USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 378 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 18 CYS SG : rot 141:sc= 1.07 USER MOD Set 1.2: A 21 CYS SG : rot -72:sc= -0.347 USER MOD Set 1.3: A 23 CYS SG : rot 180:sc= 0 USER MOD Set 1.4: A 45 HIS : no HE2:sc= -5.8! X(o=-5.8!,f=-5.6) USER MOD Set 1.5: A 48 CYS SG : rot 180:sc= -0.771 USER MOD Set 2.1: A 35 CYS SG : rot -18:sc= -1.51! USER MOD Set 2.2: A 36 HIS : no HE2:sc= -1.36 K(o=-7.6,f=-9.5) USER MOD Set 2.3: A 37 CYS SG : rot -5:sc= 0.379 USER MOD Set 2.4: A 42 HIS : no HD1:sc= -0.751 K(o=-7.6,f=-21!) USER MOD Set 2.5: A 61 CYS SG : rot 111:sc= 1.23 USER MOD Set 2.6: A 64 CYS SG : rot -78:sc= -5.6! USER MOD Single : A 22 HIS : no HD1:sc= -0.324 K(o=-0.32,f=-1.2) USER MOD Single : A 29 SER OG : rot 65:sc= -0.261 USER MOD Single : A 33 THR OG1 : rot 39:sc= 0.5 USER MOD Single : A 46 GLN : amide:sc= -0.707 K(o=-0.71,f=-2.2!) USER MOD Single : A 50 GLN : amide:sc= -0.0721 K(o=-0.072,f=-0.71) USER MOD Single : A 51 GLN : amide:sc= -0.426 X(o=-0.43,f=-0.032) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot -56:sc= 0.722 USER MOD Single : A 56 SER OG : rot 150:sc= 2 USER MOD Single : A 58 THR OG1 : rot -96:sc= 0.0342 USER MOD Single : A 60 CYS SG : rot 180:sc= -0.409 USER MOD Single : A 65 LYS NZ :NH3+ -139:sc= -0.46 (180deg=-3.89!) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 177 N ASP A 16 -9.501 -9.130 -6.314 1.00 0.00 N ATOM 178 CA ASP A 16 -8.436 -8.166 -6.062 1.00 0.00 C ATOM 179 C ASP A 16 -8.914 -6.744 -6.335 1.00 0.00 C ATOM 180 O ASP A 16 -9.284 -6.408 -7.461 1.00 0.00 O ATOM 181 CB ASP A 16 -7.217 -8.483 -6.928 1.00 0.00 C ATOM 182 CG ASP A 16 -6.881 -9.961 -6.937 1.00 0.00 C ATOM 183 OD1 ASP A 16 -6.552 -10.502 -5.860 1.00 0.00 O ATOM 184 OD2 ASP A 16 -6.948 -10.578 -8.021 1.00 0.00 O ATOM 0 HA ASP A 16 -8.154 -8.239 -5.012 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -7.404 -8.150 -7.949 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.358 -7.921 -6.561 1.00 0.00 H new ATOM 189 N ILE A 17 -8.905 -5.913 -5.298 1.00 0.00 N ATOM 190 CA ILE A 17 -9.338 -4.527 -5.427 1.00 0.00 C ATOM 191 C ILE A 17 -8.546 -3.615 -4.497 1.00 0.00 C ATOM 192 O ILE A 17 -7.987 -4.065 -3.496 1.00 0.00 O ATOM 193 CB ILE A 17 -10.840 -4.375 -5.120 1.00 0.00 C ATOM 194 CG1 ILE A 17 -11.182 -5.051 -3.791 1.00 0.00 C ATOM 195 CG2 ILE A 17 -11.673 -4.963 -6.249 1.00 0.00 C ATOM 196 CD1 ILE A 17 -11.078 -4.126 -2.598 1.00 0.00 C ATOM 0 H ILE A 17 -8.603 -6.175 -4.360 1.00 0.00 H new ATOM 0 HA ILE A 17 -9.156 -4.235 -6.461 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.073 -3.314 -5.037 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -12.196 -5.448 -3.845 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -10.514 -5.900 -3.642 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -12.732 -4.848 -6.018 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -11.446 -4.441 -7.179 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -11.439 -6.022 -6.361 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -11.334 -4.673 -1.690 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -10.059 -3.748 -2.518 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -11.766 -3.290 -2.725 1.00 0.00 H new ATOM 208 N CYS A 18 -8.502 -2.330 -4.832 1.00 0.00 N ATOM 209 CA CYS A 18 -7.780 -1.352 -4.027 1.00 0.00 C ATOM 210 C CYS A 18 -7.974 -1.624 -2.538 1.00 0.00 C ATOM 211 O CYS A 18 -8.956 -2.247 -2.133 1.00 0.00 O ATOM 212 CB CYS A 18 -8.250 0.064 -4.364 1.00 0.00 C ATOM 213 SG CYS A 18 -7.142 1.378 -3.761 1.00 0.00 S ATOM 0 H CYS A 18 -8.959 -1.941 -5.657 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.719 -1.440 -4.259 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.349 0.155 -5.446 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.242 0.217 -3.939 1.00 0.00 H new ATOM 0 HG CYS A 18 -7.066 2.324 -4.650 1.00 0.00 H new ATOM 218 N ARG A 19 -7.032 -1.152 -1.729 1.00 0.00 N ATOM 219 CA ARG A 19 -7.098 -1.345 -0.285 1.00 0.00 C ATOM 220 C ARG A 19 -7.285 -0.012 0.433 1.00 0.00 C ATOM 221 O ARG A 19 -7.764 0.032 1.567 1.00 0.00 O ATOM 222 CB ARG A 19 -5.828 -2.034 0.218 1.00 0.00 C ATOM 223 CG ARG A 19 -4.652 -1.089 0.395 1.00 0.00 C ATOM 224 CD ARG A 19 -3.593 -1.682 1.311 1.00 0.00 C ATOM 225 NE ARG A 19 -3.816 -1.324 2.709 1.00 0.00 N ATOM 226 CZ ARG A 19 -2.855 -1.305 3.626 1.00 0.00 C ATOM 227 NH1 ARG A 19 -1.611 -1.623 3.293 1.00 0.00 N ATOM 228 NH2 ARG A 19 -3.136 -0.969 4.878 1.00 0.00 N ATOM 0 H ARG A 19 -6.214 -0.633 -2.048 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.957 -1.979 -0.067 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.041 -2.518 1.171 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.549 -2.820 -0.484 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.211 -0.869 -0.577 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.003 -0.143 0.808 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.593 -2.767 1.210 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.608 -1.333 1.000 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.762 -1.075 2.997 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.391 -1.883 2.331 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.874 -1.608 3.998 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.091 -0.725 5.138 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.397 -0.955 5.581 1.00 0.00 H new ATOM 242 N ILE A 20 -6.903 1.072 -0.233 1.00 0.00 N ATOM 243 CA ILE A 20 -7.028 2.406 0.341 1.00 0.00 C ATOM 244 C ILE A 20 -8.437 2.956 0.149 1.00 0.00 C ATOM 245 O ILE A 20 -8.962 3.664 1.010 1.00 0.00 O ATOM 246 CB ILE A 20 -6.017 3.385 -0.282 1.00 0.00 C ATOM 247 CG1 ILE A 20 -4.586 2.905 -0.030 1.00 0.00 C ATOM 248 CG2 ILE A 20 -6.219 4.784 0.280 1.00 0.00 C ATOM 249 CD1 ILE A 20 -3.574 3.493 -0.988 1.00 0.00 C ATOM 0 H ILE A 20 -6.504 1.053 -1.172 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.819 2.312 1.407 1.00 0.00 H new ATOM 0 HB ILE A 20 -6.184 3.419 -1.359 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.300 3.161 0.990 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.557 1.818 -0.106 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.497 5.465 -0.170 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.229 5.125 0.053 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.076 4.766 1.360 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.582 3.109 -0.750 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.836 3.215 -2.009 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.574 4.579 -0.896 1.00 0.00 H new ATOM 261 N CYS A 21 -9.046 2.626 -0.984 1.00 0.00 N ATOM 262 CA CYS A 21 -10.396 3.085 -1.291 1.00 0.00 C ATOM 263 C CYS A 21 -11.359 1.907 -1.405 1.00 0.00 C ATOM 264 O CYS A 21 -12.562 2.052 -1.189 1.00 0.00 O ATOM 265 CB CYS A 21 -10.400 3.889 -2.592 1.00 0.00 C ATOM 266 SG CYS A 21 -10.251 2.871 -4.096 1.00 0.00 S ATOM 0 H CYS A 21 -8.626 2.041 -1.706 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.729 3.726 -0.475 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.323 4.466 -2.647 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.578 4.604 -2.567 1.00 0.00 H new ATOM 0 HG CYS A 21 -9.041 2.404 -4.186 1.00 0.00 H new ATOM 271 N HIS A 22 -10.820 0.740 -1.745 1.00 0.00 N ATOM 272 CA HIS A 22 -11.631 -0.464 -1.887 1.00 0.00 C ATOM 273 C HIS A 22 -12.593 -0.336 -3.064 1.00 0.00 C ATOM 274 O HIS A 22 -13.803 -0.504 -2.911 1.00 0.00 O ATOM 275 CB HIS A 22 -12.414 -0.732 -0.601 1.00 0.00 C ATOM 276 CG HIS A 22 -11.553 -0.791 0.623 1.00 0.00 C ATOM 277 ND1 HIS A 22 -11.610 0.149 1.630 1.00 0.00 N ATOM 278 CD2 HIS A 22 -10.610 -1.687 1.000 1.00 0.00 C ATOM 279 CE1 HIS A 22 -10.739 -0.165 2.573 1.00 0.00 C ATOM 280 NE2 HIS A 22 -10.120 -1.275 2.215 1.00 0.00 N ATOM 0 H HIS A 22 -9.826 0.603 -1.927 1.00 0.00 H new ATOM 0 HA HIS A 22 -10.961 -1.302 -2.077 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.162 0.050 -0.471 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -12.952 -1.675 -0.703 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.301 -2.562 0.448 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.563 0.392 3.482 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -9.395 -1.750 2.754 1.00 0.00 H new ATOM 288 N CYS A 23 -12.047 -0.036 -4.238 1.00 0.00 N ATOM 289 CA CYS A 23 -12.857 0.116 -5.441 1.00 0.00 C ATOM 290 C CYS A 23 -12.258 -0.670 -6.603 1.00 0.00 C ATOM 291 O CYS A 23 -11.092 -1.061 -6.564 1.00 0.00 O ATOM 292 CB CYS A 23 -12.975 1.594 -5.817 1.00 0.00 C ATOM 293 SG CYS A 23 -13.949 2.576 -4.653 1.00 0.00 S ATOM 0 H CYS A 23 -11.047 0.107 -4.382 1.00 0.00 H new ATOM 0 HA CYS A 23 -13.851 -0.280 -5.233 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -11.975 2.021 -5.888 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -13.425 1.671 -6.807 1.00 0.00 H new ATOM 0 HG CYS A 23 -13.989 3.812 -5.055 1.00 0.00 H new ATOM 299 N GLU A 24 -13.065 -0.899 -7.634 1.00 0.00 N ATOM 300 CA GLU A 24 -12.615 -1.642 -8.805 1.00 0.00 C ATOM 301 C GLU A 24 -11.473 -0.912 -9.506 1.00 0.00 C ATOM 302 O GLU A 24 -11.457 0.316 -9.576 1.00 0.00 O ATOM 303 CB GLU A 24 -13.775 -1.852 -9.781 1.00 0.00 C ATOM 304 CG GLU A 24 -14.545 -3.139 -9.543 1.00 0.00 C ATOM 305 CD GLU A 24 -15.489 -3.474 -10.682 1.00 0.00 C ATOM 306 OE1 GLU A 24 -16.230 -2.572 -11.124 1.00 0.00 O ATOM 307 OE2 GLU A 24 -15.485 -4.640 -11.131 1.00 0.00 O ATOM 0 H GLU A 24 -14.033 -0.581 -7.682 1.00 0.00 H new ATOM 0 HA GLU A 24 -12.252 -2.613 -8.469 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -14.461 -1.009 -9.704 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.386 -1.854 -10.799 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -13.840 -3.959 -9.407 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -15.115 -3.051 -8.618 1.00 0.00 H new ATOM 314 N GLY A 25 -10.517 -1.679 -10.023 1.00 0.00 N ATOM 315 CA GLY A 25 -9.384 -1.089 -10.710 1.00 0.00 C ATOM 316 C GLY A 25 -9.776 -0.439 -12.022 1.00 0.00 C ATOM 317 O GLY A 25 -10.307 -1.098 -12.916 1.00 0.00 O ATOM 0 H GLY A 25 -10.508 -2.698 -9.978 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.919 -0.345 -10.064 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.636 -1.859 -10.899 1.00 0.00 H new ATOM 321 N ASP A 26 -9.515 0.859 -12.139 1.00 0.00 N ATOM 322 CA ASP A 26 -9.845 1.599 -13.351 1.00 0.00 C ATOM 323 C ASP A 26 -8.669 1.602 -14.323 1.00 0.00 C ATOM 324 O ASP A 26 -7.543 1.273 -13.951 1.00 0.00 O ATOM 325 CB ASP A 26 -10.241 3.036 -13.005 1.00 0.00 C ATOM 326 CG ASP A 26 -11.438 3.099 -12.077 1.00 0.00 C ATOM 327 OD1 ASP A 26 -11.324 2.621 -10.929 1.00 0.00 O ATOM 328 OD2 ASP A 26 -12.489 3.626 -12.499 1.00 0.00 O ATOM 0 H ASP A 26 -9.076 1.420 -11.409 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.689 1.104 -13.831 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -9.395 3.540 -12.537 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -10.468 3.578 -13.923 1.00 0.00 H new ATOM 333 N ASP A 27 -8.939 1.975 -15.569 1.00 0.00 N ATOM 334 CA ASP A 27 -7.903 2.021 -16.595 1.00 0.00 C ATOM 335 C ASP A 27 -6.783 2.975 -16.194 1.00 0.00 C ATOM 336 O ASP A 27 -5.615 2.741 -16.503 1.00 0.00 O ATOM 337 CB ASP A 27 -8.502 2.451 -17.935 1.00 0.00 C ATOM 338 CG ASP A 27 -7.497 2.379 -19.067 1.00 0.00 C ATOM 339 OD1 ASP A 27 -6.281 2.437 -18.787 1.00 0.00 O ATOM 340 OD2 ASP A 27 -7.926 2.264 -20.234 1.00 0.00 O ATOM 0 H ASP A 27 -9.866 2.250 -15.893 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.483 1.020 -16.698 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -9.355 1.815 -18.169 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -8.878 3.471 -17.851 1.00 0.00 H new ATOM 345 N GLU A 28 -7.148 4.052 -15.504 1.00 0.00 N ATOM 346 CA GLU A 28 -6.173 5.042 -15.063 1.00 0.00 C ATOM 347 C GLU A 28 -5.670 4.722 -13.658 1.00 0.00 C ATOM 348 O GLU A 28 -4.513 4.982 -13.327 1.00 0.00 O ATOM 349 CB GLU A 28 -6.788 6.443 -15.090 1.00 0.00 C ATOM 350 CG GLU A 28 -7.242 6.882 -16.472 1.00 0.00 C ATOM 351 CD GLU A 28 -8.681 6.501 -16.761 1.00 0.00 C ATOM 352 OE1 GLU A 28 -9.584 7.035 -16.084 1.00 0.00 O ATOM 353 OE2 GLU A 28 -8.903 5.668 -17.665 1.00 0.00 O ATOM 0 H GLU A 28 -8.111 4.260 -15.239 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.326 5.011 -15.749 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.641 6.469 -14.411 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.058 7.159 -14.712 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.131 7.963 -16.561 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -6.593 6.432 -17.224 1.00 0.00 H new ATOM 360 N SER A 29 -6.548 4.158 -12.836 1.00 0.00 N ATOM 361 CA SER A 29 -6.196 3.806 -11.465 1.00 0.00 C ATOM 362 C SER A 29 -6.297 2.299 -11.248 1.00 0.00 C ATOM 363 O SER A 29 -6.963 1.822 -10.329 1.00 0.00 O ATOM 364 CB SER A 29 -7.108 4.537 -10.478 1.00 0.00 C ATOM 365 OG SER A 29 -8.436 4.048 -10.552 1.00 0.00 O ATOM 0 H SER A 29 -7.509 3.935 -13.095 1.00 0.00 H new ATOM 0 HA SER A 29 -5.165 4.112 -11.291 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.727 4.411 -9.465 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.098 5.606 -10.692 1.00 0.00 H new ATOM 0 HG SER A 29 -8.456 3.110 -10.267 1.00 0.00 H new ATOM 371 N PRO A 30 -5.620 1.531 -12.114 1.00 0.00 N ATOM 372 CA PRO A 30 -5.616 0.067 -12.038 1.00 0.00 C ATOM 373 C PRO A 30 -4.846 -0.449 -10.827 1.00 0.00 C ATOM 374 O PRO A 30 -3.955 0.227 -10.311 1.00 0.00 O ATOM 375 CB PRO A 30 -4.918 -0.354 -13.334 1.00 0.00 C ATOM 376 CG PRO A 30 -4.062 0.810 -13.698 1.00 0.00 C ATOM 377 CD PRO A 30 -4.805 2.032 -13.233 1.00 0.00 C ATOM 0 HA PRO A 30 -6.622 -0.338 -11.929 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -4.321 -1.254 -13.188 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.641 -0.575 -14.119 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.085 0.741 -13.219 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.888 0.845 -14.773 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -4.123 2.819 -12.912 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -5.425 2.451 -14.026 1.00 0.00 H new ATOM 385 N LEU A 31 -5.194 -1.650 -10.378 1.00 0.00 N ATOM 386 CA LEU A 31 -4.535 -2.257 -9.227 1.00 0.00 C ATOM 387 C LEU A 31 -3.131 -2.730 -9.590 1.00 0.00 C ATOM 388 O LEU A 31 -2.961 -3.778 -10.214 1.00 0.00 O ATOM 389 CB LEU A 31 -5.362 -3.432 -8.702 1.00 0.00 C ATOM 390 CG LEU A 31 -6.855 -3.168 -8.508 1.00 0.00 C ATOM 391 CD1 LEU A 31 -7.604 -4.473 -8.286 1.00 0.00 C ATOM 392 CD2 LEU A 31 -7.082 -2.217 -7.342 1.00 0.00 C ATOM 0 H LEU A 31 -5.929 -2.223 -10.794 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.453 -1.501 -8.446 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.248 -4.268 -9.392 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.942 -3.748 -7.747 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.241 -2.700 -9.413 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.665 -4.265 -8.150 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.470 -5.121 -9.152 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.215 -4.969 -7.397 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.151 -2.041 -7.219 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.679 -2.657 -6.430 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.579 -1.271 -7.541 1.00 0.00 H new ATOM 404 N ILE A 32 -2.129 -1.952 -9.195 1.00 0.00 N ATOM 405 CA ILE A 32 -0.741 -2.294 -9.476 1.00 0.00 C ATOM 406 C ILE A 32 0.037 -2.538 -8.187 1.00 0.00 C ATOM 407 O ILE A 32 -0.279 -1.971 -7.141 1.00 0.00 O ATOM 408 CB ILE A 32 -0.040 -1.185 -10.283 1.00 0.00 C ATOM 409 CG1 ILE A 32 -0.182 0.162 -9.570 1.00 0.00 C ATOM 410 CG2 ILE A 32 -0.617 -1.109 -11.689 1.00 0.00 C ATOM 411 CD1 ILE A 32 0.915 1.145 -9.914 1.00 0.00 C ATOM 0 H ILE A 32 -2.253 -1.081 -8.679 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.755 -3.209 -10.068 1.00 0.00 H new ATOM 0 HB ILE A 32 1.021 -1.425 -10.358 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.146 0.601 -9.828 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.185 -0.005 -8.493 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.112 -0.321 -12.247 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.470 -2.063 -12.195 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.683 -0.888 -11.633 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.751 2.077 -9.373 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.881 0.726 -9.631 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.905 1.341 -10.986 1.00 0.00 H new ATOM 423 N THR A 33 1.060 -3.384 -8.271 1.00 0.00 N ATOM 424 CA THR A 33 1.884 -3.703 -7.112 1.00 0.00 C ATOM 425 C THR A 33 2.892 -2.594 -6.833 1.00 0.00 C ATOM 426 O THR A 33 3.828 -2.366 -7.600 1.00 0.00 O ATOM 427 CB THR A 33 2.640 -5.031 -7.309 1.00 0.00 C ATOM 428 OG1 THR A 33 3.406 -4.984 -8.518 1.00 0.00 O ATOM 429 CG2 THR A 33 1.671 -6.202 -7.361 1.00 0.00 C ATOM 0 H THR A 33 1.337 -3.860 -9.130 1.00 0.00 H new ATOM 0 HA THR A 33 1.210 -3.800 -6.261 1.00 0.00 H new ATOM 0 HB THR A 33 3.310 -5.172 -6.461 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.803 -4.094 -8.619 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.227 -7.129 -7.501 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.111 -6.252 -6.427 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.979 -6.065 -8.192 1.00 0.00 H new ATOM 437 N PRO A 34 2.700 -1.887 -5.709 1.00 0.00 N ATOM 438 CA PRO A 34 3.584 -0.791 -5.302 1.00 0.00 C ATOM 439 C PRO A 34 4.961 -1.285 -4.872 1.00 0.00 C ATOM 440 O PRO A 34 5.955 -0.569 -4.994 1.00 0.00 O ATOM 441 CB PRO A 34 2.847 -0.162 -4.117 1.00 0.00 C ATOM 442 CG PRO A 34 2.004 -1.262 -3.569 1.00 0.00 C ATOM 443 CD PRO A 34 1.605 -2.105 -4.749 1.00 0.00 C ATOM 0 HA PRO A 34 3.775 -0.097 -6.120 1.00 0.00 H new ATOM 0 HB2 PRO A 34 3.546 0.211 -3.369 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.237 0.684 -4.434 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.558 -1.851 -2.838 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.127 -0.864 -3.059 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.511 -3.157 -4.478 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.644 -1.794 -5.158 1.00 0.00 H new ATOM 451 N CYS A 35 5.013 -2.514 -4.370 1.00 0.00 N ATOM 452 CA CYS A 35 6.268 -3.105 -3.921 1.00 0.00 C ATOM 453 C CYS A 35 6.191 -4.629 -3.947 1.00 0.00 C ATOM 454 O CYS A 35 5.120 -5.205 -4.141 1.00 0.00 O ATOM 455 CB CYS A 35 6.606 -2.624 -2.509 1.00 0.00 C ATOM 456 SG CYS A 35 5.301 -2.948 -1.280 1.00 0.00 S ATOM 0 H CYS A 35 4.200 -3.121 -4.264 1.00 0.00 H new ATOM 0 HA CYS A 35 7.056 -2.787 -4.604 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.526 -3.109 -2.182 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.803 -1.552 -2.539 1.00 0.00 H new ATOM 0 HG CYS A 35 4.178 -3.185 -1.891 1.00 0.00 H new ATOM 461 N HIS A 36 7.335 -5.277 -3.749 1.00 0.00 N ATOM 462 CA HIS A 36 7.397 -6.734 -3.748 1.00 0.00 C ATOM 463 C HIS A 36 6.206 -7.329 -3.003 1.00 0.00 C ATOM 464 O HIS A 36 5.674 -8.370 -3.392 1.00 0.00 O ATOM 465 CB HIS A 36 8.702 -7.209 -3.108 1.00 0.00 C ATOM 466 CG HIS A 36 8.589 -7.468 -1.637 1.00 0.00 C ATOM 467 ND1 HIS A 36 8.721 -8.722 -1.081 1.00 0.00 N ATOM 468 CD2 HIS A 36 8.356 -6.623 -0.605 1.00 0.00 C ATOM 469 CE1 HIS A 36 8.573 -8.639 0.229 1.00 0.00 C ATOM 470 NE2 HIS A 36 8.350 -7.375 0.543 1.00 0.00 N ATOM 0 H HIS A 36 8.231 -4.816 -3.587 1.00 0.00 H new ATOM 0 HA HIS A 36 7.362 -7.075 -4.783 1.00 0.00 H new ATOM 0 HB2 HIS A 36 9.029 -8.122 -3.605 1.00 0.00 H new ATOM 0 HB3 HIS A 36 9.474 -6.459 -3.278 1.00 0.00 H new ATOM 0 HD1 HIS A 36 8.904 -9.581 -1.600 1.00 0.00 H new ATOM 0 HD2 HIS A 36 8.203 -5.556 -0.673 1.00 0.00 H new ATOM 0 HE1 HIS A 36 8.625 -9.463 0.925 1.00 0.00 H new ATOM 478 N CYS A 37 5.792 -6.663 -1.931 1.00 0.00 N ATOM 479 CA CYS A 37 4.665 -7.125 -1.131 1.00 0.00 C ATOM 480 C CYS A 37 3.449 -7.401 -2.011 1.00 0.00 C ATOM 481 O CYS A 37 2.821 -6.478 -2.530 1.00 0.00 O ATOM 482 CB CYS A 37 4.310 -6.087 -0.064 1.00 0.00 C ATOM 483 SG CYS A 37 5.632 -5.790 1.153 1.00 0.00 S ATOM 0 H CYS A 37 6.221 -5.800 -1.596 1.00 0.00 H new ATOM 0 HA CYS A 37 4.956 -8.055 -0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.065 -5.145 -0.556 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.413 -6.415 0.462 1.00 0.00 H new ATOM 0 HG CYS A 37 6.615 -6.612 0.935 1.00 0.00 H new ATOM 520 N LEU A 41 -4.440 -7.327 -0.043 1.00 0.00 N ATOM 521 CA LEU A 41 -5.051 -6.228 -0.782 1.00 0.00 C ATOM 522 C LEU A 41 -4.017 -5.159 -1.121 1.00 0.00 C ATOM 523 O LEU A 41 -4.338 -4.143 -1.738 1.00 0.00 O ATOM 524 CB LEU A 41 -6.191 -5.611 0.031 1.00 0.00 C ATOM 525 CG LEU A 41 -7.372 -6.533 0.337 1.00 0.00 C ATOM 526 CD1 LEU A 41 -7.904 -7.161 -0.942 1.00 0.00 C ATOM 527 CD2 LEU A 41 -6.965 -7.609 1.332 1.00 0.00 C ATOM 0 HA LEU A 41 -5.452 -6.628 -1.713 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.783 -5.250 0.975 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.565 -4.741 -0.508 1.00 0.00 H new ATOM 0 HG LEU A 41 -8.168 -5.936 0.783 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -8.744 -7.814 -0.705 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -8.235 -6.376 -1.622 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -7.115 -7.744 -1.417 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -7.818 -8.256 1.538 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.152 -8.203 0.914 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.633 -7.141 2.259 1.00 0.00 H new ATOM 539 N HIS A 42 -2.774 -5.396 -0.715 1.00 0.00 N ATOM 540 CA HIS A 42 -1.691 -4.455 -0.979 1.00 0.00 C ATOM 541 C HIS A 42 -1.914 -3.726 -2.300 1.00 0.00 C ATOM 542 O HIS A 42 -1.572 -2.551 -2.439 1.00 0.00 O ATOM 543 CB HIS A 42 -0.348 -5.184 -1.006 1.00 0.00 C ATOM 544 CG HIS A 42 0.801 -4.341 -0.545 1.00 0.00 C ATOM 545 ND1 HIS A 42 1.088 -4.121 0.786 1.00 0.00 N ATOM 546 CD2 HIS A 42 1.740 -3.664 -1.247 1.00 0.00 C ATOM 547 CE1 HIS A 42 2.151 -3.343 0.882 1.00 0.00 C ATOM 548 NE2 HIS A 42 2.566 -3.052 -0.337 1.00 0.00 N ATOM 0 H HIS A 42 -2.491 -6.231 -0.202 1.00 0.00 H new ATOM 0 HA HIS A 42 -1.680 -3.719 -0.175 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -0.413 -6.071 -0.376 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -0.151 -5.528 -2.021 1.00 0.00 H new ATOM 0 HD2 HIS A 42 1.824 -3.615 -2.323 1.00 0.00 H new ATOM 0 HE1 HIS A 42 2.604 -3.003 1.802 1.00 0.00 H new ATOM 0 HE2 HIS A 42 3.370 -2.467 -0.566 1.00 0.00 H new ATOM 556 N PHE A 43 -2.489 -4.431 -3.269 1.00 0.00 N ATOM 557 CA PHE A 43 -2.756 -3.851 -4.581 1.00 0.00 C ATOM 558 C PHE A 43 -3.533 -2.545 -4.450 1.00 0.00 C ATOM 559 O PHE A 43 -4.752 -2.549 -4.279 1.00 0.00 O ATOM 560 CB PHE A 43 -3.538 -4.839 -5.448 1.00 0.00 C ATOM 561 CG PHE A 43 -3.251 -6.278 -5.127 1.00 0.00 C ATOM 562 CD1 PHE A 43 -1.950 -6.755 -5.128 1.00 0.00 C ATOM 563 CD2 PHE A 43 -4.281 -7.153 -4.823 1.00 0.00 C ATOM 564 CE1 PHE A 43 -1.682 -8.079 -4.833 1.00 0.00 C ATOM 565 CE2 PHE A 43 -4.020 -8.478 -4.528 1.00 0.00 C ATOM 566 CZ PHE A 43 -2.718 -8.941 -4.532 1.00 0.00 C ATOM 0 H PHE A 43 -2.779 -5.404 -3.171 1.00 0.00 H new ATOM 0 HA PHE A 43 -1.800 -3.637 -5.058 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -4.605 -4.653 -5.324 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.303 -4.655 -6.496 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.136 -6.085 -5.362 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.300 -6.796 -4.816 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -0.664 -8.439 -4.838 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -4.832 -9.150 -4.295 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.511 -9.975 -4.300 1.00 0.00 H new ATOM 576 N VAL A 44 -2.818 -1.427 -4.531 1.00 0.00 N ATOM 577 CA VAL A 44 -3.440 -0.113 -4.423 1.00 0.00 C ATOM 578 C VAL A 44 -3.499 0.581 -5.779 1.00 0.00 C ATOM 579 O VAL A 44 -2.910 0.112 -6.754 1.00 0.00 O ATOM 580 CB VAL A 44 -2.680 0.787 -3.431 1.00 0.00 C ATOM 581 CG1 VAL A 44 -2.333 0.016 -2.167 1.00 0.00 C ATOM 582 CG2 VAL A 44 -1.426 1.355 -4.080 1.00 0.00 C ATOM 0 H VAL A 44 -1.808 -1.405 -4.671 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.454 -0.272 -4.056 1.00 0.00 H new ATOM 0 HB VAL A 44 -3.327 1.619 -3.154 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.796 0.669 -1.478 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -3.249 -0.337 -1.693 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -1.705 -0.837 -2.422 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.901 1.989 -3.365 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.774 0.538 -4.388 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.704 1.946 -4.953 1.00 0.00 H new ATOM 592 N HIS A 45 -4.213 1.701 -5.835 1.00 0.00 N ATOM 593 CA HIS A 45 -4.349 2.460 -7.072 1.00 0.00 C ATOM 594 C HIS A 45 -3.187 3.435 -7.241 1.00 0.00 C ATOM 595 O HIS A 45 -2.877 4.208 -6.336 1.00 0.00 O ATOM 596 CB HIS A 45 -5.674 3.222 -7.085 1.00 0.00 C ATOM 597 CG HIS A 45 -6.863 2.351 -7.349 1.00 0.00 C ATOM 598 ND1 HIS A 45 -8.160 2.754 -7.109 1.00 0.00 N ATOM 599 CD2 HIS A 45 -6.947 1.092 -7.838 1.00 0.00 C ATOM 600 CE1 HIS A 45 -8.990 1.780 -7.437 1.00 0.00 C ATOM 601 NE2 HIS A 45 -8.279 0.759 -7.882 1.00 0.00 N ATOM 0 H HIS A 45 -4.706 2.103 -5.038 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.335 1.756 -7.904 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -5.806 3.722 -6.125 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -5.628 4.001 -7.846 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -8.435 3.663 -6.736 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -6.120 0.465 -8.138 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -10.066 1.813 -7.355 1.00 0.00 H new ATOM 609 N GLN A 46 -2.548 3.390 -8.406 1.00 0.00 N ATOM 610 CA GLN A 46 -1.420 4.268 -8.693 1.00 0.00 C ATOM 611 C GLN A 46 -1.638 5.650 -8.086 1.00 0.00 C ATOM 612 O GLN A 46 -0.710 6.258 -7.553 1.00 0.00 O ATOM 613 CB GLN A 46 -1.210 4.388 -10.203 1.00 0.00 C ATOM 614 CG GLN A 46 -0.099 5.352 -10.588 1.00 0.00 C ATOM 615 CD GLN A 46 1.251 4.672 -10.697 1.00 0.00 C ATOM 616 OE1 GLN A 46 1.753 4.105 -9.726 1.00 0.00 O ATOM 617 NE2 GLN A 46 1.848 4.726 -11.882 1.00 0.00 N ATOM 0 H GLN A 46 -2.792 2.755 -9.166 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.528 3.830 -8.244 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -0.982 3.403 -10.609 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -2.141 4.716 -10.666 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -0.344 5.820 -11.541 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -0.041 6.149 -9.847 1.00 0.00 H new ATOM 0 HE21 GLN A 46 1.396 5.207 -12.660 1.00 0.00 H new ATOM 0 HE22 GLN A 46 2.759 4.287 -12.015 1.00 0.00 H new ATOM 626 N ALA A 47 -2.870 6.141 -8.171 1.00 0.00 N ATOM 627 CA ALA A 47 -3.210 7.450 -7.630 1.00 0.00 C ATOM 628 C ALA A 47 -3.348 7.398 -6.112 1.00 0.00 C ATOM 629 O ALA A 47 -2.599 8.054 -5.387 1.00 0.00 O ATOM 630 CB ALA A 47 -4.495 7.965 -8.261 1.00 0.00 C ATOM 0 H ALA A 47 -3.649 5.651 -8.610 1.00 0.00 H new ATOM 0 HA ALA A 47 -2.399 8.137 -7.872 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.737 8.944 -7.847 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.362 8.050 -9.340 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.308 7.271 -8.049 1.00 0.00 H new ATOM 636 N CYS A 48 -4.310 6.613 -5.637 1.00 0.00 N ATOM 637 CA CYS A 48 -4.547 6.476 -4.205 1.00 0.00 C ATOM 638 C CYS A 48 -3.229 6.425 -3.437 1.00 0.00 C ATOM 639 O CYS A 48 -3.041 7.147 -2.457 1.00 0.00 O ATOM 640 CB CYS A 48 -5.363 5.213 -3.921 1.00 0.00 C ATOM 641 SG CYS A 48 -7.112 5.332 -4.416 1.00 0.00 S ATOM 0 H CYS A 48 -4.938 6.062 -6.223 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.109 7.348 -3.870 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -4.905 4.372 -4.442 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.312 4.992 -2.855 1.00 0.00 H new ATOM 0 HG CYS A 48 -7.718 4.216 -4.138 1.00 0.00 H new ATOM 646 N LEU A 49 -2.320 5.570 -3.890 1.00 0.00 N ATOM 647 CA LEU A 49 -1.018 5.425 -3.247 1.00 0.00 C ATOM 648 C LEU A 49 -0.508 6.771 -2.742 1.00 0.00 C ATOM 649 O LEU A 49 0.026 6.867 -1.637 1.00 0.00 O ATOM 650 CB LEU A 49 -0.009 4.819 -4.224 1.00 0.00 C ATOM 651 CG LEU A 49 1.436 4.736 -3.731 1.00 0.00 C ATOM 652 CD1 LEU A 49 1.534 3.834 -2.511 1.00 0.00 C ATOM 653 CD2 LEU A 49 2.350 4.238 -4.841 1.00 0.00 C ATOM 0 H LEU A 49 -2.460 4.966 -4.700 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.134 4.757 -2.393 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.342 3.814 -4.482 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -0.025 5.406 -5.142 1.00 0.00 H new ATOM 0 HG LEU A 49 1.759 5.736 -3.443 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.570 3.788 -2.175 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.911 4.234 -1.711 1.00 0.00 H new ATOM 0 HD13 LEU A 49 1.192 2.832 -2.771 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.374 4.185 -4.473 1.00 0.00 H new ATOM 0 HD22 LEU A 49 2.028 3.247 -5.161 1.00 0.00 H new ATOM 0 HD23 LEU A 49 2.303 4.925 -5.686 1.00 0.00 H new ATOM 665 N GLN A 50 -0.678 7.807 -3.557 1.00 0.00 N ATOM 666 CA GLN A 50 -0.236 9.147 -3.191 1.00 0.00 C ATOM 667 C GLN A 50 -0.886 9.597 -1.887 1.00 0.00 C ATOM 668 O GLN A 50 -0.198 9.934 -0.924 1.00 0.00 O ATOM 669 CB GLN A 50 -0.565 10.139 -4.308 1.00 0.00 C ATOM 670 CG GLN A 50 -0.051 9.710 -5.673 1.00 0.00 C ATOM 671 CD GLN A 50 -0.834 10.331 -6.813 1.00 0.00 C ATOM 672 OE1 GLN A 50 -2.062 10.411 -6.767 1.00 0.00 O ATOM 673 NE2 GLN A 50 -0.126 10.776 -7.845 1.00 0.00 N ATOM 0 H GLN A 50 -1.119 7.744 -4.475 1.00 0.00 H new ATOM 0 HA GLN A 50 0.844 9.119 -3.047 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -1.646 10.269 -4.360 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.139 11.110 -4.057 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.999 9.987 -5.765 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -0.102 8.624 -5.751 1.00 0.00 H new ATOM 0 HE21 GLN A 50 0.890 10.689 -7.841 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -0.599 11.204 -8.641 1.00 0.00 H new ATOM 682 N GLN A 51 -2.215 9.602 -1.864 1.00 0.00 N ATOM 683 CA GLN A 51 -2.957 10.012 -0.679 1.00 0.00 C ATOM 684 C GLN A 51 -2.446 9.287 0.562 1.00 0.00 C ATOM 685 O GLN A 51 -2.562 9.791 1.679 1.00 0.00 O ATOM 686 CB GLN A 51 -4.450 9.737 -0.865 1.00 0.00 C ATOM 687 CG GLN A 51 -5.084 10.551 -1.982 1.00 0.00 C ATOM 688 CD GLN A 51 -6.315 9.885 -2.564 1.00 0.00 C ATOM 689 OE1 GLN A 51 -7.299 9.651 -1.862 1.00 0.00 O ATOM 690 NE2 GLN A 51 -6.266 9.574 -3.854 1.00 0.00 N ATOM 0 H GLN A 51 -2.800 9.327 -2.653 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.806 11.083 -0.540 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -4.592 8.677 -1.073 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -4.970 9.951 0.069 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -5.355 11.535 -1.600 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -4.351 10.707 -2.774 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -5.430 9.786 -4.398 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -7.064 9.123 -4.301 1.00 0.00 H new ATOM 699 N TRP A 52 -1.881 8.103 0.358 1.00 0.00 N ATOM 700 CA TRP A 52 -1.352 7.308 1.460 1.00 0.00 C ATOM 701 C TRP A 52 0.064 7.747 1.818 1.00 0.00 C ATOM 702 O TRP A 52 0.418 7.834 2.994 1.00 0.00 O ATOM 703 CB TRP A 52 -1.361 5.823 1.096 1.00 0.00 C ATOM 704 CG TRP A 52 -0.708 4.954 2.128 1.00 0.00 C ATOM 705 CD1 TRP A 52 -1.334 4.197 3.077 1.00 0.00 C ATOM 706 CD2 TRP A 52 0.697 4.754 2.315 1.00 0.00 C ATOM 707 NE1 TRP A 52 -0.402 3.539 3.843 1.00 0.00 N ATOM 708 CE2 TRP A 52 0.851 3.863 3.395 1.00 0.00 C ATOM 709 CE3 TRP A 52 1.840 5.239 1.673 1.00 0.00 C ATOM 710 CZ2 TRP A 52 2.102 3.451 3.847 1.00 0.00 C ATOM 711 CZ3 TRP A 52 3.081 4.828 2.123 1.00 0.00 C ATOM 712 CH2 TRP A 52 3.204 3.941 3.200 1.00 0.00 C ATOM 0 H TRP A 52 -1.777 7.672 -0.561 1.00 0.00 H new ATOM 0 HA TRP A 52 -1.992 7.466 2.328 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.392 5.497 0.956 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.852 5.687 0.142 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.404 4.126 3.206 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.610 2.911 4.619 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.755 5.922 0.841 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 2.199 2.769 4.679 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 3.971 5.197 1.636 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.188 3.638 3.526 1.00 0.00 H new ATOM 723 N ILE A 53 0.868 8.024 0.797 1.00 0.00 N ATOM 724 CA ILE A 53 2.245 8.456 1.006 1.00 0.00 C ATOM 725 C ILE A 53 2.302 9.723 1.852 1.00 0.00 C ATOM 726 O ILE A 53 3.224 9.912 2.646 1.00 0.00 O ATOM 727 CB ILE A 53 2.963 8.714 -0.332 1.00 0.00 C ATOM 728 CG1 ILE A 53 3.233 7.392 -1.054 1.00 0.00 C ATOM 729 CG2 ILE A 53 4.261 9.472 -0.100 1.00 0.00 C ATOM 730 CD1 ILE A 53 3.721 7.568 -2.475 1.00 0.00 C ATOM 0 H ILE A 53 0.590 7.957 -0.182 1.00 0.00 H new ATOM 0 HA ILE A 53 2.752 7.647 1.532 1.00 0.00 H new ATOM 0 HB ILE A 53 2.317 9.325 -0.962 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.975 6.825 -0.491 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.318 6.799 -1.063 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.756 9.646 -1.055 1.00 0.00 H new ATOM 0 HG22 ILE A 53 4.044 10.428 0.376 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.914 8.885 0.546 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.892 6.590 -2.925 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.971 8.107 -3.053 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.653 8.134 -2.472 1.00 0.00 H new ATOM 742 N LYS A 54 1.308 10.588 1.680 1.00 0.00 N ATOM 743 CA LYS A 54 1.242 11.837 2.429 1.00 0.00 C ATOM 744 C LYS A 54 0.824 11.582 3.874 1.00 0.00 C ATOM 745 O LYS A 54 1.272 12.271 4.790 1.00 0.00 O ATOM 746 CB LYS A 54 0.257 12.802 1.765 1.00 0.00 C ATOM 747 CG LYS A 54 -1.167 12.665 2.274 1.00 0.00 C ATOM 748 CD LYS A 54 -2.046 13.805 1.788 1.00 0.00 C ATOM 749 CE LYS A 54 -2.359 13.674 0.305 1.00 0.00 C ATOM 750 NZ LYS A 54 -2.648 14.994 -0.320 1.00 0.00 N ATOM 0 H LYS A 54 0.537 10.447 1.028 1.00 0.00 H new ATOM 0 HA LYS A 54 2.236 12.285 2.430 1.00 0.00 H new ATOM 0 HB2 LYS A 54 0.596 13.825 1.931 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.267 12.633 0.688 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.584 11.715 1.939 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -1.164 12.646 3.364 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.975 13.818 2.357 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -1.546 14.756 1.973 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -1.515 13.208 -0.204 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.216 13.014 0.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -2.856 14.862 -1.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -3.469 15.428 0.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -1.821 15.616 -0.216 1.00 0.00 H new ATOM 764 N SER A 55 -0.036 10.588 4.070 1.00 0.00 N ATOM 765 CA SER A 55 -0.516 10.244 5.404 1.00 0.00 C ATOM 766 C SER A 55 0.557 9.499 6.192 1.00 0.00 C ATOM 767 O SER A 55 0.769 9.763 7.375 1.00 0.00 O ATOM 768 CB SER A 55 -1.781 9.389 5.309 1.00 0.00 C ATOM 769 OG SER A 55 -1.460 8.019 5.142 1.00 0.00 O ATOM 0 H SER A 55 -0.415 10.007 3.322 1.00 0.00 H new ATOM 0 HA SER A 55 -0.750 11.170 5.929 1.00 0.00 H new ATOM 0 HB2 SER A 55 -2.379 9.518 6.211 1.00 0.00 H new ATOM 0 HB3 SER A 55 -2.390 9.728 4.471 1.00 0.00 H new ATOM 0 HG SER A 55 -0.893 7.910 4.350 1.00 0.00 H new ATOM 775 N SER A 56 1.231 8.567 5.526 1.00 0.00 N ATOM 776 CA SER A 56 2.280 7.780 6.164 1.00 0.00 C ATOM 777 C SER A 56 3.596 8.551 6.193 1.00 0.00 C ATOM 778 O SER A 56 4.473 8.275 7.012 1.00 0.00 O ATOM 779 CB SER A 56 2.470 6.453 5.428 1.00 0.00 C ATOM 780 OG SER A 56 1.650 5.439 5.984 1.00 0.00 O ATOM 0 H SER A 56 1.070 8.338 4.545 1.00 0.00 H new ATOM 0 HA SER A 56 1.975 7.578 7.191 1.00 0.00 H new ATOM 0 HB2 SER A 56 2.230 6.581 4.373 1.00 0.00 H new ATOM 0 HB3 SER A 56 3.516 6.150 5.482 1.00 0.00 H new ATOM 0 HG SER A 56 1.411 4.793 5.287 1.00 0.00 H new ATOM 786 N ASP A 57 3.727 9.520 5.293 1.00 0.00 N ATOM 787 CA ASP A 57 4.935 10.333 5.214 1.00 0.00 C ATOM 788 C ASP A 57 6.134 9.486 4.797 1.00 0.00 C ATOM 789 O ASP A 57 7.227 9.624 5.346 1.00 0.00 O ATOM 790 CB ASP A 57 5.213 11.003 6.561 1.00 0.00 C ATOM 791 CG ASP A 57 5.929 12.330 6.410 1.00 0.00 C ATOM 792 OD1 ASP A 57 6.969 12.368 5.720 1.00 0.00 O ATOM 793 OD2 ASP A 57 5.451 13.332 6.983 1.00 0.00 O ATOM 0 H ASP A 57 3.011 9.761 4.608 1.00 0.00 H new ATOM 0 HA ASP A 57 4.776 11.103 4.459 1.00 0.00 H new ATOM 0 HB2 ASP A 57 4.271 11.159 7.087 1.00 0.00 H new ATOM 0 HB3 ASP A 57 5.816 10.336 7.178 1.00 0.00 H new ATOM 798 N THR A 58 5.921 8.609 3.821 1.00 0.00 N ATOM 799 CA THR A 58 6.982 7.738 3.331 1.00 0.00 C ATOM 800 C THR A 58 6.688 7.257 1.915 1.00 0.00 C ATOM 801 O THR A 58 5.653 6.642 1.661 1.00 0.00 O ATOM 802 CB THR A 58 7.173 6.515 4.248 1.00 0.00 C ATOM 803 OG1 THR A 58 8.351 5.795 3.865 1.00 0.00 O ATOM 804 CG2 THR A 58 5.965 5.593 4.179 1.00 0.00 C ATOM 0 H THR A 58 5.023 8.483 3.354 1.00 0.00 H new ATOM 0 HA THR A 58 7.899 8.327 3.328 1.00 0.00 H new ATOM 0 HB THR A 58 7.281 6.870 5.273 1.00 0.00 H new ATOM 0 HG1 THR A 58 8.104 5.056 3.270 1.00 0.00 H new ATOM 0 HG21 THR A 58 6.123 4.737 4.835 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.075 6.135 4.498 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.830 5.246 3.155 1.00 0.00 H new ATOM 812 N ARG A 59 7.606 7.540 0.996 1.00 0.00 N ATOM 813 CA ARG A 59 7.445 7.136 -0.395 1.00 0.00 C ATOM 814 C ARG A 59 7.674 5.636 -0.555 1.00 0.00 C ATOM 815 O ARG A 59 7.064 4.992 -1.410 1.00 0.00 O ATOM 816 CB ARG A 59 8.416 7.909 -1.289 1.00 0.00 C ATOM 817 CG ARG A 59 8.274 9.418 -1.179 1.00 0.00 C ATOM 818 CD ARG A 59 8.656 10.110 -2.479 1.00 0.00 C ATOM 819 NE ARG A 59 9.209 11.442 -2.248 1.00 0.00 N ATOM 820 CZ ARG A 59 8.480 12.483 -1.861 1.00 0.00 C ATOM 821 NH1 ARG A 59 7.176 12.346 -1.662 1.00 0.00 N ATOM 822 NH2 ARG A 59 9.055 13.663 -1.672 1.00 0.00 N ATOM 0 H ARG A 59 8.469 8.048 1.190 1.00 0.00 H new ATOM 0 HA ARG A 59 6.423 7.365 -0.698 1.00 0.00 H new ATOM 0 HB2 ARG A 59 9.437 7.629 -1.030 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.257 7.612 -2.326 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.246 9.670 -0.920 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.906 9.786 -0.370 1.00 0.00 H new ATOM 0 HD2 ARG A 59 9.386 9.502 -3.012 1.00 0.00 H new ATOM 0 HD3 ARG A 59 7.778 10.188 -3.120 1.00 0.00 H new ATOM 0 HE ARG A 59 10.209 11.580 -2.392 1.00 0.00 H new ATOM 0 HH11 ARG A 59 6.731 11.440 -1.806 1.00 0.00 H new ATOM 0 HH12 ARG A 59 6.619 13.147 -1.365 1.00 0.00 H new ATOM 0 HH21 ARG A 59 10.058 13.772 -1.824 1.00 0.00 H new ATOM 0 HH22 ARG A 59 8.494 14.462 -1.375 1.00 0.00 H new ATOM 836 N CYS A 60 8.556 5.085 0.271 1.00 0.00 N ATOM 837 CA CYS A 60 8.867 3.661 0.220 1.00 0.00 C ATOM 838 C CYS A 60 7.941 2.870 1.138 1.00 0.00 C ATOM 839 O CYS A 60 7.177 3.445 1.913 1.00 0.00 O ATOM 840 CB CYS A 60 10.325 3.422 0.616 1.00 0.00 C ATOM 841 SG CYS A 60 11.516 4.397 -0.332 1.00 0.00 S ATOM 0 H CYS A 60 9.069 5.603 0.985 1.00 0.00 H new ATOM 0 HA CYS A 60 8.715 3.317 -0.803 1.00 0.00 H new ATOM 0 HB2 CYS A 60 10.445 3.651 1.675 1.00 0.00 H new ATOM 0 HB3 CYS A 60 10.556 2.364 0.491 1.00 0.00 H new ATOM 0 HG CYS A 60 12.720 4.128 0.077 1.00 0.00 H new ATOM 847 N CYS A 61 8.014 1.546 1.045 1.00 0.00 N ATOM 848 CA CYS A 61 7.182 0.674 1.865 1.00 0.00 C ATOM 849 C CYS A 61 7.374 0.977 3.349 1.00 0.00 C ATOM 850 O CYS A 61 8.281 1.716 3.729 1.00 0.00 O ATOM 851 CB CYS A 61 7.514 -0.793 1.585 1.00 0.00 C ATOM 852 SG CYS A 61 6.247 -1.966 2.167 1.00 0.00 S ATOM 0 H CYS A 61 8.642 1.054 0.409 1.00 0.00 H new ATOM 0 HA CYS A 61 6.139 0.859 1.607 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.651 -0.925 0.512 1.00 0.00 H new ATOM 0 HB3 CYS A 61 8.465 -1.036 2.060 1.00 0.00 H new ATOM 0 HG CYS A 61 5.660 -2.513 1.144 1.00 0.00 H new ATOM 857 N GLU A 62 6.514 0.399 4.181 1.00 0.00 N ATOM 858 CA GLU A 62 6.589 0.607 5.622 1.00 0.00 C ATOM 859 C GLU A 62 7.394 -0.503 6.291 1.00 0.00 C ATOM 860 O GLU A 62 7.752 -0.404 7.466 1.00 0.00 O ATOM 861 CB GLU A 62 5.183 0.667 6.225 1.00 0.00 C ATOM 862 CG GLU A 62 4.370 -0.596 5.998 1.00 0.00 C ATOM 863 CD GLU A 62 2.880 -0.324 5.919 1.00 0.00 C ATOM 864 OE1 GLU A 62 2.457 0.400 4.994 1.00 0.00 O ATOM 865 OE2 GLU A 62 2.137 -0.836 6.782 1.00 0.00 O ATOM 0 H GLU A 62 5.758 -0.217 3.882 1.00 0.00 H new ATOM 0 HA GLU A 62 7.094 1.556 5.800 1.00 0.00 H new ATOM 0 HB2 GLU A 62 5.264 0.850 7.297 1.00 0.00 H new ATOM 0 HB3 GLU A 62 4.649 1.515 5.797 1.00 0.00 H new ATOM 0 HG2 GLU A 62 4.698 -1.074 5.075 1.00 0.00 H new ATOM 0 HG3 GLU A 62 4.565 -1.299 6.807 1.00 0.00 H new ATOM 872 N LEU A 63 7.676 -1.558 5.536 1.00 0.00 N ATOM 873 CA LEU A 63 8.439 -2.688 6.055 1.00 0.00 C ATOM 874 C LEU A 63 9.607 -3.025 5.134 1.00 0.00 C ATOM 875 O LEU A 63 10.771 -2.891 5.514 1.00 0.00 O ATOM 876 CB LEU A 63 7.533 -3.910 6.216 1.00 0.00 C ATOM 877 CG LEU A 63 6.343 -3.744 7.162 1.00 0.00 C ATOM 878 CD1 LEU A 63 5.307 -4.828 6.912 1.00 0.00 C ATOM 879 CD2 LEU A 63 6.807 -3.770 8.611 1.00 0.00 C ATOM 0 H LEU A 63 7.388 -1.655 4.562 1.00 0.00 H new ATOM 0 HA LEU A 63 8.838 -2.408 7.030 1.00 0.00 H new ATOM 0 HB2 LEU A 63 7.154 -4.188 5.233 1.00 0.00 H new ATOM 0 HB3 LEU A 63 8.140 -4.743 6.571 1.00 0.00 H new ATOM 0 HG LEU A 63 5.880 -2.777 6.967 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.468 -4.694 7.594 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.952 -4.762 5.883 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.757 -5.807 7.079 1.00 0.00 H new ATOM 0 HD21 LEU A 63 5.947 -3.651 9.271 1.00 0.00 H new ATOM 0 HD22 LEU A 63 7.295 -4.722 8.820 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.511 -2.956 8.782 1.00 0.00 H new ATOM 891 N CYS A 64 9.290 -3.462 3.919 1.00 0.00 N ATOM 892 CA CYS A 64 10.312 -3.816 2.942 1.00 0.00 C ATOM 893 C CYS A 64 11.091 -2.582 2.498 1.00 0.00 C ATOM 894 O CYS A 64 12.105 -2.689 1.808 1.00 0.00 O ATOM 895 CB CYS A 64 9.673 -4.494 1.728 1.00 0.00 C ATOM 896 SG CYS A 64 8.770 -3.355 0.630 1.00 0.00 S ATOM 0 H CYS A 64 8.332 -3.579 3.588 1.00 0.00 H new ATOM 0 HA CYS A 64 11.006 -4.511 3.415 1.00 0.00 H new ATOM 0 HB2 CYS A 64 10.452 -4.995 1.153 1.00 0.00 H new ATOM 0 HB3 CYS A 64 8.987 -5.266 2.076 1.00 0.00 H new ATOM 0 HG CYS A 64 7.614 -3.072 1.154 1.00 0.00 H new ATOM 901 N LYS A 65 10.610 -1.410 2.899 1.00 0.00 N ATOM 902 CA LYS A 65 11.261 -0.154 2.544 1.00 0.00 C ATOM 903 C LYS A 65 11.466 -0.054 1.036 1.00 0.00 C ATOM 904 O LYS A 65 12.471 0.483 0.571 1.00 0.00 O ATOM 905 CB LYS A 65 12.608 -0.033 3.261 1.00 0.00 C ATOM 906 CG LYS A 65 12.513 -0.214 4.767 1.00 0.00 C ATOM 907 CD LYS A 65 11.760 0.933 5.420 1.00 0.00 C ATOM 908 CE LYS A 65 10.292 0.591 5.623 1.00 0.00 C ATOM 909 NZ LYS A 65 9.575 1.653 6.381 1.00 0.00 N ATOM 0 H LYS A 65 9.772 -1.304 3.470 1.00 0.00 H new ATOM 0 HA LYS A 65 10.613 0.663 2.860 1.00 0.00 H new ATOM 0 HB2 LYS A 65 13.294 -0.777 2.856 1.00 0.00 H new ATOM 0 HB3 LYS A 65 13.037 0.946 3.047 1.00 0.00 H new ATOM 0 HG2 LYS A 65 12.010 -1.155 4.990 1.00 0.00 H new ATOM 0 HG3 LYS A 65 13.515 -0.280 5.190 1.00 0.00 H new ATOM 0 HD2 LYS A 65 12.216 1.169 6.381 1.00 0.00 H new ATOM 0 HD3 LYS A 65 11.845 1.825 4.800 1.00 0.00 H new ATOM 0 HE2 LYS A 65 9.814 0.451 4.653 1.00 0.00 H new ATOM 0 HE3 LYS A 65 10.210 -0.355 6.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 8.927 1.214 7.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 10.265 2.244 6.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 9.032 2.245 5.720 1.00 0.00 H new ATOM 923 N TYR A 66 10.506 -0.572 0.278 1.00 0.00 N ATOM 924 CA TYR A 66 10.582 -0.542 -1.178 1.00 0.00 C ATOM 925 C TYR A 66 9.997 0.756 -1.727 1.00 0.00 C ATOM 926 O TYR A 66 8.884 1.144 -1.375 1.00 0.00 O ATOM 927 CB TYR A 66 9.842 -1.741 -1.773 1.00 0.00 C ATOM 928 CG TYR A 66 9.790 -1.731 -3.285 1.00 0.00 C ATOM 929 CD1 TYR A 66 8.996 -0.818 -3.967 1.00 0.00 C ATOM 930 CD2 TYR A 66 10.537 -2.635 -4.030 1.00 0.00 C ATOM 931 CE1 TYR A 66 8.946 -0.806 -5.347 1.00 0.00 C ATOM 932 CE2 TYR A 66 10.494 -2.630 -5.411 1.00 0.00 C ATOM 933 CZ TYR A 66 9.697 -1.714 -6.065 1.00 0.00 C ATOM 934 OH TYR A 66 9.651 -1.704 -7.440 1.00 0.00 O ATOM 0 H TYR A 66 9.666 -1.018 0.647 1.00 0.00 H new ATOM 0 HA TYR A 66 11.633 -0.595 -1.463 1.00 0.00 H new ATOM 0 HB2 TYR A 66 10.328 -2.659 -1.441 1.00 0.00 H new ATOM 0 HB3 TYR A 66 8.824 -1.759 -1.383 1.00 0.00 H new ATOM 0 HD1 TYR A 66 8.408 -0.105 -3.408 1.00 0.00 H new ATOM 0 HD2 TYR A 66 11.162 -3.354 -3.521 1.00 0.00 H new ATOM 0 HE1 TYR A 66 8.322 -0.090 -5.861 1.00 0.00 H new ATOM 0 HE2 TYR A 66 11.081 -3.339 -5.975 1.00 0.00 H new ATOM 0 HH TYR A 66 10.238 -2.405 -7.792 1.00 0.00 H new ATOM 944 N GLU A 67 10.757 1.420 -2.592 1.00 0.00 N ATOM 945 CA GLU A 67 10.314 2.674 -3.190 1.00 0.00 C ATOM 946 C GLU A 67 9.155 2.438 -4.155 1.00 0.00 C ATOM 947 O GLU A 67 9.328 1.833 -5.214 1.00 0.00 O ATOM 948 CB GLU A 67 11.473 3.352 -3.924 1.00 0.00 C ATOM 949 CG GLU A 67 11.358 4.866 -3.975 1.00 0.00 C ATOM 950 CD GLU A 67 12.697 5.545 -4.193 1.00 0.00 C ATOM 951 OE1 GLU A 67 13.728 4.964 -3.794 1.00 0.00 O ATOM 952 OE2 GLU A 67 12.713 6.657 -4.760 1.00 0.00 O ATOM 0 H GLU A 67 11.681 1.111 -2.894 1.00 0.00 H new ATOM 0 HA GLU A 67 9.969 3.327 -2.388 1.00 0.00 H new ATOM 0 HB2 GLU A 67 12.409 3.083 -3.434 1.00 0.00 H new ATOM 0 HB3 GLU A 67 11.523 2.965 -4.942 1.00 0.00 H new ATOM 0 HG2 GLU A 67 10.677 5.148 -4.778 1.00 0.00 H new ATOM 0 HG3 GLU A 67 10.920 5.225 -3.044 1.00 0.00 H new ATOM 959 N PHE A 68 7.974 2.918 -3.781 1.00 0.00 N ATOM 960 CA PHE A 68 6.786 2.758 -4.611 1.00 0.00 C ATOM 961 C PHE A 68 6.988 3.400 -5.980 1.00 0.00 C ATOM 962 O PHE A 68 7.633 4.443 -6.099 1.00 0.00 O ATOM 963 CB PHE A 68 5.568 3.376 -3.920 1.00 0.00 C ATOM 964 CG PHE A 68 5.228 2.726 -2.610 1.00 0.00 C ATOM 965 CD1 PHE A 68 5.367 1.357 -2.444 1.00 0.00 C ATOM 966 CD2 PHE A 68 4.769 3.483 -1.544 1.00 0.00 C ATOM 967 CE1 PHE A 68 5.055 0.756 -1.239 1.00 0.00 C ATOM 968 CE2 PHE A 68 4.456 2.887 -0.337 1.00 0.00 C ATOM 969 CZ PHE A 68 4.598 1.521 -0.185 1.00 0.00 C ATOM 0 H PHE A 68 7.814 3.421 -2.908 1.00 0.00 H new ATOM 0 HA PHE A 68 6.613 1.691 -4.752 1.00 0.00 H new ATOM 0 HB2 PHE A 68 5.755 4.437 -3.752 1.00 0.00 H new ATOM 0 HB3 PHE A 68 4.708 3.305 -4.586 1.00 0.00 H new ATOM 0 HD1 PHE A 68 5.723 0.753 -3.265 1.00 0.00 H new ATOM 0 HD2 PHE A 68 4.655 4.551 -1.658 1.00 0.00 H new ATOM 0 HE1 PHE A 68 5.169 -0.312 -1.122 1.00 0.00 H new ATOM 0 HE2 PHE A 68 4.101 3.488 0.487 1.00 0.00 H new ATOM 0 HZ PHE A 68 4.352 1.053 0.757 1.00 0.00 H new ATOM 979 N ILE A 69 6.434 2.770 -7.010 1.00 0.00 N ATOM 980 CA ILE A 69 6.554 3.280 -8.371 1.00 0.00 C ATOM 981 C ILE A 69 5.737 4.554 -8.554 1.00 0.00 C ATOM 982 O ILE A 69 4.510 4.535 -8.464 1.00 0.00 O ATOM 983 CB ILE A 69 6.094 2.236 -9.405 1.00 0.00 C ATOM 984 CG1 ILE A 69 7.007 1.009 -9.365 1.00 0.00 C ATOM 985 CG2 ILE A 69 6.076 2.844 -10.800 1.00 0.00 C ATOM 986 CD1 ILE A 69 6.506 -0.146 -10.203 1.00 0.00 C ATOM 0 H ILE A 69 5.898 1.906 -6.929 1.00 0.00 H new ATOM 0 HA ILE A 69 7.609 3.501 -8.534 1.00 0.00 H new ATOM 0 HB ILE A 69 5.081 1.920 -9.154 1.00 0.00 H new ATOM 0 HG12 ILE A 69 8.000 1.294 -9.711 1.00 0.00 H new ATOM 0 HG13 ILE A 69 7.112 0.678 -8.332 1.00 0.00 H new ATOM 0 HG21 ILE A 69 5.749 2.094 -11.520 1.00 0.00 H new ATOM 0 HG22 ILE A 69 5.389 3.690 -10.819 1.00 0.00 H new ATOM 0 HG23 ILE A 69 7.078 3.185 -11.061 1.00 0.00 H new ATOM 0 HD11 ILE A 69 7.203 -0.980 -10.127 1.00 0.00 H new ATOM 0 HD12 ILE A 69 5.526 -0.458 -9.843 1.00 0.00 H new ATOM 0 HD13 ILE A 69 6.427 0.167 -11.244 1.00 0.00 H new