USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 417 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 33 CYS SG : rot 26:sc= 2.31 USER MOD Set 1.2: A 35 SER OG : rot 140:sc= -0.937 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -0.951 K(o=0.61,f=1.9) USER MOD Set 1.4: A 61 CYS SG : rot 114:sc= -0.713! USER MOD Set 1.5: A 63 SER OG : rot -94:sc= 0.746 USER MOD Set 1.6: A 67 CYS SG : rot 112:sc= 0.152 USER MOD Set 2.1: A 18 CYS SG : rot 26:sc= 1.01 USER MOD Set 2.2: A 21 CYS SG : rot 57:sc= 0.309 USER MOD Set 2.3: A 42 CYS SG : rot -7:sc= -1.4! USER MOD Set 2.4: A 45 CYS SG : rot 165:sc= -1.04! USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -140:sc= 0.283 USER MOD Single : A 22 HIS : no HE2:sc= -6.29! C(o=-6.3!,f=-5.9!) USER MOD Single : A 32 GLN : amide:sc= -1.28! K(o=-1.3!,f=-2) USER MOD Single : A 38 SER OG : rot 180:sc= -0.0638 USER MOD Single : A 40 LYS NZ :NH3+ 156:sc= 0.809 (180deg=-1.07!) USER MOD Single : A 46 SER OG : rot 70:sc= -0.224 USER MOD Single : A 49 SER OG : rot 100:sc= -0.81 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -4.35! C(o=-4.3!,f=-8.4!) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 2:sc= 0.0986 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 GLN : amide:sc= -0.283 X(o=-0.28,f=-0.18) USER MOD Single : A 85 THR OG1 : rot 71:sc= 0.509 USER MOD ----------------------------------------------------------------- ATOM 183 N CYS A 17 -7.054 7.532 3.984 1.00 0.00 N ATOM 184 CA CYS A 17 -7.584 7.055 2.712 1.00 0.00 C ATOM 185 C CYS A 17 -6.476 6.462 1.849 1.00 0.00 C ATOM 186 O CYS A 17 -5.303 6.800 2.007 1.00 0.00 O ATOM 187 CB CYS A 17 -8.274 8.197 1.964 1.00 0.00 C ATOM 188 SG CYS A 17 -7.174 9.563 1.525 1.00 0.00 S ATOM 0 HA CYS A 17 -8.314 6.273 2.921 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.725 7.801 1.054 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.086 8.582 2.580 1.00 0.00 H new ATOM 0 HG CYS A 17 -7.849 10.478 0.894 1.00 0.00 H new ATOM 194 N CYS A 18 -6.855 5.573 0.936 1.00 0.00 N ATOM 195 CA CYS A 18 -5.894 4.930 0.048 1.00 0.00 C ATOM 196 C CYS A 18 -5.273 5.945 -0.907 1.00 0.00 C ATOM 197 O CYS A 18 -5.806 7.038 -1.104 1.00 0.00 O ATOM 198 CB CYS A 18 -6.571 3.812 -0.747 1.00 0.00 C ATOM 199 SG CYS A 18 -5.434 2.853 -1.797 1.00 0.00 S ATOM 0 H CYS A 18 -7.822 5.282 0.792 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.101 4.501 0.661 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.065 3.134 -0.051 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.349 4.247 -1.375 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.236 2.901 -1.295 1.00 0.00 H new ATOM 204 N THR A 19 -4.142 5.576 -1.501 1.00 0.00 N ATOM 205 CA THR A 19 -3.447 6.452 -2.435 1.00 0.00 C ATOM 206 C THR A 19 -3.917 6.214 -3.865 1.00 0.00 C ATOM 207 O THR A 19 -4.141 7.161 -4.620 1.00 0.00 O ATOM 208 CB THR A 19 -1.922 6.249 -2.367 1.00 0.00 C ATOM 209 OG1 THR A 19 -1.443 6.564 -1.055 1.00 0.00 O ATOM 210 CG2 THR A 19 -1.214 7.121 -3.393 1.00 0.00 C ATOM 0 H THR A 19 -3.688 4.675 -1.351 1.00 0.00 H new ATOM 0 HA THR A 19 -3.683 7.476 -2.144 1.00 0.00 H new ATOM 0 HB THR A 19 -1.707 5.204 -2.590 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.591 7.043 -1.124 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.138 6.961 -3.326 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.559 6.859 -4.393 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.437 8.169 -3.196 1.00 0.00 H new ATOM 218 N ILE A 20 -4.066 4.946 -4.231 1.00 0.00 N ATOM 219 CA ILE A 20 -4.511 4.585 -5.571 1.00 0.00 C ATOM 220 C ILE A 20 -6.025 4.718 -5.702 1.00 0.00 C ATOM 221 O ILE A 20 -6.531 5.201 -6.715 1.00 0.00 O ATOM 222 CB ILE A 20 -4.101 3.145 -5.932 1.00 0.00 C ATOM 223 CG1 ILE A 20 -2.577 3.026 -5.996 1.00 0.00 C ATOM 224 CG2 ILE A 20 -4.727 2.732 -7.256 1.00 0.00 C ATOM 225 CD1 ILE A 20 -2.080 1.598 -5.966 1.00 0.00 C ATOM 0 H ILE A 20 -3.885 4.151 -3.618 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.026 5.276 -6.261 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.466 2.473 -5.155 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.221 3.507 -6.907 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.143 3.571 -5.158 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.428 1.712 -7.497 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.813 2.782 -7.176 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.389 3.405 -8.044 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.991 1.591 -6.015 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.405 1.119 -5.043 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.485 1.054 -6.819 1.00 0.00 H new ATOM 237 N CYS A 21 -6.742 4.288 -4.669 1.00 0.00 N ATOM 238 CA CYS A 21 -8.198 4.361 -4.667 1.00 0.00 C ATOM 239 C CYS A 21 -8.675 5.722 -4.169 1.00 0.00 C ATOM 240 O CYS A 21 -9.649 6.276 -4.679 1.00 0.00 O ATOM 241 CB CYS A 21 -8.783 3.252 -3.790 1.00 0.00 C ATOM 242 SG CYS A 21 -8.164 1.585 -4.187 1.00 0.00 S ATOM 0 H CYS A 21 -6.338 3.886 -3.823 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.545 4.227 -5.692 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.558 3.472 -2.746 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.868 3.258 -3.891 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.868 1.569 -4.089 1.00 0.00 H new ATOM 247 N HIS A 22 -7.980 6.257 -3.169 1.00 0.00 N ATOM 248 CA HIS A 22 -8.331 7.554 -2.603 1.00 0.00 C ATOM 249 C HIS A 22 -9.840 7.675 -2.415 1.00 0.00 C ATOM 250 O HIS A 22 -10.435 8.700 -2.746 1.00 0.00 O ATOM 251 CB HIS A 22 -7.825 8.681 -3.504 1.00 0.00 C ATOM 252 CG HIS A 22 -7.953 8.382 -4.966 1.00 0.00 C ATOM 253 ND1 HIS A 22 -6.901 7.931 -5.736 1.00 0.00 N ATOM 254 CD2 HIS A 22 -9.016 8.470 -5.798 1.00 0.00 C ATOM 255 CE1 HIS A 22 -7.312 7.756 -6.979 1.00 0.00 C ATOM 256 NE2 HIS A 22 -8.592 8.076 -7.043 1.00 0.00 N ATOM 0 H HIS A 22 -7.171 5.812 -2.735 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.854 7.638 -1.627 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.379 9.592 -3.278 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -6.778 8.878 -3.272 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -5.954 7.760 -5.398 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.013 8.790 -5.532 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.705 7.410 -7.803 1.00 0.00 H new ATOM 380 N PHE A 30 -4.661 -2.201 5.609 1.00 0.00 N ATOM 381 CA PHE A 30 -4.139 -1.752 4.324 1.00 0.00 C ATOM 382 C PHE A 30 -2.615 -1.675 4.352 1.00 0.00 C ATOM 383 O PHE A 30 -2.018 -1.344 5.376 1.00 0.00 O ATOM 384 CB PHE A 30 -4.723 -0.384 3.962 1.00 0.00 C ATOM 385 CG PHE A 30 -4.126 0.749 4.746 1.00 0.00 C ATOM 386 CD1 PHE A 30 -2.864 1.232 4.439 1.00 0.00 C ATOM 387 CD2 PHE A 30 -4.826 1.332 5.790 1.00 0.00 C ATOM 388 CE1 PHE A 30 -2.312 2.275 5.158 1.00 0.00 C ATOM 389 CE2 PHE A 30 -4.279 2.375 6.512 1.00 0.00 C ATOM 390 CZ PHE A 30 -3.020 2.847 6.196 1.00 0.00 C ATOM 0 HA PHE A 30 -4.435 -2.478 3.567 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -4.567 -0.201 2.899 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.800 -0.402 4.128 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.305 0.788 3.628 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.811 0.967 6.042 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.328 2.642 4.908 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.835 2.821 7.323 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.590 3.662 6.760 1.00 0.00 H new ATOM 400 N VAL A 31 -1.992 -1.984 3.219 1.00 0.00 N ATOM 401 CA VAL A 31 -0.539 -1.950 3.112 1.00 0.00 C ATOM 402 C VAL A 31 -0.024 -0.516 3.066 1.00 0.00 C ATOM 403 O VAL A 31 -0.359 0.245 2.159 1.00 0.00 O ATOM 404 CB VAL A 31 -0.050 -2.699 1.858 1.00 0.00 C ATOM 405 CG1 VAL A 31 1.470 -2.728 1.811 1.00 0.00 C ATOM 406 CG2 VAL A 31 -0.620 -4.110 1.825 1.00 0.00 C ATOM 0 H VAL A 31 -2.472 -2.261 2.362 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.146 -2.446 3.999 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.406 -2.167 0.976 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.796 -3.261 0.918 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.853 -1.708 1.784 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.852 -3.236 2.697 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.265 -4.625 0.933 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -0.295 -4.654 2.712 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.709 -4.062 1.807 1.00 0.00 H new ATOM 416 N GLN A 32 0.791 -0.154 4.051 1.00 0.00 N ATOM 417 CA GLN A 32 1.352 1.190 4.123 1.00 0.00 C ATOM 418 C GLN A 32 2.867 1.158 3.956 1.00 0.00 C ATOM 419 O GLN A 32 3.535 0.236 4.427 1.00 0.00 O ATOM 420 CB GLN A 32 0.988 1.847 5.456 1.00 0.00 C ATOM 421 CG GLN A 32 0.904 3.363 5.384 1.00 0.00 C ATOM 422 CD GLN A 32 2.226 4.036 5.697 1.00 0.00 C ATOM 423 OE1 GLN A 32 2.920 3.659 6.642 1.00 0.00 O ATOM 424 NE2 GLN A 32 2.584 5.038 4.902 1.00 0.00 N ATOM 0 H GLN A 32 1.078 -0.772 4.810 1.00 0.00 H new ATOM 0 HA GLN A 32 0.928 1.777 3.308 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.030 1.454 5.796 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.730 1.568 6.204 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.578 3.658 4.387 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.147 3.715 6.084 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.979 5.318 4.130 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.464 5.528 5.063 1.00 0.00 H new ATOM 433 N CYS A 33 3.405 2.168 3.281 1.00 0.00 N ATOM 434 CA CYS A 33 4.842 2.256 3.050 1.00 0.00 C ATOM 435 C CYS A 33 5.583 2.573 4.346 1.00 0.00 C ATOM 436 O CYS A 33 5.281 3.543 5.042 1.00 0.00 O ATOM 437 CB CYS A 33 5.147 3.326 2.001 1.00 0.00 C ATOM 438 SG CYS A 33 6.583 2.947 0.947 1.00 0.00 S ATOM 0 H CYS A 33 2.867 2.938 2.884 1.00 0.00 H new ATOM 0 HA CYS A 33 5.185 1.289 2.683 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.270 3.459 1.367 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.322 4.276 2.507 1.00 0.00 H new ATOM 0 HG CYS A 33 6.747 1.659 0.884 1.00 0.00 H new ATOM 443 N PRO A 34 6.577 1.736 4.679 1.00 0.00 N ATOM 444 CA PRO A 34 7.382 1.907 5.892 1.00 0.00 C ATOM 445 C PRO A 34 8.300 3.122 5.813 1.00 0.00 C ATOM 446 O PRO A 34 8.705 3.673 6.836 1.00 0.00 O ATOM 447 CB PRO A 34 8.205 0.618 5.956 1.00 0.00 C ATOM 448 CG PRO A 34 8.286 0.150 4.544 1.00 0.00 C ATOM 449 CD PRO A 34 6.991 0.559 3.897 1.00 0.00 C ATOM 0 HA PRO A 34 6.762 2.077 6.772 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.197 0.802 6.370 1.00 0.00 H new ATOM 0 HB3 PRO A 34 7.727 -0.126 6.593 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.137 0.599 4.032 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.421 -0.931 4.498 1.00 0.00 H new ATOM 0 HD2 PRO A 34 7.128 0.804 2.844 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.248 -0.237 3.945 1.00 0.00 H new ATOM 457 N SER A 35 8.624 3.534 4.591 1.00 0.00 N ATOM 458 CA SER A 35 9.497 4.682 4.378 1.00 0.00 C ATOM 459 C SER A 35 8.683 5.931 4.054 1.00 0.00 C ATOM 460 O SER A 35 9.089 7.050 4.369 1.00 0.00 O ATOM 461 CB SER A 35 10.485 4.395 3.246 1.00 0.00 C ATOM 462 OG SER A 35 9.940 4.756 1.989 1.00 0.00 O ATOM 0 H SER A 35 8.295 3.090 3.734 1.00 0.00 H new ATOM 0 HA SER A 35 10.052 4.861 5.299 1.00 0.00 H new ATOM 0 HB2 SER A 35 11.409 4.947 3.417 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.742 3.336 3.244 1.00 0.00 H new ATOM 0 HG SER A 35 10.635 5.175 1.439 1.00 0.00 H new ATOM 468 N VAL A 36 7.531 5.731 3.422 1.00 0.00 N ATOM 469 CA VAL A 36 6.658 6.839 3.055 1.00 0.00 C ATOM 470 C VAL A 36 5.353 6.794 3.841 1.00 0.00 C ATOM 471 O VAL A 36 4.564 5.855 3.731 1.00 0.00 O ATOM 472 CB VAL A 36 6.338 6.827 1.549 1.00 0.00 C ATOM 473 CG1 VAL A 36 5.549 8.068 1.160 1.00 0.00 C ATOM 474 CG2 VAL A 36 7.618 6.721 0.733 1.00 0.00 C ATOM 0 H VAL A 36 7.181 4.811 3.153 1.00 0.00 H new ATOM 0 HA VAL A 36 7.193 7.757 3.297 1.00 0.00 H new ATOM 0 HB VAL A 36 5.723 5.953 1.333 1.00 0.00 H new ATOM 0 HG11 VAL A 36 5.332 8.041 0.092 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.614 8.095 1.719 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.135 8.958 1.389 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.373 6.714 -0.329 1.00 0.00 H new ATOM 0 HG22 VAL A 36 8.260 7.574 0.951 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.139 5.799 0.991 1.00 0.00 H new ATOM 484 N PRO A 37 5.116 7.834 4.656 1.00 0.00 N ATOM 485 CA PRO A 37 3.906 7.937 5.476 1.00 0.00 C ATOM 486 C PRO A 37 2.657 8.184 4.638 1.00 0.00 C ATOM 487 O PRO A 37 1.602 7.603 4.893 1.00 0.00 O ATOM 488 CB PRO A 37 4.191 9.141 6.379 1.00 0.00 C ATOM 489 CG PRO A 37 5.171 9.963 5.615 1.00 0.00 C ATOM 490 CD PRO A 37 6.012 8.988 4.838 1.00 0.00 C ATOM 0 HA PRO A 37 3.704 7.015 6.022 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.281 9.703 6.589 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.600 8.828 7.339 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.661 10.658 4.947 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.787 10.561 6.287 1.00 0.00 H new ATOM 0 HD2 PRO A 37 6.330 9.404 3.882 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.915 8.713 5.383 1.00 0.00 H new ATOM 498 N SER A 38 2.783 9.049 3.637 1.00 0.00 N ATOM 499 CA SER A 38 1.662 9.375 2.763 1.00 0.00 C ATOM 500 C SER A 38 1.193 8.141 1.997 1.00 0.00 C ATOM 501 O SER A 38 -0.005 7.870 1.908 1.00 0.00 O ATOM 502 CB SER A 38 2.059 10.479 1.780 1.00 0.00 C ATOM 503 OG SER A 38 3.100 10.047 0.921 1.00 0.00 O ATOM 0 H SER A 38 3.650 9.537 3.411 1.00 0.00 H new ATOM 0 HA SER A 38 0.840 9.730 3.385 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.192 10.772 1.187 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.381 11.362 2.331 1.00 0.00 H new ATOM 0 HG SER A 38 3.334 10.770 0.302 1.00 0.00 H new ATOM 509 N HIS A 39 2.146 7.396 1.447 1.00 0.00 N ATOM 510 CA HIS A 39 1.832 6.190 0.689 1.00 0.00 C ATOM 511 C HIS A 39 0.861 5.302 1.460 1.00 0.00 C ATOM 512 O HIS A 39 1.057 5.031 2.645 1.00 0.00 O ATOM 513 CB HIS A 39 3.111 5.414 0.373 1.00 0.00 C ATOM 514 CG HIS A 39 3.808 5.887 -0.865 1.00 0.00 C ATOM 515 ND1 HIS A 39 4.934 5.275 -1.376 1.00 0.00 N ATOM 516 CD2 HIS A 39 3.532 6.919 -1.697 1.00 0.00 C ATOM 517 CE1 HIS A 39 5.321 5.911 -2.467 1.00 0.00 C ATOM 518 NE2 HIS A 39 4.487 6.912 -2.684 1.00 0.00 N ATOM 0 H HIS A 39 3.142 7.606 1.512 1.00 0.00 H new ATOM 0 HA HIS A 39 1.358 6.490 -0.246 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.794 5.496 1.218 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.867 4.358 0.262 1.00 0.00 H new ATOM 0 HD1 HIS A 39 5.395 4.459 -0.974 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.714 7.617 -1.602 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.174 5.656 -3.078 1.00 0.00 H new ATOM 526 N LYS A 40 -0.188 4.851 0.781 1.00 0.00 N ATOM 527 CA LYS A 40 -1.190 3.992 1.401 1.00 0.00 C ATOM 528 C LYS A 40 -1.862 3.101 0.361 1.00 0.00 C ATOM 529 O LYS A 40 -2.688 3.563 -0.426 1.00 0.00 O ATOM 530 CB LYS A 40 -2.243 4.839 2.119 1.00 0.00 C ATOM 531 CG LYS A 40 -1.799 5.331 3.485 1.00 0.00 C ATOM 532 CD LYS A 40 -2.808 6.296 4.086 1.00 0.00 C ATOM 533 CE LYS A 40 -2.505 7.734 3.695 1.00 0.00 C ATOM 534 NZ LYS A 40 -2.716 7.970 2.240 1.00 0.00 N ATOM 0 H LYS A 40 -0.367 5.066 -0.200 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.687 3.355 2.128 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.493 5.698 1.496 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.154 4.252 2.232 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.665 4.480 4.153 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.830 5.823 3.398 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.811 6.030 3.752 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.799 6.204 5.172 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.142 8.408 4.268 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.474 7.971 3.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.901 8.980 2.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.865 7.684 1.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.529 7.411 1.912 1.00 0.00 H new ATOM 548 N PHE A 41 -1.503 1.822 0.363 1.00 0.00 N ATOM 549 CA PHE A 41 -2.071 0.866 -0.580 1.00 0.00 C ATOM 550 C PHE A 41 -2.783 -0.266 0.155 1.00 0.00 C ATOM 551 O PHE A 41 -2.202 -0.921 1.021 1.00 0.00 O ATOM 552 CB PHE A 41 -0.976 0.294 -1.482 1.00 0.00 C ATOM 553 CG PHE A 41 0.164 1.244 -1.717 1.00 0.00 C ATOM 554 CD1 PHE A 41 1.234 1.294 -0.838 1.00 0.00 C ATOM 555 CD2 PHE A 41 0.165 2.087 -2.817 1.00 0.00 C ATOM 556 CE1 PHE A 41 2.284 2.167 -1.051 1.00 0.00 C ATOM 557 CE2 PHE A 41 1.213 2.961 -3.035 1.00 0.00 C ATOM 558 CZ PHE A 41 2.273 3.002 -2.151 1.00 0.00 C ATOM 0 H PHE A 41 -0.821 1.423 1.008 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.801 1.392 -1.196 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.589 -0.622 -1.035 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -1.414 0.020 -2.442 1.00 0.00 H new ATOM 0 HD1 PHE A 41 1.248 0.643 0.024 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -0.662 2.061 -3.511 1.00 0.00 H new ATOM 0 HE1 PHE A 41 3.112 2.196 -0.358 1.00 0.00 H new ATOM 0 HE2 PHE A 41 1.203 3.612 -3.897 1.00 0.00 H new ATOM 0 HZ PHE A 41 3.092 3.686 -2.319 1.00 0.00 H new ATOM 568 N CYS A 42 -4.045 -0.490 -0.196 1.00 0.00 N ATOM 569 CA CYS A 42 -4.838 -1.541 0.429 1.00 0.00 C ATOM 570 C CYS A 42 -4.517 -2.902 -0.182 1.00 0.00 C ATOM 571 O CYS A 42 -3.605 -3.028 -1.000 1.00 0.00 O ATOM 572 CB CYS A 42 -6.331 -1.241 0.279 1.00 0.00 C ATOM 573 SG CYS A 42 -6.816 -0.709 -1.395 1.00 0.00 S ATOM 0 H CYS A 42 -4.540 0.043 -0.911 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.585 -1.570 1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.899 -2.133 0.544 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -6.608 -0.463 0.991 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.752 -0.539 -2.122 1.00 0.00 H new ATOM 578 N PHE A 43 -5.274 -3.918 0.219 1.00 0.00 N ATOM 579 CA PHE A 43 -5.070 -5.270 -0.289 1.00 0.00 C ATOM 580 C PHE A 43 -5.215 -5.308 -1.808 1.00 0.00 C ATOM 581 O PHE A 43 -4.334 -5.777 -2.529 1.00 0.00 O ATOM 582 CB PHE A 43 -6.069 -6.234 0.354 1.00 0.00 C ATOM 583 CG PHE A 43 -5.576 -6.841 1.636 1.00 0.00 C ATOM 584 CD1 PHE A 43 -4.772 -6.112 2.499 1.00 0.00 C ATOM 585 CD2 PHE A 43 -5.916 -8.139 1.980 1.00 0.00 C ATOM 586 CE1 PHE A 43 -4.316 -6.668 3.679 1.00 0.00 C ATOM 587 CE2 PHE A 43 -5.464 -8.700 3.160 1.00 0.00 C ATOM 588 CZ PHE A 43 -4.664 -7.964 4.010 1.00 0.00 C ATOM 0 H PHE A 43 -6.034 -3.831 0.894 1.00 0.00 H new ATOM 0 HA PHE A 43 -4.058 -5.580 -0.031 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -7.001 -5.703 0.548 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -6.298 -7.032 -0.352 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.499 -5.098 2.246 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.542 -8.720 1.318 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.688 -6.091 4.342 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.737 -9.713 3.416 1.00 0.00 H new ATOM 0 HZ PHE A 43 -4.310 -8.400 4.933 1.00 0.00 H new ATOM 598 N PRO A 44 -6.353 -4.802 -2.306 1.00 0.00 N ATOM 599 CA PRO A 44 -6.641 -4.766 -3.743 1.00 0.00 C ATOM 600 C PRO A 44 -5.757 -3.770 -4.487 1.00 0.00 C ATOM 601 O PRO A 44 -6.093 -3.327 -5.585 1.00 0.00 O ATOM 602 CB PRO A 44 -8.106 -4.328 -3.800 1.00 0.00 C ATOM 603 CG PRO A 44 -8.325 -3.573 -2.535 1.00 0.00 C ATOM 604 CD PRO A 44 -7.446 -4.226 -1.505 1.00 0.00 C ATOM 0 HA PRO A 44 -6.450 -5.727 -4.221 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -8.299 -3.703 -4.672 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -8.774 -5.187 -3.869 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -8.066 -2.521 -2.659 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -9.372 -3.610 -2.235 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -7.074 -3.504 -0.778 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -7.983 -4.993 -0.947 1.00 0.00 H new ATOM 612 N CYS A 45 -4.627 -3.422 -3.881 1.00 0.00 N ATOM 613 CA CYS A 45 -3.694 -2.478 -4.485 1.00 0.00 C ATOM 614 C CYS A 45 -2.286 -3.064 -4.539 1.00 0.00 C ATOM 615 O CYS A 45 -1.567 -2.888 -5.523 1.00 0.00 O ATOM 616 CB CYS A 45 -3.683 -1.166 -3.699 1.00 0.00 C ATOM 617 SG CYS A 45 -4.852 0.084 -4.322 1.00 0.00 S ATOM 0 H CYS A 45 -4.335 -3.780 -2.972 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.025 -2.280 -5.504 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.916 -1.378 -2.656 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.676 -0.750 -3.722 1.00 0.00 H new ATOM 0 HG CYS A 45 -5.004 1.019 -3.431 1.00 0.00 H new ATOM 622 N SER A 46 -1.900 -3.761 -3.476 1.00 0.00 N ATOM 623 CA SER A 46 -0.577 -4.370 -3.400 1.00 0.00 C ATOM 624 C SER A 46 -0.486 -5.588 -4.315 1.00 0.00 C ATOM 625 O SER A 46 0.532 -5.811 -4.970 1.00 0.00 O ATOM 626 CB SER A 46 -0.261 -4.776 -1.959 1.00 0.00 C ATOM 627 OG SER A 46 0.379 -3.721 -1.261 1.00 0.00 O ATOM 0 H SER A 46 -2.484 -3.918 -2.655 1.00 0.00 H new ATOM 0 HA SER A 46 0.155 -3.633 -3.731 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.182 -5.050 -1.445 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.379 -5.658 -1.958 1.00 0.00 H new ATOM 0 HG SER A 46 -0.261 -2.996 -1.106 1.00 0.00 H new ATOM 633 N ARG A 47 -1.558 -6.372 -4.353 1.00 0.00 N ATOM 634 CA ARG A 47 -1.600 -7.569 -5.186 1.00 0.00 C ATOM 635 C ARG A 47 -1.268 -7.233 -6.636 1.00 0.00 C ATOM 636 O ARG A 47 -0.285 -7.727 -7.187 1.00 0.00 O ATOM 637 CB ARG A 47 -2.981 -8.223 -5.106 1.00 0.00 C ATOM 638 CG ARG A 47 -3.439 -8.508 -3.685 1.00 0.00 C ATOM 639 CD ARG A 47 -4.929 -8.805 -3.629 1.00 0.00 C ATOM 640 NE ARG A 47 -5.276 -10.010 -4.378 1.00 0.00 N ATOM 641 CZ ARG A 47 -6.497 -10.268 -4.832 1.00 0.00 C ATOM 642 NH1 ARG A 47 -7.483 -9.408 -4.616 1.00 0.00 N ATOM 643 NH2 ARG A 47 -6.734 -11.386 -5.505 1.00 0.00 N ATOM 0 H ARG A 47 -2.409 -6.201 -3.817 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.852 -8.268 -4.813 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.710 -7.573 -5.590 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -2.964 -9.157 -5.667 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -2.883 -9.356 -3.285 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.214 -7.651 -3.050 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.236 -8.923 -2.590 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.483 -7.957 -4.031 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.540 -10.691 -4.563 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.304 -8.546 -4.100 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -8.420 -9.608 -4.966 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -5.978 -12.049 -5.675 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -7.672 -11.583 -5.853 1.00 0.00 H new ATOM 657 N GLU A 48 -2.094 -6.390 -7.248 1.00 0.00 N ATOM 658 CA GLU A 48 -1.887 -5.991 -8.635 1.00 0.00 C ATOM 659 C GLU A 48 -0.410 -5.720 -8.909 1.00 0.00 C ATOM 660 O GLU A 48 0.056 -5.848 -10.041 1.00 0.00 O ATOM 661 CB GLU A 48 -2.714 -4.744 -8.959 1.00 0.00 C ATOM 662 CG GLU A 48 -4.209 -5.006 -9.022 1.00 0.00 C ATOM 663 CD GLU A 48 -4.924 -4.075 -9.982 1.00 0.00 C ATOM 664 OE1 GLU A 48 -4.836 -4.304 -11.207 1.00 0.00 O ATOM 665 OE2 GLU A 48 -5.571 -3.117 -9.510 1.00 0.00 O ATOM 0 H GLU A 48 -2.912 -5.971 -6.806 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.213 -6.811 -9.275 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.518 -3.982 -8.204 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.384 -4.338 -9.915 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.381 -6.038 -9.327 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.636 -4.893 -8.026 1.00 0.00 H new ATOM 672 N SER A 49 0.320 -5.344 -7.864 1.00 0.00 N ATOM 673 CA SER A 49 1.743 -5.051 -7.992 1.00 0.00 C ATOM 674 C SER A 49 2.574 -6.324 -7.858 1.00 0.00 C ATOM 675 O SER A 49 3.617 -6.466 -8.498 1.00 0.00 O ATOM 676 CB SER A 49 2.172 -4.035 -6.932 1.00 0.00 C ATOM 677 OG SER A 49 1.904 -2.710 -7.358 1.00 0.00 O ATOM 0 H SER A 49 -0.050 -5.235 -6.920 1.00 0.00 H new ATOM 0 HA SER A 49 1.915 -4.628 -8.982 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.645 -4.234 -5.999 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.237 -4.146 -6.727 1.00 0.00 H new ATOM 0 HG SER A 49 1.075 -2.394 -6.942 1.00 0.00 H new ATOM 683 N ILE A 50 2.104 -7.245 -7.024 1.00 0.00 N ATOM 684 CA ILE A 50 2.803 -8.506 -6.807 1.00 0.00 C ATOM 685 C ILE A 50 2.817 -9.351 -8.076 1.00 0.00 C ATOM 686 O ILE A 50 3.799 -10.033 -8.371 1.00 0.00 O ATOM 687 CB ILE A 50 2.157 -9.318 -5.669 1.00 0.00 C ATOM 688 CG1 ILE A 50 2.202 -8.528 -4.360 1.00 0.00 C ATOM 689 CG2 ILE A 50 2.861 -10.658 -5.510 1.00 0.00 C ATOM 690 CD1 ILE A 50 1.434 -9.182 -3.233 1.00 0.00 C ATOM 0 H ILE A 50 1.243 -7.142 -6.488 1.00 0.00 H new ATOM 0 HA ILE A 50 3.827 -8.257 -6.528 1.00 0.00 H new ATOM 0 HB ILE A 50 1.113 -9.505 -5.922 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.241 -8.403 -4.056 1.00 0.00 H new ATOM 0 HG13 ILE A 50 1.798 -7.530 -4.533 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.394 -11.221 -4.702 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.782 -11.223 -6.439 1.00 0.00 H new ATOM 0 HG23 ILE A 50 3.912 -10.491 -5.275 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.510 -8.567 -2.336 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.386 -9.283 -3.517 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.852 -10.169 -3.032 1.00 0.00 H new ATOM 702 N LYS A 51 1.721 -9.301 -8.826 1.00 0.00 N ATOM 703 CA LYS A 51 1.607 -10.060 -10.066 1.00 0.00 C ATOM 704 C LYS A 51 2.367 -9.373 -11.196 1.00 0.00 C ATOM 705 O LYS A 51 3.085 -10.021 -11.957 1.00 0.00 O ATOM 706 CB LYS A 51 0.136 -10.225 -10.454 1.00 0.00 C ATOM 707 CG LYS A 51 -0.747 -10.686 -9.307 1.00 0.00 C ATOM 708 CD LYS A 51 -2.081 -11.215 -9.808 1.00 0.00 C ATOM 709 CE LYS A 51 -3.185 -11.001 -8.785 1.00 0.00 C ATOM 710 NZ LYS A 51 -3.866 -9.690 -8.970 1.00 0.00 N ATOM 0 H LYS A 51 0.899 -8.743 -8.597 1.00 0.00 H new ATOM 0 HA LYS A 51 2.046 -11.044 -9.902 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -0.240 -9.274 -10.832 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.062 -10.944 -11.270 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -0.235 -11.465 -8.742 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -0.918 -9.856 -8.622 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.345 -10.715 -10.740 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.991 -12.278 -10.031 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -3.917 -11.805 -8.867 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -2.765 -11.053 -7.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -4.612 -9.582 -8.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.173 -8.921 -8.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -4.289 -9.650 -9.919 1.00 0.00 H new ATOM 724 N ALA A 52 2.206 -8.058 -11.298 1.00 0.00 N ATOM 725 CA ALA A 52 2.880 -7.283 -12.332 1.00 0.00 C ATOM 726 C ALA A 52 4.395 -7.353 -12.171 1.00 0.00 C ATOM 727 O ALA A 52 5.116 -7.651 -13.122 1.00 0.00 O ATOM 728 CB ALA A 52 2.410 -5.837 -12.299 1.00 0.00 C ATOM 0 H ALA A 52 1.614 -7.507 -10.677 1.00 0.00 H new ATOM 0 HA ALA A 52 2.623 -7.714 -13.300 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.922 -5.270 -13.077 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.334 -5.800 -12.471 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.636 -5.403 -11.325 1.00 0.00 H new ATOM 734 N GLN A 53 4.870 -7.075 -10.961 1.00 0.00 N ATOM 735 CA GLN A 53 6.300 -7.105 -10.676 1.00 0.00 C ATOM 736 C GLN A 53 6.811 -8.540 -10.609 1.00 0.00 C ATOM 737 O GLN A 53 7.615 -8.963 -11.438 1.00 0.00 O ATOM 738 CB GLN A 53 6.595 -6.383 -9.360 1.00 0.00 C ATOM 739 CG GLN A 53 6.595 -4.868 -9.484 1.00 0.00 C ATOM 740 CD GLN A 53 6.532 -4.173 -8.139 1.00 0.00 C ATOM 741 OE1 GLN A 53 7.530 -3.634 -7.658 1.00 0.00 O ATOM 742 NE2 GLN A 53 5.356 -4.180 -7.523 1.00 0.00 N ATOM 0 H GLN A 53 4.286 -6.827 -10.163 1.00 0.00 H new ATOM 0 HA GLN A 53 6.818 -6.592 -11.487 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.853 -6.679 -8.619 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.566 -6.709 -8.986 1.00 0.00 H new ATOM 0 HG2 GLN A 53 7.495 -4.550 -10.011 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.744 -4.557 -10.090 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.555 -4.638 -7.958 1.00 0.00 H new ATOM 0 HE22 GLN A 53 5.253 -3.727 -6.615 1.00 0.00 H new ATOM 751 N GLY A 54 6.339 -9.285 -9.613 1.00 0.00 N ATOM 752 CA GLY A 54 6.760 -10.665 -9.456 1.00 0.00 C ATOM 753 C GLY A 54 6.434 -11.217 -8.082 1.00 0.00 C ATOM 754 O GLY A 54 7.086 -10.874 -7.097 1.00 0.00 O ATOM 0 H GLY A 54 5.673 -8.957 -8.913 1.00 0.00 H new ATOM 0 HA2 GLY A 54 6.275 -11.278 -10.215 1.00 0.00 H new ATOM 0 HA3 GLY A 54 7.834 -10.736 -9.627 1.00 0.00 H new ATOM 758 N ALA A 55 5.421 -12.075 -8.016 1.00 0.00 N ATOM 759 CA ALA A 55 5.009 -12.676 -6.754 1.00 0.00 C ATOM 760 C ALA A 55 6.087 -13.610 -6.213 1.00 0.00 C ATOM 761 O ALA A 55 6.375 -13.616 -5.016 1.00 0.00 O ATOM 762 CB ALA A 55 3.697 -13.426 -6.929 1.00 0.00 C ATOM 0 H ALA A 55 4.870 -12.369 -8.823 1.00 0.00 H new ATOM 0 HA ALA A 55 4.862 -11.875 -6.030 1.00 0.00 H new ATOM 0 HB1 ALA A 55 3.402 -13.870 -5.978 1.00 0.00 H new ATOM 0 HB2 ALA A 55 2.924 -12.734 -7.262 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.824 -14.213 -7.672 1.00 0.00 H new ATOM 768 N THR A 56 6.680 -14.399 -7.103 1.00 0.00 N ATOM 769 CA THR A 56 7.724 -15.339 -6.716 1.00 0.00 C ATOM 770 C THR A 56 9.007 -14.609 -6.337 1.00 0.00 C ATOM 771 O THR A 56 9.715 -15.015 -5.415 1.00 0.00 O ATOM 772 CB THR A 56 8.030 -16.338 -7.848 1.00 0.00 C ATOM 773 OG1 THR A 56 6.828 -17.000 -8.255 1.00 0.00 O ATOM 774 CG2 THR A 56 9.056 -17.367 -7.399 1.00 0.00 C ATOM 0 H THR A 56 6.455 -14.406 -8.098 1.00 0.00 H new ATOM 0 HA THR A 56 7.351 -15.887 -5.850 1.00 0.00 H new ATOM 0 HB THR A 56 8.441 -15.783 -8.691 1.00 0.00 H new ATOM 0 HG1 THR A 56 7.031 -17.632 -8.976 1.00 0.00 H new ATOM 0 HG21 THR A 56 9.256 -18.061 -8.215 1.00 0.00 H new ATOM 0 HG22 THR A 56 9.980 -16.861 -7.118 1.00 0.00 H new ATOM 0 HG23 THR A 56 8.669 -17.917 -6.541 1.00 0.00 H new ATOM 782 N GLY A 57 9.302 -13.529 -7.053 1.00 0.00 N ATOM 783 CA GLY A 57 10.501 -12.759 -6.776 1.00 0.00 C ATOM 784 C GLY A 57 10.240 -11.599 -5.835 1.00 0.00 C ATOM 785 O GLY A 57 9.388 -11.688 -4.952 1.00 0.00 O ATOM 0 H GLY A 57 8.732 -13.173 -7.820 1.00 0.00 H new ATOM 0 HA2 GLY A 57 11.257 -13.413 -6.341 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.909 -12.379 -7.712 1.00 0.00 H new ATOM 789 N GLU A 58 10.977 -10.509 -6.024 1.00 0.00 N ATOM 790 CA GLU A 58 10.822 -9.328 -5.183 1.00 0.00 C ATOM 791 C GLU A 58 9.722 -8.418 -5.720 1.00 0.00 C ATOM 792 O GLU A 58 9.419 -8.429 -6.913 1.00 0.00 O ATOM 793 CB GLU A 58 12.142 -8.557 -5.100 1.00 0.00 C ATOM 794 CG GLU A 58 12.665 -8.100 -6.451 1.00 0.00 C ATOM 795 CD GLU A 58 14.179 -8.034 -6.498 1.00 0.00 C ATOM 796 OE1 GLU A 58 14.808 -9.062 -6.825 1.00 0.00 O ATOM 797 OE2 GLU A 58 14.735 -6.954 -6.207 1.00 0.00 O ATOM 0 H GLU A 58 11.687 -10.419 -6.751 1.00 0.00 H new ATOM 0 HA GLU A 58 10.539 -9.660 -4.184 1.00 0.00 H new ATOM 0 HB2 GLU A 58 12.005 -7.686 -4.459 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.892 -9.188 -4.624 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.311 -8.782 -7.223 1.00 0.00 H new ATOM 0 HG3 GLU A 58 12.255 -7.117 -6.682 1.00 0.00 H new ATOM 804 N VAL A 59 9.126 -7.631 -4.829 1.00 0.00 N ATOM 805 CA VAL A 59 8.059 -6.714 -5.212 1.00 0.00 C ATOM 806 C VAL A 59 8.271 -5.336 -4.596 1.00 0.00 C ATOM 807 O VAL A 59 8.066 -5.142 -3.397 1.00 0.00 O ATOM 808 CB VAL A 59 6.679 -7.249 -4.785 1.00 0.00 C ATOM 809 CG1 VAL A 59 5.591 -6.233 -5.101 1.00 0.00 C ATOM 810 CG2 VAL A 59 6.390 -8.580 -5.462 1.00 0.00 C ATOM 0 H VAL A 59 9.364 -7.610 -3.837 1.00 0.00 H new ATOM 0 HA VAL A 59 8.088 -6.631 -6.298 1.00 0.00 H new ATOM 0 HB VAL A 59 6.690 -7.411 -3.707 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.623 -6.628 -4.792 1.00 0.00 H new ATOM 0 HG12 VAL A 59 5.792 -5.306 -4.564 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.577 -6.036 -6.173 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.411 -8.943 -5.148 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.398 -8.447 -6.544 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.153 -9.305 -5.179 1.00 0.00 H new ATOM 820 N TYR A 60 8.683 -4.381 -5.423 1.00 0.00 N ATOM 821 CA TYR A 60 8.925 -3.021 -4.959 1.00 0.00 C ATOM 822 C TYR A 60 7.611 -2.292 -4.696 1.00 0.00 C ATOM 823 O TYR A 60 6.546 -2.733 -5.130 1.00 0.00 O ATOM 824 CB TYR A 60 9.752 -2.248 -5.988 1.00 0.00 C ATOM 825 CG TYR A 60 11.205 -2.663 -6.032 1.00 0.00 C ATOM 826 CD1 TYR A 60 11.566 -4.005 -6.002 1.00 0.00 C ATOM 827 CD2 TYR A 60 12.218 -1.715 -6.103 1.00 0.00 C ATOM 828 CE1 TYR A 60 12.892 -4.389 -6.041 1.00 0.00 C ATOM 829 CE2 TYR A 60 13.547 -2.090 -6.144 1.00 0.00 C ATOM 830 CZ TYR A 60 13.879 -3.428 -6.113 1.00 0.00 C ATOM 831 OH TYR A 60 15.202 -3.806 -6.152 1.00 0.00 O ATOM 0 H TYR A 60 8.856 -4.524 -6.418 1.00 0.00 H new ATOM 0 HA TYR A 60 9.481 -3.078 -4.023 1.00 0.00 H new ATOM 0 HB2 TYR A 60 9.312 -2.390 -6.975 1.00 0.00 H new ATOM 0 HB3 TYR A 60 9.694 -1.183 -5.763 1.00 0.00 H new ATOM 0 HD1 TYR A 60 10.796 -4.760 -5.947 1.00 0.00 H new ATOM 0 HD2 TYR A 60 11.962 -0.666 -6.127 1.00 0.00 H new ATOM 0 HE1 TYR A 60 13.155 -5.436 -6.015 1.00 0.00 H new ATOM 0 HE2 TYR A 60 14.322 -1.339 -6.200 1.00 0.00 H new ATOM 0 HH TYR A 60 15.263 -4.784 -6.157 1.00 0.00 H new ATOM 841 N CYS A 61 7.694 -1.174 -3.983 1.00 0.00 N ATOM 842 CA CYS A 61 6.512 -0.383 -3.661 1.00 0.00 C ATOM 843 C CYS A 61 5.494 -0.439 -4.796 1.00 0.00 C ATOM 844 O CYS A 61 5.832 -0.317 -5.973 1.00 0.00 O ATOM 845 CB CYS A 61 6.906 1.070 -3.385 1.00 0.00 C ATOM 846 SG CYS A 61 5.569 2.079 -2.668 1.00 0.00 S ATOM 0 H CYS A 61 8.567 -0.795 -3.617 1.00 0.00 H new ATOM 0 HA CYS A 61 6.055 -0.805 -2.766 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.759 1.081 -2.707 1.00 0.00 H new ATOM 0 HB3 CYS A 61 7.234 1.530 -4.317 1.00 0.00 H new ATOM 0 HG CYS A 61 5.891 2.429 -1.458 1.00 0.00 H new ATOM 851 N PRO A 62 4.216 -0.628 -4.435 1.00 0.00 N ATOM 852 CA PRO A 62 3.122 -0.704 -5.408 1.00 0.00 C ATOM 853 C PRO A 62 2.839 0.641 -6.068 1.00 0.00 C ATOM 854 O PRO A 62 1.887 0.779 -6.836 1.00 0.00 O ATOM 855 CB PRO A 62 1.926 -1.146 -4.562 1.00 0.00 C ATOM 856 CG PRO A 62 2.246 -0.686 -3.182 1.00 0.00 C ATOM 857 CD PRO A 62 3.741 -0.782 -3.050 1.00 0.00 C ATOM 0 HA PRO A 62 3.354 -1.381 -6.230 1.00 0.00 H new ATOM 0 HB2 PRO A 62 0.999 -0.700 -4.923 1.00 0.00 H new ATOM 0 HB3 PRO A 62 1.794 -2.227 -4.598 1.00 0.00 H new ATOM 0 HG2 PRO A 62 1.905 0.337 -3.023 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.748 -1.308 -2.438 1.00 0.00 H new ATOM 0 HD2 PRO A 62 4.138 -0.002 -2.400 1.00 0.00 H new ATOM 0 HD3 PRO A 62 4.046 -1.738 -2.624 1.00 0.00 H new ATOM 865 N SER A 63 3.673 1.631 -5.765 1.00 0.00 N ATOM 866 CA SER A 63 3.510 2.967 -6.327 1.00 0.00 C ATOM 867 C SER A 63 4.372 3.141 -7.573 1.00 0.00 C ATOM 868 O SER A 63 4.035 3.910 -8.473 1.00 0.00 O ATOM 869 CB SER A 63 3.875 4.029 -5.287 1.00 0.00 C ATOM 870 OG SER A 63 5.281 4.165 -5.171 1.00 0.00 O ATOM 0 H SER A 63 4.468 1.533 -5.134 1.00 0.00 H new ATOM 0 HA SER A 63 2.465 3.090 -6.610 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.436 4.986 -5.570 1.00 0.00 H new ATOM 0 HB3 SER A 63 3.451 3.757 -4.320 1.00 0.00 H new ATOM 0 HG SER A 63 5.605 3.598 -4.440 1.00 0.00 H new ATOM 876 N GLY A 64 5.489 2.420 -7.618 1.00 0.00 N ATOM 877 CA GLY A 64 6.383 2.508 -8.757 1.00 0.00 C ATOM 878 C GLY A 64 7.474 3.543 -8.560 1.00 0.00 C ATOM 879 O GLY A 64 7.924 4.169 -9.518 1.00 0.00 O ATOM 0 H GLY A 64 5.790 1.777 -6.886 1.00 0.00 H new ATOM 0 HA2 GLY A 64 6.839 1.534 -8.933 1.00 0.00 H new ATOM 0 HA3 GLY A 64 5.807 2.757 -9.648 1.00 0.00 H new ATOM 883 N GLU A 65 7.897 3.724 -7.313 1.00 0.00 N ATOM 884 CA GLU A 65 8.939 4.692 -6.993 1.00 0.00 C ATOM 885 C GLU A 65 10.168 3.998 -6.413 1.00 0.00 C ATOM 886 O GLU A 65 11.233 4.601 -6.284 1.00 0.00 O ATOM 887 CB GLU A 65 8.413 5.733 -6.003 1.00 0.00 C ATOM 888 CG GLU A 65 7.193 6.488 -6.504 1.00 0.00 C ATOM 889 CD GLU A 65 7.481 7.300 -7.752 1.00 0.00 C ATOM 890 OE1 GLU A 65 8.451 8.085 -7.738 1.00 0.00 O ATOM 891 OE2 GLU A 65 6.735 7.149 -8.742 1.00 0.00 O ATOM 0 H GLU A 65 7.534 3.213 -6.508 1.00 0.00 H new ATOM 0 HA GLU A 65 9.229 5.193 -7.917 1.00 0.00 H new ATOM 0 HB2 GLU A 65 8.163 5.236 -5.065 1.00 0.00 H new ATOM 0 HB3 GLU A 65 9.207 6.447 -5.784 1.00 0.00 H new ATOM 0 HG2 GLU A 65 6.392 5.779 -6.713 1.00 0.00 H new ATOM 0 HG3 GLU A 65 6.833 7.152 -5.718 1.00 0.00 H new ATOM 898 N LYS A 66 10.011 2.725 -6.065 1.00 0.00 N ATOM 899 CA LYS A 66 11.106 1.946 -5.499 1.00 0.00 C ATOM 900 C LYS A 66 11.565 2.538 -4.170 1.00 0.00 C ATOM 901 O LYS A 66 12.763 2.682 -3.924 1.00 0.00 O ATOM 902 CB LYS A 66 12.281 1.892 -6.478 1.00 0.00 C ATOM 903 CG LYS A 66 11.892 1.417 -7.868 1.00 0.00 C ATOM 904 CD LYS A 66 12.934 1.808 -8.902 1.00 0.00 C ATOM 905 CE LYS A 66 14.252 1.086 -8.667 1.00 0.00 C ATOM 906 NZ LYS A 66 15.334 1.607 -9.547 1.00 0.00 N ATOM 0 H LYS A 66 9.136 2.211 -6.165 1.00 0.00 H new ATOM 0 HA LYS A 66 10.743 0.934 -5.320 1.00 0.00 H new ATOM 0 HB2 LYS A 66 12.726 2.884 -6.553 1.00 0.00 H new ATOM 0 HB3 LYS A 66 13.047 1.228 -6.077 1.00 0.00 H new ATOM 0 HG2 LYS A 66 11.772 0.334 -7.863 1.00 0.00 H new ATOM 0 HG3 LYS A 66 10.927 1.844 -8.143 1.00 0.00 H new ATOM 0 HD2 LYS A 66 12.563 1.574 -9.900 1.00 0.00 H new ATOM 0 HD3 LYS A 66 13.097 2.885 -8.866 1.00 0.00 H new ATOM 0 HE2 LYS A 66 14.547 1.198 -7.624 1.00 0.00 H new ATOM 0 HE3 LYS A 66 14.119 0.019 -8.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 16.216 1.089 -9.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 15.064 1.477 -10.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 15.479 2.619 -9.357 1.00 0.00 H new ATOM 920 N CYS A 67 10.606 2.879 -3.316 1.00 0.00 N ATOM 921 CA CYS A 67 10.911 3.455 -2.012 1.00 0.00 C ATOM 922 C CYS A 67 11.862 2.554 -1.229 1.00 0.00 C ATOM 923 O CYS A 67 11.555 1.401 -0.926 1.00 0.00 O ATOM 924 CB CYS A 67 9.624 3.674 -1.214 1.00 0.00 C ATOM 925 SG CYS A 67 8.285 4.463 -2.164 1.00 0.00 S ATOM 0 H CYS A 67 9.610 2.766 -3.504 1.00 0.00 H new ATOM 0 HA CYS A 67 11.399 4.417 -2.172 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.272 2.712 -0.841 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.849 4.290 -0.344 1.00 0.00 H new ATOM 0 HG CYS A 67 7.320 3.611 -2.344 1.00 0.00 H new ATOM 930 N PRO A 68 13.044 3.091 -0.893 1.00 0.00 N ATOM 931 CA PRO A 68 14.063 2.354 -0.140 1.00 0.00 C ATOM 932 C PRO A 68 13.651 2.111 1.308 1.00 0.00 C ATOM 933 O PRO A 68 12.954 2.927 1.911 1.00 0.00 O ATOM 934 CB PRO A 68 15.284 3.274 -0.202 1.00 0.00 C ATOM 935 CG PRO A 68 14.721 4.639 -0.397 1.00 0.00 C ATOM 936 CD PRO A 68 13.477 4.460 -1.222 1.00 0.00 C ATOM 0 HA PRO A 68 14.239 1.362 -0.555 1.00 0.00 H new ATOM 0 HB2 PRO A 68 15.871 3.215 0.715 1.00 0.00 H new ATOM 0 HB3 PRO A 68 15.946 2.998 -1.023 1.00 0.00 H new ATOM 0 HG2 PRO A 68 14.490 5.106 0.560 1.00 0.00 H new ATOM 0 HG3 PRO A 68 15.436 5.287 -0.904 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.715 5.195 -0.965 1.00 0.00 H new ATOM 0 HD3 PRO A 68 13.681 4.572 -2.287 1.00 0.00 H new ATOM 944 N LEU A 69 14.087 0.984 1.860 1.00 0.00 N ATOM 945 CA LEU A 69 13.764 0.633 3.239 1.00 0.00 C ATOM 946 C LEU A 69 14.110 1.777 4.187 1.00 0.00 C ATOM 947 O LEU A 69 14.938 2.632 3.870 1.00 0.00 O ATOM 948 CB LEU A 69 14.516 -0.633 3.653 1.00 0.00 C ATOM 949 CG LEU A 69 13.830 -1.959 3.322 1.00 0.00 C ATOM 950 CD1 LEU A 69 14.843 -3.093 3.304 1.00 0.00 C ATOM 951 CD2 LEU A 69 12.719 -2.249 4.320 1.00 0.00 C ATOM 0 H LEU A 69 14.665 0.298 1.374 1.00 0.00 H new ATOM 0 HA LEU A 69 12.692 0.447 3.299 1.00 0.00 H new ATOM 0 HB2 LEU A 69 15.495 -0.623 3.173 1.00 0.00 H new ATOM 0 HB3 LEU A 69 14.688 -0.594 4.729 1.00 0.00 H new ATOM 0 HG LEU A 69 13.387 -1.879 2.329 1.00 0.00 H new ATOM 0 HD11 LEU A 69 14.337 -4.029 3.067 1.00 0.00 H new ATOM 0 HD12 LEU A 69 15.603 -2.890 2.550 1.00 0.00 H new ATOM 0 HD13 LEU A 69 15.316 -3.174 4.283 1.00 0.00 H new ATOM 0 HD21 LEU A 69 12.242 -3.196 4.069 1.00 0.00 H new ATOM 0 HD22 LEU A 69 13.139 -2.309 5.324 1.00 0.00 H new ATOM 0 HD23 LEU A 69 11.979 -1.449 4.283 1.00 0.00 H new ATOM 1041 N TRP A 76 11.647 -2.159 0.303 1.00 0.00 N ATOM 1042 CA TRP A 76 10.953 -3.303 0.883 1.00 0.00 C ATOM 1043 C TRP A 76 10.323 -4.167 -0.204 1.00 0.00 C ATOM 1044 O TRP A 76 9.744 -3.652 -1.160 1.00 0.00 O ATOM 1045 CB TRP A 76 9.878 -2.830 1.863 1.00 0.00 C ATOM 1046 CG TRP A 76 9.061 -1.687 1.342 1.00 0.00 C ATOM 1047 CD1 TRP A 76 9.432 -0.374 1.282 1.00 0.00 C ATOM 1048 CD2 TRP A 76 7.733 -1.755 0.809 1.00 0.00 C ATOM 1049 NE1 TRP A 76 8.416 0.378 0.744 1.00 0.00 N ATOM 1050 CE2 TRP A 76 7.363 -0.446 0.445 1.00 0.00 C ATOM 1051 CE3 TRP A 76 6.823 -2.795 0.603 1.00 0.00 C ATOM 1052 CZ2 TRP A 76 6.121 -0.151 -0.112 1.00 0.00 C ATOM 1053 CZ3 TRP A 76 5.591 -2.501 0.050 1.00 0.00 C ATOM 1054 CH2 TRP A 76 5.249 -1.188 -0.303 1.00 0.00 C ATOM 0 HA TRP A 76 11.685 -3.906 1.420 1.00 0.00 H new ATOM 0 HB2 TRP A 76 9.216 -3.664 2.095 1.00 0.00 H new ATOM 0 HB3 TRP A 76 10.354 -2.531 2.797 1.00 0.00 H new ATOM 0 HD1 TRP A 76 10.384 0.016 1.609 1.00 0.00 H new ATOM 0 HE1 TRP A 76 8.441 1.386 0.592 1.00 0.00 H new ATOM 0 HE3 TRP A 76 7.078 -3.810 0.871 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 5.856 0.860 -0.383 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 4.879 -3.297 -0.113 1.00 0.00 H new ATOM 0 HH2 TRP A 76 4.278 -0.991 -0.734 1.00 0.00 H new ATOM 1065 N ALA A 77 10.441 -5.482 -0.051 1.00 0.00 N ATOM 1066 CA ALA A 77 9.880 -6.416 -1.020 1.00 0.00 C ATOM 1067 C ALA A 77 9.037 -7.483 -0.329 1.00 0.00 C ATOM 1068 O ALA A 77 9.554 -8.297 0.437 1.00 0.00 O ATOM 1069 CB ALA A 77 10.992 -7.064 -1.832 1.00 0.00 C ATOM 0 H ALA A 77 10.919 -5.924 0.734 1.00 0.00 H new ATOM 0 HA ALA A 77 9.231 -5.857 -1.694 1.00 0.00 H new ATOM 0 HB1 ALA A 77 10.559 -7.759 -2.552 1.00 0.00 H new ATOM 0 HB2 ALA A 77 11.551 -6.294 -2.363 1.00 0.00 H new ATOM 0 HB3 ALA A 77 11.663 -7.604 -1.164 1.00 0.00 H new ATOM 1075 N PHE A 78 7.737 -7.473 -0.604 1.00 0.00 N ATOM 1076 CA PHE A 78 6.822 -8.439 -0.008 1.00 0.00 C ATOM 1077 C PHE A 78 7.476 -9.814 0.100 1.00 0.00 C ATOM 1078 O PHE A 78 8.311 -10.181 -0.726 1.00 0.00 O ATOM 1079 CB PHE A 78 5.539 -8.536 -0.835 1.00 0.00 C ATOM 1080 CG PHE A 78 4.710 -7.284 -0.805 1.00 0.00 C ATOM 1081 CD1 PHE A 78 4.135 -6.846 0.377 1.00 0.00 C ATOM 1082 CD2 PHE A 78 4.507 -6.543 -1.958 1.00 0.00 C ATOM 1083 CE1 PHE A 78 3.371 -5.695 0.408 1.00 0.00 C ATOM 1084 CE2 PHE A 78 3.745 -5.390 -1.934 1.00 0.00 C ATOM 1085 CZ PHE A 78 3.177 -4.965 -0.749 1.00 0.00 C ATOM 0 H PHE A 78 7.293 -6.806 -1.236 1.00 0.00 H new ATOM 0 HA PHE A 78 6.574 -8.094 0.996 1.00 0.00 H new ATOM 0 HB2 PHE A 78 5.799 -8.765 -1.868 1.00 0.00 H new ATOM 0 HB3 PHE A 78 4.940 -9.368 -0.465 1.00 0.00 H new ATOM 0 HD1 PHE A 78 4.286 -7.411 1.285 1.00 0.00 H new ATOM 0 HD2 PHE A 78 4.950 -6.870 -2.887 1.00 0.00 H new ATOM 0 HE1 PHE A 78 2.926 -5.366 1.336 1.00 0.00 H new ATOM 0 HE2 PHE A 78 3.594 -4.822 -2.840 1.00 0.00 H new ATOM 0 HZ PHE A 78 2.582 -4.064 -0.727 1.00 0.00 H new ATOM 1095 N MET A 79 7.090 -10.567 1.124 1.00 0.00 N ATOM 1096 CA MET A 79 7.639 -11.901 1.340 1.00 0.00 C ATOM 1097 C MET A 79 6.536 -12.955 1.303 1.00 0.00 C ATOM 1098 O MET A 79 5.367 -12.650 1.536 1.00 0.00 O ATOM 1099 CB MET A 79 8.374 -11.963 2.680 1.00 0.00 C ATOM 1100 CG MET A 79 7.453 -11.857 3.884 1.00 0.00 C ATOM 1101 SD MET A 79 8.177 -12.565 5.376 1.00 0.00 S ATOM 1102 CE MET A 79 7.872 -11.252 6.556 1.00 0.00 C ATOM 0 H MET A 79 6.400 -10.277 1.817 1.00 0.00 H new ATOM 0 HA MET A 79 8.345 -12.110 0.537 1.00 0.00 H new ATOM 0 HB2 MET A 79 8.928 -12.900 2.738 1.00 0.00 H new ATOM 0 HB3 MET A 79 9.106 -11.157 2.721 1.00 0.00 H new ATOM 0 HG2 MET A 79 7.214 -10.809 4.063 1.00 0.00 H new ATOM 0 HG3 MET A 79 6.514 -12.365 3.664 1.00 0.00 H new ATOM 0 HE1 MET A 79 8.264 -11.541 7.531 1.00 0.00 H new ATOM 0 HE2 MET A 79 8.367 -10.340 6.222 1.00 0.00 H new ATOM 0 HE3 MET A 79 6.799 -11.075 6.634 1.00 0.00 H new ATOM 1112 N GLN A 80 6.917 -14.194 1.008 1.00 0.00 N ATOM 1113 CA GLN A 80 5.959 -15.291 0.940 1.00 0.00 C ATOM 1114 C GLN A 80 4.823 -15.085 1.937 1.00 0.00 C ATOM 1115 O GLN A 80 3.652 -15.262 1.605 1.00 0.00 O ATOM 1116 CB GLN A 80 6.658 -16.624 1.213 1.00 0.00 C ATOM 1117 CG GLN A 80 7.820 -16.905 0.275 1.00 0.00 C ATOM 1118 CD GLN A 80 7.485 -16.609 -1.174 1.00 0.00 C ATOM 1119 OE1 GLN A 80 8.217 -15.895 -1.859 1.00 0.00 O ATOM 1120 NE2 GLN A 80 6.373 -17.159 -1.649 1.00 0.00 N ATOM 0 H GLN A 80 7.881 -14.463 0.813 1.00 0.00 H new ATOM 0 HA GLN A 80 5.537 -15.309 -0.065 1.00 0.00 H new ATOM 0 HB2 GLN A 80 7.022 -16.630 2.241 1.00 0.00 H new ATOM 0 HB3 GLN A 80 5.930 -17.431 1.128 1.00 0.00 H new ATOM 0 HG2 GLN A 80 8.678 -16.304 0.576 1.00 0.00 H new ATOM 0 HG3 GLN A 80 8.114 -17.950 0.370 1.00 0.00 H new ATOM 0 HE21 GLN A 80 5.796 -17.745 -1.046 1.00 0.00 H new ATOM 0 HE22 GLN A 80 6.097 -16.996 -2.617 1.00 0.00 H new ATOM 1129 N GLY A 81 5.179 -14.709 3.162 1.00 0.00 N ATOM 1130 CA GLY A 81 4.178 -14.486 4.189 1.00 0.00 C ATOM 1131 C GLY A 81 3.080 -13.546 3.734 1.00 0.00 C ATOM 1132 O GLY A 81 1.957 -13.975 3.469 1.00 0.00 O ATOM 0 H GLY A 81 6.142 -14.555 3.461 1.00 0.00 H new ATOM 0 HA2 GLY A 81 3.738 -15.441 4.477 1.00 0.00 H new ATOM 0 HA3 GLY A 81 4.658 -14.076 5.077 1.00 0.00 H new ATOM 1136 N GLU A 82 3.403 -12.260 3.644 1.00 0.00 N ATOM 1137 CA GLU A 82 2.433 -11.257 3.220 1.00 0.00 C ATOM 1138 C GLU A 82 1.983 -11.508 1.784 1.00 0.00 C ATOM 1139 O GLU A 82 0.787 -11.534 1.493 1.00 0.00 O ATOM 1140 CB GLU A 82 3.032 -9.853 3.340 1.00 0.00 C ATOM 1141 CG GLU A 82 2.001 -8.774 3.622 1.00 0.00 C ATOM 1142 CD GLU A 82 1.778 -8.552 5.105 1.00 0.00 C ATOM 1143 OE1 GLU A 82 1.533 -9.544 5.824 1.00 0.00 O ATOM 1144 OE2 GLU A 82 1.850 -7.386 5.548 1.00 0.00 O ATOM 0 H GLU A 82 4.328 -11.888 3.859 1.00 0.00 H new ATOM 0 HA GLU A 82 1.564 -11.331 3.873 1.00 0.00 H new ATOM 0 HB2 GLU A 82 3.775 -9.851 4.137 1.00 0.00 H new ATOM 0 HB3 GLU A 82 3.556 -9.610 2.416 1.00 0.00 H new ATOM 0 HG2 GLU A 82 2.324 -7.839 3.163 1.00 0.00 H new ATOM 0 HG3 GLU A 82 1.056 -9.049 3.154 1.00 0.00 H new ATOM 1151 N ILE A 83 2.949 -11.692 0.891 1.00 0.00 N ATOM 1152 CA ILE A 83 2.653 -11.942 -0.514 1.00 0.00 C ATOM 1153 C ILE A 83 1.403 -12.802 -0.668 1.00 0.00 C ATOM 1154 O ILE A 83 0.614 -12.608 -1.592 1.00 0.00 O ATOM 1155 CB ILE A 83 3.830 -12.637 -1.223 1.00 0.00 C ATOM 1156 CG1 ILE A 83 5.042 -11.704 -1.279 1.00 0.00 C ATOM 1157 CG2 ILE A 83 3.424 -13.071 -2.623 1.00 0.00 C ATOM 1158 CD1 ILE A 83 6.264 -12.338 -1.907 1.00 0.00 C ATOM 0 H ILE A 83 3.944 -11.673 1.115 1.00 0.00 H new ATOM 0 HA ILE A 83 2.483 -10.970 -0.978 1.00 0.00 H new ATOM 0 HB ILE A 83 4.104 -13.525 -0.654 1.00 0.00 H new ATOM 0 HG12 ILE A 83 4.776 -10.810 -1.843 1.00 0.00 H new ATOM 0 HG13 ILE A 83 5.289 -11.381 -0.268 1.00 0.00 H new ATOM 0 HG21 ILE A 83 4.267 -13.561 -3.111 1.00 0.00 H new ATOM 0 HG22 ILE A 83 2.587 -13.767 -2.560 1.00 0.00 H new ATOM 0 HG23 ILE A 83 3.127 -12.197 -3.203 1.00 0.00 H new ATOM 0 HD11 ILE A 83 7.084 -11.620 -1.913 1.00 0.00 H new ATOM 0 HD12 ILE A 83 6.555 -13.216 -1.331 1.00 0.00 H new ATOM 0 HD13 ILE A 83 6.034 -12.635 -2.930 1.00 0.00 H new ATOM 1170 N ALA A 84 1.229 -13.752 0.246 1.00 0.00 N ATOM 1171 CA ALA A 84 0.073 -14.639 0.215 1.00 0.00 C ATOM 1172 C ALA A 84 -1.082 -14.066 1.030 1.00 0.00 C ATOM 1173 O ALA A 84 -2.240 -14.130 0.617 1.00 0.00 O ATOM 1174 CB ALA A 84 0.452 -16.019 0.731 1.00 0.00 C ATOM 0 H ALA A 84 1.874 -13.927 1.017 1.00 0.00 H new ATOM 0 HA ALA A 84 -0.257 -14.728 -0.820 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -0.421 -16.671 0.702 1.00 0.00 H new ATOM 0 HB2 ALA A 84 1.239 -16.438 0.104 1.00 0.00 H new ATOM 0 HB3 ALA A 84 0.810 -15.938 1.757 1.00 0.00 H new ATOM 1180 N THR A 85 -0.759 -13.505 2.191 1.00 0.00 N ATOM 1181 CA THR A 85 -1.769 -12.922 3.065 1.00 0.00 C ATOM 1182 C THR A 85 -2.607 -11.887 2.324 1.00 0.00 C ATOM 1183 O THR A 85 -3.830 -11.853 2.458 1.00 0.00 O ATOM 1184 CB THR A 85 -1.129 -12.259 4.299 1.00 0.00 C ATOM 1185 OG1 THR A 85 -0.442 -13.241 5.083 1.00 0.00 O ATOM 1186 CG2 THR A 85 -2.183 -11.569 5.152 1.00 0.00 C ATOM 0 H THR A 85 0.195 -13.442 2.548 1.00 0.00 H new ATOM 0 HA THR A 85 -2.412 -13.739 3.393 1.00 0.00 H new ATOM 0 HB THR A 85 -0.418 -11.509 3.952 1.00 0.00 H new ATOM 0 HG1 THR A 85 0.365 -13.532 4.609 1.00 0.00 H new ATOM 0 HG21 THR A 85 -1.706 -11.108 6.017 1.00 0.00 H new ATOM 0 HG22 THR A 85 -2.683 -10.801 4.562 1.00 0.00 H new ATOM 0 HG23 THR A 85 -2.916 -12.302 5.489 1.00 0.00 H new ATOM 1194 N ILE A 86 -1.941 -11.044 1.541 1.00 0.00 N ATOM 1195 CA ILE A 86 -2.626 -10.009 0.776 1.00 0.00 C ATOM 1196 C ILE A 86 -3.380 -10.608 -0.406 1.00 0.00 C ATOM 1197 O ILE A 86 -4.575 -10.366 -0.581 1.00 0.00 O ATOM 1198 CB ILE A 86 -1.639 -8.947 0.257 1.00 0.00 C ATOM 1199 CG1 ILE A 86 -0.926 -8.267 1.427 1.00 0.00 C ATOM 1200 CG2 ILE A 86 -2.368 -7.919 -0.596 1.00 0.00 C ATOM 1201 CD1 ILE A 86 0.347 -7.555 1.027 1.00 0.00 C ATOM 0 H ILE A 86 -0.928 -11.058 1.420 1.00 0.00 H new ATOM 0 HA ILE A 86 -3.336 -9.533 1.453 1.00 0.00 H new ATOM 0 HB ILE A 86 -0.890 -9.440 -0.363 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -1.605 -7.549 1.888 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -0.692 -9.016 2.184 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -1.657 -7.175 -0.956 1.00 0.00 H new ATOM 0 HG22 ILE A 86 -2.834 -8.417 -1.447 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -3.136 -7.428 0.002 1.00 0.00 H new ATOM 0 HD11 ILE A 86 0.799 -7.096 1.906 1.00 0.00 H new ATOM 0 HD12 ILE A 86 1.044 -8.272 0.593 1.00 0.00 H new ATOM 0 HD13 ILE A 86 0.117 -6.783 0.293 1.00 0.00 H new ATOM 1213 N LEU A 87 -2.675 -11.391 -1.215 1.00 0.00 N ATOM 1214 CA LEU A 87 -3.279 -12.027 -2.381 1.00 0.00 C ATOM 1215 C LEU A 87 -4.586 -12.719 -2.009 1.00 0.00 C ATOM 1216 O LEU A 87 -5.626 -12.474 -2.621 1.00 0.00 O ATOM 1217 CB LEU A 87 -2.309 -13.040 -2.993 1.00 0.00 C ATOM 1218 CG LEU A 87 -1.191 -12.459 -3.859 1.00 0.00 C ATOM 1219 CD1 LEU A 87 -0.159 -13.527 -4.187 1.00 0.00 C ATOM 1220 CD2 LEU A 87 -1.762 -11.858 -5.135 1.00 0.00 C ATOM 0 H LEU A 87 -1.685 -11.601 -1.085 1.00 0.00 H new ATOM 0 HA LEU A 87 -3.497 -11.251 -3.115 1.00 0.00 H new ATOM 0 HB2 LEU A 87 -1.855 -13.613 -2.184 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -2.882 -13.742 -3.598 1.00 0.00 H new ATOM 0 HG LEU A 87 -0.697 -11.666 -3.296 1.00 0.00 H new ATOM 0 HD11 LEU A 87 0.629 -13.095 -4.804 1.00 0.00 H new ATOM 0 HD12 LEU A 87 0.273 -13.911 -3.263 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -0.638 -14.342 -4.729 1.00 0.00 H new ATOM 0 HD21 LEU A 87 -0.952 -11.449 -5.739 1.00 0.00 H new ATOM 0 HD22 LEU A 87 -2.282 -12.631 -5.701 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -2.462 -11.062 -4.881 1.00 0.00 H new