USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=6 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 23 ASN : amide:sc= -1.4 K(o=-15,f=-23!) USER MOD Set 1.2: A 26 GLN : amide:sc= -8.81! C(o=-15!,f=-23!) USER MOD Set 1.3: A 55 GLN : amide:sc= -4.31 K(o=-15,f=-17!) USER MOD Set 2.1: A 21 ASN : amide:sc= -4.56! K(o=-8.1!,f=-3.2) USER MOD Set 2.2: A 52 ASN : amide:sc= -3.5! C(o=-8.1!,f=-11!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.557 USER MOD Single : A 18 ASN : amide:sc= -1.05 K(o=-1,f=-0.27) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 70:sc= 0.782 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.326 X(o=-0.33,f=-0.046) USER MOD Single : A 41 SER OG : rot 180:sc= -3.78! USER MOD Single : A 43 ASN : amide:sc= -0.0692 K(o=-0.069,f=-1.2!) USER MOD Single : A 49 LYS NZ :NH3+ -143:sc= -1.16 (180deg=-3.55!) USER MOD Single : A 50 LYS NZ :NH3+ 164:sc= -0.107 (180deg=-0.657) USER MOD ----------------------------------------------------------------- ATOM 164 N TRP A 11 7.729 -2.429 2.593 1.00 0.00 N ATOM 165 CA TRP A 11 7.912 -2.014 1.225 1.00 0.00 C ATOM 166 C TRP A 11 6.669 -1.347 0.651 1.00 0.00 C ATOM 167 O TRP A 11 6.742 -0.244 0.113 1.00 0.00 O ATOM 168 CB TRP A 11 8.244 -3.248 0.386 1.00 0.00 C ATOM 169 CG TRP A 11 8.862 -2.817 -0.883 1.00 0.00 C ATOM 170 CD1 TRP A 11 10.103 -2.328 -0.983 1.00 0.00 C ATOM 171 CD2 TRP A 11 8.299 -2.825 -2.217 1.00 0.00 C ATOM 172 NE1 TRP A 11 10.351 -2.019 -2.309 1.00 0.00 N ATOM 173 CE2 TRP A 11 9.265 -2.317 -3.111 1.00 0.00 C ATOM 174 CE3 TRP A 11 7.054 -3.222 -2.730 1.00 0.00 C ATOM 175 CZ2 TRP A 11 9.007 -2.208 -4.476 1.00 0.00 C ATOM 176 CZ3 TRP A 11 6.788 -3.113 -4.103 1.00 0.00 C ATOM 177 CH2 TRP A 11 7.763 -2.610 -4.976 1.00 0.00 C ATOM 0 HA TRP A 11 8.720 -1.283 1.199 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.924 -3.902 0.932 1.00 0.00 H new ATOM 0 HB3 TRP A 11 7.339 -3.822 0.188 1.00 0.00 H new ATOM 0 HD1 TRP A 11 10.796 -2.196 -0.165 1.00 0.00 H new ATOM 0 HE1 TRP A 11 11.225 -1.621 -2.652 1.00 0.00 H new ATOM 0 HE3 TRP A 11 6.298 -3.613 -2.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 9.761 -1.816 -5.143 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.827 -3.418 -4.490 1.00 0.00 H new ATOM 0 HH2 TRP A 11 7.554 -2.533 -6.033 1.00 0.00 H new ATOM 188 N ALA A 12 5.532 -2.024 0.754 1.00 0.00 N ATOM 189 CA ALA A 12 4.295 -1.474 0.219 1.00 0.00 C ATOM 190 C ALA A 12 3.817 -0.268 1.008 1.00 0.00 C ATOM 191 O ALA A 12 3.194 0.630 0.455 1.00 0.00 O ATOM 192 CB ALA A 12 3.195 -2.519 0.208 1.00 0.00 C ATOM 0 H ALA A 12 5.441 -2.939 1.195 1.00 0.00 H new ATOM 0 HA ALA A 12 4.515 -1.158 -0.801 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.282 -2.082 -0.196 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.500 -3.362 -0.413 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.012 -2.865 1.225 1.00 0.00 H new ATOM 198 N THR A 13 4.086 -0.258 2.307 1.00 0.00 N ATOM 199 CA THR A 13 3.632 0.841 3.141 1.00 0.00 C ATOM 200 C THR A 13 4.222 2.132 2.639 1.00 0.00 C ATOM 201 O THR A 13 3.498 3.103 2.454 1.00 0.00 O ATOM 202 CB THR A 13 4.016 0.607 4.614 1.00 0.00 C ATOM 203 OG1 THR A 13 3.392 -0.579 5.081 1.00 0.00 O ATOM 204 CG2 THR A 13 3.571 1.800 5.475 1.00 0.00 C ATOM 0 H THR A 13 4.607 -0.985 2.797 1.00 0.00 H new ATOM 0 HA THR A 13 2.545 0.899 3.085 1.00 0.00 H new ATOM 0 HB THR A 13 5.099 0.505 4.688 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.637 -0.730 6.018 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.848 1.622 6.514 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.059 2.707 5.119 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.490 1.917 5.403 1.00 0.00 H new ATOM 212 N TRP A 14 5.526 2.122 2.392 1.00 0.00 N ATOM 213 CA TRP A 14 6.200 3.300 1.887 1.00 0.00 C ATOM 214 C TRP A 14 5.778 3.582 0.432 1.00 0.00 C ATOM 215 O TRP A 14 5.600 4.741 0.064 1.00 0.00 O ATOM 216 CB TRP A 14 7.724 3.151 2.095 1.00 0.00 C ATOM 217 CG TRP A 14 8.365 2.322 1.031 1.00 0.00 C ATOM 218 CD1 TRP A 14 8.945 1.123 1.241 1.00 0.00 C ATOM 219 CD2 TRP A 14 8.530 2.612 -0.380 1.00 0.00 C ATOM 220 NE1 TRP A 14 9.402 0.631 0.039 1.00 0.00 N ATOM 221 CE2 TRP A 14 9.169 1.512 -0.988 1.00 0.00 C ATOM 222 CE3 TRP A 14 8.171 3.699 -1.190 1.00 0.00 C ATOM 223 CZ2 TRP A 14 9.432 1.489 -2.343 1.00 0.00 C ATOM 224 CZ3 TRP A 14 8.436 3.680 -2.555 1.00 0.00 C ATOM 225 CH2 TRP A 14 9.060 2.575 -3.128 1.00 0.00 C ATOM 0 H TRP A 14 6.131 1.313 2.534 1.00 0.00 H new ATOM 0 HA TRP A 14 5.899 4.185 2.448 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.184 4.139 2.109 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.913 2.698 3.068 1.00 0.00 H new ATOM 0 HD1 TRP A 14 9.036 0.629 2.197 1.00 0.00 H new ATOM 0 HE1 TRP A 14 9.857 -0.275 -0.074 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.685 4.557 -0.750 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 9.922 0.636 -2.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.158 4.522 -3.171 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.257 2.561 -4.190 1.00 0.00 H new ATOM 236 N GLU A 15 5.583 2.522 -0.384 1.00 0.00 N ATOM 237 CA GLU A 15 5.159 2.684 -1.784 1.00 0.00 C ATOM 238 C GLU A 15 3.837 3.432 -1.874 1.00 0.00 C ATOM 239 O GLU A 15 3.682 4.381 -2.645 1.00 0.00 O ATOM 240 CB GLU A 15 4.906 1.294 -2.369 1.00 0.00 C ATOM 241 CG GLU A 15 6.199 0.581 -2.740 1.00 0.00 C ATOM 242 CD GLU A 15 6.713 1.031 -4.119 1.00 0.00 C ATOM 243 OE1 GLU A 15 6.237 2.035 -4.634 1.00 0.00 O ATOM 244 OE2 GLU A 15 7.592 0.368 -4.636 1.00 0.00 O ATOM 0 H GLU A 15 5.713 1.552 -0.095 1.00 0.00 H new ATOM 0 HA GLU A 15 5.936 3.234 -2.315 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.356 0.692 -1.646 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.276 1.383 -3.254 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.957 0.783 -1.984 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.033 -0.496 -2.746 1.00 0.00 H new ATOM 251 N ILE A 16 2.904 2.975 -1.072 1.00 0.00 N ATOM 252 CA ILE A 16 1.570 3.544 -1.001 1.00 0.00 C ATOM 253 C ILE A 16 1.651 4.918 -0.367 1.00 0.00 C ATOM 254 O ILE A 16 1.046 5.874 -0.841 1.00 0.00 O ATOM 255 CB ILE A 16 0.734 2.547 -0.194 1.00 0.00 C ATOM 256 CG1 ILE A 16 0.768 1.227 -0.977 1.00 0.00 C ATOM 257 CG2 ILE A 16 -0.721 3.019 -0.011 1.00 0.00 C ATOM 258 CD1 ILE A 16 0.083 0.129 -0.185 1.00 0.00 C ATOM 0 H ILE A 16 3.048 2.187 -0.440 1.00 0.00 H new ATOM 0 HA ILE A 16 1.106 3.692 -1.976 1.00 0.00 H new ATOM 0 HB ILE A 16 1.145 2.440 0.810 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.273 1.354 -1.940 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.800 0.946 -1.185 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.274 2.279 0.567 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.730 3.973 0.517 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.190 3.140 -0.988 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.114 -0.802 -0.751 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.597 -0.008 0.767 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.955 0.407 -0.000 1.00 0.00 H new ATOM 270 N PHE A 17 2.449 5.011 0.680 1.00 0.00 N ATOM 271 CA PHE A 17 2.661 6.290 1.362 1.00 0.00 C ATOM 272 C PHE A 17 3.374 7.295 0.451 1.00 0.00 C ATOM 273 O PHE A 17 3.324 8.502 0.697 1.00 0.00 O ATOM 274 CB PHE A 17 3.519 6.090 2.617 1.00 0.00 C ATOM 275 CG PHE A 17 2.680 6.094 3.880 1.00 0.00 C ATOM 276 CD1 PHE A 17 1.601 6.985 4.037 1.00 0.00 C ATOM 277 CD2 PHE A 17 2.996 5.199 4.908 1.00 0.00 C ATOM 278 CE1 PHE A 17 0.851 6.967 5.219 1.00 0.00 C ATOM 279 CE2 PHE A 17 2.250 5.187 6.087 1.00 0.00 C ATOM 280 CZ PHE A 17 1.177 6.071 6.245 1.00 0.00 C ATOM 0 H PHE A 17 2.962 4.226 1.081 1.00 0.00 H new ATOM 0 HA PHE A 17 1.679 6.678 1.632 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.058 5.146 2.542 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.267 6.880 2.675 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.353 7.680 3.248 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.822 4.514 4.788 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.019 7.645 5.340 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.501 4.495 6.878 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.600 6.062 7.158 1.00 0.00 H new ATOM 290 N ASN A 18 4.041 6.792 -0.588 1.00 0.00 N ATOM 291 CA ASN A 18 4.770 7.651 -1.520 1.00 0.00 C ATOM 292 C ASN A 18 3.825 8.229 -2.564 1.00 0.00 C ATOM 293 O ASN A 18 4.263 8.799 -3.568 1.00 0.00 O ATOM 294 CB ASN A 18 5.901 6.859 -2.200 1.00 0.00 C ATOM 295 CG ASN A 18 7.191 6.966 -1.386 1.00 0.00 C ATOM 296 OD1 ASN A 18 8.279 7.025 -1.954 1.00 0.00 O ATOM 297 ND2 ASN A 18 7.134 6.993 -0.081 1.00 0.00 N ATOM 0 H ASN A 18 4.091 5.797 -0.805 1.00 0.00 H new ATOM 0 HA ASN A 18 5.209 8.476 -0.960 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.612 5.813 -2.299 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.066 7.241 -3.207 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.992 7.063 0.466 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.231 6.944 0.391 1.00 0.00 H new ATOM 304 N LEU A 19 2.525 8.097 -2.308 1.00 0.00 N ATOM 305 CA LEU A 19 1.529 8.621 -3.213 1.00 0.00 C ATOM 306 C LEU A 19 1.282 10.074 -2.888 1.00 0.00 C ATOM 307 O LEU A 19 1.043 10.417 -1.727 1.00 0.00 O ATOM 308 CB LEU A 19 0.237 7.819 -3.106 1.00 0.00 C ATOM 309 CG LEU A 19 0.413 6.450 -3.783 1.00 0.00 C ATOM 310 CD1 LEU A 19 -0.940 5.820 -4.054 1.00 0.00 C ATOM 311 CD2 LEU A 19 1.133 6.600 -5.113 1.00 0.00 C ATOM 0 H LEU A 19 2.147 7.632 -1.482 1.00 0.00 H new ATOM 0 HA LEU A 19 1.890 8.538 -4.238 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.032 7.684 -2.058 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.580 8.365 -3.577 1.00 0.00 H new ATOM 0 HG LEU A 19 0.997 5.821 -3.111 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.801 4.851 -4.534 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.474 5.686 -3.113 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.519 6.470 -4.710 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.248 5.620 -5.577 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.552 7.247 -5.770 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.116 7.041 -4.947 1.00 0.00 H new ATOM 323 N PRO A 20 1.389 10.942 -3.861 1.00 0.00 N ATOM 324 CA PRO A 20 1.232 12.382 -3.620 1.00 0.00 C ATOM 325 C PRO A 20 -0.196 12.853 -3.320 1.00 0.00 C ATOM 326 O PRO A 20 -0.398 14.061 -3.165 1.00 0.00 O ATOM 327 CB PRO A 20 1.766 13.066 -4.892 1.00 0.00 C ATOM 328 CG PRO A 20 2.207 11.982 -5.822 1.00 0.00 C ATOM 329 CD PRO A 20 1.672 10.661 -5.280 1.00 0.00 C ATOM 0 HA PRO A 20 1.777 12.644 -2.713 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.992 13.678 -5.354 1.00 0.00 H new ATOM 0 HB3 PRO A 20 2.597 13.730 -4.653 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.829 12.164 -6.828 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.295 11.955 -5.890 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.773 10.347 -5.811 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.403 9.860 -5.390 1.00 0.00 H new ATOM 337 N ASN A 21 -1.195 11.951 -3.263 1.00 0.00 N ATOM 338 CA ASN A 21 -2.559 12.411 -3.014 1.00 0.00 C ATOM 339 C ASN A 21 -3.240 11.636 -1.891 1.00 0.00 C ATOM 340 O ASN A 21 -4.346 11.990 -1.496 1.00 0.00 O ATOM 341 CB ASN A 21 -3.375 12.296 -4.305 1.00 0.00 C ATOM 342 CG ASN A 21 -2.662 13.013 -5.453 1.00 0.00 C ATOM 343 OD1 ASN A 21 -2.273 14.172 -5.317 1.00 0.00 O ATOM 344 ND2 ASN A 21 -2.468 12.388 -6.577 1.00 0.00 N ATOM 0 H ASN A 21 -1.085 10.944 -3.381 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.506 13.451 -2.693 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.520 11.246 -4.558 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.365 12.728 -4.157 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.993 12.859 -7.347 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.791 11.427 -6.688 1.00 0.00 H new ATOM 351 N LEU A 22 -2.588 10.595 -1.365 1.00 0.00 N ATOM 352 CA LEU A 22 -3.184 9.815 -0.286 1.00 0.00 C ATOM 353 C LEU A 22 -3.231 10.570 1.028 1.00 0.00 C ATOM 354 O LEU A 22 -2.507 11.542 1.248 1.00 0.00 O ATOM 355 CB LEU A 22 -2.381 8.552 -0.008 1.00 0.00 C ATOM 356 CG LEU A 22 -2.482 7.535 -1.141 1.00 0.00 C ATOM 357 CD1 LEU A 22 -1.784 6.238 -0.699 1.00 0.00 C ATOM 358 CD2 LEU A 22 -3.948 7.230 -1.437 1.00 0.00 C ATOM 0 H LEU A 22 -1.665 10.280 -1.664 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.193 9.589 -0.631 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.335 8.817 0.146 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.734 8.097 0.917 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.010 7.939 -2.037 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.847 5.500 -1.499 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.737 6.445 -0.479 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.272 5.848 0.194 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.012 6.503 -2.247 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.422 6.821 -0.545 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.458 8.147 -1.731 1.00 0.00 H new ATOM 370 N ASN A 23 -4.058 10.032 1.914 1.00 0.00 N ATOM 371 CA ASN A 23 -4.209 10.534 3.264 1.00 0.00 C ATOM 372 C ASN A 23 -3.996 9.354 4.214 1.00 0.00 C ATOM 373 O ASN A 23 -4.105 8.195 3.799 1.00 0.00 O ATOM 374 CB ASN A 23 -5.602 11.153 3.456 1.00 0.00 C ATOM 375 CG ASN A 23 -6.681 10.204 2.943 1.00 0.00 C ATOM 376 OD1 ASN A 23 -6.789 9.080 3.414 1.00 0.00 O ATOM 377 ND2 ASN A 23 -7.485 10.594 1.995 1.00 0.00 N ATOM 0 H ASN A 23 -4.648 9.225 1.709 1.00 0.00 H new ATOM 0 HA ASN A 23 -3.481 11.319 3.468 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.769 11.367 4.512 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.661 12.103 2.924 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.205 9.962 1.645 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.394 11.531 1.603 1.00 0.00 H new ATOM 384 N GLY A 24 -3.675 9.643 5.469 1.00 0.00 N ATOM 385 CA GLY A 24 -3.426 8.597 6.461 1.00 0.00 C ATOM 386 C GLY A 24 -4.528 7.534 6.472 1.00 0.00 C ATOM 387 O GLY A 24 -4.271 6.384 6.811 1.00 0.00 O ATOM 0 H GLY A 24 -3.580 10.593 5.827 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.468 8.122 6.252 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.349 9.048 7.450 1.00 0.00 H new ATOM 391 N VAL A 25 -5.748 7.921 6.099 1.00 0.00 N ATOM 392 CA VAL A 25 -6.867 6.978 6.082 1.00 0.00 C ATOM 393 C VAL A 25 -6.720 5.971 4.938 1.00 0.00 C ATOM 394 O VAL A 25 -6.866 4.765 5.145 1.00 0.00 O ATOM 395 CB VAL A 25 -8.193 7.737 5.941 1.00 0.00 C ATOM 396 CG1 VAL A 25 -9.362 6.743 5.946 1.00 0.00 C ATOM 397 CG2 VAL A 25 -8.347 8.713 7.113 1.00 0.00 C ATOM 0 H VAL A 25 -5.985 8.869 5.808 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.863 6.430 7.024 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.195 8.290 5.002 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.302 7.286 5.846 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.253 6.049 5.113 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.363 6.187 6.883 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.288 9.254 7.015 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.343 8.158 8.051 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.519 9.422 7.107 1.00 0.00 H new ATOM 407 N GLN A 26 -6.444 6.478 3.735 1.00 0.00 N ATOM 408 CA GLN A 26 -6.295 5.634 2.558 1.00 0.00 C ATOM 409 C GLN A 26 -5.057 4.766 2.627 1.00 0.00 C ATOM 410 O GLN A 26 -5.116 3.568 2.353 1.00 0.00 O ATOM 411 CB GLN A 26 -6.227 6.513 1.324 1.00 0.00 C ATOM 412 CG GLN A 26 -7.615 7.081 1.069 1.00 0.00 C ATOM 413 CD GLN A 26 -7.607 8.009 -0.132 1.00 0.00 C ATOM 414 OE1 GLN A 26 -6.673 8.018 -0.926 1.00 0.00 O ATOM 415 NE2 GLN A 26 -8.610 8.800 -0.307 1.00 0.00 N ATOM 0 H GLN A 26 -6.319 7.474 3.555 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.158 4.969 2.512 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.507 7.319 1.470 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.889 5.935 0.464 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.320 6.267 0.900 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.958 7.623 1.950 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.387 8.792 0.354 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.627 9.433 -1.106 1.00 0.00 H new ATOM 424 N VAL A 27 -3.933 5.380 2.978 1.00 0.00 N ATOM 425 CA VAL A 27 -2.679 4.647 3.052 1.00 0.00 C ATOM 426 C VAL A 27 -2.791 3.501 4.042 1.00 0.00 C ATOM 427 O VAL A 27 -2.484 2.354 3.708 1.00 0.00 O ATOM 428 CB VAL A 27 -1.542 5.580 3.473 1.00 0.00 C ATOM 429 CG1 VAL A 27 -0.226 4.797 3.431 1.00 0.00 C ATOM 430 CG2 VAL A 27 -1.472 6.771 2.510 1.00 0.00 C ATOM 0 H VAL A 27 -3.866 6.370 3.213 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.462 4.242 2.064 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.717 5.953 4.482 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.595 5.449 3.729 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.284 3.951 4.116 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.051 4.433 2.419 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.662 7.435 2.811 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.289 6.410 1.498 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.416 7.316 2.536 1.00 0.00 H new ATOM 440 N LYS A 28 -3.268 3.814 5.243 1.00 0.00 N ATOM 441 CA LYS A 28 -3.449 2.802 6.272 1.00 0.00 C ATOM 442 C LYS A 28 -4.361 1.704 5.760 1.00 0.00 C ATOM 443 O LYS A 28 -4.169 0.548 6.084 1.00 0.00 O ATOM 444 CB LYS A 28 -4.028 3.418 7.550 1.00 0.00 C ATOM 445 CG LYS A 28 -2.942 4.241 8.257 1.00 0.00 C ATOM 446 CD LYS A 28 -3.511 4.853 9.542 1.00 0.00 C ATOM 447 CE LYS A 28 -2.461 5.762 10.188 1.00 0.00 C ATOM 448 NZ LYS A 28 -3.002 6.320 11.458 1.00 0.00 N ATOM 0 H LYS A 28 -3.535 4.757 5.525 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.475 2.376 6.512 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.880 4.053 7.307 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.394 2.633 8.212 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.087 3.607 8.492 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.582 5.029 7.596 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.412 5.424 9.317 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.799 4.063 10.236 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.549 5.199 10.385 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.196 6.571 9.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.290 6.937 11.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.861 6.871 11.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.234 5.542 12.108 1.00 0.00 H new ATOM 462 N ALA A 29 -5.344 2.087 4.947 1.00 0.00 N ATOM 463 CA ALA A 29 -6.288 1.137 4.377 1.00 0.00 C ATOM 464 C ALA A 29 -5.572 0.140 3.479 1.00 0.00 C ATOM 465 O ALA A 29 -5.891 -1.052 3.483 1.00 0.00 O ATOM 466 CB ALA A 29 -7.336 1.888 3.552 1.00 0.00 C ATOM 0 H ALA A 29 -5.505 3.055 4.669 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.769 0.598 5.193 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.042 1.176 3.126 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.870 2.589 4.194 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.843 2.435 2.748 1.00 0.00 H new ATOM 472 N PHE A 30 -4.606 0.633 2.704 1.00 0.00 N ATOM 473 CA PHE A 30 -3.865 -0.212 1.810 1.00 0.00 C ATOM 474 C PHE A 30 -2.911 -1.073 2.604 1.00 0.00 C ATOM 475 O PHE A 30 -2.785 -2.273 2.364 1.00 0.00 O ATOM 476 CB PHE A 30 -3.172 0.661 0.771 1.00 0.00 C ATOM 477 CG PHE A 30 -4.256 1.382 -0.009 1.00 0.00 C ATOM 478 CD1 PHE A 30 -5.316 0.645 -0.558 1.00 0.00 C ATOM 479 CD2 PHE A 30 -4.238 2.777 -0.149 1.00 0.00 C ATOM 480 CE1 PHE A 30 -6.338 1.293 -1.236 1.00 0.00 C ATOM 481 CE2 PHE A 30 -5.269 3.418 -0.826 1.00 0.00 C ATOM 482 CZ PHE A 30 -6.318 2.675 -1.366 1.00 0.00 C ATOM 0 H PHE A 30 -4.329 1.615 2.688 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.523 -0.894 1.272 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.505 1.376 1.253 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.559 0.053 0.105 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.336 -0.430 -0.452 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.425 3.352 0.268 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.149 0.722 -1.663 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.257 4.493 -0.934 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.119 3.177 -1.888 1.00 0.00 H new ATOM 492 N ILE A 31 -2.294 -0.459 3.597 1.00 0.00 N ATOM 493 CA ILE A 31 -1.408 -1.173 4.490 1.00 0.00 C ATOM 494 C ILE A 31 -2.231 -2.151 5.329 1.00 0.00 C ATOM 495 O ILE A 31 -1.774 -3.247 5.653 1.00 0.00 O ATOM 496 CB ILE A 31 -0.619 -0.172 5.331 1.00 0.00 C ATOM 497 CG1 ILE A 31 0.313 0.588 4.378 1.00 0.00 C ATOM 498 CG2 ILE A 31 0.225 -0.889 6.395 1.00 0.00 C ATOM 499 CD1 ILE A 31 0.422 2.037 4.804 1.00 0.00 C ATOM 0 H ILE A 31 -2.392 0.535 3.803 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.677 -1.760 3.934 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.306 0.501 5.845 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.300 0.126 4.377 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.069 0.528 3.359 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.776 -0.152 6.979 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.429 -1.459 7.055 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.928 -1.565 5.907 1.00 0.00 H new ATOM 0 HD11 ILE A 31 1.086 2.568 4.121 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.565 2.498 4.782 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.824 2.090 5.816 1.00 0.00 H new ATOM 511 N ASP A 32 -3.473 -1.756 5.644 1.00 0.00 N ATOM 512 CA ASP A 32 -4.369 -2.636 6.401 1.00 0.00 C ATOM 513 C ASP A 32 -4.621 -3.897 5.584 1.00 0.00 C ATOM 514 O ASP A 32 -4.776 -4.988 6.129 1.00 0.00 O ATOM 515 CB ASP A 32 -5.708 -1.948 6.727 1.00 0.00 C ATOM 516 CG ASP A 32 -5.560 -0.952 7.886 1.00 0.00 C ATOM 517 OD1 ASP A 32 -4.775 -1.211 8.786 1.00 0.00 O ATOM 518 OD2 ASP A 32 -6.251 0.055 7.862 1.00 0.00 O ATOM 0 H ASP A 32 -3.872 -0.852 5.392 1.00 0.00 H new ATOM 0 HA ASP A 32 -3.891 -2.883 7.349 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.076 -1.427 5.843 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.452 -2.701 6.986 1.00 0.00 H new ATOM 523 N SER A 33 -4.631 -3.736 4.263 1.00 0.00 N ATOM 524 CA SER A 33 -4.817 -4.864 3.363 1.00 0.00 C ATOM 525 C SER A 33 -3.544 -5.719 3.363 1.00 0.00 C ATOM 526 O SER A 33 -3.603 -6.937 3.205 1.00 0.00 O ATOM 527 CB SER A 33 -5.136 -4.366 1.953 1.00 0.00 C ATOM 528 OG SER A 33 -6.248 -3.483 2.005 1.00 0.00 O ATOM 0 H SER A 33 -4.513 -2.837 3.796 1.00 0.00 H new ATOM 0 HA SER A 33 -5.655 -5.472 3.703 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.271 -3.854 1.532 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.357 -5.209 1.299 1.00 0.00 H new ATOM 0 HG SER A 33 -5.985 -2.651 2.451 1.00 0.00 H new ATOM 534 N LEU A 34 -2.391 -5.054 3.535 1.00 0.00 N ATOM 535 CA LEU A 34 -1.094 -5.720 3.557 1.00 0.00 C ATOM 536 C LEU A 34 -1.025 -6.796 4.638 1.00 0.00 C ATOM 537 O LEU A 34 -0.683 -7.939 4.371 1.00 0.00 O ATOM 538 CB LEU A 34 -0.026 -4.672 3.909 1.00 0.00 C ATOM 539 CG LEU A 34 1.154 -4.743 2.968 1.00 0.00 C ATOM 540 CD1 LEU A 34 0.629 -4.498 1.572 1.00 0.00 C ATOM 541 CD2 LEU A 34 2.139 -3.647 3.361 1.00 0.00 C ATOM 0 H LEU A 34 -2.339 -4.043 3.662 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.936 -6.179 2.581 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.466 -3.675 3.868 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.314 -4.828 4.933 1.00 0.00 H new ATOM 0 HG LEU A 34 1.656 -5.709 3.013 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.454 -4.541 0.860 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.107 -5.261 1.321 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.162 -3.514 1.526 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.002 -3.677 2.695 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.653 -2.675 3.281 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.468 -3.805 4.388 1.00 0.00 H new ATOM 553 N ARG A 35 -1.342 -6.405 5.865 1.00 0.00 N ATOM 554 CA ARG A 35 -1.309 -7.336 6.994 1.00 0.00 C ATOM 555 C ARG A 35 -2.282 -8.481 6.740 1.00 0.00 C ATOM 556 O ARG A 35 -1.991 -9.639 7.042 1.00 0.00 O ATOM 557 CB ARG A 35 -1.639 -6.604 8.305 1.00 0.00 C ATOM 558 CG ARG A 35 -2.946 -5.823 8.150 1.00 0.00 C ATOM 559 CD ARG A 35 -3.143 -4.869 9.328 1.00 0.00 C ATOM 560 NE ARG A 35 -4.451 -4.227 9.232 1.00 0.00 N ATOM 561 CZ ARG A 35 -5.578 -4.911 9.403 1.00 0.00 C ATOM 562 NH1 ARG A 35 -5.844 -5.455 10.557 1.00 0.00 N ATOM 563 NH2 ARG A 35 -6.415 -5.038 8.416 1.00 0.00 N ATOM 0 H ARG A 35 -1.624 -5.455 6.107 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.305 -7.750 7.092 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.729 -7.322 9.120 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.828 -5.925 8.567 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.931 -5.260 7.217 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.786 -6.516 8.091 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.064 -5.416 10.268 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.357 -4.114 9.332 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.501 -3.229 9.029 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.187 -5.356 11.331 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.709 -5.979 10.686 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.206 -4.613 7.512 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.280 -5.562 8.545 1.00 0.00 H new ATOM 577 N ASP A 36 -3.423 -8.139 6.144 1.00 0.00 N ATOM 578 CA ASP A 36 -4.436 -9.128 5.795 1.00 0.00 C ATOM 579 C ASP A 36 -3.888 -10.075 4.727 1.00 0.00 C ATOM 580 O ASP A 36 -4.130 -11.284 4.753 1.00 0.00 O ATOM 581 CB ASP A 36 -5.688 -8.406 5.276 1.00 0.00 C ATOM 582 CG ASP A 36 -6.329 -7.535 6.368 1.00 0.00 C ATOM 583 OD1 ASP A 36 -6.078 -7.774 7.541 1.00 0.00 O ATOM 584 OD2 ASP A 36 -7.071 -6.635 6.009 1.00 0.00 O ATOM 0 H ASP A 36 -3.668 -7.181 5.893 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.699 -9.713 6.676 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.422 -7.783 4.422 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.412 -9.140 4.923 1.00 0.00 H new ATOM 589 N ASP A 37 -3.125 -9.493 3.807 1.00 0.00 N ATOM 590 CA ASP A 37 -2.485 -10.226 2.715 1.00 0.00 C ATOM 591 C ASP A 37 -1.397 -9.355 2.095 1.00 0.00 C ATOM 592 O ASP A 37 -1.679 -8.466 1.286 1.00 0.00 O ATOM 593 CB ASP A 37 -3.511 -10.636 1.646 1.00 0.00 C ATOM 594 CG ASP A 37 -2.948 -11.746 0.743 1.00 0.00 C ATOM 595 OD1 ASP A 37 -1.754 -11.732 0.469 1.00 0.00 O ATOM 596 OD2 ASP A 37 -3.723 -12.589 0.327 1.00 0.00 O ATOM 0 H ASP A 37 -2.931 -8.492 3.796 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.042 -11.137 3.117 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.425 -10.982 2.128 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.778 -9.770 1.041 1.00 0.00 H new ATOM 601 N PRO A 38 -0.165 -9.577 2.486 1.00 0.00 N ATOM 602 CA PRO A 38 0.991 -8.784 1.993 1.00 0.00 C ATOM 603 C PRO A 38 1.369 -9.102 0.552 1.00 0.00 C ATOM 604 O PRO A 38 2.010 -8.291 -0.116 1.00 0.00 O ATOM 605 CB PRO A 38 2.129 -9.134 2.948 1.00 0.00 C ATOM 606 CG PRO A 38 1.595 -10.097 3.959 1.00 0.00 C ATOM 607 CD PRO A 38 0.264 -10.612 3.438 1.00 0.00 C ATOM 0 HA PRO A 38 0.755 -7.720 1.980 1.00 0.00 H new ATOM 0 HB2 PRO A 38 2.963 -9.575 2.403 1.00 0.00 H new ATOM 0 HB3 PRO A 38 2.507 -8.236 3.437 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.293 -10.921 4.110 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.466 -9.608 4.924 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.373 -11.582 2.952 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.459 -10.739 4.244 1.00 0.00 H new ATOM 615 N SER A 39 0.957 -10.275 0.076 1.00 0.00 N ATOM 616 CA SER A 39 1.248 -10.683 -1.295 1.00 0.00 C ATOM 617 C SER A 39 0.565 -9.728 -2.261 1.00 0.00 C ATOM 618 O SER A 39 0.974 -9.585 -3.414 1.00 0.00 O ATOM 619 CB SER A 39 0.751 -12.110 -1.540 1.00 0.00 C ATOM 620 OG SER A 39 1.170 -12.947 -0.469 1.00 0.00 O ATOM 0 H SER A 39 0.424 -10.956 0.617 1.00 0.00 H new ATOM 0 HA SER A 39 2.326 -10.656 -1.454 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.336 -12.120 -1.620 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.143 -12.486 -2.485 1.00 0.00 H new ATOM 0 HG SER A 39 0.851 -13.861 -0.624 1.00 0.00 H new ATOM 626 N GLN A 40 -0.494 -9.090 -1.765 1.00 0.00 N ATOM 627 CA GLN A 40 -1.272 -8.154 -2.558 1.00 0.00 C ATOM 628 C GLN A 40 -0.679 -6.760 -2.533 1.00 0.00 C ATOM 629 O GLN A 40 -1.225 -5.878 -3.167 1.00 0.00 O ATOM 630 CB GLN A 40 -2.716 -8.080 -2.032 1.00 0.00 C ATOM 631 CG GLN A 40 -3.268 -9.485 -1.760 1.00 0.00 C ATOM 632 CD GLN A 40 -3.145 -10.371 -2.998 1.00 0.00 C ATOM 633 OE1 GLN A 40 -3.550 -9.977 -4.092 1.00 0.00 O ATOM 634 NE2 GLN A 40 -2.607 -11.554 -2.886 1.00 0.00 N ATOM 0 H GLN A 40 -0.831 -9.209 -0.810 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.259 -8.521 -3.584 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.745 -7.489 -1.116 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.348 -7.571 -2.760 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.727 -9.938 -0.929 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -4.314 -9.417 -1.460 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.272 -11.878 -1.979 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -2.521 -12.155 -3.706 1.00 0.00 H new ATOM 643 N SER A 41 0.424 -6.563 -1.807 1.00 0.00 N ATOM 644 CA SER A 41 1.039 -5.244 -1.678 1.00 0.00 C ATOM 645 C SER A 41 1.014 -4.458 -2.983 1.00 0.00 C ATOM 646 O SER A 41 0.686 -3.278 -2.971 1.00 0.00 O ATOM 647 CB SER A 41 2.496 -5.433 -1.209 1.00 0.00 C ATOM 648 OG SER A 41 3.354 -4.493 -1.850 1.00 0.00 O ATOM 0 H SER A 41 0.909 -7.303 -1.299 1.00 0.00 H new ATOM 0 HA SER A 41 0.465 -4.667 -0.953 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.555 -5.309 -0.128 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.827 -6.447 -1.432 1.00 0.00 H new ATOM 0 HG SER A 41 4.274 -4.626 -1.540 1.00 0.00 H new ATOM 654 N ALA A 42 1.321 -5.108 -4.092 1.00 0.00 N ATOM 655 CA ALA A 42 1.311 -4.438 -5.381 1.00 0.00 C ATOM 656 C ALA A 42 -0.105 -4.010 -5.765 1.00 0.00 C ATOM 657 O ALA A 42 -0.307 -2.962 -6.376 1.00 0.00 O ATOM 658 CB ALA A 42 1.869 -5.373 -6.441 1.00 0.00 C ATOM 0 H ALA A 42 1.579 -6.094 -4.127 1.00 0.00 H new ATOM 0 HA ALA A 42 1.931 -3.544 -5.312 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.862 -4.871 -7.409 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.892 -5.648 -6.182 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.254 -6.272 -6.494 1.00 0.00 H new ATOM 664 N ASN A 43 -1.075 -4.833 -5.385 1.00 0.00 N ATOM 665 CA ASN A 43 -2.472 -4.562 -5.651 1.00 0.00 C ATOM 666 C ASN A 43 -2.950 -3.418 -4.768 1.00 0.00 C ATOM 667 O ASN A 43 -3.689 -2.547 -5.191 1.00 0.00 O ATOM 668 CB ASN A 43 -3.299 -5.816 -5.382 1.00 0.00 C ATOM 669 CG ASN A 43 -4.661 -5.737 -6.070 1.00 0.00 C ATOM 670 OD1 ASN A 43 -5.128 -4.655 -6.433 1.00 0.00 O ATOM 671 ND2 ASN A 43 -5.327 -6.835 -6.272 1.00 0.00 N ATOM 0 H ASN A 43 -0.909 -5.706 -4.884 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.593 -4.276 -6.696 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.759 -6.694 -5.737 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.438 -5.940 -4.308 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.237 -6.802 -6.731 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.939 -7.729 -5.971 1.00 0.00 H new ATOM 678 N LEU A 44 -2.479 -3.445 -3.532 1.00 0.00 N ATOM 679 CA LEU A 44 -2.787 -2.434 -2.538 1.00 0.00 C ATOM 680 C LEU A 44 -2.199 -1.151 -3.036 1.00 0.00 C ATOM 681 O LEU A 44 -2.805 -0.091 -2.951 1.00 0.00 O ATOM 682 CB LEU A 44 -2.201 -2.893 -1.194 1.00 0.00 C ATOM 683 CG LEU A 44 -2.654 -4.346 -0.985 1.00 0.00 C ATOM 684 CD1 LEU A 44 -2.218 -4.913 0.341 1.00 0.00 C ATOM 685 CD2 LEU A 44 -4.152 -4.427 -1.100 1.00 0.00 C ATOM 0 H LEU A 44 -1.863 -4.181 -3.188 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.855 -2.284 -2.383 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.113 -2.825 -1.203 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.553 -2.258 -0.381 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.176 -4.945 -1.760 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.568 -5.942 0.430 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.130 -4.893 0.405 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.640 -4.315 1.149 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.473 -5.458 -0.952 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.610 -3.792 -0.342 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.460 -4.090 -2.090 1.00 0.00 H new ATOM 697 N LEU A 45 -1.040 -1.312 -3.648 1.00 0.00 N ATOM 698 CA LEU A 45 -0.347 -0.227 -4.296 1.00 0.00 C ATOM 699 C LEU A 45 -1.218 0.274 -5.428 1.00 0.00 C ATOM 700 O LEU A 45 -1.374 1.466 -5.648 1.00 0.00 O ATOM 701 CB LEU A 45 0.928 -0.767 -4.949 1.00 0.00 C ATOM 702 CG LEU A 45 2.186 -0.238 -4.315 1.00 0.00 C ATOM 703 CD1 LEU A 45 2.098 1.284 -4.112 1.00 0.00 C ATOM 704 CD2 LEU A 45 2.334 -1.022 -3.021 1.00 0.00 C ATOM 0 H LEU A 45 -0.555 -2.207 -3.707 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.122 0.552 -3.567 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.927 -1.855 -4.888 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.925 -0.507 -6.008 1.00 0.00 H new ATOM 0 HG LEU A 45 3.070 -0.374 -4.939 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.019 1.644 -3.652 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.959 1.772 -5.077 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.254 1.516 -3.463 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.232 -0.694 -2.497 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.462 -0.850 -2.390 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.414 -2.085 -3.247 1.00 0.00 H new ATOM 716 N ALA A 46 -1.761 -0.707 -6.148 1.00 0.00 N ATOM 717 CA ALA A 46 -2.613 -0.461 -7.302 1.00 0.00 C ATOM 718 C ALA A 46 -3.834 0.306 -6.872 1.00 0.00 C ATOM 719 O ALA A 46 -4.214 1.312 -7.473 1.00 0.00 O ATOM 720 CB ALA A 46 -3.056 -1.801 -7.891 1.00 0.00 C ATOM 0 H ALA A 46 -1.620 -1.696 -5.944 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.060 0.113 -8.046 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.695 -1.625 -8.756 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.179 -2.371 -8.198 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.610 -2.363 -7.139 1.00 0.00 H new ATOM 726 N GLU A 47 -4.410 -0.181 -5.793 1.00 0.00 N ATOM 727 CA GLU A 47 -5.559 0.419 -5.198 1.00 0.00 C ATOM 728 C GLU A 47 -5.184 1.781 -4.665 1.00 0.00 C ATOM 729 O GLU A 47 -5.983 2.716 -4.665 1.00 0.00 O ATOM 730 CB GLU A 47 -5.998 -0.475 -4.064 1.00 0.00 C ATOM 731 CG GLU A 47 -6.662 -1.762 -4.593 1.00 0.00 C ATOM 732 CD GLU A 47 -7.779 -1.438 -5.590 1.00 0.00 C ATOM 733 OE1 GLU A 47 -8.671 -0.681 -5.237 1.00 0.00 O ATOM 734 OE2 GLU A 47 -7.719 -1.948 -6.697 1.00 0.00 O ATOM 0 H GLU A 47 -4.080 -1.015 -5.308 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.364 0.536 -5.923 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.137 -0.734 -3.447 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.698 0.062 -3.424 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.912 -2.390 -5.074 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.069 -2.334 -3.759 1.00 0.00 H new ATOM 741 N ALA A 48 -3.941 1.867 -4.218 1.00 0.00 N ATOM 742 CA ALA A 48 -3.410 3.099 -3.688 1.00 0.00 C ATOM 743 C ALA A 48 -3.276 4.111 -4.799 1.00 0.00 C ATOM 744 O ALA A 48 -3.687 5.258 -4.649 1.00 0.00 O ATOM 745 CB ALA A 48 -2.044 2.849 -3.069 1.00 0.00 C ATOM 0 H ALA A 48 -3.282 1.088 -4.215 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.088 3.480 -2.925 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.649 3.783 -2.671 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.138 2.122 -2.263 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.365 2.463 -3.829 1.00 0.00 H new ATOM 751 N LYS A 49 -2.733 3.666 -5.936 1.00 0.00 N ATOM 752 CA LYS A 49 -2.593 4.546 -7.089 1.00 0.00 C ATOM 753 C LYS A 49 -3.972 4.984 -7.514 1.00 0.00 C ATOM 754 O LYS A 49 -4.183 6.122 -7.921 1.00 0.00 O ATOM 755 CB LYS A 49 -1.930 3.804 -8.234 1.00 0.00 C ATOM 756 CG LYS A 49 -0.423 3.710 -7.970 1.00 0.00 C ATOM 757 CD LYS A 49 0.043 2.274 -8.180 1.00 0.00 C ATOM 758 CE LYS A 49 1.445 2.107 -7.589 1.00 0.00 C ATOM 759 NZ LYS A 49 1.907 0.704 -7.789 1.00 0.00 N ATOM 0 H LYS A 49 -2.389 2.716 -6.078 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.978 5.407 -6.826 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.357 2.806 -8.332 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.115 4.323 -9.175 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.116 4.380 -8.640 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -0.201 4.030 -6.952 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.650 1.581 -7.703 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.053 2.034 -9.243 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.137 2.800 -8.067 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.434 2.349 -6.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.453 0.397 -6.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.083 0.081 -7.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.508 0.654 -8.636 1.00 0.00 H new ATOM 773 N LYS A 50 -4.906 4.050 -7.382 1.00 0.00 N ATOM 774 CA LYS A 50 -6.293 4.310 -7.722 1.00 0.00 C ATOM 775 C LYS A 50 -6.884 5.337 -6.769 1.00 0.00 C ATOM 776 O LYS A 50 -7.601 6.244 -7.194 1.00 0.00 O ATOM 777 CB LYS A 50 -7.096 3.004 -7.686 1.00 0.00 C ATOM 778 CG LYS A 50 -6.846 2.206 -8.971 1.00 0.00 C ATOM 779 CD LYS A 50 -7.227 0.740 -8.741 1.00 0.00 C ATOM 780 CE LYS A 50 -8.714 0.624 -8.377 1.00 0.00 C ATOM 781 NZ LYS A 50 -9.544 1.297 -9.416 1.00 0.00 N ATOM 0 H LYS A 50 -4.724 3.106 -7.041 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.342 4.716 -8.732 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.807 2.412 -6.817 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -8.159 3.222 -7.583 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.433 2.622 -9.790 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.798 2.280 -9.260 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.020 0.159 -9.639 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -6.617 0.320 -7.942 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -8.997 -0.426 -8.297 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -8.896 1.079 -7.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -10.534 0.992 -9.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -9.486 2.328 -9.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -9.192 1.041 -10.361 1.00 0.00 H new ATOM 795 N LEU A 51 -6.550 5.206 -5.487 1.00 0.00 N ATOM 796 CA LEU A 51 -7.035 6.159 -4.488 1.00 0.00 C ATOM 797 C LEU A 51 -6.342 7.497 -4.683 1.00 0.00 C ATOM 798 O LEU A 51 -6.977 8.551 -4.657 1.00 0.00 O ATOM 799 CB LEU A 51 -6.818 5.628 -3.060 1.00 0.00 C ATOM 800 CG LEU A 51 -8.181 5.274 -2.425 1.00 0.00 C ATOM 801 CD1 LEU A 51 -9.107 6.505 -2.409 1.00 0.00 C ATOM 802 CD2 LEU A 51 -8.846 4.141 -3.228 1.00 0.00 C ATOM 0 H LEU A 51 -5.956 4.463 -5.118 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.108 6.293 -4.623 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.176 4.747 -3.083 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.308 6.378 -2.456 1.00 0.00 H new ATOM 0 HG LEU A 51 -8.013 4.948 -1.398 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -10.062 6.236 -1.958 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.643 7.302 -1.828 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.272 6.849 -3.430 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -9.807 3.892 -2.779 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -9.000 4.466 -4.257 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.202 3.261 -3.218 1.00 0.00 H new ATOM 814 N ASN A 52 -5.036 7.430 -4.915 1.00 0.00 N ATOM 815 CA ASN A 52 -4.236 8.619 -5.167 1.00 0.00 C ATOM 816 C ASN A 52 -4.765 9.331 -6.397 1.00 0.00 C ATOM 817 O ASN A 52 -4.928 10.545 -6.399 1.00 0.00 O ATOM 818 CB ASN A 52 -2.797 8.194 -5.403 1.00 0.00 C ATOM 819 CG ASN A 52 -1.927 9.375 -5.813 1.00 0.00 C ATOM 820 OD1 ASN A 52 -1.410 10.086 -4.963 1.00 0.00 O ATOM 821 ND2 ASN A 52 -1.731 9.621 -7.078 1.00 0.00 N ATOM 0 H ASN A 52 -4.507 6.558 -4.933 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.288 9.294 -4.313 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.396 7.743 -4.495 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -2.765 7.430 -6.180 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.146 10.407 -7.360 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -2.163 9.027 -7.786 1.00 0.00 H new ATOM 828 N ASP A 53 -5.047 8.542 -7.435 1.00 0.00 N ATOM 829 CA ASP A 53 -5.584 9.073 -8.678 1.00 0.00 C ATOM 830 C ASP A 53 -6.905 9.763 -8.396 1.00 0.00 C ATOM 831 O ASP A 53 -7.201 10.828 -8.942 1.00 0.00 O ATOM 832 CB ASP A 53 -5.789 7.940 -9.692 1.00 0.00 C ATOM 833 CG ASP A 53 -6.301 8.508 -11.016 1.00 0.00 C ATOM 834 OD1 ASP A 53 -5.479 8.910 -11.824 1.00 0.00 O ATOM 835 OD2 ASP A 53 -7.507 8.542 -11.198 1.00 0.00 O ATOM 0 H ASP A 53 -4.910 7.531 -7.434 1.00 0.00 H new ATOM 0 HA ASP A 53 -4.880 9.791 -9.098 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.850 7.411 -9.853 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.501 7.214 -9.299 1.00 0.00 H new ATOM 840 N ALA A 54 -7.671 9.144 -7.511 1.00 0.00 N ATOM 841 CA ALA A 54 -8.955 9.672 -7.099 1.00 0.00 C ATOM 842 C ALA A 54 -8.753 10.974 -6.334 1.00 0.00 C ATOM 843 O ALA A 54 -9.557 11.902 -6.451 1.00 0.00 O ATOM 844 CB ALA A 54 -9.680 8.655 -6.213 1.00 0.00 C ATOM 0 H ALA A 54 -7.418 8.264 -7.061 1.00 0.00 H new ATOM 0 HA ALA A 54 -9.561 9.866 -7.984 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -10.645 9.061 -5.908 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -9.835 7.731 -6.771 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -9.077 8.448 -5.329 1.00 0.00 H new ATOM 850 N GLN A 55 -7.660 11.038 -5.561 1.00 0.00 N ATOM 851 CA GLN A 55 -7.346 12.239 -4.788 1.00 0.00 C ATOM 852 C GLN A 55 -6.485 13.201 -5.609 1.00 0.00 C ATOM 853 O GLN A 55 -6.166 14.304 -5.158 1.00 0.00 O ATOM 854 CB GLN A 55 -6.657 11.852 -3.472 1.00 0.00 C ATOM 855 CG GLN A 55 -7.735 11.655 -2.398 1.00 0.00 C ATOM 856 CD GLN A 55 -7.109 11.606 -1.011 1.00 0.00 C ATOM 857 OE1 GLN A 55 -7.287 12.524 -0.211 1.00 0.00 O ATOM 858 NE2 GLN A 55 -6.381 10.588 -0.681 1.00 0.00 N ATOM 0 H GLN A 55 -6.987 10.279 -5.457 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.274 12.757 -4.546 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -6.080 10.937 -3.602 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -5.957 12.630 -3.168 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -8.458 12.469 -2.448 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -8.281 10.731 -2.589 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.235 9.828 -1.346 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -5.953 10.545 0.244 1.00 0.00 H new ATOM 867 N ALA A 56 -6.130 12.773 -6.821 1.00 0.00 N ATOM 868 CA ALA A 56 -5.321 13.589 -7.725 1.00 0.00 C ATOM 869 C ALA A 56 -6.201 14.571 -8.482 1.00 0.00 C ATOM 870 O ALA A 56 -7.345 14.256 -8.818 1.00 0.00 O ATOM 871 CB ALA A 56 -4.581 12.698 -8.728 1.00 0.00 C ATOM 0 H ALA A 56 -6.391 11.863 -7.200 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.595 14.141 -7.128 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.983 13.319 -9.394 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.929 12.010 -8.191 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.304 12.130 -9.313 1.00 0.00 H new