USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 377 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 46 CYS SG : rot 110:sc= 0.448 USER MOD Set 1.2: A 48 ASN : amide:sc= 0.375 K(o=-8.4,f=-9.2) USER MOD Set 1.3: A 49 CYS SG : rot -54:sc= -1.29 USER MOD Set 1.4: A 61 HIS : no HD1:sc= -7.6! C(o=-8.4!,f=-11!) USER MOD Set 1.5: A 65 CYS SG : rot 79:sc= -0.292 USER MOD Set 2.1: A 20 CYS SG : rot -168:sc= 0.446 USER MOD Set 2.2: A 23 CYS SG : rot -125:sc= -1.39 USER MOD Set 2.3: A 35 HIS : no HE2:sc= -0.751 K(o=-2.8,f=-4.3) USER MOD Set 2.4: A 39 CYS SG : rot 80:sc= -1.12 USER MOD Single : A 21 GLN : amide:sc= -0.0993 X(o=-0.099,f=0) USER MOD Single : A 22 HIS : no HD1:sc= -0.0417 X(o=-0.042,f=0.0017) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc=-0.00316 X(o=-0.0032,f=-0.0032) USER MOD Single : A 56 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0112) USER MOD Single : A 59 LYS NZ :NH3+ 148:sc= 1.16 (180deg=0.924) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N LEU A 17 -18.593 -9.806 4.191 1.00 0.00 N ATOM 211 CA LEU A 17 -17.672 -8.682 4.311 1.00 0.00 C ATOM 212 C LEU A 17 -16.353 -8.980 3.606 1.00 0.00 C ATOM 213 O LEU A 17 -16.011 -10.139 3.372 1.00 0.00 O ATOM 214 CB LEU A 17 -17.415 -8.363 5.785 1.00 0.00 C ATOM 215 CG LEU A 17 -18.648 -8.027 6.624 1.00 0.00 C ATOM 216 CD1 LEU A 17 -18.442 -8.451 8.070 1.00 0.00 C ATOM 217 CD2 LEU A 17 -18.960 -6.539 6.542 1.00 0.00 C ATOM 0 HA LEU A 17 -18.130 -7.816 3.833 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -16.913 -9.218 6.239 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -16.724 -7.522 5.839 1.00 0.00 H new ATOM 0 HG LEU A 17 -19.498 -8.579 6.223 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -19.330 -8.204 8.652 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -18.268 -9.526 8.113 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -17.580 -7.927 8.483 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -19.841 -6.318 7.145 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -18.111 -5.968 6.917 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -19.152 -6.264 5.505 1.00 0.00 H new ATOM 229 N ALA A 18 -15.614 -7.927 3.272 1.00 0.00 N ATOM 230 CA ALA A 18 -14.331 -8.077 2.598 1.00 0.00 C ATOM 231 C ALA A 18 -13.205 -7.451 3.415 1.00 0.00 C ATOM 232 O ALA A 18 -13.372 -6.382 4.003 1.00 0.00 O ATOM 233 CB ALA A 18 -14.388 -7.454 1.211 1.00 0.00 C ATOM 0 H ALA A 18 -15.882 -6.961 3.458 1.00 0.00 H new ATOM 0 HA ALA A 18 -14.123 -9.142 2.498 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.423 -7.573 0.719 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -15.160 -7.949 0.621 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -14.622 -6.393 1.298 1.00 0.00 H new ATOM 239 N VAL A 19 -12.060 -8.124 3.448 1.00 0.00 N ATOM 240 CA VAL A 19 -10.906 -7.633 4.193 1.00 0.00 C ATOM 241 C VAL A 19 -9.835 -7.091 3.254 1.00 0.00 C ATOM 242 O VAL A 19 -9.528 -7.699 2.228 1.00 0.00 O ATOM 243 CB VAL A 19 -10.292 -8.741 5.070 1.00 0.00 C ATOM 244 CG1 VAL A 19 -9.097 -8.207 5.845 1.00 0.00 C ATOM 245 CG2 VAL A 19 -11.337 -9.315 6.013 1.00 0.00 C ATOM 0 H VAL A 19 -11.906 -9.011 2.968 1.00 0.00 H new ATOM 0 HA VAL A 19 -11.263 -6.827 4.835 1.00 0.00 H new ATOM 0 HB VAL A 19 -9.944 -9.544 4.420 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.676 -9.003 6.459 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.341 -7.849 5.146 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.417 -7.385 6.486 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.885 -10.096 6.625 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -11.718 -8.524 6.658 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -12.158 -9.737 5.433 1.00 0.00 H new ATOM 255 N CYS A 20 -9.270 -5.943 3.610 1.00 0.00 N ATOM 256 CA CYS A 20 -8.232 -5.316 2.800 1.00 0.00 C ATOM 257 C CYS A 20 -6.948 -6.140 2.829 1.00 0.00 C ATOM 258 O CYS A 20 -6.754 -6.973 3.713 1.00 0.00 O ATOM 259 CB CYS A 20 -7.952 -3.898 3.299 1.00 0.00 C ATOM 260 SG CYS A 20 -7.006 -2.871 2.130 1.00 0.00 S ATOM 0 H CYS A 20 -9.514 -5.427 4.455 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.589 -5.267 1.771 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.901 -3.406 3.513 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.404 -3.957 4.240 1.00 0.00 H new ATOM 0 HG CYS A 20 -6.597 -1.793 2.731 1.00 0.00 H new ATOM 265 N GLN A 21 -6.076 -5.900 1.855 1.00 0.00 N ATOM 266 CA GLN A 21 -4.811 -6.620 1.769 1.00 0.00 C ATOM 267 C GLN A 21 -3.661 -5.765 2.289 1.00 0.00 C ATOM 268 O GLN A 21 -2.607 -6.282 2.662 1.00 0.00 O ATOM 269 CB GLN A 21 -4.536 -7.040 0.324 1.00 0.00 C ATOM 270 CG GLN A 21 -5.660 -7.854 -0.298 1.00 0.00 C ATOM 271 CD GLN A 21 -5.423 -8.151 -1.765 1.00 0.00 C ATOM 272 OE1 GLN A 21 -6.292 -7.918 -2.606 1.00 0.00 O ATOM 273 NE2 GLN A 21 -4.242 -8.668 -2.082 1.00 0.00 N ATOM 0 H GLN A 21 -6.222 -5.213 1.115 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.887 -7.512 2.391 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -4.368 -6.148 -0.279 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.616 -7.624 0.293 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -5.768 -8.792 0.246 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -6.599 -7.312 -0.188 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -3.551 -8.845 -1.353 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -4.026 -8.888 -3.054 1.00 0.00 H new ATOM 282 N HIS A 22 -3.869 -4.452 2.312 1.00 0.00 N ATOM 283 CA HIS A 22 -2.850 -3.524 2.787 1.00 0.00 C ATOM 284 C HIS A 22 -2.991 -3.283 4.287 1.00 0.00 C ATOM 285 O HIS A 22 -2.061 -3.526 5.056 1.00 0.00 O ATOM 286 CB HIS A 22 -2.947 -2.197 2.034 1.00 0.00 C ATOM 287 CG HIS A 22 -3.134 -2.359 0.557 1.00 0.00 C ATOM 288 ND1 HIS A 22 -2.089 -2.589 -0.313 1.00 0.00 N ATOM 289 CD2 HIS A 22 -4.254 -2.324 -0.202 1.00 0.00 C ATOM 290 CE1 HIS A 22 -2.558 -2.687 -1.544 1.00 0.00 C ATOM 291 NE2 HIS A 22 -3.869 -2.530 -1.504 1.00 0.00 N ATOM 0 H HIS A 22 -4.735 -4.007 2.007 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.873 -3.969 2.599 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -3.780 -1.620 2.436 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -2.041 -1.618 2.216 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.262 -2.164 0.150 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -1.970 -2.865 -2.432 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -4.494 -2.557 -2.310 1.00 0.00 H new ATOM 299 N CYS A 23 -4.161 -2.803 4.697 1.00 0.00 N ATOM 300 CA CYS A 23 -4.425 -2.528 6.104 1.00 0.00 C ATOM 301 C CYS A 23 -4.916 -3.782 6.821 1.00 0.00 C ATOM 302 O CYS A 23 -4.706 -3.944 8.023 1.00 0.00 O ATOM 303 CB CYS A 23 -5.460 -1.410 6.241 1.00 0.00 C ATOM 304 SG CYS A 23 -7.157 -1.912 5.807 1.00 0.00 S ATOM 0 H CYS A 23 -4.942 -2.596 4.074 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.492 -2.209 6.567 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.452 -1.045 7.268 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.165 -0.576 5.604 1.00 0.00 H new ATOM 0 HG CYS A 23 -7.628 -1.109 4.900 1.00 0.00 H new ATOM 309 N ASP A 24 -5.569 -4.666 6.075 1.00 0.00 N ATOM 310 CA ASP A 24 -6.089 -5.906 6.638 1.00 0.00 C ATOM 311 C ASP A 24 -7.154 -5.620 7.692 1.00 0.00 C ATOM 312 O ASP A 24 -7.195 -6.267 8.739 1.00 0.00 O ATOM 313 CB ASP A 24 -4.954 -6.728 7.251 1.00 0.00 C ATOM 314 CG ASP A 24 -4.264 -7.613 6.233 1.00 0.00 C ATOM 315 OD1 ASP A 24 -4.935 -8.500 5.666 1.00 0.00 O ATOM 316 OD2 ASP A 24 -3.051 -7.420 6.003 1.00 0.00 O ATOM 0 H ASP A 24 -5.751 -4.547 5.078 1.00 0.00 H new ATOM 0 HA ASP A 24 -6.547 -6.478 5.831 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.222 -6.055 7.698 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.351 -7.347 8.056 1.00 0.00 H new ATOM 321 N LEU A 25 -8.013 -4.647 7.409 1.00 0.00 N ATOM 322 CA LEU A 25 -9.078 -4.274 8.333 1.00 0.00 C ATOM 323 C LEU A 25 -10.439 -4.712 7.800 1.00 0.00 C ATOM 324 O LEU A 25 -10.627 -4.851 6.592 1.00 0.00 O ATOM 325 CB LEU A 25 -9.071 -2.763 8.567 1.00 0.00 C ATOM 326 CG LEU A 25 -10.083 -2.236 9.585 1.00 0.00 C ATOM 327 CD1 LEU A 25 -9.655 -2.599 10.999 1.00 0.00 C ATOM 328 CD2 LEU A 25 -10.246 -0.730 9.445 1.00 0.00 C ATOM 0 H LEU A 25 -7.993 -4.102 6.547 1.00 0.00 H new ATOM 0 HA LEU A 25 -8.899 -4.782 9.280 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.073 -2.471 8.893 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.253 -2.267 7.614 1.00 0.00 H new ATOM 0 HG LEU A 25 -11.047 -2.705 9.387 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.387 -2.216 11.710 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.591 -3.683 11.093 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.680 -2.158 11.209 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -10.970 -0.373 10.177 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.286 -0.243 9.616 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.599 -0.494 8.441 1.00 0.00 H new ATOM 340 N GLU A 26 -11.384 -4.924 8.710 1.00 0.00 N ATOM 341 CA GLU A 26 -12.728 -5.344 8.330 1.00 0.00 C ATOM 342 C GLU A 26 -13.540 -4.163 7.806 1.00 0.00 C ATOM 343 O GLU A 26 -13.703 -3.154 8.493 1.00 0.00 O ATOM 344 CB GLU A 26 -13.444 -5.979 9.524 1.00 0.00 C ATOM 345 CG GLU A 26 -14.504 -6.993 9.129 1.00 0.00 C ATOM 346 CD GLU A 26 -14.773 -8.011 10.220 1.00 0.00 C ATOM 347 OE1 GLU A 26 -14.054 -9.031 10.270 1.00 0.00 O ATOM 348 OE2 GLU A 26 -15.703 -7.789 11.023 1.00 0.00 O ATOM 0 H GLU A 26 -11.244 -4.812 9.714 1.00 0.00 H new ATOM 0 HA GLU A 26 -12.638 -6.083 7.534 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -12.707 -6.467 10.162 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -13.909 -5.192 10.118 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -15.430 -6.470 8.889 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -14.186 -7.511 8.224 1.00 0.00 H new ATOM 355 N LEU A 27 -14.045 -4.296 6.584 1.00 0.00 N ATOM 356 CA LEU A 27 -14.839 -3.240 5.966 1.00 0.00 C ATOM 357 C LEU A 27 -15.970 -3.828 5.129 1.00 0.00 C ATOM 358 O LEU A 27 -16.043 -5.041 4.931 1.00 0.00 O ATOM 359 CB LEU A 27 -13.951 -2.352 5.092 1.00 0.00 C ATOM 360 CG LEU A 27 -13.275 -1.176 5.798 1.00 0.00 C ATOM 361 CD1 LEU A 27 -11.928 -1.596 6.364 1.00 0.00 C ATOM 362 CD2 LEU A 27 -13.112 -0.003 4.843 1.00 0.00 C ATOM 0 H LEU A 27 -13.919 -5.124 6.002 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.276 -2.636 6.761 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.177 -2.975 4.645 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -14.556 -1.960 4.275 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.911 -0.860 6.625 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -11.462 -0.746 6.863 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -12.071 -2.404 7.081 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.284 -1.939 5.554 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -12.629 0.825 5.362 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -12.498 -0.307 3.995 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.092 0.315 4.486 1.00 0.00 H new ATOM 374 N SER A 28 -16.849 -2.961 4.638 1.00 0.00 N ATOM 375 CA SER A 28 -17.978 -3.395 3.823 1.00 0.00 C ATOM 376 C SER A 28 -17.537 -3.676 2.390 1.00 0.00 C ATOM 377 O SER A 28 -16.811 -2.886 1.786 1.00 0.00 O ATOM 378 CB SER A 28 -19.078 -2.332 3.831 1.00 0.00 C ATOM 379 OG SER A 28 -19.973 -2.532 4.912 1.00 0.00 O ATOM 0 H SER A 28 -16.801 -1.954 4.790 1.00 0.00 H new ATOM 0 HA SER A 28 -18.371 -4.317 4.251 1.00 0.00 H new ATOM 0 HB2 SER A 28 -18.630 -1.341 3.904 1.00 0.00 H new ATOM 0 HB3 SER A 28 -19.627 -2.365 2.890 1.00 0.00 H new ATOM 0 HG SER A 28 -20.666 -1.839 4.896 1.00 0.00 H new ATOM 385 N ILE A 29 -17.982 -4.807 1.852 1.00 0.00 N ATOM 386 CA ILE A 29 -17.635 -5.192 0.490 1.00 0.00 C ATOM 387 C ILE A 29 -17.867 -4.042 -0.484 1.00 0.00 C ATOM 388 O ILE A 29 -17.145 -3.893 -1.470 1.00 0.00 O ATOM 389 CB ILE A 29 -18.449 -6.415 0.026 1.00 0.00 C ATOM 390 CG1 ILE A 29 -17.950 -6.899 -1.337 1.00 0.00 C ATOM 391 CG2 ILE A 29 -19.930 -6.072 -0.037 1.00 0.00 C ATOM 392 CD1 ILE A 29 -18.539 -8.227 -1.759 1.00 0.00 C ATOM 0 H ILE A 29 -18.583 -5.472 2.339 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.576 -5.451 0.496 1.00 0.00 H new ATOM 0 HB ILE A 29 -18.313 -7.220 0.748 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -18.190 -6.148 -2.090 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -16.864 -6.985 -1.308 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -20.492 -6.946 -0.366 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -20.276 -5.769 0.951 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -20.085 -5.255 -0.741 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -18.141 -8.508 -2.734 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -18.277 -8.990 -1.026 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -19.624 -8.141 -1.821 1.00 0.00 H new ATOM 404 N LEU A 30 -18.879 -3.229 -0.199 1.00 0.00 N ATOM 405 CA LEU A 30 -19.206 -2.089 -1.048 1.00 0.00 C ATOM 406 C LEU A 30 -18.203 -0.957 -0.851 1.00 0.00 C ATOM 407 O LEU A 30 -17.748 -0.341 -1.814 1.00 0.00 O ATOM 408 CB LEU A 30 -20.621 -1.592 -0.745 1.00 0.00 C ATOM 409 CG LEU A 30 -21.745 -2.225 -1.565 1.00 0.00 C ATOM 410 CD1 LEU A 30 -21.637 -1.814 -3.026 1.00 0.00 C ATOM 411 CD2 LEU A 30 -21.714 -3.740 -1.433 1.00 0.00 C ATOM 0 H LEU A 30 -19.487 -3.338 0.613 1.00 0.00 H new ATOM 0 HA LEU A 30 -19.157 -2.415 -2.087 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -20.827 -1.766 0.311 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -20.647 -0.514 -0.902 1.00 0.00 H new ATOM 0 HG LEU A 30 -22.698 -1.866 -1.177 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -22.445 -2.274 -3.594 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -21.710 -0.729 -3.105 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -20.678 -2.144 -3.427 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -22.521 -4.173 -2.023 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -20.757 -4.117 -1.794 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -21.841 -4.017 -0.386 1.00 0.00 H new ATOM 423 N LYS A 31 -17.862 -0.689 0.405 1.00 0.00 N ATOM 424 CA LYS A 31 -16.910 0.367 0.731 1.00 0.00 C ATOM 425 C LYS A 31 -15.478 -0.156 0.677 1.00 0.00 C ATOM 426 O LYS A 31 -14.561 0.459 1.222 1.00 0.00 O ATOM 427 CB LYS A 31 -17.205 0.936 2.121 1.00 0.00 C ATOM 428 CG LYS A 31 -18.491 1.741 2.188 1.00 0.00 C ATOM 429 CD LYS A 31 -18.788 2.200 3.606 1.00 0.00 C ATOM 430 CE LYS A 31 -19.470 1.107 4.414 1.00 0.00 C ATOM 431 NZ LYS A 31 -20.352 1.670 5.474 1.00 0.00 N ATOM 0 H LYS A 31 -18.231 -1.189 1.214 1.00 0.00 H new ATOM 0 HA LYS A 31 -17.016 1.160 -0.009 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -17.262 0.115 2.836 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -16.373 1.569 2.429 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -18.413 2.608 1.533 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -19.320 1.136 1.819 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -17.860 2.492 4.097 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -19.425 3.084 3.578 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -20.059 0.477 3.748 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -18.714 0.468 4.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -20.799 0.894 6.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -19.786 2.251 6.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -21.089 2.259 5.036 1.00 0.00 H new ATOM 445 N LEU A 32 -15.293 -1.294 0.017 1.00 0.00 N ATOM 446 CA LEU A 32 -13.972 -1.899 -0.110 1.00 0.00 C ATOM 447 C LEU A 32 -13.217 -1.315 -1.300 1.00 0.00 C ATOM 448 O LEU A 32 -12.077 -0.868 -1.167 1.00 0.00 O ATOM 449 CB LEU A 32 -14.097 -3.415 -0.265 1.00 0.00 C ATOM 450 CG LEU A 32 -12.851 -4.143 -0.774 1.00 0.00 C ATOM 451 CD1 LEU A 32 -11.888 -4.416 0.370 1.00 0.00 C ATOM 452 CD2 LEU A 32 -13.238 -5.440 -1.469 1.00 0.00 C ATOM 0 H LEU A 32 -16.041 -1.816 -0.439 1.00 0.00 H new ATOM 0 HA LEU A 32 -13.410 -1.678 0.797 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -14.371 -3.838 0.702 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.920 -3.624 -0.949 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.349 -3.502 -1.499 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -11.008 -4.934 -0.011 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.585 -3.472 0.824 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -12.379 -5.038 1.119 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -12.340 -5.944 -1.825 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.763 -6.087 -0.766 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.889 -5.219 -2.315 1.00 0.00 H new ATOM 464 N LYS A 33 -13.861 -1.319 -2.462 1.00 0.00 N ATOM 465 CA LYS A 33 -13.253 -0.787 -3.676 1.00 0.00 C ATOM 466 C LYS A 33 -12.770 0.644 -3.460 1.00 0.00 C ATOM 467 O LYS A 33 -11.610 0.962 -3.720 1.00 0.00 O ATOM 468 CB LYS A 33 -14.254 -0.829 -4.833 1.00 0.00 C ATOM 469 CG LYS A 33 -14.507 -2.228 -5.367 1.00 0.00 C ATOM 470 CD LYS A 33 -13.321 -2.743 -6.165 1.00 0.00 C ATOM 471 CE LYS A 33 -13.749 -3.773 -7.199 1.00 0.00 C ATOM 472 NZ LYS A 33 -13.719 -5.156 -6.649 1.00 0.00 N ATOM 0 H LYS A 33 -14.805 -1.685 -2.589 1.00 0.00 H new ATOM 0 HA LYS A 33 -12.393 -1.409 -3.925 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -15.199 -0.400 -4.501 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -13.886 -0.201 -5.644 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -14.709 -2.904 -4.537 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -15.396 -2.223 -5.997 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -12.827 -1.909 -6.664 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -12.591 -3.187 -5.488 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -14.756 -3.542 -7.546 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -13.091 -3.713 -8.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -14.017 -5.828 -7.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -12.753 -5.386 -6.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -14.366 -5.221 -5.837 1.00 0.00 H new ATOM 486 N GLU A 34 -13.666 1.501 -2.982 1.00 0.00 N ATOM 487 CA GLU A 34 -13.330 2.897 -2.731 1.00 0.00 C ATOM 488 C GLU A 34 -12.251 3.012 -1.657 1.00 0.00 C ATOM 489 O GLU A 34 -11.256 3.716 -1.833 1.00 0.00 O ATOM 490 CB GLU A 34 -14.575 3.677 -2.304 1.00 0.00 C ATOM 491 CG GLU A 34 -14.496 5.164 -2.607 1.00 0.00 C ATOM 492 CD GLU A 34 -14.948 5.498 -4.015 1.00 0.00 C ATOM 493 OE1 GLU A 34 -15.806 4.765 -4.551 1.00 0.00 O ATOM 494 OE2 GLU A 34 -14.445 6.490 -4.581 1.00 0.00 O ATOM 0 H GLU A 34 -14.630 1.253 -2.761 1.00 0.00 H new ATOM 0 HA GLU A 34 -12.944 3.323 -3.657 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -15.446 3.258 -2.808 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -14.729 3.541 -1.234 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -15.113 5.710 -1.893 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -13.470 5.505 -2.468 1.00 0.00 H new ATOM 501 N HIS A 35 -12.458 2.317 -0.543 1.00 0.00 N ATOM 502 CA HIS A 35 -11.504 2.340 0.560 1.00 0.00 C ATOM 503 C HIS A 35 -10.094 2.027 0.067 1.00 0.00 C ATOM 504 O HIS A 35 -9.194 2.860 0.164 1.00 0.00 O ATOM 505 CB HIS A 35 -11.914 1.336 1.638 1.00 0.00 C ATOM 506 CG HIS A 35 -10.772 0.864 2.483 1.00 0.00 C ATOM 507 ND1 HIS A 35 -10.175 1.648 3.448 1.00 0.00 N ATOM 508 CD2 HIS A 35 -10.117 -0.321 2.505 1.00 0.00 C ATOM 509 CE1 HIS A 35 -9.202 0.966 4.026 1.00 0.00 C ATOM 510 NE2 HIS A 35 -9.146 -0.232 3.472 1.00 0.00 N ATOM 0 H HIS A 35 -13.277 1.731 -0.380 1.00 0.00 H new ATOM 0 HA HIS A 35 -11.506 3.343 0.988 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -12.666 1.793 2.281 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -12.383 0.475 1.161 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -10.443 2.605 3.679 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -10.320 -1.177 1.879 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.561 1.327 4.817 1.00 0.00 H new ATOM 518 N GLU A 36 -9.912 0.820 -0.461 1.00 0.00 N ATOM 519 CA GLU A 36 -8.611 0.398 -0.967 1.00 0.00 C ATOM 520 C GLU A 36 -7.905 1.548 -1.679 1.00 0.00 C ATOM 521 O GLU A 36 -6.805 1.947 -1.297 1.00 0.00 O ATOM 522 CB GLU A 36 -8.772 -0.787 -1.922 1.00 0.00 C ATOM 523 CG GLU A 36 -8.822 -2.133 -1.219 1.00 0.00 C ATOM 524 CD GLU A 36 -8.362 -3.272 -2.108 1.00 0.00 C ATOM 525 OE1 GLU A 36 -8.905 -3.409 -3.225 1.00 0.00 O ATOM 526 OE2 GLU A 36 -7.461 -4.028 -1.687 1.00 0.00 O ATOM 0 H GLU A 36 -10.648 0.119 -0.549 1.00 0.00 H new ATOM 0 HA GLU A 36 -8.001 0.091 -0.118 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.686 -0.655 -2.501 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -7.944 -0.787 -2.630 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.196 -2.097 -0.328 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.841 -2.327 -0.885 1.00 0.00 H new ATOM 533 N ASP A 37 -8.545 2.075 -2.717 1.00 0.00 N ATOM 534 CA ASP A 37 -7.980 3.179 -3.483 1.00 0.00 C ATOM 535 C ASP A 37 -7.253 4.160 -2.568 1.00 0.00 C ATOM 536 O ASP A 37 -6.157 4.625 -2.884 1.00 0.00 O ATOM 537 CB ASP A 37 -9.079 3.906 -4.259 1.00 0.00 C ATOM 538 CG ASP A 37 -8.535 5.027 -5.122 1.00 0.00 C ATOM 539 OD1 ASP A 37 -7.479 5.591 -4.767 1.00 0.00 O ATOM 540 OD2 ASP A 37 -9.165 5.340 -6.154 1.00 0.00 O ATOM 0 H ASP A 37 -9.456 1.755 -3.047 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.260 2.766 -4.189 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -9.608 3.191 -4.889 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.807 4.313 -3.557 1.00 0.00 H new ATOM 545 N TYR A 38 -7.870 4.471 -1.434 1.00 0.00 N ATOM 546 CA TYR A 38 -7.284 5.399 -0.474 1.00 0.00 C ATOM 547 C TYR A 38 -6.241 4.700 0.393 1.00 0.00 C ATOM 548 O TYR A 38 -5.148 5.223 0.614 1.00 0.00 O ATOM 549 CB TYR A 38 -8.373 6.007 0.411 1.00 0.00 C ATOM 550 CG TYR A 38 -7.995 7.345 1.005 1.00 0.00 C ATOM 551 CD1 TYR A 38 -7.557 8.387 0.196 1.00 0.00 C ATOM 552 CD2 TYR A 38 -8.074 7.567 2.374 1.00 0.00 C ATOM 553 CE1 TYR A 38 -7.209 9.611 0.734 1.00 0.00 C ATOM 554 CE2 TYR A 38 -7.730 8.788 2.920 1.00 0.00 C ATOM 555 CZ TYR A 38 -7.298 9.806 2.097 1.00 0.00 C ATOM 556 OH TYR A 38 -6.952 11.024 2.638 1.00 0.00 O ATOM 0 H TYR A 38 -8.776 4.094 -1.157 1.00 0.00 H new ATOM 0 HA TYR A 38 -6.792 6.196 -1.032 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -9.283 6.124 -0.177 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -8.603 5.312 1.219 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -7.488 8.237 -0.871 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -8.410 6.771 3.022 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.869 10.410 0.092 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -7.799 8.944 3.986 1.00 0.00 H new ATOM 0 HH TYR A 38 -7.072 10.996 3.610 1.00 0.00 H new ATOM 566 N CYS A 39 -6.586 3.513 0.881 1.00 0.00 N ATOM 567 CA CYS A 39 -5.682 2.740 1.723 1.00 0.00 C ATOM 568 C CYS A 39 -4.233 2.933 1.287 1.00 0.00 C ATOM 569 O CYS A 39 -3.400 3.410 2.057 1.00 0.00 O ATOM 570 CB CYS A 39 -6.048 1.255 1.672 1.00 0.00 C ATOM 571 SG CYS A 39 -5.551 0.315 3.151 1.00 0.00 S ATOM 0 H CYS A 39 -7.486 3.066 0.707 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.785 3.098 2.747 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.126 1.162 1.541 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.580 0.806 0.796 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.414 0.515 4.102 1.00 0.00 H new ATOM 576 N GLY A 40 -3.939 2.559 0.045 1.00 0.00 N ATOM 577 CA GLY A 40 -2.591 2.699 -0.473 1.00 0.00 C ATOM 578 C GLY A 40 -2.125 4.141 -0.493 1.00 0.00 C ATOM 579 O GLY A 40 -0.983 4.436 -0.141 1.00 0.00 O ATOM 0 H GLY A 40 -4.611 2.161 -0.611 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.908 2.108 0.137 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.549 2.293 -1.484 1.00 0.00 H new ATOM 583 N ALA A 41 -3.009 5.042 -0.909 1.00 0.00 N ATOM 584 CA ALA A 41 -2.682 6.461 -0.974 1.00 0.00 C ATOM 585 C ALA A 41 -2.135 6.959 0.360 1.00 0.00 C ATOM 586 O ALA A 41 -1.218 7.779 0.397 1.00 0.00 O ATOM 587 CB ALA A 41 -3.907 7.267 -1.379 1.00 0.00 C ATOM 0 H ALA A 41 -3.958 4.814 -1.206 1.00 0.00 H new ATOM 0 HA ALA A 41 -1.907 6.596 -1.728 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.648 8.325 -1.423 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -4.252 6.936 -2.359 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.699 7.118 -0.646 1.00 0.00 H new ATOM 593 N ARG A 42 -2.705 6.460 1.451 1.00 0.00 N ATOM 594 CA ARG A 42 -2.276 6.857 2.787 1.00 0.00 C ATOM 595 C ARG A 42 -0.774 6.648 2.960 1.00 0.00 C ATOM 596 O ARG A 42 -0.248 5.573 2.671 1.00 0.00 O ATOM 597 CB ARG A 42 -3.038 6.061 3.848 1.00 0.00 C ATOM 598 CG ARG A 42 -4.547 6.215 3.758 1.00 0.00 C ATOM 599 CD ARG A 42 -5.259 5.325 4.764 1.00 0.00 C ATOM 600 NE ARG A 42 -6.565 4.886 4.279 1.00 0.00 N ATOM 601 CZ ARG A 42 -7.575 4.560 5.079 1.00 0.00 C ATOM 602 NH1 ARG A 42 -7.429 4.624 6.395 1.00 0.00 N ATOM 603 NH2 ARG A 42 -8.732 4.169 4.562 1.00 0.00 N ATOM 0 H ARG A 42 -3.465 5.780 1.437 1.00 0.00 H new ATOM 0 HA ARG A 42 -2.495 7.918 2.912 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -2.783 5.006 3.751 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.707 6.380 4.836 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.819 7.256 3.935 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.880 5.966 2.750 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -4.640 4.454 4.979 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -5.384 5.866 5.702 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.710 4.826 3.271 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -6.540 4.924 6.796 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -8.206 4.373 7.007 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -8.847 4.118 3.550 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -9.507 3.919 5.177 1.00 0.00 H new ATOM 617 N THR A 43 -0.088 7.684 3.433 1.00 0.00 N ATOM 618 CA THR A 43 1.352 7.615 3.643 1.00 0.00 C ATOM 619 C THR A 43 1.687 7.498 5.125 1.00 0.00 C ATOM 620 O THR A 43 1.159 8.243 5.950 1.00 0.00 O ATOM 621 CB THR A 43 2.064 8.852 3.063 1.00 0.00 C ATOM 622 OG1 THR A 43 1.610 10.036 3.729 1.00 0.00 O ATOM 623 CG2 THR A 43 1.807 8.974 1.569 1.00 0.00 C ATOM 0 H THR A 43 -0.507 8.581 3.678 1.00 0.00 H new ATOM 0 HA THR A 43 1.705 6.725 3.123 1.00 0.00 H new ATOM 0 HB THR A 43 3.136 8.735 3.222 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.069 10.818 3.356 1.00 0.00 H new ATOM 0 HG21 THR A 43 2.320 9.855 1.182 1.00 0.00 H new ATOM 0 HG22 THR A 43 2.181 8.085 1.062 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.736 9.070 1.391 1.00 0.00 H new ATOM 631 N GLU A 44 2.568 6.560 5.456 1.00 0.00 N ATOM 632 CA GLU A 44 2.972 6.347 6.841 1.00 0.00 C ATOM 633 C GLU A 44 4.447 6.688 7.036 1.00 0.00 C ATOM 634 O GLU A 44 5.268 6.476 6.143 1.00 0.00 O ATOM 635 CB GLU A 44 2.714 4.896 7.254 1.00 0.00 C ATOM 636 CG GLU A 44 3.706 3.909 6.661 1.00 0.00 C ATOM 637 CD GLU A 44 5.049 3.937 7.364 1.00 0.00 C ATOM 638 OE1 GLU A 44 5.087 3.656 8.580 1.00 0.00 O ATOM 639 OE2 GLU A 44 6.061 4.241 6.699 1.00 0.00 O ATOM 0 H GLU A 44 3.016 5.936 4.785 1.00 0.00 H new ATOM 0 HA GLU A 44 2.377 7.008 7.472 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.749 4.825 8.341 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.707 4.614 6.948 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.291 2.903 6.719 1.00 0.00 H new ATOM 0 HG3 GLU A 44 3.849 4.134 5.604 1.00 0.00 H new ATOM 646 N LEU A 45 4.775 7.218 8.209 1.00 0.00 N ATOM 647 CA LEU A 45 6.151 7.590 8.522 1.00 0.00 C ATOM 648 C LEU A 45 6.947 6.379 8.999 1.00 0.00 C ATOM 649 O LEU A 45 6.741 5.884 10.107 1.00 0.00 O ATOM 650 CB LEU A 45 6.173 8.683 9.592 1.00 0.00 C ATOM 651 CG LEU A 45 7.388 9.612 9.578 1.00 0.00 C ATOM 652 CD1 LEU A 45 7.192 10.762 10.554 1.00 0.00 C ATOM 653 CD2 LEU A 45 8.655 8.838 9.910 1.00 0.00 C ATOM 0 H LEU A 45 4.108 7.400 8.959 1.00 0.00 H new ATOM 0 HA LEU A 45 6.615 7.971 7.612 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.275 9.291 9.481 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.116 8.207 10.571 1.00 0.00 H new ATOM 0 HG LEU A 45 7.492 10.027 8.576 1.00 0.00 H new ATOM 0 HD11 LEU A 45 8.066 11.412 10.530 1.00 0.00 H new ATOM 0 HD12 LEU A 45 6.308 11.333 10.271 1.00 0.00 H new ATOM 0 HD13 LEU A 45 7.061 10.366 11.561 1.00 0.00 H new ATOM 0 HD21 LEU A 45 9.509 9.515 9.895 1.00 0.00 H new ATOM 0 HD22 LEU A 45 8.561 8.394 10.901 1.00 0.00 H new ATOM 0 HD23 LEU A 45 8.804 8.050 9.172 1.00 0.00 H new ATOM 665 N CYS A 46 7.859 5.908 8.155 1.00 0.00 N ATOM 666 CA CYS A 46 8.688 4.757 8.489 1.00 0.00 C ATOM 667 C CYS A 46 9.527 5.034 9.734 1.00 0.00 C ATOM 668 O CYS A 46 9.743 6.187 10.106 1.00 0.00 O ATOM 669 CB CYS A 46 9.601 4.401 7.314 1.00 0.00 C ATOM 670 SG CYS A 46 10.637 2.930 7.597 1.00 0.00 S ATOM 0 H CYS A 46 8.042 6.306 7.234 1.00 0.00 H new ATOM 0 HA CYS A 46 8.029 3.914 8.696 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.988 4.235 6.428 1.00 0.00 H new ATOM 0 HB3 CYS A 46 10.248 5.252 7.099 1.00 0.00 H new ATOM 0 HG CYS A 46 10.222 1.956 6.843 1.00 0.00 H new ATOM 675 N GLY A 47 9.998 3.967 10.373 1.00 0.00 N ATOM 676 CA GLY A 47 10.808 4.116 11.568 1.00 0.00 C ATOM 677 C GLY A 47 12.292 4.024 11.278 1.00 0.00 C ATOM 678 O GLY A 47 13.104 4.657 11.951 1.00 0.00 O ATOM 0 H GLY A 47 9.833 3.003 10.084 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.591 5.078 12.033 1.00 0.00 H new ATOM 0 HA3 GLY A 47 10.533 3.345 12.288 1.00 0.00 H new ATOM 682 N ASN A 48 12.649 3.230 10.273 1.00 0.00 N ATOM 683 CA ASN A 48 14.047 3.054 9.896 1.00 0.00 C ATOM 684 C ASN A 48 14.590 4.310 9.221 1.00 0.00 C ATOM 685 O ASN A 48 15.466 4.988 9.758 1.00 0.00 O ATOM 686 CB ASN A 48 14.198 1.853 8.961 1.00 0.00 C ATOM 687 CG ASN A 48 15.647 1.444 8.774 1.00 0.00 C ATOM 688 OD1 ASN A 48 16.308 1.012 9.718 1.00 0.00 O ATOM 689 ND2 ASN A 48 16.146 1.581 7.551 1.00 0.00 N ATOM 0 H ASN A 48 11.989 2.698 9.705 1.00 0.00 H new ATOM 0 HA ASN A 48 14.622 2.873 10.804 1.00 0.00 H new ATOM 0 HB2 ASN A 48 13.634 1.011 9.362 1.00 0.00 H new ATOM 0 HB3 ASN A 48 13.763 2.094 7.991 1.00 0.00 H new ATOM 0 HD21 ASN A 48 17.115 1.324 7.364 1.00 0.00 H new ATOM 0 HD22 ASN A 48 15.560 1.944 6.799 1.00 0.00 H new ATOM 696 N CYS A 49 14.063 4.615 8.040 1.00 0.00 N ATOM 697 CA CYS A 49 14.493 5.788 7.290 1.00 0.00 C ATOM 698 C CYS A 49 13.882 7.060 7.871 1.00 0.00 C ATOM 699 O CYS A 49 14.577 8.050 8.093 1.00 0.00 O ATOM 700 CB CYS A 49 14.103 5.649 5.817 1.00 0.00 C ATOM 701 SG CYS A 49 12.309 5.515 5.532 1.00 0.00 S ATOM 0 H CYS A 49 13.337 4.065 7.582 1.00 0.00 H new ATOM 0 HA CYS A 49 15.578 5.859 7.367 1.00 0.00 H new ATOM 0 HB2 CYS A 49 14.484 6.511 5.269 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.592 4.767 5.404 1.00 0.00 H new ATOM 0 HG CYS A 49 11.827 4.544 6.250 1.00 0.00 H new ATOM 706 N GLY A 50 12.576 7.024 8.116 1.00 0.00 N ATOM 707 CA GLY A 50 11.892 8.178 8.670 1.00 0.00 C ATOM 708 C GLY A 50 11.360 9.106 7.596 1.00 0.00 C ATOM 709 O GLY A 50 11.427 10.328 7.734 1.00 0.00 O ATOM 0 H GLY A 50 11.979 6.216 7.941 1.00 0.00 H new ATOM 0 HA2 GLY A 50 11.066 7.841 9.297 1.00 0.00 H new ATOM 0 HA3 GLY A 50 12.577 8.728 9.315 1.00 0.00 H new ATOM 713 N ARG A 51 10.832 8.527 6.523 1.00 0.00 N ATOM 714 CA ARG A 51 10.288 9.311 5.421 1.00 0.00 C ATOM 715 C ARG A 51 8.859 8.883 5.102 1.00 0.00 C ATOM 716 O ARG A 51 8.462 7.752 5.381 1.00 0.00 O ATOM 717 CB ARG A 51 11.167 9.159 4.178 1.00 0.00 C ATOM 718 CG ARG A 51 12.607 9.596 4.392 1.00 0.00 C ATOM 719 CD ARG A 51 13.348 9.741 3.072 1.00 0.00 C ATOM 720 NE ARG A 51 12.820 10.838 2.265 1.00 0.00 N ATOM 721 CZ ARG A 51 13.271 11.142 1.053 1.00 0.00 C ATOM 722 NH1 ARG A 51 14.252 10.435 0.511 1.00 0.00 N ATOM 723 NH2 ARG A 51 12.740 12.156 0.382 1.00 0.00 N ATOM 0 H ARG A 51 10.769 7.517 6.393 1.00 0.00 H new ATOM 0 HA ARG A 51 10.276 10.358 5.724 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.156 8.116 3.861 1.00 0.00 H new ATOM 0 HB3 ARG A 51 10.736 9.743 3.365 1.00 0.00 H new ATOM 0 HG2 ARG A 51 12.624 10.546 4.926 1.00 0.00 H new ATOM 0 HG3 ARG A 51 13.120 8.868 5.020 1.00 0.00 H new ATOM 0 HD2 ARG A 51 14.407 9.912 3.268 1.00 0.00 H new ATOM 0 HD3 ARG A 51 13.274 8.810 2.511 1.00 0.00 H new ATOM 0 HE ARG A 51 12.064 11.401 2.653 1.00 0.00 H new ATOM 0 HH11 ARG A 51 14.663 9.655 1.025 1.00 0.00 H new ATOM 0 HH12 ARG A 51 14.596 10.671 -0.420 1.00 0.00 H new ATOM 0 HH21 ARG A 51 11.985 12.702 0.797 1.00 0.00 H new ATOM 0 HH22 ARG A 51 13.087 12.389 -0.549 1.00 0.00 H new ATOM 737 N ASN A 52 8.091 9.795 4.515 1.00 0.00 N ATOM 738 CA ASN A 52 6.705 9.513 4.160 1.00 0.00 C ATOM 739 C ASN A 52 6.632 8.609 2.933 1.00 0.00 C ATOM 740 O ASN A 52 7.028 9.000 1.835 1.00 0.00 O ATOM 741 CB ASN A 52 5.949 10.816 3.892 1.00 0.00 C ATOM 742 CG ASN A 52 6.115 11.821 5.016 1.00 0.00 C ATOM 743 OD1 ASN A 52 6.869 12.787 4.894 1.00 0.00 O ATOM 744 ND2 ASN A 52 5.408 11.598 6.118 1.00 0.00 N ATOM 0 H ASN A 52 8.405 10.735 4.275 1.00 0.00 H new ATOM 0 HA ASN A 52 6.239 8.997 4.999 1.00 0.00 H new ATOM 0 HB2 ASN A 52 6.305 11.255 2.960 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.890 10.597 3.757 1.00 0.00 H new ATOM 0 HD21 ASN A 52 5.477 12.240 6.907 1.00 0.00 H new ATOM 0 HD22 ASN A 52 4.796 10.784 6.175 1.00 0.00 H new ATOM 751 N VAL A 53 6.122 7.397 3.127 1.00 0.00 N ATOM 752 CA VAL A 53 5.994 6.437 2.037 1.00 0.00 C ATOM 753 C VAL A 53 4.579 5.877 1.960 1.00 0.00 C ATOM 754 O VAL A 53 3.945 5.618 2.985 1.00 0.00 O ATOM 755 CB VAL A 53 6.988 5.271 2.197 1.00 0.00 C ATOM 756 CG1 VAL A 53 6.994 4.399 0.951 1.00 0.00 C ATOM 757 CG2 VAL A 53 8.384 5.798 2.495 1.00 0.00 C ATOM 0 H VAL A 53 5.791 7.056 4.030 1.00 0.00 H new ATOM 0 HA VAL A 53 6.219 6.973 1.115 1.00 0.00 H new ATOM 0 HB VAL A 53 6.668 4.657 3.039 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.702 3.581 1.083 1.00 0.00 H new ATOM 0 HG12 VAL A 53 5.996 3.992 0.787 1.00 0.00 H new ATOM 0 HG13 VAL A 53 7.288 4.998 0.089 1.00 0.00 H new ATOM 0 HG21 VAL A 53 9.073 4.961 2.605 1.00 0.00 H new ATOM 0 HG22 VAL A 53 8.715 6.435 1.675 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.365 6.376 3.419 1.00 0.00 H new ATOM 767 N LEU A 54 4.087 5.691 0.740 1.00 0.00 N ATOM 768 CA LEU A 54 2.745 5.160 0.529 1.00 0.00 C ATOM 769 C LEU A 54 2.629 3.740 1.072 1.00 0.00 C ATOM 770 O LEU A 54 3.629 3.035 1.216 1.00 0.00 O ATOM 771 CB LEU A 54 2.397 5.179 -0.961 1.00 0.00 C ATOM 772 CG LEU A 54 2.406 6.551 -1.635 1.00 0.00 C ATOM 773 CD1 LEU A 54 2.792 6.423 -3.101 1.00 0.00 C ATOM 774 CD2 LEU A 54 1.047 7.222 -1.496 1.00 0.00 C ATOM 0 H LEU A 54 4.597 5.900 -0.118 1.00 0.00 H new ATOM 0 HA LEU A 54 2.041 5.793 1.069 1.00 0.00 H new ATOM 0 HB2 LEU A 54 3.101 4.534 -1.486 1.00 0.00 H new ATOM 0 HB3 LEU A 54 1.407 4.741 -1.088 1.00 0.00 H new ATOM 0 HG LEU A 54 3.149 7.174 -1.138 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.793 7.410 -3.564 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.787 5.985 -3.178 1.00 0.00 H new ATOM 0 HD13 LEU A 54 2.073 5.783 -3.612 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.072 8.198 -1.981 1.00 0.00 H new ATOM 0 HD22 LEU A 54 0.285 6.601 -1.967 1.00 0.00 H new ATOM 0 HD23 LEU A 54 0.810 7.348 -0.440 1.00 0.00 H new ATOM 786 N VAL A 55 1.402 3.324 1.370 1.00 0.00 N ATOM 787 CA VAL A 55 1.155 1.986 1.894 1.00 0.00 C ATOM 788 C VAL A 55 1.189 0.945 0.781 1.00 0.00 C ATOM 789 O VAL A 55 1.603 -0.195 0.994 1.00 0.00 O ATOM 790 CB VAL A 55 -0.204 1.908 2.615 1.00 0.00 C ATOM 791 CG1 VAL A 55 -0.484 0.485 3.075 1.00 0.00 C ATOM 792 CG2 VAL A 55 -0.240 2.873 3.789 1.00 0.00 C ATOM 0 H VAL A 55 0.564 3.894 1.257 1.00 0.00 H new ATOM 0 HA VAL A 55 1.950 1.774 2.609 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.985 2.197 1.912 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.448 0.450 3.582 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.504 -0.179 2.211 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.299 0.164 3.762 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -1.207 2.805 4.287 1.00 0.00 H new ATOM 0 HG22 VAL A 55 0.550 2.617 4.495 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -0.089 3.890 3.428 1.00 0.00 H new ATOM 802 N LYS A 56 0.750 1.343 -0.408 1.00 0.00 N ATOM 803 CA LYS A 56 0.731 0.446 -1.557 1.00 0.00 C ATOM 804 C LYS A 56 2.144 0.194 -2.074 1.00 0.00 C ATOM 805 O LYS A 56 2.409 -0.825 -2.712 1.00 0.00 O ATOM 806 CB LYS A 56 -0.135 1.034 -2.674 1.00 0.00 C ATOM 807 CG LYS A 56 0.294 2.424 -3.109 1.00 0.00 C ATOM 808 CD LYS A 56 -0.078 2.695 -4.557 1.00 0.00 C ATOM 809 CE LYS A 56 0.200 4.140 -4.943 1.00 0.00 C ATOM 810 NZ LYS A 56 -0.817 5.070 -4.379 1.00 0.00 N ATOM 0 H LYS A 56 0.402 2.282 -0.601 1.00 0.00 H new ATOM 0 HA LYS A 56 0.305 -0.505 -1.237 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -0.104 0.367 -3.536 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -1.171 1.071 -2.337 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.176 3.168 -2.466 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.372 2.529 -2.984 1.00 0.00 H new ATOM 0 HD2 LYS A 56 0.486 2.028 -5.209 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.134 2.473 -4.710 1.00 0.00 H new ATOM 0 HE2 LYS A 56 1.190 4.426 -4.589 1.00 0.00 H new ATOM 0 HE3 LYS A 56 0.212 4.230 -6.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -0.642 6.032 -4.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.767 4.762 -4.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -0.753 5.066 -3.341 1.00 0.00 H new ATOM 824 N ASP A 57 3.047 1.127 -1.794 1.00 0.00 N ATOM 825 CA ASP A 57 4.433 1.005 -2.228 1.00 0.00 C ATOM 826 C ASP A 57 5.285 0.347 -1.148 1.00 0.00 C ATOM 827 O ASP A 57 6.366 -0.176 -1.426 1.00 0.00 O ATOM 828 CB ASP A 57 5.004 2.380 -2.578 1.00 0.00 C ATOM 829 CG ASP A 57 5.683 3.043 -1.396 1.00 0.00 C ATOM 830 OD1 ASP A 57 6.893 2.805 -1.197 1.00 0.00 O ATOM 831 OD2 ASP A 57 5.005 3.798 -0.669 1.00 0.00 O ATOM 0 H ASP A 57 2.843 1.977 -1.268 1.00 0.00 H new ATOM 0 HA ASP A 57 4.455 0.375 -3.117 1.00 0.00 H new ATOM 0 HB2 ASP A 57 5.720 2.276 -3.393 1.00 0.00 H new ATOM 0 HB3 ASP A 57 4.201 3.022 -2.939 1.00 0.00 H new ATOM 836 N LEU A 58 4.793 0.377 0.086 1.00 0.00 N ATOM 837 CA LEU A 58 5.510 -0.216 1.210 1.00 0.00 C ATOM 838 C LEU A 58 6.038 -1.601 0.850 1.00 0.00 C ATOM 839 O LEU A 58 6.974 -2.102 1.473 1.00 0.00 O ATOM 840 CB LEU A 58 4.595 -0.309 2.432 1.00 0.00 C ATOM 841 CG LEU A 58 4.640 0.877 3.396 1.00 0.00 C ATOM 842 CD1 LEU A 58 3.676 0.662 4.553 1.00 0.00 C ATOM 843 CD2 LEU A 58 6.056 1.090 3.912 1.00 0.00 C ATOM 0 H LEU A 58 3.901 0.805 0.334 1.00 0.00 H new ATOM 0 HA LEU A 58 6.359 0.426 1.447 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.569 -0.430 2.084 1.00 0.00 H new ATOM 0 HB3 LEU A 58 4.853 -1.212 2.986 1.00 0.00 H new ATOM 0 HG LEU A 58 4.332 1.772 2.856 1.00 0.00 H new ATOM 0 HD11 LEU A 58 3.722 1.516 5.228 1.00 0.00 H new ATOM 0 HD12 LEU A 58 2.662 0.559 4.167 1.00 0.00 H new ATOM 0 HD13 LEU A 58 3.953 -0.243 5.094 1.00 0.00 H new ATOM 0 HD21 LEU A 58 6.070 1.938 4.597 1.00 0.00 H new ATOM 0 HD22 LEU A 58 6.391 0.195 4.436 1.00 0.00 H new ATOM 0 HD23 LEU A 58 6.723 1.290 3.073 1.00 0.00 H new ATOM 855 N LYS A 59 5.434 -2.214 -0.162 1.00 0.00 N ATOM 856 CA LYS A 59 5.844 -3.540 -0.609 1.00 0.00 C ATOM 857 C LYS A 59 7.301 -3.535 -1.060 1.00 0.00 C ATOM 858 O LYS A 59 8.047 -4.479 -0.796 1.00 0.00 O ATOM 859 CB LYS A 59 4.947 -4.015 -1.754 1.00 0.00 C ATOM 860 CG LYS A 59 5.019 -3.134 -2.989 1.00 0.00 C ATOM 861 CD LYS A 59 4.456 -3.840 -4.211 1.00 0.00 C ATOM 862 CE LYS A 59 2.936 -3.806 -4.224 1.00 0.00 C ATOM 863 NZ LYS A 59 2.414 -2.481 -4.657 1.00 0.00 N ATOM 0 H LYS A 59 4.658 -1.813 -0.689 1.00 0.00 H new ATOM 0 HA LYS A 59 5.744 -4.227 0.232 1.00 0.00 H new ATOM 0 HB2 LYS A 59 5.228 -5.032 -2.027 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.915 -4.053 -1.404 1.00 0.00 H new ATOM 0 HG2 LYS A 59 4.464 -2.212 -2.812 1.00 0.00 H new ATOM 0 HG3 LYS A 59 6.055 -2.852 -3.176 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.839 -3.366 -5.115 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.798 -4.875 -4.224 1.00 0.00 H new ATOM 0 HE2 LYS A 59 2.561 -4.580 -4.894 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.559 -4.037 -3.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 1.514 -2.611 -5.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 2.259 -1.879 -3.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.103 -2.026 -5.289 1.00 0.00 H new ATOM 877 N THR A 60 7.703 -2.466 -1.740 1.00 0.00 N ATOM 878 CA THR A 60 9.070 -2.338 -2.226 1.00 0.00 C ATOM 879 C THR A 60 9.767 -1.136 -1.599 1.00 0.00 C ATOM 880 O THR A 60 10.787 -0.664 -2.102 1.00 0.00 O ATOM 881 CB THR A 60 9.110 -2.198 -3.760 1.00 0.00 C ATOM 882 OG1 THR A 60 8.236 -1.143 -4.178 1.00 0.00 O ATOM 883 CG2 THR A 60 8.702 -3.499 -4.433 1.00 0.00 C ATOM 0 H THR A 60 7.100 -1.675 -1.967 1.00 0.00 H new ATOM 0 HA THR A 60 9.594 -3.249 -1.938 1.00 0.00 H new ATOM 0 HB THR A 60 10.132 -1.961 -4.055 1.00 0.00 H new ATOM 0 HG1 THR A 60 8.268 -1.059 -5.154 1.00 0.00 H new ATOM 0 HG21 THR A 60 8.738 -3.376 -5.515 1.00 0.00 H new ATOM 0 HG22 THR A 60 9.387 -4.293 -4.135 1.00 0.00 H new ATOM 0 HG23 THR A 60 7.688 -3.762 -4.131 1.00 0.00 H new ATOM 891 N HIS A 61 9.210 -0.643 -0.497 1.00 0.00 N ATOM 892 CA HIS A 61 9.780 0.504 0.200 1.00 0.00 C ATOM 893 C HIS A 61 11.089 0.128 0.888 1.00 0.00 C ATOM 894 O HIS A 61 12.068 0.874 0.863 1.00 0.00 O ATOM 895 CB HIS A 61 8.787 1.047 1.229 1.00 0.00 C ATOM 896 CG HIS A 61 9.423 1.902 2.281 1.00 0.00 C ATOM 897 ND1 HIS A 61 10.116 3.059 1.993 1.00 0.00 N ATOM 898 CD2 HIS A 61 9.467 1.765 3.627 1.00 0.00 C ATOM 899 CE1 HIS A 61 10.559 3.595 3.116 1.00 0.00 C ATOM 900 NE2 HIS A 61 10.179 2.829 4.123 1.00 0.00 N ATOM 0 H HIS A 61 8.365 -1.020 -0.068 1.00 0.00 H new ATOM 0 HA HIS A 61 9.988 1.279 -0.538 1.00 0.00 H new ATOM 0 HB2 HIS A 61 8.023 1.628 0.713 1.00 0.00 H new ATOM 0 HB3 HIS A 61 8.280 0.210 1.710 1.00 0.00 H new ATOM 0 HD2 HIS A 61 9.024 0.967 4.204 1.00 0.00 H new ATOM 0 HE1 HIS A 61 11.134 4.505 3.197 1.00 0.00 H new ATOM 0 HE2 HIS A 61 10.381 3.000 5.108 1.00 0.00 H new ATOM 908 N PRO A 62 11.108 -1.056 1.517 1.00 0.00 N ATOM 909 CA PRO A 62 12.290 -1.558 2.224 1.00 0.00 C ATOM 910 C PRO A 62 13.560 -1.437 1.388 1.00 0.00 C ATOM 911 O PRO A 62 14.619 -1.079 1.902 1.00 0.00 O ATOM 912 CB PRO A 62 11.955 -3.030 2.475 1.00 0.00 C ATOM 913 CG PRO A 62 10.466 -3.081 2.498 1.00 0.00 C ATOM 914 CD PRO A 62 9.977 -1.997 1.588 1.00 0.00 C ATOM 0 HA PRO A 62 12.492 -0.991 3.133 1.00 0.00 H new ATOM 0 HB2 PRO A 62 12.361 -3.668 1.690 1.00 0.00 H new ATOM 0 HB3 PRO A 62 12.378 -3.377 3.418 1.00 0.00 H new ATOM 0 HG2 PRO A 62 10.108 -4.055 2.165 1.00 0.00 H new ATOM 0 HG3 PRO A 62 10.091 -2.933 3.511 1.00 0.00 H new ATOM 0 HD2 PRO A 62 9.720 -2.388 0.603 1.00 0.00 H new ATOM 0 HD3 PRO A 62 9.082 -1.517 1.984 1.00 0.00 H new ATOM 922 N GLU A 63 13.445 -1.736 0.098 1.00 0.00 N ATOM 923 CA GLU A 63 14.585 -1.660 -0.808 1.00 0.00 C ATOM 924 C GLU A 63 15.225 -0.276 -0.762 1.00 0.00 C ATOM 925 O GLU A 63 16.409 -0.137 -0.453 1.00 0.00 O ATOM 926 CB GLU A 63 14.151 -1.986 -2.239 1.00 0.00 C ATOM 927 CG GLU A 63 13.727 -3.432 -2.432 1.00 0.00 C ATOM 928 CD GLU A 63 13.791 -3.870 -3.882 1.00 0.00 C ATOM 929 OE1 GLU A 63 14.793 -3.551 -4.555 1.00 0.00 O ATOM 930 OE2 GLU A 63 12.838 -4.533 -4.343 1.00 0.00 O ATOM 0 H GLU A 63 12.575 -2.033 -0.343 1.00 0.00 H new ATOM 0 HA GLU A 63 15.323 -2.394 -0.484 1.00 0.00 H new ATOM 0 HB2 GLU A 63 13.323 -1.333 -2.516 1.00 0.00 H new ATOM 0 HB3 GLU A 63 14.974 -1.764 -2.919 1.00 0.00 H new ATOM 0 HG2 GLU A 63 14.369 -4.078 -1.833 1.00 0.00 H new ATOM 0 HG3 GLU A 63 12.710 -3.561 -2.062 1.00 0.00 H new ATOM 937 N VAL A 64 14.434 0.746 -1.072 1.00 0.00 N ATOM 938 CA VAL A 64 14.922 2.120 -1.065 1.00 0.00 C ATOM 939 C VAL A 64 15.121 2.626 0.359 1.00 0.00 C ATOM 940 O VAL A 64 15.913 3.538 0.601 1.00 0.00 O ATOM 941 CB VAL A 64 13.953 3.063 -1.802 1.00 0.00 C ATOM 942 CG1 VAL A 64 13.811 2.651 -3.260 1.00 0.00 C ATOM 943 CG2 VAL A 64 12.598 3.081 -1.111 1.00 0.00 C ATOM 0 H VAL A 64 13.452 0.648 -1.331 1.00 0.00 H new ATOM 0 HA VAL A 64 15.881 2.118 -1.584 1.00 0.00 H new ATOM 0 HB VAL A 64 14.364 4.072 -1.773 1.00 0.00 H new ATOM 0 HG11 VAL A 64 13.122 3.329 -3.764 1.00 0.00 H new ATOM 0 HG12 VAL A 64 14.785 2.695 -3.747 1.00 0.00 H new ATOM 0 HG13 VAL A 64 13.424 1.634 -3.315 1.00 0.00 H new ATOM 0 HG21 VAL A 64 11.926 3.753 -1.645 1.00 0.00 H new ATOM 0 HG22 VAL A 64 12.178 2.075 -1.107 1.00 0.00 H new ATOM 0 HG23 VAL A 64 12.718 3.428 -0.085 1.00 0.00 H new ATOM 953 N CYS A 65 14.398 2.028 1.300 1.00 0.00 N ATOM 954 CA CYS A 65 14.495 2.417 2.702 1.00 0.00 C ATOM 955 C CYS A 65 15.857 2.040 3.278 1.00 0.00 C ATOM 956 O CYS A 65 16.400 0.980 2.973 1.00 0.00 O ATOM 957 CB CYS A 65 13.383 1.751 3.515 1.00 0.00 C ATOM 958 SG CYS A 65 13.570 1.934 5.318 1.00 0.00 S ATOM 0 H CYS A 65 13.738 1.272 1.117 1.00 0.00 H new ATOM 0 HA CYS A 65 14.382 3.499 2.762 1.00 0.00 H new ATOM 0 HB2 CYS A 65 12.424 2.174 3.215 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.354 0.689 3.269 1.00 0.00 H new ATOM 0 HG CYS A 65 13.173 3.118 5.677 1.00 0.00 H new ATOM 963 N GLY A 66 16.403 2.919 4.114 1.00 0.00 N ATOM 964 CA GLY A 66 17.696 2.661 4.720 1.00 0.00 C ATOM 965 C GLY A 66 18.836 3.293 3.945 1.00 0.00 C ATOM 966 O GLY A 66 19.527 4.175 4.454 1.00 0.00 O ATOM 0 H GLY A 66 15.973 3.804 4.382 1.00 0.00 H new ATOM 0 HA2 GLY A 66 17.698 3.044 5.741 1.00 0.00 H new ATOM 0 HA3 GLY A 66 17.856 1.585 4.783 1.00 0.00 H new