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 Set 1.1: A 48 SER OG : rot 86:sc= 0.00174 USER MOD Set 1.2: A 52 ASN : amide:sc= -3.19 K(o=-3.2,f=-6.7!) USER MOD Set 2.1: A 19 ASN : amide:sc= -0.771 X(o=-0.74,f=-0.46) USER MOD Set 2.2: A 57 LYS NZ :NH3+ -160:sc= 0.0309 (180deg=0.000965) USER MOD Single : A 13 GLN : amide:sc= -5.04 K(o=-5,f=-6.3!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 30:sc= -1.14 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 : +bothHN:sc= -13.2! C(o=-13!,f=-21!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -2.24 K(o=-2.2,f=-4.6!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.091 USER MOD Single : A 36 LYS NZ :NH3+ -168:sc= -0.854 (180deg=-1.08) USER MOD Single : A 41 LYS NZ :NH3+ -148:sc= -1.72 (180deg=-3.86!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 CYS SG : rot -3:sc= -3.12! USER MOD Single : A 46 THR OG1 : rot 180:sc= -2.55 USER MOD Single : A 49 GLN : amide:sc= -0.273 K(o=-0.27,f=-2.3!) USER MOD Single : A 51 SER OG : rot 180:sc= -0.97 USER MOD Single : A 56 ASN : amide:sc= -0.189 X(o=-0.19,f=-0.036) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 7.245 -1.417 -2.608 1.00 15.00 N ATOM 187 CA GLN A 13 6.269 -2.449 -2.943 1.00 15.00 C ATOM 188 C GLN A 13 4.889 -1.878 -3.274 1.00 15.00 C ATOM 189 O GLN A 13 3.876 -2.548 -3.081 1.00 15.00 O ATOM 190 CB GLN A 13 6.156 -3.454 -1.798 1.00 15.00 C ATOM 191 CG GLN A 13 7.185 -4.573 -1.869 1.00 15.00 C ATOM 192 CD GLN A 13 6.990 -5.470 -3.077 1.00 15.00 C ATOM 193 OE1 GLN A 13 6.361 -6.524 -2.986 1.00 15.00 O ATOM 194 NE2 GLN A 13 7.534 -5.058 -4.218 1.00 15.00 N ATOM 0 HA GLN A 13 6.631 -2.947 -3.842 1.00 15.00 H new ATOM 0 HB2 GLN A 13 6.268 -2.927 -0.850 1.00 15.00 H new ATOM 0 HB3 GLN A 13 5.157 -3.889 -1.804 1.00 15.00 H new ATOM 0 HG2 GLN A 13 8.185 -4.140 -1.900 1.00 15.00 H new ATOM 0 HG3 GLN A 13 7.126 -5.174 -0.962 1.00 15.00 H new ATOM 0 HE21 GLN A 13 8.048 -4.177 -4.249 1.00 15.00 H new ATOM 0 HE22 GLN A 13 7.438 -5.623 -5.062 1.00 15.00 H new ATOM 203 N ALA A 14 4.845 -0.656 -3.783 1.00 15.00 N ATOM 204 CA ALA A 14 3.571 -0.045 -4.144 1.00 15.00 C ATOM 205 C ALA A 14 3.082 -0.599 -5.477 1.00 15.00 C ATOM 206 O ALA A 14 1.941 -1.040 -5.602 1.00 15.00 O ATOM 207 CB ALA A 14 3.705 1.468 -4.212 1.00 15.00 C ATOM 0 H ALA A 14 5.664 -0.073 -3.954 1.00 15.00 H new ATOM 0 HA ALA A 14 2.838 -0.288 -3.375 1.00 15.00 H new ATOM 0 HB1 ALA A 14 2.745 1.907 -4.483 1.00 15.00 H new ATOM 0 HB2 ALA A 14 4.017 1.850 -3.240 1.00 15.00 H new ATOM 0 HB3 ALA A 14 4.450 1.734 -4.962 1.00 15.00 H new ATOM 213 N THR A 15 3.966 -0.593 -6.466 1.00 15.00 N ATOM 214 CA THR A 15 3.647 -1.111 -7.791 1.00 15.00 C ATOM 215 C THR A 15 3.146 -2.548 -7.695 1.00 15.00 C ATOM 216 O THR A 15 2.409 -3.019 -8.561 1.00 15.00 O ATOM 217 CB THR A 15 4.889 -1.048 -8.682 1.00 15.00 C ATOM 218 OG1 THR A 15 5.153 0.285 -9.078 1.00 15.00 O ATOM 219 CG2 THR A 15 4.788 -1.890 -9.936 1.00 15.00 C ATOM 0 H THR A 15 4.916 -0.233 -6.375 1.00 15.00 H new ATOM 0 HA THR A 15 2.859 -0.498 -8.228 1.00 15.00 H new ATOM 0 HB THR A 15 5.696 -1.450 -8.069 1.00 15.00 H new ATOM 0 HG1 THR A 15 5.952 0.306 -9.646 1.00 15.00 H new ATOM 0 HG21 THR A 15 5.707 -1.793 -10.515 1.00 15.00 H new ATOM 0 HG22 THR A 15 4.641 -2.935 -9.662 1.00 15.00 H new ATOM 0 HG23 THR A 15 3.944 -1.550 -10.536 1.00 15.00 H new ATOM 227 N GLU A 16 3.533 -3.234 -6.624 1.00 15.00 N ATOM 228 CA GLU A 16 3.098 -4.605 -6.411 1.00 15.00 C ATOM 229 C GLU A 16 1.691 -4.586 -5.839 1.00 15.00 C ATOM 230 O GLU A 16 0.887 -5.482 -6.087 1.00 15.00 O ATOM 231 CB GLU A 16 4.069 -5.357 -5.487 1.00 15.00 C ATOM 232 CG GLU A 16 3.891 -5.063 -4.005 1.00 15.00 C ATOM 233 CD GLU A 16 3.649 -6.316 -3.186 1.00 15.00 C ATOM 234 OE1 GLU A 16 4.084 -7.402 -3.622 1.00 15.00 O ATOM 235 OE2 GLU A 16 3.023 -6.211 -2.111 1.00 15.00 O ATOM 0 H GLU A 16 4.143 -2.863 -5.896 1.00 15.00 H new ATOM 0 HA GLU A 16 3.093 -5.138 -7.362 1.00 15.00 H new ATOM 0 HB2 GLU A 16 3.947 -6.428 -5.648 1.00 15.00 H new ATOM 0 HB3 GLU A 16 5.090 -5.106 -5.773 1.00 15.00 H new ATOM 0 HG2 GLU A 16 4.779 -4.555 -3.630 1.00 15.00 H new ATOM 0 HG3 GLU A 16 3.053 -4.379 -3.872 1.00 15.00 H new ATOM 242 N ILE A 17 1.400 -3.520 -5.102 1.00 15.00 N ATOM 243 CA ILE A 17 0.091 -3.319 -4.517 1.00 15.00 C ATOM 244 C ILE A 17 -0.886 -2.977 -5.627 1.00 15.00 C ATOM 245 O ILE A 17 -1.989 -3.520 -5.707 1.00 15.00 O ATOM 246 CB ILE A 17 0.142 -2.169 -3.483 1.00 15.00 C ATOM 247 CG1 ILE A 17 0.681 -2.655 -2.128 1.00 15.00 C ATOM 248 CG2 ILE A 17 -1.225 -1.520 -3.311 1.00 15.00 C ATOM 249 CD1 ILE A 17 0.809 -4.157 -2.009 1.00 15.00 C ATOM 0 H ILE A 17 2.067 -2.776 -4.897 1.00 15.00 H new ATOM 0 HA ILE A 17 -0.230 -4.227 -4.006 1.00 15.00 H new ATOM 0 HB ILE A 17 0.830 -1.418 -3.870 1.00 15.00 H new ATOM 0 HG12 ILE A 17 1.659 -2.205 -1.957 1.00 15.00 H new ATOM 0 HG13 ILE A 17 0.022 -2.295 -1.338 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -1.156 -0.716 -2.578 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -1.557 -1.113 -4.266 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -1.941 -2.266 -2.965 1.00 15.00 H new ATOM 0 HD11 ILE A 17 1.196 -4.412 -1.022 1.00 15.00 H new ATOM 0 HD12 ILE A 17 -0.170 -4.617 -2.145 1.00 15.00 H new ATOM 0 HD13 ILE A 17 1.493 -4.526 -2.773 1.00 15.00 H new ATOM 261 N LEU A 18 -0.442 -2.084 -6.496 1.00 15.00 N ATOM 262 CA LEU A 18 -1.222 -1.658 -7.641 1.00 15.00 C ATOM 263 C LEU A 18 -1.432 -2.832 -8.578 1.00 15.00 C ATOM 264 O LEU A 18 -2.552 -3.122 -8.998 1.00 15.00 O ATOM 265 CB LEU A 18 -0.472 -0.550 -8.364 1.00 15.00 C ATOM 266 CG LEU A 18 -0.035 0.611 -7.471 1.00 15.00 C ATOM 267 CD1 LEU A 18 0.631 1.698 -8.295 1.00 15.00 C ATOM 268 CD2 LEU A 18 -1.226 1.166 -6.705 1.00 15.00 C ATOM 0 H LEU A 18 0.471 -1.635 -6.425 1.00 15.00 H new ATOM 0 HA LEU A 18 -2.193 -1.289 -7.311 1.00 15.00 H new ATOM 0 HB2 LEU A 18 0.411 -0.977 -8.840 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -1.106 -0.160 -9.160 1.00 15.00 H new ATOM 0 HG LEU A 18 0.693 0.239 -6.750 1.00 15.00 H new ATOM 0 HD11 LEU A 18 0.935 2.516 -7.641 1.00 15.00 H new ATOM 0 HD12 LEU A 18 1.508 1.289 -8.796 1.00 15.00 H new ATOM 0 HD13 LEU A 18 -0.071 2.071 -9.040 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -0.899 1.992 -6.073 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -1.977 1.523 -7.409 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -1.656 0.381 -6.083 1.00 15.00 H new ATOM 280 N ASN A 19 -0.335 -3.517 -8.882 1.00 15.00 N ATOM 281 CA ASN A 19 -0.382 -4.680 -9.749 1.00 15.00 C ATOM 282 C ASN A 19 -1.208 -5.767 -9.086 1.00 15.00 C ATOM 283 O ASN A 19 -1.981 -6.459 -9.740 1.00 15.00 O ATOM 284 CB ASN A 19 1.029 -5.193 -10.044 1.00 15.00 C ATOM 285 CG ASN A 19 1.665 -4.486 -11.225 1.00 15.00 C ATOM 286 OD1 ASN A 19 2.590 -3.691 -11.063 1.00 15.00 O ATOM 287 ND2 ASN A 19 1.169 -4.774 -12.422 1.00 15.00 N ATOM 0 H ASN A 19 0.597 -3.284 -8.539 1.00 15.00 H new ATOM 0 HA ASN A 19 -0.844 -4.399 -10.695 1.00 15.00 H new ATOM 0 HB2 ASN A 19 1.654 -5.056 -9.162 1.00 15.00 H new ATOM 0 HB3 ASN A 19 0.989 -6.264 -10.243 1.00 15.00 H new ATOM 0 HD21 ASN A 19 1.556 -4.330 -13.255 1.00 15.00 H new ATOM 0 HD22 ASN A 19 0.401 -5.440 -12.509 1.00 15.00 H new ATOM 294 N GLU A 20 -1.053 -5.891 -7.771 1.00 15.00 N ATOM 295 CA GLU A 20 -1.805 -6.875 -7.011 1.00 15.00 C ATOM 296 C GLU A 20 -3.280 -6.507 -7.011 1.00 15.00 C ATOM 297 O GLU A 20 -4.148 -7.380 -7.001 1.00 15.00 O ATOM 298 CB GLU A 20 -1.286 -6.965 -5.573 1.00 15.00 C ATOM 299 CG GLU A 20 -2.083 -7.917 -4.695 1.00 15.00 C ATOM 300 CD GLU A 20 -1.297 -8.398 -3.492 1.00 15.00 C ATOM 301 OE1 GLU A 20 -0.229 -9.018 -3.689 1.00 15.00 O ATOM 302 OE2 GLU A 20 -1.748 -8.157 -2.352 1.00 15.00 O ATOM 0 H GLU A 20 -0.415 -5.323 -7.214 1.00 15.00 H new ATOM 0 HA GLU A 20 -1.676 -7.849 -7.482 1.00 15.00 H new ATOM 0 HB2 GLU A 20 -0.245 -7.287 -5.591 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -1.305 -5.971 -5.126 1.00 15.00 H new ATOM 0 HG2 GLU A 20 -2.991 -7.418 -4.355 1.00 15.00 H new ATOM 0 HG3 GLU A 20 -2.395 -8.777 -5.288 1.00 15.00 H new ATOM 309 N TYR A 21 -3.562 -5.204 -7.038 1.00 15.00 N ATOM 310 CA TYR A 21 -4.941 -4.735 -7.058 1.00 15.00 C ATOM 311 C TYR A 21 -5.533 -4.895 -8.454 1.00 15.00 C ATOM 312 O TYR A 21 -6.432 -5.707 -8.673 1.00 15.00 O ATOM 313 CB TYR A 21 -5.010 -3.271 -6.617 1.00 15.00 C ATOM 314 CG TYR A 21 -6.420 -2.731 -6.535 1.00 15.00 C ATOM 315 CD1 TYR A 21 -7.399 -3.404 -5.818 1.00 15.00 C ATOM 316 CD2 TYR A 21 -6.774 -1.556 -7.187 1.00 15.00 C ATOM 317 CE1 TYR A 21 -8.691 -2.924 -5.750 1.00 15.00 C ATOM 318 CE2 TYR A 21 -8.066 -1.069 -7.125 1.00 15.00 C ATOM 319 CZ TYR A 21 -9.021 -1.756 -6.406 1.00 15.00 C ATOM 320 OH TYR A 21 -10.309 -1.277 -6.342 1.00 15.00 O ATOM 0 H TYR A 21 -2.860 -4.464 -7.046 1.00 15.00 H new ATOM 0 HA TYR A 21 -5.524 -5.337 -6.361 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -4.534 -3.171 -5.642 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -4.436 -2.662 -7.316 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -7.145 -4.319 -5.304 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -6.028 -1.015 -7.751 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -9.440 -3.460 -5.186 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -8.326 -0.155 -7.637 1.00 15.00 H new ATOM 0 HH TYR A 21 -10.715 -1.542 -5.490 1.00 15.00 H new ATOM 330 N PHE A 22 -5.003 -4.119 -9.392 1.00 15.00 N ATOM 331 CA PHE A 22 -5.442 -4.139 -10.788 1.00 15.00 C ATOM 332 C PHE A 22 -5.765 -5.554 -11.269 1.00 15.00 C ATOM 333 O PHE A 22 -6.796 -5.787 -11.894 1.00 15.00 O ATOM 334 CB PHE A 22 -4.344 -3.525 -11.657 1.00 15.00 C ATOM 335 CG PHE A 22 -4.565 -3.664 -13.136 1.00 15.00 C ATOM 336 CD1 PHE A 22 -5.649 -3.057 -13.750 1.00 15.00 C ATOM 337 CD2 PHE A 22 -3.676 -4.391 -13.914 1.00 15.00 C ATOM 338 CE1 PHE A 22 -5.844 -3.172 -15.115 1.00 15.00 C ATOM 339 CE2 PHE A 22 -3.863 -4.510 -15.276 1.00 15.00 C ATOM 340 CZ PHE A 22 -4.949 -3.899 -15.878 1.00 15.00 C ATOM 0 H PHE A 22 -4.252 -3.453 -9.208 1.00 15.00 H new ATOM 0 HA PHE A 22 -6.361 -3.558 -10.869 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -4.256 -2.466 -11.414 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -3.393 -3.991 -11.400 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -6.349 -2.488 -13.157 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -2.827 -4.870 -13.448 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -6.693 -2.695 -15.583 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -3.163 -5.079 -15.871 1.00 15.00 H new ATOM 0 HZ PHE A 22 -5.097 -3.990 -16.944 1.00 15.00 H new ATOM 350 N TYR A 23 -4.867 -6.480 -10.981 1.00 15.00 N ATOM 351 CA TYR A 23 -5.021 -7.872 -11.382 1.00 15.00 C ATOM 352 C TYR A 23 -6.224 -8.538 -10.698 1.00 15.00 C ATOM 353 O TYR A 23 -7.162 -8.978 -11.359 1.00 15.00 O ATOM 354 CB TYR A 23 -3.754 -8.636 -11.011 1.00 15.00 C ATOM 355 CG TYR A 23 -3.018 -9.213 -12.192 1.00 15.00 C ATOM 356 CD1 TYR A 23 -2.236 -8.402 -13.000 1.00 15.00 C ATOM 357 CD2 TYR A 23 -3.101 -10.564 -12.497 1.00 15.00 C ATOM 358 CE1 TYR A 23 -1.556 -8.918 -14.080 1.00 15.00 C ATOM 359 CE2 TYR A 23 -2.423 -11.092 -13.577 1.00 15.00 C ATOM 360 CZ TYR A 23 -1.652 -10.266 -14.366 1.00 15.00 C ATOM 361 OH TYR A 23 -0.976 -10.791 -15.443 1.00 15.00 O ATOM 0 H TYR A 23 -4.009 -6.290 -10.462 1.00 15.00 H new ATOM 0 HA TYR A 23 -5.192 -7.895 -12.458 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -3.084 -7.967 -10.470 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -4.016 -9.445 -10.329 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.159 -7.348 -12.778 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -3.705 -11.212 -11.880 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -0.951 -8.273 -14.700 1.00 15.00 H new ATOM 0 HE2 TYR A 23 -2.496 -12.146 -13.802 1.00 15.00 H new ATOM 0 HH TYR A 23 -1.151 -11.754 -15.501 1.00 15.00 H new ATOM 371 N SER A 24 -6.179 -8.605 -9.364 1.00 15.00 N ATOM 372 CA SER A 24 -7.243 -9.197 -8.558 1.00 15.00 C ATOM 373 C SER A 24 -8.592 -8.849 -9.135 1.00 15.00 C ATOM 374 O SER A 24 -9.542 -9.632 -9.097 1.00 15.00 O ATOM 375 CB SER A 24 -7.150 -8.710 -7.111 1.00 15.00 C ATOM 376 OG SER A 24 -7.506 -9.739 -6.204 1.00 15.00 O ATOM 0 H SER A 24 -5.398 -8.247 -8.813 1.00 15.00 H new ATOM 0 HA SER A 24 -7.124 -10.280 -8.571 1.00 15.00 H new ATOM 0 HB2 SER A 24 -6.135 -8.372 -6.902 1.00 15.00 H new ATOM 0 HB3 SER A 24 -7.808 -7.852 -6.969 1.00 15.00 H new ATOM 0 HG SER A 24 -7.437 -9.404 -5.286 1.00 15.00 H new ATOM 382 N HIS A 25 -8.654 -7.630 -9.629 1.00 15.00 N ATOM 383 CA HIS A 25 -9.856 -7.080 -10.186 1.00 15.00 C ATOM 384 C HIS A 25 -9.633 -6.611 -11.621 1.00 15.00 C ATOM 385 O HIS A 25 -10.245 -5.648 -12.079 1.00 15.00 O ATOM 386 CB HIS A 25 -10.283 -5.935 -9.290 1.00 15.00 C ATOM 387 CG HIS A 25 -9.453 -4.709 -9.451 1.00 15.00 C ATOM 388 ND1 HIS A 25 -9.560 -3.882 -10.537 1.00 15.00 N ATOM 389 CD2 HIS A 25 -8.472 -4.192 -8.678 1.00 15.00 C ATOM 390 CE1 HIS A 25 -8.680 -2.914 -10.435 1.00 15.00 C ATOM 391 NE2 HIS A 25 -8.001 -3.072 -9.316 1.00 15.00 N ATOM 0 H HIS A 25 -7.858 -6.992 -9.652 1.00 15.00 H new ATOM 0 HA HIS A 25 -10.639 -7.837 -10.230 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -11.324 -5.689 -9.500 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -10.236 -6.261 -8.251 1.00 15.00 H new ATOM 0 HD1 HIS A 25 -10.221 -4.000 -11.305 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -8.124 -4.587 -7.735 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -8.536 -2.118 -11.151 1.00 15.00 H new ATOM 0 HE2 HIS A 25 -7.253 -2.465 -8.981 1.00 15.00 H new ATOM 400 N LEU A 26 -8.746 -7.305 -12.319 1.00 15.00 N ATOM 401 CA LEU A 26 -8.417 -6.973 -13.693 1.00 15.00 C ATOM 402 C LEU A 26 -9.621 -7.156 -14.616 1.00 15.00 C ATOM 403 O LEU A 26 -9.666 -6.588 -15.705 1.00 15.00 O ATOM 404 CB LEU A 26 -7.238 -7.824 -14.158 1.00 15.00 C ATOM 405 CG LEU A 26 -6.141 -7.059 -14.897 1.00 15.00 C ATOM 406 CD1 LEU A 26 -5.070 -8.013 -15.406 1.00 15.00 C ATOM 407 CD2 LEU A 26 -6.734 -6.258 -16.042 1.00 15.00 C ATOM 0 H LEU A 26 -8.238 -8.109 -11.950 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.136 -5.921 -13.737 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -6.797 -8.313 -13.289 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -7.613 -8.612 -14.811 1.00 15.00 H new ATOM 0 HG LEU A 26 -5.673 -6.366 -14.198 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -4.298 -7.448 -15.929 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -4.624 -8.542 -14.564 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -5.519 -8.733 -16.090 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -5.940 -5.719 -16.558 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -7.228 -6.933 -16.741 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -7.460 -5.546 -15.650 1.00 15.00 H new ATOM 419 N SER A 27 -10.608 -7.930 -14.170 1.00 15.00 N ATOM 420 CA SER A 27 -11.813 -8.145 -14.965 1.00 15.00 C ATOM 421 C SER A 27 -12.517 -6.810 -15.193 1.00 15.00 C ATOM 422 O SER A 27 -13.180 -6.601 -16.209 1.00 15.00 O ATOM 423 CB SER A 27 -12.754 -9.124 -14.260 1.00 15.00 C ATOM 424 OG SER A 27 -12.961 -8.751 -12.908 1.00 15.00 O ATOM 0 H SER A 27 -10.598 -8.414 -13.272 1.00 15.00 H new ATOM 0 HA SER A 27 -11.531 -8.574 -15.927 1.00 15.00 H new ATOM 0 HB2 SER A 27 -13.710 -9.154 -14.782 1.00 15.00 H new ATOM 0 HB3 SER A 27 -12.336 -10.130 -14.303 1.00 15.00 H new ATOM 0 HG SER A 27 -13.567 -9.392 -12.481 1.00 15.00 H new ATOM 430 N ASN A 28 -12.342 -5.908 -14.233 1.00 15.00 N ATOM 431 CA ASN A 28 -12.921 -4.573 -14.289 1.00 15.00 C ATOM 432 C ASN A 28 -12.018 -3.607 -13.527 1.00 15.00 C ATOM 433 O ASN A 28 -12.269 -3.293 -12.364 1.00 15.00 O ATOM 434 CB ASN A 28 -14.329 -4.573 -13.689 1.00 15.00 C ATOM 435 CG ASN A 28 -15.315 -3.782 -14.527 1.00 15.00 C ATOM 436 OD1 ASN A 28 -15.330 -3.887 -15.754 1.00 15.00 O ATOM 437 ND2 ASN A 28 -16.147 -2.985 -13.867 1.00 15.00 N ATOM 0 H ASN A 28 -11.793 -6.084 -13.392 1.00 15.00 H new ATOM 0 HA ASN A 28 -12.999 -4.256 -15.329 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -14.680 -5.600 -13.593 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -14.292 -4.154 -12.684 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -16.833 -2.429 -14.377 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -16.100 -2.929 -12.850 1.00 15.00 H new ATOM 444 N PRO A 29 -10.931 -3.146 -14.170 1.00 15.00 N ATOM 445 CA PRO A 29 -9.965 -2.239 -13.543 1.00 15.00 C ATOM 446 C PRO A 29 -10.439 -0.796 -13.487 1.00 15.00 C ATOM 447 O PRO A 29 -9.725 0.118 -13.901 1.00 15.00 O ATOM 448 CB PRO A 29 -8.744 -2.364 -14.448 1.00 15.00 C ATOM 449 CG PRO A 29 -9.305 -2.672 -15.793 1.00 15.00 C ATOM 450 CD PRO A 29 -10.543 -3.494 -15.551 1.00 15.00 C ATOM 0 HA PRO A 29 -9.785 -2.502 -12.501 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -8.164 -1.441 -14.462 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -8.076 -3.155 -14.106 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -9.545 -1.757 -16.334 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -8.585 -3.221 -16.399 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -11.332 -3.249 -16.262 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -10.342 -4.560 -15.654 1.00 15.00 H new ATOM 458 N TYR A 30 -11.643 -0.593 -12.971 1.00 15.00 N ATOM 459 CA TYR A 30 -12.208 0.744 -12.856 1.00 15.00 C ATOM 460 C TYR A 30 -12.543 1.050 -11.400 1.00 15.00 C ATOM 461 O TYR A 30 -13.678 1.392 -11.067 1.00 15.00 O ATOM 462 CB TYR A 30 -13.455 0.867 -13.742 1.00 15.00 C ATOM 463 CG TYR A 30 -13.381 0.026 -15.000 1.00 15.00 C ATOM 464 CD1 TYR A 30 -12.191 -0.092 -15.710 1.00 15.00 C ATOM 465 CD2 TYR A 30 -14.494 -0.662 -15.470 1.00 15.00 C ATOM 466 CE1 TYR A 30 -12.109 -0.868 -16.848 1.00 15.00 C ATOM 467 CE2 TYR A 30 -14.420 -1.443 -16.609 1.00 15.00 C ATOM 468 CZ TYR A 30 -13.226 -1.543 -17.294 1.00 15.00 C ATOM 469 OH TYR A 30 -13.151 -2.319 -18.428 1.00 15.00 O ATOM 0 H TYR A 30 -12.248 -1.338 -12.625 1.00 15.00 H new ATOM 0 HA TYR A 30 -11.472 1.472 -13.197 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -14.332 0.571 -13.166 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -13.594 1.912 -14.019 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -11.314 0.434 -15.364 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -15.431 -0.585 -14.938 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -11.176 -0.946 -17.386 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -15.293 -1.972 -16.961 1.00 15.00 H new ATOM 0 HH TYR A 30 -14.025 -2.726 -18.604 1.00 15.00 H new ATOM 479 N PRO A 31 -11.541 0.922 -10.508 1.00 15.00 N ATOM 480 CA PRO A 31 -11.707 1.175 -9.074 1.00 15.00 C ATOM 481 C PRO A 31 -12.341 2.530 -8.790 1.00 15.00 C ATOM 482 O PRO A 31 -12.155 3.485 -9.544 1.00 15.00 O ATOM 483 CB PRO A 31 -10.275 1.133 -8.520 1.00 15.00 C ATOM 484 CG PRO A 31 -9.378 1.141 -9.714 1.00 15.00 C ATOM 485 CD PRO A 31 -10.167 0.519 -10.826 1.00 15.00 C ATOM 0 HA PRO A 31 -12.374 0.444 -8.617 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -10.079 1.991 -7.877 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -10.115 0.240 -7.916 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -9.077 2.157 -9.970 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -8.465 0.578 -9.520 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -9.852 0.888 -11.802 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -10.057 -0.565 -10.844 1.00 15.00 H new ATOM 493 N SER A 32 -13.088 2.608 -7.693 1.00 15.00 N ATOM 494 CA SER A 32 -13.742 3.850 -7.304 1.00 15.00 C ATOM 495 C SER A 32 -12.707 4.947 -7.081 1.00 15.00 C ATOM 496 O SER A 32 -11.565 4.835 -7.528 1.00 15.00 O ATOM 497 CB SER A 32 -14.568 3.637 -6.035 1.00 15.00 C ATOM 498 OG SER A 32 -14.958 2.281 -5.901 1.00 15.00 O ATOM 0 H SER A 32 -13.255 1.826 -7.059 1.00 15.00 H new ATOM 0 HA SER A 32 -14.409 4.159 -8.109 1.00 15.00 H new ATOM 0 HB2 SER A 32 -13.986 3.939 -5.164 1.00 15.00 H new ATOM 0 HB3 SER A 32 -15.453 4.272 -6.063 1.00 15.00 H new ATOM 0 HG SER A 32 -15.483 2.171 -5.081 1.00 15.00 H new ATOM 504 N GLU A 33 -13.109 6.008 -6.390 1.00 15.00 N ATOM 505 CA GLU A 33 -12.208 7.120 -6.113 1.00 15.00 C ATOM 506 C GLU A 33 -11.390 6.857 -4.853 1.00 15.00 C ATOM 507 O GLU A 33 -10.223 7.237 -4.771 1.00 15.00 O ATOM 508 CB GLU A 33 -12.999 8.418 -5.960 1.00 15.00 C ATOM 509 CG GLU A 33 -13.615 8.912 -7.260 1.00 15.00 C ATOM 510 CD GLU A 33 -12.667 9.787 -8.058 1.00 15.00 C ATOM 511 OE1 GLU A 33 -11.897 10.549 -7.436 1.00 15.00 O ATOM 512 OE2 GLU A 33 -12.696 9.710 -9.303 1.00 15.00 O ATOM 0 H GLU A 33 -14.050 6.121 -6.013 1.00 15.00 H new ATOM 0 HA GLU A 33 -11.523 7.218 -6.955 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -13.791 8.267 -5.227 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -12.340 9.191 -5.563 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -13.911 8.056 -7.866 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -14.522 9.474 -7.038 1.00 15.00 H new ATOM 519 N GLU A 34 -12.011 6.210 -3.872 1.00 15.00 N ATOM 520 CA GLU A 34 -11.345 5.899 -2.611 1.00 15.00 C ATOM 521 C GLU A 34 -10.287 4.812 -2.788 1.00 15.00 C ATOM 522 O GLU A 34 -9.316 4.751 -2.034 1.00 15.00 O ATOM 523 CB GLU A 34 -12.372 5.459 -1.566 1.00 15.00 C ATOM 524 CG GLU A 34 -12.077 5.978 -0.168 1.00 15.00 C ATOM 525 CD GLU A 34 -13.072 7.029 0.287 1.00 15.00 C ATOM 526 OE1 GLU A 34 -14.285 6.833 0.064 1.00 15.00 O ATOM 527 OE2 GLU A 34 -12.637 8.046 0.866 1.00 15.00 O ATOM 0 H GLU A 34 -12.978 5.890 -3.926 1.00 15.00 H new ATOM 0 HA GLU A 34 -10.844 6.805 -2.269 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -13.360 5.804 -1.872 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -12.408 4.370 -1.540 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -12.088 5.145 0.535 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -11.072 6.401 -0.146 1.00 15.00 H new ATOM 534 N ALA A 35 -10.483 3.953 -3.783 1.00 15.00 N ATOM 535 CA ALA A 35 -9.547 2.868 -4.051 1.00 15.00 C ATOM 536 C ALA A 35 -8.197 3.407 -4.506 1.00 15.00 C ATOM 537 O ALA A 35 -7.186 3.225 -3.830 1.00 15.00 O ATOM 538 CB ALA A 35 -10.121 1.922 -5.094 1.00 15.00 C ATOM 0 H ALA A 35 -11.282 3.987 -4.417 1.00 15.00 H new ATOM 0 HA ALA A 35 -9.393 2.317 -3.123 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -9.412 1.117 -5.284 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -11.058 1.502 -4.728 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -10.306 2.469 -6.019 1.00 15.00 H new ATOM 544 N LYS A 36 -8.189 4.078 -5.653 1.00 15.00 N ATOM 545 CA LYS A 36 -6.961 4.648 -6.192 1.00 15.00 C ATOM 546 C LYS A 36 -6.374 5.652 -5.203 1.00 15.00 C ATOM 547 O LYS A 36 -5.157 5.813 -5.111 1.00 15.00 O ATOM 548 CB LYS A 36 -7.239 5.294 -7.562 1.00 15.00 C ATOM 549 CG LYS A 36 -6.831 6.756 -7.677 1.00 15.00 C ATOM 550 CD LYS A 36 -7.734 7.655 -6.849 1.00 15.00 C ATOM 551 CE LYS A 36 -8.287 8.811 -7.668 1.00 15.00 C ATOM 552 NZ LYS A 36 -9.757 8.692 -7.874 1.00 15.00 N ATOM 0 H LYS A 36 -9.017 4.240 -6.226 1.00 15.00 H new ATOM 0 HA LYS A 36 -6.225 3.858 -6.340 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -6.714 4.724 -8.329 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -8.304 5.211 -7.777 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -5.799 6.873 -7.347 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -6.869 7.064 -8.722 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -8.559 7.068 -6.445 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -7.176 8.047 -5.999 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -8.066 9.752 -7.164 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -7.786 8.843 -8.636 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -10.063 9.375 -8.597 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -9.986 7.728 -8.190 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -10.250 8.890 -6.980 1.00 15.00 H new ATOM 566 N GLU A 37 -7.254 6.314 -4.458 1.00 15.00 N ATOM 567 CA GLU A 37 -6.834 7.291 -3.464 1.00 15.00 C ATOM 568 C GLU A 37 -6.216 6.588 -2.265 1.00 15.00 C ATOM 569 O GLU A 37 -5.167 6.992 -1.765 1.00 15.00 O ATOM 570 CB GLU A 37 -8.026 8.136 -3.013 1.00 15.00 C ATOM 571 CG GLU A 37 -8.212 9.410 -3.822 1.00 15.00 C ATOM 572 CD GLU A 37 -9.430 10.202 -3.390 1.00 15.00 C ATOM 573 OE1 GLU A 37 -9.782 10.146 -2.193 1.00 15.00 O ATOM 574 OE2 GLU A 37 -10.034 10.877 -4.249 1.00 15.00 O ATOM 0 H GLU A 37 -8.264 6.190 -4.526 1.00 15.00 H new ATOM 0 HA GLU A 37 -6.088 7.945 -3.915 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -8.933 7.536 -3.083 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -7.898 8.398 -1.963 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -7.323 10.033 -3.721 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -8.304 9.155 -4.878 1.00 15.00 H new ATOM 581 N GLU A 38 -6.870 5.524 -1.810 1.00 15.00 N ATOM 582 CA GLU A 38 -6.382 4.754 -0.673 1.00 15.00 C ATOM 583 C GLU A 38 -4.955 4.286 -0.924 1.00 15.00 C ATOM 584 O GLU A 38 -4.049 4.575 -0.142 1.00 15.00 O ATOM 585 CB GLU A 38 -7.286 3.551 -0.417 1.00 15.00 C ATOM 586 CG GLU A 38 -8.388 3.821 0.592 1.00 15.00 C ATOM 587 CD GLU A 38 -7.864 3.925 2.012 1.00 15.00 C ATOM 588 OE1 GLU A 38 -7.462 5.036 2.415 1.00 15.00 O ATOM 589 OE2 GLU A 38 -7.857 2.896 2.718 1.00 15.00 O ATOM 0 H GLU A 38 -7.740 5.176 -2.212 1.00 15.00 H new ATOM 0 HA GLU A 38 -6.393 5.396 0.208 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -7.736 3.239 -1.359 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -6.677 2.719 -0.063 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -8.899 4.747 0.328 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -9.128 3.023 0.539 1.00 15.00 H new ATOM 596 N LEU A 39 -4.758 3.572 -2.029 1.00 15.00 N ATOM 597 CA LEU A 39 -3.433 3.083 -2.384 1.00 15.00 C ATOM 598 C LEU A 39 -2.494 4.256 -2.609 1.00 15.00 C ATOM 599 O LEU A 39 -1.305 4.186 -2.303 1.00 15.00 O ATOM 600 CB LEU A 39 -3.493 2.224 -3.646 1.00 15.00 C ATOM 601 CG LEU A 39 -4.640 1.211 -3.688 1.00 15.00 C ATOM 602 CD1 LEU A 39 -4.561 0.368 -4.951 1.00 15.00 C ATOM 603 CD2 LEU A 39 -4.616 0.326 -2.452 1.00 15.00 C ATOM 0 H LEU A 39 -5.495 3.322 -2.689 1.00 15.00 H new ATOM 0 HA LEU A 39 -3.061 2.470 -1.563 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -3.578 2.882 -4.511 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -2.550 1.686 -3.746 1.00 15.00 H new ATOM 0 HG LEU A 39 -5.582 1.759 -3.699 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -5.384 -0.346 -4.964 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -4.629 1.015 -5.825 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -3.613 -0.170 -4.971 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -5.439 -0.388 -2.499 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -3.670 -0.213 -2.409 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -4.723 0.944 -1.560 1.00 15.00 H new ATOM 615 N ALA A 40 -3.044 5.338 -3.145 1.00 15.00 N ATOM 616 CA ALA A 40 -2.268 6.535 -3.412 1.00 15.00 C ATOM 617 C ALA A 40 -1.771 7.162 -2.110 1.00 15.00 C ATOM 618 O ALA A 40 -0.571 7.372 -1.930 1.00 15.00 O ATOM 619 CB ALA A 40 -3.095 7.526 -4.212 1.00 15.00 C ATOM 0 H ALA A 40 -4.028 5.408 -3.403 1.00 15.00 H new ATOM 0 HA ALA A 40 -1.394 6.259 -4.002 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -2.503 8.420 -4.407 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -3.390 7.073 -5.158 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -3.986 7.797 -3.646 1.00 15.00 H new ATOM 625 N LYS A 41 -2.700 7.448 -1.197 1.00 15.00 N ATOM 626 CA LYS A 41 -2.354 8.037 0.094 1.00 15.00 C ATOM 627 C LYS A 41 -1.591 7.043 0.970 1.00 15.00 C ATOM 628 O LYS A 41 -1.070 7.413 2.022 1.00 15.00 O ATOM 629 CB LYS A 41 -3.622 8.484 0.842 1.00 15.00 C ATOM 630 CG LYS A 41 -4.345 9.721 0.294 1.00 15.00 C ATOM 631 CD LYS A 41 -3.674 10.357 -0.919 1.00 15.00 C ATOM 632 CE LYS A 41 -4.217 9.792 -2.216 1.00 15.00 C ATOM 633 NZ LYS A 41 -4.636 10.864 -3.160 1.00 15.00 N ATOM 0 H LYS A 41 -3.697 7.281 -1.329 1.00 15.00 H new ATOM 0 HA LYS A 41 -1.718 8.900 -0.104 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -4.326 7.652 0.845 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -3.354 8.679 1.880 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -5.364 9.442 0.026 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -4.417 10.466 1.087 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -3.830 11.436 -0.898 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -2.598 10.189 -0.870 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -3.455 9.171 -2.688 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -5.068 9.145 -2.001 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -5.438 10.530 -3.731 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -4.921 11.708 -2.623 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -3.842 11.105 -3.787 1.00 15.00 H new ATOM 647 N LYS A 42 -1.529 5.783 0.544 1.00 15.00 N ATOM 648 CA LYS A 42 -0.833 4.763 1.304 1.00 15.00 C ATOM 649 C LYS A 42 0.676 4.908 1.129 1.00 15.00 C ATOM 650 O LYS A 42 1.440 4.745 2.080 1.00 15.00 O ATOM 651 CB LYS A 42 -1.339 3.384 0.866 1.00 15.00 C ATOM 652 CG LYS A 42 -0.277 2.306 0.817 1.00 15.00 C ATOM 653 CD LYS A 42 0.495 2.389 -0.482 1.00 15.00 C ATOM 654 CE LYS A 42 1.992 2.375 -0.234 1.00 15.00 C ATOM 655 NZ LYS A 42 2.458 1.056 0.277 1.00 15.00 N ATOM 0 H LYS A 42 -1.953 5.451 -0.322 1.00 15.00 H new ATOM 0 HA LYS A 42 -1.039 4.879 2.368 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -2.127 3.068 1.549 1.00 15.00 H new ATOM 0 HB3 LYS A 42 -1.791 3.475 -0.122 1.00 15.00 H new ATOM 0 HG2 LYS A 42 0.404 2.418 1.661 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -0.741 1.324 0.910 1.00 15.00 H new ATOM 0 HD2 LYS A 42 0.222 1.551 -1.124 1.00 15.00 H new ATOM 0 HD3 LYS A 42 0.220 3.300 -1.013 1.00 15.00 H new ATOM 0 HE2 LYS A 42 2.516 2.611 -1.160 1.00 15.00 H new ATOM 0 HE3 LYS A 42 2.248 3.154 0.484 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 3.486 1.088 0.434 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 1.978 0.842 1.174 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 2.237 0.316 -0.419 1.00 15.00 H new ATOM 669 N CYS A 43 1.097 5.246 -0.085 1.00 15.00 N ATOM 670 CA CYS A 43 2.517 5.446 -0.371 1.00 15.00 C ATOM 671 C CYS A 43 2.893 6.919 -0.223 1.00 15.00 C ATOM 672 O CYS A 43 4.073 7.269 -0.219 1.00 15.00 O ATOM 673 CB CYS A 43 2.904 4.952 -1.777 1.00 15.00 C ATOM 674 SG CYS A 43 1.519 4.547 -2.872 1.00 15.00 S ATOM 0 H CYS A 43 0.480 5.387 -0.885 1.00 15.00 H new ATOM 0 HA CYS A 43 3.072 4.853 0.356 1.00 15.00 H new ATOM 0 HB2 CYS A 43 3.512 5.719 -2.258 1.00 15.00 H new ATOM 0 HB3 CYS A 43 3.532 4.067 -1.672 1.00 15.00 H new ATOM 0 HG CYS A 43 0.400 4.690 -2.227 1.00 15.00 H new ATOM 680 N GLY A 44 1.883 7.779 -0.111 1.00 15.00 N ATOM 681 CA GLY A 44 2.135 9.201 0.025 1.00 15.00 C ATOM 682 C GLY A 44 2.612 9.817 -1.274 1.00 15.00 C ATOM 683 O GLY A 44 3.398 10.763 -1.270 1.00 15.00 O ATOM 0 H GLY A 44 0.898 7.516 -0.112 1.00 15.00 H new ATOM 0 HA2 GLY A 44 1.223 9.702 0.351 1.00 15.00 H new ATOM 0 HA3 GLY A 44 2.883 9.365 0.801 1.00 15.00 H new ATOM 687 N ILE A 45 2.137 9.270 -2.389 1.00 15.00 N ATOM 688 CA ILE A 45 2.519 9.760 -3.706 1.00 15.00 C ATOM 689 C ILE A 45 1.499 10.770 -4.240 1.00 15.00 C ATOM 690 O ILE A 45 1.217 11.784 -3.601 1.00 15.00 O ATOM 691 CB ILE A 45 2.693 8.574 -4.686 1.00 15.00 C ATOM 692 CG1 ILE A 45 1.471 7.654 -4.635 1.00 15.00 C ATOM 693 CG2 ILE A 45 3.952 7.791 -4.352 1.00 15.00 C ATOM 694 CD1 ILE A 45 1.367 6.723 -5.822 1.00 15.00 C ATOM 0 H ILE A 45 1.485 8.485 -2.405 1.00 15.00 H new ATOM 0 HA ILE A 45 3.474 10.278 -3.616 1.00 15.00 H new ATOM 0 HB ILE A 45 2.787 8.973 -5.696 1.00 15.00 H new ATOM 0 HG12 ILE A 45 1.510 7.062 -3.721 1.00 15.00 H new ATOM 0 HG13 ILE A 45 0.569 8.264 -4.581 1.00 15.00 H new ATOM 0 HG21 ILE A 45 4.060 6.961 -5.050 1.00 15.00 H new ATOM 0 HG22 ILE A 45 4.820 8.446 -4.431 1.00 15.00 H new ATOM 0 HG23 ILE A 45 3.881 7.404 -3.336 1.00 15.00 H new ATOM 0 HD11 ILE A 45 0.478 6.101 -5.719 1.00 15.00 H new ATOM 0 HD12 ILE A 45 1.296 7.309 -6.739 1.00 15.00 H new ATOM 0 HD13 ILE A 45 2.252 6.088 -5.865 1.00 15.00 H new ATOM 706 N THR A 46 0.941 10.468 -5.393 1.00 15.00 N ATOM 707 CA THR A 46 -0.059 11.284 -6.038 1.00 15.00 C ATOM 708 C THR A 46 -0.924 10.359 -6.836 1.00 15.00 C ATOM 709 O THR A 46 -0.434 9.494 -7.562 1.00 15.00 O ATOM 710 CB THR A 46 0.543 12.351 -6.939 1.00 15.00 C ATOM 711 OG1 THR A 46 1.445 11.782 -7.870 1.00 15.00 O ATOM 712 CG2 THR A 46 1.279 13.434 -6.181 1.00 15.00 C ATOM 0 H THR A 46 1.178 9.627 -5.919 1.00 15.00 H new ATOM 0 HA THR A 46 -0.629 11.822 -5.281 1.00 15.00 H new ATOM 0 HB THR A 46 -0.307 12.804 -7.448 1.00 15.00 H new ATOM 0 HG1 THR A 46 1.817 12.488 -8.438 1.00 15.00 H new ATOM 0 HG21 THR A 46 1.683 14.161 -6.886 1.00 15.00 H new ATOM 0 HG22 THR A 46 0.590 13.933 -5.499 1.00 15.00 H new ATOM 0 HG23 THR A 46 2.095 12.989 -5.612 1.00 15.00 H new ATOM 720 N VAL A 47 -2.203 10.502 -6.655 1.00 15.00 N ATOM 721 CA VAL A 47 -3.140 9.654 -7.294 1.00 15.00 C ATOM 722 C VAL A 47 -2.888 9.475 -8.763 1.00 15.00 C ATOM 723 O VAL A 47 -3.026 8.373 -9.266 1.00 15.00 O ATOM 724 CB VAL A 47 -4.546 10.153 -7.016 1.00 15.00 C ATOM 725 CG1 VAL A 47 -5.430 10.108 -8.242 1.00 15.00 C ATOM 726 CG2 VAL A 47 -5.065 9.306 -5.909 1.00 15.00 C ATOM 0 H VAL A 47 -2.618 11.215 -6.056 1.00 15.00 H new ATOM 0 HA VAL A 47 -3.020 8.657 -6.870 1.00 15.00 H new ATOM 0 HB VAL A 47 -4.538 11.206 -6.733 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -6.424 10.476 -7.987 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -5.000 10.735 -9.024 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -5.504 9.081 -8.600 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -6.080 9.616 -5.659 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -5.071 8.262 -6.222 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -4.425 9.419 -5.034 1.00 15.00 H new ATOM 736 N SER A 48 -2.509 10.517 -9.460 1.00 15.00 N ATOM 737 CA SER A 48 -2.261 10.354 -10.883 1.00 15.00 C ATOM 738 C SER A 48 -1.235 9.251 -11.099 1.00 15.00 C ATOM 739 O SER A 48 -1.265 8.556 -12.114 1.00 15.00 O ATOM 740 CB SER A 48 -1.812 11.668 -11.530 1.00 15.00 C ATOM 741 OG SER A 48 -0.400 11.789 -11.522 1.00 15.00 O ATOM 0 H SER A 48 -2.368 11.457 -9.090 1.00 15.00 H new ATOM 0 HA SER A 48 -3.194 10.067 -11.368 1.00 15.00 H new ATOM 0 HB2 SER A 48 -2.177 11.714 -12.556 1.00 15.00 H new ATOM 0 HB3 SER A 48 -2.254 12.509 -10.996 1.00 15.00 H new ATOM 0 HG SER A 48 -0.028 11.334 -12.306 1.00 15.00 H new ATOM 747 N GLN A 49 -0.366 9.045 -10.109 1.00 15.00 N ATOM 748 CA GLN A 49 0.605 7.965 -10.187 1.00 15.00 C ATOM 749 C GLN A 49 -0.180 6.666 -10.278 1.00 15.00 C ATOM 750 O GLN A 49 0.123 5.784 -11.080 1.00 15.00 O ATOM 751 CB GLN A 49 1.514 7.951 -8.955 1.00 15.00 C ATOM 752 CG GLN A 49 2.166 9.291 -8.660 1.00 15.00 C ATOM 753 CD GLN A 49 3.629 9.327 -9.052 1.00 15.00 C ATOM 754 OE1 GLN A 49 4.275 8.287 -9.179 1.00 15.00 O ATOM 755 NE2 GLN A 49 4.160 10.528 -9.246 1.00 15.00 N ATOM 0 H GLN A 49 -0.318 9.605 -9.258 1.00 15.00 H new ATOM 0 HA GLN A 49 1.248 8.097 -11.057 1.00 15.00 H new ATOM 0 HB2 GLN A 49 0.930 7.643 -8.088 1.00 15.00 H new ATOM 0 HB3 GLN A 49 2.293 7.202 -9.098 1.00 15.00 H new ATOM 0 HG2 GLN A 49 1.631 10.076 -9.194 1.00 15.00 H new ATOM 0 HG3 GLN A 49 2.073 9.509 -7.596 1.00 15.00 H new ATOM 0 HE21 GLN A 49 3.587 11.364 -9.130 1.00 15.00 H new ATOM 0 HE22 GLN A 49 5.141 10.615 -9.512 1.00 15.00 H new ATOM 764 N VAL A 50 -1.237 6.606 -9.471 1.00 15.00 N ATOM 765 CA VAL A 50 -2.145 5.477 -9.453 1.00 15.00 C ATOM 766 C VAL A 50 -3.246 5.728 -10.483 1.00 15.00 C ATOM 767 O VAL A 50 -3.445 4.927 -11.397 1.00 15.00 O ATOM 768 CB VAL A 50 -2.765 5.262 -8.051 1.00 15.00 C ATOM 769 CG1 VAL A 50 -2.849 3.780 -7.726 1.00 15.00 C ATOM 770 CG2 VAL A 50 -1.961 5.987 -6.978 1.00 15.00 C ATOM 0 H VAL A 50 -1.483 7.345 -8.812 1.00 15.00 H new ATOM 0 HA VAL A 50 -1.589 4.572 -9.700 1.00 15.00 H new ATOM 0 HB VAL A 50 -3.772 5.678 -8.065 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -3.287 3.649 -6.737 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -3.471 3.280 -8.468 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -1.849 3.347 -7.740 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -2.420 5.818 -6.004 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -0.940 5.606 -6.969 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -1.948 7.056 -7.193 1.00 15.00 H new ATOM 780 N SER A 51 -3.938 6.872 -10.349 1.00 15.00 N ATOM 781 CA SER A 51 -4.993 7.261 -11.285 1.00 15.00 C ATOM 782 C SER A 51 -4.610 6.924 -12.726 1.00 15.00 C ATOM 783 O SER A 51 -5.387 6.315 -13.464 1.00 15.00 O ATOM 784 CB SER A 51 -5.296 8.759 -11.160 1.00 15.00 C ATOM 785 OG SER A 51 -5.062 9.444 -12.380 1.00 15.00 O ATOM 0 H SER A 51 -3.781 7.542 -9.597 1.00 15.00 H new ATOM 0 HA SER A 51 -5.888 6.694 -11.029 1.00 15.00 H new ATOM 0 HB2 SER A 51 -6.334 8.897 -10.859 1.00 15.00 H new ATOM 0 HB3 SER A 51 -4.676 9.192 -10.375 1.00 15.00 H new ATOM 0 HG SER A 51 -5.266 10.396 -12.265 1.00 15.00 H new ATOM 791 N ASN A 52 -3.406 7.327 -13.116 1.00 15.00 N ATOM 792 CA ASN A 52 -2.915 7.077 -14.467 1.00 15.00 C ATOM 793 C ASN A 52 -2.489 5.624 -14.642 1.00 15.00 C ATOM 794 O ASN A 52 -2.614 5.059 -15.728 1.00 15.00 O ATOM 795 CB ASN A 52 -1.739 8.003 -14.786 1.00 15.00 C ATOM 796 CG ASN A 52 -2.077 9.465 -14.570 1.00 15.00 C ATOM 797 OD1 ASN A 52 -1.306 10.209 -13.964 1.00 15.00 O ATOM 798 ND2 ASN A 52 -3.235 9.885 -15.066 1.00 15.00 N ATOM 0 H ASN A 52 -2.751 7.829 -12.516 1.00 15.00 H new ATOM 0 HA ASN A 52 -3.732 7.280 -15.159 1.00 15.00 H new ATOM 0 HB2 ASN A 52 -0.888 7.734 -14.160 1.00 15.00 H new ATOM 0 HB3 ASN A 52 -1.433 7.853 -15.821 1.00 15.00 H new ATOM 0 HD21 ASN A 52 -3.516 10.859 -14.951 1.00 15.00 H new ATOM 0 HD22 ASN A 52 -3.844 9.234 -15.562 1.00 15.00 H new ATOM 805 N TRP A 53 -1.981 5.022 -13.569 1.00 15.00 N ATOM 806 CA TRP A 53 -1.534 3.633 -13.611 1.00 15.00 C ATOM 807 C TRP A 53 -2.593 2.725 -14.226 1.00 15.00 C ATOM 808 O TRP A 53 -2.304 1.941 -15.131 1.00 15.00 O ATOM 809 CB TRP A 53 -1.211 3.138 -12.204 1.00 15.00 C ATOM 810 CG TRP A 53 -0.523 1.810 -12.188 1.00 15.00 C ATOM 811 CD1 TRP A 53 0.804 1.565 -11.976 1.00 15.00 C ATOM 812 CD2 TRP A 53 -1.140 0.540 -12.395 1.00 15.00 C ATOM 813 NE1 TRP A 53 1.046 0.212 -12.040 1.00 15.00 N ATOM 814 CE2 TRP A 53 -0.133 -0.438 -12.297 1.00 15.00 C ATOM 815 CE3 TRP A 53 -2.448 0.139 -12.654 1.00 15.00 C ATOM 816 CZ2 TRP A 53 -0.404 -1.796 -12.451 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.713 -1.203 -12.806 1.00 15.00 C ATOM 818 CH2 TRP A 53 -1.696 -2.158 -12.704 1.00 15.00 C ATOM 0 H TRP A 53 -1.869 5.474 -12.661 1.00 15.00 H new ATOM 0 HA TRP A 53 -0.639 3.597 -14.232 1.00 15.00 H new ATOM 0 HB2 TRP A 53 -0.580 3.873 -11.704 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -2.135 3.068 -11.630 1.00 15.00 H new ATOM 0 HD1 TRP A 53 1.552 2.321 -11.786 1.00 15.00 H new ATOM 0 HE1 TRP A 53 1.955 -0.234 -11.916 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -3.241 0.868 -12.734 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 0.379 -2.535 -12.373 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.724 -1.524 -13.008 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -1.938 -3.203 -12.828 1.00 15.00 H new ATOM 829 N PHE A 54 -3.814 2.821 -13.713 1.00 15.00 N ATOM 830 CA PHE A 54 -4.910 1.991 -14.196 1.00 15.00 C ATOM 831 C PHE A 54 -5.317 2.370 -15.612 1.00 15.00 C ATOM 832 O PHE A 54 -5.543 1.501 -16.454 1.00 15.00 O ATOM 833 CB PHE A 54 -6.105 2.096 -13.251 1.00 15.00 C ATOM 834 CG PHE A 54 -5.733 1.824 -11.826 1.00 15.00 C ATOM 835 CD1 PHE A 54 -5.740 0.532 -11.330 1.00 15.00 C ATOM 836 CD2 PHE A 54 -5.357 2.860 -10.991 1.00 15.00 C ATOM 837 CE1 PHE A 54 -5.377 0.277 -10.023 1.00 15.00 C ATOM 838 CE2 PHE A 54 -4.995 2.616 -9.683 1.00 15.00 C ATOM 839 CZ PHE A 54 -5.003 1.319 -9.194 1.00 15.00 C ATOM 0 H PHE A 54 -4.069 3.464 -12.964 1.00 15.00 H new ATOM 0 HA PHE A 54 -4.563 0.958 -14.219 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -6.538 3.094 -13.326 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.875 1.390 -13.564 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -6.033 -0.285 -11.972 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -5.347 3.872 -11.368 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -5.385 -0.736 -9.648 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -4.706 3.434 -9.040 1.00 15.00 H new ATOM 0 HZ PHE A 54 -4.719 1.123 -8.171 1.00 15.00 H new ATOM 849 N GLY A 55 -5.406 3.668 -15.876 1.00 15.00 N ATOM 850 CA GLY A 55 -5.781 4.124 -17.201 1.00 15.00 C ATOM 851 C GLY A 55 -4.764 3.731 -18.260 1.00 15.00 C ATOM 852 O GLY A 55 -5.023 3.866 -19.455 1.00 15.00 O ATOM 0 H GLY A 55 -5.226 4.410 -15.200 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -6.754 3.708 -17.463 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -5.890 5.208 -17.191 1.00 15.00 H new ATOM 856 N ASN A 56 -3.607 3.240 -17.821 1.00 15.00 N ATOM 857 CA ASN A 56 -2.556 2.823 -18.730 1.00 15.00 C ATOM 858 C ASN A 56 -2.610 1.327 -18.955 1.00 15.00 C ATOM 859 O ASN A 56 -2.937 0.874 -20.038 1.00 15.00 O ATOM 860 CB ASN A 56 -1.185 3.224 -18.181 1.00 15.00 C ATOM 861 CG ASN A 56 -0.277 3.795 -19.253 1.00 15.00 C ATOM 862 OD1 ASN A 56 0.842 3.324 -19.451 1.00 15.00 O ATOM 863 ND2 ASN A 56 -0.759 4.818 -19.950 1.00 15.00 N ATOM 0 H ASN A 56 -3.378 3.123 -16.834 1.00 15.00 H new ATOM 0 HA ASN A 56 -2.711 3.324 -19.685 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -1.315 3.961 -17.389 1.00 15.00 H new ATOM 0 HB3 ASN A 56 -0.708 2.353 -17.731 1.00 15.00 H new ATOM 0 HD21 ASN A 56 -0.195 5.246 -20.684 1.00 15.00 H new ATOM 0 HD22 ASN A 56 -1.693 5.176 -19.751 1.00 15.00 H new ATOM 870 N LYS A 57 -2.295 0.560 -17.921 1.00 15.00 N ATOM 871 CA LYS A 57 -2.293 -0.892 -18.018 1.00 15.00 C ATOM 872 C LYS A 57 -3.580 -1.416 -18.641 1.00 15.00 C ATOM 873 O LYS A 57 -3.591 -2.492 -19.230 1.00 15.00 O ATOM 874 CB LYS A 57 -2.091 -1.493 -16.631 1.00 15.00 C ATOM 875 CG LYS A 57 -1.196 -2.719 -16.618 1.00 15.00 C ATOM 876 CD LYS A 57 0.272 -2.333 -16.696 1.00 15.00 C ATOM 877 CE LYS A 57 1.142 -3.268 -15.869 1.00 15.00 C ATOM 878 NZ LYS A 57 2.095 -2.520 -15.004 1.00 15.00 N ATOM 0 H LYS A 57 -2.037 0.921 -17.003 1.00 15.00 H new ATOM 0 HA LYS A 57 -1.472 -1.190 -18.670 1.00 15.00 H new ATOM 0 HB2 LYS A 57 -1.662 -0.735 -15.976 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -3.063 -1.760 -16.216 1.00 15.00 H new ATOM 0 HG2 LYS A 57 -1.375 -3.293 -15.709 1.00 15.00 H new ATOM 0 HG3 LYS A 57 -1.449 -3.365 -17.458 1.00 15.00 H new ATOM 0 HD2 LYS A 57 0.600 -2.355 -17.735 1.00 15.00 H new ATOM 0 HD3 LYS A 57 0.399 -1.310 -16.343 1.00 15.00 H new ATOM 0 HE2 LYS A 57 0.507 -3.900 -15.248 1.00 15.00 H new ATOM 0 HE3 LYS A 57 1.698 -3.930 -16.534 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 2.876 -3.148 -14.724 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 2.476 -1.707 -15.529 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 1.600 -2.182 -14.154 1.00 15.00 H new