USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 465 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 65 CYS SG : rot 110:sc= 0.0851 USER MOD Set 1.2: A 68 CYS SG : rot -41:sc= -0.857 USER MOD Set 1.3: A 81 HIS : no HD1:sc= -8.94! C(o=-13!,f=-14!) USER MOD Set 1.4: A 86 HIS : no HD1:sc= -2.9 X(o=-13,f=-12!) USER MOD Set 2.1: A 64 THR OG1 : rot 34:sc= 1.18 USER MOD Set 2.2: A 71 GLN : amide:sc= 1.21 K(o=2.4,f=1.3) USER MOD Set 3.1: A 37 CYS SG : rot 144:sc= 1.52 USER MOD Set 3.2: A 40 CYS SG : rot -67:sc= -0.14 USER MOD Set 3.3: A 54 HIS : no HE2:sc= -1.13 X(o=0.25,f=-0.2) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.799 K(o=-0.8,f=-2.1) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -0.575 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 GLN :FLIP amide:sc= -0.0263 F(o=-1.5!,f=-0.026) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 121:sc= -0.901 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 MET CE :methyl -169:sc= -0.447 (180deg=-0.984) USER MOD Single : A 66 HIS : no HD1:sc= 0 X(o=0,f=-0.0029) USER MOD Single : A 67 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD Single : A 78 MET CE :methyl 168:sc= -0.0146 (180deg=-0.18) USER MOD Single : A 79 LYS NZ :NH3+ -115:sc= -0.206 (180deg=-1.2) USER MOD Single : A 80 TYR OH : rot 180:sc= 0 USER MOD Single : A 83 MET CE :methyl -166:sc= -0.96 (180deg=-1.07) USER MOD Single : A 85 ASN : amide:sc= 0.519 K(o=0.52,f=0) USER MOD ----------------------------------------------------------------- ATOM 262 N SER A 20 -4.219 9.328 -0.350 1.00 0.00 N ATOM 263 CA SER A 20 -4.949 8.976 -1.562 1.00 0.00 C ATOM 264 C SER A 20 -4.333 7.751 -2.231 1.00 0.00 C ATOM 265 O SER A 20 -3.285 7.259 -1.808 1.00 0.00 O ATOM 266 CB SER A 20 -4.957 10.154 -2.539 1.00 0.00 C ATOM 267 OG SER A 20 -6.065 10.079 -3.418 1.00 0.00 O ATOM 0 HA SER A 20 -5.975 8.738 -1.282 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.992 11.091 -1.983 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.032 10.159 -3.115 1.00 0.00 H new ATOM 0 HG SER A 20 -6.049 10.843 -4.031 1.00 0.00 H new ATOM 273 N LEU A 21 -4.990 7.262 -3.276 1.00 0.00 N ATOM 274 CA LEU A 21 -4.509 6.093 -4.005 1.00 0.00 C ATOM 275 C LEU A 21 -3.039 6.253 -4.379 1.00 0.00 C ATOM 276 O LEU A 21 -2.276 5.288 -4.361 1.00 0.00 O ATOM 277 CB LEU A 21 -5.347 5.873 -5.265 1.00 0.00 C ATOM 278 CG LEU A 21 -6.576 4.977 -5.106 1.00 0.00 C ATOM 279 CD1 LEU A 21 -7.419 4.997 -6.372 1.00 0.00 C ATOM 280 CD2 LEU A 21 -6.159 3.555 -4.763 1.00 0.00 C ATOM 0 H LEU A 21 -5.858 7.657 -3.638 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.607 5.223 -3.355 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.676 6.845 -5.633 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.705 5.442 -6.033 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.180 5.365 -4.286 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.289 4.354 -6.240 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.749 6.016 -6.574 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.824 4.635 -7.211 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.047 2.932 -4.654 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.532 3.157 -5.561 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.599 3.556 -3.828 1.00 0.00 H new ATOM 292 N GLU A 22 -2.649 7.478 -4.717 1.00 0.00 N ATOM 293 CA GLU A 22 -1.269 7.764 -5.094 1.00 0.00 C ATOM 294 C GLU A 22 -0.297 7.225 -4.048 1.00 0.00 C ATOM 295 O GLU A 22 0.545 6.378 -4.347 1.00 0.00 O ATOM 296 CB GLU A 22 -1.066 9.270 -5.267 1.00 0.00 C ATOM 297 CG GLU A 22 -1.566 9.803 -6.599 1.00 0.00 C ATOM 298 CD GLU A 22 -1.999 11.254 -6.522 1.00 0.00 C ATOM 299 OE1 GLU A 22 -1.204 12.087 -6.038 1.00 0.00 O ATOM 300 OE2 GLU A 22 -3.135 11.556 -6.945 1.00 0.00 O ATOM 0 H GLU A 22 -3.269 8.288 -4.738 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.068 7.267 -6.043 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.580 9.792 -4.460 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.005 9.499 -5.169 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.778 9.702 -7.345 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.405 9.195 -6.937 1.00 0.00 H new ATOM 307 N GLU A 23 -0.420 7.722 -2.822 1.00 0.00 N ATOM 308 CA GLU A 23 0.449 7.292 -1.733 1.00 0.00 C ATOM 309 C GLU A 23 0.609 5.774 -1.732 1.00 0.00 C ATOM 310 O GLU A 23 1.708 5.257 -1.539 1.00 0.00 O ATOM 311 CB GLU A 23 -0.113 7.758 -0.388 1.00 0.00 C ATOM 312 CG GLU A 23 0.680 7.259 0.809 1.00 0.00 C ATOM 313 CD GLU A 23 2.009 7.973 0.966 1.00 0.00 C ATOM 314 OE1 GLU A 23 2.927 7.702 0.165 1.00 0.00 O ATOM 315 OE2 GLU A 23 2.129 8.804 1.891 1.00 0.00 O ATOM 0 H GLU A 23 -1.113 8.423 -2.558 1.00 0.00 H new ATOM 0 HA GLU A 23 1.430 7.743 -1.885 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.134 8.848 -0.371 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -1.145 7.418 -0.297 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.089 7.396 1.715 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.857 6.189 0.703 1.00 0.00 H new ATOM 322 N GLN A 24 -0.497 5.069 -1.948 1.00 0.00 N ATOM 323 CA GLN A 24 -0.480 3.611 -1.970 1.00 0.00 C ATOM 324 C GLN A 24 0.470 3.094 -3.046 1.00 0.00 C ATOM 325 O GLN A 24 1.434 2.389 -2.749 1.00 0.00 O ATOM 326 CB GLN A 24 -1.889 3.067 -2.213 1.00 0.00 C ATOM 327 CG GLN A 24 -2.901 3.513 -1.170 1.00 0.00 C ATOM 328 CD GLN A 24 -4.293 2.976 -1.441 1.00 0.00 C ATOM 329 OE1 GLN A 24 -5.257 3.736 -1.531 1.00 0.00 O ATOM 330 NE2 GLN A 24 -4.404 1.660 -1.573 1.00 0.00 N ATOM 0 H GLN A 24 -1.415 5.483 -2.110 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.126 3.262 -1.000 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.229 3.388 -3.198 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.851 1.978 -2.228 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.573 3.181 -0.185 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.934 4.602 -1.144 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.578 1.068 -1.491 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.316 1.241 -1.757 1.00 0.00 H new ATOM 339 N TRP A 25 0.191 3.450 -4.294 1.00 0.00 N ATOM 340 CA TRP A 25 1.020 3.021 -5.415 1.00 0.00 C ATOM 341 C TRP A 25 2.497 3.258 -5.120 1.00 0.00 C ATOM 342 O TRP A 25 3.321 2.354 -5.263 1.00 0.00 O ATOM 343 CB TRP A 25 0.616 3.764 -6.689 1.00 0.00 C ATOM 344 CG TRP A 25 -0.835 3.611 -7.031 1.00 0.00 C ATOM 345 CD1 TRP A 25 -1.602 2.493 -6.867 1.00 0.00 C ATOM 346 CD2 TRP A 25 -1.692 4.609 -7.596 1.00 0.00 C ATOM 347 NE1 TRP A 25 -2.884 2.736 -7.297 1.00 0.00 N ATOM 348 CE2 TRP A 25 -2.966 4.027 -7.748 1.00 0.00 C ATOM 349 CE3 TRP A 25 -1.508 5.938 -7.987 1.00 0.00 C ATOM 350 CZ2 TRP A 25 -4.046 4.729 -8.275 1.00 0.00 C ATOM 351 CZ3 TRP A 25 -2.582 6.633 -8.510 1.00 0.00 C ATOM 352 CH2 TRP A 25 -3.838 6.028 -8.649 1.00 0.00 C ATOM 0 H TRP A 25 -0.603 4.035 -4.556 1.00 0.00 H new ATOM 0 HA TRP A 25 0.864 1.952 -5.562 1.00 0.00 H new ATOM 0 HB2 TRP A 25 0.844 4.823 -6.571 1.00 0.00 H new ATOM 0 HB3 TRP A 25 1.218 3.399 -7.521 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -1.252 1.556 -6.459 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -3.651 2.064 -7.283 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.544 6.413 -7.882 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -5.015 4.264 -8.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -2.451 7.660 -8.817 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -4.658 6.599 -9.060 1.00 0.00 H new ATOM 363 N TYR A 26 2.826 4.477 -4.707 1.00 0.00 N ATOM 364 CA TYR A 26 4.205 4.832 -4.394 1.00 0.00 C ATOM 365 C TYR A 26 4.892 3.716 -3.614 1.00 0.00 C ATOM 366 O TYR A 26 5.999 3.296 -3.953 1.00 0.00 O ATOM 367 CB TYR A 26 4.248 6.133 -3.590 1.00 0.00 C ATOM 368 CG TYR A 26 5.636 6.510 -3.124 1.00 0.00 C ATOM 369 CD1 TYR A 26 6.571 7.029 -4.012 1.00 0.00 C ATOM 370 CD2 TYR A 26 6.013 6.347 -1.797 1.00 0.00 C ATOM 371 CE1 TYR A 26 7.840 7.375 -3.591 1.00 0.00 C ATOM 372 CE2 TYR A 26 7.280 6.692 -1.367 1.00 0.00 C ATOM 373 CZ TYR A 26 8.190 7.205 -2.267 1.00 0.00 C ATOM 374 OH TYR A 26 9.453 7.548 -1.843 1.00 0.00 O ATOM 0 H TYR A 26 2.156 5.236 -4.581 1.00 0.00 H new ATOM 0 HA TYR A 26 4.739 4.975 -5.334 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.847 6.942 -4.201 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.596 6.036 -2.722 1.00 0.00 H new ATOM 0 HD1 TYR A 26 6.300 7.164 -5.049 1.00 0.00 H new ATOM 0 HD2 TYR A 26 5.304 5.944 -1.089 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.555 7.776 -4.294 1.00 0.00 H new ATOM 0 HE2 TYR A 26 7.556 6.561 -0.331 1.00 0.00 H new ATOM 0 HH TYR A 26 9.536 7.367 -0.883 1.00 0.00 H new ATOM 384 N LEU A 27 4.226 3.238 -2.569 1.00 0.00 N ATOM 385 CA LEU A 27 4.771 2.168 -1.739 1.00 0.00 C ATOM 386 C LEU A 27 5.159 0.963 -2.590 1.00 0.00 C ATOM 387 O LEU A 27 6.297 0.499 -2.542 1.00 0.00 O ATOM 388 CB LEU A 27 3.752 1.751 -0.677 1.00 0.00 C ATOM 389 CG LEU A 27 3.293 2.850 0.281 1.00 0.00 C ATOM 390 CD1 LEU A 27 1.990 2.457 0.960 1.00 0.00 C ATOM 391 CD2 LEU A 27 4.370 3.138 1.318 1.00 0.00 C ATOM 0 H LEU A 27 3.308 3.574 -2.276 1.00 0.00 H new ATOM 0 HA LEU A 27 5.667 2.544 -1.246 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.875 1.348 -1.183 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.182 0.940 -0.089 1.00 0.00 H new ATOM 0 HG LEU A 27 3.119 3.758 -0.296 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.679 3.252 1.638 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.219 2.302 0.205 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.137 1.536 1.524 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.026 3.923 1.992 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.575 2.233 1.890 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.281 3.464 0.816 1.00 0.00 H new ATOM 403 N GLU A 28 4.204 0.463 -3.368 1.00 0.00 N ATOM 404 CA GLU A 28 4.447 -0.688 -4.230 1.00 0.00 C ATOM 405 C GLU A 28 5.759 -0.528 -4.994 1.00 0.00 C ATOM 406 O GLU A 28 6.361 -1.511 -5.426 1.00 0.00 O ATOM 407 CB GLU A 28 3.290 -0.869 -5.215 1.00 0.00 C ATOM 408 CG GLU A 28 3.253 -2.242 -5.864 1.00 0.00 C ATOM 409 CD GLU A 28 2.729 -3.315 -4.929 1.00 0.00 C ATOM 410 OE1 GLU A 28 1.494 -3.415 -4.773 1.00 0.00 O ATOM 411 OE2 GLU A 28 3.554 -4.055 -4.354 1.00 0.00 O ATOM 0 H GLU A 28 3.256 0.836 -3.419 1.00 0.00 H new ATOM 0 HA GLU A 28 4.519 -1.574 -3.599 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.349 -0.698 -4.692 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.365 -0.110 -5.994 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.625 -2.202 -6.754 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.256 -2.511 -6.194 1.00 0.00 H new ATOM 418 N ILE A 29 6.195 0.717 -5.156 1.00 0.00 N ATOM 419 CA ILE A 29 7.434 1.006 -5.866 1.00 0.00 C ATOM 420 C ILE A 29 8.622 1.034 -4.909 1.00 0.00 C ATOM 421 O ILE A 29 9.678 0.470 -5.196 1.00 0.00 O ATOM 422 CB ILE A 29 7.356 2.351 -6.610 1.00 0.00 C ATOM 423 CG1 ILE A 29 6.131 2.382 -7.526 1.00 0.00 C ATOM 424 CG2 ILE A 29 8.628 2.589 -7.410 1.00 0.00 C ATOM 425 CD1 ILE A 29 5.723 3.778 -7.942 1.00 0.00 C ATOM 0 H ILE A 29 5.708 1.542 -4.805 1.00 0.00 H new ATOM 0 HA ILE A 29 7.575 0.206 -6.593 1.00 0.00 H new ATOM 0 HB ILE A 29 7.257 3.150 -5.875 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.340 1.792 -8.418 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.294 1.904 -7.017 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.557 3.544 -7.930 1.00 0.00 H new ATOM 0 HG22 ILE A 29 9.484 2.606 -6.736 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.755 1.788 -8.138 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.848 3.724 -8.590 1.00 0.00 H new ATOM 0 HD12 ILE A 29 5.482 4.366 -7.056 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.544 4.252 -8.480 1.00 0.00 H new ATOM 437 N VAL A 30 8.441 1.695 -3.770 1.00 0.00 N ATOM 438 CA VAL A 30 9.496 1.795 -2.769 1.00 0.00 C ATOM 439 C VAL A 30 9.768 0.443 -2.120 1.00 0.00 C ATOM 440 O VAL A 30 10.794 0.252 -1.466 1.00 0.00 O ATOM 441 CB VAL A 30 9.135 2.815 -1.673 1.00 0.00 C ATOM 442 CG1 VAL A 30 8.440 4.026 -2.277 1.00 0.00 C ATOM 443 CG2 VAL A 30 8.262 2.166 -0.609 1.00 0.00 C ATOM 0 H VAL A 30 7.574 2.169 -3.518 1.00 0.00 H new ATOM 0 HA VAL A 30 10.393 2.133 -3.288 1.00 0.00 H new ATOM 0 HB VAL A 30 10.056 3.154 -1.199 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.193 4.735 -1.487 1.00 0.00 H new ATOM 0 HG12 VAL A 30 9.103 4.503 -2.999 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.526 3.708 -2.778 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.016 2.901 0.158 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.344 1.798 -1.067 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.800 1.334 -0.155 1.00 0.00 H new ATOM 453 N ASP A 31 8.844 -0.493 -2.306 1.00 0.00 N ATOM 454 CA ASP A 31 8.985 -1.830 -1.740 1.00 0.00 C ATOM 455 C ASP A 31 9.415 -2.830 -2.808 1.00 0.00 C ATOM 456 O ASP A 31 10.221 -3.723 -2.549 1.00 0.00 O ATOM 457 CB ASP A 31 7.668 -2.279 -1.104 1.00 0.00 C ATOM 458 CG ASP A 31 7.880 -3.237 0.051 1.00 0.00 C ATOM 459 OD1 ASP A 31 8.883 -3.981 0.028 1.00 0.00 O ATOM 460 OD2 ASP A 31 7.043 -3.245 0.978 1.00 0.00 O ATOM 0 H ASP A 31 7.989 -0.351 -2.844 1.00 0.00 H new ATOM 0 HA ASP A 31 9.757 -1.793 -0.971 1.00 0.00 H new ATOM 0 HB2 ASP A 31 7.122 -1.404 -0.751 1.00 0.00 H new ATOM 0 HB3 ASP A 31 7.047 -2.759 -1.861 1.00 0.00 H new ATOM 465 N LYS A 32 8.870 -2.675 -4.010 1.00 0.00 N ATOM 466 CA LYS A 32 9.197 -3.563 -5.119 1.00 0.00 C ATOM 467 C LYS A 32 9.975 -2.820 -6.201 1.00 0.00 C ATOM 468 O LYS A 32 11.019 -3.284 -6.657 1.00 0.00 O ATOM 469 CB LYS A 32 7.920 -4.160 -5.714 1.00 0.00 C ATOM 470 CG LYS A 32 6.949 -4.683 -4.670 1.00 0.00 C ATOM 471 CD LYS A 32 7.541 -5.846 -3.891 1.00 0.00 C ATOM 472 CE LYS A 32 6.991 -5.904 -2.474 1.00 0.00 C ATOM 473 NZ LYS A 32 7.713 -6.905 -1.640 1.00 0.00 N ATOM 0 H LYS A 32 8.199 -1.942 -4.241 1.00 0.00 H new ATOM 0 HA LYS A 32 9.823 -4.368 -4.734 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.420 -3.401 -6.315 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.189 -4.974 -6.388 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.685 -3.880 -3.982 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.027 -5.001 -5.156 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.321 -6.781 -4.407 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.626 -5.748 -3.858 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.072 -4.920 -2.012 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.931 -6.155 -2.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.309 -6.915 -0.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.614 -7.848 -2.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.720 -6.652 -1.588 1.00 0.00 H new ATOM 487 N GLY A 33 9.459 -1.663 -6.606 1.00 0.00 N ATOM 488 CA GLY A 33 10.120 -0.875 -7.629 1.00 0.00 C ATOM 489 C GLY A 33 9.174 -0.453 -8.737 1.00 0.00 C ATOM 490 O GLY A 33 9.560 0.283 -9.645 1.00 0.00 O ATOM 0 H GLY A 33 8.596 -1.258 -6.244 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.559 0.012 -7.173 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.940 -1.453 -8.056 1.00 0.00 H new ATOM 494 N SER A 34 7.933 -0.922 -8.663 1.00 0.00 N ATOM 495 CA SER A 34 6.931 -0.593 -9.670 1.00 0.00 C ATOM 496 C SER A 34 5.528 -0.921 -9.168 1.00 0.00 C ATOM 497 O SER A 34 5.345 -1.815 -8.342 1.00 0.00 O ATOM 498 CB SER A 34 7.211 -1.355 -10.967 1.00 0.00 C ATOM 499 OG SER A 34 6.906 -2.732 -10.825 1.00 0.00 O ATOM 0 H SER A 34 7.597 -1.531 -7.917 1.00 0.00 H new ATOM 0 HA SER A 34 6.987 0.478 -9.866 1.00 0.00 H new ATOM 0 HB2 SER A 34 6.619 -0.930 -11.777 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.259 -1.238 -11.242 1.00 0.00 H new ATOM 0 HG SER A 34 7.092 -3.197 -11.668 1.00 0.00 H new ATOM 505 N VAL A 35 4.539 -0.189 -9.673 1.00 0.00 N ATOM 506 CA VAL A 35 3.152 -0.401 -9.277 1.00 0.00 C ATOM 507 C VAL A 35 2.332 -0.967 -10.431 1.00 0.00 C ATOM 508 O VAL A 35 2.631 -0.719 -11.599 1.00 0.00 O ATOM 509 CB VAL A 35 2.500 0.907 -8.792 1.00 0.00 C ATOM 510 CG1 VAL A 35 2.563 1.970 -9.878 1.00 0.00 C ATOM 511 CG2 VAL A 35 1.063 0.658 -8.361 1.00 0.00 C ATOM 0 H VAL A 35 4.673 0.556 -10.357 1.00 0.00 H new ATOM 0 HA VAL A 35 3.163 -1.118 -8.456 1.00 0.00 H new ATOM 0 HB VAL A 35 3.056 1.271 -7.928 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.097 2.887 -9.517 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.604 2.168 -10.134 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.033 1.618 -10.763 1.00 0.00 H new ATOM 0 HG21 VAL A 35 0.618 1.593 -8.021 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.492 0.270 -9.205 1.00 0.00 H new ATOM 0 HG23 VAL A 35 1.048 -0.068 -7.548 1.00 0.00 H new ATOM 521 N SER A 36 1.295 -1.728 -10.096 1.00 0.00 N ATOM 522 CA SER A 36 0.433 -2.333 -11.104 1.00 0.00 C ATOM 523 C SER A 36 -0.760 -1.432 -11.409 1.00 0.00 C ATOM 524 O SER A 36 -1.240 -0.703 -10.541 1.00 0.00 O ATOM 525 CB SER A 36 -0.056 -3.704 -10.632 1.00 0.00 C ATOM 526 OG SER A 36 -1.141 -4.158 -11.423 1.00 0.00 O ATOM 0 H SER A 36 1.031 -1.940 -9.134 1.00 0.00 H new ATOM 0 HA SER A 36 1.015 -2.458 -12.017 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.762 -4.423 -10.684 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.363 -3.645 -9.588 1.00 0.00 H new ATOM 0 HG SER A 36 -1.434 -5.037 -11.103 1.00 0.00 H new ATOM 532 N CYS A 37 -1.235 -1.489 -12.649 1.00 0.00 N ATOM 533 CA CYS A 37 -2.371 -0.680 -13.071 1.00 0.00 C ATOM 534 C CYS A 37 -3.596 -0.969 -12.208 1.00 0.00 C ATOM 535 O CYS A 37 -4.116 -2.084 -12.178 1.00 0.00 O ATOM 536 CB CYS A 37 -2.696 -0.947 -14.542 1.00 0.00 C ATOM 537 SG CYS A 37 -3.988 0.139 -15.228 1.00 0.00 S ATOM 0 H CYS A 37 -0.850 -2.088 -13.379 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.102 0.369 -12.950 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.787 -0.829 -15.131 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.013 -1.984 -14.650 1.00 0.00 H new ATOM 0 HG CYS A 37 -3.702 0.428 -16.463 1.00 0.00 H new ATOM 542 N PRO A 38 -4.068 0.060 -11.488 1.00 0.00 N ATOM 543 CA PRO A 38 -5.237 -0.058 -10.611 1.00 0.00 C ATOM 544 C PRO A 38 -6.534 -0.233 -11.394 1.00 0.00 C ATOM 545 O PRO A 38 -7.614 -0.333 -10.813 1.00 0.00 O ATOM 546 CB PRO A 38 -5.246 1.271 -9.851 1.00 0.00 C ATOM 547 CG PRO A 38 -4.538 2.225 -10.749 1.00 0.00 C ATOM 548 CD PRO A 38 -3.498 1.417 -11.475 1.00 0.00 C ATOM 0 HA PRO A 38 -5.175 -0.934 -9.965 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -6.264 1.602 -9.645 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -4.739 1.181 -8.890 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -5.232 2.689 -11.450 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -4.077 3.030 -10.177 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.330 1.792 -12.485 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -2.537 1.444 -10.961 1.00 0.00 H new ATOM 556 N THR A 39 -6.420 -0.269 -12.719 1.00 0.00 N ATOM 557 CA THR A 39 -7.583 -0.431 -13.582 1.00 0.00 C ATOM 558 C THR A 39 -7.626 -1.828 -14.190 1.00 0.00 C ATOM 559 O THR A 39 -8.599 -2.562 -14.017 1.00 0.00 O ATOM 560 CB THR A 39 -7.590 0.611 -14.716 1.00 0.00 C ATOM 561 OG1 THR A 39 -7.329 1.915 -14.184 1.00 0.00 O ATOM 562 CG2 THR A 39 -8.928 0.613 -15.441 1.00 0.00 C ATOM 0 H THR A 39 -5.533 -0.188 -13.217 1.00 0.00 H new ATOM 0 HA THR A 39 -8.464 -0.283 -12.957 1.00 0.00 H new ATOM 0 HB THR A 39 -6.809 0.346 -15.428 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.333 2.572 -14.911 1.00 0.00 H new ATOM 0 HG21 THR A 39 -8.909 1.357 -16.238 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.111 -0.373 -15.869 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.723 0.856 -14.736 1.00 0.00 H new ATOM 570 N CYS A 40 -6.565 -2.190 -14.904 1.00 0.00 N ATOM 571 CA CYS A 40 -6.480 -3.500 -15.539 1.00 0.00 C ATOM 572 C CYS A 40 -5.671 -4.469 -14.681 1.00 0.00 C ATOM 573 O CYS A 40 -5.917 -5.674 -14.691 1.00 0.00 O ATOM 574 CB CYS A 40 -5.846 -3.377 -16.926 1.00 0.00 C ATOM 575 SG CYS A 40 -4.096 -2.874 -16.901 1.00 0.00 S ATOM 0 H CYS A 40 -5.752 -1.594 -15.057 1.00 0.00 H new ATOM 0 HA CYS A 40 -7.492 -3.893 -15.643 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.930 -4.335 -17.439 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.413 -2.652 -17.510 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.001 -1.656 -16.456 1.00 0.00 H new ATOM 580 N GLN A 41 -4.706 -3.932 -13.942 1.00 0.00 N ATOM 581 CA GLN A 41 -3.861 -4.749 -13.079 1.00 0.00 C ATOM 582 C GLN A 41 -3.081 -5.775 -13.895 1.00 0.00 C ATOM 583 O GLN A 41 -2.987 -6.942 -13.516 1.00 0.00 O ATOM 584 CB GLN A 41 -4.709 -5.459 -12.023 1.00 0.00 C ATOM 585 CG GLN A 41 -5.498 -4.508 -11.137 1.00 0.00 C ATOM 586 CD GLN A 41 -6.025 -5.180 -9.884 1.00 0.00 C ATOM 587 OE1 GLN A 41 -6.169 -4.407 -8.814 1.00 0.00 O flip ATOM 588 NE2 GLN A 41 -6.300 -6.380 -9.878 1.00 0.00 N flip ATOM 0 H GLN A 41 -4.490 -2.935 -13.923 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.150 -4.090 -12.581 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -5.402 -6.137 -12.521 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -4.059 -6.070 -11.397 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -4.862 -3.669 -10.855 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -6.334 -4.098 -11.704 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -6.174 -6.936 -10.724 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -6.654 -6.818 -9.027 1.00 0.00 H new ATOM 597 N ALA A 42 -2.524 -5.331 -15.018 1.00 0.00 N ATOM 598 CA ALA A 42 -1.751 -6.210 -15.886 1.00 0.00 C ATOM 599 C ALA A 42 -0.364 -5.636 -16.154 1.00 0.00 C ATOM 600 O ALA A 42 0.641 -6.339 -16.050 1.00 0.00 O ATOM 601 CB ALA A 42 -2.490 -6.442 -17.195 1.00 0.00 C ATOM 0 H ALA A 42 -2.594 -4.368 -15.347 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.628 -7.166 -15.377 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.901 -7.100 -17.834 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.456 -6.904 -16.991 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.643 -5.488 -17.700 1.00 0.00 H new ATOM 607 N VAL A 43 -0.316 -4.353 -16.500 1.00 0.00 N ATOM 608 CA VAL A 43 0.948 -3.684 -16.783 1.00 0.00 C ATOM 609 C VAL A 43 1.099 -2.419 -15.946 1.00 0.00 C ATOM 610 O VAL A 43 0.112 -1.782 -15.581 1.00 0.00 O ATOM 611 CB VAL A 43 1.068 -3.318 -18.274 1.00 0.00 C ATOM 612 CG1 VAL A 43 0.977 -4.566 -19.139 1.00 0.00 C ATOM 613 CG2 VAL A 43 -0.002 -2.310 -18.663 1.00 0.00 C ATOM 0 H VAL A 43 -1.138 -3.756 -16.591 1.00 0.00 H new ATOM 0 HA VAL A 43 1.742 -4.384 -16.524 1.00 0.00 H new ATOM 0 HB VAL A 43 2.043 -2.860 -18.441 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.064 -4.288 -20.189 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.784 -5.250 -18.877 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.018 -5.056 -18.971 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.098 -2.063 -19.720 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.988 -2.738 -18.482 1.00 0.00 H new ATOM 0 HG23 VAL A 43 0.116 -1.406 -18.066 1.00 0.00 H new ATOM 623 N GLY A 44 2.344 -2.059 -15.647 1.00 0.00 N ATOM 624 CA GLY A 44 2.602 -0.870 -14.855 1.00 0.00 C ATOM 625 C GLY A 44 3.954 -0.255 -15.157 1.00 0.00 C ATOM 626 O GLY A 44 4.672 -0.722 -16.042 1.00 0.00 O ATOM 0 H GLY A 44 3.178 -2.569 -15.939 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.821 -0.134 -15.045 1.00 0.00 H new ATOM 0 HA3 GLY A 44 2.550 -1.124 -13.796 1.00 0.00 H new ATOM 630 N ARG A 45 4.302 0.796 -14.421 1.00 0.00 N ATOM 631 CA ARG A 45 5.576 1.477 -14.617 1.00 0.00 C ATOM 632 C ARG A 45 6.374 1.522 -13.317 1.00 0.00 C ATOM 633 O ARG A 45 5.806 1.474 -12.225 1.00 0.00 O ATOM 634 CB ARG A 45 5.345 2.897 -15.135 1.00 0.00 C ATOM 635 CG ARG A 45 6.371 3.345 -16.163 1.00 0.00 C ATOM 636 CD ARG A 45 7.559 4.028 -15.504 1.00 0.00 C ATOM 637 NE ARG A 45 8.748 3.997 -16.352 1.00 0.00 N ATOM 638 CZ ARG A 45 9.159 5.030 -17.079 1.00 0.00 C ATOM 639 NH1 ARG A 45 8.482 6.169 -17.060 1.00 0.00 N ATOM 640 NH2 ARG A 45 10.251 4.925 -17.826 1.00 0.00 N ATOM 0 H ARG A 45 3.720 1.194 -13.684 1.00 0.00 H new ATOM 0 HA ARG A 45 6.149 0.917 -15.356 1.00 0.00 H new ATOM 0 HB2 ARG A 45 4.350 2.956 -15.577 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.361 3.589 -14.293 1.00 0.00 H new ATOM 0 HG2 ARG A 45 6.716 2.483 -16.734 1.00 0.00 H new ATOM 0 HG3 ARG A 45 5.903 4.029 -16.871 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.302 5.063 -15.277 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.778 3.539 -14.555 1.00 0.00 H new ATOM 0 HE ARG A 45 9.292 3.135 -16.388 1.00 0.00 H new ATOM 0 HH11 ARG A 45 7.643 6.254 -16.486 1.00 0.00 H new ATOM 0 HH12 ARG A 45 8.800 6.961 -17.619 1.00 0.00 H new ATOM 0 HH21 ARG A 45 10.776 4.050 -17.842 1.00 0.00 H new ATOM 0 HH22 ARG A 45 10.566 5.719 -18.384 1.00 0.00 H new ATOM 654 N LYS A 46 7.694 1.613 -13.441 1.00 0.00 N ATOM 655 CA LYS A 46 8.571 1.665 -12.277 1.00 0.00 C ATOM 656 C LYS A 46 8.414 2.990 -11.537 1.00 0.00 C ATOM 657 O LYS A 46 9.079 3.232 -10.529 1.00 0.00 O ATOM 658 CB LYS A 46 10.028 1.476 -12.703 1.00 0.00 C ATOM 659 CG LYS A 46 10.398 0.029 -12.981 1.00 0.00 C ATOM 660 CD LYS A 46 11.772 -0.083 -13.620 1.00 0.00 C ATOM 661 CE LYS A 46 12.093 -1.519 -14.003 1.00 0.00 C ATOM 662 NZ LYS A 46 12.701 -2.272 -12.871 1.00 0.00 N ATOM 0 H LYS A 46 8.180 1.652 -14.337 1.00 0.00 H new ATOM 0 HA LYS A 46 8.288 0.857 -11.603 1.00 0.00 H new ATOM 0 HB2 LYS A 46 10.216 2.069 -13.598 1.00 0.00 H new ATOM 0 HB3 LYS A 46 10.680 1.865 -11.921 1.00 0.00 H new ATOM 0 HG2 LYS A 46 10.382 -0.537 -12.050 1.00 0.00 H new ATOM 0 HG3 LYS A 46 9.652 -0.418 -13.639 1.00 0.00 H new ATOM 0 HD2 LYS A 46 11.815 0.549 -14.507 1.00 0.00 H new ATOM 0 HD3 LYS A 46 12.528 0.288 -12.928 1.00 0.00 H new ATOM 0 HE2 LYS A 46 11.181 -2.021 -14.325 1.00 0.00 H new ATOM 0 HE3 LYS A 46 12.777 -1.524 -14.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 12.905 -3.246 -13.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 13.585 -1.807 -12.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 12.038 -2.289 -12.070 1.00 0.00 H new ATOM 676 N THR A 47 7.529 3.844 -12.042 1.00 0.00 N ATOM 677 CA THR A 47 7.285 5.143 -11.428 1.00 0.00 C ATOM 678 C THR A 47 5.814 5.531 -11.529 1.00 0.00 C ATOM 679 O THR A 47 5.065 4.960 -12.322 1.00 0.00 O ATOM 680 CB THR A 47 8.140 6.244 -12.084 1.00 0.00 C ATOM 681 OG1 THR A 47 8.409 5.907 -13.450 1.00 0.00 O ATOM 682 CG2 THR A 47 9.451 6.429 -11.335 1.00 0.00 C ATOM 0 H THR A 47 6.969 3.659 -12.875 1.00 0.00 H new ATOM 0 HA THR A 47 7.564 5.054 -10.378 1.00 0.00 H new ATOM 0 HB THR A 47 7.581 7.179 -12.044 1.00 0.00 H new ATOM 0 HG1 THR A 47 8.059 6.610 -14.036 1.00 0.00 H new ATOM 0 HG21 THR A 47 10.038 7.211 -11.816 1.00 0.00 H new ATOM 0 HG22 THR A 47 9.244 6.714 -10.303 1.00 0.00 H new ATOM 0 HG23 THR A 47 10.012 5.495 -11.348 1.00 0.00 H new ATOM 690 N ILE A 48 5.408 6.505 -10.722 1.00 0.00 N ATOM 691 CA ILE A 48 4.026 6.969 -10.722 1.00 0.00 C ATOM 692 C ILE A 48 3.687 7.685 -12.025 1.00 0.00 C ATOM 693 O ILE A 48 2.822 7.243 -12.780 1.00 0.00 O ATOM 694 CB ILE A 48 3.752 7.919 -9.541 1.00 0.00 C ATOM 695 CG1 ILE A 48 4.092 7.233 -8.216 1.00 0.00 C ATOM 696 CG2 ILE A 48 2.299 8.371 -9.551 1.00 0.00 C ATOM 697 CD1 ILE A 48 2.945 6.436 -7.636 1.00 0.00 C ATOM 0 H ILE A 48 6.016 6.988 -10.060 1.00 0.00 H new ATOM 0 HA ILE A 48 3.396 6.085 -10.621 1.00 0.00 H new ATOM 0 HB ILE A 48 4.387 8.798 -9.647 1.00 0.00 H new ATOM 0 HG12 ILE A 48 4.944 6.570 -8.368 1.00 0.00 H new ATOM 0 HG13 ILE A 48 4.400 7.989 -7.494 1.00 0.00 H new ATOM 0 HG21 ILE A 48 2.121 9.042 -8.710 1.00 0.00 H new ATOM 0 HG22 ILE A 48 2.087 8.894 -10.484 1.00 0.00 H new ATOM 0 HG23 ILE A 48 1.647 7.502 -9.466 1.00 0.00 H new ATOM 0 HD11 ILE A 48 3.258 5.978 -6.698 1.00 0.00 H new ATOM 0 HD12 ILE A 48 2.099 7.098 -7.452 1.00 0.00 H new ATOM 0 HD13 ILE A 48 2.651 5.657 -8.340 1.00 0.00 H new ATOM 709 N GLU A 49 4.377 8.792 -12.282 1.00 0.00 N ATOM 710 CA GLU A 49 4.149 9.569 -13.495 1.00 0.00 C ATOM 711 C GLU A 49 3.940 8.652 -14.697 1.00 0.00 C ATOM 712 O GLU A 49 2.903 8.701 -15.357 1.00 0.00 O ATOM 713 CB GLU A 49 5.328 10.508 -13.755 1.00 0.00 C ATOM 714 CG GLU A 49 4.959 11.739 -14.566 1.00 0.00 C ATOM 715 CD GLU A 49 4.969 11.478 -16.060 1.00 0.00 C ATOM 716 OE1 GLU A 49 4.284 10.533 -16.503 1.00 0.00 O ATOM 717 OE2 GLU A 49 5.663 12.220 -16.786 1.00 0.00 O ATOM 0 H GLU A 49 5.098 9.171 -11.667 1.00 0.00 H new ATOM 0 HA GLU A 49 3.246 10.163 -13.351 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.747 10.825 -12.800 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.110 9.959 -14.279 1.00 0.00 H new ATOM 0 HG2 GLU A 49 3.969 12.083 -14.268 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.658 12.543 -14.337 1.00 0.00 H new ATOM 724 N GLY A 50 4.935 7.815 -14.975 1.00 0.00 N ATOM 725 CA GLY A 50 4.842 6.899 -16.097 1.00 0.00 C ATOM 726 C GLY A 50 3.514 6.169 -16.142 1.00 0.00 C ATOM 727 O GLY A 50 2.881 6.080 -17.194 1.00 0.00 O ATOM 0 H GLY A 50 5.803 7.755 -14.443 1.00 0.00 H new ATOM 0 HA2 GLY A 50 4.980 7.452 -17.026 1.00 0.00 H new ATOM 0 HA3 GLY A 50 5.651 6.171 -16.036 1.00 0.00 H new ATOM 731 N LEU A 51 3.091 5.644 -14.997 1.00 0.00 N ATOM 732 CA LEU A 51 1.829 4.917 -14.909 1.00 0.00 C ATOM 733 C LEU A 51 0.651 5.829 -15.231 1.00 0.00 C ATOM 734 O LEU A 51 -0.356 5.390 -15.788 1.00 0.00 O ATOM 735 CB LEU A 51 1.659 4.319 -13.511 1.00 0.00 C ATOM 736 CG LEU A 51 0.258 3.815 -13.163 1.00 0.00 C ATOM 737 CD1 LEU A 51 0.108 2.350 -13.542 1.00 0.00 C ATOM 738 CD2 LEU A 51 -0.028 4.017 -11.682 1.00 0.00 C ATOM 0 H LEU A 51 3.603 5.708 -14.117 1.00 0.00 H new ATOM 0 HA LEU A 51 1.851 4.111 -15.642 1.00 0.00 H new ATOM 0 HB2 LEU A 51 2.359 3.490 -13.405 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.945 5.073 -12.778 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.468 4.393 -13.735 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.895 2.009 -13.287 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.269 2.233 -14.614 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.842 1.756 -12.998 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -1.029 3.653 -11.452 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.703 3.465 -11.092 1.00 0.00 H new ATOM 0 HD23 LEU A 51 0.037 5.078 -11.440 1.00 0.00 H new ATOM 750 N LYS A 52 0.783 7.104 -14.879 1.00 0.00 N ATOM 751 CA LYS A 52 -0.269 8.081 -15.133 1.00 0.00 C ATOM 752 C LYS A 52 -0.595 8.156 -16.621 1.00 0.00 C ATOM 753 O LYS A 52 -1.757 8.283 -17.008 1.00 0.00 O ATOM 754 CB LYS A 52 0.154 9.461 -14.623 1.00 0.00 C ATOM 755 CG LYS A 52 0.526 9.477 -13.150 1.00 0.00 C ATOM 756 CD LYS A 52 -0.702 9.619 -12.266 1.00 0.00 C ATOM 757 CE LYS A 52 -0.373 10.336 -10.966 1.00 0.00 C ATOM 758 NZ LYS A 52 -1.585 10.933 -10.340 1.00 0.00 N ATOM 0 H LYS A 52 1.609 7.485 -14.417 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.164 7.761 -14.599 1.00 0.00 H new ATOM 0 HB2 LYS A 52 1.005 9.810 -15.208 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.660 10.167 -14.791 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.053 8.557 -12.897 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.212 10.301 -12.956 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -1.475 10.170 -12.801 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.109 8.632 -12.046 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.087 9.634 -10.270 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.360 11.120 -11.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.319 11.413 -9.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.010 11.622 -10.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.274 10.182 -10.132 1.00 0.00 H new ATOM 772 N LYS A 53 0.438 8.075 -17.453 1.00 0.00 N ATOM 773 CA LYS A 53 0.263 8.130 -18.899 1.00 0.00 C ATOM 774 C LYS A 53 -0.447 6.880 -19.410 1.00 0.00 C ATOM 775 O LYS A 53 -1.208 6.936 -20.376 1.00 0.00 O ATOM 776 CB LYS A 53 1.619 8.279 -19.593 1.00 0.00 C ATOM 777 CG LYS A 53 1.520 8.808 -21.013 1.00 0.00 C ATOM 778 CD LYS A 53 2.731 9.650 -21.380 1.00 0.00 C ATOM 779 CE LYS A 53 2.416 10.617 -22.511 1.00 0.00 C ATOM 780 NZ LYS A 53 1.924 11.926 -22.000 1.00 0.00 N ATOM 0 H LYS A 53 1.406 7.971 -17.150 1.00 0.00 H new ATOM 0 HA LYS A 53 -0.354 8.998 -19.132 1.00 0.00 H new ATOM 0 HB2 LYS A 53 2.246 8.951 -19.007 1.00 0.00 H new ATOM 0 HB3 LYS A 53 2.118 7.310 -19.609 1.00 0.00 H new ATOM 0 HG2 LYS A 53 1.432 7.973 -21.708 1.00 0.00 H new ATOM 0 HG3 LYS A 53 0.615 9.406 -21.117 1.00 0.00 H new ATOM 0 HD2 LYS A 53 3.066 10.208 -20.506 1.00 0.00 H new ATOM 0 HD3 LYS A 53 3.553 8.998 -21.676 1.00 0.00 H new ATOM 0 HE2 LYS A 53 3.311 10.775 -23.113 1.00 0.00 H new ATOM 0 HE3 LYS A 53 1.664 10.177 -23.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 1.720 12.557 -22.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 1.056 11.778 -21.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 2.651 12.358 -21.395 1.00 0.00 H new ATOM 794 N HIS A 54 -0.193 5.751 -18.754 1.00 0.00 N ATOM 795 CA HIS A 54 -0.809 4.487 -19.141 1.00 0.00 C ATOM 796 C HIS A 54 -2.266 4.433 -18.690 1.00 0.00 C ATOM 797 O HIS A 54 -3.160 4.144 -19.484 1.00 0.00 O ATOM 798 CB HIS A 54 -0.033 3.313 -18.542 1.00 0.00 C ATOM 799 CG HIS A 54 -0.802 2.028 -18.538 1.00 0.00 C ATOM 800 ND1 HIS A 54 -0.981 1.254 -19.665 1.00 0.00 N ATOM 801 CD2 HIS A 54 -1.438 1.380 -17.534 1.00 0.00 C ATOM 802 CE1 HIS A 54 -1.695 0.187 -19.355 1.00 0.00 C ATOM 803 NE2 HIS A 54 -1.985 0.239 -18.068 1.00 0.00 N ATOM 0 H HIS A 54 0.435 5.686 -17.953 1.00 0.00 H new ATOM 0 HA HIS A 54 -0.781 4.414 -20.228 1.00 0.00 H new ATOM 0 HB2 HIS A 54 0.890 3.173 -19.105 1.00 0.00 H new ATOM 0 HB3 HIS A 54 0.252 3.560 -17.519 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -0.619 1.472 -20.593 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -1.503 1.701 -16.505 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -1.991 -0.595 -20.038 1.00 0.00 H new ATOM 811 N MET A 55 -2.495 4.711 -17.411 1.00 0.00 N ATOM 812 CA MET A 55 -3.843 4.694 -16.855 1.00 0.00 C ATOM 813 C MET A 55 -4.692 5.812 -17.453 1.00 0.00 C ATOM 814 O MET A 55 -5.880 5.628 -17.715 1.00 0.00 O ATOM 815 CB MET A 55 -3.792 4.835 -15.333 1.00 0.00 C ATOM 816 CG MET A 55 -3.559 6.261 -14.862 1.00 0.00 C ATOM 817 SD MET A 55 -3.248 6.365 -13.089 1.00 0.00 S ATOM 818 CE MET A 55 -4.508 5.259 -12.458 1.00 0.00 C ATOM 0 H MET A 55 -1.765 4.951 -16.740 1.00 0.00 H new ATOM 0 HA MET A 55 -4.302 3.738 -17.109 1.00 0.00 H new ATOM 0 HB2 MET A 55 -4.728 4.470 -14.911 1.00 0.00 H new ATOM 0 HB3 MET A 55 -2.998 4.198 -14.944 1.00 0.00 H new ATOM 0 HG2 MET A 55 -2.711 6.684 -15.401 1.00 0.00 H new ATOM 0 HG3 MET A 55 -4.429 6.868 -15.110 1.00 0.00 H new ATOM 0 HE1 MET A 55 -4.575 5.364 -11.375 1.00 0.00 H new ATOM 0 HE2 MET A 55 -5.469 5.509 -12.907 1.00 0.00 H new ATOM 0 HE3 MET A 55 -4.247 4.230 -12.707 1.00 0.00 H new ATOM 828 N GLU A 56 -4.074 6.970 -17.664 1.00 0.00 N ATOM 829 CA GLU A 56 -4.774 8.117 -18.230 1.00 0.00 C ATOM 830 C GLU A 56 -5.711 7.683 -19.353 1.00 0.00 C ATOM 831 O GLU A 56 -6.774 8.270 -19.551 1.00 0.00 O ATOM 832 CB GLU A 56 -3.772 9.146 -18.756 1.00 0.00 C ATOM 833 CG GLU A 56 -3.372 10.189 -17.725 1.00 0.00 C ATOM 834 CD GLU A 56 -4.283 11.402 -17.739 1.00 0.00 C ATOM 835 OE1 GLU A 56 -5.005 11.591 -18.740 1.00 0.00 O ATOM 836 OE2 GLU A 56 -4.273 12.162 -16.748 1.00 0.00 O ATOM 0 H GLU A 56 -3.091 7.138 -17.452 1.00 0.00 H new ATOM 0 HA GLU A 56 -5.370 8.573 -17.439 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.878 8.627 -19.101 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.202 9.650 -19.622 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.388 9.738 -16.733 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.347 10.507 -17.914 1.00 0.00 H new ATOM 958 N THR A 64 -18.489 9.054 -8.410 1.00 0.00 N ATOM 959 CA THR A 64 -18.327 9.425 -7.010 1.00 0.00 C ATOM 960 C THR A 64 -19.651 9.874 -6.403 1.00 0.00 C ATOM 961 O THR A 64 -20.205 10.903 -6.790 1.00 0.00 O ATOM 962 CB THR A 64 -17.290 10.552 -6.844 1.00 0.00 C ATOM 963 OG1 THR A 64 -16.095 10.228 -7.563 1.00 0.00 O ATOM 964 CG2 THR A 64 -16.960 10.772 -5.375 1.00 0.00 C ATOM 0 HA THR A 64 -17.974 8.537 -6.487 1.00 0.00 H new ATOM 0 HB THR A 64 -17.717 11.471 -7.246 1.00 0.00 H new ATOM 0 HG1 THR A 64 -16.326 9.722 -8.370 1.00 0.00 H new ATOM 0 HG21 THR A 64 -16.226 11.572 -5.283 1.00 0.00 H new ATOM 0 HG22 THR A 64 -17.866 11.047 -4.836 1.00 0.00 H new ATOM 0 HG23 THR A 64 -16.551 9.854 -4.953 1.00 0.00 H new ATOM 972 N CYS A 65 -20.154 9.096 -5.450 1.00 0.00 N ATOM 973 CA CYS A 65 -21.414 9.414 -4.789 1.00 0.00 C ATOM 974 C CYS A 65 -21.384 10.826 -4.212 1.00 0.00 C ATOM 975 O CYS A 65 -20.315 11.389 -3.974 1.00 0.00 O ATOM 976 CB CYS A 65 -21.699 8.403 -3.677 1.00 0.00 C ATOM 977 SG CYS A 65 -23.134 8.826 -2.637 1.00 0.00 S ATOM 0 H CYS A 65 -19.708 8.241 -5.118 1.00 0.00 H new ATOM 0 HA CYS A 65 -22.209 9.361 -5.532 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -21.865 7.423 -4.125 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -20.817 8.318 -3.043 1.00 0.00 H new ATOM 0 HG CYS A 65 -24.103 7.993 -2.875 1.00 0.00 H new ATOM 982 N HIS A 66 -22.566 11.394 -3.990 1.00 0.00 N ATOM 983 CA HIS A 66 -22.676 12.740 -3.440 1.00 0.00 C ATOM 984 C HIS A 66 -23.137 12.697 -1.986 1.00 0.00 C ATOM 985 O HIS A 66 -22.753 13.543 -1.177 1.00 0.00 O ATOM 986 CB HIS A 66 -23.650 13.575 -4.271 1.00 0.00 C ATOM 987 CG HIS A 66 -23.353 13.557 -5.739 1.00 0.00 C ATOM 988 ND1 HIS A 66 -24.272 13.160 -6.688 1.00 0.00 N ATOM 989 CD2 HIS A 66 -22.232 13.891 -6.420 1.00 0.00 C ATOM 990 CE1 HIS A 66 -23.728 13.249 -7.888 1.00 0.00 C ATOM 991 NE2 HIS A 66 -22.490 13.691 -7.753 1.00 0.00 N ATOM 0 H HIS A 66 -23.460 10.943 -4.183 1.00 0.00 H new ATOM 0 HA HIS A 66 -21.690 13.202 -3.477 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -24.662 13.205 -4.109 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -23.626 14.605 -3.916 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -21.306 14.249 -5.994 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -24.213 13.002 -8.821 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -21.833 13.857 -8.515 1.00 0.00 H new ATOM 999 N HIS A 67 -23.962 11.707 -1.661 1.00 0.00 N ATOM 1000 CA HIS A 67 -24.475 11.555 -0.304 1.00 0.00 C ATOM 1001 C HIS A 67 -23.337 11.319 0.684 1.00 0.00 C ATOM 1002 O HIS A 67 -23.169 12.071 1.645 1.00 0.00 O ATOM 1003 CB HIS A 67 -25.470 10.395 -0.240 1.00 0.00 C ATOM 1004 CG HIS A 67 -26.647 10.564 -1.150 1.00 0.00 C ATOM 1005 ND1 HIS A 67 -27.701 11.407 -0.867 1.00 0.00 N ATOM 1006 CD2 HIS A 67 -26.933 9.994 -2.343 1.00 0.00 C ATOM 1007 CE1 HIS A 67 -28.585 11.347 -1.847 1.00 0.00 C ATOM 1008 NE2 HIS A 67 -28.142 10.497 -2.756 1.00 0.00 N ATOM 0 H HIS A 67 -24.289 10.999 -2.318 1.00 0.00 H new ATOM 0 HA HIS A 67 -24.985 12.478 -0.029 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -24.954 9.470 -0.496 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -25.826 10.289 0.785 1.00 0.00 H new ATOM 0 HD2 HIS A 67 -26.324 9.277 -2.872 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -29.512 11.899 -1.897 1.00 0.00 H new ATOM 0 HE2 HIS A 67 -28.620 10.254 -3.624 1.00 0.00 H new ATOM 1016 N CYS A 68 -22.557 10.271 0.443 1.00 0.00 N ATOM 1017 CA CYS A 68 -21.435 9.935 1.311 1.00 0.00 C ATOM 1018 C CYS A 68 -20.114 10.378 0.689 1.00 0.00 C ATOM 1019 O CYS A 68 -19.244 10.917 1.371 1.00 0.00 O ATOM 1020 CB CYS A 68 -21.405 8.430 1.582 1.00 0.00 C ATOM 1021 SG CYS A 68 -21.144 7.412 0.094 1.00 0.00 S ATOM 0 H CYS A 68 -22.682 9.639 -0.348 1.00 0.00 H new ATOM 0 HA CYS A 68 -21.567 10.464 2.255 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -20.612 8.216 2.299 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -22.345 8.137 2.049 1.00 0.00 H new ATOM 0 HG CYS A 68 -21.843 7.894 -0.890 1.00 0.00 H new ATOM 1026 N GLY A 69 -19.972 10.145 -0.613 1.00 0.00 N ATOM 1027 CA GLY A 69 -18.755 10.526 -1.306 1.00 0.00 C ATOM 1028 C GLY A 69 -17.852 9.341 -1.584 1.00 0.00 C ATOM 1029 O GLY A 69 -16.628 9.475 -1.611 1.00 0.00 O ATOM 0 H GLY A 69 -20.678 9.700 -1.199 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -19.013 11.011 -2.247 1.00 0.00 H new ATOM 0 HA3 GLY A 69 -18.214 11.259 -0.708 1.00 0.00 H new ATOM 1033 N LYS A 70 -18.455 8.175 -1.791 1.00 0.00 N ATOM 1034 CA LYS A 70 -17.698 6.960 -2.068 1.00 0.00 C ATOM 1035 C LYS A 70 -17.100 6.999 -3.471 1.00 0.00 C ATOM 1036 O LYS A 70 -17.596 7.708 -4.346 1.00 0.00 O ATOM 1037 CB LYS A 70 -18.596 5.730 -1.920 1.00 0.00 C ATOM 1038 CG LYS A 70 -17.850 4.482 -1.477 1.00 0.00 C ATOM 1039 CD LYS A 70 -18.742 3.253 -1.526 1.00 0.00 C ATOM 1040 CE LYS A 70 -18.065 2.048 -0.891 1.00 0.00 C ATOM 1041 NZ LYS A 70 -19.053 1.111 -0.288 1.00 0.00 N ATOM 0 H LYS A 70 -19.467 8.046 -1.772 1.00 0.00 H new ATOM 0 HA LYS A 70 -16.884 6.897 -1.346 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -19.382 5.949 -1.197 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -19.086 5.531 -2.873 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -16.982 4.329 -2.118 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -17.476 4.621 -0.463 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -19.678 3.461 -1.008 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -18.994 3.026 -2.562 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -17.478 1.522 -1.644 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -17.369 2.385 -0.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -18.552 0.303 0.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -19.596 1.606 0.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -19.702 0.769 -1.025 1.00 0.00 H new ATOM 1055 N GLN A 71 -16.034 6.233 -3.677 1.00 0.00 N ATOM 1056 CA GLN A 71 -15.370 6.181 -4.975 1.00 0.00 C ATOM 1057 C GLN A 71 -15.020 4.745 -5.350 1.00 0.00 C ATOM 1058 O GLN A 71 -14.078 4.163 -4.810 1.00 0.00 O ATOM 1059 CB GLN A 71 -14.104 7.040 -4.958 1.00 0.00 C ATOM 1060 CG GLN A 71 -14.372 8.522 -5.164 1.00 0.00 C ATOM 1061 CD GLN A 71 -13.183 9.253 -5.757 1.00 0.00 C ATOM 1062 OE1 GLN A 71 -12.036 8.995 -5.391 1.00 0.00 O ATOM 1063 NE2 GLN A 71 -13.451 10.171 -6.678 1.00 0.00 N ATOM 0 H GLN A 71 -15.611 5.640 -2.963 1.00 0.00 H new ATOM 0 HA GLN A 71 -16.058 6.575 -5.723 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -13.593 6.901 -4.005 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -13.427 6.690 -5.737 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -15.233 8.644 -5.821 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -14.633 8.976 -4.208 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -14.417 10.352 -6.951 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -12.691 10.695 -7.112 1.00 0.00 H new ATOM 1072 N LEU A 72 -15.784 4.178 -6.277 1.00 0.00 N ATOM 1073 CA LEU A 72 -15.554 2.809 -6.725 1.00 0.00 C ATOM 1074 C LEU A 72 -15.242 2.769 -8.217 1.00 0.00 C ATOM 1075 O LEU A 72 -15.731 3.597 -8.986 1.00 0.00 O ATOM 1076 CB LEU A 72 -16.778 1.942 -6.425 1.00 0.00 C ATOM 1077 CG LEU A 72 -17.057 1.662 -4.948 1.00 0.00 C ATOM 1078 CD1 LEU A 72 -18.540 1.412 -4.723 1.00 0.00 C ATOM 1079 CD2 LEU A 72 -16.235 0.475 -4.465 1.00 0.00 C ATOM 0 H LEU A 72 -16.568 4.645 -6.733 1.00 0.00 H new ATOM 0 HA LEU A 72 -14.695 2.415 -6.183 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -17.655 2.426 -6.854 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -16.657 0.988 -6.938 1.00 0.00 H new ATOM 0 HG LEU A 72 -16.765 2.539 -4.371 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -18.719 1.215 -3.666 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -19.108 2.291 -5.030 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -18.857 0.551 -5.312 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -16.446 0.290 -3.412 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -16.495 -0.409 -5.048 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -15.174 0.692 -4.589 1.00 0.00 H new ATOM 1091 N ARG A 73 -14.426 1.800 -8.620 1.00 0.00 N ATOM 1092 CA ARG A 73 -14.050 1.651 -10.021 1.00 0.00 C ATOM 1093 C ARG A 73 -15.166 0.982 -10.816 1.00 0.00 C ATOM 1094 O ARG A 73 -15.215 1.081 -12.042 1.00 0.00 O ATOM 1095 CB ARG A 73 -12.762 0.834 -10.141 1.00 0.00 C ATOM 1096 CG ARG A 73 -12.857 -0.547 -9.511 1.00 0.00 C ATOM 1097 CD ARG A 73 -11.916 -1.532 -10.186 1.00 0.00 C ATOM 1098 NE ARG A 73 -10.594 -1.541 -9.565 1.00 0.00 N ATOM 1099 CZ ARG A 73 -9.756 -2.570 -9.635 1.00 0.00 C ATOM 1100 NH1 ARG A 73 -10.101 -3.666 -10.297 1.00 0.00 N ATOM 1101 NH2 ARG A 73 -8.571 -2.502 -9.043 1.00 0.00 N ATOM 0 H ARG A 73 -14.013 1.107 -7.996 1.00 0.00 H new ATOM 0 HA ARG A 73 -13.881 2.646 -10.433 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -12.506 0.727 -11.195 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -11.947 1.384 -9.670 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -12.617 -0.481 -8.450 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -13.881 -0.912 -9.584 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -12.345 -2.533 -10.139 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -11.819 -1.276 -11.241 1.00 0.00 H new ATOM 0 HE ARG A 73 -10.298 -0.712 -9.049 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -11.011 -3.721 -10.754 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -9.456 -4.454 -10.349 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -8.303 -1.660 -8.534 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -7.928 -3.292 -9.097 1.00 0.00 H new ATOM 1115 N SER A 74 -16.062 0.299 -10.109 1.00 0.00 N ATOM 1116 CA SER A 74 -17.175 -0.391 -10.749 1.00 0.00 C ATOM 1117 C SER A 74 -18.500 0.284 -10.410 1.00 0.00 C ATOM 1118 O SER A 74 -18.857 0.425 -9.239 1.00 0.00 O ATOM 1119 CB SER A 74 -17.211 -1.858 -10.315 1.00 0.00 C ATOM 1120 OG SER A 74 -16.064 -2.553 -10.772 1.00 0.00 O ATOM 0 H SER A 74 -16.038 0.209 -9.093 1.00 0.00 H new ATOM 0 HA SER A 74 -17.028 -0.342 -11.828 1.00 0.00 H new ATOM 0 HB2 SER A 74 -17.267 -1.918 -9.228 1.00 0.00 H new ATOM 0 HB3 SER A 74 -18.109 -2.335 -10.707 1.00 0.00 H new ATOM 0 HG SER A 74 -16.110 -3.487 -10.480 1.00 0.00 H new ATOM 1126 N LEU A 75 -19.227 0.700 -11.441 1.00 0.00 N ATOM 1127 CA LEU A 75 -20.513 1.361 -11.254 1.00 0.00 C ATOM 1128 C LEU A 75 -21.483 0.462 -10.494 1.00 0.00 C ATOM 1129 O LEU A 75 -22.167 0.907 -9.574 1.00 0.00 O ATOM 1130 CB LEU A 75 -21.112 1.747 -12.608 1.00 0.00 C ATOM 1131 CG LEU A 75 -22.459 2.470 -12.564 1.00 0.00 C ATOM 1132 CD1 LEU A 75 -22.311 3.837 -11.913 1.00 0.00 C ATOM 1133 CD2 LEU A 75 -23.038 2.605 -13.965 1.00 0.00 C ATOM 0 H LEU A 75 -18.947 0.591 -12.416 1.00 0.00 H new ATOM 0 HA LEU A 75 -20.347 2.264 -10.666 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -20.398 2.383 -13.131 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -21.228 0.841 -13.203 1.00 0.00 H new ATOM 0 HG LEU A 75 -23.148 1.877 -11.963 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -23.280 4.336 -11.891 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -21.941 3.717 -10.895 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -21.606 4.439 -12.486 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -23.996 3.122 -13.914 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -22.351 3.176 -14.589 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -23.182 1.614 -14.396 1.00 0.00 H new ATOM 1145 N ALA A 76 -21.534 -0.808 -10.885 1.00 0.00 N ATOM 1146 CA ALA A 76 -22.416 -1.771 -10.238 1.00 0.00 C ATOM 1147 C ALA A 76 -22.252 -1.734 -8.722 1.00 0.00 C ATOM 1148 O ALA A 76 -23.127 -1.251 -8.005 1.00 0.00 O ATOM 1149 CB ALA A 76 -22.144 -3.172 -10.766 1.00 0.00 C ATOM 0 H ALA A 76 -20.975 -1.193 -11.646 1.00 0.00 H new ATOM 0 HA ALA A 76 -23.445 -1.499 -10.472 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -22.810 -3.882 -10.274 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -22.319 -3.196 -11.842 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -21.109 -3.444 -10.561 1.00 0.00 H new ATOM 1155 N GLY A 77 -21.124 -2.248 -8.241 1.00 0.00 N ATOM 1156 CA GLY A 77 -20.867 -2.264 -6.812 1.00 0.00 C ATOM 1157 C GLY A 77 -21.327 -0.993 -6.126 1.00 0.00 C ATOM 1158 O GLY A 77 -22.002 -1.045 -5.098 1.00 0.00 O ATOM 0 H GLY A 77 -20.384 -2.653 -8.814 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -21.374 -3.119 -6.364 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -19.799 -2.400 -6.639 1.00 0.00 H new ATOM 1162 N MET A 78 -20.961 0.151 -6.695 1.00 0.00 N ATOM 1163 CA MET A 78 -21.340 1.441 -6.130 1.00 0.00 C ATOM 1164 C MET A 78 -22.857 1.560 -6.018 1.00 0.00 C ATOM 1165 O MET A 78 -23.394 1.784 -4.933 1.00 0.00 O ATOM 1166 CB MET A 78 -20.790 2.580 -6.990 1.00 0.00 C ATOM 1167 CG MET A 78 -21.386 3.937 -6.654 1.00 0.00 C ATOM 1168 SD MET A 78 -20.915 5.214 -7.837 1.00 0.00 S ATOM 1169 CE MET A 78 -19.402 5.821 -7.096 1.00 0.00 C ATOM 0 H MET A 78 -20.403 0.211 -7.547 1.00 0.00 H new ATOM 0 HA MET A 78 -20.912 1.512 -5.130 1.00 0.00 H new ATOM 0 HB2 MET A 78 -19.708 2.627 -6.867 1.00 0.00 H new ATOM 0 HB3 MET A 78 -20.982 2.358 -8.040 1.00 0.00 H new ATOM 0 HG2 MET A 78 -22.473 3.856 -6.626 1.00 0.00 H new ATOM 0 HG3 MET A 78 -21.063 4.234 -5.656 1.00 0.00 H new ATOM 0 HE1 MET A 78 -18.879 6.459 -7.808 1.00 0.00 H new ATOM 0 HE2 MET A 78 -19.640 6.395 -6.201 1.00 0.00 H new ATOM 0 HE3 MET A 78 -18.765 4.978 -6.828 1.00 0.00 H new ATOM 1179 N LYS A 79 -23.543 1.409 -7.146 1.00 0.00 N ATOM 1180 CA LYS A 79 -24.998 1.498 -7.175 1.00 0.00 C ATOM 1181 C LYS A 79 -25.614 0.719 -6.018 1.00 0.00 C ATOM 1182 O LYS A 79 -26.713 1.033 -5.561 1.00 0.00 O ATOM 1183 CB LYS A 79 -25.535 0.967 -8.506 1.00 0.00 C ATOM 1184 CG LYS A 79 -25.293 1.903 -9.677 1.00 0.00 C ATOM 1185 CD LYS A 79 -26.187 1.562 -10.858 1.00 0.00 C ATOM 1186 CE LYS A 79 -25.894 0.170 -11.395 1.00 0.00 C ATOM 1187 NZ LYS A 79 -26.701 -0.873 -10.702 1.00 0.00 N ATOM 0 H LYS A 79 -23.114 1.224 -8.053 1.00 0.00 H new ATOM 0 HA LYS A 79 -25.275 2.547 -7.071 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -25.069 0.005 -8.718 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -26.606 0.788 -8.410 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -25.476 2.931 -9.366 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -24.248 1.844 -9.981 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -27.232 1.623 -10.554 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -26.042 2.297 -11.650 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -26.105 0.141 -12.464 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -24.834 -0.051 -11.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -26.069 -1.506 -10.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -27.366 -0.418 -10.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -27.232 -1.425 -11.405 1.00 0.00 H new ATOM 1201 N TYR A 80 -24.900 -0.298 -5.549 1.00 0.00 N ATOM 1202 CA TYR A 80 -25.377 -1.122 -4.445 1.00 0.00 C ATOM 1203 C TYR A 80 -25.119 -0.442 -3.104 1.00 0.00 C ATOM 1204 O TYR A 80 -25.942 -0.510 -2.191 1.00 0.00 O ATOM 1205 CB TYR A 80 -24.698 -2.493 -4.474 1.00 0.00 C ATOM 1206 CG TYR A 80 -25.496 -3.579 -3.789 1.00 0.00 C ATOM 1207 CD1 TYR A 80 -25.394 -3.785 -2.419 1.00 0.00 C ATOM 1208 CD2 TYR A 80 -26.354 -4.398 -4.512 1.00 0.00 C ATOM 1209 CE1 TYR A 80 -26.120 -4.776 -1.789 1.00 0.00 C ATOM 1210 CE2 TYR A 80 -27.086 -5.392 -3.891 1.00 0.00 C ATOM 1211 CZ TYR A 80 -26.965 -5.577 -2.529 1.00 0.00 C ATOM 1212 OH TYR A 80 -27.692 -6.565 -1.906 1.00 0.00 O ATOM 0 H TYR A 80 -23.989 -0.572 -5.916 1.00 0.00 H new ATOM 0 HA TYR A 80 -26.453 -1.254 -4.563 1.00 0.00 H new ATOM 0 HB2 TYR A 80 -24.524 -2.781 -5.511 1.00 0.00 H new ATOM 0 HB3 TYR A 80 -23.721 -2.415 -3.996 1.00 0.00 H new ATOM 0 HD1 TYR A 80 -24.735 -3.159 -1.836 1.00 0.00 H new ATOM 0 HD2 TYR A 80 -26.451 -4.255 -5.578 1.00 0.00 H new ATOM 0 HE1 TYR A 80 -26.027 -4.923 -0.723 1.00 0.00 H new ATOM 0 HE2 TYR A 80 -27.749 -6.020 -4.468 1.00 0.00 H new ATOM 0 HH TYR A 80 -28.238 -7.037 -2.569 1.00 0.00 H new ATOM 1222 N HIS A 81 -23.969 0.216 -2.994 1.00 0.00 N ATOM 1223 CA HIS A 81 -23.600 0.911 -1.766 1.00 0.00 C ATOM 1224 C HIS A 81 -24.704 1.870 -1.333 1.00 0.00 C ATOM 1225 O HIS A 81 -24.946 2.058 -0.140 1.00 0.00 O ATOM 1226 CB HIS A 81 -22.291 1.676 -1.961 1.00 0.00 C ATOM 1227 CG HIS A 81 -22.486 3.093 -2.406 1.00 0.00 C ATOM 1228 ND1 HIS A 81 -21.985 3.585 -3.593 1.00 0.00 N ATOM 1229 CD2 HIS A 81 -23.134 4.125 -1.816 1.00 0.00 C ATOM 1230 CE1 HIS A 81 -22.314 4.858 -3.713 1.00 0.00 C ATOM 1231 NE2 HIS A 81 -23.012 5.211 -2.648 1.00 0.00 N ATOM 0 H HIS A 81 -23.277 0.282 -3.740 1.00 0.00 H new ATOM 0 HA HIS A 81 -23.462 0.165 -0.983 1.00 0.00 H new ATOM 0 HB2 HIS A 81 -21.734 1.671 -1.024 1.00 0.00 H new ATOM 0 HB3 HIS A 81 -21.680 1.153 -2.697 1.00 0.00 H new ATOM 0 HD2 HIS A 81 -23.651 4.099 -0.868 1.00 0.00 H new ATOM 0 HE1 HIS A 81 -22.056 5.502 -4.541 1.00 0.00 H new ATOM 0 HE2 HIS A 81 -23.397 6.139 -2.472 1.00 0.00 H new ATOM 1239 N VAL A 82 -25.372 2.477 -2.309 1.00 0.00 N ATOM 1240 CA VAL A 82 -26.451 3.417 -2.029 1.00 0.00 C ATOM 1241 C VAL A 82 -27.614 2.725 -1.328 1.00 0.00 C ATOM 1242 O VAL A 82 -28.175 3.251 -0.367 1.00 0.00 O ATOM 1243 CB VAL A 82 -26.965 4.082 -3.320 1.00 0.00 C ATOM 1244 CG1 VAL A 82 -28.152 4.984 -3.019 1.00 0.00 C ATOM 1245 CG2 VAL A 82 -25.849 4.863 -3.997 1.00 0.00 C ATOM 0 H VAL A 82 -25.185 2.334 -3.301 1.00 0.00 H new ATOM 0 HA VAL A 82 -26.040 4.185 -1.373 1.00 0.00 H new ATOM 0 HB VAL A 82 -27.297 3.301 -4.004 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -28.502 5.445 -3.943 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -28.956 4.393 -2.581 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -27.850 5.761 -2.317 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -26.230 5.326 -4.907 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -25.485 5.637 -3.321 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -25.032 4.187 -4.248 1.00 0.00 H new ATOM 1255 N MET A 83 -27.972 1.541 -1.816 1.00 0.00 N ATOM 1256 CA MET A 83 -29.069 0.776 -1.235 1.00 0.00 C ATOM 1257 C MET A 83 -28.589 -0.042 -0.041 1.00 0.00 C ATOM 1258 O MET A 83 -29.181 -1.065 0.301 1.00 0.00 O ATOM 1259 CB MET A 83 -29.687 -0.148 -2.286 1.00 0.00 C ATOM 1260 CG MET A 83 -30.596 0.571 -3.270 1.00 0.00 C ATOM 1261 SD MET A 83 -30.973 -0.425 -4.724 1.00 0.00 S ATOM 1262 CE MET A 83 -29.373 -0.469 -5.528 1.00 0.00 C ATOM 0 H MET A 83 -27.519 1.091 -2.611 1.00 0.00 H new ATOM 0 HA MET A 83 -29.827 1.479 -0.890 1.00 0.00 H new ATOM 0 HB2 MET A 83 -28.888 -0.643 -2.838 1.00 0.00 H new ATOM 0 HB3 MET A 83 -30.257 -0.928 -1.782 1.00 0.00 H new ATOM 0 HG2 MET A 83 -31.525 0.841 -2.769 1.00 0.00 H new ATOM 0 HG3 MET A 83 -30.121 1.500 -3.584 1.00 0.00 H new ATOM 0 HE1 MET A 83 -29.489 -0.828 -6.551 1.00 0.00 H new ATOM 0 HE2 MET A 83 -28.945 0.533 -5.542 1.00 0.00 H new ATOM 0 HE3 MET A 83 -28.710 -1.139 -4.982 1.00 0.00 H new ATOM 1272 N ALA A 84 -27.511 0.415 0.589 1.00 0.00 N ATOM 1273 CA ALA A 84 -26.952 -0.274 1.745 1.00 0.00 C ATOM 1274 C ALA A 84 -26.804 0.674 2.930 1.00 0.00 C ATOM 1275 O ALA A 84 -27.148 0.330 4.060 1.00 0.00 O ATOM 1276 CB ALA A 84 -25.609 -0.895 1.392 1.00 0.00 C ATOM 0 H ALA A 84 -27.008 1.260 0.318 1.00 0.00 H new ATOM 0 HA ALA A 84 -27.642 -1.068 2.032 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -25.204 -1.406 2.265 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -25.741 -1.611 0.581 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -24.918 -0.113 1.076 1.00 0.00 H new ATOM 1282 N ASN A 85 -26.287 1.870 2.664 1.00 0.00 N ATOM 1283 CA ASN A 85 -26.091 2.867 3.709 1.00 0.00 C ATOM 1284 C ASN A 85 -27.229 3.884 3.711 1.00 0.00 C ATOM 1285 O ASN A 85 -27.802 4.189 4.757 1.00 0.00 O ATOM 1286 CB ASN A 85 -24.753 3.583 3.516 1.00 0.00 C ATOM 1287 CG ASN A 85 -23.580 2.621 3.498 1.00 0.00 C ATOM 1288 OD1 ASN A 85 -22.928 2.401 4.518 1.00 0.00 O ATOM 1289 ND2 ASN A 85 -23.308 2.043 2.334 1.00 0.00 N ATOM 0 H ASN A 85 -25.997 2.171 1.734 1.00 0.00 H new ATOM 0 HA ASN A 85 -26.085 2.353 4.670 1.00 0.00 H new ATOM 0 HB2 ASN A 85 -24.775 4.143 2.581 1.00 0.00 H new ATOM 0 HB3 ASN A 85 -24.613 4.308 4.318 1.00 0.00 H new ATOM 0 HD21 ASN A 85 -22.531 1.386 2.260 1.00 0.00 H new ATOM 0 HD22 ASN A 85 -23.876 2.256 1.514 1.00 0.00 H new ATOM 1296 N HIS A 86 -27.550 4.406 2.531 1.00 0.00 N ATOM 1297 CA HIS A 86 -28.620 5.388 2.395 1.00 0.00 C ATOM 1298 C HIS A 86 -29.985 4.706 2.384 1.00 0.00 C ATOM 1299 O HIS A 86 -30.791 4.894 3.294 1.00 0.00 O ATOM 1300 CB HIS A 86 -28.434 6.203 1.115 1.00 0.00 C ATOM 1301 CG HIS A 86 -27.031 6.687 0.913 1.00 0.00 C ATOM 1302 ND1 HIS A 86 -26.317 7.354 1.886 1.00 0.00 N ATOM 1303 CD2 HIS A 86 -26.210 6.597 -0.159 1.00 0.00 C ATOM 1304 CE1 HIS A 86 -25.118 7.655 1.421 1.00 0.00 C ATOM 1305 NE2 HIS A 86 -25.027 7.206 0.182 1.00 0.00 N ATOM 0 H HIS A 86 -27.085 4.165 1.656 1.00 0.00 H new ATOM 0 HA HIS A 86 -28.575 6.059 3.253 1.00 0.00 H new ATOM 0 HB2 HIS A 86 -28.726 5.593 0.260 1.00 0.00 H new ATOM 0 HB3 HIS A 86 -29.106 7.061 1.139 1.00 0.00 H new ATOM 0 HD2 HIS A 86 -26.442 6.133 -1.106 1.00 0.00 H new ATOM 0 HE1 HIS A 86 -24.344 8.179 1.962 1.00 0.00 H new ATOM 0 HE2 HIS A 86 -24.211 7.297 -0.423 1.00 0.00 H new