USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=13 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 Set 1.1: A 27 SER OG : rot 74:sc= 1.1 USER MOD Set 1.2: A 28 ASN : amide:sc= 0.601 K(o=1.7,f=-0.64) USER MOD Single : A 13 GLN :FLIP amide:sc= -0.181 F(o=-1.2,f=-0.18) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -2.72! C(o=-2.7!,f=-2.9!) 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 106:sc= 0.484 USER MOD Single : A 25 HIS : no HD1:sc= -0.415 X(o=-0.42,f=0.044) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -171:sc=-0.00408 (180deg=-0.0967) USER MOD Single : A 43 CYS SG : rot 11:sc= -2.49 USER MOD Single : A 46 THR OG1 : rot 180:sc= -4.69! USER MOD Single : A 48 SER OG : rot 180:sc= 0.0319 USER MOD Single : A 49 GLN : amide:sc= -2.26 K(o=-2.3,f=-5.6!) USER MOD Single : A 51 SER OG : rot -170:sc= -1.05 USER MOD Single : A 52 ASN : amide:sc= -0.644 K(o=-0.64,f=-1.3) USER MOD Single : A 56 ASN : amide:sc= -0.943 K(o=-0.94,f=-7.7!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 7.633 0.026 -5.188 1.00 15.00 N ATOM 187 CA GLN A 13 6.999 -1.178 -4.675 1.00 15.00 C ATOM 188 C GLN A 13 5.477 -1.100 -4.803 1.00 15.00 C ATOM 189 O GLN A 13 4.813 -2.112 -5.036 1.00 15.00 O ATOM 190 CB GLN A 13 7.439 -1.429 -3.229 1.00 15.00 C ATOM 191 CG GLN A 13 6.334 -1.259 -2.222 1.00 15.00 C ATOM 192 CD GLN A 13 5.663 -2.570 -1.855 1.00 15.00 C ATOM 193 OE1 GLN A 13 5.516 -3.460 -2.834 1.00 15.00 O flip ATOM 194 NE2 GLN A 13 5.282 -2.781 -0.704 1.00 15.00 N flip ATOM 0 HA GLN A 13 7.322 -2.027 -5.277 1.00 15.00 H new ATOM 0 HB2 GLN A 13 7.838 -2.440 -3.150 1.00 15.00 H new ATOM 0 HB3 GLN A 13 8.252 -0.746 -2.982 1.00 15.00 H new ATOM 0 HG2 GLN A 13 6.738 -0.799 -1.320 1.00 15.00 H new ATOM 0 HG3 GLN A 13 5.587 -0.574 -2.622 1.00 15.00 H new ATOM 0 HE21 GLN A 13 5.415 -2.070 0.016 1.00 15.00 H new ATOM 0 HE22 GLN A 13 4.833 -3.667 -0.470 1.00 15.00 H new ATOM 203 N ALA A 14 4.925 0.102 -4.658 1.00 15.00 N ATOM 204 CA ALA A 14 3.483 0.291 -4.771 1.00 15.00 C ATOM 205 C ALA A 14 2.962 -0.373 -6.037 1.00 15.00 C ATOM 206 O ALA A 14 1.837 -0.868 -6.079 1.00 15.00 O ATOM 207 CB ALA A 14 3.140 1.771 -4.764 1.00 15.00 C ATOM 0 H ALA A 14 5.451 0.954 -4.463 1.00 15.00 H new ATOM 0 HA ALA A 14 3.002 -0.177 -3.912 1.00 15.00 H new ATOM 0 HB1 ALA A 14 2.060 1.895 -4.849 1.00 15.00 H new ATOM 0 HB2 ALA A 14 3.484 2.220 -3.832 1.00 15.00 H new ATOM 0 HB3 ALA A 14 3.629 2.262 -5.606 1.00 15.00 H new ATOM 213 N THR A 15 3.805 -0.396 -7.062 1.00 15.00 N ATOM 214 CA THR A 15 3.461 -1.018 -8.332 1.00 15.00 C ATOM 215 C THR A 15 3.004 -2.453 -8.104 1.00 15.00 C ATOM 216 O THR A 15 2.167 -2.976 -8.836 1.00 15.00 O ATOM 217 CB THR A 15 4.682 -0.990 -9.254 1.00 15.00 C ATOM 218 OG1 THR A 15 4.592 0.082 -10.176 1.00 15.00 O ATOM 219 CG2 THR A 15 4.889 -2.264 -10.049 1.00 15.00 C ATOM 0 H THR A 15 4.739 0.013 -7.036 1.00 15.00 H new ATOM 0 HA THR A 15 2.645 -0.466 -8.799 1.00 15.00 H new ATOM 0 HB THR A 15 5.532 -0.870 -8.582 1.00 15.00 H new ATOM 0 HG1 THR A 15 5.383 0.083 -10.755 1.00 15.00 H new ATOM 0 HG21 THR A 15 5.774 -2.161 -10.677 1.00 15.00 H new ATOM 0 HG22 THR A 15 5.024 -3.102 -9.365 1.00 15.00 H new ATOM 0 HG23 THR A 15 4.018 -2.446 -10.678 1.00 15.00 H new ATOM 227 N GLU A 16 3.553 -3.072 -7.067 1.00 15.00 N ATOM 228 CA GLU A 16 3.193 -4.441 -6.722 1.00 15.00 C ATOM 229 C GLU A 16 1.825 -4.436 -6.073 1.00 15.00 C ATOM 230 O GLU A 16 1.023 -5.348 -6.257 1.00 15.00 O ATOM 231 CB GLU A 16 4.229 -5.049 -5.774 1.00 15.00 C ATOM 232 CG GLU A 16 5.499 -5.504 -6.474 1.00 15.00 C ATOM 233 CD GLU A 16 6.634 -5.774 -5.505 1.00 15.00 C ATOM 234 OE1 GLU A 16 6.495 -6.693 -4.670 1.00 15.00 O ATOM 235 OE2 GLU A 16 7.660 -5.067 -5.581 1.00 15.00 O ATOM 0 H GLU A 16 4.248 -2.649 -6.451 1.00 15.00 H new ATOM 0 HA GLU A 16 3.170 -5.049 -7.626 1.00 15.00 H new ATOM 0 HB2 GLU A 16 4.487 -4.314 -5.012 1.00 15.00 H new ATOM 0 HB3 GLU A 16 3.783 -5.900 -5.259 1.00 15.00 H new ATOM 0 HG2 GLU A 16 5.291 -6.409 -7.045 1.00 15.00 H new ATOM 0 HG3 GLU A 16 5.809 -4.741 -7.188 1.00 15.00 H new ATOM 242 N ILE A 17 1.570 -3.371 -5.331 1.00 15.00 N ATOM 243 CA ILE A 17 0.304 -3.175 -4.656 1.00 15.00 C ATOM 244 C ILE A 17 -0.773 -2.833 -5.676 1.00 15.00 C ATOM 245 O ILE A 17 -1.900 -3.324 -5.610 1.00 15.00 O ATOM 246 CB ILE A 17 0.446 -2.027 -3.634 1.00 15.00 C ATOM 247 CG1 ILE A 17 1.066 -2.517 -2.316 1.00 15.00 C ATOM 248 CG2 ILE A 17 -0.894 -1.351 -3.377 1.00 15.00 C ATOM 249 CD1 ILE A 17 1.233 -4.020 -2.219 1.00 15.00 C ATOM 0 H ILE A 17 2.240 -2.617 -5.181 1.00 15.00 H new ATOM 0 HA ILE A 17 0.020 -4.090 -4.136 1.00 15.00 H new ATOM 0 HB ILE A 17 1.123 -1.291 -4.068 1.00 15.00 H new ATOM 0 HG12 ILE A 17 2.042 -2.047 -2.192 1.00 15.00 H new ATOM 0 HG13 ILE A 17 0.442 -2.180 -1.488 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -0.763 -0.547 -2.653 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -1.279 -0.940 -4.310 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -1.601 -2.082 -2.983 1.00 15.00 H new ATOM 0 HD11 ILE A 17 1.677 -4.275 -1.257 1.00 15.00 H new ATOM 0 HD12 ILE A 17 0.259 -4.501 -2.308 1.00 15.00 H new ATOM 0 HD13 ILE A 17 1.883 -4.366 -3.022 1.00 15.00 H new ATOM 261 N LEU A 18 -0.396 -1.990 -6.623 1.00 15.00 N ATOM 262 CA LEU A 18 -1.287 -1.557 -7.684 1.00 15.00 C ATOM 263 C LEU A 18 -1.479 -2.671 -8.702 1.00 15.00 C ATOM 264 O LEU A 18 -2.598 -2.951 -9.134 1.00 15.00 O ATOM 265 CB LEU A 18 -0.690 -0.332 -8.363 1.00 15.00 C ATOM 266 CG LEU A 18 -0.432 0.858 -7.431 1.00 15.00 C ATOM 267 CD1 LEU A 18 0.268 1.992 -8.170 1.00 15.00 C ATOM 268 CD2 LEU A 18 -1.738 1.339 -6.821 1.00 15.00 C ATOM 0 H LEU A 18 0.539 -1.586 -6.677 1.00 15.00 H new ATOM 0 HA LEU A 18 -2.259 -1.307 -7.259 1.00 15.00 H new ATOM 0 HB2 LEU A 18 0.251 -0.617 -8.834 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -1.361 -0.012 -9.160 1.00 15.00 H new ATOM 0 HG LEU A 18 0.228 0.528 -6.629 1.00 15.00 H new ATOM 0 HD11 LEU A 18 0.438 2.822 -7.485 1.00 15.00 H new ATOM 0 HD12 LEU A 18 1.224 1.639 -8.557 1.00 15.00 H new ATOM 0 HD13 LEU A 18 -0.357 2.327 -8.998 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -1.542 2.184 -6.161 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -2.418 1.648 -7.615 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -2.192 0.530 -6.249 1.00 15.00 H new ATOM 280 N ASN A 19 -0.375 -3.312 -9.072 1.00 15.00 N ATOM 281 CA ASN A 19 -0.413 -4.408 -10.031 1.00 15.00 C ATOM 282 C ASN A 19 -1.153 -5.590 -9.431 1.00 15.00 C ATOM 283 O ASN A 19 -2.009 -6.196 -10.077 1.00 15.00 O ATOM 284 CB ASN A 19 1.003 -4.823 -10.435 1.00 15.00 C ATOM 285 CG ASN A 19 1.013 -5.783 -11.608 1.00 15.00 C ATOM 286 OD1 ASN A 19 0.316 -5.574 -12.601 1.00 15.00 O ATOM 287 ND2 ASN A 19 1.804 -6.843 -11.499 1.00 15.00 N ATOM 0 H ASN A 19 0.557 -3.091 -8.722 1.00 15.00 H new ATOM 0 HA ASN A 19 -0.938 -4.071 -10.925 1.00 15.00 H new ATOM 0 HB2 ASN A 19 1.579 -3.934 -10.692 1.00 15.00 H new ATOM 0 HB3 ASN A 19 1.499 -5.289 -9.584 1.00 15.00 H new ATOM 0 HD21 ASN A 19 1.851 -7.524 -12.257 1.00 15.00 H new ATOM 0 HD22 ASN A 19 2.365 -6.977 -10.657 1.00 15.00 H new ATOM 294 N GLU A 20 -0.835 -5.899 -8.180 1.00 15.00 N ATOM 295 CA GLU A 20 -1.488 -6.993 -7.484 1.00 15.00 C ATOM 296 C GLU A 20 -2.942 -6.633 -7.215 1.00 15.00 C ATOM 297 O GLU A 20 -3.803 -7.509 -7.140 1.00 15.00 O ATOM 298 CB GLU A 20 -0.771 -7.307 -6.170 1.00 15.00 C ATOM 299 CG GLU A 20 -1.313 -8.536 -5.460 1.00 15.00 C ATOM 300 CD GLU A 20 -0.259 -9.238 -4.625 1.00 15.00 C ATOM 301 OE1 GLU A 20 0.246 -8.620 -3.664 1.00 15.00 O ATOM 302 OE2 GLU A 20 0.061 -10.405 -4.933 1.00 15.00 O ATOM 0 H GLU A 20 -0.130 -5.407 -7.630 1.00 15.00 H new ATOM 0 HA GLU A 20 -1.446 -7.882 -8.114 1.00 15.00 H new ATOM 0 HB2 GLU A 20 0.290 -7.452 -6.371 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -0.855 -6.447 -5.505 1.00 15.00 H new ATOM 0 HG2 GLU A 20 -2.144 -8.244 -4.819 1.00 15.00 H new ATOM 0 HG3 GLU A 20 -1.710 -9.233 -6.199 1.00 15.00 H new ATOM 309 N TYR A 21 -3.215 -5.333 -7.078 1.00 15.00 N ATOM 310 CA TYR A 21 -4.578 -4.880 -6.829 1.00 15.00 C ATOM 311 C TYR A 21 -5.381 -4.845 -8.125 1.00 15.00 C ATOM 312 O TYR A 21 -6.557 -5.206 -8.149 1.00 15.00 O ATOM 313 CB TYR A 21 -4.583 -3.493 -6.184 1.00 15.00 C ATOM 314 CG TYR A 21 -5.975 -2.933 -5.994 1.00 15.00 C ATOM 315 CD1 TYR A 21 -6.890 -3.572 -5.168 1.00 15.00 C ATOM 316 CD2 TYR A 21 -6.377 -1.774 -6.646 1.00 15.00 C ATOM 317 CE1 TYR A 21 -8.167 -3.072 -4.996 1.00 15.00 C ATOM 318 CE2 TYR A 21 -7.653 -1.267 -6.477 1.00 15.00 C ATOM 319 CZ TYR A 21 -8.543 -1.919 -5.651 1.00 15.00 C ATOM 320 OH TYR A 21 -9.813 -1.419 -5.481 1.00 15.00 O ATOM 0 H TYR A 21 -2.520 -4.589 -7.135 1.00 15.00 H new ATOM 0 HA TYR A 21 -5.042 -5.589 -6.143 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -4.084 -3.547 -5.216 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -4.004 -2.808 -6.804 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -6.599 -4.475 -4.651 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -5.683 -1.261 -7.295 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -8.867 -3.582 -4.351 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -7.950 -0.364 -6.990 1.00 15.00 H new ATOM 0 HH TYR A 21 -9.916 -0.601 -6.011 1.00 15.00 H new ATOM 330 N PHE A 22 -4.738 -4.400 -9.196 1.00 15.00 N ATOM 331 CA PHE A 22 -5.387 -4.307 -10.497 1.00 15.00 C ATOM 332 C PHE A 22 -5.649 -5.691 -11.086 1.00 15.00 C ATOM 333 O PHE A 22 -6.795 -6.058 -11.349 1.00 15.00 O ATOM 334 CB PHE A 22 -4.518 -3.483 -11.451 1.00 15.00 C ATOM 335 CG PHE A 22 -4.906 -3.625 -12.895 1.00 15.00 C ATOM 336 CD1 PHE A 22 -6.119 -3.137 -13.347 1.00 15.00 C ATOM 337 CD2 PHE A 22 -4.061 -4.254 -13.794 1.00 15.00 C ATOM 338 CE1 PHE A 22 -6.485 -3.271 -14.673 1.00 15.00 C ATOM 339 CE2 PHE A 22 -4.421 -4.394 -15.120 1.00 15.00 C ATOM 340 CZ PHE A 22 -5.635 -3.902 -15.560 1.00 15.00 C ATOM 0 H PHE A 22 -3.764 -4.097 -9.189 1.00 15.00 H new ATOM 0 HA PHE A 22 -6.349 -3.813 -10.364 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -4.580 -2.432 -11.169 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -3.477 -3.784 -11.332 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -6.788 -2.646 -12.656 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -3.111 -4.639 -13.455 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -7.433 -2.883 -15.015 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -3.755 -4.887 -15.812 1.00 15.00 H new ATOM 0 HZ PHE A 22 -5.919 -4.011 -16.596 1.00 15.00 H new ATOM 350 N TYR A 23 -4.580 -6.451 -11.296 1.00 15.00 N ATOM 351 CA TYR A 23 -4.685 -7.791 -11.860 1.00 15.00 C ATOM 352 C TYR A 23 -5.748 -8.611 -11.129 1.00 15.00 C ATOM 353 O TYR A 23 -6.762 -8.983 -11.713 1.00 15.00 O ATOM 354 CB TYR A 23 -3.336 -8.504 -11.774 1.00 15.00 C ATOM 355 CG TYR A 23 -2.472 -8.321 -13.002 1.00 15.00 C ATOM 356 CD1 TYR A 23 -1.961 -7.074 -13.336 1.00 15.00 C ATOM 357 CD2 TYR A 23 -2.165 -9.398 -13.825 1.00 15.00 C ATOM 358 CE1 TYR A 23 -1.170 -6.904 -14.457 1.00 15.00 C ATOM 359 CE2 TYR A 23 -1.374 -9.236 -14.946 1.00 15.00 C ATOM 360 CZ TYR A 23 -0.879 -7.987 -15.257 1.00 15.00 C ATOM 361 OH TYR A 23 -0.092 -7.821 -16.374 1.00 15.00 O ATOM 0 H TYR A 23 -3.626 -6.160 -11.083 1.00 15.00 H new ATOM 0 HA TYR A 23 -4.979 -7.696 -12.905 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.795 -8.136 -10.902 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.507 -9.569 -11.617 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.185 -6.223 -12.710 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -2.551 -10.377 -13.584 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -0.782 -5.927 -14.704 1.00 15.00 H new ATOM 0 HE2 TYR A 23 -1.145 -10.083 -15.575 1.00 15.00 H new ATOM 0 HH TYR A 23 0.018 -8.683 -16.828 1.00 15.00 H new ATOM 371 N SER A 24 -5.511 -8.869 -9.842 1.00 15.00 N ATOM 372 CA SER A 24 -6.448 -9.612 -9.000 1.00 15.00 C ATOM 373 C SER A 24 -7.873 -9.225 -9.340 1.00 15.00 C ATOM 374 O SER A 24 -8.793 -10.043 -9.333 1.00 15.00 O ATOM 375 CB SER A 24 -6.169 -9.338 -7.521 1.00 15.00 C ATOM 376 OG SER A 24 -5.042 -10.070 -7.070 1.00 15.00 O ATOM 0 H SER A 24 -4.666 -8.569 -9.355 1.00 15.00 H new ATOM 0 HA SER A 24 -6.315 -10.677 -9.188 1.00 15.00 H new ATOM 0 HB2 SER A 24 -5.998 -8.272 -7.372 1.00 15.00 H new ATOM 0 HB3 SER A 24 -7.043 -9.607 -6.927 1.00 15.00 H new ATOM 0 HG SER A 24 -4.282 -9.462 -6.953 1.00 15.00 H new ATOM 382 N HIS A 25 -8.020 -7.940 -9.607 1.00 15.00 N ATOM 383 CA HIS A 25 -9.289 -7.334 -9.925 1.00 15.00 C ATOM 384 C HIS A 25 -9.392 -7.017 -11.412 1.00 15.00 C ATOM 385 O HIS A 25 -9.981 -6.010 -11.807 1.00 15.00 O ATOM 386 CB HIS A 25 -9.402 -6.061 -9.109 1.00 15.00 C ATOM 387 CG HIS A 25 -9.699 -6.314 -7.669 1.00 15.00 C ATOM 388 ND1 HIS A 25 -10.839 -6.955 -7.240 1.00 15.00 N ATOM 389 CD2 HIS A 25 -8.983 -6.035 -6.553 1.00 15.00 C ATOM 390 CE1 HIS A 25 -10.812 -7.061 -5.926 1.00 15.00 C ATOM 391 NE2 HIS A 25 -9.698 -6.509 -5.484 1.00 15.00 N ATOM 0 H HIS A 25 -7.242 -7.280 -9.607 1.00 15.00 H new ATOM 0 HA HIS A 25 -10.099 -8.023 -9.687 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -8.470 -5.501 -9.189 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -10.187 -5.434 -9.531 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -8.028 -5.533 -6.513 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -11.573 -7.522 -5.314 1.00 15.00 H new ATOM 0 HE2 HIS A 25 -9.415 -6.445 -4.506 1.00 15.00 H new ATOM 400 N LEU A 26 -8.806 -7.879 -12.225 1.00 15.00 N ATOM 401 CA LEU A 26 -8.808 -7.706 -13.670 1.00 15.00 C ATOM 402 C LEU A 26 -10.205 -7.918 -14.256 1.00 15.00 C ATOM 403 O LEU A 26 -10.450 -7.600 -15.420 1.00 15.00 O ATOM 404 CB LEU A 26 -7.797 -8.670 -14.294 1.00 15.00 C ATOM 405 CG LEU A 26 -8.018 -9.013 -15.766 1.00 15.00 C ATOM 406 CD1 LEU A 26 -7.795 -7.790 -16.641 1.00 15.00 C ATOM 407 CD2 LEU A 26 -7.092 -10.143 -16.174 1.00 15.00 C ATOM 0 H LEU A 26 -8.317 -8.715 -11.905 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.518 -6.681 -13.903 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -6.801 -8.240 -14.187 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -7.807 -9.597 -13.720 1.00 15.00 H new ATOM 0 HG LEU A 26 -9.049 -9.338 -15.902 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -7.957 -8.056 -17.686 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -8.494 -7.005 -16.353 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -6.774 -7.432 -16.512 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -7.253 -10.384 -17.225 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -6.057 -9.836 -16.027 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -7.300 -11.022 -15.564 1.00 15.00 H new ATOM 419 N SER A 27 -11.121 -8.440 -13.446 1.00 15.00 N ATOM 420 CA SER A 27 -12.490 -8.670 -13.894 1.00 15.00 C ATOM 421 C SER A 27 -13.280 -7.366 -13.865 1.00 15.00 C ATOM 422 O SER A 27 -14.169 -7.143 -14.688 1.00 15.00 O ATOM 423 CB SER A 27 -13.171 -9.717 -13.010 1.00 15.00 C ATOM 424 OG SER A 27 -13.013 -9.408 -11.636 1.00 15.00 O ATOM 0 H SER A 27 -10.941 -8.711 -12.479 1.00 15.00 H new ATOM 0 HA SER A 27 -12.462 -9.042 -14.918 1.00 15.00 H new ATOM 0 HB2 SER A 27 -14.232 -9.769 -13.254 1.00 15.00 H new ATOM 0 HB3 SER A 27 -12.748 -10.701 -13.215 1.00 15.00 H new ATOM 0 HG SER A 27 -13.594 -8.654 -11.401 1.00 15.00 H new ATOM 430 N ASN A 28 -12.937 -6.504 -12.912 1.00 15.00 N ATOM 431 CA ASN A 28 -13.594 -5.210 -12.764 1.00 15.00 C ATOM 432 C ASN A 28 -12.635 -4.204 -12.131 1.00 15.00 C ATOM 433 O ASN A 28 -12.910 -3.649 -11.067 1.00 15.00 O ATOM 434 CB ASN A 28 -14.856 -5.347 -11.910 1.00 15.00 C ATOM 435 CG ASN A 28 -14.597 -6.082 -10.610 1.00 15.00 C ATOM 436 OD1 ASN A 28 -14.512 -7.310 -10.584 1.00 15.00 O ATOM 437 ND2 ASN A 28 -14.469 -5.332 -9.521 1.00 15.00 N ATOM 0 H ASN A 28 -12.203 -6.681 -12.227 1.00 15.00 H new ATOM 0 HA ASN A 28 -13.881 -4.850 -13.752 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -15.253 -4.356 -11.691 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -15.620 -5.878 -12.478 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -14.293 -5.771 -8.617 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -14.547 -4.317 -9.589 1.00 15.00 H new ATOM 444 N PRO A 29 -11.481 -3.969 -12.780 1.00 15.00 N ATOM 445 CA PRO A 29 -10.463 -3.043 -12.283 1.00 15.00 C ATOM 446 C PRO A 29 -10.757 -1.591 -12.638 1.00 15.00 C ATOM 447 O PRO A 29 -10.136 -1.024 -13.537 1.00 15.00 O ATOM 448 CB PRO A 29 -9.202 -3.514 -13.000 1.00 15.00 C ATOM 449 CG PRO A 29 -9.689 -4.059 -14.300 1.00 15.00 C ATOM 450 CD PRO A 29 -11.073 -4.603 -14.048 1.00 15.00 C ATOM 0 HA PRO A 29 -10.398 -3.055 -11.195 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -8.502 -2.692 -13.152 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -8.679 -4.276 -12.422 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -9.712 -3.280 -15.062 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -9.025 -4.843 -14.665 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -11.755 -4.349 -14.859 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -11.066 -5.690 -13.966 1.00 15.00 H new ATOM 458 N TYR A 30 -11.702 -0.990 -11.926 1.00 15.00 N ATOM 459 CA TYR A 30 -12.065 0.400 -12.170 1.00 15.00 C ATOM 460 C TYR A 30 -12.149 1.171 -10.856 1.00 15.00 C ATOM 461 O TYR A 30 -13.214 1.657 -10.474 1.00 15.00 O ATOM 462 CB TYR A 30 -13.393 0.480 -12.927 1.00 15.00 C ATOM 463 CG TYR A 30 -13.222 0.534 -14.430 1.00 15.00 C ATOM 464 CD1 TYR A 30 -12.536 -0.467 -15.105 1.00 15.00 C ATOM 465 CD2 TYR A 30 -13.742 1.588 -15.172 1.00 15.00 C ATOM 466 CE1 TYR A 30 -12.370 -0.422 -16.476 1.00 15.00 C ATOM 467 CE2 TYR A 30 -13.580 1.641 -16.544 1.00 15.00 C ATOM 468 CZ TYR A 30 -12.894 0.635 -17.191 1.00 15.00 C ATOM 469 OH TYR A 30 -12.732 0.684 -18.556 1.00 15.00 O ATOM 0 H TYR A 30 -12.229 -1.441 -11.178 1.00 15.00 H new ATOM 0 HA TYR A 30 -11.289 0.856 -12.785 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -14.004 -0.385 -12.668 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -13.938 1.365 -12.598 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -12.125 -1.296 -14.548 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -14.281 2.378 -14.669 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -11.833 -1.209 -16.985 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -13.989 2.467 -17.107 1.00 15.00 H new ATOM 0 HH TYR A 30 -13.161 1.492 -18.908 1.00 15.00 H new ATOM 479 N PRO A 31 -11.013 1.293 -10.145 1.00 15.00 N ATOM 480 CA PRO A 31 -10.949 2.006 -8.867 1.00 15.00 C ATOM 481 C PRO A 31 -11.583 3.390 -8.940 1.00 15.00 C ATOM 482 O PRO A 31 -11.070 4.284 -9.613 1.00 15.00 O ATOM 483 CB PRO A 31 -9.447 2.123 -8.603 1.00 15.00 C ATOM 484 CG PRO A 31 -8.848 0.964 -9.318 1.00 15.00 C ATOM 485 CD PRO A 31 -9.701 0.740 -10.537 1.00 15.00 C ATOM 0 HA PRO A 31 -11.497 1.484 -8.083 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -9.051 3.067 -8.977 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -9.228 2.086 -7.536 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -7.815 1.170 -9.598 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -8.836 0.078 -8.683 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -9.295 1.250 -11.410 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -9.770 -0.318 -10.790 1.00 15.00 H new ATOM 493 N SER A 32 -12.700 3.562 -8.242 1.00 15.00 N ATOM 494 CA SER A 32 -13.400 4.840 -8.227 1.00 15.00 C ATOM 495 C SER A 32 -12.579 5.894 -7.493 1.00 15.00 C ATOM 496 O SER A 32 -11.453 5.633 -7.068 1.00 15.00 O ATOM 497 CB SER A 32 -14.769 4.687 -7.561 1.00 15.00 C ATOM 498 OG SER A 32 -15.811 4.730 -8.520 1.00 15.00 O ATOM 0 H SER A 32 -13.139 2.833 -7.680 1.00 15.00 H new ATOM 0 HA SER A 32 -13.541 5.165 -9.258 1.00 15.00 H new ATOM 0 HB2 SER A 32 -14.809 3.743 -7.018 1.00 15.00 H new ATOM 0 HB3 SER A 32 -14.911 5.482 -6.829 1.00 15.00 H new ATOM 0 HG SER A 32 -16.675 4.628 -8.069 1.00 15.00 H new ATOM 504 N GLU A 33 -13.148 7.087 -7.345 1.00 15.00 N ATOM 505 CA GLU A 33 -12.468 8.178 -6.659 1.00 15.00 C ATOM 506 C GLU A 33 -12.032 7.752 -5.260 1.00 15.00 C ATOM 507 O GLU A 33 -10.932 8.081 -4.815 1.00 15.00 O ATOM 508 CB GLU A 33 -13.381 9.400 -6.569 1.00 15.00 C ATOM 509 CG GLU A 33 -13.739 9.993 -7.923 1.00 15.00 C ATOM 510 CD GLU A 33 -13.341 11.452 -8.045 1.00 15.00 C ATOM 511 OE1 GLU A 33 -13.254 12.132 -7.001 1.00 15.00 O ATOM 512 OE2 GLU A 33 -13.117 11.914 -9.184 1.00 15.00 O ATOM 0 H GLU A 33 -14.078 7.321 -7.691 1.00 15.00 H new ATOM 0 HA GLU A 33 -11.580 8.438 -7.235 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -14.298 9.121 -6.050 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -12.893 10.164 -5.964 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -13.247 9.419 -8.708 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -14.813 9.898 -8.084 1.00 15.00 H new ATOM 519 N GLU A 34 -12.900 7.016 -4.574 1.00 15.00 N ATOM 520 CA GLU A 34 -12.604 6.541 -3.227 1.00 15.00 C ATOM 521 C GLU A 34 -11.537 5.451 -3.251 1.00 15.00 C ATOM 522 O GLU A 34 -10.835 5.236 -2.263 1.00 15.00 O ATOM 523 CB GLU A 34 -13.875 6.012 -2.560 1.00 15.00 C ATOM 524 CG GLU A 34 -13.767 5.903 -1.048 1.00 15.00 C ATOM 525 CD GLU A 34 -14.636 4.798 -0.480 1.00 15.00 C ATOM 526 OE1 GLU A 34 -15.844 5.039 -0.276 1.00 15.00 O ATOM 527 OE2 GLU A 34 -14.107 3.693 -0.238 1.00 15.00 O ATOM 0 H GLU A 34 -13.814 6.735 -4.929 1.00 15.00 H new ATOM 0 HA GLU A 34 -12.221 7.383 -2.650 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -14.708 6.670 -2.810 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -14.110 5.030 -2.971 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -12.728 5.720 -0.774 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -14.053 6.853 -0.597 1.00 15.00 H new ATOM 534 N ALA A 35 -11.419 4.764 -4.383 1.00 15.00 N ATOM 535 CA ALA A 35 -10.439 3.699 -4.533 1.00 15.00 C ATOM 536 C ALA A 35 -9.069 4.265 -4.881 1.00 15.00 C ATOM 537 O ALA A 35 -8.084 3.996 -4.194 1.00 15.00 O ATOM 538 CB ALA A 35 -10.891 2.711 -5.597 1.00 15.00 C ATOM 0 H ALA A 35 -11.992 4.928 -5.211 1.00 15.00 H new ATOM 0 HA ALA A 35 -10.357 3.175 -3.581 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -10.148 1.920 -5.698 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -11.847 2.276 -5.307 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -11.002 3.228 -6.550 1.00 15.00 H new ATOM 544 N LYS A 36 -9.012 5.055 -5.951 1.00 15.00 N ATOM 545 CA LYS A 36 -7.758 5.661 -6.382 1.00 15.00 C ATOM 546 C LYS A 36 -7.124 6.441 -5.238 1.00 15.00 C ATOM 547 O LYS A 36 -5.918 6.358 -5.009 1.00 15.00 O ATOM 548 CB LYS A 36 -7.990 6.576 -7.586 1.00 15.00 C ATOM 549 CG LYS A 36 -8.983 7.695 -7.325 1.00 15.00 C ATOM 550 CD LYS A 36 -8.277 8.987 -6.952 1.00 15.00 C ATOM 551 CE LYS A 36 -9.268 10.105 -6.673 1.00 15.00 C ATOM 552 NZ LYS A 36 -9.851 10.655 -7.928 1.00 15.00 N ATOM 0 H LYS A 36 -9.817 5.289 -6.532 1.00 15.00 H new ATOM 0 HA LYS A 36 -7.076 4.865 -6.680 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -7.038 7.012 -7.888 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -8.346 5.976 -8.423 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -9.594 7.856 -8.213 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -9.659 7.403 -6.522 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -7.656 8.822 -6.071 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -7.610 9.285 -7.761 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -10.068 9.730 -6.035 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -8.769 10.904 -6.124 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -10.522 11.415 -7.695 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -9.090 11.036 -8.526 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -10.349 9.899 -8.440 1.00 15.00 H new ATOM 566 N GLU A 37 -7.949 7.187 -4.511 1.00 15.00 N ATOM 567 CA GLU A 37 -7.469 7.965 -3.378 1.00 15.00 C ATOM 568 C GLU A 37 -6.899 7.034 -2.316 1.00 15.00 C ATOM 569 O GLU A 37 -5.873 7.327 -1.704 1.00 15.00 O ATOM 570 CB GLU A 37 -8.601 8.809 -2.789 1.00 15.00 C ATOM 571 CG GLU A 37 -8.505 10.285 -3.139 1.00 15.00 C ATOM 572 CD GLU A 37 -8.263 11.159 -1.925 1.00 15.00 C ATOM 573 OE1 GLU A 37 -8.768 10.816 -0.836 1.00 15.00 O ATOM 574 OE2 GLU A 37 -7.567 12.188 -2.062 1.00 15.00 O ATOM 0 H GLU A 37 -8.950 7.268 -4.687 1.00 15.00 H new ATOM 0 HA GLU A 37 -6.683 8.637 -3.722 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -9.555 8.421 -3.145 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -8.597 8.700 -1.704 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -7.696 10.433 -3.855 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -9.426 10.599 -3.630 1.00 15.00 H new ATOM 581 N GLU A 38 -7.570 5.902 -2.114 1.00 15.00 N ATOM 582 CA GLU A 38 -7.128 4.916 -1.137 1.00 15.00 C ATOM 583 C GLU A 38 -5.734 4.414 -1.492 1.00 15.00 C ATOM 584 O GLU A 38 -4.819 4.461 -0.670 1.00 15.00 O ATOM 585 CB GLU A 38 -8.110 3.743 -1.080 1.00 15.00 C ATOM 586 CG GLU A 38 -9.162 3.884 0.007 1.00 15.00 C ATOM 587 CD GLU A 38 -9.823 2.565 0.354 1.00 15.00 C ATOM 588 OE1 GLU A 38 -10.001 1.731 -0.559 1.00 15.00 O ATOM 589 OE2 GLU A 38 -10.162 2.364 1.539 1.00 15.00 O ATOM 0 H GLU A 38 -8.421 5.647 -2.615 1.00 15.00 H new ATOM 0 HA GLU A 38 -7.094 5.390 -0.156 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -8.607 3.649 -2.045 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -7.552 2.821 -0.917 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -8.700 4.301 0.902 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -9.923 4.593 -0.319 1.00 15.00 H new ATOM 596 N LEU A 39 -5.574 3.948 -2.728 1.00 15.00 N ATOM 597 CA LEU A 39 -4.284 3.456 -3.195 1.00 15.00 C ATOM 598 C LEU A 39 -3.230 4.544 -3.060 1.00 15.00 C ATOM 599 O LEU A 39 -2.109 4.287 -2.622 1.00 15.00 O ATOM 600 CB LEU A 39 -4.380 3.001 -4.648 1.00 15.00 C ATOM 601 CG LEU A 39 -5.563 2.082 -4.959 1.00 15.00 C ATOM 602 CD1 LEU A 39 -5.519 1.624 -6.407 1.00 15.00 C ATOM 603 CD2 LEU A 39 -5.565 0.884 -4.021 1.00 15.00 C ATOM 0 H LEU A 39 -6.320 3.901 -3.422 1.00 15.00 H new ATOM 0 HA LEU A 39 -3.996 2.603 -2.581 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -4.446 3.882 -5.286 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -3.458 2.484 -4.913 1.00 15.00 H new ATOM 0 HG LEU A 39 -6.484 2.644 -4.806 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -6.369 0.971 -6.608 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -5.564 2.492 -7.065 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -4.592 1.079 -6.588 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -6.413 0.240 -4.255 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -4.638 0.324 -4.145 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -5.645 1.229 -2.990 1.00 15.00 H new ATOM 615 N ALA A 40 -3.601 5.768 -3.429 1.00 15.00 N ATOM 616 CA ALA A 40 -2.690 6.901 -3.334 1.00 15.00 C ATOM 617 C ALA A 40 -2.067 6.963 -1.945 1.00 15.00 C ATOM 618 O ALA A 40 -0.950 7.449 -1.776 1.00 15.00 O ATOM 619 CB ALA A 40 -3.418 8.199 -3.651 1.00 15.00 C ATOM 0 H ALA A 40 -4.525 5.998 -3.796 1.00 15.00 H new ATOM 0 HA ALA A 40 -1.893 6.768 -4.066 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -2.722 9.034 -3.575 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -3.820 8.153 -4.663 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -4.234 8.341 -2.942 1.00 15.00 H new ATOM 625 N LYS A 41 -2.796 6.448 -0.955 1.00 15.00 N ATOM 626 CA LYS A 41 -2.310 6.423 0.418 1.00 15.00 C ATOM 627 C LYS A 41 -1.262 5.329 0.575 1.00 15.00 C ATOM 628 O LYS A 41 -0.281 5.491 1.301 1.00 15.00 O ATOM 629 CB LYS A 41 -3.463 6.189 1.398 1.00 15.00 C ATOM 630 CG LYS A 41 -4.704 7.021 1.100 1.00 15.00 C ATOM 631 CD LYS A 41 -4.353 8.467 0.782 1.00 15.00 C ATOM 632 CE LYS A 41 -3.602 9.126 1.928 1.00 15.00 C ATOM 633 NZ LYS A 41 -4.522 9.591 3.001 1.00 15.00 N ATOM 0 H LYS A 41 -3.724 6.044 -1.081 1.00 15.00 H new ATOM 0 HA LYS A 41 -1.859 7.389 0.644 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -3.733 5.133 1.381 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -3.120 6.414 2.408 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -5.241 6.584 0.258 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -5.376 6.990 1.957 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -3.744 8.504 -0.121 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -5.265 9.026 0.575 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -2.885 8.419 2.346 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -3.030 9.973 1.548 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -3.970 10.034 3.763 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -5.190 10.285 2.609 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -5.049 8.780 3.382 1.00 15.00 H new ATOM 647 N LYS A 42 -1.471 4.218 -0.130 1.00 15.00 N ATOM 648 CA LYS A 42 -0.539 3.098 -0.090 1.00 15.00 C ATOM 649 C LYS A 42 0.869 3.586 -0.396 1.00 15.00 C ATOM 650 O LYS A 42 1.808 3.328 0.357 1.00 15.00 O ATOM 651 CB LYS A 42 -0.949 2.029 -1.103 1.00 15.00 C ATOM 652 CG LYS A 42 -2.314 1.421 -0.827 1.00 15.00 C ATOM 653 CD LYS A 42 -2.428 0.936 0.608 1.00 15.00 C ATOM 654 CE LYS A 42 -3.709 0.150 0.832 1.00 15.00 C ATOM 655 NZ LYS A 42 -4.917 0.943 0.472 1.00 15.00 N ATOM 0 H LYS A 42 -2.279 4.072 -0.735 1.00 15.00 H new ATOM 0 HA LYS A 42 -0.559 2.661 0.908 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -0.951 2.468 -2.101 1.00 15.00 H new ATOM 0 HB3 LYS A 42 -0.201 1.236 -1.105 1.00 15.00 H new ATOM 0 HG2 LYS A 42 -3.090 2.161 -1.025 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -2.487 0.588 -1.508 1.00 15.00 H new ATOM 0 HD2 LYS A 42 -1.569 0.310 0.851 1.00 15.00 H new ATOM 0 HD3 LYS A 42 -2.401 1.790 1.285 1.00 15.00 H new ATOM 0 HE2 LYS A 42 -3.683 -0.763 0.237 1.00 15.00 H new ATOM 0 HE3 LYS A 42 -3.771 -0.152 1.877 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 -5.770 0.434 0.780 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 -4.877 1.869 0.943 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 -4.948 1.080 -0.558 1.00 15.00 H new ATOM 669 N CYS A 43 0.999 4.319 -1.497 1.00 15.00 N ATOM 670 CA CYS A 43 2.276 4.875 -1.897 1.00 15.00 C ATOM 671 C CYS A 43 2.416 6.287 -1.341 1.00 15.00 C ATOM 672 O CYS A 43 3.503 6.865 -1.346 1.00 15.00 O ATOM 673 CB CYS A 43 2.379 4.894 -3.422 1.00 15.00 C ATOM 674 SG CYS A 43 0.995 5.725 -4.238 1.00 15.00 S ATOM 0 H CYS A 43 0.228 4.540 -2.128 1.00 15.00 H new ATOM 0 HA CYS A 43 3.081 4.256 -1.499 1.00 15.00 H new ATOM 0 HB2 CYS A 43 3.307 5.389 -3.708 1.00 15.00 H new ATOM 0 HB3 CYS A 43 2.440 3.868 -3.785 1.00 15.00 H new ATOM 0 HG CYS A 43 0.281 6.352 -3.351 1.00 15.00 H new ATOM 680 N GLY A 44 1.296 6.837 -0.861 1.00 15.00 N ATOM 681 CA GLY A 44 1.292 8.175 -0.306 1.00 15.00 C ATOM 682 C GLY A 44 2.052 9.153 -1.169 1.00 15.00 C ATOM 683 O GLY A 44 2.824 9.967 -0.663 1.00 15.00 O ATOM 0 H GLY A 44 0.389 6.371 -0.850 1.00 15.00 H new ATOM 0 HA2 GLY A 44 0.263 8.516 -0.193 1.00 15.00 H new ATOM 0 HA3 GLY A 44 1.732 8.154 0.691 1.00 15.00 H new ATOM 687 N ILE A 45 1.853 9.065 -2.481 1.00 15.00 N ATOM 688 CA ILE A 45 2.555 9.947 -3.396 1.00 15.00 C ATOM 689 C ILE A 45 1.645 10.985 -4.027 1.00 15.00 C ATOM 690 O ILE A 45 1.659 12.158 -3.655 1.00 15.00 O ATOM 691 CB ILE A 45 3.392 9.141 -4.438 1.00 15.00 C ATOM 692 CG1 ILE A 45 2.603 8.425 -5.529 1.00 15.00 C ATOM 693 CG2 ILE A 45 4.168 8.071 -3.717 1.00 15.00 C ATOM 694 CD1 ILE A 45 2.388 9.244 -6.780 1.00 15.00 C ATOM 0 H ILE A 45 1.220 8.400 -2.926 1.00 15.00 H new ATOM 0 HA ILE A 45 3.268 10.521 -2.805 1.00 15.00 H new ATOM 0 HB ILE A 45 4.005 9.897 -4.929 1.00 15.00 H new ATOM 0 HG12 ILE A 45 3.126 7.506 -5.796 1.00 15.00 H new ATOM 0 HG13 ILE A 45 1.632 8.134 -5.128 1.00 15.00 H new ATOM 0 HG21 ILE A 45 4.757 7.501 -4.436 1.00 15.00 H new ATOM 0 HG22 ILE A 45 4.834 8.533 -2.988 1.00 15.00 H new ATOM 0 HG23 ILE A 45 3.476 7.403 -3.204 1.00 15.00 H new ATOM 0 HD11 ILE A 45 1.819 8.660 -7.504 1.00 15.00 H new ATOM 0 HD12 ILE A 45 1.837 10.151 -6.531 1.00 15.00 H new ATOM 0 HD13 ILE A 45 3.353 9.513 -7.209 1.00 15.00 H new ATOM 706 N THR A 46 0.855 10.535 -4.938 1.00 15.00 N ATOM 707 CA THR A 46 -0.110 11.342 -5.639 1.00 15.00 C ATOM 708 C THR A 46 -0.991 10.389 -6.394 1.00 15.00 C ATOM 709 O THR A 46 -0.510 9.392 -6.922 1.00 15.00 O ATOM 710 CB THR A 46 0.550 12.334 -6.600 1.00 15.00 C ATOM 711 OG1 THR A 46 1.565 11.706 -7.360 1.00 15.00 O ATOM 712 CG2 THR A 46 1.167 13.529 -5.907 1.00 15.00 C ATOM 0 H THR A 46 0.855 9.559 -5.234 1.00 15.00 H new ATOM 0 HA THR A 46 -0.677 11.945 -4.930 1.00 15.00 H new ATOM 0 HB THR A 46 -0.259 12.686 -7.240 1.00 15.00 H new ATOM 0 HG1 THR A 46 1.970 12.359 -7.968 1.00 15.00 H new ATOM 0 HG21 THR A 46 1.616 14.189 -6.650 1.00 15.00 H new ATOM 0 HG22 THR A 46 0.395 14.071 -5.360 1.00 15.00 H new ATOM 0 HG23 THR A 46 1.935 13.190 -5.212 1.00 15.00 H new ATOM 720 N VAL A 47 -2.270 10.644 -6.427 1.00 15.00 N ATOM 721 CA VAL A 47 -3.155 9.759 -7.097 1.00 15.00 C ATOM 722 C VAL A 47 -2.648 9.361 -8.459 1.00 15.00 C ATOM 723 O VAL A 47 -2.917 8.262 -8.912 1.00 15.00 O ATOM 724 CB VAL A 47 -4.541 10.369 -7.154 1.00 15.00 C ATOM 725 CG1 VAL A 47 -5.196 10.198 -8.505 1.00 15.00 C ATOM 726 CG2 VAL A 47 -5.308 9.714 -6.066 1.00 15.00 C ATOM 0 H VAL A 47 -2.712 11.456 -5.997 1.00 15.00 H new ATOM 0 HA VAL A 47 -3.210 8.832 -6.526 1.00 15.00 H new ATOM 0 HB VAL A 47 -4.501 11.449 -7.015 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -6.186 10.653 -8.489 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -4.586 10.681 -9.269 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -5.288 9.136 -8.733 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -6.324 10.109 -6.048 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -5.339 8.638 -6.240 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -4.825 9.913 -5.109 1.00 15.00 H new ATOM 736 N SER A 48 -1.892 10.226 -9.103 1.00 15.00 N ATOM 737 CA SER A 48 -1.356 9.879 -10.406 1.00 15.00 C ATOM 738 C SER A 48 -0.592 8.565 -10.311 1.00 15.00 C ATOM 739 O SER A 48 -0.530 7.811 -11.281 1.00 15.00 O ATOM 740 CB SER A 48 -0.467 10.995 -10.960 1.00 15.00 C ATOM 741 OG SER A 48 -0.914 12.267 -10.525 1.00 15.00 O ATOM 0 H SER A 48 -1.639 11.152 -8.758 1.00 15.00 H new ATOM 0 HA SER A 48 -2.186 9.756 -11.102 1.00 15.00 H new ATOM 0 HB2 SER A 48 0.562 10.838 -10.637 1.00 15.00 H new ATOM 0 HB3 SER A 48 -0.469 10.959 -12.049 1.00 15.00 H new ATOM 0 HG SER A 48 -0.328 12.962 -10.891 1.00 15.00 H new ATOM 747 N GLN A 49 -0.078 8.243 -9.119 1.00 15.00 N ATOM 748 CA GLN A 49 0.587 6.958 -8.934 1.00 15.00 C ATOM 749 C GLN A 49 -0.435 5.923 -9.312 1.00 15.00 C ATOM 750 O GLN A 49 -0.191 5.004 -10.087 1.00 15.00 O ATOM 751 CB GLN A 49 0.994 6.722 -7.474 1.00 15.00 C ATOM 752 CG GLN A 49 2.383 6.118 -7.339 1.00 15.00 C ATOM 753 CD GLN A 49 2.554 4.862 -8.170 1.00 15.00 C ATOM 754 OE1 GLN A 49 2.457 4.897 -9.396 1.00 15.00 O ATOM 755 NE2 GLN A 49 2.809 3.742 -7.504 1.00 15.00 N ATOM 0 H GLN A 49 -0.109 8.839 -8.292 1.00 15.00 H new ATOM 0 HA GLN A 49 1.497 6.918 -9.533 1.00 15.00 H new ATOM 0 HB2 GLN A 49 0.961 7.669 -6.935 1.00 15.00 H new ATOM 0 HB3 GLN A 49 0.268 6.060 -7.002 1.00 15.00 H new ATOM 0 HG2 GLN A 49 3.127 6.855 -7.643 1.00 15.00 H new ATOM 0 HG3 GLN A 49 2.574 5.885 -6.291 1.00 15.00 H new ATOM 0 HE21 GLN A 49 2.881 3.759 -6.487 1.00 15.00 H new ATOM 0 HE22 GLN A 49 2.933 2.865 -8.010 1.00 15.00 H new ATOM 764 N VAL A 50 -1.608 6.153 -8.763 1.00 15.00 N ATOM 765 CA VAL A 50 -2.774 5.333 -9.015 1.00 15.00 C ATOM 766 C VAL A 50 -3.460 5.800 -10.301 1.00 15.00 C ATOM 767 O VAL A 50 -3.548 5.059 -11.277 1.00 15.00 O ATOM 768 CB VAL A 50 -3.773 5.412 -7.845 1.00 15.00 C ATOM 769 CG1 VAL A 50 -4.537 4.107 -7.714 1.00 15.00 C ATOM 770 CG2 VAL A 50 -3.058 5.758 -6.540 1.00 15.00 C ATOM 0 H VAL A 50 -1.781 6.926 -8.120 1.00 15.00 H new ATOM 0 HA VAL A 50 -2.448 4.298 -9.120 1.00 15.00 H new ATOM 0 HB VAL A 50 -4.487 6.209 -8.056 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -5.239 4.178 -6.883 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -5.085 3.912 -8.636 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -3.837 3.292 -7.529 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -3.785 5.808 -5.729 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -2.317 4.990 -6.316 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -2.561 6.723 -6.642 1.00 15.00 H new ATOM 780 N SER A 51 -3.931 7.051 -10.297 1.00 15.00 N ATOM 781 CA SER A 51 -4.596 7.641 -11.456 1.00 15.00 C ATOM 782 C SER A 51 -3.928 7.248 -12.774 1.00 15.00 C ATOM 783 O SER A 51 -4.592 6.795 -13.708 1.00 15.00 O ATOM 784 CB SER A 51 -4.617 9.166 -11.328 1.00 15.00 C ATOM 785 OG SER A 51 -5.934 9.641 -11.108 1.00 15.00 O ATOM 0 H SER A 51 -3.861 7.677 -9.495 1.00 15.00 H new ATOM 0 HA SER A 51 -5.614 7.252 -11.473 1.00 15.00 H new ATOM 0 HB2 SER A 51 -3.974 9.474 -10.504 1.00 15.00 H new ATOM 0 HB3 SER A 51 -4.211 9.616 -12.234 1.00 15.00 H new ATOM 0 HG SER A 51 -5.947 10.618 -11.187 1.00 15.00 H new ATOM 791 N ASN A 52 -2.620 7.450 -12.853 1.00 15.00 N ATOM 792 CA ASN A 52 -1.869 7.144 -14.073 1.00 15.00 C ATOM 793 C ASN A 52 -1.621 5.643 -14.258 1.00 15.00 C ATOM 794 O ASN A 52 -1.724 5.129 -15.372 1.00 15.00 O ATOM 795 CB ASN A 52 -0.541 7.922 -14.091 1.00 15.00 C ATOM 796 CG ASN A 52 0.689 7.030 -14.018 1.00 15.00 C ATOM 797 OD1 ASN A 52 1.403 6.858 -15.006 1.00 15.00 O ATOM 798 ND2 ASN A 52 0.941 6.459 -12.846 1.00 15.00 N ATOM 0 H ASN A 52 -2.054 7.823 -12.091 1.00 15.00 H new ATOM 0 HA ASN A 52 -2.484 7.463 -14.915 1.00 15.00 H new ATOM 0 HB2 ASN A 52 -0.492 8.520 -15.001 1.00 15.00 H new ATOM 0 HB3 ASN A 52 -0.526 8.617 -13.252 1.00 15.00 H new ATOM 0 HD21 ASN A 52 1.753 5.851 -12.739 1.00 15.00 H new ATOM 0 HD22 ASN A 52 0.323 6.629 -12.053 1.00 15.00 H new ATOM 805 N TRP A 53 -1.274 4.947 -13.179 1.00 15.00 N ATOM 806 CA TRP A 53 -0.989 3.515 -13.254 1.00 15.00 C ATOM 807 C TRP A 53 -2.115 2.744 -13.927 1.00 15.00 C ATOM 808 O TRP A 53 -1.895 2.028 -14.902 1.00 15.00 O ATOM 809 CB TRP A 53 -0.767 2.942 -11.858 1.00 15.00 C ATOM 810 CG TRP A 53 -0.217 1.551 -11.866 1.00 15.00 C ATOM 811 CD1 TRP A 53 1.082 1.179 -11.668 1.00 15.00 C ATOM 812 CD2 TRP A 53 -0.954 0.345 -12.080 1.00 15.00 C ATOM 813 NE1 TRP A 53 1.196 -0.188 -11.747 1.00 15.00 N ATOM 814 CE2 TRP A 53 -0.041 -0.721 -12.000 1.00 15.00 C ATOM 815 CE3 TRP A 53 -2.299 0.063 -12.333 1.00 15.00 C ATOM 816 CZ2 TRP A 53 -0.432 -2.047 -12.164 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.684 -1.251 -12.496 1.00 15.00 C ATOM 818 CH2 TRP A 53 -1.753 -2.292 -12.411 1.00 15.00 C ATOM 0 H TRP A 53 -1.183 5.348 -12.246 1.00 15.00 H new ATOM 0 HA TRP A 53 -0.086 3.404 -13.854 1.00 15.00 H new ATOM 0 HB2 TRP A 53 -0.083 3.592 -11.311 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -1.713 2.947 -11.317 1.00 15.00 H new ATOM 0 HD1 TRP A 53 1.899 1.859 -11.477 1.00 15.00 H new ATOM 0 HE1 TRP A 53 2.060 -0.719 -11.636 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -3.024 0.860 -12.400 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 0.284 -2.853 -12.098 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.721 -1.480 -12.692 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -2.086 -3.311 -12.543 1.00 15.00 H new ATOM 829 N PHE A 54 -3.316 2.880 -13.389 1.00 15.00 N ATOM 830 CA PHE A 54 -4.470 2.175 -13.923 1.00 15.00 C ATOM 831 C PHE A 54 -4.867 2.736 -15.279 1.00 15.00 C ATOM 832 O PHE A 54 -5.470 2.046 -16.099 1.00 15.00 O ATOM 833 CB PHE A 54 -5.647 2.250 -12.947 1.00 15.00 C ATOM 834 CG PHE A 54 -5.327 1.672 -11.599 1.00 15.00 C ATOM 835 CD1 PHE A 54 -4.367 2.260 -10.796 1.00 15.00 C ATOM 836 CD2 PHE A 54 -5.976 0.540 -11.137 1.00 15.00 C ATOM 837 CE1 PHE A 54 -4.055 1.741 -9.564 1.00 15.00 C ATOM 838 CE2 PHE A 54 -5.670 0.010 -9.897 1.00 15.00 C ATOM 839 CZ PHE A 54 -4.707 0.611 -9.108 1.00 15.00 C ATOM 0 H PHE A 54 -3.517 3.472 -12.583 1.00 15.00 H new ATOM 0 HA PHE A 54 -4.196 1.128 -14.054 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -5.948 3.291 -12.828 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.499 1.719 -13.372 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -3.853 3.144 -11.144 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -6.728 0.066 -11.751 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -3.302 2.215 -8.952 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -6.183 -0.873 -9.545 1.00 15.00 H new ATOM 0 HZ PHE A 54 -4.465 0.199 -8.139 1.00 15.00 H new ATOM 849 N GLY A 55 -4.518 3.993 -15.510 1.00 15.00 N ATOM 850 CA GLY A 55 -4.843 4.625 -16.773 1.00 15.00 C ATOM 851 C GLY A 55 -4.246 3.894 -17.964 1.00 15.00 C ATOM 852 O GLY A 55 -4.958 3.554 -18.910 1.00 15.00 O ATOM 0 H GLY A 55 -4.017 4.586 -14.848 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -5.926 4.669 -16.885 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -4.481 5.653 -16.764 1.00 15.00 H new ATOM 856 N ASN A 56 -2.937 3.660 -17.924 1.00 15.00 N ATOM 857 CA ASN A 56 -2.245 2.976 -19.013 1.00 15.00 C ATOM 858 C ASN A 56 -2.068 1.487 -18.728 1.00 15.00 C ATOM 859 O ASN A 56 -2.333 0.648 -19.588 1.00 15.00 O ATOM 860 CB ASN A 56 -0.881 3.623 -19.260 1.00 15.00 C ATOM 861 CG ASN A 56 0.031 3.532 -18.053 1.00 15.00 C ATOM 862 OD1 ASN A 56 -0.403 3.718 -16.916 1.00 15.00 O ATOM 863 ND2 ASN A 56 1.304 3.243 -18.294 1.00 15.00 N ATOM 0 H ASN A 56 -2.334 3.934 -17.149 1.00 15.00 H new ATOM 0 HA ASN A 56 -2.863 3.074 -19.906 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -0.402 3.139 -20.111 1.00 15.00 H new ATOM 0 HB3 ASN A 56 -1.022 4.670 -19.527 1.00 15.00 H new ATOM 0 HD21 ASN A 56 1.965 3.167 -17.521 1.00 15.00 H new ATOM 0 HD22 ASN A 56 1.621 3.096 -19.252 1.00 15.00 H new ATOM 870 N LYS A 57 -1.603 1.163 -17.526 1.00 15.00 N ATOM 871 CA LYS A 57 -1.375 -0.229 -17.145 1.00 15.00 C ATOM 872 C LYS A 57 -2.626 -1.083 -17.336 1.00 15.00 C ATOM 873 O LYS A 57 -2.537 -2.307 -17.424 1.00 15.00 O ATOM 874 CB LYS A 57 -0.902 -0.320 -15.695 1.00 15.00 C ATOM 875 CG LYS A 57 -0.071 -1.560 -15.409 1.00 15.00 C ATOM 876 CD LYS A 57 1.345 -1.202 -14.983 1.00 15.00 C ATOM 877 CE LYS A 57 2.168 -2.445 -14.691 1.00 15.00 C ATOM 878 NZ LYS A 57 2.869 -2.946 -15.906 1.00 15.00 N ATOM 0 H LYS A 57 -1.377 1.842 -16.800 1.00 15.00 H new ATOM 0 HA LYS A 57 -0.598 -0.619 -17.802 1.00 15.00 H new ATOM 0 HB2 LYS A 57 -0.314 0.566 -15.456 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -1.770 -0.313 -15.036 1.00 15.00 H new ATOM 0 HG2 LYS A 57 -0.550 -2.146 -14.625 1.00 15.00 H new ATOM 0 HG3 LYS A 57 -0.036 -2.188 -16.299 1.00 15.00 H new ATOM 0 HD2 LYS A 57 1.827 -0.621 -15.769 1.00 15.00 H new ATOM 0 HD3 LYS A 57 1.311 -0.570 -14.096 1.00 15.00 H new ATOM 0 HE2 LYS A 57 2.901 -2.221 -13.916 1.00 15.00 H new ATOM 0 HE3 LYS A 57 1.518 -3.227 -14.299 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 3.419 -3.795 -15.664 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 2.169 -3.184 -16.637 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 3.509 -2.210 -16.266 1.00 15.00 H new