USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=15 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 :FLIP amide:sc= -1.03 F(o=-2.1!,f=-1) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.658 K(o=-0.66,f=-2.9!) USER MOD Single : A 21 TYR OH : rot 30: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= -0.0912 X(o=-0.091,f=-0.065) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.236 X(o=-0.24,f=-0.1) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0556 USER MOD Single : A 36 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.815) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 169:sc= -0.173 (180deg=-0.394) USER MOD Single : A 43 CYS SG : rot -41:sc= -4.93! USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.605 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.178 K(o=-0.18,f=-2.1!) USER MOD Single : A 51 SER OG : rot 180:sc= -0.94 USER MOD Single : A 52 ASN : amide:sc= -0.0111 X(o=-0.011,f=0) USER MOD Single : A 56 ASN : amide:sc= -0.366 K(o=-0.37,f=-7.4!) USER MOD Single : A 57 LYS NZ :NH3+ -116:sc= -0.227 (180deg=-1.87!) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 7.251 -1.750 -4.640 1.00 15.00 N ATOM 187 CA GLN A 13 6.193 -2.284 -3.785 1.00 15.00 C ATOM 188 C GLN A 13 4.822 -1.797 -4.234 1.00 15.00 C ATOM 189 O GLN A 13 3.955 -2.597 -4.576 1.00 15.00 O ATOM 190 CB GLN A 13 6.440 -1.910 -2.323 1.00 15.00 C ATOM 191 CG GLN A 13 7.638 -2.616 -1.704 1.00 15.00 C ATOM 192 CD GLN A 13 7.721 -4.086 -2.077 1.00 15.00 C ATOM 193 OE1 GLN A 13 8.133 -4.365 -3.311 1.00 15.00 O flip ATOM 194 NE2 GLN A 13 7.417 -4.962 -1.265 1.00 15.00 N flip ATOM 0 HA GLN A 13 6.210 -3.370 -3.874 1.00 15.00 H new ATOM 0 HB2 GLN A 13 6.589 -0.832 -2.253 1.00 15.00 H new ATOM 0 HB3 GLN A 13 5.549 -2.147 -1.741 1.00 15.00 H new ATOM 0 HG2 GLN A 13 8.552 -2.114 -2.022 1.00 15.00 H new ATOM 0 HG3 GLN A 13 7.585 -2.525 -0.619 1.00 15.00 H new ATOM 0 HE21 GLN A 13 7.106 -4.704 -0.329 1.00 15.00 H new ATOM 0 HE22 GLN A 13 7.477 -5.945 -1.529 1.00 15.00 H new ATOM 203 N ALA A 14 4.628 -0.484 -4.248 1.00 15.00 N ATOM 204 CA ALA A 14 3.354 0.080 -4.676 1.00 15.00 C ATOM 205 C ALA A 14 2.957 -0.501 -6.027 1.00 15.00 C ATOM 206 O ALA A 14 1.819 -0.915 -6.231 1.00 15.00 O ATOM 207 CB ALA A 14 3.438 1.597 -4.750 1.00 15.00 C ATOM 0 H ALA A 14 5.328 0.204 -3.971 1.00 15.00 H new ATOM 0 HA ALA A 14 2.591 -0.181 -3.943 1.00 15.00 H new ATOM 0 HB1 ALA A 14 2.477 1.999 -5.071 1.00 15.00 H new ATOM 0 HB2 ALA A 14 3.688 1.996 -3.767 1.00 15.00 H new ATOM 0 HB3 ALA A 14 4.209 1.884 -5.465 1.00 15.00 H new ATOM 213 N THR A 15 3.923 -0.549 -6.933 1.00 15.00 N ATOM 214 CA THR A 15 3.707 -1.101 -8.265 1.00 15.00 C ATOM 215 C THR A 15 3.234 -2.544 -8.159 1.00 15.00 C ATOM 216 O THR A 15 2.427 -3.004 -8.964 1.00 15.00 O ATOM 217 CB THR A 15 5.017 -1.022 -9.058 1.00 15.00 C ATOM 218 OG1 THR A 15 4.965 0.022 -10.013 1.00 15.00 O ATOM 219 CG2 THR A 15 5.382 -2.298 -9.792 1.00 15.00 C ATOM 0 H THR A 15 4.871 -0.210 -6.769 1.00 15.00 H new ATOM 0 HA THR A 15 2.939 -0.526 -8.782 1.00 15.00 H new ATOM 0 HB THR A 15 5.782 -0.839 -8.304 1.00 15.00 H new ATOM 0 HG1 THR A 15 5.811 0.056 -10.507 1.00 15.00 H new ATOM 0 HG21 THR A 15 6.321 -2.154 -10.326 1.00 15.00 H new ATOM 0 HG22 THR A 15 5.493 -3.111 -9.075 1.00 15.00 H new ATOM 0 HG23 THR A 15 4.594 -2.547 -10.503 1.00 15.00 H new ATOM 227 N GLU A 16 3.735 -3.243 -7.147 1.00 15.00 N ATOM 228 CA GLU A 16 3.352 -4.632 -6.919 1.00 15.00 C ATOM 229 C GLU A 16 2.002 -4.669 -6.218 1.00 15.00 C ATOM 230 O GLU A 16 1.241 -5.628 -6.341 1.00 15.00 O ATOM 231 CB GLU A 16 4.432 -5.372 -6.110 1.00 15.00 C ATOM 232 CG GLU A 16 4.239 -5.335 -4.599 1.00 15.00 C ATOM 233 CD GLU A 16 3.833 -6.682 -4.032 1.00 15.00 C ATOM 234 OE1 GLU A 16 4.394 -7.707 -4.475 1.00 15.00 O ATOM 235 OE2 GLU A 16 2.954 -6.712 -3.144 1.00 15.00 O ATOM 0 H GLU A 16 4.405 -2.873 -6.473 1.00 15.00 H new ATOM 0 HA GLU A 16 3.263 -5.147 -7.875 1.00 15.00 H new ATOM 0 HB2 GLU A 16 4.458 -6.413 -6.433 1.00 15.00 H new ATOM 0 HB3 GLU A 16 5.404 -4.940 -6.348 1.00 15.00 H new ATOM 0 HG2 GLU A 16 5.165 -5.009 -4.126 1.00 15.00 H new ATOM 0 HG3 GLU A 16 3.477 -4.596 -4.351 1.00 15.00 H new ATOM 242 N ILE A 17 1.711 -3.584 -5.514 1.00 15.00 N ATOM 243 CA ILE A 17 0.454 -3.422 -4.814 1.00 15.00 C ATOM 244 C ILE A 17 -0.626 -3.077 -5.828 1.00 15.00 C ATOM 245 O ILE A 17 -1.773 -3.510 -5.721 1.00 15.00 O ATOM 246 CB ILE A 17 0.578 -2.286 -3.774 1.00 15.00 C ATOM 247 CG1 ILE A 17 1.286 -2.759 -2.493 1.00 15.00 C ATOM 248 CG2 ILE A 17 -0.786 -1.696 -3.441 1.00 15.00 C ATOM 249 CD1 ILE A 17 1.470 -4.257 -2.389 1.00 15.00 C ATOM 0 H ILE A 17 2.345 -2.791 -5.415 1.00 15.00 H new ATOM 0 HA ILE A 17 0.195 -4.345 -4.296 1.00 15.00 H new ATOM 0 HB ILE A 17 1.192 -1.506 -4.224 1.00 15.00 H new ATOM 0 HG12 ILE A 17 2.264 -2.282 -2.437 1.00 15.00 H new ATOM 0 HG13 ILE A 17 0.715 -2.416 -1.630 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -0.668 -0.899 -2.707 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -1.238 -1.291 -4.346 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -1.429 -2.475 -3.031 1.00 15.00 H new ATOM 0 HD11 ILE A 17 1.977 -4.497 -1.455 1.00 15.00 H new ATOM 0 HD12 ILE A 17 0.496 -4.745 -2.409 1.00 15.00 H new ATOM 0 HD13 ILE A 17 2.070 -4.609 -3.228 1.00 15.00 H new ATOM 261 N LEU A 18 -0.221 -2.298 -6.819 1.00 15.00 N ATOM 262 CA LEU A 18 -1.100 -1.872 -7.891 1.00 15.00 C ATOM 263 C LEU A 18 -1.297 -3.007 -8.882 1.00 15.00 C ATOM 264 O LEU A 18 -2.403 -3.231 -9.372 1.00 15.00 O ATOM 265 CB LEU A 18 -0.483 -0.668 -8.588 1.00 15.00 C ATOM 266 CG LEU A 18 -0.355 0.590 -7.723 1.00 15.00 C ATOM 267 CD1 LEU A 18 0.272 1.723 -8.518 1.00 15.00 C ATOM 268 CD2 LEU A 18 -1.712 1.006 -7.169 1.00 15.00 C ATOM 0 H LEU A 18 0.732 -1.943 -6.900 1.00 15.00 H new ATOM 0 HA LEU A 18 -2.072 -1.597 -7.482 1.00 15.00 H new ATOM 0 HB2 LEU A 18 0.508 -0.945 -8.948 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -1.085 -0.428 -9.464 1.00 15.00 H new ATOM 0 HG LEU A 18 0.298 0.360 -6.881 1.00 15.00 H new ATOM 0 HD11 LEU A 18 0.355 2.608 -7.887 1.00 15.00 H new ATOM 0 HD12 LEU A 18 1.264 1.424 -8.856 1.00 15.00 H new ATOM 0 HD13 LEU A 18 -0.353 1.950 -9.382 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -1.597 1.901 -6.558 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -2.393 1.215 -7.994 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -2.118 0.200 -6.558 1.00 15.00 H new ATOM 280 N ASN A 19 -0.219 -3.734 -9.160 1.00 15.00 N ATOM 281 CA ASN A 19 -0.285 -4.864 -10.076 1.00 15.00 C ATOM 282 C ASN A 19 -1.136 -5.954 -9.451 1.00 15.00 C ATOM 283 O ASN A 19 -2.010 -6.530 -10.097 1.00 15.00 O ATOM 284 CB ASN A 19 1.113 -5.403 -10.390 1.00 15.00 C ATOM 285 CG ASN A 19 1.442 -5.334 -11.868 1.00 15.00 C ATOM 286 OD1 ASN A 19 0.820 -4.581 -12.620 1.00 15.00 O ATOM 287 ND2 ASN A 19 2.422 -6.121 -12.295 1.00 15.00 N ATOM 0 H ASN A 19 0.706 -3.561 -8.766 1.00 15.00 H new ATOM 0 HA ASN A 19 -0.731 -4.534 -11.014 1.00 15.00 H new ATOM 0 HB2 ASN A 19 1.853 -4.833 -9.829 1.00 15.00 H new ATOM 0 HB3 ASN A 19 1.185 -6.437 -10.053 1.00 15.00 H new ATOM 0 HD21 ASN A 19 2.686 -6.118 -13.280 1.00 15.00 H new ATOM 0 HD22 ASN A 19 2.911 -6.729 -11.638 1.00 15.00 H new ATOM 294 N GLU A 20 -0.887 -6.207 -8.171 1.00 15.00 N ATOM 295 CA GLU A 20 -1.643 -7.200 -7.432 1.00 15.00 C ATOM 296 C GLU A 20 -3.064 -6.703 -7.218 1.00 15.00 C ATOM 297 O GLU A 20 -4.006 -7.493 -7.156 1.00 15.00 O ATOM 298 CB GLU A 20 -0.979 -7.492 -6.085 1.00 15.00 C ATOM 299 CG GLU A 20 0.213 -8.431 -6.184 1.00 15.00 C ATOM 300 CD GLU A 20 0.292 -9.397 -5.018 1.00 15.00 C ATOM 301 OE1 GLU A 20 -0.702 -10.109 -4.768 1.00 15.00 O ATOM 302 OE2 GLU A 20 1.349 -9.440 -4.353 1.00 15.00 O ATOM 0 H GLU A 20 -0.165 -5.735 -7.626 1.00 15.00 H new ATOM 0 HA GLU A 20 -1.666 -8.125 -8.009 1.00 15.00 H new ATOM 0 HB2 GLU A 20 -0.654 -6.552 -5.638 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -1.718 -7.926 -5.412 1.00 15.00 H new ATOM 0 HG2 GLU A 20 0.150 -8.995 -7.115 1.00 15.00 H new ATOM 0 HG3 GLU A 20 1.131 -7.844 -6.228 1.00 15.00 H new ATOM 309 N TYR A 21 -3.217 -5.382 -7.118 1.00 15.00 N ATOM 310 CA TYR A 21 -4.536 -4.790 -6.925 1.00 15.00 C ATOM 311 C TYR A 21 -5.290 -4.712 -8.246 1.00 15.00 C ATOM 312 O TYR A 21 -6.514 -4.800 -8.282 1.00 15.00 O ATOM 313 CB TYR A 21 -4.426 -3.392 -6.321 1.00 15.00 C ATOM 314 CG TYR A 21 -5.763 -2.696 -6.191 1.00 15.00 C ATOM 315 CD1 TYR A 21 -6.718 -3.152 -5.291 1.00 15.00 C ATOM 316 CD2 TYR A 21 -6.077 -1.593 -6.978 1.00 15.00 C ATOM 317 CE1 TYR A 21 -7.945 -2.529 -5.177 1.00 15.00 C ATOM 318 CE2 TYR A 21 -7.304 -0.965 -6.870 1.00 15.00 C ATOM 319 CZ TYR A 21 -8.233 -1.437 -5.967 1.00 15.00 C ATOM 320 OH TYR A 21 -9.456 -0.816 -5.856 1.00 15.00 O ATOM 0 H TYR A 21 -2.451 -4.710 -7.167 1.00 15.00 H new ATOM 0 HA TYR A 21 -5.086 -5.431 -6.235 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -3.963 -3.463 -5.337 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -3.766 -2.785 -6.941 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -6.497 -4.008 -4.670 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -5.350 -1.221 -7.685 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -8.676 -2.896 -4.472 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -7.533 -0.110 -7.489 1.00 15.00 H new ATOM 0 HH TYR A 21 -9.790 -0.913 -4.940 1.00 15.00 H new ATOM 330 N PHE A 22 -4.544 -4.533 -9.326 1.00 15.00 N ATOM 331 CA PHE A 22 -5.127 -4.427 -10.657 1.00 15.00 C ATOM 332 C PHE A 22 -5.544 -5.798 -11.182 1.00 15.00 C ATOM 333 O PHE A 22 -6.686 -5.995 -11.596 1.00 15.00 O ATOM 334 CB PHE A 22 -4.124 -3.771 -11.611 1.00 15.00 C ATOM 335 CG PHE A 22 -4.484 -3.906 -13.062 1.00 15.00 C ATOM 336 CD1 PHE A 22 -5.776 -3.652 -13.494 1.00 15.00 C ATOM 337 CD2 PHE A 22 -3.533 -4.289 -13.992 1.00 15.00 C ATOM 338 CE1 PHE A 22 -6.112 -3.777 -14.830 1.00 15.00 C ATOM 339 CE2 PHE A 22 -3.861 -4.416 -15.327 1.00 15.00 C ATOM 340 CZ PHE A 22 -5.153 -4.161 -15.747 1.00 15.00 C ATOM 0 H PHE A 22 -3.527 -4.458 -9.307 1.00 15.00 H new ATOM 0 HA PHE A 22 -6.021 -3.806 -10.596 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -4.042 -2.712 -11.364 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -3.141 -4.213 -11.448 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -6.529 -3.353 -12.780 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -2.522 -4.491 -13.669 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -7.122 -3.575 -15.155 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -3.109 -4.714 -16.042 1.00 15.00 H new ATOM 0 HZ PHE A 22 -5.412 -4.262 -16.791 1.00 15.00 H new ATOM 350 N TYR A 23 -4.608 -6.738 -11.164 1.00 15.00 N ATOM 351 CA TYR A 23 -4.869 -8.089 -11.640 1.00 15.00 C ATOM 352 C TYR A 23 -5.925 -8.780 -10.779 1.00 15.00 C ATOM 353 O TYR A 23 -6.995 -9.138 -11.264 1.00 15.00 O ATOM 354 CB TYR A 23 -3.577 -8.907 -11.627 1.00 15.00 C ATOM 355 CG TYR A 23 -2.649 -8.605 -12.782 1.00 15.00 C ATOM 356 CD1 TYR A 23 -2.328 -7.295 -13.118 1.00 15.00 C ATOM 357 CD2 TYR A 23 -2.091 -9.630 -13.535 1.00 15.00 C ATOM 358 CE1 TYR A 23 -1.478 -7.017 -14.172 1.00 15.00 C ATOM 359 CE2 TYR A 23 -1.241 -9.359 -14.590 1.00 15.00 C ATOM 360 CZ TYR A 23 -0.937 -8.052 -14.905 1.00 15.00 C ATOM 361 OH TYR A 23 -0.091 -7.779 -15.954 1.00 15.00 O ATOM 0 H TYR A 23 -3.658 -6.588 -10.824 1.00 15.00 H new ATOM 0 HA TYR A 23 -5.247 -8.022 -12.660 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -3.050 -8.720 -10.692 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.830 -9.967 -11.644 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.749 -6.481 -12.546 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -2.325 -10.656 -13.292 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -1.239 -5.994 -14.420 1.00 15.00 H new ATOM 0 HE2 TYR A 23 -0.816 -10.168 -15.166 1.00 15.00 H new ATOM 0 HH TYR A 23 0.203 -8.619 -16.364 1.00 15.00 H new ATOM 371 N SER A 24 -5.617 -8.947 -9.491 1.00 15.00 N ATOM 372 CA SER A 24 -6.529 -9.564 -8.529 1.00 15.00 C ATOM 373 C SER A 24 -7.952 -9.130 -8.804 1.00 15.00 C ATOM 374 O SER A 24 -8.911 -9.884 -8.639 1.00 15.00 O ATOM 375 CB SER A 24 -6.134 -9.186 -7.101 1.00 15.00 C ATOM 376 OG SER A 24 -6.922 -9.884 -6.153 1.00 15.00 O ATOM 0 H SER A 24 -4.727 -8.657 -9.086 1.00 15.00 H new ATOM 0 HA SER A 24 -6.463 -10.647 -8.636 1.00 15.00 H new ATOM 0 HB2 SER A 24 -5.080 -9.412 -6.940 1.00 15.00 H new ATOM 0 HB3 SER A 24 -6.255 -8.112 -6.959 1.00 15.00 H new ATOM 0 HG SER A 24 -6.649 -9.626 -5.248 1.00 15.00 H new ATOM 382 N HIS A 25 -8.052 -7.874 -9.195 1.00 15.00 N ATOM 383 CA HIS A 25 -9.309 -7.234 -9.477 1.00 15.00 C ATOM 384 C HIS A 25 -9.425 -6.879 -10.953 1.00 15.00 C ATOM 385 O HIS A 25 -9.947 -5.823 -11.311 1.00 15.00 O ATOM 386 CB HIS A 25 -9.384 -5.981 -8.630 1.00 15.00 C ATOM 387 CG HIS A 25 -9.606 -6.265 -7.182 1.00 15.00 C ATOM 388 ND1 HIS A 25 -10.675 -6.997 -6.716 1.00 15.00 N ATOM 389 CD2 HIS A 25 -8.872 -5.936 -6.093 1.00 15.00 C ATOM 390 CE1 HIS A 25 -10.591 -7.106 -5.404 1.00 15.00 C ATOM 391 NE2 HIS A 25 -9.507 -6.471 -5.001 1.00 15.00 N ATOM 0 H HIS A 25 -7.244 -7.265 -9.326 1.00 15.00 H new ATOM 0 HA HIS A 25 -10.131 -7.910 -9.242 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -8.459 -5.416 -8.746 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -10.192 -5.349 -8.998 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -7.958 -5.360 -6.085 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -11.291 -7.627 -4.768 1.00 15.00 H new ATOM 0 HE2 HIS A 25 -9.192 -6.391 -4.034 1.00 15.00 H new ATOM 400 N LEU A 26 -8.927 -7.764 -11.800 1.00 15.00 N ATOM 401 CA LEU A 26 -8.960 -7.553 -13.237 1.00 15.00 C ATOM 402 C LEU A 26 -10.396 -7.565 -13.762 1.00 15.00 C ATOM 403 O LEU A 26 -10.656 -7.139 -14.889 1.00 15.00 O ATOM 404 CB LEU A 26 -8.108 -8.619 -13.929 1.00 15.00 C ATOM 405 CG LEU A 26 -8.411 -8.855 -15.407 1.00 15.00 C ATOM 406 CD1 LEU A 26 -8.172 -7.587 -16.212 1.00 15.00 C ATOM 407 CD2 LEU A 26 -7.556 -9.992 -15.932 1.00 15.00 C ATOM 0 H LEU A 26 -8.492 -8.641 -11.514 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.544 -6.571 -13.461 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -7.059 -8.338 -13.833 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -8.236 -9.561 -13.396 1.00 15.00 H new ATOM 0 HG LEU A 26 -9.461 -9.127 -15.512 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -8.393 -7.776 -17.262 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -8.820 -6.793 -15.841 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -7.131 -7.282 -16.110 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -7.776 -10.156 -16.987 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -6.502 -9.738 -15.817 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -7.774 -10.900 -15.370 1.00 15.00 H new ATOM 419 N SER A 27 -11.329 -8.037 -12.938 1.00 15.00 N ATOM 420 CA SER A 27 -12.736 -8.079 -13.323 1.00 15.00 C ATOM 421 C SER A 27 -13.335 -6.677 -13.270 1.00 15.00 C ATOM 422 O SER A 27 -14.261 -6.353 -14.016 1.00 15.00 O ATOM 423 CB SER A 27 -13.515 -9.017 -12.399 1.00 15.00 C ATOM 424 OG SER A 27 -13.636 -10.309 -12.968 1.00 15.00 O ATOM 0 H SER A 27 -11.136 -8.395 -12.002 1.00 15.00 H new ATOM 0 HA SER A 27 -12.806 -8.457 -14.343 1.00 15.00 H new ATOM 0 HB2 SER A 27 -13.009 -9.086 -11.436 1.00 15.00 H new ATOM 0 HB3 SER A 27 -14.506 -8.605 -12.210 1.00 15.00 H new ATOM 0 HG SER A 27 -14.136 -10.890 -12.357 1.00 15.00 H new ATOM 430 N ASN A 28 -12.786 -5.847 -12.388 1.00 15.00 N ATOM 431 CA ASN A 28 -13.241 -4.471 -12.229 1.00 15.00 C ATOM 432 C ASN A 28 -12.062 -3.569 -11.864 1.00 15.00 C ATOM 433 O ASN A 28 -12.040 -2.957 -10.796 1.00 15.00 O ATOM 434 CB ASN A 28 -14.323 -4.389 -11.149 1.00 15.00 C ATOM 435 CG ASN A 28 -15.723 -4.416 -11.728 1.00 15.00 C ATOM 436 OD1 ASN A 28 -16.569 -5.202 -11.300 1.00 15.00 O ATOM 437 ND2 ASN A 28 -15.976 -3.557 -12.708 1.00 15.00 N ATOM 0 H ASN A 28 -12.019 -6.107 -11.768 1.00 15.00 H new ATOM 0 HA ASN A 28 -13.667 -4.132 -13.173 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -14.204 -5.222 -10.456 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -14.189 -3.473 -10.573 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -16.901 -3.531 -13.137 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -15.245 -2.923 -13.032 1.00 15.00 H new ATOM 444 N PRO A 29 -11.057 -3.487 -12.753 1.00 15.00 N ATOM 445 CA PRO A 29 -9.857 -2.670 -12.528 1.00 15.00 C ATOM 446 C PRO A 29 -10.178 -1.215 -12.220 1.00 15.00 C ATOM 447 O PRO A 29 -9.571 -0.608 -11.338 1.00 15.00 O ATOM 448 CB PRO A 29 -9.110 -2.757 -13.860 1.00 15.00 C ATOM 449 CG PRO A 29 -9.574 -4.029 -14.477 1.00 15.00 C ATOM 450 CD PRO A 29 -11.004 -4.195 -14.046 1.00 15.00 C ATOM 0 HA PRO A 29 -9.292 -3.029 -11.668 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -9.338 -1.903 -14.497 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -8.031 -2.762 -13.708 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -9.495 -3.988 -15.563 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -8.965 -4.870 -14.145 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -11.694 -3.762 -14.770 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -11.272 -5.246 -13.940 1.00 15.00 H new ATOM 458 N TYR A 30 -11.125 -0.661 -12.966 1.00 15.00 N ATOM 459 CA TYR A 30 -11.528 0.734 -12.799 1.00 15.00 C ATOM 460 C TYR A 30 -11.679 1.093 -11.320 1.00 15.00 C ATOM 461 O TYR A 30 -12.683 0.758 -10.691 1.00 15.00 O ATOM 462 CB TYR A 30 -12.834 1.003 -13.554 1.00 15.00 C ATOM 463 CG TYR A 30 -12.890 0.365 -14.930 1.00 15.00 C ATOM 464 CD1 TYR A 30 -11.724 0.017 -15.608 1.00 15.00 C ATOM 465 CD2 TYR A 30 -14.106 0.101 -15.546 1.00 15.00 C ATOM 466 CE1 TYR A 30 -11.770 -0.572 -16.855 1.00 15.00 C ATOM 467 CE2 TYR A 30 -14.160 -0.489 -16.796 1.00 15.00 C ATOM 468 CZ TYR A 30 -12.990 -0.824 -17.445 1.00 15.00 C ATOM 469 OH TYR A 30 -13.042 -1.411 -18.688 1.00 15.00 O ATOM 0 H TYR A 30 -11.633 -1.158 -13.698 1.00 15.00 H new ATOM 0 HA TYR A 30 -10.744 1.366 -13.217 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -13.669 0.634 -12.959 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -12.967 2.080 -13.658 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -10.766 0.212 -15.149 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -15.025 0.361 -15.041 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -10.855 -0.834 -17.366 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -15.114 -0.686 -17.262 1.00 15.00 H new ATOM 0 HH TYR A 30 -13.977 -1.520 -18.959 1.00 15.00 H new ATOM 479 N PRO A 31 -10.671 1.776 -10.745 1.00 15.00 N ATOM 480 CA PRO A 31 -10.687 2.174 -9.338 1.00 15.00 C ATOM 481 C PRO A 31 -11.444 3.476 -9.109 1.00 15.00 C ATOM 482 O PRO A 31 -10.985 4.548 -9.505 1.00 15.00 O ATOM 483 CB PRO A 31 -9.204 2.358 -9.029 1.00 15.00 C ATOM 484 CG PRO A 31 -8.612 2.832 -10.312 1.00 15.00 C ATOM 485 CD PRO A 31 -9.431 2.213 -11.419 1.00 15.00 C ATOM 0 HA PRO A 31 -11.192 1.444 -8.705 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -9.052 3.083 -8.230 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -8.748 1.424 -8.702 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -8.638 3.920 -10.372 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -7.567 2.534 -10.390 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -9.639 2.932 -12.211 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -8.910 1.374 -11.879 1.00 15.00 H new ATOM 493 N SER A 32 -12.600 3.379 -8.463 1.00 15.00 N ATOM 494 CA SER A 32 -13.413 4.557 -8.180 1.00 15.00 C ATOM 495 C SER A 32 -12.614 5.578 -7.377 1.00 15.00 C ATOM 496 O SER A 32 -11.458 5.341 -7.029 1.00 15.00 O ATOM 497 CB SER A 32 -14.675 4.158 -7.413 1.00 15.00 C ATOM 498 OG SER A 32 -15.117 2.868 -7.792 1.00 15.00 O ATOM 0 H SER A 32 -12.995 2.501 -8.126 1.00 15.00 H new ATOM 0 HA SER A 32 -13.704 5.010 -9.128 1.00 15.00 H new ATOM 0 HB2 SER A 32 -14.474 4.176 -6.342 1.00 15.00 H new ATOM 0 HB3 SER A 32 -15.464 4.886 -7.602 1.00 15.00 H new ATOM 0 HG SER A 32 -15.924 2.637 -7.286 1.00 15.00 H new ATOM 504 N GLU A 33 -13.236 6.715 -7.085 1.00 15.00 N ATOM 505 CA GLU A 33 -12.579 7.771 -6.323 1.00 15.00 C ATOM 506 C GLU A 33 -12.027 7.230 -5.007 1.00 15.00 C ATOM 507 O GLU A 33 -10.997 7.692 -4.519 1.00 15.00 O ATOM 508 CB GLU A 33 -13.557 8.914 -6.046 1.00 15.00 C ATOM 509 CG GLU A 33 -14.849 8.463 -5.386 1.00 15.00 C ATOM 510 CD GLU A 33 -14.802 8.577 -3.875 1.00 15.00 C ATOM 511 OE1 GLU A 33 -13.687 8.668 -3.321 1.00 15.00 O ATOM 512 OE2 GLU A 33 -15.880 8.574 -3.245 1.00 15.00 O ATOM 0 H GLU A 33 -14.193 6.929 -7.364 1.00 15.00 H new ATOM 0 HA GLU A 33 -11.748 8.149 -6.918 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -13.070 9.651 -5.407 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -13.794 9.414 -6.985 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -15.676 9.063 -5.766 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -15.052 7.428 -5.663 1.00 15.00 H new ATOM 519 N GLU A 34 -12.720 6.249 -4.439 1.00 15.00 N ATOM 520 CA GLU A 34 -12.302 5.643 -3.179 1.00 15.00 C ATOM 521 C GLU A 34 -11.050 4.791 -3.370 1.00 15.00 C ATOM 522 O GLU A 34 -10.132 4.826 -2.549 1.00 15.00 O ATOM 523 CB GLU A 34 -13.431 4.787 -2.603 1.00 15.00 C ATOM 524 CG GLU A 34 -13.319 4.561 -1.104 1.00 15.00 C ATOM 525 CD GLU A 34 -14.194 3.422 -0.620 1.00 15.00 C ATOM 526 OE1 GLU A 34 -15.420 3.476 -0.851 1.00 15.00 O ATOM 527 OE2 GLU A 34 -13.652 2.477 -0.009 1.00 15.00 O ATOM 0 H GLU A 34 -13.575 5.856 -4.832 1.00 15.00 H new ATOM 0 HA GLU A 34 -12.068 6.446 -2.480 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -14.386 5.266 -2.819 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -13.437 3.821 -3.108 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -12.280 4.350 -0.849 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -13.597 5.476 -0.580 1.00 15.00 H new ATOM 534 N ALA A 35 -11.019 4.027 -4.456 1.00 15.00 N ATOM 535 CA ALA A 35 -9.884 3.166 -4.756 1.00 15.00 C ATOM 536 C ALA A 35 -8.607 3.981 -4.905 1.00 15.00 C ATOM 537 O ALA A 35 -7.660 3.814 -4.137 1.00 15.00 O ATOM 538 CB ALA A 35 -10.150 2.361 -6.018 1.00 15.00 C ATOM 0 H ALA A 35 -11.770 3.987 -5.145 1.00 15.00 H new ATOM 0 HA ALA A 35 -9.750 2.476 -3.923 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -9.293 1.722 -6.229 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -11.037 1.743 -5.875 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -10.312 3.040 -6.855 1.00 15.00 H new ATOM 544 N LYS A 36 -8.586 4.868 -5.897 1.00 15.00 N ATOM 545 CA LYS A 36 -7.419 5.710 -6.140 1.00 15.00 C ATOM 546 C LYS A 36 -6.948 6.366 -4.846 1.00 15.00 C ATOM 547 O LYS A 36 -5.759 6.357 -4.534 1.00 15.00 O ATOM 548 CB LYS A 36 -7.738 6.779 -7.189 1.00 15.00 C ATOM 549 CG LYS A 36 -8.951 7.630 -6.854 1.00 15.00 C ATOM 550 CD LYS A 36 -8.544 8.976 -6.273 1.00 15.00 C ATOM 551 CE LYS A 36 -9.681 9.982 -6.345 1.00 15.00 C ATOM 552 NZ LYS A 36 -9.438 11.158 -5.465 1.00 15.00 N ATOM 0 H LYS A 36 -9.361 5.022 -6.543 1.00 15.00 H new ATOM 0 HA LYS A 36 -6.616 5.077 -6.519 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -6.871 7.430 -7.305 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -7.902 6.292 -8.150 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -9.547 7.786 -7.753 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -9.583 7.100 -6.141 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -8.236 8.847 -5.235 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -7.681 9.362 -6.816 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -9.804 10.318 -7.375 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -10.613 9.498 -6.055 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -9.923 11.990 -5.856 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -9.804 10.960 -4.512 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -8.417 11.346 -5.411 1.00 15.00 H new ATOM 566 N GLU A 37 -7.891 6.925 -4.093 1.00 15.00 N ATOM 567 CA GLU A 37 -7.572 7.576 -2.829 1.00 15.00 C ATOM 568 C GLU A 37 -6.937 6.586 -1.861 1.00 15.00 C ATOM 569 O GLU A 37 -6.028 6.935 -1.110 1.00 15.00 O ATOM 570 CB GLU A 37 -8.831 8.184 -2.206 1.00 15.00 C ATOM 571 CG GLU A 37 -8.775 9.697 -2.079 1.00 15.00 C ATOM 572 CD GLU A 37 -10.105 10.297 -1.669 1.00 15.00 C ATOM 573 OE1 GLU A 37 -11.023 10.340 -2.515 1.00 15.00 O ATOM 574 OE2 GLU A 37 -10.229 10.726 -0.503 1.00 15.00 O ATOM 0 H GLU A 37 -8.881 6.940 -4.337 1.00 15.00 H new ATOM 0 HA GLU A 37 -6.858 8.375 -3.029 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -9.695 7.910 -2.812 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -8.984 7.750 -1.218 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -8.016 9.968 -1.345 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -8.465 10.127 -3.032 1.00 15.00 H new ATOM 581 N GLU A 38 -7.412 5.344 -1.892 1.00 15.00 N ATOM 582 CA GLU A 38 -6.879 4.309 -1.027 1.00 15.00 C ATOM 583 C GLU A 38 -5.441 4.004 -1.419 1.00 15.00 C ATOM 584 O GLU A 38 -4.535 4.051 -0.587 1.00 15.00 O ATOM 585 CB GLU A 38 -7.765 3.065 -1.104 1.00 15.00 C ATOM 586 CG GLU A 38 -7.124 1.890 -1.805 1.00 15.00 C ATOM 587 CD GLU A 38 -7.966 0.631 -1.731 1.00 15.00 C ATOM 588 OE1 GLU A 38 -8.854 0.459 -2.592 1.00 15.00 O ATOM 589 OE2 GLU A 38 -7.736 -0.184 -0.813 1.00 15.00 O ATOM 0 H GLU A 38 -8.164 5.035 -2.508 1.00 15.00 H new ATOM 0 HA GLU A 38 -6.877 4.653 0.007 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -8.039 2.765 -0.093 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -8.689 3.322 -1.622 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -6.952 2.146 -2.851 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -6.148 1.696 -1.360 1.00 15.00 H new ATOM 596 N LEU A 39 -5.234 3.717 -2.700 1.00 15.00 N ATOM 597 CA LEU A 39 -3.897 3.439 -3.200 1.00 15.00 C ATOM 598 C LEU A 39 -3.005 4.650 -2.973 1.00 15.00 C ATOM 599 O LEU A 39 -1.794 4.524 -2.790 1.00 15.00 O ATOM 600 CB LEU A 39 -3.938 3.104 -4.691 1.00 15.00 C ATOM 601 CG LEU A 39 -5.052 2.143 -5.113 1.00 15.00 C ATOM 602 CD1 LEU A 39 -4.919 1.784 -6.585 1.00 15.00 C ATOM 603 CD2 LEU A 39 -5.029 0.890 -4.250 1.00 15.00 C ATOM 0 H LEU A 39 -5.970 3.672 -3.404 1.00 15.00 H new ATOM 0 HA LEU A 39 -3.495 2.581 -2.661 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -4.048 4.032 -5.252 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -2.979 2.671 -4.976 1.00 15.00 H new ATOM 0 HG LEU A 39 -6.011 2.641 -4.969 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -5.720 1.100 -6.866 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -4.987 2.690 -7.188 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -3.955 1.305 -6.757 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -5.828 0.218 -4.563 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -4.068 0.389 -4.362 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -5.175 1.165 -3.205 1.00 15.00 H new ATOM 615 N ALA A 40 -3.624 5.826 -2.988 1.00 15.00 N ATOM 616 CA ALA A 40 -2.903 7.072 -2.787 1.00 15.00 C ATOM 617 C ALA A 40 -2.335 7.164 -1.376 1.00 15.00 C ATOM 618 O ALA A 40 -1.149 7.442 -1.190 1.00 15.00 O ATOM 619 CB ALA A 40 -3.810 8.263 -3.060 1.00 15.00 C ATOM 0 H ALA A 40 -4.627 5.939 -3.138 1.00 15.00 H new ATOM 0 HA ALA A 40 -2.071 7.088 -3.491 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -3.254 9.187 -2.905 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -4.165 8.222 -4.090 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -4.662 8.234 -2.381 1.00 15.00 H new ATOM 625 N LYS A 41 -3.193 6.943 -0.383 1.00 15.00 N ATOM 626 CA LYS A 41 -2.782 7.017 1.014 1.00 15.00 C ATOM 627 C LYS A 41 -1.976 5.791 1.437 1.00 15.00 C ATOM 628 O LYS A 41 -1.360 5.787 2.503 1.00 15.00 O ATOM 629 CB LYS A 41 -4.004 7.171 1.923 1.00 15.00 C ATOM 630 CG LYS A 41 -4.915 8.334 1.544 1.00 15.00 C ATOM 631 CD LYS A 41 -4.124 9.570 1.138 1.00 15.00 C ATOM 632 CE LYS A 41 -3.143 9.988 2.221 1.00 15.00 C ATOM 633 NZ LYS A 41 -3.155 11.460 2.443 1.00 15.00 N ATOM 0 H LYS A 41 -4.177 6.711 -0.521 1.00 15.00 H new ATOM 0 HA LYS A 41 -2.140 7.892 1.115 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -4.582 6.247 1.898 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -3.665 7.308 2.950 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -5.564 8.033 0.722 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -5.561 8.578 2.387 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -3.582 9.368 0.214 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -4.811 10.391 0.932 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -3.391 9.478 3.152 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -2.138 9.671 1.942 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -2.473 11.704 3.189 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -2.893 11.946 1.562 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -4.108 11.759 2.734 1.00 15.00 H new ATOM 647 N LYS A 42 -1.972 4.753 0.606 1.00 15.00 N ATOM 648 CA LYS A 42 -1.232 3.547 0.912 1.00 15.00 C ATOM 649 C LYS A 42 0.253 3.778 0.650 1.00 15.00 C ATOM 650 O LYS A 42 1.106 3.397 1.451 1.00 15.00 O ATOM 651 CB LYS A 42 -1.798 2.393 0.079 1.00 15.00 C ATOM 652 CG LYS A 42 -0.772 1.380 -0.381 1.00 15.00 C ATOM 653 CD LYS A 42 -0.081 1.866 -1.635 1.00 15.00 C ATOM 654 CE LYS A 42 1.428 1.762 -1.504 1.00 15.00 C ATOM 655 NZ LYS A 42 1.879 0.346 -1.404 1.00 15.00 N ATOM 0 H LYS A 42 -2.474 4.729 -0.282 1.00 15.00 H new ATOM 0 HA LYS A 42 -1.337 3.285 1.965 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -2.558 1.878 0.666 1.00 15.00 H new ATOM 0 HB3 LYS A 42 -2.298 2.807 -0.797 1.00 15.00 H new ATOM 0 HG2 LYS A 42 -0.037 1.214 0.406 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -1.257 0.423 -0.572 1.00 15.00 H new ATOM 0 HD2 LYS A 42 -0.416 1.278 -2.489 1.00 15.00 H new ATOM 0 HD3 LYS A 42 -0.362 2.901 -1.830 1.00 15.00 H new ATOM 0 HE2 LYS A 42 1.901 2.234 -2.365 1.00 15.00 H new ATOM 0 HE3 LYS A 42 1.755 2.311 -0.621 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 2.913 0.303 -1.503 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 1.604 -0.042 -0.479 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 1.435 -0.214 -2.160 1.00 15.00 H new ATOM 669 N CYS A 43 0.543 4.428 -0.471 1.00 15.00 N ATOM 670 CA CYS A 43 1.913 4.747 -0.848 1.00 15.00 C ATOM 671 C CYS A 43 2.287 6.143 -0.373 1.00 15.00 C ATOM 672 O CYS A 43 3.461 6.445 -0.155 1.00 15.00 O ATOM 673 CB CYS A 43 2.080 4.665 -2.365 1.00 15.00 C ATOM 674 SG CYS A 43 3.717 4.113 -2.895 1.00 15.00 S ATOM 0 H CYS A 43 -0.159 4.746 -1.139 1.00 15.00 H new ATOM 0 HA CYS A 43 2.573 4.021 -0.373 1.00 15.00 H new ATOM 0 HB2 CYS A 43 1.330 3.983 -2.766 1.00 15.00 H new ATOM 0 HB3 CYS A 43 1.882 5.646 -2.796 1.00 15.00 H new ATOM 0 HG CYS A 43 4.626 4.680 -2.159 1.00 15.00 H new ATOM 680 N GLY A 44 1.280 7.000 -0.241 1.00 15.00 N ATOM 681 CA GLY A 44 1.520 8.364 0.177 1.00 15.00 C ATOM 682 C GLY A 44 2.002 9.217 -0.977 1.00 15.00 C ATOM 683 O GLY A 44 2.655 10.241 -0.774 1.00 15.00 O ATOM 0 H GLY A 44 0.302 6.771 -0.417 1.00 15.00 H new ATOM 0 HA2 GLY A 44 0.603 8.788 0.587 1.00 15.00 H new ATOM 0 HA3 GLY A 44 2.262 8.377 0.976 1.00 15.00 H new ATOM 687 N ILE A 45 1.686 8.783 -2.196 1.00 15.00 N ATOM 688 CA ILE A 45 2.100 9.501 -3.396 1.00 15.00 C ATOM 689 C ILE A 45 1.017 10.469 -3.884 1.00 15.00 C ATOM 690 O ILE A 45 0.424 11.205 -3.096 1.00 15.00 O ATOM 691 CB ILE A 45 2.516 8.511 -4.522 1.00 15.00 C ATOM 692 CG1 ILE A 45 1.346 7.647 -5.059 1.00 15.00 C ATOM 693 CG2 ILE A 45 3.633 7.606 -4.030 1.00 15.00 C ATOM 694 CD1 ILE A 45 0.067 7.655 -4.242 1.00 15.00 C ATOM 0 H ILE A 45 1.145 7.938 -2.377 1.00 15.00 H new ATOM 0 HA ILE A 45 2.972 10.100 -3.132 1.00 15.00 H new ATOM 0 HB ILE A 45 2.857 9.125 -5.355 1.00 15.00 H new ATOM 0 HG12 ILE A 45 1.108 7.984 -6.068 1.00 15.00 H new ATOM 0 HG13 ILE A 45 1.692 6.617 -5.140 1.00 15.00 H new ATOM 0 HG21 ILE A 45 3.919 6.916 -4.824 1.00 15.00 H new ATOM 0 HG22 ILE A 45 4.494 8.212 -3.748 1.00 15.00 H new ATOM 0 HG23 ILE A 45 3.288 7.040 -3.164 1.00 15.00 H new ATOM 0 HD11 ILE A 45 -0.674 7.014 -4.720 1.00 15.00 H new ATOM 0 HD12 ILE A 45 0.274 7.284 -3.238 1.00 15.00 H new ATOM 0 HD13 ILE A 45 -0.319 8.673 -4.180 1.00 15.00 H new ATOM 706 N THR A 46 0.752 10.434 -5.177 1.00 15.00 N ATOM 707 CA THR A 46 -0.254 11.243 -5.802 1.00 15.00 C ATOM 708 C THR A 46 -0.982 10.350 -6.756 1.00 15.00 C ATOM 709 O THR A 46 -0.373 9.589 -7.507 1.00 15.00 O ATOM 710 CB THR A 46 0.335 12.434 -6.543 1.00 15.00 C ATOM 711 OG1 THR A 46 1.269 12.009 -7.519 1.00 15.00 O ATOM 712 CG2 THR A 46 1.027 13.427 -5.635 1.00 15.00 C ATOM 0 H THR A 46 1.247 9.825 -5.829 1.00 15.00 H new ATOM 0 HA THR A 46 -0.917 11.659 -5.043 1.00 15.00 H new ATOM 0 HB THR A 46 -0.516 12.932 -7.007 1.00 15.00 H new ATOM 0 HG1 THR A 46 1.634 12.790 -7.984 1.00 15.00 H new ATOM 0 HG21 THR A 46 1.423 14.250 -6.230 1.00 15.00 H new ATOM 0 HG22 THR A 46 0.313 13.815 -4.909 1.00 15.00 H new ATOM 0 HG23 THR A 46 1.845 12.932 -5.111 1.00 15.00 H new ATOM 720 N VAL A 47 -2.275 10.394 -6.680 1.00 15.00 N ATOM 721 CA VAL A 47 -3.094 9.551 -7.473 1.00 15.00 C ATOM 722 C VAL A 47 -2.738 9.556 -8.933 1.00 15.00 C ATOM 723 O VAL A 47 -2.860 8.532 -9.581 1.00 15.00 O ATOM 724 CB VAL A 47 -4.551 9.889 -7.233 1.00 15.00 C ATOM 725 CG1 VAL A 47 -5.370 9.851 -8.501 1.00 15.00 C ATOM 726 CG2 VAL A 47 -5.028 8.911 -6.216 1.00 15.00 C ATOM 0 H VAL A 47 -2.789 11.021 -6.061 1.00 15.00 H new ATOM 0 HA VAL A 47 -2.910 8.525 -7.156 1.00 15.00 H new ATOM 0 HB VAL A 47 -4.663 10.913 -6.876 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -6.406 10.101 -8.273 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -4.971 10.573 -9.213 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -5.325 8.852 -8.934 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -6.079 9.099 -5.995 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -4.914 7.899 -6.603 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -4.441 9.019 -5.304 1.00 15.00 H new ATOM 736 N SER A 48 -2.281 10.663 -9.464 1.00 15.00 N ATOM 737 CA SER A 48 -1.914 10.660 -10.871 1.00 15.00 C ATOM 738 C SER A 48 -0.909 9.540 -11.117 1.00 15.00 C ATOM 739 O SER A 48 -0.909 8.918 -12.178 1.00 15.00 O ATOM 740 CB SER A 48 -1.358 12.014 -11.315 1.00 15.00 C ATOM 741 OG SER A 48 -2.270 13.060 -11.027 1.00 15.00 O ATOM 0 H SER A 48 -2.155 11.548 -8.973 1.00 15.00 H new ATOM 0 HA SER A 48 -2.808 10.483 -11.470 1.00 15.00 H new ATOM 0 HB2 SER A 48 -0.411 12.204 -10.811 1.00 15.00 H new ATOM 0 HB3 SER A 48 -1.151 11.992 -12.385 1.00 15.00 H new ATOM 0 HG SER A 48 -1.890 13.915 -11.319 1.00 15.00 H new ATOM 747 N GLN A 49 -0.107 9.231 -10.095 1.00 15.00 N ATOM 748 CA GLN A 49 0.826 8.118 -10.194 1.00 15.00 C ATOM 749 C GLN A 49 -0.013 6.868 -10.407 1.00 15.00 C ATOM 750 O GLN A 49 0.285 6.022 -11.247 1.00 15.00 O ATOM 751 CB GLN A 49 1.667 7.990 -8.919 1.00 15.00 C ATOM 752 CG GLN A 49 2.286 9.299 -8.460 1.00 15.00 C ATOM 753 CD GLN A 49 3.700 9.487 -8.972 1.00 15.00 C ATOM 754 OE1 GLN A 49 4.393 8.518 -9.284 1.00 15.00 O ATOM 755 NE2 GLN A 49 4.135 10.738 -9.063 1.00 15.00 N ATOM 0 H GLN A 49 -0.088 9.730 -9.205 1.00 15.00 H new ATOM 0 HA GLN A 49 1.524 8.271 -11.017 1.00 15.00 H new ATOM 0 HB2 GLN A 49 1.040 7.595 -8.119 1.00 15.00 H new ATOM 0 HB3 GLN A 49 2.461 7.263 -9.090 1.00 15.00 H new ATOM 0 HG2 GLN A 49 1.667 10.129 -8.801 1.00 15.00 H new ATOM 0 HG3 GLN A 49 2.291 9.332 -7.371 1.00 15.00 H new ATOM 0 HE21 GLN A 49 3.526 11.511 -8.793 1.00 15.00 H new ATOM 0 HE22 GLN A 49 5.078 10.927 -9.403 1.00 15.00 H new ATOM 764 N VAL A 50 -1.113 6.823 -9.659 1.00 15.00 N ATOM 765 CA VAL A 50 -2.095 5.763 -9.748 1.00 15.00 C ATOM 766 C VAL A 50 -3.024 6.067 -10.924 1.00 15.00 C ATOM 767 O VAL A 50 -3.088 5.313 -11.891 1.00 15.00 O ATOM 768 CB VAL A 50 -2.915 5.680 -8.439 1.00 15.00 C ATOM 769 CG1 VAL A 50 -4.019 4.640 -8.538 1.00 15.00 C ATOM 770 CG2 VAL A 50 -2.001 5.393 -7.255 1.00 15.00 C ATOM 0 H VAL A 50 -1.344 7.535 -8.966 1.00 15.00 H new ATOM 0 HA VAL A 50 -1.594 4.807 -9.899 1.00 15.00 H new ATOM 0 HB VAL A 50 -3.392 6.647 -8.281 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -4.575 4.609 -7.601 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -4.695 4.903 -9.352 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -3.580 3.661 -8.733 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -2.594 5.338 -6.342 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -1.489 4.444 -7.413 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -1.265 6.192 -7.162 1.00 15.00 H new ATOM 780 N SER A 51 -3.718 7.207 -10.835 1.00 15.00 N ATOM 781 CA SER A 51 -4.628 7.663 -11.882 1.00 15.00 C ATOM 782 C SER A 51 -4.095 7.343 -13.277 1.00 15.00 C ATOM 783 O SER A 51 -4.817 6.819 -14.127 1.00 15.00 O ATOM 784 CB SER A 51 -4.867 9.171 -11.747 1.00 15.00 C ATOM 785 OG SER A 51 -4.399 9.879 -12.884 1.00 15.00 O ATOM 0 H SER A 51 -3.662 7.836 -10.034 1.00 15.00 H new ATOM 0 HA SER A 51 -5.570 7.130 -11.757 1.00 15.00 H new ATOM 0 HB2 SER A 51 -5.932 9.360 -11.613 1.00 15.00 H new ATOM 0 HB3 SER A 51 -4.363 9.541 -10.854 1.00 15.00 H new ATOM 0 HG SER A 51 -4.569 10.837 -12.766 1.00 15.00 H new ATOM 791 N ASN A 52 -2.831 7.670 -13.503 1.00 15.00 N ATOM 792 CA ASN A 52 -2.196 7.430 -14.797 1.00 15.00 C ATOM 793 C ASN A 52 -1.839 5.956 -14.994 1.00 15.00 C ATOM 794 O ASN A 52 -2.049 5.397 -16.070 1.00 15.00 O ATOM 795 CB ASN A 52 -0.940 8.291 -14.939 1.00 15.00 C ATOM 796 CG ASN A 52 -0.689 8.715 -16.372 1.00 15.00 C ATOM 797 OD1 ASN A 52 0.282 8.287 -16.997 1.00 15.00 O ATOM 798 ND2 ASN A 52 -1.566 9.560 -16.901 1.00 15.00 N ATOM 0 H ASN A 52 -2.222 8.103 -12.809 1.00 15.00 H new ATOM 0 HA ASN A 52 -2.916 7.705 -15.568 1.00 15.00 H new ATOM 0 HB2 ASN A 52 -1.038 9.178 -14.313 1.00 15.00 H new ATOM 0 HB3 ASN A 52 -0.078 7.735 -14.571 1.00 15.00 H new ATOM 0 HD21 ASN A 52 -1.450 9.880 -17.862 1.00 15.00 H new ATOM 0 HD22 ASN A 52 -2.356 9.889 -16.346 1.00 15.00 H new ATOM 805 N TRP A 53 -1.286 5.334 -13.955 1.00 15.00 N ATOM 806 CA TRP A 53 -0.883 3.927 -14.020 1.00 15.00 C ATOM 807 C TRP A 53 -1.977 3.049 -14.612 1.00 15.00 C ATOM 808 O TRP A 53 -1.744 2.301 -15.559 1.00 15.00 O ATOM 809 CB TRP A 53 -0.548 3.405 -12.626 1.00 15.00 C ATOM 810 CG TRP A 53 0.072 2.040 -12.634 1.00 15.00 C ATOM 811 CD1 TRP A 53 1.402 1.741 -12.550 1.00 15.00 C ATOM 812 CD2 TRP A 53 -0.616 0.788 -12.732 1.00 15.00 C ATOM 813 NE1 TRP A 53 1.582 0.379 -12.587 1.00 15.00 N ATOM 814 CE2 TRP A 53 0.358 -0.228 -12.699 1.00 15.00 C ATOM 815 CE3 TRP A 53 -1.962 0.426 -12.842 1.00 15.00 C ATOM 816 CZ2 TRP A 53 0.028 -1.580 -12.773 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.288 -0.915 -12.916 1.00 15.00 C ATOM 818 CH2 TRP A 53 -1.296 -1.903 -12.880 1.00 15.00 C ATOM 0 H TRP A 53 -1.106 5.781 -13.056 1.00 15.00 H new ATOM 0 HA TRP A 53 -0.006 3.880 -14.665 1.00 15.00 H new ATOM 0 HB2 TRP A 53 0.134 4.103 -12.139 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -1.459 3.379 -12.027 1.00 15.00 H new ATOM 0 HD1 TRP A 53 2.196 2.468 -12.467 1.00 15.00 H new ATOM 0 HE1 TRP A 53 2.480 -0.102 -12.539 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -2.734 1.181 -12.869 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 0.790 -2.345 -12.747 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.324 -1.206 -13.003 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -1.583 -2.942 -12.938 1.00 15.00 H new ATOM 829 N PHE A 54 -3.161 3.131 -14.028 1.00 15.00 N ATOM 830 CA PHE A 54 -4.285 2.325 -14.475 1.00 15.00 C ATOM 831 C PHE A 54 -4.787 2.789 -15.832 1.00 15.00 C ATOM 832 O PHE A 54 -5.310 2.002 -16.614 1.00 15.00 O ATOM 833 CB PHE A 54 -5.416 2.366 -13.445 1.00 15.00 C ATOM 834 CG PHE A 54 -4.993 1.883 -12.088 1.00 15.00 C ATOM 835 CD1 PHE A 54 -4.059 2.593 -11.356 1.00 15.00 C ATOM 836 CD2 PHE A 54 -5.516 0.721 -11.550 1.00 15.00 C ATOM 837 CE1 PHE A 54 -3.652 2.163 -10.116 1.00 15.00 C ATOM 838 CE2 PHE A 54 -5.114 0.279 -10.304 1.00 15.00 C ATOM 839 CZ PHE A 54 -4.180 1.001 -9.584 1.00 15.00 C ATOM 0 H PHE A 54 -3.369 3.748 -13.243 1.00 15.00 H new ATOM 0 HA PHE A 54 -3.941 1.296 -14.577 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -5.787 3.388 -13.361 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.245 1.754 -13.800 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -3.642 3.501 -11.766 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -6.245 0.154 -12.109 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -2.922 2.731 -9.559 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -5.529 -0.629 -9.893 1.00 15.00 H new ATOM 0 HZ PHE A 54 -3.864 0.659 -8.610 1.00 15.00 H new ATOM 849 N GLY A 55 -4.620 4.073 -16.108 1.00 15.00 N ATOM 850 CA GLY A 55 -5.062 4.616 -17.380 1.00 15.00 C ATOM 851 C GLY A 55 -4.589 3.787 -18.563 1.00 15.00 C ATOM 852 O GLY A 55 -5.394 3.358 -19.390 1.00 15.00 O ATOM 0 H GLY A 55 -4.188 4.749 -15.478 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -6.151 4.669 -17.390 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -4.692 5.636 -17.484 1.00 15.00 H new ATOM 856 N ASN A 56 -3.279 3.568 -18.645 1.00 15.00 N ATOM 857 CA ASN A 56 -2.695 2.790 -19.736 1.00 15.00 C ATOM 858 C ASN A 56 -2.459 1.337 -19.333 1.00 15.00 C ATOM 859 O ASN A 56 -2.858 0.413 -20.042 1.00 15.00 O ATOM 860 CB ASN A 56 -1.378 3.424 -20.190 1.00 15.00 C ATOM 861 CG ASN A 56 -0.457 3.738 -19.028 1.00 15.00 C ATOM 862 OD1 ASN A 56 -0.862 4.367 -18.051 1.00 15.00 O ATOM 863 ND2 ASN A 56 0.794 3.300 -19.130 1.00 15.00 N ATOM 0 H ASN A 56 -2.601 3.918 -17.969 1.00 15.00 H new ATOM 0 HA ASN A 56 -3.407 2.796 -20.561 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -0.871 2.749 -20.879 1.00 15.00 H new ATOM 0 HB3 ASN A 56 -1.590 4.341 -20.740 1.00 15.00 H new ATOM 0 HD21 ASN A 56 1.461 3.482 -18.380 1.00 15.00 H new ATOM 0 HD22 ASN A 56 1.087 2.782 -19.958 1.00 15.00 H new ATOM 870 N LYS A 57 -1.790 1.139 -18.199 1.00 15.00 N ATOM 871 CA LYS A 57 -1.480 -0.204 -17.711 1.00 15.00 C ATOM 872 C LYS A 57 -2.720 -1.097 -17.660 1.00 15.00 C ATOM 873 O LYS A 57 -2.605 -2.322 -17.654 1.00 15.00 O ATOM 874 CB LYS A 57 -0.829 -0.133 -16.329 1.00 15.00 C ATOM 875 CG LYS A 57 0.169 -1.252 -16.071 1.00 15.00 C ATOM 876 CD LYS A 57 1.558 -0.707 -15.786 1.00 15.00 C ATOM 877 CE LYS A 57 2.458 -1.766 -15.169 1.00 15.00 C ATOM 878 NZ LYS A 57 3.568 -1.164 -14.379 1.00 15.00 N ATOM 0 H LYS A 57 -1.452 1.892 -17.600 1.00 15.00 H new ATOM 0 HA LYS A 57 -0.780 -0.650 -18.418 1.00 15.00 H new ATOM 0 HB2 LYS A 57 -0.323 0.826 -16.223 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -1.608 -0.168 -15.567 1.00 15.00 H new ATOM 0 HG2 LYS A 57 -0.167 -1.853 -15.226 1.00 15.00 H new ATOM 0 HG3 LYS A 57 0.207 -1.913 -16.937 1.00 15.00 H new ATOM 0 HD2 LYS A 57 2.004 -0.344 -16.712 1.00 15.00 H new ATOM 0 HD3 LYS A 57 1.484 0.146 -15.112 1.00 15.00 H new ATOM 0 HE2 LYS A 57 1.865 -2.415 -14.525 1.00 15.00 H new ATOM 0 HE3 LYS A 57 2.873 -2.393 -15.958 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 4.479 -1.406 -14.820 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 3.458 -0.130 -14.357 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 3.544 -1.535 -13.408 1.00 15.00 H new