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 108:sc=-0.00531 USER MOD Set 1.2: A 35 SER OG : rot -53:sc= -0.241 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -0.996 K(o=-1.5,f=1.2) USER MOD Set 1.4: A 61 CYS SG : rot 52:sc= -0.228! USER MOD Set 1.5: A 63 SER OG : rot -92:sc= -0.0253 USER MOD Set 1.6: A 67 CYS SG : rot 101:sc= -0.0252 USER MOD Set 2.1: A 18 CYS SG : rot 20:sc= 1.62 USER MOD Set 2.2: A 21 CYS SG : rot 80:sc= 0.125 USER MOD Set 2.3: A 42 CYS SG : rot -7:sc= -1.57! USER MOD Set 2.4: A 45 CYS SG : rot 167:sc= -1.08 USER MOD Single : A 17 CYS SG : rot 24:sc= 0.0248 USER MOD Single : A 19 THR OG1 : rot -150:sc= 0.0505 USER MOD Single : A 22 HIS : no HD1:sc= -0.0713 X(o=-0.071,f=-0.014) USER MOD Single : A 32 GLN : amide:sc= -0.513! K(o=-0.51!,f=-1.9) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 90:sc= -0.223 USER MOD Single : A 49 SER OG : rot 90:sc= -0.882 USER MOD Single : A 51 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.206) USER MOD Single : A 53 GLN : amide:sc= -6.67! C(o=-6.7!,f=-13!) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot -11:sc= 0.287 USER MOD Single : A 66 LYS NZ :NH3+ -119:sc= -0.1 (180deg=-1.27) USER MOD Single : A 79 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 GLN : amide:sc= -2.77! K(o=-2.8!,f=-0.13) USER MOD Single : A 85 THR OG1 : rot 68:sc= 0.849 USER MOD ----------------------------------------------------------------- ATOM 183 N CYS A 17 -7.083 7.612 3.688 1.00 0.00 N ATOM 184 CA CYS A 17 -7.615 7.069 2.443 1.00 0.00 C ATOM 185 C CYS A 17 -6.492 6.544 1.555 1.00 0.00 C ATOM 186 O CYS A 17 -5.404 7.117 1.508 1.00 0.00 O ATOM 187 CB CYS A 17 -8.415 8.138 1.697 1.00 0.00 C ATOM 188 SG CYS A 17 -7.445 9.588 1.223 1.00 0.00 S ATOM 0 HA CYS A 17 -8.276 6.238 2.691 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.847 7.694 0.800 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.246 8.459 2.325 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.189 9.263 1.145 1.00 0.00 H new ATOM 194 N CYS A 18 -6.763 5.449 0.852 1.00 0.00 N ATOM 195 CA CYS A 18 -5.776 4.844 -0.033 1.00 0.00 C ATOM 196 C CYS A 18 -5.218 5.875 -1.011 1.00 0.00 C ATOM 197 O CYS A 18 -5.827 6.920 -1.243 1.00 0.00 O ATOM 198 CB CYS A 18 -6.397 3.678 -0.804 1.00 0.00 C ATOM 199 SG CYS A 18 -5.195 2.681 -1.742 1.00 0.00 S ATOM 0 H CYS A 18 -7.659 4.963 0.879 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.957 4.469 0.580 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.920 3.030 -0.101 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.145 4.070 -1.494 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.003 2.870 -1.259 1.00 0.00 H new ATOM 204 N THR A 19 -4.057 5.573 -1.583 1.00 0.00 N ATOM 205 CA THR A 19 -3.417 6.472 -2.535 1.00 0.00 C ATOM 206 C THR A 19 -3.883 6.188 -3.958 1.00 0.00 C ATOM 207 O THR A 19 -3.890 7.079 -4.808 1.00 0.00 O ATOM 208 CB THR A 19 -1.882 6.352 -2.476 1.00 0.00 C ATOM 209 OG1 THR A 19 -1.399 6.856 -1.226 1.00 0.00 O ATOM 210 CG2 THR A 19 -1.235 7.116 -3.621 1.00 0.00 C ATOM 0 H THR A 19 -3.540 4.712 -1.403 1.00 0.00 H new ATOM 0 HA THR A 19 -3.706 7.485 -2.256 1.00 0.00 H new ATOM 0 HB THR A 19 -1.618 5.298 -2.569 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.498 7.222 -1.347 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.151 7.017 -3.558 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.582 6.710 -4.571 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.507 8.169 -3.555 1.00 0.00 H new ATOM 218 N ILE A 20 -4.272 4.943 -4.211 1.00 0.00 N ATOM 219 CA ILE A 20 -4.742 4.544 -5.532 1.00 0.00 C ATOM 220 C ILE A 20 -6.258 4.670 -5.638 1.00 0.00 C ATOM 221 O ILE A 20 -6.785 5.114 -6.658 1.00 0.00 O ATOM 222 CB ILE A 20 -4.334 3.095 -5.860 1.00 0.00 C ATOM 223 CG1 ILE A 20 -2.812 2.982 -5.968 1.00 0.00 C ATOM 224 CG2 ILE A 20 -4.997 2.638 -7.151 1.00 0.00 C ATOM 225 CD1 ILE A 20 -2.309 1.556 -5.939 1.00 0.00 C ATOM 0 H ILE A 20 -4.271 4.194 -3.519 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.273 5.217 -6.250 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.671 2.446 -5.051 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.485 3.455 -6.894 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.355 3.537 -5.148 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.699 1.613 -7.370 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.080 2.686 -7.040 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.687 3.288 -7.969 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.222 1.552 -6.020 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.605 1.085 -5.002 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.737 1.002 -6.775 1.00 0.00 H new ATOM 237 N CYS A 21 -6.954 4.278 -4.576 1.00 0.00 N ATOM 238 CA CYS A 21 -8.410 4.348 -4.548 1.00 0.00 C ATOM 239 C CYS A 21 -8.880 5.732 -4.108 1.00 0.00 C ATOM 240 O CYS A 21 -9.903 6.230 -4.578 1.00 0.00 O ATOM 241 CB CYS A 21 -8.974 3.283 -3.605 1.00 0.00 C ATOM 242 SG CYS A 21 -8.225 1.635 -3.812 1.00 0.00 S ATOM 0 H CYS A 21 -6.533 3.909 -3.723 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.777 4.162 -5.557 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.828 3.610 -2.576 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.049 3.204 -3.765 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.081 1.598 -3.196 1.00 0.00 H new ATOM 247 N HIS A 22 -8.124 6.348 -3.204 1.00 0.00 N ATOM 248 CA HIS A 22 -8.462 7.675 -2.702 1.00 0.00 C ATOM 249 C HIS A 22 -9.801 7.654 -1.970 1.00 0.00 C ATOM 250 O HIS A 22 -10.617 8.562 -2.125 1.00 0.00 O ATOM 251 CB HIS A 22 -8.511 8.681 -3.851 1.00 0.00 C ATOM 252 CG HIS A 22 -7.163 9.184 -4.266 1.00 0.00 C ATOM 253 ND1 HIS A 22 -6.747 9.228 -5.580 1.00 0.00 N ATOM 254 CD2 HIS A 22 -6.134 9.667 -3.531 1.00 0.00 C ATOM 255 CE1 HIS A 22 -5.521 9.715 -5.636 1.00 0.00 C ATOM 256 NE2 HIS A 22 -5.126 9.990 -4.406 1.00 0.00 N ATOM 0 H HIS A 22 -7.274 5.950 -2.805 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.688 7.978 -1.997 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.996 8.216 -4.709 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.130 9.528 -3.555 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -6.110 9.778 -2.457 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.940 9.863 -6.534 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -4.219 10.379 -4.148 1.00 0.00 H new ATOM 380 N PHE A 30 -4.422 -2.388 5.632 1.00 0.00 N ATOM 381 CA PHE A 30 -3.914 -1.891 4.358 1.00 0.00 C ATOM 382 C PHE A 30 -2.392 -1.791 4.382 1.00 0.00 C ATOM 383 O PHE A 30 -1.791 -1.535 5.426 1.00 0.00 O ATOM 384 CB PHE A 30 -4.521 -0.523 4.041 1.00 0.00 C ATOM 385 CG PHE A 30 -3.873 0.608 4.786 1.00 0.00 C ATOM 386 CD1 PHE A 30 -2.705 1.186 4.315 1.00 0.00 C ATOM 387 CD2 PHE A 30 -4.430 1.093 5.959 1.00 0.00 C ATOM 388 CE1 PHE A 30 -2.105 2.228 4.997 1.00 0.00 C ATOM 389 CE2 PHE A 30 -3.835 2.135 6.645 1.00 0.00 C ATOM 390 CZ PHE A 30 -2.670 2.702 6.165 1.00 0.00 C ATOM 0 HA PHE A 30 -4.202 -2.598 3.580 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -4.438 -0.337 2.970 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.584 -0.542 4.279 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.258 0.818 3.404 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.339 0.652 6.341 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.196 2.671 4.617 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.281 2.506 7.556 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.202 3.514 6.702 1.00 0.00 H new ATOM 400 N VAL A 31 -1.773 -1.995 3.223 1.00 0.00 N ATOM 401 CA VAL A 31 -0.321 -1.928 3.110 1.00 0.00 C ATOM 402 C VAL A 31 0.159 -0.482 3.052 1.00 0.00 C ATOM 403 O VAL A 31 -0.142 0.244 2.106 1.00 0.00 O ATOM 404 CB VAL A 31 0.179 -2.674 1.858 1.00 0.00 C ATOM 405 CG1 VAL A 31 1.699 -2.654 1.797 1.00 0.00 C ATOM 406 CG2 VAL A 31 -0.344 -4.102 1.845 1.00 0.00 C ATOM 0 H VAL A 31 -2.255 -2.208 2.349 1.00 0.00 H new ATOM 0 HA VAL A 31 0.089 -2.409 3.998 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.204 -2.163 0.974 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.034 -3.185 0.906 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.048 -1.622 1.757 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.105 -3.140 2.684 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.019 -4.614 0.954 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.008 -4.626 2.734 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.434 -4.090 1.838 1.00 0.00 H new ATOM 416 N GLN A 32 0.908 -0.072 4.070 1.00 0.00 N ATOM 417 CA GLN A 32 1.430 1.288 4.135 1.00 0.00 C ATOM 418 C GLN A 32 2.950 1.294 4.007 1.00 0.00 C ATOM 419 O GLN A 32 3.633 0.426 4.551 1.00 0.00 O ATOM 420 CB GLN A 32 1.014 1.954 5.448 1.00 0.00 C ATOM 421 CG GLN A 32 0.930 3.470 5.361 1.00 0.00 C ATOM 422 CD GLN A 32 2.254 4.145 5.660 1.00 0.00 C ATOM 423 OE1 GLN A 32 2.957 3.771 6.599 1.00 0.00 O ATOM 424 NE2 GLN A 32 2.602 5.147 4.860 1.00 0.00 N ATOM 0 H GLN A 32 1.167 -0.662 4.861 1.00 0.00 H new ATOM 0 HA GLN A 32 1.011 1.852 3.301 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.044 1.562 5.754 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.727 1.682 6.226 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.598 3.755 4.363 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.177 3.829 6.062 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.989 5.424 4.093 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.482 5.639 5.012 1.00 0.00 H new ATOM 433 N CYS A 33 3.474 2.279 3.285 1.00 0.00 N ATOM 434 CA CYS A 33 4.913 2.399 3.085 1.00 0.00 C ATOM 435 C CYS A 33 5.618 2.738 4.395 1.00 0.00 C ATOM 436 O CYS A 33 5.318 3.736 5.050 1.00 0.00 O ATOM 437 CB CYS A 33 5.215 3.473 2.037 1.00 0.00 C ATOM 438 SG CYS A 33 6.722 3.158 1.064 1.00 0.00 S ATOM 0 H CYS A 33 2.923 3.006 2.829 1.00 0.00 H new ATOM 0 HA CYS A 33 5.287 1.439 2.730 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.366 3.551 1.358 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.313 4.436 2.537 1.00 0.00 H new ATOM 0 HG CYS A 33 6.393 2.813 -0.146 1.00 0.00 H new ATOM 443 N PRO A 34 6.579 1.888 4.786 1.00 0.00 N ATOM 444 CA PRO A 34 7.348 2.076 6.020 1.00 0.00 C ATOM 445 C PRO A 34 8.299 3.265 5.935 1.00 0.00 C ATOM 446 O PRO A 34 8.895 3.668 6.933 1.00 0.00 O ATOM 447 CB PRO A 34 8.136 0.770 6.149 1.00 0.00 C ATOM 448 CG PRO A 34 8.251 0.257 4.755 1.00 0.00 C ATOM 449 CD PRO A 34 6.990 0.678 4.054 1.00 0.00 C ATOM 0 HA PRO A 34 6.704 2.288 6.873 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.118 0.942 6.590 1.00 0.00 H new ATOM 0 HB3 PRO A 34 7.619 0.057 6.792 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.130 0.669 4.259 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.359 -0.828 4.746 1.00 0.00 H new ATOM 0 HD2 PRO A 34 7.168 0.888 2.999 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.226 -0.098 4.100 1.00 0.00 H new ATOM 457 N SER A 35 8.434 3.824 4.736 1.00 0.00 N ATOM 458 CA SER A 35 9.315 4.966 4.521 1.00 0.00 C ATOM 459 C SER A 35 8.511 6.214 4.169 1.00 0.00 C ATOM 460 O SER A 35 8.855 7.324 4.575 1.00 0.00 O ATOM 461 CB SER A 35 10.317 4.661 3.406 1.00 0.00 C ATOM 462 OG SER A 35 9.707 4.758 2.131 1.00 0.00 O ATOM 0 H SER A 35 7.945 3.505 3.900 1.00 0.00 H new ATOM 0 HA SER A 35 9.858 5.154 5.447 1.00 0.00 H new ATOM 0 HB2 SER A 35 11.155 5.356 3.466 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.724 3.659 3.543 1.00 0.00 H new ATOM 0 HG SER A 35 8.903 4.198 2.110 1.00 0.00 H new ATOM 468 N VAL A 36 7.436 6.023 3.410 1.00 0.00 N ATOM 469 CA VAL A 36 6.581 7.132 3.003 1.00 0.00 C ATOM 470 C VAL A 36 5.240 7.085 3.726 1.00 0.00 C ATOM 471 O VAL A 36 4.483 6.119 3.621 1.00 0.00 O ATOM 472 CB VAL A 36 6.333 7.121 1.483 1.00 0.00 C ATOM 473 CG1 VAL A 36 5.454 8.294 1.076 1.00 0.00 C ATOM 474 CG2 VAL A 36 7.653 7.146 0.728 1.00 0.00 C ATOM 0 H VAL A 36 7.137 5.111 3.065 1.00 0.00 H new ATOM 0 HA VAL A 36 7.104 8.050 3.271 1.00 0.00 H new ATOM 0 HB VAL A 36 5.810 6.200 1.225 1.00 0.00 H new ATOM 0 HG11 VAL A 36 5.290 8.269 -0.001 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.496 8.226 1.591 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.946 9.228 1.347 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.459 7.138 -0.345 1.00 0.00 H new ATOM 0 HG22 VAL A 36 8.205 8.049 0.990 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.243 6.269 0.997 1.00 0.00 H new ATOM 484 N PRO A 37 4.935 8.153 4.478 1.00 0.00 N ATOM 485 CA PRO A 37 3.683 8.259 5.233 1.00 0.00 C ATOM 486 C PRO A 37 2.471 8.431 4.324 1.00 0.00 C ATOM 487 O PRO A 37 1.406 7.870 4.581 1.00 0.00 O ATOM 488 CB PRO A 37 3.891 9.510 6.090 1.00 0.00 C ATOM 489 CG PRO A 37 4.886 10.325 5.337 1.00 0.00 C ATOM 490 CD PRO A 37 5.790 9.340 4.648 1.00 0.00 C ATOM 0 HA PRO A 37 3.478 7.358 5.812 1.00 0.00 H new ATOM 0 HB2 PRO A 37 2.957 10.055 6.229 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.260 9.253 7.083 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.392 10.974 4.614 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.452 10.970 6.010 1.00 0.00 H new ATOM 0 HD2 PRO A 37 6.144 9.721 3.690 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.673 9.117 5.248 1.00 0.00 H new ATOM 498 N SER A 38 2.641 9.210 3.260 1.00 0.00 N ATOM 499 CA SER A 38 1.559 9.458 2.314 1.00 0.00 C ATOM 500 C SER A 38 1.148 8.169 1.608 1.00 0.00 C ATOM 501 O SER A 38 -0.040 7.868 1.482 1.00 0.00 O ATOM 502 CB SER A 38 1.985 10.504 1.283 1.00 0.00 C ATOM 503 OG SER A 38 2.087 11.789 1.872 1.00 0.00 O ATOM 0 H SER A 38 3.517 9.680 3.032 1.00 0.00 H new ATOM 0 HA SER A 38 0.702 9.835 2.871 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.945 10.222 0.849 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.262 10.531 0.467 1.00 0.00 H new ATOM 0 HG SER A 38 2.362 12.439 1.193 1.00 0.00 H new ATOM 509 N HIS A 39 2.139 7.411 1.150 1.00 0.00 N ATOM 510 CA HIS A 39 1.882 6.154 0.457 1.00 0.00 C ATOM 511 C HIS A 39 0.922 5.278 1.257 1.00 0.00 C ATOM 512 O HIS A 39 1.140 5.022 2.441 1.00 0.00 O ATOM 513 CB HIS A 39 3.192 5.404 0.213 1.00 0.00 C ATOM 514 CG HIS A 39 3.873 5.788 -1.064 1.00 0.00 C ATOM 515 ND1 HIS A 39 4.989 5.137 -1.546 1.00 0.00 N ATOM 516 CD2 HIS A 39 3.590 6.761 -1.961 1.00 0.00 C ATOM 517 CE1 HIS A 39 5.364 5.695 -2.684 1.00 0.00 C ATOM 518 NE2 HIS A 39 4.530 6.682 -2.958 1.00 0.00 N ATOM 0 H HIS A 39 3.127 7.645 1.246 1.00 0.00 H new ATOM 0 HA HIS A 39 1.420 6.385 -0.503 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.869 5.591 1.047 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.991 4.333 0.200 1.00 0.00 H new ATOM 0 HD1 HIS A 39 5.453 4.348 -1.095 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.776 7.468 -1.903 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.208 5.395 -3.287 1.00 0.00 H new ATOM 526 N LYS A 40 -0.141 4.823 0.603 1.00 0.00 N ATOM 527 CA LYS A 40 -1.135 3.976 1.252 1.00 0.00 C ATOM 528 C LYS A 40 -1.800 3.046 0.243 1.00 0.00 C ATOM 529 O LYS A 40 -2.639 3.473 -0.551 1.00 0.00 O ATOM 530 CB LYS A 40 -2.194 4.836 1.944 1.00 0.00 C ATOM 531 CG LYS A 40 -1.755 5.373 3.296 1.00 0.00 C ATOM 532 CD LYS A 40 -2.706 6.441 3.808 1.00 0.00 C ATOM 533 CE LYS A 40 -2.095 7.226 4.959 1.00 0.00 C ATOM 534 NZ LYS A 40 -2.005 6.410 6.201 1.00 0.00 N ATOM 0 H LYS A 40 -0.337 5.027 -0.377 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.625 3.368 1.999 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.450 5.674 1.295 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.101 4.245 2.074 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.705 4.555 4.014 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.750 5.788 3.215 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.961 7.122 2.996 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.635 5.975 4.137 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.100 7.569 4.677 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.696 8.115 5.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.584 6.981 6.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -2.957 6.104 6.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.411 5.575 6.025 1.00 0.00 H new ATOM 548 N PHE A 41 -1.421 1.773 0.279 1.00 0.00 N ATOM 549 CA PHE A 41 -1.982 0.782 -0.632 1.00 0.00 C ATOM 550 C PHE A 41 -2.655 -0.349 0.141 1.00 0.00 C ATOM 551 O PHE A 41 -2.037 -0.985 0.996 1.00 0.00 O ATOM 552 CB PHE A 41 -0.887 0.215 -1.539 1.00 0.00 C ATOM 553 CG PHE A 41 0.220 1.189 -1.822 1.00 0.00 C ATOM 554 CD1 PHE A 41 0.149 2.041 -2.913 1.00 0.00 C ATOM 555 CD2 PHE A 41 1.332 1.253 -0.998 1.00 0.00 C ATOM 556 CE1 PHE A 41 1.167 2.937 -3.176 1.00 0.00 C ATOM 557 CE2 PHE A 41 2.354 2.148 -1.257 1.00 0.00 C ATOM 558 CZ PHE A 41 2.270 2.992 -2.347 1.00 0.00 C ATOM 0 H PHE A 41 -0.728 1.403 0.929 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.735 1.275 -1.247 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.466 -0.676 -1.073 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -1.334 -0.099 -2.482 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.712 2.004 -3.565 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.402 0.596 -0.143 1.00 0.00 H new ATOM 0 HE1 PHE A 41 1.100 3.595 -4.030 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.216 2.187 -0.608 1.00 0.00 H new ATOM 0 HZ PHE A 41 3.065 3.694 -2.551 1.00 0.00 H new ATOM 568 N CYS A 42 -3.924 -0.594 -0.166 1.00 0.00 N ATOM 569 CA CYS A 42 -4.683 -1.646 0.499 1.00 0.00 C ATOM 570 C CYS A 42 -4.403 -3.004 -0.139 1.00 0.00 C ATOM 571 O CYS A 42 -3.542 -3.128 -1.010 1.00 0.00 O ATOM 572 CB CYS A 42 -6.181 -1.340 0.438 1.00 0.00 C ATOM 573 SG CYS A 42 -6.762 -0.793 -1.200 1.00 0.00 S ATOM 0 H CYS A 42 -4.449 -0.078 -0.872 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.369 -1.682 1.542 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.735 -2.232 0.729 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -6.413 -0.567 1.171 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.741 -0.615 -1.985 1.00 0.00 H new ATOM 578 N PHE A 43 -5.138 -4.020 0.300 1.00 0.00 N ATOM 579 CA PHE A 43 -4.969 -5.370 -0.227 1.00 0.00 C ATOM 580 C PHE A 43 -5.186 -5.395 -1.737 1.00 0.00 C ATOM 581 O PHE A 43 -4.341 -5.859 -2.503 1.00 0.00 O ATOM 582 CB PHE A 43 -5.944 -6.332 0.456 1.00 0.00 C ATOM 583 CG PHE A 43 -5.400 -6.942 1.716 1.00 0.00 C ATOM 584 CD1 PHE A 43 -4.472 -6.260 2.487 1.00 0.00 C ATOM 585 CD2 PHE A 43 -5.817 -8.197 2.130 1.00 0.00 C ATOM 586 CE1 PHE A 43 -3.970 -6.819 3.647 1.00 0.00 C ATOM 587 CE2 PHE A 43 -5.318 -8.761 3.289 1.00 0.00 C ATOM 588 CZ PHE A 43 -4.394 -8.071 4.049 1.00 0.00 C ATOM 0 H PHE A 43 -5.856 -3.935 1.019 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.948 -5.690 -0.019 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -6.866 -5.798 0.689 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -6.204 -7.129 -0.241 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.137 -5.281 2.178 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.540 -8.741 1.540 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.247 -6.278 4.239 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.650 -9.740 3.600 1.00 0.00 H new ATOM 0 HZ PHE A 43 -4.004 -8.509 4.956 1.00 0.00 H new ATOM 598 N PRO A 44 -6.346 -4.884 -2.176 1.00 0.00 N ATOM 599 CA PRO A 44 -6.702 -4.836 -3.598 1.00 0.00 C ATOM 600 C PRO A 44 -5.853 -3.834 -4.374 1.00 0.00 C ATOM 601 O PRO A 44 -6.227 -3.403 -5.465 1.00 0.00 O ATOM 602 CB PRO A 44 -8.168 -4.396 -3.581 1.00 0.00 C ATOM 603 CG PRO A 44 -8.325 -3.651 -2.301 1.00 0.00 C ATOM 604 CD PRO A 44 -7.399 -4.313 -1.320 1.00 0.00 C ATOM 0 HA PRO A 44 -6.536 -5.793 -4.093 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -8.402 -3.764 -4.438 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -8.839 -5.254 -3.625 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -8.071 -2.599 -2.428 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -9.357 -3.690 -1.951 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -6.992 -3.597 -0.606 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -7.910 -5.084 -0.743 1.00 0.00 H new ATOM 612 N CYS A 45 -4.709 -3.469 -3.805 1.00 0.00 N ATOM 613 CA CYS A 45 -3.807 -2.518 -4.444 1.00 0.00 C ATOM 614 C CYS A 45 -2.397 -3.091 -4.547 1.00 0.00 C ATOM 615 O CYS A 45 -1.663 -2.797 -5.491 1.00 0.00 O ATOM 616 CB CYS A 45 -3.779 -1.204 -3.660 1.00 0.00 C ATOM 617 SG CYS A 45 -4.984 0.033 -4.240 1.00 0.00 S ATOM 0 H CYS A 45 -4.385 -3.817 -2.903 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.177 -2.325 -5.451 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.970 -1.417 -2.608 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.778 -0.777 -3.722 1.00 0.00 H new ATOM 0 HG CYS A 45 -5.080 0.989 -3.364 1.00 0.00 H new ATOM 622 N SER A 46 -2.025 -3.911 -3.569 1.00 0.00 N ATOM 623 CA SER A 46 -0.701 -4.524 -3.548 1.00 0.00 C ATOM 624 C SER A 46 -0.617 -5.671 -4.550 1.00 0.00 C ATOM 625 O SER A 46 0.330 -5.758 -5.332 1.00 0.00 O ATOM 626 CB SER A 46 -0.375 -5.034 -2.143 1.00 0.00 C ATOM 627 OG SER A 46 0.270 -4.033 -1.374 1.00 0.00 O ATOM 0 H SER A 46 -2.621 -4.166 -2.781 1.00 0.00 H new ATOM 0 HA SER A 46 0.028 -3.765 -3.830 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.293 -5.346 -1.644 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.265 -5.913 -2.211 1.00 0.00 H new ATOM 0 HG SER A 46 -0.402 -3.502 -0.898 1.00 0.00 H new ATOM 633 N ARG A 47 -1.614 -6.549 -4.520 1.00 0.00 N ATOM 634 CA ARG A 47 -1.653 -7.692 -5.424 1.00 0.00 C ATOM 635 C ARG A 47 -1.280 -7.275 -6.843 1.00 0.00 C ATOM 636 O ARG A 47 -0.253 -7.697 -7.374 1.00 0.00 O ATOM 637 CB ARG A 47 -3.044 -8.328 -5.416 1.00 0.00 C ATOM 638 CG ARG A 47 -3.532 -8.709 -4.028 1.00 0.00 C ATOM 639 CD ARG A 47 -4.947 -9.265 -4.069 1.00 0.00 C ATOM 640 NE ARG A 47 -5.645 -9.078 -2.799 1.00 0.00 N ATOM 641 CZ ARG A 47 -6.829 -9.615 -2.525 1.00 0.00 C ATOM 642 NH1 ARG A 47 -7.444 -10.368 -3.427 1.00 0.00 N ATOM 643 NH2 ARG A 47 -7.400 -9.400 -1.347 1.00 0.00 N ATOM 0 H ARG A 47 -2.406 -6.491 -3.879 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.925 -8.424 -5.076 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.754 -7.633 -5.863 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -3.031 -9.219 -6.044 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -2.861 -9.451 -3.596 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.502 -7.835 -3.378 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.506 -8.775 -4.866 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -4.912 -10.327 -4.311 1.00 0.00 H new ATOM 0 HE ARG A 47 -5.199 -8.504 -2.084 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.008 -10.536 -4.334 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -8.353 -10.779 -3.214 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -6.930 -8.822 -0.650 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -8.309 -9.813 -1.138 1.00 0.00 H new ATOM 657 N GLU A 48 -2.122 -6.446 -7.452 1.00 0.00 N ATOM 658 CA GLU A 48 -1.880 -5.973 -8.810 1.00 0.00 C ATOM 659 C GLU A 48 -0.395 -5.708 -9.038 1.00 0.00 C ATOM 660 O GLU A 48 0.123 -5.915 -10.135 1.00 0.00 O ATOM 661 CB GLU A 48 -2.685 -4.701 -9.082 1.00 0.00 C ATOM 662 CG GLU A 48 -4.170 -4.951 -9.283 1.00 0.00 C ATOM 663 CD GLU A 48 -4.856 -3.822 -10.027 1.00 0.00 C ATOM 664 OE1 GLU A 48 -4.739 -3.774 -11.270 1.00 0.00 O ATOM 665 OE2 GLU A 48 -5.511 -2.988 -9.368 1.00 0.00 O ATOM 0 H GLU A 48 -2.977 -6.088 -7.027 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.202 -6.752 -9.501 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.551 -4.011 -8.249 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.284 -4.211 -9.969 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.307 -5.881 -9.835 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.647 -5.084 -8.312 1.00 0.00 H new ATOM 672 N SER A 49 0.285 -5.247 -7.992 1.00 0.00 N ATOM 673 CA SER A 49 1.709 -4.948 -8.078 1.00 0.00 C ATOM 674 C SER A 49 2.541 -6.220 -7.940 1.00 0.00 C ATOM 675 O SER A 49 3.561 -6.383 -8.610 1.00 0.00 O ATOM 676 CB SER A 49 2.108 -3.945 -6.994 1.00 0.00 C ATOM 677 OG SER A 49 1.376 -2.738 -7.122 1.00 0.00 O ATOM 0 H SER A 49 -0.128 -5.073 -7.076 1.00 0.00 H new ATOM 0 HA SER A 49 1.904 -4.511 -9.057 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.931 -4.379 -6.010 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.176 -3.736 -7.063 1.00 0.00 H new ATOM 0 HG SER A 49 0.550 -2.799 -6.598 1.00 0.00 H new ATOM 683 N ILE A 50 2.096 -7.118 -7.067 1.00 0.00 N ATOM 684 CA ILE A 50 2.798 -8.375 -6.841 1.00 0.00 C ATOM 685 C ILE A 50 2.818 -9.228 -8.105 1.00 0.00 C ATOM 686 O ILE A 50 3.796 -9.922 -8.384 1.00 0.00 O ATOM 687 CB ILE A 50 2.151 -9.184 -5.701 1.00 0.00 C ATOM 688 CG1 ILE A 50 2.090 -8.345 -4.423 1.00 0.00 C ATOM 689 CG2 ILE A 50 2.925 -10.471 -5.460 1.00 0.00 C ATOM 690 CD1 ILE A 50 1.308 -9.001 -3.306 1.00 0.00 C ATOM 0 H ILE A 50 1.253 -6.998 -6.505 1.00 0.00 H new ATOM 0 HA ILE A 50 3.820 -8.120 -6.561 1.00 0.00 H new ATOM 0 HB ILE A 50 1.133 -9.444 -5.991 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.105 -8.149 -4.078 1.00 0.00 H new ATOM 0 HG13 ILE A 50 1.639 -7.380 -4.653 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.456 -11.032 -4.652 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.922 -11.073 -6.369 1.00 0.00 H new ATOM 0 HG23 ILE A 50 3.953 -10.232 -5.187 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.307 -8.350 -2.432 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.282 -9.173 -3.632 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.771 -9.954 -3.048 1.00 0.00 H new ATOM 702 N LYS A 51 1.733 -9.169 -8.870 1.00 0.00 N ATOM 703 CA LYS A 51 1.626 -9.933 -10.107 1.00 0.00 C ATOM 704 C LYS A 51 2.359 -9.230 -11.245 1.00 0.00 C ATOM 705 O LYS A 51 3.106 -9.857 -11.995 1.00 0.00 O ATOM 706 CB LYS A 51 0.156 -10.134 -10.481 1.00 0.00 C ATOM 707 CG LYS A 51 -0.669 -10.778 -9.379 1.00 0.00 C ATOM 708 CD LYS A 51 -1.811 -11.603 -9.948 1.00 0.00 C ATOM 709 CE LYS A 51 -3.008 -10.731 -10.297 1.00 0.00 C ATOM 710 NZ LYS A 51 -2.894 -10.155 -11.665 1.00 0.00 N ATOM 0 H LYS A 51 0.915 -8.599 -8.655 1.00 0.00 H new ATOM 0 HA LYS A 51 2.090 -10.906 -9.945 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -0.281 -9.168 -10.734 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.099 -10.754 -11.376 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -0.028 -11.414 -8.768 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -1.069 -10.005 -8.723 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.471 -12.131 -10.839 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.110 -12.361 -9.224 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -3.921 -11.322 -10.227 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.094 -9.924 -9.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -3.826 -9.816 -11.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -2.223 -9.361 -11.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -2.553 -10.886 -12.322 1.00 0.00 H new ATOM 724 N ALA A 52 2.141 -7.925 -11.367 1.00 0.00 N ATOM 725 CA ALA A 52 2.783 -7.136 -12.411 1.00 0.00 C ATOM 726 C ALA A 52 4.302 -7.189 -12.283 1.00 0.00 C ATOM 727 O ALA A 52 5.010 -7.375 -13.271 1.00 0.00 O ATOM 728 CB ALA A 52 2.297 -5.696 -12.360 1.00 0.00 C ATOM 0 H ALA A 52 1.524 -7.391 -10.755 1.00 0.00 H new ATOM 0 HA ALA A 52 2.510 -7.565 -13.375 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.785 -5.119 -13.145 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.218 -5.671 -12.509 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.539 -5.264 -11.389 1.00 0.00 H new ATOM 734 N GLN A 53 4.794 -7.023 -11.059 1.00 0.00 N ATOM 735 CA GLN A 53 6.229 -7.050 -10.803 1.00 0.00 C ATOM 736 C GLN A 53 6.757 -8.481 -10.816 1.00 0.00 C ATOM 737 O GLN A 53 7.592 -8.838 -11.645 1.00 0.00 O ATOM 738 CB GLN A 53 6.541 -6.391 -9.459 1.00 0.00 C ATOM 739 CG GLN A 53 6.535 -4.871 -9.511 1.00 0.00 C ATOM 740 CD GLN A 53 6.473 -4.241 -8.134 1.00 0.00 C ATOM 741 OE1 GLN A 53 7.464 -3.699 -7.641 1.00 0.00 O ATOM 742 NE2 GLN A 53 5.306 -4.307 -7.504 1.00 0.00 N ATOM 0 H GLN A 53 4.220 -6.869 -10.230 1.00 0.00 H new ATOM 0 HA GLN A 53 6.725 -6.492 -11.597 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.810 -6.724 -8.722 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.518 -6.731 -9.115 1.00 0.00 H new ATOM 0 HG2 GLN A 53 7.432 -4.525 -10.025 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.681 -4.535 -10.099 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.511 -4.765 -7.950 1.00 0.00 H new ATOM 0 HE22 GLN A 53 5.204 -3.899 -6.575 1.00 0.00 H new ATOM 751 N GLY A 54 6.263 -9.297 -9.889 1.00 0.00 N ATOM 752 CA GLY A 54 6.697 -10.680 -9.811 1.00 0.00 C ATOM 753 C GLY A 54 6.173 -11.383 -8.575 1.00 0.00 C ATOM 754 O GLY A 54 6.715 -11.218 -7.483 1.00 0.00 O ATOM 0 H GLY A 54 5.571 -9.025 -9.191 1.00 0.00 H new ATOM 0 HA2 GLY A 54 6.360 -11.214 -10.699 1.00 0.00 H new ATOM 0 HA3 GLY A 54 7.786 -10.716 -9.812 1.00 0.00 H new ATOM 758 N ALA A 55 5.115 -12.168 -8.747 1.00 0.00 N ATOM 759 CA ALA A 55 4.517 -12.899 -7.636 1.00 0.00 C ATOM 760 C ALA A 55 5.555 -13.763 -6.927 1.00 0.00 C ATOM 761 O ALA A 55 5.673 -13.730 -5.701 1.00 0.00 O ATOM 762 CB ALA A 55 3.362 -13.757 -8.130 1.00 0.00 C ATOM 0 H ALA A 55 4.654 -12.314 -9.645 1.00 0.00 H new ATOM 0 HA ALA A 55 4.135 -12.173 -6.918 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.925 -14.297 -7.290 1.00 0.00 H new ATOM 0 HB2 ALA A 55 2.604 -13.120 -8.586 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.728 -14.470 -8.869 1.00 0.00 H new ATOM 768 N THR A 56 6.305 -14.538 -7.704 1.00 0.00 N ATOM 769 CA THR A 56 7.331 -15.412 -7.150 1.00 0.00 C ATOM 770 C THR A 56 8.627 -14.649 -6.900 1.00 0.00 C ATOM 771 O THR A 56 9.381 -14.971 -5.983 1.00 0.00 O ATOM 772 CB THR A 56 7.621 -16.601 -8.085 1.00 0.00 C ATOM 773 OG1 THR A 56 8.615 -17.451 -7.503 1.00 0.00 O ATOM 774 CG2 THR A 56 8.095 -16.116 -9.447 1.00 0.00 C ATOM 0 H THR A 56 6.221 -14.578 -8.720 1.00 0.00 H new ATOM 0 HA THR A 56 6.946 -15.790 -6.203 1.00 0.00 H new ATOM 0 HB THR A 56 6.697 -17.163 -8.219 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.792 -18.205 -8.103 1.00 0.00 H new ATOM 0 HG21 THR A 56 8.293 -16.974 -10.090 1.00 0.00 H new ATOM 0 HG22 THR A 56 7.324 -15.494 -9.900 1.00 0.00 H new ATOM 0 HG23 THR A 56 9.008 -15.533 -9.328 1.00 0.00 H new ATOM 782 N GLY A 57 8.880 -13.635 -7.722 1.00 0.00 N ATOM 783 CA GLY A 57 10.086 -12.842 -7.572 1.00 0.00 C ATOM 784 C GLY A 57 9.921 -11.721 -6.565 1.00 0.00 C ATOM 785 O GLY A 57 9.105 -11.816 -5.650 1.00 0.00 O ATOM 0 H GLY A 57 8.271 -13.349 -8.489 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.906 -13.489 -7.260 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.363 -12.420 -8.538 1.00 0.00 H new ATOM 789 N GLU A 58 10.700 -10.657 -6.734 1.00 0.00 N ATOM 790 CA GLU A 58 10.637 -9.515 -5.830 1.00 0.00 C ATOM 791 C GLU A 58 9.555 -8.532 -6.268 1.00 0.00 C ATOM 792 O GLU A 58 9.270 -8.395 -7.458 1.00 0.00 O ATOM 793 CB GLU A 58 11.992 -8.805 -5.774 1.00 0.00 C ATOM 794 CG GLU A 58 12.464 -8.286 -7.122 1.00 0.00 C ATOM 795 CD GLU A 58 13.946 -7.968 -7.138 1.00 0.00 C ATOM 796 OE1 GLU A 58 14.456 -7.467 -6.114 1.00 0.00 O ATOM 797 OE2 GLU A 58 14.596 -8.219 -8.174 1.00 0.00 O ATOM 0 H GLU A 58 11.381 -10.562 -7.487 1.00 0.00 H new ATOM 0 HA GLU A 58 10.387 -9.886 -4.836 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.927 -7.971 -5.076 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.738 -9.494 -5.378 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.247 -9.029 -7.889 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.901 -7.389 -7.379 1.00 0.00 H new ATOM 804 N VAL A 59 8.954 -7.852 -5.297 1.00 0.00 N ATOM 805 CA VAL A 59 7.903 -6.882 -5.581 1.00 0.00 C ATOM 806 C VAL A 59 8.157 -5.566 -4.854 1.00 0.00 C ATOM 807 O VAL A 59 8.004 -5.479 -3.636 1.00 0.00 O ATOM 808 CB VAL A 59 6.518 -7.420 -5.176 1.00 0.00 C ATOM 809 CG1 VAL A 59 5.440 -6.383 -5.451 1.00 0.00 C ATOM 810 CG2 VAL A 59 6.217 -8.720 -5.906 1.00 0.00 C ATOM 0 H VAL A 59 9.177 -7.955 -4.307 1.00 0.00 H new ATOM 0 HA VAL A 59 7.917 -6.708 -6.657 1.00 0.00 H new ATOM 0 HB VAL A 59 6.527 -7.625 -4.105 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.469 -6.782 -5.158 1.00 0.00 H new ATOM 0 HG12 VAL A 59 5.649 -5.480 -4.878 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.428 -6.143 -6.514 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.234 -9.086 -5.608 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.227 -8.544 -6.982 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.973 -9.463 -5.653 1.00 0.00 H new ATOM 820 N TYR A 60 8.547 -4.545 -5.609 1.00 0.00 N ATOM 821 CA TYR A 60 8.825 -3.234 -5.036 1.00 0.00 C ATOM 822 C TYR A 60 7.534 -2.453 -4.810 1.00 0.00 C ATOM 823 O TYR A 60 6.462 -2.859 -5.259 1.00 0.00 O ATOM 824 CB TYR A 60 9.759 -2.441 -5.953 1.00 0.00 C ATOM 825 CG TYR A 60 11.171 -2.980 -5.989 1.00 0.00 C ATOM 826 CD1 TYR A 60 11.418 -4.321 -6.258 1.00 0.00 C ATOM 827 CD2 TYR A 60 12.260 -2.149 -5.754 1.00 0.00 C ATOM 828 CE1 TYR A 60 12.706 -4.818 -6.292 1.00 0.00 C ATOM 829 CE2 TYR A 60 13.552 -2.637 -5.788 1.00 0.00 C ATOM 830 CZ TYR A 60 13.770 -3.972 -6.056 1.00 0.00 C ATOM 831 OH TYR A 60 15.055 -4.462 -6.089 1.00 0.00 O ATOM 0 H TYR A 60 8.678 -4.600 -6.619 1.00 0.00 H new ATOM 0 HA TYR A 60 9.312 -3.383 -4.072 1.00 0.00 H new ATOM 0 HB2 TYR A 60 9.352 -2.445 -6.964 1.00 0.00 H new ATOM 0 HB3 TYR A 60 9.783 -1.402 -5.623 1.00 0.00 H new ATOM 0 HD1 TYR A 60 10.588 -4.986 -6.444 1.00 0.00 H new ATOM 0 HD2 TYR A 60 12.093 -1.103 -5.541 1.00 0.00 H new ATOM 0 HE1 TYR A 60 12.879 -5.863 -6.502 1.00 0.00 H new ATOM 0 HE2 TYR A 60 14.387 -1.976 -5.606 1.00 0.00 H new ATOM 0 HH TYR A 60 15.031 -5.441 -6.116 1.00 0.00 H new ATOM 841 N CYS A 61 7.645 -1.328 -4.111 1.00 0.00 N ATOM 842 CA CYS A 61 6.489 -0.489 -3.824 1.00 0.00 C ATOM 843 C CYS A 61 5.497 -0.514 -4.983 1.00 0.00 C ATOM 844 O CYS A 61 5.868 -0.414 -6.153 1.00 0.00 O ATOM 845 CB CYS A 61 6.932 0.950 -3.549 1.00 0.00 C ATOM 846 SG CYS A 61 5.850 1.854 -2.395 1.00 0.00 S ATOM 0 H CYS A 61 8.525 -0.977 -3.733 1.00 0.00 H new ATOM 0 HA CYS A 61 5.995 -0.886 -2.937 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.945 0.936 -3.146 1.00 0.00 H new ATOM 0 HB3 CYS A 61 6.972 1.493 -4.493 1.00 0.00 H new ATOM 0 HG CYS A 61 5.692 1.155 -1.310 1.00 0.00 H new ATOM 851 N PRO A 62 4.204 -0.649 -4.653 1.00 0.00 N ATOM 852 CA PRO A 62 3.132 -0.690 -5.651 1.00 0.00 C ATOM 853 C PRO A 62 2.918 0.660 -6.328 1.00 0.00 C ATOM 854 O PRO A 62 2.028 0.812 -7.165 1.00 0.00 O ATOM 855 CB PRO A 62 1.898 -1.078 -4.832 1.00 0.00 C ATOM 856 CG PRO A 62 2.203 -0.619 -3.448 1.00 0.00 C ATOM 857 CD PRO A 62 3.689 -0.773 -3.278 1.00 0.00 C ATOM 0 HA PRO A 62 3.357 -1.383 -6.462 1.00 0.00 H new ATOM 0 HB2 PRO A 62 0.999 -0.598 -5.219 1.00 0.00 H new ATOM 0 HB3 PRO A 62 1.724 -2.154 -4.863 1.00 0.00 H new ATOM 0 HG2 PRO A 62 1.899 0.418 -3.305 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.662 -1.214 -2.712 1.00 0.00 H new ATOM 0 HD2 PRO A 62 4.101 -0.004 -2.624 1.00 0.00 H new ATOM 0 HD3 PRO A 62 3.946 -1.737 -2.838 1.00 0.00 H new ATOM 865 N SER A 63 3.741 1.638 -5.960 1.00 0.00 N ATOM 866 CA SER A 63 3.639 2.976 -6.530 1.00 0.00 C ATOM 867 C SER A 63 4.562 3.125 -7.736 1.00 0.00 C ATOM 868 O SER A 63 4.283 3.894 -8.654 1.00 0.00 O ATOM 869 CB SER A 63 3.986 4.029 -5.476 1.00 0.00 C ATOM 870 OG SER A 63 5.389 4.148 -5.315 1.00 0.00 O ATOM 0 H SER A 63 4.485 1.528 -5.271 1.00 0.00 H new ATOM 0 HA SER A 63 2.611 3.126 -6.860 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.568 4.992 -5.768 1.00 0.00 H new ATOM 0 HB3 SER A 63 3.529 3.759 -4.524 1.00 0.00 H new ATOM 0 HG SER A 63 5.687 3.554 -4.595 1.00 0.00 H new ATOM 876 N GLY A 64 5.664 2.381 -7.725 1.00 0.00 N ATOM 877 CA GLY A 64 6.612 2.443 -8.822 1.00 0.00 C ATOM 878 C GLY A 64 7.747 3.412 -8.554 1.00 0.00 C ATOM 879 O GLY A 64 8.300 4.001 -9.481 1.00 0.00 O ATOM 0 H GLY A 64 5.917 1.737 -6.976 1.00 0.00 H new ATOM 0 HA2 GLY A 64 7.022 1.449 -9.001 1.00 0.00 H new ATOM 0 HA3 GLY A 64 6.091 2.741 -9.732 1.00 0.00 H new ATOM 883 N GLU A 65 8.093 3.577 -7.281 1.00 0.00 N ATOM 884 CA GLU A 65 9.167 4.483 -6.893 1.00 0.00 C ATOM 885 C GLU A 65 10.310 3.720 -6.230 1.00 0.00 C ATOM 886 O GLU A 65 11.437 4.210 -6.151 1.00 0.00 O ATOM 887 CB GLU A 65 8.639 5.560 -5.943 1.00 0.00 C ATOM 888 CG GLU A 65 7.514 6.393 -6.533 1.00 0.00 C ATOM 889 CD GLU A 65 8.003 7.378 -7.578 1.00 0.00 C ATOM 890 OE1 GLU A 65 8.902 8.184 -7.259 1.00 0.00 O ATOM 891 OE2 GLU A 65 7.486 7.341 -8.714 1.00 0.00 O ATOM 0 H GLU A 65 7.645 3.095 -6.501 1.00 0.00 H new ATOM 0 HA GLU A 65 9.548 4.961 -7.796 1.00 0.00 H new ATOM 0 HB2 GLU A 65 8.286 5.084 -5.028 1.00 0.00 H new ATOM 0 HB3 GLU A 65 9.460 6.220 -5.663 1.00 0.00 H new ATOM 0 HG2 GLU A 65 6.774 5.731 -6.982 1.00 0.00 H new ATOM 0 HG3 GLU A 65 7.012 6.937 -5.733 1.00 0.00 H new ATOM 898 N LYS A 66 10.011 2.516 -5.754 1.00 0.00 N ATOM 899 CA LYS A 66 11.012 1.682 -5.097 1.00 0.00 C ATOM 900 C LYS A 66 11.517 2.344 -3.819 1.00 0.00 C ATOM 901 O LYS A 66 12.724 2.457 -3.602 1.00 0.00 O ATOM 902 CB LYS A 66 12.184 1.416 -6.044 1.00 0.00 C ATOM 903 CG LYS A 66 11.766 0.819 -7.377 1.00 0.00 C ATOM 904 CD LYS A 66 12.906 0.844 -8.381 1.00 0.00 C ATOM 905 CE LYS A 66 13.980 -0.174 -8.031 1.00 0.00 C ATOM 906 NZ LYS A 66 15.004 0.393 -7.111 1.00 0.00 N ATOM 0 H LYS A 66 9.083 2.095 -5.811 1.00 0.00 H new ATOM 0 HA LYS A 66 10.543 0.734 -4.833 1.00 0.00 H new ATOM 0 HB2 LYS A 66 12.714 2.351 -6.225 1.00 0.00 H new ATOM 0 HB3 LYS A 66 12.887 0.740 -5.557 1.00 0.00 H new ATOM 0 HG2 LYS A 66 11.433 -0.208 -7.228 1.00 0.00 H new ATOM 0 HG3 LYS A 66 10.917 1.374 -7.775 1.00 0.00 H new ATOM 0 HD2 LYS A 66 12.518 0.637 -9.378 1.00 0.00 H new ATOM 0 HD3 LYS A 66 13.345 1.841 -8.410 1.00 0.00 H new ATOM 0 HE2 LYS A 66 13.517 -1.045 -7.567 1.00 0.00 H new ATOM 0 HE3 LYS A 66 14.464 -0.519 -8.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 15.936 0.367 -7.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 14.758 1.377 -6.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 15.033 -0.168 -6.236 1.00 0.00 H new ATOM 920 N CYS A 67 10.586 2.777 -2.975 1.00 0.00 N ATOM 921 CA CYS A 67 10.937 3.426 -1.717 1.00 0.00 C ATOM 922 C CYS A 67 11.684 2.464 -0.799 1.00 0.00 C ATOM 923 O CYS A 67 11.232 1.354 -0.521 1.00 0.00 O ATOM 924 CB CYS A 67 9.678 3.942 -1.018 1.00 0.00 C ATOM 925 SG CYS A 67 8.372 4.506 -2.157 1.00 0.00 S ATOM 0 H CYS A 67 9.583 2.690 -3.139 1.00 0.00 H new ATOM 0 HA CYS A 67 11.592 4.268 -1.941 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.276 3.150 -0.385 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.953 4.767 -0.361 1.00 0.00 H new ATOM 0 HG CYS A 67 7.462 3.584 -2.264 1.00 0.00 H new ATOM 930 N PRO A 68 12.857 2.899 -0.315 1.00 0.00 N ATOM 931 CA PRO A 68 13.692 2.093 0.580 1.00 0.00 C ATOM 932 C PRO A 68 13.071 1.931 1.963 1.00 0.00 C ATOM 933 O PRO A 68 12.378 2.824 2.452 1.00 0.00 O ATOM 934 CB PRO A 68 14.993 2.895 0.670 1.00 0.00 C ATOM 935 CG PRO A 68 14.593 4.300 0.378 1.00 0.00 C ATOM 936 CD PRO A 68 13.458 4.212 -0.604 1.00 0.00 C ATOM 0 HA PRO A 68 13.826 1.077 0.207 1.00 0.00 H new ATOM 0 HB2 PRO A 68 15.443 2.809 1.659 1.00 0.00 H new ATOM 0 HB3 PRO A 68 15.730 2.536 -0.048 1.00 0.00 H new ATOM 0 HG2 PRO A 68 14.283 4.814 1.288 1.00 0.00 H new ATOM 0 HG3 PRO A 68 15.427 4.864 -0.039 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.742 5.021 -0.464 1.00 0.00 H new ATOM 0 HD3 PRO A 68 13.811 4.274 -1.633 1.00 0.00 H new ATOM 944 N LEU A 69 13.323 0.786 2.589 1.00 0.00 N ATOM 945 CA LEU A 69 12.788 0.507 3.917 1.00 0.00 C ATOM 946 C LEU A 69 12.793 1.764 4.782 1.00 0.00 C ATOM 947 O LEU A 69 13.556 2.698 4.534 1.00 0.00 O ATOM 948 CB LEU A 69 13.604 -0.595 4.595 1.00 0.00 C ATOM 949 CG LEU A 69 13.135 -2.029 4.343 1.00 0.00 C ATOM 950 CD1 LEU A 69 14.311 -2.992 4.398 1.00 0.00 C ATOM 951 CD2 LEU A 69 12.068 -2.427 5.352 1.00 0.00 C ATOM 0 H LEU A 69 13.894 0.037 2.198 1.00 0.00 H new ATOM 0 HA LEU A 69 11.757 0.171 3.803 1.00 0.00 H new ATOM 0 HB2 LEU A 69 14.639 -0.509 4.264 1.00 0.00 H new ATOM 0 HB3 LEU A 69 13.597 -0.415 5.670 1.00 0.00 H new ATOM 0 HG LEU A 69 12.698 -2.078 3.346 1.00 0.00 H new ATOM 0 HD11 LEU A 69 13.959 -4.007 4.217 1.00 0.00 H new ATOM 0 HD12 LEU A 69 15.041 -2.719 3.635 1.00 0.00 H new ATOM 0 HD13 LEU A 69 14.778 -2.940 5.382 1.00 0.00 H new ATOM 0 HD21 LEU A 69 11.746 -3.450 5.157 1.00 0.00 H new ATOM 0 HD22 LEU A 69 12.478 -2.361 6.360 1.00 0.00 H new ATOM 0 HD23 LEU A 69 11.214 -1.755 5.263 1.00 0.00 H new ATOM 1041 N TRP A 76 11.852 -2.942 0.496 1.00 0.00 N ATOM 1042 CA TRP A 76 11.026 -4.060 0.937 1.00 0.00 C ATOM 1043 C TRP A 76 10.368 -4.753 -0.251 1.00 0.00 C ATOM 1044 O TRP A 76 9.664 -4.121 -1.038 1.00 0.00 O ATOM 1045 CB TRP A 76 9.957 -3.576 1.917 1.00 0.00 C ATOM 1046 CG TRP A 76 9.327 -2.277 1.514 1.00 0.00 C ATOM 1047 CD1 TRP A 76 9.808 -1.022 1.758 1.00 0.00 C ATOM 1048 CD2 TRP A 76 8.099 -2.105 0.798 1.00 0.00 C ATOM 1049 NE1 TRP A 76 8.953 -0.081 1.237 1.00 0.00 N ATOM 1050 CE2 TRP A 76 7.898 -0.719 0.642 1.00 0.00 C ATOM 1051 CE3 TRP A 76 7.151 -2.987 0.272 1.00 0.00 C ATOM 1052 CZ2 TRP A 76 6.787 -0.198 -0.017 1.00 0.00 C ATOM 1053 CZ3 TRP A 76 6.049 -2.468 -0.382 1.00 0.00 C ATOM 1054 CH2 TRP A 76 5.875 -1.085 -0.522 1.00 0.00 C ATOM 0 HA TRP A 76 11.672 -4.779 1.441 1.00 0.00 H new ATOM 0 HB2 TRP A 76 9.181 -4.337 2.002 1.00 0.00 H new ATOM 0 HB3 TRP A 76 10.404 -3.464 2.905 1.00 0.00 H new ATOM 0 HD1 TRP A 76 10.726 -0.802 2.283 1.00 0.00 H new ATOM 0 HE1 TRP A 76 9.083 0.929 1.286 1.00 0.00 H new ATOM 0 HE3 TRP A 76 7.277 -4.055 0.375 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 6.650 0.868 -0.126 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 5.310 -3.140 -0.792 1.00 0.00 H new ATOM 0 HH2 TRP A 76 5.004 -0.711 -1.039 1.00 0.00 H new ATOM 1065 N ALA A 77 10.602 -6.056 -0.375 1.00 0.00 N ATOM 1066 CA ALA A 77 10.030 -6.834 -1.466 1.00 0.00 C ATOM 1067 C ALA A 77 9.130 -7.945 -0.935 1.00 0.00 C ATOM 1068 O ALA A 77 9.604 -8.899 -0.317 1.00 0.00 O ATOM 1069 CB ALA A 77 11.134 -7.416 -2.335 1.00 0.00 C ATOM 0 H ALA A 77 11.184 -6.594 0.267 1.00 0.00 H new ATOM 0 HA ALA A 77 9.419 -6.167 -2.074 1.00 0.00 H new ATOM 0 HB1 ALA A 77 10.692 -7.995 -3.146 1.00 0.00 H new ATOM 0 HB2 ALA A 77 11.734 -6.607 -2.752 1.00 0.00 H new ATOM 0 HB3 ALA A 77 11.769 -8.064 -1.731 1.00 0.00 H new ATOM 1075 N PHE A 78 7.831 -7.816 -1.180 1.00 0.00 N ATOM 1076 CA PHE A 78 6.865 -8.809 -0.725 1.00 0.00 C ATOM 1077 C PHE A 78 7.467 -10.211 -0.760 1.00 0.00 C ATOM 1078 O PHE A 78 8.148 -10.581 -1.717 1.00 0.00 O ATOM 1079 CB PHE A 78 5.605 -8.761 -1.592 1.00 0.00 C ATOM 1080 CG PHE A 78 4.792 -7.513 -1.400 1.00 0.00 C ATOM 1081 CD1 PHE A 78 5.145 -6.336 -2.041 1.00 0.00 C ATOM 1082 CD2 PHE A 78 3.676 -7.516 -0.579 1.00 0.00 C ATOM 1083 CE1 PHE A 78 4.399 -5.185 -1.867 1.00 0.00 C ATOM 1084 CE2 PHE A 78 2.927 -6.369 -0.402 1.00 0.00 C ATOM 1085 CZ PHE A 78 3.289 -5.201 -1.045 1.00 0.00 C ATOM 0 H PHE A 78 7.423 -7.034 -1.691 1.00 0.00 H new ATOM 0 HA PHE A 78 6.598 -8.573 0.305 1.00 0.00 H new ATOM 0 HB2 PHE A 78 5.892 -8.840 -2.641 1.00 0.00 H new ATOM 0 HB3 PHE A 78 4.984 -9.628 -1.365 1.00 0.00 H new ATOM 0 HD1 PHE A 78 6.013 -6.318 -2.684 1.00 0.00 H new ATOM 0 HD2 PHE A 78 3.389 -8.425 -0.072 1.00 0.00 H new ATOM 0 HE1 PHE A 78 4.684 -4.274 -2.373 1.00 0.00 H new ATOM 0 HE2 PHE A 78 2.058 -6.385 0.239 1.00 0.00 H new ATOM 0 HZ PHE A 78 2.706 -4.303 -0.905 1.00 0.00 H new ATOM 1095 N MET A 79 7.213 -10.985 0.289 1.00 0.00 N ATOM 1096 CA MET A 79 7.729 -12.346 0.378 1.00 0.00 C ATOM 1097 C MET A 79 6.589 -13.355 0.464 1.00 0.00 C ATOM 1098 O MET A 79 5.455 -12.998 0.780 1.00 0.00 O ATOM 1099 CB MET A 79 8.645 -12.488 1.596 1.00 0.00 C ATOM 1100 CG MET A 79 7.959 -12.165 2.913 1.00 0.00 C ATOM 1101 SD MET A 79 9.122 -12.009 4.282 1.00 0.00 S ATOM 1102 CE MET A 79 8.061 -11.322 5.551 1.00 0.00 C ATOM 0 H MET A 79 6.653 -10.693 1.090 1.00 0.00 H new ATOM 0 HA MET A 79 8.303 -12.550 -0.526 1.00 0.00 H new ATOM 0 HB2 MET A 79 9.028 -13.508 1.636 1.00 0.00 H new ATOM 0 HB3 MET A 79 9.505 -11.830 1.473 1.00 0.00 H new ATOM 0 HG2 MET A 79 7.400 -11.235 2.809 1.00 0.00 H new ATOM 0 HG3 MET A 79 7.236 -12.947 3.143 1.00 0.00 H new ATOM 0 HE1 MET A 79 8.638 -11.168 6.463 1.00 0.00 H new ATOM 0 HE2 MET A 79 7.658 -10.368 5.211 1.00 0.00 H new ATOM 0 HE3 MET A 79 7.241 -12.011 5.752 1.00 0.00 H new ATOM 1112 N GLN A 80 6.899 -14.616 0.180 1.00 0.00 N ATOM 1113 CA GLN A 80 5.899 -15.677 0.225 1.00 0.00 C ATOM 1114 C GLN A 80 4.865 -15.405 1.313 1.00 0.00 C ATOM 1115 O GLN A 80 3.665 -15.561 1.095 1.00 0.00 O ATOM 1116 CB GLN A 80 6.570 -17.029 0.468 1.00 0.00 C ATOM 1117 CG GLN A 80 7.089 -17.688 -0.799 1.00 0.00 C ATOM 1118 CD GLN A 80 7.842 -16.722 -1.693 1.00 0.00 C ATOM 1119 OE1 GLN A 80 7.466 -16.502 -2.844 1.00 0.00 O ATOM 1120 NE2 GLN A 80 8.912 -16.138 -1.165 1.00 0.00 N ATOM 0 H GLN A 80 7.834 -14.928 -0.083 1.00 0.00 H new ATOM 0 HA GLN A 80 5.388 -15.701 -0.738 1.00 0.00 H new ATOM 0 HB2 GLN A 80 7.399 -16.894 1.163 1.00 0.00 H new ATOM 0 HB3 GLN A 80 5.856 -17.698 0.949 1.00 0.00 H new ATOM 0 HG2 GLN A 80 7.745 -18.516 -0.531 1.00 0.00 H new ATOM 0 HG3 GLN A 80 6.251 -18.112 -1.353 1.00 0.00 H new ATOM 0 HE21 GLN A 80 9.188 -16.350 -0.206 1.00 0.00 H new ATOM 0 HE22 GLN A 80 9.458 -15.478 -1.718 1.00 0.00 H new ATOM 1129 N GLY A 81 5.341 -14.997 2.486 1.00 0.00 N ATOM 1130 CA GLY A 81 4.445 -14.711 3.590 1.00 0.00 C ATOM 1131 C GLY A 81 3.304 -13.796 3.190 1.00 0.00 C ATOM 1132 O GLY A 81 2.169 -14.243 3.029 1.00 0.00 O ATOM 0 H GLY A 81 6.331 -14.860 2.691 1.00 0.00 H new ATOM 0 HA2 GLY A 81 4.039 -15.646 3.975 1.00 0.00 H new ATOM 0 HA3 GLY A 81 5.009 -14.250 4.401 1.00 0.00 H new ATOM 1136 N GLU A 82 3.607 -12.511 3.029 1.00 0.00 N ATOM 1137 CA GLU A 82 2.597 -11.531 2.648 1.00 0.00 C ATOM 1138 C GLU A 82 2.072 -11.810 1.242 1.00 0.00 C ATOM 1139 O GLU A 82 0.862 -11.865 1.019 1.00 0.00 O ATOM 1140 CB GLU A 82 3.175 -10.116 2.717 1.00 0.00 C ATOM 1141 CG GLU A 82 2.143 -9.053 3.053 1.00 0.00 C ATOM 1142 CD GLU A 82 2.774 -7.749 3.503 1.00 0.00 C ATOM 1143 OE1 GLU A 82 3.675 -7.251 2.795 1.00 0.00 O ATOM 1144 OE2 GLU A 82 2.368 -7.228 4.562 1.00 0.00 O ATOM 0 H GLU A 82 4.543 -12.125 3.156 1.00 0.00 H new ATOM 0 HA GLU A 82 1.767 -11.611 3.350 1.00 0.00 H new ATOM 0 HB2 GLU A 82 3.966 -10.092 3.466 1.00 0.00 H new ATOM 0 HB3 GLU A 82 3.635 -9.874 1.759 1.00 0.00 H new ATOM 0 HG2 GLU A 82 1.520 -8.868 2.178 1.00 0.00 H new ATOM 0 HG3 GLU A 82 1.486 -9.425 3.839 1.00 0.00 H new ATOM 1151 N ILE A 83 2.991 -11.984 0.298 1.00 0.00 N ATOM 1152 CA ILE A 83 2.621 -12.257 -1.085 1.00 0.00 C ATOM 1153 C ILE A 83 1.355 -13.103 -1.159 1.00 0.00 C ATOM 1154 O ILE A 83 0.522 -12.915 -2.046 1.00 0.00 O ATOM 1155 CB ILE A 83 3.753 -12.982 -1.838 1.00 0.00 C ATOM 1156 CG1 ILE A 83 4.968 -12.063 -1.983 1.00 0.00 C ATOM 1157 CG2 ILE A 83 3.269 -13.449 -3.202 1.00 0.00 C ATOM 1158 CD1 ILE A 83 6.155 -12.731 -2.641 1.00 0.00 C ATOM 0 H ILE A 83 3.996 -11.941 0.466 1.00 0.00 H new ATOM 0 HA ILE A 83 2.439 -11.292 -1.559 1.00 0.00 H new ATOM 0 HB ILE A 83 4.050 -13.858 -1.261 1.00 0.00 H new ATOM 0 HG12 ILE A 83 4.684 -11.188 -2.567 1.00 0.00 H new ATOM 0 HG13 ILE A 83 5.263 -11.706 -0.996 1.00 0.00 H new ATOM 0 HG21 ILE A 83 4.081 -13.959 -3.721 1.00 0.00 H new ATOM 0 HG22 ILE A 83 2.431 -14.135 -3.076 1.00 0.00 H new ATOM 0 HG23 ILE A 83 2.948 -12.588 -3.788 1.00 0.00 H new ATOM 0 HD11 ILE A 83 6.979 -12.021 -2.711 1.00 0.00 H new ATOM 0 HD12 ILE A 83 6.465 -13.590 -2.046 1.00 0.00 H new ATOM 0 HD13 ILE A 83 5.877 -13.064 -3.641 1.00 0.00 H new ATOM 1170 N ALA A 84 1.215 -14.033 -0.221 1.00 0.00 N ATOM 1171 CA ALA A 84 0.048 -14.905 -0.177 1.00 0.00 C ATOM 1172 C ALA A 84 -1.042 -14.319 0.715 1.00 0.00 C ATOM 1173 O ALA A 84 -2.230 -14.408 0.403 1.00 0.00 O ATOM 1174 CB ALA A 84 0.442 -16.291 0.310 1.00 0.00 C ATOM 0 H ALA A 84 1.896 -14.202 0.519 1.00 0.00 H new ATOM 0 HA ALA A 84 -0.351 -14.987 -1.188 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -0.440 -16.931 0.338 1.00 0.00 H new ATOM 0 HB2 ALA A 84 1.180 -16.719 -0.369 1.00 0.00 H new ATOM 0 HB3 ALA A 84 0.869 -16.218 1.310 1.00 0.00 H new ATOM 1180 N THR A 85 -0.630 -13.721 1.829 1.00 0.00 N ATOM 1181 CA THR A 85 -1.571 -13.122 2.767 1.00 0.00 C ATOM 1182 C THR A 85 -2.500 -12.140 2.063 1.00 0.00 C ATOM 1183 O THR A 85 -3.704 -12.117 2.320 1.00 0.00 O ATOM 1184 CB THR A 85 -0.839 -12.391 3.908 1.00 0.00 C ATOM 1185 OG1 THR A 85 -0.019 -13.313 4.634 1.00 0.00 O ATOM 1186 CG2 THR A 85 -1.831 -11.733 4.854 1.00 0.00 C ATOM 0 H THR A 85 0.349 -13.639 2.103 1.00 0.00 H new ATOM 0 HA THR A 85 -2.160 -13.937 3.187 1.00 0.00 H new ATOM 0 HB THR A 85 -0.212 -11.615 3.469 1.00 0.00 H new ATOM 0 HG1 THR A 85 0.718 -13.615 4.063 1.00 0.00 H new ATOM 0 HG21 THR A 85 -1.290 -11.223 5.651 1.00 0.00 H new ATOM 0 HG22 THR A 85 -2.433 -11.010 4.304 1.00 0.00 H new ATOM 0 HG23 THR A 85 -2.482 -12.494 5.286 1.00 0.00 H new ATOM 1194 N ILE A 86 -1.934 -11.331 1.174 1.00 0.00 N ATOM 1195 CA ILE A 86 -2.713 -10.348 0.432 1.00 0.00 C ATOM 1196 C ILE A 86 -3.432 -10.993 -0.749 1.00 0.00 C ATOM 1197 O ILE A 86 -4.658 -10.935 -0.850 1.00 0.00 O ATOM 1198 CB ILE A 86 -1.825 -9.201 -0.087 1.00 0.00 C ATOM 1199 CG1 ILE A 86 -1.106 -8.517 1.077 1.00 0.00 C ATOM 1200 CG2 ILE A 86 -2.660 -8.196 -0.866 1.00 0.00 C ATOM 1201 CD1 ILE A 86 0.070 -7.669 0.647 1.00 0.00 C ATOM 0 H ILE A 86 -0.939 -11.337 0.950 1.00 0.00 H new ATOM 0 HA ILE A 86 -3.450 -9.942 1.125 1.00 0.00 H new ATOM 0 HB ILE A 86 -1.074 -9.617 -0.758 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -1.818 -7.891 1.615 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -0.759 -9.278 1.776 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -2.019 -7.392 -1.226 1.00 0.00 H new ATOM 0 HG22 ILE A 86 -3.130 -8.693 -1.715 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -3.431 -7.782 -0.216 1.00 0.00 H new ATOM 0 HD11 ILE A 86 0.531 -7.215 1.524 1.00 0.00 H new ATOM 0 HD12 ILE A 86 0.801 -8.294 0.135 1.00 0.00 H new ATOM 0 HD13 ILE A 86 -0.274 -6.886 -0.028 1.00 0.00 H new ATOM 1213 N LEU A 87 -2.661 -11.609 -1.638 1.00 0.00 N ATOM 1214 CA LEU A 87 -3.224 -12.268 -2.812 1.00 0.00 C ATOM 1215 C LEU A 87 -4.491 -13.036 -2.450 1.00 0.00 C ATOM 1216 O LEU A 87 -5.530 -12.874 -3.089 1.00 0.00 O ATOM 1217 CB LEU A 87 -2.196 -13.218 -3.429 1.00 0.00 C ATOM 1218 CG LEU A 87 -1.127 -12.571 -4.309 1.00 0.00 C ATOM 1219 CD1 LEU A 87 -0.096 -13.602 -4.743 1.00 0.00 C ATOM 1220 CD2 LEU A 87 -1.763 -11.908 -5.522 1.00 0.00 C ATOM 0 H LEU A 87 -1.645 -11.666 -1.569 1.00 0.00 H new ATOM 0 HA LEU A 87 -3.483 -11.500 -3.541 1.00 0.00 H new ATOM 0 HB2 LEU A 87 -1.697 -13.755 -2.622 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -2.728 -13.960 -4.025 1.00 0.00 H new ATOM 0 HG LEU A 87 -0.620 -11.803 -3.725 1.00 0.00 H new ATOM 0 HD11 LEU A 87 0.657 -13.123 -5.369 1.00 0.00 H new ATOM 0 HD12 LEU A 87 0.383 -14.030 -3.863 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -0.588 -14.393 -5.309 1.00 0.00 H new ATOM 0 HD21 LEU A 87 -0.986 -11.453 -6.137 1.00 0.00 H new ATOM 0 HD22 LEU A 87 -2.297 -12.656 -6.107 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -2.462 -11.139 -5.192 1.00 0.00 H new