USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 318 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 50 THR OG1 : rot -68:sc= 0.126 USER MOD Set 1.2: A 53 GLN : amide:sc= 0.578 K(o=0.7,f=-2.5!) USER MOD Set 2.1: A 40 LYS NZ :NH3+ -108:sc= 0.627 (180deg=0) USER MOD Set 2.2: A 55 ASN : amide:sc= 0.415 K(o=1,f=-6.3!) USER MOD Single : A 19 THR OG1 : rot -26:sc= 0.0245 USER MOD Single : A 20 ASN : amide:sc= -0.0118 X(o=-0.012,f=-0.17) USER MOD Single : A 22 MET CE :methyl -156:sc= -1.1 (180deg=-3.12!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.0322 K(o=-0.032,f=-0.64) USER MOD Single : A 29 HIS : no HD1:sc= -4.18 K(o=-4.2,f=-5.5!) USER MOD Single : A 32 HIS : no HD1:sc= -11.7! C(o=-12!,f=-13!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.257 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -0.031 K(o=-0.031,f=-1.5) USER MOD Single : A 46 GLN : amide:sc= -0.0253 X(o=-0.025,f=0) USER MOD Single : A 47 THR OG1 : rot -66:sc= -0.198 USER MOD Single : A 48 ASN : amide:sc= -0.0265 K(o=-0.026,f=-1.4) USER MOD Single : A 56 ASN : amide:sc= -0.0511 X(o=-0.051,f=-0.025) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 19 3.019 2.363 -2.732 1.00 0.00 N ATOM 255 CA THR A 19 2.439 3.227 -1.712 1.00 0.00 C ATOM 256 C THR A 19 1.013 3.626 -2.075 1.00 0.00 C ATOM 257 O THR A 19 0.202 3.929 -1.201 1.00 0.00 O ATOM 258 CB THR A 19 3.280 4.502 -1.510 1.00 0.00 C ATOM 259 OG1 THR A 19 3.300 5.272 -2.717 1.00 0.00 O ATOM 260 CG2 THR A 19 4.703 4.152 -1.103 1.00 0.00 C ATOM 0 HA THR A 19 2.429 2.656 -0.784 1.00 0.00 H new ATOM 0 HB THR A 19 2.824 5.089 -0.713 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.161 4.680 -3.485 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.278 5.068 -0.966 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.687 3.591 -0.169 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.166 3.546 -1.882 1.00 0.00 H new ATOM 268 N ASN A 20 0.713 3.621 -3.370 1.00 0.00 N ATOM 269 CA ASN A 20 -0.616 3.982 -3.848 1.00 0.00 C ATOM 270 C ASN A 20 -1.664 2.999 -3.336 1.00 0.00 C ATOM 271 O ASN A 20 -2.594 3.380 -2.624 1.00 0.00 O ATOM 272 CB ASN A 20 -0.639 4.018 -5.378 1.00 0.00 C ATOM 273 CG ASN A 20 -0.295 5.388 -5.929 1.00 0.00 C ATOM 274 OD1 ASN A 20 -0.891 6.393 -5.541 1.00 0.00 O ATOM 275 ND2 ASN A 20 0.671 5.434 -6.839 1.00 0.00 N ATOM 0 H ASN A 20 1.373 3.371 -4.107 1.00 0.00 H new ATOM 0 HA ASN A 20 -0.855 4.974 -3.464 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.068 3.285 -5.767 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.628 3.725 -5.731 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.946 6.328 -7.246 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.138 4.575 -7.131 1.00 0.00 H new ATOM 282 N VAL A 21 -1.507 1.731 -3.703 1.00 0.00 N ATOM 283 CA VAL A 21 -2.438 0.692 -3.279 1.00 0.00 C ATOM 284 C VAL A 21 -2.621 0.702 -1.766 1.00 0.00 C ATOM 285 O VAL A 21 -3.731 0.883 -1.266 1.00 0.00 O ATOM 286 CB VAL A 21 -1.959 -0.704 -3.718 1.00 0.00 C ATOM 287 CG1 VAL A 21 -2.951 -1.771 -3.283 1.00 0.00 C ATOM 288 CG2 VAL A 21 -1.746 -0.745 -5.224 1.00 0.00 C ATOM 0 H VAL A 21 -0.744 1.399 -4.293 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.393 0.908 -3.759 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.005 -0.910 -3.233 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.595 -2.751 -3.602 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.048 -1.756 -2.197 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.922 -1.572 -3.737 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.408 -1.739 -5.517 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.684 -0.517 -5.730 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.994 -0.008 -5.505 1.00 0.00 H new ATOM 298 N MET A 22 -1.525 0.505 -1.041 1.00 0.00 N ATOM 299 CA MET A 22 -1.564 0.493 0.416 1.00 0.00 C ATOM 300 C MET A 22 -2.278 1.731 0.951 1.00 0.00 C ATOM 301 O MET A 22 -3.182 1.628 1.781 1.00 0.00 O ATOM 302 CB MET A 22 -0.146 0.422 0.986 1.00 0.00 C ATOM 303 CG MET A 22 0.578 -0.872 0.652 1.00 0.00 C ATOM 304 SD MET A 22 1.975 -1.189 1.748 1.00 0.00 S ATOM 305 CE MET A 22 3.346 -0.734 0.690 1.00 0.00 C ATOM 0 H MET A 22 -0.599 0.351 -1.439 1.00 0.00 H new ATOM 0 HA MET A 22 -2.119 -0.390 0.732 1.00 0.00 H new ATOM 0 HB2 MET A 22 0.433 1.262 0.603 1.00 0.00 H new ATOM 0 HB3 MET A 22 -0.192 0.534 2.069 1.00 0.00 H new ATOM 0 HG2 MET A 22 -0.124 -1.703 0.715 1.00 0.00 H new ATOM 0 HG3 MET A 22 0.931 -0.831 -0.378 1.00 0.00 H new ATOM 0 HE1 MET A 22 4.248 -1.248 1.022 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.123 -1.020 -0.338 1.00 0.00 H new ATOM 0 HE3 MET A 22 3.503 0.343 0.741 1.00 0.00 H new ATOM 315 N ARG A 23 -1.866 2.900 0.471 1.00 0.00 N ATOM 316 CA ARG A 23 -2.465 4.157 0.903 1.00 0.00 C ATOM 317 C ARG A 23 -3.985 4.104 0.781 1.00 0.00 C ATOM 318 O ARG A 23 -4.703 4.248 1.771 1.00 0.00 O ATOM 319 CB ARG A 23 -1.916 5.319 0.074 1.00 0.00 C ATOM 320 CG ARG A 23 -0.631 5.911 0.631 1.00 0.00 C ATOM 321 CD ARG A 23 0.013 6.871 -0.357 1.00 0.00 C ATOM 322 NE ARG A 23 1.188 7.530 0.208 1.00 0.00 N ATOM 323 CZ ARG A 23 2.136 8.100 -0.528 1.00 0.00 C ATOM 324 NH1 ARG A 23 2.047 8.092 -1.851 1.00 0.00 N ATOM 325 NH2 ARG A 23 3.175 8.680 0.060 1.00 0.00 N ATOM 0 H ARG A 23 -1.120 3.003 -0.217 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.207 4.313 1.950 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.736 4.974 -0.944 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.672 6.102 0.016 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.844 6.435 1.563 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.068 5.109 0.869 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.300 6.327 -1.257 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.715 7.624 -0.658 1.00 0.00 H new ATOM 0 HE ARG A 23 1.286 7.554 1.223 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.249 7.648 -2.306 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.776 8.530 -2.414 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.246 8.688 1.077 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.902 9.117 -0.506 1.00 0.00 H new ATOM 339 N SER A 24 -4.469 3.898 -0.440 1.00 0.00 N ATOM 340 CA SER A 24 -5.904 3.831 -0.692 1.00 0.00 C ATOM 341 C SER A 24 -6.596 2.946 0.340 1.00 0.00 C ATOM 342 O SER A 24 -7.587 3.346 0.951 1.00 0.00 O ATOM 343 CB SER A 24 -6.171 3.296 -2.100 1.00 0.00 C ATOM 344 OG SER A 24 -7.543 3.405 -2.435 1.00 0.00 O ATOM 0 H SER A 24 -3.889 3.775 -1.270 1.00 0.00 H new ATOM 0 HA SER A 24 -6.310 4.839 -0.611 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.572 3.850 -2.823 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.860 2.253 -2.161 1.00 0.00 H new ATOM 0 HG SER A 24 -7.687 3.058 -3.340 1.00 0.00 H new ATOM 350 N TRP A 25 -6.067 1.743 0.528 1.00 0.00 N ATOM 351 CA TRP A 25 -6.634 0.800 1.486 1.00 0.00 C ATOM 352 C TRP A 25 -6.665 1.401 2.887 1.00 0.00 C ATOM 353 O TRP A 25 -7.721 1.476 3.518 1.00 0.00 O ATOM 354 CB TRP A 25 -5.826 -0.499 1.493 1.00 0.00 C ATOM 355 CG TRP A 25 -6.299 -1.487 2.516 1.00 0.00 C ATOM 356 CD1 TRP A 25 -7.276 -2.427 2.357 1.00 0.00 C ATOM 357 CD2 TRP A 25 -5.816 -1.630 3.857 1.00 0.00 C ATOM 358 NE1 TRP A 25 -7.430 -3.146 3.518 1.00 0.00 N ATOM 359 CE2 TRP A 25 -6.545 -2.677 4.453 1.00 0.00 C ATOM 360 CE3 TRP A 25 -4.837 -0.977 4.610 1.00 0.00 C ATOM 361 CZ2 TRP A 25 -6.325 -3.083 5.766 1.00 0.00 C ATOM 362 CZ3 TRP A 25 -4.620 -1.381 5.914 1.00 0.00 C ATOM 363 CH2 TRP A 25 -5.361 -2.427 6.481 1.00 0.00 C ATOM 0 H TRP A 25 -5.247 1.397 0.030 1.00 0.00 H new ATOM 0 HA TRP A 25 -7.658 0.581 1.181 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -5.878 -0.956 0.505 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -4.778 -0.266 1.681 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -7.844 -2.583 1.452 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -8.095 -3.906 3.661 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -4.260 -0.171 4.181 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -6.896 -3.888 6.205 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -3.867 -0.882 6.506 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -5.167 -2.721 7.502 1.00 0.00 H new ATOM 374 N LEU A 26 -5.504 1.828 3.369 1.00 0.00 N ATOM 375 CA LEU A 26 -5.399 2.424 4.697 1.00 0.00 C ATOM 376 C LEU A 26 -6.480 3.479 4.907 1.00 0.00 C ATOM 377 O LEU A 26 -7.171 3.481 5.926 1.00 0.00 O ATOM 378 CB LEU A 26 -4.016 3.047 4.890 1.00 0.00 C ATOM 379 CG LEU A 26 -3.629 3.389 6.330 1.00 0.00 C ATOM 380 CD1 LEU A 26 -3.218 2.134 7.084 1.00 0.00 C ATOM 381 CD2 LEU A 26 -2.507 4.417 6.351 1.00 0.00 C ATOM 0 H LEU A 26 -4.621 1.773 2.861 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.540 1.635 5.435 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.271 2.360 4.488 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.964 3.959 4.295 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.498 3.819 6.827 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.946 2.396 8.106 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.050 1.430 7.099 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.363 1.675 6.588 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.245 4.648 7.383 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.635 4.014 5.837 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.837 5.326 5.848 1.00 0.00 H new ATOM 393 N PHE A 27 -6.620 4.376 3.937 1.00 0.00 N ATOM 394 CA PHE A 27 -7.618 5.437 4.015 1.00 0.00 C ATOM 395 C PHE A 27 -9.026 4.855 4.101 1.00 0.00 C ATOM 396 O PHE A 27 -9.854 5.322 4.881 1.00 0.00 O ATOM 397 CB PHE A 27 -7.509 6.359 2.798 1.00 0.00 C ATOM 398 CG PHE A 27 -6.233 7.150 2.758 1.00 0.00 C ATOM 399 CD1 PHE A 27 -5.874 7.966 3.819 1.00 0.00 C ATOM 400 CD2 PHE A 27 -5.392 7.078 1.659 1.00 0.00 C ATOM 401 CE1 PHE A 27 -4.700 8.695 3.786 1.00 0.00 C ATOM 402 CE2 PHE A 27 -4.216 7.804 1.620 1.00 0.00 C ATOM 403 CZ PHE A 27 -3.871 8.615 2.684 1.00 0.00 C ATOM 0 H PHE A 27 -6.055 4.390 3.088 1.00 0.00 H new ATOM 0 HA PHE A 27 -7.427 6.015 4.919 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -7.584 5.760 1.890 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -8.354 7.047 2.797 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.519 8.033 4.682 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -5.658 6.448 0.823 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.431 9.326 4.620 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.568 7.737 0.759 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.955 9.186 2.654 1.00 0.00 H new ATOM 413 N GLN A 28 -9.287 3.832 3.293 1.00 0.00 N ATOM 414 CA GLN A 28 -10.595 3.187 3.277 1.00 0.00 C ATOM 415 C GLN A 28 -10.940 2.623 4.651 1.00 0.00 C ATOM 416 O GLN A 28 -12.108 2.573 5.037 1.00 0.00 O ATOM 417 CB GLN A 28 -10.623 2.070 2.232 1.00 0.00 C ATOM 418 CG GLN A 28 -10.632 2.578 0.799 1.00 0.00 C ATOM 419 CD GLN A 28 -11.970 3.166 0.396 1.00 0.00 C ATOM 420 OE1 GLN A 28 -13.025 2.646 0.763 1.00 0.00 O ATOM 421 NE2 GLN A 28 -11.935 4.255 -0.362 1.00 0.00 N ATOM 0 H GLN A 28 -8.611 3.433 2.642 1.00 0.00 H new ATOM 0 HA GLN A 28 -11.340 3.938 3.015 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -9.754 1.428 2.376 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -11.506 1.453 2.396 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -9.857 3.335 0.681 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.382 1.758 0.125 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -11.039 4.652 -0.643 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -12.805 4.695 -0.664 1.00 0.00 H new ATOM 430 N HIS A 29 -9.917 2.198 5.385 1.00 0.00 N ATOM 431 CA HIS A 29 -10.112 1.637 6.717 1.00 0.00 C ATOM 432 C HIS A 29 -9.348 2.443 7.763 1.00 0.00 C ATOM 433 O HIS A 29 -8.866 1.892 8.754 1.00 0.00 O ATOM 434 CB HIS A 29 -9.660 0.177 6.750 1.00 0.00 C ATOM 435 CG HIS A 29 -9.907 -0.556 5.467 1.00 0.00 C ATOM 436 ND1 HIS A 29 -11.136 -1.079 5.125 1.00 0.00 N ATOM 437 CD2 HIS A 29 -9.075 -0.850 4.441 1.00 0.00 C ATOM 438 CE1 HIS A 29 -11.048 -1.665 3.944 1.00 0.00 C ATOM 439 NE2 HIS A 29 -9.808 -1.539 3.507 1.00 0.00 N ATOM 0 H HIS A 29 -8.944 2.231 5.080 1.00 0.00 H new ATOM 0 HA HIS A 29 -11.175 1.685 6.953 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -8.595 0.140 6.981 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -10.179 -0.337 7.559 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.029 -0.591 4.370 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -11.853 -2.163 3.424 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.453 -1.896 2.620 1.00 0.00 H new ATOM 448 N ILE A 30 -9.240 3.747 7.536 1.00 0.00 N ATOM 449 CA ILE A 30 -8.534 4.627 8.459 1.00 0.00 C ATOM 450 C ILE A 30 -8.889 4.304 9.906 1.00 0.00 C ATOM 451 O ILE A 30 -8.017 4.242 10.772 1.00 0.00 O ATOM 452 CB ILE A 30 -8.855 6.108 8.182 1.00 0.00 C ATOM 453 CG1 ILE A 30 -8.073 7.010 9.139 1.00 0.00 C ATOM 454 CG2 ILE A 30 -10.350 6.359 8.312 1.00 0.00 C ATOM 455 CD1 ILE A 30 -6.706 7.399 8.621 1.00 0.00 C ATOM 0 H ILE A 30 -9.632 4.218 6.721 1.00 0.00 H new ATOM 0 HA ILE A 30 -7.468 4.459 8.302 1.00 0.00 H new ATOM 0 HB ILE A 30 -8.554 6.345 7.162 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.652 7.914 9.328 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.959 6.499 10.095 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -10.561 7.410 8.113 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -10.887 5.739 7.594 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -10.675 6.108 9.322 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.209 8.038 9.351 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.109 6.501 8.459 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.813 7.938 7.680 1.00 0.00 H new ATOM 467 N GLY A 31 -10.178 4.097 10.162 1.00 0.00 N ATOM 468 CA GLY A 31 -10.626 3.780 11.506 1.00 0.00 C ATOM 469 C GLY A 31 -9.916 2.572 12.084 1.00 0.00 C ATOM 470 O GLY A 31 -9.452 2.602 13.224 1.00 0.00 O ATOM 0 H GLY A 31 -10.919 4.143 9.463 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -10.459 4.640 12.154 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -11.700 3.595 11.493 1.00 0.00 H new ATOM 474 N HIS A 32 -9.832 1.504 11.297 1.00 0.00 N ATOM 475 CA HIS A 32 -9.175 0.279 11.738 1.00 0.00 C ATOM 476 C HIS A 32 -8.219 -0.240 10.668 1.00 0.00 C ATOM 477 O HIS A 32 -8.548 -1.135 9.889 1.00 0.00 O ATOM 478 CB HIS A 32 -10.215 -0.791 12.072 1.00 0.00 C ATOM 479 CG HIS A 32 -9.616 -2.116 12.433 1.00 0.00 C ATOM 480 ND1 HIS A 32 -10.089 -3.314 11.941 1.00 0.00 N ATOM 481 CD2 HIS A 32 -8.576 -2.426 13.242 1.00 0.00 C ATOM 482 CE1 HIS A 32 -9.367 -4.305 12.433 1.00 0.00 C ATOM 483 NE2 HIS A 32 -8.442 -3.793 13.225 1.00 0.00 N ATOM 0 H HIS A 32 -10.211 1.462 10.351 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.599 0.507 12.635 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -10.830 -0.442 12.901 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -10.877 -0.922 11.216 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.966 -1.729 13.797 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -9.509 -5.355 12.223 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -7.742 -4.326 13.740 1.00 0.00 H new ATOM 492 N PRO A 33 -7.007 0.333 10.628 1.00 0.00 N ATOM 493 CA PRO A 33 -5.979 -0.056 9.657 1.00 0.00 C ATOM 494 C PRO A 33 -5.419 -1.447 9.933 1.00 0.00 C ATOM 495 O PRO A 33 -4.340 -1.590 10.508 1.00 0.00 O ATOM 496 CB PRO A 33 -4.892 1.005 9.848 1.00 0.00 C ATOM 497 CG PRO A 33 -5.072 1.484 11.247 1.00 0.00 C ATOM 498 CD PRO A 33 -6.547 1.406 11.526 1.00 0.00 C ATOM 0 HA PRO A 33 -6.374 -0.104 8.642 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.898 0.584 9.698 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -5.004 1.820 9.133 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -4.510 0.865 11.946 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.707 2.505 11.360 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -6.746 1.169 12.571 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -7.047 2.351 11.313 1.00 0.00 H new ATOM 506 N TYR A 34 -6.159 -2.470 9.518 1.00 0.00 N ATOM 507 CA TYR A 34 -5.737 -3.850 9.722 1.00 0.00 C ATOM 508 C TYR A 34 -5.989 -4.687 8.472 1.00 0.00 C ATOM 509 O TYR A 34 -7.127 -5.014 8.131 1.00 0.00 O ATOM 510 CB TYR A 34 -6.474 -4.460 10.915 1.00 0.00 C ATOM 511 CG TYR A 34 -5.913 -4.038 12.254 1.00 0.00 C ATOM 512 CD1 TYR A 34 -5.955 -2.710 12.660 1.00 0.00 C ATOM 513 CD2 TYR A 34 -5.341 -4.967 13.114 1.00 0.00 C ATOM 514 CE1 TYR A 34 -5.442 -2.319 13.882 1.00 0.00 C ATOM 515 CE2 TYR A 34 -4.827 -4.586 14.339 1.00 0.00 C ATOM 516 CZ TYR A 34 -4.880 -3.261 14.718 1.00 0.00 C ATOM 517 OH TYR A 34 -4.370 -2.877 15.936 1.00 0.00 O ATOM 0 H TYR A 34 -7.054 -2.369 9.039 1.00 0.00 H new ATOM 0 HA TYR A 34 -4.666 -3.849 9.927 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -7.525 -4.176 10.865 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -6.433 -5.547 10.840 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -6.396 -1.970 12.009 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -5.297 -6.005 12.820 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -5.481 -1.282 14.181 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -4.386 -5.322 14.996 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.012 -3.661 16.403 1.00 0.00 H new ATOM 527 N PRO A 35 -4.903 -5.044 7.770 1.00 0.00 N ATOM 528 CA PRO A 35 -4.980 -5.849 6.547 1.00 0.00 C ATOM 529 C PRO A 35 -5.393 -7.290 6.826 1.00 0.00 C ATOM 530 O PRO A 35 -4.918 -7.910 7.778 1.00 0.00 O ATOM 531 CB PRO A 35 -3.551 -5.799 6.000 1.00 0.00 C ATOM 532 CG PRO A 35 -2.696 -5.548 7.195 1.00 0.00 C ATOM 533 CD PRO A 35 -3.517 -4.690 8.118 1.00 0.00 C ATOM 0 HA PRO A 35 -5.730 -5.468 5.855 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.282 -6.735 5.510 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -3.438 -5.007 5.259 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -2.416 -6.484 7.678 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -1.771 -5.045 6.914 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -3.299 -4.903 9.165 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -3.322 -3.629 7.961 1.00 0.00 H new ATOM 541 N THR A 36 -6.281 -7.818 5.990 1.00 0.00 N ATOM 542 CA THR A 36 -6.760 -9.186 6.147 1.00 0.00 C ATOM 543 C THR A 36 -5.845 -10.174 5.433 1.00 0.00 C ATOM 544 O THR A 36 -5.260 -9.855 4.398 1.00 0.00 O ATOM 545 CB THR A 36 -8.192 -9.346 5.605 1.00 0.00 C ATOM 546 OG1 THR A 36 -8.179 -9.325 4.173 1.00 0.00 O ATOM 547 CG2 THR A 36 -9.095 -8.238 6.126 1.00 0.00 C ATOM 0 H THR A 36 -6.683 -7.319 5.197 1.00 0.00 H new ATOM 0 HA THR A 36 -6.758 -9.400 7.216 1.00 0.00 H new ATOM 0 HB THR A 36 -8.583 -10.303 5.950 1.00 0.00 H new ATOM 0 HG1 THR A 36 -9.093 -9.429 3.836 1.00 0.00 H new ATOM 0 HG21 THR A 36 -10.101 -8.372 5.730 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.126 -8.276 7.215 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.705 -7.271 5.807 1.00 0.00 H new ATOM 555 N GLU A 37 -5.726 -11.374 5.992 1.00 0.00 N ATOM 556 CA GLU A 37 -4.881 -12.408 5.406 1.00 0.00 C ATOM 557 C GLU A 37 -4.896 -12.326 3.882 1.00 0.00 C ATOM 558 O GLU A 37 -3.879 -12.550 3.227 1.00 0.00 O ATOM 559 CB GLU A 37 -5.346 -13.794 5.857 1.00 0.00 C ATOM 560 CG GLU A 37 -4.910 -14.154 7.267 1.00 0.00 C ATOM 561 CD GLU A 37 -5.716 -15.296 7.854 1.00 0.00 C ATOM 562 OE1 GLU A 37 -5.310 -16.464 7.674 1.00 0.00 O ATOM 563 OE2 GLU A 37 -6.753 -15.022 8.494 1.00 0.00 O ATOM 0 H GLU A 37 -6.203 -11.654 6.849 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.860 -12.244 5.751 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -6.434 -13.839 5.799 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.959 -14.541 5.164 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.855 -14.426 7.258 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.008 -13.278 7.908 1.00 0.00 H new ATOM 570 N ASP A 38 -6.058 -12.002 3.325 1.00 0.00 N ATOM 571 CA ASP A 38 -6.208 -11.889 1.879 1.00 0.00 C ATOM 572 C ASP A 38 -5.572 -10.600 1.366 1.00 0.00 C ATOM 573 O ASP A 38 -4.742 -10.626 0.458 1.00 0.00 O ATOM 574 CB ASP A 38 -7.687 -11.930 1.493 1.00 0.00 C ATOM 575 CG ASP A 38 -7.906 -12.479 0.097 1.00 0.00 C ATOM 576 OD1 ASP A 38 -7.679 -13.690 -0.107 1.00 0.00 O ATOM 577 OD2 ASP A 38 -8.304 -11.698 -0.792 1.00 0.00 O ATOM 0 H ASP A 38 -6.910 -11.813 3.853 1.00 0.00 H new ATOM 0 HA ASP A 38 -5.697 -12.734 1.419 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -8.230 -12.544 2.211 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -8.104 -10.925 1.554 1.00 0.00 H new ATOM 582 N GLU A 39 -5.968 -9.476 1.955 1.00 0.00 N ATOM 583 CA GLU A 39 -5.437 -8.178 1.555 1.00 0.00 C ATOM 584 C GLU A 39 -3.925 -8.245 1.359 1.00 0.00 C ATOM 585 O GLU A 39 -3.393 -7.750 0.365 1.00 0.00 O ATOM 586 CB GLU A 39 -5.779 -7.117 2.603 1.00 0.00 C ATOM 587 CG GLU A 39 -7.211 -6.615 2.516 1.00 0.00 C ATOM 588 CD GLU A 39 -7.387 -5.535 1.465 1.00 0.00 C ATOM 589 OE1 GLU A 39 -6.534 -5.446 0.557 1.00 0.00 O ATOM 590 OE2 GLU A 39 -8.378 -4.781 1.552 1.00 0.00 O ATOM 0 H GLU A 39 -6.653 -9.438 2.709 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.897 -7.903 0.606 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.608 -7.531 3.597 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -5.099 -6.273 2.488 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.872 -7.451 2.287 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.515 -6.225 3.487 1.00 0.00 H new ATOM 597 N LYS A 40 -3.237 -8.861 2.314 1.00 0.00 N ATOM 598 CA LYS A 40 -1.787 -8.995 2.248 1.00 0.00 C ATOM 599 C LYS A 40 -1.371 -9.811 1.028 1.00 0.00 C ATOM 600 O LYS A 40 -0.327 -9.557 0.426 1.00 0.00 O ATOM 601 CB LYS A 40 -1.257 -9.657 3.522 1.00 0.00 C ATOM 602 CG LYS A 40 -2.061 -9.315 4.765 1.00 0.00 C ATOM 603 CD LYS A 40 -1.191 -9.323 6.011 1.00 0.00 C ATOM 604 CE LYS A 40 -2.004 -9.645 7.256 1.00 0.00 C ATOM 605 NZ LYS A 40 -1.291 -9.247 8.502 1.00 0.00 N ATOM 0 H LYS A 40 -3.661 -9.276 3.144 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.359 -7.997 2.159 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.256 -10.739 3.386 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -0.221 -9.354 3.675 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.518 -8.333 4.645 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.873 -10.032 4.883 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.394 -10.058 5.895 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.713 -8.351 6.129 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.964 -9.130 7.206 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.217 -10.714 7.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.960 -10.098 8.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.476 -8.649 8.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.939 -8.716 9.118 1.00 0.00 H new ATOM 619 N LYS A 41 -2.193 -10.790 0.668 1.00 0.00 N ATOM 620 CA LYS A 41 -1.912 -11.641 -0.482 1.00 0.00 C ATOM 621 C LYS A 41 -2.184 -10.900 -1.787 1.00 0.00 C ATOM 622 O LYS A 41 -1.317 -10.820 -2.657 1.00 0.00 O ATOM 623 CB LYS A 41 -2.761 -12.913 -0.420 1.00 0.00 C ATOM 624 CG LYS A 41 -2.352 -13.864 0.692 1.00 0.00 C ATOM 625 CD LYS A 41 -3.017 -15.221 0.538 1.00 0.00 C ATOM 626 CE LYS A 41 -2.556 -16.193 1.613 1.00 0.00 C ATOM 627 NZ LYS A 41 -3.443 -17.386 1.700 1.00 0.00 N ATOM 0 H LYS A 41 -3.060 -11.014 1.156 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.857 -11.913 -0.452 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.806 -12.636 -0.283 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.691 -13.433 -1.375 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.269 -13.986 0.687 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.620 -13.434 1.657 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -4.100 -15.105 0.591 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.788 -15.630 -0.446 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.536 -16.514 1.400 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.535 -15.685 2.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.095 -18.024 2.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.411 -17.083 1.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.443 -17.886 0.788 1.00 0.00 H new ATOM 641 N GLN A 42 -3.391 -10.358 -1.915 1.00 0.00 N ATOM 642 CA GLN A 42 -3.774 -9.623 -3.114 1.00 0.00 C ATOM 643 C GLN A 42 -2.888 -8.397 -3.307 1.00 0.00 C ATOM 644 O GLN A 42 -2.248 -8.240 -4.347 1.00 0.00 O ATOM 645 CB GLN A 42 -5.241 -9.198 -3.030 1.00 0.00 C ATOM 646 CG GLN A 42 -6.200 -10.359 -2.818 1.00 0.00 C ATOM 647 CD GLN A 42 -6.315 -11.250 -4.038 1.00 0.00 C ATOM 648 OE1 GLN A 42 -5.789 -10.933 -5.105 1.00 0.00 O ATOM 649 NE2 GLN A 42 -7.006 -12.374 -3.888 1.00 0.00 N ATOM 0 H GLN A 42 -4.120 -10.414 -1.203 1.00 0.00 H new ATOM 0 HA GLN A 42 -3.642 -10.283 -3.972 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -5.358 -8.487 -2.212 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -5.513 -8.676 -3.948 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -5.863 -10.954 -1.969 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -7.186 -9.969 -2.563 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -7.426 -12.598 -2.986 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -7.117 -13.013 -4.675 1.00 0.00 H new ATOM 658 N ILE A 43 -2.856 -7.531 -2.299 1.00 0.00 N ATOM 659 CA ILE A 43 -2.048 -6.320 -2.359 1.00 0.00 C ATOM 660 C ILE A 43 -0.622 -6.631 -2.802 1.00 0.00 C ATOM 661 O ILE A 43 -0.125 -6.061 -3.773 1.00 0.00 O ATOM 662 CB ILE A 43 -2.005 -5.604 -0.996 1.00 0.00 C ATOM 663 CG1 ILE A 43 -3.407 -5.147 -0.591 1.00 0.00 C ATOM 664 CG2 ILE A 43 -1.051 -4.420 -1.049 1.00 0.00 C ATOM 665 CD1 ILE A 43 -3.504 -4.699 0.851 1.00 0.00 C ATOM 0 H ILE A 43 -3.380 -7.646 -1.432 1.00 0.00 H new ATOM 0 HA ILE A 43 -2.518 -5.663 -3.091 1.00 0.00 H new ATOM 0 HB ILE A 43 -1.641 -6.306 -0.245 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -3.714 -4.326 -1.239 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -4.109 -5.964 -0.757 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -1.032 -3.925 -0.078 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -0.049 -4.771 -1.297 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -1.388 -3.715 -1.809 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -4.526 -4.389 1.068 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -3.228 -5.524 1.508 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -2.828 -3.861 1.018 1.00 0.00 H new ATOM 677 N ALA A 44 0.029 -7.541 -2.086 1.00 0.00 N ATOM 678 CA ALA A 44 1.396 -7.932 -2.407 1.00 0.00 C ATOM 679 C ALA A 44 1.600 -8.023 -3.916 1.00 0.00 C ATOM 680 O ALA A 44 2.651 -7.645 -4.433 1.00 0.00 O ATOM 681 CB ALA A 44 1.734 -9.260 -1.746 1.00 0.00 C ATOM 0 H ALA A 44 -0.368 -8.022 -1.279 1.00 0.00 H new ATOM 0 HA ALA A 44 2.068 -7.165 -2.021 1.00 0.00 H new ATOM 0 HB1 ALA A 44 2.758 -9.540 -1.994 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.636 -9.164 -0.665 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.050 -10.029 -2.105 1.00 0.00 H new ATOM 687 N ALA A 45 0.589 -8.527 -4.616 1.00 0.00 N ATOM 688 CA ALA A 45 0.658 -8.666 -6.065 1.00 0.00 C ATOM 689 C ALA A 45 0.556 -7.309 -6.753 1.00 0.00 C ATOM 690 O ALA A 45 1.441 -6.922 -7.515 1.00 0.00 O ATOM 691 CB ALA A 45 -0.442 -9.594 -6.559 1.00 0.00 C ATOM 0 H ALA A 45 -0.287 -8.846 -4.203 1.00 0.00 H new ATOM 0 HA ALA A 45 1.626 -9.100 -6.317 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.379 -9.689 -7.643 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.322 -10.576 -6.101 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.414 -9.183 -6.287 1.00 0.00 H new ATOM 697 N GLN A 46 -0.528 -6.592 -6.478 1.00 0.00 N ATOM 698 CA GLN A 46 -0.745 -5.278 -7.072 1.00 0.00 C ATOM 699 C GLN A 46 0.468 -4.378 -6.862 1.00 0.00 C ATOM 700 O GLN A 46 0.829 -3.588 -7.735 1.00 0.00 O ATOM 701 CB GLN A 46 -1.990 -4.623 -6.471 1.00 0.00 C ATOM 702 CG GLN A 46 -3.273 -5.391 -6.744 1.00 0.00 C ATOM 703 CD GLN A 46 -3.953 -4.956 -8.028 1.00 0.00 C ATOM 704 OE1 GLN A 46 -4.030 -5.718 -8.992 1.00 0.00 O ATOM 705 NE2 GLN A 46 -4.450 -3.725 -8.047 1.00 0.00 N ATOM 0 H GLN A 46 -1.270 -6.898 -5.848 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.894 -5.412 -8.143 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -1.856 -4.527 -5.394 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -2.088 -3.614 -6.871 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -3.049 -6.456 -6.799 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -3.960 -5.252 -5.909 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -4.364 -3.127 -7.225 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -4.918 -3.377 -8.884 1.00 0.00 H new ATOM 714 N THR A 47 1.096 -4.502 -5.696 1.00 0.00 N ATOM 715 CA THR A 47 2.269 -3.700 -5.370 1.00 0.00 C ATOM 716 C THR A 47 3.555 -4.472 -5.640 1.00 0.00 C ATOM 717 O THR A 47 4.642 -3.896 -5.663 1.00 0.00 O ATOM 718 CB THR A 47 2.251 -3.253 -3.896 1.00 0.00 C ATOM 719 OG1 THR A 47 2.247 -4.398 -3.037 1.00 0.00 O ATOM 720 CG2 THR A 47 1.032 -2.391 -3.607 1.00 0.00 C ATOM 0 H THR A 47 0.811 -5.150 -4.962 1.00 0.00 H new ATOM 0 HA THR A 47 2.237 -2.818 -6.010 1.00 0.00 H new ATOM 0 HB THR A 47 3.147 -2.662 -3.708 1.00 0.00 H new ATOM 0 HG1 THR A 47 1.407 -4.890 -3.151 1.00 0.00 H new ATOM 0 HG21 THR A 47 1.041 -2.087 -2.560 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.054 -1.505 -4.242 1.00 0.00 H new ATOM 0 HG23 THR A 47 0.126 -2.962 -3.812 1.00 0.00 H new ATOM 728 N ASN A 48 3.425 -5.778 -5.846 1.00 0.00 N ATOM 729 CA ASN A 48 4.578 -6.629 -6.115 1.00 0.00 C ATOM 730 C ASN A 48 5.483 -6.722 -4.890 1.00 0.00 C ATOM 731 O ASN A 48 6.696 -6.900 -5.012 1.00 0.00 O ATOM 732 CB ASN A 48 5.370 -6.088 -7.307 1.00 0.00 C ATOM 733 CG ASN A 48 6.172 -7.169 -8.006 1.00 0.00 C ATOM 734 OD1 ASN A 48 6.295 -8.288 -7.507 1.00 0.00 O ATOM 735 ND2 ASN A 48 6.724 -6.838 -9.168 1.00 0.00 N ATOM 0 H ASN A 48 2.532 -6.271 -5.832 1.00 0.00 H new ATOM 0 HA ASN A 48 4.213 -7.628 -6.352 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.683 -5.631 -8.019 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.044 -5.302 -6.966 1.00 0.00 H new ATOM 0 HD21 ASN A 48 7.276 -7.523 -9.684 1.00 0.00 H new ATOM 0 HD22 ASN A 48 6.596 -5.899 -9.544 1.00 0.00 H new ATOM 742 N LEU A 49 4.886 -6.600 -3.709 1.00 0.00 N ATOM 743 CA LEU A 49 5.637 -6.671 -2.461 1.00 0.00 C ATOM 744 C LEU A 49 5.402 -8.005 -1.759 1.00 0.00 C ATOM 745 O LEU A 49 4.440 -8.714 -2.055 1.00 0.00 O ATOM 746 CB LEU A 49 5.238 -5.519 -1.537 1.00 0.00 C ATOM 747 CG LEU A 49 5.211 -4.128 -2.172 1.00 0.00 C ATOM 748 CD1 LEU A 49 4.723 -3.093 -1.170 1.00 0.00 C ATOM 749 CD2 LEU A 49 6.590 -3.755 -2.698 1.00 0.00 C ATOM 0 H LEU A 49 3.884 -6.451 -3.590 1.00 0.00 H new ATOM 0 HA LEU A 49 6.698 -6.588 -2.699 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.249 -5.731 -1.132 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.930 -5.499 -0.695 1.00 0.00 H new ATOM 0 HG LEU A 49 4.516 -4.146 -3.012 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.711 -2.109 -1.640 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.716 -3.351 -0.841 1.00 0.00 H new ATOM 0 HD13 LEU A 49 5.392 -3.076 -0.310 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.552 -2.762 -3.146 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.305 -3.755 -1.876 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.901 -4.481 -3.449 1.00 0.00 H new ATOM 761 N THR A 50 6.288 -8.341 -0.826 1.00 0.00 N ATOM 762 CA THR A 50 6.177 -9.588 -0.081 1.00 0.00 C ATOM 763 C THR A 50 5.356 -9.400 1.189 1.00 0.00 C ATOM 764 O THR A 50 5.428 -8.355 1.838 1.00 0.00 O ATOM 765 CB THR A 50 7.564 -10.142 0.296 1.00 0.00 C ATOM 766 OG1 THR A 50 8.350 -9.116 0.913 1.00 0.00 O ATOM 767 CG2 THR A 50 8.288 -10.673 -0.933 1.00 0.00 C ATOM 0 H THR A 50 7.090 -7.766 -0.569 1.00 0.00 H new ATOM 0 HA THR A 50 5.673 -10.301 -0.733 1.00 0.00 H new ATOM 0 HB THR A 50 7.424 -10.964 0.998 1.00 0.00 H new ATOM 0 HG1 THR A 50 8.574 -8.432 0.248 1.00 0.00 H new ATOM 0 HG21 THR A 50 9.265 -11.059 -0.641 1.00 0.00 H new ATOM 0 HG22 THR A 50 7.701 -11.474 -1.383 1.00 0.00 H new ATOM 0 HG23 THR A 50 8.417 -9.867 -1.656 1.00 0.00 H new ATOM 775 N LEU A 51 4.576 -10.416 1.539 1.00 0.00 N ATOM 776 CA LEU A 51 3.740 -10.362 2.734 1.00 0.00 C ATOM 777 C LEU A 51 4.425 -9.570 3.843 1.00 0.00 C ATOM 778 O LEU A 51 3.770 -8.865 4.612 1.00 0.00 O ATOM 779 CB LEU A 51 3.423 -11.777 3.223 1.00 0.00 C ATOM 780 CG LEU A 51 2.156 -12.416 2.653 1.00 0.00 C ATOM 781 CD1 LEU A 51 0.923 -11.647 3.102 1.00 0.00 C ATOM 782 CD2 LEU A 51 2.225 -12.477 1.135 1.00 0.00 C ATOM 0 H LEU A 51 4.504 -11.287 1.013 1.00 0.00 H new ATOM 0 HA LEU A 51 2.810 -9.857 2.474 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.270 -12.421 2.984 1.00 0.00 H new ATOM 0 HB3 LEU A 51 3.337 -11.754 4.309 1.00 0.00 H new ATOM 0 HG LEU A 51 2.083 -13.435 3.034 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.031 -12.116 2.687 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.865 -11.656 4.190 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.989 -10.617 2.751 1.00 0.00 H new ATOM 0 HD21 LEU A 51 1.315 -12.935 0.748 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.323 -11.468 0.734 1.00 0.00 H new ATOM 0 HD23 LEU A 51 3.087 -13.072 0.834 1.00 0.00 H new ATOM 794 N LEU A 52 5.746 -9.690 3.918 1.00 0.00 N ATOM 795 CA LEU A 52 6.521 -8.983 4.932 1.00 0.00 C ATOM 796 C LEU A 52 6.493 -7.477 4.688 1.00 0.00 C ATOM 797 O LEU A 52 6.192 -6.698 5.592 1.00 0.00 O ATOM 798 CB LEU A 52 7.967 -9.483 4.937 1.00 0.00 C ATOM 799 CG LEU A 52 8.722 -9.338 6.259 1.00 0.00 C ATOM 800 CD1 LEU A 52 8.359 -10.468 7.209 1.00 0.00 C ATOM 801 CD2 LEU A 52 10.224 -9.306 6.014 1.00 0.00 C ATOM 0 H LEU A 52 6.302 -10.270 3.290 1.00 0.00 H new ATOM 0 HA LEU A 52 6.070 -9.183 5.904 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.967 -10.536 4.655 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.519 -8.946 4.166 1.00 0.00 H new ATOM 0 HG LEU A 52 8.429 -8.395 6.721 1.00 0.00 H new ATOM 0 HD11 LEU A 52 8.906 -10.347 8.144 1.00 0.00 H new ATOM 0 HD12 LEU A 52 7.288 -10.445 7.410 1.00 0.00 H new ATOM 0 HD13 LEU A 52 8.622 -11.423 6.755 1.00 0.00 H new ATOM 0 HD21 LEU A 52 10.746 -9.202 6.965 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.533 -10.232 5.529 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.470 -8.461 5.371 1.00 0.00 H new ATOM 813 N GLN A 53 6.805 -7.076 3.460 1.00 0.00 N ATOM 814 CA GLN A 53 6.814 -5.664 3.097 1.00 0.00 C ATOM 815 C GLN A 53 5.460 -5.022 3.379 1.00 0.00 C ATOM 816 O GLN A 53 5.356 -4.094 4.181 1.00 0.00 O ATOM 817 CB GLN A 53 7.173 -5.498 1.619 1.00 0.00 C ATOM 818 CG GLN A 53 8.643 -5.742 1.320 1.00 0.00 C ATOM 819 CD GLN A 53 8.950 -5.706 -0.164 1.00 0.00 C ATOM 820 OE1 GLN A 53 8.771 -6.699 -0.871 1.00 0.00 O ATOM 821 NE2 GLN A 53 9.415 -4.560 -0.646 1.00 0.00 N ATOM 0 H GLN A 53 7.055 -7.709 2.700 1.00 0.00 H new ATOM 0 HA GLN A 53 7.567 -5.163 3.705 1.00 0.00 H new ATOM 0 HB2 GLN A 53 6.571 -6.188 1.028 1.00 0.00 H new ATOM 0 HB3 GLN A 53 6.908 -4.490 1.300 1.00 0.00 H new ATOM 0 HG2 GLN A 53 9.244 -4.989 1.830 1.00 0.00 H new ATOM 0 HG3 GLN A 53 8.936 -6.711 1.725 1.00 0.00 H new ATOM 0 HE21 GLN A 53 9.548 -3.762 -0.025 1.00 0.00 H new ATOM 0 HE22 GLN A 53 9.639 -4.477 -1.638 1.00 0.00 H new ATOM 830 N VAL A 54 4.423 -5.520 2.712 1.00 0.00 N ATOM 831 CA VAL A 54 3.075 -4.995 2.891 1.00 0.00 C ATOM 832 C VAL A 54 2.758 -4.788 4.368 1.00 0.00 C ATOM 833 O VAL A 54 2.101 -3.817 4.741 1.00 0.00 O ATOM 834 CB VAL A 54 2.020 -5.936 2.278 1.00 0.00 C ATOM 835 CG1 VAL A 54 0.618 -5.404 2.532 1.00 0.00 C ATOM 836 CG2 VAL A 54 2.270 -6.116 0.788 1.00 0.00 C ATOM 0 H VAL A 54 4.491 -6.287 2.043 1.00 0.00 H new ATOM 0 HA VAL A 54 3.038 -4.035 2.376 1.00 0.00 H new ATOM 0 HB VAL A 54 2.104 -6.911 2.758 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -0.114 -6.082 2.092 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.445 -5.331 3.606 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.516 -4.417 2.081 1.00 0.00 H new ATOM 0 HG21 VAL A 54 1.516 -6.783 0.371 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.213 -5.148 0.290 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.260 -6.546 0.634 1.00 0.00 H new ATOM 846 N ASN A 55 3.229 -5.707 5.204 1.00 0.00 N ATOM 847 CA ASN A 55 2.996 -5.625 6.641 1.00 0.00 C ATOM 848 C ASN A 55 3.814 -4.496 7.261 1.00 0.00 C ATOM 849 O ASN A 55 3.265 -3.589 7.885 1.00 0.00 O ATOM 850 CB ASN A 55 3.348 -6.954 7.313 1.00 0.00 C ATOM 851 CG ASN A 55 2.165 -7.900 7.379 1.00 0.00 C ATOM 852 OD1 ASN A 55 1.080 -7.524 7.823 1.00 0.00 O ATOM 853 ND2 ASN A 55 2.369 -9.135 6.937 1.00 0.00 N ATOM 0 H ASN A 55 3.775 -6.517 4.911 1.00 0.00 H new ATOM 0 HA ASN A 55 1.939 -5.414 6.801 1.00 0.00 H new ATOM 0 HB2 ASN A 55 4.161 -7.431 6.765 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.713 -6.762 8.322 1.00 0.00 H new ATOM 0 HD21 ASN A 55 1.610 -9.816 6.957 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.285 -9.403 6.577 1.00 0.00 H new ATOM 860 N ASN A 56 5.129 -4.560 7.084 1.00 0.00 N ATOM 861 CA ASN A 56 6.023 -3.543 7.627 1.00 0.00 C ATOM 862 C ASN A 56 5.526 -2.142 7.283 1.00 0.00 C ATOM 863 O ASN A 56 5.351 -1.301 8.165 1.00 0.00 O ATOM 864 CB ASN A 56 7.441 -3.740 7.086 1.00 0.00 C ATOM 865 CG ASN A 56 8.229 -4.759 7.886 1.00 0.00 C ATOM 866 OD1 ASN A 56 8.668 -4.482 9.003 1.00 0.00 O ATOM 867 ND2 ASN A 56 8.412 -5.945 7.317 1.00 0.00 N ATOM 0 H ASN A 56 5.600 -5.304 6.569 1.00 0.00 H new ATOM 0 HA ASN A 56 6.037 -3.648 8.712 1.00 0.00 H new ATOM 0 HB2 ASN A 56 7.389 -4.061 6.046 1.00 0.00 H new ATOM 0 HB3 ASN A 56 7.968 -2.786 7.099 1.00 0.00 H new ATOM 0 HD21 ASN A 56 8.935 -6.671 7.807 1.00 0.00 H new ATOM 0 HD22 ASN A 56 8.030 -6.130 6.390 1.00 0.00 H new ATOM 874 N TRP A 57 5.300 -1.900 5.997 1.00 0.00 N ATOM 875 CA TRP A 57 4.822 -0.601 5.537 1.00 0.00 C ATOM 876 C TRP A 57 3.596 -0.160 6.330 1.00 0.00 C ATOM 877 O TRP A 57 3.537 0.966 6.825 1.00 0.00 O ATOM 878 CB TRP A 57 4.487 -0.657 4.046 1.00 0.00 C ATOM 879 CG TRP A 57 4.178 0.686 3.456 1.00 0.00 C ATOM 880 CD1 TRP A 57 5.048 1.517 2.809 1.00 0.00 C ATOM 881 CD2 TRP A 57 2.911 1.353 3.460 1.00 0.00 C ATOM 882 NE1 TRP A 57 4.398 2.660 2.411 1.00 0.00 N ATOM 883 CE2 TRP A 57 3.086 2.584 2.798 1.00 0.00 C ATOM 884 CE3 TRP A 57 1.646 1.030 3.956 1.00 0.00 C ATOM 885 CZ2 TRP A 57 2.043 3.489 2.622 1.00 0.00 C ATOM 886 CZ3 TRP A 57 0.612 1.929 3.782 1.00 0.00 C ATOM 887 CH2 TRP A 57 0.815 3.147 3.119 1.00 0.00 C ATOM 0 H TRP A 57 5.440 -2.585 5.255 1.00 0.00 H new ATOM 0 HA TRP A 57 5.616 0.128 5.697 1.00 0.00 H new ATOM 0 HB2 TRP A 57 5.327 -1.098 3.509 1.00 0.00 H new ATOM 0 HB3 TRP A 57 3.632 -1.317 3.897 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.093 1.306 2.636 1.00 0.00 H new ATOM 0 HE1 TRP A 57 4.823 3.439 1.909 1.00 0.00 H new ATOM 0 HE3 TRP A 57 1.479 0.093 4.467 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 2.198 4.428 2.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -0.370 1.689 4.163 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -0.014 3.829 2.998 1.00 0.00 H new