USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=12 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 46 THR OG1 : rot 10:sc= -0.311 USER MOD Set 1.2: A 48 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 49 GLN : amide:sc= -0.406 X(o=-0.72,f=-0.84!) USER MOD Set 2.1: A 19 ASN : amide:sc= -0.36 X(o=-0.47,f=-0.48) USER MOD Set 2.2: A 57 LYS NZ :NH3+ 166:sc= -0.105 (180deg=-0.467) USER MOD Single : A 13 GLN : amide:sc= -0.0507 X(o=-0.051,f=-0.038) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 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 103:sc= 0.298 USER MOD Single : A 25 HIS : no HD1:sc= -0.0144 X(o=-0.014,f=-0.027) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.38 X(o=-0.38,f=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.102 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 CYS SG : rot 40:sc= -4.51! USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -3.17 K(o=-3.2,f=-5!) USER MOD Single : A 56 ASN : amide:sc= -2.79 K(o=-2.8,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 6.494 -2.248 -3.394 1.00 15.00 N ATOM 187 CA GLN A 13 5.343 -2.703 -2.621 1.00 15.00 C ATOM 188 C GLN A 13 4.060 -2.080 -3.168 1.00 15.00 C ATOM 189 O GLN A 13 3.085 -2.778 -3.445 1.00 15.00 O ATOM 190 CB GLN A 13 5.507 -2.325 -1.143 1.00 15.00 C ATOM 191 CG GLN A 13 6.942 -2.395 -0.643 1.00 15.00 C ATOM 192 CD GLN A 13 7.627 -1.038 -0.609 1.00 15.00 C ATOM 193 OE1 GLN A 13 8.468 -0.782 0.253 1.00 15.00 O ATOM 194 NE2 GLN A 13 7.274 -0.159 -1.545 1.00 15.00 N ATOM 0 HA GLN A 13 5.280 -3.788 -2.706 1.00 15.00 H new ATOM 0 HB2 GLN A 13 5.130 -1.313 -0.993 1.00 15.00 H new ATOM 0 HB3 GLN A 13 4.889 -2.989 -0.538 1.00 15.00 H new ATOM 0 HG2 GLN A 13 6.951 -2.826 0.358 1.00 15.00 H new ATOM 0 HG3 GLN A 13 7.512 -3.067 -1.284 1.00 15.00 H new ATOM 0 HE21 GLN A 13 6.573 -0.410 -2.242 1.00 15.00 H new ATOM 0 HE22 GLN A 13 7.705 0.765 -1.565 1.00 15.00 H new ATOM 203 N ALA A 14 4.075 -0.759 -3.329 1.00 15.00 N ATOM 204 CA ALA A 14 2.923 -0.032 -3.852 1.00 15.00 C ATOM 205 C ALA A 14 2.603 -0.486 -5.271 1.00 15.00 C ATOM 206 O ALA A 14 1.540 -1.038 -5.541 1.00 15.00 O ATOM 207 CB ALA A 14 3.199 1.466 -3.825 1.00 15.00 C ATOM 0 H ALA A 14 4.876 -0.169 -3.104 1.00 15.00 H new ATOM 0 HA ALA A 14 2.059 -0.244 -3.222 1.00 15.00 H new ATOM 0 HB1 ALA A 14 2.335 2.002 -4.217 1.00 15.00 H new ATOM 0 HB2 ALA A 14 3.388 1.783 -2.799 1.00 15.00 H new ATOM 0 HB3 ALA A 14 4.072 1.686 -4.440 1.00 15.00 H new ATOM 213 N THR A 15 3.545 -0.256 -6.170 1.00 15.00 N ATOM 214 CA THR A 15 3.405 -0.647 -7.568 1.00 15.00 C ATOM 215 C THR A 15 2.887 -2.071 -7.676 1.00 15.00 C ATOM 216 O THR A 15 1.995 -2.371 -8.468 1.00 15.00 O ATOM 217 CB THR A 15 4.774 -0.533 -8.236 1.00 15.00 C ATOM 218 OG1 THR A 15 4.695 0.188 -9.452 1.00 15.00 O ATOM 219 CG2 THR A 15 5.440 -1.863 -8.522 1.00 15.00 C ATOM 0 H THR A 15 4.428 0.206 -5.955 1.00 15.00 H new ATOM 0 HA THR A 15 2.688 0.008 -8.064 1.00 15.00 H new ATOM 0 HB THR A 15 5.386 -0.003 -7.506 1.00 15.00 H new ATOM 0 HG1 THR A 15 5.586 0.246 -9.856 1.00 15.00 H new ATOM 0 HG21 THR A 15 6.406 -1.691 -8.996 1.00 15.00 H new ATOM 0 HG22 THR A 15 5.585 -2.405 -7.588 1.00 15.00 H new ATOM 0 HG23 THR A 15 4.808 -2.450 -9.188 1.00 15.00 H new ATOM 227 N GLU A 16 3.457 -2.938 -6.855 1.00 15.00 N ATOM 228 CA GLU A 16 3.051 -4.338 -6.839 1.00 15.00 C ATOM 229 C GLU A 16 1.672 -4.435 -6.217 1.00 15.00 C ATOM 230 O GLU A 16 0.840 -5.240 -6.629 1.00 15.00 O ATOM 231 CB GLU A 16 4.068 -5.212 -6.093 1.00 15.00 C ATOM 232 CG GLU A 16 3.940 -5.177 -4.579 1.00 15.00 C ATOM 233 CD GLU A 16 4.617 -6.356 -3.909 1.00 15.00 C ATOM 234 OE1 GLU A 16 4.227 -7.507 -4.196 1.00 15.00 O ATOM 235 OE2 GLU A 16 5.538 -6.128 -3.096 1.00 15.00 O ATOM 0 H GLU A 16 4.197 -2.702 -6.194 1.00 15.00 H new ATOM 0 HA GLU A 16 3.015 -4.715 -7.861 1.00 15.00 H new ATOM 0 HB2 GLU A 16 3.959 -6.243 -6.430 1.00 15.00 H new ATOM 0 HB3 GLU A 16 5.073 -4.892 -6.367 1.00 15.00 H new ATOM 0 HG2 GLU A 16 4.375 -4.251 -4.203 1.00 15.00 H new ATOM 0 HG3 GLU A 16 2.884 -5.167 -4.308 1.00 15.00 H new ATOM 242 N ILE A 17 1.426 -3.556 -5.254 1.00 15.00 N ATOM 243 CA ILE A 17 0.139 -3.473 -4.598 1.00 15.00 C ATOM 244 C ILE A 17 -0.902 -3.100 -5.643 1.00 15.00 C ATOM 245 O ILE A 17 -2.025 -3.597 -5.641 1.00 15.00 O ATOM 246 CB ILE A 17 0.193 -2.399 -3.488 1.00 15.00 C ATOM 247 CG1 ILE A 17 0.687 -2.977 -2.154 1.00 15.00 C ATOM 248 CG2 ILE A 17 -1.159 -1.720 -3.307 1.00 15.00 C ATOM 249 CD1 ILE A 17 0.897 -4.475 -2.150 1.00 15.00 C ATOM 0 H ILE A 17 2.114 -2.885 -4.911 1.00 15.00 H new ATOM 0 HA ILE A 17 -0.121 -4.428 -4.141 1.00 15.00 H new ATOM 0 HB ILE A 17 0.914 -1.648 -3.811 1.00 15.00 H new ATOM 0 HG12 ILE A 17 1.627 -2.492 -1.890 1.00 15.00 H new ATOM 0 HG13 ILE A 17 -0.033 -2.723 -1.376 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -1.087 -0.970 -2.519 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -1.452 -1.239 -4.240 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -1.906 -2.465 -3.032 1.00 15.00 H new ATOM 0 HD11 ILE A 17 1.246 -4.791 -1.167 1.00 15.00 H new ATOM 0 HD12 ILE A 17 -0.044 -4.975 -2.379 1.00 15.00 H new ATOM 0 HD13 ILE A 17 1.641 -4.740 -2.901 1.00 15.00 H new ATOM 261 N LEU A 18 -0.479 -2.228 -6.549 1.00 15.00 N ATOM 262 CA LEU A 18 -1.310 -1.766 -7.643 1.00 15.00 C ATOM 263 C LEU A 18 -1.482 -2.878 -8.664 1.00 15.00 C ATOM 264 O LEU A 18 -2.588 -3.147 -9.133 1.00 15.00 O ATOM 265 CB LEU A 18 -0.638 -0.569 -8.302 1.00 15.00 C ATOM 266 CG LEU A 18 -0.399 0.633 -7.386 1.00 15.00 C ATOM 267 CD1 LEU A 18 0.316 1.742 -8.141 1.00 15.00 C ATOM 268 CD2 LEU A 18 -1.714 1.136 -6.805 1.00 15.00 C ATOM 0 H LEU A 18 0.456 -1.822 -6.542 1.00 15.00 H new ATOM 0 HA LEU A 18 -2.290 -1.478 -7.262 1.00 15.00 H new ATOM 0 HB2 LEU A 18 0.320 -0.890 -8.710 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -1.251 -0.247 -9.144 1.00 15.00 H new ATOM 0 HG LEU A 18 0.237 0.316 -6.560 1.00 15.00 H new ATOM 0 HD11 LEU A 18 0.478 2.590 -7.475 1.00 15.00 H new ATOM 0 HD12 LEU A 18 1.277 1.375 -8.502 1.00 15.00 H new ATOM 0 HD13 LEU A 18 -0.294 2.057 -8.988 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -1.522 1.991 -6.157 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -2.378 1.437 -7.615 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -2.184 0.341 -6.227 1.00 15.00 H new ATOM 280 N ASN A 19 -0.370 -3.528 -8.996 1.00 15.00 N ATOM 281 CA ASN A 19 -0.380 -4.625 -9.953 1.00 15.00 C ATOM 282 C ASN A 19 -1.239 -5.763 -9.425 1.00 15.00 C ATOM 283 O ASN A 19 -2.189 -6.194 -10.077 1.00 15.00 O ATOM 284 CB ASN A 19 1.044 -5.118 -10.218 1.00 15.00 C ATOM 285 CG ASN A 19 1.658 -4.476 -11.447 1.00 15.00 C ATOM 286 OD1 ASN A 19 2.556 -3.641 -11.342 1.00 15.00 O ATOM 287 ND2 ASN A 19 1.175 -4.865 -12.621 1.00 15.00 N ATOM 0 H ASN A 19 0.551 -3.312 -8.614 1.00 15.00 H new ATOM 0 HA ASN A 19 -0.801 -4.267 -10.892 1.00 15.00 H new ATOM 0 HB2 ASN A 19 1.667 -4.904 -9.350 1.00 15.00 H new ATOM 0 HB3 ASN A 19 1.033 -6.201 -10.344 1.00 15.00 H new ATOM 0 HD21 ASN A 19 1.549 -4.468 -13.483 1.00 15.00 H new ATOM 0 HD22 ASN A 19 0.430 -5.560 -12.661 1.00 15.00 H new ATOM 294 N GLU A 20 -0.910 -6.230 -8.225 1.00 15.00 N ATOM 295 CA GLU A 20 -1.668 -7.300 -7.597 1.00 15.00 C ATOM 296 C GLU A 20 -3.111 -6.858 -7.395 1.00 15.00 C ATOM 297 O GLU A 20 -4.025 -7.681 -7.374 1.00 15.00 O ATOM 298 CB GLU A 20 -1.042 -7.695 -6.256 1.00 15.00 C ATOM 299 CG GLU A 20 -0.350 -9.047 -6.285 1.00 15.00 C ATOM 300 CD GLU A 20 0.978 -9.039 -5.553 1.00 15.00 C ATOM 301 OE1 GLU A 20 0.979 -8.791 -4.328 1.00 15.00 O ATOM 302 OE2 GLU A 20 2.016 -9.279 -6.204 1.00 15.00 O ATOM 0 H GLU A 20 -0.126 -5.884 -7.672 1.00 15.00 H new ATOM 0 HA GLU A 20 -1.648 -8.172 -8.251 1.00 15.00 H new ATOM 0 HB2 GLU A 20 -0.320 -6.933 -5.962 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -1.819 -7.710 -5.492 1.00 15.00 H new ATOM 0 HG2 GLU A 20 -1.003 -9.795 -5.836 1.00 15.00 H new ATOM 0 HG3 GLU A 20 -0.188 -9.346 -7.321 1.00 15.00 H new ATOM 309 N TYR A 21 -3.312 -5.546 -7.263 1.00 15.00 N ATOM 310 CA TYR A 21 -4.653 -5.004 -7.082 1.00 15.00 C ATOM 311 C TYR A 21 -5.373 -4.928 -8.421 1.00 15.00 C ATOM 312 O TYR A 21 -6.588 -5.091 -8.498 1.00 15.00 O ATOM 313 CB TYR A 21 -4.589 -3.616 -6.446 1.00 15.00 C ATOM 314 CG TYR A 21 -5.929 -2.915 -6.390 1.00 15.00 C ATOM 315 CD1 TYR A 21 -6.999 -3.476 -5.705 1.00 15.00 C ATOM 316 CD2 TYR A 21 -6.123 -1.698 -7.028 1.00 15.00 C ATOM 317 CE1 TYR A 21 -8.225 -2.842 -5.658 1.00 15.00 C ATOM 318 CE2 TYR A 21 -7.346 -1.057 -6.985 1.00 15.00 C ATOM 319 CZ TYR A 21 -8.393 -1.633 -6.299 1.00 15.00 C ATOM 320 OH TYR A 21 -9.614 -0.997 -6.253 1.00 15.00 O ATOM 0 H TYR A 21 -2.569 -4.847 -7.278 1.00 15.00 H new ATOM 0 HA TYR A 21 -5.206 -5.667 -6.417 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -4.193 -3.706 -5.435 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -3.888 -2.999 -7.009 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -6.870 -4.423 -5.201 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -5.304 -1.244 -7.567 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -9.048 -3.291 -5.122 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -7.481 -0.110 -7.486 1.00 15.00 H new ATOM 0 HH TYR A 21 -10.069 -1.222 -5.415 1.00 15.00 H new ATOM 330 N PHE A 22 -4.604 -4.672 -9.470 1.00 15.00 N ATOM 331 CA PHE A 22 -5.146 -4.564 -10.818 1.00 15.00 C ATOM 332 C PHE A 22 -5.450 -5.945 -11.398 1.00 15.00 C ATOM 333 O PHE A 22 -6.561 -6.206 -11.861 1.00 15.00 O ATOM 334 CB PHE A 22 -4.155 -3.820 -11.717 1.00 15.00 C ATOM 335 CG PHE A 22 -4.480 -3.904 -13.182 1.00 15.00 C ATOM 336 CD1 PHE A 22 -5.718 -3.498 -13.652 1.00 15.00 C ATOM 337 CD2 PHE A 22 -3.552 -4.398 -14.087 1.00 15.00 C ATOM 338 CE1 PHE A 22 -6.027 -3.585 -14.996 1.00 15.00 C ATOM 339 CE2 PHE A 22 -3.853 -4.485 -15.431 1.00 15.00 C ATOM 340 CZ PHE A 22 -5.092 -4.080 -15.886 1.00 15.00 C ATOM 0 H PHE A 22 -3.595 -4.534 -9.413 1.00 15.00 H new ATOM 0 HA PHE A 22 -6.080 -4.004 -10.771 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -4.127 -2.771 -11.421 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -3.156 -4.224 -11.553 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -6.450 -3.109 -12.960 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -2.582 -4.718 -13.736 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -6.996 -3.267 -15.350 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -3.121 -4.869 -16.126 1.00 15.00 H new ATOM 0 HZ PHE A 22 -5.331 -4.150 -16.937 1.00 15.00 H new ATOM 350 N TYR A 23 -4.452 -6.821 -11.374 1.00 15.00 N ATOM 351 CA TYR A 23 -4.604 -8.172 -11.902 1.00 15.00 C ATOM 352 C TYR A 23 -5.730 -8.920 -11.196 1.00 15.00 C ATOM 353 O TYR A 23 -6.740 -9.256 -11.809 1.00 15.00 O ATOM 354 CB TYR A 23 -3.292 -8.945 -11.756 1.00 15.00 C ATOM 355 CG TYR A 23 -2.274 -8.623 -12.827 1.00 15.00 C ATOM 356 CD1 TYR A 23 -2.065 -7.314 -13.244 1.00 15.00 C ATOM 357 CD2 TYR A 23 -1.522 -9.628 -13.422 1.00 15.00 C ATOM 358 CE1 TYR A 23 -1.136 -7.015 -14.222 1.00 15.00 C ATOM 359 CE2 TYR A 23 -0.590 -9.338 -14.401 1.00 15.00 C ATOM 360 CZ TYR A 23 -0.401 -8.031 -14.797 1.00 15.00 C ATOM 361 OH TYR A 23 0.525 -7.738 -15.772 1.00 15.00 O ATOM 0 H TYR A 23 -3.527 -6.619 -10.994 1.00 15.00 H new ATOM 0 HA TYR A 23 -4.861 -8.092 -12.958 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.860 -8.728 -10.779 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.506 -10.014 -11.780 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.639 -6.516 -12.796 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -1.668 -10.653 -13.115 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -0.986 -5.992 -14.534 1.00 15.00 H new ATOM 0 HE2 TYR A 23 -0.013 -10.131 -14.853 1.00 15.00 H new ATOM 0 HH TYR A 23 0.957 -8.565 -16.072 1.00 15.00 H new ATOM 371 N SER A 24 -5.551 -9.163 -9.897 1.00 15.00 N ATOM 372 CA SER A 24 -6.551 -9.844 -9.076 1.00 15.00 C ATOM 373 C SER A 24 -7.946 -9.407 -9.472 1.00 15.00 C ATOM 374 O SER A 24 -8.907 -10.176 -9.437 1.00 15.00 O ATOM 375 CB SER A 24 -6.310 -9.554 -7.594 1.00 15.00 C ATOM 376 OG SER A 24 -5.212 -10.299 -7.098 1.00 15.00 O ATOM 0 H SER A 24 -4.710 -8.894 -9.386 1.00 15.00 H new ATOM 0 HA SER A 24 -6.461 -10.917 -9.242 1.00 15.00 H new ATOM 0 HB2 SER A 24 -6.123 -8.489 -7.455 1.00 15.00 H new ATOM 0 HB3 SER A 24 -7.206 -9.798 -7.023 1.00 15.00 H new ATOM 0 HG SER A 24 -4.431 -9.713 -7.012 1.00 15.00 H new ATOM 382 N HIS A 25 -8.025 -8.133 -9.807 1.00 15.00 N ATOM 383 CA HIS A 25 -9.262 -7.491 -10.176 1.00 15.00 C ATOM 384 C HIS A 25 -9.282 -7.107 -11.651 1.00 15.00 C ATOM 385 O HIS A 25 -9.839 -6.076 -12.025 1.00 15.00 O ATOM 386 CB HIS A 25 -9.399 -6.253 -9.315 1.00 15.00 C ATOM 387 CG HIS A 25 -9.743 -6.561 -7.896 1.00 15.00 C ATOM 388 ND1 HIS A 25 -10.867 -7.269 -7.533 1.00 15.00 N ATOM 389 CD2 HIS A 25 -9.090 -6.278 -6.746 1.00 15.00 C ATOM 390 CE1 HIS A 25 -10.890 -7.409 -6.221 1.00 15.00 C ATOM 391 NE2 HIS A 25 -9.823 -6.817 -5.719 1.00 15.00 N ATOM 0 H HIS A 25 -7.217 -7.510 -9.829 1.00 15.00 H new ATOM 0 HA HIS A 25 -10.093 -8.179 -10.018 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -8.464 -5.693 -9.343 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -10.169 -5.608 -9.737 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -8.164 -5.730 -6.653 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -11.653 -7.921 -5.654 1.00 15.00 H new ATOM 0 HE2 HIS A 25 -9.582 -6.768 -4.729 1.00 15.00 H new ATOM 400 N LEU A 26 -8.669 -7.937 -12.479 1.00 15.00 N ATOM 401 CA LEU A 26 -8.608 -7.686 -13.911 1.00 15.00 C ATOM 402 C LEU A 26 -9.983 -7.852 -14.552 1.00 15.00 C ATOM 403 O LEU A 26 -10.297 -7.201 -15.550 1.00 15.00 O ATOM 404 CB LEU A 26 -7.592 -8.631 -14.558 1.00 15.00 C ATOM 405 CG LEU A 26 -7.694 -8.774 -16.076 1.00 15.00 C ATOM 406 CD1 LEU A 26 -7.315 -7.469 -16.762 1.00 15.00 C ATOM 407 CD2 LEU A 26 -6.806 -9.911 -16.554 1.00 15.00 C ATOM 0 H LEU A 26 -8.204 -8.795 -12.183 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.288 -6.657 -14.073 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -6.590 -8.282 -14.311 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -7.705 -9.618 -14.110 1.00 15.00 H new ATOM 0 HG LEU A 26 -8.726 -9.007 -16.338 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -7.393 -7.590 -17.842 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -7.989 -6.677 -16.435 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -6.291 -7.204 -16.500 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -6.886 -10.005 -17.637 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -5.771 -9.703 -16.283 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -7.123 -10.842 -16.085 1.00 15.00 H new ATOM 419 N SER A 27 -10.803 -8.722 -13.972 1.00 15.00 N ATOM 420 CA SER A 27 -12.145 -8.967 -14.486 1.00 15.00 C ATOM 421 C SER A 27 -13.002 -7.708 -14.388 1.00 15.00 C ATOM 422 O SER A 27 -13.933 -7.516 -15.170 1.00 15.00 O ATOM 423 CB SER A 27 -12.809 -10.110 -13.717 1.00 15.00 C ATOM 424 OG SER A 27 -13.547 -10.951 -14.587 1.00 15.00 O ATOM 0 H SER A 27 -10.561 -9.269 -13.146 1.00 15.00 H new ATOM 0 HA SER A 27 -12.059 -9.247 -15.536 1.00 15.00 H new ATOM 0 HB2 SER A 27 -12.048 -10.695 -13.200 1.00 15.00 H new ATOM 0 HB3 SER A 27 -13.471 -9.702 -12.953 1.00 15.00 H new ATOM 0 HG SER A 27 -13.960 -11.674 -14.071 1.00 15.00 H new ATOM 430 N ASN A 28 -12.681 -6.855 -13.420 1.00 15.00 N ATOM 431 CA ASN A 28 -13.420 -5.614 -13.218 1.00 15.00 C ATOM 432 C ASN A 28 -12.698 -4.707 -12.223 1.00 15.00 C ATOM 433 O ASN A 28 -13.183 -4.475 -11.115 1.00 15.00 O ATOM 434 CB ASN A 28 -14.834 -5.918 -12.718 1.00 15.00 C ATOM 435 CG ASN A 28 -15.864 -4.951 -13.271 1.00 15.00 C ATOM 436 OD1 ASN A 28 -16.869 -5.362 -13.853 1.00 15.00 O ATOM 437 ND2 ASN A 28 -15.619 -3.659 -13.090 1.00 15.00 N ATOM 0 H ASN A 28 -11.914 -7.001 -12.763 1.00 15.00 H new ATOM 0 HA ASN A 28 -13.483 -5.095 -14.174 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -15.106 -6.935 -13.001 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -14.848 -5.876 -11.629 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -16.276 -2.961 -13.439 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -14.773 -3.364 -12.602 1.00 15.00 H new ATOM 444 N PRO A 29 -11.522 -4.180 -12.606 1.00 15.00 N ATOM 445 CA PRO A 29 -10.738 -3.299 -11.739 1.00 15.00 C ATOM 446 C PRO A 29 -11.365 -1.908 -11.609 1.00 15.00 C ATOM 447 O PRO A 29 -12.187 -1.678 -10.722 1.00 15.00 O ATOM 448 CB PRO A 29 -9.375 -3.236 -12.436 1.00 15.00 C ATOM 449 CG PRO A 29 -9.661 -3.511 -13.874 1.00 15.00 C ATOM 450 CD PRO A 29 -10.871 -4.408 -13.910 1.00 15.00 C ATOM 0 HA PRO A 29 -10.679 -3.669 -10.715 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -8.911 -2.258 -12.306 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -8.686 -3.973 -12.023 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -9.850 -2.584 -14.415 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -8.808 -3.992 -14.353 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -11.533 -4.152 -14.737 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -10.590 -5.453 -14.039 1.00 15.00 H new ATOM 458 N TYR A 30 -10.984 -0.988 -12.497 1.00 15.00 N ATOM 459 CA TYR A 30 -11.518 0.370 -12.484 1.00 15.00 C ATOM 460 C TYR A 30 -11.641 0.915 -11.062 1.00 15.00 C ATOM 461 O TYR A 30 -12.724 0.911 -10.476 1.00 15.00 O ATOM 462 CB TYR A 30 -12.876 0.392 -13.178 1.00 15.00 C ATOM 463 CG TYR A 30 -12.780 0.396 -14.687 1.00 15.00 C ATOM 464 CD1 TYR A 30 -11.991 -0.535 -15.351 1.00 15.00 C ATOM 465 CD2 TYR A 30 -13.474 1.329 -15.446 1.00 15.00 C ATOM 466 CE1 TYR A 30 -11.896 -0.538 -16.728 1.00 15.00 C ATOM 467 CE2 TYR A 30 -13.384 1.333 -16.825 1.00 15.00 C ATOM 468 CZ TYR A 30 -12.594 0.398 -17.461 1.00 15.00 C ATOM 469 OH TYR A 30 -12.503 0.399 -18.834 1.00 15.00 O ATOM 0 H TYR A 30 -10.304 -1.163 -13.237 1.00 15.00 H new ATOM 0 HA TYR A 30 -10.822 1.014 -13.021 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -13.452 -0.477 -12.860 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -13.427 1.275 -12.854 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -11.442 -1.269 -14.780 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -14.093 2.062 -14.951 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -11.278 -1.269 -17.228 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -13.930 2.065 -17.402 1.00 15.00 H new ATOM 0 HH TYR A 30 -13.057 1.121 -19.198 1.00 15.00 H new ATOM 479 N PRO A 31 -10.523 1.392 -10.486 1.00 15.00 N ATOM 480 CA PRO A 31 -10.507 1.940 -9.126 1.00 15.00 C ATOM 481 C PRO A 31 -11.193 3.298 -9.039 1.00 15.00 C ATOM 482 O PRO A 31 -10.684 4.295 -9.550 1.00 15.00 O ATOM 483 CB PRO A 31 -9.016 2.074 -8.818 1.00 15.00 C ATOM 484 CG PRO A 31 -8.370 2.243 -10.149 1.00 15.00 C ATOM 485 CD PRO A 31 -9.189 1.432 -11.115 1.00 15.00 C ATOM 0 HA PRO A 31 -11.047 1.305 -8.424 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -8.820 2.929 -8.171 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -8.637 1.191 -8.303 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -8.349 3.293 -10.442 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -7.337 1.897 -10.128 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -9.224 1.896 -12.101 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -8.778 0.431 -11.248 1.00 15.00 H new ATOM 493 N SER A 32 -12.349 3.331 -8.384 1.00 15.00 N ATOM 494 CA SER A 32 -13.101 4.569 -8.225 1.00 15.00 C ATOM 495 C SER A 32 -12.262 5.624 -7.514 1.00 15.00 C ATOM 496 O SER A 32 -11.113 5.375 -7.149 1.00 15.00 O ATOM 497 CB SER A 32 -14.388 4.311 -7.440 1.00 15.00 C ATOM 498 OG SER A 32 -14.280 3.135 -6.656 1.00 15.00 O ATOM 0 H SER A 32 -12.785 2.515 -7.955 1.00 15.00 H new ATOM 0 HA SER A 32 -13.358 4.940 -9.217 1.00 15.00 H new ATOM 0 HB2 SER A 32 -14.601 5.163 -6.795 1.00 15.00 H new ATOM 0 HB3 SER A 32 -15.226 4.216 -8.130 1.00 15.00 H new ATOM 0 HG SER A 32 -15.115 2.993 -6.163 1.00 15.00 H new ATOM 504 N GLU A 33 -12.842 6.802 -7.315 1.00 15.00 N ATOM 505 CA GLU A 33 -12.145 7.892 -6.643 1.00 15.00 C ATOM 506 C GLU A 33 -11.689 7.465 -5.252 1.00 15.00 C ATOM 507 O GLU A 33 -10.595 7.817 -4.811 1.00 15.00 O ATOM 508 CB GLU A 33 -13.052 9.120 -6.541 1.00 15.00 C ATOM 509 CG GLU A 33 -14.474 8.793 -6.116 1.00 15.00 C ATOM 510 CD GLU A 33 -15.505 9.228 -7.140 1.00 15.00 C ATOM 511 OE1 GLU A 33 -15.720 8.482 -8.120 1.00 15.00 O ATOM 512 OE2 GLU A 33 -16.096 10.314 -6.964 1.00 15.00 O ATOM 0 H GLU A 33 -13.792 7.027 -7.609 1.00 15.00 H new ATOM 0 HA GLU A 33 -11.265 8.149 -7.233 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -12.621 9.822 -5.827 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -13.077 9.624 -7.507 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -14.562 7.719 -5.951 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -14.685 9.280 -5.164 1.00 15.00 H new ATOM 519 N GLU A 34 -12.535 6.702 -4.565 1.00 15.00 N ATOM 520 CA GLU A 34 -12.221 6.224 -3.224 1.00 15.00 C ATOM 521 C GLU A 34 -11.128 5.158 -3.263 1.00 15.00 C ATOM 522 O GLU A 34 -10.420 4.948 -2.277 1.00 15.00 O ATOM 523 CB GLU A 34 -13.477 5.661 -2.555 1.00 15.00 C ATOM 524 CG GLU A 34 -13.606 6.041 -1.088 1.00 15.00 C ATOM 525 CD GLU A 34 -13.565 4.837 -0.167 1.00 15.00 C ATOM 526 OE1 GLU A 34 -14.608 4.165 -0.022 1.00 15.00 O ATOM 527 OE2 GLU A 34 -12.491 4.568 0.411 1.00 15.00 O ATOM 0 H GLU A 34 -13.444 6.402 -4.917 1.00 15.00 H new ATOM 0 HA GLU A 34 -11.854 7.069 -2.642 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -14.356 6.017 -3.093 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -13.469 4.574 -2.641 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -12.800 6.725 -0.822 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -14.543 6.578 -0.937 1.00 15.00 H new ATOM 534 N ALA A 35 -10.997 4.488 -4.403 1.00 15.00 N ATOM 535 CA ALA A 35 -9.992 3.446 -4.567 1.00 15.00 C ATOM 536 C ALA A 35 -8.619 4.049 -4.832 1.00 15.00 C ATOM 537 O ALA A 35 -7.654 3.752 -4.128 1.00 15.00 O ATOM 538 CB ALA A 35 -10.387 2.505 -5.695 1.00 15.00 C ATOM 0 H ALA A 35 -11.575 4.649 -5.228 1.00 15.00 H new ATOM 0 HA ALA A 35 -9.937 2.877 -3.639 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -9.627 1.731 -5.806 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -11.346 2.041 -5.463 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -10.472 3.067 -6.625 1.00 15.00 H new ATOM 544 N LYS A 36 -8.536 4.902 -5.848 1.00 15.00 N ATOM 545 CA LYS A 36 -7.278 5.549 -6.198 1.00 15.00 C ATOM 546 C LYS A 36 -6.744 6.345 -5.015 1.00 15.00 C ATOM 547 O LYS A 36 -5.552 6.306 -4.714 1.00 15.00 O ATOM 548 CB LYS A 36 -7.466 6.464 -7.410 1.00 15.00 C ATOM 549 CG LYS A 36 -8.581 7.482 -7.239 1.00 15.00 C ATOM 550 CD LYS A 36 -8.034 8.843 -6.844 1.00 15.00 C ATOM 551 CE LYS A 36 -9.098 9.925 -6.952 1.00 15.00 C ATOM 552 NZ LYS A 36 -9.303 10.363 -8.361 1.00 15.00 N ATOM 0 H LYS A 36 -9.324 5.160 -6.442 1.00 15.00 H new ATOM 0 HA LYS A 36 -6.553 4.777 -6.455 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -6.532 6.991 -7.605 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -7.676 5.852 -8.287 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -9.141 7.570 -8.170 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -9.280 7.134 -6.478 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -7.658 8.802 -5.822 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -7.189 9.097 -7.485 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -10.039 9.551 -6.547 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -8.808 10.782 -6.344 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -10.035 11.101 -8.392 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -8.412 10.743 -8.739 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -9.605 9.551 -8.937 1.00 15.00 H new ATOM 566 N GLU A 37 -7.639 7.057 -4.339 1.00 15.00 N ATOM 567 CA GLU A 37 -7.261 7.850 -3.179 1.00 15.00 C ATOM 568 C GLU A 37 -6.734 6.944 -2.073 1.00 15.00 C ATOM 569 O GLU A 37 -5.770 7.281 -1.386 1.00 15.00 O ATOM 570 CB GLU A 37 -8.457 8.658 -2.672 1.00 15.00 C ATOM 571 CG GLU A 37 -8.454 10.106 -3.135 1.00 15.00 C ATOM 572 CD GLU A 37 -7.787 11.035 -2.140 1.00 15.00 C ATOM 573 OE1 GLU A 37 -7.876 10.764 -0.923 1.00 15.00 O ATOM 574 OE2 GLU A 37 -7.177 12.034 -2.575 1.00 15.00 O ATOM 0 H GLU A 37 -8.630 7.100 -4.575 1.00 15.00 H new ATOM 0 HA GLU A 37 -6.473 8.543 -3.474 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -9.377 8.180 -3.009 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -8.465 8.634 -1.582 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -7.939 10.176 -4.093 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -9.481 10.433 -3.300 1.00 15.00 H new ATOM 581 N GLU A 38 -7.371 5.787 -1.915 1.00 15.00 N ATOM 582 CA GLU A 38 -6.965 4.823 -0.901 1.00 15.00 C ATOM 583 C GLU A 38 -5.538 4.355 -1.155 1.00 15.00 C ATOM 584 O GLU A 38 -4.680 4.435 -0.275 1.00 15.00 O ATOM 585 CB GLU A 38 -7.916 3.625 -0.895 1.00 15.00 C ATOM 586 CG GLU A 38 -9.121 3.809 0.010 1.00 15.00 C ATOM 587 CD GLU A 38 -8.977 3.073 1.328 1.00 15.00 C ATOM 588 OE1 GLU A 38 -8.722 1.851 1.301 1.00 15.00 O ATOM 589 OE2 GLU A 38 -9.119 3.719 2.388 1.00 15.00 O ATOM 0 H GLU A 38 -8.171 5.496 -2.477 1.00 15.00 H new ATOM 0 HA GLU A 38 -7.006 5.310 0.074 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -8.261 3.441 -1.912 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -7.367 2.738 -0.579 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -9.265 4.872 0.205 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -10.015 3.455 -0.504 1.00 15.00 H new ATOM 596 N LEU A 39 -5.285 3.874 -2.369 1.00 15.00 N ATOM 597 CA LEU A 39 -3.955 3.406 -2.738 1.00 15.00 C ATOM 598 C LEU A 39 -2.952 4.546 -2.647 1.00 15.00 C ATOM 599 O LEU A 39 -1.796 4.345 -2.277 1.00 15.00 O ATOM 600 CB LEU A 39 -3.959 2.837 -4.157 1.00 15.00 C ATOM 601 CG LEU A 39 -5.077 1.836 -4.455 1.00 15.00 C ATOM 602 CD1 LEU A 39 -5.148 1.541 -5.945 1.00 15.00 C ATOM 603 CD2 LEU A 39 -4.865 0.552 -3.665 1.00 15.00 C ATOM 0 H LEU A 39 -5.981 3.799 -3.111 1.00 15.00 H new ATOM 0 HA LEU A 39 -3.666 2.617 -2.043 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -4.036 3.664 -4.863 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -3.000 2.351 -4.339 1.00 15.00 H new ATOM 0 HG LEU A 39 -6.025 2.277 -4.148 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -5.949 0.827 -6.137 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -5.346 2.464 -6.490 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -4.199 1.120 -6.278 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -5.669 -0.149 -3.888 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -3.909 0.108 -3.942 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -4.865 0.777 -2.598 1.00 15.00 H new ATOM 615 N ALA A 40 -3.408 5.745 -2.993 1.00 15.00 N ATOM 616 CA ALA A 40 -2.558 6.927 -2.958 1.00 15.00 C ATOM 617 C ALA A 40 -1.904 7.095 -1.589 1.00 15.00 C ATOM 618 O ALA A 40 -0.739 7.480 -1.489 1.00 15.00 O ATOM 619 CB ALA A 40 -3.367 8.167 -3.311 1.00 15.00 C ATOM 0 H ALA A 40 -4.364 5.923 -3.301 1.00 15.00 H new ATOM 0 HA ALA A 40 -1.767 6.797 -3.696 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -2.720 9.044 -3.281 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -3.783 8.057 -4.312 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -4.177 8.289 -2.592 1.00 15.00 H new ATOM 625 N LYS A 41 -2.665 6.807 -0.536 1.00 15.00 N ATOM 626 CA LYS A 41 -2.164 6.928 0.829 1.00 15.00 C ATOM 627 C LYS A 41 -1.039 5.933 1.097 1.00 15.00 C ATOM 628 O LYS A 41 0.039 6.311 1.556 1.00 15.00 O ATOM 629 CB LYS A 41 -3.297 6.711 1.835 1.00 15.00 C ATOM 630 CG LYS A 41 -4.580 7.452 1.488 1.00 15.00 C ATOM 631 CD LYS A 41 -4.307 8.895 1.087 1.00 15.00 C ATOM 632 CE LYS A 41 -3.680 9.682 2.225 1.00 15.00 C ATOM 633 NZ LYS A 41 -4.677 10.534 2.931 1.00 15.00 N ATOM 0 H LYS A 41 -3.632 6.488 -0.603 1.00 15.00 H new ATOM 0 HA LYS A 41 -1.766 7.936 0.947 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -3.512 5.644 1.901 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -2.960 7.030 2.821 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -5.088 6.938 0.672 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -5.254 7.434 2.345 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -3.644 8.914 0.222 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -5.239 9.372 0.784 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -3.225 8.992 2.936 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -2.879 10.310 1.834 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -4.207 11.054 3.700 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -5.093 11.211 2.260 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -5.428 9.934 3.327 1.00 15.00 H new ATOM 647 N LYS A 42 -1.296 4.658 0.810 1.00 15.00 N ATOM 648 CA LYS A 42 -0.303 3.607 1.022 1.00 15.00 C ATOM 649 C LYS A 42 1.064 4.026 0.490 1.00 15.00 C ATOM 650 O LYS A 42 2.083 3.869 1.162 1.00 15.00 O ATOM 651 CB LYS A 42 -0.747 2.315 0.337 1.00 15.00 C ATOM 652 CG LYS A 42 -1.399 1.318 1.283 1.00 15.00 C ATOM 653 CD LYS A 42 -2.690 0.766 0.704 1.00 15.00 C ATOM 654 CE LYS A 42 -3.641 0.313 1.800 1.00 15.00 C ATOM 655 NZ LYS A 42 -5.051 0.257 1.324 1.00 15.00 N ATOM 0 H LYS A 42 -2.183 4.328 0.430 1.00 15.00 H new ATOM 0 HA LYS A 42 -0.219 3.438 2.095 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -1.449 2.559 -0.461 1.00 15.00 H new ATOM 0 HB3 LYS A 42 0.118 1.846 -0.132 1.00 15.00 H new ATOM 0 HG2 LYS A 42 -0.708 0.499 1.482 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -1.604 1.801 2.238 1.00 15.00 H new ATOM 0 HD2 LYS A 42 -3.173 1.530 0.094 1.00 15.00 H new ATOM 0 HD3 LYS A 42 -2.466 -0.073 0.045 1.00 15.00 H new ATOM 0 HE2 LYS A 42 -3.339 -0.671 2.158 1.00 15.00 H new ATOM 0 HE3 LYS A 42 -3.571 0.996 2.647 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 -5.667 -0.056 2.101 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 -5.348 1.202 1.006 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 -5.124 -0.414 0.532 1.00 15.00 H new ATOM 669 N CYS A 43 1.073 4.559 -0.725 1.00 15.00 N ATOM 670 CA CYS A 43 2.307 5.003 -1.359 1.00 15.00 C ATOM 671 C CYS A 43 2.661 6.424 -0.942 1.00 15.00 C ATOM 672 O CYS A 43 3.807 6.851 -1.078 1.00 15.00 O ATOM 673 CB CYS A 43 2.167 4.941 -2.879 1.00 15.00 C ATOM 674 SG CYS A 43 3.708 4.587 -3.751 1.00 15.00 S ATOM 0 H CYS A 43 0.236 4.695 -1.293 1.00 15.00 H new ATOM 0 HA CYS A 43 3.107 4.337 -1.035 1.00 15.00 H new ATOM 0 HB2 CYS A 43 1.434 4.175 -3.134 1.00 15.00 H new ATOM 0 HB3 CYS A 43 1.771 5.892 -3.235 1.00 15.00 H new ATOM 0 HG CYS A 43 4.382 3.691 -3.094 1.00 15.00 H new ATOM 680 N GLY A 44 1.670 7.164 -0.453 1.00 15.00 N ATOM 681 CA GLY A 44 1.911 8.535 -0.053 1.00 15.00 C ATOM 682 C GLY A 44 2.400 9.372 -1.216 1.00 15.00 C ATOM 683 O GLY A 44 3.113 10.358 -1.031 1.00 15.00 O ATOM 0 H GLY A 44 0.711 6.840 -0.328 1.00 15.00 H new ATOM 0 HA2 GLY A 44 0.993 8.966 0.347 1.00 15.00 H new ATOM 0 HA3 GLY A 44 2.649 8.557 0.749 1.00 15.00 H new ATOM 687 N ILE A 45 2.019 8.963 -2.424 1.00 15.00 N ATOM 688 CA ILE A 45 2.421 9.660 -3.636 1.00 15.00 C ATOM 689 C ILE A 45 1.361 10.680 -4.063 1.00 15.00 C ATOM 690 O ILE A 45 0.891 11.478 -3.253 1.00 15.00 O ATOM 691 CB ILE A 45 2.706 8.641 -4.769 1.00 15.00 C ATOM 692 CG1 ILE A 45 1.482 7.745 -5.021 1.00 15.00 C ATOM 693 CG2 ILE A 45 3.920 7.796 -4.411 1.00 15.00 C ATOM 694 CD1 ILE A 45 1.758 6.582 -5.950 1.00 15.00 C ATOM 0 H ILE A 45 1.429 8.147 -2.586 1.00 15.00 H new ATOM 0 HA ILE A 45 3.339 10.211 -3.430 1.00 15.00 H new ATOM 0 HB ILE A 45 2.914 9.191 -5.687 1.00 15.00 H new ATOM 0 HG12 ILE A 45 1.123 7.359 -4.067 1.00 15.00 H new ATOM 0 HG13 ILE A 45 0.680 8.351 -5.441 1.00 15.00 H new ATOM 0 HG21 ILE A 45 4.115 7.082 -5.211 1.00 15.00 H new ATOM 0 HG22 ILE A 45 4.788 8.442 -4.282 1.00 15.00 H new ATOM 0 HG23 ILE A 45 3.728 7.257 -3.483 1.00 15.00 H new ATOM 0 HD11 ILE A 45 0.848 5.996 -6.080 1.00 15.00 H new ATOM 0 HD12 ILE A 45 2.087 6.960 -6.918 1.00 15.00 H new ATOM 0 HD13 ILE A 45 2.538 5.952 -5.522 1.00 15.00 H new ATOM 706 N THR A 46 0.973 10.623 -5.322 1.00 15.00 N ATOM 707 CA THR A 46 -0.034 11.482 -5.878 1.00 15.00 C ATOM 708 C THR A 46 -0.847 10.622 -6.792 1.00 15.00 C ATOM 709 O THR A 46 -0.305 9.828 -7.555 1.00 15.00 O ATOM 710 CB THR A 46 0.559 12.656 -6.645 1.00 15.00 C ATOM 711 OG1 THR A 46 1.426 12.203 -7.669 1.00 15.00 O ATOM 712 CG2 THR A 46 1.334 13.618 -5.771 1.00 15.00 C ATOM 0 H THR A 46 1.362 9.962 -5.994 1.00 15.00 H new ATOM 0 HA THR A 46 -0.633 11.923 -5.081 1.00 15.00 H new ATOM 0 HB THR A 46 -0.297 13.186 -7.062 1.00 15.00 H new ATOM 0 HG1 THR A 46 1.341 11.231 -7.763 1.00 15.00 H new ATOM 0 HG21 THR A 46 1.728 14.429 -6.383 1.00 15.00 H new ATOM 0 HG22 THR A 46 0.674 14.028 -5.007 1.00 15.00 H new ATOM 0 HG23 THR A 46 2.159 13.091 -5.293 1.00 15.00 H new ATOM 720 N VAL A 47 -2.130 10.724 -6.672 1.00 15.00 N ATOM 721 CA VAL A 47 -3.007 9.908 -7.433 1.00 15.00 C ATOM 722 C VAL A 47 -2.657 9.836 -8.894 1.00 15.00 C ATOM 723 O VAL A 47 -2.872 8.810 -9.513 1.00 15.00 O ATOM 724 CB VAL A 47 -4.436 10.339 -7.197 1.00 15.00 C ATOM 725 CG1 VAL A 47 -5.256 10.349 -8.466 1.00 15.00 C ATOM 726 CG2 VAL A 47 -4.964 9.395 -6.177 1.00 15.00 C ATOM 0 H VAL A 47 -2.596 11.377 -6.042 1.00 15.00 H new ATOM 0 HA VAL A 47 -2.887 8.883 -7.081 1.00 15.00 H new ATOM 0 HB VAL A 47 -4.490 11.370 -6.847 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -6.274 10.666 -8.239 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -4.811 11.041 -9.181 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -5.275 9.347 -8.895 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -6.001 9.645 -5.952 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -4.911 8.377 -6.562 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -4.367 9.471 -5.268 1.00 15.00 H new ATOM 736 N SER A 48 -2.093 10.880 -9.451 1.00 15.00 N ATOM 737 CA SER A 48 -1.721 10.806 -10.852 1.00 15.00 C ATOM 738 C SER A 48 -0.781 9.621 -11.047 1.00 15.00 C ATOM 739 O SER A 48 -0.807 8.963 -12.085 1.00 15.00 O ATOM 740 CB SER A 48 -1.081 12.109 -11.334 1.00 15.00 C ATOM 741 OG SER A 48 -0.131 12.587 -10.397 1.00 15.00 O ATOM 0 H SER A 48 -1.885 11.762 -8.982 1.00 15.00 H new ATOM 0 HA SER A 48 -2.618 10.661 -11.454 1.00 15.00 H new ATOM 0 HB2 SER A 48 -0.597 11.946 -12.297 1.00 15.00 H new ATOM 0 HB3 SER A 48 -1.854 12.862 -11.490 1.00 15.00 H new ATOM 0 HG SER A 48 0.265 13.420 -10.729 1.00 15.00 H new ATOM 747 N GLN A 49 -0.003 9.300 -10.010 1.00 15.00 N ATOM 748 CA GLN A 49 0.867 8.133 -10.063 1.00 15.00 C ATOM 749 C GLN A 49 -0.038 6.922 -10.243 1.00 15.00 C ATOM 750 O GLN A 49 0.232 6.025 -11.038 1.00 15.00 O ATOM 751 CB GLN A 49 1.703 8.002 -8.782 1.00 15.00 C ATOM 752 CG GLN A 49 3.163 8.385 -8.963 1.00 15.00 C ATOM 753 CD GLN A 49 3.334 9.730 -9.643 1.00 15.00 C ATOM 754 OE1 GLN A 49 2.787 10.738 -9.195 1.00 15.00 O ATOM 755 NE2 GLN A 49 4.097 9.752 -10.729 1.00 15.00 N ATOM 0 H GLN A 49 0.040 9.826 -9.137 1.00 15.00 H new ATOM 0 HA GLN A 49 1.575 8.220 -10.887 1.00 15.00 H new ATOM 0 HB2 GLN A 49 1.265 8.631 -8.007 1.00 15.00 H new ATOM 0 HB3 GLN A 49 1.648 6.973 -8.426 1.00 15.00 H new ATOM 0 HG2 GLN A 49 3.652 8.410 -7.989 1.00 15.00 H new ATOM 0 HG3 GLN A 49 3.666 7.618 -9.552 1.00 15.00 H new ATOM 0 HE21 GLN A 49 4.531 8.892 -11.065 1.00 15.00 H new ATOM 0 HE22 GLN A 49 4.249 10.629 -11.228 1.00 15.00 H new ATOM 764 N VAL A 50 -1.161 6.971 -9.526 1.00 15.00 N ATOM 765 CA VAL A 50 -2.196 5.963 -9.604 1.00 15.00 C ATOM 766 C VAL A 50 -3.058 6.281 -10.822 1.00 15.00 C ATOM 767 O VAL A 50 -3.112 5.511 -11.781 1.00 15.00 O ATOM 768 CB VAL A 50 -3.060 5.981 -8.320 1.00 15.00 C ATOM 769 CG1 VAL A 50 -4.293 5.099 -8.459 1.00 15.00 C ATOM 770 CG2 VAL A 50 -2.228 5.566 -7.112 1.00 15.00 C ATOM 0 H VAL A 50 -1.371 7.723 -8.870 1.00 15.00 H new ATOM 0 HA VAL A 50 -1.754 4.971 -9.696 1.00 15.00 H new ATOM 0 HB VAL A 50 -3.408 7.003 -8.168 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -4.874 5.138 -7.538 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -4.904 5.456 -9.288 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -3.985 4.071 -8.651 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -2.851 5.584 -6.218 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -1.842 4.558 -7.265 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -1.395 6.259 -6.988 1.00 15.00 H new ATOM 780 N SER A 51 -3.701 7.452 -10.783 1.00 15.00 N ATOM 781 CA SER A 51 -4.538 7.928 -11.881 1.00 15.00 C ATOM 782 C SER A 51 -3.946 7.564 -13.242 1.00 15.00 C ATOM 783 O SER A 51 -4.652 7.088 -14.131 1.00 15.00 O ATOM 784 CB SER A 51 -4.715 9.445 -11.787 1.00 15.00 C ATOM 785 OG SER A 51 -6.071 9.813 -11.970 1.00 15.00 O ATOM 0 H SER A 51 -3.654 8.093 -9.991 1.00 15.00 H new ATOM 0 HA SER A 51 -5.507 7.438 -11.792 1.00 15.00 H new ATOM 0 HB2 SER A 51 -4.368 9.795 -10.815 1.00 15.00 H new ATOM 0 HB3 SER A 51 -4.098 9.934 -12.541 1.00 15.00 H new ATOM 0 HG SER A 51 -6.157 10.787 -11.904 1.00 15.00 H new ATOM 791 N ASN A 52 -2.649 7.802 -13.397 1.00 15.00 N ATOM 792 CA ASN A 52 -1.953 7.512 -14.649 1.00 15.00 C ATOM 793 C ASN A 52 -1.677 6.019 -14.824 1.00 15.00 C ATOM 794 O ASN A 52 -1.767 5.494 -15.934 1.00 15.00 O ATOM 795 CB ASN A 52 -0.637 8.288 -14.724 1.00 15.00 C ATOM 796 CG ASN A 52 -0.843 9.791 -14.683 1.00 15.00 C ATOM 797 OD1 ASN A 52 -0.188 10.497 -13.918 1.00 15.00 O ATOM 798 ND2 ASN A 52 -1.756 10.287 -15.511 1.00 15.00 N ATOM 0 H ASN A 52 -2.054 8.197 -12.669 1.00 15.00 H new ATOM 0 HA ASN A 52 -2.612 7.828 -15.458 1.00 15.00 H new ATOM 0 HB2 ASN A 52 0.004 7.990 -13.894 1.00 15.00 H new ATOM 0 HB3 ASN A 52 -0.114 8.022 -15.643 1.00 15.00 H new ATOM 0 HD21 ASN A 52 -1.937 11.291 -15.529 1.00 15.00 H new ATOM 0 HD22 ASN A 52 -2.276 9.664 -16.129 1.00 15.00 H new ATOM 805 N TRP A 53 -1.327 5.339 -13.734 1.00 15.00 N ATOM 806 CA TRP A 53 -1.024 3.913 -13.794 1.00 15.00 C ATOM 807 C TRP A 53 -2.171 3.128 -14.416 1.00 15.00 C ATOM 808 O TRP A 53 -2.024 2.518 -15.471 1.00 15.00 O ATOM 809 CB TRP A 53 -0.742 3.376 -12.390 1.00 15.00 C ATOM 810 CG TRP A 53 -0.146 2.001 -12.374 1.00 15.00 C ATOM 811 CD1 TRP A 53 1.181 1.678 -12.364 1.00 15.00 C ATOM 812 CD2 TRP A 53 -0.860 0.760 -12.357 1.00 15.00 C ATOM 813 NE1 TRP A 53 1.334 0.312 -12.340 1.00 15.00 N ATOM 814 CE2 TRP A 53 0.095 -0.273 -12.336 1.00 15.00 C ATOM 815 CE3 TRP A 53 -2.214 0.426 -12.357 1.00 15.00 C ATOM 816 CZ2 TRP A 53 -0.266 -1.620 -12.314 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.571 -0.908 -12.337 1.00 15.00 C ATOM 818 CH2 TRP A 53 -1.601 -1.917 -12.314 1.00 15.00 C ATOM 0 H TRP A 53 -1.247 5.751 -12.804 1.00 15.00 H new ATOM 0 HA TRP A 53 -0.141 3.787 -14.420 1.00 15.00 H new ATOM 0 HB2 TRP A 53 -0.065 4.061 -11.879 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -1.672 3.365 -11.822 1.00 15.00 H new ATOM 0 HD1 TRP A 53 1.992 2.391 -12.374 1.00 15.00 H new ATOM 0 HE1 TRP A 53 2.225 -0.185 -12.327 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -2.970 1.197 -12.372 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 0.481 -2.400 -12.298 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.617 -1.177 -12.339 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -1.913 -2.951 -12.296 1.00 15.00 H new ATOM 829 N PHE A 54 -3.308 3.141 -13.738 1.00 15.00 N ATOM 830 CA PHE A 54 -4.485 2.417 -14.194 1.00 15.00 C ATOM 831 C PHE A 54 -4.970 2.916 -15.550 1.00 15.00 C ATOM 832 O PHE A 54 -5.322 2.122 -16.413 1.00 15.00 O ATOM 833 CB PHE A 54 -5.600 2.516 -13.151 1.00 15.00 C ATOM 834 CG PHE A 54 -5.163 2.026 -11.801 1.00 15.00 C ATOM 835 CD1 PHE A 54 -4.391 2.830 -10.983 1.00 15.00 C ATOM 836 CD2 PHE A 54 -5.494 0.754 -11.367 1.00 15.00 C ATOM 837 CE1 PHE A 54 -3.953 2.385 -9.757 1.00 15.00 C ATOM 838 CE2 PHE A 54 -5.065 0.297 -10.135 1.00 15.00 C ATOM 839 CZ PHE A 54 -4.291 1.114 -9.327 1.00 15.00 C ATOM 0 H PHE A 54 -3.441 3.649 -12.864 1.00 15.00 H new ATOM 0 HA PHE A 54 -4.205 1.371 -14.318 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -5.928 3.552 -13.070 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.460 1.935 -13.485 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -4.127 3.824 -11.312 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -6.093 0.113 -11.997 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -3.348 3.025 -9.133 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -5.333 -0.695 -9.803 1.00 15.00 H new ATOM 0 HZ PHE A 54 -3.952 0.760 -8.364 1.00 15.00 H new ATOM 849 N GLY A 55 -4.984 4.230 -15.740 1.00 15.00 N ATOM 850 CA GLY A 55 -5.432 4.791 -17.008 1.00 15.00 C ATOM 851 C GLY A 55 -4.991 3.966 -18.210 1.00 15.00 C ATOM 852 O GLY A 55 -5.811 3.590 -19.048 1.00 15.00 O ATOM 0 H GLY A 55 -4.695 4.917 -15.044 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -6.520 4.864 -17.003 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -5.045 5.805 -17.108 1.00 15.00 H new ATOM 856 N ASN A 56 -3.697 3.679 -18.280 1.00 15.00 N ATOM 857 CA ASN A 56 -3.135 2.886 -19.363 1.00 15.00 C ATOM 858 C ASN A 56 -2.974 1.435 -18.934 1.00 15.00 C ATOM 859 O ASN A 56 -3.347 0.514 -19.661 1.00 15.00 O ATOM 860 CB ASN A 56 -1.784 3.457 -19.797 1.00 15.00 C ATOM 861 CG ASN A 56 -0.800 3.552 -18.648 1.00 15.00 C ATOM 862 OD1 ASN A 56 -0.230 2.549 -18.218 1.00 15.00 O ATOM 863 ND2 ASN A 56 -0.596 4.763 -18.143 1.00 15.00 N ATOM 0 H ASN A 56 -3.012 3.988 -17.591 1.00 15.00 H new ATOM 0 HA ASN A 56 -3.822 2.926 -20.209 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -1.362 2.829 -20.582 1.00 15.00 H new ATOM 0 HB3 ASN A 56 -1.933 4.447 -20.227 1.00 15.00 H new ATOM 0 HD21 ASN A 56 0.055 4.889 -17.368 1.00 15.00 H new ATOM 0 HD22 ASN A 56 -1.090 5.567 -18.530 1.00 15.00 H new ATOM 870 N LYS A 57 -2.408 1.242 -17.744 1.00 15.00 N ATOM 871 CA LYS A 57 -2.190 -0.096 -17.216 1.00 15.00 C ATOM 872 C LYS A 57 -3.502 -0.853 -17.075 1.00 15.00 C ATOM 873 O LYS A 57 -3.504 -2.081 -16.983 1.00 15.00 O ATOM 874 CB LYS A 57 -1.460 -0.047 -15.873 1.00 15.00 C ATOM 875 CG LYS A 57 -0.660 -1.307 -15.581 1.00 15.00 C ATOM 876 CD LYS A 57 0.825 -1.010 -15.448 1.00 15.00 C ATOM 877 CE LYS A 57 1.617 -2.269 -15.135 1.00 15.00 C ATOM 878 NZ LYS A 57 1.192 -3.418 -15.980 1.00 15.00 N ATOM 0 H LYS A 57 -2.094 1.995 -17.132 1.00 15.00 H new ATOM 0 HA LYS A 57 -1.562 -0.629 -17.930 1.00 15.00 H new ATOM 0 HB2 LYS A 57 -0.789 0.812 -15.862 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -2.188 0.107 -15.076 1.00 15.00 H new ATOM 0 HG2 LYS A 57 -1.024 -1.764 -14.661 1.00 15.00 H new ATOM 0 HG3 LYS A 57 -0.816 -2.031 -16.380 1.00 15.00 H new ATOM 0 HD2 LYS A 57 1.193 -0.567 -16.374 1.00 15.00 H new ATOM 0 HD3 LYS A 57 0.981 -0.275 -14.659 1.00 15.00 H new ATOM 0 HE2 LYS A 57 2.679 -2.078 -15.290 1.00 15.00 H new ATOM 0 HE3 LYS A 57 1.490 -2.526 -14.083 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 1.898 -4.179 -15.912 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 0.271 -3.770 -15.650 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 1.110 -3.110 -16.970 1.00 15.00 H new