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= -12.2! C(o=-16!,f=-14!) USER MOD Set 1.2: A 35 THR OG1 : rot -170:sc= -3.18! USER MOD Set 1.3: A 37 THR OG1 : rot 141:sc= -0.85 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.0531 K(o=-0.053,f=-1.8!) 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= -1.75! USER MOD Single : A 29 TYR OH : rot 180:sc= -0.35 USER MOD Single : A 30 TYR OH : rot -15:sc= -0.451 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.00226 USER MOD Single : A 39 GLN : amide:sc= -5.55! C(o=-5.5!,f=-7.7!) USER MOD ----------------------------------------------------------------- ATOM 204 N LEU A 15 4.710 -0.752 -1.398 1.00 0.00 N ATOM 205 CA LEU A 15 5.699 -1.726 -1.940 1.00 0.00 C ATOM 206 C LEU A 15 6.226 -1.240 -3.292 1.00 0.00 C ATOM 207 O LEU A 15 5.676 -0.332 -3.882 1.00 0.00 O ATOM 208 CB LEU A 15 4.921 -3.033 -2.106 1.00 0.00 C ATOM 209 CG LEU A 15 4.759 -3.705 -0.742 1.00 0.00 C ATOM 210 CD1 LEU A 15 6.139 -3.948 -0.126 1.00 0.00 C ATOM 211 CD2 LEU A 15 3.944 -2.796 0.181 1.00 0.00 C ATOM 0 HA LEU A 15 6.562 -1.848 -1.285 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.943 -2.834 -2.544 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.447 -3.698 -2.791 1.00 0.00 H new ATOM 0 HG LEU A 15 4.242 -4.657 -0.866 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.024 -4.427 0.846 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.722 -4.594 -0.782 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.655 -2.996 -0.003 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.828 -3.275 1.153 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.461 -1.845 0.304 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.961 -2.621 -0.256 1.00 0.00 H new ATOM 223 N PRO A 16 7.279 -1.867 -3.739 1.00 0.00 N ATOM 224 CA PRO A 16 7.889 -1.497 -5.039 1.00 0.00 C ATOM 225 C PRO A 16 6.985 -1.932 -6.196 1.00 0.00 C ATOM 226 O PRO A 16 5.815 -2.205 -6.011 1.00 0.00 O ATOM 227 CB PRO A 16 9.206 -2.269 -5.050 1.00 0.00 C ATOM 228 CG PRO A 16 8.980 -3.425 -4.128 1.00 0.00 C ATOM 229 CD PRO A 16 7.994 -2.969 -3.086 1.00 0.00 C ATOM 0 HA PRO A 16 8.033 -0.423 -5.157 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.457 -2.608 -6.055 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.032 -1.646 -4.708 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.593 -4.285 -4.675 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.916 -3.737 -3.664 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.315 -3.772 -2.799 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.497 -2.637 -2.178 1.00 0.00 H new ATOM 237 N ALA A 17 7.513 -1.993 -7.387 1.00 0.00 N ATOM 238 CA ALA A 17 6.677 -2.406 -8.551 1.00 0.00 C ATOM 239 C ALA A 17 6.855 -3.899 -8.835 1.00 0.00 C ATOM 240 O ALA A 17 7.943 -4.365 -9.111 1.00 0.00 O ATOM 241 CB ALA A 17 7.193 -1.572 -9.724 1.00 0.00 C ATOM 0 H ALA A 17 8.485 -1.775 -7.605 1.00 0.00 H new ATOM 0 HA ALA A 17 5.614 -2.245 -8.370 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.627 -1.818 -10.622 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.073 -0.513 -9.498 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.248 -1.790 -9.889 1.00 0.00 H new ATOM 247 N GLY A 18 5.791 -4.653 -8.773 1.00 0.00 N ATOM 248 CA GLY A 18 5.892 -6.116 -9.041 1.00 0.00 C ATOM 249 C GLY A 18 5.623 -6.896 -7.753 1.00 0.00 C ATOM 250 O GLY A 18 5.649 -8.108 -7.739 1.00 0.00 O ATOM 0 H GLY A 18 4.854 -4.318 -8.548 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.175 -6.405 -9.809 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.884 -6.358 -9.424 1.00 0.00 H new ATOM 254 N TRP A 19 5.362 -6.214 -6.673 1.00 0.00 N ATOM 255 CA TRP A 19 5.086 -6.928 -5.395 1.00 0.00 C ATOM 256 C TRP A 19 3.659 -6.617 -4.932 1.00 0.00 C ATOM 257 O TRP A 19 3.176 -5.511 -5.081 1.00 0.00 O ATOM 258 CB TRP A 19 6.114 -6.378 -4.409 1.00 0.00 C ATOM 259 CG TRP A 19 7.387 -7.153 -4.544 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.484 -6.733 -5.216 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.710 -8.470 -4.013 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.460 -7.708 -5.129 1.00 0.00 N ATOM 263 CE2 TRP A 19 9.033 -8.797 -4.397 1.00 0.00 C ATOM 264 CE3 TRP A 19 6.994 -9.403 -3.241 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.623 -10.008 -4.031 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.587 -10.623 -2.870 1.00 0.00 C ATOM 267 CH2 TRP A 19 8.898 -10.923 -3.264 1.00 0.00 C ATOM 0 H TRP A 19 5.328 -5.196 -6.620 1.00 0.00 H new ATOM 0 HA TRP A 19 5.162 -8.011 -5.489 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.295 -5.321 -4.605 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.735 -6.453 -3.390 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.581 -5.791 -5.735 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.384 -7.632 -5.554 1.00 0.00 H new ATOM 0 HE3 TRP A 19 5.983 -9.181 -2.932 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.633 -10.236 -4.339 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 7.029 -11.333 -2.278 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.348 -11.861 -2.975 1.00 0.00 H new ATOM 278 N MET A 20 2.976 -7.585 -4.387 1.00 0.00 N ATOM 279 CA MET A 20 1.577 -7.344 -3.935 1.00 0.00 C ATOM 280 C MET A 20 1.437 -7.619 -2.435 1.00 0.00 C ATOM 281 O MET A 20 2.289 -8.227 -1.818 1.00 0.00 O ATOM 282 CB MET A 20 0.727 -8.336 -4.731 1.00 0.00 C ATOM 283 CG MET A 20 1.064 -8.229 -6.221 1.00 0.00 C ATOM 284 SD MET A 20 0.150 -6.846 -6.947 1.00 0.00 S ATOM 285 CE MET A 20 -1.331 -7.775 -7.413 1.00 0.00 C ATOM 0 H MET A 20 3.325 -8.531 -4.235 1.00 0.00 H new ATOM 0 HA MET A 20 1.272 -6.310 -4.098 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.911 -9.351 -4.379 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.332 -8.131 -4.573 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.136 -8.080 -6.353 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.806 -9.157 -6.731 1.00 0.00 H new ATOM 0 HE1 MET A 20 -2.046 -7.104 -7.889 1.00 0.00 H new ATOM 0 HE2 MET A 20 -1.059 -8.568 -8.109 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.781 -8.213 -6.522 1.00 0.00 H new ATOM 295 N ARG A 21 0.357 -7.180 -1.853 1.00 0.00 N ATOM 296 CA ARG A 21 0.133 -7.417 -0.398 1.00 0.00 C ATOM 297 C ARG A 21 -1.161 -8.210 -0.203 1.00 0.00 C ATOM 298 O ARG A 21 -2.248 -7.685 -0.352 1.00 0.00 O ATOM 299 CB ARG A 21 0.009 -6.021 0.216 1.00 0.00 C ATOM 300 CG ARG A 21 -0.131 -6.140 1.736 1.00 0.00 C ATOM 301 CD ARG A 21 0.047 -4.760 2.373 1.00 0.00 C ATOM 302 NE ARG A 21 0.521 -5.034 3.758 1.00 0.00 N ATOM 303 CZ ARG A 21 0.586 -4.063 4.629 1.00 0.00 C ATOM 304 NH1 ARG A 21 -0.300 -3.105 4.607 1.00 0.00 N ATOM 305 NH2 ARG A 21 1.539 -4.052 5.521 1.00 0.00 N ATOM 0 H ARG A 21 -0.386 -6.664 -2.325 1.00 0.00 H new ATOM 0 HA ARG A 21 0.937 -7.990 0.065 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.886 -5.424 -0.033 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.856 -5.505 -0.200 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.109 -6.547 1.991 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.614 -6.832 2.128 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.770 -4.160 1.820 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.891 -4.204 2.379 1.00 0.00 H new ATOM 0 HE ARG A 21 0.795 -5.979 4.026 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.044 -3.114 3.909 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.249 -2.347 5.288 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.231 -4.801 5.537 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.591 -3.294 6.202 1.00 0.00 H new ATOM 319 N VAL A 22 -1.060 -9.469 0.119 1.00 0.00 N ATOM 320 CA VAL A 22 -2.296 -10.283 0.307 1.00 0.00 C ATOM 321 C VAL A 22 -2.519 -10.595 1.786 1.00 0.00 C ATOM 322 O VAL A 22 -1.628 -10.472 2.602 1.00 0.00 O ATOM 323 CB VAL A 22 -2.047 -11.572 -0.468 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.332 -12.400 -0.508 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.609 -11.233 -1.896 1.00 0.00 C ATOM 0 H VAL A 22 -0.182 -9.968 0.260 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.183 -9.755 -0.043 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.262 -12.146 0.024 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.154 -13.322 -1.062 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.641 -12.642 0.509 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.119 -11.827 -0.999 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.431 -12.154 -2.450 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.392 -10.658 -2.390 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.692 -10.645 -1.865 1.00 0.00 H new ATOM 335 N GLN A 23 -3.705 -11.007 2.125 1.00 0.00 N ATOM 336 CA GLN A 23 -4.010 -11.346 3.544 1.00 0.00 C ATOM 337 C GLN A 23 -4.469 -12.803 3.641 1.00 0.00 C ATOM 338 O GLN A 23 -5.649 -13.094 3.628 1.00 0.00 O ATOM 339 CB GLN A 23 -5.140 -10.397 3.945 1.00 0.00 C ATOM 340 CG GLN A 23 -5.018 -10.058 5.433 1.00 0.00 C ATOM 341 CD GLN A 23 -5.797 -8.776 5.731 1.00 0.00 C ATOM 342 OE1 GLN A 23 -6.448 -8.230 4.862 1.00 0.00 O ATOM 343 NE2 GLN A 23 -5.756 -8.267 6.932 1.00 0.00 N ATOM 0 H GLN A 23 -4.484 -11.125 1.477 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.143 -11.238 4.195 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.093 -9.486 3.348 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.106 -10.860 3.745 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.404 -10.879 6.037 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.970 -9.930 5.703 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.210 -8.725 7.662 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -6.270 -7.411 7.141 1.00 0.00 H new ATOM 352 N ASP A 24 -3.548 -13.723 3.732 1.00 0.00 N ATOM 353 CA ASP A 24 -3.938 -15.158 3.820 1.00 0.00 C ATOM 354 C ASP A 24 -4.595 -15.450 5.172 1.00 0.00 C ATOM 355 O ASP A 24 -4.655 -14.603 6.040 1.00 0.00 O ATOM 356 CB ASP A 24 -2.630 -15.929 3.679 1.00 0.00 C ATOM 357 CG ASP A 24 -2.685 -16.802 2.424 1.00 0.00 C ATOM 358 OD1 ASP A 24 -3.134 -16.310 1.403 1.00 0.00 O ATOM 359 OD2 ASP A 24 -2.276 -17.949 2.505 1.00 0.00 O ATOM 0 H ASP A 24 -2.544 -13.543 3.749 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.661 -15.438 3.054 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.792 -15.235 3.616 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.465 -16.550 4.560 1.00 0.00 H new ATOM 364 N THR A 25 -5.092 -16.644 5.355 1.00 0.00 N ATOM 365 CA THR A 25 -5.749 -16.989 6.650 1.00 0.00 C ATOM 366 C THR A 25 -4.712 -17.023 7.776 1.00 0.00 C ATOM 367 O THR A 25 -5.046 -17.165 8.936 1.00 0.00 O ATOM 368 CB THR A 25 -6.349 -18.379 6.434 1.00 0.00 C ATOM 369 OG1 THR A 25 -5.308 -19.346 6.420 1.00 0.00 O ATOM 370 CG2 THR A 25 -7.098 -18.412 5.100 1.00 0.00 C ATOM 0 H THR A 25 -5.072 -17.395 4.665 1.00 0.00 H new ATOM 0 HA THR A 25 -6.506 -16.258 6.935 1.00 0.00 H new ATOM 0 HB THR A 25 -7.044 -18.605 7.243 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.691 -20.237 6.283 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.525 -19.403 4.947 1.00 0.00 H new ATOM 0 HG22 THR A 25 -7.897 -17.671 5.113 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.406 -18.186 4.289 1.00 0.00 H new ATOM 378 N SER A 26 -3.456 -16.894 7.445 1.00 0.00 N ATOM 379 CA SER A 26 -2.401 -16.920 8.498 1.00 0.00 C ATOM 380 C SER A 26 -1.891 -15.502 8.770 1.00 0.00 C ATOM 381 O SER A 26 -1.413 -15.201 9.845 1.00 0.00 O ATOM 382 CB SER A 26 -1.286 -17.789 7.919 1.00 0.00 C ATOM 383 OG SER A 26 -1.419 -19.114 8.415 1.00 0.00 O ATOM 0 H SER A 26 -3.115 -16.772 6.492 1.00 0.00 H new ATOM 0 HA SER A 26 -2.772 -17.311 9.445 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.337 -17.789 6.830 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.313 -17.382 8.192 1.00 0.00 H new ATOM 0 HG SER A 26 -0.706 -19.675 8.044 1.00 0.00 H new ATOM 389 N GLY A 27 -1.989 -14.631 7.803 1.00 0.00 N ATOM 390 CA GLY A 27 -1.509 -13.236 8.007 1.00 0.00 C ATOM 391 C GLY A 27 -1.326 -12.557 6.650 1.00 0.00 C ATOM 392 O GLY A 27 -1.624 -13.124 5.617 1.00 0.00 O ATOM 0 H GLY A 27 -2.380 -14.825 6.881 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.225 -12.678 8.611 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.566 -13.241 8.553 1.00 0.00 H new ATOM 396 N THR A 28 -0.836 -11.348 6.642 1.00 0.00 N ATOM 397 CA THR A 28 -0.635 -10.635 5.348 1.00 0.00 C ATOM 398 C THR A 28 0.798 -10.839 4.849 1.00 0.00 C ATOM 399 O THR A 28 1.751 -10.451 5.497 1.00 0.00 O ATOM 400 CB THR A 28 -0.890 -9.161 5.666 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.152 -9.029 6.304 1.00 0.00 O ATOM 402 CG2 THR A 28 -0.883 -8.347 4.371 1.00 0.00 C ATOM 0 H THR A 28 -0.566 -10.823 7.474 1.00 0.00 H new ATOM 0 HA THR A 28 -1.298 -11.003 4.565 1.00 0.00 H new ATOM 0 HB THR A 28 -0.106 -8.791 6.327 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.317 -8.085 6.510 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.065 -7.297 4.600 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.086 -8.449 3.882 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.665 -8.714 3.706 1.00 0.00 H new ATOM 410 N TYR A 29 0.960 -11.445 3.704 1.00 0.00 N ATOM 411 CA TYR A 29 2.337 -11.667 3.171 1.00 0.00 C ATOM 412 C TYR A 29 2.544 -10.863 1.886 1.00 0.00 C ATOM 413 O TYR A 29 1.913 -9.847 1.670 1.00 0.00 O ATOM 414 CB TYR A 29 2.425 -13.170 2.892 1.00 0.00 C ATOM 415 CG TYR A 29 1.472 -13.542 1.782 1.00 0.00 C ATOM 416 CD1 TYR A 29 0.135 -13.830 2.076 1.00 0.00 C ATOM 417 CD2 TYR A 29 1.928 -13.603 0.460 1.00 0.00 C ATOM 418 CE1 TYR A 29 -0.748 -14.180 1.047 1.00 0.00 C ATOM 419 CE2 TYR A 29 1.046 -13.952 -0.569 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.293 -14.241 -0.275 1.00 0.00 C ATOM 421 OH TYR A 29 -1.163 -14.586 -1.289 1.00 0.00 O ATOM 0 H TYR A 29 0.203 -11.795 3.116 1.00 0.00 H new ATOM 0 HA TYR A 29 3.106 -11.343 3.872 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.444 -13.438 2.614 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.183 -13.731 3.795 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.216 -13.782 3.096 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.960 -13.381 0.234 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.780 -14.403 1.274 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.397 -13.999 -1.589 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.686 -14.580 -2.145 1.00 0.00 H new ATOM 431 N TYR A 30 3.428 -11.304 1.033 1.00 0.00 N ATOM 432 CA TYR A 30 3.674 -10.557 -0.233 1.00 0.00 C ATOM 433 C TYR A 30 3.753 -11.522 -1.421 1.00 0.00 C ATOM 434 O TYR A 30 4.389 -12.555 -1.356 1.00 0.00 O ATOM 435 CB TYR A 30 5.017 -9.856 -0.018 1.00 0.00 C ATOM 436 CG TYR A 30 4.838 -8.717 0.958 1.00 0.00 C ATOM 437 CD1 TYR A 30 4.799 -8.972 2.335 1.00 0.00 C ATOM 438 CD2 TYR A 30 4.710 -7.406 0.486 1.00 0.00 C ATOM 439 CE1 TYR A 30 4.632 -7.915 3.238 1.00 0.00 C ATOM 440 CE2 TYR A 30 4.542 -6.349 1.389 1.00 0.00 C ATOM 441 CZ TYR A 30 4.503 -6.603 2.765 1.00 0.00 C ATOM 442 OH TYR A 30 4.338 -5.562 3.655 1.00 0.00 O ATOM 0 H TYR A 30 3.989 -12.147 1.157 1.00 0.00 H new ATOM 0 HA TYR A 30 2.873 -9.852 -0.458 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.752 -10.564 0.364 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.399 -9.480 -0.967 1.00 0.00 H new ATOM 0 HD1 TYR A 30 4.898 -9.984 2.700 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.741 -7.209 -0.575 1.00 0.00 H new ATOM 0 HE1 TYR A 30 4.603 -8.111 4.300 1.00 0.00 H new ATOM 0 HE2 TYR A 30 4.442 -5.338 1.024 1.00 0.00 H new ATOM 0 HH TYR A 30 4.094 -5.919 4.534 1.00 0.00 H new ATOM 452 N TRP A 31 3.112 -11.186 -2.508 1.00 0.00 N ATOM 453 CA TRP A 31 3.146 -12.074 -3.707 1.00 0.00 C ATOM 454 C TRP A 31 4.026 -11.448 -4.791 1.00 0.00 C ATOM 455 O TRP A 31 3.910 -10.281 -5.099 1.00 0.00 O ATOM 456 CB TRP A 31 1.693 -12.157 -4.172 1.00 0.00 C ATOM 457 CG TRP A 31 1.638 -12.720 -5.556 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.527 -13.598 -6.076 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.660 -12.460 -6.603 1.00 0.00 C ATOM 460 NE1 TRP A 31 2.156 -13.893 -7.375 1.00 0.00 N ATOM 461 CE2 TRP A 31 1.010 -13.217 -7.746 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.488 -11.649 -6.670 1.00 0.00 C ATOM 463 CZ2 TRP A 31 0.250 -13.170 -8.915 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.256 -11.600 -7.845 1.00 0.00 C ATOM 465 CH2 TRP A 31 -0.888 -12.359 -8.965 1.00 0.00 C ATOM 0 H TRP A 31 2.565 -10.332 -2.618 1.00 0.00 H new ATOM 0 HA TRP A 31 3.559 -13.059 -3.490 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.118 -12.784 -3.491 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.238 -11.167 -4.154 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.386 -14.002 -5.561 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.666 -14.532 -7.985 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -0.780 -11.061 -5.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.539 -13.756 -9.775 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.135 -10.974 -7.886 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.483 -12.317 -9.865 1.00 0.00 H new ATOM 476 N HIS A 32 4.911 -12.209 -5.371 1.00 0.00 N ATOM 477 CA HIS A 32 5.795 -11.638 -6.425 1.00 0.00 C ATOM 478 C HIS A 32 5.185 -11.862 -7.812 1.00 0.00 C ATOM 479 O HIS A 32 5.138 -12.964 -8.319 1.00 0.00 O ATOM 480 CB HIS A 32 7.122 -12.380 -6.269 1.00 0.00 C ATOM 481 CG HIS A 32 8.253 -11.535 -6.797 1.00 0.00 C ATOM 482 ND1 HIS A 32 8.176 -10.152 -6.883 1.00 0.00 N ATOM 483 CD2 HIS A 32 9.502 -11.868 -7.261 1.00 0.00 C ATOM 484 CE1 HIS A 32 9.346 -9.711 -7.381 1.00 0.00 C ATOM 485 NE2 HIS A 32 10.190 -10.715 -7.629 1.00 0.00 N ATOM 0 H HIS A 32 5.060 -13.196 -5.163 1.00 0.00 H new ATOM 0 HA HIS A 32 5.926 -10.561 -6.323 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.294 -12.617 -5.219 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.083 -13.327 -6.807 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.892 -12.873 -7.330 1.00 0.00 H new ATOM 0 HE1 HIS A 32 9.574 -8.670 -7.559 1.00 0.00 H new ATOM 0 HE2 HIS A 32 11.135 -10.651 -8.007 1.00 0.00 H new ATOM 493 N ILE A 33 4.702 -10.815 -8.416 1.00 0.00 N ATOM 494 CA ILE A 33 4.072 -10.924 -9.763 1.00 0.00 C ATOM 495 C ILE A 33 5.064 -11.392 -10.842 1.00 0.00 C ATOM 496 O ILE A 33 4.693 -12.149 -11.718 1.00 0.00 O ATOM 497 CB ILE A 33 3.596 -9.505 -10.071 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.659 -9.031 -8.957 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.852 -9.494 -11.407 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.953 -7.747 -9.397 1.00 0.00 C ATOM 0 H ILE A 33 4.717 -9.872 -8.028 1.00 0.00 H new ATOM 0 HA ILE A 33 3.271 -11.663 -9.764 1.00 0.00 H new ATOM 0 HB ILE A 33 4.455 -8.837 -10.132 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.924 -9.804 -8.732 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.225 -8.853 -8.043 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.513 -8.482 -11.626 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.521 -9.832 -12.199 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.992 -10.161 -11.350 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.286 -7.409 -8.604 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.695 -6.975 -9.600 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.374 -7.941 -10.300 1.00 0.00 H new ATOM 512 N PRO A 34 6.284 -10.912 -10.778 1.00 0.00 N ATOM 513 CA PRO A 34 7.289 -11.287 -11.806 1.00 0.00 C ATOM 514 C PRO A 34 7.772 -12.732 -11.635 1.00 0.00 C ATOM 515 O PRO A 34 7.590 -13.558 -12.507 1.00 0.00 O ATOM 516 CB PRO A 34 8.426 -10.296 -11.576 1.00 0.00 C ATOM 517 CG PRO A 34 8.298 -9.877 -10.148 1.00 0.00 C ATOM 518 CD PRO A 34 6.843 -10.000 -9.770 1.00 0.00 C ATOM 0 HA PRO A 34 6.883 -11.244 -12.816 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.395 -10.758 -11.765 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.344 -9.440 -12.246 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.916 -10.506 -9.507 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.643 -8.852 -10.017 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.726 -10.400 -8.763 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.343 -9.031 -9.789 1.00 0.00 H new ATOM 526 N THR A 35 8.400 -13.046 -10.536 1.00 0.00 N ATOM 527 CA THR A 35 8.903 -14.440 -10.344 1.00 0.00 C ATOM 528 C THR A 35 7.816 -15.336 -9.745 1.00 0.00 C ATOM 529 O THR A 35 7.770 -16.523 -10.001 1.00 0.00 O ATOM 530 CB THR A 35 10.082 -14.309 -9.385 1.00 0.00 C ATOM 531 OG1 THR A 35 10.512 -12.956 -9.344 1.00 0.00 O ATOM 532 CG2 THR A 35 11.232 -15.196 -9.866 1.00 0.00 C ATOM 0 H THR A 35 8.587 -12.404 -9.766 1.00 0.00 H new ATOM 0 HA THR A 35 9.193 -14.899 -11.289 1.00 0.00 H new ATOM 0 HB THR A 35 9.775 -14.622 -8.387 1.00 0.00 H new ATOM 0 HG1 THR A 35 11.360 -12.897 -8.856 1.00 0.00 H new ATOM 0 HG21 THR A 35 12.075 -15.103 -9.181 1.00 0.00 H new ATOM 0 HG22 THR A 35 10.902 -16.235 -9.896 1.00 0.00 H new ATOM 0 HG23 THR A 35 11.539 -14.884 -10.864 1.00 0.00 H new ATOM 540 N GLY A 36 6.940 -14.787 -8.952 1.00 0.00 N ATOM 541 CA GLY A 36 5.862 -15.619 -8.345 1.00 0.00 C ATOM 542 C GLY A 36 6.296 -16.088 -6.955 1.00 0.00 C ATOM 543 O GLY A 36 5.628 -16.880 -6.322 1.00 0.00 O ATOM 0 H GLY A 36 6.923 -13.799 -8.697 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.940 -15.042 -8.274 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.651 -16.479 -8.981 1.00 0.00 H new ATOM 547 N THR A 37 7.409 -15.605 -6.475 1.00 0.00 N ATOM 548 CA THR A 37 7.879 -16.025 -5.124 1.00 0.00 C ATOM 549 C THR A 37 7.036 -15.354 -4.040 1.00 0.00 C ATOM 550 O THR A 37 6.502 -14.281 -4.231 1.00 0.00 O ATOM 551 CB THR A 37 9.328 -15.550 -5.038 1.00 0.00 C ATOM 552 OG1 THR A 37 9.898 -15.535 -6.340 1.00 0.00 O ATOM 553 CG2 THR A 37 10.124 -16.492 -4.137 1.00 0.00 C ATOM 0 H THR A 37 8.012 -14.939 -6.958 1.00 0.00 H new ATOM 0 HA THR A 37 7.794 -17.102 -4.977 1.00 0.00 H new ATOM 0 HB THR A 37 9.357 -14.544 -4.619 1.00 0.00 H new ATOM 0 HG1 THR A 37 10.473 -14.747 -6.436 1.00 0.00 H new ATOM 0 HG21 THR A 37 11.158 -16.151 -4.077 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.685 -16.498 -3.139 1.00 0.00 H new ATOM 0 HG23 THR A 37 10.098 -17.500 -4.551 1.00 0.00 H new ATOM 561 N THR A 38 6.919 -15.974 -2.902 1.00 0.00 N ATOM 562 CA THR A 38 6.116 -15.369 -1.802 1.00 0.00 C ATOM 563 C THR A 38 6.996 -15.145 -0.571 1.00 0.00 C ATOM 564 O THR A 38 7.967 -15.844 -0.356 1.00 0.00 O ATOM 565 CB THR A 38 5.020 -16.392 -1.501 1.00 0.00 C ATOM 566 OG1 THR A 38 5.438 -17.676 -1.945 1.00 0.00 O ATOM 567 CG2 THR A 38 3.734 -15.994 -2.225 1.00 0.00 C ATOM 0 H THR A 38 7.345 -16.875 -2.684 1.00 0.00 H new ATOM 0 HA THR A 38 5.701 -14.399 -2.077 1.00 0.00 H new ATOM 0 HB THR A 38 4.835 -16.420 -0.427 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.737 -18.333 -1.751 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.954 -16.724 -2.009 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.414 -15.010 -1.883 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.916 -15.964 -3.299 1.00 0.00 H new ATOM 575 N GLN A 39 6.670 -14.176 0.239 1.00 0.00 N ATOM 576 CA GLN A 39 7.496 -13.915 1.452 1.00 0.00 C ATOM 577 C GLN A 39 6.603 -13.525 2.633 1.00 0.00 C ATOM 578 O GLN A 39 5.514 -14.038 2.797 1.00 0.00 O ATOM 579 CB GLN A 39 8.409 -12.754 1.063 1.00 0.00 C ATOM 580 CG GLN A 39 9.055 -13.044 -0.291 1.00 0.00 C ATOM 581 CD GLN A 39 9.935 -11.863 -0.700 1.00 0.00 C ATOM 582 OE1 GLN A 39 9.482 -10.735 -0.725 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.181 -12.072 -1.021 1.00 0.00 N ATOM 0 H GLN A 39 5.870 -13.555 0.115 1.00 0.00 H new ATOM 0 HA GLN A 39 8.061 -14.794 1.763 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.836 -11.828 1.013 1.00 0.00 H new ATOM 0 HB3 GLN A 39 9.178 -12.613 1.822 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.653 -13.954 -0.233 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.285 -13.216 -1.044 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.561 -13.018 -1.000 1.00 0.00 H new ATOM 0 HE22 GLN A 39 11.776 -11.289 -1.293 1.00 0.00 H new ATOM 592 N TRP A 40 7.060 -12.624 3.459 1.00 0.00 N ATOM 593 CA TRP A 40 6.245 -12.202 4.632 1.00 0.00 C ATOM 594 C TRP A 40 6.301 -10.685 4.790 1.00 0.00 C ATOM 595 O TRP A 40 5.289 -10.014 4.844 1.00 0.00 O ATOM 596 CB TRP A 40 6.906 -12.884 5.827 1.00 0.00 C ATOM 597 CG TRP A 40 6.063 -12.684 7.044 1.00 0.00 C ATOM 598 CD1 TRP A 40 6.427 -11.962 8.127 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.727 -13.194 7.320 1.00 0.00 C ATOM 600 NE1 TRP A 40 5.400 -11.998 9.054 1.00 0.00 N ATOM 601 CE2 TRP A 40 4.330 -12.745 8.602 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.831 -13.995 6.591 1.00 0.00 C ATOM 603 CZ2 TRP A 40 3.087 -13.080 9.141 1.00 0.00 C ATOM 604 CZ3 TRP A 40 2.580 -14.334 7.130 1.00 0.00 C ATOM 605 CH2 TRP A 40 2.208 -13.876 8.403 1.00 0.00 C ATOM 0 H TRP A 40 7.965 -12.161 3.371 1.00 0.00 H new ATOM 0 HA TRP A 40 5.195 -12.475 4.530 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.030 -13.949 5.629 1.00 0.00 H new ATOM 0 HB3 TRP A 40 7.902 -12.472 5.990 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.366 -11.442 8.249 1.00 0.00 H new ATOM 0 HE1 TRP A 40 5.430 -11.530 9.960 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.107 -14.352 5.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.807 -12.726 10.122 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.900 -14.951 6.562 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.243 -14.139 8.812 1.00 0.00 H new ATOM 616 N GLU A 41 7.482 -10.141 4.867 1.00 0.00 N ATOM 617 CA GLU A 41 7.620 -8.665 5.024 1.00 0.00 C ATOM 618 C GLU A 41 7.744 -7.996 3.653 1.00 0.00 C ATOM 619 O GLU A 41 7.995 -8.653 2.662 1.00 0.00 O ATOM 620 CB GLU A 41 8.904 -8.471 5.833 1.00 0.00 C ATOM 621 CG GLU A 41 8.689 -8.977 7.261 1.00 0.00 C ATOM 622 CD GLU A 41 9.380 -8.033 8.247 1.00 0.00 C ATOM 623 OE1 GLU A 41 10.405 -7.479 7.886 1.00 0.00 O ATOM 624 OE2 GLU A 41 8.874 -7.881 9.346 1.00 0.00 O ATOM 0 H GLU A 41 8.362 -10.656 4.828 1.00 0.00 H new ATOM 0 HA GLU A 41 6.756 -8.220 5.517 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.727 -9.011 5.364 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.182 -7.417 5.847 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.623 -9.033 7.481 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.090 -9.985 7.365 1.00 0.00 H new ATOM 631 N PRO A 42 7.563 -6.704 3.645 1.00 0.00 N ATOM 632 CA PRO A 42 7.655 -5.928 2.383 1.00 0.00 C ATOM 633 C PRO A 42 9.114 -5.824 1.927 1.00 0.00 C ATOM 634 O PRO A 42 9.980 -5.454 2.695 1.00 0.00 O ATOM 635 CB PRO A 42 7.104 -4.558 2.766 1.00 0.00 C ATOM 636 CG PRO A 42 7.320 -4.451 4.241 1.00 0.00 C ATOM 637 CD PRO A 42 7.259 -5.850 4.799 1.00 0.00 C ATOM 0 HA PRO A 42 7.111 -6.384 1.556 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.622 -3.761 2.233 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.047 -4.474 2.515 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.285 -3.992 4.457 1.00 0.00 H new ATOM 0 HG3 PRO A 42 6.557 -3.820 4.698 1.00 0.00 H new ATOM 0 HD2 PRO A 42 7.982 -5.992 5.602 1.00 0.00 H new ATOM 0 HD3 PRO A 42 6.275 -6.073 5.213 1.00 0.00 H new ATOM 645 N PRO A 43 9.337 -6.155 0.683 1.00 0.00 N ATOM 646 CA PRO A 43 10.705 -6.099 0.113 1.00 0.00 C ATOM 647 C PRO A 43 11.135 -4.646 -0.107 1.00 0.00 C ATOM 648 O PRO A 43 10.493 -3.898 -0.816 1.00 0.00 O ATOM 649 CB PRO A 43 10.569 -6.834 -1.217 1.00 0.00 C ATOM 650 CG PRO A 43 9.126 -6.705 -1.586 1.00 0.00 C ATOM 651 CD PRO A 43 8.346 -6.607 -0.299 1.00 0.00 C ATOM 0 HA PRO A 43 11.459 -6.542 0.764 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.212 -6.393 -1.979 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.860 -7.880 -1.121 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.964 -5.821 -2.203 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.799 -7.566 -2.170 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.520 -5.902 -0.386 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.916 -7.569 -0.019 1.00 0.00 H new