USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=14 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 120:sc= 0.534 USER MOD Set 1.2: A 49 CYS SG : rot -46:sc= -1.44 USER MOD Set 1.3: A 61 HIS : no HD1:sc= -5.24! C(o=-8.1!,f=-9.6!) USER MOD Set 1.4: A 65 CYS SG : rot 67:sc= -1.97! USER MOD Set 2.1: A 21 GLN : amide:sc= 0 X(o=0.059,f=-0.051) USER MOD Set 2.2: A 22 HIS : no HD1:sc= 0.0591 X(o=0.059,f=-0.37) USER MOD Set 3.1: A 20 CYS SG : rot 33:sc= 1.1 USER MOD Set 3.2: A 23 CYS SG : rot -114:sc= -2.12 USER MOD Set 3.3: A 35 HIS : no HE2:sc= -0.919 K(o=-3.3,f=-4.1) USER MOD Set 3.4: A 39 CYS SG : rot 98:sc= -1.37 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -161:sc= -0.069 (180deg=-0.346) USER MOD Single : A 33 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.498) 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 48 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 52 ASN : amide:sc= 0.29 K(o=0.29,f=-4.6!) USER MOD Single : A 56 LYS NZ :NH3+ 153:sc= -0.157 (180deg=-0.716) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot 113:sc= 0.0774 USER MOD ----------------------------------------------------------------- ATOM 210 N LEU A 17 -18.445 -9.341 4.326 1.00 0.00 N ATOM 211 CA LEU A 17 -17.473 -8.282 4.576 1.00 0.00 C ATOM 212 C LEU A 17 -16.196 -8.514 3.775 1.00 0.00 C ATOM 213 O LEU A 17 -15.775 -9.653 3.575 1.00 0.00 O ATOM 214 CB LEU A 17 -17.146 -8.205 6.068 1.00 0.00 C ATOM 215 CG LEU A 17 -18.159 -7.462 6.940 1.00 0.00 C ATOM 216 CD1 LEU A 17 -17.909 -7.750 8.412 1.00 0.00 C ATOM 217 CD2 LEU A 17 -18.098 -5.965 6.670 1.00 0.00 C ATOM 0 HA LEU A 17 -17.913 -7.337 4.257 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -17.044 -9.221 6.450 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -16.175 -7.722 6.182 1.00 0.00 H new ATOM 0 HG LEU A 17 -19.158 -7.817 6.686 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -18.639 -7.213 9.017 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -18.004 -8.820 8.594 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -16.904 -7.423 8.681 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -18.825 -5.452 7.299 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -17.098 -5.595 6.896 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -18.327 -5.775 5.621 1.00 0.00 H new ATOM 229 N ALA A 18 -15.583 -7.426 3.320 1.00 0.00 N ATOM 230 CA ALA A 18 -14.352 -7.510 2.545 1.00 0.00 C ATOM 231 C ALA A 18 -13.173 -6.933 3.321 1.00 0.00 C ATOM 232 O ALA A 18 -13.204 -5.780 3.750 1.00 0.00 O ATOM 233 CB ALA A 18 -14.515 -6.789 1.215 1.00 0.00 C ATOM 0 H ALA A 18 -15.919 -6.476 3.475 1.00 0.00 H new ATOM 0 HA ALA A 18 -14.145 -8.563 2.352 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.588 -6.860 0.647 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -15.324 -7.250 0.648 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -14.750 -5.740 1.396 1.00 0.00 H new ATOM 239 N VAL A 19 -12.135 -7.743 3.500 1.00 0.00 N ATOM 240 CA VAL A 19 -10.945 -7.313 4.225 1.00 0.00 C ATOM 241 C VAL A 19 -9.874 -6.801 3.269 1.00 0.00 C ATOM 242 O VAL A 19 -9.708 -7.325 2.167 1.00 0.00 O ATOM 243 CB VAL A 19 -10.358 -8.458 5.071 1.00 0.00 C ATOM 244 CG1 VAL A 19 -9.096 -8.002 5.786 1.00 0.00 C ATOM 245 CG2 VAL A 19 -11.390 -8.968 6.066 1.00 0.00 C ATOM 0 H VAL A 19 -12.094 -8.701 3.153 1.00 0.00 H new ATOM 0 HA VAL A 19 -11.253 -6.504 4.887 1.00 0.00 H new ATOM 0 HB VAL A 19 -10.092 -9.279 4.405 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.696 -8.825 6.379 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.354 -7.690 5.051 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.332 -7.164 6.442 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.958 -9.777 6.655 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -11.689 -8.156 6.729 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -12.263 -9.337 5.528 1.00 0.00 H new ATOM 255 N CYS A 20 -9.147 -5.775 3.697 1.00 0.00 N ATOM 256 CA CYS A 20 -8.091 -5.191 2.880 1.00 0.00 C ATOM 257 C CYS A 20 -6.869 -6.104 2.837 1.00 0.00 C ATOM 258 O CYS A 20 -6.712 -6.986 3.681 1.00 0.00 O ATOM 259 CB CYS A 20 -7.696 -3.817 3.425 1.00 0.00 C ATOM 260 SG CYS A 20 -6.602 -2.865 2.322 1.00 0.00 S ATOM 0 H CYS A 20 -9.270 -5.330 4.607 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.473 -5.076 1.866 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.601 -3.238 3.610 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.199 -3.948 4.386 1.00 0.00 H new ATOM 0 HG CYS A 20 -6.885 -3.144 1.084 1.00 0.00 H new ATOM 265 N GLN A 21 -6.007 -5.885 1.849 1.00 0.00 N ATOM 266 CA GLN A 21 -4.800 -6.688 1.697 1.00 0.00 C ATOM 267 C GLN A 21 -3.585 -5.955 2.255 1.00 0.00 C ATOM 268 O GLN A 21 -2.580 -6.575 2.605 1.00 0.00 O ATOM 269 CB GLN A 21 -4.572 -7.030 0.223 1.00 0.00 C ATOM 270 CG GLN A 21 -4.355 -5.810 -0.658 1.00 0.00 C ATOM 271 CD GLN A 21 -3.978 -6.176 -2.079 1.00 0.00 C ATOM 272 OE1 GLN A 21 -2.839 -5.977 -2.503 1.00 0.00 O ATOM 273 NE2 GLN A 21 -4.935 -6.716 -2.826 1.00 0.00 N ATOM 0 H GLN A 21 -6.122 -5.158 1.142 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.935 -7.611 2.260 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.705 -7.686 0.141 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.431 -7.588 -0.149 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -5.265 -5.209 -0.671 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.570 -5.190 -0.226 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -5.865 -6.863 -2.435 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -4.739 -6.983 -3.791 1.00 0.00 H new ATOM 282 N HIS A 22 -3.682 -4.632 2.334 1.00 0.00 N ATOM 283 CA HIS A 22 -2.590 -3.814 2.850 1.00 0.00 C ATOM 284 C HIS A 22 -2.739 -3.594 4.352 1.00 0.00 C ATOM 285 O HIS A 22 -1.861 -3.962 5.134 1.00 0.00 O ATOM 286 CB HIS A 22 -2.548 -2.467 2.127 1.00 0.00 C ATOM 287 CG HIS A 22 -2.740 -2.576 0.646 1.00 0.00 C ATOM 288 ND1 HIS A 22 -1.740 -2.975 -0.215 1.00 0.00 N ATOM 289 CD2 HIS A 22 -3.826 -2.337 -0.126 1.00 0.00 C ATOM 290 CE1 HIS A 22 -2.201 -2.975 -1.453 1.00 0.00 C ATOM 291 NE2 HIS A 22 -3.465 -2.592 -1.426 1.00 0.00 N ATOM 0 H HIS A 22 -4.506 -4.103 2.047 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.655 -4.344 2.669 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -3.322 -1.819 2.539 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -1.590 -1.987 2.327 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.796 -2.007 0.217 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -1.640 -3.242 -2.336 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -4.074 -2.501 -2.239 1.00 0.00 H new ATOM 299 N CYS A 23 -3.854 -2.992 4.750 1.00 0.00 N ATOM 300 CA CYS A 23 -4.118 -2.721 6.158 1.00 0.00 C ATOM 301 C CYS A 23 -4.699 -3.952 6.848 1.00 0.00 C ATOM 302 O CYS A 23 -4.507 -4.152 8.048 1.00 0.00 O ATOM 303 CB CYS A 23 -5.081 -1.541 6.300 1.00 0.00 C ATOM 304 SG CYS A 23 -6.827 -1.965 6.000 1.00 0.00 S ATOM 0 H CYS A 23 -4.591 -2.682 4.116 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.172 -2.469 6.638 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.986 -1.127 7.304 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.784 -0.757 5.603 1.00 0.00 H new ATOM 0 HG CYS A 23 -7.244 -1.355 4.931 1.00 0.00 H new ATOM 309 N ASP A 24 -5.409 -4.773 6.083 1.00 0.00 N ATOM 310 CA ASP A 24 -6.017 -5.985 6.620 1.00 0.00 C ATOM 311 C ASP A 24 -7.079 -5.645 7.661 1.00 0.00 C ATOM 312 O ASP A 24 -7.125 -6.246 8.735 1.00 0.00 O ATOM 313 CB ASP A 24 -4.948 -6.886 7.239 1.00 0.00 C ATOM 314 CG ASP A 24 -4.370 -7.870 6.240 1.00 0.00 C ATOM 315 OD1 ASP A 24 -5.154 -8.634 5.640 1.00 0.00 O ATOM 316 OD2 ASP A 24 -3.134 -7.875 6.059 1.00 0.00 O ATOM 0 H ASP A 24 -5.578 -4.622 5.089 1.00 0.00 H new ATOM 0 HA ASP A 24 -6.497 -6.516 5.798 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.145 -6.268 7.642 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.380 -7.434 8.076 1.00 0.00 H new ATOM 321 N LEU A 25 -7.929 -4.677 7.337 1.00 0.00 N ATOM 322 CA LEU A 25 -8.991 -4.256 8.244 1.00 0.00 C ATOM 323 C LEU A 25 -10.354 -4.715 7.738 1.00 0.00 C ATOM 324 O LEU A 25 -10.556 -4.882 6.536 1.00 0.00 O ATOM 325 CB LEU A 25 -8.978 -2.734 8.403 1.00 0.00 C ATOM 326 CG LEU A 25 -9.856 -2.169 9.521 1.00 0.00 C ATOM 327 CD1 LEU A 25 -9.145 -2.269 10.861 1.00 0.00 C ATOM 328 CD2 LEU A 25 -10.236 -0.726 9.222 1.00 0.00 C ATOM 0 H LEU A 25 -7.904 -4.169 6.453 1.00 0.00 H new ATOM 0 HA LEU A 25 -8.811 -4.718 9.215 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.950 -2.416 8.579 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.293 -2.287 7.460 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.770 -2.761 9.574 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.785 -1.862 11.644 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.925 -3.314 11.079 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.215 -1.703 10.822 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -10.861 -0.340 10.028 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.333 -0.121 9.141 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.787 -0.682 8.283 1.00 0.00 H new ATOM 340 N GLU A 26 -11.287 -4.914 8.664 1.00 0.00 N ATOM 341 CA GLU A 26 -12.632 -5.352 8.310 1.00 0.00 C ATOM 342 C GLU A 26 -13.454 -4.192 7.757 1.00 0.00 C ATOM 343 O GLU A 26 -13.591 -3.150 8.400 1.00 0.00 O ATOM 344 CB GLU A 26 -13.334 -5.953 9.530 1.00 0.00 C ATOM 345 CG GLU A 26 -14.517 -6.839 9.176 1.00 0.00 C ATOM 346 CD GLU A 26 -15.234 -7.371 10.402 1.00 0.00 C ATOM 347 OE1 GLU A 26 -16.104 -6.654 10.939 1.00 0.00 O ATOM 348 OE2 GLU A 26 -14.926 -8.505 10.823 1.00 0.00 O ATOM 0 H GLU A 26 -11.136 -4.779 9.664 1.00 0.00 H new ATOM 0 HA GLU A 26 -12.546 -6.115 7.536 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -12.613 -6.536 10.103 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -13.677 -5.145 10.176 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -15.220 -6.273 8.565 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -14.171 -7.676 8.570 1.00 0.00 H new ATOM 355 N LEU A 27 -14.000 -4.379 6.560 1.00 0.00 N ATOM 356 CA LEU A 27 -14.809 -3.349 5.918 1.00 0.00 C ATOM 357 C LEU A 27 -15.901 -3.972 5.056 1.00 0.00 C ATOM 358 O LEU A 27 -15.974 -5.193 4.916 1.00 0.00 O ATOM 359 CB LEU A 27 -13.926 -2.438 5.063 1.00 0.00 C ATOM 360 CG LEU A 27 -13.227 -1.296 5.801 1.00 0.00 C ATOM 361 CD1 LEU A 27 -11.854 -1.734 6.286 1.00 0.00 C ATOM 362 CD2 LEU A 27 -13.112 -0.073 4.903 1.00 0.00 C ATOM 0 H LEU A 27 -13.897 -5.235 6.015 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.284 -2.756 6.700 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.165 -3.052 4.581 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -14.540 -2.010 4.271 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.828 -1.029 6.670 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -11.372 -0.908 6.809 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.961 -2.580 6.965 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.244 -2.029 5.432 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -12.612 0.730 5.444 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -12.533 -0.327 4.015 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.108 0.255 4.606 1.00 0.00 H new ATOM 374 N SER A 28 -16.748 -3.126 4.478 1.00 0.00 N ATOM 375 CA SER A 28 -17.838 -3.594 3.630 1.00 0.00 C ATOM 376 C SER A 28 -17.337 -3.901 2.222 1.00 0.00 C ATOM 377 O SER A 28 -16.287 -3.412 1.805 1.00 0.00 O ATOM 378 CB SER A 28 -18.952 -2.547 3.571 1.00 0.00 C ATOM 379 OG SER A 28 -19.734 -2.567 4.753 1.00 0.00 O ATOM 0 H SER A 28 -16.700 -2.112 4.582 1.00 0.00 H new ATOM 0 HA SER A 28 -18.235 -4.512 4.064 1.00 0.00 H new ATOM 0 HB2 SER A 28 -18.518 -1.557 3.435 1.00 0.00 H new ATOM 0 HB3 SER A 28 -19.589 -2.737 2.707 1.00 0.00 H new ATOM 0 HG SER A 28 -20.438 -1.888 4.691 1.00 0.00 H new ATOM 385 N ILE A 29 -18.097 -4.713 1.495 1.00 0.00 N ATOM 386 CA ILE A 29 -17.732 -5.084 0.133 1.00 0.00 C ATOM 387 C ILE A 29 -18.005 -3.942 -0.840 1.00 0.00 C ATOM 388 O ILE A 29 -17.269 -3.749 -1.809 1.00 0.00 O ATOM 389 CB ILE A 29 -18.498 -6.336 -0.333 1.00 0.00 C ATOM 390 CG1 ILE A 29 -18.109 -6.693 -1.770 1.00 0.00 C ATOM 391 CG2 ILE A 29 -19.999 -6.109 -0.226 1.00 0.00 C ATOM 392 CD1 ILE A 29 -16.865 -7.547 -1.864 1.00 0.00 C ATOM 0 H ILE A 29 -18.969 -5.126 1.826 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.664 -5.303 0.141 1.00 0.00 H new ATOM 0 HB ILE A 29 -18.229 -7.171 0.315 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -18.938 -7.220 -2.242 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -17.953 -5.774 -2.335 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -20.527 -7.003 -0.559 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -20.262 -5.897 0.810 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -20.285 -5.264 -0.853 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -16.649 -7.761 -2.911 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -16.023 -7.014 -1.421 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -17.024 -8.482 -1.328 1.00 0.00 H new ATOM 404 N LEU A 30 -19.065 -3.187 -0.575 1.00 0.00 N ATOM 405 CA LEU A 30 -19.435 -2.062 -1.426 1.00 0.00 C ATOM 406 C LEU A 30 -18.474 -0.893 -1.231 1.00 0.00 C ATOM 407 O LEU A 30 -18.141 -0.184 -2.181 1.00 0.00 O ATOM 408 CB LEU A 30 -20.866 -1.617 -1.123 1.00 0.00 C ATOM 409 CG LEU A 30 -21.967 -2.294 -1.941 1.00 0.00 C ATOM 410 CD1 LEU A 30 -22.442 -3.562 -1.250 1.00 0.00 C ATOM 411 CD2 LEU A 30 -23.130 -1.338 -2.164 1.00 0.00 C ATOM 0 H LEU A 30 -19.684 -3.333 0.223 1.00 0.00 H new ATOM 0 HA LEU A 30 -19.375 -2.388 -2.464 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -21.065 -1.795 -0.066 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -20.932 -0.541 -1.283 1.00 0.00 H new ATOM 0 HG LEU A 30 -21.556 -2.567 -2.913 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -23.225 -4.030 -1.846 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -21.606 -4.253 -1.143 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -22.836 -3.314 -0.265 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -23.904 -1.836 -2.748 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -23.541 -1.034 -1.201 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -22.779 -0.458 -2.703 1.00 0.00 H new ATOM 423 N LYS A 31 -18.031 -0.699 0.006 1.00 0.00 N ATOM 424 CA LYS A 31 -17.106 0.382 0.327 1.00 0.00 C ATOM 425 C LYS A 31 -15.665 -0.035 0.050 1.00 0.00 C ATOM 426 O LYS A 31 -14.872 0.747 -0.476 1.00 0.00 O ATOM 427 CB LYS A 31 -17.256 0.790 1.794 1.00 0.00 C ATOM 428 CG LYS A 31 -18.607 1.405 2.120 1.00 0.00 C ATOM 429 CD LYS A 31 -18.654 2.876 1.745 1.00 0.00 C ATOM 430 CE LYS A 31 -17.855 3.726 2.721 1.00 0.00 C ATOM 431 NZ LYS A 31 -18.453 3.716 4.084 1.00 0.00 N ATOM 0 H LYS A 31 -18.297 -1.276 0.803 1.00 0.00 H new ATOM 0 HA LYS A 31 -17.348 1.234 -0.308 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -17.104 -0.087 2.424 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -16.471 1.503 2.046 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -19.391 0.867 1.587 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -18.811 1.293 3.185 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -18.259 3.009 0.738 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -19.690 3.215 1.729 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -16.831 3.356 2.771 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -17.806 4.751 2.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -18.096 4.529 4.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -19.488 3.778 4.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -18.193 2.834 4.571 1.00 0.00 H new ATOM 445 N LEU A 32 -15.333 -1.272 0.404 1.00 0.00 N ATOM 446 CA LEU A 32 -13.988 -1.793 0.191 1.00 0.00 C ATOM 447 C LEU A 32 -13.371 -1.209 -1.075 1.00 0.00 C ATOM 448 O LEU A 32 -12.398 -0.456 -1.015 1.00 0.00 O ATOM 449 CB LEU A 32 -14.020 -3.320 0.099 1.00 0.00 C ATOM 450 CG LEU A 32 -12.741 -3.989 -0.405 1.00 0.00 C ATOM 451 CD1 LEU A 32 -11.762 -4.200 0.740 1.00 0.00 C ATOM 452 CD2 LEU A 32 -13.063 -5.312 -1.084 1.00 0.00 C ATOM 0 H LEU A 32 -15.977 -1.932 0.840 1.00 0.00 H new ATOM 0 HA LEU A 32 -13.373 -1.499 1.041 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -14.250 -3.719 1.087 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.840 -3.607 -0.559 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.275 -3.331 -1.138 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.858 -4.677 0.362 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.506 -3.237 1.182 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -12.219 -4.837 1.497 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -12.141 -5.774 -1.436 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.553 -5.977 -0.372 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.726 -5.135 -1.930 1.00 0.00 H new ATOM 464 N LYS A 33 -13.944 -1.558 -2.222 1.00 0.00 N ATOM 465 CA LYS A 33 -13.454 -1.066 -3.504 1.00 0.00 C ATOM 466 C LYS A 33 -12.975 0.377 -3.386 1.00 0.00 C ATOM 467 O LYS A 33 -11.927 0.738 -3.921 1.00 0.00 O ATOM 468 CB LYS A 33 -14.553 -1.165 -4.565 1.00 0.00 C ATOM 469 CG LYS A 33 -15.830 -0.434 -4.188 1.00 0.00 C ATOM 470 CD LYS A 33 -16.830 -0.432 -5.332 1.00 0.00 C ATOM 471 CE LYS A 33 -17.781 0.751 -5.239 1.00 0.00 C ATOM 472 NZ LYS A 33 -17.232 1.958 -5.918 1.00 0.00 N ATOM 0 H LYS A 33 -14.749 -2.180 -2.290 1.00 0.00 H new ATOM 0 HA LYS A 33 -12.610 -1.687 -3.805 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -14.177 -0.761 -5.505 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -14.784 -2.216 -4.740 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -16.277 -0.908 -3.314 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -15.594 0.593 -3.908 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -16.297 -0.398 -6.282 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -17.401 -1.361 -5.320 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -18.737 0.485 -5.689 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -17.974 0.980 -4.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -17.738 2.804 -5.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -16.220 2.051 -5.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -17.354 1.864 -6.946 1.00 0.00 H new ATOM 486 N GLU A 34 -13.748 1.197 -2.681 1.00 0.00 N ATOM 487 CA GLU A 34 -13.400 2.600 -2.492 1.00 0.00 C ATOM 488 C GLU A 34 -12.306 2.754 -1.440 1.00 0.00 C ATOM 489 O GLU A 34 -11.361 3.523 -1.618 1.00 0.00 O ATOM 490 CB GLU A 34 -14.636 3.404 -2.080 1.00 0.00 C ATOM 491 CG GLU A 34 -15.572 3.716 -3.235 1.00 0.00 C ATOM 492 CD GLU A 34 -14.920 4.579 -4.298 1.00 0.00 C ATOM 493 OE1 GLU A 34 -14.296 4.013 -5.220 1.00 0.00 O ATOM 494 OE2 GLU A 34 -15.033 5.819 -4.208 1.00 0.00 O ATOM 0 H GLU A 34 -14.619 0.914 -2.232 1.00 0.00 H new ATOM 0 HA GLU A 34 -13.024 2.985 -3.440 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -15.184 2.848 -1.319 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -14.314 4.339 -1.621 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -15.909 2.783 -3.686 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -16.458 4.224 -2.853 1.00 0.00 H new ATOM 501 N HIS A 35 -12.441 2.016 -0.343 1.00 0.00 N ATOM 502 CA HIS A 35 -11.464 2.069 0.739 1.00 0.00 C ATOM 503 C HIS A 35 -10.055 1.817 0.212 1.00 0.00 C ATOM 504 O HIS A 35 -9.167 2.655 0.362 1.00 0.00 O ATOM 505 CB HIS A 35 -11.809 1.041 1.817 1.00 0.00 C ATOM 506 CG HIS A 35 -10.624 0.581 2.608 1.00 0.00 C ATOM 507 ND1 HIS A 35 -10.026 1.350 3.584 1.00 0.00 N ATOM 508 CD2 HIS A 35 -9.925 -0.577 2.563 1.00 0.00 C ATOM 509 CE1 HIS A 35 -9.010 0.685 4.105 1.00 0.00 C ATOM 510 NE2 HIS A 35 -8.928 -0.488 3.503 1.00 0.00 N ATOM 0 H HIS A 35 -13.217 1.374 -0.180 1.00 0.00 H new ATOM 0 HA HIS A 35 -11.496 3.067 1.176 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -12.544 1.472 2.497 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -12.279 0.177 1.346 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -10.322 2.286 3.861 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -10.116 -1.415 1.909 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.358 1.040 4.889 1.00 0.00 H new ATOM 518 N GLU A 36 -9.858 0.656 -0.406 1.00 0.00 N ATOM 519 CA GLU A 36 -8.556 0.294 -0.954 1.00 0.00 C ATOM 520 C GLU A 36 -7.892 1.497 -1.617 1.00 0.00 C ATOM 521 O GLU A 36 -6.795 1.904 -1.233 1.00 0.00 O ATOM 522 CB GLU A 36 -8.703 -0.845 -1.965 1.00 0.00 C ATOM 523 CG GLU A 36 -8.584 -2.227 -1.347 1.00 0.00 C ATOM 524 CD GLU A 36 -7.150 -2.717 -1.282 1.00 0.00 C ATOM 525 OE1 GLU A 36 -6.328 -2.251 -2.099 1.00 0.00 O ATOM 526 OE2 GLU A 36 -6.851 -3.565 -0.416 1.00 0.00 O ATOM 0 H GLU A 36 -10.583 -0.049 -0.539 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.923 -0.040 -0.132 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.671 -0.759 -2.458 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -7.941 -0.735 -2.737 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -9.003 -2.208 -0.341 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.179 -2.932 -1.927 1.00 0.00 H new ATOM 533 N ASP A 37 -8.564 2.060 -2.616 1.00 0.00 N ATOM 534 CA ASP A 37 -8.040 3.216 -3.333 1.00 0.00 C ATOM 535 C ASP A 37 -7.391 4.205 -2.370 1.00 0.00 C ATOM 536 O ASP A 37 -6.297 4.709 -2.626 1.00 0.00 O ATOM 537 CB ASP A 37 -9.157 3.906 -4.117 1.00 0.00 C ATOM 538 CG ASP A 37 -8.624 4.826 -5.198 1.00 0.00 C ATOM 539 OD1 ASP A 37 -8.127 5.919 -4.855 1.00 0.00 O ATOM 540 OD2 ASP A 37 -8.703 4.451 -6.386 1.00 0.00 O ATOM 0 H ASP A 37 -9.472 1.734 -2.947 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.280 2.865 -4.031 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -9.798 3.150 -4.571 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.778 4.480 -3.429 1.00 0.00 H new ATOM 545 N TYR A 38 -8.072 4.479 -1.263 1.00 0.00 N ATOM 546 CA TYR A 38 -7.564 5.411 -0.264 1.00 0.00 C ATOM 547 C TYR A 38 -6.427 4.784 0.537 1.00 0.00 C ATOM 548 O TYR A 38 -5.335 5.346 0.633 1.00 0.00 O ATOM 549 CB TYR A 38 -8.688 5.843 0.679 1.00 0.00 C ATOM 550 CG TYR A 38 -8.491 7.224 1.262 1.00 0.00 C ATOM 551 CD1 TYR A 38 -7.747 7.412 2.420 1.00 0.00 C ATOM 552 CD2 TYR A 38 -9.049 8.342 0.654 1.00 0.00 C ATOM 553 CE1 TYR A 38 -7.566 8.671 2.957 1.00 0.00 C ATOM 554 CE2 TYR A 38 -8.872 9.606 1.183 1.00 0.00 C ATOM 555 CZ TYR A 38 -8.130 9.766 2.335 1.00 0.00 C ATOM 556 OH TYR A 38 -7.950 11.022 2.865 1.00 0.00 O ATOM 0 H TYR A 38 -8.978 4.069 -1.035 1.00 0.00 H new ATOM 0 HA TYR A 38 -7.178 6.287 -0.785 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -9.634 5.817 0.139 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -8.766 5.122 1.493 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -7.302 6.558 2.909 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -9.631 8.221 -0.248 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.986 8.798 3.859 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -9.312 10.464 0.697 1.00 0.00 H new ATOM 0 HH TYR A 38 -8.411 11.682 2.306 1.00 0.00 H new ATOM 566 N CYS A 39 -6.690 3.614 1.110 1.00 0.00 N ATOM 567 CA CYS A 39 -5.691 2.908 1.903 1.00 0.00 C ATOM 568 C CYS A 39 -4.294 3.110 1.322 1.00 0.00 C ATOM 569 O CYS A 39 -3.442 3.751 1.936 1.00 0.00 O ATOM 570 CB CYS A 39 -6.019 1.415 1.963 1.00 0.00 C ATOM 571 SG CYS A 39 -5.425 0.583 3.471 1.00 0.00 S ATOM 0 H CYS A 39 -7.588 3.135 1.040 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.709 3.318 2.913 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.099 1.288 1.893 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.583 0.923 1.094 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.400 0.485 4.325 1.00 0.00 H new ATOM 576 N GLY A 40 -4.068 2.558 0.134 1.00 0.00 N ATOM 577 CA GLY A 40 -2.773 2.688 -0.510 1.00 0.00 C ATOM 578 C GLY A 40 -2.276 4.120 -0.526 1.00 0.00 C ATOM 579 O GLY A 40 -1.166 4.404 -0.076 1.00 0.00 O ATOM 0 H GLY A 40 -4.758 2.023 -0.394 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.048 2.061 0.008 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.840 2.318 -1.533 1.00 0.00 H new ATOM 583 N ALA A 41 -3.098 5.025 -1.047 1.00 0.00 N ATOM 584 CA ALA A 41 -2.735 6.435 -1.120 1.00 0.00 C ATOM 585 C ALA A 41 -2.043 6.890 0.160 1.00 0.00 C ATOM 586 O ALA A 41 -1.182 7.770 0.133 1.00 0.00 O ATOM 587 CB ALA A 41 -3.969 7.284 -1.386 1.00 0.00 C ATOM 0 H ALA A 41 -4.020 4.807 -1.425 1.00 0.00 H new ATOM 0 HA ALA A 41 -2.035 6.563 -1.946 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.683 8.335 -1.438 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -4.421 6.983 -2.331 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.688 7.143 -0.579 1.00 0.00 H new ATOM 593 N ARG A 42 -2.426 6.287 1.281 1.00 0.00 N ATOM 594 CA ARG A 42 -1.843 6.633 2.572 1.00 0.00 C ATOM 595 C ARG A 42 -0.319 6.577 2.513 1.00 0.00 C ATOM 596 O ARG A 42 0.260 6.140 1.518 1.00 0.00 O ATOM 597 CB ARG A 42 -2.357 5.685 3.658 1.00 0.00 C ATOM 598 CG ARG A 42 -3.863 5.745 3.855 1.00 0.00 C ATOM 599 CD ARG A 42 -4.242 6.722 4.957 1.00 0.00 C ATOM 600 NE ARG A 42 -5.456 6.312 5.658 1.00 0.00 N ATOM 601 CZ ARG A 42 -6.250 7.155 6.308 1.00 0.00 C ATOM 602 NH1 ARG A 42 -5.961 8.449 6.344 1.00 0.00 N ATOM 603 NH2 ARG A 42 -7.337 6.705 6.922 1.00 0.00 N ATOM 0 H ARG A 42 -3.137 5.557 1.321 1.00 0.00 H new ATOM 0 HA ARG A 42 -2.143 7.652 2.817 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -2.073 4.664 3.402 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -1.866 5.926 4.601 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.341 6.043 2.922 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.239 4.752 4.102 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -3.421 6.801 5.670 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -4.388 7.713 4.528 1.00 0.00 H new ATOM 0 HE ARG A 42 -5.708 5.324 5.648 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -5.127 8.799 5.872 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -6.572 9.094 6.844 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -7.563 5.711 6.895 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -7.946 7.353 7.421 1.00 0.00 H new ATOM 617 N THR A 43 0.326 7.022 3.587 1.00 0.00 N ATOM 618 CA THR A 43 1.782 7.025 3.657 1.00 0.00 C ATOM 619 C THR A 43 2.263 6.870 5.095 1.00 0.00 C ATOM 620 O THR A 43 1.713 7.479 6.012 1.00 0.00 O ATOM 621 CB THR A 43 2.371 8.321 3.068 1.00 0.00 C ATOM 622 OG1 THR A 43 1.816 9.459 3.736 1.00 0.00 O ATOM 623 CG2 THR A 43 2.087 8.414 1.576 1.00 0.00 C ATOM 0 H THR A 43 -0.137 7.385 4.420 1.00 0.00 H new ATOM 0 HA THR A 43 2.128 6.177 3.067 1.00 0.00 H new ATOM 0 HB THR A 43 3.451 8.304 3.216 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.197 10.279 3.357 1.00 0.00 H new ATOM 0 HG21 THR A 43 2.512 9.337 1.182 1.00 0.00 H new ATOM 0 HG22 THR A 43 2.535 7.561 1.066 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.010 8.411 1.410 1.00 0.00 H new ATOM 631 N GLU A 44 3.293 6.051 5.285 1.00 0.00 N ATOM 632 CA GLU A 44 3.848 5.817 6.613 1.00 0.00 C ATOM 633 C GLU A 44 5.306 6.261 6.680 1.00 0.00 C ATOM 634 O GLU A 44 6.085 6.015 5.758 1.00 0.00 O ATOM 635 CB GLU A 44 3.737 4.336 6.982 1.00 0.00 C ATOM 636 CG GLU A 44 4.556 3.422 6.086 1.00 0.00 C ATOM 637 CD GLU A 44 4.844 2.079 6.729 1.00 0.00 C ATOM 638 OE1 GLU A 44 3.922 1.511 7.351 1.00 0.00 O ATOM 639 OE2 GLU A 44 5.989 1.597 6.610 1.00 0.00 O ATOM 0 H GLU A 44 3.760 5.539 4.536 1.00 0.00 H new ATOM 0 HA GLU A 44 3.274 6.407 7.328 1.00 0.00 H new ATOM 0 HB2 GLU A 44 4.059 4.202 8.015 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.690 4.036 6.933 1.00 0.00 H new ATOM 0 HG2 GLU A 44 4.022 3.265 5.149 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.498 3.911 5.838 1.00 0.00 H new ATOM 646 N LEU A 45 5.668 6.917 7.776 1.00 0.00 N ATOM 647 CA LEU A 45 7.033 7.397 7.965 1.00 0.00 C ATOM 648 C LEU A 45 7.986 6.237 8.234 1.00 0.00 C ATOM 649 O LEU A 45 7.956 5.630 9.305 1.00 0.00 O ATOM 650 CB LEU A 45 7.088 8.396 9.123 1.00 0.00 C ATOM 651 CG LEU A 45 8.181 9.462 9.038 1.00 0.00 C ATOM 652 CD1 LEU A 45 7.976 10.522 10.109 1.00 0.00 C ATOM 653 CD2 LEU A 45 9.557 8.826 9.171 1.00 0.00 C ATOM 0 H LEU A 45 5.036 7.129 8.548 1.00 0.00 H new ATOM 0 HA LEU A 45 7.347 7.896 7.048 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.123 8.898 9.189 1.00 0.00 H new ATOM 0 HB3 LEU A 45 7.222 7.840 10.051 1.00 0.00 H new ATOM 0 HG LEU A 45 8.118 9.944 8.062 1.00 0.00 H new ATOM 0 HD11 LEU A 45 8.763 11.272 10.034 1.00 0.00 H new ATOM 0 HD12 LEU A 45 7.006 10.998 9.968 1.00 0.00 H new ATOM 0 HD13 LEU A 45 8.012 10.056 11.094 1.00 0.00 H new ATOM 0 HD21 LEU A 45 10.323 9.599 9.108 1.00 0.00 H new ATOM 0 HD22 LEU A 45 9.632 8.318 10.133 1.00 0.00 H new ATOM 0 HD23 LEU A 45 9.703 8.104 8.367 1.00 0.00 H new ATOM 665 N CYS A 46 8.833 5.935 7.255 1.00 0.00 N ATOM 666 CA CYS A 46 9.797 4.850 7.385 1.00 0.00 C ATOM 667 C CYS A 46 10.803 5.145 8.494 1.00 0.00 C ATOM 668 O CYS A 46 11.044 6.302 8.836 1.00 0.00 O ATOM 669 CB CYS A 46 10.531 4.630 6.061 1.00 0.00 C ATOM 670 SG CYS A 46 11.722 3.252 6.091 1.00 0.00 S ATOM 0 H CYS A 46 8.871 6.427 6.363 1.00 0.00 H new ATOM 0 HA CYS A 46 9.252 3.943 7.645 1.00 0.00 H new ATOM 0 HB2 CYS A 46 9.797 4.444 5.277 1.00 0.00 H new ATOM 0 HB3 CYS A 46 11.058 5.546 5.794 1.00 0.00 H new ATOM 0 HG CYS A 46 11.384 2.367 5.201 1.00 0.00 H new ATOM 675 N GLY A 47 11.388 4.090 9.053 1.00 0.00 N ATOM 676 CA GLY A 47 12.361 4.257 10.116 1.00 0.00 C ATOM 677 C GLY A 47 13.787 4.241 9.605 1.00 0.00 C ATOM 678 O GLY A 47 14.673 4.856 10.198 1.00 0.00 O ATOM 0 H GLY A 47 11.205 3.122 8.788 1.00 0.00 H new ATOM 0 HA2 GLY A 47 12.174 5.199 10.631 1.00 0.00 H new ATOM 0 HA3 GLY A 47 12.233 3.462 10.850 1.00 0.00 H new ATOM 682 N ASN A 48 14.011 3.536 8.501 1.00 0.00 N ATOM 683 CA ASN A 48 15.341 3.441 7.911 1.00 0.00 C ATOM 684 C ASN A 48 15.753 4.768 7.280 1.00 0.00 C ATOM 685 O ASN A 48 16.737 5.384 7.689 1.00 0.00 O ATOM 686 CB ASN A 48 15.378 2.331 6.859 1.00 0.00 C ATOM 687 CG ASN A 48 15.306 0.947 7.476 1.00 0.00 C ATOM 688 OD1 ASN A 48 16.028 0.640 8.424 1.00 0.00 O ATOM 689 ND2 ASN A 48 14.431 0.105 6.938 1.00 0.00 N ATOM 0 H ASN A 48 13.288 3.022 7.997 1.00 0.00 H new ATOM 0 HA ASN A 48 16.047 3.202 8.707 1.00 0.00 H new ATOM 0 HB2 ASN A 48 14.545 2.461 6.168 1.00 0.00 H new ATOM 0 HB3 ASN A 48 16.294 2.418 6.275 1.00 0.00 H new ATOM 0 HD21 ASN A 48 14.337 -0.840 7.310 1.00 0.00 H new ATOM 0 HD22 ASN A 48 13.853 0.403 6.152 1.00 0.00 H new ATOM 696 N CYS A 49 14.991 5.203 6.282 1.00 0.00 N ATOM 697 CA CYS A 49 15.275 6.457 5.594 1.00 0.00 C ATOM 698 C CYS A 49 14.645 7.636 6.331 1.00 0.00 C ATOM 699 O CYS A 49 15.306 8.640 6.597 1.00 0.00 O ATOM 700 CB CYS A 49 14.754 6.403 4.156 1.00 0.00 C ATOM 701 SG CYS A 49 12.986 5.986 4.021 1.00 0.00 S ATOM 0 H CYS A 49 14.172 4.706 5.932 1.00 0.00 H new ATOM 0 HA CYS A 49 16.356 6.597 5.577 1.00 0.00 H new ATOM 0 HB2 CYS A 49 14.926 7.370 3.682 1.00 0.00 H new ATOM 0 HB3 CYS A 49 15.333 5.667 3.598 1.00 0.00 H new ATOM 0 HG CYS A 49 12.720 4.970 4.788 1.00 0.00 H new ATOM 706 N GLY A 50 13.363 7.507 6.658 1.00 0.00 N ATOM 707 CA GLY A 50 12.666 8.568 7.360 1.00 0.00 C ATOM 708 C GLY A 50 11.832 9.428 6.431 1.00 0.00 C ATOM 709 O GLY A 50 11.689 10.631 6.650 1.00 0.00 O ATOM 0 H GLY A 50 12.795 6.686 6.449 1.00 0.00 H new ATOM 0 HA2 GLY A 50 12.021 8.132 8.123 1.00 0.00 H new ATOM 0 HA3 GLY A 50 13.392 9.196 7.877 1.00 0.00 H new ATOM 713 N ARG A 51 11.283 8.812 5.390 1.00 0.00 N ATOM 714 CA ARG A 51 10.462 9.530 4.422 1.00 0.00 C ATOM 715 C ARG A 51 9.115 8.839 4.234 1.00 0.00 C ATOM 716 O ARG A 51 9.025 7.613 4.264 1.00 0.00 O ATOM 717 CB ARG A 51 11.189 9.629 3.080 1.00 0.00 C ATOM 718 CG ARG A 51 10.914 8.459 2.150 1.00 0.00 C ATOM 719 CD ARG A 51 11.477 8.707 0.759 1.00 0.00 C ATOM 720 NE ARG A 51 12.921 8.924 0.785 1.00 0.00 N ATOM 721 CZ ARG A 51 13.813 7.947 0.667 1.00 0.00 C ATOM 722 NH1 ARG A 51 13.411 6.692 0.517 1.00 0.00 N ATOM 723 NH2 ARG A 51 15.110 8.224 0.700 1.00 0.00 N ATOM 0 H ARG A 51 11.392 7.817 5.195 1.00 0.00 H new ATOM 0 HA ARG A 51 10.285 10.535 4.806 1.00 0.00 H new ATOM 0 HB2 ARG A 51 10.894 10.554 2.584 1.00 0.00 H new ATOM 0 HB3 ARG A 51 12.262 9.693 3.262 1.00 0.00 H new ATOM 0 HG2 ARG A 51 11.354 7.552 2.565 1.00 0.00 H new ATOM 0 HG3 ARG A 51 9.839 8.291 2.084 1.00 0.00 H new ATOM 0 HD2 ARG A 51 11.250 7.855 0.118 1.00 0.00 H new ATOM 0 HD3 ARG A 51 10.987 9.576 0.319 1.00 0.00 H new ATOM 0 HE ARG A 51 13.263 9.878 0.900 1.00 0.00 H new ATOM 0 HH11 ARG A 51 12.415 6.475 0.492 1.00 0.00 H new ATOM 0 HH12 ARG A 51 14.098 5.944 0.427 1.00 0.00 H new ATOM 0 HH21 ARG A 51 15.423 9.188 0.816 1.00 0.00 H new ATOM 0 HH22 ARG A 51 15.794 7.473 0.609 1.00 0.00 H new ATOM 737 N ASN A 52 8.069 9.637 4.040 1.00 0.00 N ATOM 738 CA ASN A 52 6.726 9.102 3.847 1.00 0.00 C ATOM 739 C ASN A 52 6.600 8.424 2.487 1.00 0.00 C ATOM 740 O ASN A 52 6.866 9.034 1.450 1.00 0.00 O ATOM 741 CB ASN A 52 5.688 10.219 3.971 1.00 0.00 C ATOM 742 CG ASN A 52 6.017 11.194 5.086 1.00 0.00 C ATOM 743 OD1 ASN A 52 7.082 11.813 5.089 1.00 0.00 O ATOM 744 ND2 ASN A 52 5.103 11.335 6.038 1.00 0.00 N ATOM 0 H ASN A 52 8.126 10.655 4.012 1.00 0.00 H new ATOM 0 HA ASN A 52 6.544 8.357 4.622 1.00 0.00 H new ATOM 0 HB2 ASN A 52 5.625 10.759 3.026 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.707 9.781 4.153 1.00 0.00 H new ATOM 0 HD21 ASN A 52 5.269 11.977 6.813 1.00 0.00 H new ATOM 0 HD22 ASN A 52 4.235 10.801 5.994 1.00 0.00 H new ATOM 751 N VAL A 53 6.191 7.159 2.497 1.00 0.00 N ATOM 752 CA VAL A 53 6.028 6.399 1.264 1.00 0.00 C ATOM 753 C VAL A 53 4.655 5.739 1.204 1.00 0.00 C ATOM 754 O VAL A 53 4.123 5.291 2.221 1.00 0.00 O ATOM 755 CB VAL A 53 7.113 5.314 1.126 1.00 0.00 C ATOM 756 CG1 VAL A 53 6.921 4.527 -0.162 1.00 0.00 C ATOM 757 CG2 VAL A 53 8.499 5.938 1.178 1.00 0.00 C ATOM 0 H VAL A 53 5.967 6.639 3.346 1.00 0.00 H new ATOM 0 HA VAL A 53 6.125 7.106 0.440 1.00 0.00 H new ATOM 0 HB VAL A 53 7.019 4.622 1.963 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.697 3.765 -0.242 1.00 0.00 H new ATOM 0 HG12 VAL A 53 5.942 4.048 -0.153 1.00 0.00 H new ATOM 0 HG13 VAL A 53 6.987 5.203 -1.015 1.00 0.00 H new ATOM 0 HG21 VAL A 53 9.253 5.157 1.079 1.00 0.00 H new ATOM 0 HG22 VAL A 53 8.607 6.653 0.362 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.631 6.452 2.130 1.00 0.00 H new ATOM 767 N LEU A 54 4.084 5.682 0.005 1.00 0.00 N ATOM 768 CA LEU A 54 2.772 5.076 -0.190 1.00 0.00 C ATOM 769 C LEU A 54 2.771 3.620 0.266 1.00 0.00 C ATOM 770 O LEU A 54 3.724 2.881 0.019 1.00 0.00 O ATOM 771 CB LEU A 54 2.361 5.162 -1.661 1.00 0.00 C ATOM 772 CG LEU A 54 2.201 6.572 -2.231 1.00 0.00 C ATOM 773 CD1 LEU A 54 2.414 6.566 -3.737 1.00 0.00 C ATOM 774 CD2 LEU A 54 0.830 7.134 -1.886 1.00 0.00 C ATOM 0 H LEU A 54 4.510 6.048 -0.846 1.00 0.00 H new ATOM 0 HA LEU A 54 2.052 5.627 0.414 1.00 0.00 H new ATOM 0 HB2 LEU A 54 3.105 4.633 -2.257 1.00 0.00 H new ATOM 0 HB3 LEU A 54 1.417 4.632 -1.785 1.00 0.00 H new ATOM 0 HG LEU A 54 2.958 7.214 -1.781 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.296 7.578 -4.125 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.418 6.206 -3.961 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.680 5.910 -4.206 1.00 0.00 H new ATOM 0 HD21 LEU A 54 0.734 8.138 -2.300 1.00 0.00 H new ATOM 0 HD22 LEU A 54 0.057 6.492 -2.308 1.00 0.00 H new ATOM 0 HD23 LEU A 54 0.716 7.175 -0.803 1.00 0.00 H new ATOM 786 N VAL A 55 1.694 3.213 0.930 1.00 0.00 N ATOM 787 CA VAL A 55 1.567 1.845 1.417 1.00 0.00 C ATOM 788 C VAL A 55 1.770 0.839 0.289 1.00 0.00 C ATOM 789 O VAL A 55 2.438 -0.180 0.463 1.00 0.00 O ATOM 790 CB VAL A 55 0.190 1.604 2.063 1.00 0.00 C ATOM 791 CG1 VAL A 55 0.031 0.142 2.452 1.00 0.00 C ATOM 792 CG2 VAL A 55 0.003 2.510 3.271 1.00 0.00 C ATOM 0 H VAL A 55 0.896 3.812 1.143 1.00 0.00 H new ATOM 0 HA VAL A 55 2.343 1.704 2.170 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.582 1.846 1.333 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.948 -0.009 2.907 1.00 0.00 H new ATOM 0 HG12 VAL A 55 0.118 -0.483 1.563 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.809 -0.131 3.165 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -0.975 2.327 3.715 1.00 0.00 H new ATOM 0 HG22 VAL A 55 0.780 2.301 4.006 1.00 0.00 H new ATOM 0 HG23 VAL A 55 0.070 3.552 2.958 1.00 0.00 H new ATOM 802 N LYS A 56 1.190 1.133 -0.870 1.00 0.00 N ATOM 803 CA LYS A 56 1.308 0.257 -2.029 1.00 0.00 C ATOM 804 C LYS A 56 2.739 0.239 -2.555 1.00 0.00 C ATOM 805 O LYS A 56 3.229 -0.792 -3.014 1.00 0.00 O ATOM 806 CB LYS A 56 0.352 0.709 -3.135 1.00 0.00 C ATOM 807 CG LYS A 56 0.621 2.119 -3.633 1.00 0.00 C ATOM 808 CD LYS A 56 0.118 2.314 -5.053 1.00 0.00 C ATOM 809 CE LYS A 56 0.811 3.485 -5.734 1.00 0.00 C ATOM 810 NZ LYS A 56 2.278 3.263 -5.862 1.00 0.00 N ATOM 0 H LYS A 56 0.633 1.972 -1.031 1.00 0.00 H new ATOM 0 HA LYS A 56 1.042 -0.753 -1.718 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.426 0.016 -3.973 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.672 0.653 -2.764 1.00 0.00 H new ATOM 0 HG2 LYS A 56 0.136 2.838 -2.972 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.691 2.322 -3.594 1.00 0.00 H new ATOM 0 HD2 LYS A 56 0.288 1.404 -5.629 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.958 2.485 -5.039 1.00 0.00 H new ATOM 0 HE2 LYS A 56 0.379 3.637 -6.723 1.00 0.00 H new ATOM 0 HE3 LYS A 56 0.630 4.396 -5.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 2.640 3.795 -6.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 2.755 3.589 -4.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 2.465 2.249 -5.999 1.00 0.00 H new ATOM 824 N ASP A 57 3.405 1.387 -2.484 1.00 0.00 N ATOM 825 CA ASP A 57 4.781 1.503 -2.950 1.00 0.00 C ATOM 826 C ASP A 57 5.726 0.698 -2.063 1.00 0.00 C ATOM 827 O ASP A 57 6.655 0.054 -2.551 1.00 0.00 O ATOM 828 CB ASP A 57 5.212 2.970 -2.976 1.00 0.00 C ATOM 829 CG ASP A 57 6.534 3.173 -3.690 1.00 0.00 C ATOM 830 OD1 ASP A 57 7.589 2.956 -3.058 1.00 0.00 O ATOM 831 OD2 ASP A 57 6.513 3.548 -4.881 1.00 0.00 O ATOM 0 H ASP A 57 3.013 2.250 -2.108 1.00 0.00 H new ATOM 0 HA ASP A 57 4.830 1.100 -3.962 1.00 0.00 H new ATOM 0 HB2 ASP A 57 4.442 3.563 -3.469 1.00 0.00 H new ATOM 0 HB3 ASP A 57 5.294 3.340 -1.954 1.00 0.00 H new ATOM 836 N LEU A 58 5.482 0.740 -0.758 1.00 0.00 N ATOM 837 CA LEU A 58 6.311 0.015 0.199 1.00 0.00 C ATOM 838 C LEU A 58 6.806 -1.300 -0.395 1.00 0.00 C ATOM 839 O LEU A 58 7.909 -1.754 -0.093 1.00 0.00 O ATOM 840 CB LEU A 58 5.524 -0.257 1.483 1.00 0.00 C ATOM 841 CG LEU A 58 5.573 0.842 2.545 1.00 0.00 C ATOM 842 CD1 LEU A 58 4.625 0.521 3.690 1.00 0.00 C ATOM 843 CD2 LEU A 58 6.993 1.023 3.061 1.00 0.00 C ATOM 0 H LEU A 58 4.717 1.268 -0.338 1.00 0.00 H new ATOM 0 HA LEU A 58 7.176 0.635 0.434 1.00 0.00 H new ATOM 0 HB2 LEU A 58 4.481 -0.431 1.217 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.898 -1.180 1.926 1.00 0.00 H new ATOM 0 HG LEU A 58 5.253 1.777 2.086 1.00 0.00 H new ATOM 0 HD11 LEU A 58 4.674 1.314 4.436 1.00 0.00 H new ATOM 0 HD12 LEU A 58 3.607 0.444 3.309 1.00 0.00 H new ATOM 0 HD13 LEU A 58 4.914 -0.425 4.147 1.00 0.00 H new ATOM 0 HD21 LEU A 58 7.008 1.809 3.816 1.00 0.00 H new ATOM 0 HD22 LEU A 58 7.342 0.089 3.502 1.00 0.00 H new ATOM 0 HD23 LEU A 58 7.648 1.300 2.235 1.00 0.00 H new ATOM 855 N LYS A 59 5.983 -1.906 -1.244 1.00 0.00 N ATOM 856 CA LYS A 59 6.337 -3.167 -1.885 1.00 0.00 C ATOM 857 C LYS A 59 7.772 -3.132 -2.400 1.00 0.00 C ATOM 858 O LYS A 59 8.566 -4.030 -2.120 1.00 0.00 O ATOM 859 CB LYS A 59 5.377 -3.464 -3.039 1.00 0.00 C ATOM 860 CG LYS A 59 4.151 -4.257 -2.622 1.00 0.00 C ATOM 861 CD LYS A 59 3.412 -4.816 -3.826 1.00 0.00 C ATOM 862 CE LYS A 59 2.525 -5.990 -3.440 1.00 0.00 C ATOM 863 NZ LYS A 59 2.083 -6.766 -4.632 1.00 0.00 N ATOM 0 H LYS A 59 5.066 -1.544 -1.504 1.00 0.00 H new ATOM 0 HA LYS A 59 6.256 -3.959 -1.140 1.00 0.00 H new ATOM 0 HB2 LYS A 59 5.056 -2.523 -3.485 1.00 0.00 H new ATOM 0 HB3 LYS A 59 5.911 -4.017 -3.812 1.00 0.00 H new ATOM 0 HG2 LYS A 59 4.451 -5.075 -1.966 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.481 -3.617 -2.048 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.804 -4.032 -4.277 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.132 -5.135 -4.580 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.067 -6.647 -2.760 1.00 0.00 H new ATOM 0 HE3 LYS A 59 1.652 -5.623 -2.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 1.481 -7.557 -4.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.544 -6.146 -5.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.915 -7.137 -5.133 1.00 0.00 H new ATOM 877 N THR A 60 8.100 -2.087 -3.154 1.00 0.00 N ATOM 878 CA THR A 60 9.440 -1.934 -3.707 1.00 0.00 C ATOM 879 C THR A 60 10.119 -0.682 -3.164 1.00 0.00 C ATOM 880 O THR A 60 11.099 -0.199 -3.733 1.00 0.00 O ATOM 881 CB THR A 60 9.407 -1.860 -5.246 1.00 0.00 C ATOM 882 OG1 THR A 60 8.641 -0.725 -5.665 1.00 0.00 O ATOM 883 CG2 THR A 60 8.808 -3.128 -5.835 1.00 0.00 C ATOM 0 H THR A 60 7.456 -1.334 -3.396 1.00 0.00 H new ATOM 0 HA THR A 60 10.009 -2.813 -3.405 1.00 0.00 H new ATOM 0 HB THR A 60 10.431 -1.760 -5.606 1.00 0.00 H new ATOM 0 HG1 THR A 60 9.231 -0.074 -6.100 1.00 0.00 H new ATOM 0 HG21 THR A 60 8.795 -3.053 -6.922 1.00 0.00 H new ATOM 0 HG22 THR A 60 9.410 -3.987 -5.538 1.00 0.00 H new ATOM 0 HG23 THR A 60 7.790 -3.254 -5.468 1.00 0.00 H new ATOM 891 N HIS A 61 9.595 -0.161 -2.060 1.00 0.00 N ATOM 892 CA HIS A 61 10.153 1.035 -1.439 1.00 0.00 C ATOM 893 C HIS A 61 11.633 0.843 -1.122 1.00 0.00 C ATOM 894 O HIS A 61 12.460 1.726 -1.346 1.00 0.00 O ATOM 895 CB HIS A 61 9.386 1.377 -0.161 1.00 0.00 C ATOM 896 CG HIS A 61 10.151 2.257 0.779 1.00 0.00 C ATOM 897 ND1 HIS A 61 10.702 3.463 0.400 1.00 0.00 N ATOM 898 CD2 HIS A 61 10.453 2.102 2.089 1.00 0.00 C ATOM 899 CE1 HIS A 61 11.312 4.010 1.436 1.00 0.00 C ATOM 900 NE2 HIS A 61 11.176 3.204 2.474 1.00 0.00 N ATOM 0 H HIS A 61 8.785 -0.548 -1.577 1.00 0.00 H new ATOM 0 HA HIS A 61 10.055 1.860 -2.145 1.00 0.00 H new ATOM 0 HB2 HIS A 61 8.452 1.871 -0.429 1.00 0.00 H new ATOM 0 HB3 HIS A 61 9.122 0.453 0.353 1.00 0.00 H new ATOM 0 HD2 HIS A 61 10.177 1.267 2.715 1.00 0.00 H new ATOM 0 HE1 HIS A 61 11.834 4.956 1.435 1.00 0.00 H new ATOM 0 HE2 HIS A 61 11.547 3.373 3.409 1.00 0.00 H new ATOM 908 N PRO A 62 11.975 -0.339 -0.588 1.00 0.00 N ATOM 909 CA PRO A 62 13.356 -0.675 -0.229 1.00 0.00 C ATOM 910 C PRO A 62 14.342 -0.347 -1.346 1.00 0.00 C ATOM 911 O PRO A 62 15.533 -0.161 -1.100 1.00 0.00 O ATOM 912 CB PRO A 62 13.303 -2.186 0.011 1.00 0.00 C ATOM 913 CG PRO A 62 11.892 -2.458 0.400 1.00 0.00 C ATOM 914 CD PRO A 62 11.041 -1.439 -0.294 1.00 0.00 C ATOM 0 HA PRO A 62 13.703 -0.105 0.633 1.00 0.00 H new ATOM 0 HB2 PRO A 62 13.580 -2.739 -0.886 1.00 0.00 H new ATOM 0 HB3 PRO A 62 13.995 -2.487 0.797 1.00 0.00 H new ATOM 0 HG2 PRO A 62 11.600 -3.467 0.109 1.00 0.00 H new ATOM 0 HG3 PRO A 62 11.770 -2.390 1.481 1.00 0.00 H new ATOM 0 HD2 PRO A 62 10.598 -1.842 -1.205 1.00 0.00 H new ATOM 0 HD3 PRO A 62 10.219 -1.107 0.340 1.00 0.00 H new ATOM 922 N GLU A 63 13.836 -0.278 -2.574 1.00 0.00 N ATOM 923 CA GLU A 63 14.673 0.027 -3.728 1.00 0.00 C ATOM 924 C GLU A 63 15.272 1.426 -3.611 1.00 0.00 C ATOM 925 O GLU A 63 16.384 1.678 -4.075 1.00 0.00 O ATOM 926 CB GLU A 63 13.861 -0.086 -5.020 1.00 0.00 C ATOM 927 CG GLU A 63 13.058 1.162 -5.345 1.00 0.00 C ATOM 928 CD GLU A 63 12.162 0.981 -6.555 1.00 0.00 C ATOM 929 OE1 GLU A 63 11.426 -0.026 -6.603 1.00 0.00 O ATOM 930 OE2 GLU A 63 12.199 1.847 -7.454 1.00 0.00 O ATOM 0 H GLU A 63 12.852 -0.429 -2.795 1.00 0.00 H new ATOM 0 HA GLU A 63 15.487 -0.697 -3.755 1.00 0.00 H new ATOM 0 HB2 GLU A 63 14.538 -0.298 -5.847 1.00 0.00 H new ATOM 0 HB3 GLU A 63 13.181 -0.934 -4.939 1.00 0.00 H new ATOM 0 HG2 GLU A 63 12.448 1.432 -4.483 1.00 0.00 H new ATOM 0 HG3 GLU A 63 13.741 1.992 -5.524 1.00 0.00 H new ATOM 937 N VAL A 64 14.525 2.333 -2.989 1.00 0.00 N ATOM 938 CA VAL A 64 14.981 3.706 -2.811 1.00 0.00 C ATOM 939 C VAL A 64 15.410 3.960 -1.370 1.00 0.00 C ATOM 940 O VAL A 64 16.310 4.759 -1.111 1.00 0.00 O ATOM 941 CB VAL A 64 13.882 4.716 -3.192 1.00 0.00 C ATOM 942 CG1 VAL A 64 13.781 4.849 -4.704 1.00 0.00 C ATOM 943 CG2 VAL A 64 12.546 4.301 -2.595 1.00 0.00 C ATOM 0 H VAL A 64 13.602 2.141 -2.600 1.00 0.00 H new ATOM 0 HA VAL A 64 15.837 3.843 -3.472 1.00 0.00 H new ATOM 0 HB VAL A 64 14.150 5.690 -2.782 1.00 0.00 H new ATOM 0 HG11 VAL A 64 13.000 5.566 -4.955 1.00 0.00 H new ATOM 0 HG12 VAL A 64 14.734 5.196 -5.103 1.00 0.00 H new ATOM 0 HG13 VAL A 64 13.537 3.880 -5.139 1.00 0.00 H new ATOM 0 HG21 VAL A 64 11.782 5.026 -2.875 1.00 0.00 H new ATOM 0 HG22 VAL A 64 12.268 3.317 -2.973 1.00 0.00 H new ATOM 0 HG23 VAL A 64 12.629 4.262 -1.509 1.00 0.00 H new ATOM 953 N CYS A 65 14.762 3.273 -0.435 1.00 0.00 N ATOM 954 CA CYS A 65 15.076 3.423 0.980 1.00 0.00 C ATOM 955 C CYS A 65 16.569 3.235 1.229 1.00 0.00 C ATOM 956 O CYS A 65 17.263 2.586 0.447 1.00 0.00 O ATOM 957 CB CYS A 65 14.278 2.415 1.810 1.00 0.00 C ATOM 958 SG CYS A 65 14.575 2.529 3.604 1.00 0.00 S ATOM 0 H CYS A 65 14.016 2.606 -0.633 1.00 0.00 H new ATOM 0 HA CYS A 65 14.800 4.433 1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 65 13.215 2.563 1.618 1.00 0.00 H new ATOM 0 HB3 CYS A 65 14.525 1.408 1.475 1.00 0.00 H new ATOM 0 HG CYS A 65 14.117 3.662 4.048 1.00 0.00 H new ATOM 963 N GLY A 66 17.058 3.807 2.325 1.00 0.00 N ATOM 964 CA GLY A 66 18.466 3.691 2.658 1.00 0.00 C ATOM 965 C GLY A 66 19.361 4.353 1.630 1.00 0.00 C ATOM 966 O GLY A 66 20.114 3.679 0.927 1.00 0.00 O ATOM 0 H GLY A 66 16.504 4.349 2.988 1.00 0.00 H new ATOM 0 HA2 GLY A 66 18.644 4.142 3.634 1.00 0.00 H new ATOM 0 HA3 GLY A 66 18.731 2.637 2.741 1.00 0.00 H new