USER MOD reduce.3.24.130724 H: found=0, std=0, add=519, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 512 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 40 THR OG1 : rot 170:sc= -1.65! USER MOD Set 1.2: A 77 ASN : amide:sc= -7.51! C(o=-9.2!,f=-18!) USER MOD Set 2.1: A 37 CYS SG : rot -172:sc= -1.58 USER MOD Set 2.2: A 39 HIS : no HD1:sc= -2.71 X(o=-6,f=-6.4!) USER MOD Set 2.3: A 59 CYS SG : rot 60:sc= -0.793 USER MOD Set 2.4: A 62 CYS SG : rot -124:sc= -0.884 USER MOD Set 3.1: A 18 CYS SG : rot 161:sc= -1.04 USER MOD Set 3.2: A 21 CYS SG : rot -47:sc= -0.174 USER MOD Set 3.3: A 42 CYS SG : rot -118:sc= 0.301! USER MOD Set 3.4: A 44 GLN :FLIP amide:sc= -0.152 F(o=-3.7,f=-2.6) USER MOD Set 3.5: A 45 CYS SG : rot 84:sc= -1.58 USER MOD Single : A 22 MET CE :methyl -145:sc= -0.104 (180deg=-0.643) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 29:sc= 0.79 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -152:sc= 0.859 (180deg=-0.0787!) USER MOD Single : A 36 HIS :FLIP no HD1:sc= -2.34 F(o=-4.5!,f=-2.3) USER MOD Single : A 48 LYS NZ :NH3+ 171:sc=-0.00229 (180deg=-0.108) USER MOD Single : A 63 SER OG : rot -58:sc= 0.102 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 THR OG1 : rot -50:sc= -4.48! USER MOD Single : A 69 THR OG1 : rot -48:sc= 0.885 USER MOD Single : A 70 SER OG : rot 27:sc= 1.21 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 179 N VAL A 15 -5.986 -6.128 -5.048 1.00 0.00 N ATOM 180 CA VAL A 15 -5.473 -5.877 -3.706 1.00 0.00 C ATOM 181 C VAL A 15 -6.033 -4.578 -3.138 1.00 0.00 C ATOM 182 O VAL A 15 -5.343 -3.853 -2.421 1.00 0.00 O ATOM 183 CB VAL A 15 -3.934 -5.808 -3.697 1.00 0.00 C ATOM 184 CG1 VAL A 15 -3.338 -7.089 -4.259 1.00 0.00 C ATOM 185 CG2 VAL A 15 -3.452 -4.597 -4.481 1.00 0.00 C ATOM 0 HA VAL A 15 -5.795 -6.711 -3.083 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.598 -5.703 -2.665 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.250 -7.021 -4.244 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.657 -7.936 -3.651 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.679 -7.230 -5.285 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.363 -4.563 -4.465 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.797 -4.670 -5.512 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.850 -3.689 -4.029 1.00 0.00 H new ATOM 195 N LEU A 16 -7.289 -4.290 -3.463 1.00 0.00 N ATOM 196 CA LEU A 16 -7.943 -3.077 -2.984 1.00 0.00 C ATOM 197 C LEU A 16 -7.723 -2.895 -1.486 1.00 0.00 C ATOM 198 O LEU A 16 -7.848 -1.788 -0.962 1.00 0.00 O ATOM 199 CB LEU A 16 -9.442 -3.129 -3.289 1.00 0.00 C ATOM 200 CG LEU A 16 -9.822 -3.366 -4.751 1.00 0.00 C ATOM 201 CD1 LEU A 16 -11.290 -3.745 -4.866 1.00 0.00 C ATOM 202 CD2 LEU A 16 -9.521 -2.130 -5.587 1.00 0.00 C ATOM 0 H LEU A 16 -7.874 -4.879 -4.055 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.502 -2.226 -3.503 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -9.888 -3.920 -2.686 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.891 -2.190 -2.965 1.00 0.00 H new ATOM 0 HG LEU A 16 -9.224 -4.193 -5.133 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -11.542 -3.910 -5.914 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -11.475 -4.658 -4.300 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -11.906 -2.939 -4.467 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.798 -2.316 -6.625 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -10.093 -1.284 -5.205 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.456 -1.903 -5.530 1.00 0.00 H new ATOM 214 N GLU A 17 -7.393 -3.987 -0.804 1.00 0.00 N ATOM 215 CA GLU A 17 -7.154 -3.945 0.634 1.00 0.00 C ATOM 216 C GLU A 17 -5.676 -4.156 0.946 1.00 0.00 C ATOM 217 O GLU A 17 -4.966 -4.842 0.210 1.00 0.00 O ATOM 218 CB GLU A 17 -7.993 -5.010 1.344 1.00 0.00 C ATOM 219 CG GLU A 17 -9.344 -4.503 1.819 1.00 0.00 C ATOM 220 CD GLU A 17 -10.408 -5.584 1.815 1.00 0.00 C ATOM 221 OE1 GLU A 17 -10.936 -5.894 0.726 1.00 0.00 O ATOM 222 OE2 GLU A 17 -10.711 -6.121 2.901 1.00 0.00 O ATOM 0 H GLU A 17 -7.285 -4.911 -1.223 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.447 -2.960 0.997 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.147 -5.850 0.667 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.435 -5.389 2.200 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.243 -4.102 2.827 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.665 -3.681 1.179 1.00 0.00 H new ATOM 229 N CYS A 18 -5.217 -3.561 2.042 1.00 0.00 N ATOM 230 CA CYS A 18 -3.824 -3.681 2.452 1.00 0.00 C ATOM 231 C CYS A 18 -3.472 -5.132 2.766 1.00 0.00 C ATOM 232 O CYS A 18 -4.211 -5.842 3.450 1.00 0.00 O ATOM 233 CB CYS A 18 -3.553 -2.803 3.676 1.00 0.00 C ATOM 234 SG CYS A 18 -1.833 -2.869 4.273 1.00 0.00 S ATOM 0 H CYS A 18 -5.791 -2.990 2.663 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.198 -3.344 1.625 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.802 -1.770 3.431 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.218 -3.109 4.483 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.595 -1.836 5.026 1.00 0.00 H new ATOM 239 N PRO A 19 -2.318 -5.585 2.256 1.00 0.00 N ATOM 240 CA PRO A 19 -1.841 -6.955 2.469 1.00 0.00 C ATOM 241 C PRO A 19 -1.414 -7.202 3.911 1.00 0.00 C ATOM 242 O PRO A 19 -0.968 -8.297 4.257 1.00 0.00 O ATOM 243 CB PRO A 19 -0.638 -7.062 1.529 1.00 0.00 C ATOM 244 CG PRO A 19 -0.160 -5.660 1.363 1.00 0.00 C ATOM 245 CD PRO A 19 -1.388 -4.794 1.432 1.00 0.00 C ATOM 0 HA PRO A 19 -2.619 -7.693 2.273 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.140 -7.698 1.952 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.921 -7.499 0.572 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.550 -5.394 2.146 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.354 -5.533 0.410 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.172 -3.827 1.886 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.797 -4.597 0.441 1.00 0.00 H new ATOM 253 N ILE A 20 -1.554 -6.180 4.749 1.00 0.00 N ATOM 254 CA ILE A 20 -1.184 -6.288 6.154 1.00 0.00 C ATOM 255 C ILE A 20 -2.414 -6.230 7.053 1.00 0.00 C ATOM 256 O ILE A 20 -2.849 -7.246 7.596 1.00 0.00 O ATOM 257 CB ILE A 20 -0.207 -5.171 6.567 1.00 0.00 C ATOM 258 CG1 ILE A 20 1.033 -5.191 5.671 1.00 0.00 C ATOM 259 CG2 ILE A 20 0.187 -5.325 8.028 1.00 0.00 C ATOM 260 CD1 ILE A 20 2.113 -4.229 6.113 1.00 0.00 C ATOM 0 H ILE A 20 -1.921 -5.268 4.479 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.692 -7.253 6.277 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.706 -4.209 6.445 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.442 -6.201 5.653 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.738 -4.949 4.650 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.878 -4.528 8.305 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.704 -5.266 8.653 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.670 -6.291 8.175 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.962 -4.297 5.432 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.721 -3.212 6.104 1.00 0.00 H new ATOM 0 HD13 ILE A 20 2.436 -4.484 7.122 1.00 0.00 H new ATOM 272 N CYS A 21 -2.973 -5.034 7.205 1.00 0.00 N ATOM 273 CA CYS A 21 -4.155 -4.842 8.036 1.00 0.00 C ATOM 274 C CYS A 21 -5.400 -5.396 7.348 1.00 0.00 C ATOM 275 O CYS A 21 -6.373 -5.764 8.006 1.00 0.00 O ATOM 276 CB CYS A 21 -4.349 -3.357 8.347 1.00 0.00 C ATOM 277 SG CYS A 21 -4.225 -2.269 6.891 1.00 0.00 S ATOM 0 H CYS A 21 -2.626 -4.183 6.763 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.005 -5.385 8.969 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.327 -3.218 8.808 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.604 -3.050 9.081 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.170 -2.587 6.200 1.00 0.00 H new ATOM 282 N MET A 22 -5.361 -5.451 6.021 1.00 0.00 N ATOM 283 CA MET A 22 -6.484 -5.961 5.244 1.00 0.00 C ATOM 284 C MET A 22 -7.695 -5.042 5.371 1.00 0.00 C ATOM 285 O MET A 22 -8.828 -5.506 5.493 1.00 0.00 O ATOM 286 CB MET A 22 -6.851 -7.373 5.705 1.00 0.00 C ATOM 287 CG MET A 22 -5.688 -8.351 5.653 1.00 0.00 C ATOM 288 SD MET A 22 -4.990 -8.512 3.998 1.00 0.00 S ATOM 289 CE MET A 22 -6.423 -9.066 3.078 1.00 0.00 C ATOM 0 H MET A 22 -4.564 -5.149 5.461 1.00 0.00 H new ATOM 0 HA MET A 22 -6.183 -5.995 4.197 1.00 0.00 H new ATOM 0 HB2 MET A 22 -7.230 -7.326 6.726 1.00 0.00 H new ATOM 0 HB3 MET A 22 -7.661 -7.751 5.081 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.910 -8.021 6.341 1.00 0.00 H new ATOM 0 HG3 MET A 22 -6.025 -9.329 5.998 1.00 0.00 H new ATOM 0 HE1 MET A 22 -6.110 -9.765 2.303 1.00 0.00 H new ATOM 0 HE2 MET A 22 -7.120 -9.562 3.754 1.00 0.00 H new ATOM 0 HE3 MET A 22 -6.913 -8.209 2.617 1.00 0.00 H new ATOM 299 N GLU A 23 -7.447 -3.736 5.342 1.00 0.00 N ATOM 300 CA GLU A 23 -8.517 -2.753 5.455 1.00 0.00 C ATOM 301 C GLU A 23 -8.605 -1.896 4.196 1.00 0.00 C ATOM 302 O GLU A 23 -7.614 -1.308 3.762 1.00 0.00 O ATOM 303 CB GLU A 23 -8.293 -1.860 6.678 1.00 0.00 C ATOM 304 CG GLU A 23 -8.957 -2.381 7.941 1.00 0.00 C ATOM 305 CD GLU A 23 -10.460 -2.522 7.795 1.00 0.00 C ATOM 306 OE1 GLU A 23 -10.908 -3.525 7.201 1.00 0.00 O ATOM 307 OE2 GLU A 23 -11.188 -1.629 8.276 1.00 0.00 O ATOM 0 H GLU A 23 -6.515 -3.335 5.241 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.458 -3.291 5.574 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.222 -1.762 6.855 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.673 -0.861 6.463 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -8.528 -3.349 8.199 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -8.738 -1.705 8.767 1.00 0.00 H new ATOM 314 N SER A 24 -9.797 -1.830 3.613 1.00 0.00 N ATOM 315 CA SER A 24 -10.014 -1.050 2.401 1.00 0.00 C ATOM 316 C SER A 24 -9.215 0.250 2.441 1.00 0.00 C ATOM 317 O SER A 24 -9.326 1.031 3.387 1.00 0.00 O ATOM 318 CB SER A 24 -11.502 -0.741 2.227 1.00 0.00 C ATOM 319 OG SER A 24 -11.779 -0.287 0.913 1.00 0.00 O ATOM 0 H SER A 24 -10.628 -2.308 3.961 1.00 0.00 H new ATOM 0 HA SER A 24 -9.671 -1.642 1.552 1.00 0.00 H new ATOM 0 HB2 SER A 24 -12.089 -1.635 2.438 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.806 0.017 2.949 1.00 0.00 H new ATOM 0 HG SER A 24 -12.737 -0.098 0.827 1.00 0.00 H new ATOM 325 N PHE A 25 -8.410 0.474 1.408 1.00 0.00 N ATOM 326 CA PHE A 25 -7.591 1.678 1.325 1.00 0.00 C ATOM 327 C PHE A 25 -8.462 2.930 1.333 1.00 0.00 C ATOM 328 O PHE A 25 -9.032 3.311 0.310 1.00 0.00 O ATOM 329 CB PHE A 25 -6.731 1.649 0.060 1.00 0.00 C ATOM 330 CG PHE A 25 -5.578 0.690 0.140 1.00 0.00 C ATOM 331 CD1 PHE A 25 -4.664 0.771 1.178 1.00 0.00 C ATOM 332 CD2 PHE A 25 -5.408 -0.293 -0.821 1.00 0.00 C ATOM 333 CE1 PHE A 25 -3.601 -0.109 1.254 1.00 0.00 C ATOM 334 CE2 PHE A 25 -4.348 -1.177 -0.750 1.00 0.00 C ATOM 335 CZ PHE A 25 -3.444 -1.085 0.290 1.00 0.00 C ATOM 0 H PHE A 25 -8.307 -0.162 0.617 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.939 1.705 2.198 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.358 1.380 -0.790 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.347 2.651 -0.132 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.784 1.531 1.936 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.113 -0.370 -1.636 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.894 -0.033 2.067 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.227 -1.938 -1.506 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.616 -1.775 0.349 1.00 0.00 H new ATOM 345 N THR A 26 -8.562 3.568 2.495 1.00 0.00 N ATOM 346 CA THR A 26 -9.364 4.776 2.638 1.00 0.00 C ATOM 347 C THR A 26 -8.488 6.023 2.627 1.00 0.00 C ATOM 348 O THR A 26 -7.894 6.383 3.643 1.00 0.00 O ATOM 349 CB THR A 26 -10.188 4.752 3.940 1.00 0.00 C ATOM 350 OG1 THR A 26 -9.326 4.941 5.068 1.00 0.00 O ATOM 351 CG2 THR A 26 -10.937 3.436 4.083 1.00 0.00 C ATOM 0 H THR A 26 -8.097 3.267 3.351 1.00 0.00 H new ATOM 0 HA THR A 26 -10.044 4.806 1.787 1.00 0.00 H new ATOM 0 HB THR A 26 -10.916 5.563 3.899 1.00 0.00 H new ATOM 0 HG1 THR A 26 -8.554 5.484 4.803 1.00 0.00 H new ATOM 0 HG21 THR A 26 -11.511 3.443 5.009 1.00 0.00 H new ATOM 0 HG22 THR A 26 -11.613 3.309 3.238 1.00 0.00 H new ATOM 0 HG23 THR A 26 -10.224 2.612 4.104 1.00 0.00 H new ATOM 359 N GLU A 27 -8.413 6.677 1.473 1.00 0.00 N ATOM 360 CA GLU A 27 -7.607 7.885 1.331 1.00 0.00 C ATOM 361 C GLU A 27 -7.671 8.733 2.598 1.00 0.00 C ATOM 362 O GLU A 27 -6.664 9.291 3.034 1.00 0.00 O ATOM 363 CB GLU A 27 -8.085 8.705 0.131 1.00 0.00 C ATOM 364 CG GLU A 27 -9.596 8.732 -0.025 1.00 0.00 C ATOM 365 CD GLU A 27 -10.229 9.940 0.639 1.00 0.00 C ATOM 366 OE1 GLU A 27 -9.533 10.966 0.791 1.00 0.00 O ATOM 367 OE2 GLU A 27 -11.420 9.860 1.006 1.00 0.00 O ATOM 0 H GLU A 27 -8.900 6.392 0.623 1.00 0.00 H new ATOM 0 HA GLU A 27 -6.572 7.584 1.167 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -7.720 9.727 0.232 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.642 8.297 -0.777 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.848 8.731 -1.085 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.018 7.823 0.404 1.00 0.00 H new ATOM 374 N GLU A 28 -8.861 8.824 3.183 1.00 0.00 N ATOM 375 CA GLU A 28 -9.056 9.605 4.399 1.00 0.00 C ATOM 376 C GLU A 28 -7.934 9.342 5.400 1.00 0.00 C ATOM 377 O GLU A 28 -7.212 10.258 5.792 1.00 0.00 O ATOM 378 CB GLU A 28 -10.408 9.274 5.034 1.00 0.00 C ATOM 379 CG GLU A 28 -10.797 10.212 6.163 1.00 0.00 C ATOM 380 CD GLU A 28 -12.262 10.100 6.537 1.00 0.00 C ATOM 381 OE1 GLU A 28 -12.613 9.159 7.280 1.00 0.00 O ATOM 382 OE2 GLU A 28 -13.057 10.952 6.088 1.00 0.00 O ATOM 0 H GLU A 28 -9.704 8.367 2.835 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.039 10.661 4.128 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -11.179 9.307 4.264 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -10.381 8.253 5.415 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -10.185 9.994 7.038 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -10.579 11.239 5.869 1.00 0.00 H new ATOM 389 N GLN A 29 -7.796 8.085 5.809 1.00 0.00 N ATOM 390 CA GLN A 29 -6.764 7.701 6.764 1.00 0.00 C ATOM 391 C GLN A 29 -5.797 6.697 6.147 1.00 0.00 C ATOM 392 O GLN A 29 -4.638 7.019 5.878 1.00 0.00 O ATOM 393 CB GLN A 29 -7.400 7.108 8.023 1.00 0.00 C ATOM 394 CG GLN A 29 -6.485 7.136 9.237 1.00 0.00 C ATOM 395 CD GLN A 29 -7.250 7.084 10.545 1.00 0.00 C ATOM 396 OE1 GLN A 29 -7.882 8.061 10.947 1.00 0.00 O ATOM 397 NE2 GLN A 29 -7.197 5.941 11.218 1.00 0.00 N ATOM 0 H GLN A 29 -8.386 7.315 5.494 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.204 8.596 7.035 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.312 7.658 8.253 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.692 6.077 7.822 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.797 6.292 9.189 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.880 8.042 9.210 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -6.661 5.156 10.848 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -7.692 5.848 12.105 1.00 0.00 H new ATOM 406 N LEU A 30 -6.278 5.479 5.926 1.00 0.00 N ATOM 407 CA LEU A 30 -5.456 4.426 5.340 1.00 0.00 C ATOM 408 C LEU A 30 -5.156 4.721 3.874 1.00 0.00 C ATOM 409 O LEU A 30 -5.829 4.211 2.978 1.00 0.00 O ATOM 410 CB LEU A 30 -6.159 3.073 5.467 1.00 0.00 C ATOM 411 CG LEU A 30 -6.565 2.657 6.881 1.00 0.00 C ATOM 412 CD1 LEU A 30 -7.405 1.390 6.845 1.00 0.00 C ATOM 413 CD2 LEU A 30 -5.333 2.457 7.753 1.00 0.00 C ATOM 0 H LEU A 30 -7.233 5.196 6.144 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.512 4.391 5.884 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.054 3.091 4.844 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.502 2.305 5.059 1.00 0.00 H new ATOM 0 HG LEU A 30 -7.167 3.455 7.314 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.684 1.110 7.861 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.305 1.567 6.257 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.828 0.584 6.392 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.641 2.161 8.756 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.705 1.678 7.322 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.770 3.389 7.807 1.00 0.00 H new ATOM 425 N ARG A 31 -4.141 5.545 3.637 1.00 0.00 N ATOM 426 CA ARG A 31 -3.751 5.906 2.280 1.00 0.00 C ATOM 427 C ARG A 31 -2.868 4.826 1.662 1.00 0.00 C ATOM 428 O ARG A 31 -1.850 4.424 2.226 1.00 0.00 O ATOM 429 CB ARG A 31 -3.013 7.246 2.278 1.00 0.00 C ATOM 430 CG ARG A 31 -3.930 8.447 2.109 1.00 0.00 C ATOM 431 CD ARG A 31 -3.157 9.681 1.671 1.00 0.00 C ATOM 432 NE ARG A 31 -2.470 10.322 2.788 1.00 0.00 N ATOM 433 CZ ARG A 31 -3.049 11.198 3.602 1.00 0.00 C ATOM 434 NH1 ARG A 31 -4.319 11.534 3.424 1.00 0.00 N ATOM 435 NH2 ARG A 31 -2.358 11.739 4.597 1.00 0.00 N ATOM 0 H ARG A 31 -3.574 5.975 4.367 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.657 5.997 1.681 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.462 7.349 3.213 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.278 7.245 1.473 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.699 8.218 1.372 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.441 8.651 3.050 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.428 9.401 0.910 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.842 10.393 1.210 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.492 10.084 2.953 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.854 11.120 2.661 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.761 12.207 4.050 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.381 11.483 4.738 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.804 12.411 5.221 1.00 0.00 H new ATOM 449 N PRO A 32 -3.265 4.345 0.474 1.00 0.00 N ATOM 450 CA PRO A 32 -2.523 3.306 -0.246 1.00 0.00 C ATOM 451 C PRO A 32 -1.191 3.813 -0.787 1.00 0.00 C ATOM 452 O PRO A 32 -1.153 4.693 -1.648 1.00 0.00 O ATOM 453 CB PRO A 32 -3.462 2.935 -1.398 1.00 0.00 C ATOM 454 CG PRO A 32 -4.297 4.149 -1.611 1.00 0.00 C ATOM 455 CD PRO A 32 -4.467 4.779 -0.256 1.00 0.00 C ATOM 0 HA PRO A 32 -2.265 2.467 0.400 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -2.903 2.676 -2.297 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.077 2.071 -1.145 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -3.814 4.838 -2.304 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.263 3.887 -2.043 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.527 5.865 -0.322 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.379 4.439 0.234 1.00 0.00 H new ATOM 463 N LYS A 33 -0.099 3.253 -0.278 1.00 0.00 N ATOM 464 CA LYS A 33 1.236 3.647 -0.710 1.00 0.00 C ATOM 465 C LYS A 33 1.918 2.514 -1.471 1.00 0.00 C ATOM 466 O LYS A 33 1.765 1.341 -1.127 1.00 0.00 O ATOM 467 CB LYS A 33 2.088 4.049 0.496 1.00 0.00 C ATOM 468 CG LYS A 33 1.376 4.985 1.457 1.00 0.00 C ATOM 469 CD LYS A 33 1.021 6.304 0.791 1.00 0.00 C ATOM 470 CE LYS A 33 2.106 7.347 1.007 1.00 0.00 C ATOM 471 NZ LYS A 33 2.032 8.442 0.000 1.00 0.00 N ATOM 0 H LYS A 33 -0.113 2.524 0.435 1.00 0.00 H new ATOM 0 HA LYS A 33 1.136 4.503 -1.378 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.389 3.150 1.034 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.000 4.530 0.142 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.469 4.507 1.826 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.012 5.173 2.322 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.875 6.146 -0.277 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.076 6.672 1.191 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.011 7.767 2.008 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.084 6.870 0.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.980 8.846 -0.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.677 8.062 -0.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.388 9.184 0.341 1.00 0.00 H new ATOM 485 N LEU A 34 2.671 2.871 -2.506 1.00 0.00 N ATOM 486 CA LEU A 34 3.378 1.885 -3.315 1.00 0.00 C ATOM 487 C LEU A 34 4.884 1.977 -3.094 1.00 0.00 C ATOM 488 O LEU A 34 5.461 3.065 -3.124 1.00 0.00 O ATOM 489 CB LEU A 34 3.055 2.085 -4.797 1.00 0.00 C ATOM 490 CG LEU A 34 3.145 0.839 -5.678 1.00 0.00 C ATOM 491 CD1 LEU A 34 2.520 -0.357 -4.976 1.00 0.00 C ATOM 492 CD2 LEU A 34 2.470 1.085 -7.019 1.00 0.00 C ATOM 0 H LEU A 34 2.807 3.837 -2.805 1.00 0.00 H new ATOM 0 HA LEU A 34 3.045 0.894 -3.008 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.046 2.490 -4.877 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.733 2.838 -5.198 1.00 0.00 H new ATOM 0 HG LEU A 34 4.197 0.619 -5.858 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.593 -1.235 -5.618 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.047 -0.546 -4.041 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.471 -0.148 -4.765 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.544 0.188 -7.633 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.420 1.330 -6.858 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.962 1.914 -7.527 1.00 0.00 H new ATOM 504 N LEU A 35 5.516 0.830 -2.874 1.00 0.00 N ATOM 505 CA LEU A 35 6.957 0.781 -2.650 1.00 0.00 C ATOM 506 C LEU A 35 7.704 0.549 -3.960 1.00 0.00 C ATOM 507 O LEU A 35 7.118 0.117 -4.953 1.00 0.00 O ATOM 508 CB LEU A 35 7.300 -0.326 -1.652 1.00 0.00 C ATOM 509 CG LEU A 35 6.705 -0.174 -0.251 1.00 0.00 C ATOM 510 CD1 LEU A 35 6.971 -1.420 0.579 1.00 0.00 C ATOM 511 CD2 LEU A 35 7.269 1.059 0.438 1.00 0.00 C ATOM 0 H LEU A 35 5.054 -0.079 -2.846 1.00 0.00 H new ATOM 0 HA LEU A 35 7.269 1.741 -2.240 1.00 0.00 H new ATOM 0 HB2 LEU A 35 6.966 -1.277 -2.066 1.00 0.00 H new ATOM 0 HB3 LEU A 35 8.385 -0.382 -1.560 1.00 0.00 H new ATOM 0 HG LEU A 35 5.626 -0.049 -0.347 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.541 -1.294 1.573 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.517 -2.284 0.094 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.046 -1.576 0.666 1.00 0.00 H new ATOM 0 HD21 LEU A 35 6.834 1.151 1.433 1.00 0.00 H new ATOM 0 HD22 LEU A 35 8.352 0.965 0.522 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.026 1.946 -0.147 1.00 0.00 H new ATOM 523 N HIS A 36 9.002 0.837 -3.954 1.00 0.00 N ATOM 524 CA HIS A 36 9.830 0.657 -5.141 1.00 0.00 C ATOM 525 C HIS A 36 9.842 -0.805 -5.579 1.00 0.00 C ATOM 526 O HIS A 36 10.357 -1.140 -6.646 1.00 0.00 O ATOM 527 CB HIS A 36 11.258 1.132 -4.870 1.00 0.00 C ATOM 528 CG HIS A 36 11.350 2.589 -4.536 1.00 0.00 C ATOM 529 ND1 HIS A 36 10.398 3.473 -4.157 1.00 0.00 N flip ATOM 530 CD2 HIS A 36 12.533 3.296 -4.576 1.00 0.00 C flip ATOM 531 CE1 HIS A 36 11.017 4.685 -3.975 1.00 0.00 C flip ATOM 532 NE2 HIS A 36 12.305 4.552 -4.234 1.00 0.00 N flip ATOM 0 H HIS A 36 9.503 1.196 -3.141 1.00 0.00 H new ATOM 0 HA HIS A 36 9.403 1.256 -5.946 1.00 0.00 H new ATOM 0 HB2 HIS A 36 11.675 0.552 -4.047 1.00 0.00 H new ATOM 0 HB3 HIS A 36 11.873 0.929 -5.747 1.00 0.00 H new ATOM 0 HD2 HIS A 36 13.496 2.887 -4.845 1.00 0.00 H new ATOM 0 HE1 HIS A 36 10.529 5.599 -3.670 1.00 0.00 H new ATOM 0 HE2 HIS A 36 13.005 5.292 -4.179 1.00 0.00 H new ATOM 540 N CYS A 37 9.273 -1.671 -4.747 1.00 0.00 N ATOM 541 CA CYS A 37 9.219 -3.097 -5.047 1.00 0.00 C ATOM 542 C CYS A 37 7.968 -3.437 -5.852 1.00 0.00 C ATOM 543 O CYS A 37 8.025 -4.202 -6.813 1.00 0.00 O ATOM 544 CB CYS A 37 9.243 -3.912 -3.752 1.00 0.00 C ATOM 545 SG CYS A 37 7.810 -3.625 -2.665 1.00 0.00 S ATOM 0 H CYS A 37 8.843 -1.410 -3.860 1.00 0.00 H new ATOM 0 HA CYS A 37 10.094 -3.351 -5.645 1.00 0.00 H new ATOM 0 HB2 CYS A 37 9.288 -4.972 -4.003 1.00 0.00 H new ATOM 0 HB3 CYS A 37 10.155 -3.675 -3.203 1.00 0.00 H new ATOM 0 HG CYS A 37 8.001 -4.226 -1.528 1.00 0.00 H new ATOM 550 N GLY A 38 6.839 -2.861 -5.451 1.00 0.00 N ATOM 551 CA GLY A 38 5.590 -3.115 -6.146 1.00 0.00 C ATOM 552 C GLY A 38 4.435 -3.353 -5.193 1.00 0.00 C ATOM 553 O GLY A 38 3.287 -3.037 -5.507 1.00 0.00 O ATOM 0 H GLY A 38 6.767 -2.224 -4.658 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.357 -2.267 -6.790 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.708 -3.984 -6.793 1.00 0.00 H new ATOM 557 N HIS A 39 4.738 -3.913 -4.026 1.00 0.00 N ATOM 558 CA HIS A 39 3.715 -4.194 -3.025 1.00 0.00 C ATOM 559 C HIS A 39 3.028 -2.909 -2.574 1.00 0.00 C ATOM 560 O HIS A 39 3.671 -1.870 -2.419 1.00 0.00 O ATOM 561 CB HIS A 39 4.332 -4.906 -1.821 1.00 0.00 C ATOM 562 CG HIS A 39 4.660 -6.345 -2.079 1.00 0.00 C ATOM 563 ND1 HIS A 39 5.860 -6.920 -1.717 1.00 0.00 N ATOM 564 CD2 HIS A 39 3.936 -7.326 -2.665 1.00 0.00 C ATOM 565 CE1 HIS A 39 5.860 -8.192 -2.071 1.00 0.00 C ATOM 566 NE2 HIS A 39 4.704 -8.465 -2.648 1.00 0.00 N ATOM 0 H HIS A 39 5.683 -4.181 -3.750 1.00 0.00 H new ATOM 0 HA HIS A 39 2.967 -4.845 -3.479 1.00 0.00 H new ATOM 0 HB2 HIS A 39 5.241 -4.382 -1.526 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.642 -4.844 -0.980 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.940 -7.231 -3.071 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.669 -8.891 -1.915 1.00 0.00 H new ATOM 0 HE2 HIS A 39 4.427 -9.373 -3.020 1.00 0.00 H new ATOM 574 N THR A 40 1.717 -2.986 -2.365 1.00 0.00 N ATOM 575 CA THR A 40 0.943 -1.829 -1.934 1.00 0.00 C ATOM 576 C THR A 40 0.529 -1.958 -0.473 1.00 0.00 C ATOM 577 O THR A 40 -0.131 -2.924 -0.088 1.00 0.00 O ATOM 578 CB THR A 40 -0.318 -1.643 -2.799 1.00 0.00 C ATOM 579 OG1 THR A 40 0.036 -1.633 -4.186 1.00 0.00 O ATOM 580 CG2 THR A 40 -1.032 -0.347 -2.444 1.00 0.00 C ATOM 0 H THR A 40 1.170 -3.838 -2.487 1.00 0.00 H new ATOM 0 HA THR A 40 1.586 -0.957 -2.051 1.00 0.00 H new ATOM 0 HB THR A 40 -0.992 -2.477 -2.602 1.00 0.00 H new ATOM 0 HG1 THR A 40 -0.777 -1.677 -4.731 1.00 0.00 H new ATOM 0 HG21 THR A 40 -1.919 -0.238 -3.068 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.327 -0.370 -1.395 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.362 0.496 -2.615 1.00 0.00 H new ATOM 588 N ILE A 41 0.919 -0.979 0.337 1.00 0.00 N ATOM 589 CA ILE A 41 0.586 -0.984 1.756 1.00 0.00 C ATOM 590 C ILE A 41 0.000 0.356 2.187 1.00 0.00 C ATOM 591 O ILE A 41 0.356 1.405 1.648 1.00 0.00 O ATOM 592 CB ILE A 41 1.821 -1.294 2.623 1.00 0.00 C ATOM 593 CG1 ILE A 41 2.563 -2.515 2.074 1.00 0.00 C ATOM 594 CG2 ILE A 41 1.408 -1.524 4.069 1.00 0.00 C ATOM 595 CD1 ILE A 41 3.691 -2.987 2.964 1.00 0.00 C ATOM 0 H ILE A 41 1.466 -0.173 0.035 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.157 -1.768 1.903 1.00 0.00 H new ATOM 0 HB ILE A 41 2.495 -0.438 2.590 1.00 0.00 H new ATOM 0 HG12 ILE A 41 1.853 -3.331 1.938 1.00 0.00 H new ATOM 0 HG13 ILE A 41 2.964 -2.274 1.090 1.00 0.00 H new ATOM 0 HG21 ILE A 41 2.291 -1.742 4.669 1.00 0.00 H new ATOM 0 HG22 ILE A 41 0.919 -0.629 4.454 1.00 0.00 H new ATOM 0 HG23 ILE A 41 0.717 -2.366 4.121 1.00 0.00 H new ATOM 0 HD11 ILE A 41 4.172 -3.855 2.513 1.00 0.00 H new ATOM 0 HD12 ILE A 41 4.422 -2.187 3.080 1.00 0.00 H new ATOM 0 HD13 ILE A 41 3.293 -3.260 3.941 1.00 0.00 H new ATOM 607 N CYS A 42 -0.900 0.315 3.164 1.00 0.00 N ATOM 608 CA CYS A 42 -1.536 1.526 3.670 1.00 0.00 C ATOM 609 C CYS A 42 -0.552 2.353 4.492 1.00 0.00 C ATOM 610 O CYS A 42 0.345 1.810 5.138 1.00 0.00 O ATOM 611 CB CYS A 42 -2.755 1.168 4.521 1.00 0.00 C ATOM 612 SG CYS A 42 -2.345 0.452 6.145 1.00 0.00 S ATOM 0 H CYS A 42 -1.205 -0.544 3.621 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.860 2.122 2.817 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.355 2.065 4.673 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.374 0.460 3.970 1.00 0.00 H new ATOM 0 HG CYS A 42 -2.819 -0.756 6.219 1.00 0.00 H new ATOM 617 N ARG A 43 -0.728 3.670 4.464 1.00 0.00 N ATOM 618 CA ARG A 43 0.144 4.573 5.206 1.00 0.00 C ATOM 619 C ARG A 43 0.268 4.135 6.663 1.00 0.00 C ATOM 620 O ARG A 43 1.333 4.253 7.267 1.00 0.00 O ATOM 621 CB ARG A 43 -0.391 6.005 5.136 1.00 0.00 C ATOM 622 CG ARG A 43 -1.553 6.267 6.080 1.00 0.00 C ATOM 623 CD ARG A 43 -1.071 6.789 7.425 1.00 0.00 C ATOM 624 NE ARG A 43 -2.177 7.011 8.353 1.00 0.00 N ATOM 625 CZ ARG A 43 -2.035 7.030 9.674 1.00 0.00 C ATOM 626 NH1 ARG A 43 -0.841 6.840 10.219 1.00 0.00 N ATOM 627 NH2 ARG A 43 -3.089 7.239 10.452 1.00 0.00 N ATOM 0 H ARG A 43 -1.466 4.135 3.936 1.00 0.00 H new ATOM 0 HA ARG A 43 1.133 4.539 4.749 1.00 0.00 H new ATOM 0 HB2 ARG A 43 0.418 6.698 5.368 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -0.709 6.216 4.115 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.233 6.991 5.630 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.119 5.347 6.227 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.370 6.077 7.860 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.528 7.722 7.278 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.109 7.160 7.966 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -0.029 6.679 9.624 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.735 6.855 11.233 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.009 7.385 10.036 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.980 7.253 11.466 1.00 0.00 H new ATOM 641 N GLN A 44 -0.829 3.631 7.219 1.00 0.00 N ATOM 642 CA GLN A 44 -0.844 3.177 8.604 1.00 0.00 C ATOM 643 C GLN A 44 0.274 2.172 8.859 1.00 0.00 C ATOM 644 O GLN A 44 1.058 2.323 9.797 1.00 0.00 O ATOM 645 CB GLN A 44 -2.197 2.550 8.944 1.00 0.00 C ATOM 646 CG GLN A 44 -2.126 1.514 10.053 1.00 0.00 C ATOM 647 CD GLN A 44 -3.493 1.143 10.594 1.00 0.00 C ATOM 648 OE1 GLN A 44 -4.270 0.421 9.796 1.00 0.00 O flip ATOM 649 NE2 GLN A 44 -3.846 1.503 11.718 1.00 0.00 N flip ATOM 0 H GLN A 44 -1.719 3.527 6.731 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.683 4.043 9.245 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.890 3.338 9.239 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.607 2.084 8.048 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -1.633 0.618 9.677 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.510 1.899 10.866 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.216 2.057 12.297 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.769 1.247 12.069 1.00 0.00 H new ATOM 658 N CYS A 45 0.342 1.144 8.019 1.00 0.00 N ATOM 659 CA CYS A 45 1.363 0.113 8.153 1.00 0.00 C ATOM 660 C CYS A 45 2.731 0.643 7.732 1.00 0.00 C ATOM 661 O CYS A 45 3.742 0.367 8.379 1.00 0.00 O ATOM 662 CB CYS A 45 0.997 -1.110 7.309 1.00 0.00 C ATOM 663 SG CYS A 45 -0.409 -2.068 7.960 1.00 0.00 S ATOM 0 H CYS A 45 -0.299 1.003 7.238 1.00 0.00 H new ATOM 0 HA CYS A 45 1.413 -0.179 9.202 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.762 -0.782 6.296 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.867 -1.763 7.239 1.00 0.00 H new ATOM 0 HG CYS A 45 -1.523 -1.529 7.562 1.00 0.00 H new ATOM 668 N LEU A 46 2.755 1.405 6.644 1.00 0.00 N ATOM 669 CA LEU A 46 3.998 1.975 6.136 1.00 0.00 C ATOM 670 C LEU A 46 4.633 2.903 7.167 1.00 0.00 C ATOM 671 O LEU A 46 5.856 2.995 7.261 1.00 0.00 O ATOM 672 CB LEU A 46 3.738 2.739 4.837 1.00 0.00 C ATOM 673 CG LEU A 46 4.959 3.386 4.183 1.00 0.00 C ATOM 674 CD1 LEU A 46 5.612 2.425 3.202 1.00 0.00 C ATOM 675 CD2 LEU A 46 4.567 4.680 3.483 1.00 0.00 C ATOM 0 H LEU A 46 1.928 1.642 6.097 1.00 0.00 H new ATOM 0 HA LEU A 46 4.690 1.156 5.937 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.287 2.053 4.120 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.003 3.518 5.038 1.00 0.00 H new ATOM 0 HG LEU A 46 5.682 3.623 4.964 1.00 0.00 H new ATOM 0 HD11 LEU A 46 6.479 2.903 2.747 1.00 0.00 H new ATOM 0 HD12 LEU A 46 5.929 1.526 3.730 1.00 0.00 H new ATOM 0 HD13 LEU A 46 4.896 2.156 2.425 1.00 0.00 H new ATOM 0 HD21 LEU A 46 5.449 5.127 3.023 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.825 4.467 2.713 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.146 5.374 4.210 1.00 0.00 H new ATOM 687 N GLU A 47 3.792 3.585 7.938 1.00 0.00 N ATOM 688 CA GLU A 47 4.273 4.504 8.963 1.00 0.00 C ATOM 689 C GLU A 47 4.985 3.749 10.081 1.00 0.00 C ATOM 690 O GLU A 47 6.098 4.100 10.473 1.00 0.00 O ATOM 691 CB GLU A 47 3.109 5.313 9.540 1.00 0.00 C ATOM 692 CG GLU A 47 2.689 6.484 8.666 1.00 0.00 C ATOM 693 CD GLU A 47 3.704 7.611 8.674 1.00 0.00 C ATOM 694 OE1 GLU A 47 4.808 7.417 8.124 1.00 0.00 O ATOM 695 OE2 GLU A 47 3.394 8.685 9.229 1.00 0.00 O ATOM 0 H GLU A 47 2.776 3.519 7.873 1.00 0.00 H new ATOM 0 HA GLU A 47 4.985 5.185 8.498 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.254 4.652 9.683 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.390 5.688 10.524 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.546 6.136 7.643 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.727 6.864 9.011 1.00 0.00 H new ATOM 702 N LYS A 48 4.334 2.708 10.591 1.00 0.00 N ATOM 703 CA LYS A 48 4.903 1.901 11.664 1.00 0.00 C ATOM 704 C LYS A 48 6.324 1.463 11.321 1.00 0.00 C ATOM 705 O LYS A 48 7.172 1.326 12.203 1.00 0.00 O ATOM 706 CB LYS A 48 4.028 0.672 11.924 1.00 0.00 C ATOM 707 CG LYS A 48 2.976 0.892 12.997 1.00 0.00 C ATOM 708 CD LYS A 48 1.768 1.634 12.450 1.00 0.00 C ATOM 709 CE LYS A 48 0.679 1.779 13.502 1.00 0.00 C ATOM 710 NZ LYS A 48 1.132 2.598 14.660 1.00 0.00 N ATOM 0 H LYS A 48 3.412 2.404 10.278 1.00 0.00 H new ATOM 0 HA LYS A 48 4.938 2.513 12.566 1.00 0.00 H new ATOM 0 HB2 LYS A 48 3.534 0.385 10.996 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.665 -0.162 12.217 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.661 -0.070 13.401 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.409 1.458 13.822 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.073 2.621 12.102 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.372 1.100 11.586 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.201 2.240 13.053 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.378 0.791 13.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.322 2.801 15.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.854 2.074 15.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.537 3.492 14.316 1.00 0.00 H new ATOM 724 N LEU A 49 6.576 1.246 10.035 1.00 0.00 N ATOM 725 CA LEU A 49 7.895 0.825 9.575 1.00 0.00 C ATOM 726 C LEU A 49 8.816 2.027 9.387 1.00 0.00 C ATOM 727 O LEU A 49 9.902 2.086 9.965 1.00 0.00 O ATOM 728 CB LEU A 49 7.775 0.050 8.261 1.00 0.00 C ATOM 729 CG LEU A 49 7.171 -1.351 8.361 1.00 0.00 C ATOM 730 CD1 LEU A 49 7.047 -1.978 6.981 1.00 0.00 C ATOM 731 CD2 LEU A 49 8.012 -2.230 9.275 1.00 0.00 C ATOM 0 H LEU A 49 5.885 1.354 9.293 1.00 0.00 H new ATOM 0 HA LEU A 49 8.327 0.175 10.336 1.00 0.00 H new ATOM 0 HB2 LEU A 49 7.169 0.637 7.570 1.00 0.00 H new ATOM 0 HB3 LEU A 49 8.768 -0.035 7.820 1.00 0.00 H new ATOM 0 HG LEU A 49 6.173 -1.266 8.790 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.615 -2.975 7.072 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.403 -1.359 6.357 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.034 -2.050 6.524 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.567 -3.223 9.335 1.00 0.00 H new ATOM 0 HD22 LEU A 49 9.023 -2.308 8.875 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.049 -1.789 10.271 1.00 0.00 H new ATOM 743 N LEU A 50 8.373 2.984 8.579 1.00 0.00 N ATOM 744 CA LEU A 50 9.156 4.186 8.317 1.00 0.00 C ATOM 745 C LEU A 50 9.633 4.820 9.620 1.00 0.00 C ATOM 746 O LEU A 50 10.777 5.261 9.725 1.00 0.00 O ATOM 747 CB LEU A 50 8.328 5.195 7.520 1.00 0.00 C ATOM 748 CG LEU A 50 9.113 6.138 6.608 1.00 0.00 C ATOM 749 CD1 LEU A 50 8.231 6.649 5.480 1.00 0.00 C ATOM 750 CD2 LEU A 50 9.684 7.300 7.409 1.00 0.00 C ATOM 0 H LEU A 50 7.476 2.951 8.094 1.00 0.00 H new ATOM 0 HA LEU A 50 10.030 3.899 7.732 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.612 4.645 6.910 1.00 0.00 H new ATOM 0 HB3 LEU A 50 7.752 5.797 8.223 1.00 0.00 H new ATOM 0 HG LEU A 50 9.941 5.582 6.169 1.00 0.00 H new ATOM 0 HD11 LEU A 50 8.808 7.319 4.842 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.870 5.806 4.890 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.382 7.189 5.898 1.00 0.00 H new ATOM 0 HD21 LEU A 50 10.240 7.962 6.745 1.00 0.00 H new ATOM 0 HD22 LEU A 50 8.870 7.855 7.876 1.00 0.00 H new ATOM 0 HD23 LEU A 50 10.351 6.917 8.181 1.00 0.00 H new ATOM 762 N ALA A 51 8.749 4.859 10.611 1.00 0.00 N ATOM 763 CA ALA A 51 9.081 5.435 11.909 1.00 0.00 C ATOM 764 C ALA A 51 10.477 5.014 12.355 1.00 0.00 C ATOM 765 O ALA A 51 11.383 5.841 12.455 1.00 0.00 O ATOM 766 CB ALA A 51 8.047 5.026 12.948 1.00 0.00 C ATOM 0 H ALA A 51 7.797 4.499 10.540 1.00 0.00 H new ATOM 0 HA ALA A 51 9.071 6.521 11.811 1.00 0.00 H new ATOM 0 HB1 ALA A 51 8.307 5.463 13.912 1.00 0.00 H new ATOM 0 HB2 ALA A 51 7.063 5.382 12.642 1.00 0.00 H new ATOM 0 HB3 ALA A 51 8.029 3.940 13.035 1.00 0.00 H new ATOM 827 N GLY A 56 15.330 4.303 4.674 1.00 0.00 N ATOM 828 CA GLY A 56 14.356 3.677 3.799 1.00 0.00 C ATOM 829 C GLY A 56 13.467 2.691 4.532 1.00 0.00 C ATOM 830 O GLY A 56 13.857 2.139 5.561 1.00 0.00 O ATOM 0 HA2 GLY A 56 13.737 4.447 3.339 1.00 0.00 H new ATOM 0 HA3 GLY A 56 14.876 3.162 2.991 1.00 0.00 H new ATOM 834 N VAL A 57 12.268 2.471 4.002 1.00 0.00 N ATOM 835 CA VAL A 57 11.321 1.546 4.613 1.00 0.00 C ATOM 836 C VAL A 57 11.543 0.123 4.113 1.00 0.00 C ATOM 837 O VAL A 57 11.637 -0.115 2.909 1.00 0.00 O ATOM 838 CB VAL A 57 9.866 1.959 4.323 1.00 0.00 C ATOM 839 CG1 VAL A 57 8.894 0.999 4.992 1.00 0.00 C ATOM 840 CG2 VAL A 57 9.617 3.388 4.782 1.00 0.00 C ATOM 0 H VAL A 57 11.930 2.921 3.151 1.00 0.00 H new ATOM 0 HA VAL A 57 11.493 1.581 5.689 1.00 0.00 H new ATOM 0 HB VAL A 57 9.701 1.913 3.246 1.00 0.00 H new ATOM 0 HG11 VAL A 57 7.871 1.307 4.776 1.00 0.00 H new ATOM 0 HG12 VAL A 57 9.058 -0.009 4.611 1.00 0.00 H new ATOM 0 HG13 VAL A 57 9.056 1.010 6.070 1.00 0.00 H new ATOM 0 HG21 VAL A 57 8.584 3.664 4.570 1.00 0.00 H new ATOM 0 HG22 VAL A 57 9.799 3.463 5.854 1.00 0.00 H new ATOM 0 HG23 VAL A 57 10.289 4.063 4.252 1.00 0.00 H new ATOM 850 N ARG A 58 11.625 -0.820 5.046 1.00 0.00 N ATOM 851 CA ARG A 58 11.837 -2.221 4.700 1.00 0.00 C ATOM 852 C ARG A 58 10.505 -2.945 4.529 1.00 0.00 C ATOM 853 O ARG A 58 9.725 -3.065 5.475 1.00 0.00 O ATOM 854 CB ARG A 58 12.672 -2.914 5.778 1.00 0.00 C ATOM 855 CG ARG A 58 12.830 -4.409 5.558 1.00 0.00 C ATOM 856 CD ARG A 58 13.590 -5.064 6.702 1.00 0.00 C ATOM 857 NE ARG A 58 12.863 -4.971 7.965 1.00 0.00 N ATOM 858 CZ ARG A 58 12.937 -3.925 8.780 1.00 0.00 C ATOM 859 NH1 ARG A 58 13.701 -2.888 8.467 1.00 0.00 N ATOM 860 NH2 ARG A 58 12.245 -3.915 9.913 1.00 0.00 N ATOM 0 H ARG A 58 11.548 -0.640 6.047 1.00 0.00 H new ATOM 0 HA ARG A 58 12.376 -2.259 3.753 1.00 0.00 H new ATOM 0 HB2 ARG A 58 13.660 -2.454 5.812 1.00 0.00 H new ATOM 0 HB3 ARG A 58 12.208 -2.745 6.750 1.00 0.00 H new ATOM 0 HG2 ARG A 58 11.847 -4.870 5.462 1.00 0.00 H new ATOM 0 HG3 ARG A 58 13.358 -4.586 4.621 1.00 0.00 H new ATOM 0 HD2 ARG A 58 13.771 -6.112 6.464 1.00 0.00 H new ATOM 0 HD3 ARG A 58 14.565 -4.589 6.809 1.00 0.00 H new ATOM 0 HE ARG A 58 12.266 -5.752 8.236 1.00 0.00 H new ATOM 0 HH11 ARG A 58 14.235 -2.892 7.598 1.00 0.00 H new ATOM 0 HH12 ARG A 58 13.755 -2.086 9.095 1.00 0.00 H new ATOM 0 HH21 ARG A 58 11.656 -4.711 10.158 1.00 0.00 H new ATOM 0 HH22 ARG A 58 12.302 -3.111 10.539 1.00 0.00 H new ATOM 874 N CYS A 59 10.250 -3.427 3.317 1.00 0.00 N ATOM 875 CA CYS A 59 9.013 -4.139 3.021 1.00 0.00 C ATOM 876 C CYS A 59 9.010 -5.519 3.672 1.00 0.00 C ATOM 877 O CYS A 59 9.878 -6.355 3.418 1.00 0.00 O ATOM 878 CB CYS A 59 8.829 -4.276 1.508 1.00 0.00 C ATOM 879 SG CYS A 59 7.192 -4.903 1.012 1.00 0.00 S ATOM 0 H CYS A 59 10.885 -3.337 2.523 1.00 0.00 H new ATOM 0 HA CYS A 59 8.184 -3.562 3.431 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.990 -3.303 1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.596 -4.945 1.119 1.00 0.00 H new ATOM 0 HG CYS A 59 6.269 -4.093 1.439 1.00 0.00 H new ATOM 884 N PRO A 60 8.011 -5.765 4.533 1.00 0.00 N ATOM 885 CA PRO A 60 7.870 -7.042 5.238 1.00 0.00 C ATOM 886 C PRO A 60 7.476 -8.180 4.303 1.00 0.00 C ATOM 887 O PRO A 60 7.255 -9.309 4.741 1.00 0.00 O ATOM 888 CB PRO A 60 6.754 -6.768 6.248 1.00 0.00 C ATOM 889 CG PRO A 60 5.960 -5.661 5.645 1.00 0.00 C ATOM 890 CD PRO A 60 6.943 -4.815 4.884 1.00 0.00 C ATOM 0 HA PRO A 60 8.807 -7.362 5.694 1.00 0.00 H new ATOM 0 HB2 PRO A 60 6.139 -7.654 6.409 1.00 0.00 H new ATOM 0 HB3 PRO A 60 7.160 -6.481 7.218 1.00 0.00 H new ATOM 0 HG2 PRO A 60 5.186 -6.051 4.984 1.00 0.00 H new ATOM 0 HG3 PRO A 60 5.456 -5.077 6.415 1.00 0.00 H new ATOM 0 HD2 PRO A 60 6.490 -4.373 3.996 1.00 0.00 H new ATOM 0 HD3 PRO A 60 7.320 -3.993 5.492 1.00 0.00 H new ATOM 898 N PHE A 61 7.388 -7.875 3.012 1.00 0.00 N ATOM 899 CA PHE A 61 7.019 -8.873 2.015 1.00 0.00 C ATOM 900 C PHE A 61 8.240 -9.325 1.219 1.00 0.00 C ATOM 901 O PHE A 61 8.544 -10.516 1.149 1.00 0.00 O ATOM 902 CB PHE A 61 5.959 -8.309 1.067 1.00 0.00 C ATOM 903 CG PHE A 61 4.671 -7.952 1.752 1.00 0.00 C ATOM 904 CD1 PHE A 61 4.013 -8.877 2.546 1.00 0.00 C ATOM 905 CD2 PHE A 61 4.118 -6.690 1.603 1.00 0.00 C ATOM 906 CE1 PHE A 61 2.828 -8.551 3.177 1.00 0.00 C ATOM 907 CE2 PHE A 61 2.933 -6.358 2.232 1.00 0.00 C ATOM 908 CZ PHE A 61 2.288 -7.290 3.021 1.00 0.00 C ATOM 0 H PHE A 61 7.567 -6.945 2.632 1.00 0.00 H new ATOM 0 HA PHE A 61 6.608 -9.737 2.537 1.00 0.00 H new ATOM 0 HB2 PHE A 61 6.358 -7.422 0.576 1.00 0.00 H new ATOM 0 HB3 PHE A 61 5.755 -9.041 0.286 1.00 0.00 H new ATOM 0 HD1 PHE A 61 4.431 -9.865 2.673 1.00 0.00 H new ATOM 0 HD2 PHE A 61 4.619 -5.957 0.988 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.324 -9.282 3.792 1.00 0.00 H new ATOM 0 HE2 PHE A 61 2.512 -5.371 2.107 1.00 0.00 H new ATOM 0 HZ PHE A 61 1.363 -7.033 3.515 1.00 0.00 H new ATOM 918 N CYS A 62 8.937 -8.364 0.621 1.00 0.00 N ATOM 919 CA CYS A 62 10.125 -8.661 -0.171 1.00 0.00 C ATOM 920 C CYS A 62 11.387 -8.189 0.545 1.00 0.00 C ATOM 921 O CYS A 62 12.483 -8.687 0.286 1.00 0.00 O ATOM 922 CB CYS A 62 10.026 -7.996 -1.546 1.00 0.00 C ATOM 923 SG CYS A 62 9.794 -6.190 -1.483 1.00 0.00 S ATOM 0 H CYS A 62 8.700 -7.373 0.670 1.00 0.00 H new ATOM 0 HA CYS A 62 10.185 -9.742 -0.301 1.00 0.00 H new ATOM 0 HB2 CYS A 62 10.932 -8.216 -2.110 1.00 0.00 H new ATOM 0 HB3 CYS A 62 9.194 -8.440 -2.093 1.00 0.00 H new ATOM 0 HG CYS A 62 8.728 -5.866 -2.153 1.00 0.00 H new ATOM 928 N SER A 63 11.225 -7.225 1.445 1.00 0.00 N ATOM 929 CA SER A 63 12.351 -6.683 2.196 1.00 0.00 C ATOM 930 C SER A 63 13.249 -5.840 1.296 1.00 0.00 C ATOM 931 O SER A 63 14.469 -6.005 1.285 1.00 0.00 O ATOM 932 CB SER A 63 13.163 -7.816 2.828 1.00 0.00 C ATOM 933 OG SER A 63 14.055 -7.318 3.810 1.00 0.00 O ATOM 0 H SER A 63 10.325 -6.803 1.672 1.00 0.00 H new ATOM 0 HA SER A 63 11.955 -6.045 2.986 1.00 0.00 H new ATOM 0 HB2 SER A 63 12.488 -8.543 3.280 1.00 0.00 H new ATOM 0 HB3 SER A 63 13.724 -8.340 2.055 1.00 0.00 H new ATOM 0 HG SER A 63 14.659 -6.663 3.402 1.00 0.00 H new ATOM 939 N LYS A 64 12.637 -4.936 0.540 1.00 0.00 N ATOM 940 CA LYS A 64 13.378 -4.064 -0.365 1.00 0.00 C ATOM 941 C LYS A 64 13.280 -2.609 0.080 1.00 0.00 C ATOM 942 O LYS A 64 12.275 -1.941 -0.166 1.00 0.00 O ATOM 943 CB LYS A 64 12.849 -4.209 -1.793 1.00 0.00 C ATOM 944 CG LYS A 64 13.327 -5.468 -2.495 1.00 0.00 C ATOM 945 CD LYS A 64 12.714 -5.603 -3.879 1.00 0.00 C ATOM 946 CE LYS A 64 13.476 -6.607 -4.730 1.00 0.00 C ATOM 947 NZ LYS A 64 13.078 -6.533 -6.163 1.00 0.00 N ATOM 0 H LYS A 64 11.628 -4.787 0.536 1.00 0.00 H new ATOM 0 HA LYS A 64 14.426 -4.363 -0.341 1.00 0.00 H new ATOM 0 HB2 LYS A 64 11.759 -4.208 -1.769 1.00 0.00 H new ATOM 0 HB3 LYS A 64 13.156 -3.340 -2.375 1.00 0.00 H new ATOM 0 HG2 LYS A 64 14.414 -5.449 -2.578 1.00 0.00 H new ATOM 0 HG3 LYS A 64 13.068 -6.340 -1.895 1.00 0.00 H new ATOM 0 HD2 LYS A 64 11.674 -5.916 -3.789 1.00 0.00 H new ATOM 0 HD3 LYS A 64 12.713 -4.632 -4.374 1.00 0.00 H new ATOM 0 HE2 LYS A 64 14.546 -6.421 -4.640 1.00 0.00 H new ATOM 0 HE3 LYS A 64 13.295 -7.614 -4.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 13.619 -7.232 -6.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 12.062 -6.735 -6.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 13.275 -5.580 -6.529 1.00 0.00 H new ATOM 961 N ILE A 65 14.329 -2.123 0.735 1.00 0.00 N ATOM 962 CA ILE A 65 14.361 -0.746 1.211 1.00 0.00 C ATOM 963 C ILE A 65 13.874 0.219 0.136 1.00 0.00 C ATOM 964 O ILE A 65 14.402 0.246 -0.977 1.00 0.00 O ATOM 965 CB ILE A 65 15.779 -0.335 1.650 1.00 0.00 C ATOM 966 CG1 ILE A 65 16.323 -1.321 2.686 1.00 0.00 C ATOM 967 CG2 ILE A 65 15.771 1.080 2.210 1.00 0.00 C ATOM 968 CD1 ILE A 65 15.484 -1.401 3.942 1.00 0.00 C ATOM 0 H ILE A 65 15.168 -2.663 0.948 1.00 0.00 H new ATOM 0 HA ILE A 65 13.694 -0.694 2.071 1.00 0.00 H new ATOM 0 HB ILE A 65 16.433 -0.356 0.778 1.00 0.00 H new ATOM 0 HG12 ILE A 65 16.384 -2.312 2.236 1.00 0.00 H new ATOM 0 HG13 ILE A 65 17.338 -1.030 2.955 1.00 0.00 H new ATOM 0 HG21 ILE A 65 16.780 1.356 2.516 1.00 0.00 H new ATOM 0 HG22 ILE A 65 15.422 1.772 1.444 1.00 0.00 H new ATOM 0 HG23 ILE A 65 15.105 1.126 3.072 1.00 0.00 H new ATOM 0 HD11 ILE A 65 15.929 -2.119 4.631 1.00 0.00 H new ATOM 0 HD12 ILE A 65 15.443 -0.420 4.416 1.00 0.00 H new ATOM 0 HD13 ILE A 65 14.474 -1.722 3.685 1.00 0.00 H new ATOM 980 N THR A 66 12.863 1.014 0.475 1.00 0.00 N ATOM 981 CA THR A 66 12.305 1.981 -0.460 1.00 0.00 C ATOM 982 C THR A 66 13.205 3.205 -0.589 1.00 0.00 C ATOM 983 O THR A 66 13.231 3.861 -1.630 1.00 0.00 O ATOM 984 CB THR A 66 10.899 2.436 -0.025 1.00 0.00 C ATOM 985 OG1 THR A 66 10.114 1.302 0.360 1.00 0.00 O ATOM 986 CG2 THR A 66 10.199 3.184 -1.151 1.00 0.00 C ATOM 0 H THR A 66 12.415 1.006 1.391 1.00 0.00 H new ATOM 0 HA THR A 66 12.235 1.482 -1.426 1.00 0.00 H new ATOM 0 HB THR A 66 11.007 3.109 0.826 1.00 0.00 H new ATOM 0 HG1 THR A 66 10.163 0.617 -0.339 1.00 0.00 H new ATOM 0 HG21 THR A 66 9.208 3.495 -0.820 1.00 0.00 H new ATOM 0 HG22 THR A 66 10.784 4.063 -1.422 1.00 0.00 H new ATOM 0 HG23 THR A 66 10.103 2.530 -2.018 1.00 0.00 H new ATOM 994 N ARG A 67 13.942 3.506 0.475 1.00 0.00 N ATOM 995 CA ARG A 67 14.843 4.651 0.481 1.00 0.00 C ATOM 996 C ARG A 67 14.073 5.951 0.268 1.00 0.00 C ATOM 997 O ARG A 67 14.397 6.738 -0.622 1.00 0.00 O ATOM 998 CB ARG A 67 15.909 4.494 -0.606 1.00 0.00 C ATOM 999 CG ARG A 67 17.127 3.704 -0.155 1.00 0.00 C ATOM 1000 CD ARG A 67 18.130 4.591 0.566 1.00 0.00 C ATOM 1001 NE ARG A 67 18.850 5.464 -0.357 1.00 0.00 N ATOM 1002 CZ ARG A 67 19.719 6.390 0.035 1.00 0.00 C ATOM 1003 NH1 ARG A 67 19.974 6.562 1.324 1.00 0.00 N ATOM 1004 NH2 ARG A 67 20.335 7.146 -0.865 1.00 0.00 N ATOM 0 H ARG A 67 13.933 2.972 1.344 1.00 0.00 H new ATOM 0 HA ARG A 67 15.330 4.693 1.455 1.00 0.00 H new ATOM 0 HB2 ARG A 67 15.465 3.999 -1.470 1.00 0.00 H new ATOM 0 HB3 ARG A 67 16.229 5.483 -0.935 1.00 0.00 H new ATOM 0 HG2 ARG A 67 16.814 2.896 0.506 1.00 0.00 H new ATOM 0 HG3 ARG A 67 17.603 3.242 -1.020 1.00 0.00 H new ATOM 0 HD2 ARG A 67 17.610 5.197 1.308 1.00 0.00 H new ATOM 0 HD3 ARG A 67 18.843 3.968 1.106 1.00 0.00 H new ATOM 0 HE ARG A 67 18.677 5.357 -1.356 1.00 0.00 H new ATOM 0 HH11 ARG A 67 19.503 5.983 2.019 1.00 0.00 H new ATOM 0 HH12 ARG A 67 20.642 7.274 1.621 1.00 0.00 H new ATOM 0 HH21 ARG A 67 20.142 7.017 -1.858 1.00 0.00 H new ATOM 0 HH22 ARG A 67 21.002 7.857 -0.564 1.00 0.00 H new ATOM 1018 N ILE A 68 13.052 6.169 1.090 1.00 0.00 N ATOM 1019 CA ILE A 68 12.235 7.372 0.992 1.00 0.00 C ATOM 1020 C ILE A 68 12.055 8.027 2.357 1.00 0.00 C ATOM 1021 O ILE A 68 11.469 7.440 3.268 1.00 0.00 O ATOM 1022 CB ILE A 68 10.849 7.066 0.394 1.00 0.00 C ATOM 1023 CG1 ILE A 68 10.224 5.858 1.095 1.00 0.00 C ATOM 1024 CG2 ILE A 68 10.961 6.818 -1.102 1.00 0.00 C ATOM 1025 CD1 ILE A 68 8.736 5.997 1.326 1.00 0.00 C ATOM 0 H ILE A 68 12.771 5.528 1.832 1.00 0.00 H new ATOM 0 HA ILE A 68 12.763 8.058 0.329 1.00 0.00 H new ATOM 0 HB ILE A 68 10.202 7.929 0.551 1.00 0.00 H new ATOM 0 HG12 ILE A 68 10.409 4.965 0.497 1.00 0.00 H new ATOM 0 HG13 ILE A 68 10.720 5.708 2.054 1.00 0.00 H new ATOM 0 HG21 ILE A 68 9.973 6.603 -1.510 1.00 0.00 H new ATOM 0 HG22 ILE A 68 11.370 7.704 -1.588 1.00 0.00 H new ATOM 0 HG23 ILE A 68 11.620 5.969 -1.282 1.00 0.00 H new ATOM 0 HD11 ILE A 68 8.361 5.105 1.827 1.00 0.00 H new ATOM 0 HD12 ILE A 68 8.545 6.870 1.949 1.00 0.00 H new ATOM 0 HD13 ILE A 68 8.229 6.116 0.369 1.00 0.00 H new ATOM 1037 N THR A 69 12.560 9.249 2.493 1.00 0.00 N ATOM 1038 CA THR A 69 12.455 9.985 3.747 1.00 0.00 C ATOM 1039 C THR A 69 11.119 10.712 3.846 1.00 0.00 C ATOM 1040 O THR A 69 11.037 11.808 4.401 1.00 0.00 O ATOM 1041 CB THR A 69 13.596 11.009 3.895 1.00 0.00 C ATOM 1042 OG1 THR A 69 13.534 11.627 5.185 1.00 0.00 O ATOM 1043 CG2 THR A 69 13.512 12.074 2.812 1.00 0.00 C ATOM 0 H THR A 69 13.046 9.750 1.750 1.00 0.00 H new ATOM 0 HA THR A 69 12.528 9.253 4.551 1.00 0.00 H new ATOM 0 HB THR A 69 14.544 10.482 3.790 1.00 0.00 H new ATOM 0 HG1 THR A 69 12.615 11.915 5.366 1.00 0.00 H new ATOM 0 HG21 THR A 69 14.328 12.786 2.937 1.00 0.00 H new ATOM 0 HG22 THR A 69 13.589 11.603 1.832 1.00 0.00 H new ATOM 0 HG23 THR A 69 12.559 12.597 2.890 1.00 0.00 H new ATOM 1051 N SER A 70 10.072 10.095 3.306 1.00 0.00 N ATOM 1052 CA SER A 70 8.739 10.686 3.332 1.00 0.00 C ATOM 1053 C SER A 70 7.709 9.728 2.742 1.00 0.00 C ATOM 1054 O SER A 70 8.031 8.900 1.888 1.00 0.00 O ATOM 1055 CB SER A 70 8.728 12.005 2.557 1.00 0.00 C ATOM 1056 OG SER A 70 9.104 13.088 3.390 1.00 0.00 O ATOM 0 H SER A 70 10.121 9.186 2.845 1.00 0.00 H new ATOM 0 HA SER A 70 8.475 10.881 4.371 1.00 0.00 H new ATOM 0 HB2 SER A 70 9.411 11.939 1.710 1.00 0.00 H new ATOM 0 HB3 SER A 70 7.733 12.183 2.150 1.00 0.00 H new ATOM 0 HG SER A 70 9.678 12.760 4.114 1.00 0.00 H new ATOM 1062 N LEU A 71 6.469 9.846 3.203 1.00 0.00 N ATOM 1063 CA LEU A 71 5.389 8.991 2.722 1.00 0.00 C ATOM 1064 C LEU A 71 5.012 9.345 1.287 1.00 0.00 C ATOM 1065 O LEU A 71 4.464 8.520 0.555 1.00 0.00 O ATOM 1066 CB LEU A 71 4.165 9.122 3.630 1.00 0.00 C ATOM 1067 CG LEU A 71 4.387 8.794 5.107 1.00 0.00 C ATOM 1068 CD1 LEU A 71 3.168 9.182 5.929 1.00 0.00 C ATOM 1069 CD2 LEU A 71 4.702 7.315 5.283 1.00 0.00 C ATOM 0 H LEU A 71 6.186 10.525 3.909 1.00 0.00 H new ATOM 0 HA LEU A 71 5.740 7.959 2.742 1.00 0.00 H new ATOM 0 HB2 LEU A 71 3.791 10.143 3.557 1.00 0.00 H new ATOM 0 HB3 LEU A 71 3.382 8.468 3.247 1.00 0.00 H new ATOM 0 HG LEU A 71 5.239 9.372 5.464 1.00 0.00 H new ATOM 0 HD11 LEU A 71 3.344 8.941 6.977 1.00 0.00 H new ATOM 0 HD12 LEU A 71 2.987 10.252 5.828 1.00 0.00 H new ATOM 0 HD13 LEU A 71 2.298 8.631 5.572 1.00 0.00 H new ATOM 0 HD21 LEU A 71 4.857 7.099 6.340 1.00 0.00 H new ATOM 0 HD22 LEU A 71 3.870 6.719 4.909 1.00 0.00 H new ATOM 0 HD23 LEU A 71 5.605 7.067 4.726 1.00 0.00 H new ATOM 1081 N THR A 72 5.311 10.578 0.889 1.00 0.00 N ATOM 1082 CA THR A 72 5.005 11.042 -0.458 1.00 0.00 C ATOM 1083 C THR A 72 6.138 10.715 -1.423 1.00 0.00 C ATOM 1084 O THR A 72 5.917 10.558 -2.624 1.00 0.00 O ATOM 1085 CB THR A 72 4.745 12.560 -0.484 1.00 0.00 C ATOM 1086 OG1 THR A 72 4.308 12.960 -1.788 1.00 0.00 O ATOM 1087 CG2 THR A 72 6.002 13.330 -0.107 1.00 0.00 C ATOM 0 H THR A 72 5.765 11.273 1.481 1.00 0.00 H new ATOM 0 HA THR A 72 4.101 10.521 -0.774 1.00 0.00 H new ATOM 0 HB THR A 72 3.967 12.786 0.245 1.00 0.00 H new ATOM 0 HG1 THR A 72 4.143 13.926 -1.796 1.00 0.00 H new ATOM 0 HG21 THR A 72 5.795 14.400 -0.132 1.00 0.00 H new ATOM 0 HG22 THR A 72 6.316 13.045 0.897 1.00 0.00 H new ATOM 0 HG23 THR A 72 6.797 13.098 -0.816 1.00 0.00 H new ATOM 1095 N GLN A 73 7.352 10.612 -0.891 1.00 0.00 N ATOM 1096 CA GLN A 73 8.520 10.303 -1.707 1.00 0.00 C ATOM 1097 C GLN A 73 8.273 9.067 -2.565 1.00 0.00 C ATOM 1098 O GLN A 73 8.314 9.134 -3.795 1.00 0.00 O ATOM 1099 CB GLN A 73 9.746 10.085 -0.818 1.00 0.00 C ATOM 1100 CG GLN A 73 10.547 11.351 -0.565 1.00 0.00 C ATOM 1101 CD GLN A 73 11.508 11.670 -1.694 1.00 0.00 C ATOM 1102 OE1 GLN A 73 11.231 12.523 -2.537 1.00 0.00 O ATOM 1103 NE2 GLN A 73 12.644 10.983 -1.715 1.00 0.00 N ATOM 0 H GLN A 73 7.552 10.738 0.101 1.00 0.00 H new ATOM 0 HA GLN A 73 8.705 11.150 -2.368 1.00 0.00 H new ATOM 0 HB2 GLN A 73 9.423 9.673 0.138 1.00 0.00 H new ATOM 0 HB3 GLN A 73 10.394 9.342 -1.283 1.00 0.00 H new ATOM 0 HG2 GLN A 73 9.862 12.188 -0.428 1.00 0.00 H new ATOM 0 HG3 GLN A 73 11.107 11.242 0.364 1.00 0.00 H new ATOM 0 HE21 GLN A 73 12.831 10.285 -0.995 1.00 0.00 H new ATOM 0 HE22 GLN A 73 13.329 11.153 -2.451 1.00 0.00 H new ATOM 1112 N LEU A 74 8.016 7.940 -1.911 1.00 0.00 N ATOM 1113 CA LEU A 74 7.762 6.688 -2.614 1.00 0.00 C ATOM 1114 C LEU A 74 6.687 6.870 -3.681 1.00 0.00 C ATOM 1115 O LEU A 74 6.217 7.983 -3.921 1.00 0.00 O ATOM 1116 CB LEU A 74 7.335 5.602 -1.625 1.00 0.00 C ATOM 1117 CG LEU A 74 6.217 5.981 -0.653 1.00 0.00 C ATOM 1118 CD1 LEU A 74 4.899 6.144 -1.393 1.00 0.00 C ATOM 1119 CD2 LEU A 74 6.089 4.936 0.445 1.00 0.00 C ATOM 0 H LEU A 74 7.978 7.868 -0.894 1.00 0.00 H new ATOM 0 HA LEU A 74 8.686 6.382 -3.104 1.00 0.00 H new ATOM 0 HB2 LEU A 74 7.015 4.728 -2.192 1.00 0.00 H new ATOM 0 HB3 LEU A 74 8.208 5.304 -1.045 1.00 0.00 H new ATOM 0 HG LEU A 74 6.471 6.935 -0.191 1.00 0.00 H new ATOM 0 HD11 LEU A 74 4.115 6.414 -0.685 1.00 0.00 H new ATOM 0 HD12 LEU A 74 4.997 6.929 -2.142 1.00 0.00 H new ATOM 0 HD13 LEU A 74 4.638 5.206 -1.883 1.00 0.00 H new ATOM 0 HD21 LEU A 74 5.289 5.222 1.128 1.00 0.00 H new ATOM 0 HD22 LEU A 74 5.859 3.968 0.001 1.00 0.00 H new ATOM 0 HD23 LEU A 74 7.028 4.869 0.995 1.00 0.00 H new ATOM 1131 N THR A 75 6.301 5.770 -4.319 1.00 0.00 N ATOM 1132 CA THR A 75 5.281 5.808 -5.360 1.00 0.00 C ATOM 1133 C THR A 75 3.884 5.671 -4.765 1.00 0.00 C ATOM 1134 O THR A 75 3.607 4.736 -4.014 1.00 0.00 O ATOM 1135 CB THR A 75 5.496 4.691 -6.399 1.00 0.00 C ATOM 1136 OG1 THR A 75 6.766 4.857 -7.040 1.00 0.00 O ATOM 1137 CG2 THR A 75 4.389 4.703 -7.442 1.00 0.00 C ATOM 0 H THR A 75 6.679 4.841 -4.133 1.00 0.00 H new ATOM 0 HA THR A 75 5.370 6.775 -5.854 1.00 0.00 H new ATOM 0 HB THR A 75 5.474 3.732 -5.881 1.00 0.00 H new ATOM 0 HG1 THR A 75 6.896 4.142 -7.698 1.00 0.00 H new ATOM 0 HG21 THR A 75 4.562 3.906 -8.165 1.00 0.00 H new ATOM 0 HG22 THR A 75 3.427 4.548 -6.953 1.00 0.00 H new ATOM 0 HG23 THR A 75 4.384 5.664 -7.956 1.00 0.00 H new ATOM 1145 N ASP A 76 3.006 6.608 -5.107 1.00 0.00 N ATOM 1146 CA ASP A 76 1.636 6.591 -4.609 1.00 0.00 C ATOM 1147 C ASP A 76 0.835 5.467 -5.259 1.00 0.00 C ATOM 1148 O ASP A 76 1.167 5.007 -6.350 1.00 0.00 O ATOM 1149 CB ASP A 76 0.958 7.936 -4.872 1.00 0.00 C ATOM 1150 CG ASP A 76 1.701 9.094 -4.237 1.00 0.00 C ATOM 1151 OD1 ASP A 76 2.716 9.537 -4.815 1.00 0.00 O ATOM 1152 OD2 ASP A 76 1.270 9.558 -3.160 1.00 0.00 O ATOM 0 H ASP A 76 3.219 7.389 -5.727 1.00 0.00 H new ATOM 0 HA ASP A 76 1.669 6.414 -3.534 1.00 0.00 H new ATOM 0 HB2 ASP A 76 0.887 8.100 -5.947 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -0.061 7.907 -4.486 1.00 0.00 H new ATOM 1157 N ASN A 77 -0.220 5.030 -4.579 1.00 0.00 N ATOM 1158 CA ASN A 77 -1.067 3.958 -5.090 1.00 0.00 C ATOM 1159 C ASN A 77 -2.534 4.380 -5.095 1.00 0.00 C ATOM 1160 O ASN A 77 -3.345 3.854 -4.332 1.00 0.00 O ATOM 1161 CB ASN A 77 -0.891 2.694 -4.246 1.00 0.00 C ATOM 1162 CG ASN A 77 -1.778 1.557 -4.717 1.00 0.00 C ATOM 1163 OD1 ASN A 77 -2.918 1.420 -4.273 1.00 0.00 O ATOM 1164 ND2 ASN A 77 -1.256 0.735 -5.619 1.00 0.00 N ATOM 0 H ASN A 77 -0.509 5.401 -3.674 1.00 0.00 H new ATOM 0 HA ASN A 77 -0.764 3.747 -6.116 1.00 0.00 H new ATOM 0 HB2 ASN A 77 0.151 2.378 -4.283 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -1.118 2.921 -3.204 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -1.805 -0.049 -5.972 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -0.306 0.887 -5.959 1.00 0.00 H new ATOM 1171 N LEU A 78 -2.867 5.332 -5.960 1.00 0.00 N ATOM 1172 CA LEU A 78 -4.236 5.824 -6.065 1.00 0.00 C ATOM 1173 C LEU A 78 -5.062 4.941 -6.995 1.00 0.00 C ATOM 1174 O LEU A 78 -6.137 5.334 -7.450 1.00 0.00 O ATOM 1175 CB LEU A 78 -4.242 7.267 -6.575 1.00 0.00 C ATOM 1176 CG LEU A 78 -3.424 7.536 -7.838 1.00 0.00 C ATOM 1177 CD1 LEU A 78 -1.997 7.920 -7.478 1.00 0.00 C ATOM 1178 CD2 LEU A 78 -3.436 6.318 -8.751 1.00 0.00 C ATOM 0 H LEU A 78 -2.208 5.778 -6.598 1.00 0.00 H new ATOM 0 HA LEU A 78 -4.684 5.794 -5.072 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -5.275 7.559 -6.766 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.869 7.914 -5.780 1.00 0.00 H new ATOM 0 HG LEU A 78 -3.880 8.370 -8.372 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -1.430 8.108 -8.390 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -2.006 8.821 -6.864 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -1.531 7.107 -6.922 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -2.849 6.528 -9.645 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.006 5.465 -8.226 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.462 6.088 -9.037 1.00 0.00 H new ATOM 1190 N THR A 79 -4.555 3.744 -7.272 1.00 0.00 N ATOM 1191 CA THR A 79 -5.245 2.804 -8.146 1.00 0.00 C ATOM 1192 C THR A 79 -6.300 2.015 -7.380 1.00 0.00 C ATOM 1193 O THR A 79 -7.317 1.609 -7.943 1.00 0.00 O ATOM 1194 CB THR A 79 -4.260 1.820 -8.803 1.00 0.00 C ATOM 1195 OG1 THR A 79 -4.957 0.967 -9.719 1.00 0.00 O ATOM 1196 CG2 THR A 79 -3.556 0.976 -7.751 1.00 0.00 C ATOM 0 H THR A 79 -3.668 3.402 -6.903 1.00 0.00 H new ATOM 0 HA THR A 79 -5.730 3.393 -8.924 1.00 0.00 H new ATOM 0 HB THR A 79 -3.510 2.397 -9.344 1.00 0.00 H new ATOM 0 HG1 THR A 79 -4.323 0.345 -10.134 1.00 0.00 H new ATOM 0 HG21 THR A 79 -2.865 0.288 -8.239 1.00 0.00 H new ATOM 0 HG22 THR A 79 -3.003 1.626 -7.073 1.00 0.00 H new ATOM 0 HG23 THR A 79 -4.295 0.408 -7.186 1.00 0.00 H new ATOM 1204 N VAL A 80 -6.052 1.800 -6.092 1.00 0.00 N ATOM 1205 CA VAL A 80 -6.982 1.059 -5.247 1.00 0.00 C ATOM 1206 C VAL A 80 -8.227 1.886 -4.945 1.00 0.00 C ATOM 1207 O VAL A 80 -9.303 1.339 -4.698 1.00 0.00 O ATOM 1208 CB VAL A 80 -6.323 0.641 -3.919 1.00 0.00 C ATOM 1209 CG1 VAL A 80 -5.284 -0.444 -4.158 1.00 0.00 C ATOM 1210 CG2 VAL A 80 -5.700 1.846 -3.231 1.00 0.00 C ATOM 0 H VAL A 80 -5.215 2.128 -5.611 1.00 0.00 H new ATOM 0 HA VAL A 80 -7.268 0.164 -5.800 1.00 0.00 H new ATOM 0 HB VAL A 80 -7.093 0.235 -3.263 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -4.829 -0.727 -3.209 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -5.764 -1.315 -4.604 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -4.514 -0.068 -4.832 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -5.239 1.532 -2.294 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -4.941 2.284 -3.880 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -6.472 2.587 -3.025 1.00 0.00 H new ATOM 1220 N LEU A 81 -8.075 3.205 -4.968 1.00 0.00 N ATOM 1221 CA LEU A 81 -9.188 4.109 -4.697 1.00 0.00 C ATOM 1222 C LEU A 81 -10.169 4.129 -5.865 1.00 0.00 C ATOM 1223 O LEU A 81 -11.384 4.148 -5.668 1.00 0.00 O ATOM 1224 CB LEU A 81 -8.669 5.522 -4.428 1.00 0.00 C ATOM 1225 CG LEU A 81 -7.749 5.680 -3.216 1.00 0.00 C ATOM 1226 CD1 LEU A 81 -7.102 7.056 -3.214 1.00 0.00 C ATOM 1227 CD2 LEU A 81 -8.523 5.450 -1.926 1.00 0.00 C ATOM 0 H LEU A 81 -7.192 3.673 -5.172 1.00 0.00 H new ATOM 0 HA LEU A 81 -9.712 3.747 -3.812 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -8.133 5.865 -5.313 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -9.526 6.183 -4.298 1.00 0.00 H new ATOM 0 HG LEU A 81 -6.960 4.930 -3.281 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -6.451 7.151 -2.345 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -6.514 7.183 -4.123 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -7.876 7.822 -3.173 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -7.853 5.566 -1.074 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -9.332 6.176 -1.853 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -8.939 4.442 -1.926 1.00 0.00 H new