USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=16 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 180:sc= 0 USER MOD Set 1.2: A 60 ASN : amide:sc= -0.97 X(o=-0.97,f=-0.91) USER MOD Set 2.1: A 38 CYS SG : rot -140:sc= -0.309 USER MOD Set 2.2: A 41 CYS SG : rot -116:sc= -3.15 USER MOD Set 2.3: A 61 CYS SG : rot 146:sc= 0.415 USER MOD Set 2.4: A 63 GLN : amide:sc= -2.34! C(o=-4.1!,f=-7.3!) USER MOD Set 2.5: A 64 CYS SG : rot -55:sc= 0.331 USER MOD Set 2.6: A 66 THR OG1 : rot 75:sc= 0.935 USER MOD Set 3.1: A 19 CYS SG : rot 25:sc= -0.61 USER MOD Set 3.2: A 22 CYS SG : rot -46:sc= -0.166 USER MOD Set 3.3: A 46 CYS SG : rot -49:sc= -3.4! USER MOD Set 3.4: A 49 CYS SG : rot 93:sc= 0.486! USER MOD Single : A 17 GLN : amide:sc= -2.98 K(o=-3,f=-5.4!) USER MOD Single : A 25 GLN : amide:sc= -0.931 K(o=-0.93,f=-2.4) USER MOD Single : A 29 THR OG1 : rot -82:sc= 0.45 USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 TYR OH : rot -26:sc= 1.04 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 GLN : amide:sc= -0.0529 K(o=-0.053,f=-1.8!) USER MOD Single : A 65 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.000156) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 SER OG : rot 98:sc= -0.697 USER MOD ----------------------------------------------------------------- ATOM 190 N ASP A 15 -8.707 18.025 4.638 1.00 0.00 N ATOM 191 CA ASP A 15 -8.594 17.234 3.418 1.00 0.00 C ATOM 192 C ASP A 15 -8.892 15.764 3.695 1.00 0.00 C ATOM 193 O ASP A 15 -9.787 15.176 3.088 1.00 0.00 O ATOM 194 CB ASP A 15 -7.195 17.379 2.818 1.00 0.00 C ATOM 195 CG ASP A 15 -7.036 18.661 2.024 1.00 0.00 C ATOM 196 OD1 ASP A 15 -6.673 19.692 2.628 1.00 0.00 O ATOM 197 OD2 ASP A 15 -7.272 18.632 0.798 1.00 0.00 O ATOM 0 HA ASP A 15 -9.327 17.607 2.703 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.455 17.357 3.618 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.990 16.526 2.171 1.00 0.00 H new ATOM 202 N GLY A 16 -8.135 15.174 4.615 1.00 0.00 N ATOM 203 CA GLY A 16 -8.332 13.777 4.955 1.00 0.00 C ATOM 204 C GLY A 16 -7.251 12.882 4.382 1.00 0.00 C ATOM 205 O GLY A 16 -6.828 11.921 5.024 1.00 0.00 O ATOM 0 H GLY A 16 -7.388 15.639 5.131 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.351 13.670 6.040 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.304 13.450 4.585 1.00 0.00 H new ATOM 209 N GLN A 17 -6.804 13.198 3.171 1.00 0.00 N ATOM 210 CA GLN A 17 -5.767 12.413 2.511 1.00 0.00 C ATOM 211 C GLN A 17 -4.708 11.961 3.511 1.00 0.00 C ATOM 212 O GLN A 17 -4.079 10.918 3.336 1.00 0.00 O ATOM 213 CB GLN A 17 -5.115 13.228 1.393 1.00 0.00 C ATOM 214 CG GLN A 17 -5.974 13.342 0.144 1.00 0.00 C ATOM 215 CD GLN A 17 -6.684 12.046 -0.197 1.00 0.00 C ATOM 216 OE1 GLN A 17 -6.129 10.959 -0.035 1.00 0.00 O ATOM 217 NE2 GLN A 17 -7.920 12.155 -0.672 1.00 0.00 N ATOM 0 H GLN A 17 -7.143 13.991 2.627 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.235 11.528 2.080 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.895 14.229 1.765 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.162 12.769 1.128 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -6.713 14.130 0.287 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.348 13.641 -0.697 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.342 13.076 -0.790 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.447 11.317 -0.918 1.00 0.00 H new ATOM 226 N PHE A 18 -4.515 12.754 4.560 1.00 0.00 N ATOM 227 CA PHE A 18 -3.530 12.437 5.588 1.00 0.00 C ATOM 228 C PHE A 18 -3.824 11.080 6.221 1.00 0.00 C ATOM 229 O PHE A 18 -4.891 10.870 6.798 1.00 0.00 O ATOM 230 CB PHE A 18 -3.517 13.524 6.665 1.00 0.00 C ATOM 231 CG PHE A 18 -3.164 14.885 6.138 1.00 0.00 C ATOM 232 CD1 PHE A 18 -4.139 15.708 5.598 1.00 0.00 C ATOM 233 CD2 PHE A 18 -1.857 15.342 6.182 1.00 0.00 C ATOM 234 CE1 PHE A 18 -3.818 16.962 5.113 1.00 0.00 C ATOM 235 CE2 PHE A 18 -1.529 16.595 5.699 1.00 0.00 C ATOM 236 CZ PHE A 18 -2.511 17.405 5.163 1.00 0.00 C ATOM 0 H PHE A 18 -5.028 13.621 4.721 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.549 12.393 5.116 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.499 13.569 7.136 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.803 13.247 7.441 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.162 15.366 5.555 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.085 14.712 6.599 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.588 17.594 4.696 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.506 16.940 5.741 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.257 18.384 4.783 1.00 0.00 H new ATOM 246 N CYS A 19 -2.869 10.163 6.109 1.00 0.00 N ATOM 247 CA CYS A 19 -3.024 8.826 6.670 1.00 0.00 C ATOM 248 C CYS A 19 -3.551 8.893 8.100 1.00 0.00 C ATOM 249 O CYS A 19 -3.300 9.859 8.819 1.00 0.00 O ATOM 250 CB CYS A 19 -1.688 8.081 6.641 1.00 0.00 C ATOM 251 SG CYS A 19 -1.742 6.427 7.404 1.00 0.00 S ATOM 0 H CYS A 19 -1.980 10.321 5.635 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.748 8.285 6.061 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.362 7.981 5.606 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.938 8.682 7.155 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.958 5.969 7.361 1.00 0.00 H new ATOM 256 N GLU A 20 -4.282 7.859 8.504 1.00 0.00 N ATOM 257 CA GLU A 20 -4.845 7.801 9.848 1.00 0.00 C ATOM 258 C GLU A 20 -4.035 6.862 10.738 1.00 0.00 C ATOM 259 O GLU A 20 -3.813 7.144 11.916 1.00 0.00 O ATOM 260 CB GLU A 20 -6.303 7.339 9.795 1.00 0.00 C ATOM 261 CG GLU A 20 -7.292 8.471 9.573 1.00 0.00 C ATOM 262 CD GLU A 20 -7.657 9.188 10.859 1.00 0.00 C ATOM 263 OE1 GLU A 20 -6.763 9.814 11.465 1.00 0.00 O ATOM 264 OE2 GLU A 20 -8.839 9.122 11.259 1.00 0.00 O ATOM 0 H GLU A 20 -4.498 7.051 7.921 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.804 8.803 10.274 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.415 6.608 8.994 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.549 6.831 10.727 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.867 9.187 8.870 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -8.197 8.073 9.114 1.00 0.00 H new ATOM 271 N ILE A 21 -3.597 5.746 10.165 1.00 0.00 N ATOM 272 CA ILE A 21 -2.811 4.766 10.905 1.00 0.00 C ATOM 273 C ILE A 21 -1.688 5.439 11.687 1.00 0.00 C ATOM 274 O ILE A 21 -1.635 5.359 12.914 1.00 0.00 O ATOM 275 CB ILE A 21 -2.205 3.706 9.967 1.00 0.00 C ATOM 276 CG1 ILE A 21 -3.314 2.953 9.229 1.00 0.00 C ATOM 277 CG2 ILE A 21 -1.333 2.739 10.754 1.00 0.00 C ATOM 278 CD1 ILE A 21 -2.798 1.982 8.190 1.00 0.00 C ATOM 0 H ILE A 21 -3.773 5.498 9.191 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.492 4.276 11.601 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.580 4.209 9.229 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.918 2.409 9.955 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.972 3.675 8.745 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.912 1.996 10.077 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.525 3.288 11.238 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.936 2.239 11.512 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.639 1.485 7.707 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.219 2.523 7.442 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.164 1.237 8.671 1.00 0.00 H new ATOM 290 N CYS A 22 -0.791 6.105 10.967 1.00 0.00 N ATOM 291 CA CYS A 22 0.332 6.794 11.591 1.00 0.00 C ATOM 292 C CYS A 22 0.037 8.283 11.748 1.00 0.00 C ATOM 293 O CYS A 22 0.265 8.864 12.808 1.00 0.00 O ATOM 294 CB CYS A 22 1.603 6.599 10.762 1.00 0.00 C ATOM 295 SG CYS A 22 1.512 7.307 9.085 1.00 0.00 S ATOM 0 H CYS A 22 -0.820 6.182 9.950 1.00 0.00 H new ATOM 0 HA CYS A 22 0.484 6.365 12.581 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.442 7.051 11.291 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.813 5.532 10.684 1.00 0.00 H new ATOM 0 HG CYS A 22 0.379 6.981 8.537 1.00 0.00 H new ATOM 300 N GLY A 23 -0.471 8.896 10.683 1.00 0.00 N ATOM 301 CA GLY A 23 -0.789 10.311 10.722 1.00 0.00 C ATOM 302 C GLY A 23 -0.172 11.076 9.569 1.00 0.00 C ATOM 303 O GLY A 23 -0.791 11.985 9.015 1.00 0.00 O ATOM 0 H GLY A 23 -0.668 8.437 9.794 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.871 10.438 10.700 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.438 10.733 11.663 1.00 0.00 H new ATOM 307 N ASP A 24 1.052 10.710 9.205 1.00 0.00 N ATOM 308 CA ASP A 24 1.754 11.368 8.110 1.00 0.00 C ATOM 309 C ASP A 24 0.805 11.657 6.952 1.00 0.00 C ATOM 310 O ASP A 24 -0.274 11.072 6.861 1.00 0.00 O ATOM 311 CB ASP A 24 2.918 10.502 7.628 1.00 0.00 C ATOM 312 CG ASP A 24 4.078 11.328 7.108 1.00 0.00 C ATOM 313 OD1 ASP A 24 4.564 12.204 7.853 1.00 0.00 O ATOM 314 OD2 ASP A 24 4.501 11.097 5.956 1.00 0.00 O ATOM 0 H ASP A 24 1.579 9.960 9.653 1.00 0.00 H new ATOM 0 HA ASP A 24 2.146 12.315 8.480 1.00 0.00 H new ATOM 0 HB2 ASP A 24 3.263 9.873 8.449 1.00 0.00 H new ATOM 0 HB3 ASP A 24 2.569 9.835 6.840 1.00 0.00 H new ATOM 319 N GLN A 25 1.214 12.565 6.071 1.00 0.00 N ATOM 320 CA GLN A 25 0.398 12.932 4.919 1.00 0.00 C ATOM 321 C GLN A 25 0.664 11.998 3.743 1.00 0.00 C ATOM 322 O GLN A 25 1.787 11.915 3.246 1.00 0.00 O ATOM 323 CB GLN A 25 0.678 14.379 4.510 1.00 0.00 C ATOM 324 CG GLN A 25 -0.239 14.889 3.410 1.00 0.00 C ATOM 325 CD GLN A 25 0.097 16.303 2.979 1.00 0.00 C ATOM 326 OE1 GLN A 25 0.692 17.070 3.736 1.00 0.00 O ATOM 327 NE2 GLN A 25 -0.284 16.657 1.757 1.00 0.00 N ATOM 0 H GLN A 25 2.104 13.059 6.133 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.650 12.838 5.203 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.575 15.021 5.385 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.712 14.460 4.176 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.171 14.225 2.548 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.271 14.855 3.758 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.775 15.989 1.162 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.086 17.597 1.413 1.00 0.00 H new ATOM 336 N ILE A 26 -0.376 11.298 3.304 1.00 0.00 N ATOM 337 CA ILE A 26 -0.255 10.370 2.186 1.00 0.00 C ATOM 338 C ILE A 26 0.235 11.084 0.930 1.00 0.00 C ATOM 339 O ILE A 26 -0.467 11.924 0.368 1.00 0.00 O ATOM 340 CB ILE A 26 -1.596 9.678 1.880 1.00 0.00 C ATOM 341 CG1 ILE A 26 -2.070 8.876 3.094 1.00 0.00 C ATOM 342 CG2 ILE A 26 -1.461 8.777 0.662 1.00 0.00 C ATOM 343 CD1 ILE A 26 -3.419 8.222 2.896 1.00 0.00 C ATOM 0 H ILE A 26 -1.312 11.356 3.705 1.00 0.00 H new ATOM 0 HA ILE A 26 0.474 9.615 2.480 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.341 10.443 1.661 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -1.332 8.107 3.322 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.119 9.537 3.959 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.417 8.295 0.458 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.164 9.373 -0.201 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.705 8.016 0.854 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.692 7.671 3.796 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.169 8.988 2.698 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.370 7.535 2.051 1.00 0.00 H new ATOM 355 N GLY A 27 1.444 10.743 0.495 1.00 0.00 N ATOM 356 CA GLY A 27 2.006 11.359 -0.693 1.00 0.00 C ATOM 357 C GLY A 27 1.238 11.001 -1.950 1.00 0.00 C ATOM 358 O GLY A 27 0.029 10.771 -1.904 1.00 0.00 O ATOM 0 H GLY A 27 2.044 10.051 0.944 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.010 12.442 -0.570 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.044 11.047 -0.804 1.00 0.00 H new ATOM 362 N LEU A 28 1.940 10.956 -3.077 1.00 0.00 N ATOM 363 CA LEU A 28 1.318 10.626 -4.354 1.00 0.00 C ATOM 364 C LEU A 28 1.804 9.273 -4.863 1.00 0.00 C ATOM 365 O LEU A 28 2.737 8.688 -4.312 1.00 0.00 O ATOM 366 CB LEU A 28 1.620 11.712 -5.388 1.00 0.00 C ATOM 367 CG LEU A 28 1.149 13.123 -5.036 1.00 0.00 C ATOM 368 CD1 LEU A 28 1.619 14.119 -6.085 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.366 13.162 -4.902 1.00 0.00 C ATOM 0 H LEU A 28 2.941 11.144 -3.132 1.00 0.00 H new ATOM 0 HA LEU A 28 0.240 10.570 -4.201 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.697 11.740 -5.552 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.162 11.423 -6.334 1.00 0.00 H new ATOM 0 HG LEU A 28 1.585 13.403 -4.077 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.275 15.118 -5.818 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.708 14.111 -6.132 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.212 13.843 -7.058 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.683 14.174 -4.651 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.823 12.862 -5.845 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.679 12.478 -4.113 1.00 0.00 H new ATOM 381 N THR A 29 1.167 8.780 -5.921 1.00 0.00 N ATOM 382 CA THR A 29 1.535 7.497 -6.506 1.00 0.00 C ATOM 383 C THR A 29 2.672 7.656 -7.509 1.00 0.00 C ATOM 384 O THR A 29 3.003 8.770 -7.916 1.00 0.00 O ATOM 385 CB THR A 29 0.335 6.835 -7.208 1.00 0.00 C ATOM 386 OG1 THR A 29 -0.074 7.626 -8.330 1.00 0.00 O ATOM 387 CG2 THR A 29 -0.831 6.669 -6.246 1.00 0.00 C ATOM 0 H THR A 29 0.393 9.251 -6.390 1.00 0.00 H new ATOM 0 HA THR A 29 1.864 6.859 -5.686 1.00 0.00 H new ATOM 0 HB THR A 29 0.644 5.848 -7.553 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.654 8.354 -8.023 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.667 6.199 -6.765 1.00 0.00 H new ATOM 0 HG22 THR A 29 -0.525 6.042 -5.408 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.138 7.647 -5.874 1.00 0.00 H new ATOM 395 N VAL A 30 3.267 6.535 -7.905 1.00 0.00 N ATOM 396 CA VAL A 30 4.367 6.550 -8.862 1.00 0.00 C ATOM 397 C VAL A 30 4.058 7.468 -10.039 1.00 0.00 C ATOM 398 O VAL A 30 4.946 8.137 -10.567 1.00 0.00 O ATOM 399 CB VAL A 30 4.667 5.136 -9.394 1.00 0.00 C ATOM 400 CG1 VAL A 30 5.802 5.176 -10.406 1.00 0.00 C ATOM 401 CG2 VAL A 30 4.998 4.195 -8.246 1.00 0.00 C ATOM 0 H VAL A 30 3.006 5.605 -7.578 1.00 0.00 H new ATOM 0 HA VAL A 30 5.243 6.925 -8.332 1.00 0.00 H new ATOM 0 HB VAL A 30 3.777 4.759 -9.898 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.000 4.168 -10.771 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.521 5.816 -11.242 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.699 5.573 -9.931 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.207 3.200 -8.640 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.873 4.566 -7.712 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.151 4.144 -7.562 1.00 0.00 H new ATOM 411 N GLU A 31 2.792 7.496 -10.446 1.00 0.00 N ATOM 412 CA GLU A 31 2.367 8.333 -11.561 1.00 0.00 C ATOM 413 C GLU A 31 2.126 9.768 -11.104 1.00 0.00 C ATOM 414 O GLU A 31 2.667 10.713 -11.677 1.00 0.00 O ATOM 415 CB GLU A 31 1.093 7.768 -12.195 1.00 0.00 C ATOM 416 CG GLU A 31 1.321 6.488 -12.982 1.00 0.00 C ATOM 417 CD GLU A 31 1.326 5.254 -12.101 1.00 0.00 C ATOM 418 OE1 GLU A 31 0.243 4.867 -11.616 1.00 0.00 O ATOM 419 OE2 GLU A 31 2.414 4.676 -11.896 1.00 0.00 O ATOM 0 H GLU A 31 2.044 6.949 -10.020 1.00 0.00 H new ATOM 0 HA GLU A 31 3.165 8.336 -12.304 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.361 7.577 -11.411 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.662 8.520 -12.857 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.542 6.387 -13.738 1.00 0.00 H new ATOM 0 HG3 GLU A 31 2.272 6.556 -13.511 1.00 0.00 H new ATOM 426 N GLY A 32 1.309 9.924 -10.066 1.00 0.00 N ATOM 427 CA GLY A 32 1.010 11.246 -9.549 1.00 0.00 C ATOM 428 C GLY A 32 -0.292 11.285 -8.774 1.00 0.00 C ATOM 429 O GLY A 32 -0.440 12.067 -7.834 1.00 0.00 O ATOM 0 H GLY A 32 0.849 9.158 -9.574 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.824 11.572 -8.902 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.958 11.953 -10.377 1.00 0.00 H new ATOM 433 N ASP A 33 -1.238 10.440 -9.168 1.00 0.00 N ATOM 434 CA ASP A 33 -2.535 10.382 -8.503 1.00 0.00 C ATOM 435 C ASP A 33 -2.370 10.098 -7.014 1.00 0.00 C ATOM 436 O ASP A 33 -1.311 9.655 -6.568 1.00 0.00 O ATOM 437 CB ASP A 33 -3.413 9.306 -9.146 1.00 0.00 C ATOM 438 CG ASP A 33 -3.771 9.633 -10.582 1.00 0.00 C ATOM 439 OD1 ASP A 33 -2.973 10.323 -11.251 1.00 0.00 O ATOM 440 OD2 ASP A 33 -4.850 9.200 -11.037 1.00 0.00 O ATOM 0 H ASP A 33 -1.132 9.786 -9.944 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.019 11.352 -8.618 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -2.892 8.349 -9.113 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -4.327 9.191 -8.564 1.00 0.00 H new ATOM 445 N LEU A 34 -3.424 10.357 -6.247 1.00 0.00 N ATOM 446 CA LEU A 34 -3.396 10.131 -4.806 1.00 0.00 C ATOM 447 C LEU A 34 -3.333 8.640 -4.490 1.00 0.00 C ATOM 448 O LEU A 34 -4.107 7.847 -5.027 1.00 0.00 O ATOM 449 CB LEU A 34 -4.631 10.751 -4.149 1.00 0.00 C ATOM 450 CG LEU A 34 -4.598 10.854 -2.624 1.00 0.00 C ATOM 451 CD1 LEU A 34 -4.375 9.485 -2.000 1.00 0.00 C ATOM 452 CD2 LEU A 34 -3.517 11.828 -2.178 1.00 0.00 C ATOM 0 H LEU A 34 -4.308 10.724 -6.599 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.501 10.607 -4.406 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.772 11.751 -4.558 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.504 10.164 -4.435 1.00 0.00 H new ATOM 0 HG LEU A 34 -5.562 11.232 -2.284 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.355 9.579 -0.914 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.185 8.816 -2.291 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.425 9.077 -2.347 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.508 11.888 -1.090 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.546 11.480 -2.530 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.722 12.814 -2.595 1.00 0.00 H new ATOM 464 N PHE A 35 -2.406 8.265 -3.615 1.00 0.00 N ATOM 465 CA PHE A 35 -2.242 6.869 -3.226 1.00 0.00 C ATOM 466 C PHE A 35 -3.443 6.384 -2.420 1.00 0.00 C ATOM 467 O PHE A 35 -3.549 6.648 -1.222 1.00 0.00 O ATOM 468 CB PHE A 35 -0.960 6.693 -2.409 1.00 0.00 C ATOM 469 CG PHE A 35 -0.674 5.264 -2.044 1.00 0.00 C ATOM 470 CD1 PHE A 35 -0.390 4.328 -3.026 1.00 0.00 C ATOM 471 CD2 PHE A 35 -0.688 4.857 -0.720 1.00 0.00 C ATOM 472 CE1 PHE A 35 -0.127 3.013 -2.693 1.00 0.00 C ATOM 473 CE2 PHE A 35 -0.425 3.543 -0.381 1.00 0.00 C ATOM 474 CZ PHE A 35 -0.143 2.620 -1.369 1.00 0.00 C ATOM 0 H PHE A 35 -1.757 8.908 -3.162 1.00 0.00 H new ATOM 0 HA PHE A 35 -2.171 6.270 -4.134 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.119 7.090 -2.977 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -1.036 7.285 -1.497 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.374 4.630 -4.063 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.907 5.575 0.057 1.00 0.00 H new ATOM 0 HE1 PHE A 35 0.091 2.293 -3.468 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.440 3.238 0.655 1.00 0.00 H new ATOM 0 HZ PHE A 35 0.065 1.593 -1.107 1.00 0.00 H new ATOM 484 N VAL A 36 -4.348 5.674 -3.086 1.00 0.00 N ATOM 485 CA VAL A 36 -5.542 5.151 -2.433 1.00 0.00 C ATOM 486 C VAL A 36 -5.315 3.730 -1.929 1.00 0.00 C ATOM 487 O VAL A 36 -5.598 2.759 -2.630 1.00 0.00 O ATOM 488 CB VAL A 36 -6.752 5.159 -3.386 1.00 0.00 C ATOM 489 CG1 VAL A 36 -7.974 4.565 -2.702 1.00 0.00 C ATOM 490 CG2 VAL A 36 -7.037 6.572 -3.873 1.00 0.00 C ATOM 0 H VAL A 36 -4.277 5.448 -4.078 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.752 5.805 -1.586 1.00 0.00 H new ATOM 0 HB VAL A 36 -6.515 4.542 -4.252 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -8.819 4.579 -3.390 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -7.763 3.537 -2.408 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -8.217 5.153 -1.817 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -7.895 6.559 -4.545 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -7.254 7.214 -3.019 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -6.166 6.957 -4.404 1.00 0.00 H new ATOM 500 N ALA A 37 -4.803 3.616 -0.708 1.00 0.00 N ATOM 501 CA ALA A 37 -4.540 2.314 -0.108 1.00 0.00 C ATOM 502 C ALA A 37 -5.770 1.416 -0.187 1.00 0.00 C ATOM 503 O ALA A 37 -5.736 0.353 -0.807 1.00 0.00 O ATOM 504 CB ALA A 37 -4.096 2.479 1.338 1.00 0.00 C ATOM 0 H ALA A 37 -4.562 4.410 -0.115 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.737 1.837 -0.670 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.903 1.499 1.774 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -3.185 3.077 1.373 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.881 2.980 1.905 1.00 0.00 H new ATOM 510 N CYS A 38 -6.855 1.849 0.447 1.00 0.00 N ATOM 511 CA CYS A 38 -8.095 1.083 0.450 1.00 0.00 C ATOM 512 C CYS A 38 -9.186 1.813 -0.329 1.00 0.00 C ATOM 513 O CYS A 38 -9.158 3.035 -0.460 1.00 0.00 O ATOM 514 CB CYS A 38 -8.560 0.831 1.886 1.00 0.00 C ATOM 515 SG CYS A 38 -10.123 -0.096 2.009 1.00 0.00 S ATOM 0 H CYS A 38 -6.900 2.726 0.965 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.904 0.126 -0.036 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.782 0.283 2.418 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.677 1.789 2.392 1.00 0.00 H new ATOM 0 HG CYS A 38 -10.850 0.404 2.964 1.00 0.00 H new ATOM 520 N ASN A 39 -10.148 1.052 -0.843 1.00 0.00 N ATOM 521 CA ASN A 39 -11.248 1.626 -1.609 1.00 0.00 C ATOM 522 C ASN A 39 -12.593 1.153 -1.066 1.00 0.00 C ATOM 523 O ASN A 39 -13.554 1.919 -1.007 1.00 0.00 O ATOM 524 CB ASN A 39 -11.121 1.248 -3.086 1.00 0.00 C ATOM 525 CG ASN A 39 -12.381 1.552 -3.872 1.00 0.00 C ATOM 526 OD1 ASN A 39 -13.137 0.648 -4.229 1.00 0.00 O ATOM 527 ND2 ASN A 39 -12.614 2.831 -4.144 1.00 0.00 N ATOM 0 H ASN A 39 -10.187 0.038 -0.743 1.00 0.00 H new ATOM 0 HA ASN A 39 -11.198 2.711 -1.513 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -10.283 1.789 -3.526 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -10.893 0.185 -3.168 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -13.447 3.097 -4.669 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -11.960 3.547 -3.828 1.00 0.00 H new ATOM 534 N GLU A 40 -12.653 -0.115 -0.670 1.00 0.00 N ATOM 535 CA GLU A 40 -13.880 -0.690 -0.132 1.00 0.00 C ATOM 536 C GLU A 40 -14.521 0.251 0.885 1.00 0.00 C ATOM 537 O GLU A 40 -15.670 0.664 0.727 1.00 0.00 O ATOM 538 CB GLU A 40 -13.593 -2.044 0.520 1.00 0.00 C ATOM 539 CG GLU A 40 -14.786 -2.985 0.520 1.00 0.00 C ATOM 540 CD GLU A 40 -14.836 -3.864 -0.714 1.00 0.00 C ATOM 541 OE1 GLU A 40 -14.424 -3.394 -1.795 1.00 0.00 O ATOM 542 OE2 GLU A 40 -15.287 -5.023 -0.598 1.00 0.00 O ATOM 0 H GLU A 40 -11.866 -0.763 -0.712 1.00 0.00 H new ATOM 0 HA GLU A 40 -14.576 -0.834 -0.958 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -12.765 -2.521 -0.003 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -13.269 -1.881 1.548 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -14.747 -3.615 1.409 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -15.704 -2.401 0.583 1.00 0.00 H new ATOM 549 N CYS A 41 -13.770 0.584 1.929 1.00 0.00 N ATOM 550 CA CYS A 41 -14.263 1.474 2.973 1.00 0.00 C ATOM 551 C CYS A 41 -13.738 2.893 2.771 1.00 0.00 C ATOM 552 O CYS A 41 -14.458 3.868 2.982 1.00 0.00 O ATOM 553 CB CYS A 41 -13.848 0.957 4.352 1.00 0.00 C ATOM 554 SG CYS A 41 -12.190 1.494 4.879 1.00 0.00 S ATOM 0 H CYS A 41 -12.817 0.251 2.075 1.00 0.00 H new ATOM 0 HA CYS A 41 -15.351 1.495 2.913 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -14.578 1.292 5.089 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -13.880 -0.133 4.344 1.00 0.00 H new ATOM 0 HG CYS A 41 -11.418 0.456 5.006 1.00 0.00 H new ATOM 559 N GLY A 42 -12.478 2.999 2.361 1.00 0.00 N ATOM 560 CA GLY A 42 -11.878 4.301 2.137 1.00 0.00 C ATOM 561 C GLY A 42 -10.996 4.739 3.289 1.00 0.00 C ATOM 562 O GLY A 42 -11.015 5.904 3.687 1.00 0.00 O ATOM 0 H GLY A 42 -11.862 2.206 2.180 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.287 4.273 1.222 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -12.665 5.039 1.985 1.00 0.00 H new ATOM 566 N PHE A 43 -10.222 3.803 3.829 1.00 0.00 N ATOM 567 CA PHE A 43 -9.331 4.097 4.945 1.00 0.00 C ATOM 568 C PHE A 43 -8.020 4.700 4.449 1.00 0.00 C ATOM 569 O PHE A 43 -7.313 4.120 3.625 1.00 0.00 O ATOM 570 CB PHE A 43 -9.049 2.827 5.749 1.00 0.00 C ATOM 571 CG PHE A 43 -8.368 3.087 7.062 1.00 0.00 C ATOM 572 CD1 PHE A 43 -8.912 3.975 7.976 1.00 0.00 C ATOM 573 CD2 PHE A 43 -7.183 2.444 7.382 1.00 0.00 C ATOM 574 CE1 PHE A 43 -8.286 4.217 9.185 1.00 0.00 C ATOM 575 CE2 PHE A 43 -6.552 2.682 8.589 1.00 0.00 C ATOM 576 CZ PHE A 43 -7.106 3.569 9.492 1.00 0.00 C ATOM 0 H PHE A 43 -10.194 2.834 3.511 1.00 0.00 H new ATOM 0 HA PHE A 43 -9.825 4.824 5.590 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -9.989 2.307 5.933 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -8.427 2.160 5.152 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -9.835 4.484 7.742 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.747 1.749 6.680 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -8.720 4.912 9.889 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.628 2.176 8.826 1.00 0.00 H new ATOM 0 HZ PHE A 43 -6.617 3.755 10.437 1.00 0.00 H new ATOM 586 N PRO A 44 -7.686 5.893 4.963 1.00 0.00 N ATOM 587 CA PRO A 44 -6.458 6.601 4.588 1.00 0.00 C ATOM 588 C PRO A 44 -5.206 5.913 5.119 1.00 0.00 C ATOM 589 O PRO A 44 -4.910 5.976 6.312 1.00 0.00 O ATOM 590 CB PRO A 44 -6.629 7.976 5.238 1.00 0.00 C ATOM 591 CG PRO A 44 -7.551 7.741 6.385 1.00 0.00 C ATOM 592 CD PRO A 44 -8.481 6.643 5.950 1.00 0.00 C ATOM 0 HA PRO A 44 -6.324 6.639 3.507 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.673 8.377 5.574 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -7.047 8.697 4.535 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -6.997 7.452 7.278 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -8.105 8.647 6.632 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -8.779 6.013 6.788 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -9.395 7.042 5.510 1.00 0.00 H new ATOM 600 N ALA A 45 -4.474 5.255 4.226 1.00 0.00 N ATOM 601 CA ALA A 45 -3.252 4.557 4.606 1.00 0.00 C ATOM 602 C ALA A 45 -2.121 4.858 3.628 1.00 0.00 C ATOM 603 O ALA A 45 -2.190 4.497 2.453 1.00 0.00 O ATOM 604 CB ALA A 45 -3.502 3.058 4.680 1.00 0.00 C ATOM 0 H ALA A 45 -4.706 5.191 3.235 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.951 4.914 5.591 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -2.581 2.549 4.965 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -4.274 2.854 5.422 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.831 2.695 3.706 1.00 0.00 H new ATOM 610 N CYS A 46 -1.081 5.523 4.120 1.00 0.00 N ATOM 611 CA CYS A 46 0.065 5.874 3.290 1.00 0.00 C ATOM 612 C CYS A 46 0.665 4.633 2.637 1.00 0.00 C ATOM 613 O CYS A 46 0.135 3.530 2.774 1.00 0.00 O ATOM 614 CB CYS A 46 1.128 6.588 4.128 1.00 0.00 C ATOM 615 SG CYS A 46 1.713 5.628 5.561 1.00 0.00 S ATOM 0 H CYS A 46 -1.008 5.830 5.090 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.280 6.545 2.503 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.980 6.824 3.490 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.721 7.536 4.481 1.00 0.00 H new ATOM 0 HG CYS A 46 0.692 5.168 6.221 1.00 0.00 H new ATOM 620 N ARG A 47 1.773 4.821 1.928 1.00 0.00 N ATOM 621 CA ARG A 47 2.445 3.717 1.253 1.00 0.00 C ATOM 622 C ARG A 47 3.063 2.757 2.265 1.00 0.00 C ATOM 623 O ARG A 47 2.836 1.547 2.230 1.00 0.00 O ATOM 624 CB ARG A 47 3.527 4.249 0.312 1.00 0.00 C ATOM 625 CG ARG A 47 3.670 3.443 -0.969 1.00 0.00 C ATOM 626 CD ARG A 47 4.128 4.315 -2.128 1.00 0.00 C ATOM 627 NE ARG A 47 5.222 5.204 -1.745 1.00 0.00 N ATOM 628 CZ ARG A 47 5.821 6.038 -2.587 1.00 0.00 C ATOM 629 NH1 ARG A 47 5.433 6.098 -3.854 1.00 0.00 N ATOM 630 NH2 ARG A 47 6.809 6.815 -2.164 1.00 0.00 N ATOM 0 H ARG A 47 2.225 5.727 1.806 1.00 0.00 H new ATOM 0 HA ARG A 47 1.701 3.174 0.670 1.00 0.00 H new ATOM 0 HB2 ARG A 47 3.298 5.284 0.057 1.00 0.00 H new ATOM 0 HB3 ARG A 47 4.482 4.254 0.837 1.00 0.00 H new ATOM 0 HG2 ARG A 47 4.386 2.636 -0.814 1.00 0.00 H new ATOM 0 HG3 ARG A 47 2.715 2.979 -1.217 1.00 0.00 H new ATOM 0 HD2 ARG A 47 4.449 3.681 -2.954 1.00 0.00 H new ATOM 0 HD3 ARG A 47 3.288 4.908 -2.489 1.00 0.00 H new ATOM 0 HE ARG A 47 5.544 5.183 -0.777 1.00 0.00 H new ATOM 0 HH11 ARG A 47 4.673 5.503 -4.183 1.00 0.00 H new ATOM 0 HH12 ARG A 47 5.895 6.739 -4.499 1.00 0.00 H new ATOM 0 HH21 ARG A 47 7.110 6.773 -1.190 1.00 0.00 H new ATOM 0 HH22 ARG A 47 7.268 7.455 -2.812 1.00 0.00 H new ATOM 644 N PRO A 48 3.866 3.306 3.189 1.00 0.00 N ATOM 645 CA PRO A 48 4.534 2.517 4.228 1.00 0.00 C ATOM 646 C PRO A 48 3.554 1.972 5.261 1.00 0.00 C ATOM 647 O PRO A 48 3.958 1.465 6.308 1.00 0.00 O ATOM 648 CB PRO A 48 5.491 3.521 4.875 1.00 0.00 C ATOM 649 CG PRO A 48 4.872 4.852 4.622 1.00 0.00 C ATOM 650 CD PRO A 48 4.182 4.741 3.290 1.00 0.00 C ATOM 0 HA PRO A 48 5.031 1.638 3.817 1.00 0.00 H new ATOM 0 HB2 PRO A 48 5.600 3.332 5.943 1.00 0.00 H new ATOM 0 HB3 PRO A 48 6.487 3.458 4.436 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.163 5.108 5.409 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.628 5.637 4.606 1.00 0.00 H new ATOM 0 HD2 PRO A 48 3.282 5.355 3.251 1.00 0.00 H new ATOM 0 HD3 PRO A 48 4.827 5.069 2.475 1.00 0.00 H new ATOM 658 N CYS A 49 2.264 2.078 4.961 1.00 0.00 N ATOM 659 CA CYS A 49 1.226 1.596 5.863 1.00 0.00 C ATOM 660 C CYS A 49 0.406 0.489 5.207 1.00 0.00 C ATOM 661 O CYS A 49 0.017 -0.480 5.860 1.00 0.00 O ATOM 662 CB CYS A 49 0.308 2.747 6.280 1.00 0.00 C ATOM 663 SG CYS A 49 0.805 3.573 7.825 1.00 0.00 S ATOM 0 H CYS A 49 1.913 2.494 4.099 1.00 0.00 H new ATOM 0 HA CYS A 49 1.711 1.188 6.750 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.282 3.485 5.478 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.706 2.365 6.395 1.00 0.00 H new ATOM 0 HG CYS A 49 1.565 4.591 7.548 1.00 0.00 H new ATOM 668 N TYR A 50 0.147 0.640 3.913 1.00 0.00 N ATOM 669 CA TYR A 50 -0.628 -0.345 3.169 1.00 0.00 C ATOM 670 C TYR A 50 0.260 -1.492 2.695 1.00 0.00 C ATOM 671 O TYR A 50 -0.114 -2.660 2.789 1.00 0.00 O ATOM 672 CB TYR A 50 -1.313 0.314 1.970 1.00 0.00 C ATOM 673 CG TYR A 50 -1.908 -0.676 0.994 1.00 0.00 C ATOM 674 CD1 TYR A 50 -1.102 -1.378 0.106 1.00 0.00 C ATOM 675 CD2 TYR A 50 -3.278 -0.909 0.960 1.00 0.00 C ATOM 676 CE1 TYR A 50 -1.643 -2.282 -0.787 1.00 0.00 C ATOM 677 CE2 TYR A 50 -3.827 -1.812 0.071 1.00 0.00 C ATOM 678 CZ TYR A 50 -3.005 -2.496 -0.801 1.00 0.00 C ATOM 679 OH TYR A 50 -3.547 -3.397 -1.689 1.00 0.00 O ATOM 0 H TYR A 50 0.463 1.435 3.358 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.389 -0.750 3.836 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -2.101 0.975 2.330 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -0.589 0.938 1.446 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -0.035 -1.214 0.114 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.924 -0.375 1.641 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -1.002 -2.819 -1.471 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.893 -1.982 0.058 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.963 -3.477 -2.472 1.00 0.00 H new ATOM 689 N GLU A 51 1.438 -1.147 2.185 1.00 0.00 N ATOM 690 CA GLU A 51 2.380 -2.147 1.696 1.00 0.00 C ATOM 691 C GLU A 51 2.743 -3.139 2.798 1.00 0.00 C ATOM 692 O GLU A 51 2.729 -4.352 2.586 1.00 0.00 O ATOM 693 CB GLU A 51 3.647 -1.472 1.166 1.00 0.00 C ATOM 694 CG GLU A 51 3.524 -0.988 -0.269 1.00 0.00 C ATOM 695 CD GLU A 51 2.219 -0.260 -0.530 1.00 0.00 C ATOM 696 OE1 GLU A 51 1.768 0.488 0.362 1.00 0.00 O ATOM 697 OE2 GLU A 51 1.650 -0.440 -1.627 1.00 0.00 O ATOM 0 H GLU A 51 1.763 -0.184 2.100 1.00 0.00 H new ATOM 0 HA GLU A 51 1.900 -2.692 0.883 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.892 -0.625 1.807 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.478 -2.174 1.234 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.358 -0.324 -0.497 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.601 -1.840 -0.944 1.00 0.00 H new ATOM 704 N TYR A 52 3.066 -2.614 3.975 1.00 0.00 N ATOM 705 CA TYR A 52 3.435 -3.451 5.110 1.00 0.00 C ATOM 706 C TYR A 52 2.341 -4.469 5.415 1.00 0.00 C ATOM 707 O TYR A 52 2.624 -5.609 5.782 1.00 0.00 O ATOM 708 CB TYR A 52 3.701 -2.586 6.343 1.00 0.00 C ATOM 709 CG TYR A 52 3.365 -3.273 7.648 1.00 0.00 C ATOM 710 CD1 TYR A 52 4.063 -4.401 8.062 1.00 0.00 C ATOM 711 CD2 TYR A 52 2.351 -2.793 8.467 1.00 0.00 C ATOM 712 CE1 TYR A 52 3.759 -5.032 9.252 1.00 0.00 C ATOM 713 CE2 TYR A 52 2.041 -3.417 9.660 1.00 0.00 C ATOM 714 CZ TYR A 52 2.748 -4.536 10.048 1.00 0.00 C ATOM 715 OH TYR A 52 2.443 -5.161 11.236 1.00 0.00 O ATOM 0 H TYR A 52 3.080 -1.612 4.168 1.00 0.00 H new ATOM 0 HA TYR A 52 4.345 -3.991 4.850 1.00 0.00 H new ATOM 0 HB2 TYR A 52 4.752 -2.297 6.354 1.00 0.00 H new ATOM 0 HB3 TYR A 52 3.119 -1.668 6.265 1.00 0.00 H new ATOM 0 HD1 TYR A 52 4.857 -4.791 7.442 1.00 0.00 H new ATOM 0 HD2 TYR A 52 1.795 -1.917 8.166 1.00 0.00 H new ATOM 0 HE1 TYR A 52 4.310 -5.909 9.558 1.00 0.00 H new ATOM 0 HE2 TYR A 52 1.250 -3.031 10.285 1.00 0.00 H new ATOM 0 HH TYR A 52 1.708 -4.685 11.677 1.00 0.00 H new ATOM 725 N GLU A 53 1.090 -4.047 5.258 1.00 0.00 N ATOM 726 CA GLU A 53 -0.048 -4.922 5.517 1.00 0.00 C ATOM 727 C GLU A 53 0.073 -6.221 4.726 1.00 0.00 C ATOM 728 O GLU A 53 -0.213 -7.303 5.240 1.00 0.00 O ATOM 729 CB GLU A 53 -1.356 -4.214 5.157 1.00 0.00 C ATOM 730 CG GLU A 53 -2.599 -5.012 5.515 1.00 0.00 C ATOM 731 CD GLU A 53 -2.866 -5.039 7.007 1.00 0.00 C ATOM 732 OE1 GLU A 53 -2.363 -4.143 7.717 1.00 0.00 O ATOM 733 OE2 GLU A 53 -3.579 -5.956 7.465 1.00 0.00 O ATOM 0 H GLU A 53 0.839 -3.106 4.953 1.00 0.00 H new ATOM 0 HA GLU A 53 -0.053 -5.163 6.580 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.392 -3.253 5.669 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.364 -4.006 4.087 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.461 -4.584 5.003 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.488 -6.033 5.151 1.00 0.00 H new ATOM 740 N ARG A 54 0.500 -6.106 3.473 1.00 0.00 N ATOM 741 CA ARG A 54 0.658 -7.271 2.610 1.00 0.00 C ATOM 742 C ARG A 54 1.979 -7.982 2.892 1.00 0.00 C ATOM 743 O ARG A 54 2.081 -9.200 2.751 1.00 0.00 O ATOM 744 CB ARG A 54 0.595 -6.854 1.139 1.00 0.00 C ATOM 745 CG ARG A 54 -0.821 -6.692 0.612 1.00 0.00 C ATOM 746 CD ARG A 54 -0.835 -6.003 -0.744 1.00 0.00 C ATOM 747 NE ARG A 54 -0.683 -6.953 -1.843 1.00 0.00 N ATOM 748 CZ ARG A 54 0.493 -7.400 -2.270 1.00 0.00 C ATOM 749 NH1 ARG A 54 1.613 -6.985 -1.693 1.00 0.00 N ATOM 750 NH2 ARG A 54 0.551 -8.264 -3.275 1.00 0.00 N ATOM 0 H ARG A 54 0.743 -5.219 3.033 1.00 0.00 H new ATOM 0 HA ARG A 54 -0.159 -7.962 2.821 1.00 0.00 H new ATOM 0 HB2 ARG A 54 1.130 -5.913 1.014 1.00 0.00 H new ATOM 0 HB3 ARG A 54 1.115 -7.599 0.536 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -1.294 -7.671 0.529 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -1.411 -6.112 1.322 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -1.771 -5.457 -0.864 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -0.030 -5.269 -0.786 1.00 0.00 H new ATOM 0 HE ARG A 54 -1.525 -7.292 -2.308 1.00 0.00 H new ATOM 0 HH11 ARG A 54 1.573 -6.321 -0.920 1.00 0.00 H new ATOM 0 HH12 ARG A 54 2.515 -7.330 -2.023 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -0.308 -8.586 -3.721 1.00 0.00 H new ATOM 0 HH22 ARG A 54 1.455 -8.606 -3.602 1.00 0.00 H new ATOM 764 N ARG A 55 2.985 -7.212 3.292 1.00 0.00 N ATOM 765 CA ARG A 55 4.299 -7.767 3.592 1.00 0.00 C ATOM 766 C ARG A 55 4.234 -8.694 4.803 1.00 0.00 C ATOM 767 O ARG A 55 4.375 -9.910 4.673 1.00 0.00 O ATOM 768 CB ARG A 55 5.305 -6.644 3.850 1.00 0.00 C ATOM 769 CG ARG A 55 6.751 -7.058 3.630 1.00 0.00 C ATOM 770 CD ARG A 55 7.246 -7.966 4.744 1.00 0.00 C ATOM 771 NE ARG A 55 8.612 -8.428 4.508 1.00 0.00 N ATOM 772 CZ ARG A 55 8.918 -9.423 3.683 1.00 0.00 C ATOM 773 NH1 ARG A 55 7.961 -10.057 3.020 1.00 0.00 N ATOM 774 NH2 ARG A 55 10.184 -9.786 3.521 1.00 0.00 N ATOM 0 H ARG A 55 2.915 -6.202 3.416 1.00 0.00 H new ATOM 0 HA ARG A 55 4.626 -8.347 2.729 1.00 0.00 H new ATOM 0 HB2 ARG A 55 5.073 -5.803 3.196 1.00 0.00 H new ATOM 0 HB3 ARG A 55 5.189 -6.292 4.875 1.00 0.00 H new ATOM 0 HG2 ARG A 55 6.842 -7.572 2.673 1.00 0.00 H new ATOM 0 HG3 ARG A 55 7.381 -6.170 3.576 1.00 0.00 H new ATOM 0 HD2 ARG A 55 7.203 -7.432 5.693 1.00 0.00 H new ATOM 0 HD3 ARG A 55 6.583 -8.826 4.832 1.00 0.00 H new ATOM 0 HE ARG A 55 9.372 -7.961 5.004 1.00 0.00 H new ATOM 0 HH11 ARG A 55 6.987 -9.781 3.143 1.00 0.00 H new ATOM 0 HH12 ARG A 55 8.199 -10.821 2.387 1.00 0.00 H new ATOM 0 HH21 ARG A 55 10.923 -9.301 4.030 1.00 0.00 H new ATOM 0 HH22 ARG A 55 10.418 -10.550 2.887 1.00 0.00 H new ATOM 788 N GLU A 56 4.019 -8.110 5.978 1.00 0.00 N ATOM 789 CA GLU A 56 3.936 -8.884 7.211 1.00 0.00 C ATOM 790 C GLU A 56 2.500 -8.941 7.722 1.00 0.00 C ATOM 791 O GLU A 56 2.095 -9.911 8.361 1.00 0.00 O ATOM 792 CB GLU A 56 4.847 -8.279 8.281 1.00 0.00 C ATOM 793 CG GLU A 56 6.269 -8.813 8.243 1.00 0.00 C ATOM 794 CD GLU A 56 7.086 -8.381 9.446 1.00 0.00 C ATOM 795 OE1 GLU A 56 6.636 -8.618 10.586 1.00 0.00 O ATOM 796 OE2 GLU A 56 8.177 -7.807 9.245 1.00 0.00 O ATOM 0 H GLU A 56 3.899 -7.105 6.102 1.00 0.00 H new ATOM 0 HA GLU A 56 4.266 -9.900 6.995 1.00 0.00 H new ATOM 0 HB2 GLU A 56 4.871 -7.196 8.156 1.00 0.00 H new ATOM 0 HB3 GLU A 56 4.420 -8.477 9.264 1.00 0.00 H new ATOM 0 HG2 GLU A 56 6.243 -9.902 8.198 1.00 0.00 H new ATOM 0 HG3 GLU A 56 6.759 -8.468 7.333 1.00 0.00 H new ATOM 803 N GLY A 57 1.734 -7.892 7.436 1.00 0.00 N ATOM 804 CA GLY A 57 0.351 -7.842 7.874 1.00 0.00 C ATOM 805 C GLY A 57 -0.450 -9.041 7.407 1.00 0.00 C ATOM 806 O GLY A 57 0.117 -10.050 6.985 1.00 0.00 O ATOM 0 H GLY A 57 2.046 -7.076 6.909 1.00 0.00 H new ATOM 0 HA2 GLY A 57 0.320 -7.790 8.962 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -0.113 -6.930 7.498 1.00 0.00 H new ATOM 810 N THR A 58 -1.772 -8.933 7.482 1.00 0.00 N ATOM 811 CA THR A 58 -2.653 -10.017 7.066 1.00 0.00 C ATOM 812 C THR A 58 -3.412 -9.652 5.796 1.00 0.00 C ATOM 813 O THR A 58 -4.478 -10.203 5.520 1.00 0.00 O ATOM 814 CB THR A 58 -3.665 -10.375 8.171 1.00 0.00 C ATOM 815 OG1 THR A 58 -4.504 -9.248 8.450 1.00 0.00 O ATOM 816 CG2 THR A 58 -2.949 -10.807 9.442 1.00 0.00 C ATOM 0 H THR A 58 -2.257 -8.105 7.827 1.00 0.00 H new ATOM 0 HA THR A 58 -2.019 -10.882 6.871 1.00 0.00 H new ATOM 0 HB THR A 58 -4.277 -11.205 7.818 1.00 0.00 H new ATOM 0 HG1 THR A 58 -5.146 -9.484 9.152 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.684 -11.055 10.208 1.00 0.00 H new ATOM 0 HG22 THR A 58 -2.334 -11.682 9.233 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.315 -9.994 9.797 1.00 0.00 H new ATOM 824 N GLN A 59 -2.857 -8.722 5.027 1.00 0.00 N ATOM 825 CA GLN A 59 -3.483 -8.284 3.785 1.00 0.00 C ATOM 826 C GLN A 59 -4.944 -7.910 4.014 1.00 0.00 C ATOM 827 O GLN A 59 -5.795 -8.138 3.156 1.00 0.00 O ATOM 828 CB GLN A 59 -3.386 -9.383 2.725 1.00 0.00 C ATOM 829 CG GLN A 59 -1.965 -9.860 2.472 1.00 0.00 C ATOM 830 CD GLN A 59 -1.916 -11.196 1.757 1.00 0.00 C ATOM 831 OE1 GLN A 59 -2.883 -11.958 1.776 1.00 0.00 O ATOM 832 NE2 GLN A 59 -0.788 -11.486 1.121 1.00 0.00 N ATOM 0 H GLN A 59 -1.975 -8.257 5.242 1.00 0.00 H new ATOM 0 HA GLN A 59 -2.952 -7.400 3.432 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -3.995 -10.231 3.036 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -3.808 -9.013 1.791 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -1.436 -9.115 1.878 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -1.439 -9.942 3.423 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -0.012 -10.824 1.132 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -0.697 -12.371 0.621 1.00 0.00 H new ATOM 841 N ASN A 60 -5.227 -7.336 5.179 1.00 0.00 N ATOM 842 CA ASN A 60 -6.585 -6.932 5.522 1.00 0.00 C ATOM 843 C ASN A 60 -6.610 -5.502 6.054 1.00 0.00 C ATOM 844 O ASN A 60 -5.799 -5.130 6.903 1.00 0.00 O ATOM 845 CB ASN A 60 -7.176 -7.885 6.563 1.00 0.00 C ATOM 846 CG ASN A 60 -7.115 -9.334 6.120 1.00 0.00 C ATOM 847 OD1 ASN A 60 -7.211 -9.636 4.930 1.00 0.00 O ATOM 848 ND2 ASN A 60 -6.954 -10.239 7.079 1.00 0.00 N ATOM 0 H ASN A 60 -4.534 -7.140 5.901 1.00 0.00 H new ATOM 0 HA ASN A 60 -7.189 -6.974 4.616 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -6.636 -7.772 7.503 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -8.213 -7.610 6.756 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -6.905 -11.230 6.842 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.879 -9.943 8.052 1.00 0.00 H new ATOM 855 N CYS A 61 -7.545 -4.704 5.549 1.00 0.00 N ATOM 856 CA CYS A 61 -7.676 -3.315 5.972 1.00 0.00 C ATOM 857 C CYS A 61 -7.964 -3.228 7.468 1.00 0.00 C ATOM 858 O CYS A 61 -8.835 -3.916 7.999 1.00 0.00 O ATOM 859 CB CYS A 61 -8.791 -2.624 5.185 1.00 0.00 C ATOM 860 SG CYS A 61 -9.052 -0.880 5.642 1.00 0.00 S ATOM 0 H CYS A 61 -8.224 -4.996 4.846 1.00 0.00 H new ATOM 0 HA CYS A 61 -6.732 -2.809 5.772 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -8.558 -2.679 4.122 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.721 -3.171 5.337 1.00 0.00 H new ATOM 0 HG CYS A 61 -9.411 -0.205 4.591 1.00 0.00 H new ATOM 865 N PRO A 62 -7.215 -2.360 8.164 1.00 0.00 N ATOM 866 CA PRO A 62 -7.372 -2.160 9.608 1.00 0.00 C ATOM 867 C PRO A 62 -8.681 -1.462 9.958 1.00 0.00 C ATOM 868 O PRO A 62 -8.934 -1.143 11.120 1.00 0.00 O ATOM 869 CB PRO A 62 -6.179 -1.274 9.975 1.00 0.00 C ATOM 870 CG PRO A 62 -5.840 -0.554 8.716 1.00 0.00 C ATOM 871 CD PRO A 62 -6.158 -1.506 7.596 1.00 0.00 C ATOM 0 HA PRO A 62 -7.401 -3.106 10.149 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -6.434 -0.577 10.773 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -5.338 -1.870 10.329 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -6.419 0.365 8.624 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -4.788 -0.270 8.700 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -6.502 -0.979 6.706 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -5.284 -2.089 7.304 1.00 0.00 H new ATOM 879 N GLN A 63 -9.511 -1.227 8.946 1.00 0.00 N ATOM 880 CA GLN A 63 -10.794 -0.566 9.149 1.00 0.00 C ATOM 881 C GLN A 63 -11.944 -1.460 8.695 1.00 0.00 C ATOM 882 O GLN A 63 -12.965 -1.568 9.375 1.00 0.00 O ATOM 883 CB GLN A 63 -10.834 0.761 8.389 1.00 0.00 C ATOM 884 CG GLN A 63 -12.216 1.391 8.337 1.00 0.00 C ATOM 885 CD GLN A 63 -12.165 2.905 8.277 1.00 0.00 C ATOM 886 OE1 GLN A 63 -11.384 3.540 8.986 1.00 0.00 O ATOM 887 NE2 GLN A 63 -13.000 3.493 7.428 1.00 0.00 N ATOM 0 H GLN A 63 -9.317 -1.485 7.978 1.00 0.00 H new ATOM 0 HA GLN A 63 -10.909 -0.370 10.215 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -10.143 1.460 8.859 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -10.480 0.598 7.371 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -12.750 1.014 7.465 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -12.784 1.085 9.215 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -13.631 2.928 6.859 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -13.011 4.510 7.345 1.00 0.00 H new ATOM 896 N CYS A 64 -11.772 -2.099 7.543 1.00 0.00 N ATOM 897 CA CYS A 64 -12.795 -2.983 6.998 1.00 0.00 C ATOM 898 C CYS A 64 -12.260 -4.403 6.842 1.00 0.00 C ATOM 899 O CYS A 64 -13.023 -5.347 6.636 1.00 0.00 O ATOM 900 CB CYS A 64 -13.283 -2.459 5.646 1.00 0.00 C ATOM 901 SG CYS A 64 -11.981 -2.350 4.376 1.00 0.00 S ATOM 0 H CYS A 64 -10.933 -2.021 6.968 1.00 0.00 H new ATOM 0 HA CYS A 64 -13.632 -3.004 7.696 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -14.077 -3.110 5.281 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -13.721 -1.471 5.788 1.00 0.00 H new ATOM 0 HG CYS A 64 -10.994 -1.633 4.827 1.00 0.00 H new ATOM 906 N LYS A 65 -10.942 -4.547 6.941 1.00 0.00 N ATOM 907 CA LYS A 65 -10.303 -5.851 6.813 1.00 0.00 C ATOM 908 C LYS A 65 -10.708 -6.530 5.508 1.00 0.00 C ATOM 909 O LYS A 65 -11.140 -7.683 5.504 1.00 0.00 O ATOM 910 CB LYS A 65 -10.674 -6.743 8.001 1.00 0.00 C ATOM 911 CG LYS A 65 -10.476 -6.072 9.349 1.00 0.00 C ATOM 912 CD LYS A 65 -9.060 -6.265 9.865 1.00 0.00 C ATOM 913 CE LYS A 65 -8.963 -5.962 11.353 1.00 0.00 C ATOM 914 NZ LYS A 65 -9.480 -7.085 12.182 1.00 0.00 N ATOM 0 H LYS A 65 -10.296 -3.776 7.110 1.00 0.00 H new ATOM 0 HA LYS A 65 -9.224 -5.699 6.803 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -11.716 -7.047 7.905 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -10.073 -7.651 7.965 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -10.690 -5.007 9.261 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -11.185 -6.482 10.068 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -8.741 -7.291 9.680 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -8.379 -5.615 9.315 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.924 -5.764 11.616 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -9.526 -5.056 11.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -9.872 -6.710 13.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -10.225 -7.588 11.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -8.704 -7.743 12.398 1.00 0.00 H new ATOM 928 N THR A 66 -10.564 -5.808 4.401 1.00 0.00 N ATOM 929 CA THR A 66 -10.915 -6.341 3.091 1.00 0.00 C ATOM 930 C THR A 66 -9.685 -6.879 2.369 1.00 0.00 C ATOM 931 O THR A 66 -8.556 -6.490 2.672 1.00 0.00 O ATOM 932 CB THR A 66 -11.585 -5.269 2.210 1.00 0.00 C ATOM 933 OG1 THR A 66 -12.694 -4.688 2.904 1.00 0.00 O ATOM 934 CG2 THR A 66 -12.061 -5.870 0.896 1.00 0.00 C ATOM 0 H THR A 66 -10.207 -4.853 4.386 1.00 0.00 H new ATOM 0 HA THR A 66 -11.620 -7.155 3.259 1.00 0.00 H new ATOM 0 HB THR A 66 -10.848 -4.496 1.992 1.00 0.00 H new ATOM 0 HG1 THR A 66 -12.364 -4.075 3.593 1.00 0.00 H new ATOM 0 HG21 THR A 66 -12.531 -5.095 0.290 1.00 0.00 H new ATOM 0 HG22 THR A 66 -11.210 -6.286 0.357 1.00 0.00 H new ATOM 0 HG23 THR A 66 -12.784 -6.660 1.098 1.00 0.00 H new ATOM 942 N ARG A 67 -9.909 -7.774 1.413 1.00 0.00 N ATOM 943 CA ARG A 67 -8.818 -8.366 0.648 1.00 0.00 C ATOM 944 C ARG A 67 -8.033 -7.292 -0.099 1.00 0.00 C ATOM 945 O ARG A 67 -8.598 -6.526 -0.880 1.00 0.00 O ATOM 946 CB ARG A 67 -9.362 -9.397 -0.342 1.00 0.00 C ATOM 947 CG ARG A 67 -10.482 -8.866 -1.221 1.00 0.00 C ATOM 948 CD ARG A 67 -10.702 -9.749 -2.439 1.00 0.00 C ATOM 949 NE ARG A 67 -11.952 -9.434 -3.126 1.00 0.00 N ATOM 950 CZ ARG A 67 -12.185 -9.729 -4.400 1.00 0.00 C ATOM 951 NH1 ARG A 67 -11.258 -10.343 -5.122 1.00 0.00 N ATOM 952 NH2 ARG A 67 -13.347 -9.410 -4.954 1.00 0.00 N ATOM 0 H ARG A 67 -10.837 -8.105 1.149 1.00 0.00 H new ATOM 0 HA ARG A 67 -8.145 -8.863 1.347 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -8.547 -9.744 -0.977 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -9.725 -10.263 0.211 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -11.404 -8.807 -0.642 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -10.243 -7.853 -1.544 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -9.868 -9.627 -3.130 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -10.711 -10.795 -2.132 1.00 0.00 H new ATOM 0 HE ARG A 67 -12.686 -8.962 -2.599 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -10.363 -10.590 -4.699 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -11.440 -10.568 -6.100 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -14.063 -8.938 -4.402 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -13.525 -9.637 -5.932 1.00 0.00 H new ATOM 966 N TYR A 68 -6.729 -7.241 0.147 1.00 0.00 N ATOM 967 CA TYR A 68 -5.866 -6.259 -0.500 1.00 0.00 C ATOM 968 C TYR A 68 -5.571 -6.660 -1.942 1.00 0.00 C ATOM 969 O TYR A 68 -5.973 -7.731 -2.396 1.00 0.00 O ATOM 970 CB TYR A 68 -4.558 -6.108 0.278 1.00 0.00 C ATOM 971 CG TYR A 68 -4.602 -5.026 1.333 1.00 0.00 C ATOM 972 CD1 TYR A 68 -5.748 -4.811 2.088 1.00 0.00 C ATOM 973 CD2 TYR A 68 -3.498 -4.217 1.574 1.00 0.00 C ATOM 974 CE1 TYR A 68 -5.794 -3.824 3.053 1.00 0.00 C ATOM 975 CE2 TYR A 68 -3.534 -3.228 2.537 1.00 0.00 C ATOM 976 CZ TYR A 68 -4.684 -3.035 3.274 1.00 0.00 C ATOM 977 OH TYR A 68 -4.725 -2.049 4.234 1.00 0.00 O ATOM 0 H TYR A 68 -6.246 -7.868 0.790 1.00 0.00 H new ATOM 0 HA TYR A 68 -6.388 -5.302 -0.508 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -4.317 -7.058 0.754 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -3.752 -5.888 -0.422 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -6.619 -5.427 1.917 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.596 -4.364 0.998 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -6.693 -3.671 3.631 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -2.667 -2.609 2.712 1.00 0.00 H new ATOM 0 HH TYR A 68 -3.862 -1.586 4.264 1.00 0.00 H new ATOM 987 N LYS A 69 -4.863 -5.792 -2.657 1.00 0.00 N ATOM 988 CA LYS A 69 -4.510 -6.053 -4.047 1.00 0.00 C ATOM 989 C LYS A 69 -3.141 -5.470 -4.379 1.00 0.00 C ATOM 990 O LYS A 69 -2.823 -4.346 -3.990 1.00 0.00 O ATOM 991 CB LYS A 69 -5.568 -5.464 -4.983 1.00 0.00 C ATOM 992 CG LYS A 69 -5.543 -3.947 -5.051 1.00 0.00 C ATOM 993 CD LYS A 69 -6.115 -3.322 -3.790 1.00 0.00 C ATOM 994 CE LYS A 69 -6.608 -1.906 -4.044 1.00 0.00 C ATOM 995 NZ LYS A 69 -7.625 -1.484 -3.040 1.00 0.00 N ATOM 0 H LYS A 69 -4.522 -4.901 -2.296 1.00 0.00 H new ATOM 0 HA LYS A 69 -4.470 -7.133 -4.189 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -5.419 -5.867 -5.985 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -6.555 -5.788 -4.652 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -4.518 -3.605 -5.195 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -6.115 -3.611 -5.916 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -6.938 -3.934 -3.420 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -5.353 -3.309 -3.011 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -5.764 -1.217 -4.017 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -7.038 -1.845 -5.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -7.936 -0.514 -3.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -8.442 -2.126 -3.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -7.208 -1.518 -2.088 1.00 0.00 H new ATOM 1009 N ARG A 70 -2.334 -6.240 -5.102 1.00 0.00 N ATOM 1010 CA ARG A 70 -0.999 -5.798 -5.487 1.00 0.00 C ATOM 1011 C ARG A 70 -1.053 -4.437 -6.175 1.00 0.00 C ATOM 1012 O ARG A 70 -1.679 -4.285 -7.225 1.00 0.00 O ATOM 1013 CB ARG A 70 -0.346 -6.825 -6.415 1.00 0.00 C ATOM 1014 CG ARG A 70 1.168 -6.874 -6.300 1.00 0.00 C ATOM 1015 CD ARG A 70 1.716 -8.225 -6.732 1.00 0.00 C ATOM 1016 NE ARG A 70 1.960 -8.282 -8.171 1.00 0.00 N ATOM 1017 CZ ARG A 70 3.072 -7.838 -8.746 1.00 0.00 C ATOM 1018 NH1 ARG A 70 4.038 -7.308 -8.008 1.00 0.00 N ATOM 1019 NH2 ARG A 70 3.220 -7.924 -10.062 1.00 0.00 N ATOM 0 H ARG A 70 -2.581 -7.173 -5.433 1.00 0.00 H new ATOM 0 HA ARG A 70 -0.400 -5.704 -4.581 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -0.751 -7.812 -6.192 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -0.616 -6.594 -7.445 1.00 0.00 H new ATOM 0 HG2 ARG A 70 1.606 -6.089 -6.916 1.00 0.00 H new ATOM 0 HG3 ARG A 70 1.462 -6.673 -5.270 1.00 0.00 H new ATOM 0 HD2 ARG A 70 2.645 -8.427 -6.199 1.00 0.00 H new ATOM 0 HD3 ARG A 70 1.011 -9.008 -6.453 1.00 0.00 H new ATOM 0 HE ARG A 70 1.237 -8.685 -8.767 1.00 0.00 H new ATOM 0 HH11 ARG A 70 3.928 -7.241 -6.996 1.00 0.00 H new ATOM 0 HH12 ARG A 70 4.891 -6.968 -8.452 1.00 0.00 H new ATOM 0 HH21 ARG A 70 2.479 -8.331 -10.633 1.00 0.00 H new ATOM 0 HH22 ARG A 70 4.074 -7.583 -10.503 1.00 0.00 H new ATOM 1033 N LEU A 71 -0.394 -3.451 -5.577 1.00 0.00 N ATOM 1034 CA LEU A 71 -0.367 -2.102 -6.131 1.00 0.00 C ATOM 1035 C LEU A 71 0.950 -1.835 -6.852 1.00 0.00 C ATOM 1036 O LEU A 71 1.781 -2.732 -6.999 1.00 0.00 O ATOM 1037 CB LEU A 71 -0.573 -1.069 -5.022 1.00 0.00 C ATOM 1038 CG LEU A 71 -1.925 -1.111 -4.309 1.00 0.00 C ATOM 1039 CD1 LEU A 71 -1.981 -0.063 -3.208 1.00 0.00 C ATOM 1040 CD2 LEU A 71 -3.059 -0.904 -5.303 1.00 0.00 C ATOM 0 H LEU A 71 0.129 -3.560 -4.708 1.00 0.00 H new ATOM 0 HA LEU A 71 -1.179 -2.017 -6.853 1.00 0.00 H new ATOM 0 HB2 LEU A 71 0.212 -1.203 -4.278 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -0.441 -0.075 -5.450 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.043 -2.094 -3.853 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.951 -0.108 -2.712 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -1.192 -0.256 -2.481 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -1.841 0.927 -3.641 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -4.014 -0.937 -4.778 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -2.945 0.065 -5.788 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -3.032 -1.692 -6.056 1.00 0.00 H new ATOM 1052 N ARG A 72 1.136 -0.597 -7.296 1.00 0.00 N ATOM 1053 CA ARG A 72 2.353 -0.212 -8.000 1.00 0.00 C ATOM 1054 C ARG A 72 3.591 -0.587 -7.190 1.00 0.00 C ATOM 1055 O ARG A 72 4.489 -1.264 -7.689 1.00 0.00 O ATOM 1056 CB ARG A 72 2.351 1.292 -8.281 1.00 0.00 C ATOM 1057 CG ARG A 72 2.187 2.145 -7.034 1.00 0.00 C ATOM 1058 CD ARG A 72 1.491 3.460 -7.346 1.00 0.00 C ATOM 1059 NE ARG A 72 0.037 3.323 -7.345 1.00 0.00 N ATOM 1060 CZ ARG A 72 -0.683 3.124 -8.443 1.00 0.00 C ATOM 1061 NH1 ARG A 72 -0.087 3.037 -9.624 1.00 0.00 N ATOM 1062 NH2 ARG A 72 -2.003 3.009 -8.361 1.00 0.00 N ATOM 0 H ARG A 72 0.459 0.157 -7.181 1.00 0.00 H new ATOM 0 HA ARG A 72 2.382 -0.752 -8.947 1.00 0.00 H new ATOM 0 HB2 ARG A 72 3.284 1.562 -8.775 1.00 0.00 H new ATOM 0 HB3 ARG A 72 1.544 1.522 -8.977 1.00 0.00 H new ATOM 0 HG2 ARG A 72 1.612 1.595 -6.289 1.00 0.00 H new ATOM 0 HG3 ARG A 72 3.165 2.345 -6.597 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.785 4.209 -6.611 1.00 0.00 H new ATOM 0 HD3 ARG A 72 1.820 3.822 -8.320 1.00 0.00 H new ATOM 0 HE ARG A 72 -0.452 3.383 -6.452 1.00 0.00 H new ATOM 0 HH11 ARG A 72 0.927 3.123 -9.691 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -0.643 2.884 -10.466 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -2.465 3.073 -7.454 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -2.555 2.856 -9.205 1.00 0.00 H new ATOM 1076 N GLY A 73 3.630 -0.141 -5.938 1.00 0.00 N ATOM 1077 CA GLY A 73 4.762 -0.440 -5.080 1.00 0.00 C ATOM 1078 C GLY A 73 4.679 -1.826 -4.472 1.00 0.00 C ATOM 1079 O GLY A 73 5.551 -2.664 -4.701 1.00 0.00 O ATOM 0 H GLY A 73 2.899 0.421 -5.503 1.00 0.00 H new ATOM 0 HA2 GLY A 73 5.683 -0.354 -5.656 1.00 0.00 H new ATOM 0 HA3 GLY A 73 4.815 0.301 -4.282 1.00 0.00 H new ATOM 1083 N SER A 74 3.629 -2.067 -3.694 1.00 0.00 N ATOM 1084 CA SER A 74 3.439 -3.359 -3.046 1.00 0.00 C ATOM 1085 C SER A 74 3.926 -4.493 -3.943 1.00 0.00 C ATOM 1086 O SER A 74 3.243 -4.919 -4.875 1.00 0.00 O ATOM 1087 CB SER A 74 1.963 -3.567 -2.698 1.00 0.00 C ATOM 1088 OG SER A 74 1.660 -3.032 -1.421 1.00 0.00 O ATOM 0 H SER A 74 2.897 -1.385 -3.497 1.00 0.00 H new ATOM 0 HA SER A 74 4.026 -3.367 -2.128 1.00 0.00 H new ATOM 0 HB2 SER A 74 1.337 -3.091 -3.453 1.00 0.00 H new ATOM 0 HB3 SER A 74 1.729 -4.631 -2.715 1.00 0.00 H new ATOM 0 HG SER A 74 1.265 -2.141 -1.525 1.00 0.00 H new