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 45 CYS SG : rot 140:sc= 2.3 USER MOD Set 1.2: A 48 CYS SG : rot -48:sc= 0.251 USER MOD Set 1.3: A 68 CYS SG : rot 180:sc= -0.754 USER MOD Set 1.4: A 71 HIS : no HD1:sc= -8.42! C(o=-6.6!,f=-9.8!) USER MOD Set 2.1: A 65 HIS : no HD1:sc= -0.0768 X(o=0.56,f=0.56) USER MOD Set 2.2: A 67 TYR OH : rot -132:sc= 0.637 USER MOD Set 3.1: A 18 CYS SG : rot 173:sc= -1.27 USER MOD Set 3.2: A 21 CYS SG : rot 180:sc= -1.72 USER MOD Set 3.3: A 39 HIS : no HD1:sc= -7.99! K(o=-12!,f=-14) USER MOD Set 3.4: A 42 CYS SG : rot 126:sc= -0.849 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 84:sc= 0.0433 USER MOD Single : A 34 ASN : amide:sc= -3.34! C(o=-3.3!,f=-9.1!) 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 USER MOD Single : A 46 HIS : no HD1:sc= -3.8! C(o=-3.8!,f=-1.9!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0.00129 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 GLN : amide:sc= -0.896 K(o=-0.9,f=-2.8) USER MOD Single : A 60 HIS : no HE2:sc= -6.37! C(o=-6.4!,f=-11!) USER MOD Single : A 70 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 74 GLN : amide:sc= -0.64 K(o=-0.64,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 166 N ASP A 16 8.367 9.754 -3.557 1.00 0.00 N ATOM 167 CA ASP A 16 8.695 9.669 -2.139 1.00 0.00 C ATOM 168 C ASP A 16 7.498 10.066 -1.280 1.00 0.00 C ATOM 169 O ASP A 16 7.627 10.854 -0.342 1.00 0.00 O ATOM 170 CB ASP A 16 9.890 10.567 -1.815 1.00 0.00 C ATOM 171 CG ASP A 16 9.886 11.850 -2.622 1.00 0.00 C ATOM 172 OD1 ASP A 16 8.790 12.297 -3.019 1.00 0.00 O ATOM 173 OD2 ASP A 16 10.979 12.407 -2.858 1.00 0.00 O ATOM 0 HA ASP A 16 8.956 8.635 -1.913 1.00 0.00 H new ATOM 0 HB2 ASP A 16 9.881 10.810 -0.752 1.00 0.00 H new ATOM 0 HB3 ASP A 16 10.814 10.022 -2.009 1.00 0.00 H new ATOM 178 N LEU A 17 6.334 9.516 -1.607 1.00 0.00 N ATOM 179 CA LEU A 17 5.112 9.813 -0.866 1.00 0.00 C ATOM 180 C LEU A 17 4.335 8.536 -0.563 1.00 0.00 C ATOM 181 O LEU A 17 4.174 7.675 -1.428 1.00 0.00 O ATOM 182 CB LEU A 17 4.234 10.782 -1.660 1.00 0.00 C ATOM 183 CG LEU A 17 4.951 11.981 -2.283 1.00 0.00 C ATOM 184 CD1 LEU A 17 4.009 12.750 -3.196 1.00 0.00 C ATOM 185 CD2 LEU A 17 5.507 12.892 -1.198 1.00 0.00 C ATOM 0 H LEU A 17 6.210 8.862 -2.380 1.00 0.00 H new ATOM 0 HA LEU A 17 5.393 10.278 0.079 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.741 10.225 -2.457 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.451 11.155 -1.000 1.00 0.00 H new ATOM 0 HG LEU A 17 5.784 11.612 -2.882 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.536 13.599 -3.630 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.659 12.094 -3.993 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.156 13.108 -2.620 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.014 13.740 -1.659 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.691 13.254 -0.573 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.215 12.336 -0.584 1.00 0.00 H new ATOM 197 N CYS A 18 3.854 8.422 0.670 1.00 0.00 N ATOM 198 CA CYS A 18 3.091 7.251 1.088 1.00 0.00 C ATOM 199 C CYS A 18 2.168 6.776 -0.030 1.00 0.00 C ATOM 200 O CYS A 18 1.791 7.551 -0.909 1.00 0.00 O ATOM 201 CB CYS A 18 2.272 7.571 2.340 1.00 0.00 C ATOM 202 SG CYS A 18 1.118 6.250 2.831 1.00 0.00 S ATOM 0 H CYS A 18 3.979 9.126 1.398 1.00 0.00 H new ATOM 0 HA CYS A 18 3.795 6.452 1.317 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.954 7.769 3.167 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.707 8.487 2.167 1.00 0.00 H new ATOM 0 HG CYS A 18 0.582 6.546 3.978 1.00 0.00 H new ATOM 207 N ALA A 19 1.807 5.498 0.012 1.00 0.00 N ATOM 208 CA ALA A 19 0.926 4.920 -0.995 1.00 0.00 C ATOM 209 C ALA A 19 -0.538 5.082 -0.602 1.00 0.00 C ATOM 210 O ALA A 19 -1.392 5.357 -1.447 1.00 0.00 O ATOM 211 CB ALA A 19 1.258 3.450 -1.205 1.00 0.00 C ATOM 0 H ALA A 19 2.111 4.843 0.733 1.00 0.00 H new ATOM 0 HA ALA A 19 1.085 5.455 -1.931 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.592 3.031 -1.960 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.291 3.354 -1.539 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.129 2.910 -0.267 1.00 0.00 H new ATOM 217 N LEU A 20 -0.824 4.910 0.684 1.00 0.00 N ATOM 218 CA LEU A 20 -2.186 5.038 1.189 1.00 0.00 C ATOM 219 C LEU A 20 -2.752 6.422 0.888 1.00 0.00 C ATOM 220 O LEU A 20 -3.745 6.557 0.174 1.00 0.00 O ATOM 221 CB LEU A 20 -2.219 4.777 2.696 1.00 0.00 C ATOM 222 CG LEU A 20 -2.565 3.350 3.123 1.00 0.00 C ATOM 223 CD1 LEU A 20 -1.300 2.521 3.287 1.00 0.00 C ATOM 224 CD2 LEU A 20 -3.369 3.361 4.415 1.00 0.00 C ATOM 0 H LEU A 20 -0.130 4.681 1.396 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.805 4.296 0.684 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.244 5.032 3.110 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.944 5.455 3.146 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.175 2.895 2.343 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.565 1.508 3.591 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.762 2.486 2.339 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.664 2.974 4.048 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.607 2.337 4.704 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.784 3.834 5.204 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.293 3.919 4.264 1.00 0.00 H new ATOM 236 N CYS A 21 -2.110 7.449 1.436 1.00 0.00 N ATOM 237 CA CYS A 21 -2.547 8.824 1.226 1.00 0.00 C ATOM 238 C CYS A 21 -1.600 9.557 0.279 1.00 0.00 C ATOM 239 O CYS A 21 -2.032 10.174 -0.693 1.00 0.00 O ATOM 240 CB CYS A 21 -2.626 9.566 2.561 1.00 0.00 C ATOM 241 SG CYS A 21 -1.084 9.519 3.530 1.00 0.00 S ATOM 0 H CYS A 21 -1.285 7.355 2.029 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.538 8.799 0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.892 10.606 2.371 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.430 9.135 3.157 1.00 0.00 H new ATOM 0 HG CYS A 21 -1.249 10.175 4.640 1.00 0.00 H new ATOM 246 N GLY A 22 -0.305 9.483 0.572 1.00 0.00 N ATOM 247 CA GLY A 22 0.683 10.143 -0.261 1.00 0.00 C ATOM 248 C GLY A 22 0.933 11.576 0.162 1.00 0.00 C ATOM 249 O GLY A 22 0.902 12.488 -0.664 1.00 0.00 O ATOM 0 H GLY A 22 0.077 8.978 1.371 1.00 0.00 H new ATOM 0 HA2 GLY A 22 1.619 9.586 -0.219 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.349 10.127 -1.298 1.00 0.00 H new ATOM 253 N GLU A 23 1.181 11.776 1.452 1.00 0.00 N ATOM 254 CA GLU A 23 1.436 13.111 1.983 1.00 0.00 C ATOM 255 C GLU A 23 2.921 13.453 1.905 1.00 0.00 C ATOM 256 O GLU A 23 3.333 14.300 1.111 1.00 0.00 O ATOM 257 CB GLU A 23 0.954 13.208 3.432 1.00 0.00 C ATOM 258 CG GLU A 23 -0.520 13.553 3.562 1.00 0.00 C ATOM 259 CD GLU A 23 -0.982 13.608 5.005 1.00 0.00 C ATOM 260 OE1 GLU A 23 -0.265 14.205 5.835 1.00 0.00 O ATOM 261 OE2 GLU A 23 -2.060 13.054 5.304 1.00 0.00 O ATOM 0 H GLU A 23 1.211 11.032 2.149 1.00 0.00 H new ATOM 0 HA GLU A 23 0.884 13.828 1.375 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.142 12.258 3.933 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.543 13.964 3.952 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.707 14.517 3.088 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.111 12.813 3.023 1.00 0.00 H new ATOM 268 N HIS A 24 3.719 12.790 2.735 1.00 0.00 N ATOM 269 CA HIS A 24 5.159 13.024 2.761 1.00 0.00 C ATOM 270 C HIS A 24 5.865 11.970 3.607 1.00 0.00 C ATOM 271 O HIS A 24 5.483 11.719 4.751 1.00 0.00 O ATOM 272 CB HIS A 24 5.461 14.420 3.307 1.00 0.00 C ATOM 273 CG HIS A 24 6.703 15.031 2.736 1.00 0.00 C ATOM 274 ND1 HIS A 24 7.967 14.745 3.208 1.00 0.00 N ATOM 275 CD2 HIS A 24 6.871 15.915 1.726 1.00 0.00 C ATOM 276 CE1 HIS A 24 8.859 15.430 2.513 1.00 0.00 C ATOM 277 NE2 HIS A 24 8.219 16.147 1.607 1.00 0.00 N ATOM 0 H HIS A 24 3.394 12.087 3.398 1.00 0.00 H new ATOM 0 HA HIS A 24 5.532 12.954 1.739 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.615 15.074 3.097 1.00 0.00 H new ATOM 0 HB3 HIS A 24 5.559 14.364 4.391 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.090 16.356 1.125 1.00 0.00 H new ATOM 0 HE1 HIS A 24 9.929 15.407 2.661 1.00 0.00 H new ATOM 0 HE2 HIS A 24 8.655 16.772 0.929 1.00 0.00 H new ATOM 285 N LEU A 25 6.897 11.355 3.039 1.00 0.00 N ATOM 286 CA LEU A 25 7.657 10.326 3.741 1.00 0.00 C ATOM 287 C LEU A 25 8.990 10.878 4.236 1.00 0.00 C ATOM 288 O LEU A 25 9.486 11.882 3.725 1.00 0.00 O ATOM 289 CB LEU A 25 7.897 9.126 2.823 1.00 0.00 C ATOM 290 CG LEU A 25 6.648 8.388 2.341 1.00 0.00 C ATOM 291 CD1 LEU A 25 6.947 7.605 1.073 1.00 0.00 C ATOM 292 CD2 LEU A 25 6.121 7.464 3.430 1.00 0.00 C ATOM 0 H LEU A 25 7.227 11.551 2.094 1.00 0.00 H new ATOM 0 HA LEU A 25 7.075 10.003 4.604 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.452 9.468 1.949 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.535 8.415 3.348 1.00 0.00 H new ATOM 0 HG LEU A 25 5.878 9.125 2.114 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.046 7.086 0.745 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.276 8.290 0.292 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.733 6.877 1.272 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.232 6.947 3.070 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.887 6.732 3.688 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.867 8.050 4.313 1.00 0.00 H new ATOM 304 N TYR A 26 9.564 10.213 5.233 1.00 0.00 N ATOM 305 CA TYR A 26 10.840 10.637 5.798 1.00 0.00 C ATOM 306 C TYR A 26 11.815 9.466 5.880 1.00 0.00 C ATOM 307 O TYR A 26 11.432 8.310 5.701 1.00 0.00 O ATOM 308 CB TYR A 26 10.631 11.240 7.188 1.00 0.00 C ATOM 309 CG TYR A 26 11.845 11.966 7.722 1.00 0.00 C ATOM 310 CD1 TYR A 26 12.548 12.862 6.927 1.00 0.00 C ATOM 311 CD2 TYR A 26 12.290 11.754 9.021 1.00 0.00 C ATOM 312 CE1 TYR A 26 13.658 13.527 7.410 1.00 0.00 C ATOM 313 CE2 TYR A 26 13.398 12.416 9.513 1.00 0.00 C ATOM 314 CZ TYR A 26 14.079 13.301 8.704 1.00 0.00 C ATOM 315 OH TYR A 26 15.184 13.961 9.190 1.00 0.00 O ATOM 0 H TYR A 26 9.167 9.379 5.666 1.00 0.00 H new ATOM 0 HA TYR A 26 11.266 11.395 5.141 1.00 0.00 H new ATOM 0 HB2 TYR A 26 9.791 11.933 7.151 1.00 0.00 H new ATOM 0 HB3 TYR A 26 10.359 10.445 7.882 1.00 0.00 H new ATOM 0 HD1 TYR A 26 12.221 13.042 5.914 1.00 0.00 H new ATOM 0 HD2 TYR A 26 11.761 11.060 9.657 1.00 0.00 H new ATOM 0 HE1 TYR A 26 14.193 14.220 6.778 1.00 0.00 H new ATOM 0 HE2 TYR A 26 13.729 12.241 10.526 1.00 0.00 H new ATOM 0 HH TYR A 26 15.345 13.690 10.118 1.00 0.00 H new ATOM 325 N VAL A 27 13.079 9.775 6.154 1.00 0.00 N ATOM 326 CA VAL A 27 14.110 8.750 6.262 1.00 0.00 C ATOM 327 C VAL A 27 13.875 7.861 7.478 1.00 0.00 C ATOM 328 O VAL A 27 14.454 6.780 7.592 1.00 0.00 O ATOM 329 CB VAL A 27 15.514 9.375 6.360 1.00 0.00 C ATOM 330 CG1 VAL A 27 15.881 10.071 5.058 1.00 0.00 C ATOM 331 CG2 VAL A 27 15.585 10.343 7.531 1.00 0.00 C ATOM 0 H VAL A 27 13.413 10.727 6.305 1.00 0.00 H new ATOM 0 HA VAL A 27 14.052 8.145 5.357 1.00 0.00 H new ATOM 0 HB VAL A 27 16.237 8.578 6.533 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.876 10.507 5.146 1.00 0.00 H new ATOM 0 HG12 VAL A 27 15.873 9.347 4.243 1.00 0.00 H new ATOM 0 HG13 VAL A 27 15.157 10.859 4.850 1.00 0.00 H new ATOM 0 HG21 VAL A 27 16.584 10.775 7.586 1.00 0.00 H new ATOM 0 HG22 VAL A 27 14.853 11.138 7.391 1.00 0.00 H new ATOM 0 HG23 VAL A 27 15.369 9.810 8.457 1.00 0.00 H new ATOM 341 N LEU A 28 13.022 8.322 8.386 1.00 0.00 N ATOM 342 CA LEU A 28 12.709 7.569 9.595 1.00 0.00 C ATOM 343 C LEU A 28 11.214 7.276 9.683 1.00 0.00 C ATOM 344 O LEU A 28 10.728 6.786 10.701 1.00 0.00 O ATOM 345 CB LEU A 28 13.162 8.343 10.834 1.00 0.00 C ATOM 346 CG LEU A 28 14.673 8.455 11.039 1.00 0.00 C ATOM 347 CD1 LEU A 28 15.006 9.661 11.904 1.00 0.00 C ATOM 348 CD2 LEU A 28 15.223 7.181 11.662 1.00 0.00 C ATOM 0 H LEU A 28 12.534 9.214 8.308 1.00 0.00 H new ATOM 0 HA LEU A 28 13.245 6.621 9.551 1.00 0.00 H new ATOM 0 HB2 LEU A 28 12.747 9.349 10.781 1.00 0.00 H new ATOM 0 HB3 LEU A 28 12.730 7.866 11.714 1.00 0.00 H new ATOM 0 HG LEU A 28 15.143 8.591 10.065 1.00 0.00 H new ATOM 0 HD11 LEU A 28 16.086 9.725 12.039 1.00 0.00 H new ATOM 0 HD12 LEU A 28 14.647 10.568 11.418 1.00 0.00 H new ATOM 0 HD13 LEU A 28 14.524 9.556 12.876 1.00 0.00 H new ATOM 0 HD21 LEU A 28 16.300 7.279 11.800 1.00 0.00 H new ATOM 0 HD22 LEU A 28 14.747 7.013 12.628 1.00 0.00 H new ATOM 0 HD23 LEU A 28 15.017 6.336 11.005 1.00 0.00 H new ATOM 360 N GLU A 29 10.493 7.579 8.608 1.00 0.00 N ATOM 361 CA GLU A 29 9.054 7.347 8.564 1.00 0.00 C ATOM 362 C GLU A 29 8.683 6.452 7.386 1.00 0.00 C ATOM 363 O GLU A 29 7.884 5.525 7.524 1.00 0.00 O ATOM 364 CB GLU A 29 8.303 8.676 8.465 1.00 0.00 C ATOM 365 CG GLU A 29 8.474 9.564 9.686 1.00 0.00 C ATOM 366 CD GLU A 29 7.298 10.498 9.898 1.00 0.00 C ATOM 367 OE1 GLU A 29 6.614 10.824 8.905 1.00 0.00 O ATOM 368 OE2 GLU A 29 7.062 10.902 11.056 1.00 0.00 O ATOM 0 H GLU A 29 10.881 7.985 7.757 1.00 0.00 H new ATOM 0 HA GLU A 29 8.765 6.843 9.486 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.650 9.215 7.583 1.00 0.00 H new ATOM 0 HB3 GLU A 29 7.242 8.474 8.319 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.601 8.939 10.570 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.385 10.152 9.578 1.00 0.00 H new ATOM 375 N ARG A 30 9.268 6.736 6.227 1.00 0.00 N ATOM 376 CA ARG A 30 8.998 5.958 5.023 1.00 0.00 C ATOM 377 C ARG A 30 9.062 4.462 5.317 1.00 0.00 C ATOM 378 O ARG A 30 9.870 4.012 6.130 1.00 0.00 O ATOM 379 CB ARG A 30 10.000 6.316 3.924 1.00 0.00 C ATOM 380 CG ARG A 30 11.343 5.620 4.074 1.00 0.00 C ATOM 381 CD ARG A 30 12.250 5.898 2.885 1.00 0.00 C ATOM 382 NE ARG A 30 12.835 7.235 2.944 1.00 0.00 N ATOM 383 CZ ARG A 30 13.372 7.849 1.896 1.00 0.00 C ATOM 384 NH1 ARG A 30 13.398 7.249 0.714 1.00 0.00 N ATOM 385 NH2 ARG A 30 13.884 9.066 2.029 1.00 0.00 N ATOM 0 H ARG A 30 9.932 7.499 6.096 1.00 0.00 H new ATOM 0 HA ARG A 30 7.992 6.201 4.681 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.572 6.057 2.956 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.157 7.395 3.925 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.828 5.957 4.990 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.188 4.545 4.172 1.00 0.00 H new ATOM 0 HD2 ARG A 30 13.047 5.155 2.855 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.680 5.792 1.962 1.00 0.00 H new ATOM 0 HE ARG A 30 12.831 7.724 3.839 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.005 6.314 0.608 1.00 0.00 H new ATOM 0 HH12 ARG A 30 13.811 7.723 -0.089 1.00 0.00 H new ATOM 0 HH21 ARG A 30 13.865 9.531 2.937 1.00 0.00 H new ATOM 0 HH22 ARG A 30 14.296 9.537 1.223 1.00 0.00 H new ATOM 399 N LEU A 31 8.204 3.697 4.651 1.00 0.00 N ATOM 400 CA LEU A 31 8.161 2.251 4.840 1.00 0.00 C ATOM 401 C LEU A 31 8.251 1.524 3.503 1.00 0.00 C ATOM 402 O LEU A 31 7.251 1.372 2.799 1.00 0.00 O ATOM 403 CB LEU A 31 6.877 1.850 5.567 1.00 0.00 C ATOM 404 CG LEU A 31 6.914 0.512 6.306 1.00 0.00 C ATOM 405 CD1 LEU A 31 7.400 0.704 7.734 1.00 0.00 C ATOM 406 CD2 LEU A 31 5.540 -0.143 6.293 1.00 0.00 C ATOM 0 H LEU A 31 7.529 4.054 3.975 1.00 0.00 H new ATOM 0 HA LEU A 31 9.019 1.963 5.447 1.00 0.00 H new ATOM 0 HB2 LEU A 31 6.630 2.632 6.285 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.066 1.818 4.839 1.00 0.00 H new ATOM 0 HG LEU A 31 7.614 -0.146 5.791 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.420 -0.259 8.244 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.404 1.129 7.723 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.726 1.380 8.260 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.585 -1.094 6.823 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.820 0.512 6.783 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.229 -0.317 5.263 1.00 0.00 H new ATOM 418 N CYS A 32 9.453 1.075 3.159 1.00 0.00 N ATOM 419 CA CYS A 32 9.673 0.362 1.905 1.00 0.00 C ATOM 420 C CYS A 32 8.994 -1.004 1.931 1.00 0.00 C ATOM 421 O CYS A 32 9.347 -1.870 2.731 1.00 0.00 O ATOM 422 CB CYS A 32 11.170 0.196 1.645 1.00 0.00 C ATOM 423 SG CYS A 32 11.598 -0.013 -0.099 1.00 0.00 S ATOM 0 H CYS A 32 10.290 1.192 3.730 1.00 0.00 H new ATOM 0 HA CYS A 32 9.235 0.950 1.099 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.694 1.069 2.035 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.531 -0.668 2.203 1.00 0.00 H new ATOM 0 HG CYS A 32 11.685 1.153 -0.667 1.00 0.00 H new ATOM 429 N VAL A 33 8.016 -1.189 1.050 1.00 0.00 N ATOM 430 CA VAL A 33 7.286 -2.449 0.971 1.00 0.00 C ATOM 431 C VAL A 33 7.154 -2.918 -0.474 1.00 0.00 C ATOM 432 O VAL A 33 6.258 -2.484 -1.198 1.00 0.00 O ATOM 433 CB VAL A 33 5.881 -2.324 1.590 1.00 0.00 C ATOM 434 CG1 VAL A 33 5.185 -3.676 1.612 1.00 0.00 C ATOM 435 CG2 VAL A 33 5.967 -1.736 2.990 1.00 0.00 C ATOM 0 H VAL A 33 7.711 -0.482 0.381 1.00 0.00 H new ATOM 0 HA VAL A 33 7.859 -3.183 1.537 1.00 0.00 H new ATOM 0 HB VAL A 33 5.289 -1.648 0.973 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.194 -3.568 2.053 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.090 -4.053 0.594 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.771 -4.377 2.205 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.966 -1.655 3.413 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.575 -2.385 3.620 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.422 -0.747 2.942 1.00 0.00 H new ATOM 445 N ASN A 34 8.051 -3.807 -0.886 1.00 0.00 N ATOM 446 CA ASN A 34 8.035 -4.335 -2.246 1.00 0.00 C ATOM 447 C ASN A 34 8.379 -3.246 -3.257 1.00 0.00 C ATOM 448 O ASN A 34 7.875 -3.244 -4.379 1.00 0.00 O ATOM 449 CB ASN A 34 6.662 -4.930 -2.567 1.00 0.00 C ATOM 450 CG ASN A 34 6.214 -5.943 -1.532 1.00 0.00 C ATOM 451 OD1 ASN A 34 5.649 -5.583 -0.499 1.00 0.00 O ATOM 452 ND2 ASN A 34 6.464 -7.218 -1.805 1.00 0.00 N ATOM 0 H ASN A 34 8.798 -4.177 -0.298 1.00 0.00 H new ATOM 0 HA ASN A 34 8.789 -5.119 -2.314 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.927 -4.128 -2.628 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.696 -5.406 -3.547 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.185 -7.945 -1.146 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.935 -7.471 -2.674 1.00 0.00 H new ATOM 459 N GLY A 35 9.243 -2.321 -2.851 1.00 0.00 N ATOM 460 CA GLY A 35 9.641 -1.240 -3.733 1.00 0.00 C ATOM 461 C GLY A 35 8.914 0.055 -3.428 1.00 0.00 C ATOM 462 O GLY A 35 9.498 1.137 -3.506 1.00 0.00 O ATOM 0 H GLY A 35 9.674 -2.301 -1.927 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.715 -1.079 -3.644 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.446 -1.528 -4.766 1.00 0.00 H new ATOM 466 N HIS A 36 7.636 -0.054 -3.080 1.00 0.00 N ATOM 467 CA HIS A 36 6.827 1.118 -2.763 1.00 0.00 C ATOM 468 C HIS A 36 7.123 1.616 -1.352 1.00 0.00 C ATOM 469 O HIS A 36 7.875 0.989 -0.606 1.00 0.00 O ATOM 470 CB HIS A 36 5.340 0.790 -2.900 1.00 0.00 C ATOM 471 CG HIS A 36 4.963 0.272 -4.254 1.00 0.00 C ATOM 472 ND1 HIS A 36 5.087 1.017 -5.407 1.00 0.00 N ATOM 473 CD2 HIS A 36 4.465 -0.928 -4.635 1.00 0.00 C ATOM 474 CE1 HIS A 36 4.679 0.300 -6.438 1.00 0.00 C ATOM 475 NE2 HIS A 36 4.297 -0.885 -5.997 1.00 0.00 N ATOM 0 H HIS A 36 7.138 -0.942 -3.010 1.00 0.00 H new ATOM 0 HA HIS A 36 7.083 1.908 -3.469 1.00 0.00 H new ATOM 0 HB2 HIS A 36 5.069 0.049 -2.148 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.758 1.687 -2.688 1.00 0.00 H new ATOM 0 HD2 HIS A 36 4.242 -1.763 -3.988 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.661 0.627 -7.467 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.936 -1.644 -6.574 1.00 0.00 H new ATOM 483 N PHE A 37 6.527 2.749 -0.992 1.00 0.00 N ATOM 484 CA PHE A 37 6.728 3.332 0.329 1.00 0.00 C ATOM 485 C PHE A 37 5.392 3.674 0.981 1.00 0.00 C ATOM 486 O PHE A 37 4.425 4.016 0.300 1.00 0.00 O ATOM 487 CB PHE A 37 7.595 4.589 0.228 1.00 0.00 C ATOM 488 CG PHE A 37 9.015 4.307 -0.175 1.00 0.00 C ATOM 489 CD1 PHE A 37 9.944 3.888 0.763 1.00 0.00 C ATOM 490 CD2 PHE A 37 9.419 4.461 -1.491 1.00 0.00 C ATOM 491 CE1 PHE A 37 11.251 3.629 0.395 1.00 0.00 C ATOM 492 CE2 PHE A 37 10.724 4.203 -1.865 1.00 0.00 C ATOM 493 CZ PHE A 37 11.641 3.785 -0.921 1.00 0.00 C ATOM 0 H PHE A 37 5.901 3.281 -1.597 1.00 0.00 H new ATOM 0 HA PHE A 37 7.238 2.596 0.950 1.00 0.00 H new ATOM 0 HB2 PHE A 37 7.149 5.271 -0.496 1.00 0.00 H new ATOM 0 HB3 PHE A 37 7.594 5.100 1.191 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.644 3.762 1.793 1.00 0.00 H new ATOM 0 HD2 PHE A 37 8.706 4.787 -2.234 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.967 3.305 1.136 1.00 0.00 H new ATOM 0 HE2 PHE A 37 11.026 4.328 -2.894 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.661 3.580 -1.211 1.00 0.00 H new ATOM 503 N PHE A 38 5.345 3.577 2.306 1.00 0.00 N ATOM 504 CA PHE A 38 4.128 3.874 3.052 1.00 0.00 C ATOM 505 C PHE A 38 4.457 4.503 4.402 1.00 0.00 C ATOM 506 O PHE A 38 5.600 4.461 4.857 1.00 0.00 O ATOM 507 CB PHE A 38 3.306 2.599 3.257 1.00 0.00 C ATOM 508 CG PHE A 38 3.110 1.804 1.998 1.00 0.00 C ATOM 509 CD1 PHE A 38 4.174 1.141 1.408 1.00 0.00 C ATOM 510 CD2 PHE A 38 1.861 1.719 1.404 1.00 0.00 C ATOM 511 CE1 PHE A 38 3.997 0.408 0.250 1.00 0.00 C ATOM 512 CE2 PHE A 38 1.678 0.987 0.246 1.00 0.00 C ATOM 513 CZ PHE A 38 2.747 0.332 -0.332 1.00 0.00 C ATOM 0 H PHE A 38 6.136 3.295 2.885 1.00 0.00 H new ATOM 0 HA PHE A 38 3.542 4.587 2.472 1.00 0.00 H new ATOM 0 HB2 PHE A 38 3.801 1.973 3.999 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.331 2.866 3.664 1.00 0.00 H new ATOM 0 HD1 PHE A 38 5.154 1.198 1.859 1.00 0.00 H new ATOM 0 HD2 PHE A 38 1.021 2.230 1.851 1.00 0.00 H new ATOM 0 HE1 PHE A 38 4.835 -0.105 -0.199 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.699 0.927 -0.206 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.606 -0.239 -1.238 1.00 0.00 H new ATOM 523 N HIS A 39 3.446 5.087 5.039 1.00 0.00 N ATOM 524 CA HIS A 39 3.627 5.725 6.338 1.00 0.00 C ATOM 525 C HIS A 39 3.632 4.688 7.457 1.00 0.00 C ATOM 526 O HIS A 39 2.672 3.936 7.624 1.00 0.00 O ATOM 527 CB HIS A 39 2.521 6.752 6.583 1.00 0.00 C ATOM 528 CG HIS A 39 2.647 7.981 5.737 1.00 0.00 C ATOM 529 ND1 HIS A 39 1.572 8.578 5.112 1.00 0.00 N ATOM 530 CD2 HIS A 39 3.729 8.728 5.416 1.00 0.00 C ATOM 531 CE1 HIS A 39 1.988 9.637 4.441 1.00 0.00 C ATOM 532 NE2 HIS A 39 3.293 9.751 4.609 1.00 0.00 N ATOM 0 H HIS A 39 2.494 5.131 4.676 1.00 0.00 H new ATOM 0 HA HIS A 39 4.591 6.234 6.335 1.00 0.00 H new ATOM 0 HB2 HIS A 39 1.555 6.286 6.391 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.532 7.042 7.634 1.00 0.00 H new ATOM 0 HD2 HIS A 39 4.746 8.553 5.735 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.367 10.297 3.855 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.881 10.480 4.205 1.00 0.00 H new ATOM 540 N ARG A 40 4.720 4.653 8.219 1.00 0.00 N ATOM 541 CA ARG A 40 4.851 3.707 9.321 1.00 0.00 C ATOM 542 C ARG A 40 3.520 3.529 10.045 1.00 0.00 C ATOM 543 O ARG A 40 3.264 2.486 10.647 1.00 0.00 O ATOM 544 CB ARG A 40 5.920 4.183 10.306 1.00 0.00 C ATOM 545 CG ARG A 40 7.318 3.687 9.973 1.00 0.00 C ATOM 546 CD ARG A 40 7.599 2.338 10.618 1.00 0.00 C ATOM 547 NE ARG A 40 8.050 2.476 12.000 1.00 0.00 N ATOM 548 CZ ARG A 40 9.303 2.758 12.340 1.00 0.00 C ATOM 549 NH1 ARG A 40 10.224 2.933 11.402 1.00 0.00 N ATOM 550 NH2 ARG A 40 9.636 2.867 13.620 1.00 0.00 N ATOM 0 H ARG A 40 5.524 5.269 8.094 1.00 0.00 H new ATOM 0 HA ARG A 40 5.152 2.745 8.907 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.925 5.273 10.325 1.00 0.00 H new ATOM 0 HB3 ARG A 40 5.654 3.848 11.308 1.00 0.00 H new ATOM 0 HG2 ARG A 40 7.428 3.605 8.892 1.00 0.00 H new ATOM 0 HG3 ARG A 40 8.054 4.415 10.314 1.00 0.00 H new ATOM 0 HD2 ARG A 40 6.696 1.728 10.590 1.00 0.00 H new ATOM 0 HD3 ARG A 40 8.358 1.811 10.040 1.00 0.00 H new ATOM 0 HE ARG A 40 7.365 2.349 12.745 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.971 2.851 10.417 1.00 0.00 H new ATOM 0 HH12 ARG A 40 11.185 3.149 11.665 1.00 0.00 H new ATOM 0 HH21 ARG A 40 8.930 2.734 14.344 1.00 0.00 H new ATOM 0 HH22 ARG A 40 10.598 3.084 13.880 1.00 0.00 H new ATOM 564 N SER A 41 2.676 4.554 9.983 1.00 0.00 N ATOM 565 CA SER A 41 1.374 4.513 10.637 1.00 0.00 C ATOM 566 C SER A 41 0.319 3.919 9.709 1.00 0.00 C ATOM 567 O SER A 41 -0.341 2.936 10.048 1.00 0.00 O ATOM 568 CB SER A 41 0.953 5.918 11.072 1.00 0.00 C ATOM 569 OG SER A 41 1.806 6.413 12.090 1.00 0.00 O ATOM 0 H SER A 41 2.871 5.423 9.486 1.00 0.00 H new ATOM 0 HA SER A 41 1.458 3.877 11.519 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.977 6.590 10.214 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.075 5.898 11.433 1.00 0.00 H new ATOM 0 HG SER A 41 1.517 7.313 12.350 1.00 0.00 H new ATOM 575 N CYS A 42 0.165 4.522 8.535 1.00 0.00 N ATOM 576 CA CYS A 42 -0.809 4.055 7.556 1.00 0.00 C ATOM 577 C CYS A 42 -0.718 2.542 7.378 1.00 0.00 C ATOM 578 O CYS A 42 -1.731 1.842 7.398 1.00 0.00 O ATOM 579 CB CYS A 42 -0.588 4.752 6.212 1.00 0.00 C ATOM 580 SG CYS A 42 -1.050 6.514 6.204 1.00 0.00 S ATOM 0 H CYS A 42 0.703 5.336 8.238 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.805 4.301 7.925 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.463 4.662 5.936 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.164 4.233 5.446 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.042 7.225 5.794 1.00 0.00 H new ATOM 585 N PHE A 43 0.501 2.045 7.203 1.00 0.00 N ATOM 586 CA PHE A 43 0.725 0.615 7.021 1.00 0.00 C ATOM 587 C PHE A 43 0.167 -0.178 8.199 1.00 0.00 C ATOM 588 O PHE A 43 0.774 -0.231 9.268 1.00 0.00 O ATOM 589 CB PHE A 43 2.219 0.328 6.860 1.00 0.00 C ATOM 590 CG PHE A 43 2.511 -1.036 6.302 1.00 0.00 C ATOM 591 CD1 PHE A 43 2.339 -1.298 4.952 1.00 0.00 C ATOM 592 CD2 PHE A 43 2.957 -2.056 7.127 1.00 0.00 C ATOM 593 CE1 PHE A 43 2.606 -2.552 4.436 1.00 0.00 C ATOM 594 CE2 PHE A 43 3.226 -3.312 6.616 1.00 0.00 C ATOM 595 CZ PHE A 43 3.051 -3.560 5.269 1.00 0.00 C ATOM 0 H PHE A 43 1.350 2.611 7.183 1.00 0.00 H new ATOM 0 HA PHE A 43 0.203 0.303 6.117 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.657 1.081 6.205 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.706 0.427 7.830 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.992 -0.513 4.296 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.096 -1.868 8.181 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.467 -2.744 3.382 1.00 0.00 H new ATOM 0 HE2 PHE A 43 3.573 -4.099 7.270 1.00 0.00 H new ATOM 0 HZ PHE A 43 3.262 -4.540 4.867 1.00 0.00 H new ATOM 605 N ARG A 44 -0.994 -0.792 7.994 1.00 0.00 N ATOM 606 CA ARG A 44 -1.635 -1.580 9.039 1.00 0.00 C ATOM 607 C ARG A 44 -2.408 -2.752 8.439 1.00 0.00 C ATOM 608 O ARG A 44 -2.502 -2.888 7.219 1.00 0.00 O ATOM 609 CB ARG A 44 -2.579 -0.702 9.864 1.00 0.00 C ATOM 610 CG ARG A 44 -1.945 0.596 10.337 1.00 0.00 C ATOM 611 CD ARG A 44 -2.967 1.506 10.999 1.00 0.00 C ATOM 612 NE ARG A 44 -2.333 2.597 11.734 1.00 0.00 N ATOM 613 CZ ARG A 44 -2.933 3.273 12.708 1.00 0.00 C ATOM 614 NH1 ARG A 44 -4.174 2.970 13.063 1.00 0.00 N ATOM 615 NH2 ARG A 44 -2.290 4.254 13.329 1.00 0.00 N ATOM 0 H ARG A 44 -1.509 -0.759 7.114 1.00 0.00 H new ATOM 0 HA ARG A 44 -0.856 -1.976 9.690 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.460 -0.469 9.266 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -2.922 -1.266 10.731 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.143 0.375 11.041 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.492 1.111 9.490 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.631 1.918 10.239 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -3.586 0.921 11.680 1.00 0.00 H new ATOM 0 HE ARG A 44 -1.378 2.854 11.486 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -4.671 2.216 12.588 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -4.632 3.491 13.811 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -1.335 4.489 13.059 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -2.751 4.773 14.077 1.00 0.00 H new ATOM 629 N CYS A 45 -2.959 -3.596 9.305 1.00 0.00 N ATOM 630 CA CYS A 45 -3.722 -4.756 8.863 1.00 0.00 C ATOM 631 C CYS A 45 -4.879 -4.335 7.960 1.00 0.00 C ATOM 632 O CYS A 45 -5.239 -3.159 7.903 1.00 0.00 O ATOM 633 CB CYS A 45 -4.258 -5.530 10.068 1.00 0.00 C ATOM 634 SG CYS A 45 -4.983 -7.149 9.651 1.00 0.00 S ATOM 0 H CYS A 45 -2.891 -3.498 10.318 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.055 -5.402 8.292 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.446 -5.680 10.780 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.013 -4.924 10.569 1.00 0.00 H new ATOM 0 HG CYS A 45 -4.649 -8.020 10.556 1.00 0.00 H new ATOM 639 N HIS A 46 -5.456 -5.303 7.256 1.00 0.00 N ATOM 640 CA HIS A 46 -6.572 -5.033 6.356 1.00 0.00 C ATOM 641 C HIS A 46 -7.892 -5.477 6.980 1.00 0.00 C ATOM 642 O HIS A 46 -8.956 -5.333 6.377 1.00 0.00 O ATOM 643 CB HIS A 46 -6.361 -5.745 5.020 1.00 0.00 C ATOM 644 CG HIS A 46 -7.545 -5.668 4.106 1.00 0.00 C ATOM 645 ND1 HIS A 46 -7.638 -4.765 3.068 1.00 0.00 N ATOM 646 CD2 HIS A 46 -8.690 -6.390 4.078 1.00 0.00 C ATOM 647 CE1 HIS A 46 -8.789 -4.933 2.443 1.00 0.00 C ATOM 648 NE2 HIS A 46 -9.446 -5.913 3.036 1.00 0.00 N ATOM 0 H HIS A 46 -5.170 -6.281 7.291 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.615 -3.958 6.183 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -5.497 -5.310 4.519 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.126 -6.792 5.209 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -8.959 -7.192 4.750 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -9.134 -4.365 1.592 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -10.366 -6.259 2.764 1.00 0.00 H new ATOM 656 N THR A 47 -7.816 -6.019 8.191 1.00 0.00 N ATOM 657 CA THR A 47 -9.003 -6.486 8.896 1.00 0.00 C ATOM 658 C THR A 47 -9.174 -5.762 10.226 1.00 0.00 C ATOM 659 O THR A 47 -10.295 -5.487 10.655 1.00 0.00 O ATOM 660 CB THR A 47 -8.942 -8.003 9.155 1.00 0.00 C ATOM 661 OG1 THR A 47 -9.169 -8.718 7.935 1.00 0.00 O ATOM 662 CG2 THR A 47 -9.977 -8.417 10.191 1.00 0.00 C ATOM 0 H THR A 47 -6.944 -6.146 8.705 1.00 0.00 H new ATOM 0 HA THR A 47 -9.857 -6.268 8.255 1.00 0.00 H new ATOM 0 HB THR A 47 -7.950 -8.244 9.538 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.127 -9.682 8.108 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.915 -9.492 10.357 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.784 -7.893 11.127 1.00 0.00 H new ATOM 0 HG23 THR A 47 -10.974 -8.162 9.831 1.00 0.00 H new ATOM 670 N CYS A 48 -8.056 -5.453 10.874 1.00 0.00 N ATOM 671 CA CYS A 48 -8.081 -4.760 12.156 1.00 0.00 C ATOM 672 C CYS A 48 -7.321 -3.439 12.076 1.00 0.00 C ATOM 673 O CYS A 48 -7.297 -2.667 13.033 1.00 0.00 O ATOM 674 CB CYS A 48 -7.477 -5.643 13.250 1.00 0.00 C ATOM 675 SG CYS A 48 -5.789 -6.223 12.888 1.00 0.00 S ATOM 0 H CYS A 48 -7.120 -5.672 10.532 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.121 -4.546 12.404 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.465 -5.086 14.187 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -8.122 -6.508 13.402 1.00 0.00 H new ATOM 0 HG CYS A 48 -5.744 -6.699 11.679 1.00 0.00 H new ATOM 680 N GLU A 49 -6.702 -3.188 10.926 1.00 0.00 N ATOM 681 CA GLU A 49 -5.940 -1.962 10.721 1.00 0.00 C ATOM 682 C GLU A 49 -4.956 -1.735 11.865 1.00 0.00 C ATOM 683 O GLU A 49 -4.900 -0.650 12.443 1.00 0.00 O ATOM 684 CB GLU A 49 -6.884 -0.764 10.600 1.00 0.00 C ATOM 685 CG GLU A 49 -7.814 -0.840 9.400 1.00 0.00 C ATOM 686 CD GLU A 49 -8.813 0.300 9.363 1.00 0.00 C ATOM 687 OE1 GLU A 49 -8.415 1.448 9.651 1.00 0.00 O ATOM 688 OE2 GLU A 49 -9.994 0.043 9.046 1.00 0.00 O ATOM 0 H GLU A 49 -6.714 -3.817 10.123 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.375 -2.066 9.795 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.482 -0.690 11.508 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.292 0.149 10.533 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -7.222 -0.829 8.485 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -8.351 -1.788 9.421 1.00 0.00 H new ATOM 695 N ALA A 50 -4.184 -2.767 12.187 1.00 0.00 N ATOM 696 CA ALA A 50 -3.201 -2.680 13.260 1.00 0.00 C ATOM 697 C ALA A 50 -1.799 -2.454 12.704 1.00 0.00 C ATOM 698 O ALA A 50 -1.407 -3.067 11.711 1.00 0.00 O ATOM 699 CB ALA A 50 -3.237 -3.941 14.111 1.00 0.00 C ATOM 0 H ALA A 50 -4.220 -3.673 11.720 1.00 0.00 H new ATOM 0 HA ALA A 50 -3.457 -1.825 13.886 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -2.498 -3.863 14.909 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -4.230 -4.058 14.546 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.009 -4.806 13.489 1.00 0.00 H new ATOM 705 N THR A 51 -1.046 -1.570 13.351 1.00 0.00 N ATOM 706 CA THR A 51 0.311 -1.261 12.921 1.00 0.00 C ATOM 707 C THR A 51 1.094 -2.534 12.618 1.00 0.00 C ATOM 708 O THR A 51 1.592 -3.200 13.527 1.00 0.00 O ATOM 709 CB THR A 51 1.068 -0.448 13.987 1.00 0.00 C ATOM 710 OG1 THR A 51 0.272 0.665 14.411 1.00 0.00 O ATOM 711 CG2 THR A 51 2.398 0.051 13.444 1.00 0.00 C ATOM 0 H THR A 51 -1.354 -1.055 14.176 1.00 0.00 H new ATOM 0 HA THR A 51 0.226 -0.664 12.013 1.00 0.00 H new ATOM 0 HB THR A 51 1.263 -1.100 14.838 1.00 0.00 H new ATOM 0 HG1 THR A 51 0.760 1.176 15.090 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.914 0.623 14.215 1.00 0.00 H new ATOM 0 HG22 THR A 51 3.013 -0.799 13.150 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.221 0.688 12.577 1.00 0.00 H new ATOM 719 N LEU A 52 1.201 -2.866 11.336 1.00 0.00 N ATOM 720 CA LEU A 52 1.925 -4.060 10.914 1.00 0.00 C ATOM 721 C LEU A 52 3.431 -3.866 11.066 1.00 0.00 C ATOM 722 O LEU A 52 4.083 -3.287 10.197 1.00 0.00 O ATOM 723 CB LEU A 52 1.588 -4.397 9.460 1.00 0.00 C ATOM 724 CG LEU A 52 0.127 -4.745 9.174 1.00 0.00 C ATOM 725 CD1 LEU A 52 -0.080 -4.998 7.689 1.00 0.00 C ATOM 726 CD2 LEU A 52 -0.303 -5.956 9.988 1.00 0.00 C ATOM 0 H LEU A 52 0.796 -2.326 10.571 1.00 0.00 H new ATOM 0 HA LEU A 52 1.617 -4.887 11.554 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.867 -3.547 8.837 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.209 -5.238 9.149 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.492 -3.897 9.468 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.126 -5.244 7.504 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.187 -4.103 7.127 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.550 -5.828 7.370 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.346 -6.189 9.771 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.321 -6.810 9.727 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.193 -5.738 11.050 1.00 0.00 H new ATOM 738 N TRP A 53 3.975 -4.356 12.174 1.00 0.00 N ATOM 739 CA TRP A 53 5.405 -4.238 12.439 1.00 0.00 C ATOM 740 C TRP A 53 6.213 -5.068 11.447 1.00 0.00 C ATOM 741 O TRP A 53 5.725 -6.045 10.877 1.00 0.00 O ATOM 742 CB TRP A 53 5.718 -4.683 13.869 1.00 0.00 C ATOM 743 CG TRP A 53 4.630 -4.350 14.845 1.00 0.00 C ATOM 744 CD1 TRP A 53 3.510 -5.086 15.106 1.00 0.00 C ATOM 745 CD2 TRP A 53 4.560 -3.196 15.689 1.00 0.00 C ATOM 746 NE1 TRP A 53 2.747 -4.459 16.061 1.00 0.00 N ATOM 747 CE2 TRP A 53 3.370 -3.298 16.436 1.00 0.00 C ATOM 748 CE3 TRP A 53 5.387 -2.087 15.888 1.00 0.00 C ATOM 749 CZ2 TRP A 53 2.988 -2.332 17.364 1.00 0.00 C ATOM 750 CZ3 TRP A 53 5.007 -1.130 16.809 1.00 0.00 C ATOM 751 CH2 TRP A 53 3.817 -1.257 17.538 1.00 0.00 C ATOM 0 H TRP A 53 3.449 -4.838 12.903 1.00 0.00 H new ATOM 0 HA TRP A 53 5.686 -3.191 12.322 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.888 -5.760 13.878 1.00 0.00 H new ATOM 0 HB3 TRP A 53 6.645 -4.211 14.194 1.00 0.00 H new ATOM 0 HD1 TRP A 53 3.261 -6.023 14.631 1.00 0.00 H new ATOM 0 HE1 TRP A 53 1.861 -4.802 16.431 1.00 0.00 H new ATOM 0 HE3 TRP A 53 6.307 -1.980 15.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 2.071 -2.428 17.926 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 5.638 -0.269 16.970 1.00 0.00 H new ATOM 0 HH2 TRP A 53 3.549 -0.492 18.251 1.00 0.00 H new ATOM 762 N PRO A 54 7.477 -4.674 11.235 1.00 0.00 N ATOM 763 CA PRO A 54 8.379 -5.369 10.312 1.00 0.00 C ATOM 764 C PRO A 54 8.790 -6.744 10.829 1.00 0.00 C ATOM 765 O PRO A 54 9.732 -7.352 10.322 1.00 0.00 O ATOM 766 CB PRO A 54 9.593 -4.441 10.236 1.00 0.00 C ATOM 767 CG PRO A 54 9.574 -3.686 11.520 1.00 0.00 C ATOM 768 CD PRO A 54 8.124 -3.519 11.881 1.00 0.00 C ATOM 0 HA PRO A 54 7.909 -5.557 9.347 1.00 0.00 H new ATOM 0 HB2 PRO A 54 10.518 -5.007 10.123 1.00 0.00 H new ATOM 0 HB3 PRO A 54 9.525 -3.769 9.381 1.00 0.00 H new ATOM 0 HG2 PRO A 54 10.110 -4.228 12.299 1.00 0.00 H new ATOM 0 HG3 PRO A 54 10.063 -2.718 11.411 1.00 0.00 H new ATOM 0 HD2 PRO A 54 7.975 -3.527 12.961 1.00 0.00 H new ATOM 0 HD3 PRO A 54 7.724 -2.575 11.511 1.00 0.00 H new ATOM 776 N GLY A 55 8.078 -7.228 11.842 1.00 0.00 N ATOM 777 CA GLY A 55 8.384 -8.528 12.410 1.00 0.00 C ATOM 778 C GLY A 55 7.162 -9.209 12.992 1.00 0.00 C ATOM 779 O GLY A 55 7.265 -9.967 13.956 1.00 0.00 O ATOM 0 H GLY A 55 7.295 -6.743 12.280 1.00 0.00 H new ATOM 0 HA2 GLY A 55 8.818 -9.165 11.639 1.00 0.00 H new ATOM 0 HA3 GLY A 55 9.137 -8.412 13.189 1.00 0.00 H new ATOM 783 N GLY A 56 5.999 -8.937 12.407 1.00 0.00 N ATOM 784 CA GLY A 56 4.768 -9.536 12.889 1.00 0.00 C ATOM 785 C GLY A 56 3.632 -9.406 11.894 1.00 0.00 C ATOM 786 O GLY A 56 2.507 -9.074 12.266 1.00 0.00 O ATOM 0 H GLY A 56 5.888 -8.313 11.608 1.00 0.00 H new ATOM 0 HA2 GLY A 56 4.940 -10.591 13.103 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.481 -9.063 13.828 1.00 0.00 H new ATOM 790 N TYR A 57 3.927 -9.666 10.625 1.00 0.00 N ATOM 791 CA TYR A 57 2.922 -9.572 9.572 1.00 0.00 C ATOM 792 C TYR A 57 3.328 -10.398 8.356 1.00 0.00 C ATOM 793 O TYR A 57 4.473 -10.836 8.245 1.00 0.00 O ATOM 794 CB TYR A 57 2.715 -8.112 9.165 1.00 0.00 C ATOM 795 CG TYR A 57 3.647 -7.651 8.067 1.00 0.00 C ATOM 796 CD1 TYR A 57 4.985 -7.388 8.330 1.00 0.00 C ATOM 797 CD2 TYR A 57 3.189 -7.481 6.767 1.00 0.00 C ATOM 798 CE1 TYR A 57 5.840 -6.966 7.330 1.00 0.00 C ATOM 799 CE2 TYR A 57 4.037 -7.061 5.760 1.00 0.00 C ATOM 800 CZ TYR A 57 5.361 -6.804 6.047 1.00 0.00 C ATOM 801 OH TYR A 57 6.210 -6.385 5.048 1.00 0.00 O ATOM 0 H TYR A 57 4.853 -9.943 10.300 1.00 0.00 H new ATOM 0 HA TYR A 57 1.985 -9.970 9.962 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.685 -7.978 8.835 1.00 0.00 H new ATOM 0 HB3 TYR A 57 2.855 -7.477 10.039 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.364 -7.516 9.333 1.00 0.00 H new ATOM 0 HD2 TYR A 57 2.152 -7.680 6.539 1.00 0.00 H new ATOM 0 HE1 TYR A 57 6.878 -6.764 7.552 1.00 0.00 H new ATOM 0 HE2 TYR A 57 3.665 -6.935 4.754 1.00 0.00 H new ATOM 0 HH TYR A 57 5.716 -6.322 4.204 1.00 0.00 H new ATOM 811 N GLU A 58 2.381 -10.605 7.446 1.00 0.00 N ATOM 812 CA GLU A 58 2.640 -11.378 6.237 1.00 0.00 C ATOM 813 C GLU A 58 1.694 -10.965 5.114 1.00 0.00 C ATOM 814 O GLU A 58 0.569 -10.534 5.364 1.00 0.00 O ATOM 815 CB GLU A 58 2.490 -12.874 6.521 1.00 0.00 C ATOM 816 CG GLU A 58 3.727 -13.504 7.137 1.00 0.00 C ATOM 817 CD GLU A 58 3.863 -14.976 6.799 1.00 0.00 C ATOM 818 OE1 GLU A 58 4.146 -15.292 5.624 1.00 0.00 O ATOM 819 OE2 GLU A 58 3.686 -15.813 7.709 1.00 0.00 O ATOM 0 H GLU A 58 1.428 -10.248 7.523 1.00 0.00 H new ATOM 0 HA GLU A 58 3.663 -11.176 5.919 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.644 -13.025 7.191 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.255 -13.390 5.590 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.612 -12.972 6.789 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.689 -13.386 8.220 1.00 0.00 H new ATOM 826 N GLN A 59 2.161 -11.098 3.876 1.00 0.00 N ATOM 827 CA GLN A 59 1.357 -10.737 2.714 1.00 0.00 C ATOM 828 C GLN A 59 0.765 -11.979 2.055 1.00 0.00 C ATOM 829 O GLN A 59 1.475 -12.750 1.409 1.00 0.00 O ATOM 830 CB GLN A 59 2.204 -9.963 1.703 1.00 0.00 C ATOM 831 CG GLN A 59 1.571 -9.871 0.324 1.00 0.00 C ATOM 832 CD GLN A 59 2.309 -8.916 -0.594 1.00 0.00 C ATOM 833 OE1 GLN A 59 3.278 -8.273 -0.191 1.00 0.00 O ATOM 834 NE2 GLN A 59 1.853 -8.819 -1.838 1.00 0.00 N ATOM 0 H GLN A 59 3.091 -11.453 3.652 1.00 0.00 H new ATOM 0 HA GLN A 59 0.538 -10.102 3.052 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.377 -8.956 2.082 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.179 -10.443 1.615 1.00 0.00 H new ATOM 0 HG2 GLN A 59 1.551 -10.862 -0.129 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.536 -9.545 0.425 1.00 0.00 H new ATOM 0 HE21 GLN A 59 1.046 -9.371 -2.130 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.310 -8.193 -2.501 1.00 0.00 H new ATOM 843 N HIS A 60 -0.541 -12.166 2.223 1.00 0.00 N ATOM 844 CA HIS A 60 -1.229 -13.314 1.644 1.00 0.00 C ATOM 845 C HIS A 60 -1.190 -13.259 0.120 1.00 0.00 C ATOM 846 O HIS A 60 -1.611 -12.282 -0.501 1.00 0.00 O ATOM 847 CB HIS A 60 -2.679 -13.364 2.127 1.00 0.00 C ATOM 848 CG HIS A 60 -3.286 -14.731 2.061 1.00 0.00 C ATOM 849 ND1 HIS A 60 -4.079 -15.153 1.015 1.00 0.00 N ATOM 850 CD2 HIS A 60 -3.211 -15.775 2.919 1.00 0.00 C ATOM 851 CE1 HIS A 60 -4.467 -16.396 1.232 1.00 0.00 C ATOM 852 NE2 HIS A 60 -3.953 -16.798 2.381 1.00 0.00 N ATOM 0 H HIS A 60 -1.143 -11.538 2.755 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.714 -14.217 1.971 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.723 -13.005 3.155 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.278 -12.680 1.525 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -4.327 -14.592 0.200 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.669 -15.799 3.853 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -5.097 -16.984 0.581 1.00 0.00 H new ATOM 860 N PRO A 61 -0.673 -14.330 -0.499 1.00 0.00 N ATOM 861 CA PRO A 61 -0.567 -14.427 -1.958 1.00 0.00 C ATOM 862 C PRO A 61 -1.928 -14.574 -2.630 1.00 0.00 C ATOM 863 O PRO A 61 -2.155 -14.046 -3.717 1.00 0.00 O ATOM 864 CB PRO A 61 0.273 -15.689 -2.169 1.00 0.00 C ATOM 865 CG PRO A 61 0.039 -16.509 -0.947 1.00 0.00 C ATOM 866 CD PRO A 61 -0.152 -15.530 0.178 1.00 0.00 C ATOM 0 HA PRO A 61 -0.130 -13.529 -2.396 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -0.034 -16.223 -3.069 1.00 0.00 H new ATOM 0 HB3 PRO A 61 1.329 -15.446 -2.287 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -0.839 -17.144 -1.065 1.00 0.00 H new ATOM 0 HG3 PRO A 61 0.885 -17.168 -0.751 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -0.852 -15.906 0.924 1.00 0.00 H new ATOM 0 HD3 PRO A 61 0.785 -15.325 0.695 1.00 0.00 H new ATOM 874 N GLY A 62 -2.832 -15.297 -1.974 1.00 0.00 N ATOM 875 CA GLY A 62 -4.159 -15.500 -2.524 1.00 0.00 C ATOM 876 C GLY A 62 -4.694 -14.264 -3.219 1.00 0.00 C ATOM 877 O GLY A 62 -4.864 -14.253 -4.438 1.00 0.00 O ATOM 0 H GLY A 62 -2.668 -15.745 -1.072 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -4.133 -16.328 -3.232 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -4.841 -15.787 -1.723 1.00 0.00 H new ATOM 881 N ASP A 63 -4.962 -13.219 -2.442 1.00 0.00 N ATOM 882 CA ASP A 63 -5.482 -11.972 -2.991 1.00 0.00 C ATOM 883 C ASP A 63 -4.346 -11.017 -3.341 1.00 0.00 C ATOM 884 O ASP A 63 -4.338 -10.411 -4.412 1.00 0.00 O ATOM 885 CB ASP A 63 -6.433 -11.309 -1.993 1.00 0.00 C ATOM 886 CG ASP A 63 -5.982 -11.487 -0.557 1.00 0.00 C ATOM 887 OD1 ASP A 63 -4.769 -11.687 -0.337 1.00 0.00 O ATOM 888 OD2 ASP A 63 -6.842 -11.428 0.347 1.00 0.00 O ATOM 0 H ASP A 63 -4.828 -13.211 -1.431 1.00 0.00 H new ATOM 0 HA ASP A 63 -6.030 -12.206 -3.904 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -6.507 -10.245 -2.218 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -7.431 -11.730 -2.112 1.00 0.00 H new ATOM 893 N GLY A 64 -3.386 -10.887 -2.430 1.00 0.00 N ATOM 894 CA GLY A 64 -2.258 -10.003 -2.661 1.00 0.00 C ATOM 895 C GLY A 64 -2.309 -8.760 -1.794 1.00 0.00 C ATOM 896 O GLY A 64 -2.013 -7.659 -2.259 1.00 0.00 O ATOM 0 H GLY A 64 -3.369 -11.378 -1.536 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -1.331 -10.542 -2.464 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.239 -9.710 -3.711 1.00 0.00 H new ATOM 900 N HIS A 65 -2.686 -8.936 -0.532 1.00 0.00 N ATOM 901 CA HIS A 65 -2.776 -7.819 0.401 1.00 0.00 C ATOM 902 C HIS A 65 -1.906 -8.066 1.630 1.00 0.00 C ATOM 903 O HIS A 65 -1.176 -9.055 1.698 1.00 0.00 O ATOM 904 CB HIS A 65 -4.228 -7.597 0.827 1.00 0.00 C ATOM 905 CG HIS A 65 -5.094 -7.047 -0.264 1.00 0.00 C ATOM 906 ND1 HIS A 65 -4.995 -5.751 -0.723 1.00 0.00 N ATOM 907 CD2 HIS A 65 -6.079 -7.627 -0.990 1.00 0.00 C ATOM 908 CE1 HIS A 65 -5.882 -5.556 -1.682 1.00 0.00 C ATOM 909 NE2 HIS A 65 -6.553 -6.679 -1.864 1.00 0.00 N ATOM 0 H HIS A 65 -2.934 -9.841 -0.132 1.00 0.00 H new ATOM 0 HA HIS A 65 -2.413 -6.925 -0.106 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.646 -8.543 1.170 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.249 -6.913 1.676 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -6.427 -8.645 -0.899 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -6.033 -4.635 -2.225 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -7.301 -6.819 -2.543 1.00 0.00 H new ATOM 917 N PHE A 66 -1.987 -7.160 2.599 1.00 0.00 N ATOM 918 CA PHE A 66 -1.206 -7.279 3.824 1.00 0.00 C ATOM 919 C PHE A 66 -2.115 -7.487 5.031 1.00 0.00 C ATOM 920 O PHE A 66 -3.028 -6.697 5.278 1.00 0.00 O ATOM 921 CB PHE A 66 -0.345 -6.030 4.029 1.00 0.00 C ATOM 922 CG PHE A 66 0.797 -5.923 3.059 1.00 0.00 C ATOM 923 CD1 PHE A 66 1.872 -6.793 3.136 1.00 0.00 C ATOM 924 CD2 PHE A 66 0.794 -4.953 2.070 1.00 0.00 C ATOM 925 CE1 PHE A 66 2.925 -6.697 2.245 1.00 0.00 C ATOM 926 CE2 PHE A 66 1.843 -4.853 1.176 1.00 0.00 C ATOM 927 CZ PHE A 66 2.910 -5.725 1.264 1.00 0.00 C ATOM 0 H PHE A 66 -2.586 -6.335 2.559 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.556 -8.148 3.727 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.975 -5.145 3.936 1.00 0.00 H new ATOM 0 HB3 PHE A 66 0.051 -6.034 5.045 1.00 0.00 H new ATOM 0 HD1 PHE A 66 1.888 -7.555 3.901 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -0.037 -4.267 1.997 1.00 0.00 H new ATOM 0 HE1 PHE A 66 3.758 -7.381 2.316 1.00 0.00 H new ATOM 0 HE2 PHE A 66 1.828 -4.093 0.409 1.00 0.00 H new ATOM 0 HZ PHE A 66 3.731 -5.647 0.567 1.00 0.00 H new ATOM 937 N TYR A 67 -1.860 -8.554 5.780 1.00 0.00 N ATOM 938 CA TYR A 67 -2.657 -8.869 6.959 1.00 0.00 C ATOM 939 C TYR A 67 -1.763 -9.259 8.133 1.00 0.00 C ATOM 940 O TYR A 67 -0.603 -9.628 7.949 1.00 0.00 O ATOM 941 CB TYR A 67 -3.637 -10.002 6.651 1.00 0.00 C ATOM 942 CG TYR A 67 -4.442 -9.781 5.391 1.00 0.00 C ATOM 943 CD1 TYR A 67 -5.660 -9.114 5.429 1.00 0.00 C ATOM 944 CD2 TYR A 67 -3.985 -10.240 4.161 1.00 0.00 C ATOM 945 CE1 TYR A 67 -6.399 -8.911 4.279 1.00 0.00 C ATOM 946 CE2 TYR A 67 -4.716 -10.040 3.007 1.00 0.00 C ATOM 947 CZ TYR A 67 -5.923 -9.375 3.071 1.00 0.00 C ATOM 948 OH TYR A 67 -6.655 -9.174 1.924 1.00 0.00 O ATOM 0 H TYR A 67 -1.107 -9.216 5.591 1.00 0.00 H new ATOM 0 HA TYR A 67 -3.219 -7.977 7.235 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -3.082 -10.936 6.558 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -4.320 -10.119 7.492 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -6.036 -8.748 6.373 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -3.041 -10.762 4.107 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -7.345 -8.391 4.326 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -4.345 -10.402 2.060 1.00 0.00 H new ATOM 0 HH TYR A 67 -6.713 -10.013 1.422 1.00 0.00 H new ATOM 958 N CYS A 68 -2.313 -9.174 9.340 1.00 0.00 N ATOM 959 CA CYS A 68 -1.568 -9.518 10.545 1.00 0.00 C ATOM 960 C CYS A 68 -1.425 -11.031 10.683 1.00 0.00 C ATOM 961 O CYS A 68 -2.020 -11.794 9.922 1.00 0.00 O ATOM 962 CB CYS A 68 -2.264 -8.945 11.781 1.00 0.00 C ATOM 963 SG CYS A 68 -3.902 -9.671 12.114 1.00 0.00 S ATOM 0 H CYS A 68 -3.272 -8.870 9.509 1.00 0.00 H new ATOM 0 HA CYS A 68 -0.572 -9.083 10.463 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -1.625 -9.102 12.650 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -2.374 -7.868 11.656 1.00 0.00 H new ATOM 0 HG CYS A 68 -4.410 -9.125 13.179 1.00 0.00 H new ATOM 968 N LEU A 69 -0.631 -11.458 11.660 1.00 0.00 N ATOM 969 CA LEU A 69 -0.410 -12.879 11.899 1.00 0.00 C ATOM 970 C LEU A 69 -1.568 -13.487 12.683 1.00 0.00 C ATOM 971 O LEU A 69 -1.464 -14.598 13.201 1.00 0.00 O ATOM 972 CB LEU A 69 0.901 -13.090 12.659 1.00 0.00 C ATOM 973 CG LEU A 69 2.120 -12.344 12.114 1.00 0.00 C ATOM 974 CD1 LEU A 69 3.369 -12.720 12.896 1.00 0.00 C ATOM 975 CD2 LEU A 69 2.308 -12.639 10.633 1.00 0.00 C ATOM 0 H LEU A 69 -0.130 -10.840 12.299 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.348 -13.379 10.932 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.749 -12.789 13.696 1.00 0.00 H new ATOM 0 HB3 LEU A 69 1.126 -14.157 12.666 1.00 0.00 H new ATOM 0 HG LEU A 69 1.950 -11.274 12.232 1.00 0.00 H new ATOM 0 HD11 LEU A 69 4.226 -12.180 12.494 1.00 0.00 H new ATOM 0 HD12 LEU A 69 3.234 -12.458 13.945 1.00 0.00 H new ATOM 0 HD13 LEU A 69 3.543 -13.793 12.810 1.00 0.00 H new ATOM 0 HD21 LEU A 69 3.180 -12.100 10.262 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.456 -13.710 10.491 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.423 -12.319 10.083 1.00 0.00 H new ATOM 987 N GLN A 70 -2.672 -12.751 12.763 1.00 0.00 N ATOM 988 CA GLN A 70 -3.851 -13.218 13.483 1.00 0.00 C ATOM 989 C GLN A 70 -5.082 -13.195 12.584 1.00 0.00 C ATOM 990 O GLN A 70 -6.134 -13.727 12.940 1.00 0.00 O ATOM 991 CB GLN A 70 -4.094 -12.355 14.722 1.00 0.00 C ATOM 992 CG GLN A 70 -5.390 -12.681 15.447 1.00 0.00 C ATOM 993 CD GLN A 70 -5.495 -11.993 16.793 1.00 0.00 C ATOM 994 OE1 GLN A 70 -4.818 -10.997 17.049 1.00 0.00 O ATOM 995 NE2 GLN A 70 -6.347 -12.522 17.663 1.00 0.00 N ATOM 0 H GLN A 70 -2.775 -11.829 12.338 1.00 0.00 H new ATOM 0 HA GLN A 70 -3.671 -14.247 13.795 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.260 -12.482 15.412 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -4.107 -11.306 14.427 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -6.234 -12.384 14.825 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -5.461 -13.759 15.588 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -6.888 -13.348 17.409 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -6.460 -12.102 18.586 1.00 0.00 H new ATOM 1004 N HIS A 71 -4.945 -12.576 11.416 1.00 0.00 N ATOM 1005 CA HIS A 71 -6.047 -12.484 10.465 1.00 0.00 C ATOM 1006 C HIS A 71 -5.638 -13.041 9.104 1.00 0.00 C ATOM 1007 O HIS A 71 -6.488 -13.389 8.284 1.00 0.00 O ATOM 1008 CB HIS A 71 -6.501 -11.031 10.318 1.00 0.00 C ATOM 1009 CG HIS A 71 -7.392 -10.567 11.429 1.00 0.00 C ATOM 1010 ND1 HIS A 71 -7.782 -9.253 11.582 1.00 0.00 N ATOM 1011 CD2 HIS A 71 -7.970 -11.250 12.444 1.00 0.00 C ATOM 1012 CE1 HIS A 71 -8.560 -9.148 12.644 1.00 0.00 C ATOM 1013 NE2 HIS A 71 -8.691 -10.346 13.185 1.00 0.00 N ATOM 0 H HIS A 71 -4.082 -12.131 11.105 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.876 -13.079 10.848 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -5.623 -10.387 10.275 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -7.027 -10.917 9.370 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -7.881 -12.309 12.636 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -9.012 -8.237 13.008 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -9.238 -10.564 14.018 1.00 0.00 H new ATOM 1021 N LEU A 72 -4.333 -13.123 8.872 1.00 0.00 N ATOM 1022 CA LEU A 72 -3.811 -13.638 7.611 1.00 0.00 C ATOM 1023 C LEU A 72 -4.478 -14.960 7.245 1.00 0.00 C ATOM 1024 O LEU A 72 -4.333 -15.969 7.935 1.00 0.00 O ATOM 1025 CB LEU A 72 -2.296 -13.826 7.701 1.00 0.00 C ATOM 1026 CG LEU A 72 -1.590 -14.224 6.405 1.00 0.00 C ATOM 1027 CD1 LEU A 72 -1.192 -12.988 5.612 1.00 0.00 C ATOM 1028 CD2 LEU A 72 -0.371 -15.084 6.703 1.00 0.00 C ATOM 0 H LEU A 72 -3.617 -12.840 9.540 1.00 0.00 H new ATOM 0 HA LEU A 72 -4.034 -12.911 6.830 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -1.856 -12.896 8.060 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -2.089 -14.588 8.453 1.00 0.00 H new ATOM 0 HG LEU A 72 -2.284 -14.810 5.802 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.691 -13.291 4.693 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -2.083 -12.411 5.366 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.516 -12.375 6.208 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.119 -15.358 5.768 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.325 -14.524 7.327 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.682 -15.987 7.227 1.00 0.00 H new ATOM 1040 N PRO A 73 -5.227 -14.958 6.131 1.00 0.00 N ATOM 1041 CA PRO A 73 -5.929 -16.150 5.647 1.00 0.00 C ATOM 1042 C PRO A 73 -4.971 -17.212 5.118 1.00 0.00 C ATOM 1043 O PRO A 73 -3.755 -17.088 5.259 1.00 0.00 O ATOM 1044 CB PRO A 73 -6.806 -15.609 4.515 1.00 0.00 C ATOM 1045 CG PRO A 73 -6.104 -14.382 4.044 1.00 0.00 C ATOM 1046 CD PRO A 73 -5.445 -13.791 5.260 1.00 0.00 C ATOM 0 HA PRO A 73 -6.490 -16.644 6.441 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -6.910 -16.338 3.712 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -7.811 -15.379 4.869 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -5.366 -14.624 3.279 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -6.806 -13.677 3.599 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -4.507 -13.297 5.008 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -6.080 -13.045 5.739 1.00 0.00 H new ATOM 1054 N GLN A 74 -5.527 -18.253 4.509 1.00 0.00 N ATOM 1055 CA GLN A 74 -4.721 -19.337 3.959 1.00 0.00 C ATOM 1056 C GLN A 74 -5.422 -19.989 2.772 1.00 0.00 C ATOM 1057 O GLN A 74 -6.454 -20.643 2.928 1.00 0.00 O ATOM 1058 CB GLN A 74 -4.435 -20.385 5.036 1.00 0.00 C ATOM 1059 CG GLN A 74 -3.144 -20.135 5.800 1.00 0.00 C ATOM 1060 CD GLN A 74 -1.975 -19.827 4.886 1.00 0.00 C ATOM 1061 OE1 GLN A 74 -1.903 -20.323 3.762 1.00 0.00 O ATOM 1062 NE2 GLN A 74 -1.050 -19.003 5.365 1.00 0.00 N ATOM 0 H GLN A 74 -6.533 -18.370 4.384 1.00 0.00 H new ATOM 0 HA GLN A 74 -3.778 -18.915 3.613 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -5.266 -20.406 5.741 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -4.387 -21.369 4.570 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -3.290 -19.304 6.490 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -2.908 -21.012 6.403 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -1.150 -18.614 6.303 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -0.240 -18.759 4.795 1.00 0.00 H new