USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 352 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 40 GLN : amide:sc= 0.189 K(o=0.4,f=-0.73) USER MOD Set 1.2: A 43 ASN : amide:sc= 0.215 K(o=0.4,f=-0.73!) USER MOD Set 2.1: A 26 GLN : amide:sc= -14.2! C(o=-21!,f=-8.8!) USER MOD Set 2.2: A 55 GLN : amide:sc= -7.14! K(o=-21!,f=-8.8) USER MOD Set 3.1: A 21 ASN : amide:sc= -2.77 K(o=-6,f=-3) USER MOD Set 3.2: A 52 ASN : amide:sc= -3.26 K(o=-6,f=-11!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.633 USER MOD Single : A 18 ASN : amide:sc= -2.43 K(o=-2.4,f=-1.9) USER MOD Single : A 23 ASN : amide:sc= -0.673 K(o=-0.67,f=-14!) USER MOD Single : A 28 LYS NZ :NH3+ -125:sc= -0.909 (180deg=-3.2!) USER MOD Single : A 33 SER OG : rot 72:sc= 0.925 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -93:sc= 0.455 USER MOD Single : A 49 LYS NZ :NH3+ -167:sc= -4.54! (180deg=-5.3!) USER MOD Single : A 50 LYS NZ :NH3+ -151:sc= 0.953 (180deg=0.453) USER MOD ----------------------------------------------------------------- ATOM 164 N TRP A 11 7.568 -2.789 2.399 1.00 0.00 N ATOM 165 CA TRP A 11 7.709 -2.431 1.013 1.00 0.00 C ATOM 166 C TRP A 11 6.509 -1.638 0.506 1.00 0.00 C ATOM 167 O TRP A 11 6.649 -0.558 -0.046 1.00 0.00 O ATOM 168 CB TRP A 11 7.818 -3.724 0.200 1.00 0.00 C ATOM 169 CG TRP A 11 8.355 -3.399 -1.134 1.00 0.00 C ATOM 170 CD1 TRP A 11 9.656 -3.250 -1.387 1.00 0.00 C ATOM 171 CD2 TRP A 11 7.646 -3.169 -2.381 1.00 0.00 C ATOM 172 NE1 TRP A 11 9.811 -2.913 -2.721 1.00 0.00 N ATOM 173 CE2 TRP A 11 8.596 -2.866 -3.379 1.00 0.00 C ATOM 174 CE3 TRP A 11 6.286 -3.193 -2.741 1.00 0.00 C ATOM 175 CZ2 TRP A 11 8.215 -2.592 -4.692 1.00 0.00 C ATOM 176 CZ3 TRP A 11 5.897 -2.922 -4.062 1.00 0.00 C ATOM 177 CH2 TRP A 11 6.860 -2.623 -5.036 1.00 0.00 C ATOM 0 HA TRP A 11 8.596 -1.806 0.904 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.470 -4.435 0.707 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.840 -4.197 0.109 1.00 0.00 H new ATOM 0 HD1 TRP A 11 10.455 -3.372 -0.671 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.710 -2.723 -3.163 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.537 -3.421 -1.997 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 8.961 -2.358 -5.437 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.851 -2.944 -4.329 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.555 -2.417 -6.051 1.00 0.00 H new ATOM 188 N ALA A 12 5.329 -2.191 0.676 1.00 0.00 N ATOM 189 CA ALA A 12 4.130 -1.525 0.205 1.00 0.00 C ATOM 190 C ALA A 12 3.758 -0.291 1.018 1.00 0.00 C ATOM 191 O ALA A 12 3.173 0.642 0.484 1.00 0.00 O ATOM 192 CB ALA A 12 2.963 -2.481 0.212 1.00 0.00 C ATOM 0 H ALA A 12 5.172 -3.090 1.131 1.00 0.00 H new ATOM 0 HA ALA A 12 4.354 -1.192 -0.809 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.070 -1.967 -0.144 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.181 -3.326 -0.442 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.794 -2.842 1.227 1.00 0.00 H new ATOM 198 N THR A 13 4.033 -0.308 2.318 1.00 0.00 N ATOM 199 CA THR A 13 3.620 0.811 3.158 1.00 0.00 C ATOM 200 C THR A 13 4.232 2.104 2.686 1.00 0.00 C ATOM 201 O THR A 13 3.512 3.076 2.506 1.00 0.00 O ATOM 202 CB THR A 13 3.965 0.572 4.635 1.00 0.00 C ATOM 203 OG1 THR A 13 3.252 -0.562 5.103 1.00 0.00 O ATOM 204 CG2 THR A 13 3.566 1.798 5.473 1.00 0.00 C ATOM 0 H THR A 13 4.525 -1.059 2.802 1.00 0.00 H new ATOM 0 HA THR A 13 2.536 0.887 3.072 1.00 0.00 H new ATOM 0 HB THR A 13 5.038 0.405 4.730 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.470 -0.720 6.045 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.814 1.620 6.519 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.107 2.674 5.116 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.494 1.970 5.379 1.00 0.00 H new ATOM 212 N TRP A 14 5.538 2.105 2.452 1.00 0.00 N ATOM 213 CA TRP A 14 6.202 3.303 1.970 1.00 0.00 C ATOM 214 C TRP A 14 5.773 3.590 0.506 1.00 0.00 C ATOM 215 O TRP A 14 5.580 4.750 0.143 1.00 0.00 O ATOM 216 CB TRP A 14 7.736 3.164 2.142 1.00 0.00 C ATOM 217 CG TRP A 14 8.387 3.322 0.821 1.00 0.00 C ATOM 218 CD1 TRP A 14 8.625 4.490 0.187 1.00 0.00 C ATOM 219 CD2 TRP A 14 8.810 2.279 -0.060 1.00 0.00 C ATOM 220 NE1 TRP A 14 9.139 4.211 -1.061 1.00 0.00 N ATOM 221 CE2 TRP A 14 9.274 2.854 -1.252 1.00 0.00 C ATOM 222 CE3 TRP A 14 8.825 0.894 0.065 1.00 0.00 C ATOM 223 CZ2 TRP A 14 9.723 2.070 -2.293 1.00 0.00 C ATOM 224 CZ3 TRP A 14 9.282 0.101 -0.980 1.00 0.00 C ATOM 225 CH2 TRP A 14 9.722 0.685 -2.159 1.00 0.00 C ATOM 0 H TRP A 14 6.149 1.300 2.587 1.00 0.00 H new ATOM 0 HA TRP A 14 5.899 4.167 2.562 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.107 3.918 2.837 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.980 2.191 2.568 1.00 0.00 H new ATOM 0 HD1 TRP A 14 8.443 5.476 0.589 1.00 0.00 H new ATOM 0 HE1 TRP A 14 9.387 4.918 -1.753 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.480 0.433 0.979 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.073 2.528 -3.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 9.295 -0.974 -0.874 1.00 0.00 H new ATOM 0 HH2 TRP A 14 10.064 0.064 -2.974 1.00 0.00 H new ATOM 236 N GLU A 15 5.625 2.532 -0.328 1.00 0.00 N ATOM 237 CA GLU A 15 5.225 2.710 -1.733 1.00 0.00 C ATOM 238 C GLU A 15 3.891 3.440 -1.842 1.00 0.00 C ATOM 239 O GLU A 15 3.740 4.396 -2.606 1.00 0.00 O ATOM 240 CB GLU A 15 5.016 1.323 -2.343 1.00 0.00 C ATOM 241 CG GLU A 15 6.338 0.648 -2.654 1.00 0.00 C ATOM 242 CD GLU A 15 6.838 1.084 -4.032 1.00 0.00 C ATOM 243 OE1 GLU A 15 7.438 2.142 -4.118 1.00 0.00 O ATOM 244 OE2 GLU A 15 6.603 0.358 -4.982 1.00 0.00 O ATOM 0 H GLU A 15 5.776 1.562 -0.051 1.00 0.00 H new ATOM 0 HA GLU A 15 6.000 3.285 -2.240 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.443 0.703 -1.653 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.427 1.411 -3.256 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.075 0.905 -1.893 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.218 -0.435 -2.628 1.00 0.00 H new ATOM 251 N ILE A 16 2.946 2.969 -1.063 1.00 0.00 N ATOM 252 CA ILE A 16 1.603 3.529 -1.011 1.00 0.00 C ATOM 253 C ILE A 16 1.662 4.907 -0.389 1.00 0.00 C ATOM 254 O ILE A 16 1.069 5.858 -0.886 1.00 0.00 O ATOM 255 CB ILE A 16 0.776 2.531 -0.199 1.00 0.00 C ATOM 256 CG1 ILE A 16 0.801 1.226 -1.007 1.00 0.00 C ATOM 257 CG2 ILE A 16 -0.676 3.008 0.037 1.00 0.00 C ATOM 258 CD1 ILE A 16 0.080 0.129 -0.249 1.00 0.00 C ATOM 0 H ILE A 16 3.083 2.176 -0.437 1.00 0.00 H new ATOM 0 HA ILE A 16 1.148 3.666 -1.992 1.00 0.00 H new ATOM 0 HB ILE A 16 1.197 2.409 0.799 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.327 1.380 -1.976 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.832 0.928 -1.200 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.215 2.260 0.618 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.665 3.952 0.582 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.173 3.149 -0.923 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.104 -0.792 -0.831 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.572 -0.035 0.710 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.955 0.424 -0.079 1.00 0.00 H new ATOM 270 N PHE A 17 2.425 5.003 0.678 1.00 0.00 N ATOM 271 CA PHE A 17 2.616 6.279 1.366 1.00 0.00 C ATOM 272 C PHE A 17 3.316 7.307 0.470 1.00 0.00 C ATOM 273 O PHE A 17 3.252 8.509 0.737 1.00 0.00 O ATOM 274 CB PHE A 17 3.466 6.068 2.620 1.00 0.00 C ATOM 275 CG PHE A 17 2.619 6.089 3.876 1.00 0.00 C ATOM 276 CD1 PHE A 17 1.575 7.020 4.033 1.00 0.00 C ATOM 277 CD2 PHE A 17 2.887 5.167 4.892 1.00 0.00 C ATOM 278 CE1 PHE A 17 0.812 7.016 5.206 1.00 0.00 C ATOM 279 CE2 PHE A 17 2.127 5.169 6.062 1.00 0.00 C ATOM 280 CZ PHE A 17 1.089 6.094 6.223 1.00 0.00 C ATOM 0 H PHE A 17 2.926 4.218 1.094 1.00 0.00 H new ATOM 0 HA PHE A 17 1.629 6.660 1.629 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.990 5.115 2.549 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.227 6.846 2.680 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.364 7.735 3.251 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.686 4.450 4.771 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.007 7.726 5.327 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.340 4.456 6.845 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.503 6.097 7.130 1.00 0.00 H new ATOM 290 N ASN A 18 3.984 6.831 -0.582 1.00 0.00 N ATOM 291 CA ASN A 18 4.700 7.720 -1.500 1.00 0.00 C ATOM 292 C ASN A 18 3.753 8.287 -2.547 1.00 0.00 C ATOM 293 O ASN A 18 4.188 8.847 -3.557 1.00 0.00 O ATOM 294 CB ASN A 18 5.854 6.965 -2.180 1.00 0.00 C ATOM 295 CG ASN A 18 7.101 6.992 -1.297 1.00 0.00 C ATOM 296 OD1 ASN A 18 7.013 7.227 -0.090 1.00 0.00 O ATOM 297 ND2 ASN A 18 8.267 6.772 -1.834 1.00 0.00 N ATOM 0 H ASN A 18 4.045 5.841 -0.819 1.00 0.00 H new ATOM 0 HA ASN A 18 5.112 8.549 -0.924 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.559 5.933 -2.372 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.075 7.419 -3.146 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.107 6.794 -1.256 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.340 6.578 -2.833 1.00 0.00 H new ATOM 304 N LEU A 19 2.455 8.154 -2.291 1.00 0.00 N ATOM 305 CA LEU A 19 1.458 8.666 -3.202 1.00 0.00 C ATOM 306 C LEU A 19 1.171 10.110 -2.867 1.00 0.00 C ATOM 307 O LEU A 19 0.896 10.437 -1.709 1.00 0.00 O ATOM 308 CB LEU A 19 0.186 7.832 -3.119 1.00 0.00 C ATOM 309 CG LEU A 19 0.402 6.479 -3.813 1.00 0.00 C ATOM 310 CD1 LEU A 19 -0.932 5.806 -4.087 1.00 0.00 C ATOM 311 CD2 LEU A 19 1.117 6.667 -5.140 1.00 0.00 C ATOM 0 H LEU A 19 2.078 7.696 -1.461 1.00 0.00 H new ATOM 0 HA LEU A 19 1.835 8.605 -4.223 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.089 7.676 -2.076 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.640 8.365 -3.590 1.00 0.00 H new ATOM 0 HG LEU A 19 1.006 5.860 -3.150 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.762 4.848 -4.579 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.457 5.642 -3.146 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.535 6.444 -4.733 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.261 5.697 -5.616 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.517 7.305 -5.789 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.087 7.134 -4.968 1.00 0.00 H new ATOM 323 N PRO A 20 1.281 10.991 -3.831 1.00 0.00 N ATOM 324 CA PRO A 20 1.084 12.426 -3.582 1.00 0.00 C ATOM 325 C PRO A 20 -0.360 12.857 -3.299 1.00 0.00 C ATOM 326 O PRO A 20 -0.596 14.057 -3.134 1.00 0.00 O ATOM 327 CB PRO A 20 1.616 13.132 -4.842 1.00 0.00 C ATOM 328 CG PRO A 20 2.099 12.068 -5.775 1.00 0.00 C ATOM 329 CD PRO A 20 1.604 10.726 -5.245 1.00 0.00 C ATOM 0 HA PRO A 20 1.611 12.696 -2.666 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.831 13.727 -5.310 1.00 0.00 H new ATOM 0 HB3 PRO A 20 2.425 13.816 -4.587 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.723 12.243 -6.783 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.187 12.077 -5.835 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.729 10.379 -5.795 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.368 9.954 -5.341 1.00 0.00 H new ATOM 337 N ASN A 21 -1.334 11.927 -3.263 1.00 0.00 N ATOM 338 CA ASN A 21 -2.713 12.342 -3.026 1.00 0.00 C ATOM 339 C ASN A 21 -3.356 11.581 -1.871 1.00 0.00 C ATOM 340 O ASN A 21 -4.449 11.940 -1.441 1.00 0.00 O ATOM 341 CB ASN A 21 -3.528 12.145 -4.305 1.00 0.00 C ATOM 342 CG ASN A 21 -2.871 12.871 -5.479 1.00 0.00 C ATOM 343 OD1 ASN A 21 -2.456 14.023 -5.350 1.00 0.00 O ATOM 344 ND2 ASN A 21 -2.757 12.264 -6.627 1.00 0.00 N ATOM 0 H ASN A 21 -1.193 10.925 -3.390 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.702 13.396 -2.747 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.612 11.082 -4.529 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.541 12.521 -4.159 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.325 12.743 -7.417 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.100 11.310 -6.736 1.00 0.00 H new ATOM 351 N LEU A 22 -2.684 10.547 -1.356 1.00 0.00 N ATOM 352 CA LEU A 22 -3.239 9.780 -0.247 1.00 0.00 C ATOM 353 C LEU A 22 -3.219 10.554 1.055 1.00 0.00 C ATOM 354 O LEU A 22 -2.448 11.499 1.237 1.00 0.00 O ATOM 355 CB LEU A 22 -2.432 8.519 0.022 1.00 0.00 C ATOM 356 CG LEU A 22 -2.493 7.523 -1.132 1.00 0.00 C ATOM 357 CD1 LEU A 22 -1.744 6.248 -0.717 1.00 0.00 C ATOM 358 CD2 LEU A 22 -3.943 7.164 -1.428 1.00 0.00 C ATOM 0 H LEU A 22 -1.772 10.229 -1.685 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.260 9.550 -0.552 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.393 8.790 0.208 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.803 8.041 0.929 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.040 7.964 -2.020 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.778 5.525 -1.532 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.706 6.493 -0.492 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.216 5.821 0.168 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.981 6.453 -2.253 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.395 6.717 -0.543 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.493 8.065 -1.701 1.00 0.00 H new ATOM 370 N ASN A 23 -4.031 10.061 1.977 1.00 0.00 N ATOM 371 CA ASN A 23 -4.104 10.589 3.322 1.00 0.00 C ATOM 372 C ASN A 23 -3.903 9.416 4.279 1.00 0.00 C ATOM 373 O ASN A 23 -4.046 8.255 3.877 1.00 0.00 O ATOM 374 CB ASN A 23 -5.452 11.293 3.566 1.00 0.00 C ATOM 375 CG ASN A 23 -6.618 10.306 3.513 1.00 0.00 C ATOM 376 OD1 ASN A 23 -6.488 9.208 2.979 1.00 0.00 O ATOM 377 ND2 ASN A 23 -7.763 10.642 4.037 1.00 0.00 N ATOM 0 H ASN A 23 -4.661 9.277 1.807 1.00 0.00 H new ATOM 0 HA ASN A 23 -3.332 11.342 3.483 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.435 11.786 4.538 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.598 12.071 2.817 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.549 9.993 4.003 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.873 11.554 4.481 1.00 0.00 H new ATOM 384 N GLY A 24 -3.554 9.710 5.522 1.00 0.00 N ATOM 385 CA GLY A 24 -3.315 8.667 6.518 1.00 0.00 C ATOM 386 C GLY A 24 -4.441 7.632 6.551 1.00 0.00 C ATOM 387 O GLY A 24 -4.220 6.496 6.948 1.00 0.00 O ATOM 0 H GLY A 24 -3.429 10.661 5.869 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.371 8.168 6.300 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.214 9.123 7.503 1.00 0.00 H new ATOM 391 N VAL A 25 -5.645 8.029 6.134 1.00 0.00 N ATOM 392 CA VAL A 25 -6.785 7.114 6.135 1.00 0.00 C ATOM 393 C VAL A 25 -6.676 6.084 5.008 1.00 0.00 C ATOM 394 O VAL A 25 -6.817 4.882 5.245 1.00 0.00 O ATOM 395 CB VAL A 25 -8.091 7.907 5.983 1.00 0.00 C ATOM 396 CG1 VAL A 25 -9.289 6.948 6.035 1.00 0.00 C ATOM 397 CG2 VAL A 25 -8.201 8.926 7.125 1.00 0.00 C ATOM 0 H VAL A 25 -5.854 8.968 5.795 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.786 6.580 7.085 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.090 8.428 5.025 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.214 7.515 5.927 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.211 6.223 5.224 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.294 6.424 6.991 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.127 9.491 7.020 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.201 8.402 8.081 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.353 9.609 7.086 1.00 0.00 H new ATOM 407 N GLN A 26 -6.443 6.564 3.783 1.00 0.00 N ATOM 408 CA GLN A 26 -6.342 5.689 2.625 1.00 0.00 C ATOM 409 C GLN A 26 -5.090 4.838 2.659 1.00 0.00 C ATOM 410 O GLN A 26 -5.155 3.638 2.388 1.00 0.00 O ATOM 411 CB GLN A 26 -6.385 6.533 1.358 1.00 0.00 C ATOM 412 CG GLN A 26 -7.790 7.128 1.222 1.00 0.00 C ATOM 413 CD GLN A 26 -7.907 7.994 -0.028 1.00 0.00 C ATOM 414 OE1 GLN A 26 -8.879 8.732 -0.180 1.00 0.00 O ATOM 415 NE2 GLN A 26 -6.987 7.939 -0.945 1.00 0.00 N ATOM 0 H GLN A 26 -6.322 7.555 3.574 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.187 5.001 2.641 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.640 7.327 1.406 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.145 5.923 0.487 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.525 6.324 1.180 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.021 7.726 2.104 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.180 7.328 -0.822 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.072 8.507 -1.788 1.00 0.00 H new ATOM 424 N VAL A 27 -3.958 5.445 2.998 1.00 0.00 N ATOM 425 CA VAL A 27 -2.714 4.691 3.053 1.00 0.00 C ATOM 426 C VAL A 27 -2.849 3.555 4.046 1.00 0.00 C ATOM 427 O VAL A 27 -2.600 2.408 3.708 1.00 0.00 O ATOM 428 CB VAL A 27 -1.556 5.597 3.481 1.00 0.00 C ATOM 429 CG1 VAL A 27 -0.259 4.776 3.468 1.00 0.00 C ATOM 430 CG2 VAL A 27 -1.439 6.775 2.510 1.00 0.00 C ATOM 0 H VAL A 27 -3.876 6.434 3.234 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.506 4.293 2.060 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.736 5.985 4.484 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.575 5.409 3.771 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.351 3.940 4.161 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.079 4.396 2.462 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.614 7.419 2.816 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.252 6.400 1.504 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.367 7.346 2.518 1.00 0.00 H new ATOM 440 N LYS A 28 -3.292 3.896 5.253 1.00 0.00 N ATOM 441 CA LYS A 28 -3.496 2.917 6.318 1.00 0.00 C ATOM 442 C LYS A 28 -4.413 1.820 5.840 1.00 0.00 C ATOM 443 O LYS A 28 -4.227 0.673 6.197 1.00 0.00 O ATOM 444 CB LYS A 28 -4.087 3.568 7.573 1.00 0.00 C ATOM 445 CG LYS A 28 -2.984 4.323 8.333 1.00 0.00 C ATOM 446 CD LYS A 28 -3.580 5.037 9.558 1.00 0.00 C ATOM 447 CE LYS A 28 -3.931 4.016 10.651 1.00 0.00 C ATOM 448 NZ LYS A 28 -5.302 3.477 10.414 1.00 0.00 N ATOM 0 H LYS A 28 -3.519 4.854 5.520 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.523 2.499 6.577 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.887 4.255 7.296 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.529 2.807 8.216 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.208 3.626 8.650 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.510 5.050 7.674 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.867 5.765 9.946 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.473 5.590 9.267 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.205 3.203 10.649 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.880 4.487 11.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.882 3.616 11.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.738 3.977 9.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.243 2.462 10.197 1.00 0.00 H new ATOM 462 N ALA A 29 -5.383 2.177 5.010 1.00 0.00 N ATOM 463 CA ALA A 29 -6.300 1.197 4.465 1.00 0.00 C ATOM 464 C ALA A 29 -5.516 0.198 3.630 1.00 0.00 C ATOM 465 O ALA A 29 -5.737 -1.010 3.715 1.00 0.00 O ATOM 466 CB ALA A 29 -7.340 1.891 3.597 1.00 0.00 C ATOM 0 H ALA A 29 -5.552 3.135 4.703 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.809 0.678 5.277 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.027 1.150 3.190 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.896 2.609 4.200 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.842 2.412 2.779 1.00 0.00 H new ATOM 472 N PHE A 30 -4.574 0.718 2.840 1.00 0.00 N ATOM 473 CA PHE A 30 -3.742 -0.112 2.028 1.00 0.00 C ATOM 474 C PHE A 30 -2.735 -0.815 2.923 1.00 0.00 C ATOM 475 O PHE A 30 -2.448 -1.996 2.733 1.00 0.00 O ATOM 476 CB PHE A 30 -3.092 0.735 0.944 1.00 0.00 C ATOM 477 CG PHE A 30 -4.194 1.389 0.131 1.00 0.00 C ATOM 478 CD1 PHE A 30 -5.222 0.600 -0.409 1.00 0.00 C ATOM 479 CD2 PHE A 30 -4.217 2.779 -0.056 1.00 0.00 C ATOM 480 CE1 PHE A 30 -6.253 1.196 -1.124 1.00 0.00 C ATOM 481 CE2 PHE A 30 -5.248 3.365 -0.778 1.00 0.00 C ATOM 482 CZ PHE A 30 -6.266 2.573 -1.311 1.00 0.00 C ATOM 0 H PHE A 30 -4.383 1.717 2.759 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.321 -0.883 1.520 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.447 1.493 1.389 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.463 0.116 0.304 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.211 -0.471 -0.268 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.433 3.393 0.362 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.046 0.588 -1.535 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.262 4.435 -0.927 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.067 3.032 -1.871 1.00 0.00 H new ATOM 492 N ILE A 31 -2.255 -0.093 3.946 1.00 0.00 N ATOM 493 CA ILE A 31 -1.336 -0.677 4.911 1.00 0.00 C ATOM 494 C ILE A 31 -2.086 -1.800 5.647 1.00 0.00 C ATOM 495 O ILE A 31 -1.501 -2.820 6.016 1.00 0.00 O ATOM 496 CB ILE A 31 -0.814 0.355 5.952 1.00 0.00 C ATOM 497 CG1 ILE A 31 -0.301 1.688 5.322 1.00 0.00 C ATOM 498 CG2 ILE A 31 0.346 -0.276 6.728 1.00 0.00 C ATOM 499 CD1 ILE A 31 0.279 1.499 3.925 1.00 0.00 C ATOM 0 H ILE A 31 -2.489 0.885 4.119 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.464 -1.049 4.372 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.661 0.605 6.591 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.123 2.402 5.275 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.460 2.121 5.971 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.723 0.436 7.462 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.003 -1.173 7.239 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.145 -0.541 6.036 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.619 2.460 3.539 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.121 0.808 3.971 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.487 1.093 3.265 1.00 0.00 H new ATOM 511 N ASP A 32 -3.399 -1.594 5.848 1.00 0.00 N ATOM 512 CA ASP A 32 -4.241 -2.584 6.523 1.00 0.00 C ATOM 513 C ASP A 32 -4.396 -3.819 5.646 1.00 0.00 C ATOM 514 O ASP A 32 -4.278 -4.952 6.120 1.00 0.00 O ATOM 515 CB ASP A 32 -5.628 -1.986 6.845 1.00 0.00 C ATOM 516 CG ASP A 32 -5.536 -0.911 7.940 1.00 0.00 C ATOM 517 OD1 ASP A 32 -4.604 -0.951 8.730 1.00 0.00 O ATOM 518 OD2 ASP A 32 -6.409 -0.060 7.972 1.00 0.00 O ATOM 0 H ASP A 32 -3.894 -0.753 5.552 1.00 0.00 H new ATOM 0 HA ASP A 32 -3.761 -2.869 7.459 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.057 -1.552 5.942 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.302 -2.780 7.168 1.00 0.00 H new ATOM 523 N SER A 33 -4.630 -3.581 4.355 1.00 0.00 N ATOM 524 CA SER A 33 -4.773 -4.663 3.386 1.00 0.00 C ATOM 525 C SER A 33 -3.472 -5.459 3.305 1.00 0.00 C ATOM 526 O SER A 33 -3.476 -6.662 3.044 1.00 0.00 O ATOM 527 CB SER A 33 -5.123 -4.088 2.013 1.00 0.00 C ATOM 528 OG SER A 33 -6.291 -3.284 2.122 1.00 0.00 O ATOM 0 H SER A 33 -4.724 -2.646 3.958 1.00 0.00 H new ATOM 0 HA SER A 33 -5.576 -5.327 3.706 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.293 -3.493 1.633 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.289 -4.895 1.300 1.00 0.00 H new ATOM 0 HG SER A 33 -6.073 -2.453 2.593 1.00 0.00 H new ATOM 534 N LEU A 34 -2.361 -4.757 3.536 1.00 0.00 N ATOM 535 CA LEU A 34 -1.031 -5.366 3.502 1.00 0.00 C ATOM 536 C LEU A 34 -0.941 -6.507 4.513 1.00 0.00 C ATOM 537 O LEU A 34 -0.439 -7.590 4.210 1.00 0.00 O ATOM 538 CB LEU A 34 0.027 -4.300 3.869 1.00 0.00 C ATOM 539 CG LEU A 34 0.984 -4.023 2.717 1.00 0.00 C ATOM 540 CD1 LEU A 34 1.494 -5.339 2.114 1.00 0.00 C ATOM 541 CD2 LEU A 34 0.232 -3.185 1.686 1.00 0.00 C ATOM 0 H LEU A 34 -2.357 -3.760 3.750 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.851 -5.755 2.500 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.474 -3.375 4.154 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.593 -4.636 4.738 1.00 0.00 H new ATOM 0 HG LEU A 34 1.861 -3.477 3.064 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.177 -5.122 1.292 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.018 -5.911 2.880 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.650 -5.920 1.741 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.890 -2.967 0.844 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.638 -3.738 1.333 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.093 -2.251 2.144 1.00 0.00 H new ATOM 553 N ARG A 35 -1.444 -6.241 5.714 1.00 0.00 N ATOM 554 CA ARG A 35 -1.447 -7.230 6.793 1.00 0.00 C ATOM 555 C ARG A 35 -2.349 -8.395 6.419 1.00 0.00 C ATOM 556 O ARG A 35 -2.044 -9.557 6.692 1.00 0.00 O ATOM 557 CB ARG A 35 -1.979 -6.588 8.076 1.00 0.00 C ATOM 558 CG ARG A 35 -1.030 -5.476 8.554 1.00 0.00 C ATOM 559 CD ARG A 35 -1.839 -4.316 9.151 1.00 0.00 C ATOM 560 NE ARG A 35 -3.027 -4.815 9.846 1.00 0.00 N ATOM 561 CZ ARG A 35 -4.201 -4.202 9.738 1.00 0.00 C ATOM 562 NH1 ARG A 35 -4.489 -3.205 10.524 1.00 0.00 N ATOM 563 NH2 ARG A 35 -5.063 -4.598 8.846 1.00 0.00 N ATOM 0 H ARG A 35 -1.858 -5.344 5.968 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.429 -7.587 6.950 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.972 -6.176 7.899 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.082 -7.345 8.853 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.340 -5.871 9.300 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.427 -5.118 7.720 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.216 -3.752 9.845 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.137 -3.629 8.359 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.952 -5.651 10.425 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.814 -2.895 11.222 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.390 -2.734 10.441 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.837 -5.379 8.230 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.964 -4.127 8.763 1.00 0.00 H new ATOM 577 N ASP A 36 -3.463 -8.047 5.788 1.00 0.00 N ATOM 578 CA ASP A 36 -4.452 -9.019 5.350 1.00 0.00 C ATOM 579 C ASP A 36 -3.889 -9.887 4.231 1.00 0.00 C ATOM 580 O ASP A 36 -4.328 -11.020 4.025 1.00 0.00 O ATOM 581 CB ASP A 36 -5.704 -8.274 4.868 1.00 0.00 C ATOM 582 CG ASP A 36 -6.277 -7.387 5.985 1.00 0.00 C ATOM 583 OD1 ASP A 36 -6.192 -7.772 7.143 1.00 0.00 O ATOM 584 OD2 ASP A 36 -6.797 -6.331 5.664 1.00 0.00 O ATOM 0 H ASP A 36 -3.705 -7.081 5.566 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.713 -9.671 6.184 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.456 -7.661 4.002 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.458 -8.992 4.545 1.00 0.00 H new ATOM 589 N ASP A 37 -2.903 -9.339 3.525 1.00 0.00 N ATOM 590 CA ASP A 37 -2.252 -10.040 2.432 1.00 0.00 C ATOM 591 C ASP A 37 -0.976 -9.310 2.023 1.00 0.00 C ATOM 592 O ASP A 37 -1.029 -8.226 1.435 1.00 0.00 O ATOM 593 CB ASP A 37 -3.186 -10.169 1.225 1.00 0.00 C ATOM 594 CG ASP A 37 -2.683 -11.270 0.285 1.00 0.00 C ATOM 595 OD1 ASP A 37 -1.520 -11.224 -0.092 1.00 0.00 O ATOM 596 OD2 ASP A 37 -3.468 -12.141 -0.049 1.00 0.00 O ATOM 0 H ASP A 37 -2.538 -8.402 3.696 1.00 0.00 H new ATOM 0 HA ASP A 37 -1.999 -11.042 2.779 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.197 -10.400 1.561 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.237 -9.220 0.692 1.00 0.00 H new ATOM 601 N PRO A 38 0.163 -9.885 2.322 1.00 0.00 N ATOM 602 CA PRO A 38 1.482 -9.290 1.982 1.00 0.00 C ATOM 603 C PRO A 38 1.813 -9.397 0.493 1.00 0.00 C ATOM 604 O PRO A 38 2.522 -8.550 -0.054 1.00 0.00 O ATOM 605 CB PRO A 38 2.480 -10.083 2.837 1.00 0.00 C ATOM 606 CG PRO A 38 1.687 -11.048 3.658 1.00 0.00 C ATOM 607 CD PRO A 38 0.329 -11.174 3.009 1.00 0.00 C ATOM 0 HA PRO A 38 1.504 -8.219 2.186 1.00 0.00 H new ATOM 0 HB2 PRO A 38 3.194 -10.611 2.205 1.00 0.00 H new ATOM 0 HB3 PRO A 38 3.055 -9.414 3.477 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.185 -12.017 3.701 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.592 -10.693 4.684 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.293 -12.010 2.310 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.456 -11.341 3.747 1.00 0.00 H new ATOM 615 N SER A 39 1.285 -10.437 -0.155 1.00 0.00 N ATOM 616 CA SER A 39 1.519 -10.651 -1.584 1.00 0.00 C ATOM 617 C SER A 39 0.766 -9.613 -2.408 1.00 0.00 C ATOM 618 O SER A 39 1.175 -9.266 -3.518 1.00 0.00 O ATOM 619 CB SER A 39 1.066 -12.057 -1.986 1.00 0.00 C ATOM 620 OG SER A 39 1.506 -12.334 -3.310 1.00 0.00 O ATOM 0 H SER A 39 0.694 -11.142 0.286 1.00 0.00 H new ATOM 0 HA SER A 39 2.587 -10.548 -1.779 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.473 -12.794 -1.294 1.00 0.00 H new ATOM 0 HB3 SER A 39 -0.020 -12.132 -1.929 1.00 0.00 H new ATOM 0 HG SER A 39 1.218 -13.234 -3.569 1.00 0.00 H new ATOM 626 N GLN A 40 -0.343 -9.135 -1.850 1.00 0.00 N ATOM 627 CA GLN A 40 -1.179 -8.147 -2.519 1.00 0.00 C ATOM 628 C GLN A 40 -0.559 -6.771 -2.514 1.00 0.00 C ATOM 629 O GLN A 40 -1.085 -5.886 -3.160 1.00 0.00 O ATOM 630 CB GLN A 40 -2.548 -8.057 -1.834 1.00 0.00 C ATOM 631 CG GLN A 40 -3.377 -9.307 -2.127 1.00 0.00 C ATOM 632 CD GLN A 40 -3.854 -9.304 -3.578 1.00 0.00 C ATOM 633 OE1 GLN A 40 -4.555 -8.387 -4.002 1.00 0.00 O ATOM 634 NE2 GLN A 40 -3.508 -10.282 -4.369 1.00 0.00 N ATOM 0 H GLN A 40 -0.683 -9.419 -0.931 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.283 -8.479 -3.552 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.416 -7.945 -0.758 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.079 -7.171 -2.184 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.781 -10.199 -1.936 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -4.235 -9.347 -1.456 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.926 -11.042 -4.016 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -3.819 -10.287 -5.340 1.00 0.00 H new ATOM 643 N SER A 41 0.537 -6.590 -1.785 1.00 0.00 N ATOM 644 CA SER A 41 1.169 -5.280 -1.665 1.00 0.00 C ATOM 645 C SER A 41 1.158 -4.496 -2.972 1.00 0.00 C ATOM 646 O SER A 41 0.865 -3.306 -2.959 1.00 0.00 O ATOM 647 CB SER A 41 2.622 -5.472 -1.222 1.00 0.00 C ATOM 648 OG SER A 41 3.227 -6.484 -2.018 1.00 0.00 O ATOM 0 H SER A 41 1.007 -7.333 -1.268 1.00 0.00 H new ATOM 0 HA SER A 41 0.597 -4.708 -0.934 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.172 -4.536 -1.324 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.659 -5.751 -0.169 1.00 0.00 H new ATOM 0 HG SER A 41 3.136 -7.351 -1.570 1.00 0.00 H new ATOM 654 N ALA A 42 1.430 -5.157 -4.084 1.00 0.00 N ATOM 655 CA ALA A 42 1.420 -4.491 -5.377 1.00 0.00 C ATOM 656 C ALA A 42 0.005 -4.055 -5.760 1.00 0.00 C ATOM 657 O ALA A 42 -0.193 -3.003 -6.366 1.00 0.00 O ATOM 658 CB ALA A 42 1.967 -5.440 -6.431 1.00 0.00 C ATOM 0 H ALA A 42 1.660 -6.150 -4.119 1.00 0.00 H new ATOM 0 HA ALA A 42 2.044 -3.600 -5.316 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.962 -4.946 -7.403 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.988 -5.722 -6.172 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.344 -6.333 -6.475 1.00 0.00 H new ATOM 664 N ASN A 43 -0.968 -4.876 -5.385 1.00 0.00 N ATOM 665 CA ASN A 43 -2.364 -4.599 -5.649 1.00 0.00 C ATOM 666 C ASN A 43 -2.836 -3.459 -4.761 1.00 0.00 C ATOM 667 O ASN A 43 -3.582 -2.590 -5.175 1.00 0.00 O ATOM 668 CB ASN A 43 -3.196 -5.851 -5.388 1.00 0.00 C ATOM 669 CG ASN A 43 -4.563 -5.756 -6.065 1.00 0.00 C ATOM 670 OD1 ASN A 43 -5.015 -4.671 -6.436 1.00 0.00 O ATOM 671 ND2 ASN A 43 -5.247 -6.845 -6.250 1.00 0.00 N ATOM 0 H ASN A 43 -0.805 -5.752 -4.889 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.485 -4.307 -6.692 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.664 -6.728 -5.757 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.327 -5.987 -4.314 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.160 -6.803 -6.703 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.871 -7.742 -5.942 1.00 0.00 H new ATOM 678 N LEU A 44 -2.354 -3.487 -3.529 1.00 0.00 N ATOM 679 CA LEU A 44 -2.656 -2.478 -2.533 1.00 0.00 C ATOM 680 C LEU A 44 -2.073 -1.192 -3.033 1.00 0.00 C ATOM 681 O LEU A 44 -2.685 -0.135 -2.947 1.00 0.00 O ATOM 682 CB LEU A 44 -2.071 -2.939 -1.189 1.00 0.00 C ATOM 683 CG LEU A 44 -2.533 -4.386 -0.977 1.00 0.00 C ATOM 684 CD1 LEU A 44 -2.107 -4.950 0.350 1.00 0.00 C ATOM 685 CD2 LEU A 44 -4.033 -4.464 -1.090 1.00 0.00 C ATOM 0 H LEU A 44 -1.734 -4.222 -3.190 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.724 -2.328 -2.373 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.983 -2.878 -1.200 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.418 -2.300 -0.377 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.056 -4.985 -1.753 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.464 -5.976 0.441 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.019 -4.937 0.419 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.529 -4.347 1.154 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.356 -5.494 -0.939 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.489 -3.826 -0.333 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.341 -4.129 -2.080 1.00 0.00 H new ATOM 697 N LEU A 45 -0.915 -1.345 -3.655 1.00 0.00 N ATOM 698 CA LEU A 45 -0.239 -0.249 -4.309 1.00 0.00 C ATOM 699 C LEU A 45 -1.131 0.246 -5.422 1.00 0.00 C ATOM 700 O LEU A 45 -1.294 1.436 -5.635 1.00 0.00 O ATOM 701 CB LEU A 45 1.035 -0.760 -4.987 1.00 0.00 C ATOM 702 CG LEU A 45 2.294 -0.227 -4.358 1.00 0.00 C ATOM 703 CD1 LEU A 45 2.196 1.291 -4.126 1.00 0.00 C ATOM 704 CD2 LEU A 45 2.463 -1.026 -3.079 1.00 0.00 C ATOM 0 H LEU A 45 -0.421 -2.235 -3.718 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.010 0.523 -3.575 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.049 -1.849 -4.947 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.016 -0.480 -6.040 1.00 0.00 H new ATOM 0 HG LEU A 45 3.169 -0.344 -4.997 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.119 1.650 -3.671 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.042 1.796 -5.080 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.358 1.504 -3.463 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.363 -0.696 -2.560 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.596 -0.872 -2.436 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.552 -2.085 -3.321 1.00 0.00 H new ATOM 716 N ALA A 46 -1.683 -0.733 -6.134 1.00 0.00 N ATOM 717 CA ALA A 46 -2.552 -0.482 -7.269 1.00 0.00 C ATOM 718 C ALA A 46 -3.777 0.270 -6.818 1.00 0.00 C ATOM 719 O ALA A 46 -4.162 1.281 -7.397 1.00 0.00 O ATOM 720 CB ALA A 46 -2.993 -1.818 -7.866 1.00 0.00 C ATOM 0 H ALA A 46 -1.537 -1.723 -5.936 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.012 0.106 -8.011 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.646 -1.637 -8.719 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.116 -2.378 -8.192 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.531 -2.393 -7.113 1.00 0.00 H new ATOM 726 N GLU A 47 -4.345 -0.232 -5.740 1.00 0.00 N ATOM 727 CA GLU A 47 -5.494 0.357 -5.130 1.00 0.00 C ATOM 728 C GLU A 47 -5.125 1.729 -4.615 1.00 0.00 C ATOM 729 O GLU A 47 -5.929 2.657 -4.614 1.00 0.00 O ATOM 730 CB GLU A 47 -5.902 -0.531 -3.979 1.00 0.00 C ATOM 731 CG GLU A 47 -6.567 -1.826 -4.475 1.00 0.00 C ATOM 732 CD GLU A 47 -7.715 -1.524 -5.444 1.00 0.00 C ATOM 733 OE1 GLU A 47 -8.603 -0.772 -5.072 1.00 0.00 O ATOM 734 OE2 GLU A 47 -7.684 -2.044 -6.548 1.00 0.00 O ATOM 0 H GLU A 47 -4.009 -1.070 -5.266 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.314 0.455 -5.842 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.026 -0.777 -3.380 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.592 0.008 -3.329 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.825 -2.452 -4.970 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.945 -2.392 -3.624 1.00 0.00 H new ATOM 741 N ALA A 48 -3.876 1.830 -4.196 1.00 0.00 N ATOM 742 CA ALA A 48 -3.341 3.070 -3.695 1.00 0.00 C ATOM 743 C ALA A 48 -3.229 4.060 -4.834 1.00 0.00 C ATOM 744 O ALA A 48 -3.623 5.215 -4.700 1.00 0.00 O ATOM 745 CB ALA A 48 -1.962 2.837 -3.094 1.00 0.00 C ATOM 0 H ALA A 48 -3.212 1.055 -4.196 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.005 3.463 -2.925 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.565 3.780 -2.718 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.038 2.123 -2.274 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.294 2.442 -3.859 1.00 0.00 H new ATOM 751 N LYS A 49 -2.717 3.577 -5.971 1.00 0.00 N ATOM 752 CA LYS A 49 -2.584 4.417 -7.152 1.00 0.00 C ATOM 753 C LYS A 49 -3.974 4.871 -7.543 1.00 0.00 C ATOM 754 O LYS A 49 -4.184 6.003 -7.969 1.00 0.00 O ATOM 755 CB LYS A 49 -1.999 3.629 -8.335 1.00 0.00 C ATOM 756 CG LYS A 49 -0.611 3.028 -8.032 1.00 0.00 C ATOM 757 CD LYS A 49 0.186 3.903 -7.060 1.00 0.00 C ATOM 758 CE LYS A 49 1.625 3.373 -6.918 1.00 0.00 C ATOM 759 NZ LYS A 49 1.642 1.884 -7.033 1.00 0.00 N ATOM 0 H LYS A 49 -2.393 2.618 -6.092 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.920 5.251 -6.924 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.685 2.826 -8.605 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.923 4.287 -9.201 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.731 2.031 -7.609 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -0.053 2.915 -8.961 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.204 4.932 -7.418 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.302 3.913 -6.086 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.259 3.811 -7.689 1.00 0.00 H new ATOM 0 HE3 LYS A 49 2.038 3.675 -5.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.566 1.522 -6.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 0.892 1.481 -6.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 1.480 1.610 -8.023 1.00 0.00 H new ATOM 773 N LYS A 50 -4.917 3.947 -7.365 1.00 0.00 N ATOM 774 CA LYS A 50 -6.317 4.202 -7.669 1.00 0.00 C ATOM 775 C LYS A 50 -6.885 5.246 -6.728 1.00 0.00 C ATOM 776 O LYS A 50 -7.606 6.150 -7.154 1.00 0.00 O ATOM 777 CB LYS A 50 -7.128 2.902 -7.573 1.00 0.00 C ATOM 778 CG LYS A 50 -6.851 2.022 -8.797 1.00 0.00 C ATOM 779 CD LYS A 50 -7.632 0.709 -8.668 1.00 0.00 C ATOM 780 CE LYS A 50 -7.201 -0.259 -9.772 1.00 0.00 C ATOM 781 NZ LYS A 50 -7.640 -1.639 -9.419 1.00 0.00 N ATOM 0 H LYS A 50 -4.731 3.009 -7.009 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.385 4.583 -8.688 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.865 2.365 -6.662 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -8.192 3.131 -7.512 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.144 2.544 -9.708 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.784 1.817 -8.877 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.453 0.263 -7.690 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -8.702 0.903 -8.739 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.637 0.041 -10.725 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.118 -0.230 -9.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -6.985 -2.330 -9.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.643 -1.749 -8.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.599 -1.803 -9.787 1.00 0.00 H new ATOM 795 N LEU A 51 -6.540 5.128 -5.449 1.00 0.00 N ATOM 796 CA LEU A 51 -7.015 6.090 -4.459 1.00 0.00 C ATOM 797 C LEU A 51 -6.330 7.428 -4.676 1.00 0.00 C ATOM 798 O LEU A 51 -6.968 8.477 -4.642 1.00 0.00 O ATOM 799 CB LEU A 51 -6.787 5.571 -3.029 1.00 0.00 C ATOM 800 CG LEU A 51 -8.144 5.184 -2.398 1.00 0.00 C ATOM 801 CD1 LEU A 51 -9.102 6.390 -2.388 1.00 0.00 C ATOM 802 CD2 LEU A 51 -8.778 4.034 -3.202 1.00 0.00 C ATOM 0 H LEU A 51 -5.943 4.389 -5.078 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.089 6.224 -4.585 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.122 4.707 -3.046 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.299 6.337 -2.426 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.971 4.865 -1.370 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -10.051 6.097 -1.940 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.661 7.200 -1.807 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.272 6.728 -3.410 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -9.735 3.762 -2.756 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.936 4.354 -4.232 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.113 3.171 -3.188 1.00 0.00 H new ATOM 814 N ASN A 52 -5.029 7.369 -4.938 1.00 0.00 N ATOM 815 CA ASN A 52 -4.250 8.565 -5.216 1.00 0.00 C ATOM 816 C ASN A 52 -4.812 9.262 -6.446 1.00 0.00 C ATOM 817 O ASN A 52 -5.003 10.474 -6.454 1.00 0.00 O ATOM 818 CB ASN A 52 -2.810 8.158 -5.479 1.00 0.00 C ATOM 819 CG ASN A 52 -1.954 9.356 -5.867 1.00 0.00 C ATOM 820 OD1 ASN A 52 -1.455 10.065 -5.004 1.00 0.00 O ATOM 821 ND2 ASN A 52 -1.751 9.621 -7.127 1.00 0.00 N ATOM 0 H ASN A 52 -4.492 6.502 -4.963 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.296 9.245 -4.366 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.395 7.687 -4.588 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -2.780 7.415 -6.276 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.176 10.420 -7.394 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -2.167 9.029 -7.846 1.00 0.00 H new ATOM 828 N ASP A 53 -5.089 8.460 -7.473 1.00 0.00 N ATOM 829 CA ASP A 53 -5.654 8.964 -8.714 1.00 0.00 C ATOM 830 C ASP A 53 -6.993 9.620 -8.424 1.00 0.00 C ATOM 831 O ASP A 53 -7.329 10.668 -8.976 1.00 0.00 O ATOM 832 CB ASP A 53 -5.835 7.812 -9.712 1.00 0.00 C ATOM 833 CG ASP A 53 -6.303 8.352 -11.062 1.00 0.00 C ATOM 834 OD1 ASP A 53 -5.455 8.720 -11.857 1.00 0.00 O ATOM 835 OD2 ASP A 53 -7.503 8.396 -11.278 1.00 0.00 O ATOM 0 H ASP A 53 -4.928 7.453 -7.465 1.00 0.00 H new ATOM 0 HA ASP A 53 -4.978 9.700 -9.150 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.894 7.275 -9.833 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.562 7.098 -9.326 1.00 0.00 H new ATOM 840 N ALA A 54 -7.730 8.986 -7.525 1.00 0.00 N ATOM 841 CA ALA A 54 -9.026 9.477 -7.103 1.00 0.00 C ATOM 842 C ALA A 54 -8.864 10.771 -6.308 1.00 0.00 C ATOM 843 O ALA A 54 -9.700 11.672 -6.399 1.00 0.00 O ATOM 844 CB ALA A 54 -9.727 8.423 -6.243 1.00 0.00 C ATOM 0 H ALA A 54 -7.444 8.119 -7.070 1.00 0.00 H new ATOM 0 HA ALA A 54 -9.632 9.678 -7.986 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -10.701 8.799 -5.929 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -9.860 7.510 -6.823 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -9.120 8.209 -5.363 1.00 0.00 H new ATOM 850 N GLN A 55 -7.770 10.855 -5.538 1.00 0.00 N ATOM 851 CA GLN A 55 -7.494 12.048 -4.735 1.00 0.00 C ATOM 852 C GLN A 55 -6.622 13.034 -5.513 1.00 0.00 C ATOM 853 O GLN A 55 -6.220 14.075 -4.988 1.00 0.00 O ATOM 854 CB GLN A 55 -6.823 11.647 -3.412 1.00 0.00 C ATOM 855 CG GLN A 55 -7.912 11.444 -2.351 1.00 0.00 C ATOM 856 CD GLN A 55 -7.299 11.385 -0.957 1.00 0.00 C ATOM 857 OE1 GLN A 55 -7.609 12.214 -0.101 1.00 0.00 O ATOM 858 NE2 GLN A 55 -6.444 10.452 -0.678 1.00 0.00 N ATOM 0 H GLN A 55 -7.070 10.118 -5.456 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.438 12.545 -4.509 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -6.247 10.731 -3.543 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.124 12.420 -3.093 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -8.634 12.259 -2.402 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -8.457 10.522 -2.554 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.188 9.766 -1.388 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -6.027 10.404 0.252 1.00 0.00 H new ATOM 867 N ALA A 56 -6.343 12.692 -6.769 1.00 0.00 N ATOM 868 CA ALA A 56 -5.521 13.536 -7.634 1.00 0.00 C ATOM 869 C ALA A 56 -6.270 14.800 -8.042 1.00 0.00 C ATOM 870 O ALA A 56 -7.490 14.890 -7.882 1.00 0.00 O ATOM 871 CB ALA A 56 -5.088 12.753 -8.876 1.00 0.00 C ATOM 0 H ALA A 56 -6.675 11.835 -7.211 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.635 13.835 -7.074 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -4.476 13.391 -9.513 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.509 11.881 -8.573 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.970 12.428 -9.427 1.00 0.00 H new