USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 453 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 45 THR OG1 : rot 160:sc= 0 USER MOD Set 1.2: A 62 GLN : amide:sc= -0.301 X(o=-0.3,f=-0.035) USER MOD Set 2.1: A 44 CYS SG : rot 155:sc= -0.786 USER MOD Set 2.2: A 47 CYS SG : rot 82:sc= 0.345 USER MOD Set 2.3: A 65 CYS SG : rot -129:sc= -0.45 USER MOD Set 2.4: A 68 HIS : no HD1:sc= -3.94! C(o=-4.8!,f=-5.5!) USER MOD Set 3.1: A 42 TYR OH : rot 40:sc= 0.49 USER MOD Set 3.2: A 56 HIS : no HD1:sc= 0.696 K(o=1.2,f=-7.8!) USER MOD Set 4.1: A 18 CYS SG : rot 105:sc= 0.719 USER MOD Set 4.2: A 21 CYS SG : rot -26:sc= 0.667 USER MOD Set 4.3: A 23 THR OG1 : rot -71:sc= 0.231 USER MOD Set 4.4: A 38 HIS : no HE2:sc= -3.06 K(o=-2.8,f=-8.2!) USER MOD Set 4.5: A 41 CYS SG : rot -171:sc= -1.32 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 140:sc= -0.0255 (180deg=-1.88!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS : no HD1:sc= -3.05! X(o=-3.1!,f=-3.5) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -0.032 X(o=-0.032,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -161:sc= -0.0361 (180deg=-0.268) USER MOD Single : A 53 GLN : amide:sc= -0.0666 K(o=-0.067,f=-1.6!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0599) USER MOD ----------------------------------------------------------------- ATOM 185 N PRO A 16 -16.234 -7.660 -3.138 1.00 0.00 N ATOM 186 CA PRO A 16 -14.969 -7.955 -2.459 1.00 0.00 C ATOM 187 C PRO A 16 -14.798 -7.149 -1.176 1.00 0.00 C ATOM 188 O PRO A 16 -14.667 -5.926 -1.214 1.00 0.00 O ATOM 189 CB PRO A 16 -13.911 -7.553 -3.488 1.00 0.00 C ATOM 190 CG PRO A 16 -14.580 -6.530 -4.340 1.00 0.00 C ATOM 191 CD PRO A 16 -16.030 -6.925 -4.398 1.00 0.00 C ATOM 0 HA PRO A 16 -14.907 -8.998 -2.149 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -13.023 -7.146 -3.004 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -13.588 -8.410 -4.079 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -14.464 -5.532 -3.916 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -14.142 -6.506 -5.338 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -16.681 -6.054 -4.465 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -16.242 -7.549 -5.266 1.00 0.00 H new ATOM 199 N MET A 17 -14.801 -7.842 -0.042 1.00 0.00 N ATOM 200 CA MET A 17 -14.645 -7.188 1.253 1.00 0.00 C ATOM 201 C MET A 17 -13.233 -6.634 1.415 1.00 0.00 C ATOM 202 O MET A 17 -12.249 -7.334 1.176 1.00 0.00 O ATOM 203 CB MET A 17 -14.952 -8.171 2.384 1.00 0.00 C ATOM 204 CG MET A 17 -16.426 -8.234 2.751 1.00 0.00 C ATOM 205 SD MET A 17 -16.726 -9.168 4.264 1.00 0.00 S ATOM 206 CE MET A 17 -17.796 -8.038 5.151 1.00 0.00 C ATOM 0 H MET A 17 -14.910 -8.855 0.007 1.00 0.00 H new ATOM 0 HA MET A 17 -15.350 -6.358 1.301 1.00 0.00 H new ATOM 0 HB2 MET A 17 -14.616 -9.166 2.091 1.00 0.00 H new ATOM 0 HB3 MET A 17 -14.378 -7.888 3.266 1.00 0.00 H new ATOM 0 HG2 MET A 17 -16.810 -7.221 2.872 1.00 0.00 H new ATOM 0 HG3 MET A 17 -16.981 -8.690 1.931 1.00 0.00 H new ATOM 0 HE1 MET A 17 -18.070 -8.474 6.112 1.00 0.00 H new ATOM 0 HE2 MET A 17 -17.273 -7.096 5.316 1.00 0.00 H new ATOM 0 HE3 MET A 17 -18.697 -7.855 4.566 1.00 0.00 H new ATOM 216 N CYS A 18 -13.141 -5.372 1.821 1.00 0.00 N ATOM 217 CA CYS A 18 -11.850 -4.722 2.014 1.00 0.00 C ATOM 218 C CYS A 18 -10.991 -5.504 3.004 1.00 0.00 C ATOM 219 O CYS A 18 -11.492 -6.354 3.741 1.00 0.00 O ATOM 220 CB CYS A 18 -12.047 -3.289 2.512 1.00 0.00 C ATOM 221 SG CYS A 18 -10.503 -2.330 2.644 1.00 0.00 S ATOM 0 H CYS A 18 -13.946 -4.779 2.023 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.335 -4.698 1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -12.727 -2.771 1.836 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -12.529 -3.318 3.489 1.00 0.00 H new ATOM 0 HG CYS A 18 -10.433 -1.482 1.661 1.00 0.00 H new ATOM 226 N ASP A 19 -9.696 -5.209 3.016 1.00 0.00 N ATOM 227 CA ASP A 19 -8.767 -5.882 3.916 1.00 0.00 C ATOM 228 C ASP A 19 -8.501 -5.034 5.155 1.00 0.00 C ATOM 229 O ASP A 19 -8.472 -5.544 6.276 1.00 0.00 O ATOM 230 CB ASP A 19 -7.451 -6.181 3.195 1.00 0.00 C ATOM 231 CG ASP A 19 -6.392 -6.734 4.128 1.00 0.00 C ATOM 232 OD1 ASP A 19 -6.763 -7.279 5.189 1.00 0.00 O ATOM 233 OD2 ASP A 19 -5.193 -6.621 3.798 1.00 0.00 O ATOM 0 H ASP A 19 -9.266 -4.508 2.413 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.221 -6.821 4.231 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.634 -6.896 2.393 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -7.080 -5.268 2.729 1.00 0.00 H new ATOM 238 N LYS A 20 -8.305 -3.736 4.947 1.00 0.00 N ATOM 239 CA LYS A 20 -8.041 -2.816 6.047 1.00 0.00 C ATOM 240 C LYS A 20 -9.257 -2.697 6.961 1.00 0.00 C ATOM 241 O LYS A 20 -9.243 -3.177 8.095 1.00 0.00 O ATOM 242 CB LYS A 20 -7.661 -1.437 5.504 1.00 0.00 C ATOM 243 CG LYS A 20 -7.201 -0.466 6.579 1.00 0.00 C ATOM 244 CD LYS A 20 -6.099 0.448 6.069 1.00 0.00 C ATOM 245 CE LYS A 20 -5.866 1.619 7.012 1.00 0.00 C ATOM 246 NZ LYS A 20 -4.432 2.016 7.060 1.00 0.00 N ATOM 0 H LYS A 20 -8.324 -3.298 4.026 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.209 -3.213 6.629 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.867 -1.552 4.766 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.519 -1.011 4.984 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.047 0.134 6.915 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.842 -1.023 7.444 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.176 -0.120 5.958 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.364 0.823 5.080 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.468 2.469 6.691 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.202 1.351 8.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.360 3.053 7.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.989 1.615 7.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.944 1.657 6.215 1.00 0.00 H new ATOM 260 N CYS A 21 -10.307 -2.056 6.460 1.00 0.00 N ATOM 261 CA CYS A 21 -11.532 -1.875 7.230 1.00 0.00 C ATOM 262 C CYS A 21 -12.337 -3.170 7.285 1.00 0.00 C ATOM 263 O CYS A 21 -12.800 -3.581 8.348 1.00 0.00 O ATOM 264 CB CYS A 21 -12.382 -0.759 6.620 1.00 0.00 C ATOM 265 SG CYS A 21 -12.559 -0.863 4.810 1.00 0.00 S ATOM 0 H CYS A 21 -10.334 -1.653 5.523 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.254 -1.597 8.247 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -13.373 -0.783 7.073 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.938 0.203 6.876 1.00 0.00 H new ATOM 0 HG CYS A 21 -11.540 -1.497 4.310 1.00 0.00 H new ATOM 270 N GLY A 22 -12.498 -3.810 6.130 1.00 0.00 N ATOM 271 CA GLY A 22 -13.246 -5.052 6.068 1.00 0.00 C ATOM 272 C GLY A 22 -14.713 -4.830 5.755 1.00 0.00 C ATOM 273 O GLY A 22 -15.589 -5.269 6.501 1.00 0.00 O ATOM 0 H GLY A 22 -12.124 -3.490 5.237 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.809 -5.698 5.307 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -13.156 -5.575 7.020 1.00 0.00 H new ATOM 277 N THR A 23 -14.983 -4.145 4.649 1.00 0.00 N ATOM 278 CA THR A 23 -16.353 -3.862 4.240 1.00 0.00 C ATOM 279 C THR A 23 -16.536 -4.081 2.742 1.00 0.00 C ATOM 280 O THR A 23 -15.694 -3.681 1.939 1.00 0.00 O ATOM 281 CB THR A 23 -16.757 -2.418 4.589 1.00 0.00 C ATOM 282 OG1 THR A 23 -15.867 -1.493 3.955 1.00 0.00 O ATOM 283 CG2 THR A 23 -16.736 -2.199 6.094 1.00 0.00 C ATOM 0 H THR A 23 -14.270 -3.775 4.020 1.00 0.00 H new ATOM 0 HA THR A 23 -16.995 -4.553 4.787 1.00 0.00 H new ATOM 0 HB THR A 23 -17.772 -2.251 4.227 1.00 0.00 H new ATOM 0 HG1 THR A 23 -14.991 -1.530 4.392 1.00 0.00 H new ATOM 0 HG21 THR A 23 -17.025 -1.172 6.316 1.00 0.00 H new ATOM 0 HG22 THR A 23 -17.437 -2.884 6.571 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.731 -2.384 6.475 1.00 0.00 H new ATOM 291 N GLY A 24 -17.643 -4.717 2.372 1.00 0.00 N ATOM 292 CA GLY A 24 -17.916 -4.977 0.971 1.00 0.00 C ATOM 293 C GLY A 24 -17.650 -3.769 0.094 1.00 0.00 C ATOM 294 O GLY A 24 -18.397 -2.791 0.130 1.00 0.00 O ATOM 0 H GLY A 24 -18.356 -5.057 3.018 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -17.300 -5.810 0.633 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.956 -5.283 0.857 1.00 0.00 H new ATOM 298 N ILE A 25 -16.581 -3.836 -0.692 1.00 0.00 N ATOM 299 CA ILE A 25 -16.218 -2.739 -1.581 1.00 0.00 C ATOM 300 C ILE A 25 -17.247 -2.569 -2.693 1.00 0.00 C ATOM 301 O ILE A 25 -17.711 -3.547 -3.279 1.00 0.00 O ATOM 302 CB ILE A 25 -14.830 -2.961 -2.210 1.00 0.00 C ATOM 303 CG1 ILE A 25 -13.753 -2.999 -1.124 1.00 0.00 C ATOM 304 CG2 ILE A 25 -14.527 -1.868 -3.224 1.00 0.00 C ATOM 305 CD1 ILE A 25 -12.543 -3.824 -1.501 1.00 0.00 C ATOM 0 H ILE A 25 -15.951 -4.638 -0.732 1.00 0.00 H new ATOM 0 HA ILE A 25 -16.192 -1.835 -0.973 1.00 0.00 H new ATOM 0 HB ILE A 25 -14.832 -3.920 -2.727 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -13.434 -1.980 -0.905 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -14.186 -3.402 -0.208 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -13.543 -2.039 -3.660 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -15.280 -1.883 -4.012 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -14.541 -0.898 -2.728 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.821 -3.806 -0.684 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -12.849 -4.853 -1.692 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -12.085 -3.409 -2.399 1.00 0.00 H new ATOM 317 N VAL A 26 -17.597 -1.319 -2.982 1.00 0.00 N ATOM 318 CA VAL A 26 -18.569 -1.020 -4.026 1.00 0.00 C ATOM 319 C VAL A 26 -18.048 0.059 -4.969 1.00 0.00 C ATOM 320 O VAL A 26 -17.804 1.192 -4.559 1.00 0.00 O ATOM 321 CB VAL A 26 -19.911 -0.558 -3.428 1.00 0.00 C ATOM 322 CG1 VAL A 26 -19.717 0.688 -2.578 1.00 0.00 C ATOM 323 CG2 VAL A 26 -20.928 -0.307 -4.532 1.00 0.00 C ATOM 0 H VAL A 26 -17.222 -0.498 -2.507 1.00 0.00 H new ATOM 0 HA VAL A 26 -18.727 -1.942 -4.585 1.00 0.00 H new ATOM 0 HB VAL A 26 -20.294 -1.351 -2.785 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -20.676 0.999 -2.164 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -19.025 0.470 -1.765 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -19.311 1.490 -3.195 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -21.870 0.019 -4.091 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -20.554 0.467 -5.202 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -21.089 -1.227 -5.094 1.00 0.00 H new ATOM 333 N GLY A 27 -17.879 -0.303 -6.238 1.00 0.00 N ATOM 334 CA GLY A 27 -17.387 0.645 -7.220 1.00 0.00 C ATOM 335 C GLY A 27 -15.897 0.508 -7.463 1.00 0.00 C ATOM 336 O GLY A 27 -15.393 -0.596 -7.668 1.00 0.00 O ATOM 0 H GLY A 27 -18.074 -1.235 -6.603 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.920 0.500 -8.160 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.605 1.658 -6.883 1.00 0.00 H new ATOM 340 N VAL A 28 -15.190 1.634 -7.442 1.00 0.00 N ATOM 341 CA VAL A 28 -13.749 1.635 -7.662 1.00 0.00 C ATOM 342 C VAL A 28 -13.010 1.045 -6.466 1.00 0.00 C ATOM 343 O VAL A 28 -13.431 1.207 -5.320 1.00 0.00 O ATOM 344 CB VAL A 28 -13.223 3.059 -7.925 1.00 0.00 C ATOM 345 CG1 VAL A 28 -13.572 3.980 -6.767 1.00 0.00 C ATOM 346 CG2 VAL A 28 -11.721 3.035 -8.164 1.00 0.00 C ATOM 0 H VAL A 28 -15.592 2.556 -7.275 1.00 0.00 H new ATOM 0 HA VAL A 28 -13.562 1.018 -8.541 1.00 0.00 H new ATOM 0 HB VAL A 28 -13.705 3.446 -8.823 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -13.192 4.981 -6.971 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -14.655 4.020 -6.647 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -13.120 3.600 -5.851 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.366 4.049 -8.348 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.219 2.629 -7.286 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -11.500 2.410 -9.030 1.00 0.00 H new ATOM 356 N PHE A 29 -11.904 0.361 -6.739 1.00 0.00 N ATOM 357 CA PHE A 29 -11.105 -0.254 -5.685 1.00 0.00 C ATOM 358 C PHE A 29 -9.756 -0.718 -6.226 1.00 0.00 C ATOM 359 O PHE A 29 -9.577 -0.866 -7.436 1.00 0.00 O ATOM 360 CB PHE A 29 -11.856 -1.437 -5.072 1.00 0.00 C ATOM 361 CG PHE A 29 -12.170 -2.525 -6.059 1.00 0.00 C ATOM 362 CD1 PHE A 29 -11.209 -3.458 -6.411 1.00 0.00 C ATOM 363 CD2 PHE A 29 -13.427 -2.613 -6.636 1.00 0.00 C ATOM 364 CE1 PHE A 29 -11.494 -4.461 -7.319 1.00 0.00 C ATOM 365 CE2 PHE A 29 -13.719 -3.614 -7.544 1.00 0.00 C ATOM 366 CZ PHE A 29 -12.751 -4.537 -7.887 1.00 0.00 C ATOM 0 H PHE A 29 -11.540 0.218 -7.681 1.00 0.00 H new ATOM 0 HA PHE A 29 -10.928 0.495 -4.913 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -11.260 -1.855 -4.261 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -12.786 -1.078 -4.632 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -10.224 -3.401 -5.971 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -14.187 -1.892 -6.374 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -10.736 -5.183 -7.584 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -14.703 -3.674 -7.985 1.00 0.00 H new ATOM 0 HZ PHE A 29 -12.976 -5.318 -8.599 1.00 0.00 H new ATOM 376 N VAL A 30 -8.809 -0.947 -5.322 1.00 0.00 N ATOM 377 CA VAL A 30 -7.476 -1.395 -5.707 1.00 0.00 C ATOM 378 C VAL A 30 -7.333 -2.903 -5.536 1.00 0.00 C ATOM 379 O VAL A 30 -7.153 -3.400 -4.424 1.00 0.00 O ATOM 380 CB VAL A 30 -6.386 -0.690 -4.878 1.00 0.00 C ATOM 381 CG1 VAL A 30 -5.007 -1.199 -5.267 1.00 0.00 C ATOM 382 CG2 VAL A 30 -6.476 0.818 -5.054 1.00 0.00 C ATOM 0 H VAL A 30 -8.940 -0.830 -4.317 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.346 -1.137 -6.758 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.548 -0.920 -3.825 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.250 -0.690 -4.671 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.951 -2.272 -5.085 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.831 -1.000 -6.324 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.699 1.301 -4.461 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.340 1.070 -6.106 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.454 1.165 -4.721 1.00 0.00 H new ATOM 392 N LYS A 31 -7.413 -3.629 -6.647 1.00 0.00 N ATOM 393 CA LYS A 31 -7.291 -5.082 -6.622 1.00 0.00 C ATOM 394 C LYS A 31 -5.833 -5.502 -6.468 1.00 0.00 C ATOM 395 O LYS A 31 -5.026 -5.330 -7.382 1.00 0.00 O ATOM 396 CB LYS A 31 -7.874 -5.684 -7.903 1.00 0.00 C ATOM 397 CG LYS A 31 -8.245 -7.151 -7.770 1.00 0.00 C ATOM 398 CD LYS A 31 -7.087 -8.056 -8.157 1.00 0.00 C ATOM 399 CE LYS A 31 -7.449 -9.525 -7.992 1.00 0.00 C ATOM 400 NZ LYS A 31 -8.020 -10.099 -9.242 1.00 0.00 N ATOM 0 H LYS A 31 -7.562 -3.234 -7.576 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.851 -5.455 -5.764 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.760 -5.118 -8.190 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -7.149 -5.573 -8.710 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.544 -7.360 -6.743 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.105 -7.369 -8.403 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.804 -7.864 -9.192 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -6.219 -7.822 -7.540 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.561 -10.088 -7.706 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -8.169 -9.633 -7.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -8.254 -11.101 -9.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.882 -9.578 -9.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.324 -10.019 -10.010 1.00 0.00 H new ATOM 414 N LEU A 32 -5.502 -6.055 -5.306 1.00 0.00 N ATOM 415 CA LEU A 32 -4.140 -6.502 -5.032 1.00 0.00 C ATOM 416 C LEU A 32 -3.895 -7.889 -5.617 1.00 0.00 C ATOM 417 O LEU A 32 -4.832 -8.580 -6.016 1.00 0.00 O ATOM 418 CB LEU A 32 -3.882 -6.519 -3.525 1.00 0.00 C ATOM 419 CG LEU A 32 -3.658 -5.157 -2.867 1.00 0.00 C ATOM 420 CD1 LEU A 32 -3.567 -5.302 -1.356 1.00 0.00 C ATOM 421 CD2 LEU A 32 -2.402 -4.498 -3.418 1.00 0.00 C ATOM 0 H LEU A 32 -6.157 -6.205 -4.539 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.451 -5.802 -5.504 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.729 -7.001 -3.037 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.008 -7.141 -3.333 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.511 -4.519 -3.099 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.408 -4.322 -0.905 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.494 -5.730 -0.975 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.734 -5.958 -1.103 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.259 -3.530 -2.938 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.540 -5.134 -3.217 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.507 -4.358 -4.494 1.00 0.00 H new ATOM 433 N ARG A 33 -2.629 -8.291 -5.663 1.00 0.00 N ATOM 434 CA ARG A 33 -2.260 -9.596 -6.198 1.00 0.00 C ATOM 435 C ARG A 33 -3.358 -10.622 -5.933 1.00 0.00 C ATOM 436 O ARG A 33 -4.096 -11.005 -6.841 1.00 0.00 O ATOM 437 CB ARG A 33 -0.943 -10.071 -5.580 1.00 0.00 C ATOM 438 CG ARG A 33 0.288 -9.445 -6.215 1.00 0.00 C ATOM 439 CD ARG A 33 1.560 -9.869 -5.498 1.00 0.00 C ATOM 440 NE ARG A 33 2.732 -9.783 -6.366 1.00 0.00 N ATOM 441 CZ ARG A 33 3.969 -9.610 -5.916 1.00 0.00 C ATOM 442 NH1 ARG A 33 4.195 -9.504 -4.613 1.00 0.00 N ATOM 443 NH2 ARG A 33 4.983 -9.542 -6.768 1.00 0.00 N ATOM 0 H ARG A 33 -1.841 -7.731 -5.336 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.132 -9.496 -7.276 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.948 -9.842 -4.514 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.878 -11.155 -5.673 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.346 -9.736 -7.264 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.199 -8.359 -6.190 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.710 -9.238 -4.622 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.450 -10.892 -5.138 1.00 0.00 H new ATOM 0 HE ARG A 33 2.592 -9.860 -7.373 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.418 -9.555 -3.955 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.146 -9.371 -4.270 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.813 -9.623 -7.771 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.933 -9.409 -6.421 1.00 0.00 H new ATOM 457 N ASP A 34 -3.459 -11.063 -4.684 1.00 0.00 N ATOM 458 CA ASP A 34 -4.467 -12.045 -4.299 1.00 0.00 C ATOM 459 C ASP A 34 -5.423 -11.464 -3.262 1.00 0.00 C ATOM 460 O ASP A 34 -6.302 -12.160 -2.755 1.00 0.00 O ATOM 461 CB ASP A 34 -3.798 -13.304 -3.745 1.00 0.00 C ATOM 462 CG ASP A 34 -2.611 -13.744 -4.580 1.00 0.00 C ATOM 463 OD1 ASP A 34 -2.831 -14.337 -5.657 1.00 0.00 O ATOM 464 OD2 ASP A 34 -1.463 -13.496 -4.157 1.00 0.00 O ATOM 0 H ASP A 34 -2.856 -10.756 -3.921 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.040 -12.309 -5.188 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.470 -13.118 -2.722 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -4.529 -14.112 -3.703 1.00 0.00 H new ATOM 469 N ARG A 35 -5.243 -10.184 -2.951 1.00 0.00 N ATOM 470 CA ARG A 35 -6.088 -9.510 -1.972 1.00 0.00 C ATOM 471 C ARG A 35 -6.792 -8.309 -2.597 1.00 0.00 C ATOM 472 O ARG A 35 -6.530 -7.951 -3.746 1.00 0.00 O ATOM 473 CB ARG A 35 -5.255 -9.058 -0.772 1.00 0.00 C ATOM 474 CG ARG A 35 -4.622 -10.207 -0.003 1.00 0.00 C ATOM 475 CD ARG A 35 -5.665 -11.008 0.760 1.00 0.00 C ATOM 476 NE ARG A 35 -6.301 -10.219 1.810 1.00 0.00 N ATOM 477 CZ ARG A 35 -7.214 -10.705 2.644 1.00 0.00 C ATOM 478 NH1 ARG A 35 -7.595 -11.971 2.550 1.00 0.00 N ATOM 479 NH2 ARG A 35 -7.748 -9.923 3.574 1.00 0.00 N ATOM 0 H ARG A 35 -4.520 -9.593 -3.362 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.845 -10.218 -1.634 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.469 -8.387 -1.118 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.889 -8.485 -0.096 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.093 -10.862 -0.695 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.881 -9.815 0.694 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.425 -11.367 0.066 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.195 -11.887 1.201 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.030 -9.241 1.909 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.187 -12.575 1.836 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.296 -12.342 3.192 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.458 -8.948 3.649 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.449 -10.297 4.214 1.00 0.00 H new ATOM 493 N HIS A 36 -7.687 -7.691 -1.834 1.00 0.00 N ATOM 494 CA HIS A 36 -8.429 -6.530 -2.312 1.00 0.00 C ATOM 495 C HIS A 36 -8.458 -5.430 -1.255 1.00 0.00 C ATOM 496 O HIS A 36 -8.391 -5.705 -0.057 1.00 0.00 O ATOM 497 CB HIS A 36 -9.856 -6.929 -2.688 1.00 0.00 C ATOM 498 CG HIS A 36 -9.924 -7.942 -3.790 1.00 0.00 C ATOM 499 ND1 HIS A 36 -9.755 -9.294 -3.580 1.00 0.00 N ATOM 500 CD2 HIS A 36 -10.146 -7.793 -5.117 1.00 0.00 C ATOM 501 CE1 HIS A 36 -9.868 -9.933 -4.731 1.00 0.00 C ATOM 502 NE2 HIS A 36 -10.106 -9.045 -5.679 1.00 0.00 N ATOM 0 H HIS A 36 -7.916 -7.975 -0.881 1.00 0.00 H new ATOM 0 HA HIS A 36 -7.922 -6.146 -3.197 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -10.357 -7.329 -1.806 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -10.406 -6.038 -2.990 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -10.322 -6.863 -5.637 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -9.781 -11.000 -4.872 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -10.239 -9.255 -6.668 1.00 0.00 H new ATOM 511 N ARG A 37 -8.557 -4.184 -1.707 1.00 0.00 N ATOM 512 CA ARG A 37 -8.593 -3.043 -0.800 1.00 0.00 C ATOM 513 C ARG A 37 -9.271 -1.846 -1.459 1.00 0.00 C ATOM 514 O ARG A 37 -9.536 -1.853 -2.662 1.00 0.00 O ATOM 515 CB ARG A 37 -7.175 -2.664 -0.367 1.00 0.00 C ATOM 516 CG ARG A 37 -6.768 -3.258 0.971 1.00 0.00 C ATOM 517 CD ARG A 37 -5.833 -2.330 1.731 1.00 0.00 C ATOM 518 NE ARG A 37 -4.437 -2.743 1.612 1.00 0.00 N ATOM 519 CZ ARG A 37 -3.706 -2.553 0.519 1.00 0.00 C ATOM 520 NH1 ARG A 37 -4.235 -1.961 -0.542 1.00 0.00 N ATOM 521 NH2 ARG A 37 -2.442 -2.957 0.487 1.00 0.00 N ATOM 0 H ARG A 37 -8.614 -3.939 -2.696 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.171 -3.328 0.079 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -6.471 -2.994 -1.131 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.099 -1.578 -0.311 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.658 -3.451 1.571 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -6.278 -4.218 0.810 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -5.944 -1.314 1.353 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.117 -2.311 2.783 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.000 -3.202 2.411 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -5.206 -1.650 -0.521 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -3.671 -1.817 -1.380 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.032 -3.413 1.302 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -1.881 -2.811 -0.352 1.00 0.00 H new ATOM 535 N HIS A 38 -9.551 -0.818 -0.663 1.00 0.00 N ATOM 536 CA HIS A 38 -10.199 0.386 -1.169 1.00 0.00 C ATOM 537 C HIS A 38 -9.172 1.352 -1.753 1.00 0.00 C ATOM 538 O HIS A 38 -7.970 1.237 -1.513 1.00 0.00 O ATOM 539 CB HIS A 38 -10.986 1.074 -0.054 1.00 0.00 C ATOM 540 CG HIS A 38 -12.355 0.503 0.153 1.00 0.00 C ATOM 541 ND1 HIS A 38 -12.685 -0.290 1.232 1.00 0.00 N ATOM 542 CD2 HIS A 38 -13.483 0.616 -0.587 1.00 0.00 C ATOM 543 CE1 HIS A 38 -13.955 -0.642 1.145 1.00 0.00 C ATOM 544 NE2 HIS A 38 -14.463 -0.104 0.050 1.00 0.00 N ATOM 0 H HIS A 38 -9.339 -0.795 0.334 1.00 0.00 H new ATOM 0 HA HIS A 38 -10.887 0.092 -1.962 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -10.424 0.997 0.877 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -11.075 2.135 -0.285 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -12.048 -0.562 1.980 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -13.592 1.170 -1.508 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -14.488 -1.264 1.849 1.00 0.00 H new ATOM 552 N PRO A 39 -9.654 2.326 -2.539 1.00 0.00 N ATOM 553 CA PRO A 39 -8.795 3.330 -3.173 1.00 0.00 C ATOM 554 C PRO A 39 -8.199 4.305 -2.163 1.00 0.00 C ATOM 555 O PRO A 39 -7.362 5.137 -2.510 1.00 0.00 O ATOM 556 CB PRO A 39 -9.745 4.060 -4.125 1.00 0.00 C ATOM 557 CG PRO A 39 -11.097 3.874 -3.527 1.00 0.00 C ATOM 558 CD PRO A 39 -11.076 2.523 -2.868 1.00 0.00 C ATOM 0 HA PRO A 39 -7.937 2.877 -3.670 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -9.490 5.117 -4.206 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -9.696 3.642 -5.131 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -11.314 4.658 -2.802 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -11.872 3.923 -4.292 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -11.702 2.501 -1.976 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -11.446 1.745 -3.535 1.00 0.00 H new ATOM 566 N GLU A 40 -8.636 4.195 -0.913 1.00 0.00 N ATOM 567 CA GLU A 40 -8.146 5.068 0.147 1.00 0.00 C ATOM 568 C GLU A 40 -7.439 4.262 1.233 1.00 0.00 C ATOM 569 O GLU A 40 -6.513 4.750 1.881 1.00 0.00 O ATOM 570 CB GLU A 40 -9.301 5.864 0.758 1.00 0.00 C ATOM 571 CG GLU A 40 -10.244 6.458 -0.274 1.00 0.00 C ATOM 572 CD GLU A 40 -11.139 7.536 0.305 1.00 0.00 C ATOM 573 OE1 GLU A 40 -11.894 7.235 1.254 1.00 0.00 O ATOM 574 OE2 GLU A 40 -11.085 8.681 -0.190 1.00 0.00 O ATOM 0 H GLU A 40 -9.328 3.510 -0.609 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.429 5.761 -0.292 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -9.868 5.213 1.423 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -8.893 6.668 1.370 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -9.661 6.877 -1.094 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -10.862 5.665 -0.695 1.00 0.00 H new ATOM 581 N CYS A 41 -7.882 3.024 1.425 1.00 0.00 N ATOM 582 CA CYS A 41 -7.294 2.149 2.432 1.00 0.00 C ATOM 583 C CYS A 41 -5.962 1.582 1.949 1.00 0.00 C ATOM 584 O CYS A 41 -5.288 0.849 2.673 1.00 0.00 O ATOM 585 CB CYS A 41 -8.254 1.007 2.769 1.00 0.00 C ATOM 586 SG CYS A 41 -9.894 1.558 3.341 1.00 0.00 S ATOM 0 H CYS A 41 -8.646 2.604 0.896 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.114 2.740 3.330 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.381 0.381 1.886 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.803 0.383 3.540 1.00 0.00 H new ATOM 0 HG CYS A 41 -10.568 0.535 3.777 1.00 0.00 H new ATOM 591 N TYR A 42 -5.589 1.927 0.722 1.00 0.00 N ATOM 592 CA TYR A 42 -4.339 1.451 0.141 1.00 0.00 C ATOM 593 C TYR A 42 -3.144 2.177 0.750 1.00 0.00 C ATOM 594 O TYR A 42 -2.032 2.117 0.225 1.00 0.00 O ATOM 595 CB TYR A 42 -4.350 1.648 -1.376 1.00 0.00 C ATOM 596 CG TYR A 42 -3.035 1.308 -2.040 1.00 0.00 C ATOM 597 CD1 TYR A 42 -2.271 0.233 -1.603 1.00 0.00 C ATOM 598 CD2 TYR A 42 -2.556 2.063 -3.104 1.00 0.00 C ATOM 599 CE1 TYR A 42 -1.068 -0.081 -2.206 1.00 0.00 C ATOM 600 CE2 TYR A 42 -1.355 1.755 -3.714 1.00 0.00 C ATOM 601 CZ TYR A 42 -0.615 0.683 -3.262 1.00 0.00 C ATOM 602 OH TYR A 42 0.582 0.374 -3.866 1.00 0.00 O ATOM 0 H TYR A 42 -6.134 2.534 0.110 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.247 0.388 0.362 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.136 1.030 -1.809 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.602 2.685 -1.598 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -2.624 -0.368 -0.778 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -3.132 2.904 -3.460 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -0.486 -0.919 -1.853 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -0.998 2.351 -4.541 1.00 0.00 H new ATOM 0 HH TYR A 42 0.668 -0.599 -3.943 1.00 0.00 H new ATOM 612 N VAL A 43 -3.381 2.863 1.864 1.00 0.00 N ATOM 613 CA VAL A 43 -2.325 3.599 2.548 1.00 0.00 C ATOM 614 C VAL A 43 -1.443 2.663 3.365 1.00 0.00 C ATOM 615 O VAL A 43 -1.878 1.590 3.785 1.00 0.00 O ATOM 616 CB VAL A 43 -2.907 4.680 3.478 1.00 0.00 C ATOM 617 CG1 VAL A 43 -3.728 5.684 2.683 1.00 0.00 C ATOM 618 CG2 VAL A 43 -3.747 4.043 4.575 1.00 0.00 C ATOM 0 H VAL A 43 -4.295 2.924 2.312 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.723 4.079 1.777 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.080 5.213 3.947 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.131 6.440 3.357 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -3.094 6.164 1.938 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.549 5.169 2.184 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.150 4.821 5.223 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.568 3.483 4.126 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.126 3.367 5.163 1.00 0.00 H new ATOM 628 N CYS A 44 -0.199 3.076 3.588 1.00 0.00 N ATOM 629 CA CYS A 44 0.747 2.274 4.356 1.00 0.00 C ATOM 630 C CYS A 44 0.150 1.866 5.699 1.00 0.00 C ATOM 631 O CYS A 44 -0.817 2.466 6.171 1.00 0.00 O ATOM 632 CB CYS A 44 2.045 3.054 4.578 1.00 0.00 C ATOM 633 SG CYS A 44 3.262 2.189 5.622 1.00 0.00 S ATOM 0 H CYS A 44 0.177 3.961 3.248 1.00 0.00 H new ATOM 0 HA CYS A 44 0.966 1.371 3.787 1.00 0.00 H new ATOM 0 HB2 CYS A 44 2.499 3.267 3.610 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.806 4.014 5.036 1.00 0.00 H new ATOM 0 HG CYS A 44 4.456 2.620 5.344 1.00 0.00 H new ATOM 638 N THR A 45 0.732 0.840 6.312 1.00 0.00 N ATOM 639 CA THR A 45 0.258 0.350 7.600 1.00 0.00 C ATOM 640 C THR A 45 0.969 1.053 8.751 1.00 0.00 C ATOM 641 O THR A 45 0.357 1.369 9.771 1.00 0.00 O ATOM 642 CB THR A 45 0.466 -1.170 7.735 1.00 0.00 C ATOM 643 OG1 THR A 45 -0.227 -1.854 6.685 1.00 0.00 O ATOM 644 CG2 THR A 45 -0.029 -1.667 9.084 1.00 0.00 C ATOM 0 H THR A 45 1.533 0.332 5.937 1.00 0.00 H new ATOM 0 HA THR A 45 -0.809 0.568 7.647 1.00 0.00 H new ATOM 0 HB THR A 45 1.534 -1.376 7.660 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.151 -2.752 6.574 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.129 -2.743 9.155 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.521 -1.166 9.881 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.092 -1.449 9.184 1.00 0.00 H new ATOM 652 N ASP A 46 2.264 1.294 8.581 1.00 0.00 N ATOM 653 CA ASP A 46 3.059 1.961 9.605 1.00 0.00 C ATOM 654 C ASP A 46 2.587 3.398 9.809 1.00 0.00 C ATOM 655 O ASP A 46 2.044 3.741 10.860 1.00 0.00 O ATOM 656 CB ASP A 46 4.540 1.947 9.222 1.00 0.00 C ATOM 657 CG ASP A 46 5.448 2.181 10.413 1.00 0.00 C ATOM 658 OD1 ASP A 46 5.766 1.201 11.118 1.00 0.00 O ATOM 659 OD2 ASP A 46 5.840 3.345 10.641 1.00 0.00 O ATOM 0 H ASP A 46 2.786 1.037 7.743 1.00 0.00 H new ATOM 0 HA ASP A 46 2.929 1.418 10.541 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.785 0.988 8.765 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.725 2.715 8.471 1.00 0.00 H new ATOM 664 N CYS A 47 2.799 4.234 8.798 1.00 0.00 N ATOM 665 CA CYS A 47 2.397 5.633 8.866 1.00 0.00 C ATOM 666 C CYS A 47 0.977 5.818 8.341 1.00 0.00 C ATOM 667 O CYS A 47 0.090 6.269 9.064 1.00 0.00 O ATOM 668 CB CYS A 47 3.367 6.503 8.063 1.00 0.00 C ATOM 669 SG CYS A 47 3.913 5.755 6.495 1.00 0.00 S ATOM 0 H CYS A 47 3.247 3.966 7.922 1.00 0.00 H new ATOM 0 HA CYS A 47 2.421 5.942 9.911 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.889 7.459 7.850 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.243 6.714 8.677 1.00 0.00 H new ATOM 0 HG CYS A 47 3.010 5.954 5.581 1.00 0.00 H new ATOM 674 N GLY A 48 0.769 5.465 7.076 1.00 0.00 N ATOM 675 CA GLY A 48 -0.545 5.598 6.475 1.00 0.00 C ATOM 676 C GLY A 48 -0.588 6.673 5.406 1.00 0.00 C ATOM 677 O GLY A 48 -1.379 7.613 5.490 1.00 0.00 O ATOM 0 H GLY A 48 1.487 5.089 6.457 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.840 4.644 6.038 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.274 5.832 7.251 1.00 0.00 H new ATOM 681 N THR A 49 0.267 6.536 4.397 1.00 0.00 N ATOM 682 CA THR A 49 0.327 7.504 3.309 1.00 0.00 C ATOM 683 C THR A 49 -0.122 6.879 1.993 1.00 0.00 C ATOM 684 O THR A 49 0.027 5.676 1.783 1.00 0.00 O ATOM 685 CB THR A 49 1.749 8.070 3.137 1.00 0.00 C ATOM 686 OG1 THR A 49 1.719 9.221 2.286 1.00 0.00 O ATOM 687 CG2 THR A 49 2.681 7.022 2.549 1.00 0.00 C ATOM 0 H THR A 49 0.928 5.764 4.311 1.00 0.00 H new ATOM 0 HA THR A 49 -0.349 8.317 3.572 1.00 0.00 H new ATOM 0 HB THR A 49 2.124 8.356 4.120 1.00 0.00 H new ATOM 0 HG1 THR A 49 2.627 9.576 2.183 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.679 7.445 2.437 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.725 6.160 3.214 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.308 6.709 1.574 1.00 0.00 H new ATOM 695 N ASN A 50 -0.671 7.705 1.108 1.00 0.00 N ATOM 696 CA ASN A 50 -1.141 7.233 -0.189 1.00 0.00 C ATOM 697 C ASN A 50 -0.014 6.553 -0.962 1.00 0.00 C ATOM 698 O ASN A 50 0.914 7.211 -1.434 1.00 0.00 O ATOM 699 CB ASN A 50 -1.704 8.397 -1.006 1.00 0.00 C ATOM 700 CG ASN A 50 -3.151 8.697 -0.665 1.00 0.00 C ATOM 701 OD1 ASN A 50 -3.465 9.756 -0.122 1.00 0.00 O ATOM 702 ND2 ASN A 50 -4.039 7.763 -0.983 1.00 0.00 N ATOM 0 H ASN A 50 -0.801 8.704 1.266 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.932 6.503 -0.017 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.100 9.287 -0.829 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -1.625 8.164 -2.068 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -5.028 7.908 -0.778 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -3.733 6.900 -1.432 1.00 0.00 H new ATOM 709 N LEU A 51 -0.102 5.234 -1.087 1.00 0.00 N ATOM 710 CA LEU A 51 0.909 4.464 -1.803 1.00 0.00 C ATOM 711 C LEU A 51 0.559 4.347 -3.283 1.00 0.00 C ATOM 712 O LEU A 51 1.103 3.505 -3.997 1.00 0.00 O ATOM 713 CB LEU A 51 1.047 3.070 -1.188 1.00 0.00 C ATOM 714 CG LEU A 51 1.255 3.021 0.326 1.00 0.00 C ATOM 715 CD1 LEU A 51 1.113 1.596 0.839 1.00 0.00 C ATOM 716 CD2 LEU A 51 2.617 3.590 0.696 1.00 0.00 C ATOM 0 H LEU A 51 -0.863 4.675 -0.702 1.00 0.00 H new ATOM 0 HA LEU A 51 1.860 4.989 -1.715 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.151 2.498 -1.430 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.886 2.565 -1.666 1.00 0.00 H new ATOM 0 HG LEU A 51 0.487 3.633 0.799 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.264 1.581 1.918 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.115 1.224 0.607 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.858 0.961 0.359 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.748 3.547 1.777 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.399 3.005 0.212 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.681 4.626 0.364 1.00 0.00 H new ATOM 728 N LYS A 52 -0.353 5.200 -3.738 1.00 0.00 N ATOM 729 CA LYS A 52 -0.774 5.196 -5.134 1.00 0.00 C ATOM 730 C LYS A 52 0.412 5.438 -6.062 1.00 0.00 C ATOM 731 O LYS A 52 0.720 4.610 -6.918 1.00 0.00 O ATOM 732 CB LYS A 52 -1.844 6.265 -5.368 1.00 0.00 C ATOM 733 CG LYS A 52 -2.346 6.321 -6.800 1.00 0.00 C ATOM 734 CD LYS A 52 -1.539 7.300 -7.636 1.00 0.00 C ATOM 735 CE LYS A 52 -1.972 8.737 -7.384 1.00 0.00 C ATOM 736 NZ LYS A 52 -3.331 9.010 -7.928 1.00 0.00 N ATOM 0 H LYS A 52 -0.814 5.903 -3.160 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.193 4.215 -5.358 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.687 6.075 -4.704 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.438 7.239 -5.096 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.289 5.328 -7.245 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.396 6.614 -6.807 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.480 7.192 -7.403 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.659 7.063 -8.693 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -1.963 8.936 -6.312 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -1.254 9.418 -7.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -3.464 10.036 -8.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -3.432 8.552 -8.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -4.048 8.633 -7.276 1.00 0.00 H new ATOM 750 N GLN A 53 1.074 6.577 -5.883 1.00 0.00 N ATOM 751 CA GLN A 53 2.227 6.926 -6.705 1.00 0.00 C ATOM 752 C GLN A 53 3.478 6.197 -6.224 1.00 0.00 C ATOM 753 O GLN A 53 4.038 5.365 -6.938 1.00 0.00 O ATOM 754 CB GLN A 53 2.461 8.437 -6.677 1.00 0.00 C ATOM 755 CG GLN A 53 1.641 9.198 -7.708 1.00 0.00 C ATOM 756 CD GLN A 53 1.579 10.685 -7.421 1.00 0.00 C ATOM 757 OE1 GLN A 53 1.820 11.123 -6.295 1.00 0.00 O ATOM 758 NE2 GLN A 53 1.255 11.472 -8.440 1.00 0.00 N ATOM 0 H GLN A 53 0.832 7.273 -5.177 1.00 0.00 H new ATOM 0 HA GLN A 53 2.019 6.617 -7.729 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.222 8.815 -5.683 1.00 0.00 H new ATOM 0 HB3 GLN A 53 3.519 8.636 -6.847 1.00 0.00 H new ATOM 0 HG2 GLN A 53 2.071 9.040 -8.697 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.629 8.794 -7.732 1.00 0.00 H new ATOM 0 HE21 GLN A 53 1.063 11.067 -9.356 1.00 0.00 H new ATOM 0 HE22 GLN A 53 1.198 12.482 -8.307 1.00 0.00 H new ATOM 767 N LYS A 54 3.912 6.516 -5.010 1.00 0.00 N ATOM 768 CA LYS A 54 5.097 5.892 -4.432 1.00 0.00 C ATOM 769 C LYS A 54 5.081 4.383 -4.655 1.00 0.00 C ATOM 770 O LYS A 54 5.989 3.827 -5.271 1.00 0.00 O ATOM 771 CB LYS A 54 5.180 6.196 -2.934 1.00 0.00 C ATOM 772 CG LYS A 54 5.286 7.678 -2.620 1.00 0.00 C ATOM 773 CD LYS A 54 5.257 7.933 -1.122 1.00 0.00 C ATOM 774 CE LYS A 54 4.730 9.324 -0.804 1.00 0.00 C ATOM 775 NZ LYS A 54 5.737 10.380 -1.098 1.00 0.00 N ATOM 0 H LYS A 54 3.461 7.203 -4.406 1.00 0.00 H new ATOM 0 HA LYS A 54 5.974 6.306 -4.930 1.00 0.00 H new ATOM 0 HB2 LYS A 54 4.297 5.791 -2.440 1.00 0.00 H new ATOM 0 HB3 LYS A 54 6.044 5.681 -2.515 1.00 0.00 H new ATOM 0 HG2 LYS A 54 6.210 8.075 -3.040 1.00 0.00 H new ATOM 0 HG3 LYS A 54 4.464 8.212 -3.097 1.00 0.00 H new ATOM 0 HD2 LYS A 54 4.630 7.185 -0.637 1.00 0.00 H new ATOM 0 HD3 LYS A 54 6.261 7.821 -0.713 1.00 0.00 H new ATOM 0 HE2 LYS A 54 3.827 9.512 -1.385 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.448 9.374 0.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 5.339 11.313 -0.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 6.589 10.216 -0.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 5.987 10.350 -2.107 1.00 0.00 H new ATOM 789 N GLY A 55 4.041 3.726 -4.151 1.00 0.00 N ATOM 790 CA GLY A 55 3.925 2.288 -4.307 1.00 0.00 C ATOM 791 C GLY A 55 3.894 1.561 -2.977 1.00 0.00 C ATOM 792 O GLY A 55 4.123 2.162 -1.927 1.00 0.00 O ATOM 0 H GLY A 55 3.276 4.164 -3.637 1.00 0.00 H new ATOM 0 HA2 GLY A 55 3.017 2.058 -4.864 1.00 0.00 H new ATOM 0 HA3 GLY A 55 4.764 1.921 -4.899 1.00 0.00 H new ATOM 796 N HIS A 56 3.607 0.263 -3.020 1.00 0.00 N ATOM 797 CA HIS A 56 3.545 -0.546 -1.809 1.00 0.00 C ATOM 798 C HIS A 56 4.401 -1.802 -1.949 1.00 0.00 C ATOM 799 O HIS A 56 4.674 -2.258 -3.060 1.00 0.00 O ATOM 800 CB HIS A 56 2.098 -0.934 -1.502 1.00 0.00 C ATOM 801 CG HIS A 56 1.676 -2.224 -2.135 1.00 0.00 C ATOM 802 ND1 HIS A 56 1.113 -2.297 -3.392 1.00 0.00 N ATOM 803 CD2 HIS A 56 1.740 -3.497 -1.678 1.00 0.00 C ATOM 804 CE1 HIS A 56 0.847 -3.559 -3.680 1.00 0.00 C ATOM 805 NE2 HIS A 56 1.219 -4.307 -2.657 1.00 0.00 N ATOM 0 H HIS A 56 3.414 -0.250 -3.880 1.00 0.00 H new ATOM 0 HA HIS A 56 3.937 0.050 -0.985 1.00 0.00 H new ATOM 0 HB2 HIS A 56 1.973 -1.011 -0.422 1.00 0.00 H new ATOM 0 HB3 HIS A 56 1.437 -0.138 -1.844 1.00 0.00 H new ATOM 0 HD2 HIS A 56 2.128 -3.816 -0.722 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.401 -3.918 -4.596 1.00 0.00 H new ATOM 0 HE2 HIS A 56 1.133 -5.322 -2.603 1.00 0.00 H new ATOM 814 N PHE A 57 4.822 -2.355 -0.817 1.00 0.00 N ATOM 815 CA PHE A 57 5.649 -3.556 -0.814 1.00 0.00 C ATOM 816 C PHE A 57 4.970 -4.682 -0.040 1.00 0.00 C ATOM 817 O PHE A 57 3.989 -4.458 0.671 1.00 0.00 O ATOM 818 CB PHE A 57 7.019 -3.257 -0.203 1.00 0.00 C ATOM 819 CG PHE A 57 7.976 -2.612 -1.165 1.00 0.00 C ATOM 820 CD1 PHE A 57 7.710 -1.360 -1.694 1.00 0.00 C ATOM 821 CD2 PHE A 57 9.143 -3.259 -1.540 1.00 0.00 C ATOM 822 CE1 PHE A 57 8.589 -0.765 -2.579 1.00 0.00 C ATOM 823 CE2 PHE A 57 10.026 -2.669 -2.425 1.00 0.00 C ATOM 824 CZ PHE A 57 9.749 -1.420 -2.944 1.00 0.00 C ATOM 0 H PHE A 57 4.604 -1.991 0.111 1.00 0.00 H new ATOM 0 HA PHE A 57 5.782 -3.877 -1.847 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.888 -2.604 0.660 1.00 0.00 H new ATOM 0 HB3 PHE A 57 7.455 -4.186 0.163 1.00 0.00 H new ATOM 0 HD1 PHE A 57 6.805 -0.843 -1.412 1.00 0.00 H new ATOM 0 HD2 PHE A 57 9.365 -4.236 -1.136 1.00 0.00 H new ATOM 0 HE1 PHE A 57 8.369 0.211 -2.985 1.00 0.00 H new ATOM 0 HE2 PHE A 57 10.931 -3.184 -2.710 1.00 0.00 H new ATOM 0 HZ PHE A 57 10.438 -0.956 -3.634 1.00 0.00 H new ATOM 834 N PHE A 58 5.497 -5.893 -0.184 1.00 0.00 N ATOM 835 CA PHE A 58 4.942 -7.055 0.500 1.00 0.00 C ATOM 836 C PHE A 58 5.915 -7.586 1.548 1.00 0.00 C ATOM 837 O PHE A 58 6.970 -8.127 1.215 1.00 0.00 O ATOM 838 CB PHE A 58 4.611 -8.157 -0.509 1.00 0.00 C ATOM 839 CG PHE A 58 3.224 -8.053 -1.077 1.00 0.00 C ATOM 840 CD1 PHE A 58 2.116 -8.298 -0.282 1.00 0.00 C ATOM 841 CD2 PHE A 58 3.029 -7.711 -2.405 1.00 0.00 C ATOM 842 CE1 PHE A 58 0.838 -8.203 -0.802 1.00 0.00 C ATOM 843 CE2 PHE A 58 1.754 -7.614 -2.930 1.00 0.00 C ATOM 844 CZ PHE A 58 0.657 -7.862 -2.128 1.00 0.00 C ATOM 0 H PHE A 58 6.308 -6.095 -0.768 1.00 0.00 H new ATOM 0 HA PHE A 58 4.026 -6.745 1.004 1.00 0.00 H new ATOM 0 HB2 PHE A 58 5.333 -8.120 -1.325 1.00 0.00 H new ATOM 0 HB3 PHE A 58 4.725 -9.127 -0.026 1.00 0.00 H new ATOM 0 HD1 PHE A 58 2.252 -8.566 0.755 1.00 0.00 H new ATOM 0 HD2 PHE A 58 3.883 -7.518 -3.037 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.018 -8.395 -0.172 1.00 0.00 H new ATOM 0 HE2 PHE A 58 1.616 -7.344 -3.967 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.340 -7.789 -2.537 1.00 0.00 H new ATOM 854 N VAL A 59 5.553 -7.426 2.817 1.00 0.00 N ATOM 855 CA VAL A 59 6.393 -7.889 3.916 1.00 0.00 C ATOM 856 C VAL A 59 5.552 -8.500 5.031 1.00 0.00 C ATOM 857 O VAL A 59 4.696 -7.833 5.611 1.00 0.00 O ATOM 858 CB VAL A 59 7.240 -6.741 4.497 1.00 0.00 C ATOM 859 CG1 VAL A 59 8.107 -7.243 5.641 1.00 0.00 C ATOM 860 CG2 VAL A 59 8.094 -6.107 3.409 1.00 0.00 C ATOM 0 H VAL A 59 4.684 -6.979 3.110 1.00 0.00 H new ATOM 0 HA VAL A 59 7.058 -8.650 3.507 1.00 0.00 H new ATOM 0 HB VAL A 59 6.567 -5.979 4.890 1.00 0.00 H new ATOM 0 HG11 VAL A 59 8.698 -6.418 6.039 1.00 0.00 H new ATOM 0 HG12 VAL A 59 7.471 -7.647 6.429 1.00 0.00 H new ATOM 0 HG13 VAL A 59 8.774 -8.024 5.276 1.00 0.00 H new ATOM 0 HG21 VAL A 59 8.686 -5.298 3.836 1.00 0.00 H new ATOM 0 HG22 VAL A 59 8.760 -6.859 2.985 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.449 -5.710 2.625 1.00 0.00 H new ATOM 870 N GLU A 60 5.802 -9.772 5.325 1.00 0.00 N ATOM 871 CA GLU A 60 5.067 -10.473 6.371 1.00 0.00 C ATOM 872 C GLU A 60 3.565 -10.416 6.111 1.00 0.00 C ATOM 873 O GLU A 60 2.775 -10.174 7.024 1.00 0.00 O ATOM 874 CB GLU A 60 5.383 -9.867 7.740 1.00 0.00 C ATOM 875 CG GLU A 60 6.846 -9.981 8.134 1.00 0.00 C ATOM 876 CD GLU A 60 7.176 -9.193 9.387 1.00 0.00 C ATOM 877 OE1 GLU A 60 7.136 -7.946 9.331 1.00 0.00 O ATOM 878 OE2 GLU A 60 7.474 -9.823 10.423 1.00 0.00 O ATOM 0 H GLU A 60 6.508 -10.338 4.854 1.00 0.00 H new ATOM 0 HA GLU A 60 5.380 -11.517 6.363 1.00 0.00 H new ATOM 0 HB2 GLU A 60 5.097 -8.815 7.737 1.00 0.00 H new ATOM 0 HB3 GLU A 60 4.772 -10.361 8.496 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.095 -11.030 8.293 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.468 -9.627 7.312 1.00 0.00 H new ATOM 885 N ASP A 61 3.178 -10.639 4.860 1.00 0.00 N ATOM 886 CA ASP A 61 1.770 -10.614 4.479 1.00 0.00 C ATOM 887 C ASP A 61 1.149 -9.254 4.783 1.00 0.00 C ATOM 888 O ASP A 61 -0.036 -9.160 5.102 1.00 0.00 O ATOM 889 CB ASP A 61 1.002 -11.714 5.212 1.00 0.00 C ATOM 890 CG ASP A 61 -0.369 -11.960 4.613 1.00 0.00 C ATOM 891 OD1 ASP A 61 -0.551 -11.678 3.411 1.00 0.00 O ATOM 892 OD2 ASP A 61 -1.262 -12.434 5.348 1.00 0.00 O ATOM 0 H ASP A 61 3.819 -10.839 4.092 1.00 0.00 H new ATOM 0 HA ASP A 61 1.706 -10.791 3.405 1.00 0.00 H new ATOM 0 HB2 ASP A 61 1.579 -12.638 5.182 1.00 0.00 H new ATOM 0 HB3 ASP A 61 0.893 -11.440 6.261 1.00 0.00 H new ATOM 897 N GLN A 62 1.958 -8.204 4.682 1.00 0.00 N ATOM 898 CA GLN A 62 1.488 -6.850 4.948 1.00 0.00 C ATOM 899 C GLN A 62 1.932 -5.893 3.846 1.00 0.00 C ATOM 900 O GLN A 62 2.657 -6.280 2.930 1.00 0.00 O ATOM 901 CB GLN A 62 2.007 -6.363 6.302 1.00 0.00 C ATOM 902 CG GLN A 62 1.215 -6.898 7.485 1.00 0.00 C ATOM 903 CD GLN A 62 -0.147 -6.245 7.618 1.00 0.00 C ATOM 904 OE1 GLN A 62 -1.179 -6.903 7.480 1.00 0.00 O ATOM 905 NE2 GLN A 62 -0.157 -4.945 7.888 1.00 0.00 N ATOM 0 H GLN A 62 2.941 -8.265 4.418 1.00 0.00 H new ATOM 0 HA GLN A 62 0.398 -6.869 4.970 1.00 0.00 H new ATOM 0 HB2 GLN A 62 3.050 -6.659 6.410 1.00 0.00 H new ATOM 0 HB3 GLN A 62 1.982 -5.273 6.321 1.00 0.00 H new ATOM 0 HG2 GLN A 62 1.088 -7.975 7.375 1.00 0.00 H new ATOM 0 HG3 GLN A 62 1.783 -6.735 8.401 1.00 0.00 H new ATOM 0 HE21 GLN A 62 0.722 -4.439 7.994 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -1.044 -4.452 7.989 1.00 0.00 H new ATOM 914 N ILE A 63 1.491 -4.643 3.942 1.00 0.00 N ATOM 915 CA ILE A 63 1.844 -3.631 2.954 1.00 0.00 C ATOM 916 C ILE A 63 2.497 -2.422 3.614 1.00 0.00 C ATOM 917 O ILE A 63 2.079 -1.987 4.688 1.00 0.00 O ATOM 918 CB ILE A 63 0.610 -3.165 2.159 1.00 0.00 C ATOM 919 CG1 ILE A 63 -0.467 -2.640 3.111 1.00 0.00 C ATOM 920 CG2 ILE A 63 0.065 -4.304 1.311 1.00 0.00 C ATOM 921 CD1 ILE A 63 -1.342 -1.568 2.499 1.00 0.00 C ATOM 0 H ILE A 63 0.889 -4.307 4.694 1.00 0.00 H new ATOM 0 HA ILE A 63 2.553 -4.094 2.268 1.00 0.00 H new ATOM 0 HB ILE A 63 0.909 -2.354 1.494 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.095 -3.472 3.431 1.00 0.00 H new ATOM 0 HG13 ILE A 63 0.012 -2.240 4.005 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -0.807 -3.959 0.755 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.832 -4.637 0.612 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.222 -5.134 1.957 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -2.083 -1.242 3.229 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.725 -0.719 2.204 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.849 -1.969 1.622 1.00 0.00 H new ATOM 933 N TYR A 64 3.522 -1.881 2.965 1.00 0.00 N ATOM 934 CA TYR A 64 4.233 -0.721 3.490 1.00 0.00 C ATOM 935 C TYR A 64 4.777 0.143 2.356 1.00 0.00 C ATOM 936 O TYR A 64 4.904 -0.312 1.219 1.00 0.00 O ATOM 937 CB TYR A 64 5.377 -1.167 4.401 1.00 0.00 C ATOM 938 CG TYR A 64 4.938 -2.083 5.521 1.00 0.00 C ATOM 939 CD1 TYR A 64 4.380 -1.570 6.685 1.00 0.00 C ATOM 940 CD2 TYR A 64 5.082 -3.461 5.415 1.00 0.00 C ATOM 941 CE1 TYR A 64 3.978 -2.403 7.712 1.00 0.00 C ATOM 942 CE2 TYR A 64 4.682 -4.301 6.436 1.00 0.00 C ATOM 943 CZ TYR A 64 4.130 -3.768 7.582 1.00 0.00 C ATOM 944 OH TYR A 64 3.731 -4.601 8.601 1.00 0.00 O ATOM 0 H TYR A 64 3.879 -2.227 2.074 1.00 0.00 H new ATOM 0 HA TYR A 64 3.528 -0.126 4.070 1.00 0.00 H new ATOM 0 HB2 TYR A 64 6.131 -1.677 3.801 1.00 0.00 H new ATOM 0 HB3 TYR A 64 5.854 -0.285 4.830 1.00 0.00 H new ATOM 0 HD1 TYR A 64 4.258 -0.502 6.789 1.00 0.00 H new ATOM 0 HD2 TYR A 64 5.514 -3.882 4.519 1.00 0.00 H new ATOM 0 HE1 TYR A 64 3.547 -1.988 8.611 1.00 0.00 H new ATOM 0 HE2 TYR A 64 4.801 -5.370 6.337 1.00 0.00 H new ATOM 0 HH TYR A 64 3.906 -5.532 8.350 1.00 0.00 H new ATOM 954 N CYS A 65 5.098 1.392 2.675 1.00 0.00 N ATOM 955 CA CYS A 65 5.629 2.322 1.685 1.00 0.00 C ATOM 956 C CYS A 65 7.091 2.011 1.376 1.00 0.00 C ATOM 957 O CYS A 65 7.861 1.653 2.267 1.00 0.00 O ATOM 958 CB CYS A 65 5.498 3.762 2.186 1.00 0.00 C ATOM 959 SG CYS A 65 6.166 4.031 3.859 1.00 0.00 S ATOM 0 H CYS A 65 5.000 1.784 3.612 1.00 0.00 H new ATOM 0 HA CYS A 65 5.050 2.208 0.769 1.00 0.00 H new ATOM 0 HB2 CYS A 65 6.012 4.426 1.490 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.445 4.044 2.177 1.00 0.00 H new ATOM 0 HG CYS A 65 5.278 4.638 4.589 1.00 0.00 H new ATOM 964 N GLU A 66 7.464 2.150 0.108 1.00 0.00 N ATOM 965 CA GLU A 66 8.832 1.883 -0.319 1.00 0.00 C ATOM 966 C GLU A 66 9.828 2.274 0.770 1.00 0.00 C ATOM 967 O GLU A 66 10.756 1.525 1.076 1.00 0.00 O ATOM 968 CB GLU A 66 9.146 2.644 -1.608 1.00 0.00 C ATOM 969 CG GLU A 66 10.606 2.567 -2.021 1.00 0.00 C ATOM 970 CD GLU A 66 10.825 2.962 -3.469 1.00 0.00 C ATOM 971 OE1 GLU A 66 10.729 2.079 -4.346 1.00 0.00 O ATOM 972 OE2 GLU A 66 11.092 4.155 -3.723 1.00 0.00 O ATOM 0 H GLU A 66 6.838 2.446 -0.641 1.00 0.00 H new ATOM 0 HA GLU A 66 8.924 0.813 -0.506 1.00 0.00 H new ATOM 0 HB2 GLU A 66 8.528 2.247 -2.414 1.00 0.00 H new ATOM 0 HB3 GLU A 66 8.869 3.690 -1.479 1.00 0.00 H new ATOM 0 HG2 GLU A 66 11.197 3.219 -1.377 1.00 0.00 H new ATOM 0 HG3 GLU A 66 10.970 1.551 -1.866 1.00 0.00 H new ATOM 979 N LYS A 67 9.627 3.451 1.352 1.00 0.00 N ATOM 980 CA LYS A 67 10.505 3.944 2.407 1.00 0.00 C ATOM 981 C LYS A 67 10.559 2.961 3.572 1.00 0.00 C ATOM 982 O LYS A 67 11.619 2.422 3.894 1.00 0.00 O ATOM 983 CB LYS A 67 10.025 5.310 2.901 1.00 0.00 C ATOM 984 CG LYS A 67 10.749 5.796 4.145 1.00 0.00 C ATOM 985 CD LYS A 67 9.875 6.723 4.973 1.00 0.00 C ATOM 986 CE LYS A 67 10.667 7.386 6.089 1.00 0.00 C ATOM 987 NZ LYS A 67 11.581 8.441 5.570 1.00 0.00 N ATOM 0 H LYS A 67 8.863 4.082 1.111 1.00 0.00 H new ATOM 0 HA LYS A 67 11.508 4.046 1.993 1.00 0.00 H new ATOM 0 HB2 LYS A 67 10.157 6.042 2.104 1.00 0.00 H new ATOM 0 HB3 LYS A 67 8.957 5.256 3.110 1.00 0.00 H new ATOM 0 HG2 LYS A 67 11.049 4.940 4.750 1.00 0.00 H new ATOM 0 HG3 LYS A 67 11.662 6.317 3.856 1.00 0.00 H new ATOM 0 HD2 LYS A 67 9.442 7.488 4.329 1.00 0.00 H new ATOM 0 HD3 LYS A 67 9.046 6.158 5.400 1.00 0.00 H new ATOM 0 HE2 LYS A 67 9.979 7.825 6.811 1.00 0.00 H new ATOM 0 HE3 LYS A 67 11.248 6.632 6.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 11.988 8.971 6.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 12.346 7.999 5.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 11.048 9.092 4.958 1.00 0.00 H new ATOM 1001 N HIS A 68 9.410 2.730 4.200 1.00 0.00 N ATOM 1002 CA HIS A 68 9.327 1.809 5.328 1.00 0.00 C ATOM 1003 C HIS A 68 9.730 0.398 4.909 1.00 0.00 C ATOM 1004 O HIS A 68 10.632 -0.200 5.495 1.00 0.00 O ATOM 1005 CB HIS A 68 7.910 1.798 5.901 1.00 0.00 C ATOM 1006 CG HIS A 68 7.676 2.851 6.940 1.00 0.00 C ATOM 1007 ND1 HIS A 68 6.446 3.436 7.155 1.00 0.00 N ATOM 1008 CD2 HIS A 68 8.523 3.422 7.828 1.00 0.00 C ATOM 1009 CE1 HIS A 68 6.547 4.323 8.129 1.00 0.00 C ATOM 1010 NE2 HIS A 68 7.798 4.334 8.555 1.00 0.00 N ATOM 0 H HIS A 68 8.524 3.168 3.947 1.00 0.00 H new ATOM 0 HA HIS A 68 10.019 2.152 6.097 1.00 0.00 H new ATOM 0 HB2 HIS A 68 7.197 1.937 5.088 1.00 0.00 H new ATOM 0 HB3 HIS A 68 7.711 0.819 6.336 1.00 0.00 H new ATOM 0 HD2 HIS A 68 9.574 3.201 7.943 1.00 0.00 H new ATOM 0 HE1 HIS A 68 5.744 4.935 8.512 1.00 0.00 H new ATOM 0 HE2 HIS A 68 8.165 4.924 9.302 1.00 0.00 H new ATOM 1018 N ALA A 69 9.055 -0.127 3.892 1.00 0.00 N ATOM 1019 CA ALA A 69 9.344 -1.466 3.394 1.00 0.00 C ATOM 1020 C ALA A 69 10.835 -1.774 3.480 1.00 0.00 C ATOM 1021 O ALA A 69 11.250 -2.687 4.194 1.00 0.00 O ATOM 1022 CB ALA A 69 8.854 -1.614 1.961 1.00 0.00 C ATOM 0 H ALA A 69 8.304 0.354 3.397 1.00 0.00 H new ATOM 0 HA ALA A 69 8.815 -2.182 4.023 1.00 0.00 H new ATOM 0 HB1 ALA A 69 9.077 -2.619 1.602 1.00 0.00 H new ATOM 0 HB2 ALA A 69 7.778 -1.446 1.925 1.00 0.00 H new ATOM 0 HB3 ALA A 69 9.356 -0.883 1.327 1.00 0.00 H new ATOM 1028 N ARG A 70 11.636 -1.008 2.747 1.00 0.00 N ATOM 1029 CA ARG A 70 13.081 -1.201 2.739 1.00 0.00 C ATOM 1030 C ARG A 70 13.613 -1.381 4.157 1.00 0.00 C ATOM 1031 O ARG A 70 14.344 -2.330 4.440 1.00 0.00 O ATOM 1032 CB ARG A 70 13.772 -0.010 2.071 1.00 0.00 C ATOM 1033 CG ARG A 70 13.466 0.118 0.588 1.00 0.00 C ATOM 1034 CD ARG A 70 13.935 1.455 0.036 1.00 0.00 C ATOM 1035 NE ARG A 70 15.385 1.606 0.126 1.00 0.00 N ATOM 1036 CZ ARG A 70 16.228 1.181 -0.808 1.00 0.00 C ATOM 1037 NH1 ARG A 70 15.767 0.582 -1.898 1.00 0.00 N ATOM 1038 NH2 ARG A 70 17.534 1.355 -0.654 1.00 0.00 N ATOM 0 H ARG A 70 11.309 -0.248 2.151 1.00 0.00 H new ATOM 0 HA ARG A 70 13.299 -2.105 2.170 1.00 0.00 H new ATOM 0 HB2 ARG A 70 13.467 0.906 2.577 1.00 0.00 H new ATOM 0 HB3 ARG A 70 14.850 -0.104 2.204 1.00 0.00 H new ATOM 0 HG2 ARG A 70 13.952 -0.692 0.044 1.00 0.00 H new ATOM 0 HG3 ARG A 70 12.393 0.012 0.426 1.00 0.00 H new ATOM 0 HD2 ARG A 70 13.625 1.546 -1.005 1.00 0.00 H new ATOM 0 HD3 ARG A 70 13.452 2.263 0.585 1.00 0.00 H new ATOM 0 HE ARG A 70 15.771 2.063 0.952 1.00 0.00 H new ATOM 0 HH11 ARG A 70 14.763 0.447 -2.020 1.00 0.00 H new ATOM 0 HH12 ARG A 70 16.416 0.256 -2.614 1.00 0.00 H new ATOM 0 HH21 ARG A 70 17.892 1.816 0.183 1.00 0.00 H new ATOM 0 HH22 ARG A 70 18.180 1.028 -1.372 1.00 0.00 H new ATOM 1052 N GLU A 71 13.242 -0.463 5.044 1.00 0.00 N ATOM 1053 CA GLU A 71 13.684 -0.521 6.433 1.00 0.00 C ATOM 1054 C GLU A 71 13.377 -1.885 7.045 1.00 0.00 C ATOM 1055 O GLU A 71 14.199 -2.455 7.763 1.00 0.00 O ATOM 1056 CB GLU A 71 13.010 0.581 7.252 1.00 0.00 C ATOM 1057 CG GLU A 71 13.322 1.984 6.758 1.00 0.00 C ATOM 1058 CD GLU A 71 12.429 3.036 7.386 1.00 0.00 C ATOM 1059 OE1 GLU A 71 11.916 2.790 8.499 1.00 0.00 O ATOM 1060 OE2 GLU A 71 12.243 4.104 6.767 1.00 0.00 O ATOM 0 H GLU A 71 12.637 0.329 4.826 1.00 0.00 H new ATOM 0 HA GLU A 71 14.763 -0.369 6.451 1.00 0.00 H new ATOM 0 HB2 GLU A 71 11.931 0.429 7.231 1.00 0.00 H new ATOM 0 HB3 GLU A 71 13.324 0.493 8.292 1.00 0.00 H new ATOM 0 HG2 GLU A 71 14.364 2.219 6.977 1.00 0.00 H new ATOM 0 HG3 GLU A 71 13.209 2.017 5.674 1.00 0.00 H new ATOM 1067 N ARG A 72 12.187 -2.402 6.756 1.00 0.00 N ATOM 1068 CA ARG A 72 11.770 -3.698 7.279 1.00 0.00 C ATOM 1069 C ARG A 72 12.674 -4.811 6.758 1.00 0.00 C ATOM 1070 O ARG A 72 13.283 -5.546 7.536 1.00 0.00 O ATOM 1071 CB ARG A 72 10.317 -3.984 6.892 1.00 0.00 C ATOM 1072 CG ARG A 72 9.303 -3.412 7.869 1.00 0.00 C ATOM 1073 CD ARG A 72 7.982 -4.161 7.803 1.00 0.00 C ATOM 1074 NE ARG A 72 7.141 -3.892 8.966 1.00 0.00 N ATOM 1075 CZ ARG A 72 7.330 -4.454 10.155 1.00 0.00 C ATOM 1076 NH1 ARG A 72 8.325 -5.311 10.337 1.00 0.00 N ATOM 1077 NH2 ARG A 72 6.522 -4.158 11.166 1.00 0.00 N ATOM 0 H ARG A 72 11.495 -1.944 6.163 1.00 0.00 H new ATOM 0 HA ARG A 72 11.851 -3.666 8.366 1.00 0.00 H new ATOM 0 HB2 ARG A 72 10.126 -3.573 5.901 1.00 0.00 H new ATOM 0 HB3 ARG A 72 10.174 -5.062 6.823 1.00 0.00 H new ATOM 0 HG2 ARG A 72 9.702 -3.465 8.882 1.00 0.00 H new ATOM 0 HG3 ARG A 72 9.136 -2.358 7.647 1.00 0.00 H new ATOM 0 HD2 ARG A 72 7.449 -3.876 6.896 1.00 0.00 H new ATOM 0 HD3 ARG A 72 8.175 -5.232 7.735 1.00 0.00 H new ATOM 0 HE ARG A 72 6.366 -3.237 8.860 1.00 0.00 H new ATOM 0 HH11 ARG A 72 8.948 -5.541 9.563 1.00 0.00 H new ATOM 0 HH12 ARG A 72 8.467 -5.741 11.251 1.00 0.00 H new ATOM 0 HH21 ARG A 72 5.756 -3.499 11.030 1.00 0.00 H new ATOM 0 HH22 ARG A 72 6.668 -4.590 12.079 1.00 0.00 H new ATOM 1091 N VAL A 73 12.757 -4.930 5.437 1.00 0.00 N ATOM 1092 CA VAL A 73 13.587 -5.953 4.812 1.00 0.00 C ATOM 1093 C VAL A 73 14.939 -6.063 5.507 1.00 0.00 C ATOM 1094 O VAL A 73 15.340 -7.144 5.940 1.00 0.00 O ATOM 1095 CB VAL A 73 13.813 -5.658 3.318 1.00 0.00 C ATOM 1096 CG1 VAL A 73 14.723 -6.707 2.697 1.00 0.00 C ATOM 1097 CG2 VAL A 73 12.483 -5.591 2.582 1.00 0.00 C ATOM 0 H VAL A 73 12.259 -4.330 4.779 1.00 0.00 H new ATOM 0 HA VAL A 73 13.052 -6.898 4.911 1.00 0.00 H new ATOM 0 HB VAL A 73 14.303 -4.688 3.227 1.00 0.00 H new ATOM 0 HG11 VAL A 73 14.871 -6.481 1.641 1.00 0.00 H new ATOM 0 HG12 VAL A 73 15.686 -6.701 3.207 1.00 0.00 H new ATOM 0 HG13 VAL A 73 14.265 -7.691 2.797 1.00 0.00 H new ATOM 0 HG21 VAL A 73 12.661 -5.382 1.527 1.00 0.00 H new ATOM 0 HG22 VAL A 73 11.964 -6.545 2.680 1.00 0.00 H new ATOM 0 HG23 VAL A 73 11.869 -4.799 3.011 1.00 0.00 H new