10.427 3.739 1.00 0.00 C ATOM 340 CG GLN A 23 -5.032 -9.879 5.144 1.00 0.00 C ATOM 341 CD GLN A 23 -5.603 -8.463 5.251 1.00 0.00 C ATOM 342 OE1 GLN A 23 -6.645 -8.173 4.699 1.00 0.00 O ATOM 343 NE2 GLN A 23 -4.959 -7.565 5.945 1.00 0.00 N ATOM 0 H GLN A 23 -4.622 -11.097 1.261 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.267 -11.213 3.972 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.393 -9.605 3.030 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.229 -10.982 3.721 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.494 -10.526 5.890 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.962 -9.868 5.350 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.084 -7.810 6.408 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.331 -6.618 6.024 1.00 0.00 H new ATOM 352 N ASP A 24 -3.630 -13.677 3.727 1.00 0.00 N ATOM 353 CA ASP A 24 -3.975 -15.123 3.826 1.00 0.00 C ATOM 354 C ASP A 24 -4.192 -15.516 5.291 1.00 0.00 C ATOM 355 O ASP A 24 -3.927 -14.748 6.195 1.00 0.00 O ATOM 356 CB ASP A 24 -2.770 -15.855 3.245 1.00 0.00 C ATOM 357 CG ASP A 24 -3.210 -16.693 2.042 1.00 0.00 C ATOM 358 OD1 ASP A 24 -4.285 -16.434 1.526 1.00 0.00 O ATOM 359 OD2 ASP A 24 -2.465 -17.580 1.660 1.00 0.00 O ATOM 0 H ASP A 24 -2.655 -13.448 3.920 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.895 -15.368 3.294 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.007 -15.138 2.942 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.321 -16.496 4.003 1.00 0.00 H new ATOM 364 N THR A 25 -4.677 -16.703 5.532 1.00 0.00 N ATOM 365 CA THR A 25 -4.911 -17.139 6.939 1.00 0.00 C ATOM 366 C THR A 25 -3.663 -16.879 7.788 1.00 0.00 C ATOM 367 O THR A 25 -3.705 -16.156 8.764 1.00 0.00 O ATOM 368 CB THR A 25 -5.196 -18.639 6.847 1.00 0.00 C ATOM 369 OG1 THR A 25 -4.371 -19.215 5.844 1.00 0.00 O ATOM 370 CG2 THR A 25 -6.666 -18.859 6.492 1.00 0.00 C ATOM 0 H THR A 25 -4.921 -17.389 4.818 1.00 0.00 H new ATOM 0 HA THR A 25 -5.732 -16.597 7.409 1.00 0.00 H new ATOM 0 HB THR A 25 -4.983 -19.110 7.807 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.551 -20.177 5.785 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.868 -19.928 6.427 1.00 0.00 H new ATOM 0 HG22 THR A 25 -7.297 -18.417 7.263 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.883 -18.389 5.533 1.00 0.00 H new ATOM 378 N SER A 26 -2.554 -17.461 7.424 1.00 0.00 N ATOM 379 CA SER A 26 -1.306 -17.245 8.211 1.00 0.00 C ATOM 380 C SER A 26 -1.105 -15.751 8.480 1.00 0.00 C ATOM 381 O SER A 26 -0.565 -15.360 9.496 1.00 0.00 O ATOM 382 CB SER A 26 -0.181 -17.789 7.331 1.00 0.00 C ATOM 383 OG SER A 26 0.475 -16.706 6.684 1.00 0.00 O ATOM 0 H SER A 26 -2.457 -18.076 6.616 1.00 0.00 H new ATOM 0 HA SER A 26 -1.338 -17.741 9.181 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.530 -18.351 7.936 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.585 -18.479 6.590 1.00 0.00 H new ATOM 0 HG SER A 26 1.198 -17.051 6.120 1.00 0.00 H new ATOM 389 N GLY A 27 -1.537 -14.915 7.578 1.00 0.00 N ATOM 390 CA GLY A 27 -1.372 -13.447 7.780 1.00 0.00 C ATOM 391 C GLY A 27 -1.169 -12.764 6.426 1.00 0.00 C ATOM 392 O GLY A 27 -1.186 -13.400 5.391 1.00 0.00 O ATOM 0 H GLY A 27 -1.998 -15.184 6.709 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.251 -13.037 8.278 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.518 -13.252 8.429 1.00 0.00 H new ATOM 396 N THR A 28 -0.973 -11.473 6.424 1.00 0.00 N ATOM 397 CA THR A 28 -0.767 -10.753 5.133 1.00 0.00 C ATOM 398 C THR A 28 0.669 -10.947 4.646 1.00 0.00 C ATOM 399 O THR A 28 1.617 -10.608 5.327 1.00 0.00 O ATOM 400 CB THR A 28 -1.033 -9.282 5.451 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.183 -9.177 6.278 1.00 0.00 O ATOM 402 CG2 THR A 28 -1.265 -8.513 4.150 1.00 0.00 C ATOM 0 H THR A 28 -0.947 -10.886 7.258 1.00 0.00 H new ATOM 0 HA THR A 28 -1.423 -11.122 4.344 1.00 0.00 H new ATOM 0 HB THR A 28 -0.173 -8.861 5.972 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.176 -8.312 6.739 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.455 -7.464 4.376 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.381 -8.594 3.517 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.125 -8.933 3.628 1.00 0.00 H new ATOM 410 N TYR A 29 0.840 -11.489 3.472 1.00 0.00 N ATOM 411 CA TYR A 29 2.221 -11.701 2.948 1.00 0.00 C ATOM 412 C TYR A 29 2.460 -10.833 1.713 1.00 0.00 C ATOM 413 O TYR A 29 1.763 -9.868 1.472 1.00 0.00 O ATOM 414 CB TYR A 29 2.295 -13.185 2.585 1.00 0.00 C ATOM 415 CG TYR A 29 1.376 -13.476 1.422 1.00 0.00 C ATOM 416 CD1 TYR A 29 1.848 -13.353 0.109 1.00 0.00 C ATOM 417 CD2 TYR A 29 0.055 -13.876 1.656 1.00 0.00 C ATOM 418 CE1 TYR A 29 0.997 -13.629 -0.969 1.00 0.00 C ATOM 419 CE2 TYR A 29 -0.794 -14.152 0.578 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.323 -14.028 -0.734 1.00 0.00 C ATOM 421 OH TYR A 29 -1.161 -14.301 -1.796 1.00 0.00 O ATOM 0 H TYR A 29 0.088 -11.794 2.854 1.00 0.00 H new ATOM 0 HA TYR A 29 2.981 -11.427 3.680 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.319 -13.455 2.327 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.012 -13.793 3.444 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.867 -13.046 -0.072 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.309 -13.972 2.668 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.360 -13.534 -1.982 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.813 -14.461 0.759 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.815 -14.980 -1.530 1.00 0.00 H new ATOM 431 N TYR A 30 3.443 -11.175 0.928 1.00 0.00 N ATOM 432 CA TYR A 30 3.733 -10.375 -0.296 1.00 0.00 C ATOM 433 C TYR A 30 3.852 -11.301 -1.510 1.00 0.00 C ATOM 434 O TYR A 30 4.699 -12.170 -1.560 1.00 0.00 O ATOM 435 CB TYR A 30 5.067 -9.683 -0.009 1.00 0.00 C ATOM 436 CG TYR A 30 4.841 -8.525 0.935 1.00 0.00 C ATOM 437 CD1 TYR A 30 4.503 -7.264 0.428 1.00 0.00 C ATOM 438 CD2 TYR A 30 4.968 -8.711 2.317 1.00 0.00 C ATOM 439 CE1 TYR A 30 4.292 -6.191 1.302 1.00 0.00 C ATOM 440 CE2 TYR A 30 4.757 -7.637 3.191 1.00 0.00 C ATOM 441 CZ TYR A 30 4.419 -6.378 2.683 1.00 0.00 C ATOM 442 OH TYR A 30 4.210 -5.320 3.545 1.00 0.00 O ATOM 0 H TYR A 30 4.059 -11.974 1.080 1.00 0.00 H new ATOM 0 HA TYR A 30 2.945 -9.656 -0.521 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.770 -10.392 0.429 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.512 -9.327 -0.938 1.00 0.00 H new ATOM 0 HD1 TYR A 30 4.405 -7.119 -0.638 1.00 0.00 H new ATOM 0 HD2 TYR A 30 5.229 -9.683 2.709 1.00 0.00 H new ATOM 0 HE1 TYR A 30 4.031 -5.219 0.910 1.00 0.00 H new ATOM 0 HE2 TYR A 30 4.855 -7.781 4.257 1.00 0.00 H new ATOM 0 HH TYR A 30 3.865 -5.657 4.398 1.00 0.00 H new ATOM 452 N TRP A 31 3.008 -11.123 -2.489 1.00 0.00 N ATOM 453 CA TRP A 31 3.068 -11.993 -3.699 1.00 0.00 C ATOM 454 C TRP A 31 4.027 -11.392 -4.731 1.00 0.00 C ATOM 455 O TRP A 31 4.081 -10.196 -4.917 1.00 0.00 O ATOM 456 CB TRP A 31 1.635 -12.011 -4.239 1.00 0.00 C ATOM 457 CG TRP A 31 1.630 -12.521 -5.645 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.408 -13.524 -6.112 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.821 -12.071 -6.771 1.00 0.00 C ATOM 460 NE1 TRP A 31 2.129 -13.718 -7.454 1.00 0.00 N ATOM 461 CE2 TRP A 31 1.158 -12.846 -7.906 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.160 -11.074 -6.916 1.00 0.00 C ATOM 463 CZ2 TRP A 31 0.542 -12.640 -9.141 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -0.783 -10.864 -8.157 1.00 0.00 C ATOM 465 CH2 TRP A 31 -0.432 -11.645 -9.267 1.00 0.00 C ATOM 0 H TRP A 31 2.278 -10.411 -2.504 1.00 0.00 H new ATOM 0 HA TRP A 31 3.432 -12.996 -3.475 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.008 -12.643 -3.611 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.211 -11.007 -4.205 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.129 -14.082 -5.533 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.585 -14.419 -8.038 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -0.436 -10.466 -6.067 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.816 -13.245 -9.993 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.537 -10.097 -8.257 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -0.914 -11.478 -10.219 1.00 0.00 H new ATOM 476 N HIS A 32 4.786 -12.208 -5.401 1.00 0.00 N ATOM 477 CA HIS A 32 5.737 -11.666 -6.412 1.00 0.00 C ATOM 478 C HIS A 32 5.152 -11.827 -7.821 1.00 0.00 C ATOM 479 O HIS A 32 5.098 -12.909 -8.370 1.00 0.00 O ATOM 480 CB HIS A 32 7.011 -12.490 -6.228 1.00 0.00 C ATOM 481 CG HIS A 32 8.201 -11.724 -6.740 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.421 -12.141 -7.210 1.00 0.00 N flip ATOM 483 CD2 HIS A 32 8.228 -10.338 -6.794 1.00 0.00 C flip ATOM 484 CE1 HIS A 32 10.195 -11.036 -7.551 1.00 0.00 C flip ATOM 485 NE2 HIS A 32 9.430 -9.976 -7.281 1.00 0.00 N flip ATOM 0 H HIS A 32 4.791 -13.222 -5.295 1.00 0.00 H new ATOM 0 HA HIS A 32 5.933 -10.601 -6.286 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.149 -12.730 -5.174 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.921 -13.437 -6.761 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.431 -9.671 -6.499 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.199 -11.036 -7.949 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.721 -9.009 -7.426 1.00 0.00 H new ATOM 493 N ILE A 33 4.699 -10.747 -8.391 1.00 0.00 N ATOM 494 CA ILE A 33 4.089 -10.788 -9.751 1.00 0.00 C ATOM 495 C ILE A 33 5.065 -11.305 -10.823 1.00 0.00 C ATOM 496 O ILE A 33 4.661 -12.033 -11.706 1.00 0.00 O ATOM 497 CB ILE A 33 3.708 -9.334 -10.032 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.736 -8.851 -8.953 1.00 0.00 C ATOM 499 CG2 ILE A 33 3.037 -9.236 -11.404 1.00 0.00 C ATOM 500 CD1 ILE A 33 2.135 -7.506 -9.368 1.00 0.00 C ATOM 0 H ILE A 33 4.726 -9.820 -7.965 1.00 0.00 H new ATOM 0 HA ILE A 33 3.242 -11.473 -9.785 1.00 0.00 H new ATOM 0 HB ILE A 33 4.604 -8.713 -10.024 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.944 -9.585 -8.808 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.256 -8.750 -8.000 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.766 -8.199 -11.603 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.727 -9.585 -12.172 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.139 -9.854 -11.415 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.443 -7.164 -8.598 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.933 -6.773 -9.491 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.601 -7.622 -10.311 1.00 0.00 H new ATOM 512 N PRO A 34 6.311 -10.901 -10.741 1.00 0.00 N ATOM 513 CA PRO A 34 7.301 -11.334 -11.760 1.00 0.00 C ATOM 514 C PRO A 34 7.665 -12.816 -11.602 1.00 0.00 C ATOM 515 O PRO A 34 7.423 -13.617 -12.482 1.00 0.00 O ATOM 516 CB PRO A 34 8.506 -10.438 -11.499 1.00 0.00 C ATOM 517 CG PRO A 34 8.383 -10.024 -10.068 1.00 0.00 C ATOM 518 CD PRO A 34 6.914 -10.028 -9.724 1.00 0.00 C ATOM 0 HA PRO A 34 6.919 -11.242 -12.777 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.440 -10.972 -11.676 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.504 -9.572 -12.161 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.931 -10.709 -9.421 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.810 -9.033 -9.917 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.741 -10.410 -8.718 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.493 -9.023 -9.761 1.00 0.00 H new ATOM 526 N THR A 35 8.252 -13.190 -10.499 1.00 0.00 N ATOM 527 CA THR A 35 8.635 -14.622 -10.314 1.00 0.00 C ATOM 528 C THR A 35 7.463 -15.428 -9.746 1.00 0.00 C ATOM 529 O THR A 35 7.238 -16.560 -10.125 1.00 0.00 O ATOM 530 CB THR A 35 9.797 -14.597 -9.326 1.00 0.00 C ATOM 531 OG1 THR A 35 10.365 -13.294 -9.297 1.00 0.00 O ATOM 532 CG2 THR A 35 10.859 -15.610 -9.755 1.00 0.00 C ATOM 0 H THR A 35 8.483 -12.572 -9.721 1.00 0.00 H new ATOM 0 HA THR A 35 8.909 -15.095 -11.257 1.00 0.00 H new ATOM 0 HB THR A 35 9.433 -14.857 -8.332 1.00 0.00 H new ATOM 0 HG1 THR A 35 10.287 -12.923 -8.393 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.688 -15.590 -9.047 1.00 0.00 H new ATOM 0 HG22 THR A 35 10.423 -16.609 -9.774 1.00 0.00 H new ATOM 0 HG23 THR A 35 11.225 -15.355 -10.750 1.00 0.00 H new ATOM 540 N GLY A 36 6.716 -14.859 -8.842 1.00 0.00 N ATOM 541 CA GLY A 36 5.562 -15.602 -8.259 1.00 0.00 C ATOM 542 C GLY A 36 5.910 -16.067 -6.843 1.00 0.00 C ATOM 543 O GLY A 36 5.138 -16.748 -6.198 1.00 0.00 O ATOM 0 H GLY A 36 6.853 -13.915 -8.482 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.680 -14.962 -8.236 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.317 -16.461 -8.884 1.00 0.00 H new ATOM 547 N THR A 37 7.065 -15.706 -6.355 1.00 0.00 N ATOM 548 CA THR A 37 7.459 -16.131 -4.981 1.00 0.00 C ATOM 549 C THR A 37 6.664 -15.349 -3.935 1.00 0.00 C ATOM 550 O THR A 37 6.187 -14.261 -4.185 1.00 0.00 O ATOM 551 CB THR A 37 8.946 -15.795 -4.874 1.00 0.00 C ATOM 552 OG1 THR A 37 9.561 -15.961 -6.144 1.00 0.00 O ATOM 553 CG2 THR A 37 9.609 -16.724 -3.858 1.00 0.00 C ATOM 0 H THR A 37 7.753 -15.136 -6.847 1.00 0.00 H new ATOM 0 HA THR A 37 7.262 -17.189 -4.807 1.00 0.00 H new ATOM 0 HB THR A 37 9.062 -14.762 -4.547 1.00 0.00 H new ATOM 0 HG1 THR A 37 10.514 -15.744 -6.077 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.669 -16.483 -3.783 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.137 -16.594 -2.884 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.494 -17.758 -4.182 1.00 0.00 H new ATOM 561 N THR A 38 6.524 -15.893 -2.759 1.00 0.00 N ATOM 562 CA THR A 38 5.768 -15.178 -1.693 1.00 0.00 C ATOM 563 C THR A 38 6.678 -14.940 -0.483 1.00 0.00 C ATOM 564 O THR A 38 7.689 -15.593 -0.320 1.00 0.00 O ATOM 565 CB THR A 38 4.614 -16.111 -1.328 1.00 0.00 C ATOM 566 OG1 THR A 38 5.064 -17.458 -1.365 1.00 0.00 O ATOM 567 CG2 THR A 38 3.471 -15.926 -2.328 1.00 0.00 C ATOM 0 H THR A 38 6.900 -16.802 -2.489 1.00 0.00 H new ATOM 0 HA THR A 38 5.407 -14.203 -2.019 1.00 0.00 H new ATOM 0 HB THR A 38 4.259 -15.874 -0.325 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.325 -18.056 -1.129 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.648 -16.592 -2.067 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.125 -14.893 -2.298 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.824 -16.162 -3.332 1.00 0.00 H new ATOM 575 N GLN A 39 6.332 -14.009 0.361 1.00 0.00 N ATOM 576 CA GLN A 39 7.185 -13.737 1.553 1.00 0.00 C ATOM 577 C GLN A 39 6.317 -13.344 2.751 1.00 0.00 C ATOM 578 O GLN A 39 5.255 -13.893 2.966 1.00 0.00 O ATOM 579 CB GLN A 39 8.086 -12.575 1.134 1.00 0.00 C ATOM 580 CG GLN A 39 8.863 -12.958 -0.127 1.00 0.00 C ATOM 581 CD GLN A 39 10.172 -12.170 -0.181 1.00 0.00 C ATOM 582 OE1 GLN A 39 10.163 -10.961 -0.308 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.308 -12.807 -0.089 1.00 0.00 N ATOM 0 H GLN A 39 5.499 -13.426 0.279 1.00 0.00 H new ATOM 0 HA GLN A 39 7.761 -14.611 1.858 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.485 -11.685 0.947 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.778 -12.329 1.939 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.071 -14.028 -0.128 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.264 -12.749 -1.013 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.317 -13.821 0.018 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.187 -12.290 -0.124 1.00 0.00 H new ATOM 592 N TRP A 40 6.762 -12.401 3.535 1.00 0.00 N ATOM 593 CA TRP A 40 5.965 -11.976 4.720 1.00 0.00 C ATOM 594 C TRP A 40 6.030 -10.457 4.880 1.00 0.00 C ATOM 595 O TRP A 40 5.024 -9.777 4.877 1.00 0.00 O ATOM 596 CB TRP A 40 6.636 -12.666 5.907 1.00 0.00 C ATOM 597 CG TRP A 40 5.808 -12.467 7.136 1.00 0.00 C ATOM 598 CD1 TRP A 40 6.139 -11.662 8.170 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.525 -13.067 7.477 1.00 0.00 C ATOM 600 NE1 TRP A 40 5.142 -11.729 9.126 1.00 0.00 N ATOM 601 CE2 TRP A 40 4.124 -12.582 8.745 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.678 -13.976 6.817 1.00 0.00 C ATOM 603 CZ2 TRP A 40 2.926 -12.984 9.336 1.00 0.00 C ATOM 604 CZ3 TRP A 40 2.471 -14.382 7.409 1.00 0.00 C ATOM 605 CH2 TRP A 40 2.096 -13.887 8.667 1.00 0.00 C ATOM 0 H TRP A 40 7.644 -11.906 3.406 1.00 0.00 H new ATOM 0 HA TRP A 40 4.912 -12.242 4.631 1.00 0.00 H new ATOM 0 HB2 TRP A 40 6.753 -13.730 5.703 1.00 0.00 H new ATOM 0 HB3 TRP A 40 7.636 -12.259 6.060 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.036 -11.064 8.238 1.00 0.00 H new ATOM 0 HE1 TRP A 40 5.156 -11.212 10.005 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.958 -14.364 5.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.642 -12.600 10.304 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.828 -15.079 6.893 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.167 -14.204 9.118 1.00 0.00 H new ATOM 616 N GLU A 41 7.211 -9.924 5.021 1.00 0.00 N ATOM 617 CA GLU A 41 7.352 -8.448 5.182 1.00 0.00 C ATOM 618 C GLU A 41 7.497 -7.781 3.811 1.00 0.00 C ATOM 619 O GLU A 41 7.754 -8.442 2.824 1.00 0.00 O ATOM 620 CB GLU A 41 8.627 -8.260 6.008 1.00 0.00 C ATOM 621 CG GLU A 41 8.638 -9.257 7.170 1.00 0.00 C ATOM 622 CD GLU A 41 9.655 -8.806 8.220 1.00 0.00 C ATOM 623 OE1 GLU A 41 10.055 -7.655 8.173 1.00 0.00 O ATOM 624 OE2 GLU A 41 10.018 -9.621 9.053 1.00 0.00 O ATOM 0 H GLU A 41 8.087 -10.447 5.032 1.00 0.00 H new ATOM 0 HA GLU A 41 6.484 -7.999 5.665 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.505 -8.409 5.379 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.678 -7.240 6.390 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.645 -9.324 7.615 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.892 -10.253 6.806 1.00 0.00 H new ATOM 631 N PRO A 42 7.327 -6.488 3.797 1.00 0.00 N ATOM 632 CA PRO A 42 7.438 -5.719 2.532 1.00 0.00 C ATOM 633 C PRO A 42 8.900 -5.652 2.075 1.00 0.00 C ATOM 634 O PRO A 42 9.741 -5.113 2.766 1.00 0.00 O ATOM 635 CB PRO A 42 6.919 -4.333 2.909 1.00 0.00 C ATOM 636 CG PRO A 42 7.133 -4.231 4.386 1.00 0.00 C ATOM 637 CD PRO A 42 7.018 -5.625 4.943 1.00 0.00 C ATOM 0 HA PRO A 42 6.883 -6.165 1.707 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.459 -3.550 2.376 1.00 0.00 H new ATOM 0 HB3 PRO A 42 5.865 -4.223 2.654 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.113 -3.807 4.606 1.00 0.00 H new ATOM 0 HG3 PRO A 42 6.392 -3.572 4.839 1.00 0.00 H new ATOM 0 HD2 PRO A 42 7.716 -5.786 5.764 1.00 0.00 H new ATOM 0 HD3 PRO A 42 6.018 -5.819 5.332 1.00 0.00 H new ATOM 645 N PRO A 43 9.151 -6.207 0.919 1.00 0.00 N ATOM 646 CA PRO A 43 10.524 -6.215 0.360 1.00 0.00 C ATOM 647 C PRO A 43 10.911 -4.818 -0.135 1.00 0.00 C ATOM 648 O PRO A 43 10.128 -4.132 -0.761 1.00 0.00 O ATOM 649 CB PRO A 43 10.431 -7.196 -0.805 1.00 0.00 C ATOM 650 CG PRO A 43 8.990 -7.188 -1.205 1.00 0.00 C ATOM 651 CD PRO A 43 8.189 -6.872 0.033 1.00 0.00 C ATOM 0 HA PRO A 43 11.281 -6.498 1.091 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.072 -6.889 -1.632 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.752 -8.194 -0.507 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.810 -6.444 -1.981 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.699 -8.155 -1.616 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.342 -6.224 -0.194 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.786 -7.776 0.489 1.00 0.00 H new