USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=12 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 -167:sc= 0.123 USER MOD Set 1.2: A 49 CYS SG : rot 160:sc= -1.17 USER MOD Set 1.3: A 61 HIS : no HD1:sc= -2.73! X(o=-3.4!,f=-3.5) USER MOD Set 1.4: A 65 CYS SG : rot 43:sc= 0.352 USER MOD Set 2.1: A 20 CYS SG : rot -174:sc= 0.858 USER MOD Set 2.2: A 21 GLN :FLIP amide:sc= -0.358 F(o=-5.5!,f=-3.9) USER MOD Set 2.3: A 22 HIS : no HD1:sc= 0 X(o=-3.9,f=-3.9) USER MOD Set 2.4: A 23 CYS SG : rot 180:sc= -2.14 USER MOD Set 2.5: A 35 HIS : no HD1:sc= -1.94 K(o=-3.9,f=-4.4) USER MOD Set 2.6: A 39 CYS SG : rot 122:sc= -0.279 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -163:sc= -1.82! (180deg=-2.34!) 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 -160:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.0608 X(o=-0.061,f=0) USER MOD Single : A 52 ASN : amide:sc= -0.0154 X(o=-0.015,f=-0.015) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N LEU A 17 -19.003 -9.135 4.025 1.00 0.00 N ATOM 211 CA LEU A 17 -17.983 -8.125 4.283 1.00 0.00 C ATOM 212 C LEU A 17 -16.630 -8.563 3.730 1.00 0.00 C ATOM 213 O LEU A 17 -16.300 -9.748 3.737 1.00 0.00 O ATOM 214 CB LEU A 17 -17.870 -7.858 5.785 1.00 0.00 C ATOM 215 CG LEU A 17 -19.161 -7.443 6.492 1.00 0.00 C ATOM 216 CD1 LEU A 17 -19.103 -7.809 7.967 1.00 0.00 C ATOM 217 CD2 LEU A 17 -19.408 -5.952 6.320 1.00 0.00 C ATOM 0 HA LEU A 17 -18.281 -7.206 3.778 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -17.489 -8.759 6.266 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -17.127 -7.076 5.940 1.00 0.00 H new ATOM 0 HG LEU A 17 -19.991 -7.983 6.037 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -20.030 -7.506 8.454 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -18.974 -8.887 8.070 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -18.263 -7.297 8.436 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -20.331 -5.675 6.830 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -18.575 -5.394 6.748 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -19.495 -5.718 5.259 1.00 0.00 H new ATOM 229 N ALA A 18 -15.851 -7.598 3.254 1.00 0.00 N ATOM 230 CA ALA A 18 -14.533 -7.883 2.701 1.00 0.00 C ATOM 231 C ALA A 18 -13.431 -7.305 3.583 1.00 0.00 C ATOM 232 O ALA A 18 -13.688 -6.465 4.445 1.00 0.00 O ATOM 233 CB ALA A 18 -14.423 -7.333 1.287 1.00 0.00 C ATOM 0 H ALA A 18 -16.110 -6.611 3.240 1.00 0.00 H new ATOM 0 HA ALA A 18 -14.406 -8.965 2.668 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.433 -7.553 0.887 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -15.181 -7.797 0.656 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -14.576 -6.254 1.303 1.00 0.00 H new ATOM 239 N VAL A 19 -12.202 -7.761 3.361 1.00 0.00 N ATOM 240 CA VAL A 19 -11.060 -7.289 4.136 1.00 0.00 C ATOM 241 C VAL A 19 -9.917 -6.860 3.223 1.00 0.00 C ATOM 242 O VAL A 19 -9.590 -7.547 2.255 1.00 0.00 O ATOM 243 CB VAL A 19 -10.551 -8.374 5.104 1.00 0.00 C ATOM 244 CG1 VAL A 19 -9.384 -7.850 5.927 1.00 0.00 C ATOM 245 CG2 VAL A 19 -11.678 -8.853 6.006 1.00 0.00 C ATOM 0 H VAL A 19 -11.972 -8.456 2.651 1.00 0.00 H new ATOM 0 HA VAL A 19 -11.402 -6.430 4.713 1.00 0.00 H new ATOM 0 HB VAL A 19 -10.199 -9.223 4.519 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.038 -8.630 6.605 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.571 -7.560 5.262 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.706 -6.984 6.505 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -11.301 -9.619 6.683 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -12.062 -8.013 6.585 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -12.480 -9.270 5.396 1.00 0.00 H new ATOM 255 N CYS A 20 -9.311 -5.720 3.539 1.00 0.00 N ATOM 256 CA CYS A 20 -8.203 -5.198 2.748 1.00 0.00 C ATOM 257 C CYS A 20 -6.997 -6.130 2.820 1.00 0.00 C ATOM 258 O CYS A 20 -6.895 -6.960 3.724 1.00 0.00 O ATOM 259 CB CYS A 20 -7.813 -3.802 3.238 1.00 0.00 C ATOM 260 SG CYS A 20 -6.687 -2.910 2.118 1.00 0.00 S ATOM 0 H CYS A 20 -9.569 -5.140 4.338 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.529 -5.134 1.710 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.718 -3.210 3.373 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.341 -3.891 4.216 1.00 0.00 H new ATOM 0 HG CYS A 20 -6.312 -1.797 2.675 1.00 0.00 H new ATOM 265 N GLN A 21 -6.086 -5.986 1.863 1.00 0.00 N ATOM 266 CA GLN A 21 -4.888 -6.815 1.818 1.00 0.00 C ATOM 267 C GLN A 21 -3.669 -6.036 2.301 1.00 0.00 C ATOM 268 O GLN A 21 -2.656 -6.622 2.685 1.00 0.00 O ATOM 269 CB GLN A 21 -4.649 -7.328 0.397 1.00 0.00 C ATOM 270 CG GLN A 21 -4.509 -6.220 -0.634 1.00 0.00 C ATOM 271 CD GLN A 21 -5.843 -5.783 -1.207 1.00 0.00 C ATOM 272 OE1 GLN A 21 -6.301 -4.602 -0.807 1.00 0.00 O flip ATOM 273 NE2 GLN A 21 -6.456 -6.498 -2.000 1.00 0.00 N flip ATOM 0 H GLN A 21 -6.155 -5.303 1.109 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.041 -7.665 2.483 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.746 -7.938 0.387 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.476 -7.978 0.110 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -4.017 -5.362 -0.175 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.865 -6.562 -1.444 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -6.067 -7.398 -2.280 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -7.353 -6.190 -2.376 1.00 0.00 H new ATOM 282 N HIS A 22 -3.772 -4.711 2.279 1.00 0.00 N ATOM 283 CA HIS A 22 -2.678 -3.851 2.715 1.00 0.00 C ATOM 284 C HIS A 22 -2.779 -3.559 4.209 1.00 0.00 C ATOM 285 O HIS A 22 -1.833 -3.792 4.963 1.00 0.00 O ATOM 286 CB HIS A 22 -2.685 -2.541 1.926 1.00 0.00 C ATOM 287 CG HIS A 22 -2.844 -2.732 0.449 1.00 0.00 C ATOM 288 ND1 HIS A 22 -1.949 -3.447 -0.317 1.00 0.00 N ATOM 289 CD2 HIS A 22 -3.803 -2.298 -0.401 1.00 0.00 C ATOM 290 CE1 HIS A 22 -2.349 -3.443 -1.576 1.00 0.00 C ATOM 291 NE2 HIS A 22 -3.472 -2.752 -1.654 1.00 0.00 N ATOM 0 H HIS A 22 -4.602 -4.209 1.964 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.740 -4.374 2.527 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -3.495 -1.911 2.292 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -1.754 -2.007 2.117 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.668 -1.705 -0.142 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -1.844 -3.923 -2.401 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -4.006 -2.583 -2.506 1.00 0.00 H new ATOM 299 N CYS A 23 -3.930 -3.048 4.631 1.00 0.00 N ATOM 300 CA CYS A 23 -4.155 -2.723 6.035 1.00 0.00 C ATOM 301 C CYS A 23 -4.743 -3.916 6.782 1.00 0.00 C ATOM 302 O CYS A 23 -4.585 -4.040 7.997 1.00 0.00 O ATOM 303 CB CYS A 23 -5.090 -1.518 6.158 1.00 0.00 C ATOM 304 SG CYS A 23 -6.834 -1.890 5.786 1.00 0.00 S ATOM 0 H CYS A 23 -4.723 -2.850 4.020 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.193 -2.475 6.483 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.022 -1.121 7.171 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.745 -0.734 5.484 1.00 0.00 H new ATOM 0 HG CYS A 23 -7.546 -0.810 5.918 1.00 0.00 H new ATOM 309 N ASP A 24 -5.421 -4.791 6.047 1.00 0.00 N ATOM 310 CA ASP A 24 -6.032 -5.975 6.639 1.00 0.00 C ATOM 311 C ASP A 24 -7.097 -5.585 7.659 1.00 0.00 C ATOM 312 O ASP A 24 -7.171 -6.159 8.746 1.00 0.00 O ATOM 313 CB ASP A 24 -4.966 -6.847 7.305 1.00 0.00 C ATOM 314 CG ASP A 24 -4.081 -7.551 6.295 1.00 0.00 C ATOM 315 OD1 ASP A 24 -4.555 -7.808 5.169 1.00 0.00 O ATOM 316 OD2 ASP A 24 -2.915 -7.846 6.632 1.00 0.00 O ATOM 0 H ASP A 24 -5.561 -4.702 5.041 1.00 0.00 H new ATOM 0 HA ASP A 24 -6.509 -6.544 5.841 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.349 -6.228 7.956 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.452 -7.589 7.938 1.00 0.00 H new ATOM 321 N LEU A 25 -7.920 -4.605 7.302 1.00 0.00 N ATOM 322 CA LEU A 25 -8.981 -4.136 8.187 1.00 0.00 C ATOM 323 C LEU A 25 -10.347 -4.600 7.692 1.00 0.00 C ATOM 324 O LEU A 25 -10.536 -4.841 6.500 1.00 0.00 O ATOM 325 CB LEU A 25 -8.953 -2.610 8.285 1.00 0.00 C ATOM 326 CG LEU A 25 -9.557 -2.008 9.554 1.00 0.00 C ATOM 327 CD1 LEU A 25 -8.495 -1.861 10.633 1.00 0.00 C ATOM 328 CD2 LEU A 25 -10.202 -0.663 9.253 1.00 0.00 C ATOM 0 H LEU A 25 -7.873 -4.120 6.406 1.00 0.00 H new ATOM 0 HA LEU A 25 -8.810 -4.561 9.176 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.917 -2.280 8.208 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.483 -2.201 7.425 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.329 -2.685 9.921 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.943 -1.431 11.529 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.079 -2.840 10.870 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.701 -1.206 10.275 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -10.626 -0.250 10.168 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.450 0.022 8.861 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.992 -0.796 8.514 1.00 0.00 H new ATOM 340 N GLU A 26 -11.296 -4.721 8.615 1.00 0.00 N ATOM 341 CA GLU A 26 -12.645 -5.155 8.271 1.00 0.00 C ATOM 342 C GLU A 26 -13.441 -4.013 7.648 1.00 0.00 C ATOM 343 O GLU A 26 -13.555 -2.932 8.227 1.00 0.00 O ATOM 344 CB GLU A 26 -13.368 -5.678 9.514 1.00 0.00 C ATOM 345 CG GLU A 26 -14.709 -6.326 9.210 1.00 0.00 C ATOM 346 CD GLU A 26 -15.850 -5.328 9.197 1.00 0.00 C ATOM 347 OE1 GLU A 26 -15.700 -4.248 9.807 1.00 0.00 O ATOM 348 OE2 GLU A 26 -16.893 -5.626 8.579 1.00 0.00 O ATOM 0 H GLU A 26 -11.156 -4.525 9.606 1.00 0.00 H new ATOM 0 HA GLU A 26 -12.566 -5.960 7.540 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -12.729 -6.404 10.017 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -13.522 -4.852 10.209 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -14.656 -6.824 8.242 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -14.913 -7.096 9.954 1.00 0.00 H new ATOM 355 N LEU A 27 -13.991 -4.260 6.464 1.00 0.00 N ATOM 356 CA LEU A 27 -14.777 -3.252 5.760 1.00 0.00 C ATOM 357 C LEU A 27 -15.877 -3.904 4.928 1.00 0.00 C ATOM 358 O LEU A 27 -15.844 -5.107 4.670 1.00 0.00 O ATOM 359 CB LEU A 27 -13.873 -2.409 4.860 1.00 0.00 C ATOM 360 CG LEU A 27 -13.146 -1.247 5.538 1.00 0.00 C ATOM 361 CD1 LEU A 27 -11.781 -1.692 6.040 1.00 0.00 C ATOM 362 CD2 LEU A 27 -13.007 -0.072 4.580 1.00 0.00 C ATOM 0 H LEU A 27 -13.907 -5.149 5.971 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.243 -2.605 6.503 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.127 -3.065 4.411 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -14.477 -2.008 4.046 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.738 -0.923 6.394 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -11.278 -0.852 6.520 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.904 -2.501 6.760 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.181 -2.043 5.200 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -12.487 0.745 5.080 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -12.438 -0.382 3.704 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.997 0.263 4.269 1.00 0.00 H new ATOM 374 N SER A 28 -16.849 -3.100 4.509 1.00 0.00 N ATOM 375 CA SER A 28 -17.961 -3.598 3.708 1.00 0.00 C ATOM 376 C SER A 28 -17.522 -3.850 2.268 1.00 0.00 C ATOM 377 O SER A 28 -16.888 -3.000 1.643 1.00 0.00 O ATOM 378 CB SER A 28 -19.122 -2.602 3.732 1.00 0.00 C ATOM 379 OG SER A 28 -20.324 -3.209 3.289 1.00 0.00 O ATOM 0 H SER A 28 -16.889 -2.101 4.711 1.00 0.00 H new ATOM 0 HA SER A 28 -18.293 -4.542 4.140 1.00 0.00 H new ATOM 0 HB2 SER A 28 -19.256 -2.219 4.744 1.00 0.00 H new ATOM 0 HB3 SER A 28 -18.886 -1.748 3.096 1.00 0.00 H new ATOM 0 HG SER A 28 -21.051 -2.552 3.315 1.00 0.00 H new ATOM 385 N ILE A 29 -17.865 -5.025 1.749 1.00 0.00 N ATOM 386 CA ILE A 29 -17.508 -5.389 0.384 1.00 0.00 C ATOM 387 C ILE A 29 -17.736 -4.224 -0.574 1.00 0.00 C ATOM 388 O ILE A 29 -16.960 -4.011 -1.506 1.00 0.00 O ATOM 389 CB ILE A 29 -18.317 -6.605 -0.104 1.00 0.00 C ATOM 390 CG1 ILE A 29 -17.903 -6.982 -1.528 1.00 0.00 C ATOM 391 CG2 ILE A 29 -19.808 -6.310 -0.040 1.00 0.00 C ATOM 392 CD1 ILE A 29 -18.293 -8.391 -1.918 1.00 0.00 C ATOM 0 H ILE A 29 -18.389 -5.740 2.253 1.00 0.00 H new ATOM 0 HA ILE A 29 -16.449 -5.647 0.393 1.00 0.00 H new ATOM 0 HB ILE A 29 -18.106 -7.450 0.551 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -18.358 -6.281 -2.228 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -16.823 -6.873 -1.625 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -20.366 -7.179 -0.388 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -20.091 -6.085 0.988 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -20.037 -5.454 -0.674 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -17.968 -8.589 -2.939 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -17.817 -9.101 -1.242 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -19.376 -8.500 -1.854 1.00 0.00 H new ATOM 404 N LEU A 30 -18.804 -3.471 -0.336 1.00 0.00 N ATOM 405 CA LEU A 30 -19.135 -2.325 -1.176 1.00 0.00 C ATOM 406 C LEU A 30 -18.169 -1.171 -0.926 1.00 0.00 C ATOM 407 O LEU A 30 -17.676 -0.545 -1.865 1.00 0.00 O ATOM 408 CB LEU A 30 -20.571 -1.870 -0.911 1.00 0.00 C ATOM 409 CG LEU A 30 -21.646 -2.486 -1.807 1.00 0.00 C ATOM 410 CD1 LEU A 30 -21.465 -2.030 -3.247 1.00 0.00 C ATOM 411 CD2 LEU A 30 -21.610 -4.004 -1.718 1.00 0.00 C ATOM 0 H LEU A 30 -19.456 -3.633 0.432 1.00 0.00 H new ATOM 0 HA LEU A 30 -19.045 -2.631 -2.218 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -20.817 -2.097 0.126 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -20.613 -0.786 -1.019 1.00 0.00 H new ATOM 0 HG LEU A 30 -22.621 -2.145 -1.459 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -22.239 -2.478 -3.871 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -21.542 -0.944 -3.297 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -20.484 -2.341 -3.607 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -22.382 -4.425 -2.362 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -20.633 -4.364 -2.040 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -21.789 -4.312 -0.688 1.00 0.00 H new ATOM 423 N LYS A 31 -17.903 -0.894 0.346 1.00 0.00 N ATOM 424 CA LYS A 31 -16.994 0.183 0.721 1.00 0.00 C ATOM 425 C LYS A 31 -15.547 -0.300 0.716 1.00 0.00 C ATOM 426 O LYS A 31 -14.646 0.401 1.177 1.00 0.00 O ATOM 427 CB LYS A 31 -17.357 0.725 2.105 1.00 0.00 C ATOM 428 CG LYS A 31 -16.655 0.005 3.244 1.00 0.00 C ATOM 429 CD LYS A 31 -17.149 0.487 4.597 1.00 0.00 C ATOM 430 CE LYS A 31 -16.061 0.389 5.655 1.00 0.00 C ATOM 431 NZ LYS A 31 -15.205 1.607 5.686 1.00 0.00 N ATOM 0 H LYS A 31 -18.304 -1.401 1.135 1.00 0.00 H new ATOM 0 HA LYS A 31 -17.094 0.982 -0.013 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -17.107 1.785 2.148 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -18.435 0.646 2.246 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -16.823 -1.068 3.156 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -15.580 0.166 3.170 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -17.486 1.520 4.515 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -18.010 -0.106 4.903 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -16.518 0.242 6.633 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -15.441 -0.486 5.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -14.323 1.399 6.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -14.982 1.899 4.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -15.712 2.375 6.170 1.00 0.00 H new ATOM 445 N LEU A 32 -15.331 -1.501 0.190 1.00 0.00 N ATOM 446 CA LEU A 32 -13.992 -2.077 0.123 1.00 0.00 C ATOM 447 C LEU A 32 -13.181 -1.442 -1.002 1.00 0.00 C ATOM 448 O LEU A 32 -12.093 -0.912 -0.775 1.00 0.00 O ATOM 449 CB LEU A 32 -14.077 -3.590 -0.086 1.00 0.00 C ATOM 450 CG LEU A 32 -12.794 -4.275 -0.560 1.00 0.00 C ATOM 451 CD1 LEU A 32 -11.818 -4.438 0.594 1.00 0.00 C ATOM 452 CD2 LEU A 32 -13.111 -5.625 -1.188 1.00 0.00 C ATOM 0 H LEU A 32 -16.065 -2.094 -0.196 1.00 0.00 H new ATOM 0 HA LEU A 32 -13.488 -1.874 1.068 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -14.385 -4.050 0.853 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.863 -3.793 -0.813 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.327 -3.645 -1.317 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.911 -4.927 0.238 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.566 -3.458 0.999 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -12.276 -5.046 1.374 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -12.187 -6.098 -1.520 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.601 -6.262 -0.452 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.772 -5.482 -2.043 1.00 0.00 H new ATOM 464 N LYS A 33 -13.720 -1.495 -2.216 1.00 0.00 N ATOM 465 CA LYS A 33 -13.049 -0.922 -3.377 1.00 0.00 C ATOM 466 C LYS A 33 -12.653 0.528 -3.116 1.00 0.00 C ATOM 467 O LYS A 33 -11.470 0.865 -3.108 1.00 0.00 O ATOM 468 CB LYS A 33 -13.957 -1.001 -4.606 1.00 0.00 C ATOM 469 CG LYS A 33 -13.254 -0.648 -5.905 1.00 0.00 C ATOM 470 CD LYS A 33 -13.125 0.856 -6.079 1.00 0.00 C ATOM 471 CE LYS A 33 -12.748 1.221 -7.507 1.00 0.00 C ATOM 472 NZ LYS A 33 -11.311 0.952 -7.788 1.00 0.00 N ATOM 0 H LYS A 33 -14.620 -1.929 -2.421 1.00 0.00 H new ATOM 0 HA LYS A 33 -12.143 -1.499 -3.564 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -14.362 -2.010 -4.684 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -14.803 -0.328 -4.466 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -12.264 -1.103 -5.919 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -13.809 -1.066 -6.745 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -14.068 1.336 -5.816 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -12.370 1.239 -5.393 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -13.366 0.653 -8.202 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -12.960 2.276 -7.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -11.095 1.214 -8.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -10.720 1.513 -7.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -11.113 -0.059 -7.648 1.00 0.00 H new ATOM 486 N GLU A 34 -13.651 1.379 -2.902 1.00 0.00 N ATOM 487 CA GLU A 34 -13.405 2.793 -2.640 1.00 0.00 C ATOM 488 C GLU A 34 -12.338 2.969 -1.564 1.00 0.00 C ATOM 489 O GLU A 34 -11.478 3.844 -1.664 1.00 0.00 O ATOM 490 CB GLU A 34 -14.699 3.487 -2.209 1.00 0.00 C ATOM 491 CG GLU A 34 -15.694 3.676 -3.342 1.00 0.00 C ATOM 492 CD GLU A 34 -15.179 4.608 -4.421 1.00 0.00 C ATOM 493 OE1 GLU A 34 -14.430 5.549 -4.086 1.00 0.00 O ATOM 494 OE2 GLU A 34 -15.526 4.396 -5.602 1.00 0.00 O ATOM 0 H GLU A 34 -14.636 1.115 -2.905 1.00 0.00 H new ATOM 0 HA GLU A 34 -13.046 3.250 -3.562 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -15.169 2.903 -1.418 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -14.455 4.461 -1.784 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -15.924 2.707 -3.784 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -16.626 4.072 -2.940 1.00 0.00 H new ATOM 501 N HIS A 35 -12.401 2.131 -0.533 1.00 0.00 N ATOM 502 CA HIS A 35 -11.440 2.194 0.563 1.00 0.00 C ATOM 503 C HIS A 35 -10.024 1.933 0.059 1.00 0.00 C ATOM 504 O HIS A 35 -9.149 2.791 0.170 1.00 0.00 O ATOM 505 CB HIS A 35 -11.804 1.178 1.646 1.00 0.00 C ATOM 506 CG HIS A 35 -10.623 0.680 2.420 1.00 0.00 C ATOM 507 ND1 HIS A 35 -10.062 1.377 3.470 1.00 0.00 N ATOM 508 CD2 HIS A 35 -9.896 -0.455 2.294 1.00 0.00 C ATOM 509 CE1 HIS A 35 -9.041 0.693 3.955 1.00 0.00 C ATOM 510 NE2 HIS A 35 -8.919 -0.423 3.259 1.00 0.00 N ATOM 0 H HIS A 35 -13.107 1.401 -0.434 1.00 0.00 H new ATOM 0 HA HIS A 35 -11.476 3.197 0.989 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -12.515 1.633 2.336 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -12.308 0.330 1.183 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -10.055 -1.240 1.569 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.413 0.995 4.780 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.214 -1.144 3.413 1.00 0.00 H new ATOM 518 N GLU A 36 -9.807 0.744 -0.494 1.00 0.00 N ATOM 519 CA GLU A 36 -8.496 0.371 -1.012 1.00 0.00 C ATOM 520 C GLU A 36 -7.822 1.559 -1.692 1.00 0.00 C ATOM 521 O GLU A 36 -6.676 1.893 -1.389 1.00 0.00 O ATOM 522 CB GLU A 36 -8.625 -0.790 -2.001 1.00 0.00 C ATOM 523 CG GLU A 36 -8.538 -2.159 -1.347 1.00 0.00 C ATOM 524 CD GLU A 36 -9.165 -3.250 -2.192 1.00 0.00 C ATOM 525 OE1 GLU A 36 -10.163 -2.963 -2.885 1.00 0.00 O ATOM 526 OE2 GLU A 36 -8.659 -4.391 -2.159 1.00 0.00 O ATOM 0 H GLU A 36 -10.521 0.023 -0.595 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.878 0.056 -0.171 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.578 -0.706 -2.524 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -7.840 -0.705 -2.752 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.492 -2.404 -1.163 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.034 -2.126 -0.377 1.00 0.00 H new ATOM 533 N ASP A 37 -8.541 2.193 -2.612 1.00 0.00 N ATOM 534 CA ASP A 37 -8.013 3.344 -3.335 1.00 0.00 C ATOM 535 C ASP A 37 -7.302 4.303 -2.385 1.00 0.00 C ATOM 536 O ASP A 37 -6.198 4.768 -2.668 1.00 0.00 O ATOM 537 CB ASP A 37 -9.141 4.074 -4.067 1.00 0.00 C ATOM 538 CG ASP A 37 -8.658 4.778 -5.319 1.00 0.00 C ATOM 539 OD1 ASP A 37 -7.647 5.508 -5.238 1.00 0.00 O ATOM 540 OD2 ASP A 37 -9.290 4.600 -6.381 1.00 0.00 O ATOM 0 H ASP A 37 -9.491 1.929 -2.875 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.290 2.983 -4.066 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -9.920 3.359 -4.333 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.594 4.803 -3.395 1.00 0.00 H new ATOM 545 N TYR A 38 -7.943 4.596 -1.259 1.00 0.00 N ATOM 546 CA TYR A 38 -7.374 5.502 -0.269 1.00 0.00 C ATOM 547 C TYR A 38 -6.317 4.795 0.573 1.00 0.00 C ATOM 548 O TYR A 38 -5.224 5.320 0.791 1.00 0.00 O ATOM 549 CB TYR A 38 -8.474 6.059 0.636 1.00 0.00 C ATOM 550 CG TYR A 38 -7.983 7.100 1.616 1.00 0.00 C ATOM 551 CD1 TYR A 38 -7.220 8.180 1.188 1.00 0.00 C ATOM 552 CD2 TYR A 38 -8.280 7.004 2.970 1.00 0.00 C ATOM 553 CE1 TYR A 38 -6.769 9.134 2.080 1.00 0.00 C ATOM 554 CE2 TYR A 38 -7.834 7.953 3.868 1.00 0.00 C ATOM 555 CZ TYR A 38 -7.078 9.016 3.419 1.00 0.00 C ATOM 556 OH TYR A 38 -6.631 9.963 4.311 1.00 0.00 O ATOM 0 H TYR A 38 -8.857 4.219 -1.009 1.00 0.00 H new ATOM 0 HA TYR A 38 -6.898 6.326 -0.800 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -9.256 6.497 0.016 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -8.928 5.237 1.189 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -6.975 8.275 0.140 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -8.870 6.172 3.326 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.178 9.968 1.731 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -8.076 7.864 4.917 1.00 0.00 H new ATOM 0 HH TYR A 38 -6.937 9.733 5.213 1.00 0.00 H new ATOM 566 N CYS A 39 -6.649 3.597 1.045 1.00 0.00 N ATOM 567 CA CYS A 39 -5.731 2.815 1.863 1.00 0.00 C ATOM 568 C CYS A 39 -4.292 2.993 1.387 1.00 0.00 C ATOM 569 O CYS A 39 -3.413 3.371 2.161 1.00 0.00 O ATOM 570 CB CYS A 39 -6.113 1.334 1.822 1.00 0.00 C ATOM 571 SG CYS A 39 -5.342 0.331 3.133 1.00 0.00 S ATOM 0 H CYS A 39 -7.548 3.147 0.874 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.803 3.174 2.890 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.197 1.247 1.902 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.831 0.924 0.852 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.268 -0.240 3.844 1.00 0.00 H new ATOM 576 N GLY A 40 -4.059 2.719 0.107 1.00 0.00 N ATOM 577 CA GLY A 40 -2.726 2.855 -0.450 1.00 0.00 C ATOM 578 C GLY A 40 -2.274 4.300 -0.527 1.00 0.00 C ATOM 579 O GLY A 40 -1.145 4.624 -0.163 1.00 0.00 O ATOM 0 H GLY A 40 -4.770 2.405 -0.554 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.021 2.289 0.160 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.706 2.418 -1.448 1.00 0.00 H new ATOM 583 N ALA A 41 -3.158 5.169 -1.006 1.00 0.00 N ATOM 584 CA ALA A 41 -2.844 6.587 -1.130 1.00 0.00 C ATOM 585 C ALA A 41 -2.094 7.093 0.098 1.00 0.00 C ATOM 586 O ALA A 41 -1.087 7.790 -0.022 1.00 0.00 O ATOM 587 CB ALA A 41 -4.118 7.393 -1.342 1.00 0.00 C ATOM 0 H ALA A 41 -4.097 4.916 -1.314 1.00 0.00 H new ATOM 0 HA ALA A 41 -2.197 6.716 -1.997 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.869 8.450 -1.433 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -4.614 7.057 -2.253 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.785 7.249 -0.492 1.00 0.00 H new ATOM 593 N ARG A 42 -2.593 6.738 1.278 1.00 0.00 N ATOM 594 CA ARG A 42 -1.971 7.158 2.527 1.00 0.00 C ATOM 595 C ARG A 42 -0.486 6.805 2.541 1.00 0.00 C ATOM 596 O ARG A 42 -0.065 5.820 1.933 1.00 0.00 O ATOM 597 CB ARG A 42 -2.673 6.503 3.718 1.00 0.00 C ATOM 598 CG ARG A 42 -4.162 6.802 3.786 1.00 0.00 C ATOM 599 CD ARG A 42 -4.716 6.557 5.181 1.00 0.00 C ATOM 600 NE ARG A 42 -5.000 5.145 5.418 1.00 0.00 N ATOM 601 CZ ARG A 42 -5.210 4.629 6.624 1.00 0.00 C ATOM 602 NH1 ARG A 42 -5.169 5.407 7.697 1.00 0.00 N ATOM 603 NH2 ARG A 42 -5.463 3.333 6.758 1.00 0.00 N ATOM 0 H ARG A 42 -3.426 6.161 1.394 1.00 0.00 H new ATOM 0 HA ARG A 42 -2.071 8.241 2.606 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -2.530 5.424 3.665 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.200 6.843 4.640 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.340 7.839 3.500 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.693 6.177 3.068 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -4.000 6.912 5.922 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -5.629 7.138 5.315 1.00 0.00 H new ATOM 0 HE ARG A 42 -5.039 4.520 4.613 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -4.976 6.404 7.597 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -5.331 5.009 8.622 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -5.496 2.732 5.934 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -5.624 2.938 7.684 1.00 0.00 H new ATOM 617 N THR A 43 0.303 7.615 3.239 1.00 0.00 N ATOM 618 CA THR A 43 1.740 7.389 3.332 1.00 0.00 C ATOM 619 C THR A 43 2.193 7.313 4.785 1.00 0.00 C ATOM 620 O THR A 43 1.582 7.915 5.667 1.00 0.00 O ATOM 621 CB THR A 43 2.531 8.502 2.618 1.00 0.00 C ATOM 622 OG1 THR A 43 2.214 9.774 3.193 1.00 0.00 O ATOM 623 CG2 THR A 43 2.215 8.521 1.130 1.00 0.00 C ATOM 0 H THR A 43 -0.029 8.434 3.749 1.00 0.00 H new ATOM 0 HA THR A 43 1.942 6.437 2.841 1.00 0.00 H new ATOM 0 HB THR A 43 3.595 8.300 2.746 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.451 10.486 2.563 1.00 0.00 H new ATOM 0 HG21 THR A 43 2.785 9.315 0.647 1.00 0.00 H new ATOM 0 HG22 THR A 43 2.484 7.561 0.689 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.150 8.701 0.987 1.00 0.00 H new ATOM 631 N GLU A 44 3.267 6.569 5.027 1.00 0.00 N ATOM 632 CA GLU A 44 3.801 6.414 6.376 1.00 0.00 C ATOM 633 C GLU A 44 5.235 6.929 6.456 1.00 0.00 C ATOM 634 O GLU A 44 6.060 6.641 5.588 1.00 0.00 O ATOM 635 CB GLU A 44 3.750 4.946 6.803 1.00 0.00 C ATOM 636 CG GLU A 44 2.400 4.519 7.355 1.00 0.00 C ATOM 637 CD GLU A 44 2.493 3.291 8.240 1.00 0.00 C ATOM 638 OE1 GLU A 44 3.475 2.532 8.101 1.00 0.00 O ATOM 639 OE2 GLU A 44 1.584 3.090 9.072 1.00 0.00 O ATOM 0 H GLU A 44 3.785 6.064 4.308 1.00 0.00 H new ATOM 0 HA GLU A 44 3.183 7.004 7.054 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.998 4.319 5.947 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.515 4.770 7.560 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.968 5.341 7.925 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.721 4.315 6.527 1.00 0.00 H new ATOM 646 N LEU A 45 5.525 7.694 7.503 1.00 0.00 N ATOM 647 CA LEU A 45 6.860 8.251 7.697 1.00 0.00 C ATOM 648 C LEU A 45 7.810 7.201 8.266 1.00 0.00 C ATOM 649 O LEU A 45 7.753 6.875 9.452 1.00 0.00 O ATOM 650 CB LEU A 45 6.798 9.460 8.632 1.00 0.00 C ATOM 651 CG LEU A 45 7.854 10.541 8.401 1.00 0.00 C ATOM 652 CD1 LEU A 45 7.631 11.715 9.343 1.00 0.00 C ATOM 653 CD2 LEU A 45 9.252 9.969 8.582 1.00 0.00 C ATOM 0 H LEU A 45 4.854 7.943 8.230 1.00 0.00 H new ATOM 0 HA LEU A 45 7.239 8.570 6.726 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.813 9.917 8.538 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.888 9.105 9.659 1.00 0.00 H new ATOM 0 HG LEU A 45 7.760 10.900 7.376 1.00 0.00 H new ATOM 0 HD11 LEU A 45 8.392 12.475 9.164 1.00 0.00 H new ATOM 0 HD12 LEU A 45 6.644 12.142 9.165 1.00 0.00 H new ATOM 0 HD13 LEU A 45 7.697 11.371 10.375 1.00 0.00 H new ATOM 0 HD21 LEU A 45 9.990 10.753 8.414 1.00 0.00 H new ATOM 0 HD22 LEU A 45 9.358 9.582 9.595 1.00 0.00 H new ATOM 0 HD23 LEU A 45 9.410 9.162 7.867 1.00 0.00 H new ATOM 665 N CYS A 46 8.684 6.678 7.413 1.00 0.00 N ATOM 666 CA CYS A 46 9.648 5.667 7.829 1.00 0.00 C ATOM 667 C CYS A 46 10.599 6.225 8.885 1.00 0.00 C ATOM 668 O CYS A 46 10.695 7.437 9.070 1.00 0.00 O ATOM 669 CB CYS A 46 10.445 5.164 6.624 1.00 0.00 C ATOM 670 SG CYS A 46 11.019 3.442 6.777 1.00 0.00 S ATOM 0 H CYS A 46 8.744 6.938 6.429 1.00 0.00 H new ATOM 0 HA CYS A 46 9.097 4.833 8.264 1.00 0.00 H new ATOM 0 HB2 CYS A 46 9.826 5.251 5.731 1.00 0.00 H new ATOM 0 HB3 CYS A 46 11.309 5.812 6.478 1.00 0.00 H new ATOM 0 HG CYS A 46 11.905 3.196 5.858 1.00 0.00 H new ATOM 675 N GLY A 47 11.300 5.329 9.574 1.00 0.00 N ATOM 676 CA GLY A 47 12.234 5.751 10.602 1.00 0.00 C ATOM 677 C GLY A 47 13.664 5.803 10.100 1.00 0.00 C ATOM 678 O GLY A 47 14.476 6.580 10.600 1.00 0.00 O ATOM 0 H GLY A 47 11.238 4.320 9.439 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.945 6.736 10.969 1.00 0.00 H new ATOM 0 HA3 GLY A 47 12.174 5.065 11.447 1.00 0.00 H new ATOM 682 N ASN A 48 13.972 4.971 9.110 1.00 0.00 N ATOM 683 CA ASN A 48 15.314 4.924 8.541 1.00 0.00 C ATOM 684 C ASN A 48 15.516 6.047 7.529 1.00 0.00 C ATOM 685 O ASN A 48 16.323 6.953 7.742 1.00 0.00 O ATOM 686 CB ASN A 48 15.561 3.570 7.874 1.00 0.00 C ATOM 687 CG ASN A 48 15.666 2.440 8.880 1.00 0.00 C ATOM 688 OD1 ASN A 48 16.760 1.963 9.182 1.00 0.00 O ATOM 689 ND2 ASN A 48 14.525 2.006 9.404 1.00 0.00 N ATOM 0 H ASN A 48 13.311 4.321 8.686 1.00 0.00 H new ATOM 0 HA ASN A 48 16.030 5.057 9.352 1.00 0.00 H new ATOM 0 HB2 ASN A 48 14.750 3.358 7.177 1.00 0.00 H new ATOM 0 HB3 ASN A 48 16.479 3.618 7.289 1.00 0.00 H new ATOM 0 HD21 ASN A 48 14.533 1.248 10.086 1.00 0.00 H new ATOM 0 HD22 ASN A 48 13.641 2.431 9.124 1.00 0.00 H new ATOM 696 N CYS A 49 14.778 5.982 6.426 1.00 0.00 N ATOM 697 CA CYS A 49 14.874 6.992 5.379 1.00 0.00 C ATOM 698 C CYS A 49 14.173 8.280 5.800 1.00 0.00 C ATOM 699 O CYS A 49 14.660 9.379 5.537 1.00 0.00 O ATOM 700 CB CYS A 49 14.263 6.468 4.078 1.00 0.00 C ATOM 701 SG CYS A 49 12.727 5.516 4.308 1.00 0.00 S ATOM 0 H CYS A 49 14.106 5.239 6.234 1.00 0.00 H new ATOM 0 HA CYS A 49 15.929 7.210 5.215 1.00 0.00 H new ATOM 0 HB2 CYS A 49 14.059 7.312 3.419 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.996 5.839 3.573 1.00 0.00 H new ATOM 0 HG CYS A 49 12.067 5.480 3.189 1.00 0.00 H new ATOM 706 N GLY A 50 13.026 8.136 6.458 1.00 0.00 N ATOM 707 CA GLY A 50 12.277 9.295 6.905 1.00 0.00 C ATOM 708 C GLY A 50 11.521 9.968 5.776 1.00 0.00 C ATOM 709 O GLY A 50 11.295 11.178 5.807 1.00 0.00 O ATOM 0 H GLY A 50 12.603 7.237 6.689 1.00 0.00 H new ATOM 0 HA2 GLY A 50 11.573 8.992 7.680 1.00 0.00 H new ATOM 0 HA3 GLY A 50 12.961 10.013 7.359 1.00 0.00 H new ATOM 713 N ARG A 51 11.131 9.183 4.777 1.00 0.00 N ATOM 714 CA ARG A 51 10.399 9.711 3.632 1.00 0.00 C ATOM 715 C ARG A 51 8.988 9.134 3.576 1.00 0.00 C ATOM 716 O ARG A 51 8.763 7.982 3.942 1.00 0.00 O ATOM 717 CB ARG A 51 11.144 9.394 2.334 1.00 0.00 C ATOM 718 CG ARG A 51 10.224 9.162 1.146 1.00 0.00 C ATOM 719 CD ARG A 51 10.979 9.260 -0.171 1.00 0.00 C ATOM 720 NE ARG A 51 11.197 10.646 -0.575 1.00 0.00 N ATOM 721 CZ ARG A 51 12.181 11.031 -1.379 1.00 0.00 C ATOM 722 NH1 ARG A 51 13.034 10.139 -1.863 1.00 0.00 N ATOM 723 NH2 ARG A 51 12.314 12.311 -1.702 1.00 0.00 N ATOM 0 H ARG A 51 11.310 8.180 4.737 1.00 0.00 H new ATOM 0 HA ARG A 51 10.326 10.793 3.746 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.821 10.216 2.103 1.00 0.00 H new ATOM 0 HB3 ARG A 51 11.759 8.507 2.485 1.00 0.00 H new ATOM 0 HG2 ARG A 51 9.762 8.178 1.229 1.00 0.00 H new ATOM 0 HG3 ARG A 51 9.418 9.896 1.160 1.00 0.00 H new ATOM 0 HD2 ARG A 51 11.940 8.755 -0.076 1.00 0.00 H new ATOM 0 HD3 ARG A 51 10.420 8.739 -0.949 1.00 0.00 H new ATOM 0 HE ARG A 51 10.558 11.358 -0.220 1.00 0.00 H new ATOM 0 HH11 ARG A 51 12.935 9.154 -1.618 1.00 0.00 H new ATOM 0 HH12 ARG A 51 13.789 10.438 -2.480 1.00 0.00 H new ATOM 0 HH21 ARG A 51 11.660 13.001 -1.333 1.00 0.00 H new ATOM 0 HH22 ARG A 51 13.070 12.605 -2.320 1.00 0.00 H new ATOM 737 N ASN A 52 8.041 9.945 3.115 1.00 0.00 N ATOM 738 CA ASN A 52 6.651 9.515 3.012 1.00 0.00 C ATOM 739 C ASN A 52 6.492 8.440 1.942 1.00 0.00 C ATOM 740 O ASN A 52 6.753 8.679 0.763 1.00 0.00 O ATOM 741 CB ASN A 52 5.749 10.709 2.691 1.00 0.00 C ATOM 742 CG ASN A 52 5.915 11.843 3.683 1.00 0.00 C ATOM 743 OD1 ASN A 52 6.299 12.954 3.314 1.00 0.00 O ATOM 744 ND2 ASN A 52 5.628 11.568 4.950 1.00 0.00 N ATOM 0 H ASN A 52 8.211 10.903 2.807 1.00 0.00 H new ATOM 0 HA ASN A 52 6.355 9.092 3.972 1.00 0.00 H new ATOM 0 HB2 ASN A 52 5.974 11.072 1.688 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.709 10.384 2.686 1.00 0.00 H new ATOM 0 HD21 ASN A 52 5.722 12.291 5.663 1.00 0.00 H new ATOM 0 HD22 ASN A 52 5.313 10.633 5.210 1.00 0.00 H new ATOM 751 N VAL A 53 6.060 7.254 2.361 1.00 0.00 N ATOM 752 CA VAL A 53 5.864 6.142 1.439 1.00 0.00 C ATOM 753 C VAL A 53 4.433 5.622 1.502 1.00 0.00 C ATOM 754 O VAL A 53 3.881 5.419 2.585 1.00 0.00 O ATOM 755 CB VAL A 53 6.834 4.984 1.742 1.00 0.00 C ATOM 756 CG1 VAL A 53 6.607 3.831 0.776 1.00 0.00 C ATOM 757 CG2 VAL A 53 8.275 5.467 1.679 1.00 0.00 C ATOM 0 H VAL A 53 5.839 7.039 3.333 1.00 0.00 H new ATOM 0 HA VAL A 53 6.065 6.522 0.437 1.00 0.00 H new ATOM 0 HB VAL A 53 6.639 4.624 2.752 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.301 3.022 1.005 1.00 0.00 H new ATOM 0 HG12 VAL A 53 5.583 3.470 0.875 1.00 0.00 H new ATOM 0 HG13 VAL A 53 6.774 4.174 -0.245 1.00 0.00 H new ATOM 0 HG21 VAL A 53 8.947 4.636 1.896 1.00 0.00 H new ATOM 0 HG22 VAL A 53 8.486 5.854 0.682 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.426 6.257 2.414 1.00 0.00 H new ATOM 767 N LEU A 54 3.835 5.406 0.336 1.00 0.00 N ATOM 768 CA LEU A 54 2.466 4.908 0.257 1.00 0.00 C ATOM 769 C LEU A 54 2.343 3.546 0.933 1.00 0.00 C ATOM 770 O LEU A 54 3.262 2.729 0.878 1.00 0.00 O ATOM 771 CB LEU A 54 2.022 4.808 -1.203 1.00 0.00 C ATOM 772 CG LEU A 54 2.270 6.045 -2.066 1.00 0.00 C ATOM 773 CD1 LEU A 54 2.414 5.655 -3.529 1.00 0.00 C ATOM 774 CD2 LEU A 54 1.143 7.053 -1.890 1.00 0.00 C ATOM 0 H LEU A 54 4.277 5.568 -0.569 1.00 0.00 H new ATOM 0 HA LEU A 54 1.818 5.612 0.779 1.00 0.00 H new ATOM 0 HB2 LEU A 54 2.534 3.962 -1.661 1.00 0.00 H new ATOM 0 HB3 LEU A 54 0.956 4.584 -1.223 1.00 0.00 H new ATOM 0 HG LEU A 54 3.201 6.510 -1.741 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.590 6.548 -4.128 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.255 4.971 -3.642 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.500 5.166 -3.867 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.336 7.927 -2.512 1.00 0.00 H new ATOM 0 HD22 LEU A 54 0.198 6.598 -2.187 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.086 7.357 -0.845 1.00 0.00 H new ATOM 786 N VAL A 55 1.200 3.308 1.568 1.00 0.00 N ATOM 787 CA VAL A 55 0.955 2.043 2.252 1.00 0.00 C ATOM 788 C VAL A 55 1.207 0.859 1.325 1.00 0.00 C ATOM 789 O VAL A 55 2.022 -0.014 1.622 1.00 0.00 O ATOM 790 CB VAL A 55 -0.487 1.965 2.787 1.00 0.00 C ATOM 791 CG1 VAL A 55 -0.747 0.610 3.427 1.00 0.00 C ATOM 792 CG2 VAL A 55 -0.750 3.090 3.776 1.00 0.00 C ATOM 0 H VAL A 55 0.429 3.974 1.623 1.00 0.00 H new ATOM 0 HA VAL A 55 1.649 1.997 3.091 1.00 0.00 H new ATOM 0 HB VAL A 55 -1.174 2.081 1.948 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.771 0.574 3.799 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.602 -0.176 2.686 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -0.054 0.460 4.255 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -1.774 3.019 4.144 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -0.057 3.008 4.613 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -0.608 4.051 3.281 1.00 0.00 H new ATOM 802 N LYS A 56 0.502 0.837 0.199 1.00 0.00 N ATOM 803 CA LYS A 56 0.649 -0.238 -0.775 1.00 0.00 C ATOM 804 C LYS A 56 2.120 -0.495 -1.084 1.00 0.00 C ATOM 805 O LYS A 56 2.512 -1.620 -1.396 1.00 0.00 O ATOM 806 CB LYS A 56 -0.102 0.106 -2.063 1.00 0.00 C ATOM 807 CG LYS A 56 0.372 1.393 -2.717 1.00 0.00 C ATOM 808 CD LYS A 56 -0.386 1.676 -4.004 1.00 0.00 C ATOM 809 CE LYS A 56 0.221 2.847 -4.762 1.00 0.00 C ATOM 810 NZ LYS A 56 1.388 2.428 -5.587 1.00 0.00 N ATOM 0 H LYS A 56 -0.177 1.552 -0.062 1.00 0.00 H new ATOM 0 HA LYS A 56 0.223 -1.144 -0.345 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.012 -0.715 -2.771 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -1.166 0.191 -1.842 1.00 0.00 H new ATOM 0 HG2 LYS A 56 0.239 2.224 -2.025 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.439 1.323 -2.930 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -0.377 0.788 -4.636 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.429 1.892 -3.773 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.536 3.295 -5.405 1.00 0.00 H new ATOM 0 HE3 LYS A 56 0.533 3.615 -4.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 1.773 3.254 -6.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 2.122 2.023 -4.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 1.085 1.714 -6.279 1.00 0.00 H new ATOM 824 N ASP A 57 2.930 0.554 -0.996 1.00 0.00 N ATOM 825 CA ASP A 57 4.359 0.442 -1.264 1.00 0.00 C ATOM 826 C ASP A 57 5.086 -0.189 -0.080 1.00 0.00 C ATOM 827 O ASP A 57 5.930 -1.070 -0.253 1.00 0.00 O ATOM 828 CB ASP A 57 4.953 1.818 -1.568 1.00 0.00 C ATOM 829 CG ASP A 57 6.134 1.743 -2.516 1.00 0.00 C ATOM 830 OD1 ASP A 57 6.083 0.930 -3.462 1.00 0.00 O ATOM 831 OD2 ASP A 57 7.109 2.495 -2.310 1.00 0.00 O ATOM 0 H ASP A 57 2.621 1.492 -0.741 1.00 0.00 H new ATOM 0 HA ASP A 57 4.491 -0.202 -2.134 1.00 0.00 H new ATOM 0 HB2 ASP A 57 4.182 2.455 -2.002 1.00 0.00 H new ATOM 0 HB3 ASP A 57 5.268 2.288 -0.636 1.00 0.00 H new ATOM 836 N LEU A 58 4.755 0.267 1.123 1.00 0.00 N ATOM 837 CA LEU A 58 5.376 -0.251 2.336 1.00 0.00 C ATOM 838 C LEU A 58 5.666 -1.743 2.205 1.00 0.00 C ATOM 839 O LEU A 58 6.629 -2.253 2.778 1.00 0.00 O ATOM 840 CB LEU A 58 4.472 0.000 3.544 1.00 0.00 C ATOM 841 CG LEU A 58 4.479 1.423 4.103 1.00 0.00 C ATOM 842 CD1 LEU A 58 3.494 1.549 5.255 1.00 0.00 C ATOM 843 CD2 LEU A 58 5.880 1.812 4.553 1.00 0.00 C ATOM 0 H LEU A 58 4.059 0.995 1.284 1.00 0.00 H new ATOM 0 HA LEU A 58 6.321 0.273 2.482 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.449 -0.255 3.266 1.00 0.00 H new ATOM 0 HB3 LEU A 58 4.766 -0.683 4.341 1.00 0.00 H new ATOM 0 HG LEU A 58 4.170 2.105 3.311 1.00 0.00 H new ATOM 0 HD11 LEU A 58 3.513 2.569 5.640 1.00 0.00 H new ATOM 0 HD12 LEU A 58 2.490 1.313 4.903 1.00 0.00 H new ATOM 0 HD13 LEU A 58 3.772 0.856 6.049 1.00 0.00 H new ATOM 0 HD21 LEU A 58 5.866 2.828 4.948 1.00 0.00 H new ATOM 0 HD22 LEU A 58 6.217 1.125 5.330 1.00 0.00 H new ATOM 0 HD23 LEU A 58 6.562 1.762 3.704 1.00 0.00 H new ATOM 855 N LYS A 59 4.827 -2.439 1.445 1.00 0.00 N ATOM 856 CA LYS A 59 4.993 -3.872 1.234 1.00 0.00 C ATOM 857 C LYS A 59 6.386 -4.184 0.697 1.00 0.00 C ATOM 858 O LYS A 59 7.099 -5.027 1.244 1.00 0.00 O ATOM 859 CB LYS A 59 3.932 -4.392 0.262 1.00 0.00 C ATOM 860 CG LYS A 59 2.540 -4.467 0.865 1.00 0.00 C ATOM 861 CD LYS A 59 2.355 -5.732 1.686 1.00 0.00 C ATOM 862 CE LYS A 59 2.728 -5.509 3.144 1.00 0.00 C ATOM 863 NZ LYS A 59 2.005 -6.443 4.051 1.00 0.00 N ATOM 0 H LYS A 59 4.024 -2.033 0.964 1.00 0.00 H new ATOM 0 HA LYS A 59 4.872 -4.372 2.195 1.00 0.00 H new ATOM 0 HB2 LYS A 59 3.905 -3.744 -0.614 1.00 0.00 H new ATOM 0 HB3 LYS A 59 4.223 -5.384 -0.084 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.368 -3.595 1.496 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.796 -4.437 0.069 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.318 -6.061 1.621 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.970 -6.530 1.270 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.803 -5.641 3.268 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.499 -4.481 3.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.287 -6.259 5.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 0.980 -6.299 3.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.243 -7.424 3.801 1.00 0.00 H new ATOM 877 N THR A 60 6.770 -3.500 -0.376 1.00 0.00 N ATOM 878 CA THR A 60 8.077 -3.704 -0.986 1.00 0.00 C ATOM 879 C THR A 60 8.951 -2.463 -0.844 1.00 0.00 C ATOM 880 O THR A 60 9.942 -2.304 -1.557 1.00 0.00 O ATOM 881 CB THR A 60 7.951 -4.060 -2.480 1.00 0.00 C ATOM 882 OG1 THR A 60 7.214 -3.042 -3.165 1.00 0.00 O ATOM 883 CG2 THR A 60 7.258 -5.403 -2.659 1.00 0.00 C ATOM 0 H THR A 60 6.193 -2.799 -0.841 1.00 0.00 H new ATOM 0 HA THR A 60 8.544 -4.536 -0.459 1.00 0.00 H new ATOM 0 HB THR A 60 8.954 -4.127 -2.901 1.00 0.00 H new ATOM 0 HG1 THR A 60 7.140 -3.275 -4.114 1.00 0.00 H new ATOM 0 HG21 THR A 60 7.180 -5.634 -3.721 1.00 0.00 H new ATOM 0 HG22 THR A 60 7.837 -6.180 -2.160 1.00 0.00 H new ATOM 0 HG23 THR A 60 6.260 -5.358 -2.223 1.00 0.00 H new ATOM 891 N HIS A 61 8.577 -1.585 0.082 1.00 0.00 N ATOM 892 CA HIS A 61 9.328 -0.358 0.318 1.00 0.00 C ATOM 893 C HIS A 61 10.731 -0.669 0.832 1.00 0.00 C ATOM 894 O HIS A 61 11.717 -0.051 0.431 1.00 0.00 O ATOM 895 CB HIS A 61 8.591 0.531 1.321 1.00 0.00 C ATOM 896 CG HIS A 61 9.445 1.619 1.898 1.00 0.00 C ATOM 897 ND1 HIS A 61 10.253 2.429 1.128 1.00 0.00 N ATOM 898 CD2 HIS A 61 9.611 2.029 3.177 1.00 0.00 C ATOM 899 CE1 HIS A 61 10.881 3.289 1.910 1.00 0.00 C ATOM 900 NE2 HIS A 61 10.508 3.068 3.157 1.00 0.00 N ATOM 0 H HIS A 61 7.759 -1.701 0.680 1.00 0.00 H new ATOM 0 HA HIS A 61 9.417 0.172 -0.630 1.00 0.00 H new ATOM 0 HB2 HIS A 61 7.727 0.980 0.830 1.00 0.00 H new ATOM 0 HB3 HIS A 61 8.210 -0.089 2.132 1.00 0.00 H new ATOM 0 HD2 HIS A 61 9.128 1.616 4.050 1.00 0.00 H new ATOM 0 HE1 HIS A 61 11.581 4.045 1.584 1.00 0.00 H new ATOM 0 HE2 HIS A 61 10.834 3.585 3.973 1.00 0.00 H new ATOM 908 N PRO A 62 10.824 -1.651 1.741 1.00 0.00 N ATOM 909 CA PRO A 62 12.101 -2.067 2.329 1.00 0.00 C ATOM 910 C PRO A 62 13.182 -2.282 1.275 1.00 0.00 C ATOM 911 O PRO A 62 14.370 -2.120 1.550 1.00 0.00 O ATOM 912 CB PRO A 62 11.759 -3.388 3.023 1.00 0.00 C ATOM 913 CG PRO A 62 10.304 -3.289 3.328 1.00 0.00 C ATOM 914 CD PRO A 62 9.690 -2.431 2.265 1.00 0.00 C ATOM 0 HA PRO A 62 12.506 -1.310 3.001 1.00 0.00 H new ATOM 0 HB2 PRO A 62 11.971 -4.241 2.378 1.00 0.00 H new ATOM 0 HB3 PRO A 62 12.346 -3.522 3.932 1.00 0.00 H new ATOM 0 HG2 PRO A 62 9.844 -4.277 3.339 1.00 0.00 H new ATOM 0 HG3 PRO A 62 10.146 -2.853 4.314 1.00 0.00 H new ATOM 0 HD2 PRO A 62 9.225 -3.033 1.485 1.00 0.00 H new ATOM 0 HD3 PRO A 62 8.914 -1.783 2.673 1.00 0.00 H new ATOM 922 N GLU A 63 12.760 -2.648 0.069 1.00 0.00 N ATOM 923 CA GLU A 63 13.694 -2.886 -1.026 1.00 0.00 C ATOM 924 C GLU A 63 14.535 -1.644 -1.303 1.00 0.00 C ATOM 925 O GLU A 63 15.765 -1.690 -1.257 1.00 0.00 O ATOM 926 CB GLU A 63 12.937 -3.296 -2.291 1.00 0.00 C ATOM 927 CG GLU A 63 12.415 -4.722 -2.253 1.00 0.00 C ATOM 928 CD GLU A 63 11.947 -5.208 -3.611 1.00 0.00 C ATOM 929 OE1 GLU A 63 11.303 -4.419 -4.333 1.00 0.00 O ATOM 930 OE2 GLU A 63 12.223 -6.377 -3.951 1.00 0.00 O ATOM 0 H GLU A 63 11.779 -2.786 -0.175 1.00 0.00 H new ATOM 0 HA GLU A 63 14.361 -3.696 -0.732 1.00 0.00 H new ATOM 0 HB2 GLU A 63 12.099 -2.615 -2.439 1.00 0.00 H new ATOM 0 HB3 GLU A 63 13.596 -3.182 -3.152 1.00 0.00 H new ATOM 0 HG2 GLU A 63 13.200 -5.383 -1.886 1.00 0.00 H new ATOM 0 HG3 GLU A 63 11.589 -4.784 -1.545 1.00 0.00 H new ATOM 937 N VAL A 64 13.864 -0.534 -1.592 1.00 0.00 N ATOM 938 CA VAL A 64 14.548 0.722 -1.877 1.00 0.00 C ATOM 939 C VAL A 64 14.540 1.640 -0.659 1.00 0.00 C ATOM 940 O VAL A 64 14.820 2.834 -0.767 1.00 0.00 O ATOM 941 CB VAL A 64 13.901 1.458 -3.065 1.00 0.00 C ATOM 942 CG1 VAL A 64 13.960 0.600 -4.320 1.00 0.00 C ATOM 943 CG2 VAL A 64 12.465 1.838 -2.737 1.00 0.00 C ATOM 0 H VAL A 64 12.846 -0.479 -1.635 1.00 0.00 H new ATOM 0 HA VAL A 64 15.577 0.471 -2.133 1.00 0.00 H new ATOM 0 HB VAL A 64 14.462 2.374 -3.252 1.00 0.00 H new ATOM 0 HG11 VAL A 64 13.498 1.136 -5.149 1.00 0.00 H new ATOM 0 HG12 VAL A 64 15.000 0.382 -4.563 1.00 0.00 H new ATOM 0 HG13 VAL A 64 13.424 -0.333 -4.148 1.00 0.00 H new ATOM 0 HG21 VAL A 64 12.023 2.357 -3.587 1.00 0.00 H new ATOM 0 HG22 VAL A 64 11.890 0.937 -2.523 1.00 0.00 H new ATOM 0 HG23 VAL A 64 12.452 2.492 -1.865 1.00 0.00 H new ATOM 953 N CYS A 65 14.219 1.075 0.499 1.00 0.00 N ATOM 954 CA CYS A 65 14.174 1.841 1.738 1.00 0.00 C ATOM 955 C CYS A 65 15.571 2.305 2.142 1.00 0.00 C ATOM 956 O CYS A 65 16.520 1.522 2.144 1.00 0.00 O ATOM 957 CB CYS A 65 13.560 1.002 2.860 1.00 0.00 C ATOM 958 SG CYS A 65 13.646 1.781 4.505 1.00 0.00 S ATOM 0 H CYS A 65 13.986 0.088 0.605 1.00 0.00 H new ATOM 0 HA CYS A 65 13.552 2.720 1.569 1.00 0.00 H new ATOM 0 HB2 CYS A 65 12.516 0.801 2.619 1.00 0.00 H new ATOM 0 HB3 CYS A 65 14.069 0.039 2.899 1.00 0.00 H new ATOM 0 HG CYS A 65 13.334 3.039 4.406 1.00 0.00 H new ATOM 963 N GLY A 66 15.688 3.584 2.483 1.00 0.00 N ATOM 964 CA GLY A 66 16.972 4.130 2.884 1.00 0.00 C ATOM 965 C GLY A 66 17.992 4.095 1.764 1.00 0.00 C ATOM 966 O GLY A 66 19.148 3.730 1.979 1.00 0.00 O ATOM 0 H GLY A 66 14.917 4.252 2.489 1.00 0.00 H new ATOM 0 HA2 GLY A 66 16.838 5.159 3.217 1.00 0.00 H new ATOM 0 HA3 GLY A 66 17.353 3.567 3.736 1.00 0.00 H new