USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 426 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 65 HIS : no HD1:sc= 0 X(o=-0.55,f=-0.59) USER MOD Set 1.2: A 67 TYR OH : rot 180:sc= -0.551 USER MOD Set 2.1: A 45 CYS SG : rot 137:sc= 2.44 USER MOD Set 2.2: A 48 CYS SG : rot -53:sc= -0.237 USER MOD Set 2.3: A 68 CYS SG : rot 180:sc= -0.749 USER MOD Set 2.4: A 71 HIS : no HD1:sc= -8.85! C(o=-7.4!,f=-9.7!) USER MOD Set 3.1: A 18 CYS SG : rot 163:sc= -1.26 USER MOD Set 3.2: A 21 CYS SG : rot -101:sc= -2.44 USER MOD Set 3.3: A 39 HIS : no HD1:sc= -5.44! C(o=-9.6!,f=-16!) USER MOD Set 3.4: A 42 CYS SG : rot 134:sc= -0.46! USER MOD Single : A 24 HIS : no HD1:sc= -0.918 K(o=-0.92,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 48:sc= -0.209 USER MOD Single : A 34 ASN : amide:sc= -0.137 X(o=-0.14,f=-0.14) USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0.0216 USER MOD Single : A 46 HIS : no HD1:sc= -3.12! K(o=-3.1!,f=-1.6) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc=0.000941 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 GLN : amide:sc= -0.118 K(o=-0.12,f=-2.3!) USER MOD Single : A 60 HIS : no HE2:sc= -4.63! C(o=-4.6!,f=-5.4!) USER MOD Single : A 70 GLN : amide:sc= -0.015 K(o=-0.015,f=-1.3) USER MOD Single : A 74 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD ----------------------------------------------------------------- ATOM 166 N ASP A 16 7.981 9.263 -4.013 1.00 0.00 N ATOM 167 CA ASP A 16 8.284 9.096 -2.596 1.00 0.00 C ATOM 168 C ASP A 16 7.102 9.527 -1.733 1.00 0.00 C ATOM 169 O ASP A 16 7.271 10.239 -0.742 1.00 0.00 O ATOM 170 CB ASP A 16 9.527 9.903 -2.220 1.00 0.00 C ATOM 171 CG ASP A 16 10.582 9.883 -3.309 1.00 0.00 C ATOM 172 OD1 ASP A 16 10.527 10.752 -4.204 1.00 0.00 O ATOM 173 OD2 ASP A 16 11.462 8.997 -3.267 1.00 0.00 O ATOM 0 HA ASP A 16 8.478 8.039 -2.413 1.00 0.00 H new ATOM 0 HB2 ASP A 16 9.239 10.934 -2.016 1.00 0.00 H new ATOM 0 HB3 ASP A 16 9.952 9.503 -1.299 1.00 0.00 H new ATOM 178 N LEU A 17 5.907 9.092 -2.116 1.00 0.00 N ATOM 179 CA LEU A 17 4.696 9.434 -1.378 1.00 0.00 C ATOM 180 C LEU A 17 3.907 8.180 -1.015 1.00 0.00 C ATOM 181 O LEU A 17 3.738 7.280 -1.839 1.00 0.00 O ATOM 182 CB LEU A 17 3.821 10.379 -2.203 1.00 0.00 C ATOM 183 CG LEU A 17 4.565 11.373 -3.097 1.00 0.00 C ATOM 184 CD1 LEU A 17 3.591 12.101 -4.010 1.00 0.00 C ATOM 185 CD2 LEU A 17 5.351 12.365 -2.252 1.00 0.00 C ATOM 0 H LEU A 17 5.750 8.502 -2.933 1.00 0.00 H new ATOM 0 HA LEU A 17 4.992 9.935 -0.456 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.163 9.778 -2.831 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.184 10.941 -1.520 1.00 0.00 H new ATOM 0 HG LEU A 17 5.268 10.819 -3.718 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.138 12.804 -4.639 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.073 11.378 -4.640 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.863 12.644 -3.407 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.874 13.064 -2.904 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.667 12.914 -1.605 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.076 11.828 -1.640 1.00 0.00 H new ATOM 197 N CYS A 18 3.425 8.128 0.222 1.00 0.00 N ATOM 198 CA CYS A 18 2.652 6.985 0.694 1.00 0.00 C ATOM 199 C CYS A 18 1.646 6.535 -0.361 1.00 0.00 C ATOM 200 O CYS A 18 1.193 7.333 -1.182 1.00 0.00 O ATOM 201 CB CYS A 18 1.923 7.338 1.992 1.00 0.00 C ATOM 202 SG CYS A 18 0.972 5.959 2.709 1.00 0.00 S ATOM 0 H CYS A 18 3.556 8.864 0.916 1.00 0.00 H new ATOM 0 HA CYS A 18 3.343 6.164 0.884 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.653 7.681 2.725 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.247 8.171 1.801 1.00 0.00 H new ATOM 0 HG CYS A 18 0.702 6.219 3.954 1.00 0.00 H new ATOM 207 N ALA A 19 1.300 5.252 -0.332 1.00 0.00 N ATOM 208 CA ALA A 19 0.346 4.697 -1.284 1.00 0.00 C ATOM 209 C ALA A 19 -1.053 4.626 -0.681 1.00 0.00 C ATOM 210 O ALA A 19 -2.053 4.670 -1.400 1.00 0.00 O ATOM 211 CB ALA A 19 0.797 3.316 -1.739 1.00 0.00 C ATOM 0 H ALA A 19 1.666 4.578 0.340 1.00 0.00 H new ATOM 0 HA ALA A 19 0.307 5.358 -2.150 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.075 2.913 -2.450 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.774 3.391 -2.217 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.865 2.653 -0.876 1.00 0.00 H new ATOM 217 N LEU A 20 -1.118 4.516 0.641 1.00 0.00 N ATOM 218 CA LEU A 20 -2.395 4.438 1.340 1.00 0.00 C ATOM 219 C LEU A 20 -3.201 5.718 1.145 1.00 0.00 C ATOM 220 O LEU A 20 -4.354 5.679 0.715 1.00 0.00 O ATOM 221 CB LEU A 20 -2.168 4.187 2.832 1.00 0.00 C ATOM 222 CG LEU A 20 -2.175 2.724 3.276 1.00 0.00 C ATOM 223 CD1 LEU A 20 -3.586 2.158 3.224 1.00 0.00 C ATOM 224 CD2 LEU A 20 -1.235 1.899 2.409 1.00 0.00 C ATOM 0 H LEU A 20 -0.301 4.479 1.250 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.961 3.606 0.920 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.210 4.626 3.112 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.938 4.719 3.391 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.823 2.675 4.306 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.572 1.116 3.543 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.233 2.732 3.887 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.966 2.220 2.204 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.253 0.860 2.739 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.556 1.955 1.369 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.221 2.290 2.497 1.00 0.00 H new ATOM 236 N CYS A 21 -2.587 6.853 1.463 1.00 0.00 N ATOM 237 CA CYS A 21 -3.245 8.146 1.322 1.00 0.00 C ATOM 238 C CYS A 21 -2.700 8.905 0.115 1.00 0.00 C ATOM 239 O CYS A 21 -3.457 9.350 -0.746 1.00 0.00 O ATOM 240 CB CYS A 21 -3.056 8.979 2.591 1.00 0.00 C ATOM 241 SG CYS A 21 -1.328 9.096 3.153 1.00 0.00 S ATOM 0 H CYS A 21 -1.633 6.903 1.821 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.309 7.969 1.167 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.438 9.984 2.413 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.658 8.546 3.390 1.00 0.00 H new ATOM 0 HG CYS A 21 -1.134 8.266 4.134 1.00 0.00 H new ATOM 246 N GLY A 22 -1.379 9.048 0.061 1.00 0.00 N ATOM 247 CA GLY A 22 -0.754 9.753 -1.043 1.00 0.00 C ATOM 248 C GLY A 22 -0.071 11.032 -0.602 1.00 0.00 C ATOM 249 O GLY A 22 -0.041 12.014 -1.342 1.00 0.00 O ATOM 0 H GLY A 22 -0.731 8.688 0.762 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.023 9.100 -1.520 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.509 9.988 -1.794 1.00 0.00 H new ATOM 253 N GLU A 23 0.477 11.021 0.609 1.00 0.00 N ATOM 254 CA GLU A 23 1.161 12.190 1.148 1.00 0.00 C ATOM 255 C GLU A 23 2.676 12.016 1.077 1.00 0.00 C ATOM 256 O GLU A 23 3.173 10.946 0.724 1.00 0.00 O ATOM 257 CB GLU A 23 0.732 12.437 2.596 1.00 0.00 C ATOM 258 CG GLU A 23 -0.772 12.386 2.802 1.00 0.00 C ATOM 259 CD GLU A 23 -1.472 13.635 2.302 1.00 0.00 C ATOM 260 OE1 GLU A 23 -1.188 14.059 1.163 1.00 0.00 O ATOM 261 OE2 GLU A 23 -2.305 14.187 3.051 1.00 0.00 O ATOM 0 H GLU A 23 0.461 10.216 1.235 1.00 0.00 H new ATOM 0 HA GLU A 23 0.883 13.053 0.542 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.204 11.693 3.238 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.101 13.412 2.914 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.176 11.516 2.285 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.985 12.254 3.863 1.00 0.00 H new ATOM 268 N HIS A 24 3.404 13.076 1.415 1.00 0.00 N ATOM 269 CA HIS A 24 4.862 13.041 1.390 1.00 0.00 C ATOM 270 C HIS A 24 5.400 12.083 2.449 1.00 0.00 C ATOM 271 O HIS A 24 4.835 11.961 3.536 1.00 0.00 O ATOM 272 CB HIS A 24 5.430 14.442 1.617 1.00 0.00 C ATOM 273 CG HIS A 24 6.748 14.669 0.943 1.00 0.00 C ATOM 274 ND1 HIS A 24 7.868 15.119 1.611 1.00 0.00 N ATOM 275 CD2 HIS A 24 7.123 14.505 -0.347 1.00 0.00 C ATOM 276 CE1 HIS A 24 8.873 15.223 0.761 1.00 0.00 C ATOM 277 NE2 HIS A 24 8.448 14.856 -0.434 1.00 0.00 N ATOM 0 H HIS A 24 3.008 13.969 1.709 1.00 0.00 H new ATOM 0 HA HIS A 24 5.176 12.684 0.409 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.714 15.179 1.254 1.00 0.00 H new ATOM 0 HB3 HIS A 24 5.545 14.610 2.688 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.497 14.162 -1.157 1.00 0.00 H new ATOM 0 HE1 HIS A 24 9.873 15.552 1.002 1.00 0.00 H new ATOM 0 HE2 HIS A 24 9.012 14.836 -1.284 1.00 0.00 H new ATOM 285 N LEU A 25 6.496 11.405 2.124 1.00 0.00 N ATOM 286 CA LEU A 25 7.111 10.457 3.046 1.00 0.00 C ATOM 287 C LEU A 25 8.447 10.985 3.558 1.00 0.00 C ATOM 288 O LEU A 25 9.074 11.835 2.925 1.00 0.00 O ATOM 289 CB LEU A 25 7.312 9.105 2.360 1.00 0.00 C ATOM 290 CG LEU A 25 6.039 8.370 1.940 1.00 0.00 C ATOM 291 CD1 LEU A 25 6.334 7.394 0.811 1.00 0.00 C ATOM 292 CD2 LEU A 25 5.426 7.643 3.128 1.00 0.00 C ATOM 0 H LEU A 25 6.977 11.495 1.229 1.00 0.00 H new ATOM 0 HA LEU A 25 6.442 10.329 3.897 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.929 9.258 1.474 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.875 8.459 3.033 1.00 0.00 H new ATOM 0 HG LEU A 25 5.320 9.106 1.579 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.416 6.880 0.525 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.727 7.939 -0.047 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.070 6.663 1.145 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.521 7.126 2.810 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.140 6.918 3.519 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.177 8.364 3.907 1.00 0.00 H new ATOM 304 N TYR A 26 8.879 10.474 4.706 1.00 0.00 N ATOM 305 CA TYR A 26 10.141 10.893 5.303 1.00 0.00 C ATOM 306 C TYR A 26 11.036 9.691 5.586 1.00 0.00 C ATOM 307 O TYR A 26 10.592 8.544 5.526 1.00 0.00 O ATOM 308 CB TYR A 26 9.885 11.669 6.596 1.00 0.00 C ATOM 309 CG TYR A 26 11.145 12.188 7.251 1.00 0.00 C ATOM 310 CD1 TYR A 26 11.877 13.218 6.673 1.00 0.00 C ATOM 311 CD2 TYR A 26 11.604 11.648 8.445 1.00 0.00 C ATOM 312 CE1 TYR A 26 13.029 13.696 7.267 1.00 0.00 C ATOM 313 CE2 TYR A 26 12.755 12.120 9.047 1.00 0.00 C ATOM 314 CZ TYR A 26 13.464 13.143 8.454 1.00 0.00 C ATOM 315 OH TYR A 26 14.611 13.615 9.050 1.00 0.00 O ATOM 0 H TYR A 26 8.373 9.769 5.242 1.00 0.00 H new ATOM 0 HA TYR A 26 10.651 11.543 4.592 1.00 0.00 H new ATOM 0 HB2 TYR A 26 9.225 12.509 6.381 1.00 0.00 H new ATOM 0 HB3 TYR A 26 9.360 11.023 7.299 1.00 0.00 H new ATOM 0 HD1 TYR A 26 11.540 13.652 5.744 1.00 0.00 H new ATOM 0 HD2 TYR A 26 11.052 10.845 8.911 1.00 0.00 H new ATOM 0 HE1 TYR A 26 13.586 14.498 6.805 1.00 0.00 H new ATOM 0 HE2 TYR A 26 13.097 11.690 9.977 1.00 0.00 H new ATOM 0 HH TYR A 26 14.777 13.119 9.879 1.00 0.00 H new ATOM 325 N VAL A 27 12.300 9.962 5.896 1.00 0.00 N ATOM 326 CA VAL A 27 13.258 8.904 6.191 1.00 0.00 C ATOM 327 C VAL A 27 12.641 7.837 7.088 1.00 0.00 C ATOM 328 O VAL A 27 12.539 6.670 6.705 1.00 0.00 O ATOM 329 CB VAL A 27 14.521 9.464 6.873 1.00 0.00 C ATOM 330 CG1 VAL A 27 15.561 8.369 7.053 1.00 0.00 C ATOM 331 CG2 VAL A 27 15.089 10.624 6.070 1.00 0.00 C ATOM 0 H VAL A 27 12.684 10.905 5.949 1.00 0.00 H new ATOM 0 HA VAL A 27 13.537 8.456 5.237 1.00 0.00 H new ATOM 0 HB VAL A 27 14.246 9.835 7.860 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.446 8.783 7.536 1.00 0.00 H new ATOM 0 HG12 VAL A 27 15.148 7.573 7.673 1.00 0.00 H new ATOM 0 HG13 VAL A 27 15.836 7.964 6.079 1.00 0.00 H new ATOM 0 HG21 VAL A 27 15.981 11.008 6.566 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.350 10.280 5.069 1.00 0.00 H new ATOM 0 HG23 VAL A 27 14.344 11.417 5.999 1.00 0.00 H new ATOM 341 N LEU A 28 12.229 8.243 8.284 1.00 0.00 N ATOM 342 CA LEU A 28 11.619 7.322 9.237 1.00 0.00 C ATOM 343 C LEU A 28 10.147 7.093 8.908 1.00 0.00 C ATOM 344 O LEU A 28 9.599 6.028 9.186 1.00 0.00 O ATOM 345 CB LEU A 28 11.757 7.865 10.660 1.00 0.00 C ATOM 346 CG LEU A 28 13.182 8.152 11.134 1.00 0.00 C ATOM 347 CD1 LEU A 28 13.174 8.690 12.556 1.00 0.00 C ATOM 348 CD2 LEU A 28 14.038 6.897 11.042 1.00 0.00 C ATOM 0 H LEU A 28 12.306 9.204 8.617 1.00 0.00 H new ATOM 0 HA LEU A 28 12.140 6.367 9.167 1.00 0.00 H new ATOM 0 HB2 LEU A 28 11.179 8.786 10.734 1.00 0.00 H new ATOM 0 HB3 LEU A 28 11.305 7.149 11.346 1.00 0.00 H new ATOM 0 HG LEU A 28 13.614 8.911 10.483 1.00 0.00 H new ATOM 0 HD11 LEU A 28 14.197 8.888 12.876 1.00 0.00 H new ATOM 0 HD12 LEU A 28 12.597 9.614 12.592 1.00 0.00 H new ATOM 0 HD13 LEU A 28 12.722 7.954 13.221 1.00 0.00 H new ATOM 0 HD21 LEU A 28 15.049 7.120 11.383 1.00 0.00 H new ATOM 0 HD22 LEU A 28 13.607 6.116 11.669 1.00 0.00 H new ATOM 0 HD23 LEU A 28 14.072 6.555 10.008 1.00 0.00 H new ATOM 360 N GLU A 29 9.515 8.101 8.314 1.00 0.00 N ATOM 361 CA GLU A 29 8.107 8.007 7.946 1.00 0.00 C ATOM 362 C GLU A 29 7.949 7.428 6.544 1.00 0.00 C ATOM 363 O GLU A 29 7.346 8.049 5.668 1.00 0.00 O ATOM 364 CB GLU A 29 7.447 9.386 8.018 1.00 0.00 C ATOM 365 CG GLU A 29 7.870 10.202 9.228 1.00 0.00 C ATOM 366 CD GLU A 29 7.060 11.474 9.386 1.00 0.00 C ATOM 367 OE1 GLU A 29 5.883 11.482 8.969 1.00 0.00 O ATOM 368 OE2 GLU A 29 7.603 12.460 9.925 1.00 0.00 O ATOM 0 H GLU A 29 9.955 8.990 8.078 1.00 0.00 H new ATOM 0 HA GLU A 29 7.616 7.339 8.653 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.689 9.943 7.113 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.364 9.261 8.036 1.00 0.00 H new ATOM 0 HG2 GLU A 29 7.764 9.594 10.127 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.926 10.457 9.139 1.00 0.00 H new ATOM 375 N ARG A 30 8.494 6.233 6.338 1.00 0.00 N ATOM 376 CA ARG A 30 8.415 5.570 5.043 1.00 0.00 C ATOM 377 C ARG A 30 8.727 4.082 5.174 1.00 0.00 C ATOM 378 O ARG A 30 9.774 3.700 5.699 1.00 0.00 O ATOM 379 CB ARG A 30 9.383 6.219 4.053 1.00 0.00 C ATOM 380 CG ARG A 30 10.812 5.715 4.178 1.00 0.00 C ATOM 381 CD ARG A 30 11.728 6.379 3.163 1.00 0.00 C ATOM 382 NE ARG A 30 13.131 6.305 3.561 1.00 0.00 N ATOM 383 CZ ARG A 30 13.859 5.196 3.485 1.00 0.00 C ATOM 384 NH1 ARG A 30 13.319 4.075 3.029 1.00 0.00 N ATOM 385 NH2 ARG A 30 15.130 5.208 3.867 1.00 0.00 N ATOM 0 H ARG A 30 8.995 5.705 7.052 1.00 0.00 H new ATOM 0 HA ARG A 30 7.397 5.679 4.669 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.029 6.035 3.039 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.373 7.299 4.203 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.181 5.910 5.185 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.832 4.635 4.035 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.601 5.900 2.192 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.440 7.423 3.043 1.00 0.00 H new ATOM 0 HE ARG A 30 13.577 7.151 3.917 1.00 0.00 H new ATOM 0 HH11 ARG A 30 12.342 4.062 2.735 1.00 0.00 H new ATOM 0 HH12 ARG A 30 13.880 3.225 2.972 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.549 6.069 4.219 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.688 4.356 3.808 1.00 0.00 H new ATOM 399 N LEU A 31 7.813 3.246 4.693 1.00 0.00 N ATOM 400 CA LEU A 31 7.989 1.800 4.757 1.00 0.00 C ATOM 401 C LEU A 31 8.281 1.225 3.374 1.00 0.00 C ATOM 402 O LEU A 31 7.366 0.988 2.584 1.00 0.00 O ATOM 403 CB LEU A 31 6.741 1.139 5.343 1.00 0.00 C ATOM 404 CG LEU A 31 6.671 1.072 6.869 1.00 0.00 C ATOM 405 CD1 LEU A 31 6.109 2.367 7.435 1.00 0.00 C ATOM 406 CD2 LEU A 31 5.828 -0.116 7.313 1.00 0.00 C ATOM 0 H LEU A 31 6.942 3.545 4.254 1.00 0.00 H new ATOM 0 HA LEU A 31 8.841 1.591 5.405 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.865 1.678 4.982 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.674 0.124 4.951 1.00 0.00 H new ATOM 0 HG LEU A 31 7.682 0.939 7.254 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.067 2.301 8.522 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.751 3.199 7.147 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.106 2.531 7.042 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.789 -0.148 8.402 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.818 -0.014 6.917 1.00 0.00 H new ATOM 0 HD23 LEU A 31 6.273 -1.038 6.939 1.00 0.00 H new ATOM 418 N CYS A 32 9.559 1.003 3.089 1.00 0.00 N ATOM 419 CA CYS A 32 9.971 0.454 1.802 1.00 0.00 C ATOM 420 C CYS A 32 9.538 -1.002 1.668 1.00 0.00 C ATOM 421 O CYS A 32 10.228 -1.911 2.128 1.00 0.00 O ATOM 422 CB CYS A 32 11.488 0.565 1.640 1.00 0.00 C ATOM 423 SG CYS A 32 12.431 -0.179 2.991 1.00 0.00 S ATOM 0 H CYS A 32 10.328 1.195 3.731 1.00 0.00 H new ATOM 0 HA CYS A 32 9.485 1.032 1.016 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.778 0.089 0.703 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.758 1.618 1.560 1.00 0.00 H new ATOM 0 HG CYS A 32 11.973 -1.371 3.235 1.00 0.00 H new ATOM 429 N VAL A 33 8.388 -1.216 1.035 1.00 0.00 N ATOM 430 CA VAL A 33 7.862 -2.561 0.840 1.00 0.00 C ATOM 431 C VAL A 33 7.563 -2.826 -0.631 1.00 0.00 C ATOM 432 O VAL A 33 6.819 -2.082 -1.268 1.00 0.00 O ATOM 433 CB VAL A 33 6.579 -2.786 1.662 1.00 0.00 C ATOM 434 CG1 VAL A 33 6.083 -4.215 1.499 1.00 0.00 C ATOM 435 CG2 VAL A 33 6.822 -2.462 3.128 1.00 0.00 C ATOM 0 H VAL A 33 7.804 -0.475 0.649 1.00 0.00 H new ATOM 0 HA VAL A 33 8.630 -3.254 1.182 1.00 0.00 H new ATOM 0 HB VAL A 33 5.807 -2.114 1.288 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.176 -4.355 2.087 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.867 -4.408 0.448 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.850 -4.908 1.845 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.905 -2.627 3.694 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.609 -3.107 3.518 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.126 -1.420 3.225 1.00 0.00 H new ATOM 445 N ASN A 34 8.148 -3.893 -1.165 1.00 0.00 N ATOM 446 CA ASN A 34 7.945 -4.258 -2.562 1.00 0.00 C ATOM 447 C ASN A 34 8.160 -3.055 -3.475 1.00 0.00 C ATOM 448 O ASN A 34 7.544 -2.948 -4.535 1.00 0.00 O ATOM 449 CB ASN A 34 6.536 -4.820 -2.765 1.00 0.00 C ATOM 450 CG ASN A 34 6.408 -6.248 -2.272 1.00 0.00 C ATOM 451 OD1 ASN A 34 7.176 -7.125 -2.668 1.00 0.00 O ATOM 452 ND2 ASN A 34 5.433 -6.489 -1.403 1.00 0.00 N ATOM 0 H ASN A 34 8.767 -4.520 -0.651 1.00 0.00 H new ATOM 0 HA ASN A 34 8.676 -5.024 -2.821 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.817 -4.191 -2.239 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.280 -4.780 -3.824 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.298 -7.431 -1.037 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.819 -5.732 -1.102 1.00 0.00 H new ATOM 459 N GLY A 35 9.041 -2.151 -3.056 1.00 0.00 N ATOM 460 CA GLY A 35 9.322 -0.967 -3.848 1.00 0.00 C ATOM 461 C GLY A 35 8.425 0.200 -3.485 1.00 0.00 C ATOM 462 O GLY A 35 8.812 1.359 -3.635 1.00 0.00 O ATOM 0 H GLY A 35 9.565 -2.217 -2.183 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.364 -0.678 -3.707 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.197 -1.202 -4.905 1.00 0.00 H new ATOM 466 N HIS A 36 7.223 -0.106 -3.008 1.00 0.00 N ATOM 467 CA HIS A 36 6.267 0.927 -2.624 1.00 0.00 C ATOM 468 C HIS A 36 6.493 1.366 -1.180 1.00 0.00 C ATOM 469 O HIS A 36 6.772 0.544 -0.307 1.00 0.00 O ATOM 470 CB HIS A 36 4.836 0.417 -2.797 1.00 0.00 C ATOM 471 CG HIS A 36 4.442 0.214 -4.227 1.00 0.00 C ATOM 472 ND1 HIS A 36 4.272 1.253 -5.117 1.00 0.00 N ATOM 473 CD2 HIS A 36 4.185 -0.919 -4.922 1.00 0.00 C ATOM 474 CE1 HIS A 36 3.926 0.769 -6.296 1.00 0.00 C ATOM 475 NE2 HIS A 36 3.867 -0.547 -6.205 1.00 0.00 N ATOM 0 H HIS A 36 6.888 -1.060 -2.878 1.00 0.00 H new ATOM 0 HA HIS A 36 6.418 1.788 -3.275 1.00 0.00 H new ATOM 0 HB2 HIS A 36 4.728 -0.526 -2.261 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.148 1.126 -2.336 1.00 0.00 H new ATOM 0 HD2 HIS A 36 4.223 -1.928 -4.539 1.00 0.00 H new ATOM 0 HE1 HIS A 36 3.725 1.351 -7.184 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.625 -1.184 -6.964 1.00 0.00 H new ATOM 483 N PHE A 37 6.370 2.667 -0.937 1.00 0.00 N ATOM 484 CA PHE A 37 6.563 3.215 0.401 1.00 0.00 C ATOM 485 C PHE A 37 5.222 3.537 1.054 1.00 0.00 C ATOM 486 O PHE A 37 4.262 3.908 0.378 1.00 0.00 O ATOM 487 CB PHE A 37 7.428 4.475 0.339 1.00 0.00 C ATOM 488 CG PHE A 37 8.747 4.263 -0.349 1.00 0.00 C ATOM 489 CD1 PHE A 37 8.805 4.076 -1.720 1.00 0.00 C ATOM 490 CD2 PHE A 37 9.927 4.251 0.376 1.00 0.00 C ATOM 491 CE1 PHE A 37 10.017 3.881 -2.357 1.00 0.00 C ATOM 492 CE2 PHE A 37 11.142 4.058 -0.255 1.00 0.00 C ATOM 493 CZ PHE A 37 11.186 3.871 -1.623 1.00 0.00 C ATOM 0 H PHE A 37 6.138 3.361 -1.648 1.00 0.00 H new ATOM 0 HA PHE A 37 7.071 2.463 1.005 1.00 0.00 H new ATOM 0 HB2 PHE A 37 6.878 5.259 -0.181 1.00 0.00 H new ATOM 0 HB3 PHE A 37 7.609 4.832 1.353 1.00 0.00 H new ATOM 0 HD1 PHE A 37 7.893 4.083 -2.299 1.00 0.00 H new ATOM 0 HD2 PHE A 37 9.898 4.394 1.446 1.00 0.00 H new ATOM 0 HE1 PHE A 37 10.049 3.737 -3.427 1.00 0.00 H new ATOM 0 HE2 PHE A 37 12.056 4.053 0.321 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.134 3.717 -2.118 1.00 0.00 H new ATOM 503 N PHE A 38 5.164 3.392 2.374 1.00 0.00 N ATOM 504 CA PHE A 38 3.941 3.666 3.120 1.00 0.00 C ATOM 505 C PHE A 38 4.261 4.217 4.506 1.00 0.00 C ATOM 506 O PHE A 38 5.350 3.996 5.038 1.00 0.00 O ATOM 507 CB PHE A 38 3.100 2.394 3.247 1.00 0.00 C ATOM 508 CG PHE A 38 3.031 1.592 1.978 1.00 0.00 C ATOM 509 CD1 PHE A 38 4.069 0.747 1.620 1.00 0.00 C ATOM 510 CD2 PHE A 38 1.929 1.685 1.144 1.00 0.00 C ATOM 511 CE1 PHE A 38 4.008 0.007 0.454 1.00 0.00 C ATOM 512 CE2 PHE A 38 1.863 0.948 -0.024 1.00 0.00 C ATOM 513 CZ PHE A 38 2.904 0.109 -0.369 1.00 0.00 C ATOM 0 H PHE A 38 5.949 3.086 2.949 1.00 0.00 H new ATOM 0 HA PHE A 38 3.372 4.417 2.572 1.00 0.00 H new ATOM 0 HB2 PHE A 38 3.515 1.771 4.039 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.089 2.665 3.552 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.936 0.666 2.259 1.00 0.00 H new ATOM 0 HD2 PHE A 38 1.112 2.340 1.409 1.00 0.00 H new ATOM 0 HE1 PHE A 38 4.823 -0.650 0.187 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.998 1.028 -0.666 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.855 -0.467 -1.281 1.00 0.00 H new ATOM 523 N HIS A 39 3.305 4.936 5.086 1.00 0.00 N ATOM 524 CA HIS A 39 3.485 5.519 6.411 1.00 0.00 C ATOM 525 C HIS A 39 3.454 4.440 7.489 1.00 0.00 C ATOM 526 O HIS A 39 2.853 3.382 7.304 1.00 0.00 O ATOM 527 CB HIS A 39 2.399 6.560 6.684 1.00 0.00 C ATOM 528 CG HIS A 39 2.474 7.755 5.784 1.00 0.00 C ATOM 529 ND1 HIS A 39 1.432 8.151 4.972 1.00 0.00 N ATOM 530 CD2 HIS A 39 3.473 8.642 5.571 1.00 0.00 C ATOM 531 CE1 HIS A 39 1.789 9.230 4.297 1.00 0.00 C ATOM 532 NE2 HIS A 39 3.023 9.548 4.643 1.00 0.00 N ATOM 0 H HIS A 39 2.399 5.129 4.660 1.00 0.00 H new ATOM 0 HA HIS A 39 4.460 6.005 6.437 1.00 0.00 H new ATOM 0 HB2 HIS A 39 1.421 6.091 6.571 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.476 6.890 7.720 1.00 0.00 H new ATOM 0 HD2 HIS A 39 4.444 8.638 6.043 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.176 9.761 3.584 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.555 10.339 4.280 1.00 0.00 H new ATOM 540 N ARG A 40 4.107 4.715 8.613 1.00 0.00 N ATOM 541 CA ARG A 40 4.156 3.766 9.720 1.00 0.00 C ATOM 542 C ARG A 40 2.786 3.625 10.376 1.00 0.00 C ATOM 543 O ARG A 40 2.506 2.629 11.043 1.00 0.00 O ATOM 544 CB ARG A 40 5.187 4.213 10.758 1.00 0.00 C ATOM 545 CG ARG A 40 6.622 4.140 10.262 1.00 0.00 C ATOM 546 CD ARG A 40 7.272 2.816 10.633 1.00 0.00 C ATOM 547 NE ARG A 40 8.492 2.572 9.867 1.00 0.00 N ATOM 548 CZ ARG A 40 9.192 1.445 9.940 1.00 0.00 C ATOM 549 NH1 ARG A 40 8.796 0.465 10.740 1.00 0.00 N ATOM 550 NH2 ARG A 40 10.292 1.298 9.212 1.00 0.00 N ATOM 0 H ARG A 40 4.609 5.587 8.782 1.00 0.00 H new ATOM 0 HA ARG A 40 4.450 2.795 9.321 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.967 5.237 11.058 1.00 0.00 H new ATOM 0 HB3 ARG A 40 5.087 3.592 11.648 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.641 4.265 9.179 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.198 4.962 10.688 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.506 2.812 11.698 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.566 2.004 10.459 1.00 0.00 H new ATOM 0 HE ARG A 40 8.824 3.307 9.242 1.00 0.00 H new ATOM 0 HH11 ARG A 40 7.952 0.575 11.302 1.00 0.00 H new ATOM 0 HH12 ARG A 40 9.336 -0.399 10.794 1.00 0.00 H new ATOM 0 HH21 ARG A 40 10.600 2.050 8.596 1.00 0.00 H new ATOM 0 HH22 ARG A 40 10.829 0.433 9.268 1.00 0.00 H new ATOM 564 N SER A 41 1.937 4.629 10.182 1.00 0.00 N ATOM 565 CA SER A 41 0.597 4.619 10.759 1.00 0.00 C ATOM 566 C SER A 41 -0.416 4.054 9.769 1.00 0.00 C ATOM 567 O SER A 41 -1.312 3.297 10.143 1.00 0.00 O ATOM 568 CB SER A 41 0.188 6.034 11.174 1.00 0.00 C ATOM 569 OG SER A 41 0.623 6.991 10.224 1.00 0.00 O ATOM 0 H SER A 41 2.153 5.459 9.630 1.00 0.00 H new ATOM 0 HA SER A 41 0.612 3.979 11.641 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.896 6.087 11.278 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.613 6.267 12.150 1.00 0.00 H new ATOM 0 HG SER A 41 0.348 7.886 10.512 1.00 0.00 H new ATOM 575 N CYS A 42 -0.268 4.428 8.502 1.00 0.00 N ATOM 576 CA CYS A 42 -1.170 3.961 7.456 1.00 0.00 C ATOM 577 C CYS A 42 -1.066 2.448 7.284 1.00 0.00 C ATOM 578 O CYS A 42 -2.069 1.736 7.332 1.00 0.00 O ATOM 579 CB CYS A 42 -0.853 4.658 6.132 1.00 0.00 C ATOM 580 SG CYS A 42 -1.060 6.467 6.176 1.00 0.00 S ATOM 0 H CYS A 42 0.468 5.053 8.175 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.189 4.206 7.754 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.174 4.427 5.849 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.498 4.248 5.354 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.034 7.035 5.616 1.00 0.00 H new ATOM 585 N PHE A 43 0.156 1.963 7.085 1.00 0.00 N ATOM 586 CA PHE A 43 0.392 0.535 6.906 1.00 0.00 C ATOM 587 C PHE A 43 -0.186 -0.262 8.072 1.00 0.00 C ATOM 588 O PHE A 43 0.447 -0.398 9.119 1.00 0.00 O ATOM 589 CB PHE A 43 1.891 0.257 6.776 1.00 0.00 C ATOM 590 CG PHE A 43 2.201 -1.074 6.153 1.00 0.00 C ATOM 591 CD1 PHE A 43 1.721 -1.393 4.893 1.00 0.00 C ATOM 592 CD2 PHE A 43 2.974 -2.006 6.827 1.00 0.00 C ATOM 593 CE1 PHE A 43 2.005 -2.617 4.318 1.00 0.00 C ATOM 594 CE2 PHE A 43 3.262 -3.232 6.257 1.00 0.00 C ATOM 595 CZ PHE A 43 2.777 -3.537 5.000 1.00 0.00 C ATOM 0 H PHE A 43 0.998 2.538 7.044 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.109 0.221 5.991 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.348 1.045 6.177 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.348 0.302 7.765 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.118 -0.677 4.354 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.356 -1.772 7.810 1.00 0.00 H new ATOM 0 HE1 PHE A 43 1.623 -2.854 3.336 1.00 0.00 H new ATOM 0 HE2 PHE A 43 3.865 -3.950 6.793 1.00 0.00 H new ATOM 0 HZ PHE A 43 3.001 -4.493 4.551 1.00 0.00 H new ATOM 605 N ARG A 44 -1.392 -0.787 7.881 1.00 0.00 N ATOM 606 CA ARG A 44 -2.057 -1.569 8.917 1.00 0.00 C ATOM 607 C ARG A 44 -2.767 -2.777 8.314 1.00 0.00 C ATOM 608 O ARG A 44 -2.845 -2.920 7.093 1.00 0.00 O ATOM 609 CB ARG A 44 -3.062 -0.700 9.676 1.00 0.00 C ATOM 610 CG ARG A 44 -2.442 0.533 10.312 1.00 0.00 C ATOM 611 CD ARG A 44 -3.506 1.469 10.865 1.00 0.00 C ATOM 612 NE ARG A 44 -2.940 2.468 11.768 1.00 0.00 N ATOM 613 CZ ARG A 44 -3.539 3.617 12.060 1.00 0.00 C ATOM 614 NH1 ARG A 44 -4.714 3.911 11.523 1.00 0.00 N ATOM 615 NH2 ARG A 44 -2.961 4.475 12.891 1.00 0.00 N ATOM 0 H ARG A 44 -1.928 -0.685 7.019 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.297 -1.925 9.612 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.850 -0.388 8.991 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.535 -1.301 10.453 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.769 0.231 11.114 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.840 1.061 9.573 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -4.012 1.971 10.040 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -4.261 0.888 11.395 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.036 2.273 12.198 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.161 3.254 10.883 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.171 4.794 11.749 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.056 4.252 13.306 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.421 5.357 13.115 1.00 0.00 H new ATOM 629 N CYS A 45 -3.283 -3.646 9.177 1.00 0.00 N ATOM 630 CA CYS A 45 -3.985 -4.843 8.731 1.00 0.00 C ATOM 631 C CYS A 45 -5.124 -4.483 7.780 1.00 0.00 C ATOM 632 O CYS A 45 -5.528 -3.323 7.689 1.00 0.00 O ATOM 633 CB CYS A 45 -4.534 -5.615 9.932 1.00 0.00 C ATOM 634 SG CYS A 45 -5.132 -7.288 9.531 1.00 0.00 S ATOM 0 H CYS A 45 -3.228 -3.543 10.190 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.274 -5.473 8.197 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.753 -5.692 10.689 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.351 -5.045 10.374 1.00 0.00 H new ATOM 0 HG CYS A 45 -4.722 -8.124 10.438 1.00 0.00 H new ATOM 639 N HIS A 46 -5.637 -5.485 7.074 1.00 0.00 N ATOM 640 CA HIS A 46 -6.729 -5.275 6.131 1.00 0.00 C ATOM 641 C HIS A 46 -8.052 -5.763 6.715 1.00 0.00 C ATOM 642 O HIS A 46 -9.108 -5.611 6.100 1.00 0.00 O ATOM 643 CB HIS A 46 -6.442 -5.999 4.815 1.00 0.00 C ATOM 644 CG HIS A 46 -7.584 -5.960 3.848 1.00 0.00 C ATOM 645 ND1 HIS A 46 -7.631 -5.099 2.773 1.00 0.00 N ATOM 646 CD2 HIS A 46 -8.726 -6.686 3.797 1.00 0.00 C ATOM 647 CE1 HIS A 46 -8.754 -5.294 2.104 1.00 0.00 C ATOM 648 NE2 HIS A 46 -9.436 -6.252 2.705 1.00 0.00 N ATOM 0 H HIS A 46 -5.314 -6.450 7.137 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.809 -4.205 5.938 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -5.565 -5.551 4.347 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.193 -7.038 5.029 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -9.023 -7.462 4.487 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -9.062 -4.761 1.217 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -10.343 -6.611 2.406 1.00 0.00 H new ATOM 656 N THR A 47 -7.988 -6.350 7.906 1.00 0.00 N ATOM 657 CA THR A 47 -9.179 -6.862 8.571 1.00 0.00 C ATOM 658 C THR A 47 -9.401 -6.169 9.911 1.00 0.00 C ATOM 659 O THR A 47 -10.538 -5.977 10.341 1.00 0.00 O ATOM 660 CB THR A 47 -9.085 -8.382 8.801 1.00 0.00 C ATOM 661 OG1 THR A 47 -9.271 -9.077 7.564 1.00 0.00 O ATOM 662 CG2 THR A 47 -10.127 -8.842 9.809 1.00 0.00 C ATOM 0 H THR A 47 -7.123 -6.483 8.430 1.00 0.00 H new ATOM 0 HA THR A 47 -10.023 -6.654 7.913 1.00 0.00 H new ATOM 0 HB THR A 47 -8.095 -8.607 9.198 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.208 -10.043 7.719 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.041 -9.919 9.955 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.964 -8.333 10.759 1.00 0.00 H new ATOM 0 HG23 THR A 47 -11.123 -8.605 9.436 1.00 0.00 H new ATOM 670 N CYS A 48 -8.307 -5.795 10.566 1.00 0.00 N ATOM 671 CA CYS A 48 -8.381 -5.123 11.857 1.00 0.00 C ATOM 672 C CYS A 48 -7.682 -3.767 11.806 1.00 0.00 C ATOM 673 O CYS A 48 -7.739 -2.992 12.760 1.00 0.00 O ATOM 674 CB CYS A 48 -7.751 -5.993 12.946 1.00 0.00 C ATOM 675 SG CYS A 48 -6.009 -6.429 12.634 1.00 0.00 S ATOM 0 H CYS A 48 -7.358 -5.946 10.223 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.433 -4.961 12.094 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.818 -5.469 13.899 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -8.332 -6.910 13.045 1.00 0.00 H new ATOM 0 HG CYS A 48 -5.899 -6.955 11.450 1.00 0.00 H new ATOM 680 N GLU A 49 -7.022 -3.490 10.686 1.00 0.00 N ATOM 681 CA GLU A 49 -6.311 -2.229 10.511 1.00 0.00 C ATOM 682 C GLU A 49 -5.394 -1.952 11.699 1.00 0.00 C ATOM 683 O GLU A 49 -5.435 -0.872 12.289 1.00 0.00 O ATOM 684 CB GLU A 49 -7.304 -1.078 10.339 1.00 0.00 C ATOM 685 CG GLU A 49 -8.363 -1.340 9.282 1.00 0.00 C ATOM 686 CD GLU A 49 -9.601 -2.008 9.849 1.00 0.00 C ATOM 687 OE1 GLU A 49 -10.104 -1.540 10.891 1.00 0.00 O ATOM 688 OE2 GLU A 49 -10.066 -3.000 9.249 1.00 0.00 O ATOM 0 H GLU A 49 -6.965 -4.121 9.887 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.699 -2.308 9.613 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.795 -0.887 11.293 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.756 -0.173 10.076 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -8.646 -0.397 8.815 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -7.941 -1.970 8.499 1.00 0.00 H new ATOM 695 N ALA A 50 -4.569 -2.934 12.045 1.00 0.00 N ATOM 696 CA ALA A 50 -3.642 -2.797 13.161 1.00 0.00 C ATOM 697 C ALA A 50 -2.221 -2.545 12.666 1.00 0.00 C ATOM 698 O ALA A 50 -1.744 -3.214 11.749 1.00 0.00 O ATOM 699 CB ALA A 50 -3.685 -4.039 14.039 1.00 0.00 C ATOM 0 H ALA A 50 -4.524 -3.834 11.568 1.00 0.00 H new ATOM 0 HA ALA A 50 -3.950 -1.936 13.754 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -2.988 -3.923 14.869 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -4.694 -4.174 14.429 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.405 -4.912 13.449 1.00 0.00 H new ATOM 705 N THR A 51 -1.550 -1.575 13.279 1.00 0.00 N ATOM 706 CA THR A 51 -0.185 -1.233 12.900 1.00 0.00 C ATOM 707 C THR A 51 0.643 -2.486 12.637 1.00 0.00 C ATOM 708 O THR A 51 1.086 -3.157 13.570 1.00 0.00 O ATOM 709 CB THR A 51 0.508 -0.394 13.990 1.00 0.00 C ATOM 710 OG1 THR A 51 -0.322 0.714 14.356 1.00 0.00 O ATOM 711 CG2 THR A 51 1.857 0.116 13.505 1.00 0.00 C ATOM 0 H THR A 51 -1.930 -1.012 14.040 1.00 0.00 H new ATOM 0 HA THR A 51 -0.250 -0.644 11.985 1.00 0.00 H new ATOM 0 HB THR A 51 0.669 -1.031 14.860 1.00 0.00 H new ATOM 0 HG1 THR A 51 0.124 1.242 15.051 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.327 0.706 14.292 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.497 -0.730 13.254 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.715 0.738 12.621 1.00 0.00 H new ATOM 719 N LEU A 52 0.849 -2.797 11.362 1.00 0.00 N ATOM 720 CA LEU A 52 1.625 -3.970 10.976 1.00 0.00 C ATOM 721 C LEU A 52 3.115 -3.735 11.200 1.00 0.00 C ATOM 722 O LEU A 52 3.789 -3.121 10.373 1.00 0.00 O ATOM 723 CB LEU A 52 1.367 -4.316 9.508 1.00 0.00 C ATOM 724 CG LEU A 52 -0.077 -4.663 9.144 1.00 0.00 C ATOM 725 CD1 LEU A 52 -0.206 -4.909 7.649 1.00 0.00 C ATOM 726 CD2 LEU A 52 -0.548 -5.878 9.929 1.00 0.00 C ATOM 0 H LEU A 52 0.489 -2.253 10.578 1.00 0.00 H new ATOM 0 HA LEU A 52 1.310 -4.805 11.601 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.682 -3.471 8.896 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.002 -5.160 9.237 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.711 -3.817 9.408 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.240 -5.155 7.409 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.090 -4.011 7.106 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.440 -5.738 7.360 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.578 -6.110 9.657 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.090 -6.731 9.697 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.494 -5.665 10.997 1.00 0.00 H new ATOM 738 N TRP A 53 3.624 -4.230 12.323 1.00 0.00 N ATOM 739 CA TRP A 53 5.036 -4.075 12.655 1.00 0.00 C ATOM 740 C TRP A 53 5.910 -4.885 11.704 1.00 0.00 C ATOM 741 O TRP A 53 5.473 -5.869 11.106 1.00 0.00 O ATOM 742 CB TRP A 53 5.292 -4.511 14.099 1.00 0.00 C ATOM 743 CG TRP A 53 4.147 -4.215 15.020 1.00 0.00 C ATOM 744 CD1 TRP A 53 3.046 -4.994 15.236 1.00 0.00 C ATOM 745 CD2 TRP A 53 3.990 -3.058 15.848 1.00 0.00 C ATOM 746 NE1 TRP A 53 2.214 -4.390 16.148 1.00 0.00 N ATOM 747 CE2 TRP A 53 2.771 -3.202 16.539 1.00 0.00 C ATOM 748 CE3 TRP A 53 4.762 -1.915 16.075 1.00 0.00 C ATOM 749 CZ2 TRP A 53 2.308 -2.245 17.439 1.00 0.00 C ATOM 750 CZ3 TRP A 53 4.301 -0.966 16.967 1.00 0.00 C ATOM 751 CH2 TRP A 53 3.084 -1.136 17.641 1.00 0.00 C ATOM 0 H TRP A 53 3.081 -4.742 13.018 1.00 0.00 H new ATOM 0 HA TRP A 53 5.296 -3.022 12.549 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.496 -5.582 14.117 1.00 0.00 H new ATOM 0 HB3 TRP A 53 6.186 -4.010 14.469 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.857 -5.945 14.760 1.00 0.00 H new ATOM 0 HE1 TRP A 53 1.326 -4.766 16.480 1.00 0.00 H new ATOM 0 HE3 TRP A 53 5.702 -1.776 15.562 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 1.370 -2.374 17.959 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 4.888 -0.078 17.148 1.00 0.00 H new ATOM 0 HH2 TRP A 53 2.752 -0.377 18.334 1.00 0.00 H new ATOM 762 N PRO A 54 7.176 -4.465 11.560 1.00 0.00 N ATOM 763 CA PRO A 54 8.138 -5.139 10.683 1.00 0.00 C ATOM 764 C PRO A 54 8.550 -6.507 11.216 1.00 0.00 C ATOM 765 O PRO A 54 9.449 -7.150 10.676 1.00 0.00 O ATOM 766 CB PRO A 54 9.337 -4.186 10.673 1.00 0.00 C ATOM 767 CG PRO A 54 9.235 -3.437 11.957 1.00 0.00 C ATOM 768 CD PRO A 54 7.765 -3.301 12.242 1.00 0.00 C ATOM 0 HA PRO A 54 7.721 -5.333 9.695 1.00 0.00 H new ATOM 0 HB2 PRO A 54 10.277 -4.733 10.607 1.00 0.00 H new ATOM 0 HB3 PRO A 54 9.300 -3.512 9.817 1.00 0.00 H new ATOM 0 HG2 PRO A 54 9.741 -3.971 12.761 1.00 0.00 H new ATOM 0 HG3 PRO A 54 9.709 -2.459 11.877 1.00 0.00 H new ATOM 0 HD2 PRO A 54 7.560 -3.316 13.312 1.00 0.00 H new ATOM 0 HD3 PRO A 54 7.366 -2.364 11.855 1.00 0.00 H new ATOM 776 N GLY A 55 7.885 -6.946 12.281 1.00 0.00 N ATOM 777 CA GLY A 55 8.197 -8.236 12.869 1.00 0.00 C ATOM 778 C GLY A 55 6.961 -8.961 13.363 1.00 0.00 C ATOM 779 O GLY A 55 6.991 -9.615 14.405 1.00 0.00 O ATOM 0 H GLY A 55 7.137 -6.432 12.746 1.00 0.00 H new ATOM 0 HA2 GLY A 55 8.707 -8.855 12.131 1.00 0.00 H new ATOM 0 HA3 GLY A 55 8.889 -8.096 13.700 1.00 0.00 H new ATOM 783 N GLY A 56 5.869 -8.845 12.614 1.00 0.00 N ATOM 784 CA GLY A 56 4.632 -9.499 12.999 1.00 0.00 C ATOM 785 C GLY A 56 3.529 -9.301 11.977 1.00 0.00 C ATOM 786 O GLY A 56 2.412 -8.917 12.326 1.00 0.00 O ATOM 0 H GLY A 56 5.819 -8.310 11.747 1.00 0.00 H new ATOM 0 HA2 GLY A 56 4.814 -10.566 13.130 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.304 -9.110 13.963 1.00 0.00 H new ATOM 790 N TYR A 57 3.842 -9.561 10.713 1.00 0.00 N ATOM 791 CA TYR A 57 2.871 -9.405 9.637 1.00 0.00 C ATOM 792 C TYR A 57 3.263 -10.242 8.424 1.00 0.00 C ATOM 793 O TYR A 57 4.408 -10.674 8.298 1.00 0.00 O ATOM 794 CB TYR A 57 2.752 -7.933 9.239 1.00 0.00 C ATOM 795 CG TYR A 57 3.856 -7.464 8.320 1.00 0.00 C ATOM 796 CD1 TYR A 57 5.163 -7.344 8.776 1.00 0.00 C ATOM 797 CD2 TYR A 57 3.594 -7.140 6.994 1.00 0.00 C ATOM 798 CE1 TYR A 57 6.176 -6.915 7.941 1.00 0.00 C ATOM 799 CE2 TYR A 57 4.600 -6.711 6.151 1.00 0.00 C ATOM 800 CZ TYR A 57 5.889 -6.599 6.629 1.00 0.00 C ATOM 801 OH TYR A 57 6.895 -6.172 5.792 1.00 0.00 O ATOM 0 H TYR A 57 4.761 -9.881 10.408 1.00 0.00 H new ATOM 0 HA TYR A 57 1.905 -9.755 10.000 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.791 -7.774 8.750 1.00 0.00 H new ATOM 0 HB3 TYR A 57 2.756 -7.320 10.140 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.391 -7.591 9.802 1.00 0.00 H new ATOM 0 HD2 TYR A 57 2.586 -7.225 6.616 1.00 0.00 H new ATOM 0 HE1 TYR A 57 7.186 -6.827 8.313 1.00 0.00 H new ATOM 0 HE2 TYR A 57 4.379 -6.465 5.123 1.00 0.00 H new ATOM 0 HH TYR A 57 6.526 -5.992 4.902 1.00 0.00 H new ATOM 811 N GLU A 58 2.302 -10.466 7.532 1.00 0.00 N ATOM 812 CA GLU A 58 2.547 -11.251 6.328 1.00 0.00 C ATOM 813 C GLU A 58 1.593 -10.843 5.209 1.00 0.00 C ATOM 814 O GLU A 58 0.441 -10.490 5.460 1.00 0.00 O ATOM 815 CB GLU A 58 2.392 -12.744 6.625 1.00 0.00 C ATOM 816 CG GLU A 58 3.651 -13.388 7.180 1.00 0.00 C ATOM 817 CD GLU A 58 3.482 -14.873 7.438 1.00 0.00 C ATOM 818 OE1 GLU A 58 2.621 -15.236 8.267 1.00 0.00 O ATOM 819 OE2 GLU A 58 4.210 -15.671 6.812 1.00 0.00 O ATOM 0 H GLU A 58 1.348 -10.115 7.621 1.00 0.00 H new ATOM 0 HA GLU A 58 3.568 -11.057 6.001 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.579 -12.882 7.338 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.103 -13.260 5.709 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.472 -13.236 6.479 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.929 -12.891 8.109 1.00 0.00 H new ATOM 826 N GLN A 59 2.082 -10.893 3.974 1.00 0.00 N ATOM 827 CA GLN A 59 1.274 -10.527 2.817 1.00 0.00 C ATOM 828 C GLN A 59 0.773 -11.769 2.088 1.00 0.00 C ATOM 829 O GLN A 59 1.544 -12.468 1.429 1.00 0.00 O ATOM 830 CB GLN A 59 2.083 -9.650 1.860 1.00 0.00 C ATOM 831 CG GLN A 59 1.389 -9.399 0.531 1.00 0.00 C ATOM 832 CD GLN A 59 2.367 -9.160 -0.602 1.00 0.00 C ATOM 833 OE1 GLN A 59 3.577 -9.319 -0.438 1.00 0.00 O ATOM 834 NE2 GLN A 59 1.847 -8.776 -1.762 1.00 0.00 N ATOM 0 H GLN A 59 3.034 -11.183 3.749 1.00 0.00 H new ATOM 0 HA GLN A 59 0.411 -9.964 3.172 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.286 -8.693 2.341 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.047 -10.124 1.673 1.00 0.00 H new ATOM 0 HG2 GLN A 59 0.759 -10.254 0.287 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.731 -8.535 0.626 1.00 0.00 H new ATOM 0 HE21 GLN A 59 0.838 -8.656 -1.854 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.456 -8.601 -2.561 1.00 0.00 H new ATOM 843 N HIS A 60 -0.523 -12.039 2.210 1.00 0.00 N ATOM 844 CA HIS A 60 -1.126 -13.198 1.562 1.00 0.00 C ATOM 845 C HIS A 60 -0.951 -13.127 0.048 1.00 0.00 C ATOM 846 O HIS A 60 -1.228 -12.109 -0.586 1.00 0.00 O ATOM 847 CB HIS A 60 -2.612 -13.288 1.911 1.00 0.00 C ATOM 848 CG HIS A 60 -3.197 -14.650 1.696 1.00 0.00 C ATOM 849 ND1 HIS A 60 -4.046 -14.948 0.651 1.00 0.00 N ATOM 850 CD2 HIS A 60 -3.049 -15.797 2.398 1.00 0.00 C ATOM 851 CE1 HIS A 60 -4.396 -16.220 0.721 1.00 0.00 C ATOM 852 NE2 HIS A 60 -3.805 -16.758 1.773 1.00 0.00 N ATOM 0 H HIS A 60 -1.175 -11.471 2.751 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.619 -14.091 1.927 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.750 -13.003 2.954 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.163 -12.566 1.308 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -4.355 -14.290 -0.064 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.448 -15.932 3.285 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -5.054 -16.733 0.035 1.00 0.00 H new ATOM 860 N PRO A 61 -0.478 -14.232 -0.547 1.00 0.00 N ATOM 861 CA PRO A 61 -0.255 -14.320 -1.993 1.00 0.00 C ATOM 862 C PRO A 61 -1.560 -14.336 -2.781 1.00 0.00 C ATOM 863 O PRO A 61 -1.578 -14.042 -3.976 1.00 0.00 O ATOM 864 CB PRO A 61 0.486 -15.649 -2.158 1.00 0.00 C ATOM 865 CG PRO A 61 0.075 -16.460 -0.977 1.00 0.00 C ATOM 866 CD PRO A 61 -0.126 -15.482 0.147 1.00 0.00 C ATOM 0 HA PRO A 61 0.296 -13.460 -2.373 1.00 0.00 H new ATOM 0 HB2 PRO A 61 0.213 -16.142 -3.091 1.00 0.00 H new ATOM 0 HB3 PRO A 61 1.566 -15.500 -2.180 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -0.842 -17.012 -1.183 1.00 0.00 H new ATOM 0 HG3 PRO A 61 0.839 -17.195 -0.723 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -0.919 -15.804 0.822 1.00 0.00 H new ATOM 0 HD3 PRO A 61 0.777 -15.368 0.747 1.00 0.00 H new ATOM 874 N GLY A 62 -2.651 -14.680 -2.104 1.00 0.00 N ATOM 875 CA GLY A 62 -3.946 -14.727 -2.758 1.00 0.00 C ATOM 876 C GLY A 62 -4.334 -13.397 -3.372 1.00 0.00 C ATOM 877 O GLY A 62 -3.899 -13.065 -4.475 1.00 0.00 O ATOM 0 H GLY A 62 -2.661 -14.927 -1.114 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -3.930 -15.491 -3.535 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -4.705 -15.025 -2.034 1.00 0.00 H new ATOM 881 N ASP A 63 -5.154 -12.634 -2.658 1.00 0.00 N ATOM 882 CA ASP A 63 -5.602 -11.332 -3.140 1.00 0.00 C ATOM 883 C ASP A 63 -4.412 -10.427 -3.444 1.00 0.00 C ATOM 884 O ASP A 63 -4.394 -9.727 -4.456 1.00 0.00 O ATOM 885 CB ASP A 63 -6.513 -10.668 -2.108 1.00 0.00 C ATOM 886 CG ASP A 63 -7.858 -11.358 -1.993 1.00 0.00 C ATOM 887 OD1 ASP A 63 -7.877 -12.593 -1.811 1.00 0.00 O ATOM 888 OD2 ASP A 63 -8.892 -10.663 -2.085 1.00 0.00 O ATOM 0 H ASP A 63 -5.522 -12.894 -1.743 1.00 0.00 H new ATOM 0 HA ASP A 63 -6.163 -11.486 -4.062 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -6.021 -10.674 -1.136 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -6.666 -9.624 -2.381 1.00 0.00 H new ATOM 893 N GLY A 64 -3.418 -10.447 -2.561 1.00 0.00 N ATOM 894 CA GLY A 64 -2.239 -9.623 -2.752 1.00 0.00 C ATOM 895 C GLY A 64 -2.219 -8.418 -1.833 1.00 0.00 C ATOM 896 O GLY A 64 -1.893 -7.309 -2.259 1.00 0.00 O ATOM 0 H GLY A 64 -3.408 -11.019 -1.717 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -1.347 -10.224 -2.577 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.198 -9.287 -3.788 1.00 0.00 H new ATOM 900 N HIS A 65 -2.568 -8.633 -0.569 1.00 0.00 N ATOM 901 CA HIS A 65 -2.590 -7.555 0.413 1.00 0.00 C ATOM 902 C HIS A 65 -1.764 -7.922 1.642 1.00 0.00 C ATOM 903 O HIS A 65 -1.182 -9.005 1.710 1.00 0.00 O ATOM 904 CB HIS A 65 -4.028 -7.241 0.825 1.00 0.00 C ATOM 905 CG HIS A 65 -4.848 -6.636 -0.272 1.00 0.00 C ATOM 906 ND1 HIS A 65 -4.504 -5.463 -0.910 1.00 0.00 N ATOM 907 CD2 HIS A 65 -6.002 -7.050 -0.846 1.00 0.00 C ATOM 908 CE1 HIS A 65 -5.411 -5.181 -1.828 1.00 0.00 C ATOM 909 NE2 HIS A 65 -6.331 -6.128 -1.810 1.00 0.00 N ATOM 0 H HIS A 65 -2.840 -9.544 -0.200 1.00 0.00 H new ATOM 0 HA HIS A 65 -2.151 -6.670 -0.046 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.509 -8.159 1.163 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.013 -6.558 1.675 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -6.560 -7.939 -0.593 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.402 -4.322 -2.482 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -7.152 -6.168 -2.414 1.00 0.00 H new ATOM 917 N PHE A 66 -1.717 -7.013 2.610 1.00 0.00 N ATOM 918 CA PHE A 66 -0.961 -7.241 3.836 1.00 0.00 C ATOM 919 C PHE A 66 -1.898 -7.422 5.027 1.00 0.00 C ATOM 920 O PHE A 66 -2.717 -6.552 5.324 1.00 0.00 O ATOM 921 CB PHE A 66 -0.007 -6.074 4.096 1.00 0.00 C ATOM 922 CG PHE A 66 1.124 -5.993 3.110 1.00 0.00 C ATOM 923 CD1 PHE A 66 0.969 -5.313 1.913 1.00 0.00 C ATOM 924 CD2 PHE A 66 2.341 -6.597 3.381 1.00 0.00 C ATOM 925 CE1 PHE A 66 2.007 -5.237 1.004 1.00 0.00 C ATOM 926 CE2 PHE A 66 3.383 -6.524 2.475 1.00 0.00 C ATOM 927 CZ PHE A 66 3.216 -5.843 1.286 1.00 0.00 C ATOM 0 H PHE A 66 -2.193 -6.112 2.569 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.380 -8.155 3.711 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.570 -5.141 4.068 1.00 0.00 H new ATOM 0 HB3 PHE A 66 0.404 -6.168 5.101 1.00 0.00 H new ATOM 0 HD1 PHE A 66 0.026 -4.837 1.688 1.00 0.00 H new ATOM 0 HD2 PHE A 66 2.477 -7.131 4.310 1.00 0.00 H new ATOM 0 HE1 PHE A 66 1.873 -4.704 0.074 1.00 0.00 H new ATOM 0 HE2 PHE A 66 4.327 -6.999 2.697 1.00 0.00 H new ATOM 0 HZ PHE A 66 4.029 -5.784 0.578 1.00 0.00 H new ATOM 937 N TYR A 67 -1.771 -8.557 5.705 1.00 0.00 N ATOM 938 CA TYR A 67 -2.607 -8.854 6.862 1.00 0.00 C ATOM 939 C TYR A 67 -1.753 -9.235 8.068 1.00 0.00 C ATOM 940 O TYR A 67 -0.571 -9.551 7.932 1.00 0.00 O ATOM 941 CB TYR A 67 -3.582 -9.987 6.536 1.00 0.00 C ATOM 942 CG TYR A 67 -4.336 -9.782 5.241 1.00 0.00 C ATOM 943 CD1 TYR A 67 -3.731 -10.030 4.015 1.00 0.00 C ATOM 944 CD2 TYR A 67 -5.654 -9.342 5.244 1.00 0.00 C ATOM 945 CE1 TYR A 67 -4.416 -9.844 2.830 1.00 0.00 C ATOM 946 CE2 TYR A 67 -6.347 -9.155 4.064 1.00 0.00 C ATOM 947 CZ TYR A 67 -5.724 -9.406 2.860 1.00 0.00 C ATOM 948 OH TYR A 67 -6.410 -9.221 1.681 1.00 0.00 O ATOM 0 H TYR A 67 -1.097 -9.287 5.473 1.00 0.00 H new ATOM 0 HA TYR A 67 -3.173 -7.956 7.109 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -3.030 -10.925 6.481 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -4.298 -10.085 7.352 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -2.708 -10.374 3.988 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -6.145 -9.143 6.185 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -3.931 -10.040 1.885 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -7.372 -8.814 4.084 1.00 0.00 H new ATOM 0 HH TYR A 67 -7.319 -8.911 1.877 1.00 0.00 H new ATOM 958 N CYS A 68 -2.362 -9.202 9.249 1.00 0.00 N ATOM 959 CA CYS A 68 -1.660 -9.542 10.481 1.00 0.00 C ATOM 960 C CYS A 68 -1.456 -11.051 10.591 1.00 0.00 C ATOM 961 O CYS A 68 -1.976 -11.820 9.781 1.00 0.00 O ATOM 962 CB CYS A 68 -2.440 -9.032 11.694 1.00 0.00 C ATOM 963 SG CYS A 68 -4.049 -9.851 11.942 1.00 0.00 S ATOM 0 H CYS A 68 -3.340 -8.943 9.379 1.00 0.00 H new ATOM 0 HA CYS A 68 -0.682 -9.061 10.458 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -1.832 -9.171 12.588 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -2.603 -7.960 11.583 1.00 0.00 H new ATOM 0 HG CYS A 68 -4.632 -9.354 12.992 1.00 0.00 H new ATOM 968 N LEU A 69 -0.696 -11.467 11.598 1.00 0.00 N ATOM 969 CA LEU A 69 -0.422 -12.883 11.815 1.00 0.00 C ATOM 970 C LEU A 69 -1.572 -13.552 12.562 1.00 0.00 C ATOM 971 O LEU A 69 -1.421 -14.648 13.099 1.00 0.00 O ATOM 972 CB LEU A 69 0.879 -13.057 12.599 1.00 0.00 C ATOM 973 CG LEU A 69 2.077 -12.248 12.100 1.00 0.00 C ATOM 974 CD1 LEU A 69 3.300 -12.515 12.964 1.00 0.00 C ATOM 975 CD2 LEU A 69 2.371 -12.574 10.642 1.00 0.00 C ATOM 0 H LEU A 69 -0.259 -10.844 12.277 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.319 -13.361 10.841 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.692 -12.788 13.639 1.00 0.00 H new ATOM 0 HB3 LEU A 69 1.149 -14.113 12.587 1.00 0.00 H new ATOM 0 HG LEU A 69 1.831 -11.189 12.173 1.00 0.00 H new ATOM 0 HD11 LEU A 69 4.142 -11.930 12.593 1.00 0.00 H new ATOM 0 HD12 LEU A 69 3.087 -12.231 13.994 1.00 0.00 H new ATOM 0 HD13 LEU A 69 3.549 -13.575 12.924 1.00 0.00 H new ATOM 0 HD21 LEU A 69 3.226 -11.989 10.304 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.596 -13.636 10.545 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.501 -12.330 10.032 1.00 0.00 H new ATOM 987 N GLN A 70 -2.721 -12.884 12.588 1.00 0.00 N ATOM 988 CA GLN A 70 -3.897 -13.415 13.268 1.00 0.00 C ATOM 989 C GLN A 70 -5.105 -13.427 12.336 1.00 0.00 C ATOM 990 O GLN A 70 -6.144 -14.004 12.658 1.00 0.00 O ATOM 991 CB GLN A 70 -4.209 -12.586 14.515 1.00 0.00 C ATOM 992 CG GLN A 70 -5.492 -13.001 15.216 1.00 0.00 C ATOM 993 CD GLN A 70 -5.591 -12.451 16.626 1.00 0.00 C ATOM 994 OE1 GLN A 70 -4.696 -11.748 17.094 1.00 0.00 O ATOM 995 NE2 GLN A 70 -6.684 -12.769 17.310 1.00 0.00 N ATOM 0 H GLN A 70 -2.863 -11.975 12.147 1.00 0.00 H new ATOM 0 HA GLN A 70 -3.681 -14.441 13.567 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.378 -12.672 15.215 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -4.282 -11.535 14.234 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -6.347 -12.656 14.635 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -5.548 -14.089 15.250 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -7.401 -13.355 16.882 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -6.807 -12.427 18.263 1.00 0.00 H new ATOM 1004 N HIS A 71 -4.961 -12.787 11.181 1.00 0.00 N ATOM 1005 CA HIS A 71 -6.041 -12.725 10.202 1.00 0.00 C ATOM 1006 C HIS A 71 -5.581 -13.265 8.851 1.00 0.00 C ATOM 1007 O HIS A 71 -6.398 -13.664 8.020 1.00 0.00 O ATOM 1008 CB HIS A 71 -6.535 -11.286 10.047 1.00 0.00 C ATOM 1009 CG HIS A 71 -7.499 -10.866 11.113 1.00 0.00 C ATOM 1010 ND1 HIS A 71 -7.933 -9.566 11.266 1.00 0.00 N ATOM 1011 CD2 HIS A 71 -8.116 -11.583 12.082 1.00 0.00 C ATOM 1012 CE1 HIS A 71 -8.773 -9.501 12.283 1.00 0.00 C ATOM 1013 NE2 HIS A 71 -8.901 -10.712 12.795 1.00 0.00 N ATOM 0 H HIS A 71 -4.108 -12.304 10.899 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.861 -13.346 10.562 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -5.678 -10.613 10.058 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -7.013 -11.177 9.073 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -8.010 -12.643 12.260 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -9.270 -8.610 12.636 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -9.488 -10.960 13.591 1.00 0.00 H new ATOM 1021 N LEU A 72 -4.270 -13.276 8.638 1.00 0.00 N ATOM 1022 CA LEU A 72 -3.702 -13.767 7.388 1.00 0.00 C ATOM 1023 C LEU A 72 -4.287 -15.127 7.021 1.00 0.00 C ATOM 1024 O LEU A 72 -4.092 -16.123 7.717 1.00 0.00 O ATOM 1025 CB LEU A 72 -2.180 -13.869 7.502 1.00 0.00 C ATOM 1026 CG LEU A 72 -1.426 -14.144 6.200 1.00 0.00 C ATOM 1027 CD1 LEU A 72 -1.027 -12.840 5.527 1.00 0.00 C ATOM 1028 CD2 LEU A 72 -0.200 -15.006 6.466 1.00 0.00 C ATOM 0 H LEU A 72 -3.580 -12.950 9.315 1.00 0.00 H new ATOM 0 HA LEU A 72 -3.955 -13.058 6.600 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -1.804 -12.938 7.926 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -1.941 -14.662 8.211 1.00 0.00 H new ATOM 0 HG LEU A 72 -2.089 -14.687 5.527 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.492 -13.057 4.603 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -1.921 -12.259 5.301 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.382 -12.269 6.194 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.324 -15.192 5.529 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.465 -14.489 7.158 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.510 -15.955 6.902 1.00 0.00 H new ATOM 1040 N PRO A 73 -5.021 -15.172 5.899 1.00 0.00 N ATOM 1041 CA PRO A 73 -5.648 -16.404 5.412 1.00 0.00 C ATOM 1042 C PRO A 73 -4.624 -17.412 4.899 1.00 0.00 C ATOM 1043 O PRO A 73 -3.428 -17.126 4.856 1.00 0.00 O ATOM 1044 CB PRO A 73 -6.541 -15.920 4.268 1.00 0.00 C ATOM 1045 CG PRO A 73 -5.906 -14.656 3.800 1.00 0.00 C ATOM 1046 CD PRO A 73 -5.296 -14.023 5.020 1.00 0.00 C ATOM 0 HA PRO A 73 -6.189 -16.925 6.202 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -6.592 -16.657 3.467 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -7.562 -15.748 4.609 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -5.147 -14.857 3.044 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -6.643 -13.995 3.344 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -4.385 -13.476 4.776 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -5.978 -13.313 5.488 1.00 0.00 H new ATOM 1054 N GLN A 74 -5.103 -18.589 4.511 1.00 0.00 N ATOM 1055 CA GLN A 74 -4.228 -19.638 4.001 1.00 0.00 C ATOM 1056 C GLN A 74 -4.978 -20.551 3.036 1.00 0.00 C ATOM 1057 O GLN A 74 -6.107 -20.963 3.304 1.00 0.00 O ATOM 1058 CB GLN A 74 -3.654 -20.459 5.157 1.00 0.00 C ATOM 1059 CG GLN A 74 -2.331 -19.927 5.683 1.00 0.00 C ATOM 1060 CD GLN A 74 -1.700 -20.845 6.711 1.00 0.00 C ATOM 1061 OE1 GLN A 74 -1.756 -22.069 6.585 1.00 0.00 O ATOM 1062 NE2 GLN A 74 -1.095 -20.259 7.737 1.00 0.00 N ATOM 0 H GLN A 74 -6.091 -18.840 4.540 1.00 0.00 H new ATOM 0 HA GLN A 74 -3.409 -19.163 3.461 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -4.378 -20.479 5.972 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -3.517 -21.489 4.827 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -1.641 -19.792 4.850 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -2.490 -18.945 6.128 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -1.072 -19.241 7.802 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -0.653 -20.826 8.460 1.00 0.00 H new