USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 453 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 72 HIS : no HD1:sc= -4.43! C(o=-13!,f=-13!) USER MOD Set 1.2: A 75 LYS NZ :NH3+ -110:sc= -0.675 (180deg=0) USER MOD Set 1.3: A 76 ASN : amide:sc= -7.43! C(o=-13!,f=-21!) USER MOD Set 2.1: A 17 ASN : amide:sc= -0.14 X(o=0.13,f=-0.05) USER MOD Set 2.2: A 20 THR OG1 : rot 76:sc= 0.275 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HE2:sc= -6.64! C(o=-6.6!,f=-12!) USER MOD Single : A 28 ASN :FLIP amide:sc= -0.63 F(o=-3.6!,f=-0.63) USER MOD Single : A 29 SER OG : rot -65:sc= 1.1 USER MOD Single : A 36 GLN :FLIP amide:sc= -6.3! C(o=-7.3!,f=-6.3!) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 74 MET CE :methyl 177:sc= -0.0136 (180deg=-0.0298) USER MOD Single : A 79 THR OG1 : rot -130:sc= -0.597 USER MOD Single : A 80 ASN :FLIP amide:sc= -0.593 F(o=-2,f=-0.59) USER MOD Single : A 81 GLN :FLIP amide:sc= -0.383 F(o=-2.9!,f=-0.38) USER MOD Single : A 86 THR OG1 : rot 180:sc= 0 USER MOD Single : A 93 SER OG : rot 138:sc= 0.459 USER MOD Single : A 94 THR OG1 : rot -18:sc= 0.807 USER MOD ----------------------------------------------------------------- ATOM 268 N ASN A 17 6.462 9.441 -6.555 1.00 0.00 N ATOM 269 CA ASN A 17 6.589 8.336 -7.546 1.00 0.00 C ATOM 270 C ASN A 17 5.990 7.042 -6.965 1.00 0.00 C ATOM 271 O ASN A 17 6.723 6.144 -6.604 1.00 0.00 O ATOM 272 CB ASN A 17 8.071 8.107 -7.855 1.00 0.00 C ATOM 273 CG ASN A 17 8.204 7.112 -9.009 1.00 0.00 C ATOM 274 OD1 ASN A 17 8.975 6.177 -8.934 1.00 0.00 O ATOM 275 ND2 ASN A 17 7.478 7.274 -10.082 1.00 0.00 N ATOM 0 HA ASN A 17 6.054 8.605 -8.457 1.00 0.00 H new ATOM 0 HB2 ASN A 17 8.549 9.051 -8.118 1.00 0.00 H new ATOM 0 HB3 ASN A 17 8.583 7.726 -6.971 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.559 6.615 -10.857 1.00 0.00 H new ATOM 0 HD22 ASN A 17 6.830 8.059 -10.146 1.00 0.00 H new ATOM 282 N PRO A 18 4.675 6.978 -6.883 1.00 0.00 N ATOM 283 CA PRO A 18 3.991 5.786 -6.335 1.00 0.00 C ATOM 284 C PRO A 18 4.360 4.536 -7.151 1.00 0.00 C ATOM 285 O PRO A 18 4.152 3.418 -6.724 1.00 0.00 O ATOM 286 CB PRO A 18 2.481 6.114 -6.442 1.00 0.00 C ATOM 287 CG PRO A 18 2.360 7.589 -6.924 1.00 0.00 C ATOM 288 CD PRO A 18 3.774 8.067 -7.318 1.00 0.00 C ATOM 0 HA PRO A 18 4.280 5.569 -5.307 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.990 5.439 -7.143 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.990 5.984 -5.477 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.681 7.660 -7.774 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.949 8.218 -6.134 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.849 8.237 -8.392 1.00 0.00 H new ATOM 0 HD3 PRO A 18 4.025 9.008 -6.828 1.00 0.00 H new ATOM 296 N LYS A 19 4.906 4.725 -8.318 1.00 0.00 N ATOM 297 CA LYS A 19 5.293 3.565 -9.169 1.00 0.00 C ATOM 298 C LYS A 19 6.270 2.647 -8.427 1.00 0.00 C ATOM 299 O LYS A 19 6.238 1.442 -8.588 1.00 0.00 O ATOM 300 CB LYS A 19 5.966 4.080 -10.447 1.00 0.00 C ATOM 301 CG LYS A 19 6.313 2.891 -11.364 1.00 0.00 C ATOM 302 CD LYS A 19 6.405 3.363 -12.819 1.00 0.00 C ATOM 303 CE LYS A 19 6.995 2.244 -13.679 1.00 0.00 C ATOM 304 NZ LYS A 19 7.037 2.681 -15.103 1.00 0.00 N ATOM 0 H LYS A 19 5.103 5.640 -8.723 1.00 0.00 H new ATOM 0 HA LYS A 19 4.395 2.998 -9.413 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.302 4.771 -10.966 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.870 4.634 -10.196 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.260 2.447 -11.056 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.553 2.115 -11.272 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.416 3.637 -13.187 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.028 4.255 -12.885 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.999 1.996 -13.334 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.393 1.341 -13.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.438 1.920 -15.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.073 2.896 -15.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.629 3.532 -15.188 1.00 0.00 H new ATOM 318 N THR A 20 7.156 3.189 -7.631 1.00 0.00 N ATOM 319 CA THR A 20 8.127 2.320 -6.923 1.00 0.00 C ATOM 320 C THR A 20 7.411 1.503 -5.841 1.00 0.00 C ATOM 321 O THR A 20 7.698 0.339 -5.644 1.00 0.00 O ATOM 322 CB THR A 20 9.224 3.186 -6.299 1.00 0.00 C ATOM 323 OG1 THR A 20 10.000 3.787 -7.325 1.00 0.00 O ATOM 324 CG2 THR A 20 10.117 2.312 -5.426 1.00 0.00 C ATOM 0 H THR A 20 7.244 4.188 -7.445 1.00 0.00 H new ATOM 0 HA THR A 20 8.580 1.628 -7.634 1.00 0.00 H new ATOM 0 HB THR A 20 8.770 3.968 -5.690 1.00 0.00 H new ATOM 0 HG1 THR A 20 9.500 4.531 -7.720 1.00 0.00 H new ATOM 0 HG21 THR A 20 10.900 2.924 -4.979 1.00 0.00 H new ATOM 0 HG22 THR A 20 9.519 1.855 -4.637 1.00 0.00 H new ATOM 0 HG23 THR A 20 10.571 1.531 -6.036 1.00 0.00 H new ATOM 332 N PHE A 21 6.483 2.094 -5.143 1.00 0.00 N ATOM 333 CA PHE A 21 5.759 1.334 -4.085 1.00 0.00 C ATOM 334 C PHE A 21 5.139 0.085 -4.734 1.00 0.00 C ATOM 335 O PHE A 21 5.293 -1.021 -4.256 1.00 0.00 O ATOM 336 CB PHE A 21 4.670 2.256 -3.457 1.00 0.00 C ATOM 337 CG PHE A 21 3.326 1.556 -3.374 1.00 0.00 C ATOM 338 CD1 PHE A 21 2.441 1.618 -4.456 1.00 0.00 C ATOM 339 CD2 PHE A 21 2.975 0.840 -2.223 1.00 0.00 C ATOM 340 CE1 PHE A 21 1.206 0.966 -4.390 1.00 0.00 C ATOM 341 CE2 PHE A 21 1.736 0.189 -2.155 1.00 0.00 C ATOM 342 CZ PHE A 21 0.852 0.252 -3.239 1.00 0.00 C ATOM 0 H PHE A 21 6.195 3.066 -5.258 1.00 0.00 H new ATOM 0 HA PHE A 21 6.432 1.018 -3.288 1.00 0.00 H new ATOM 0 HB2 PHE A 21 4.983 2.563 -2.459 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.572 3.163 -4.053 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.712 2.170 -5.344 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.659 0.790 -1.388 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.525 1.013 -5.227 1.00 0.00 H new ATOM 0 HE2 PHE A 21 1.463 -0.361 -1.267 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.103 -0.250 -3.187 1.00 0.00 H new ATOM 352 N PHE A 22 4.437 0.268 -5.816 1.00 0.00 N ATOM 353 CA PHE A 22 3.798 -0.888 -6.504 1.00 0.00 C ATOM 354 C PHE A 22 4.841 -1.969 -6.814 1.00 0.00 C ATOM 355 O PHE A 22 4.558 -3.154 -6.764 1.00 0.00 O ATOM 356 CB PHE A 22 3.161 -0.400 -7.811 1.00 0.00 C ATOM 357 CG PHE A 22 2.287 -1.494 -8.372 1.00 0.00 C ATOM 358 CD1 PHE A 22 2.836 -2.466 -9.217 1.00 0.00 C ATOM 359 CD2 PHE A 22 0.929 -1.540 -8.038 1.00 0.00 C ATOM 360 CE1 PHE A 22 2.025 -3.483 -9.731 1.00 0.00 C ATOM 361 CE2 PHE A 22 0.118 -2.556 -8.552 1.00 0.00 C ATOM 362 CZ PHE A 22 0.665 -3.528 -9.398 1.00 0.00 C ATOM 0 H PHE A 22 4.277 1.174 -6.256 1.00 0.00 H new ATOM 0 HA PHE A 22 3.036 -1.316 -5.853 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.570 0.498 -7.629 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.935 -0.132 -8.530 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.885 -2.431 -9.472 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.508 -0.791 -7.384 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.447 -4.233 -10.384 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.931 -2.591 -8.296 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.038 -4.313 -9.794 1.00 0.00 H new ATOM 372 N ILE A 23 6.050 -1.584 -7.133 1.00 0.00 N ATOM 373 CA ILE A 23 7.082 -2.597 -7.445 1.00 0.00 C ATOM 374 C ILE A 23 7.527 -3.268 -6.148 1.00 0.00 C ATOM 375 O ILE A 23 7.356 -4.454 -5.970 1.00 0.00 O ATOM 376 CB ILE A 23 8.260 -1.901 -8.122 1.00 0.00 C ATOM 377 CG1 ILE A 23 7.793 -1.338 -9.468 1.00 0.00 C ATOM 378 CG2 ILE A 23 9.384 -2.907 -8.345 1.00 0.00 C ATOM 379 CD1 ILE A 23 8.883 -0.456 -10.077 1.00 0.00 C ATOM 0 H ILE A 23 6.359 -0.614 -7.189 1.00 0.00 H new ATOM 0 HA ILE A 23 6.685 -3.359 -8.116 1.00 0.00 H new ATOM 0 HB ILE A 23 8.628 -1.091 -7.492 1.00 0.00 H new ATOM 0 HG12 ILE A 23 7.553 -2.155 -10.149 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.880 -0.758 -9.331 1.00 0.00 H new ATOM 0 HG21 ILE A 23 10.226 -2.411 -8.828 1.00 0.00 H new ATOM 0 HG22 ILE A 23 9.704 -3.313 -7.386 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.026 -3.717 -8.981 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.540 -0.062 -11.033 1.00 0.00 H new ATOM 0 HD12 ILE A 23 9.102 0.371 -9.401 1.00 0.00 H new ATOM 0 HD13 ILE A 23 9.786 -1.047 -10.231 1.00 0.00 H new ATOM 391 N LEU A 24 8.085 -2.526 -5.235 1.00 0.00 N ATOM 392 CA LEU A 24 8.523 -3.148 -3.953 1.00 0.00 C ATOM 393 C LEU A 24 7.420 -4.074 -3.383 1.00 0.00 C ATOM 394 O LEU A 24 7.675 -4.845 -2.480 1.00 0.00 O ATOM 395 CB LEU A 24 8.844 -2.040 -2.936 1.00 0.00 C ATOM 396 CG LEU A 24 9.787 -2.577 -1.835 1.00 0.00 C ATOM 397 CD1 LEU A 24 11.251 -2.475 -2.288 1.00 0.00 C ATOM 398 CD2 LEU A 24 9.612 -1.755 -0.551 1.00 0.00 C ATOM 0 H LEU A 24 8.257 -1.524 -5.318 1.00 0.00 H new ATOM 0 HA LEU A 24 9.412 -3.750 -4.142 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.311 -1.196 -3.443 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.922 -1.672 -2.486 1.00 0.00 H new ATOM 0 HG LEU A 24 9.535 -3.621 -1.648 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.903 -2.857 -1.502 1.00 0.00 H new ATOM 0 HD12 LEU A 24 11.393 -3.063 -3.195 1.00 0.00 H new ATOM 0 HD13 LEU A 24 11.498 -1.433 -2.489 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.279 -2.139 0.221 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.852 -0.711 -0.752 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.580 -1.831 -0.208 1.00 0.00 H new ATOM 410 N HIS A 25 6.201 -4.016 -3.893 1.00 0.00 N ATOM 411 CA HIS A 25 5.111 -4.902 -3.362 1.00 0.00 C ATOM 412 C HIS A 25 4.876 -6.083 -4.315 1.00 0.00 C ATOM 413 O HIS A 25 4.263 -7.066 -3.952 1.00 0.00 O ATOM 414 CB HIS A 25 3.812 -4.096 -3.235 1.00 0.00 C ATOM 415 CG HIS A 25 2.786 -4.915 -2.502 1.00 0.00 C ATOM 416 ND1 HIS A 25 3.049 -6.198 -2.048 1.00 0.00 N ATOM 417 CD2 HIS A 25 1.488 -4.649 -2.139 1.00 0.00 C ATOM 418 CE1 HIS A 25 1.935 -6.651 -1.444 1.00 0.00 C ATOM 419 NE2 HIS A 25 0.954 -5.745 -1.472 1.00 0.00 N ATOM 0 H HIS A 25 5.920 -3.394 -4.651 1.00 0.00 H new ATOM 0 HA HIS A 25 5.411 -5.282 -2.385 1.00 0.00 H new ATOM 0 HB2 HIS A 25 4.000 -3.165 -2.700 1.00 0.00 H new ATOM 0 HB3 HIS A 25 3.440 -3.827 -4.224 1.00 0.00 H new ATOM 0 HD1 HIS A 25 3.927 -6.706 -2.153 1.00 0.00 H new ATOM 0 HD2 HIS A 25 0.962 -3.728 -2.341 1.00 0.00 H new ATOM 0 HE1 HIS A 25 1.845 -7.628 -0.992 1.00 0.00 H new ATOM 427 N ASP A 26 5.364 -6.007 -5.527 1.00 0.00 N ATOM 428 CA ASP A 26 5.162 -7.146 -6.475 1.00 0.00 C ATOM 429 C ASP A 26 6.105 -8.300 -6.094 1.00 0.00 C ATOM 430 O ASP A 26 7.057 -8.608 -6.785 1.00 0.00 O ATOM 431 CB ASP A 26 5.434 -6.678 -7.910 1.00 0.00 C ATOM 432 CG ASP A 26 6.892 -6.226 -8.065 1.00 0.00 C ATOM 433 OD1 ASP A 26 7.661 -6.424 -7.142 1.00 0.00 O ATOM 434 OD2 ASP A 26 7.211 -5.685 -9.110 1.00 0.00 O ATOM 0 H ASP A 26 5.888 -5.215 -5.899 1.00 0.00 H new ATOM 0 HA ASP A 26 4.132 -7.498 -6.415 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.223 -7.488 -8.608 1.00 0.00 H new ATOM 0 HB3 ASP A 26 4.764 -5.856 -8.163 1.00 0.00 H new ATOM 439 N ILE A 27 5.837 -8.936 -4.988 1.00 0.00 N ATOM 440 CA ILE A 27 6.693 -10.059 -4.518 1.00 0.00 C ATOM 441 C ILE A 27 6.922 -11.080 -5.641 1.00 0.00 C ATOM 442 O ILE A 27 8.043 -11.443 -5.932 1.00 0.00 O ATOM 443 CB ILE A 27 5.995 -10.733 -3.334 1.00 0.00 C ATOM 444 CG1 ILE A 27 5.682 -9.691 -2.251 1.00 0.00 C ATOM 445 CG2 ILE A 27 6.893 -11.806 -2.734 1.00 0.00 C ATOM 446 CD1 ILE A 27 4.846 -10.341 -1.145 1.00 0.00 C ATOM 0 H ILE A 27 5.047 -8.720 -4.380 1.00 0.00 H new ATOM 0 HA ILE A 27 7.666 -9.672 -4.216 1.00 0.00 H new ATOM 0 HB ILE A 27 5.071 -11.188 -3.692 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.608 -9.293 -1.836 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.140 -8.851 -2.685 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.385 -12.277 -1.893 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.117 -12.558 -3.491 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.822 -11.352 -2.388 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.623 -9.602 -0.375 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.914 -10.718 -1.567 1.00 0.00 H new ATOM 0 HD13 ILE A 27 5.405 -11.167 -0.704 1.00 0.00 H new ATOM 458 N ASN A 28 5.881 -11.561 -6.267 1.00 0.00 N ATOM 459 CA ASN A 28 6.071 -12.571 -7.357 1.00 0.00 C ATOM 460 C ASN A 28 6.282 -11.871 -8.701 1.00 0.00 C ATOM 461 O ASN A 28 6.225 -12.494 -9.743 1.00 0.00 O ATOM 462 CB ASN A 28 4.847 -13.482 -7.439 1.00 0.00 C ATOM 463 CG ASN A 28 4.556 -14.077 -6.058 1.00 0.00 C ATOM 464 OD1 ASN A 28 5.381 -13.847 -5.069 1.00 0.00 O flip ATOM 465 ND2 ASN A 28 3.568 -14.760 -5.875 1.00 0.00 N flip ATOM 0 H ASN A 28 4.913 -11.303 -6.075 1.00 0.00 H new ATOM 0 HA ASN A 28 6.953 -13.169 -7.129 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.984 -12.918 -7.792 1.00 0.00 H new ATOM 0 HB3 ASN A 28 5.023 -14.280 -8.160 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.923 -14.941 -6.644 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.383 -15.153 -4.952 1.00 0.00 H new ATOM 472 N SER A 29 6.555 -10.592 -8.690 1.00 0.00 N ATOM 473 CA SER A 29 6.804 -9.859 -9.970 1.00 0.00 C ATOM 474 C SER A 29 5.813 -10.308 -11.051 1.00 0.00 C ATOM 475 O SER A 29 6.189 -10.604 -12.168 1.00 0.00 O ATOM 476 CB SER A 29 8.227 -10.138 -10.435 1.00 0.00 C ATOM 477 OG SER A 29 8.359 -9.786 -11.806 1.00 0.00 O ATOM 0 H SER A 29 6.617 -10.021 -7.847 1.00 0.00 H new ATOM 0 HA SER A 29 6.669 -8.791 -9.799 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.935 -9.568 -9.833 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.466 -11.192 -10.295 1.00 0.00 H new ATOM 0 HG SER A 29 7.788 -10.368 -12.350 1.00 0.00 H new ATOM 483 N ASP A 30 4.548 -10.356 -10.734 1.00 0.00 N ATOM 484 CA ASP A 30 3.535 -10.778 -11.746 1.00 0.00 C ATOM 485 C ASP A 30 2.990 -9.534 -12.448 1.00 0.00 C ATOM 486 O ASP A 30 2.133 -9.614 -13.305 1.00 0.00 O ATOM 487 CB ASP A 30 2.390 -11.509 -11.043 1.00 0.00 C ATOM 488 CG ASP A 30 1.401 -12.034 -12.086 1.00 0.00 C ATOM 489 OD1 ASP A 30 1.677 -13.071 -12.667 1.00 0.00 O ATOM 490 OD2 ASP A 30 0.384 -11.390 -12.285 1.00 0.00 O ATOM 0 H ASP A 30 4.170 -10.121 -9.816 1.00 0.00 H new ATOM 0 HA ASP A 30 3.994 -11.444 -12.477 1.00 0.00 H new ATOM 0 HB2 ASP A 30 2.782 -12.335 -10.450 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.883 -10.834 -10.353 1.00 0.00 H new ATOM 495 N GLY A 31 3.481 -8.383 -12.079 1.00 0.00 N ATOM 496 CA GLY A 31 2.998 -7.125 -12.707 1.00 0.00 C ATOM 497 C GLY A 31 1.612 -6.788 -12.163 1.00 0.00 C ATOM 498 O GLY A 31 1.030 -5.781 -12.519 1.00 0.00 O ATOM 0 H GLY A 31 4.200 -8.261 -11.366 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.691 -6.311 -12.497 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.958 -7.238 -13.790 1.00 0.00 H new ATOM 502 N VAL A 32 1.085 -7.609 -11.283 1.00 0.00 N ATOM 503 CA VAL A 32 -0.261 -7.324 -10.688 1.00 0.00 C ATOM 504 C VAL A 32 -0.199 -7.586 -9.178 1.00 0.00 C ATOM 505 O VAL A 32 0.711 -8.226 -8.689 1.00 0.00 O ATOM 506 CB VAL A 32 -1.342 -8.212 -11.354 1.00 0.00 C ATOM 507 CG1 VAL A 32 -0.966 -8.457 -12.816 1.00 0.00 C ATOM 508 CG2 VAL A 32 -1.485 -9.559 -10.624 1.00 0.00 C ATOM 0 H VAL A 32 1.530 -8.465 -10.951 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.529 -6.282 -10.864 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.298 -7.692 -11.296 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.725 -9.082 -13.287 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.904 -7.503 -13.340 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.001 -8.961 -12.864 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -2.251 -10.159 -11.115 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.534 -10.091 -10.652 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -1.772 -9.382 -9.587 1.00 0.00 H new ATOM 518 N LEU A 33 -1.181 -7.133 -8.452 1.00 0.00 N ATOM 519 CA LEU A 33 -1.217 -7.389 -6.965 1.00 0.00 C ATOM 520 C LEU A 33 -2.294 -8.455 -6.707 1.00 0.00 C ATOM 521 O LEU A 33 -3.460 -8.264 -6.989 1.00 0.00 O ATOM 522 CB LEU A 33 -1.525 -6.081 -6.163 1.00 0.00 C ATOM 523 CG LEU A 33 -0.595 -5.951 -4.938 1.00 0.00 C ATOM 524 CD1 LEU A 33 -0.741 -7.183 -4.025 1.00 0.00 C ATOM 525 CD2 LEU A 33 0.878 -5.795 -5.391 1.00 0.00 C ATOM 0 H LEU A 33 -1.967 -6.594 -8.815 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.242 -7.737 -6.625 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.400 -5.214 -6.812 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.565 -6.087 -5.836 1.00 0.00 H new ATOM 0 HG LEU A 33 -0.883 -5.061 -4.378 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.080 -7.079 -3.165 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.773 -7.262 -3.682 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.474 -8.082 -4.581 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.520 -5.705 -4.515 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.175 -6.669 -5.970 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.977 -4.901 -6.007 1.00 0.00 H new ATOM 537 N ASP A 34 -1.889 -9.594 -6.198 1.00 0.00 N ATOM 538 CA ASP A 34 -2.859 -10.711 -5.943 1.00 0.00 C ATOM 539 C ASP A 34 -3.431 -10.608 -4.521 1.00 0.00 C ATOM 540 O ASP A 34 -2.924 -9.888 -3.683 1.00 0.00 O ATOM 541 CB ASP A 34 -2.140 -12.066 -6.128 1.00 0.00 C ATOM 542 CG ASP A 34 -1.051 -11.925 -7.193 1.00 0.00 C ATOM 543 OD1 ASP A 34 -1.238 -11.135 -8.103 1.00 0.00 O ATOM 544 OD2 ASP A 34 -0.048 -12.611 -7.079 1.00 0.00 O ATOM 0 H ASP A 34 -0.922 -9.801 -5.946 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.683 -10.638 -6.652 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.701 -12.388 -5.184 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.856 -12.832 -6.424 1.00 0.00 H new ATOM 549 N GLU A 35 -4.496 -11.321 -4.257 1.00 0.00 N ATOM 550 CA GLU A 35 -5.137 -11.281 -2.914 1.00 0.00 C ATOM 551 C GLU A 35 -4.309 -12.073 -1.891 1.00 0.00 C ATOM 552 O GLU A 35 -4.168 -11.660 -0.757 1.00 0.00 O ATOM 553 CB GLU A 35 -6.544 -11.873 -3.027 1.00 0.00 C ATOM 554 CG GLU A 35 -7.259 -11.817 -1.676 1.00 0.00 C ATOM 555 CD GLU A 35 -7.418 -10.361 -1.234 1.00 0.00 C ATOM 556 OE1 GLU A 35 -8.270 -9.685 -1.786 1.00 0.00 O ATOM 557 OE2 GLU A 35 -6.685 -9.948 -0.351 1.00 0.00 O ATOM 0 H GLU A 35 -4.953 -11.938 -4.928 1.00 0.00 H new ATOM 0 HA GLU A 35 -5.193 -10.248 -2.570 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -7.118 -11.322 -3.772 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -6.484 -12.906 -3.371 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -8.237 -12.293 -1.752 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -6.691 -12.373 -0.930 1.00 0.00 H new ATOM 564 N GLN A 36 -3.766 -13.198 -2.261 1.00 0.00 N ATOM 565 CA GLN A 36 -2.966 -13.976 -1.277 1.00 0.00 C ATOM 566 C GLN A 36 -1.758 -13.142 -0.862 1.00 0.00 C ATOM 567 O GLN A 36 -1.218 -13.302 0.216 1.00 0.00 O ATOM 568 CB GLN A 36 -2.526 -15.317 -1.891 1.00 0.00 C ATOM 569 CG GLN A 36 -1.551 -15.090 -3.062 1.00 0.00 C ATOM 570 CD GLN A 36 -0.107 -14.968 -2.552 1.00 0.00 C ATOM 571 OE1 GLN A 36 0.134 -14.951 -1.268 1.00 0.00 O flip ATOM 572 NE2 GLN A 36 0.817 -14.890 -3.338 1.00 0.00 N flip ATOM 0 H GLN A 36 -3.840 -13.609 -3.192 1.00 0.00 H new ATOM 0 HA GLN A 36 -3.569 -14.198 -0.397 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -2.048 -15.932 -1.128 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -3.400 -15.866 -2.241 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -1.624 -15.918 -3.768 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.829 -14.185 -3.602 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.635 -14.903 -4.342 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.774 -14.812 -2.994 1.00 0.00 H new ATOM 581 N GLU A 37 -1.344 -12.226 -1.699 1.00 0.00 N ATOM 582 CA GLU A 37 -0.182 -11.356 -1.337 1.00 0.00 C ATOM 583 C GLU A 37 -0.709 -10.180 -0.503 1.00 0.00 C ATOM 584 O GLU A 37 -0.056 -9.699 0.403 1.00 0.00 O ATOM 585 CB GLU A 37 0.514 -10.852 -2.610 1.00 0.00 C ATOM 586 CG GLU A 37 1.100 -12.043 -3.371 1.00 0.00 C ATOM 587 CD GLU A 37 1.982 -11.535 -4.513 1.00 0.00 C ATOM 588 OE1 GLU A 37 2.519 -10.448 -4.382 1.00 0.00 O ATOM 589 OE2 GLU A 37 2.105 -12.243 -5.500 1.00 0.00 O ATOM 0 H GLU A 37 -1.757 -12.042 -2.613 1.00 0.00 H new ATOM 0 HA GLU A 37 0.550 -11.919 -0.758 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -0.197 -10.318 -3.240 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.304 -10.147 -2.352 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.685 -12.667 -2.696 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.298 -12.666 -3.766 1.00 0.00 H new ATOM 596 N LEU A 38 -1.908 -9.746 -0.791 1.00 0.00 N ATOM 597 CA LEU A 38 -2.538 -8.634 -0.019 1.00 0.00 C ATOM 598 C LEU A 38 -3.008 -9.181 1.333 1.00 0.00 C ATOM 599 O LEU A 38 -2.997 -8.486 2.329 1.00 0.00 O ATOM 600 CB LEU A 38 -3.753 -8.116 -0.822 1.00 0.00 C ATOM 601 CG LEU A 38 -4.246 -6.727 -0.313 1.00 0.00 C ATOM 602 CD1 LEU A 38 -3.533 -5.583 -1.058 1.00 0.00 C ATOM 603 CD2 LEU A 38 -5.757 -6.581 -0.565 1.00 0.00 C ATOM 0 H LEU A 38 -2.487 -10.122 -1.542 1.00 0.00 H new ATOM 0 HA LEU A 38 -1.828 -7.823 0.144 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.485 -8.041 -1.876 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.567 -8.837 -0.751 1.00 0.00 H new ATOM 0 HG LEU A 38 -4.024 -6.669 0.753 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.894 -4.625 -0.685 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.458 -5.655 -0.892 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -3.741 -5.658 -2.125 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -6.093 -5.608 -0.207 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -5.957 -6.663 -1.633 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -6.292 -7.368 -0.034 1.00 0.00 H new ATOM 615 N GLU A 39 -3.406 -10.421 1.385 1.00 0.00 N ATOM 616 CA GLU A 39 -3.855 -10.999 2.673 1.00 0.00 C ATOM 617 C GLU A 39 -2.654 -11.100 3.623 1.00 0.00 C ATOM 618 O GLU A 39 -2.758 -10.820 4.800 1.00 0.00 O ATOM 619 CB GLU A 39 -4.427 -12.393 2.422 1.00 0.00 C ATOM 620 CG GLU A 39 -5.160 -12.868 3.672 1.00 0.00 C ATOM 621 CD GLU A 39 -5.744 -14.260 3.426 1.00 0.00 C ATOM 622 OE1 GLU A 39 -6.201 -14.502 2.321 1.00 0.00 O ATOM 623 OE2 GLU A 39 -5.724 -15.060 4.347 1.00 0.00 O ATOM 0 H GLU A 39 -3.438 -11.057 0.588 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.621 -10.365 3.120 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.109 -12.371 1.572 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.626 -13.088 2.170 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -4.475 -12.894 4.520 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -5.956 -12.168 3.927 1.00 0.00 H new ATOM 630 N ALA A 40 -1.518 -11.506 3.120 1.00 0.00 N ATOM 631 CA ALA A 40 -0.312 -11.636 3.991 1.00 0.00 C ATOM 632 C ALA A 40 0.252 -10.256 4.348 1.00 0.00 C ATOM 633 O ALA A 40 0.590 -9.988 5.485 1.00 0.00 O ATOM 634 CB ALA A 40 0.755 -12.438 3.258 1.00 0.00 C ATOM 0 H ALA A 40 -1.373 -11.754 2.141 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.601 -12.145 4.911 1.00 0.00 H new ATOM 0 HB1 ALA A 40 1.637 -12.535 3.891 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.367 -13.429 3.022 1.00 0.00 H new ATOM 0 HB3 ALA A 40 1.026 -11.925 2.335 1.00 0.00 H new ATOM 640 N LEU A 41 0.367 -9.383 3.386 1.00 0.00 N ATOM 641 CA LEU A 41 0.921 -8.027 3.671 1.00 0.00 C ATOM 642 C LEU A 41 0.071 -7.339 4.747 1.00 0.00 C ATOM 643 O LEU A 41 0.527 -6.441 5.427 1.00 0.00 O ATOM 644 CB LEU A 41 0.932 -7.187 2.382 1.00 0.00 C ATOM 645 CG LEU A 41 1.368 -5.744 2.685 1.00 0.00 C ATOM 646 CD1 LEU A 41 2.734 -5.739 3.386 1.00 0.00 C ATOM 647 CD2 LEU A 41 1.466 -4.967 1.368 1.00 0.00 C ATOM 0 H LEU A 41 0.102 -9.548 2.415 1.00 0.00 H new ATOM 0 HA LEU A 41 1.944 -8.122 4.036 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.611 -7.634 1.655 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.061 -7.187 1.932 1.00 0.00 H new ATOM 0 HG LEU A 41 0.635 -5.276 3.342 1.00 0.00 H new ATOM 0 HD11 LEU A 41 3.032 -4.712 3.595 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.665 -6.294 4.321 1.00 0.00 H new ATOM 0 HD13 LEU A 41 3.476 -6.207 2.740 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.775 -3.942 1.572 1.00 0.00 H new ATOM 0 HD22 LEU A 41 2.199 -5.444 0.718 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.494 -4.962 0.875 1.00 0.00 H new ATOM 659 N PHE A 42 -1.165 -7.741 4.903 1.00 0.00 N ATOM 660 CA PHE A 42 -2.031 -7.080 5.938 1.00 0.00 C ATOM 661 C PHE A 42 -1.696 -7.664 7.320 1.00 0.00 C ATOM 662 O PHE A 42 -1.444 -6.943 8.266 1.00 0.00 O ATOM 663 CB PHE A 42 -3.542 -7.300 5.612 1.00 0.00 C ATOM 664 CG PHE A 42 -4.220 -5.978 5.263 1.00 0.00 C ATOM 665 CD1 PHE A 42 -3.644 -5.123 4.310 1.00 0.00 C ATOM 666 CD2 PHE A 42 -5.424 -5.609 5.890 1.00 0.00 C ATOM 667 CE1 PHE A 42 -4.266 -3.912 3.986 1.00 0.00 C ATOM 668 CE2 PHE A 42 -6.041 -4.396 5.562 1.00 0.00 C ATOM 669 CZ PHE A 42 -5.462 -3.549 4.611 1.00 0.00 C ATOM 0 H PHE A 42 -1.611 -8.487 4.369 1.00 0.00 H new ATOM 0 HA PHE A 42 -1.837 -6.007 5.936 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -3.641 -7.996 4.779 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -4.041 -7.755 6.468 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.719 -5.400 3.826 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -5.872 -6.262 6.624 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.821 -3.257 3.252 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -6.965 -4.114 6.044 1.00 0.00 H new ATOM 0 HZ PHE A 42 -5.940 -2.614 4.360 1.00 0.00 H new ATOM 679 N THR A 43 -1.695 -8.963 7.443 1.00 0.00 N ATOM 680 CA THR A 43 -1.385 -9.586 8.761 1.00 0.00 C ATOM 681 C THR A 43 0.050 -9.247 9.176 1.00 0.00 C ATOM 682 O THR A 43 0.348 -9.093 10.344 1.00 0.00 O ATOM 683 CB THR A 43 -1.546 -11.106 8.648 1.00 0.00 C ATOM 684 OG1 THR A 43 -2.919 -11.418 8.457 1.00 0.00 O ATOM 685 CG2 THR A 43 -1.044 -11.780 9.928 1.00 0.00 C ATOM 0 H THR A 43 -1.895 -9.620 6.689 1.00 0.00 H new ATOM 0 HA THR A 43 -2.070 -9.199 9.515 1.00 0.00 H new ATOM 0 HB THR A 43 -0.963 -11.469 7.801 1.00 0.00 H new ATOM 0 HG1 THR A 43 -3.026 -12.389 8.382 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.162 -12.860 9.841 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.009 -11.540 10.077 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.622 -11.420 10.779 1.00 0.00 H new ATOM 1057 N ARG A 66 -8.621 -3.532 10.458 1.00 0.00 N ATOM 1058 CA ARG A 66 -8.603 -4.446 9.280 1.00 0.00 C ATOM 1059 C ARG A 66 -9.783 -4.119 8.354 1.00 0.00 C ATOM 1060 O ARG A 66 -9.644 -4.090 7.148 1.00 0.00 O ATOM 1061 CB ARG A 66 -8.710 -5.910 9.771 1.00 0.00 C ATOM 1062 CG ARG A 66 -7.318 -6.541 9.889 1.00 0.00 C ATOM 1063 CD ARG A 66 -7.455 -7.977 10.400 1.00 0.00 C ATOM 1064 NE ARG A 66 -6.133 -8.658 10.336 1.00 0.00 N ATOM 1065 CZ ARG A 66 -5.945 -9.776 10.982 1.00 0.00 C ATOM 1066 NH1 ARG A 66 -6.918 -10.297 11.680 1.00 0.00 N ATOM 1067 NH2 ARG A 66 -4.787 -10.375 10.930 1.00 0.00 N ATOM 0 HA ARG A 66 -7.672 -4.315 8.728 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -9.212 -5.939 10.738 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -9.320 -6.489 9.077 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -6.820 -6.534 8.920 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -6.698 -5.958 10.570 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -7.825 -7.975 11.425 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -8.184 -8.520 9.799 1.00 0.00 H new ATOM 0 HE ARG A 66 -5.375 -8.251 9.788 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -7.824 -9.830 11.720 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -6.772 -11.171 12.185 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -4.027 -9.969 10.384 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -4.642 -11.249 11.436 1.00 0.00 H new ATOM 1081 N LEU A 67 -10.944 -3.895 8.904 1.00 0.00 N ATOM 1082 CA LEU A 67 -12.123 -3.597 8.044 1.00 0.00 C ATOM 1083 C LEU A 67 -12.025 -2.174 7.491 1.00 0.00 C ATOM 1084 O LEU A 67 -12.525 -1.876 6.428 1.00 0.00 O ATOM 1085 CB LEU A 67 -13.404 -3.730 8.873 1.00 0.00 C ATOM 1086 CG LEU A 67 -13.455 -5.109 9.545 1.00 0.00 C ATOM 1087 CD1 LEU A 67 -14.607 -5.137 10.550 1.00 0.00 C ATOM 1088 CD2 LEU A 67 -13.670 -6.205 8.488 1.00 0.00 C ATOM 0 H LEU A 67 -11.127 -3.905 9.907 1.00 0.00 H new ATOM 0 HA LEU A 67 -12.144 -4.303 7.213 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -13.440 -2.946 9.630 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -14.276 -3.596 8.233 1.00 0.00 H new ATOM 0 HG LEU A 67 -12.511 -5.293 10.058 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -14.647 -6.115 11.030 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -14.449 -4.368 11.306 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -15.547 -4.948 10.031 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -13.705 -7.179 8.976 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -14.610 -6.027 7.966 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -12.848 -6.187 7.772 1.00 0.00 H new ATOM 1100 N ARG A 68 -11.402 -1.287 8.217 1.00 0.00 N ATOM 1101 CA ARG A 68 -11.293 0.124 7.744 1.00 0.00 C ATOM 1102 C ARG A 68 -10.263 0.226 6.613 1.00 0.00 C ATOM 1103 O ARG A 68 -10.443 0.968 5.667 1.00 0.00 O ATOM 1104 CB ARG A 68 -10.866 1.015 8.923 1.00 0.00 C ATOM 1105 CG ARG A 68 -10.577 2.450 8.448 1.00 0.00 C ATOM 1106 CD ARG A 68 -11.779 3.022 7.682 1.00 0.00 C ATOM 1107 NE ARG A 68 -13.052 2.528 8.280 1.00 0.00 N ATOM 1108 CZ ARG A 68 -14.178 3.127 8.003 1.00 0.00 C ATOM 1109 NH1 ARG A 68 -14.188 4.157 7.201 1.00 0.00 N ATOM 1110 NH2 ARG A 68 -15.292 2.699 8.529 1.00 0.00 N ATOM 0 H ARG A 68 -10.963 -1.477 9.118 1.00 0.00 H new ATOM 0 HA ARG A 68 -12.259 0.455 7.363 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -11.652 1.029 9.678 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -9.977 0.598 9.396 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -10.351 3.084 9.306 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -9.695 2.455 7.807 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -11.753 4.111 7.711 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -11.724 2.730 6.633 1.00 0.00 H new ATOM 0 HE ARG A 68 -13.043 1.722 8.905 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -13.316 4.493 6.791 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -15.067 4.626 6.984 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -15.284 1.896 9.157 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -16.172 3.168 8.312 1.00 0.00 H new ATOM 1124 N MET A 69 -9.180 -0.503 6.700 1.00 0.00 N ATOM 1125 CA MET A 69 -8.137 -0.430 5.625 1.00 0.00 C ATOM 1126 C MET A 69 -8.479 -1.405 4.492 1.00 0.00 C ATOM 1127 O MET A 69 -8.427 -1.056 3.330 1.00 0.00 O ATOM 1128 CB MET A 69 -6.746 -0.770 6.192 1.00 0.00 C ATOM 1129 CG MET A 69 -6.459 0.049 7.460 1.00 0.00 C ATOM 1130 SD MET A 69 -5.045 -0.673 8.329 1.00 0.00 S ATOM 1131 CE MET A 69 -4.882 0.606 9.598 1.00 0.00 C ATOM 0 H MET A 69 -8.970 -1.144 7.465 1.00 0.00 H new ATOM 0 HA MET A 69 -8.120 0.588 5.236 1.00 0.00 H new ATOM 0 HB2 MET A 69 -6.692 -1.834 6.421 1.00 0.00 H new ATOM 0 HB3 MET A 69 -5.982 -0.566 5.441 1.00 0.00 H new ATOM 0 HG2 MET A 69 -6.249 1.086 7.198 1.00 0.00 H new ATOM 0 HG3 MET A 69 -7.335 0.056 8.109 1.00 0.00 H new ATOM 0 HE1 MET A 69 -4.052 0.358 10.260 1.00 0.00 H new ATOM 0 HE2 MET A 69 -4.693 1.568 9.122 1.00 0.00 H new ATOM 0 HE3 MET A 69 -5.803 0.663 10.178 1.00 0.00 H new ATOM 1141 N ARG A 70 -8.824 -2.621 4.810 1.00 0.00 N ATOM 1142 CA ARG A 70 -9.159 -3.604 3.736 1.00 0.00 C ATOM 1143 C ARG A 70 -10.348 -3.104 2.906 1.00 0.00 C ATOM 1144 O ARG A 70 -10.398 -3.304 1.709 1.00 0.00 O ATOM 1145 CB ARG A 70 -9.516 -4.949 4.370 1.00 0.00 C ATOM 1146 CG ARG A 70 -9.740 -5.987 3.269 1.00 0.00 C ATOM 1147 CD ARG A 70 -9.978 -7.360 3.906 1.00 0.00 C ATOM 1148 NE ARG A 70 -8.729 -7.816 4.579 1.00 0.00 N ATOM 1149 CZ ARG A 70 -8.774 -8.798 5.439 1.00 0.00 C ATOM 1150 NH1 ARG A 70 -9.912 -9.377 5.710 1.00 0.00 N ATOM 1151 NH2 ARG A 70 -7.681 -9.199 6.028 1.00 0.00 N ATOM 0 H ARG A 70 -8.889 -2.978 5.763 1.00 0.00 H new ATOM 0 HA ARG A 70 -8.294 -3.719 3.083 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -8.715 -5.274 5.034 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -10.414 -4.849 4.979 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -10.596 -5.705 2.656 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -8.874 -6.025 2.608 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -10.793 -7.302 4.628 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -10.277 -8.080 3.144 1.00 0.00 H new ATOM 0 HE ARG A 70 -7.840 -7.362 4.368 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -10.766 -9.063 5.250 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -9.947 -10.144 6.382 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -6.792 -8.746 5.817 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -7.716 -9.966 6.700 1.00 0.00 H new ATOM 1165 N GLU A 71 -11.308 -2.469 3.516 1.00 0.00 N ATOM 1166 CA GLU A 71 -12.481 -1.983 2.731 1.00 0.00 C ATOM 1167 C GLU A 71 -12.098 -0.747 1.913 1.00 0.00 C ATOM 1168 O GLU A 71 -12.395 -0.656 0.738 1.00 0.00 O ATOM 1169 CB GLU A 71 -13.626 -1.626 3.680 1.00 0.00 C ATOM 1170 CG GLU A 71 -14.138 -2.896 4.363 1.00 0.00 C ATOM 1171 CD GLU A 71 -15.171 -2.522 5.427 1.00 0.00 C ATOM 1172 OE1 GLU A 71 -14.891 -1.630 6.211 1.00 0.00 O ATOM 1173 OE2 GLU A 71 -16.227 -3.133 5.439 1.00 0.00 O ATOM 0 H GLU A 71 -11.334 -2.266 4.515 1.00 0.00 H new ATOM 0 HA GLU A 71 -12.799 -2.775 2.053 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -13.283 -0.911 4.428 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -14.434 -1.146 3.128 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -14.585 -3.563 3.626 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -13.308 -3.436 4.820 1.00 0.00 H new ATOM 1180 N HIS A 72 -11.453 0.210 2.519 1.00 0.00 N ATOM 1181 CA HIS A 72 -11.070 1.442 1.770 1.00 0.00 C ATOM 1182 C HIS A 72 -10.195 1.080 0.563 1.00 0.00 C ATOM 1183 O HIS A 72 -10.323 1.666 -0.492 1.00 0.00 O ATOM 1184 CB HIS A 72 -10.302 2.393 2.694 1.00 0.00 C ATOM 1185 CG HIS A 72 -10.184 3.742 2.042 1.00 0.00 C ATOM 1186 ND1 HIS A 72 -9.120 4.072 1.217 1.00 0.00 N ATOM 1187 CD2 HIS A 72 -10.987 4.855 2.083 1.00 0.00 C ATOM 1188 CE1 HIS A 72 -9.309 5.337 0.801 1.00 0.00 C ATOM 1189 NE2 HIS A 72 -10.432 5.862 1.298 1.00 0.00 N ATOM 0 H HIS A 72 -11.174 0.194 3.500 1.00 0.00 H new ATOM 0 HA HIS A 72 -11.977 1.933 1.416 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -10.818 2.484 3.650 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -9.311 1.991 2.904 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -11.909 4.937 2.640 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -8.634 5.865 0.144 1.00 0.00 H new ATOM 0 HE2 HIS A 72 -10.803 6.798 1.137 1.00 0.00 H new ATOM 1197 N VAL A 73 -9.305 0.131 0.698 1.00 0.00 N ATOM 1198 CA VAL A 73 -8.442 -0.224 -0.468 1.00 0.00 C ATOM 1199 C VAL A 73 -9.272 -0.959 -1.523 1.00 0.00 C ATOM 1200 O VAL A 73 -9.317 -0.566 -2.671 1.00 0.00 O ATOM 1201 CB VAL A 73 -7.282 -1.124 -0.022 1.00 0.00 C ATOM 1202 CG1 VAL A 73 -6.503 -1.583 -1.259 1.00 0.00 C ATOM 1203 CG2 VAL A 73 -6.361 -0.340 0.917 1.00 0.00 C ATOM 0 H VAL A 73 -9.140 -0.405 1.550 1.00 0.00 H new ATOM 0 HA VAL A 73 -8.038 0.695 -0.892 1.00 0.00 H new ATOM 0 HB VAL A 73 -7.668 -1.995 0.507 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -5.676 -2.223 -0.951 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -7.166 -2.140 -1.921 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -6.111 -0.713 -1.786 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -5.537 -0.978 1.235 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -5.965 0.531 0.395 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -6.925 -0.014 1.791 1.00 0.00 H new ATOM 1213 N MET A 74 -9.921 -2.026 -1.152 1.00 0.00 N ATOM 1214 CA MET A 74 -10.731 -2.780 -2.148 1.00 0.00 C ATOM 1215 C MET A 74 -11.882 -1.909 -2.658 1.00 0.00 C ATOM 1216 O MET A 74 -12.423 -2.154 -3.714 1.00 0.00 O ATOM 1217 CB MET A 74 -11.293 -4.059 -1.510 1.00 0.00 C ATOM 1218 CG MET A 74 -10.169 -5.083 -1.292 1.00 0.00 C ATOM 1219 SD MET A 74 -10.890 -6.739 -1.101 1.00 0.00 S ATOM 1220 CE MET A 74 -10.237 -7.487 -2.619 1.00 0.00 C ATOM 0 H MET A 74 -9.926 -2.408 -0.206 1.00 0.00 H new ATOM 0 HA MET A 74 -10.090 -3.051 -2.987 1.00 0.00 H new ATOM 0 HB2 MET A 74 -11.767 -3.821 -0.558 1.00 0.00 H new ATOM 0 HB3 MET A 74 -12.064 -4.486 -2.152 1.00 0.00 H new ATOM 0 HG2 MET A 74 -9.481 -5.069 -2.137 1.00 0.00 H new ATOM 0 HG3 MET A 74 -9.591 -4.822 -0.406 1.00 0.00 H new ATOM 0 HE1 MET A 74 -10.528 -8.537 -2.662 1.00 0.00 H new ATOM 0 HE2 MET A 74 -10.640 -6.963 -3.485 1.00 0.00 H new ATOM 0 HE3 MET A 74 -9.150 -7.412 -2.623 1.00 0.00 H new ATOM 1230 N LYS A 75 -12.282 -0.905 -1.926 1.00 0.00 N ATOM 1231 CA LYS A 75 -13.413 -0.049 -2.395 1.00 0.00 C ATOM 1232 C LYS A 75 -12.879 1.135 -3.216 1.00 0.00 C ATOM 1233 O LYS A 75 -13.530 1.606 -4.129 1.00 0.00 O ATOM 1234 CB LYS A 75 -14.178 0.472 -1.169 1.00 0.00 C ATOM 1235 CG LYS A 75 -15.525 1.122 -1.586 1.00 0.00 C ATOM 1236 CD LYS A 75 -15.380 2.657 -1.731 1.00 0.00 C ATOM 1237 CE LYS A 75 -15.703 3.350 -0.411 1.00 0.00 C ATOM 1238 NZ LYS A 75 -15.529 4.821 -0.564 1.00 0.00 N ATOM 0 H LYS A 75 -11.878 -0.640 -1.028 1.00 0.00 H new ATOM 0 HA LYS A 75 -14.078 -0.637 -3.028 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -14.366 -0.349 -0.477 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -13.567 1.202 -0.638 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -15.862 0.694 -2.530 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -16.288 0.894 -0.842 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -14.365 2.905 -2.040 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -16.048 3.019 -2.512 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -16.726 3.124 -0.111 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -15.049 2.976 0.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -14.696 5.130 -0.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -15.394 5.052 -1.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -16.375 5.310 -0.207 1.00 0.00 H new ATOM 1252 N ASN A 76 -11.712 1.639 -2.887 1.00 0.00 N ATOM 1253 CA ASN A 76 -11.151 2.814 -3.636 1.00 0.00 C ATOM 1254 C ASN A 76 -10.090 2.380 -4.663 1.00 0.00 C ATOM 1255 O ASN A 76 -9.668 3.189 -5.466 1.00 0.00 O ATOM 1256 CB ASN A 76 -10.530 3.806 -2.642 1.00 0.00 C ATOM 1257 CG ASN A 76 -11.611 4.321 -1.687 1.00 0.00 C ATOM 1258 OD1 ASN A 76 -11.398 4.386 -0.492 1.00 0.00 O ATOM 1259 ND2 ASN A 76 -12.769 4.692 -2.162 1.00 0.00 N ATOM 0 H ASN A 76 -11.122 1.288 -2.132 1.00 0.00 H new ATOM 0 HA ASN A 76 -11.968 3.288 -4.179 1.00 0.00 H new ATOM 0 HB2 ASN A 76 -9.733 3.321 -2.078 1.00 0.00 H new ATOM 0 HB3 ASN A 76 -10.078 4.640 -3.179 1.00 0.00 H new ATOM 0 HD21 ASN A 76 -13.493 5.036 -1.531 1.00 0.00 H new ATOM 0 HD22 ASN A 76 -12.950 4.638 -3.164 1.00 0.00 H new ATOM 1266 N VAL A 77 -9.647 1.136 -4.664 1.00 0.00 N ATOM 1267 CA VAL A 77 -8.607 0.709 -5.671 1.00 0.00 C ATOM 1268 C VAL A 77 -9.153 -0.405 -6.576 1.00 0.00 C ATOM 1269 O VAL A 77 -8.825 -0.465 -7.743 1.00 0.00 O ATOM 1270 CB VAL A 77 -7.347 0.224 -4.953 1.00 0.00 C ATOM 1271 CG1 VAL A 77 -6.343 -0.285 -5.993 1.00 0.00 C ATOM 1272 CG2 VAL A 77 -6.722 1.394 -4.183 1.00 0.00 C ATOM 0 H VAL A 77 -9.955 0.407 -4.021 1.00 0.00 H new ATOM 0 HA VAL A 77 -8.357 1.570 -6.291 1.00 0.00 H new ATOM 0 HB VAL A 77 -7.603 -0.578 -4.260 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.441 -0.633 -5.489 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -6.786 -1.108 -6.554 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -6.087 0.524 -6.678 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.823 1.053 -3.669 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -6.461 2.190 -4.880 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -7.437 1.771 -3.452 1.00 0.00 H new ATOM 1282 N ASP A 78 -9.995 -1.273 -6.072 1.00 0.00 N ATOM 1283 CA ASP A 78 -10.560 -2.347 -6.950 1.00 0.00 C ATOM 1284 C ASP A 78 -11.076 -1.702 -8.233 1.00 0.00 C ATOM 1285 O ASP A 78 -11.977 -0.886 -8.213 1.00 0.00 O ATOM 1286 CB ASP A 78 -11.708 -3.039 -6.234 1.00 0.00 C ATOM 1287 CG ASP A 78 -12.268 -4.137 -7.127 1.00 0.00 C ATOM 1288 OD1 ASP A 78 -12.771 -3.808 -8.187 1.00 0.00 O ATOM 1289 OD2 ASP A 78 -12.178 -5.289 -6.735 1.00 0.00 O ATOM 0 H ASP A 78 -10.313 -1.286 -5.103 1.00 0.00 H new ATOM 0 HA ASP A 78 -9.790 -3.083 -7.183 1.00 0.00 H new ATOM 0 HB2 ASP A 78 -11.362 -3.462 -5.291 1.00 0.00 H new ATOM 0 HB3 ASP A 78 -12.489 -2.318 -5.992 1.00 0.00 H new ATOM 1294 N THR A 79 -10.460 -2.002 -9.340 1.00 0.00 N ATOM 1295 CA THR A 79 -10.838 -1.356 -10.624 1.00 0.00 C ATOM 1296 C THR A 79 -11.908 -2.153 -11.389 1.00 0.00 C ATOM 1297 O THR A 79 -13.005 -1.669 -11.584 1.00 0.00 O ATOM 1298 CB THR A 79 -9.551 -1.206 -11.472 1.00 0.00 C ATOM 1299 OG1 THR A 79 -9.743 -1.781 -12.757 1.00 0.00 O ATOM 1300 CG2 THR A 79 -8.358 -1.902 -10.766 1.00 0.00 C ATOM 0 H THR A 79 -9.699 -2.678 -9.410 1.00 0.00 H new ATOM 0 HA THR A 79 -11.281 -0.382 -10.418 1.00 0.00 H new ATOM 0 HB THR A 79 -9.331 -0.144 -11.582 1.00 0.00 H new ATOM 0 HG1 THR A 79 -8.998 -2.385 -12.960 1.00 0.00 H new ATOM 0 HG21 THR A 79 -7.460 -1.789 -11.373 1.00 0.00 H new ATOM 0 HG22 THR A 79 -8.196 -1.445 -9.790 1.00 0.00 H new ATOM 0 HG23 THR A 79 -8.579 -2.962 -10.639 1.00 0.00 H new ATOM 1308 N ASN A 80 -11.606 -3.343 -11.849 1.00 0.00 N ATOM 1309 CA ASN A 80 -12.624 -4.135 -12.635 1.00 0.00 C ATOM 1310 C ASN A 80 -13.165 -5.295 -11.801 1.00 0.00 C ATOM 1311 O ASN A 80 -13.665 -6.274 -12.319 1.00 0.00 O ATOM 1312 CB ASN A 80 -11.999 -4.653 -13.933 1.00 0.00 C ATOM 1313 CG ASN A 80 -10.788 -5.537 -13.615 1.00 0.00 C ATOM 1314 OD1 ASN A 80 -10.961 -6.716 -13.076 1.00 0.00 O flip ATOM 1315 ND2 ASN A 80 -9.664 -5.149 -13.863 1.00 0.00 N flip ATOM 0 H ASN A 80 -10.706 -3.804 -11.719 1.00 0.00 H new ATOM 0 HA ASN A 80 -13.458 -3.479 -12.885 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -12.736 -5.222 -14.500 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -11.693 -3.815 -14.559 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -9.523 -4.230 -14.283 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -8.861 -5.742 -13.651 1.00 0.00 H new ATOM 1322 N GLN A 81 -13.113 -5.162 -10.511 1.00 0.00 N ATOM 1323 CA GLN A 81 -13.661 -6.205 -9.612 1.00 0.00 C ATOM 1324 C GLN A 81 -13.242 -7.602 -10.050 1.00 0.00 C ATOM 1325 O GLN A 81 -14.008 -8.343 -10.633 1.00 0.00 O ATOM 1326 CB GLN A 81 -15.196 -6.112 -9.586 1.00 0.00 C ATOM 1327 CG GLN A 81 -15.635 -4.970 -8.663 1.00 0.00 C ATOM 1328 CD GLN A 81 -15.512 -5.414 -7.202 1.00 0.00 C ATOM 1329 OE1 GLN A 81 -14.873 -6.517 -6.916 1.00 0.00 O flip ATOM 1330 NE2 GLN A 81 -16.003 -4.750 -6.310 1.00 0.00 N flip ATOM 0 H GLN A 81 -12.706 -4.358 -10.033 1.00 0.00 H new ATOM 0 HA GLN A 81 -13.259 -6.031 -8.614 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -15.576 -5.943 -10.594 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -15.620 -7.054 -9.240 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -15.018 -4.089 -8.839 1.00 0.00 H new ATOM 0 HG3 GLN A 81 -16.665 -4.687 -8.882 1.00 0.00 H new ATOM 0 HE21 GLN A 81 -16.502 -3.888 -6.531 1.00 0.00 H new ATOM 0 HE22 GLN A 81 -15.916 -5.054 -5.340 1.00 0.00 H new ATOM 1339 N ASP A 82 -12.041 -7.974 -9.737 1.00 0.00 N ATOM 1340 CA ASP A 82 -11.556 -9.341 -10.091 1.00 0.00 C ATOM 1341 C ASP A 82 -10.635 -9.818 -8.972 1.00 0.00 C ATOM 1342 O ASP A 82 -9.829 -10.710 -9.146 1.00 0.00 O ATOM 1343 CB ASP A 82 -10.788 -9.296 -11.412 1.00 0.00 C ATOM 1344 CG ASP A 82 -10.333 -10.707 -11.786 1.00 0.00 C ATOM 1345 OD1 ASP A 82 -11.041 -11.644 -11.455 1.00 0.00 O ATOM 1346 OD2 ASP A 82 -9.284 -10.828 -12.396 1.00 0.00 O ATOM 0 H ASP A 82 -11.363 -7.390 -9.247 1.00 0.00 H new ATOM 0 HA ASP A 82 -12.399 -10.023 -10.206 1.00 0.00 H new ATOM 0 HB2 ASP A 82 -11.421 -8.886 -12.199 1.00 0.00 H new ATOM 0 HB3 ASP A 82 -9.925 -8.636 -11.321 1.00 0.00 H new ATOM 1351 N ARG A 83 -10.742 -9.206 -7.824 1.00 0.00 N ATOM 1352 CA ARG A 83 -9.873 -9.586 -6.679 1.00 0.00 C ATOM 1353 C ARG A 83 -8.409 -9.422 -7.085 1.00 0.00 C ATOM 1354 O ARG A 83 -7.511 -9.661 -6.302 1.00 0.00 O ATOM 1355 CB ARG A 83 -10.136 -11.037 -6.273 1.00 0.00 C ATOM 1356 CG ARG A 83 -11.649 -11.288 -6.204 1.00 0.00 C ATOM 1357 CD ARG A 83 -11.907 -12.684 -5.631 1.00 0.00 C ATOM 1358 NE ARG A 83 -11.156 -13.694 -6.428 1.00 0.00 N ATOM 1359 CZ ARG A 83 -10.978 -14.897 -5.956 1.00 0.00 C ATOM 1360 NH1 ARG A 83 -11.454 -15.216 -4.783 1.00 0.00 N ATOM 1361 NH2 ARG A 83 -10.322 -15.782 -6.656 1.00 0.00 N ATOM 0 H ARG A 83 -11.401 -8.452 -7.631 1.00 0.00 H new ATOM 0 HA ARG A 83 -10.095 -8.940 -5.830 1.00 0.00 H new ATOM 0 HB2 ARG A 83 -9.677 -11.715 -6.993 1.00 0.00 H new ATOM 0 HB3 ARG A 83 -9.679 -11.243 -5.305 1.00 0.00 H new ATOM 0 HG2 ARG A 83 -12.126 -10.533 -5.580 1.00 0.00 H new ATOM 0 HG3 ARG A 83 -12.088 -11.204 -7.198 1.00 0.00 H new ATOM 0 HD2 ARG A 83 -11.595 -12.724 -4.587 1.00 0.00 H new ATOM 0 HD3 ARG A 83 -12.974 -12.907 -5.654 1.00 0.00 H new ATOM 0 HE ARG A 83 -10.781 -13.445 -7.343 1.00 0.00 H new ATOM 0 HH11 ARG A 83 -11.966 -14.524 -4.235 1.00 0.00 H new ATOM 0 HH12 ARG A 83 -11.314 -16.157 -4.415 1.00 0.00 H new ATOM 0 HH21 ARG A 83 -9.949 -15.533 -7.572 1.00 0.00 H new ATOM 0 HH22 ARG A 83 -10.183 -16.723 -6.287 1.00 0.00 H new ATOM 1375 N LEU A 84 -8.161 -9.005 -8.305 1.00 0.00 N ATOM 1376 CA LEU A 84 -6.759 -8.806 -8.787 1.00 0.00 C ATOM 1377 C LEU A 84 -6.650 -7.367 -9.305 1.00 0.00 C ATOM 1378 O LEU A 84 -7.524 -6.880 -9.995 1.00 0.00 O ATOM 1379 CB LEU A 84 -6.470 -9.814 -9.931 1.00 0.00 C ATOM 1380 CG LEU A 84 -5.551 -10.963 -9.454 1.00 0.00 C ATOM 1381 CD1 LEU A 84 -6.355 -11.966 -8.620 1.00 0.00 C ATOM 1382 CD2 LEU A 84 -4.970 -11.684 -10.676 1.00 0.00 C ATOM 0 H LEU A 84 -8.881 -8.792 -8.995 1.00 0.00 H new ATOM 0 HA LEU A 84 -6.037 -8.972 -7.988 1.00 0.00 H new ATOM 0 HB2 LEU A 84 -7.409 -10.227 -10.300 1.00 0.00 H new ATOM 0 HB3 LEU A 84 -6.001 -9.294 -10.766 1.00 0.00 H new ATOM 0 HG LEU A 84 -4.748 -10.548 -8.845 1.00 0.00 H new ATOM 0 HD11 LEU A 84 -5.700 -12.771 -8.289 1.00 0.00 H new ATOM 0 HD12 LEU A 84 -6.777 -11.461 -7.751 1.00 0.00 H new ATOM 0 HD13 LEU A 84 -7.161 -12.380 -9.226 1.00 0.00 H new ATOM 0 HD21 LEU A 84 -4.321 -12.495 -10.345 1.00 0.00 H new ATOM 0 HD22 LEU A 84 -5.782 -12.091 -11.278 1.00 0.00 H new ATOM 0 HD23 LEU A 84 -4.393 -10.979 -11.274 1.00 0.00 H new ATOM 1394 N VAL A 85 -5.592 -6.686 -8.957 1.00 0.00 N ATOM 1395 CA VAL A 85 -5.413 -5.263 -9.400 1.00 0.00 C ATOM 1396 C VAL A 85 -4.218 -5.175 -10.351 1.00 0.00 C ATOM 1397 O VAL A 85 -3.150 -5.670 -10.050 1.00 0.00 O ATOM 1398 CB VAL A 85 -5.143 -4.399 -8.163 1.00 0.00 C ATOM 1399 CG1 VAL A 85 -4.737 -2.987 -8.604 1.00 0.00 C ATOM 1400 CG2 VAL A 85 -6.411 -4.337 -7.303 1.00 0.00 C ATOM 0 H VAL A 85 -4.835 -7.053 -8.380 1.00 0.00 H new ATOM 0 HA VAL A 85 -6.309 -4.914 -9.914 1.00 0.00 H new ATOM 0 HB VAL A 85 -4.333 -4.835 -7.578 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -4.545 -2.372 -7.725 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -3.835 -3.041 -9.213 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -5.543 -2.543 -9.188 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -6.223 -3.723 -6.422 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -7.223 -3.900 -7.884 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -6.689 -5.344 -6.991 1.00 0.00 H new ATOM 1410 N THR A 86 -4.375 -4.547 -11.493 1.00 0.00 N ATOM 1411 CA THR A 86 -3.223 -4.440 -12.443 1.00 0.00 C ATOM 1412 C THR A 86 -2.501 -3.113 -12.217 1.00 0.00 C ATOM 1413 O THR A 86 -3.029 -2.203 -11.609 1.00 0.00 O ATOM 1414 CB THR A 86 -3.722 -4.524 -13.881 1.00 0.00 C ATOM 1415 OG1 THR A 86 -4.680 -3.502 -14.117 1.00 0.00 O ATOM 1416 CG2 THR A 86 -4.353 -5.896 -14.120 1.00 0.00 C ATOM 0 H THR A 86 -5.241 -4.109 -11.805 1.00 0.00 H new ATOM 0 HA THR A 86 -2.531 -5.263 -12.265 1.00 0.00 H new ATOM 0 HB THR A 86 -2.885 -4.389 -14.565 1.00 0.00 H new ATOM 0 HG1 THR A 86 -4.997 -3.558 -15.043 1.00 0.00 H new ATOM 0 HG21 THR A 86 -4.710 -5.958 -15.148 1.00 0.00 H new ATOM 0 HG22 THR A 86 -3.609 -6.674 -13.947 1.00 0.00 H new ATOM 0 HG23 THR A 86 -5.190 -6.036 -13.436 1.00 0.00 H new ATOM 1424 N LEU A 87 -1.300 -2.993 -12.706 1.00 0.00 N ATOM 1425 CA LEU A 87 -0.547 -1.721 -12.524 1.00 0.00 C ATOM 1426 C LEU A 87 -1.237 -0.640 -13.357 1.00 0.00 C ATOM 1427 O LEU A 87 -1.359 0.497 -12.952 1.00 0.00 O ATOM 1428 CB LEU A 87 0.913 -1.942 -12.996 1.00 0.00 C ATOM 1429 CG LEU A 87 1.720 -0.620 -13.127 1.00 0.00 C ATOM 1430 CD1 LEU A 87 1.266 0.214 -14.345 1.00 0.00 C ATOM 1431 CD2 LEU A 87 1.614 0.204 -11.831 1.00 0.00 C ATOM 0 H LEU A 87 -0.806 -3.720 -13.224 1.00 0.00 H new ATOM 0 HA LEU A 87 -0.531 -1.409 -11.480 1.00 0.00 H new ATOM 0 HB2 LEU A 87 1.420 -2.601 -12.292 1.00 0.00 H new ATOM 0 HB3 LEU A 87 0.904 -2.452 -13.960 1.00 0.00 H new ATOM 0 HG LEU A 87 2.764 -0.886 -13.290 1.00 0.00 H new ATOM 0 HD11 LEU A 87 1.855 1.129 -14.399 1.00 0.00 H new ATOM 0 HD12 LEU A 87 1.410 -0.365 -15.257 1.00 0.00 H new ATOM 0 HD13 LEU A 87 0.211 0.468 -14.240 1.00 0.00 H new ATOM 0 HD21 LEU A 87 2.184 1.127 -11.939 1.00 0.00 H new ATOM 0 HD22 LEU A 87 0.569 0.444 -11.637 1.00 0.00 H new ATOM 0 HD23 LEU A 87 2.014 -0.375 -10.998 1.00 0.00 H new ATOM 1443 N GLU A 88 -1.696 -1.002 -14.518 1.00 0.00 N ATOM 1444 CA GLU A 88 -2.380 -0.026 -15.416 1.00 0.00 C ATOM 1445 C GLU A 88 -3.624 0.562 -14.749 1.00 0.00 C ATOM 1446 O GLU A 88 -3.668 1.733 -14.421 1.00 0.00 O ATOM 1447 CB GLU A 88 -2.801 -0.751 -16.696 1.00 0.00 C ATOM 1448 CG GLU A 88 -1.566 -1.352 -17.372 1.00 0.00 C ATOM 1449 CD GLU A 88 -0.651 -0.227 -17.859 1.00 0.00 C ATOM 1450 OE1 GLU A 88 -1.157 0.697 -18.474 1.00 0.00 O ATOM 1451 OE2 GLU A 88 0.541 -0.307 -17.608 1.00 0.00 O ATOM 0 H GLU A 88 -1.627 -1.948 -14.892 1.00 0.00 H new ATOM 0 HA GLU A 88 -1.690 0.788 -15.637 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -3.519 -1.537 -16.462 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -3.298 -0.056 -17.373 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -1.031 -1.993 -16.671 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -1.867 -1.979 -18.211 1.00 0.00 H new ATOM 1458 N GLU A 89 -4.644 -0.224 -14.567 1.00 0.00 N ATOM 1459 CA GLU A 89 -5.884 0.313 -13.950 1.00 0.00 C ATOM 1460 C GLU A 89 -5.573 0.935 -12.579 1.00 0.00 C ATOM 1461 O GLU A 89 -6.234 1.858 -12.146 1.00 0.00 O ATOM 1462 CB GLU A 89 -6.908 -0.812 -13.781 1.00 0.00 C ATOM 1463 CG GLU A 89 -7.484 -1.246 -15.130 1.00 0.00 C ATOM 1464 CD GLU A 89 -8.275 -0.096 -15.757 1.00 0.00 C ATOM 1465 OE1 GLU A 89 -9.094 0.482 -15.062 1.00 0.00 O ATOM 1466 OE2 GLU A 89 -8.050 0.186 -16.922 1.00 0.00 O ATOM 0 H GLU A 89 -4.673 -1.212 -14.818 1.00 0.00 H new ATOM 0 HA GLU A 89 -6.294 1.083 -14.603 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -6.437 -1.665 -13.293 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -7.715 -0.477 -13.129 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -6.678 -1.550 -15.798 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -8.131 -2.113 -14.996 1.00 0.00 H new ATOM 1473 N PHE A 90 -4.587 0.433 -11.884 1.00 0.00 N ATOM 1474 CA PHE A 90 -4.257 0.988 -10.538 1.00 0.00 C ATOM 1475 C PHE A 90 -3.841 2.464 -10.662 1.00 0.00 C ATOM 1476 O PHE A 90 -4.376 3.328 -9.991 1.00 0.00 O ATOM 1477 CB PHE A 90 -3.125 0.159 -9.934 1.00 0.00 C ATOM 1478 CG PHE A 90 -2.560 0.852 -8.716 1.00 0.00 C ATOM 1479 CD1 PHE A 90 -3.126 0.627 -7.457 1.00 0.00 C ATOM 1480 CD2 PHE A 90 -1.473 1.723 -8.850 1.00 0.00 C ATOM 1481 CE1 PHE A 90 -2.605 1.272 -6.329 1.00 0.00 C ATOM 1482 CE2 PHE A 90 -0.952 2.369 -7.724 1.00 0.00 C ATOM 1483 CZ PHE A 90 -1.517 2.143 -6.464 1.00 0.00 C ATOM 0 H PHE A 90 -3.995 -0.339 -12.191 1.00 0.00 H new ATOM 0 HA PHE A 90 -5.131 0.938 -9.889 1.00 0.00 H new ATOM 0 HB2 PHE A 90 -3.495 -0.829 -9.660 1.00 0.00 H new ATOM 0 HB3 PHE A 90 -2.339 0.011 -10.674 1.00 0.00 H new ATOM 0 HD1 PHE A 90 -3.965 -0.045 -7.355 1.00 0.00 H new ATOM 0 HD2 PHE A 90 -1.036 1.896 -9.823 1.00 0.00 H new ATOM 0 HE1 PHE A 90 -3.041 1.098 -5.357 1.00 0.00 H new ATOM 0 HE2 PHE A 90 -0.114 3.042 -7.827 1.00 0.00 H new ATOM 0 HZ PHE A 90 -1.113 2.641 -5.595 1.00 0.00 H new ATOM 1493 N LEU A 91 -2.918 2.766 -11.533 1.00 0.00 N ATOM 1494 CA LEU A 91 -2.503 4.186 -11.713 1.00 0.00 C ATOM 1495 C LEU A 91 -3.747 5.040 -11.956 1.00 0.00 C ATOM 1496 O LEU A 91 -3.858 6.149 -11.474 1.00 0.00 O ATOM 1497 CB LEU A 91 -1.565 4.294 -12.926 1.00 0.00 C ATOM 1498 CG LEU A 91 -0.226 3.585 -12.618 1.00 0.00 C ATOM 1499 CD1 LEU A 91 0.675 3.630 -13.859 1.00 0.00 C ATOM 1500 CD2 LEU A 91 0.499 4.269 -11.434 1.00 0.00 C ATOM 0 H LEU A 91 -2.434 2.093 -12.127 1.00 0.00 H new ATOM 0 HA LEU A 91 -1.983 4.535 -10.821 1.00 0.00 H new ATOM 0 HB2 LEU A 91 -2.033 3.842 -13.801 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -1.385 5.342 -13.166 1.00 0.00 H new ATOM 0 HG LEU A 91 -0.437 2.550 -12.348 1.00 0.00 H new ATOM 0 HD11 LEU A 91 1.619 3.130 -13.642 1.00 0.00 H new ATOM 0 HD12 LEU A 91 0.179 3.124 -14.687 1.00 0.00 H new ATOM 0 HD13 LEU A 91 0.868 4.668 -14.131 1.00 0.00 H new ATOM 0 HD21 LEU A 91 1.438 3.753 -11.236 1.00 0.00 H new ATOM 0 HD22 LEU A 91 0.703 5.310 -11.685 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -0.133 4.226 -10.547 1.00 0.00 H new ATOM 1512 N ALA A 92 -4.689 4.528 -12.705 1.00 0.00 N ATOM 1513 CA ALA A 92 -5.929 5.304 -12.984 1.00 0.00 C ATOM 1514 C ALA A 92 -6.610 5.690 -11.669 1.00 0.00 C ATOM 1515 O ALA A 92 -6.754 6.854 -11.354 1.00 0.00 O ATOM 1516 CB ALA A 92 -6.887 4.447 -13.814 1.00 0.00 C ATOM 0 H ALA A 92 -4.651 3.604 -13.135 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.669 6.208 -13.534 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -7.796 5.013 -14.020 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -6.409 4.174 -14.755 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -7.140 3.543 -13.260 1.00 0.00 H new ATOM 1522 N SER A 93 -7.037 4.719 -10.903 1.00 0.00 N ATOM 1523 CA SER A 93 -7.717 5.019 -9.609 1.00 0.00 C ATOM 1524 C SER A 93 -6.960 6.117 -8.858 1.00 0.00 C ATOM 1525 O SER A 93 -7.515 6.797 -8.018 1.00 0.00 O ATOM 1526 CB SER A 93 -7.752 3.754 -8.751 1.00 0.00 C ATOM 1527 OG SER A 93 -8.376 4.048 -7.509 1.00 0.00 O ATOM 0 H SER A 93 -6.943 3.727 -11.120 1.00 0.00 H new ATOM 0 HA SER A 93 -8.732 5.360 -9.811 1.00 0.00 H new ATOM 0 HB2 SER A 93 -8.298 2.965 -9.268 1.00 0.00 H new ATOM 0 HB3 SER A 93 -6.740 3.385 -8.585 1.00 0.00 H new ATOM 0 HG SER A 93 -8.985 3.319 -7.268 1.00 0.00 H new ATOM 1533 N THR A 94 -5.696 6.298 -9.156 1.00 0.00 N ATOM 1534 CA THR A 94 -4.903 7.359 -8.457 1.00 0.00 C ATOM 1535 C THR A 94 -4.818 8.610 -9.340 1.00 0.00 C ATOM 1536 O THR A 94 -4.916 9.722 -8.860 1.00 0.00 O ATOM 1537 CB THR A 94 -3.493 6.837 -8.167 1.00 0.00 C ATOM 1538 OG1 THR A 94 -2.800 6.645 -9.392 1.00 0.00 O ATOM 1539 CG2 THR A 94 -3.583 5.509 -7.415 1.00 0.00 C ATOM 0 H THR A 94 -5.180 5.759 -9.851 1.00 0.00 H new ATOM 0 HA THR A 94 -5.394 7.616 -7.519 1.00 0.00 H new ATOM 0 HB THR A 94 -2.956 7.561 -7.555 1.00 0.00 H new ATOM 0 HG1 THR A 94 -3.444 6.612 -10.130 1.00 0.00 H new ATOM 0 HG21 THR A 94 -2.579 5.139 -7.209 1.00 0.00 H new ATOM 0 HG22 THR A 94 -4.114 5.658 -6.475 1.00 0.00 H new ATOM 0 HG23 THR A 94 -4.120 4.782 -8.024 1.00 0.00 H new