USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 343 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 Single : A 13 GLN : amide:sc= -3.89 X(o=-3.9,f=-3.8!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -3.54! C(o=-4.3!,f=-3.5!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.037) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.103 K(o=-0.1,f=-2.2!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0391 USER MOD Single : A 36 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.116) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 CYS SG : rot 124:sc= -4.01! USER MOD Single : A 46 THR OG1 : rot 180:sc= -1.39 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 ASN :FLIP amide:sc= -1.82 F(o=-2.3,f=-1.8) USER MOD Single : A 56 ASN : amide:sc= -0.217 X(o=-0.22,f=-0.023) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 7.080 -0.953 -3.198 1.00 15.00 N ATOM 187 CA GLN A 13 6.227 -2.010 -3.733 1.00 15.00 C ATOM 188 C GLN A 13 4.855 -1.482 -4.156 1.00 15.00 C ATOM 189 O GLN A 13 3.915 -2.258 -4.326 1.00 15.00 O ATOM 190 CB GLN A 13 6.062 -3.127 -2.703 1.00 15.00 C ATOM 191 CG GLN A 13 7.217 -4.117 -2.696 1.00 15.00 C ATOM 192 CD GLN A 13 7.226 -5.010 -3.922 1.00 15.00 C ATOM 193 OE1 GLN A 13 6.732 -6.136 -3.886 1.00 15.00 O ATOM 194 NE2 GLN A 13 7.791 -4.510 -5.016 1.00 15.00 N ATOM 0 HA GLN A 13 6.717 -2.404 -4.623 1.00 15.00 H new ATOM 0 HB2 GLN A 13 5.966 -2.685 -1.711 1.00 15.00 H new ATOM 0 HB3 GLN A 13 5.135 -3.663 -2.905 1.00 15.00 H new ATOM 0 HG2 GLN A 13 8.159 -3.571 -2.642 1.00 15.00 H new ATOM 0 HG3 GLN A 13 7.155 -4.736 -1.801 1.00 15.00 H new ATOM 0 HE21 GLN A 13 8.189 -3.571 -5.001 1.00 15.00 H new ATOM 0 HE22 GLN A 13 7.827 -5.065 -5.871 1.00 15.00 H new ATOM 203 N ALA A 14 4.737 -0.167 -4.329 1.00 15.00 N ATOM 204 CA ALA A 14 3.470 0.433 -4.735 1.00 15.00 C ATOM 205 C ALA A 14 2.965 -0.190 -6.033 1.00 15.00 C ATOM 206 O ALA A 14 1.846 -0.694 -6.099 1.00 15.00 O ATOM 207 CB ALA A 14 3.622 1.939 -4.890 1.00 15.00 C ATOM 0 H ALA A 14 5.498 0.499 -4.195 1.00 15.00 H new ATOM 0 HA ALA A 14 2.734 0.236 -3.956 1.00 15.00 H new ATOM 0 HB1 ALA A 14 2.669 2.372 -5.193 1.00 15.00 H new ATOM 0 HB2 ALA A 14 3.932 2.373 -3.939 1.00 15.00 H new ATOM 0 HB3 ALA A 14 4.375 2.153 -5.649 1.00 15.00 H new ATOM 213 N THR A 15 3.806 -0.163 -7.060 1.00 15.00 N ATOM 214 CA THR A 15 3.455 -0.735 -8.355 1.00 15.00 C ATOM 215 C THR A 15 3.075 -2.202 -8.199 1.00 15.00 C ATOM 216 O THR A 15 2.318 -2.746 -9.001 1.00 15.00 O ATOM 217 CB THR A 15 4.631 -0.599 -9.323 1.00 15.00 C ATOM 218 OG1 THR A 15 4.743 0.733 -9.791 1.00 15.00 O ATOM 219 CG2 THR A 15 4.533 -1.504 -10.534 1.00 15.00 C ATOM 0 H THR A 15 4.738 0.250 -7.021 1.00 15.00 H new ATOM 0 HA THR A 15 2.599 -0.193 -8.757 1.00 15.00 H new ATOM 0 HB THR A 15 5.507 -0.894 -8.746 1.00 15.00 H new ATOM 0 HG1 THR A 15 5.502 0.800 -10.408 1.00 15.00 H new ATOM 0 HG21 THR A 15 5.402 -1.351 -11.174 1.00 15.00 H new ATOM 0 HG22 THR A 15 4.500 -2.544 -10.209 1.00 15.00 H new ATOM 0 HG23 THR A 15 3.626 -1.269 -11.091 1.00 15.00 H new ATOM 227 N GLU A 16 3.586 -2.830 -7.146 1.00 15.00 N ATOM 228 CA GLU A 16 3.277 -4.224 -6.876 1.00 15.00 C ATOM 229 C GLU A 16 1.903 -4.296 -6.241 1.00 15.00 C ATOM 230 O GLU A 16 1.137 -5.228 -6.473 1.00 15.00 O ATOM 231 CB GLU A 16 4.327 -4.849 -5.957 1.00 15.00 C ATOM 232 CG GLU A 16 5.493 -5.473 -6.706 1.00 15.00 C ATOM 233 CD GLU A 16 5.045 -6.451 -7.774 1.00 15.00 C ATOM 234 OE1 GLU A 16 4.782 -6.008 -8.913 1.00 15.00 O ATOM 235 OE2 GLU A 16 4.956 -7.659 -7.473 1.00 15.00 O ATOM 0 H GLU A 16 4.213 -2.396 -6.469 1.00 15.00 H new ATOM 0 HA GLU A 16 3.285 -4.787 -7.809 1.00 15.00 H new ATOM 0 HB2 GLU A 16 4.708 -4.084 -5.280 1.00 15.00 H new ATOM 0 HB3 GLU A 16 3.851 -5.612 -5.341 1.00 15.00 H new ATOM 0 HG2 GLU A 16 6.087 -4.684 -7.167 1.00 15.00 H new ATOM 0 HG3 GLU A 16 6.142 -5.987 -5.997 1.00 15.00 H new ATOM 242 N ILE A 17 1.596 -3.267 -5.464 1.00 15.00 N ATOM 243 CA ILE A 17 0.314 -3.149 -4.810 1.00 15.00 C ATOM 244 C ILE A 17 -0.747 -2.857 -5.858 1.00 15.00 C ATOM 245 O ILE A 17 -1.772 -3.531 -5.938 1.00 15.00 O ATOM 246 CB ILE A 17 0.362 -2.010 -3.770 1.00 15.00 C ATOM 247 CG1 ILE A 17 1.061 -2.464 -2.479 1.00 15.00 C ATOM 248 CG2 ILE A 17 -1.034 -1.481 -3.468 1.00 15.00 C ATOM 249 CD1 ILE A 17 1.505 -3.913 -2.483 1.00 15.00 C ATOM 0 H ILE A 17 2.233 -2.494 -5.273 1.00 15.00 H new ATOM 0 HA ILE A 17 0.072 -4.079 -4.296 1.00 15.00 H new ATOM 0 HB ILE A 17 0.946 -1.197 -4.202 1.00 15.00 H new ATOM 0 HG12 ILE A 17 1.932 -1.830 -2.310 1.00 15.00 H new ATOM 0 HG13 ILE A 17 0.384 -2.307 -1.639 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -0.968 -0.680 -2.732 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -1.483 -1.097 -4.384 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -1.651 -2.288 -3.072 1.00 15.00 H new ATOM 0 HD11 ILE A 17 1.988 -4.148 -1.535 1.00 15.00 H new ATOM 0 HD12 ILE A 17 0.638 -4.559 -2.618 1.00 15.00 H new ATOM 0 HD13 ILE A 17 2.209 -4.076 -3.299 1.00 15.00 H new ATOM 261 N LEU A 18 -0.461 -1.857 -6.677 1.00 15.00 N ATOM 262 CA LEU A 18 -1.347 -1.461 -7.757 1.00 15.00 C ATOM 263 C LEU A 18 -1.515 -2.614 -8.732 1.00 15.00 C ATOM 264 O LEU A 18 -2.631 -3.004 -9.075 1.00 15.00 O ATOM 265 CB LEU A 18 -0.745 -0.268 -8.484 1.00 15.00 C ATOM 266 CG LEU A 18 -0.428 0.939 -7.599 1.00 15.00 C ATOM 267 CD1 LEU A 18 0.244 2.035 -8.411 1.00 15.00 C ATOM 268 CD2 LEU A 18 -1.693 1.461 -6.933 1.00 15.00 C ATOM 0 H LEU A 18 0.390 -1.299 -6.611 1.00 15.00 H new ATOM 0 HA LEU A 18 -2.321 -1.192 -7.348 1.00 15.00 H new ATOM 0 HB2 LEU A 18 0.173 -0.588 -8.977 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -1.435 0.046 -9.267 1.00 15.00 H new ATOM 0 HG LEU A 18 0.262 0.621 -6.818 1.00 15.00 H new ATOM 0 HD11 LEU A 18 0.462 2.885 -7.765 1.00 15.00 H new ATOM 0 HD12 LEU A 18 1.173 1.655 -8.836 1.00 15.00 H new ATOM 0 HD13 LEU A 18 -0.420 2.351 -9.215 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -1.447 2.319 -6.308 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -2.409 1.762 -7.698 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -2.130 0.676 -6.316 1.00 15.00 H new ATOM 280 N ASN A 19 -0.384 -3.158 -9.167 1.00 15.00 N ATOM 281 CA ASN A 19 -0.373 -4.278 -10.093 1.00 15.00 C ATOM 282 C ASN A 19 -1.118 -5.456 -9.490 1.00 15.00 C ATOM 283 O ASN A 19 -2.164 -5.861 -9.991 1.00 15.00 O ATOM 284 CB ASN A 19 1.067 -4.675 -10.425 1.00 15.00 C ATOM 285 CG ASN A 19 1.143 -5.797 -11.441 1.00 15.00 C ATOM 286 OD1 ASN A 19 0.870 -7.017 -10.995 1.00 15.00 O flip ATOM 287 ND2 ASN A 19 1.449 -5.570 -12.611 1.00 15.00 N flip ATOM 0 H ASN A 19 0.543 -2.836 -8.889 1.00 15.00 H new ATOM 0 HA ASN A 19 -0.873 -3.980 -11.015 1.00 15.00 H new ATOM 0 HB2 ASN A 19 1.600 -3.805 -10.809 1.00 15.00 H new ATOM 0 HB3 ASN A 19 1.575 -4.982 -9.511 1.00 15.00 H new ATOM 0 HD21 ASN A 19 1.651 -4.616 -12.909 1.00 15.00 H new ATOM 0 HD22 ASN A 19 1.501 -6.336 -13.282 1.00 15.00 H new ATOM 294 N GLU A 20 -0.583 -5.989 -8.396 1.00 15.00 N ATOM 295 CA GLU A 20 -1.216 -7.109 -7.717 1.00 15.00 C ATOM 296 C GLU A 20 -2.673 -6.789 -7.416 1.00 15.00 C ATOM 297 O GLU A 20 -3.509 -7.689 -7.328 1.00 15.00 O ATOM 298 CB GLU A 20 -0.478 -7.450 -6.421 1.00 15.00 C ATOM 299 CG GLU A 20 0.926 -7.992 -6.641 1.00 15.00 C ATOM 300 CD GLU A 20 1.665 -8.248 -5.341 1.00 15.00 C ATOM 301 OE1 GLU A 20 1.055 -8.069 -4.266 1.00 15.00 O ATOM 302 OE2 GLU A 20 2.852 -8.628 -5.400 1.00 15.00 O ATOM 0 H GLU A 20 0.282 -5.664 -7.964 1.00 15.00 H new ATOM 0 HA GLU A 20 -1.170 -7.975 -8.378 1.00 15.00 H new ATOM 0 HB2 GLU A 20 -0.420 -6.556 -5.801 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -1.059 -8.186 -5.865 1.00 15.00 H new ATOM 0 HG2 GLU A 20 0.868 -8.920 -7.210 1.00 15.00 H new ATOM 0 HG3 GLU A 20 1.494 -7.284 -7.244 1.00 15.00 H new ATOM 309 N TYR A 21 -2.981 -5.500 -7.264 1.00 15.00 N ATOM 310 CA TYR A 21 -4.351 -5.090 -6.980 1.00 15.00 C ATOM 311 C TYR A 21 -5.213 -5.154 -8.237 1.00 15.00 C ATOM 312 O TYR A 21 -6.207 -5.875 -8.282 1.00 15.00 O ATOM 313 CB TYR A 21 -4.398 -3.673 -6.402 1.00 15.00 C ATOM 314 CG TYR A 21 -5.805 -3.135 -6.260 1.00 15.00 C ATOM 315 CD1 TYR A 21 -6.789 -3.882 -5.625 1.00 15.00 C ATOM 316 CD2 TYR A 21 -6.154 -1.890 -6.770 1.00 15.00 C ATOM 317 CE1 TYR A 21 -8.078 -3.405 -5.499 1.00 15.00 C ATOM 318 CE2 TYR A 21 -7.444 -1.405 -6.648 1.00 15.00 C ATOM 319 CZ TYR A 21 -8.401 -2.167 -6.012 1.00 15.00 C ATOM 320 OH TYR A 21 -9.686 -1.689 -5.890 1.00 15.00 O ATOM 0 H TYR A 21 -2.310 -4.735 -7.332 1.00 15.00 H new ATOM 0 HA TYR A 21 -4.748 -5.785 -6.240 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -3.914 -3.669 -5.425 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -3.824 -3.006 -7.045 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -6.541 -4.853 -5.223 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -5.406 -1.292 -7.269 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -8.830 -3.999 -5.001 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -7.700 -0.435 -7.049 1.00 15.00 H new ATOM 0 HH TYR A 21 -9.746 -0.802 -6.303 1.00 15.00 H new ATOM 330 N PHE A 22 -4.830 -4.385 -9.251 1.00 15.00 N ATOM 331 CA PHE A 22 -5.573 -4.339 -10.503 1.00 15.00 C ATOM 332 C PHE A 22 -5.598 -5.705 -11.188 1.00 15.00 C ATOM 333 O PHE A 22 -6.656 -6.185 -11.588 1.00 15.00 O ATOM 334 CB PHE A 22 -4.970 -3.288 -11.439 1.00 15.00 C ATOM 335 CG PHE A 22 -5.271 -3.543 -12.885 1.00 15.00 C ATOM 336 CD1 PHE A 22 -6.439 -3.068 -13.457 1.00 15.00 C ATOM 337 CD2 PHE A 22 -4.395 -4.279 -13.664 1.00 15.00 C ATOM 338 CE1 PHE A 22 -6.728 -3.318 -14.784 1.00 15.00 C ATOM 339 CE2 PHE A 22 -4.681 -4.536 -14.991 1.00 15.00 C ATOM 340 CZ PHE A 22 -5.848 -4.053 -15.552 1.00 15.00 C ATOM 0 H PHE A 22 -4.006 -3.784 -9.229 1.00 15.00 H new ATOM 0 HA PHE A 22 -6.601 -4.062 -10.271 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -5.350 -2.304 -11.163 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -3.889 -3.263 -11.298 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -7.132 -2.495 -12.858 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -3.480 -4.656 -13.231 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -7.641 -2.939 -15.220 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -3.993 -5.114 -15.590 1.00 15.00 H new ATOM 0 HZ PHE A 22 -6.071 -4.250 -16.590 1.00 15.00 H new ATOM 350 N TYR A 23 -4.428 -6.322 -11.325 1.00 15.00 N ATOM 351 CA TYR A 23 -4.319 -7.624 -11.965 1.00 15.00 C ATOM 352 C TYR A 23 -5.363 -8.587 -11.398 1.00 15.00 C ATOM 353 O TYR A 23 -6.381 -8.849 -12.025 1.00 15.00 O ATOM 354 CB TYR A 23 -2.921 -8.204 -11.732 1.00 15.00 C ATOM 355 CG TYR A 23 -1.958 -7.992 -12.880 1.00 15.00 C ATOM 356 CD1 TYR A 23 -1.420 -6.737 -13.139 1.00 15.00 C ATOM 357 CD2 TYR A 23 -1.578 -9.049 -13.696 1.00 15.00 C ATOM 358 CE1 TYR A 23 -0.531 -6.544 -14.180 1.00 15.00 C ATOM 359 CE2 TYR A 23 -0.689 -8.864 -14.738 1.00 15.00 C ATOM 360 CZ TYR A 23 -0.168 -7.609 -14.976 1.00 15.00 C ATOM 361 OH TYR A 23 0.718 -7.422 -16.011 1.00 15.00 O ATOM 0 H TYR A 23 -3.541 -5.938 -10.999 1.00 15.00 H new ATOM 0 HA TYR A 23 -4.491 -7.498 -13.034 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.500 -7.755 -10.833 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.011 -9.274 -11.542 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -1.701 -5.900 -12.517 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -1.984 -10.033 -13.513 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -0.122 -5.562 -14.369 1.00 15.00 H new ATOM 0 HE2 TYR A 23 -0.404 -9.698 -15.363 1.00 15.00 H new ATOM 0 HH TYR A 23 0.868 -8.274 -16.472 1.00 15.00 H new ATOM 371 N SER A 24 -5.103 -9.084 -10.191 1.00 15.00 N ATOM 372 CA SER A 24 -6.007 -9.995 -9.492 1.00 15.00 C ATOM 373 C SER A 24 -7.454 -9.607 -9.721 1.00 15.00 C ATOM 374 O SER A 24 -8.347 -10.450 -9.800 1.00 15.00 O ATOM 375 CB SER A 24 -5.700 -9.997 -7.993 1.00 15.00 C ATOM 376 OG SER A 24 -6.387 -11.046 -7.332 1.00 15.00 O ATOM 0 H SER A 24 -4.255 -8.865 -9.668 1.00 15.00 H new ATOM 0 HA SER A 24 -5.852 -10.997 -9.892 1.00 15.00 H new ATOM 0 HB2 SER A 24 -4.627 -10.107 -7.839 1.00 15.00 H new ATOM 0 HB3 SER A 24 -5.988 -9.040 -7.559 1.00 15.00 H new ATOM 0 HG SER A 24 -6.173 -11.026 -6.376 1.00 15.00 H new ATOM 382 N HIS A 25 -7.659 -8.306 -9.768 1.00 15.00 N ATOM 383 CA HIS A 25 -8.971 -7.725 -9.923 1.00 15.00 C ATOM 384 C HIS A 25 -9.199 -7.155 -11.321 1.00 15.00 C ATOM 385 O HIS A 25 -9.965 -6.207 -11.493 1.00 15.00 O ATOM 386 CB HIS A 25 -9.100 -6.624 -8.892 1.00 15.00 C ATOM 387 CG HIS A 25 -9.295 -7.137 -7.503 1.00 15.00 C ATOM 388 ND1 HIS A 25 -10.365 -7.922 -7.134 1.00 15.00 N ATOM 389 CD2 HIS A 25 -8.535 -6.994 -6.393 1.00 15.00 C ATOM 390 CE1 HIS A 25 -10.254 -8.240 -5.859 1.00 15.00 C ATOM 391 NE2 HIS A 25 -9.152 -7.688 -5.385 1.00 15.00 N ATOM 0 H HIS A 25 -6.909 -7.618 -9.699 1.00 15.00 H new ATOM 0 HA HIS A 25 -9.722 -8.502 -9.781 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -8.205 -6.002 -8.920 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -9.941 -5.984 -9.157 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -7.613 -6.437 -6.316 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -10.947 -8.849 -5.297 1.00 15.00 H new ATOM 0 HE2 HIS A 25 -8.815 -7.765 -4.425 1.00 15.00 H new ATOM 400 N LEU A 26 -8.534 -7.729 -12.311 1.00 15.00 N ATOM 401 CA LEU A 26 -8.672 -7.265 -13.686 1.00 15.00 C ATOM 402 C LEU A 26 -10.051 -7.595 -14.248 1.00 15.00 C ATOM 403 O LEU A 26 -10.502 -6.975 -15.211 1.00 15.00 O ATOM 404 CB LEU A 26 -7.571 -7.868 -14.560 1.00 15.00 C ATOM 405 CG LEU A 26 -7.797 -9.309 -15.023 1.00 15.00 C ATOM 406 CD1 LEU A 26 -7.046 -9.559 -16.313 1.00 15.00 C ATOM 407 CD2 LEU A 26 -7.341 -10.290 -13.959 1.00 15.00 C ATOM 0 H LEU A 26 -7.895 -8.515 -12.191 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.567 -6.180 -13.690 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -7.449 -7.239 -15.442 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -6.632 -7.828 -14.007 1.00 15.00 H new ATOM 0 HG LEU A 26 -8.863 -9.456 -15.194 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -7.211 -10.587 -16.637 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -7.405 -8.874 -17.081 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -5.980 -9.397 -16.151 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -7.510 -11.309 -14.307 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -6.279 -10.145 -13.762 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -7.906 -10.121 -13.042 1.00 15.00 H new ATOM 419 N SER A 27 -10.721 -8.568 -13.639 1.00 15.00 N ATOM 420 CA SER A 27 -12.052 -8.966 -14.080 1.00 15.00 C ATOM 421 C SER A 27 -13.045 -7.821 -13.896 1.00 15.00 C ATOM 422 O SER A 27 -14.058 -7.746 -14.592 1.00 15.00 O ATOM 423 CB SER A 27 -12.522 -10.199 -13.304 1.00 15.00 C ATOM 424 OG SER A 27 -13.174 -11.122 -14.160 1.00 15.00 O ATOM 0 H SER A 27 -10.365 -9.094 -12.841 1.00 15.00 H new ATOM 0 HA SER A 27 -12.002 -9.214 -15.140 1.00 15.00 H new ATOM 0 HB2 SER A 27 -11.668 -10.680 -12.828 1.00 15.00 H new ATOM 0 HB3 SER A 27 -13.201 -9.894 -12.508 1.00 15.00 H new ATOM 0 HG SER A 27 -13.463 -11.901 -13.641 1.00 15.00 H new ATOM 430 N ASN A 28 -12.745 -6.930 -12.954 1.00 15.00 N ATOM 431 CA ASN A 28 -13.607 -5.787 -12.675 1.00 15.00 C ATOM 432 C ASN A 28 -12.908 -4.797 -11.744 1.00 15.00 C ATOM 433 O ASN A 28 -13.340 -4.583 -10.611 1.00 15.00 O ATOM 434 CB ASN A 28 -14.924 -6.253 -12.051 1.00 15.00 C ATOM 435 CG ASN A 28 -16.085 -5.344 -12.401 1.00 15.00 C ATOM 436 OD1 ASN A 28 -15.940 -4.407 -13.187 1.00 15.00 O ATOM 437 ND2 ASN A 28 -17.247 -5.614 -11.818 1.00 15.00 N ATOM 0 H ASN A 28 -11.910 -6.979 -12.371 1.00 15.00 H new ATOM 0 HA ASN A 28 -13.821 -5.284 -13.618 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -15.145 -7.265 -12.389 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -14.814 -6.296 -10.967 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -18.063 -5.035 -12.015 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -17.323 -6.400 -11.173 1.00 15.00 H new ATOM 444 N PRO A 29 -11.808 -4.181 -12.211 1.00 15.00 N ATOM 445 CA PRO A 29 -11.047 -3.218 -11.418 1.00 15.00 C ATOM 446 C PRO A 29 -11.706 -1.836 -11.384 1.00 15.00 C ATOM 447 O PRO A 29 -12.517 -1.556 -10.502 1.00 15.00 O ATOM 448 CB PRO A 29 -9.691 -3.176 -12.126 1.00 15.00 C ATOM 449 CG PRO A 29 -9.976 -3.536 -13.547 1.00 15.00 C ATOM 450 CD PRO A 29 -11.224 -4.384 -13.550 1.00 15.00 C ATOM 0 HA PRO A 29 -10.978 -3.507 -10.369 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -9.240 -2.186 -12.054 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -8.990 -3.879 -11.675 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -10.119 -2.639 -14.150 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -9.139 -4.082 -13.981 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -11.913 -4.074 -14.335 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -10.991 -5.434 -13.727 1.00 15.00 H new ATOM 458 N TYR A 30 -11.358 -0.976 -12.343 1.00 15.00 N ATOM 459 CA TYR A 30 -11.919 0.369 -12.415 1.00 15.00 C ATOM 460 C TYR A 30 -11.985 1.025 -11.035 1.00 15.00 C ATOM 461 O TYR A 30 -13.039 1.505 -10.617 1.00 15.00 O ATOM 462 CB TYR A 30 -13.314 0.317 -13.039 1.00 15.00 C ATOM 463 CG TYR A 30 -13.305 0.413 -14.548 1.00 15.00 C ATOM 464 CD1 TYR A 30 -12.386 -0.304 -15.302 1.00 15.00 C ATOM 465 CD2 TYR A 30 -14.217 1.220 -15.217 1.00 15.00 C ATOM 466 CE1 TYR A 30 -12.374 -0.220 -16.681 1.00 15.00 C ATOM 467 CE2 TYR A 30 -14.212 1.309 -16.597 1.00 15.00 C ATOM 468 CZ TYR A 30 -13.288 0.587 -17.323 1.00 15.00 C ATOM 469 OH TYR A 30 -13.281 0.672 -18.696 1.00 15.00 O ATOM 0 H TYR A 30 -10.688 -1.191 -13.081 1.00 15.00 H new ATOM 0 HA TYR A 30 -11.263 0.975 -13.040 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -13.800 -0.613 -12.745 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -13.915 1.132 -12.635 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -11.669 -0.938 -14.802 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -14.941 1.787 -14.650 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -11.652 -0.784 -17.253 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -14.927 1.940 -17.103 1.00 15.00 H new ATOM 0 HH TYR A 30 -13.989 1.282 -18.990 1.00 15.00 H new ATOM 479 N PRO A 31 -10.853 1.059 -10.305 1.00 15.00 N ATOM 480 CA PRO A 31 -10.796 1.664 -8.971 1.00 15.00 C ATOM 481 C PRO A 31 -11.393 3.067 -8.950 1.00 15.00 C ATOM 482 O PRO A 31 -10.781 4.018 -9.438 1.00 15.00 O ATOM 483 CB PRO A 31 -9.300 1.719 -8.668 1.00 15.00 C ATOM 484 CG PRO A 31 -8.714 0.610 -9.469 1.00 15.00 C ATOM 485 CD PRO A 31 -9.545 0.515 -10.720 1.00 15.00 C ATOM 0 HA PRO A 31 -11.371 1.095 -8.240 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -8.873 2.681 -8.951 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -9.106 1.585 -7.604 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -7.670 0.812 -9.709 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -8.738 -0.327 -8.913 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -9.110 1.093 -11.536 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -9.630 -0.514 -11.068 1.00 15.00 H new ATOM 493 N SER A 32 -12.589 3.191 -8.385 1.00 15.00 N ATOM 494 CA SER A 32 -13.265 4.483 -8.305 1.00 15.00 C ATOM 495 C SER A 32 -12.344 5.542 -7.708 1.00 15.00 C ATOM 496 O SER A 32 -11.258 5.231 -7.221 1.00 15.00 O ATOM 497 CB SER A 32 -14.538 4.365 -7.465 1.00 15.00 C ATOM 498 OG SER A 32 -15.179 3.120 -7.679 1.00 15.00 O ATOM 0 H SER A 32 -13.110 2.415 -7.976 1.00 15.00 H new ATOM 0 HA SER A 32 -13.533 4.788 -9.316 1.00 15.00 H new ATOM 0 HB2 SER A 32 -14.291 4.473 -6.409 1.00 15.00 H new ATOM 0 HB3 SER A 32 -15.220 5.177 -7.718 1.00 15.00 H new ATOM 0 HG SER A 32 -15.989 3.070 -7.129 1.00 15.00 H new ATOM 504 N GLU A 33 -12.784 6.795 -7.751 1.00 15.00 N ATOM 505 CA GLU A 33 -11.997 7.902 -7.215 1.00 15.00 C ATOM 506 C GLU A 33 -11.555 7.612 -5.784 1.00 15.00 C ATOM 507 O GLU A 33 -10.487 8.048 -5.354 1.00 15.00 O ATOM 508 CB GLU A 33 -12.806 9.200 -7.260 1.00 15.00 C ATOM 509 CG GLU A 33 -12.783 9.885 -8.616 1.00 15.00 C ATOM 510 CD GLU A 33 -13.504 11.218 -8.609 1.00 15.00 C ATOM 511 OE1 GLU A 33 -13.228 12.038 -7.707 1.00 15.00 O ATOM 512 OE2 GLU A 33 -14.345 11.443 -9.505 1.00 15.00 O ATOM 0 H GLU A 33 -13.681 7.070 -8.151 1.00 15.00 H new ATOM 0 HA GLU A 33 -11.107 8.016 -7.834 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -13.839 8.984 -6.989 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -12.417 9.887 -6.509 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -11.749 10.037 -8.924 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -13.243 9.231 -9.357 1.00 15.00 H new ATOM 519 N GLU A 34 -12.382 6.872 -5.053 1.00 15.00 N ATOM 520 CA GLU A 34 -12.077 6.521 -3.670 1.00 15.00 C ATOM 521 C GLU A 34 -10.941 5.506 -3.599 1.00 15.00 C ATOM 522 O GLU A 34 -9.939 5.726 -2.919 1.00 15.00 O ATOM 523 CB GLU A 34 -13.321 5.957 -2.979 1.00 15.00 C ATOM 524 CG GLU A 34 -13.407 6.305 -1.502 1.00 15.00 C ATOM 525 CD GLU A 34 -14.787 6.060 -0.924 1.00 15.00 C ATOM 526 OE1 GLU A 34 -15.782 6.287 -1.644 1.00 15.00 O ATOM 527 OE2 GLU A 34 -14.873 5.641 0.249 1.00 15.00 O ATOM 0 H GLU A 34 -13.269 6.503 -5.395 1.00 15.00 H new ATOM 0 HA GLU A 34 -11.760 7.428 -3.156 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -14.210 6.334 -3.485 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -13.327 4.873 -3.089 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -12.676 5.714 -0.950 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -13.140 7.353 -1.363 1.00 15.00 H new ATOM 534 N ALA A 35 -11.106 4.390 -4.305 1.00 15.00 N ATOM 535 CA ALA A 35 -10.098 3.337 -4.321 1.00 15.00 C ATOM 536 C ALA A 35 -8.760 3.861 -4.829 1.00 15.00 C ATOM 537 O ALA A 35 -7.715 3.594 -4.239 1.00 15.00 O ATOM 538 CB ALA A 35 -10.569 2.170 -5.175 1.00 15.00 C ATOM 0 H ALA A 35 -11.930 4.193 -4.874 1.00 15.00 H new ATOM 0 HA ALA A 35 -9.955 2.991 -3.297 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -9.807 1.391 -5.178 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -11.496 1.769 -4.764 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -10.742 2.512 -6.195 1.00 15.00 H new ATOM 544 N LYS A 36 -8.800 4.613 -5.924 1.00 15.00 N ATOM 545 CA LYS A 36 -7.591 5.178 -6.504 1.00 15.00 C ATOM 546 C LYS A 36 -6.881 6.062 -5.484 1.00 15.00 C ATOM 547 O LYS A 36 -5.714 5.838 -5.158 1.00 15.00 O ATOM 548 CB LYS A 36 -7.943 5.973 -7.768 1.00 15.00 C ATOM 549 CG LYS A 36 -6.878 6.967 -8.198 1.00 15.00 C ATOM 550 CD LYS A 36 -7.276 8.388 -7.843 1.00 15.00 C ATOM 551 CE LYS A 36 -8.316 8.933 -8.807 1.00 15.00 C ATOM 552 NZ LYS A 36 -9.039 10.105 -8.241 1.00 15.00 N ATOM 0 H LYS A 36 -9.657 4.844 -6.426 1.00 15.00 H new ATOM 0 HA LYS A 36 -6.914 4.370 -6.781 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -8.122 5.274 -8.585 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -8.876 6.509 -7.598 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -5.932 6.721 -7.716 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -6.718 6.890 -9.273 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -7.671 8.413 -6.828 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -6.394 9.028 -7.858 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -7.831 9.222 -9.739 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -9.032 8.148 -9.050 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -9.641 10.530 -8.975 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -9.631 9.796 -7.444 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -8.351 10.810 -7.907 1.00 15.00 H new ATOM 566 N GLU A 37 -7.597 7.054 -4.969 1.00 15.00 N ATOM 567 CA GLU A 37 -7.040 7.957 -3.971 1.00 15.00 C ATOM 568 C GLU A 37 -6.534 7.163 -2.770 1.00 15.00 C ATOM 569 O GLU A 37 -5.474 7.457 -2.217 1.00 15.00 O ATOM 570 CB GLU A 37 -8.096 8.968 -3.521 1.00 15.00 C ATOM 571 CG GLU A 37 -7.939 10.337 -4.163 1.00 15.00 C ATOM 572 CD GLU A 37 -9.210 11.161 -4.092 1.00 15.00 C ATOM 573 OE1 GLU A 37 -9.535 11.658 -2.992 1.00 15.00 O ATOM 574 OE2 GLU A 37 -9.880 11.311 -5.135 1.00 15.00 O ATOM 0 H GLU A 37 -8.564 7.253 -5.226 1.00 15.00 H new ATOM 0 HA GLU A 37 -6.205 8.497 -4.417 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -9.086 8.577 -3.757 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -8.046 9.076 -2.438 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -7.132 10.877 -3.668 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -7.647 10.214 -5.206 1.00 15.00 H new ATOM 581 N GLU A 38 -7.300 6.149 -2.379 1.00 15.00 N ATOM 582 CA GLU A 38 -6.935 5.301 -1.252 1.00 15.00 C ATOM 583 C GLU A 38 -5.554 4.693 -1.461 1.00 15.00 C ATOM 584 O GLU A 38 -4.631 4.951 -0.690 1.00 15.00 O ATOM 585 CB GLU A 38 -7.969 4.193 -1.067 1.00 15.00 C ATOM 586 CG GLU A 38 -9.156 4.604 -0.212 1.00 15.00 C ATOM 587 CD GLU A 38 -9.118 3.988 1.173 1.00 15.00 C ATOM 588 OE1 GLU A 38 -8.087 4.141 1.863 1.00 15.00 O ATOM 589 OE2 GLU A 38 -10.119 3.354 1.569 1.00 15.00 O ATOM 0 H GLU A 38 -8.180 5.895 -2.828 1.00 15.00 H new ATOM 0 HA GLU A 38 -6.911 5.918 -0.354 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -8.329 3.877 -2.046 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -7.486 3.329 -0.611 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -9.176 5.690 -0.122 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -10.079 4.309 -0.712 1.00 15.00 H new ATOM 596 N LEU A 39 -5.415 3.891 -2.515 1.00 15.00 N ATOM 597 CA LEU A 39 -4.138 3.261 -2.825 1.00 15.00 C ATOM 598 C LEU A 39 -3.050 4.314 -2.934 1.00 15.00 C ATOM 599 O LEU A 39 -1.941 4.140 -2.429 1.00 15.00 O ATOM 600 CB LEU A 39 -4.226 2.489 -4.139 1.00 15.00 C ATOM 601 CG LEU A 39 -5.361 1.470 -4.220 1.00 15.00 C ATOM 602 CD1 LEU A 39 -5.451 0.883 -5.619 1.00 15.00 C ATOM 603 CD2 LEU A 39 -5.160 0.369 -3.189 1.00 15.00 C ATOM 0 H LEU A 39 -6.168 3.664 -3.164 1.00 15.00 H new ATOM 0 HA LEU A 39 -3.895 2.567 -2.020 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -4.341 3.203 -4.954 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -3.281 1.970 -4.301 1.00 15.00 H new ATOM 0 HG LEU A 39 -6.300 1.979 -4.001 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -6.265 0.159 -5.658 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -5.640 1.681 -6.337 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -4.512 0.387 -5.867 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -5.977 -0.349 -3.260 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -4.214 -0.138 -3.378 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -5.145 0.804 -2.190 1.00 15.00 H new ATOM 615 N ALA A 40 -3.382 5.412 -3.598 1.00 15.00 N ATOM 616 CA ALA A 40 -2.443 6.502 -3.780 1.00 15.00 C ATOM 617 C ALA A 40 -1.944 7.019 -2.435 1.00 15.00 C ATOM 618 O ALA A 40 -0.741 7.041 -2.173 1.00 15.00 O ATOM 619 CB ALA A 40 -3.090 7.627 -4.569 1.00 15.00 C ATOM 0 H ALA A 40 -4.298 5.569 -4.019 1.00 15.00 H new ATOM 0 HA ALA A 40 -1.587 6.126 -4.340 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -2.374 8.439 -4.699 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -3.398 7.256 -5.546 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -3.962 7.995 -4.029 1.00 15.00 H new ATOM 625 N LYS A 41 -2.879 7.438 -1.586 1.00 15.00 N ATOM 626 CA LYS A 41 -2.539 7.957 -0.267 1.00 15.00 C ATOM 627 C LYS A 41 -2.163 6.837 0.702 1.00 15.00 C ATOM 628 O LYS A 41 -1.708 7.102 1.814 1.00 15.00 O ATOM 629 CB LYS A 41 -3.708 8.768 0.301 1.00 15.00 C ATOM 630 CG LYS A 41 -4.229 9.847 -0.639 1.00 15.00 C ATOM 631 CD LYS A 41 -3.098 10.614 -1.309 1.00 15.00 C ATOM 632 CE LYS A 41 -2.140 11.201 -0.287 1.00 15.00 C ATOM 633 NZ LYS A 41 -1.434 12.403 -0.812 1.00 15.00 N ATOM 0 H LYS A 41 -3.878 7.428 -1.790 1.00 15.00 H new ATOM 0 HA LYS A 41 -1.670 8.605 -0.383 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -4.524 8.088 0.544 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -3.393 9.235 1.234 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -4.859 9.390 -1.402 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -4.857 10.541 -0.081 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -2.553 9.949 -1.979 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -3.513 11.414 -1.922 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -2.691 11.469 0.615 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -1.408 10.446 -0.001 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -0.790 12.773 -0.084 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -0.888 12.143 -1.658 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -2.131 13.134 -1.061 1.00 15.00 H new ATOM 647 N LYS A 42 -2.347 5.587 0.280 1.00 15.00 N ATOM 648 CA LYS A 42 -2.017 4.449 1.121 1.00 15.00 C ATOM 649 C LYS A 42 -0.506 4.238 1.135 1.00 15.00 C ATOM 650 O LYS A 42 0.068 3.831 2.146 1.00 15.00 O ATOM 651 CB LYS A 42 -2.770 3.210 0.616 1.00 15.00 C ATOM 652 CG LYS A 42 -1.976 1.918 0.668 1.00 15.00 C ATOM 653 CD LYS A 42 -1.024 1.826 -0.507 1.00 15.00 C ATOM 654 CE LYS A 42 0.378 1.465 -0.053 1.00 15.00 C ATOM 655 NZ LYS A 42 0.451 0.073 0.472 1.00 15.00 N ATOM 0 H LYS A 42 -2.722 5.342 -0.637 1.00 15.00 H new ATOM 0 HA LYS A 42 -2.329 4.634 2.149 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -3.677 3.087 1.208 1.00 15.00 H new ATOM 0 HB3 LYS A 42 -3.083 3.387 -0.413 1.00 15.00 H new ATOM 0 HG2 LYS A 42 -1.415 1.867 1.601 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -2.657 1.067 0.658 1.00 15.00 H new ATOM 0 HD2 LYS A 42 -1.384 1.077 -1.212 1.00 15.00 H new ATOM 0 HD3 LYS A 42 -1.003 2.778 -1.037 1.00 15.00 H new ATOM 0 HE2 LYS A 42 1.070 1.575 -0.888 1.00 15.00 H new ATOM 0 HE3 LYS A 42 0.700 2.162 0.721 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 1.425 -0.134 0.772 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 -0.190 -0.025 1.285 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 0.169 -0.595 -0.274 1.00 15.00 H new ATOM 669 N CYS A 43 0.131 4.543 0.010 1.00 15.00 N ATOM 670 CA CYS A 43 1.578 4.418 -0.117 1.00 15.00 C ATOM 671 C CYS A 43 2.257 5.741 0.215 1.00 15.00 C ATOM 672 O CYS A 43 3.466 5.792 0.437 1.00 15.00 O ATOM 673 CB CYS A 43 1.954 4.001 -1.540 1.00 15.00 C ATOM 674 SG CYS A 43 3.236 2.729 -1.626 1.00 15.00 S ATOM 0 H CYS A 43 -0.336 4.881 -0.832 1.00 15.00 H new ATOM 0 HA CYS A 43 1.915 3.654 0.584 1.00 15.00 H new ATOM 0 HB2 CYS A 43 1.061 3.636 -2.047 1.00 15.00 H new ATOM 0 HB3 CYS A 43 2.294 4.881 -2.087 1.00 15.00 H new ATOM 0 HG CYS A 43 2.794 1.713 -2.306 1.00 15.00 H new ATOM 680 N GLY A 44 1.473 6.815 0.224 1.00 15.00 N ATOM 681 CA GLY A 44 2.019 8.125 0.500 1.00 15.00 C ATOM 682 C GLY A 44 2.654 8.726 -0.733 1.00 15.00 C ATOM 683 O GLY A 44 3.574 9.537 -0.637 1.00 15.00 O ATOM 0 H GLY A 44 0.469 6.798 0.045 1.00 15.00 H new ATOM 0 HA2 GLY A 44 1.228 8.782 0.861 1.00 15.00 H new ATOM 0 HA3 GLY A 44 2.761 8.052 1.295 1.00 15.00 H new ATOM 687 N ILE A 45 2.166 8.312 -1.902 1.00 15.00 N ATOM 688 CA ILE A 45 2.699 8.803 -3.166 1.00 15.00 C ATOM 689 C ILE A 45 1.901 9.996 -3.691 1.00 15.00 C ATOM 690 O ILE A 45 1.908 11.075 -3.098 1.00 15.00 O ATOM 691 CB ILE A 45 2.755 7.667 -4.220 1.00 15.00 C ATOM 692 CG1 ILE A 45 1.475 6.827 -4.186 1.00 15.00 C ATOM 693 CG2 ILE A 45 3.971 6.788 -3.979 1.00 15.00 C ATOM 694 CD1 ILE A 45 1.219 6.067 -5.470 1.00 15.00 C ATOM 0 H ILE A 45 1.405 7.640 -1.997 1.00 15.00 H new ATOM 0 HA ILE A 45 3.716 9.148 -2.980 1.00 15.00 H new ATOM 0 HB ILE A 45 2.837 8.120 -5.208 1.00 15.00 H new ATOM 0 HG12 ILE A 45 1.536 6.119 -3.360 1.00 15.00 H new ATOM 0 HG13 ILE A 45 0.626 7.480 -3.984 1.00 15.00 H new ATOM 0 HG21 ILE A 45 4.000 5.994 -4.725 1.00 15.00 H new ATOM 0 HG22 ILE A 45 4.876 7.390 -4.055 1.00 15.00 H new ATOM 0 HG23 ILE A 45 3.911 6.348 -2.983 1.00 15.00 H new ATOM 0 HD11 ILE A 45 0.297 5.494 -5.376 1.00 15.00 H new ATOM 0 HD12 ILE A 45 1.126 6.771 -6.297 1.00 15.00 H new ATOM 0 HD13 ILE A 45 2.050 5.388 -5.663 1.00 15.00 H new ATOM 706 N THR A 46 1.223 9.785 -4.794 1.00 15.00 N ATOM 707 CA THR A 46 0.407 10.791 -5.437 1.00 15.00 C ATOM 708 C THR A 46 -0.503 10.091 -6.403 1.00 15.00 C ATOM 709 O THR A 46 -0.081 9.200 -7.140 1.00 15.00 O ATOM 710 CB THR A 46 1.249 11.826 -6.173 1.00 15.00 C ATOM 711 OG1 THR A 46 2.154 11.199 -7.064 1.00 15.00 O ATOM 712 CG2 THR A 46 2.050 12.719 -5.251 1.00 15.00 C ATOM 0 H THR A 46 1.222 8.889 -5.282 1.00 15.00 H new ATOM 0 HA THR A 46 -0.161 11.329 -4.678 1.00 15.00 H new ATOM 0 HB THR A 46 0.532 12.445 -6.712 1.00 15.00 H new ATOM 0 HG1 THR A 46 2.683 11.882 -7.527 1.00 15.00 H new ATOM 0 HG21 THR A 46 2.625 13.431 -5.843 1.00 15.00 H new ATOM 0 HG22 THR A 46 1.373 13.260 -4.590 1.00 15.00 H new ATOM 0 HG23 THR A 46 2.730 12.110 -4.655 1.00 15.00 H new ATOM 720 N VAL A 47 -1.756 10.455 -6.369 1.00 15.00 N ATOM 721 CA VAL A 47 -2.728 9.835 -7.197 1.00 15.00 C ATOM 722 C VAL A 47 -2.310 9.732 -8.636 1.00 15.00 C ATOM 723 O VAL A 47 -2.595 8.737 -9.277 1.00 15.00 O ATOM 724 CB VAL A 47 -4.056 10.553 -7.050 1.00 15.00 C ATOM 725 CG1 VAL A 47 -4.753 10.761 -8.376 1.00 15.00 C ATOM 726 CG2 VAL A 47 -4.861 9.730 -6.110 1.00 15.00 C ATOM 0 H VAL A 47 -2.122 11.190 -5.764 1.00 15.00 H new ATOM 0 HA VAL A 47 -2.835 8.805 -6.857 1.00 15.00 H new ATOM 0 HB VAL A 47 -3.912 11.562 -6.663 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -5.698 11.279 -8.213 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -4.119 11.360 -9.030 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -4.945 9.794 -8.842 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -5.835 10.196 -5.961 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -4.996 8.731 -6.525 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -4.343 9.659 -5.154 1.00 15.00 H new ATOM 736 N SER A 48 -1.627 10.723 -9.155 1.00 15.00 N ATOM 737 CA SER A 48 -1.208 10.629 -10.542 1.00 15.00 C ATOM 738 C SER A 48 -0.384 9.365 -10.730 1.00 15.00 C ATOM 739 O SER A 48 -0.422 8.743 -11.790 1.00 15.00 O ATOM 740 CB SER A 48 -0.431 11.871 -10.981 1.00 15.00 C ATOM 741 OG SER A 48 -1.106 12.554 -12.025 1.00 15.00 O ATOM 0 H SER A 48 -1.355 11.575 -8.665 1.00 15.00 H new ATOM 0 HA SER A 48 -2.094 10.576 -11.175 1.00 15.00 H new ATOM 0 HB2 SER A 48 -0.299 12.540 -10.131 1.00 15.00 H new ATOM 0 HB3 SER A 48 0.565 11.581 -11.316 1.00 15.00 H new ATOM 0 HG SER A 48 -0.589 13.345 -12.286 1.00 15.00 H new ATOM 747 N GLN A 49 0.306 8.944 -9.669 1.00 15.00 N ATOM 748 CA GLN A 49 1.062 7.702 -9.718 1.00 15.00 C ATOM 749 C GLN A 49 0.057 6.580 -9.923 1.00 15.00 C ATOM 750 O GLN A 49 0.267 5.659 -10.710 1.00 15.00 O ATOM 751 CB GLN A 49 1.856 7.490 -8.427 1.00 15.00 C ATOM 752 CG GLN A 49 2.865 8.592 -8.149 1.00 15.00 C ATOM 753 CD GLN A 49 4.191 8.357 -8.846 1.00 15.00 C ATOM 754 OE1 GLN A 49 4.349 8.672 -10.026 1.00 15.00 O ATOM 755 NE2 GLN A 49 5.153 7.803 -8.118 1.00 15.00 N ATOM 0 H GLN A 49 0.354 9.440 -8.779 1.00 15.00 H new ATOM 0 HA GLN A 49 1.787 7.727 -10.531 1.00 15.00 H new ATOM 0 HB2 GLN A 49 1.162 7.424 -7.589 1.00 15.00 H new ATOM 0 HB3 GLN A 49 2.379 6.535 -8.484 1.00 15.00 H new ATOM 0 HG2 GLN A 49 2.453 9.548 -8.473 1.00 15.00 H new ATOM 0 HG3 GLN A 49 3.031 8.665 -7.074 1.00 15.00 H new ATOM 0 HE21 GLN A 49 4.978 7.558 -7.143 1.00 15.00 H new ATOM 0 HE22 GLN A 49 6.067 7.622 -8.533 1.00 15.00 H new ATOM 764 N VAL A 50 -1.074 6.729 -9.236 1.00 15.00 N ATOM 765 CA VAL A 50 -2.188 5.812 -9.343 1.00 15.00 C ATOM 766 C VAL A 50 -3.012 6.213 -10.564 1.00 15.00 C ATOM 767 O VAL A 50 -3.169 5.441 -11.505 1.00 15.00 O ATOM 768 CB VAL A 50 -3.066 5.870 -8.073 1.00 15.00 C ATOM 769 CG1 VAL A 50 -4.117 4.773 -8.084 1.00 15.00 C ATOM 770 CG2 VAL A 50 -2.199 5.781 -6.821 1.00 15.00 C ATOM 0 H VAL A 50 -1.236 7.498 -8.586 1.00 15.00 H new ATOM 0 HA VAL A 50 -1.819 4.792 -9.448 1.00 15.00 H new ATOM 0 HB VAL A 50 -3.587 6.828 -8.063 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -4.720 4.838 -7.178 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -4.759 4.893 -8.957 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -3.627 3.800 -8.125 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -2.833 5.823 -5.935 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -1.646 4.841 -6.827 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -1.497 6.615 -6.805 1.00 15.00 H new ATOM 780 N SER A 51 -3.503 7.457 -10.548 1.00 15.00 N ATOM 781 CA SER A 51 -4.282 8.010 -11.650 1.00 15.00 C ATOM 782 C SER A 51 -3.756 7.548 -13.010 1.00 15.00 C ATOM 783 O SER A 51 -4.523 7.118 -13.871 1.00 15.00 O ATOM 784 CB SER A 51 -4.267 9.538 -11.591 1.00 15.00 C ATOM 785 OG SER A 51 -5.559 10.070 -11.826 1.00 15.00 O ATOM 0 H SER A 51 -3.369 8.104 -9.771 1.00 15.00 H new ATOM 0 HA SER A 51 -5.303 7.644 -11.541 1.00 15.00 H new ATOM 0 HB2 SER A 51 -3.908 9.864 -10.615 1.00 15.00 H new ATOM 0 HB3 SER A 51 -3.570 9.927 -12.333 1.00 15.00 H new ATOM 0 HG SER A 51 -5.523 11.048 -11.781 1.00 15.00 H new ATOM 791 N ASN A 52 -2.445 7.658 -13.197 1.00 15.00 N ATOM 792 CA ASN A 52 -1.811 7.270 -14.459 1.00 15.00 C ATOM 793 C ASN A 52 -1.675 5.751 -14.607 1.00 15.00 C ATOM 794 O ASN A 52 -1.970 5.195 -15.665 1.00 15.00 O ATOM 795 CB ASN A 52 -0.438 7.950 -14.595 1.00 15.00 C ATOM 796 CG ASN A 52 0.723 7.053 -14.195 1.00 15.00 C ATOM 797 OD1 ASN A 52 0.929 6.893 -12.894 1.00 15.00 O flip ATOM 798 ND2 ASN A 52 1.424 6.511 -15.049 1.00 15.00 N flip ATOM 0 H ASN A 52 -1.798 8.012 -12.493 1.00 15.00 H new ATOM 0 HA ASN A 52 -2.463 7.608 -15.264 1.00 15.00 H new ATOM 0 HB2 ASN A 52 -0.300 8.271 -15.628 1.00 15.00 H new ATOM 0 HB3 ASN A 52 -0.423 8.848 -13.978 1.00 15.00 H new ATOM 0 HD21 ASN A 52 1.230 6.662 -16.039 1.00 15.00 H new ATOM 0 HD22 ASN A 52 2.199 5.911 -14.767 1.00 15.00 H new ATOM 805 N TRP A 53 -1.202 5.087 -13.554 1.00 15.00 N ATOM 806 CA TRP A 53 -1.001 3.637 -13.581 1.00 15.00 C ATOM 807 C TRP A 53 -2.199 2.903 -14.161 1.00 15.00 C ATOM 808 O TRP A 53 -2.065 2.102 -15.086 1.00 15.00 O ATOM 809 CB TRP A 53 -0.740 3.105 -12.175 1.00 15.00 C ATOM 810 CG TRP A 53 -0.256 1.688 -12.166 1.00 15.00 C ATOM 811 CD1 TRP A 53 1.036 1.258 -12.061 1.00 15.00 C ATOM 812 CD2 TRP A 53 -1.063 0.512 -12.270 1.00 15.00 C ATOM 813 NE1 TRP A 53 1.078 -0.116 -12.095 1.00 15.00 N ATOM 814 CE2 TRP A 53 -0.199 -0.596 -12.222 1.00 15.00 C ATOM 815 CE3 TRP A 53 -2.436 0.290 -12.398 1.00 15.00 C ATOM 816 CZ2 TRP A 53 -0.666 -1.907 -12.298 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.897 -1.009 -12.473 1.00 15.00 C ATOM 818 CH2 TRP A 53 -2.013 -2.093 -12.423 1.00 15.00 C ATOM 0 H TRP A 53 -0.950 5.529 -12.670 1.00 15.00 H new ATOM 0 HA TRP A 53 -0.137 3.455 -14.220 1.00 15.00 H new ATOM 0 HB2 TRP A 53 -0.001 3.739 -11.684 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -1.657 3.173 -11.590 1.00 15.00 H new ATOM 0 HD1 TRP A 53 1.898 1.902 -11.965 1.00 15.00 H new ATOM 0 HE1 TRP A 53 1.922 -0.685 -12.035 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -3.125 1.121 -12.438 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 0.013 -2.746 -12.259 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.957 -1.192 -12.572 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -2.404 -3.098 -12.485 1.00 15.00 H new ATOM 829 N PHE A 54 -3.367 3.164 -13.595 1.00 15.00 N ATOM 830 CA PHE A 54 -4.587 2.510 -14.038 1.00 15.00 C ATOM 831 C PHE A 54 -5.066 3.088 -15.362 1.00 15.00 C ATOM 832 O PHE A 54 -5.764 2.421 -16.126 1.00 15.00 O ATOM 833 CB PHE A 54 -5.672 2.622 -12.964 1.00 15.00 C ATOM 834 CG PHE A 54 -5.228 2.072 -11.639 1.00 15.00 C ATOM 835 CD1 PHE A 54 -4.292 2.752 -10.881 1.00 15.00 C ATOM 836 CD2 PHE A 54 -5.725 0.871 -11.159 1.00 15.00 C ATOM 837 CE1 PHE A 54 -3.857 2.257 -9.674 1.00 15.00 C ATOM 838 CE2 PHE A 54 -5.294 0.364 -9.947 1.00 15.00 C ATOM 839 CZ PHE A 54 -4.357 1.058 -9.202 1.00 15.00 C ATOM 0 H PHE A 54 -3.495 3.824 -12.828 1.00 15.00 H new ATOM 0 HA PHE A 54 -4.372 1.454 -14.198 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -5.953 3.668 -12.844 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.563 2.089 -13.295 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -3.896 3.689 -11.244 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -6.456 0.326 -11.737 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -3.126 2.804 -9.096 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -5.688 -0.573 -9.582 1.00 15.00 H new ATOM 0 HZ PHE A 54 -4.018 0.664 -8.255 1.00 15.00 H new ATOM 849 N GLY A 55 -4.672 4.326 -15.639 1.00 15.00 N ATOM 850 CA GLY A 55 -5.057 4.959 -16.886 1.00 15.00 C ATOM 851 C GLY A 55 -4.548 4.183 -18.086 1.00 15.00 C ATOM 852 O GLY A 55 -5.183 4.160 -19.140 1.00 15.00 O ATOM 0 H GLY A 55 -4.095 4.901 -15.025 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -6.143 5.036 -16.936 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -4.664 5.975 -16.916 1.00 15.00 H new ATOM 856 N ASN A 56 -3.399 3.535 -17.913 1.00 15.00 N ATOM 857 CA ASN A 56 -2.793 2.734 -18.968 1.00 15.00 C ATOM 858 C ASN A 56 -3.167 1.266 -18.797 1.00 15.00 C ATOM 859 O ASN A 56 -3.173 0.502 -19.759 1.00 15.00 O ATOM 860 CB ASN A 56 -1.272 2.894 -18.952 1.00 15.00 C ATOM 861 CG ASN A 56 -0.687 3.002 -20.347 1.00 15.00 C ATOM 862 OD1 ASN A 56 0.197 2.233 -20.723 1.00 15.00 O ATOM 863 ND2 ASN A 56 -1.177 3.962 -21.123 1.00 15.00 N ATOM 0 H ASN A 56 -2.866 3.551 -17.043 1.00 15.00 H new ATOM 0 HA ASN A 56 -3.171 3.084 -19.929 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -1.009 3.784 -18.381 1.00 15.00 H new ATOM 0 HB3 ASN A 56 -0.825 2.043 -18.439 1.00 15.00 H new ATOM 0 HD21 ASN A 56 -0.820 4.083 -22.071 1.00 15.00 H new ATOM 0 HD22 ASN A 56 -1.910 4.578 -20.771 1.00 15.00 H new ATOM 870 N LYS A 57 -3.492 0.879 -17.566 1.00 15.00 N ATOM 871 CA LYS A 57 -3.884 -0.488 -17.280 1.00 15.00 C ATOM 872 C LYS A 57 -5.301 -0.733 -17.768 1.00 15.00 C ATOM 873 O LYS A 57 -5.665 -1.856 -18.117 1.00 15.00 O ATOM 874 CB LYS A 57 -3.766 -0.767 -15.785 1.00 15.00 C ATOM 875 CG LYS A 57 -3.029 -2.055 -15.467 1.00 15.00 C ATOM 876 CD LYS A 57 -1.522 -1.873 -15.552 1.00 15.00 C ATOM 877 CE LYS A 57 -0.789 -3.193 -15.379 1.00 15.00 C ATOM 878 NZ LYS A 57 0.683 -3.040 -15.543 1.00 15.00 N ATOM 0 H LYS A 57 -3.490 1.497 -16.754 1.00 15.00 H new ATOM 0 HA LYS A 57 -3.216 -1.170 -17.806 1.00 15.00 H new ATOM 0 HB2 LYS A 57 -3.249 0.066 -15.308 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -4.765 -0.813 -15.352 1.00 15.00 H new ATOM 0 HG2 LYS A 57 -3.299 -2.392 -14.466 1.00 15.00 H new ATOM 0 HG3 LYS A 57 -3.342 -2.835 -16.161 1.00 15.00 H new ATOM 0 HD2 LYS A 57 -1.262 -1.435 -16.516 1.00 15.00 H new ATOM 0 HD3 LYS A 57 -1.196 -1.171 -14.784 1.00 15.00 H new ATOM 0 HE2 LYS A 57 -1.003 -3.600 -14.391 1.00 15.00 H new ATOM 0 HE3 LYS A 57 -1.162 -3.913 -16.108 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 1.144 -3.964 -15.417 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 0.890 -2.676 -16.495 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 1.044 -2.373 -14.831 1.00 15.00 H new