USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 348 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 Single : A 11 GLN : amide:sc= -0.111 K(o=-0.11,f=-0.89) USER MOD Single : A 12 ASN : amide:sc= -0.0168 X(o=-0.017,f=0) USER MOD Single : A 19 HIS : no HE2:sc= -8.73! C(o=-8.7!,f=-10!) USER MOD Single : A 22 ASN : amide:sc= -1.15 X(o=-1.2,f=-1.1!) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN : amide:sc= -0.228 K(o=-0.23,f=-1.7!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 33 GLN : amide:sc= -0.642 K(o=-0.64,f=-0.015) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -2.06 K(o=-2.1,f=-7.6!) USER MOD Single : A 42 SER OG : rot 180:sc= -0.0634 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -1.8! X(o=-1.8!,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 181 N GLN A 11 89.344 1.473 1.325 1.00 0.00 N ATOM 182 CA GLN A 11 89.604 2.210 0.091 1.00 0.00 C ATOM 183 C GLN A 11 90.341 3.516 0.351 1.00 0.00 C ATOM 184 O GLN A 11 91.163 3.945 -0.463 1.00 0.00 O ATOM 185 CB GLN A 11 88.295 2.515 -0.630 1.00 0.00 C ATOM 186 CG GLN A 11 88.414 2.490 -2.145 1.00 0.00 C ATOM 187 CD GLN A 11 88.554 3.877 -2.740 1.00 0.00 C ATOM 188 OE1 GLN A 11 87.931 4.831 -2.275 1.00 0.00 O ATOM 189 NE2 GLN A 11 89.377 3.995 -3.775 1.00 0.00 N ATOM 0 HA GLN A 11 90.236 1.576 -0.531 1.00 0.00 H new ATOM 0 HB2 GLN A 11 87.542 1.790 -0.321 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.938 3.497 -0.318 1.00 0.00 H new ATOM 0 HG2 GLN A 11 89.277 1.888 -2.428 1.00 0.00 H new ATOM 0 HG3 GLN A 11 87.534 2.004 -2.567 1.00 0.00 H new ATOM 0 HE21 GLN A 11 89.873 3.177 -4.128 1.00 0.00 H new ATOM 0 HE22 GLN A 11 89.513 4.904 -4.217 1.00 0.00 H new ATOM 198 N ASN A 12 90.045 4.152 1.479 1.00 0.00 N ATOM 199 CA ASN A 12 90.677 5.422 1.813 1.00 0.00 C ATOM 200 C ASN A 12 92.186 5.301 1.705 1.00 0.00 C ATOM 201 O ASN A 12 92.864 6.235 1.276 1.00 0.00 O ATOM 202 CB ASN A 12 90.284 5.860 3.224 1.00 0.00 C ATOM 203 CG ASN A 12 90.312 7.367 3.389 1.00 0.00 C ATOM 204 OD1 ASN A 12 89.267 8.014 3.461 1.00 0.00 O ATOM 205 ND2 ASN A 12 91.511 7.934 3.449 1.00 0.00 N ATOM 0 H ASN A 12 89.378 3.813 2.172 1.00 0.00 H new ATOM 0 HA ASN A 12 90.332 6.177 1.106 1.00 0.00 H new ATOM 0 HB2 ASN A 12 89.284 5.491 3.451 1.00 0.00 H new ATOM 0 HB3 ASN A 12 90.963 5.405 3.945 1.00 0.00 H new ATOM 0 HD21 ASN A 12 91.592 8.945 3.559 1.00 0.00 H new ATOM 0 HD22 ASN A 12 92.351 7.359 3.385 1.00 0.00 H new ATOM 212 N ALA A 13 92.710 4.144 2.082 1.00 0.00 N ATOM 213 CA ALA A 13 94.141 3.909 2.008 1.00 0.00 C ATOM 214 C ALA A 13 94.656 4.154 0.592 1.00 0.00 C ATOM 215 O ALA A 13 95.686 4.800 0.402 1.00 0.00 O ATOM 216 CB ALA A 13 94.466 2.492 2.455 1.00 0.00 C ATOM 0 H ALA A 13 92.167 3.358 2.440 1.00 0.00 H new ATOM 0 HA ALA A 13 94.640 4.609 2.678 1.00 0.00 H new ATOM 0 HB1 ALA A 13 95.542 2.329 2.395 1.00 0.00 H new ATOM 0 HB2 ALA A 13 94.135 2.350 3.484 1.00 0.00 H new ATOM 0 HB3 ALA A 13 93.954 1.780 1.807 1.00 0.00 H new ATOM 222 N PHE A 14 93.954 3.608 -0.401 1.00 0.00 N ATOM 223 CA PHE A 14 94.363 3.737 -1.798 1.00 0.00 C ATOM 224 C PHE A 14 94.523 5.185 -2.237 1.00 0.00 C ATOM 225 O PHE A 14 95.576 5.579 -2.728 1.00 0.00 O ATOM 226 CB PHE A 14 93.312 3.073 -2.687 1.00 0.00 C ATOM 227 CG PHE A 14 93.708 2.971 -4.132 1.00 0.00 C ATOM 228 CD1 PHE A 14 93.625 4.077 -4.965 1.00 0.00 C ATOM 229 CD2 PHE A 14 94.157 1.772 -4.660 1.00 0.00 C ATOM 230 CE1 PHE A 14 93.985 3.987 -6.296 1.00 0.00 C ATOM 231 CE2 PHE A 14 94.518 1.676 -5.990 1.00 0.00 C ATOM 232 CZ PHE A 14 94.432 2.785 -6.809 1.00 0.00 C ATOM 0 H PHE A 14 93.098 3.071 -0.262 1.00 0.00 H new ATOM 0 HA PHE A 14 95.335 3.253 -1.895 1.00 0.00 H new ATOM 0 HB2 PHE A 14 93.109 2.072 -2.306 1.00 0.00 H new ATOM 0 HB3 PHE A 14 92.382 3.637 -2.615 1.00 0.00 H new ATOM 0 HD1 PHE A 14 93.275 5.019 -4.569 1.00 0.00 H new ATOM 0 HD2 PHE A 14 94.226 0.902 -4.024 1.00 0.00 H new ATOM 0 HE1 PHE A 14 93.917 4.855 -6.934 1.00 0.00 H new ATOM 0 HE2 PHE A 14 94.867 0.735 -6.389 1.00 0.00 H new ATOM 0 HZ PHE A 14 94.714 2.712 -7.849 1.00 0.00 H new ATOM 242 N TRP A 15 93.467 5.964 -2.090 1.00 0.00 N ATOM 243 CA TRP A 15 93.498 7.360 -2.513 1.00 0.00 C ATOM 244 C TRP A 15 94.567 8.166 -1.779 1.00 0.00 C ATOM 245 O TRP A 15 95.279 8.957 -2.399 1.00 0.00 O ATOM 246 CB TRP A 15 92.130 8.009 -2.337 1.00 0.00 C ATOM 247 CG TRP A 15 91.489 8.371 -3.642 1.00 0.00 C ATOM 248 CD1 TRP A 15 91.430 7.598 -4.765 1.00 0.00 C ATOM 249 CD2 TRP A 15 90.829 9.600 -3.964 1.00 0.00 C ATOM 250 NE1 TRP A 15 90.768 8.268 -5.765 1.00 0.00 N ATOM 251 CE2 TRP A 15 90.389 9.500 -5.298 1.00 0.00 C ATOM 252 CE3 TRP A 15 90.563 10.775 -3.254 1.00 0.00 C ATOM 253 CZ2 TRP A 15 89.700 10.530 -5.934 1.00 0.00 C ATOM 254 CZ3 TRP A 15 89.880 11.796 -3.887 1.00 0.00 C ATOM 255 CH2 TRP A 15 89.455 11.667 -5.215 1.00 0.00 C ATOM 0 H TRP A 15 92.582 5.661 -1.685 1.00 0.00 H new ATOM 0 HA TRP A 15 93.759 7.364 -3.571 1.00 0.00 H new ATOM 0 HB2 TRP A 15 91.476 7.327 -1.793 1.00 0.00 H new ATOM 0 HB3 TRP A 15 92.234 8.906 -1.727 1.00 0.00 H new ATOM 0 HD1 TRP A 15 91.843 6.604 -4.855 1.00 0.00 H new ATOM 0 HE1 TRP A 15 90.588 7.908 -6.702 1.00 0.00 H new ATOM 0 HE3 TRP A 15 90.886 10.883 -2.229 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 89.371 10.434 -6.958 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 89.671 12.708 -3.349 1.00 0.00 H new ATOM 0 HH2 TRP A 15 88.922 12.483 -5.681 1.00 0.00 H new ATOM 266 N GLU A 16 94.694 7.967 -0.469 1.00 0.00 N ATOM 267 CA GLU A 16 95.711 8.707 0.267 1.00 0.00 C ATOM 268 C GLU A 16 97.086 8.237 -0.202 1.00 0.00 C ATOM 269 O GLU A 16 97.924 9.042 -0.599 1.00 0.00 O ATOM 270 CB GLU A 16 95.533 8.544 1.787 1.00 0.00 C ATOM 271 CG GLU A 16 96.169 7.296 2.378 1.00 0.00 C ATOM 272 CD GLU A 16 96.061 7.259 3.889 1.00 0.00 C ATOM 273 OE1 GLU A 16 94.922 7.232 4.402 1.00 0.00 O ATOM 274 OE2 GLU A 16 97.114 7.261 4.559 1.00 0.00 O ATOM 0 H GLU A 16 94.128 7.325 0.086 1.00 0.00 H new ATOM 0 HA GLU A 16 95.610 9.773 0.064 1.00 0.00 H new ATOM 0 HB2 GLU A 16 95.955 9.418 2.283 1.00 0.00 H new ATOM 0 HB3 GLU A 16 94.467 8.532 2.014 1.00 0.00 H new ATOM 0 HG2 GLU A 16 95.688 6.412 1.959 1.00 0.00 H new ATOM 0 HG3 GLU A 16 97.219 7.254 2.089 1.00 0.00 H new ATOM 281 N ILE A 17 97.304 6.926 -0.159 1.00 0.00 N ATOM 282 CA ILE A 17 98.573 6.351 -0.589 1.00 0.00 C ATOM 283 C ILE A 17 98.941 6.854 -1.985 1.00 0.00 C ATOM 284 O ILE A 17 100.071 7.266 -2.228 1.00 0.00 O ATOM 285 CB ILE A 17 98.525 4.807 -0.591 1.00 0.00 C ATOM 286 CG1 ILE A 17 98.342 4.282 0.834 1.00 0.00 C ATOM 287 CG2 ILE A 17 99.791 4.225 -1.211 1.00 0.00 C ATOM 288 CD1 ILE A 17 97.788 2.875 0.893 1.00 0.00 C ATOM 0 H ILE A 17 96.620 6.244 0.168 1.00 0.00 H new ATOM 0 HA ILE A 17 99.334 6.669 0.124 1.00 0.00 H new ATOM 0 HB ILE A 17 97.674 4.492 -1.195 1.00 0.00 H new ATOM 0 HG12 ILE A 17 99.303 4.307 1.348 1.00 0.00 H new ATOM 0 HG13 ILE A 17 97.673 4.950 1.376 1.00 0.00 H new ATOM 0 HG21 ILE A 17 99.734 3.137 -1.201 1.00 0.00 H new ATOM 0 HG22 ILE A 17 99.886 4.574 -2.239 1.00 0.00 H new ATOM 0 HG23 ILE A 17 100.659 4.548 -0.636 1.00 0.00 H new ATOM 0 HD11 ILE A 17 97.685 2.568 1.934 1.00 0.00 H new ATOM 0 HD12 ILE A 17 96.812 2.848 0.408 1.00 0.00 H new ATOM 0 HD13 ILE A 17 98.468 2.195 0.380 1.00 0.00 H new ATOM 300 N LEU A 18 97.974 6.804 -2.895 1.00 0.00 N ATOM 301 CA LEU A 18 98.172 7.238 -4.277 1.00 0.00 C ATOM 302 C LEU A 18 98.472 8.732 -4.371 1.00 0.00 C ATOM 303 O LEU A 18 99.322 9.156 -5.154 1.00 0.00 O ATOM 304 CB LEU A 18 96.919 6.923 -5.101 1.00 0.00 C ATOM 305 CG LEU A 18 96.906 5.552 -5.782 1.00 0.00 C ATOM 306 CD1 LEU A 18 98.049 5.436 -6.776 1.00 0.00 C ATOM 307 CD2 LEU A 18 96.982 4.440 -4.749 1.00 0.00 C ATOM 0 H LEU A 18 97.033 6.463 -2.698 1.00 0.00 H new ATOM 0 HA LEU A 18 99.032 6.697 -4.670 1.00 0.00 H new ATOM 0 HB2 LEU A 18 96.049 6.993 -4.448 1.00 0.00 H new ATOM 0 HB3 LEU A 18 96.806 7.691 -5.867 1.00 0.00 H new ATOM 0 HG LEU A 18 95.967 5.451 -6.326 1.00 0.00 H new ATOM 0 HD11 LEU A 18 98.022 4.454 -7.249 1.00 0.00 H new ATOM 0 HD12 LEU A 18 97.948 6.209 -7.538 1.00 0.00 H new ATOM 0 HD13 LEU A 18 98.998 5.562 -6.255 1.00 0.00 H new ATOM 0 HD21 LEU A 18 96.971 3.474 -5.253 1.00 0.00 H new ATOM 0 HD22 LEU A 18 97.903 4.539 -4.174 1.00 0.00 H new ATOM 0 HD23 LEU A 18 96.126 4.508 -4.077 1.00 0.00 H new ATOM 319 N HIS A 19 97.760 9.523 -3.584 1.00 0.00 N ATOM 320 CA HIS A 19 97.936 10.969 -3.590 1.00 0.00 C ATOM 321 C HIS A 19 99.302 11.356 -3.018 1.00 0.00 C ATOM 322 O HIS A 19 100.014 12.177 -3.596 1.00 0.00 O ATOM 323 CB HIS A 19 96.780 11.614 -2.803 1.00 0.00 C ATOM 324 CG HIS A 19 97.130 12.851 -2.030 1.00 0.00 C ATOM 325 ND1 HIS A 19 97.268 12.862 -0.657 1.00 0.00 N ATOM 326 CD2 HIS A 19 97.334 14.126 -2.437 1.00 0.00 C ATOM 327 CE1 HIS A 19 97.538 14.090 -0.252 1.00 0.00 C ATOM 328 NE2 HIS A 19 97.584 14.876 -1.313 1.00 0.00 N ATOM 0 H HIS A 19 97.052 9.188 -2.930 1.00 0.00 H new ATOM 0 HA HIS A 19 97.912 11.339 -4.615 1.00 0.00 H new ATOM 0 HB2 HIS A 19 95.981 11.859 -3.503 1.00 0.00 H new ATOM 0 HB3 HIS A 19 96.381 10.875 -2.109 1.00 0.00 H new ATOM 0 HD1 HIS A 19 97.176 12.048 -0.049 1.00 0.00 H new ATOM 0 HD2 HIS A 19 97.306 14.486 -3.455 1.00 0.00 H new ATOM 0 HE1 HIS A 19 97.694 14.399 0.771 1.00 0.00 H new ATOM 337 N LEU A 20 99.638 10.765 -1.873 1.00 0.00 N ATOM 338 CA LEU A 20 100.895 11.016 -1.154 1.00 0.00 C ATOM 339 C LEU A 20 101.866 11.976 -1.857 1.00 0.00 C ATOM 340 O LEU A 20 102.942 11.595 -2.357 1.00 0.00 O ATOM 341 CB LEU A 20 101.591 9.699 -0.813 1.00 0.00 C ATOM 342 CG LEU A 20 100.847 8.816 0.198 1.00 0.00 C ATOM 343 CD1 LEU A 20 101.774 7.754 0.767 1.00 0.00 C ATOM 344 CD2 LEU A 20 100.250 9.652 1.322 1.00 0.00 C ATOM 0 H LEU A 20 99.037 10.086 -1.407 1.00 0.00 H new ATOM 0 HA LEU A 20 100.601 11.531 -0.239 1.00 0.00 H new ATOM 0 HB2 LEU A 20 101.733 9.132 -1.733 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.583 9.921 -0.419 1.00 0.00 H new ATOM 0 HG LEU A 20 100.031 8.321 -0.329 1.00 0.00 H new ATOM 0 HD11 LEU A 20 101.227 7.139 1.482 1.00 0.00 H new ATOM 0 HD12 LEU A 20 102.147 7.126 -0.042 1.00 0.00 H new ATOM 0 HD13 LEU A 20 102.613 8.235 1.270 1.00 0.00 H new ATOM 0 HD21 LEU A 20 99.729 9.000 2.023 1.00 0.00 H new ATOM 0 HD22 LEU A 20 101.047 10.183 1.843 1.00 0.00 H new ATOM 0 HD23 LEU A 20 99.546 10.373 0.905 1.00 0.00 H new ATOM 356 N PRO A 21 101.541 13.266 -1.855 1.00 0.00 N ATOM 357 CA PRO A 21 102.422 14.252 -2.435 1.00 0.00 C ATOM 358 C PRO A 21 103.746 14.221 -1.698 1.00 0.00 C ATOM 359 O PRO A 21 103.857 14.782 -0.609 1.00 0.00 O ATOM 360 CB PRO A 21 101.701 15.587 -2.212 1.00 0.00 C ATOM 361 CG PRO A 21 100.291 15.222 -1.891 1.00 0.00 C ATOM 362 CD PRO A 21 100.349 13.867 -1.246 1.00 0.00 C ATOM 0 HA PRO A 21 102.633 14.081 -3.491 1.00 0.00 H new ATOM 0 HB2 PRO A 21 102.157 16.149 -1.397 1.00 0.00 H new ATOM 0 HB3 PRO A 21 101.752 16.215 -3.101 1.00 0.00 H new ATOM 0 HG2 PRO A 21 99.842 15.954 -1.220 1.00 0.00 H new ATOM 0 HG3 PRO A 21 99.679 15.199 -2.793 1.00 0.00 H new ATOM 0 HD2 PRO A 21 100.441 13.939 -0.162 1.00 0.00 H new ATOM 0 HD3 PRO A 21 99.452 13.283 -1.451 1.00 0.00 H new ATOM 370 N ASN A 22 104.750 13.597 -2.321 1.00 0.00 N ATOM 371 CA ASN A 22 106.114 13.528 -1.751 1.00 0.00 C ATOM 372 C ASN A 22 106.556 12.106 -1.472 1.00 0.00 C ATOM 373 O ASN A 22 107.752 11.809 -1.488 1.00 0.00 O ATOM 374 CB ASN A 22 106.239 14.339 -0.458 1.00 0.00 C ATOM 375 CG ASN A 22 107.677 14.617 -0.088 1.00 0.00 C ATOM 376 OD1 ASN A 22 108.520 13.720 -0.098 1.00 0.00 O ATOM 377 ND2 ASN A 22 107.963 15.869 0.245 1.00 0.00 N ATOM 0 H ASN A 22 104.651 13.129 -3.222 1.00 0.00 H new ATOM 0 HA ASN A 22 106.764 13.958 -2.513 1.00 0.00 H new ATOM 0 HB2 ASN A 22 105.707 15.284 -0.572 1.00 0.00 H new ATOM 0 HB3 ASN A 22 105.756 13.797 0.355 1.00 0.00 H new ATOM 0 HD21 ASN A 22 108.916 16.122 0.507 1.00 0.00 H new ATOM 0 HD22 ASN A 22 107.230 16.579 0.239 1.00 0.00 H new ATOM 384 N LEU A 23 105.603 11.220 -1.249 1.00 0.00 N ATOM 385 CA LEU A 23 105.957 9.834 -1.012 1.00 0.00 C ATOM 386 C LEU A 23 106.505 9.275 -2.299 1.00 0.00 C ATOM 387 O LEU A 23 105.959 9.546 -3.369 1.00 0.00 O ATOM 388 CB LEU A 23 104.780 8.986 -0.530 1.00 0.00 C ATOM 389 CG LEU A 23 105.158 7.541 -0.163 1.00 0.00 C ATOM 390 CD1 LEU A 23 104.984 7.289 1.327 1.00 0.00 C ATOM 391 CD2 LEU A 23 104.335 6.546 -0.965 1.00 0.00 C ATOM 0 H LEU A 23 104.604 11.427 -1.227 1.00 0.00 H new ATOM 0 HA LEU A 23 106.697 9.800 -0.213 1.00 0.00 H new ATOM 0 HB2 LEU A 23 104.332 9.466 0.340 1.00 0.00 H new ATOM 0 HB3 LEU A 23 104.018 8.965 -1.309 1.00 0.00 H new ATOM 0 HG LEU A 23 106.210 7.402 -0.412 1.00 0.00 H new ATOM 0 HD11 LEU A 23 105.259 6.259 1.556 1.00 0.00 H new ATOM 0 HD12 LEU A 23 105.625 7.969 1.888 1.00 0.00 H new ATOM 0 HD13 LEU A 23 103.944 7.458 1.605 1.00 0.00 H new ATOM 0 HD21 LEU A 23 104.620 5.531 -0.688 1.00 0.00 H new ATOM 0 HD22 LEU A 23 103.276 6.696 -0.754 1.00 0.00 H new ATOM 0 HD23 LEU A 23 104.518 6.697 -2.029 1.00 0.00 H new ATOM 403 N ASN A 24 107.559 8.476 -2.221 1.00 0.00 N ATOM 404 CA ASN A 24 108.104 7.889 -3.434 1.00 0.00 C ATOM 405 C ASN A 24 106.969 7.188 -4.159 1.00 0.00 C ATOM 406 O ASN A 24 106.404 6.233 -3.631 1.00 0.00 O ATOM 407 CB ASN A 24 109.224 6.899 -3.102 1.00 0.00 C ATOM 408 CG ASN A 24 110.585 7.389 -3.557 1.00 0.00 C ATOM 409 OD1 ASN A 24 111.370 7.904 -2.761 1.00 0.00 O ATOM 410 ND2 ASN A 24 110.872 7.231 -4.845 1.00 0.00 N ATOM 0 H ASN A 24 108.041 8.225 -1.358 1.00 0.00 H new ATOM 0 HA ASN A 24 108.535 8.665 -4.066 1.00 0.00 H new ATOM 0 HB2 ASN A 24 109.245 6.726 -2.026 1.00 0.00 H new ATOM 0 HB3 ASN A 24 109.010 5.941 -3.575 1.00 0.00 H new ATOM 0 HD21 ASN A 24 111.773 7.542 -5.209 1.00 0.00 H new ATOM 0 HD22 ASN A 24 110.191 6.799 -5.470 1.00 0.00 H new ATOM 417 N GLU A 25 106.595 7.665 -5.344 1.00 0.00 N ATOM 418 CA GLU A 25 105.492 7.063 -6.072 1.00 0.00 C ATOM 419 C GLU A 25 105.723 5.568 -6.266 1.00 0.00 C ATOM 420 O GLU A 25 104.783 4.777 -6.223 1.00 0.00 O ATOM 421 CB GLU A 25 105.293 7.793 -7.398 1.00 0.00 C ATOM 422 CG GLU A 25 106.410 7.560 -8.403 1.00 0.00 C ATOM 423 CD GLU A 25 107.595 8.478 -8.178 1.00 0.00 C ATOM 424 OE1 GLU A 25 107.417 9.711 -8.268 1.00 0.00 O ATOM 425 OE2 GLU A 25 108.702 7.963 -7.913 1.00 0.00 O ATOM 0 H GLU A 25 107.036 8.457 -5.812 1.00 0.00 H new ATOM 0 HA GLU A 25 104.575 7.166 -5.491 1.00 0.00 H new ATOM 0 HB2 GLU A 25 104.348 7.474 -7.839 1.00 0.00 H new ATOM 0 HB3 GLU A 25 105.209 8.862 -7.204 1.00 0.00 H new ATOM 0 HG2 GLU A 25 106.741 6.523 -8.340 1.00 0.00 H new ATOM 0 HG3 GLU A 25 106.024 7.711 -9.411 1.00 0.00 H new ATOM 432 N GLU A 26 106.983 5.178 -6.411 1.00 0.00 N ATOM 433 CA GLU A 26 107.329 3.765 -6.528 1.00 0.00 C ATOM 434 C GLU A 26 106.918 3.066 -5.231 1.00 0.00 C ATOM 435 O GLU A 26 106.531 1.893 -5.217 1.00 0.00 O ATOM 436 CB GLU A 26 108.829 3.589 -6.773 1.00 0.00 C ATOM 437 CG GLU A 26 109.188 2.269 -7.435 1.00 0.00 C ATOM 438 CD GLU A 26 109.376 2.400 -8.934 1.00 0.00 C ATOM 439 OE1 GLU A 26 110.297 3.131 -9.354 1.00 0.00 O ATOM 440 OE2 GLU A 26 108.602 1.771 -9.687 1.00 0.00 O ATOM 0 H GLU A 26 107.779 5.815 -6.450 1.00 0.00 H new ATOM 0 HA GLU A 26 106.804 3.327 -7.377 1.00 0.00 H new ATOM 0 HB2 GLU A 26 109.185 4.408 -7.398 1.00 0.00 H new ATOM 0 HB3 GLU A 26 109.355 3.663 -5.821 1.00 0.00 H new ATOM 0 HG2 GLU A 26 110.104 1.881 -6.990 1.00 0.00 H new ATOM 0 HG3 GLU A 26 108.403 1.540 -7.233 1.00 0.00 H new ATOM 447 N GLN A 27 106.933 3.856 -4.158 1.00 0.00 N ATOM 448 CA GLN A 27 106.503 3.405 -2.848 1.00 0.00 C ATOM 449 C GLN A 27 104.981 3.332 -2.839 1.00 0.00 C ATOM 450 O GLN A 27 104.389 2.402 -2.291 1.00 0.00 O ATOM 451 CB GLN A 27 107.003 4.352 -1.754 1.00 0.00 C ATOM 452 CG GLN A 27 107.727 3.644 -0.619 1.00 0.00 C ATOM 453 CD GLN A 27 109.231 3.824 -0.684 1.00 0.00 C ATOM 454 OE1 GLN A 27 109.888 4.033 0.336 1.00 0.00 O ATOM 455 NE2 GLN A 27 109.786 3.744 -1.889 1.00 0.00 N ATOM 0 H GLN A 27 107.245 4.827 -4.179 1.00 0.00 H new ATOM 0 HA GLN A 27 106.923 2.420 -2.644 1.00 0.00 H new ATOM 0 HB2 GLN A 27 107.674 5.086 -2.200 1.00 0.00 H new ATOM 0 HB3 GLN A 27 106.155 4.902 -1.346 1.00 0.00 H new ATOM 0 HG2 GLN A 27 107.360 4.025 0.334 1.00 0.00 H new ATOM 0 HG3 GLN A 27 107.491 2.580 -0.650 1.00 0.00 H new ATOM 0 HE21 GLN A 27 109.204 3.569 -2.708 1.00 0.00 H new ATOM 0 HE22 GLN A 27 110.794 3.857 -1.995 1.00 0.00 H new ATOM 464 N ARG A 28 104.358 4.325 -3.481 1.00 0.00 N ATOM 465 CA ARG A 28 102.905 4.384 -3.585 1.00 0.00 C ATOM 466 C ARG A 28 102.394 3.132 -4.284 1.00 0.00 C ATOM 467 O ARG A 28 101.566 2.401 -3.743 1.00 0.00 O ATOM 468 CB ARG A 28 102.461 5.633 -4.364 1.00 0.00 C ATOM 469 CG ARG A 28 102.539 6.923 -3.561 1.00 0.00 C ATOM 470 CD ARG A 28 101.676 8.027 -4.161 1.00 0.00 C ATOM 471 NE ARG A 28 102.232 8.555 -5.407 1.00 0.00 N ATOM 472 CZ ARG A 28 101.884 8.136 -6.621 1.00 0.00 C ATOM 473 NH1 ARG A 28 101.000 7.158 -6.772 1.00 0.00 N ATOM 474 NH2 ARG A 28 102.427 8.698 -7.692 1.00 0.00 N ATOM 0 H ARG A 28 104.843 5.099 -3.936 1.00 0.00 H new ATOM 0 HA ARG A 28 102.487 4.441 -2.580 1.00 0.00 H new ATOM 0 HB2 ARG A 28 103.082 5.733 -5.254 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.435 5.491 -4.705 1.00 0.00 H new ATOM 0 HG2 ARG A 28 102.220 6.731 -2.536 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.575 7.258 -3.515 1.00 0.00 H new ATOM 0 HD2 ARG A 28 100.674 7.640 -4.349 1.00 0.00 H new ATOM 0 HD3 ARG A 28 101.574 8.838 -3.439 1.00 0.00 H new ATOM 0 HE ARG A 28 102.933 9.293 -5.341 1.00 0.00 H new ATOM 0 HH11 ARG A 28 100.580 6.719 -5.953 1.00 0.00 H new ATOM 0 HH12 ARG A 28 100.741 6.845 -7.707 1.00 0.00 H new ATOM 0 HH21 ARG A 28 103.109 9.449 -7.584 1.00 0.00 H new ATOM 0 HH22 ARG A 28 102.163 8.380 -8.624 1.00 0.00 H new ATOM 488 N ASN A 29 102.909 2.891 -5.489 1.00 0.00 N ATOM 489 CA ASN A 29 102.524 1.726 -6.277 1.00 0.00 C ATOM 490 C ASN A 29 102.731 0.441 -5.483 1.00 0.00 C ATOM 491 O ASN A 29 101.849 -0.417 -5.437 1.00 0.00 O ATOM 492 CB ASN A 29 103.334 1.673 -7.575 1.00 0.00 C ATOM 493 CG ASN A 29 102.606 0.935 -8.682 1.00 0.00 C ATOM 494 OD1 ASN A 29 101.512 1.325 -9.090 1.00 0.00 O ATOM 495 ND2 ASN A 29 103.212 -0.140 -9.173 1.00 0.00 N ATOM 0 H ASN A 29 103.598 3.492 -5.941 1.00 0.00 H new ATOM 0 HA ASN A 29 101.465 1.816 -6.520 1.00 0.00 H new ATOM 0 HB2 ASN A 29 103.555 2.688 -7.904 1.00 0.00 H new ATOM 0 HB3 ASN A 29 104.290 1.185 -7.384 1.00 0.00 H new ATOM 0 HD21 ASN A 29 102.771 -0.678 -9.918 1.00 0.00 H new ATOM 0 HD22 ASN A 29 104.119 -0.427 -8.805 1.00 0.00 H new ATOM 502 N GLY A 30 103.894 0.317 -4.844 1.00 0.00 N ATOM 503 CA GLY A 30 104.169 -0.866 -4.051 1.00 0.00 C ATOM 504 C GLY A 30 103.127 -1.069 -2.969 1.00 0.00 C ATOM 505 O GLY A 30 102.733 -2.199 -2.671 1.00 0.00 O ATOM 0 H GLY A 30 104.643 1.009 -4.862 1.00 0.00 H new ATOM 0 HA2 GLY A 30 104.195 -1.741 -4.700 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.155 -0.778 -3.595 1.00 0.00 H new ATOM 509 N PHE A 31 102.673 0.038 -2.390 1.00 0.00 N ATOM 510 CA PHE A 31 101.662 -0.001 -1.343 1.00 0.00 C ATOM 511 C PHE A 31 100.335 -0.508 -1.900 1.00 0.00 C ATOM 512 O PHE A 31 99.574 -1.183 -1.207 1.00 0.00 O ATOM 513 CB PHE A 31 101.481 1.394 -0.737 1.00 0.00 C ATOM 514 CG PHE A 31 102.328 1.636 0.481 1.00 0.00 C ATOM 515 CD1 PHE A 31 102.211 0.813 1.587 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.241 2.680 0.520 1.00 0.00 C ATOM 517 CE1 PHE A 31 102.985 1.022 2.711 1.00 0.00 C ATOM 518 CE2 PHE A 31 104.019 2.894 1.642 1.00 0.00 C ATOM 519 CZ PHE A 31 103.891 2.064 2.739 1.00 0.00 C ATOM 0 H PHE A 31 102.992 0.976 -2.631 1.00 0.00 H new ATOM 0 HA PHE A 31 101.994 -0.686 -0.563 1.00 0.00 H new ATOM 0 HB2 PHE A 31 101.722 2.143 -1.492 1.00 0.00 H new ATOM 0 HB3 PHE A 31 100.433 1.533 -0.474 1.00 0.00 H new ATOM 0 HD1 PHE A 31 101.505 -0.004 1.571 1.00 0.00 H new ATOM 0 HD2 PHE A 31 103.345 3.332 -0.335 1.00 0.00 H new ATOM 0 HE1 PHE A 31 102.882 0.372 3.567 1.00 0.00 H new ATOM 0 HE2 PHE A 31 104.727 3.710 1.661 1.00 0.00 H new ATOM 0 HZ PHE A 31 104.498 2.230 3.617 1.00 0.00 H new ATOM 529 N ILE A 32 100.068 -0.173 -3.158 1.00 0.00 N ATOM 530 CA ILE A 32 98.831 -0.590 -3.818 1.00 0.00 C ATOM 531 C ILE A 32 98.833 -2.090 -4.087 1.00 0.00 C ATOM 532 O ILE A 32 97.813 -2.756 -3.937 1.00 0.00 O ATOM 533 CB ILE A 32 98.592 0.141 -5.162 1.00 0.00 C ATOM 534 CG1 ILE A 32 99.242 1.526 -5.173 1.00 0.00 C ATOM 535 CG2 ILE A 32 97.100 0.255 -5.434 1.00 0.00 C ATOM 536 CD1 ILE A 32 99.039 2.280 -6.470 1.00 0.00 C ATOM 0 H ILE A 32 100.690 0.386 -3.743 1.00 0.00 H new ATOM 0 HA ILE A 32 98.028 -0.327 -3.130 1.00 0.00 H new ATOM 0 HB ILE A 32 99.058 -0.448 -5.952 1.00 0.00 H new ATOM 0 HG12 ILE A 32 98.835 2.116 -4.352 1.00 0.00 H new ATOM 0 HG13 ILE A 32 100.311 1.418 -4.989 1.00 0.00 H new ATOM 0 HG21 ILE A 32 96.941 0.770 -6.381 1.00 0.00 H new ATOM 0 HG22 ILE A 32 96.662 -0.742 -5.486 1.00 0.00 H new ATOM 0 HG23 ILE A 32 96.626 0.818 -4.630 1.00 0.00 H new ATOM 0 HD11 ILE A 32 99.527 3.253 -6.406 1.00 0.00 H new ATOM 0 HD12 ILE A 32 99.471 1.711 -7.293 1.00 0.00 H new ATOM 0 HD13 ILE A 32 97.973 2.420 -6.647 1.00 0.00 H new ATOM 548 N GLN A 33 99.982 -2.614 -4.491 1.00 0.00 N ATOM 549 CA GLN A 33 100.100 -4.038 -4.790 1.00 0.00 C ATOM 550 C GLN A 33 99.945 -4.884 -3.529 1.00 0.00 C ATOM 551 O GLN A 33 99.152 -5.834 -3.499 1.00 0.00 O ATOM 552 CB GLN A 33 101.447 -4.329 -5.453 1.00 0.00 C ATOM 553 CG GLN A 33 101.663 -3.564 -6.749 1.00 0.00 C ATOM 554 CD GLN A 33 103.099 -3.623 -7.230 1.00 0.00 C ATOM 555 OE1 GLN A 33 103.554 -4.648 -7.738 1.00 0.00 O ATOM 556 NE2 GLN A 33 103.822 -2.520 -7.074 1.00 0.00 N ATOM 0 H GLN A 33 100.842 -2.080 -4.619 1.00 0.00 H new ATOM 0 HA GLN A 33 99.297 -4.304 -5.477 1.00 0.00 H new ATOM 0 HB2 GLN A 33 102.247 -4.080 -4.756 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.520 -5.398 -5.655 1.00 0.00 H new ATOM 0 HG2 GLN A 33 101.009 -3.971 -7.520 1.00 0.00 H new ATOM 0 HG3 GLN A 33 101.375 -2.523 -6.604 1.00 0.00 H new ATOM 0 HE21 GLN A 33 103.405 -1.693 -6.648 1.00 0.00 H new ATOM 0 HE22 GLN A 33 104.795 -2.500 -7.380 1.00 0.00 H new ATOM 565 N SER A 34 100.689 -4.528 -2.483 1.00 0.00 N ATOM 566 CA SER A 34 100.624 -5.254 -1.218 1.00 0.00 C ATOM 567 C SER A 34 99.259 -5.081 -0.568 1.00 0.00 C ATOM 568 O SER A 34 98.708 -6.018 0.008 1.00 0.00 O ATOM 569 CB SER A 34 101.721 -4.767 -0.268 1.00 0.00 C ATOM 570 OG SER A 34 101.919 -5.682 0.796 1.00 0.00 O ATOM 0 H SER A 34 101.341 -3.744 -2.487 1.00 0.00 H new ATOM 0 HA SER A 34 100.779 -6.313 -1.425 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.653 -4.638 -0.819 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.451 -3.790 0.134 1.00 0.00 H new ATOM 0 HG SER A 34 102.626 -5.348 1.387 1.00 0.00 H new ATOM 576 N LEU A 35 98.717 -3.875 -0.670 1.00 0.00 N ATOM 577 CA LEU A 35 97.413 -3.575 -0.100 1.00 0.00 C ATOM 578 C LEU A 35 96.304 -4.209 -0.931 1.00 0.00 C ATOM 579 O LEU A 35 95.364 -4.782 -0.386 1.00 0.00 O ATOM 580 CB LEU A 35 97.202 -2.060 -0.020 1.00 0.00 C ATOM 581 CG LEU A 35 95.797 -1.621 0.403 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.302 -2.470 1.564 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.787 -0.144 0.774 1.00 0.00 C ATOM 0 H LEU A 35 99.162 -3.088 -1.143 1.00 0.00 H new ATOM 0 HA LEU A 35 97.378 -3.992 0.906 1.00 0.00 H new ATOM 0 HB2 LEU A 35 97.923 -1.645 0.685 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.423 -1.626 -0.995 1.00 0.00 H new ATOM 0 HG LEU A 35 95.121 -1.765 -0.440 1.00 0.00 H new ATOM 0 HD11 LEU A 35 94.302 -2.145 1.852 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.270 -3.517 1.262 1.00 0.00 H new ATOM 0 HD13 LEU A 35 95.978 -2.358 2.411 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.780 0.150 1.072 1.00 0.00 H new ATOM 0 HD22 LEU A 35 96.475 0.028 1.602 1.00 0.00 H new ATOM 0 HD23 LEU A 35 96.098 0.449 -0.086 1.00 0.00 H new ATOM 595 N LYS A 36 96.407 -4.094 -2.255 1.00 0.00 N ATOM 596 CA LYS A 36 95.388 -4.651 -3.138 1.00 0.00 C ATOM 597 C LYS A 36 95.189 -6.140 -2.886 1.00 0.00 C ATOM 598 O LYS A 36 94.080 -6.570 -2.568 1.00 0.00 O ATOM 599 CB LYS A 36 95.750 -4.412 -4.606 1.00 0.00 C ATOM 600 CG LYS A 36 94.618 -4.729 -5.569 1.00 0.00 C ATOM 601 CD LYS A 36 93.814 -3.484 -5.911 1.00 0.00 C ATOM 602 CE LYS A 36 93.506 -3.407 -7.398 1.00 0.00 C ATOM 603 NZ LYS A 36 92.283 -4.180 -7.753 1.00 0.00 N ATOM 0 H LYS A 36 97.177 -3.626 -2.733 1.00 0.00 H new ATOM 0 HA LYS A 36 94.451 -4.139 -2.919 1.00 0.00 H new ATOM 0 HB2 LYS A 36 96.045 -3.370 -4.734 1.00 0.00 H new ATOM 0 HB3 LYS A 36 96.616 -5.022 -4.862 1.00 0.00 H new ATOM 0 HG2 LYS A 36 95.026 -5.162 -6.482 1.00 0.00 H new ATOM 0 HG3 LYS A 36 93.961 -5.478 -5.127 1.00 0.00 H new ATOM 0 HD2 LYS A 36 92.882 -3.485 -5.346 1.00 0.00 H new ATOM 0 HD3 LYS A 36 94.370 -2.597 -5.608 1.00 0.00 H new ATOM 0 HE2 LYS A 36 93.373 -2.365 -7.688 1.00 0.00 H new ATOM 0 HE3 LYS A 36 94.355 -3.790 -7.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 92.108 -4.102 -8.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 92.419 -5.180 -7.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 91.468 -3.799 -7.232 1.00 0.00 H new ATOM 617 N ASP A 37 96.246 -6.938 -3.038 1.00 0.00 N ATOM 618 CA ASP A 37 96.126 -8.378 -2.829 1.00 0.00 C ATOM 619 C ASP A 37 95.730 -8.702 -1.390 1.00 0.00 C ATOM 620 O ASP A 37 94.813 -9.489 -1.152 1.00 0.00 O ATOM 621 CB ASP A 37 97.436 -9.087 -3.192 1.00 0.00 C ATOM 622 CG ASP A 37 98.560 -8.783 -2.221 1.00 0.00 C ATOM 623 OD1 ASP A 37 98.718 -7.603 -1.847 1.00 0.00 O ATOM 624 OD2 ASP A 37 99.282 -9.726 -1.835 1.00 0.00 O ATOM 0 H ASP A 37 97.178 -6.618 -3.300 1.00 0.00 H new ATOM 0 HA ASP A 37 95.335 -8.742 -3.485 1.00 0.00 H new ATOM 0 HB2 ASP A 37 97.266 -10.163 -3.217 1.00 0.00 H new ATOM 0 HB3 ASP A 37 97.739 -8.788 -4.196 1.00 0.00 H new ATOM 629 N ASP A 38 96.428 -8.100 -0.435 1.00 0.00 N ATOM 630 CA ASP A 38 96.148 -8.338 0.977 1.00 0.00 C ATOM 631 C ASP A 38 95.302 -7.211 1.574 1.00 0.00 C ATOM 632 O ASP A 38 95.785 -6.094 1.758 1.00 0.00 O ATOM 633 CB ASP A 38 97.454 -8.484 1.757 1.00 0.00 C ATOM 634 CG ASP A 38 97.527 -9.795 2.516 1.00 0.00 C ATOM 635 OD1 ASP A 38 96.730 -9.981 3.460 1.00 0.00 O ATOM 636 OD2 ASP A 38 98.382 -10.636 2.167 1.00 0.00 O ATOM 0 H ASP A 38 97.190 -7.445 -0.611 1.00 0.00 H new ATOM 0 HA ASP A 38 95.579 -9.264 1.055 1.00 0.00 H new ATOM 0 HB2 ASP A 38 98.296 -8.418 1.068 1.00 0.00 H new ATOM 0 HB3 ASP A 38 97.551 -7.655 2.458 1.00 0.00 H new ATOM 641 N PRO A 39 94.022 -7.491 1.886 1.00 0.00 N ATOM 642 CA PRO A 39 93.112 -6.502 2.461 1.00 0.00 C ATOM 643 C PRO A 39 93.241 -6.396 3.977 1.00 0.00 C ATOM 644 O PRO A 39 93.003 -5.332 4.563 1.00 0.00 O ATOM 645 CB PRO A 39 91.743 -7.056 2.082 1.00 0.00 C ATOM 646 CG PRO A 39 91.924 -8.536 2.097 1.00 0.00 C ATOM 647 CD PRO A 39 93.357 -8.797 1.697 1.00 0.00 C ATOM 0 HA PRO A 39 93.310 -5.494 2.095 1.00 0.00 H new ATOM 0 HB2 PRO A 39 90.977 -6.742 2.791 1.00 0.00 H new ATOM 0 HB3 PRO A 39 91.430 -6.704 1.099 1.00 0.00 H new ATOM 0 HG2 PRO A 39 91.718 -8.942 3.087 1.00 0.00 H new ATOM 0 HG3 PRO A 39 91.234 -9.018 1.405 1.00 0.00 H new ATOM 0 HD2 PRO A 39 93.811 -9.570 2.318 1.00 0.00 H new ATOM 0 HD3 PRO A 39 93.428 -9.136 0.663 1.00 0.00 H new ATOM 655 N SER A 40 93.682 -7.485 4.597 1.00 0.00 N ATOM 656 CA SER A 40 93.895 -7.506 6.036 1.00 0.00 C ATOM 657 C SER A 40 95.145 -6.711 6.378 1.00 0.00 C ATOM 658 O SER A 40 95.356 -6.318 7.526 1.00 0.00 O ATOM 659 CB SER A 40 94.031 -8.945 6.539 1.00 0.00 C ATOM 660 OG SER A 40 94.221 -8.981 7.943 1.00 0.00 O ATOM 0 H SER A 40 93.898 -8.363 4.125 1.00 0.00 H new ATOM 0 HA SER A 40 93.034 -7.052 6.526 1.00 0.00 H new ATOM 0 HB2 SER A 40 93.138 -9.511 6.276 1.00 0.00 H new ATOM 0 HB3 SER A 40 94.873 -9.429 6.043 1.00 0.00 H new ATOM 0 HG SER A 40 94.303 -9.912 8.238 1.00 0.00 H new ATOM 666 N GLN A 41 95.967 -6.472 5.362 1.00 0.00 N ATOM 667 CA GLN A 41 97.194 -5.721 5.529 1.00 0.00 C ATOM 668 C GLN A 41 96.945 -4.223 5.381 1.00 0.00 C ATOM 669 O GLN A 41 97.844 -3.422 5.623 1.00 0.00 O ATOM 670 CB GLN A 41 98.234 -6.174 4.506 1.00 0.00 C ATOM 671 CG GLN A 41 98.714 -7.600 4.718 1.00 0.00 C ATOM 672 CD GLN A 41 99.979 -7.912 3.943 1.00 0.00 C ATOM 673 OE1 GLN A 41 100.004 -8.817 3.109 1.00 0.00 O ATOM 674 NE2 GLN A 41 101.040 -7.161 4.216 1.00 0.00 N ATOM 0 H GLN A 41 95.799 -6.793 4.409 1.00 0.00 H new ATOM 0 HA GLN A 41 97.570 -5.911 6.534 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.810 -6.087 3.506 1.00 0.00 H new ATOM 0 HB3 GLN A 41 99.090 -5.501 4.548 1.00 0.00 H new ATOM 0 HG2 GLN A 41 98.894 -7.765 5.780 1.00 0.00 H new ATOM 0 HG3 GLN A 41 97.928 -8.292 4.417 1.00 0.00 H new ATOM 0 HE21 GLN A 41 100.975 -6.421 4.915 1.00 0.00 H new ATOM 0 HE22 GLN A 41 101.920 -7.324 3.727 1.00 0.00 H new ATOM 683 N SER A 42 95.727 -3.838 4.979 1.00 0.00 N ATOM 684 CA SER A 42 95.407 -2.420 4.809 1.00 0.00 C ATOM 685 C SER A 42 95.927 -1.586 5.979 1.00 0.00 C ATOM 686 O SER A 42 96.245 -0.411 5.817 1.00 0.00 O ATOM 687 CB SER A 42 93.900 -2.222 4.664 1.00 0.00 C ATOM 688 OG SER A 42 93.606 -1.027 3.962 1.00 0.00 O ATOM 0 H SER A 42 94.961 -4.478 4.769 1.00 0.00 H new ATOM 0 HA SER A 42 95.902 -2.081 3.899 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.468 -3.072 4.137 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.438 -2.190 5.651 1.00 0.00 H new ATOM 0 HG SER A 42 92.635 -0.925 3.882 1.00 0.00 H new ATOM 694 N ALA A 43 96.017 -2.199 7.153 1.00 0.00 N ATOM 695 CA ALA A 43 96.504 -1.504 8.339 1.00 0.00 C ATOM 696 C ALA A 43 98.026 -1.373 8.318 1.00 0.00 C ATOM 697 O ALA A 43 98.572 -0.317 8.637 1.00 0.00 O ATOM 698 CB ALA A 43 96.054 -2.231 9.597 1.00 0.00 C ATOM 0 H ALA A 43 95.760 -3.174 7.310 1.00 0.00 H new ATOM 0 HA ALA A 43 96.080 -0.500 8.339 1.00 0.00 H new ATOM 0 HB1 ALA A 43 96.424 -1.702 10.475 1.00 0.00 H new ATOM 0 HB2 ALA A 43 94.965 -2.266 9.627 1.00 0.00 H new ATOM 0 HB3 ALA A 43 96.450 -3.247 9.592 1.00 0.00 H new ATOM 704 N ASN A 44 98.702 -2.455 7.943 1.00 0.00 N ATOM 705 CA ASN A 44 100.161 -2.470 7.882 1.00 0.00 C ATOM 706 C ASN A 44 100.680 -1.565 6.767 1.00 0.00 C ATOM 707 O ASN A 44 101.685 -0.873 6.936 1.00 0.00 O ATOM 708 CB ASN A 44 100.664 -3.900 7.668 1.00 0.00 C ATOM 709 CG ASN A 44 101.365 -4.457 8.892 1.00 0.00 C ATOM 710 OD1 ASN A 44 100.728 -4.764 9.900 1.00 0.00 O ATOM 711 ND2 ASN A 44 102.683 -4.592 8.809 1.00 0.00 N ATOM 0 H ASN A 44 98.262 -3.335 7.676 1.00 0.00 H new ATOM 0 HA ASN A 44 100.540 -2.091 8.831 1.00 0.00 H new ATOM 0 HB2 ASN A 44 99.822 -4.543 7.411 1.00 0.00 H new ATOM 0 HB3 ASN A 44 101.350 -3.918 6.821 1.00 0.00 H new ATOM 0 HD21 ASN A 44 103.209 -4.963 9.601 1.00 0.00 H new ATOM 0 HD22 ASN A 44 103.170 -4.325 7.954 1.00 0.00 H new ATOM 718 N LEU A 45 99.994 -1.573 5.629 1.00 0.00 N ATOM 719 CA LEU A 45 100.394 -0.750 4.493 1.00 0.00 C ATOM 720 C LEU A 45 99.998 0.708 4.711 1.00 0.00 C ATOM 721 O LEU A 45 100.784 1.620 4.456 1.00 0.00 O ATOM 722 CB LEU A 45 99.764 -1.281 3.202 1.00 0.00 C ATOM 723 CG LEU A 45 100.398 -2.560 2.645 1.00 0.00 C ATOM 724 CD1 LEU A 45 101.801 -2.287 2.126 1.00 0.00 C ATOM 725 CD2 LEU A 45 100.427 -3.645 3.708 1.00 0.00 C ATOM 0 H LEU A 45 99.160 -2.139 5.469 1.00 0.00 H new ATOM 0 HA LEU A 45 101.479 -0.801 4.403 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.706 -1.468 3.383 1.00 0.00 H new ATOM 0 HB3 LEU A 45 99.824 -0.503 2.441 1.00 0.00 H new ATOM 0 HG LEU A 45 99.788 -2.907 1.811 1.00 0.00 H new ATOM 0 HD11 LEU A 45 102.231 -3.210 1.736 1.00 0.00 H new ATOM 0 HD12 LEU A 45 101.756 -1.543 1.331 1.00 0.00 H new ATOM 0 HD13 LEU A 45 102.423 -1.913 2.939 1.00 0.00 H new ATOM 0 HD21 LEU A 45 100.880 -4.546 3.296 1.00 0.00 H new ATOM 0 HD22 LEU A 45 101.012 -3.303 4.562 1.00 0.00 H new ATOM 0 HD23 LEU A 45 99.409 -3.866 4.031 1.00 0.00 H new ATOM 737 N LEU A 46 98.773 0.919 5.185 1.00 0.00 N ATOM 738 CA LEU A 46 98.271 2.265 5.438 1.00 0.00 C ATOM 739 C LEU A 46 99.175 3.012 6.415 1.00 0.00 C ATOM 740 O LEU A 46 99.687 4.086 6.103 1.00 0.00 O ATOM 741 CB LEU A 46 96.840 2.202 5.985 1.00 0.00 C ATOM 742 CG LEU A 46 96.181 3.553 6.277 1.00 0.00 C ATOM 743 CD1 LEU A 46 96.717 4.148 7.570 1.00 0.00 C ATOM 744 CD2 LEU A 46 96.391 4.513 5.116 1.00 0.00 C ATOM 0 H LEU A 46 98.110 0.175 5.401 1.00 0.00 H new ATOM 0 HA LEU A 46 98.267 2.809 4.494 1.00 0.00 H new ATOM 0 HB2 LEU A 46 96.220 1.663 5.268 1.00 0.00 H new ATOM 0 HB3 LEU A 46 96.847 1.616 6.904 1.00 0.00 H new ATOM 0 HG LEU A 46 95.110 3.390 6.398 1.00 0.00 H new ATOM 0 HD11 LEU A 46 96.234 5.107 7.757 1.00 0.00 H new ATOM 0 HD12 LEU A 46 96.508 3.470 8.397 1.00 0.00 H new ATOM 0 HD13 LEU A 46 97.794 4.294 7.484 1.00 0.00 H new ATOM 0 HD21 LEU A 46 95.915 5.467 5.342 1.00 0.00 H new ATOM 0 HD22 LEU A 46 97.459 4.667 4.960 1.00 0.00 H new ATOM 0 HD23 LEU A 46 95.950 4.093 4.212 1.00 0.00 H new ATOM 756 N ALA A 47 99.367 2.438 7.598 1.00 0.00 N ATOM 757 CA ALA A 47 100.209 3.056 8.616 1.00 0.00 C ATOM 758 C ALA A 47 101.620 3.303 8.091 1.00 0.00 C ATOM 759 O ALA A 47 102.164 4.397 8.237 1.00 0.00 O ATOM 760 CB ALA A 47 100.252 2.184 9.862 1.00 0.00 C ATOM 0 H ALA A 47 98.952 1.548 7.875 1.00 0.00 H new ATOM 0 HA ALA A 47 99.774 4.022 8.874 1.00 0.00 H new ATOM 0 HB1 ALA A 47 100.884 2.656 10.615 1.00 0.00 H new ATOM 0 HB2 ALA A 47 99.243 2.065 10.258 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.660 1.206 9.608 1.00 0.00 H new ATOM 766 N GLU A 48 102.207 2.278 7.482 1.00 0.00 N ATOM 767 CA GLU A 48 103.555 2.383 6.937 1.00 0.00 C ATOM 768 C GLU A 48 103.642 3.501 5.901 1.00 0.00 C ATOM 769 O GLU A 48 104.627 4.237 5.848 1.00 0.00 O ATOM 770 CB GLU A 48 103.973 1.055 6.306 1.00 0.00 C ATOM 771 CG GLU A 48 104.387 0.002 7.320 1.00 0.00 C ATOM 772 CD GLU A 48 105.889 -0.057 7.515 1.00 0.00 C ATOM 773 OE1 GLU A 48 106.421 0.774 8.282 1.00 0.00 O ATOM 774 OE2 GLU A 48 106.534 -0.932 6.900 1.00 0.00 O ATOM 0 H GLU A 48 101.770 1.365 7.354 1.00 0.00 H new ATOM 0 HA GLU A 48 104.233 2.621 7.756 1.00 0.00 H new ATOM 0 HB2 GLU A 48 103.145 0.669 5.711 1.00 0.00 H new ATOM 0 HB3 GLU A 48 104.802 1.233 5.621 1.00 0.00 H new ATOM 0 HG2 GLU A 48 103.908 0.214 8.276 1.00 0.00 H new ATOM 0 HG3 GLU A 48 104.028 -0.974 6.993 1.00 0.00 H new ATOM 781 N ALA A 49 102.605 3.619 5.078 1.00 0.00 N ATOM 782 CA ALA A 49 102.563 4.643 4.041 1.00 0.00 C ATOM 783 C ALA A 49 102.352 6.030 4.640 1.00 0.00 C ATOM 784 O ALA A 49 102.982 7.001 4.220 1.00 0.00 O ATOM 785 CB ALA A 49 101.465 4.329 3.036 1.00 0.00 C ATOM 0 H ALA A 49 101.782 3.017 5.109 1.00 0.00 H new ATOM 0 HA ALA A 49 103.525 4.642 3.528 1.00 0.00 H new ATOM 0 HB1 ALA A 49 101.444 5.101 2.267 1.00 0.00 H new ATOM 0 HB2 ALA A 49 101.661 3.362 2.574 1.00 0.00 H new ATOM 0 HB3 ALA A 49 100.502 4.299 3.546 1.00 0.00 H new ATOM 791 N LYS A 50 101.461 6.116 5.622 1.00 0.00 N ATOM 792 CA LYS A 50 101.165 7.385 6.276 1.00 0.00 C ATOM 793 C LYS A 50 102.386 7.915 7.023 1.00 0.00 C ATOM 794 O LYS A 50 102.833 9.036 6.784 1.00 0.00 O ATOM 795 CB LYS A 50 99.989 7.221 7.243 1.00 0.00 C ATOM 796 CG LYS A 50 98.795 8.096 6.901 1.00 0.00 C ATOM 797 CD LYS A 50 98.941 9.492 7.485 1.00 0.00 C ATOM 798 CE LYS A 50 98.056 10.493 6.761 1.00 0.00 C ATOM 799 NZ LYS A 50 96.622 10.335 7.131 1.00 0.00 N ATOM 0 H LYS A 50 100.932 5.322 5.982 1.00 0.00 H new ATOM 0 HA LYS A 50 100.896 8.107 5.505 1.00 0.00 H new ATOM 0 HB2 LYS A 50 99.675 6.177 7.247 1.00 0.00 H new ATOM 0 HB3 LYS A 50 100.324 7.456 8.253 1.00 0.00 H new ATOM 0 HG2 LYS A 50 98.690 8.163 5.818 1.00 0.00 H new ATOM 0 HG3 LYS A 50 97.884 7.635 7.282 1.00 0.00 H new ATOM 0 HD2 LYS A 50 98.681 9.474 8.543 1.00 0.00 H new ATOM 0 HD3 LYS A 50 99.982 9.809 7.417 1.00 0.00 H new ATOM 0 HE2 LYS A 50 98.383 11.505 6.999 1.00 0.00 H new ATOM 0 HE3 LYS A 50 98.169 10.366 5.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 96.051 11.036 6.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 96.302 9.377 6.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 96.509 10.481 8.154 1.00 0.00 H new ATOM 813 N LYS A 51 102.918 7.102 7.929 1.00 0.00 N ATOM 814 CA LYS A 51 104.086 7.488 8.712 1.00 0.00 C ATOM 815 C LYS A 51 105.281 7.768 7.806 1.00 0.00 C ATOM 816 O LYS A 51 105.987 8.763 7.978 1.00 0.00 O ATOM 817 CB LYS A 51 104.438 6.388 9.716 1.00 0.00 C ATOM 818 CG LYS A 51 103.459 6.289 10.877 1.00 0.00 C ATOM 819 CD LYS A 51 102.941 4.869 11.062 1.00 0.00 C ATOM 820 CE LYS A 51 103.329 4.307 12.421 1.00 0.00 C ATOM 821 NZ LYS A 51 102.527 4.909 13.522 1.00 0.00 N ATOM 0 H LYS A 51 102.559 6.171 8.139 1.00 0.00 H new ATOM 0 HA LYS A 51 103.843 8.402 9.254 1.00 0.00 H new ATOM 0 HB2 LYS A 51 104.471 5.430 9.197 1.00 0.00 H new ATOM 0 HB3 LYS A 51 105.438 6.572 10.109 1.00 0.00 H new ATOM 0 HG2 LYS A 51 103.948 6.620 11.793 1.00 0.00 H new ATOM 0 HG3 LYS A 51 102.620 6.962 10.703 1.00 0.00 H new ATOM 0 HD2 LYS A 51 101.856 4.860 10.960 1.00 0.00 H new ATOM 0 HD3 LYS A 51 103.341 4.229 10.275 1.00 0.00 H new ATOM 0 HE2 LYS A 51 103.189 3.226 12.420 1.00 0.00 H new ATOM 0 HE3 LYS A 51 104.388 4.491 12.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 102.822 4.499 14.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 102.679 5.938 13.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 101.518 4.711 13.365 1.00 0.00 H new ATOM 835 N LEU A 52 105.500 6.882 6.839 1.00 0.00 N ATOM 836 CA LEU A 52 106.608 7.029 5.901 1.00 0.00 C ATOM 837 C LEU A 52 106.550 8.381 5.196 1.00 0.00 C ATOM 838 O LEU A 52 107.516 9.142 5.215 1.00 0.00 O ATOM 839 CB LEU A 52 106.581 5.900 4.868 1.00 0.00 C ATOM 840 CG LEU A 52 107.632 6.006 3.762 1.00 0.00 C ATOM 841 CD1 LEU A 52 109.032 5.919 4.347 1.00 0.00 C ATOM 842 CD2 LEU A 52 107.419 4.917 2.721 1.00 0.00 C ATOM 0 H LEU A 52 104.924 6.054 6.684 1.00 0.00 H new ATOM 0 HA LEU A 52 107.539 6.975 6.465 1.00 0.00 H new ATOM 0 HB2 LEU A 52 106.717 4.951 5.387 1.00 0.00 H new ATOM 0 HB3 LEU A 52 105.593 5.873 4.408 1.00 0.00 H new ATOM 0 HG LEU A 52 107.524 6.975 3.274 1.00 0.00 H new ATOM 0 HD11 LEU A 52 109.767 5.996 3.546 1.00 0.00 H new ATOM 0 HD12 LEU A 52 109.181 6.733 5.056 1.00 0.00 H new ATOM 0 HD13 LEU A 52 109.153 4.965 4.860 1.00 0.00 H new ATOM 0 HD21 LEU A 52 108.175 5.006 1.941 1.00 0.00 H new ATOM 0 HD22 LEU A 52 107.501 3.939 3.195 1.00 0.00 H new ATOM 0 HD23 LEU A 52 106.428 5.024 2.280 1.00 0.00 H new ATOM 854 N ASN A 53 105.414 8.663 4.563 1.00 0.00 N ATOM 855 CA ASN A 53 105.232 9.914 3.830 1.00 0.00 C ATOM 856 C ASN A 53 105.636 11.117 4.673 1.00 0.00 C ATOM 857 O ASN A 53 106.458 11.924 4.249 1.00 0.00 O ATOM 858 CB ASN A 53 103.774 10.062 3.389 1.00 0.00 C ATOM 859 CG ASN A 53 103.578 11.218 2.428 1.00 0.00 C ATOM 860 OD1 ASN A 53 104.447 11.510 1.606 1.00 0.00 O ATOM 861 ND2 ASN A 53 102.434 11.885 2.526 1.00 0.00 N ATOM 0 H ASN A 53 104.605 8.042 4.543 1.00 0.00 H new ATOM 0 HA ASN A 53 105.877 9.879 2.952 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.445 9.138 2.914 1.00 0.00 H new ATOM 0 HB3 ASN A 53 103.145 10.211 4.266 1.00 0.00 H new ATOM 0 HD21 ASN A 53 102.248 12.673 1.906 1.00 0.00 H new ATOM 0 HD22 ASN A 53 101.741 11.609 3.222 1.00 0.00 H new ATOM 868 N ASP A 54 105.082 11.233 5.874 1.00 0.00 N ATOM 869 CA ASP A 54 105.417 12.348 6.753 1.00 0.00 C ATOM 870 C ASP A 54 106.927 12.458 6.954 1.00 0.00 C ATOM 871 O ASP A 54 107.502 13.539 6.831 1.00 0.00 O ATOM 872 CB ASP A 54 104.721 12.178 8.105 1.00 0.00 C ATOM 873 CG ASP A 54 103.243 11.870 7.960 1.00 0.00 C ATOM 874 OD1 ASP A 54 102.564 12.572 7.181 1.00 0.00 O ATOM 875 OD2 ASP A 54 102.764 10.927 8.624 1.00 0.00 O ATOM 0 H ASP A 54 104.405 10.575 6.260 1.00 0.00 H new ATOM 0 HA ASP A 54 105.069 13.267 6.281 1.00 0.00 H new ATOM 0 HB2 ASP A 54 105.204 11.374 8.661 1.00 0.00 H new ATOM 0 HB3 ASP A 54 104.844 13.089 8.691 1.00 0.00 H new ATOM 880 N ALA A 55 107.558 11.337 7.289 1.00 0.00 N ATOM 881 CA ALA A 55 108.994 11.309 7.537 1.00 0.00 C ATOM 882 C ALA A 55 109.808 11.831 6.352 1.00 0.00 C ATOM 883 O ALA A 55 110.809 12.520 6.546 1.00 0.00 O ATOM 884 CB ALA A 55 109.432 9.896 7.891 1.00 0.00 C ATOM 0 H ALA A 55 107.095 10.434 7.395 1.00 0.00 H new ATOM 0 HA ALA A 55 109.188 11.978 8.375 1.00 0.00 H new ATOM 0 HB1 ALA A 55 110.506 9.883 8.075 1.00 0.00 H new ATOM 0 HB2 ALA A 55 108.907 9.566 8.787 1.00 0.00 H new ATOM 0 HB3 ALA A 55 109.197 9.225 7.065 1.00 0.00 H new