USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 433 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 58 THR OG1 : rot 94:sc= 0.658 USER MOD Set 1.2: A 60 ASN :FLIP amide:sc= -1.89 F(o=-3.4!,f=-1.2) USER MOD Set 2.1: A 38 CYS SG : rot 166:sc= 0.26 USER MOD Set 2.2: A 41 CYS SG : rot -60:sc= -2.35 USER MOD Set 2.3: A 61 CYS SG : rot 42:sc= 0.393 USER MOD Set 2.4: A 63 GLN : amide:sc= 0.155 K(o=1.1,f=0.071) USER MOD Set 2.5: A 64 CYS SG : rot -56:sc= 1.22 USER MOD Set 2.6: A 66 THR OG1 : rot 100:sc= 1.41 USER MOD Set 3.1: A 19 CYS SG : rot 25:sc= -1.05 USER MOD Set 3.2: A 22 CYS SG : rot -46:sc= -0.998 USER MOD Set 3.3: A 46 CYS SG : rot -52:sc= -3.53! USER MOD Set 3.4: A 49 CYS SG : rot 96:sc= 0.433! USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 29 THR OG1 : rot -73:sc= 0.197 USER MOD Single : A 39 ASN : amide:sc= -0.0571 K(o=-0.057,f=-0.62!) USER MOD Single : A 50 TYR OH : rot -97:sc= 0.549 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 GLN : amide:sc= -0.0328 K(o=-0.033,f=-0.92) USER MOD Single : A 65 LYS NZ :NH3+ -112:sc= 0.0432 (180deg=0) USER MOD Single : A 68 TYR OH : rot 30:sc= -0.0417 USER MOD Single : A 69 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.079) USER MOD Single : A 74 SER OG : rot 167:sc= 0.857 USER MOD ----------------------------------------------------------------- ATOM 190 N ASP A 15 -8.791 17.069 6.485 1.00 0.00 N ATOM 191 CA ASP A 15 -9.639 16.532 5.426 1.00 0.00 C ATOM 192 C ASP A 15 -9.780 15.018 5.558 1.00 0.00 C ATOM 193 O ASP A 15 -10.889 14.490 5.609 1.00 0.00 O ATOM 194 CB ASP A 15 -9.063 16.885 4.054 1.00 0.00 C ATOM 195 CG ASP A 15 -10.070 16.694 2.937 1.00 0.00 C ATOM 196 OD1 ASP A 15 -10.938 15.806 3.067 1.00 0.00 O ATOM 197 OD2 ASP A 15 -9.989 17.431 1.932 1.00 0.00 O ATOM 0 HA ASP A 15 -10.627 16.981 5.523 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.725 17.921 4.061 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -8.188 16.265 3.860 1.00 0.00 H new ATOM 202 N GLY A 16 -8.646 14.326 5.612 1.00 0.00 N ATOM 203 CA GLY A 16 -8.665 12.880 5.736 1.00 0.00 C ATOM 204 C GLY A 16 -7.491 12.223 5.037 1.00 0.00 C ATOM 205 O GLY A 16 -6.921 11.257 5.544 1.00 0.00 O ATOM 0 H GLY A 16 -7.715 14.741 5.572 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.654 12.609 6.792 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.595 12.495 5.318 1.00 0.00 H new ATOM 209 N GLN A 17 -7.130 12.746 3.870 1.00 0.00 N ATOM 210 CA GLN A 17 -6.018 12.202 3.100 1.00 0.00 C ATOM 211 C GLN A 17 -4.894 11.738 4.021 1.00 0.00 C ATOM 212 O GLN A 17 -4.165 10.798 3.702 1.00 0.00 O ATOM 213 CB GLN A 17 -5.490 13.248 2.118 1.00 0.00 C ATOM 214 CG GLN A 17 -6.375 13.440 0.898 1.00 0.00 C ATOM 215 CD GLN A 17 -5.890 14.556 -0.006 1.00 0.00 C ATOM 216 OE1 GLN A 17 -5.376 15.571 0.463 1.00 0.00 O ATOM 217 NE2 GLN A 17 -6.052 14.373 -1.312 1.00 0.00 N ATOM 0 H GLN A 17 -7.591 13.546 3.437 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.383 11.341 2.540 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.388 14.202 2.636 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.493 12.955 1.790 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -6.413 12.510 0.332 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -7.393 13.657 1.223 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -6.483 13.516 -1.657 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.745 15.090 -1.969 1.00 0.00 H new ATOM 226 N PHE A 18 -4.760 12.402 5.163 1.00 0.00 N ATOM 227 CA PHE A 18 -3.723 12.059 6.130 1.00 0.00 C ATOM 228 C PHE A 18 -3.924 10.643 6.663 1.00 0.00 C ATOM 229 O PHE A 18 -5.009 10.290 7.126 1.00 0.00 O ATOM 230 CB PHE A 18 -3.726 13.057 7.290 1.00 0.00 C ATOM 231 CG PHE A 18 -3.594 14.487 6.850 1.00 0.00 C ATOM 232 CD1 PHE A 18 -4.712 15.219 6.483 1.00 0.00 C ATOM 233 CD2 PHE A 18 -2.352 15.099 6.802 1.00 0.00 C ATOM 234 CE1 PHE A 18 -4.594 16.536 6.078 1.00 0.00 C ATOM 235 CE2 PHE A 18 -2.228 16.415 6.399 1.00 0.00 C ATOM 236 CZ PHE A 18 -3.350 17.134 6.035 1.00 0.00 C ATOM 0 H PHE A 18 -5.356 13.181 5.442 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.759 12.105 5.623 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.651 12.943 7.855 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.907 12.817 7.968 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.687 14.755 6.514 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.471 14.541 7.083 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.473 17.096 5.796 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.254 16.881 6.369 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.254 18.162 5.717 1.00 0.00 H new ATOM 246 N CYS A 19 -2.871 9.836 6.593 1.00 0.00 N ATOM 247 CA CYS A 19 -2.930 8.459 7.066 1.00 0.00 C ATOM 248 C CYS A 19 -3.398 8.401 8.517 1.00 0.00 C ATOM 249 O CYS A 19 -3.219 9.354 9.275 1.00 0.00 O ATOM 250 CB CYS A 19 -1.558 7.793 6.935 1.00 0.00 C ATOM 251 SG CYS A 19 -1.490 6.094 7.588 1.00 0.00 S ATOM 0 H CYS A 19 -1.966 10.113 6.213 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.649 7.920 6.449 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.272 7.778 5.883 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.820 8.401 7.457 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.680 5.571 7.561 1.00 0.00 H new ATOM 256 N GLU A 20 -3.999 7.278 8.895 1.00 0.00 N ATOM 257 CA GLU A 20 -4.494 7.097 10.255 1.00 0.00 C ATOM 258 C GLU A 20 -3.584 6.161 11.045 1.00 0.00 C ATOM 259 O GLU A 20 -3.393 6.335 12.249 1.00 0.00 O ATOM 260 CB GLU A 20 -5.920 6.542 10.233 1.00 0.00 C ATOM 261 CG GLU A 20 -6.989 7.614 10.110 1.00 0.00 C ATOM 262 CD GLU A 20 -7.347 8.237 11.445 1.00 0.00 C ATOM 263 OE1 GLU A 20 -8.056 7.579 12.234 1.00 0.00 O ATOM 264 OE2 GLU A 20 -6.920 9.382 11.700 1.00 0.00 O ATOM 0 H GLU A 20 -4.155 6.480 8.279 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.499 8.071 10.745 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.017 5.847 9.399 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.093 5.972 11.146 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.641 8.393 9.432 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.884 7.180 9.664 1.00 0.00 H new ATOM 271 N ILE A 21 -3.027 5.169 10.359 1.00 0.00 N ATOM 272 CA ILE A 21 -2.137 4.206 10.996 1.00 0.00 C ATOM 273 C ILE A 21 -0.998 4.909 11.727 1.00 0.00 C ATOM 274 O ILE A 21 -0.871 4.804 12.947 1.00 0.00 O ATOM 275 CB ILE A 21 -1.543 3.223 9.970 1.00 0.00 C ATOM 276 CG1 ILE A 21 -2.662 2.471 9.245 1.00 0.00 C ATOM 277 CG2 ILE A 21 -0.599 2.247 10.655 1.00 0.00 C ATOM 278 CD1 ILE A 21 -2.195 1.746 8.002 1.00 0.00 C ATOM 0 H ILE A 21 -3.176 5.011 9.362 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.738 3.649 11.715 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.974 3.790 9.233 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.108 1.750 9.930 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.446 3.177 8.971 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.188 1.559 9.916 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.213 2.798 11.129 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.145 1.683 11.411 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.040 1.235 7.540 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.776 2.464 7.298 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.433 1.015 8.272 1.00 0.00 H new ATOM 290 N CYS A 22 -0.174 5.628 10.973 1.00 0.00 N ATOM 291 CA CYS A 22 0.954 6.351 11.548 1.00 0.00 C ATOM 292 C CYS A 22 0.603 7.819 11.771 1.00 0.00 C ATOM 293 O CYS A 22 0.927 8.396 12.809 1.00 0.00 O ATOM 294 CB CYS A 22 2.177 6.241 10.634 1.00 0.00 C ATOM 295 SG CYS A 22 1.976 7.065 9.022 1.00 0.00 S ATOM 0 H CYS A 22 -0.266 5.726 9.962 1.00 0.00 H new ATOM 0 HA CYS A 22 1.188 5.901 12.513 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.039 6.670 11.145 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.398 5.187 10.466 1.00 0.00 H new ATOM 0 HG CYS A 22 0.819 6.754 8.517 1.00 0.00 H new ATOM 300 N GLY A 23 -0.064 8.418 10.789 1.00 0.00 N ATOM 301 CA GLY A 23 -0.449 9.813 10.898 1.00 0.00 C ATOM 302 C GLY A 23 0.045 10.644 9.730 1.00 0.00 C ATOM 303 O GLY A 23 -0.690 11.473 9.194 1.00 0.00 O ATOM 0 H GLY A 23 -0.344 7.962 9.921 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.535 9.883 10.956 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.053 10.225 11.826 1.00 0.00 H new ATOM 307 N ASP A 24 1.295 10.422 9.336 1.00 0.00 N ATOM 308 CA ASP A 24 1.887 11.157 8.224 1.00 0.00 C ATOM 309 C ASP A 24 0.853 11.420 7.134 1.00 0.00 C ATOM 310 O ASP A 24 -0.093 10.652 6.966 1.00 0.00 O ATOM 311 CB ASP A 24 3.071 10.380 7.645 1.00 0.00 C ATOM 312 CG ASP A 24 4.366 10.664 8.381 1.00 0.00 C ATOM 313 OD1 ASP A 24 4.324 10.816 9.620 1.00 0.00 O ATOM 314 OD2 ASP A 24 5.421 10.735 7.717 1.00 0.00 O ATOM 0 H ASP A 24 1.917 9.740 9.770 1.00 0.00 H new ATOM 0 HA ASP A 24 2.241 12.116 8.602 1.00 0.00 H new ATOM 0 HB2 ASP A 24 2.858 9.312 7.690 1.00 0.00 H new ATOM 0 HB3 ASP A 24 3.191 10.637 6.593 1.00 0.00 H new ATOM 319 N GLN A 25 1.041 12.511 6.398 1.00 0.00 N ATOM 320 CA GLN A 25 0.123 12.876 5.326 1.00 0.00 C ATOM 321 C GLN A 25 0.359 12.013 4.091 1.00 0.00 C ATOM 322 O GLN A 25 1.414 12.089 3.461 1.00 0.00 O ATOM 323 CB GLN A 25 0.285 14.355 4.968 1.00 0.00 C ATOM 324 CG GLN A 25 -0.648 14.819 3.863 1.00 0.00 C ATOM 325 CD GLN A 25 -0.396 16.256 3.450 1.00 0.00 C ATOM 326 OE1 GLN A 25 0.742 16.727 3.464 1.00 0.00 O ATOM 327 NE2 GLN A 25 -1.458 16.962 3.080 1.00 0.00 N ATOM 0 H GLN A 25 1.820 13.157 6.525 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.894 12.704 5.678 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.107 14.957 5.859 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.315 14.535 4.662 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.529 14.170 2.996 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.680 14.717 4.198 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.383 16.532 3.083 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.349 17.935 2.792 1.00 0.00 H new ATOM 336 N ILE A 26 -0.630 11.194 3.750 1.00 0.00 N ATOM 337 CA ILE A 26 -0.530 10.318 2.590 1.00 0.00 C ATOM 338 C ILE A 26 -0.107 11.096 1.348 1.00 0.00 C ATOM 339 O ILE A 26 -0.898 11.839 0.769 1.00 0.00 O ATOM 340 CB ILE A 26 -1.866 9.606 2.305 1.00 0.00 C ATOM 341 CG1 ILE A 26 -2.284 8.760 3.510 1.00 0.00 C ATOM 342 CG2 ILE A 26 -1.751 8.742 1.058 1.00 0.00 C ATOM 343 CD1 ILE A 26 -3.640 8.108 3.348 1.00 0.00 C ATOM 0 H ILE A 26 -1.510 11.119 4.261 1.00 0.00 H new ATOM 0 HA ILE A 26 0.228 9.571 2.824 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.633 10.360 2.130 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -1.535 7.986 3.678 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.296 9.390 4.400 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.703 8.246 0.870 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.494 9.368 0.204 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.974 7.992 1.205 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.872 7.524 4.239 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.400 8.878 3.210 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.627 7.452 2.478 1.00 0.00 H new ATOM 355 N GLY A 27 1.147 10.918 0.943 1.00 0.00 N ATOM 356 CA GLY A 27 1.653 11.608 -0.228 1.00 0.00 C ATOM 357 C GLY A 27 0.964 11.167 -1.504 1.00 0.00 C ATOM 358 O GLY A 27 -0.207 10.786 -1.486 1.00 0.00 O ATOM 0 H GLY A 27 1.821 10.308 1.406 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.519 12.682 -0.099 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.724 11.429 -0.317 1.00 0.00 H new ATOM 362 N LEU A 28 1.690 11.219 -2.615 1.00 0.00 N ATOM 363 CA LEU A 28 1.141 10.823 -3.908 1.00 0.00 C ATOM 364 C LEU A 28 1.833 9.568 -4.432 1.00 0.00 C ATOM 365 O LEU A 28 2.886 9.171 -3.931 1.00 0.00 O ATOM 366 CB LEU A 28 1.290 11.961 -4.918 1.00 0.00 C ATOM 367 CG LEU A 28 0.538 13.252 -4.591 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.899 14.347 -5.582 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.964 13.007 -4.588 1.00 0.00 C ATOM 0 H LEU A 28 2.660 11.531 -2.647 1.00 0.00 H new ATOM 0 HA LEU A 28 0.082 10.602 -3.773 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.350 12.196 -5.016 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.952 11.603 -5.890 1.00 0.00 H new ATOM 0 HG LEU A 28 0.835 13.580 -3.595 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.354 15.257 -5.333 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.971 14.541 -5.535 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.632 14.028 -6.590 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.484 13.936 -4.354 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.277 12.654 -5.571 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.209 12.255 -3.838 1.00 0.00 H new ATOM 381 N THR A 29 1.236 8.949 -5.445 1.00 0.00 N ATOM 382 CA THR A 29 1.794 7.741 -6.039 1.00 0.00 C ATOM 383 C THR A 29 2.868 8.079 -7.066 1.00 0.00 C ATOM 384 O THR A 29 2.974 9.220 -7.517 1.00 0.00 O ATOM 385 CB THR A 29 0.702 6.890 -6.715 1.00 0.00 C ATOM 386 OG1 THR A 29 0.151 7.597 -7.831 1.00 0.00 O ATOM 387 CG2 THR A 29 -0.404 6.547 -5.729 1.00 0.00 C ATOM 0 H THR A 29 0.365 9.265 -5.872 1.00 0.00 H new ATOM 0 HA THR A 29 2.240 7.167 -5.227 1.00 0.00 H new ATOM 0 HB THR A 29 1.158 5.963 -7.062 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.419 8.325 -7.508 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.164 5.946 -6.229 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.014 5.983 -4.895 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.856 7.466 -5.355 1.00 0.00 H new ATOM 395 N VAL A 30 3.664 7.080 -7.435 1.00 0.00 N ATOM 396 CA VAL A 30 4.729 7.271 -8.411 1.00 0.00 C ATOM 397 C VAL A 30 4.295 8.226 -9.518 1.00 0.00 C ATOM 398 O VAL A 30 5.077 9.059 -9.974 1.00 0.00 O ATOM 399 CB VAL A 30 5.160 5.933 -9.042 1.00 0.00 C ATOM 400 CG1 VAL A 30 6.110 6.173 -10.205 1.00 0.00 C ATOM 401 CG2 VAL A 30 5.801 5.034 -7.996 1.00 0.00 C ATOM 0 H VAL A 30 3.591 6.130 -7.072 1.00 0.00 H new ATOM 0 HA VAL A 30 5.576 7.700 -7.875 1.00 0.00 H new ATOM 0 HB VAL A 30 4.273 5.430 -9.427 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.404 5.217 -10.638 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.612 6.777 -10.963 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.997 6.697 -9.848 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.100 4.093 -8.458 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.679 5.528 -7.580 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.085 4.835 -7.199 1.00 0.00 H new ATOM 411 N GLU A 31 3.043 8.098 -9.945 1.00 0.00 N ATOM 412 CA GLU A 31 2.505 8.950 -10.999 1.00 0.00 C ATOM 413 C GLU A 31 2.148 10.330 -10.454 1.00 0.00 C ATOM 414 O GLU A 31 2.597 11.350 -10.976 1.00 0.00 O ATOM 415 CB GLU A 31 1.269 8.302 -11.627 1.00 0.00 C ATOM 416 CG GLU A 31 1.594 7.340 -12.758 1.00 0.00 C ATOM 417 CD GLU A 31 1.643 8.024 -14.110 1.00 0.00 C ATOM 418 OE1 GLU A 31 0.574 8.168 -14.740 1.00 0.00 O ATOM 419 OE2 GLU A 31 2.749 8.415 -14.538 1.00 0.00 O ATOM 0 H GLU A 31 2.383 7.413 -9.578 1.00 0.00 H new ATOM 0 HA GLU A 31 3.273 9.068 -11.763 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.717 7.767 -10.854 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.611 9.085 -12.005 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.555 6.865 -12.561 1.00 0.00 H new ATOM 0 HG3 GLU A 31 0.845 6.548 -12.783 1.00 0.00 H new ATOM 426 N GLY A 32 1.337 10.353 -9.401 1.00 0.00 N ATOM 427 CA GLY A 32 0.932 11.612 -8.803 1.00 0.00 C ATOM 428 C GLY A 32 -0.422 11.525 -8.129 1.00 0.00 C ATOM 429 O GLY A 32 -0.712 12.281 -7.202 1.00 0.00 O ATOM 0 H GLY A 32 0.953 9.522 -8.951 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.679 11.920 -8.072 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.902 12.383 -9.573 1.00 0.00 H new ATOM 433 N ASP A 33 -1.256 10.601 -8.596 1.00 0.00 N ATOM 434 CA ASP A 33 -2.588 10.419 -8.033 1.00 0.00 C ATOM 435 C ASP A 33 -2.508 10.065 -6.551 1.00 0.00 C ATOM 436 O ASP A 33 -1.499 9.537 -6.082 1.00 0.00 O ATOM 437 CB ASP A 33 -3.340 9.324 -8.791 1.00 0.00 C ATOM 438 CG ASP A 33 -3.533 9.662 -10.256 1.00 0.00 C ATOM 439 OD1 ASP A 33 -2.601 10.232 -10.862 1.00 0.00 O ATOM 440 OD2 ASP A 33 -4.616 9.357 -10.797 1.00 0.00 O ATOM 0 H ASP A 33 -1.032 9.967 -9.363 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.130 11.359 -8.135 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -2.792 8.386 -8.707 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -4.313 9.167 -8.326 1.00 0.00 H new ATOM 445 N LEU A 34 -3.576 10.361 -5.819 1.00 0.00 N ATOM 446 CA LEU A 34 -3.627 10.076 -4.389 1.00 0.00 C ATOM 447 C LEU A 34 -3.543 8.575 -4.130 1.00 0.00 C ATOM 448 O LEU A 34 -4.309 7.793 -4.695 1.00 0.00 O ATOM 449 CB LEU A 34 -4.913 10.639 -3.782 1.00 0.00 C ATOM 450 CG LEU A 34 -4.933 10.774 -2.259 1.00 0.00 C ATOM 451 CD1 LEU A 34 -4.900 9.404 -1.601 1.00 0.00 C ATOM 452 CD2 LEU A 34 -3.763 11.624 -1.784 1.00 0.00 C ATOM 0 H LEU A 34 -4.419 10.798 -6.192 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.770 10.556 -3.917 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.096 11.622 -4.216 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.743 9.999 -4.081 1.00 0.00 H new ATOM 0 HG LEU A 34 -5.859 11.271 -1.970 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.915 9.520 -0.517 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.770 8.828 -1.916 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.991 8.880 -1.897 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.793 11.710 -0.698 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.826 11.155 -2.085 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.831 12.617 -2.228 1.00 0.00 H new ATOM 464 N PHE A 35 -2.610 8.179 -3.272 1.00 0.00 N ATOM 465 CA PHE A 35 -2.427 6.771 -2.937 1.00 0.00 C ATOM 466 C PHE A 35 -3.631 6.234 -2.169 1.00 0.00 C ATOM 467 O PHE A 35 -3.664 6.271 -0.939 1.00 0.00 O ATOM 468 CB PHE A 35 -1.154 6.584 -2.108 1.00 0.00 C ATOM 469 CG PHE A 35 -0.850 5.147 -1.793 1.00 0.00 C ATOM 470 CD1 PHE A 35 -0.356 4.299 -2.772 1.00 0.00 C ATOM 471 CD2 PHE A 35 -1.057 4.644 -0.519 1.00 0.00 C ATOM 472 CE1 PHE A 35 -0.076 2.977 -2.486 1.00 0.00 C ATOM 473 CE2 PHE A 35 -0.779 3.322 -0.227 1.00 0.00 C ATOM 474 CZ PHE A 35 -0.287 2.488 -1.211 1.00 0.00 C ATOM 0 H PHE A 35 -1.968 8.813 -2.795 1.00 0.00 H new ATOM 0 HA PHE A 35 -2.332 6.211 -3.867 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.311 7.015 -2.648 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -1.252 7.139 -1.175 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.188 4.676 -3.770 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -1.440 5.292 0.255 1.00 0.00 H new ATOM 0 HE1 PHE A 35 0.307 2.326 -3.258 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.946 2.942 0.770 1.00 0.00 H new ATOM 0 HZ PHE A 35 -0.067 1.455 -0.985 1.00 0.00 H new ATOM 484 N VAL A 36 -4.620 5.736 -2.905 1.00 0.00 N ATOM 485 CA VAL A 36 -5.826 5.190 -2.295 1.00 0.00 C ATOM 486 C VAL A 36 -5.603 3.759 -1.819 1.00 0.00 C ATOM 487 O VAL A 36 -5.933 2.803 -2.519 1.00 0.00 O ATOM 488 CB VAL A 36 -7.012 5.213 -3.278 1.00 0.00 C ATOM 489 CG1 VAL A 36 -8.243 4.583 -2.645 1.00 0.00 C ATOM 490 CG2 VAL A 36 -7.303 6.637 -3.728 1.00 0.00 C ATOM 0 H VAL A 36 -4.609 5.700 -3.924 1.00 0.00 H new ATOM 0 HA VAL A 36 -6.061 5.822 -1.438 1.00 0.00 H new ATOM 0 HB VAL A 36 -6.745 4.626 -4.157 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -9.070 4.608 -3.354 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -8.026 3.549 -2.378 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -8.516 5.140 -1.749 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -8.144 6.635 -4.422 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -7.550 7.249 -2.861 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -6.424 7.049 -4.224 1.00 0.00 H new ATOM 500 N ALA A 37 -5.040 3.621 -0.623 1.00 0.00 N ATOM 501 CA ALA A 37 -4.774 2.306 -0.051 1.00 0.00 C ATOM 502 C ALA A 37 -6.018 1.425 -0.100 1.00 0.00 C ATOM 503 O ALA A 37 -5.944 0.248 -0.454 1.00 0.00 O ATOM 504 CB ALA A 37 -4.278 2.444 1.380 1.00 0.00 C ATOM 0 H ALA A 37 -4.759 4.403 -0.031 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.998 1.827 -0.648 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.083 1.455 1.795 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -3.359 3.030 1.392 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -5.036 2.947 1.981 1.00 0.00 H new ATOM 510 N CYS A 38 -7.160 2.001 0.258 1.00 0.00 N ATOM 511 CA CYS A 38 -8.421 1.269 0.257 1.00 0.00 C ATOM 512 C CYS A 38 -9.512 2.065 -0.453 1.00 0.00 C ATOM 513 O CYS A 38 -9.564 3.290 -0.355 1.00 0.00 O ATOM 514 CB CYS A 38 -8.853 0.954 1.691 1.00 0.00 C ATOM 515 SG CYS A 38 -10.230 -0.233 1.808 1.00 0.00 S ATOM 0 H CYS A 38 -7.238 2.974 0.553 1.00 0.00 H new ATOM 0 HA CYS A 38 -8.270 0.334 -0.283 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.998 0.557 2.238 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -9.144 1.882 2.184 1.00 0.00 H new ATOM 0 HG CYS A 38 -10.335 -0.656 3.033 1.00 0.00 H new ATOM 520 N ASN A 39 -10.382 1.358 -1.167 1.00 0.00 N ATOM 521 CA ASN A 39 -11.473 1.999 -1.894 1.00 0.00 C ATOM 522 C ASN A 39 -12.825 1.588 -1.319 1.00 0.00 C ATOM 523 O ASN A 39 -13.747 2.398 -1.235 1.00 0.00 O ATOM 524 CB ASN A 39 -11.406 1.636 -3.378 1.00 0.00 C ATOM 525 CG ASN A 39 -12.175 2.613 -4.247 1.00 0.00 C ATOM 526 OD1 ASN A 39 -13.331 2.931 -3.968 1.00 0.00 O ATOM 527 ND2 ASN A 39 -11.535 3.093 -5.307 1.00 0.00 N ATOM 0 H ASN A 39 -10.353 0.342 -1.258 1.00 0.00 H new ATOM 0 HA ASN A 39 -11.365 3.078 -1.785 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -10.364 1.612 -3.697 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -11.806 0.632 -3.522 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -12.002 3.753 -5.929 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -10.577 2.801 -5.499 1.00 0.00 H new ATOM 534 N GLU A 40 -12.934 0.323 -0.923 1.00 0.00 N ATOM 535 CA GLU A 40 -14.173 -0.195 -0.356 1.00 0.00 C ATOM 536 C GLU A 40 -14.705 0.735 0.730 1.00 0.00 C ATOM 537 O GLU A 40 -15.826 1.237 0.640 1.00 0.00 O ATOM 538 CB GLU A 40 -13.950 -1.595 0.220 1.00 0.00 C ATOM 539 CG GLU A 40 -15.191 -2.471 0.187 1.00 0.00 C ATOM 540 CD GLU A 40 -15.415 -3.116 -1.167 1.00 0.00 C ATOM 541 OE1 GLU A 40 -14.439 -3.225 -1.939 1.00 0.00 O ATOM 542 OE2 GLU A 40 -16.564 -3.511 -1.454 1.00 0.00 O ATOM 0 H GLU A 40 -12.180 -0.361 -0.985 1.00 0.00 H new ATOM 0 HA GLU A 40 -14.912 -0.252 -1.155 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -13.154 -2.086 -0.339 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -13.607 -1.504 1.251 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -15.102 -3.249 0.945 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -16.062 -1.870 0.447 1.00 0.00 H new ATOM 549 N CYS A 41 -13.893 0.961 1.758 1.00 0.00 N ATOM 550 CA CYS A 41 -14.280 1.829 2.863 1.00 0.00 C ATOM 551 C CYS A 41 -13.614 3.196 2.740 1.00 0.00 C ATOM 552 O CYS A 41 -14.231 4.226 3.009 1.00 0.00 O ATOM 553 CB CYS A 41 -13.907 1.186 4.200 1.00 0.00 C ATOM 554 SG CYS A 41 -12.167 1.430 4.682 1.00 0.00 S ATOM 0 H CYS A 41 -12.962 0.554 1.848 1.00 0.00 H new ATOM 0 HA CYS A 41 -15.361 1.966 2.823 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -14.550 1.595 4.980 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -14.112 0.117 4.147 1.00 0.00 H new ATOM 0 HG CYS A 41 -11.390 0.904 3.782 1.00 0.00 H new ATOM 559 N GLY A 42 -12.349 3.197 2.331 1.00 0.00 N ATOM 560 CA GLY A 42 -11.619 4.442 2.179 1.00 0.00 C ATOM 561 C GLY A 42 -10.703 4.724 3.353 1.00 0.00 C ATOM 562 O GLY A 42 -10.529 5.876 3.752 1.00 0.00 O ATOM 0 H GLY A 42 -11.817 2.358 2.102 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.029 4.404 1.263 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -12.327 5.264 2.069 1.00 0.00 H new ATOM 566 N PHE A 43 -10.116 3.670 3.911 1.00 0.00 N ATOM 567 CA PHE A 43 -9.215 3.810 5.049 1.00 0.00 C ATOM 568 C PHE A 43 -7.924 4.511 4.638 1.00 0.00 C ATOM 569 O PHE A 43 -7.221 4.084 3.722 1.00 0.00 O ATOM 570 CB PHE A 43 -8.896 2.437 5.645 1.00 0.00 C ATOM 571 CG PHE A 43 -7.993 2.500 6.843 1.00 0.00 C ATOM 572 CD1 PHE A 43 -8.365 3.212 7.972 1.00 0.00 C ATOM 573 CD2 PHE A 43 -6.771 1.845 6.841 1.00 0.00 C ATOM 574 CE1 PHE A 43 -7.535 3.272 9.075 1.00 0.00 C ATOM 575 CE2 PHE A 43 -5.937 1.901 7.942 1.00 0.00 C ATOM 576 CZ PHE A 43 -6.320 2.614 9.061 1.00 0.00 C ATOM 0 H PHE A 43 -10.248 2.710 3.593 1.00 0.00 H new ATOM 0 HA PHE A 43 -9.714 4.419 5.803 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -9.828 1.947 5.927 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -8.429 1.817 4.880 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -9.315 3.726 7.990 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.467 1.285 5.969 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -7.836 3.833 9.948 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -4.987 1.388 7.927 1.00 0.00 H new ATOM 0 HZ PHE A 43 -5.671 2.657 9.923 1.00 0.00 H new ATOM 586 N PRO A 44 -7.604 5.614 5.330 1.00 0.00 N ATOM 587 CA PRO A 44 -6.397 6.399 5.055 1.00 0.00 C ATOM 588 C PRO A 44 -5.123 5.661 5.453 1.00 0.00 C ATOM 589 O PRO A 44 -4.814 5.533 6.637 1.00 0.00 O ATOM 590 CB PRO A 44 -6.583 7.650 5.918 1.00 0.00 C ATOM 591 CG PRO A 44 -7.480 7.216 7.025 1.00 0.00 C ATOM 592 CD PRO A 44 -8.397 6.181 6.434 1.00 0.00 C ATOM 0 HA PRO A 44 -6.282 6.612 3.992 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.629 8.013 6.301 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -7.027 8.464 5.345 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -6.905 6.801 7.853 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -8.047 8.059 7.421 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -8.669 5.420 7.166 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -9.326 6.625 6.075 1.00 0.00 H new ATOM 600 N ALA A 45 -4.388 5.179 4.457 1.00 0.00 N ATOM 601 CA ALA A 45 -3.147 4.456 4.704 1.00 0.00 C ATOM 602 C ALA A 45 -2.070 4.856 3.700 1.00 0.00 C ATOM 603 O ALA A 45 -2.205 4.613 2.500 1.00 0.00 O ATOM 604 CB ALA A 45 -3.390 2.955 4.651 1.00 0.00 C ATOM 0 H ALA A 45 -4.630 5.276 3.471 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.794 4.720 5.701 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -2.454 2.428 4.837 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -4.120 2.678 5.411 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.770 2.682 3.666 1.00 0.00 H new ATOM 610 N CYS A 46 -1.002 5.469 4.198 1.00 0.00 N ATOM 611 CA CYS A 46 0.098 5.904 3.345 1.00 0.00 C ATOM 612 C CYS A 46 0.717 4.718 2.610 1.00 0.00 C ATOM 613 O CYS A 46 0.268 3.581 2.755 1.00 0.00 O ATOM 614 CB CYS A 46 1.166 6.616 4.177 1.00 0.00 C ATOM 615 SG CYS A 46 1.885 5.589 5.499 1.00 0.00 S ATOM 0 H CYS A 46 -0.874 5.676 5.189 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.301 6.600 2.607 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.965 6.949 3.515 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.729 7.509 4.623 1.00 0.00 H new ATOM 0 HG CYS A 46 0.931 5.086 6.225 1.00 0.00 H new ATOM 620 N ARG A 47 1.750 4.993 1.820 1.00 0.00 N ATOM 621 CA ARG A 47 2.430 3.950 1.061 1.00 0.00 C ATOM 622 C ARG A 47 3.179 3.002 1.992 1.00 0.00 C ATOM 623 O ARG A 47 3.025 1.782 1.931 1.00 0.00 O ATOM 624 CB ARG A 47 3.403 4.572 0.058 1.00 0.00 C ATOM 625 CG ARG A 47 3.524 3.789 -1.239 1.00 0.00 C ATOM 626 CD ARG A 47 3.774 4.708 -2.424 1.00 0.00 C ATOM 627 NE ARG A 47 4.561 5.881 -2.051 1.00 0.00 N ATOM 628 CZ ARG A 47 5.838 5.825 -1.691 1.00 0.00 C ATOM 629 NH1 ARG A 47 6.470 4.660 -1.657 1.00 0.00 N ATOM 630 NH2 ARG A 47 6.486 6.936 -1.365 1.00 0.00 N ATOM 0 H ARG A 47 2.134 5.929 1.689 1.00 0.00 H new ATOM 0 HA ARG A 47 1.676 3.379 0.519 1.00 0.00 H new ATOM 0 HB2 ARG A 47 3.078 5.587 -0.169 1.00 0.00 H new ATOM 0 HB3 ARG A 47 4.388 4.649 0.519 1.00 0.00 H new ATOM 0 HG2 ARG A 47 4.339 3.070 -1.156 1.00 0.00 H new ATOM 0 HG3 ARG A 47 2.611 3.218 -1.407 1.00 0.00 H new ATOM 0 HD2 ARG A 47 4.294 4.156 -3.207 1.00 0.00 H new ATOM 0 HD3 ARG A 47 2.820 5.029 -2.841 1.00 0.00 H new ATOM 0 HE ARG A 47 4.105 6.793 -2.068 1.00 0.00 H new ATOM 0 HH11 ARG A 47 5.975 3.804 -1.908 1.00 0.00 H new ATOM 0 HH12 ARG A 47 7.451 4.620 -1.380 1.00 0.00 H new ATOM 0 HH21 ARG A 47 6.003 7.834 -1.391 1.00 0.00 H new ATOM 0 HH22 ARG A 47 7.467 6.892 -1.089 1.00 0.00 H new ATOM 644 N PRO A 48 4.012 3.573 2.874 1.00 0.00 N ATOM 645 CA PRO A 48 4.802 2.797 3.835 1.00 0.00 C ATOM 646 C PRO A 48 3.937 2.160 4.916 1.00 0.00 C ATOM 647 O PRO A 48 4.438 1.746 5.962 1.00 0.00 O ATOM 648 CB PRO A 48 5.741 3.840 4.447 1.00 0.00 C ATOM 649 CG PRO A 48 5.025 5.136 4.284 1.00 0.00 C ATOM 650 CD PRO A 48 4.246 5.021 3.003 1.00 0.00 C ATOM 0 HA PRO A 48 5.320 1.965 3.359 1.00 0.00 H new ATOM 0 HB2 PRO A 48 5.939 3.627 5.497 1.00 0.00 H new ATOM 0 HB3 PRO A 48 6.704 3.853 3.937 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.362 5.324 5.128 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.728 5.967 4.240 1.00 0.00 H new ATOM 0 HD2 PRO A 48 3.309 5.577 3.051 1.00 0.00 H new ATOM 0 HD3 PRO A 48 4.807 5.414 2.155 1.00 0.00 H new ATOM 658 N CYS A 49 2.636 2.083 4.658 1.00 0.00 N ATOM 659 CA CYS A 49 1.700 1.496 5.609 1.00 0.00 C ATOM 660 C CYS A 49 0.874 0.394 4.950 1.00 0.00 C ATOM 661 O CYS A 49 0.546 -0.611 5.580 1.00 0.00 O ATOM 662 CB CYS A 49 0.773 2.573 6.176 1.00 0.00 C ATOM 663 SG CYS A 49 1.384 3.347 7.708 1.00 0.00 S ATOM 0 H CYS A 49 2.206 2.420 3.797 1.00 0.00 H new ATOM 0 HA CYS A 49 2.276 1.057 6.423 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.629 3.347 5.422 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.204 2.131 6.369 1.00 0.00 H new ATOM 0 HG CYS A 49 1.998 4.456 7.419 1.00 0.00 H new ATOM 668 N TYR A 50 0.543 0.591 3.679 1.00 0.00 N ATOM 669 CA TYR A 50 -0.246 -0.384 2.935 1.00 0.00 C ATOM 670 C TYR A 50 0.610 -1.578 2.525 1.00 0.00 C ATOM 671 O TYR A 50 0.220 -2.729 2.718 1.00 0.00 O ATOM 672 CB TYR A 50 -0.860 0.267 1.694 1.00 0.00 C ATOM 673 CG TYR A 50 -1.525 -0.719 0.760 1.00 0.00 C ATOM 674 CD1 TYR A 50 -0.777 -1.666 0.071 1.00 0.00 C ATOM 675 CD2 TYR A 50 -2.901 -0.704 0.567 1.00 0.00 C ATOM 676 CE1 TYR A 50 -1.380 -2.568 -0.784 1.00 0.00 C ATOM 677 CE2 TYR A 50 -3.512 -1.603 -0.285 1.00 0.00 C ATOM 678 CZ TYR A 50 -2.748 -2.533 -0.958 1.00 0.00 C ATOM 679 OH TYR A 50 -3.353 -3.431 -1.808 1.00 0.00 O ATOM 0 H TYR A 50 0.809 1.417 3.142 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.046 -0.739 3.585 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -1.594 1.009 2.009 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -0.080 0.801 1.150 1.00 0.00 H new ATOM 0 HD1 TYR A 50 0.294 -1.697 0.206 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.503 0.023 1.092 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -0.784 -3.297 -1.313 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.583 -1.578 -0.423 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.491 -3.012 -2.683 1.00 0.00 H new ATOM 689 N GLU A 51 1.780 -1.295 1.960 1.00 0.00 N ATOM 690 CA GLU A 51 2.691 -2.346 1.523 1.00 0.00 C ATOM 691 C GLU A 51 3.018 -3.295 2.673 1.00 0.00 C ATOM 692 O GLU A 51 2.882 -4.512 2.545 1.00 0.00 O ATOM 693 CB GLU A 51 3.980 -1.735 0.968 1.00 0.00 C ATOM 694 CG GLU A 51 3.870 -1.297 -0.482 1.00 0.00 C ATOM 695 CD GLU A 51 2.990 -0.074 -0.657 1.00 0.00 C ATOM 696 OE1 GLU A 51 1.837 -0.100 -0.177 1.00 0.00 O ATOM 697 OE2 GLU A 51 3.454 0.908 -1.273 1.00 0.00 O ATOM 0 H GLU A 51 2.119 -0.347 1.794 1.00 0.00 H new ATOM 0 HA GLU A 51 2.198 -2.915 0.735 1.00 0.00 H new ATOM 0 HB2 GLU A 51 4.257 -0.875 1.578 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.786 -2.463 1.059 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.866 -1.082 -0.869 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.468 -2.118 -1.076 1.00 0.00 H new ATOM 704 N TYR A 52 3.451 -2.729 3.794 1.00 0.00 N ATOM 705 CA TYR A 52 3.801 -3.523 4.965 1.00 0.00 C ATOM 706 C TYR A 52 2.612 -4.359 5.431 1.00 0.00 C ATOM 707 O TYR A 52 2.746 -5.554 5.694 1.00 0.00 O ATOM 708 CB TYR A 52 4.276 -2.615 6.100 1.00 0.00 C ATOM 709 CG TYR A 52 3.984 -3.164 7.478 1.00 0.00 C ATOM 710 CD1 TYR A 52 4.788 -4.148 8.040 1.00 0.00 C ATOM 711 CD2 TYR A 52 2.905 -2.699 8.219 1.00 0.00 C ATOM 712 CE1 TYR A 52 4.525 -4.654 9.299 1.00 0.00 C ATOM 713 CE2 TYR A 52 2.634 -3.197 9.479 1.00 0.00 C ATOM 714 CZ TYR A 52 3.447 -4.175 10.014 1.00 0.00 C ATOM 715 OH TYR A 52 3.182 -4.675 11.268 1.00 0.00 O ATOM 0 H TYR A 52 3.568 -1.723 3.916 1.00 0.00 H new ATOM 0 HA TYR A 52 4.610 -4.198 4.686 1.00 0.00 H new ATOM 0 HB2 TYR A 52 5.350 -2.456 6.002 1.00 0.00 H new ATOM 0 HB3 TYR A 52 3.799 -1.640 5.998 1.00 0.00 H new ATOM 0 HD1 TYR A 52 5.633 -4.524 7.483 1.00 0.00 H new ATOM 0 HD2 TYR A 52 2.266 -1.934 7.803 1.00 0.00 H new ATOM 0 HE1 TYR A 52 5.160 -5.420 9.720 1.00 0.00 H new ATOM 0 HE2 TYR A 52 1.791 -2.823 10.041 1.00 0.00 H new ATOM 0 HH TYR A 52 2.390 -4.231 11.636 1.00 0.00 H new ATOM 725 N GLU A 53 1.451 -3.721 5.531 1.00 0.00 N ATOM 726 CA GLU A 53 0.239 -4.405 5.965 1.00 0.00 C ATOM 727 C GLU A 53 0.061 -5.724 5.219 1.00 0.00 C ATOM 728 O GLU A 53 -0.534 -6.668 5.738 1.00 0.00 O ATOM 729 CB GLU A 53 -0.984 -3.512 5.744 1.00 0.00 C ATOM 730 CG GLU A 53 -2.286 -4.285 5.611 1.00 0.00 C ATOM 731 CD GLU A 53 -3.488 -3.490 6.082 1.00 0.00 C ATOM 732 OE1 GLU A 53 -3.446 -2.244 5.998 1.00 0.00 O ATOM 733 OE2 GLU A 53 -4.471 -4.113 6.535 1.00 0.00 O ATOM 0 H GLU A 53 1.324 -2.732 5.317 1.00 0.00 H new ATOM 0 HA GLU A 53 0.335 -4.620 7.029 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.069 -2.814 6.577 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -0.831 -2.917 4.844 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.430 -4.570 4.569 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.217 -5.207 6.187 1.00 0.00 H new ATOM 740 N ARG A 54 0.580 -5.780 3.996 1.00 0.00 N ATOM 741 CA ARG A 54 0.478 -6.981 3.177 1.00 0.00 C ATOM 742 C ARG A 54 1.737 -7.834 3.303 1.00 0.00 C ATOM 743 O ARG A 54 1.678 -9.061 3.221 1.00 0.00 O ATOM 744 CB ARG A 54 0.246 -6.607 1.712 1.00 0.00 C ATOM 745 CG ARG A 54 -1.222 -6.486 1.339 1.00 0.00 C ATOM 746 CD ARG A 54 -1.420 -5.560 0.149 1.00 0.00 C ATOM 747 NE ARG A 54 -0.576 -5.933 -0.982 1.00 0.00 N ATOM 748 CZ ARG A 54 -0.844 -6.949 -1.796 1.00 0.00 C ATOM 749 NH1 ARG A 54 -1.928 -7.687 -1.604 1.00 0.00 N ATOM 750 NH2 ARG A 54 -0.027 -7.226 -2.804 1.00 0.00 N ATOM 0 H ARG A 54 1.075 -5.007 3.551 1.00 0.00 H new ATOM 0 HA ARG A 54 -0.371 -7.563 3.535 1.00 0.00 H new ATOM 0 HB2 ARG A 54 0.744 -5.660 1.505 1.00 0.00 H new ATOM 0 HB3 ARG A 54 0.713 -7.359 1.076 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -1.621 -7.473 1.104 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -1.786 -6.109 2.192 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -2.466 -5.582 -0.157 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -1.196 -4.535 0.446 1.00 0.00 H new ATOM 0 HE ARG A 54 0.266 -5.384 -1.157 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -2.558 -7.476 -0.830 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -2.132 -8.466 -2.230 1.00 0.00 H new ATOM 0 HH21 ARG A 54 0.807 -6.659 -2.955 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -0.233 -8.006 -3.428 1.00 0.00 H new ATOM 764 N ARG A 55 2.874 -7.175 3.501 1.00 0.00 N ATOM 765 CA ARG A 55 4.147 -7.872 3.636 1.00 0.00 C ATOM 766 C ARG A 55 4.189 -8.684 4.927 1.00 0.00 C ATOM 767 O ARG A 55 4.199 -9.914 4.898 1.00 0.00 O ATOM 768 CB ARG A 55 5.305 -6.873 3.612 1.00 0.00 C ATOM 769 CG ARG A 55 6.632 -7.487 3.195 1.00 0.00 C ATOM 770 CD ARG A 55 7.412 -7.997 4.397 1.00 0.00 C ATOM 771 NE ARG A 55 8.699 -8.569 4.012 1.00 0.00 N ATOM 772 CZ ARG A 55 9.749 -8.629 4.823 1.00 0.00 C ATOM 773 NH1 ARG A 55 9.664 -8.155 6.058 1.00 0.00 N ATOM 774 NH2 ARG A 55 10.886 -9.165 4.399 1.00 0.00 N ATOM 0 H ARG A 55 2.939 -6.160 3.571 1.00 0.00 H new ATOM 0 HA ARG A 55 4.248 -8.556 2.793 1.00 0.00 H new ATOM 0 HB2 ARG A 55 5.059 -6.061 2.927 1.00 0.00 H new ATOM 0 HB3 ARG A 55 5.414 -6.432 4.603 1.00 0.00 H new ATOM 0 HG2 ARG A 55 6.452 -8.308 2.501 1.00 0.00 H new ATOM 0 HG3 ARG A 55 7.226 -6.745 2.663 1.00 0.00 H new ATOM 0 HD2 ARG A 55 7.574 -7.178 5.098 1.00 0.00 H new ATOM 0 HD3 ARG A 55 6.822 -8.751 4.919 1.00 0.00 H new ATOM 0 HE ARG A 55 8.797 -8.943 3.068 1.00 0.00 H new ATOM 0 HH11 ARG A 55 8.791 -7.743 6.387 1.00 0.00 H new ATOM 0 HH12 ARG A 55 10.472 -8.202 6.679 1.00 0.00 H new ATOM 0 HH21 ARG A 55 10.954 -9.531 3.450 1.00 0.00 H new ATOM 0 HH22 ARG A 55 11.692 -9.211 5.022 1.00 0.00 H new ATOM 788 N GLU A 56 4.213 -7.986 6.059 1.00 0.00 N ATOM 789 CA GLU A 56 4.254 -8.642 7.360 1.00 0.00 C ATOM 790 C GLU A 56 2.900 -8.552 8.058 1.00 0.00 C ATOM 791 O GLU A 56 2.585 -9.360 8.931 1.00 0.00 O ATOM 792 CB GLU A 56 5.337 -8.013 8.239 1.00 0.00 C ATOM 793 CG GLU A 56 6.747 -8.444 7.871 1.00 0.00 C ATOM 794 CD GLU A 56 7.779 -7.987 8.883 1.00 0.00 C ATOM 795 OE1 GLU A 56 7.852 -6.768 9.147 1.00 0.00 O ATOM 796 OE2 GLU A 56 8.515 -8.847 9.410 1.00 0.00 O ATOM 0 H GLU A 56 4.205 -6.967 6.100 1.00 0.00 H new ATOM 0 HA GLU A 56 4.491 -9.694 7.201 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.267 -6.928 8.166 1.00 0.00 H new ATOM 0 HB3 GLU A 56 5.146 -8.275 9.280 1.00 0.00 H new ATOM 0 HG2 GLU A 56 6.781 -9.530 7.788 1.00 0.00 H new ATOM 0 HG3 GLU A 56 7.002 -8.041 6.891 1.00 0.00 H new ATOM 803 N GLY A 57 2.104 -7.562 7.667 1.00 0.00 N ATOM 804 CA GLY A 57 0.794 -7.384 8.265 1.00 0.00 C ATOM 805 C GLY A 57 -0.103 -8.590 8.070 1.00 0.00 C ATOM 806 O GLY A 57 0.379 -9.703 7.855 1.00 0.00 O ATOM 0 H GLY A 57 2.343 -6.880 6.947 1.00 0.00 H new ATOM 0 HA2 GLY A 57 0.909 -7.189 9.331 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.316 -6.506 7.830 1.00 0.00 H new ATOM 810 N THR A 58 -1.412 -8.372 8.145 1.00 0.00 N ATOM 811 CA THR A 58 -2.378 -9.450 7.978 1.00 0.00 C ATOM 812 C THR A 58 -3.009 -9.413 6.591 1.00 0.00 C ATOM 813 O THR A 58 -3.776 -10.302 6.225 1.00 0.00 O ATOM 814 CB THR A 58 -3.492 -9.376 9.039 1.00 0.00 C ATOM 815 OG1 THR A 58 -4.277 -8.195 8.843 1.00 0.00 O ATOM 816 CG2 THR A 58 -2.904 -9.373 10.442 1.00 0.00 C ATOM 0 H THR A 58 -1.828 -7.457 8.321 1.00 0.00 H new ATOM 0 HA THR A 58 -1.832 -10.385 8.101 1.00 0.00 H new ATOM 0 HB THR A 58 -4.126 -10.256 8.930 1.00 0.00 H new ATOM 0 HG1 THR A 58 -5.054 -8.408 8.285 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.710 -9.320 11.174 1.00 0.00 H new ATOM 0 HG22 THR A 58 -2.331 -10.287 10.598 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.249 -8.510 10.560 1.00 0.00 H new ATOM 824 N GLN A 59 -2.680 -8.378 5.824 1.00 0.00 N ATOM 825 CA GLN A 59 -3.216 -8.226 4.477 1.00 0.00 C ATOM 826 C GLN A 59 -4.722 -7.987 4.514 1.00 0.00 C ATOM 827 O GLN A 59 -5.453 -8.432 3.630 1.00 0.00 O ATOM 828 CB GLN A 59 -2.906 -9.467 3.638 1.00 0.00 C ATOM 829 CG GLN A 59 -1.426 -9.811 3.585 1.00 0.00 C ATOM 830 CD GLN A 59 -1.177 -11.298 3.429 1.00 0.00 C ATOM 831 OE1 GLN A 59 -2.075 -12.053 3.054 1.00 0.00 O ATOM 832 NE2 GLN A 59 0.046 -11.727 3.717 1.00 0.00 N ATOM 0 H GLN A 59 -2.045 -7.633 6.112 1.00 0.00 H new ATOM 0 HA GLN A 59 -2.739 -7.359 4.020 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -3.454 -10.317 4.045 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -3.271 -9.310 2.623 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -0.963 -9.280 2.753 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -0.942 -9.459 4.496 1.00 0.00 H new ATOM 0 HE21 GLN A 59 0.759 -11.066 4.024 1.00 0.00 H new ATOM 0 HE22 GLN A 59 0.272 -12.718 3.631 1.00 0.00 H new ATOM 841 N ASN A 60 -5.179 -7.281 5.543 1.00 0.00 N ATOM 842 CA ASN A 60 -6.599 -6.983 5.696 1.00 0.00 C ATOM 843 C ASN A 60 -6.802 -5.599 6.305 1.00 0.00 C ATOM 844 O ASN A 60 -6.340 -5.322 7.412 1.00 0.00 O ATOM 845 CB ASN A 60 -7.272 -8.042 6.571 1.00 0.00 C ATOM 846 CG ASN A 60 -6.679 -9.422 6.368 1.00 0.00 C ATOM 847 OD1 ASN A 60 -5.911 -9.886 7.347 1.00 0.00 O flip ATOM 848 ND2 ASN A 60 -6.909 -10.064 5.343 1.00 0.00 N flip ATOM 0 H ASN A 60 -4.587 -6.904 6.283 1.00 0.00 H new ATOM 0 HA ASN A 60 -7.056 -6.995 4.707 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -7.175 -7.759 7.619 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -8.338 -8.071 6.346 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -7.505 -9.668 4.616 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.503 -10.992 5.221 1.00 0.00 H new ATOM 855 N CYS A 61 -7.496 -4.733 5.574 1.00 0.00 N ATOM 856 CA CYS A 61 -7.762 -3.378 6.041 1.00 0.00 C ATOM 857 C CYS A 61 -8.224 -3.384 7.495 1.00 0.00 C ATOM 858 O CYS A 61 -9.203 -4.036 7.859 1.00 0.00 O ATOM 859 CB CYS A 61 -8.821 -2.711 5.161 1.00 0.00 C ATOM 860 SG CYS A 61 -9.153 -0.971 5.586 1.00 0.00 S ATOM 0 H CYS A 61 -7.884 -4.946 4.655 1.00 0.00 H new ATOM 0 HA CYS A 61 -6.834 -2.810 5.975 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -8.500 -2.765 4.121 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.750 -3.276 5.237 1.00 0.00 H new ATOM 0 HG CYS A 61 -8.032 -0.365 5.841 1.00 0.00 H new ATOM 865 N PRO A 62 -7.504 -2.640 8.348 1.00 0.00 N ATOM 866 CA PRO A 62 -7.821 -2.542 9.776 1.00 0.00 C ATOM 867 C PRO A 62 -9.108 -1.766 10.032 1.00 0.00 C ATOM 868 O PRO A 62 -9.498 -1.555 11.180 1.00 0.00 O ATOM 869 CB PRO A 62 -6.619 -1.792 10.355 1.00 0.00 C ATOM 870 CG PRO A 62 -6.076 -1.006 9.212 1.00 0.00 C ATOM 871 CD PRO A 62 -6.324 -1.837 7.984 1.00 0.00 C ATOM 0 HA PRO A 62 -7.986 -3.521 10.225 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -6.917 -1.141 11.177 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -5.874 -2.483 10.750 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -6.570 -0.038 9.134 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -5.012 -0.811 9.343 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -6.515 -1.215 7.110 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -5.467 -2.467 7.745 1.00 0.00 H new ATOM 879 N GLN A 63 -9.763 -1.343 8.955 1.00 0.00 N ATOM 880 CA GLN A 63 -11.006 -0.590 9.065 1.00 0.00 C ATOM 881 C GLN A 63 -12.186 -1.408 8.551 1.00 0.00 C ATOM 882 O GLN A 63 -13.241 -1.462 9.184 1.00 0.00 O ATOM 883 CB GLN A 63 -10.902 0.722 8.285 1.00 0.00 C ATOM 884 CG GLN A 63 -12.227 1.456 8.150 1.00 0.00 C ATOM 885 CD GLN A 63 -12.056 2.961 8.079 1.00 0.00 C ATOM 886 OE1 GLN A 63 -11.420 3.567 8.942 1.00 0.00 O ATOM 887 NE2 GLN A 63 -12.623 3.573 7.046 1.00 0.00 N ATOM 0 H GLN A 63 -9.453 -1.509 7.997 1.00 0.00 H new ATOM 0 HA GLN A 63 -11.174 -0.367 10.119 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -10.184 1.374 8.782 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -10.509 0.513 7.290 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -12.740 1.110 7.253 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -12.864 1.206 8.998 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -13.141 3.032 6.354 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -12.540 4.585 6.944 1.00 0.00 H new ATOM 896 N CYS A 64 -12.001 -2.044 7.399 1.00 0.00 N ATOM 897 CA CYS A 64 -13.050 -2.860 6.798 1.00 0.00 C ATOM 898 C CYS A 64 -12.619 -4.321 6.709 1.00 0.00 C ATOM 899 O CYS A 64 -13.453 -5.222 6.621 1.00 0.00 O ATOM 900 CB CYS A 64 -13.399 -2.334 5.405 1.00 0.00 C ATOM 901 SG CYS A 64 -12.013 -2.384 4.223 1.00 0.00 S ATOM 0 H CYS A 64 -11.134 -2.010 6.863 1.00 0.00 H new ATOM 0 HA CYS A 64 -13.933 -2.798 7.434 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -14.226 -2.920 5.004 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -13.750 -1.306 5.494 1.00 0.00 H new ATOM 0 HG CYS A 64 -11.007 -1.717 4.706 1.00 0.00 H new ATOM 906 N LYS A 65 -11.310 -4.548 6.734 1.00 0.00 N ATOM 907 CA LYS A 65 -10.766 -5.899 6.658 1.00 0.00 C ATOM 908 C LYS A 65 -11.204 -6.591 5.371 1.00 0.00 C ATOM 909 O LYS A 65 -11.478 -7.791 5.360 1.00 0.00 O ATOM 910 CB LYS A 65 -11.215 -6.721 7.869 1.00 0.00 C ATOM 911 CG LYS A 65 -10.656 -6.215 9.188 1.00 0.00 C ATOM 912 CD LYS A 65 -11.424 -5.005 9.692 1.00 0.00 C ATOM 913 CE LYS A 65 -10.928 -4.559 11.059 1.00 0.00 C ATOM 914 NZ LYS A 65 -11.865 -3.598 11.703 1.00 0.00 N ATOM 0 H LYS A 65 -10.606 -3.814 6.806 1.00 0.00 H new ATOM 0 HA LYS A 65 -9.678 -5.826 6.659 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -12.304 -6.714 7.919 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -10.909 -7.758 7.728 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -10.700 -7.011 9.932 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -9.605 -5.954 9.062 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -11.321 -4.185 8.981 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -12.486 -5.245 9.750 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -10.803 -5.430 11.702 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -9.947 -4.096 10.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -11.418 -2.661 11.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -12.737 -3.533 11.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -12.096 -3.928 12.662 1.00 0.00 H new ATOM 928 N THR A 66 -11.267 -5.826 4.285 1.00 0.00 N ATOM 929 CA THR A 66 -11.671 -6.365 2.993 1.00 0.00 C ATOM 930 C THR A 66 -10.464 -6.842 2.195 1.00 0.00 C ATOM 931 O THR A 66 -9.333 -6.433 2.457 1.00 0.00 O ATOM 932 CB THR A 66 -12.440 -5.318 2.163 1.00 0.00 C ATOM 933 OG1 THR A 66 -13.527 -4.788 2.930 1.00 0.00 O ATOM 934 CG2 THR A 66 -12.971 -5.932 0.877 1.00 0.00 C ATOM 0 H THR A 66 -11.043 -4.831 4.275 1.00 0.00 H new ATOM 0 HA THR A 66 -12.327 -7.212 3.195 1.00 0.00 H new ATOM 0 HB THR A 66 -11.752 -4.513 1.905 1.00 0.00 H new ATOM 0 HG1 THR A 66 -13.269 -3.922 3.308 1.00 0.00 H new ATOM 0 HG21 THR A 66 -13.510 -5.175 0.308 1.00 0.00 H new ATOM 0 HG22 THR A 66 -12.138 -6.308 0.283 1.00 0.00 H new ATOM 0 HG23 THR A 66 -13.646 -6.754 1.118 1.00 0.00 H new ATOM 942 N ARG A 67 -10.711 -7.710 1.219 1.00 0.00 N ATOM 943 CA ARG A 67 -9.643 -8.244 0.382 1.00 0.00 C ATOM 944 C ARG A 67 -8.834 -7.116 -0.251 1.00 0.00 C ATOM 945 O ARG A 67 -9.395 -6.155 -0.778 1.00 0.00 O ATOM 946 CB ARG A 67 -10.224 -9.145 -0.710 1.00 0.00 C ATOM 947 CG ARG A 67 -11.302 -8.473 -1.544 1.00 0.00 C ATOM 948 CD ARG A 67 -11.572 -9.241 -2.828 1.00 0.00 C ATOM 949 NE ARG A 67 -12.659 -8.648 -3.602 1.00 0.00 N ATOM 950 CZ ARG A 67 -12.804 -8.813 -4.913 1.00 0.00 C ATOM 951 NH1 ARG A 67 -11.935 -9.550 -5.591 1.00 0.00 N ATOM 952 NH2 ARG A 67 -13.819 -8.241 -5.547 1.00 0.00 N ATOM 0 H ARG A 67 -11.642 -8.058 0.988 1.00 0.00 H new ATOM 0 HA ARG A 67 -8.979 -8.834 1.015 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -9.418 -9.471 -1.368 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -10.640 -10.040 -0.248 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -12.221 -8.400 -0.962 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -10.996 -7.455 -1.785 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -10.666 -9.264 -3.434 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -11.821 -10.275 -2.587 1.00 0.00 H new ATOM 0 HE ARG A 67 -13.345 -8.076 -3.110 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -11.153 -9.992 -5.107 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -12.048 -9.675 -6.597 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -14.490 -7.674 -5.029 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -13.929 -8.369 -6.553 1.00 0.00 H new ATOM 966 N TYR A 68 -7.512 -7.240 -0.195 1.00 0.00 N ATOM 967 CA TYR A 68 -6.625 -6.231 -0.760 1.00 0.00 C ATOM 968 C TYR A 68 -6.317 -6.534 -2.223 1.00 0.00 C ATOM 969 O TYR A 68 -6.714 -7.572 -2.752 1.00 0.00 O ATOM 970 CB TYR A 68 -5.325 -6.157 0.042 1.00 0.00 C ATOM 971 CG TYR A 68 -5.329 -5.081 1.105 1.00 0.00 C ATOM 972 CD1 TYR A 68 -5.516 -3.746 0.768 1.00 0.00 C ATOM 973 CD2 TYR A 68 -5.145 -5.400 2.444 1.00 0.00 C ATOM 974 CE1 TYR A 68 -5.520 -2.760 1.736 1.00 0.00 C ATOM 975 CE2 TYR A 68 -5.149 -4.420 3.418 1.00 0.00 C ATOM 976 CZ TYR A 68 -5.337 -3.102 3.059 1.00 0.00 C ATOM 977 OH TYR A 68 -5.340 -2.123 4.026 1.00 0.00 O ATOM 0 H TYR A 68 -7.032 -8.030 0.236 1.00 0.00 H new ATOM 0 HA TYR A 68 -7.132 -5.268 -0.706 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -5.144 -7.122 0.515 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -4.496 -5.977 -0.642 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -5.661 -3.475 -0.267 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -4.996 -6.431 2.729 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -5.666 -1.727 1.458 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -5.006 -4.685 4.455 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.920 -1.385 3.743 1.00 0.00 H new ATOM 987 N LYS A 69 -5.604 -5.620 -2.873 1.00 0.00 N ATOM 988 CA LYS A 69 -5.238 -5.787 -4.274 1.00 0.00 C ATOM 989 C LYS A 69 -3.912 -5.097 -4.577 1.00 0.00 C ATOM 990 O LYS A 69 -3.684 -3.961 -4.161 1.00 0.00 O ATOM 991 CB LYS A 69 -6.336 -5.224 -5.180 1.00 0.00 C ATOM 992 CG LYS A 69 -6.310 -3.711 -5.299 1.00 0.00 C ATOM 993 CD LYS A 69 -6.730 -3.041 -4.002 1.00 0.00 C ATOM 994 CE LYS A 69 -6.911 -1.542 -4.181 1.00 0.00 C ATOM 995 NZ LYS A 69 -8.140 -1.221 -4.960 1.00 0.00 N ATOM 0 H LYS A 69 -5.268 -4.755 -2.451 1.00 0.00 H new ATOM 0 HA LYS A 69 -5.125 -6.854 -4.469 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -6.234 -5.660 -6.174 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -7.308 -5.533 -4.794 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -5.306 -3.384 -5.570 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -6.975 -3.397 -6.103 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -7.663 -3.481 -3.649 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -5.979 -3.229 -3.235 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -6.965 -1.063 -3.203 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -6.040 -1.129 -4.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -8.330 -0.200 -4.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -8.002 -1.493 -5.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -8.947 -1.746 -4.567 1.00 0.00 H new ATOM 1009 N ARG A 70 -3.042 -5.790 -5.304 1.00 0.00 N ATOM 1010 CA ARG A 70 -1.739 -5.243 -5.662 1.00 0.00 C ATOM 1011 C ARG A 70 -1.860 -3.782 -6.085 1.00 0.00 C ATOM 1012 O ARG A 70 -2.877 -3.368 -6.643 1.00 0.00 O ATOM 1013 CB ARG A 70 -1.112 -6.062 -6.792 1.00 0.00 C ATOM 1014 CG ARG A 70 -0.319 -7.264 -6.305 1.00 0.00 C ATOM 1015 CD ARG A 70 -0.374 -8.409 -7.304 1.00 0.00 C ATOM 1016 NE ARG A 70 -1.721 -8.613 -7.829 1.00 0.00 N ATOM 1017 CZ ARG A 70 -2.686 -9.231 -7.157 1.00 0.00 C ATOM 1018 NH1 ARG A 70 -2.453 -9.703 -5.940 1.00 0.00 N ATOM 1019 NH2 ARG A 70 -3.887 -9.378 -7.702 1.00 0.00 N ATOM 0 H ARG A 70 -3.216 -6.731 -5.657 1.00 0.00 H new ATOM 0 HA ARG A 70 -1.096 -5.297 -4.783 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -1.901 -6.405 -7.462 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -0.456 -5.417 -7.376 1.00 0.00 H new ATOM 0 HG2 ARG A 70 0.719 -6.974 -6.139 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -0.714 -7.598 -5.345 1.00 0.00 H new ATOM 0 HD2 ARG A 70 0.309 -8.204 -8.128 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -0.029 -9.325 -6.825 1.00 0.00 H new ATOM 0 HE ARG A 70 -1.933 -8.262 -8.763 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -1.531 -9.592 -5.518 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -3.196 -10.177 -5.426 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -4.070 -9.016 -8.638 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -4.627 -9.853 -7.185 1.00 0.00 H new ATOM 1033 N LEU A 71 -0.817 -3.006 -5.816 1.00 0.00 N ATOM 1034 CA LEU A 71 -0.805 -1.590 -6.168 1.00 0.00 C ATOM 1035 C LEU A 71 0.455 -1.233 -6.949 1.00 0.00 C ATOM 1036 O LEU A 71 1.252 -2.106 -7.293 1.00 0.00 O ATOM 1037 CB LEU A 71 -0.898 -0.730 -4.907 1.00 0.00 C ATOM 1038 CG LEU A 71 -2.090 -1.009 -3.990 1.00 0.00 C ATOM 1039 CD1 LEU A 71 -2.123 -0.015 -2.840 1.00 0.00 C ATOM 1040 CD2 LEU A 71 -3.392 -0.959 -4.778 1.00 0.00 C ATOM 0 H LEU A 71 0.032 -3.333 -5.355 1.00 0.00 H new ATOM 0 HA LEU A 71 -1.670 -1.391 -6.801 1.00 0.00 H new ATOM 0 HB2 LEU A 71 0.017 -0.865 -4.331 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -0.934 0.317 -5.207 1.00 0.00 H new ATOM 0 HG LEU A 71 -1.978 -2.010 -3.574 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.978 -0.229 -2.198 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -1.204 -0.099 -2.260 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -2.211 0.997 -3.236 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -4.230 -1.160 -4.110 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -3.511 0.029 -5.222 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -3.369 -1.711 -5.567 1.00 0.00 H new ATOM 1052 N ARG A 72 0.630 0.056 -7.224 1.00 0.00 N ATOM 1053 CA ARG A 72 1.794 0.528 -7.963 1.00 0.00 C ATOM 1054 C ARG A 72 3.084 0.010 -7.335 1.00 0.00 C ATOM 1055 O ARG A 72 4.035 -0.332 -8.037 1.00 0.00 O ATOM 1056 CB ARG A 72 1.813 2.057 -8.004 1.00 0.00 C ATOM 1057 CG ARG A 72 2.220 2.697 -6.686 1.00 0.00 C ATOM 1058 CD ARG A 72 3.720 2.937 -6.624 1.00 0.00 C ATOM 1059 NE ARG A 72 4.241 2.794 -5.267 1.00 0.00 N ATOM 1060 CZ ARG A 72 5.521 2.569 -4.991 1.00 0.00 C ATOM 1061 NH1 ARG A 72 6.405 2.463 -5.973 1.00 0.00 N ATOM 1062 NH2 ARG A 72 5.918 2.451 -3.730 1.00 0.00 N ATOM 0 H ARG A 72 -0.020 0.791 -6.946 1.00 0.00 H new ATOM 0 HA ARG A 72 1.726 0.144 -8.981 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.501 2.383 -8.784 1.00 0.00 H new ATOM 0 HB3 ARG A 72 0.822 2.417 -8.282 1.00 0.00 H new ATOM 0 HG2 ARG A 72 1.693 3.643 -6.562 1.00 0.00 H new ATOM 0 HG3 ARG A 72 1.919 2.054 -5.859 1.00 0.00 H new ATOM 0 HD2 ARG A 72 4.227 2.233 -7.283 1.00 0.00 H new ATOM 0 HD3 ARG A 72 3.943 3.938 -6.994 1.00 0.00 H new ATOM 0 HE ARG A 72 3.586 2.871 -4.489 1.00 0.00 H new ATOM 0 HH11 ARG A 72 6.103 2.554 -6.943 1.00 0.00 H new ATOM 0 HH12 ARG A 72 7.387 2.290 -5.759 1.00 0.00 H new ATOM 0 HH21 ARG A 72 5.240 2.533 -2.972 1.00 0.00 H new ATOM 0 HH22 ARG A 72 6.901 2.278 -3.519 1.00 0.00 H new ATOM 1076 N GLY A 73 3.109 -0.046 -6.006 1.00 0.00 N ATOM 1077 CA GLY A 73 4.287 -0.523 -5.306 1.00 0.00 C ATOM 1078 C GLY A 73 3.961 -1.596 -4.286 1.00 0.00 C ATOM 1079 O GLY A 73 4.515 -1.607 -3.187 1.00 0.00 O ATOM 0 H GLY A 73 2.334 0.230 -5.403 1.00 0.00 H new ATOM 0 HA2 GLY A 73 5.000 -0.918 -6.029 1.00 0.00 H new ATOM 0 HA3 GLY A 73 4.772 0.315 -4.805 1.00 0.00 H new ATOM 1083 N SER A 74 3.057 -2.500 -4.650 1.00 0.00 N ATOM 1084 CA SER A 74 2.653 -3.579 -3.756 1.00 0.00 C ATOM 1085 C SER A 74 2.604 -4.910 -4.499 1.00 0.00 C ATOM 1086 O SER A 74 1.614 -5.253 -5.147 1.00 0.00 O ATOM 1087 CB SER A 74 1.285 -3.275 -3.141 1.00 0.00 C ATOM 1088 OG SER A 74 1.422 -2.580 -1.913 1.00 0.00 O ATOM 0 H SER A 74 2.591 -2.507 -5.557 1.00 0.00 H new ATOM 0 HA SER A 74 3.393 -3.654 -2.959 1.00 0.00 H new ATOM 0 HB2 SER A 74 0.694 -2.679 -3.836 1.00 0.00 H new ATOM 0 HB3 SER A 74 0.741 -4.205 -2.977 1.00 0.00 H new ATOM 0 HG SER A 74 0.552 -2.218 -1.643 1.00 0.00 H new