USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=7 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 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 55 ASN : amide:sc= -0.692 K(o=-0.69,f=-5.3!) USER MOD Single : A 19 THR OG1 : rot -34:sc= 0.0822 USER MOD Single : A 20 ASN : amide:sc= -0.162 K(o=-0.16,f=-1.8!) USER MOD Single : A 22 MET CE :methyl -161:sc= -0.642 (180deg=-1.88) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.144 K(o=-0.14,f=-2.1!) USER MOD Single : A 29 HIS : no HD1:sc= -5.55 X(o=-5.5,f=-5.3!) USER MOD Single : A 32 HIS : no HD1:sc= -11.6! C(o=-12!,f=-12!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -149:sc= -0.689 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -0.0694 K(o=-0.069,f=-1.6!) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot -64:sc= 0.162 USER MOD Single : A 48 ASN : amide:sc= -1.01 K(o=-1,f=-2.8!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 56 ASN : amide:sc= -0.262 X(o=-0.26,f=0) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 19 2.982 2.210 -2.795 1.00 0.00 N ATOM 255 CA THR A 19 2.407 3.047 -1.750 1.00 0.00 C ATOM 256 C THR A 19 0.969 3.430 -2.081 1.00 0.00 C ATOM 257 O THR A 19 0.147 3.625 -1.187 1.00 0.00 O ATOM 258 CB THR A 19 3.233 4.330 -1.539 1.00 0.00 C ATOM 259 OG1 THR A 19 3.314 5.066 -2.765 1.00 0.00 O ATOM 260 CG2 THR A 19 4.633 3.998 -1.048 1.00 0.00 C ATOM 0 HA THR A 19 2.421 2.460 -0.832 1.00 0.00 H new ATOM 0 HB THR A 19 2.735 4.937 -0.783 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.337 4.442 -3.520 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.197 4.920 -0.906 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.569 3.463 -0.101 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.138 3.373 -1.784 1.00 0.00 H new ATOM 268 N ASN A 20 0.673 3.536 -3.372 1.00 0.00 N ATOM 269 CA ASN A 20 -0.667 3.896 -3.822 1.00 0.00 C ATOM 270 C ASN A 20 -1.705 2.919 -3.277 1.00 0.00 C ATOM 271 O ASN A 20 -2.611 3.307 -2.539 1.00 0.00 O ATOM 272 CB ASN A 20 -0.726 3.919 -5.351 1.00 0.00 C ATOM 273 CG ASN A 20 -0.389 5.283 -5.922 1.00 0.00 C ATOM 274 OD1 ASN A 20 -0.603 6.309 -5.276 1.00 0.00 O ATOM 275 ND2 ASN A 20 0.140 5.300 -7.139 1.00 0.00 N ATOM 0 H ASN A 20 1.343 3.378 -4.125 1.00 0.00 H new ATOM 0 HA ASN A 20 -0.895 4.891 -3.441 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.032 3.179 -5.750 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.724 3.628 -5.678 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.387 6.188 -7.575 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.300 4.425 -7.638 1.00 0.00 H new ATOM 282 N VAL A 21 -1.565 1.650 -3.644 1.00 0.00 N ATOM 283 CA VAL A 21 -2.488 0.616 -3.191 1.00 0.00 C ATOM 284 C VAL A 21 -2.652 0.652 -1.676 1.00 0.00 C ATOM 285 O VAL A 21 -3.755 0.845 -1.166 1.00 0.00 O ATOM 286 CB VAL A 21 -2.011 -0.787 -3.612 1.00 0.00 C ATOM 287 CG1 VAL A 21 -2.965 -1.853 -3.095 1.00 0.00 C ATOM 288 CG2 VAL A 21 -1.875 -0.871 -5.125 1.00 0.00 C ATOM 0 H VAL A 21 -0.821 1.312 -4.254 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.449 0.821 -3.663 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.030 -0.966 -3.171 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.612 -2.837 -3.402 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.008 -1.806 -2.007 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.960 -1.680 -3.505 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.537 -1.869 -5.405 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.841 -0.671 -5.589 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.149 -0.133 -5.467 1.00 0.00 H new ATOM 298 N MET A 22 -1.547 0.464 -0.962 1.00 0.00 N ATOM 299 CA MET A 22 -1.568 0.477 0.496 1.00 0.00 C ATOM 300 C MET A 22 -2.227 1.749 1.019 1.00 0.00 C ATOM 301 O MET A 22 -3.039 1.704 1.943 1.00 0.00 O ATOM 302 CB MET A 22 -0.146 0.360 1.049 1.00 0.00 C ATOM 303 CG MET A 22 0.514 -0.976 0.749 1.00 0.00 C ATOM 304 SD MET A 22 1.891 -1.334 1.857 1.00 0.00 S ATOM 305 CE MET A 22 3.281 -0.848 0.839 1.00 0.00 C ATOM 0 H MET A 22 -0.626 0.301 -1.369 1.00 0.00 H new ATOM 0 HA MET A 22 -2.153 -0.379 0.834 1.00 0.00 H new ATOM 0 HB2 MET A 22 0.465 1.160 0.631 1.00 0.00 H new ATOM 0 HB3 MET A 22 -0.171 0.509 2.128 1.00 0.00 H new ATOM 0 HG2 MET A 22 -0.228 -1.770 0.830 1.00 0.00 H new ATOM 0 HG3 MET A 22 0.871 -0.977 -0.281 1.00 0.00 H new ATOM 0 HE1 MET A 22 4.192 -1.307 1.224 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.114 -1.177 -0.187 1.00 0.00 H new ATOM 0 HE3 MET A 22 3.385 0.237 0.859 1.00 0.00 H new ATOM 315 N ARG A 23 -1.872 2.882 0.423 1.00 0.00 N ATOM 316 CA ARG A 23 -2.427 4.167 0.830 1.00 0.00 C ATOM 317 C ARG A 23 -3.951 4.150 0.752 1.00 0.00 C ATOM 318 O ARG A 23 -4.636 4.304 1.763 1.00 0.00 O ATOM 319 CB ARG A 23 -1.874 5.289 -0.051 1.00 0.00 C ATOM 320 CG ARG A 23 -0.605 5.922 0.496 1.00 0.00 C ATOM 321 CD ARG A 23 -0.213 7.158 -0.298 1.00 0.00 C ATOM 322 NE ARG A 23 -0.859 8.365 0.213 1.00 0.00 N ATOM 323 CZ ARG A 23 -0.600 9.586 -0.242 1.00 0.00 C ATOM 324 NH1 ARG A 23 0.287 9.761 -1.212 1.00 0.00 N ATOM 325 NH2 ARG A 23 -1.229 10.634 0.273 1.00 0.00 N ATOM 0 H ARG A 23 -1.202 2.936 -0.344 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.134 4.349 1.864 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.673 4.893 -1.046 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.636 6.060 -0.163 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.753 6.192 1.542 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.207 5.196 0.466 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.869 7.283 -0.263 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.484 7.017 -1.344 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.546 8.265 0.960 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.772 8.957 -1.611 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.484 10.699 -1.560 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.912 10.503 1.019 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.030 11.571 -0.077 1.00 0.00 H new ATOM 339 N SER A 24 -4.475 3.961 -0.455 1.00 0.00 N ATOM 340 CA SER A 24 -5.917 3.927 -0.666 1.00 0.00 C ATOM 341 C SER A 24 -6.597 3.039 0.371 1.00 0.00 C ATOM 342 O SER A 24 -7.484 3.485 1.100 1.00 0.00 O ATOM 343 CB SER A 24 -6.236 3.422 -2.075 1.00 0.00 C ATOM 344 OG SER A 24 -7.490 3.910 -2.519 1.00 0.00 O ATOM 0 H SER A 24 -3.922 3.829 -1.302 1.00 0.00 H new ATOM 0 HA SER A 24 -6.299 4.942 -0.556 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.454 3.739 -2.764 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.243 2.332 -2.081 1.00 0.00 H new ATOM 0 HG SER A 24 -7.670 3.575 -3.422 1.00 0.00 H new ATOM 350 N TRP A 25 -6.176 1.781 0.431 1.00 0.00 N ATOM 351 CA TRP A 25 -6.744 0.829 1.379 1.00 0.00 C ATOM 352 C TRP A 25 -6.762 1.410 2.789 1.00 0.00 C ATOM 353 O TRP A 25 -7.814 1.488 3.425 1.00 0.00 O ATOM 354 CB TRP A 25 -5.947 -0.476 1.361 1.00 0.00 C ATOM 355 CG TRP A 25 -6.432 -1.481 2.363 1.00 0.00 C ATOM 356 CD1 TRP A 25 -7.390 -2.435 2.169 1.00 0.00 C ATOM 357 CD2 TRP A 25 -5.982 -1.629 3.714 1.00 0.00 C ATOM 358 NE1 TRP A 25 -7.563 -3.167 3.318 1.00 0.00 N ATOM 359 CE2 TRP A 25 -6.711 -2.694 4.280 1.00 0.00 C ATOM 360 CE3 TRP A 25 -5.035 -0.968 4.500 1.00 0.00 C ATOM 361 CZ2 TRP A 25 -6.520 -3.109 5.596 1.00 0.00 C ATOM 362 CZ3 TRP A 25 -4.847 -1.382 5.805 1.00 0.00 C ATOM 363 CH2 TRP A 25 -5.586 -2.444 6.342 1.00 0.00 C ATOM 0 H TRP A 25 -5.443 1.396 -0.165 1.00 0.00 H new ATOM 0 HA TRP A 25 -7.771 0.623 1.079 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -6.001 -0.913 0.364 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -4.898 -0.256 1.557 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -7.932 -2.591 1.248 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -8.220 -3.938 3.436 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -4.460 -0.148 4.095 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -7.089 -3.927 6.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -4.118 -0.878 6.422 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -5.415 -2.744 7.365 1.00 0.00 H new ATOM 374 N LEU A 26 -5.593 1.816 3.271 1.00 0.00 N ATOM 375 CA LEU A 26 -5.475 2.390 4.607 1.00 0.00 C ATOM 376 C LEU A 26 -6.543 3.454 4.839 1.00 0.00 C ATOM 377 O LEU A 26 -7.250 3.430 5.846 1.00 0.00 O ATOM 378 CB LEU A 26 -4.084 2.996 4.802 1.00 0.00 C ATOM 379 CG LEU A 26 -3.655 3.240 6.249 1.00 0.00 C ATOM 380 CD1 LEU A 26 -3.146 1.953 6.879 1.00 0.00 C ATOM 381 CD2 LEU A 26 -2.590 4.325 6.314 1.00 0.00 C ATOM 0 H LEU A 26 -4.714 1.759 2.757 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.621 1.591 5.333 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.353 2.336 4.334 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.045 3.945 4.268 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.524 3.578 6.813 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.845 2.146 7.909 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.938 1.204 6.867 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.290 1.585 6.314 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.297 4.485 7.351 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.720 4.016 5.735 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.989 5.252 5.903 1.00 0.00 H new ATOM 393 N PHE A 27 -6.656 4.387 3.899 1.00 0.00 N ATOM 394 CA PHE A 27 -7.639 5.459 4.000 1.00 0.00 C ATOM 395 C PHE A 27 -9.052 4.894 4.101 1.00 0.00 C ATOM 396 O PHE A 27 -9.848 5.330 4.932 1.00 0.00 O ATOM 397 CB PHE A 27 -7.536 6.390 2.790 1.00 0.00 C ATOM 398 CG PHE A 27 -6.221 7.111 2.699 1.00 0.00 C ATOM 399 CD1 PHE A 27 -5.750 7.856 3.767 1.00 0.00 C ATOM 400 CD2 PHE A 27 -5.458 7.045 1.544 1.00 0.00 C ATOM 401 CE1 PHE A 27 -4.540 8.521 3.687 1.00 0.00 C ATOM 402 CE2 PHE A 27 -4.248 7.707 1.458 1.00 0.00 C ATOM 403 CZ PHE A 27 -3.789 8.447 2.531 1.00 0.00 C ATOM 0 H PHE A 27 -6.079 4.422 3.059 1.00 0.00 H new ATOM 0 HA PHE A 27 -7.428 6.027 4.906 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -7.686 5.809 1.880 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -8.341 7.123 2.836 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.334 7.918 4.673 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -5.813 6.470 0.702 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.183 9.097 4.528 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.662 7.646 0.553 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.844 8.967 2.465 1.00 0.00 H new ATOM 413 N GLN A 28 -9.357 3.920 3.249 1.00 0.00 N ATOM 414 CA GLN A 28 -10.674 3.296 3.242 1.00 0.00 C ATOM 415 C GLN A 28 -10.998 2.693 4.605 1.00 0.00 C ATOM 416 O GLN A 28 -12.156 2.664 5.023 1.00 0.00 O ATOM 417 CB GLN A 28 -10.743 2.213 2.163 1.00 0.00 C ATOM 418 CG GLN A 28 -10.677 2.761 0.747 1.00 0.00 C ATOM 419 CD GLN A 28 -11.333 1.843 -0.266 1.00 0.00 C ATOM 420 OE1 GLN A 28 -12.152 0.995 0.088 1.00 0.00 O ATOM 421 NE2 GLN A 28 -10.976 2.008 -1.534 1.00 0.00 N ATOM 0 H GLN A 28 -8.710 3.546 2.555 1.00 0.00 H new ATOM 0 HA GLN A 28 -11.412 4.067 3.021 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -9.922 1.511 2.311 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -11.669 1.650 2.283 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.163 3.736 0.716 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -9.634 2.916 0.470 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -10.293 2.724 -1.783 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -11.385 1.419 -2.260 1.00 0.00 H new ATOM 430 N HIS A 29 -9.968 2.211 5.294 1.00 0.00 N ATOM 431 CA HIS A 29 -10.144 1.609 6.610 1.00 0.00 C ATOM 432 C HIS A 29 -9.372 2.388 7.671 1.00 0.00 C ATOM 433 O HIS A 29 -8.903 1.816 8.656 1.00 0.00 O ATOM 434 CB HIS A 29 -9.681 0.152 6.593 1.00 0.00 C ATOM 435 CG HIS A 29 -9.961 -0.551 5.300 1.00 0.00 C ATOM 436 ND1 HIS A 29 -11.203 -1.048 4.967 1.00 0.00 N ATOM 437 CD2 HIS A 29 -9.150 -0.836 4.255 1.00 0.00 C ATOM 438 CE1 HIS A 29 -11.144 -1.610 3.773 1.00 0.00 C ATOM 439 NE2 HIS A 29 -9.909 -1.495 3.319 1.00 0.00 N ATOM 0 H HIS A 29 -9.004 2.226 4.962 1.00 0.00 H new ATOM 0 HA HIS A 29 -11.205 1.643 6.859 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -8.610 0.118 6.791 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -10.172 -0.386 7.403 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.101 -0.591 4.172 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -11.966 -2.083 3.256 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.573 -1.840 2.420 1.00 0.00 H new ATOM 448 N ILE A 30 -9.245 3.694 7.464 1.00 0.00 N ATOM 449 CA ILE A 30 -8.531 4.550 8.403 1.00 0.00 C ATOM 450 C ILE A 30 -8.922 4.233 9.842 1.00 0.00 C ATOM 451 O ILE A 30 -8.069 4.163 10.727 1.00 0.00 O ATOM 452 CB ILE A 30 -8.803 6.040 8.125 1.00 0.00 C ATOM 453 CG1 ILE A 30 -8.009 6.916 9.096 1.00 0.00 C ATOM 454 CG2 ILE A 30 -10.291 6.336 8.232 1.00 0.00 C ATOM 455 CD1 ILE A 30 -6.605 7.224 8.623 1.00 0.00 C ATOM 0 H ILE A 30 -9.627 4.183 6.654 1.00 0.00 H new ATOM 0 HA ILE A 30 -7.468 4.352 8.266 1.00 0.00 H new ATOM 0 HB ILE A 30 -8.479 6.270 7.110 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.545 7.852 9.250 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.956 6.416 10.063 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -10.467 7.393 8.033 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -10.835 5.734 7.504 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -10.639 6.093 9.236 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.101 7.849 9.361 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.051 6.294 8.497 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.650 7.752 7.670 1.00 0.00 H new ATOM 467 N GLY A 31 -10.217 4.041 10.069 1.00 0.00 N ATOM 468 CA GLY A 31 -10.699 3.732 11.403 1.00 0.00 C ATOM 469 C GLY A 31 -10.033 2.502 11.989 1.00 0.00 C ATOM 470 O GLY A 31 -9.623 2.504 13.150 1.00 0.00 O ATOM 0 H GLY A 31 -10.942 4.094 9.353 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -10.520 4.585 12.057 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -11.777 3.577 11.370 1.00 0.00 H new ATOM 474 N HIS A 32 -9.927 1.449 11.186 1.00 0.00 N ATOM 475 CA HIS A 32 -9.307 0.206 11.632 1.00 0.00 C ATOM 476 C HIS A 32 -8.322 -0.315 10.590 1.00 0.00 C ATOM 477 O HIS A 32 -8.640 -1.189 9.783 1.00 0.00 O ATOM 478 CB HIS A 32 -10.377 -0.849 11.913 1.00 0.00 C ATOM 479 CG HIS A 32 -9.815 -2.180 12.310 1.00 0.00 C ATOM 480 ND1 HIS A 32 -10.286 -3.375 11.808 1.00 0.00 N ATOM 481 CD2 HIS A 32 -8.815 -2.500 13.163 1.00 0.00 C ATOM 482 CE1 HIS A 32 -9.601 -4.373 12.338 1.00 0.00 C ATOM 483 NE2 HIS A 32 -8.702 -3.869 13.163 1.00 0.00 N ATOM 0 H HIS A 32 -10.262 1.431 10.223 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.759 0.411 12.552 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -11.032 -0.489 12.707 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -10.994 -0.975 11.023 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -8.217 -1.808 13.737 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -9.751 -5.422 12.131 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -8.032 -4.409 13.711 1.00 0.00 H new ATOM 492 N PRO A 33 -7.098 0.234 10.605 1.00 0.00 N ATOM 493 CA PRO A 33 -6.043 -0.161 9.668 1.00 0.00 C ATOM 494 C PRO A 33 -5.522 -1.568 9.939 1.00 0.00 C ATOM 495 O PRO A 33 -4.459 -1.743 10.536 1.00 0.00 O ATOM 496 CB PRO A 33 -4.942 0.874 9.918 1.00 0.00 C ATOM 497 CG PRO A 33 -5.164 1.333 11.317 1.00 0.00 C ATOM 498 CD PRO A 33 -6.651 1.280 11.539 1.00 0.00 C ATOM 0 HA PRO A 33 -6.401 -0.185 8.639 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.952 0.435 9.798 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -5.011 1.703 9.214 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -4.640 0.692 12.026 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.784 2.344 11.461 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -6.894 1.028 12.571 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -7.124 2.239 11.325 1.00 0.00 H new ATOM 506 N TYR A 34 -6.277 -2.568 9.498 1.00 0.00 N ATOM 507 CA TYR A 34 -5.893 -3.961 9.695 1.00 0.00 C ATOM 508 C TYR A 34 -6.119 -4.774 8.424 1.00 0.00 C ATOM 509 O TYR A 34 -7.250 -5.075 8.042 1.00 0.00 O ATOM 510 CB TYR A 34 -6.685 -4.571 10.852 1.00 0.00 C ATOM 511 CG TYR A 34 -6.165 -4.179 12.216 1.00 0.00 C ATOM 512 CD1 TYR A 34 -6.182 -2.854 12.634 1.00 0.00 C ATOM 513 CD2 TYR A 34 -5.656 -5.134 13.088 1.00 0.00 C ATOM 514 CE1 TYR A 34 -5.706 -2.492 13.879 1.00 0.00 C ATOM 515 CE2 TYR A 34 -5.180 -4.781 14.336 1.00 0.00 C ATOM 516 CZ TYR A 34 -5.207 -3.458 14.727 1.00 0.00 C ATOM 517 OH TYR A 34 -4.734 -3.101 15.968 1.00 0.00 O ATOM 0 H TYR A 34 -7.159 -2.440 9.002 1.00 0.00 H new ATOM 0 HA TYR A 34 -4.830 -3.988 9.937 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -7.728 -4.265 10.768 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -6.664 -5.657 10.763 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -6.574 -2.094 11.974 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -5.632 -6.170 12.785 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -5.725 -1.457 14.187 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -4.789 -5.536 15.002 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.419 -3.900 16.440 1.00 0.00 H new ATOM 527 N PRO A 35 -5.016 -5.138 7.752 1.00 0.00 N ATOM 528 CA PRO A 35 -5.067 -5.922 6.514 1.00 0.00 C ATOM 529 C PRO A 35 -5.513 -7.359 6.756 1.00 0.00 C ATOM 530 O PRO A 35 -5.080 -8.003 7.713 1.00 0.00 O ATOM 531 CB PRO A 35 -3.620 -5.888 6.014 1.00 0.00 C ATOM 532 CG PRO A 35 -2.801 -5.670 7.239 1.00 0.00 C ATOM 533 CD PRO A 35 -3.636 -4.813 8.149 1.00 0.00 C ATOM 0 HA PRO A 35 -5.788 -5.517 5.804 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.350 -6.821 5.518 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -3.470 -5.087 5.290 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -2.552 -6.618 7.716 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -1.859 -5.178 6.996 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -3.454 -5.045 9.198 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -3.418 -3.753 8.015 1.00 0.00 H new ATOM 541 N THR A 36 -6.382 -7.860 5.883 1.00 0.00 N ATOM 542 CA THR A 36 -6.888 -9.221 6.003 1.00 0.00 C ATOM 543 C THR A 36 -5.949 -10.217 5.332 1.00 0.00 C ATOM 544 O THR A 36 -5.306 -9.900 4.332 1.00 0.00 O ATOM 545 CB THR A 36 -8.290 -9.356 5.381 1.00 0.00 C ATOM 546 OG1 THR A 36 -8.214 -9.194 3.960 1.00 0.00 O ATOM 547 CG2 THR A 36 -9.243 -8.323 5.964 1.00 0.00 C ATOM 0 H THR A 36 -6.750 -7.342 5.085 1.00 0.00 H new ATOM 0 HA THR A 36 -6.949 -9.443 7.068 1.00 0.00 H new ATOM 0 HB THR A 36 -8.671 -10.350 5.613 1.00 0.00 H new ATOM 0 HG1 THR A 36 -9.047 -8.797 3.631 1.00 0.00 H new ATOM 0 HG21 THR A 36 -10.227 -8.438 5.509 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.322 -8.468 7.041 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.864 -7.322 5.760 1.00 0.00 H new ATOM 555 N GLU A 37 -5.875 -11.422 5.889 1.00 0.00 N ATOM 556 CA GLU A 37 -5.014 -12.464 5.342 1.00 0.00 C ATOM 557 C GLU A 37 -4.974 -12.394 3.819 1.00 0.00 C ATOM 558 O GLU A 37 -3.929 -12.608 3.204 1.00 0.00 O ATOM 559 CB GLU A 37 -5.501 -13.845 5.787 1.00 0.00 C ATOM 560 CG GLU A 37 -5.448 -14.054 7.291 1.00 0.00 C ATOM 561 CD GLU A 37 -5.982 -15.409 7.711 1.00 0.00 C ATOM 562 OE1 GLU A 37 -5.219 -16.395 7.644 1.00 0.00 O ATOM 563 OE2 GLU A 37 -7.164 -15.484 8.107 1.00 0.00 O ATOM 0 H GLU A 37 -6.400 -11.700 6.718 1.00 0.00 H new ATOM 0 HA GLU A 37 -4.005 -12.302 5.722 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -6.526 -13.987 5.445 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.894 -14.609 5.301 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -4.418 -13.952 7.632 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -6.026 -13.272 7.783 1.00 0.00 H new ATOM 570 N ASP A 38 -6.118 -12.092 3.216 1.00 0.00 N ATOM 571 CA ASP A 38 -6.215 -11.992 1.764 1.00 0.00 C ATOM 572 C ASP A 38 -5.596 -10.690 1.266 1.00 0.00 C ATOM 573 O ASP A 38 -4.787 -10.692 0.339 1.00 0.00 O ATOM 574 CB ASP A 38 -7.677 -12.078 1.322 1.00 0.00 C ATOM 575 CG ASP A 38 -8.455 -13.123 2.096 1.00 0.00 C ATOM 576 OD1 ASP A 38 -8.119 -14.320 1.980 1.00 0.00 O ATOM 577 OD2 ASP A 38 -9.402 -12.745 2.818 1.00 0.00 O ATOM 0 H ASP A 38 -6.992 -11.912 3.710 1.00 0.00 H new ATOM 0 HA ASP A 38 -5.662 -12.825 1.330 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -8.151 -11.105 1.453 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -7.719 -12.312 0.258 1.00 0.00 H new ATOM 582 N GLU A 39 -5.982 -9.581 1.889 1.00 0.00 N ATOM 583 CA GLU A 39 -5.465 -8.272 1.507 1.00 0.00 C ATOM 584 C GLU A 39 -3.948 -8.311 1.350 1.00 0.00 C ATOM 585 O GLU A 39 -3.399 -7.794 0.376 1.00 0.00 O ATOM 586 CB GLU A 39 -5.854 -7.222 2.550 1.00 0.00 C ATOM 587 CG GLU A 39 -7.308 -6.789 2.464 1.00 0.00 C ATOM 588 CD GLU A 39 -7.569 -5.845 1.306 1.00 0.00 C ATOM 589 OE1 GLU A 39 -6.666 -5.048 0.977 1.00 0.00 O ATOM 590 OE2 GLU A 39 -8.675 -5.904 0.730 1.00 0.00 O ATOM 0 H GLU A 39 -6.650 -9.563 2.660 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.905 -8.001 0.547 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.661 -7.622 3.545 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -5.215 -6.347 2.428 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.940 -7.671 2.358 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.594 -6.302 3.396 1.00 0.00 H new ATOM 597 N LYS A 40 -3.275 -8.926 2.316 1.00 0.00 N ATOM 598 CA LYS A 40 -1.821 -9.034 2.287 1.00 0.00 C ATOM 599 C LYS A 40 -1.357 -9.802 1.053 1.00 0.00 C ATOM 600 O LYS A 40 -0.317 -9.492 0.471 1.00 0.00 O ATOM 601 CB LYS A 40 -1.315 -9.729 3.553 1.00 0.00 C ATOM 602 CG LYS A 40 -2.140 -9.417 4.790 1.00 0.00 C ATOM 603 CD LYS A 40 -1.295 -9.462 6.051 1.00 0.00 C ATOM 604 CE LYS A 40 -2.120 -9.872 7.261 1.00 0.00 C ATOM 605 NZ LYS A 40 -1.528 -9.370 8.532 1.00 0.00 N ATOM 0 H LYS A 40 -3.713 -9.358 3.130 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.408 -8.026 2.243 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.314 -10.807 3.390 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -0.281 -9.432 3.732 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.590 -8.430 4.688 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.957 -10.133 4.873 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.473 -10.165 5.915 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.851 -8.483 6.227 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.134 -9.487 7.156 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.194 -10.959 7.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.119 -9.670 9.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.569 -9.757 8.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.481 -8.331 8.507 1.00 0.00 H new ATOM 619 N LYS A 41 -2.135 -10.804 0.658 1.00 0.00 N ATOM 620 CA LYS A 41 -1.806 -11.614 -0.508 1.00 0.00 C ATOM 621 C LYS A 41 -2.075 -10.846 -1.798 1.00 0.00 C ATOM 622 O LYS A 41 -1.181 -10.672 -2.625 1.00 0.00 O ATOM 623 CB LYS A 41 -2.616 -12.913 -0.497 1.00 0.00 C ATOM 624 CG LYS A 41 -2.252 -13.847 0.645 1.00 0.00 C ATOM 625 CD LYS A 41 -2.832 -15.235 0.436 1.00 0.00 C ATOM 626 CE LYS A 41 -2.440 -16.179 1.562 1.00 0.00 C ATOM 627 NZ LYS A 41 -3.237 -17.436 1.536 1.00 0.00 N ATOM 0 H LYS A 41 -2.998 -11.074 1.129 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.744 -11.854 -0.464 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.676 -12.670 -0.432 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.466 -13.433 -1.443 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.167 -13.914 0.730 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.621 -13.435 1.585 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.918 -15.171 0.375 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.483 -15.637 -0.515 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.380 -16.420 1.481 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.581 -15.679 2.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.939 -18.052 2.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.247 -17.209 1.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.083 -17.926 0.632 1.00 0.00 H new ATOM 641 N GLN A 42 -3.312 -10.389 -1.962 1.00 0.00 N ATOM 642 CA GLN A 42 -3.698 -9.638 -3.151 1.00 0.00 C ATOM 643 C GLN A 42 -2.823 -8.400 -3.321 1.00 0.00 C ATOM 644 O GLN A 42 -2.184 -8.218 -4.358 1.00 0.00 O ATOM 645 CB GLN A 42 -5.169 -9.230 -3.068 1.00 0.00 C ATOM 646 CG GLN A 42 -6.114 -10.400 -2.847 1.00 0.00 C ATOM 647 CD GLN A 42 -6.410 -11.160 -4.124 1.00 0.00 C ATOM 648 OE1 GLN A 42 -6.193 -10.655 -5.226 1.00 0.00 O ATOM 649 NE2 GLN A 42 -6.910 -12.383 -3.984 1.00 0.00 N ATOM 0 H GLN A 42 -4.064 -10.526 -1.287 1.00 0.00 H new ATOM 0 HA GLN A 42 -3.556 -10.283 -4.018 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -5.294 -8.515 -2.255 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -5.448 -8.718 -3.989 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -5.678 -11.081 -2.116 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -7.048 -10.032 -2.423 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -7.074 -12.763 -3.052 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -7.129 -12.942 -4.809 1.00 0.00 H new ATOM 658 N ILE A 43 -2.800 -7.553 -2.298 1.00 0.00 N ATOM 659 CA ILE A 43 -2.003 -6.333 -2.334 1.00 0.00 C ATOM 660 C ILE A 43 -0.578 -6.621 -2.792 1.00 0.00 C ATOM 661 O ILE A 43 -0.075 -5.993 -3.724 1.00 0.00 O ATOM 662 CB ILE A 43 -1.959 -5.648 -0.955 1.00 0.00 C ATOM 663 CG1 ILE A 43 -3.356 -5.170 -0.554 1.00 0.00 C ATOM 664 CG2 ILE A 43 -0.980 -4.484 -0.973 1.00 0.00 C ATOM 665 CD1 ILE A 43 -3.467 -4.786 0.905 1.00 0.00 C ATOM 0 H ILE A 43 -3.324 -7.689 -1.434 1.00 0.00 H new ATOM 0 HA ILE A 43 -2.483 -5.663 -3.048 1.00 0.00 H new ATOM 0 HB ILE A 43 -1.618 -6.373 -0.216 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -3.628 -4.312 -1.169 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -4.077 -5.959 -0.770 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.960 -4.010 0.008 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.017 -4.851 -1.219 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -1.294 -3.756 -1.721 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -4.484 -4.457 1.118 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -3.226 -5.648 1.527 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -2.771 -3.976 1.122 1.00 0.00 H new ATOM 677 N ALA A 44 0.069 -7.577 -2.132 1.00 0.00 N ATOM 678 CA ALA A 44 1.435 -7.951 -2.474 1.00 0.00 C ATOM 679 C ALA A 44 1.640 -7.962 -3.985 1.00 0.00 C ATOM 680 O ALA A 44 2.693 -7.565 -4.481 1.00 0.00 O ATOM 681 CB ALA A 44 1.773 -9.312 -1.883 1.00 0.00 C ATOM 0 H ALA A 44 -0.332 -8.106 -1.357 1.00 0.00 H new ATOM 0 HA ALA A 44 2.107 -7.205 -2.049 1.00 0.00 H new ATOM 0 HB1 ALA A 44 2.796 -9.579 -2.146 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.676 -9.272 -0.798 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.089 -10.061 -2.281 1.00 0.00 H new ATOM 687 N ALA A 45 0.626 -8.421 -4.711 1.00 0.00 N ATOM 688 CA ALA A 45 0.694 -8.483 -6.166 1.00 0.00 C ATOM 689 C ALA A 45 0.610 -7.089 -6.779 1.00 0.00 C ATOM 690 O ALA A 45 1.549 -6.630 -7.428 1.00 0.00 O ATOM 691 CB ALA A 45 -0.416 -9.369 -6.709 1.00 0.00 C ATOM 0 H ALA A 45 -0.253 -8.755 -4.315 1.00 0.00 H new ATOM 0 HA ALA A 45 1.656 -8.915 -6.442 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.353 -9.406 -7.797 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.309 -10.376 -6.305 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.383 -8.961 -6.415 1.00 0.00 H new ATOM 697 N GLN A 46 -0.521 -6.423 -6.569 1.00 0.00 N ATOM 698 CA GLN A 46 -0.727 -5.082 -7.103 1.00 0.00 C ATOM 699 C GLN A 46 0.474 -4.189 -6.810 1.00 0.00 C ATOM 700 O GLN A 46 0.844 -3.341 -7.623 1.00 0.00 O ATOM 701 CB GLN A 46 -1.995 -4.464 -6.511 1.00 0.00 C ATOM 702 CG GLN A 46 -3.234 -5.325 -6.693 1.00 0.00 C ATOM 703 CD GLN A 46 -4.508 -4.506 -6.761 1.00 0.00 C ATOM 704 OE1 GLN A 46 -5.037 -4.248 -7.843 1.00 0.00 O ATOM 705 NE2 GLN A 46 -5.010 -4.093 -5.603 1.00 0.00 N ATOM 0 H GLN A 46 -1.308 -6.790 -6.033 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.841 -5.162 -8.184 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -1.840 -4.286 -5.447 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -2.166 -3.493 -6.975 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -3.134 -5.911 -7.607 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -3.305 -6.033 -5.867 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -4.539 -4.330 -4.730 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -5.866 -3.539 -5.587 1.00 0.00 H new ATOM 714 N THR A 47 1.079 -4.383 -5.642 1.00 0.00 N ATOM 715 CA THR A 47 2.237 -3.594 -5.241 1.00 0.00 C ATOM 716 C THR A 47 3.536 -4.338 -5.529 1.00 0.00 C ATOM 717 O THR A 47 4.620 -3.763 -5.458 1.00 0.00 O ATOM 718 CB THR A 47 2.183 -3.240 -3.743 1.00 0.00 C ATOM 719 OG1 THR A 47 2.370 -4.420 -2.953 1.00 0.00 O ATOM 720 CG2 THR A 47 0.854 -2.591 -3.387 1.00 0.00 C ATOM 0 H THR A 47 0.786 -5.080 -4.957 1.00 0.00 H new ATOM 0 HA THR A 47 2.211 -2.675 -5.826 1.00 0.00 H new ATOM 0 HB THR A 47 2.983 -2.531 -3.532 1.00 0.00 H new ATOM 0 HG1 THR A 47 1.626 -5.038 -3.107 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.840 -2.350 -2.324 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.728 -1.677 -3.968 1.00 0.00 H new ATOM 0 HG23 THR A 47 0.040 -3.280 -3.614 1.00 0.00 H new ATOM 728 N ASN A 48 3.417 -5.621 -5.857 1.00 0.00 N ATOM 729 CA ASN A 48 4.583 -6.444 -6.156 1.00 0.00 C ATOM 730 C ASN A 48 5.521 -6.518 -4.955 1.00 0.00 C ATOM 731 O ASN A 48 6.743 -6.538 -5.107 1.00 0.00 O ATOM 732 CB ASN A 48 5.332 -5.884 -7.367 1.00 0.00 C ATOM 733 CG ASN A 48 4.485 -5.894 -8.626 1.00 0.00 C ATOM 734 OD1 ASN A 48 3.615 -6.748 -8.795 1.00 0.00 O ATOM 735 ND2 ASN A 48 4.737 -4.941 -9.516 1.00 0.00 N ATOM 0 H ASN A 48 2.526 -6.112 -5.922 1.00 0.00 H new ATOM 0 HA ASN A 48 4.235 -7.451 -6.385 1.00 0.00 H new ATOM 0 HB2 ASN A 48 5.650 -4.863 -7.154 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.235 -6.470 -7.535 1.00 0.00 H new ATOM 0 HD21 ASN A 48 4.199 -4.897 -10.382 1.00 0.00 H new ATOM 0 HD22 ASN A 48 5.468 -4.253 -9.334 1.00 0.00 H new ATOM 742 N LEU A 49 4.940 -6.558 -3.760 1.00 0.00 N ATOM 743 CA LEU A 49 5.723 -6.630 -2.532 1.00 0.00 C ATOM 744 C LEU A 49 5.491 -7.956 -1.815 1.00 0.00 C ATOM 745 O LEU A 49 4.503 -8.647 -2.068 1.00 0.00 O ATOM 746 CB LEU A 49 5.363 -5.467 -1.605 1.00 0.00 C ATOM 747 CG LEU A 49 5.397 -4.073 -2.234 1.00 0.00 C ATOM 748 CD1 LEU A 49 4.894 -3.031 -1.247 1.00 0.00 C ATOM 749 CD2 LEU A 49 6.805 -3.733 -2.701 1.00 0.00 C ATOM 0 H LEU A 49 3.930 -6.542 -3.616 1.00 0.00 H new ATOM 0 HA LEU A 49 6.778 -6.562 -2.799 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.363 -5.641 -1.208 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.048 -5.478 -0.757 1.00 0.00 H new ATOM 0 HG LEU A 49 4.738 -4.070 -3.102 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.925 -2.045 -1.711 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.869 -3.265 -0.961 1.00 0.00 H new ATOM 0 HD13 LEU A 49 5.527 -3.034 -0.360 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.810 -2.738 -3.146 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.486 -3.754 -1.850 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.129 -4.464 -3.442 1.00 0.00 H new ATOM 761 N THR A 50 6.407 -8.306 -0.917 1.00 0.00 N ATOM 762 CA THR A 50 6.302 -9.548 -0.162 1.00 0.00 C ATOM 763 C THR A 50 5.474 -9.355 1.103 1.00 0.00 C ATOM 764 O THR A 50 5.550 -8.312 1.754 1.00 0.00 O ATOM 765 CB THR A 50 7.691 -10.090 0.224 1.00 0.00 C ATOM 766 OG1 THR A 50 8.441 -9.076 0.901 1.00 0.00 O ATOM 767 CG2 THR A 50 8.452 -10.555 -1.008 1.00 0.00 C ATOM 0 H THR A 50 7.230 -7.746 -0.695 1.00 0.00 H new ATOM 0 HA THR A 50 5.806 -10.270 -0.810 1.00 0.00 H new ATOM 0 HB THR A 50 7.553 -10.943 0.888 1.00 0.00 H new ATOM 0 HG1 THR A 50 9.322 -9.429 1.145 1.00 0.00 H new ATOM 0 HG21 THR A 50 9.430 -10.934 -0.710 1.00 0.00 H new ATOM 0 HG22 THR A 50 7.892 -11.348 -1.504 1.00 0.00 H new ATOM 0 HG23 THR A 50 8.581 -9.718 -1.694 1.00 0.00 H new ATOM 775 N LEU A 51 4.684 -10.366 1.448 1.00 0.00 N ATOM 776 CA LEU A 51 3.841 -10.307 2.637 1.00 0.00 C ATOM 777 C LEU A 51 4.540 -9.552 3.763 1.00 0.00 C ATOM 778 O LEU A 51 3.898 -8.859 4.553 1.00 0.00 O ATOM 779 CB LEU A 51 3.482 -11.720 3.102 1.00 0.00 C ATOM 780 CG LEU A 51 2.201 -12.314 2.515 1.00 0.00 C ATOM 781 CD1 LEU A 51 0.995 -11.474 2.906 1.00 0.00 C ATOM 782 CD2 LEU A 51 2.309 -12.423 1.001 1.00 0.00 C ATOM 0 H LEU A 51 4.610 -11.236 0.921 1.00 0.00 H new ATOM 0 HA LEU A 51 2.927 -9.772 2.378 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.312 -12.383 2.857 1.00 0.00 H new ATOM 0 HB3 LEU A 51 3.390 -11.711 4.188 1.00 0.00 H new ATOM 0 HG LEU A 51 2.068 -13.316 2.923 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.093 -11.912 2.479 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.907 -11.447 3.992 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.120 -10.460 2.527 1.00 0.00 H new ATOM 0 HD21 LEU A 51 1.389 -12.848 0.600 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.467 -11.432 0.575 1.00 0.00 H new ATOM 0 HD23 LEU A 51 3.149 -13.067 0.742 1.00 0.00 H new ATOM 794 N LEU A 52 5.860 -9.688 3.829 1.00 0.00 N ATOM 795 CA LEU A 52 6.648 -9.016 4.857 1.00 0.00 C ATOM 796 C LEU A 52 6.658 -7.507 4.636 1.00 0.00 C ATOM 797 O LEU A 52 6.399 -6.734 5.558 1.00 0.00 O ATOM 798 CB LEU A 52 8.081 -9.552 4.860 1.00 0.00 C ATOM 799 CG LEU A 52 8.901 -9.267 6.119 1.00 0.00 C ATOM 800 CD1 LEU A 52 10.050 -10.255 6.242 1.00 0.00 C ATOM 801 CD2 LEU A 52 9.423 -7.838 6.103 1.00 0.00 C ATOM 0 H LEU A 52 6.407 -10.257 3.183 1.00 0.00 H new ATOM 0 HA LEU A 52 6.188 -9.220 5.824 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.044 -10.631 4.711 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.608 -9.130 4.004 1.00 0.00 H new ATOM 0 HG LEU A 52 8.252 -9.386 6.987 1.00 0.00 H new ATOM 0 HD11 LEU A 52 10.622 -10.037 7.144 1.00 0.00 H new ATOM 0 HD12 LEU A 52 9.654 -11.269 6.300 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.699 -10.169 5.370 1.00 0.00 H new ATOM 0 HD21 LEU A 52 10.004 -7.653 7.006 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.056 -7.692 5.228 1.00 0.00 H new ATOM 0 HD23 LEU A 52 8.583 -7.144 6.063 1.00 0.00 H new ATOM 813 N GLN A 53 6.957 -7.096 3.408 1.00 0.00 N ATOM 814 CA GLN A 53 6.999 -5.679 3.066 1.00 0.00 C ATOM 815 C GLN A 53 5.646 -5.019 3.314 1.00 0.00 C ATOM 816 O GLN A 53 5.535 -4.090 4.115 1.00 0.00 O ATOM 817 CB GLN A 53 7.407 -5.497 1.603 1.00 0.00 C ATOM 818 CG GLN A 53 8.860 -5.851 1.329 1.00 0.00 C ATOM 819 CD GLN A 53 9.790 -4.665 1.494 1.00 0.00 C ATOM 820 OE1 GLN A 53 10.016 -4.189 2.607 1.00 0.00 O ATOM 821 NE2 GLN A 53 10.337 -4.182 0.385 1.00 0.00 N ATOM 0 H GLN A 53 7.174 -7.724 2.634 1.00 0.00 H new ATOM 0 HA GLN A 53 7.740 -5.199 3.705 1.00 0.00 H new ATOM 0 HB2 GLN A 53 6.766 -6.117 0.976 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.233 -4.461 1.312 1.00 0.00 H new ATOM 0 HG2 GLN A 53 9.170 -6.648 2.005 1.00 0.00 H new ATOM 0 HG3 GLN A 53 8.950 -6.241 0.315 1.00 0.00 H new ATOM 0 HE21 GLN A 53 10.122 -4.607 -0.517 1.00 0.00 H new ATOM 0 HE22 GLN A 53 10.972 -3.386 0.435 1.00 0.00 H new ATOM 830 N VAL A 54 4.620 -5.505 2.623 1.00 0.00 N ATOM 831 CA VAL A 54 3.275 -4.963 2.769 1.00 0.00 C ATOM 832 C VAL A 54 2.913 -4.780 4.238 1.00 0.00 C ATOM 833 O VAL A 54 2.268 -3.800 4.612 1.00 0.00 O ATOM 834 CB VAL A 54 2.227 -5.874 2.103 1.00 0.00 C ATOM 835 CG1 VAL A 54 0.824 -5.339 2.342 1.00 0.00 C ATOM 836 CG2 VAL A 54 2.508 -6.008 0.614 1.00 0.00 C ATOM 0 H VAL A 54 4.695 -6.273 1.956 1.00 0.00 H new ATOM 0 HA VAL A 54 3.269 -3.993 2.273 1.00 0.00 H new ATOM 0 HB VAL A 54 2.294 -6.864 2.554 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.098 -5.996 1.864 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.627 -5.299 3.413 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.740 -4.337 1.920 1.00 0.00 H new ATOM 0 HG21 VAL A 54 1.758 -6.655 0.159 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.470 -5.024 0.147 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.498 -6.441 0.468 1.00 0.00 H new ATOM 846 N ASN A 55 3.332 -5.729 5.068 1.00 0.00 N ATOM 847 CA ASN A 55 3.051 -5.673 6.498 1.00 0.00 C ATOM 848 C ASN A 55 3.816 -4.529 7.158 1.00 0.00 C ATOM 849 O ASN A 55 3.221 -3.647 7.776 1.00 0.00 O ATOM 850 CB ASN A 55 3.422 -7.000 7.164 1.00 0.00 C ATOM 851 CG ASN A 55 2.266 -7.981 7.181 1.00 0.00 C ATOM 852 OD1 ASN A 55 1.100 -7.585 7.145 1.00 0.00 O ATOM 853 ND2 ASN A 55 2.584 -9.269 7.235 1.00 0.00 N ATOM 0 H ASN A 55 3.867 -6.546 4.775 1.00 0.00 H new ATOM 0 HA ASN A 55 1.983 -5.495 6.627 1.00 0.00 H new ATOM 0 HB2 ASN A 55 4.265 -7.445 6.636 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.750 -6.811 8.186 1.00 0.00 H new ATOM 0 HD21 ASN A 55 1.849 -9.976 7.248 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.564 -9.552 7.263 1.00 0.00 H new ATOM 860 N ASN A 56 5.138 -4.551 7.020 1.00 0.00 N ATOM 861 CA ASN A 56 5.984 -3.516 7.603 1.00 0.00 C ATOM 862 C ASN A 56 5.423 -2.127 7.312 1.00 0.00 C ATOM 863 O ASN A 56 5.227 -1.323 8.222 1.00 0.00 O ATOM 864 CB ASN A 56 7.409 -3.627 7.058 1.00 0.00 C ATOM 865 CG ASN A 56 8.282 -4.534 7.904 1.00 0.00 C ATOM 866 OD1 ASN A 56 9.361 -4.140 8.347 1.00 0.00 O ATOM 867 ND2 ASN A 56 7.818 -5.758 8.131 1.00 0.00 N ATOM 0 H ASN A 56 5.646 -5.274 6.510 1.00 0.00 H new ATOM 0 HA ASN A 56 6.002 -3.662 8.683 1.00 0.00 H new ATOM 0 HB2 ASN A 56 7.376 -4.008 6.037 1.00 0.00 H new ATOM 0 HB3 ASN A 56 7.857 -2.634 7.014 1.00 0.00 H new ATOM 0 HD21 ASN A 56 8.362 -6.414 8.692 1.00 0.00 H new ATOM 0 HD22 ASN A 56 6.918 -6.042 7.744 1.00 0.00 H new ATOM 874 N TRP A 57 5.168 -1.854 6.037 1.00 0.00 N ATOM 875 CA TRP A 57 4.629 -0.563 5.626 1.00 0.00 C ATOM 876 C TRP A 57 3.408 -0.191 6.460 1.00 0.00 C ATOM 877 O TRP A 57 3.317 0.919 6.984 1.00 0.00 O ATOM 878 CB TRP A 57 4.259 -0.591 4.142 1.00 0.00 C ATOM 879 CG TRP A 57 3.952 0.764 3.581 1.00 0.00 C ATOM 880 CD1 TRP A 57 4.826 1.613 2.964 1.00 0.00 C ATOM 881 CD2 TRP A 57 2.683 1.427 3.587 1.00 0.00 C ATOM 882 NE1 TRP A 57 4.177 2.764 2.586 1.00 0.00 N ATOM 883 CE2 TRP A 57 2.861 2.674 2.956 1.00 0.00 C ATOM 884 CE3 TRP A 57 1.413 1.088 4.061 1.00 0.00 C ATOM 885 CZ2 TRP A 57 1.817 3.580 2.790 1.00 0.00 C ATOM 886 CZ3 TRP A 57 0.378 1.988 3.897 1.00 0.00 C ATOM 887 CH2 TRP A 57 0.584 3.222 3.265 1.00 0.00 C ATOM 0 H TRP A 57 5.326 -2.509 5.271 1.00 0.00 H new ATOM 0 HA TRP A 57 5.399 0.192 5.788 1.00 0.00 H new ATOM 0 HB2 TRP A 57 5.081 -1.032 3.578 1.00 0.00 H new ATOM 0 HB3 TRP A 57 3.393 -1.239 4.003 1.00 0.00 H new ATOM 0 HD1 TRP A 57 5.874 1.410 2.798 1.00 0.00 H new ATOM 0 HE1 TRP A 57 4.606 3.556 2.108 1.00 0.00 H new ATOM 0 HE3 TRP A 57 1.244 0.139 4.547 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 1.974 4.531 2.304 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -0.607 1.737 4.262 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -0.246 3.904 3.151 1.00 0.00 H new