USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 461 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 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.639 X(o=-0.64,f=-0.53) USER MOD Single : A 43 GLN :FLIP amide:sc= -1.55! F(o=-2.2,f=-1.6!) USER MOD Single : A 44 TYR OH : rot -56:sc= 0.663 USER MOD Single : A 46 SER OG : rot 180:sc= 0.0408 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= -0.476 K(o=-0.48,f=-1.4) USER MOD Single : A 57 HIS : no HD1:sc= -0.289 X(o=-0.29,f=-0.19) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 ASN :FLIP amide:sc= -0.185 F(o=-2.6,f=-0.18) USER MOD Single : A 64 MET CE :methyl 147:sc= -0.207 (180deg=-1.53) USER MOD Single : A 67 GLN : amide:sc= -0.147 K(o=-0.15,f=-1.7!) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 78 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 79 HIS : no HD1:sc= -3.7! C(o=-3.7!,f=-3.6!) USER MOD Single : A 82 LYS NZ :NH3+ -170:sc= 0.0129 (180deg=0.00332) USER MOD Single : A 85 GLN : amide:sc= -0.19 K(o=-0.19,f=-1.2!) USER MOD Single : A 89 SER OG : rot -8:sc= 0.626 USER MOD ----------------------------------------------------------------- ATOM 163 N SER A 31 -4.067 17.712 -6.288 1.00 15.30 N ATOM 164 CA SER A 31 -4.933 18.179 -5.213 1.00 20.14 C ATOM 165 C SER A 31 -5.975 17.124 -4.856 1.00 72.11 C ATOM 166 O SER A 31 -5.933 16.000 -5.356 1.00 2.02 O ATOM 167 CB SER A 31 -5.626 19.482 -5.616 1.00 15.13 C ATOM 168 OG SER A 31 -5.269 20.542 -4.745 1.00 35.43 O ATOM 0 HA SER A 31 -4.313 18.363 -4.335 1.00 20.14 H new ATOM 0 HB2 SER A 31 -5.353 19.741 -6.639 1.00 15.13 H new ATOM 0 HB3 SER A 31 -6.707 19.342 -5.600 1.00 15.13 H new ATOM 0 HG SER A 31 -5.724 21.363 -5.026 1.00 35.43 H new ATOM 174 N VAL A 32 -6.911 17.496 -3.989 1.00 21.10 N ATOM 175 CA VAL A 32 -7.966 16.582 -3.565 1.00 5.34 C ATOM 176 C VAL A 32 -8.742 16.046 -4.763 1.00 4.34 C ATOM 177 O VAL A 32 -8.888 14.835 -4.928 1.00 0.24 O ATOM 178 CB VAL A 32 -8.949 17.270 -2.598 1.00 43.33 C ATOM 179 CG1 VAL A 32 -10.105 16.341 -2.262 1.00 72.24 C ATOM 180 CG2 VAL A 32 -8.228 17.715 -1.334 1.00 3.55 C ATOM 0 H VAL A 32 -6.961 18.423 -3.566 1.00 21.10 H new ATOM 0 HA VAL A 32 -7.480 15.754 -3.050 1.00 5.34 H new ATOM 0 HB VAL A 32 -9.355 18.155 -3.088 1.00 43.33 H new ATOM 0 HG11 VAL A 32 -10.789 16.844 -1.578 1.00 72.24 H new ATOM 0 HG12 VAL A 32 -10.636 16.076 -3.176 1.00 72.24 H new ATOM 0 HG13 VAL A 32 -9.720 15.437 -1.791 1.00 72.24 H new ATOM 0 HG21 VAL A 32 -8.937 18.199 -0.662 1.00 3.55 H new ATOM 0 HG22 VAL A 32 -7.793 16.847 -0.839 1.00 3.55 H new ATOM 0 HG23 VAL A 32 -7.437 18.418 -1.595 1.00 3.55 H new ATOM 190 N GLY A 33 -9.236 16.955 -5.598 1.00 71.41 N ATOM 191 CA GLY A 33 -9.990 16.553 -6.770 1.00 1.03 C ATOM 192 C GLY A 33 -9.209 15.615 -7.669 1.00 4.54 C ATOM 193 O GLY A 33 -9.623 14.479 -7.898 1.00 23.33 O ATOM 0 H GLY A 33 -9.127 17.963 -5.483 1.00 71.41 H new ATOM 0 HA2 GLY A 33 -10.912 16.065 -6.455 1.00 1.03 H new ATOM 0 HA3 GLY A 33 -10.276 17.440 -7.336 1.00 1.03 H new ATOM 197 N GLU A 34 -8.077 16.090 -8.177 1.00 14.20 N ATOM 198 CA GLU A 34 -7.238 15.285 -9.057 1.00 2.12 C ATOM 199 C GLU A 34 -6.896 13.947 -8.409 1.00 53.45 C ATOM 200 O GLU A 34 -7.022 12.893 -9.031 1.00 72.43 O ATOM 201 CB GLU A 34 -5.954 16.040 -9.405 1.00 30.02 C ATOM 202 CG GLU A 34 -4.881 15.160 -10.027 1.00 30.44 C ATOM 203 CD GLU A 34 -5.370 14.428 -11.260 1.00 41.34 C ATOM 204 OE1 GLU A 34 -6.291 14.939 -11.930 1.00 3.31 O ATOM 205 OE2 GLU A 34 -4.830 13.340 -11.557 1.00 13.54 O ATOM 0 H GLU A 34 -7.720 17.028 -7.995 1.00 14.20 H new ATOM 0 HA GLU A 34 -7.796 15.092 -9.973 1.00 2.12 H new ATOM 0 HB2 GLU A 34 -6.194 16.849 -10.095 1.00 30.02 H new ATOM 0 HB3 GLU A 34 -5.556 16.500 -8.500 1.00 30.02 H new ATOM 0 HG2 GLU A 34 -4.021 15.775 -10.291 1.00 30.44 H new ATOM 0 HG3 GLU A 34 -4.539 14.434 -9.289 1.00 30.44 H new ATOM 212 N TRP A 35 -6.462 13.999 -7.154 1.00 34.44 N ATOM 213 CA TRP A 35 -6.100 12.792 -6.421 1.00 74.51 C ATOM 214 C TRP A 35 -7.232 11.771 -6.458 1.00 42.13 C ATOM 215 O TRP A 35 -7.033 10.621 -6.851 1.00 42.12 O ATOM 216 CB TRP A 35 -5.755 13.136 -4.970 1.00 72.25 C ATOM 217 CG TRP A 35 -5.563 11.928 -4.103 1.00 42.51 C ATOM 218 CD1 TRP A 35 -4.965 10.753 -4.457 1.00 34.01 C ATOM 219 CD2 TRP A 35 -5.971 11.779 -2.739 1.00 43.01 C ATOM 220 NE1 TRP A 35 -4.977 9.881 -3.395 1.00 22.00 N ATOM 221 CE2 TRP A 35 -5.588 10.487 -2.329 1.00 40.11 C ATOM 222 CE3 TRP A 35 -6.622 12.611 -1.824 1.00 34.34 C ATOM 223 CZ2 TRP A 35 -5.836 10.011 -1.044 1.00 54.43 C ATOM 224 CZ3 TRP A 35 -6.867 12.137 -0.550 1.00 62.41 C ATOM 225 CH2 TRP A 35 -6.475 10.847 -0.169 1.00 53.30 C ATOM 0 H TRP A 35 -6.353 14.864 -6.624 1.00 34.44 H new ATOM 0 HA TRP A 35 -5.225 12.354 -6.902 1.00 74.51 H new ATOM 0 HB2 TRP A 35 -4.845 13.735 -4.953 1.00 72.25 H new ATOM 0 HB3 TRP A 35 -6.550 13.752 -4.551 1.00 72.25 H new ATOM 0 HD1 TRP A 35 -4.544 10.540 -5.429 1.00 34.01 H new ATOM 0 HE1 TRP A 35 -4.593 8.936 -3.400 1.00 22.00 H new ATOM 0 HE3 TRP A 35 -6.928 13.607 -2.108 1.00 34.34 H new ATOM 0 HZ2 TRP A 35 -5.535 9.017 -0.748 1.00 54.43 H new ATOM 0 HZ3 TRP A 35 -7.369 12.772 0.165 1.00 62.41 H new ATOM 0 HH2 TRP A 35 -6.681 10.506 0.835 1.00 53.30 H new ATOM 236 N LEU A 36 -8.422 12.199 -6.049 1.00 32.21 N ATOM 237 CA LEU A 36 -9.588 11.322 -6.036 1.00 63.31 C ATOM 238 C LEU A 36 -9.986 10.926 -7.454 1.00 40.04 C ATOM 239 O LEU A 36 -10.536 9.848 -7.676 1.00 0.32 O ATOM 240 CB LEU A 36 -10.762 12.011 -5.338 1.00 64.11 C ATOM 241 CG LEU A 36 -10.531 12.418 -3.882 1.00 54.14 C ATOM 242 CD1 LEU A 36 -11.472 13.546 -3.488 1.00 32.45 C ATOM 243 CD2 LEU A 36 -10.713 11.222 -2.958 1.00 61.13 C ATOM 0 H LEU A 36 -8.605 13.148 -5.722 1.00 32.21 H new ATOM 0 HA LEU A 36 -9.326 10.418 -5.485 1.00 63.31 H new ATOM 0 HB2 LEU A 36 -11.024 12.903 -5.907 1.00 64.11 H new ATOM 0 HB3 LEU A 36 -11.623 11.344 -5.376 1.00 64.11 H new ATOM 0 HG LEU A 36 -9.506 12.775 -3.783 1.00 54.14 H new ATOM 0 HD11 LEU A 36 -11.293 13.823 -2.449 1.00 32.45 H new ATOM 0 HD12 LEU A 36 -11.294 14.409 -4.129 1.00 32.45 H new ATOM 0 HD13 LEU A 36 -12.504 13.216 -3.603 1.00 32.45 H new ATOM 0 HD21 LEU A 36 -10.545 11.530 -1.926 1.00 61.13 H new ATOM 0 HD22 LEU A 36 -11.727 10.834 -3.060 1.00 61.13 H new ATOM 0 HD23 LEU A 36 -9.998 10.444 -3.225 1.00 61.13 H new ATOM 255 N GLU A 37 -9.703 11.806 -8.410 1.00 14.23 N ATOM 256 CA GLU A 37 -10.031 11.545 -9.807 1.00 44.15 C ATOM 257 C GLU A 37 -9.189 10.400 -10.360 1.00 3.12 C ATOM 258 O GLU A 37 -9.608 9.692 -11.275 1.00 3.23 O ATOM 259 CB GLU A 37 -9.814 12.805 -10.647 1.00 0.32 C ATOM 260 CG GLU A 37 -11.090 13.351 -11.267 1.00 25.55 C ATOM 261 CD GLU A 37 -11.070 13.303 -12.783 1.00 54.15 C ATOM 262 OE1 GLU A 37 -11.060 12.185 -13.339 1.00 22.41 O ATOM 263 OE2 GLU A 37 -11.063 14.381 -13.411 1.00 72.55 O ATOM 0 H GLU A 37 -9.248 12.704 -8.243 1.00 14.23 H new ATOM 0 HA GLU A 37 -11.081 11.257 -9.860 1.00 44.15 H new ATOM 0 HB2 GLU A 37 -9.366 13.576 -10.021 1.00 0.32 H new ATOM 0 HB3 GLU A 37 -9.100 12.584 -11.441 1.00 0.32 H new ATOM 0 HG2 GLU A 37 -11.942 12.778 -10.900 1.00 25.55 H new ATOM 0 HG3 GLU A 37 -11.235 14.381 -10.942 1.00 25.55 H new ATOM 270 N SER A 38 -7.996 10.226 -9.798 1.00 41.52 N ATOM 271 CA SER A 38 -7.092 9.170 -10.237 1.00 43.50 C ATOM 272 C SER A 38 -7.588 7.803 -9.777 1.00 44.21 C ATOM 273 O SER A 38 -7.213 6.772 -10.339 1.00 32.52 O ATOM 274 CB SER A 38 -5.681 9.421 -9.700 1.00 63.23 C ATOM 275 OG SER A 38 -4.704 8.821 -10.532 1.00 32.02 O ATOM 0 H SER A 38 -7.634 10.803 -9.038 1.00 41.52 H new ATOM 0 HA SER A 38 -7.065 9.179 -11.327 1.00 43.50 H new ATOM 0 HB2 SER A 38 -5.499 10.494 -9.635 1.00 63.23 H new ATOM 0 HB3 SER A 38 -5.597 9.022 -8.689 1.00 63.23 H new ATOM 0 HG SER A 38 -3.811 8.997 -10.168 1.00 32.02 H new ATOM 281 N ILE A 39 -8.434 7.801 -8.752 1.00 24.35 N ATOM 282 CA ILE A 39 -8.983 6.562 -8.216 1.00 60.42 C ATOM 283 C ILE A 39 -10.446 6.393 -8.611 1.00 1.15 C ATOM 284 O ILE A 39 -10.981 5.286 -8.591 1.00 3.33 O ATOM 285 CB ILE A 39 -8.868 6.513 -6.682 1.00 4.50 C ATOM 286 CG1 ILE A 39 -9.685 7.642 -6.050 1.00 20.12 C ATOM 287 CG2 ILE A 39 -7.410 6.605 -6.256 1.00 42.04 C ATOM 288 CD1 ILE A 39 -9.795 7.539 -4.546 1.00 5.35 C ATOM 0 H ILE A 39 -8.754 8.644 -8.276 1.00 24.35 H new ATOM 0 HA ILE A 39 -8.398 5.747 -8.642 1.00 60.42 H new ATOM 0 HB ILE A 39 -9.269 5.561 -6.334 1.00 4.50 H new ATOM 0 HG12 ILE A 39 -9.229 8.598 -6.308 1.00 20.12 H new ATOM 0 HG13 ILE A 39 -10.686 7.640 -6.480 1.00 20.12 H new ATOM 0 HG21 ILE A 39 -7.346 6.569 -5.168 1.00 42.04 H new ATOM 0 HG22 ILE A 39 -6.854 5.769 -6.680 1.00 42.04 H new ATOM 0 HG23 ILE A 39 -6.985 7.543 -6.614 1.00 42.04 H new ATOM 0 HD11 ILE A 39 -10.387 8.372 -4.167 1.00 5.35 H new ATOM 0 HD12 ILE A 39 -10.278 6.599 -4.280 1.00 5.35 H new ATOM 0 HD13 ILE A 39 -8.799 7.572 -4.105 1.00 5.35 H new ATOM 300 N GLY A 40 -11.087 7.500 -8.973 1.00 71.22 N ATOM 301 CA GLY A 40 -12.482 7.453 -9.369 1.00 52.30 C ATOM 302 C GLY A 40 -13.420 7.816 -8.235 1.00 71.13 C ATOM 303 O GLY A 40 -14.592 7.437 -8.243 1.00 33.14 O ATOM 0 H GLY A 40 -10.665 8.428 -8.999 1.00 71.22 H new ATOM 0 HA2 GLY A 40 -12.643 8.137 -10.202 1.00 52.30 H new ATOM 0 HA3 GLY A 40 -12.721 6.452 -9.728 1.00 52.30 H new ATOM 307 N LEU A 41 -12.904 8.551 -7.256 1.00 43.40 N ATOM 308 CA LEU A 41 -13.704 8.964 -6.106 1.00 52.32 C ATOM 309 C LEU A 41 -13.832 10.482 -6.051 1.00 52.54 C ATOM 310 O LEU A 41 -14.233 11.042 -5.031 1.00 74.32 O ATOM 311 CB LEU A 41 -13.076 8.445 -4.811 1.00 71.33 C ATOM 312 CG LEU A 41 -14.054 8.049 -3.704 1.00 41.42 C ATOM 313 CD1 LEU A 41 -14.816 6.791 -4.089 1.00 31.25 C ATOM 314 CD2 LEU A 41 -13.316 7.848 -2.389 1.00 14.14 C ATOM 0 H LEU A 41 -11.937 8.873 -7.235 1.00 43.40 H new ATOM 0 HA LEU A 41 -14.701 8.538 -6.214 1.00 52.32 H new ATOM 0 HB2 LEU A 41 -12.460 7.579 -5.051 1.00 71.33 H new ATOM 0 HB3 LEU A 41 -12.408 9.213 -4.421 1.00 71.33 H new ATOM 0 HG LEU A 41 -14.773 8.857 -3.574 1.00 41.42 H new ATOM 0 HD11 LEU A 41 -15.507 6.525 -3.289 1.00 31.25 H new ATOM 0 HD12 LEU A 41 -15.376 6.971 -5.007 1.00 31.25 H new ATOM 0 HD13 LEU A 41 -14.112 5.974 -4.248 1.00 31.25 H new ATOM 0 HD21 LEU A 41 -14.027 7.567 -1.612 1.00 14.14 H new ATOM 0 HD22 LEU A 41 -12.574 7.058 -2.505 1.00 14.14 H new ATOM 0 HD23 LEU A 41 -12.818 8.775 -2.106 1.00 14.14 H new ATOM 326 N GLN A 42 -13.490 11.141 -7.154 1.00 45.22 N ATOM 327 CA GLN A 42 -13.569 12.595 -7.229 1.00 5.41 C ATOM 328 C GLN A 42 -14.977 13.081 -6.903 1.00 10.21 C ATOM 329 O GLN A 42 -15.172 14.237 -6.526 1.00 21.41 O ATOM 330 CB GLN A 42 -13.161 13.077 -8.622 1.00 41.24 C ATOM 331 CG GLN A 42 -12.654 14.510 -8.646 1.00 13.20 C ATOM 332 CD GLN A 42 -13.486 15.408 -9.540 1.00 4.11 C ATOM 333 OE1 GLN A 42 -12.952 16.149 -10.366 1.00 55.42 O ATOM 334 NE2 GLN A 42 -14.803 15.348 -9.379 1.00 33.04 N ATOM 0 H GLN A 42 -13.156 10.692 -8.007 1.00 45.22 H new ATOM 0 HA GLN A 42 -12.881 13.010 -6.492 1.00 5.41 H new ATOM 0 HB2 GLN A 42 -12.384 12.419 -9.012 1.00 41.24 H new ATOM 0 HB3 GLN A 42 -14.017 12.992 -9.292 1.00 41.24 H new ATOM 0 HG2 GLN A 42 -12.657 14.910 -7.632 1.00 13.20 H new ATOM 0 HG3 GLN A 42 -11.619 14.520 -8.989 1.00 13.20 H new ATOM 0 HE21 GLN A 42 -15.204 14.720 -8.682 1.00 33.04 H new ATOM 0 HE22 GLN A 42 -15.414 15.930 -9.952 1.00 33.04 H new ATOM 343 N GLN A 43 -15.954 12.192 -7.048 1.00 23.01 N ATOM 344 CA GLN A 43 -17.344 12.533 -6.769 1.00 42.31 C ATOM 345 C GLN A 43 -17.535 12.878 -5.296 1.00 31.15 C ATOM 346 O GLN A 43 -18.357 13.726 -4.949 1.00 2.15 O ATOM 347 CB GLN A 43 -18.263 11.373 -7.157 1.00 30.54 C ATOM 348 CG GLN A 43 -17.950 10.078 -6.424 1.00 13.14 C ATOM 349 CD GLN A 43 -17.711 8.916 -7.368 1.00 4.30 C ATOM 350 OE1 GLN A 43 -16.961 7.923 -6.906 1.00 75.43 O flip ATOM 351 NE2 GLN A 43 -18.195 8.911 -8.501 1.00 32.55 N flip ATOM 0 H GLN A 43 -15.809 11.231 -7.357 1.00 23.01 H new ATOM 0 HA GLN A 43 -17.604 13.408 -7.364 1.00 42.31 H new ATOM 0 HB2 GLN A 43 -19.296 11.655 -6.954 1.00 30.54 H new ATOM 0 HB3 GLN A 43 -18.184 11.201 -8.231 1.00 30.54 H new ATOM 0 HG2 GLN A 43 -17.068 10.222 -5.801 1.00 13.14 H new ATOM 0 HG3 GLN A 43 -18.776 9.834 -5.756 1.00 13.14 H new ATOM 0 HE21 GLN A 43 -18.766 9.696 -8.815 1.00 32.55 H new ATOM 0 HE22 GLN A 43 -18.025 8.122 -9.125 1.00 32.55 H new ATOM 360 N TYR A 44 -16.771 12.215 -4.435 1.00 53.33 N ATOM 361 CA TYR A 44 -16.858 12.450 -2.998 1.00 21.31 C ATOM 362 C TYR A 44 -16.012 13.651 -2.591 1.00 21.55 C ATOM 363 O TYR A 44 -15.913 13.982 -1.409 1.00 1.25 O ATOM 364 CB TYR A 44 -16.405 11.208 -2.229 1.00 62.50 C ATOM 365 CG TYR A 44 -17.511 10.550 -1.436 1.00 71.52 C ATOM 366 CD1 TYR A 44 -17.946 11.090 -0.232 1.00 40.54 C ATOM 367 CD2 TYR A 44 -18.120 9.387 -1.890 1.00 74.53 C ATOM 368 CE1 TYR A 44 -18.955 10.492 0.496 1.00 14.14 C ATOM 369 CE2 TYR A 44 -19.132 8.782 -1.168 1.00 74.14 C ATOM 370 CZ TYR A 44 -19.545 9.338 0.024 1.00 22.33 C ATOM 371 OH TYR A 44 -20.552 8.739 0.746 1.00 21.24 O ATOM 0 H TYR A 44 -16.085 11.511 -4.707 1.00 53.33 H new ATOM 0 HA TYR A 44 -17.899 12.662 -2.752 1.00 21.31 H new ATOM 0 HB2 TYR A 44 -15.995 10.485 -2.933 1.00 62.50 H new ATOM 0 HB3 TYR A 44 -15.598 11.485 -1.550 1.00 62.50 H new ATOM 0 HD1 TYR A 44 -17.487 11.994 0.141 1.00 40.54 H new ATOM 0 HD2 TYR A 44 -17.798 8.948 -2.823 1.00 74.53 H new ATOM 0 HE1 TYR A 44 -19.281 10.925 1.430 1.00 14.14 H new ATOM 0 HE2 TYR A 44 -19.596 7.879 -1.536 1.00 74.14 H new ATOM 0 HH TYR A 44 -20.235 8.549 1.654 1.00 21.24 H new ATOM 381 N GLU A 45 -15.403 14.302 -3.578 1.00 23.43 N ATOM 382 CA GLU A 45 -14.566 15.466 -3.322 1.00 45.35 C ATOM 383 C GLU A 45 -15.308 16.497 -2.476 1.00 61.44 C ATOM 384 O GLU A 45 -14.810 16.942 -1.442 1.00 44.32 O ATOM 385 CB GLU A 45 -14.119 16.101 -4.641 1.00 32.34 C ATOM 386 CG GLU A 45 -13.433 17.445 -4.469 1.00 42.53 C ATOM 387 CD GLU A 45 -13.016 18.061 -5.790 1.00 53.30 C ATOM 388 OE1 GLU A 45 -13.827 18.034 -6.739 1.00 53.20 O ATOM 389 OE2 GLU A 45 -11.878 18.571 -5.875 1.00 31.32 O ATOM 0 H GLU A 45 -15.475 14.042 -4.562 1.00 23.43 H new ATOM 0 HA GLU A 45 -13.687 15.133 -2.770 1.00 45.35 H new ATOM 0 HB2 GLU A 45 -13.439 15.418 -5.151 1.00 32.34 H new ATOM 0 HB3 GLU A 45 -14.988 16.226 -5.287 1.00 32.34 H new ATOM 0 HG2 GLU A 45 -14.106 18.128 -3.950 1.00 42.53 H new ATOM 0 HG3 GLU A 45 -12.554 17.322 -3.836 1.00 42.53 H new ATOM 396 N SER A 46 -16.504 16.870 -2.923 1.00 74.45 N ATOM 397 CA SER A 46 -17.314 17.850 -2.210 1.00 53.41 C ATOM 398 C SER A 46 -17.439 17.483 -0.735 1.00 2.32 C ATOM 399 O SER A 46 -17.277 18.329 0.144 1.00 40.42 O ATOM 400 CB SER A 46 -18.704 17.951 -2.842 1.00 21.35 C ATOM 401 OG SER A 46 -18.631 17.849 -4.254 1.00 71.21 O ATOM 0 H SER A 46 -16.932 16.508 -3.775 1.00 74.45 H new ATOM 0 HA SER A 46 -16.817 18.818 -2.284 1.00 53.41 H new ATOM 0 HB2 SER A 46 -19.344 17.160 -2.450 1.00 21.35 H new ATOM 0 HB3 SER A 46 -19.164 18.900 -2.566 1.00 21.35 H new ATOM 0 HG SER A 46 -19.532 17.915 -4.634 1.00 71.21 H new ATOM 407 N LYS A 47 -17.727 16.213 -0.471 1.00 52.31 N ATOM 408 CA LYS A 47 -17.874 15.729 0.897 1.00 32.00 C ATOM 409 C LYS A 47 -16.547 15.806 1.646 1.00 25.31 C ATOM 410 O LYS A 47 -16.514 16.090 2.843 1.00 3.24 O ATOM 411 CB LYS A 47 -18.390 14.289 0.898 1.00 45.22 C ATOM 412 CG LYS A 47 -19.868 14.172 1.225 1.00 41.21 C ATOM 413 CD LYS A 47 -20.649 13.565 0.072 1.00 40.34 C ATOM 414 CE LYS A 47 -21.991 14.256 -0.117 1.00 24.10 C ATOM 415 NZ LYS A 47 -21.908 15.369 -1.102 1.00 44.25 N ATOM 0 H LYS A 47 -17.863 15.500 -1.187 1.00 52.31 H new ATOM 0 HA LYS A 47 -18.596 16.367 1.406 1.00 32.00 H new ATOM 0 HB2 LYS A 47 -18.207 13.846 -0.081 1.00 45.22 H new ATOM 0 HB3 LYS A 47 -17.819 13.708 1.623 1.00 45.22 H new ATOM 0 HG2 LYS A 47 -19.997 13.557 2.116 1.00 41.21 H new ATOM 0 HG3 LYS A 47 -20.269 15.158 1.458 1.00 41.21 H new ATOM 0 HD2 LYS A 47 -20.066 13.644 -0.845 1.00 40.34 H new ATOM 0 HD3 LYS A 47 -20.808 12.503 0.258 1.00 40.34 H new ATOM 0 HE2 LYS A 47 -22.730 13.528 -0.453 1.00 24.10 H new ATOM 0 HE3 LYS A 47 -22.338 14.644 0.841 1.00 24.10 H new ATOM 0 HZ1 LYS A 47 -22.843 15.814 -1.202 1.00 44.25 H new ATOM 0 HZ2 LYS A 47 -21.222 16.076 -0.770 1.00 44.25 H new ATOM 0 HZ3 LYS A 47 -21.602 14.995 -2.023 1.00 44.25 H new ATOM 429 N LEU A 48 -15.455 15.553 0.932 1.00 0.24 N ATOM 430 CA LEU A 48 -14.125 15.594 1.530 1.00 61.20 C ATOM 431 C LEU A 48 -13.605 17.026 1.599 1.00 42.21 C ATOM 432 O LEU A 48 -12.538 17.284 2.158 1.00 23.30 O ATOM 433 CB LEU A 48 -13.156 14.726 0.725 1.00 13.43 C ATOM 434 CG LEU A 48 -12.226 13.826 1.541 1.00 44.52 C ATOM 435 CD1 LEU A 48 -11.887 12.565 0.762 1.00 2.33 C ATOM 436 CD2 LEU A 48 -10.958 14.577 1.922 1.00 4.51 C ATOM 0 H LEU A 48 -15.465 15.318 -0.060 1.00 0.24 H new ATOM 0 HA LEU A 48 -14.196 15.203 2.545 1.00 61.20 H new ATOM 0 HB2 LEU A 48 -13.737 14.098 0.050 1.00 13.43 H new ATOM 0 HB3 LEU A 48 -12.544 15.380 0.104 1.00 13.43 H new ATOM 0 HG LEU A 48 -12.742 13.536 2.456 1.00 44.52 H new ATOM 0 HD11 LEU A 48 -11.225 11.937 1.357 1.00 2.33 H new ATOM 0 HD12 LEU A 48 -12.803 12.018 0.539 1.00 2.33 H new ATOM 0 HD13 LEU A 48 -11.390 12.835 -0.170 1.00 2.33 H new ATOM 0 HD21 LEU A 48 -10.308 13.922 2.502 1.00 4.51 H new ATOM 0 HD22 LEU A 48 -10.439 14.896 1.018 1.00 4.51 H new ATOM 0 HD23 LEU A 48 -11.218 15.451 2.519 1.00 4.51 H new ATOM 448 N LEU A 49 -14.365 17.955 1.030 1.00 1.22 N ATOM 449 CA LEU A 49 -13.982 19.362 1.029 1.00 22.31 C ATOM 450 C LEU A 49 -14.861 20.167 1.981 1.00 21.04 C ATOM 451 O LEU A 49 -14.403 21.121 2.610 1.00 33.35 O ATOM 452 CB LEU A 49 -14.081 19.938 -0.384 1.00 14.24 C ATOM 453 CG LEU A 49 -13.917 21.454 -0.505 1.00 14.42 C ATOM 454 CD1 LEU A 49 -12.603 21.899 0.115 1.00 13.31 C ATOM 455 CD2 LEU A 49 -13.995 21.883 -1.962 1.00 64.13 C ATOM 0 H LEU A 49 -15.250 17.759 0.563 1.00 1.22 H new ATOM 0 HA LEU A 49 -12.949 19.431 1.371 1.00 22.31 H new ATOM 0 HB2 LEU A 49 -13.322 19.460 -1.003 1.00 14.24 H new ATOM 0 HB3 LEU A 49 -15.051 19.663 -0.799 1.00 14.24 H new ATOM 0 HG LEU A 49 -14.731 21.934 0.038 1.00 14.42 H new ATOM 0 HD11 LEU A 49 -12.503 22.980 0.020 1.00 13.31 H new ATOM 0 HD12 LEU A 49 -12.587 21.625 1.170 1.00 13.31 H new ATOM 0 HD13 LEU A 49 -11.775 21.412 -0.399 1.00 13.31 H new ATOM 0 HD21 LEU A 49 -13.876 22.964 -2.030 1.00 64.13 H new ATOM 0 HD22 LEU A 49 -13.202 21.395 -2.528 1.00 64.13 H new ATOM 0 HD23 LEU A 49 -14.963 21.598 -2.374 1.00 64.13 H new ATOM 467 N LEU A 50 -16.126 19.774 2.084 1.00 22.22 N ATOM 468 CA LEU A 50 -17.071 20.457 2.961 1.00 12.15 C ATOM 469 C LEU A 50 -16.893 20.007 4.407 1.00 64.21 C ATOM 470 O LEU A 50 -17.358 20.667 5.335 1.00 41.21 O ATOM 471 CB LEU A 50 -18.505 20.190 2.505 1.00 52.32 C ATOM 472 CG LEU A 50 -19.283 21.402 1.991 1.00 62.43 C ATOM 473 CD1 LEU A 50 -19.723 22.285 3.148 1.00 30.14 C ATOM 474 CD2 LEU A 50 -18.441 22.195 1.002 1.00 52.43 C ATOM 0 H LEU A 50 -16.521 18.986 1.571 1.00 22.22 H new ATOM 0 HA LEU A 50 -16.873 21.527 2.905 1.00 12.15 H new ATOM 0 HB2 LEU A 50 -18.480 19.438 1.716 1.00 52.32 H new ATOM 0 HB3 LEU A 50 -19.056 19.757 3.340 1.00 52.32 H new ATOM 0 HG LEU A 50 -20.174 21.045 1.475 1.00 62.43 H new ATOM 0 HD11 LEU A 50 -20.275 23.142 2.762 1.00 30.14 H new ATOM 0 HD12 LEU A 50 -20.364 21.713 3.819 1.00 30.14 H new ATOM 0 HD13 LEU A 50 -18.846 22.634 3.693 1.00 30.14 H new ATOM 0 HD21 LEU A 50 -19.010 23.054 0.646 1.00 52.43 H new ATOM 0 HD22 LEU A 50 -17.532 22.541 1.494 1.00 52.43 H new ATOM 0 HD23 LEU A 50 -18.177 21.559 0.157 1.00 52.43 H new ATOM 486 N ASN A 51 -16.215 18.879 4.592 1.00 73.41 N ATOM 487 CA ASN A 51 -15.974 18.341 5.926 1.00 22.20 C ATOM 488 C ASN A 51 -14.600 18.758 6.441 1.00 10.20 C ATOM 489 O ASN A 51 -14.034 18.115 7.323 1.00 2.33 O ATOM 490 CB ASN A 51 -16.083 16.815 5.911 1.00 60.44 C ATOM 491 CG ASN A 51 -17.508 16.336 6.110 1.00 52.20 C ATOM 492 OD1 ASN A 51 -18.081 16.488 7.190 1.00 50.43 O ATOM 493 ND2 ASN A 51 -18.087 15.753 5.067 1.00 53.10 N ATOM 0 H ASN A 51 -15.823 18.320 3.835 1.00 73.41 H new ATOM 0 HA ASN A 51 -16.732 18.746 6.596 1.00 22.20 H new ATOM 0 HB2 ASN A 51 -15.704 16.436 4.962 1.00 60.44 H new ATOM 0 HB3 ASN A 51 -15.450 16.400 6.696 1.00 60.44 H new ATOM 0 HD21 ASN A 51 -19.045 15.410 5.141 1.00 53.10 H new ATOM 0 HD22 ASN A 51 -17.574 15.648 4.192 1.00 53.10 H new ATOM 500 N GLY A 52 -14.069 19.842 5.883 1.00 21.34 N ATOM 501 CA GLY A 52 -12.766 20.327 6.298 1.00 23.12 C ATOM 502 C GLY A 52 -11.714 19.235 6.304 1.00 64.40 C ATOM 503 O GLY A 52 -11.217 18.848 7.362 1.00 20.35 O ATOM 0 H GLY A 52 -14.518 20.393 5.151 1.00 21.34 H new ATOM 0 HA2 GLY A 52 -12.450 21.127 5.629 1.00 23.12 H new ATOM 0 HA3 GLY A 52 -12.843 20.758 7.296 1.00 23.12 H new ATOM 507 N PHE A 53 -11.377 18.733 5.121 1.00 4.22 N ATOM 508 CA PHE A 53 -10.381 17.676 4.994 1.00 32.51 C ATOM 509 C PHE A 53 -9.813 17.630 3.579 1.00 13.43 C ATOM 510 O PHE A 53 -9.316 16.597 3.131 1.00 72.43 O ATOM 511 CB PHE A 53 -10.996 16.321 5.353 1.00 31.13 C ATOM 512 CG PHE A 53 -10.122 15.482 6.241 1.00 64.31 C ATOM 513 CD1 PHE A 53 -8.788 15.276 5.927 1.00 41.10 C ATOM 514 CD2 PHE A 53 -10.634 14.901 7.390 1.00 44.33 C ATOM 515 CE1 PHE A 53 -7.981 14.505 6.743 1.00 24.22 C ATOM 516 CE2 PHE A 53 -9.831 14.131 8.210 1.00 63.41 C ATOM 517 CZ PHE A 53 -8.503 13.931 7.885 1.00 3.33 C ATOM 0 H PHE A 53 -11.779 19.041 4.236 1.00 4.22 H new ATOM 0 HA PHE A 53 -9.567 17.893 5.686 1.00 32.51 H new ATOM 0 HB2 PHE A 53 -11.953 16.485 5.849 1.00 31.13 H new ATOM 0 HB3 PHE A 53 -11.203 15.770 4.435 1.00 31.13 H new ATOM 0 HD1 PHE A 53 -8.374 15.723 5.035 1.00 41.10 H new ATOM 0 HD2 PHE A 53 -11.672 15.052 7.648 1.00 44.33 H new ATOM 0 HE1 PHE A 53 -6.943 14.352 6.487 1.00 24.22 H new ATOM 0 HE2 PHE A 53 -10.241 13.686 9.104 1.00 63.41 H new ATOM 0 HZ PHE A 53 -7.875 13.327 8.523 1.00 3.33 H new ATOM 527 N ASP A 54 -9.891 18.758 2.880 1.00 43.25 N ATOM 528 CA ASP A 54 -9.383 18.848 1.516 1.00 25.30 C ATOM 529 C ASP A 54 -7.958 19.393 1.501 1.00 32.24 C ATOM 530 O ASP A 54 -7.527 20.004 0.522 1.00 35.14 O ATOM 531 CB ASP A 54 -10.293 19.741 0.670 1.00 54.31 C ATOM 532 CG ASP A 54 -10.914 18.995 -0.495 1.00 72.24 C ATOM 533 OD1 ASP A 54 -11.640 18.010 -0.249 1.00 65.04 O ATOM 534 OD2 ASP A 54 -10.675 19.398 -1.652 1.00 75.13 O ATOM 0 H ASP A 54 -10.301 19.622 3.235 1.00 43.25 H new ATOM 0 HA ASP A 54 -9.373 17.844 1.091 1.00 25.30 H new ATOM 0 HB2 ASP A 54 -11.084 20.149 1.299 1.00 54.31 H new ATOM 0 HB3 ASP A 54 -9.718 20.586 0.292 1.00 54.31 H new ATOM 539 N ASP A 55 -7.234 19.169 2.590 1.00 74.21 N ATOM 540 CA ASP A 55 -5.856 19.637 2.703 1.00 64.43 C ATOM 541 C ASP A 55 -4.874 18.525 2.345 1.00 73.45 C ATOM 542 O ASP A 55 -4.648 17.605 3.131 1.00 55.34 O ATOM 543 CB ASP A 55 -5.581 20.141 4.120 1.00 14.55 C ATOM 544 CG ASP A 55 -6.111 21.543 4.349 1.00 65.11 C ATOM 545 OD1 ASP A 55 -6.555 22.176 3.369 1.00 43.45 O ATOM 546 OD2 ASP A 55 -6.081 22.007 5.508 1.00 74.22 O ATOM 0 H ASP A 55 -7.577 18.666 3.409 1.00 74.21 H new ATOM 0 HA ASP A 55 -5.718 20.459 2.001 1.00 64.43 H new ATOM 0 HB2 ASP A 55 -6.038 19.461 4.839 1.00 14.55 H new ATOM 0 HB3 ASP A 55 -4.507 20.127 4.305 1.00 14.55 H new ATOM 551 N VAL A 56 -4.293 18.618 1.152 1.00 2.04 N ATOM 552 CA VAL A 56 -3.335 17.621 0.690 1.00 33.13 C ATOM 553 C VAL A 56 -2.153 17.510 1.646 1.00 42.44 C ATOM 554 O VAL A 56 -1.456 16.495 1.674 1.00 53.32 O ATOM 555 CB VAL A 56 -2.811 17.957 -0.719 1.00 31.43 C ATOM 556 CG1 VAL A 56 -1.768 16.941 -1.158 1.00 14.15 C ATOM 557 CG2 VAL A 56 -3.961 18.017 -1.714 1.00 54.40 C ATOM 0 H VAL A 56 -4.469 19.373 0.489 1.00 2.04 H new ATOM 0 HA VAL A 56 -3.862 16.668 0.656 1.00 33.13 H new ATOM 0 HB VAL A 56 -2.336 18.938 -0.687 1.00 31.43 H new ATOM 0 HG11 VAL A 56 -1.410 17.195 -2.156 1.00 14.15 H new ATOM 0 HG12 VAL A 56 -0.932 16.952 -0.459 1.00 14.15 H new ATOM 0 HG13 VAL A 56 -2.214 15.946 -1.175 1.00 14.15 H new ATOM 0 HG21 VAL A 56 -3.573 18.255 -2.704 1.00 54.40 H new ATOM 0 HG22 VAL A 56 -4.466 17.052 -1.745 1.00 54.40 H new ATOM 0 HG23 VAL A 56 -4.669 18.787 -1.406 1.00 54.40 H new ATOM 567 N HIS A 57 -1.933 18.561 2.431 1.00 51.41 N ATOM 568 CA HIS A 57 -0.835 18.580 3.391 1.00 40.15 C ATOM 569 C HIS A 57 -1.288 18.049 4.747 1.00 32.12 C ATOM 570 O HIS A 57 -0.601 18.219 5.754 1.00 2.24 O ATOM 571 CB HIS A 57 -0.289 20.000 3.544 1.00 5.31 C ATOM 572 CG HIS A 57 -1.311 20.987 4.016 1.00 63.24 C ATOM 573 ND1 HIS A 57 -1.514 21.281 5.348 1.00 24.20 N ATOM 574 CD2 HIS A 57 -2.190 21.752 3.325 1.00 24.11 C ATOM 575 CE1 HIS A 57 -2.475 22.182 5.456 1.00 23.40 C ATOM 576 NE2 HIS A 57 -2.902 22.484 4.243 1.00 2.32 N ATOM 0 H HIS A 57 -2.500 19.409 2.421 1.00 51.41 H new ATOM 0 HA HIS A 57 -0.044 17.932 3.013 1.00 40.15 H new ATOM 0 HB2 HIS A 57 0.543 19.987 4.248 1.00 5.31 H new ATOM 0 HB3 HIS A 57 0.110 20.332 2.585 1.00 5.31 H new ATOM 0 HD2 HIS A 57 -2.309 21.781 2.252 1.00 24.11 H new ATOM 0 HE1 HIS A 57 -2.848 22.600 6.379 1.00 23.40 H new ATOM 0 HE2 HIS A 57 -3.641 23.152 4.024 1.00 2.32 H new ATOM 584 N PHE A 58 -2.451 17.404 4.766 1.00 2.54 N ATOM 585 CA PHE A 58 -2.998 16.849 5.999 1.00 32.34 C ATOM 586 C PHE A 58 -3.164 15.337 5.886 1.00 21.42 C ATOM 587 O PHE A 58 -3.087 14.617 6.883 1.00 1.22 O ATOM 588 CB PHE A 58 -4.344 17.500 6.323 1.00 44.13 C ATOM 589 CG PHE A 58 -4.367 18.199 7.652 1.00 63.33 C ATOM 590 CD1 PHE A 58 -3.894 17.567 8.790 1.00 34.41 C ATOM 591 CD2 PHE A 58 -4.864 19.488 7.764 1.00 41.43 C ATOM 592 CE1 PHE A 58 -3.914 18.206 10.015 1.00 33.51 C ATOM 593 CE2 PHE A 58 -4.886 20.132 8.985 1.00 24.23 C ATOM 594 CZ PHE A 58 -4.412 19.491 10.113 1.00 25.44 C ATOM 0 H PHE A 58 -3.032 17.253 3.942 1.00 2.54 H new ATOM 0 HA PHE A 58 -2.297 17.061 6.807 1.00 32.34 H new ATOM 0 HB2 PHE A 58 -4.590 18.217 5.540 1.00 44.13 H new ATOM 0 HB3 PHE A 58 -5.121 16.736 6.310 1.00 44.13 H new ATOM 0 HD1 PHE A 58 -3.505 16.562 8.719 1.00 34.41 H new ATOM 0 HD2 PHE A 58 -5.238 19.994 6.886 1.00 41.43 H new ATOM 0 HE1 PHE A 58 -3.541 17.702 10.894 1.00 33.51 H new ATOM 0 HE2 PHE A 58 -5.274 21.137 9.058 1.00 24.23 H new ATOM 0 HZ PHE A 58 -4.431 19.993 11.069 1.00 25.44 H new ATOM 604 N LEU A 59 -3.395 14.862 4.667 1.00 73.52 N ATOM 605 CA LEU A 59 -3.575 13.434 4.424 1.00 21.03 C ATOM 606 C LEU A 59 -2.430 12.630 5.031 1.00 4.40 C ATOM 607 O LEU A 59 -2.638 11.545 5.571 1.00 70.34 O ATOM 608 CB LEU A 59 -3.663 13.161 2.921 1.00 12.42 C ATOM 609 CG LEU A 59 -5.021 13.424 2.270 1.00 71.50 C ATOM 610 CD1 LEU A 59 -6.101 12.577 2.926 1.00 21.32 C ATOM 611 CD2 LEU A 59 -5.377 14.901 2.355 1.00 33.44 C ATOM 0 H LEU A 59 -3.462 15.444 3.832 1.00 73.52 H new ATOM 0 HA LEU A 59 -4.505 13.123 4.900 1.00 21.03 H new ATOM 0 HB2 LEU A 59 -2.916 13.773 2.416 1.00 12.42 H new ATOM 0 HB3 LEU A 59 -3.393 12.120 2.745 1.00 12.42 H new ATOM 0 HG LEU A 59 -4.957 13.145 1.218 1.00 71.50 H new ATOM 0 HD11 LEU A 59 -7.060 12.778 2.449 1.00 21.32 H new ATOM 0 HD12 LEU A 59 -5.854 11.521 2.814 1.00 21.32 H new ATOM 0 HD13 LEU A 59 -6.164 12.824 3.986 1.00 21.32 H new ATOM 0 HD21 LEU A 59 -6.347 15.069 1.887 1.00 33.44 H new ATOM 0 HD22 LEU A 59 -5.422 15.205 3.401 1.00 33.44 H new ATOM 0 HD23 LEU A 59 -4.618 15.489 1.839 1.00 33.44 H new ATOM 623 N GLY A 60 -1.220 13.173 4.942 1.00 54.22 N ATOM 624 CA GLY A 60 -0.059 12.493 5.489 1.00 72.21 C ATOM 625 C GLY A 60 0.274 12.956 6.893 1.00 1.35 C ATOM 626 O GLY A 60 1.431 13.237 7.203 1.00 11.54 O ATOM 0 H GLY A 60 -1.022 14.071 4.501 1.00 54.22 H new ATOM 0 HA2 GLY A 60 -0.241 11.418 5.498 1.00 72.21 H new ATOM 0 HA3 GLY A 60 0.799 12.666 4.839 1.00 72.21 H new ATOM 630 N SER A 61 -0.743 13.036 7.746 1.00 4.14 N ATOM 631 CA SER A 61 -0.553 13.472 9.124 1.00 1.23 C ATOM 632 C SER A 61 -1.792 13.180 9.962 1.00 33.14 C ATOM 633 O SER A 61 -1.700 12.619 11.053 1.00 43.52 O ATOM 634 CB SER A 61 -0.234 14.969 9.168 1.00 13.14 C ATOM 635 OG SER A 61 0.781 15.247 10.116 1.00 63.22 O ATOM 0 H SER A 61 -1.707 12.804 7.506 1.00 4.14 H new ATOM 0 HA SER A 61 0.286 12.916 9.543 1.00 1.23 H new ATOM 0 HB2 SER A 61 0.084 15.305 8.181 1.00 13.14 H new ATOM 0 HB3 SER A 61 -1.135 15.529 9.420 1.00 13.14 H new ATOM 0 HG SER A 61 0.967 16.209 10.123 1.00 63.22 H new ATOM 641 N ASN A 62 -2.954 13.566 9.445 1.00 31.22 N ATOM 642 CA ASN A 62 -4.215 13.346 10.145 1.00 31.45 C ATOM 643 C ASN A 62 -4.386 11.875 10.508 1.00 73.55 C ATOM 644 O ASN A 62 -3.579 11.030 10.119 1.00 54.32 O ATOM 645 CB ASN A 62 -5.389 13.810 9.281 1.00 13.43 C ATOM 646 CG ASN A 62 -6.281 14.802 10.002 1.00 23.14 C ATOM 647 OD1 ASN A 62 -7.293 14.294 10.695 1.00 61.15 O flip ATOM 648 ND2 ASN A 62 -6.061 16.012 9.938 1.00 20.24 N flip ATOM 0 H ASN A 62 -3.049 14.033 8.543 1.00 31.22 H new ATOM 0 HA ASN A 62 -4.198 13.929 11.066 1.00 31.45 H new ATOM 0 HB2 ASN A 62 -5.007 14.266 8.368 1.00 13.43 H new ATOM 0 HB3 ASN A 62 -5.980 12.945 8.981 1.00 13.43 H new ATOM 0 HD21 ASN A 62 -5.271 16.359 9.393 1.00 20.24 H new ATOM 0 HD22 ASN A 62 -6.668 16.668 10.430 1.00 20.24 H new ATOM 655 N VAL A 63 -5.443 11.574 11.257 1.00 25.41 N ATOM 656 CA VAL A 63 -5.721 10.204 11.672 1.00 4.52 C ATOM 657 C VAL A 63 -6.136 9.344 10.484 1.00 61.11 C ATOM 658 O VAL A 63 -5.669 8.216 10.329 1.00 32.03 O ATOM 659 CB VAL A 63 -6.831 10.156 12.738 1.00 61.31 C ATOM 660 CG1 VAL A 63 -8.103 10.806 12.216 1.00 74.22 C ATOM 661 CG2 VAL A 63 -7.093 8.722 13.170 1.00 12.02 C ATOM 0 H VAL A 63 -6.120 12.261 11.589 1.00 25.41 H new ATOM 0 HA VAL A 63 -4.799 9.809 12.099 1.00 4.52 H new ATOM 0 HB VAL A 63 -6.497 10.718 13.610 1.00 61.31 H new ATOM 0 HG11 VAL A 63 -8.876 10.762 12.984 1.00 74.22 H new ATOM 0 HG12 VAL A 63 -7.902 11.847 11.962 1.00 74.22 H new ATOM 0 HG13 VAL A 63 -8.444 10.275 11.327 1.00 74.22 H new ATOM 0 HG21 VAL A 63 -7.880 8.707 13.924 1.00 12.02 H new ATOM 0 HG22 VAL A 63 -7.405 8.133 12.307 1.00 12.02 H new ATOM 0 HG23 VAL A 63 -6.181 8.296 13.589 1.00 12.02 H new ATOM 671 N MET A 64 -7.014 9.885 9.646 1.00 61.20 N ATOM 672 CA MET A 64 -7.490 9.167 8.470 1.00 3.10 C ATOM 673 C MET A 64 -7.840 7.724 8.819 1.00 70.24 C ATOM 674 O MET A 64 -7.282 6.786 8.251 1.00 33.41 O ATOM 675 CB MET A 64 -6.431 9.194 7.365 1.00 12.44 C ATOM 676 CG MET A 64 -6.500 10.432 6.487 1.00 21.14 C ATOM 677 SD MET A 64 -7.346 10.129 4.924 1.00 63.40 S ATOM 678 CE MET A 64 -8.969 10.797 5.282 1.00 12.42 C ATOM 0 H MET A 64 -7.410 10.818 9.760 1.00 61.20 H new ATOM 0 HA MET A 64 -8.391 9.665 8.112 1.00 3.10 H new ATOM 0 HB2 MET A 64 -5.442 9.136 7.820 1.00 12.44 H new ATOM 0 HB3 MET A 64 -6.547 8.309 6.740 1.00 12.44 H new ATOM 0 HG2 MET A 64 -7.015 11.227 7.026 1.00 21.14 H new ATOM 0 HG3 MET A 64 -5.489 10.787 6.286 1.00 21.14 H new ATOM 0 HE1 MET A 64 -9.395 11.224 4.374 1.00 12.42 H new ATOM 0 HE2 MET A 64 -9.618 10.001 5.647 1.00 12.42 H new ATOM 0 HE3 MET A 64 -8.883 11.573 6.043 1.00 12.42 H new ATOM 688 N GLU A 65 -8.768 7.555 9.756 1.00 11.45 N ATOM 689 CA GLU A 65 -9.190 6.225 10.180 1.00 22.43 C ATOM 690 C GLU A 65 -10.544 5.866 9.575 1.00 24.51 C ATOM 691 O GLU A 65 -11.139 6.658 8.846 1.00 55.23 O ATOM 692 CB GLU A 65 -9.267 6.153 11.707 1.00 74.14 C ATOM 693 CG GLU A 65 -8.867 4.801 12.274 1.00 45.31 C ATOM 694 CD GLU A 65 -7.606 4.871 13.112 1.00 75.44 C ATOM 695 OE1 GLU A 65 -6.525 5.120 12.538 1.00 64.44 O ATOM 696 OE2 GLU A 65 -7.699 4.674 14.342 1.00 62.30 O ATOM 0 H GLU A 65 -9.241 8.321 10.235 1.00 11.45 H new ATOM 0 HA GLU A 65 -8.450 5.507 9.826 1.00 22.43 H new ATOM 0 HB2 GLU A 65 -8.621 6.921 12.132 1.00 74.14 H new ATOM 0 HB3 GLU A 65 -10.285 6.383 12.022 1.00 74.14 H new ATOM 0 HG2 GLU A 65 -9.682 4.411 12.883 1.00 45.31 H new ATOM 0 HG3 GLU A 65 -8.716 4.098 11.455 1.00 45.31 H new ATOM 703 N GLU A 66 -11.024 4.666 9.883 1.00 13.11 N ATOM 704 CA GLU A 66 -12.307 4.200 9.368 1.00 23.52 C ATOM 705 C GLU A 66 -13.414 5.200 9.685 1.00 74.04 C ATOM 706 O GLU A 66 -14.216 5.549 8.817 1.00 23.44 O ATOM 707 CB GLU A 66 -12.654 2.833 9.961 1.00 2.44 C ATOM 708 CG GLU A 66 -12.580 2.791 11.478 1.00 3.43 C ATOM 709 CD GLU A 66 -12.717 1.385 12.030 1.00 41.24 C ATOM 710 OE1 GLU A 66 -11.693 0.676 12.112 1.00 4.50 O ATOM 711 OE2 GLU A 66 -13.851 0.995 12.380 1.00 43.30 O ATOM 0 H GLU A 66 -10.544 3.998 10.487 1.00 13.11 H new ATOM 0 HA GLU A 66 -12.223 4.107 8.285 1.00 23.52 H new ATOM 0 HB2 GLU A 66 -13.660 2.555 9.647 1.00 2.44 H new ATOM 0 HB3 GLU A 66 -11.974 2.086 9.552 1.00 2.44 H new ATOM 0 HG2 GLU A 66 -11.630 3.214 11.804 1.00 3.43 H new ATOM 0 HG3 GLU A 66 -13.368 3.419 11.894 1.00 3.43 H new ATOM 718 N GLN A 67 -13.453 5.657 10.933 1.00 72.24 N ATOM 719 CA GLN A 67 -14.464 6.616 11.363 1.00 45.32 C ATOM 720 C GLN A 67 -14.284 7.953 10.653 1.00 64.44 C ATOM 721 O GLN A 67 -15.252 8.556 10.189 1.00 22.22 O ATOM 722 CB GLN A 67 -14.392 6.816 12.878 1.00 34.34 C ATOM 723 CG GLN A 67 -15.757 6.906 13.544 1.00 20.25 C ATOM 724 CD GLN A 67 -16.257 5.562 14.035 1.00 13.13 C ATOM 725 OE1 GLN A 67 -15.468 4.684 14.386 1.00 43.45 O ATOM 726 NE2 GLN A 67 -17.574 5.394 14.061 1.00 40.24 N ATOM 0 H GLN A 67 -12.797 5.379 11.663 1.00 72.24 H new ATOM 0 HA GLN A 67 -15.444 6.216 11.101 1.00 45.32 H new ATOM 0 HB2 GLN A 67 -13.835 5.990 13.319 1.00 34.34 H new ATOM 0 HB3 GLN A 67 -13.832 7.727 13.090 1.00 34.34 H new ATOM 0 HG2 GLN A 67 -15.702 7.598 14.384 1.00 20.25 H new ATOM 0 HG3 GLN A 67 -16.475 7.320 12.837 1.00 20.25 H new ATOM 0 HE21 GLN A 67 -18.190 6.149 13.761 1.00 40.24 H new ATOM 0 HE22 GLN A 67 -17.969 4.510 14.381 1.00 40.24 H new ATOM 735 N ASP A 68 -13.040 8.410 10.570 1.00 4.04 N ATOM 736 CA ASP A 68 -12.732 9.677 9.915 1.00 33.33 C ATOM 737 C ASP A 68 -13.340 9.726 8.517 1.00 4.50 C ATOM 738 O ASP A 68 -13.888 10.748 8.103 1.00 73.34 O ATOM 739 CB ASP A 68 -11.219 9.880 9.835 1.00 2.30 C ATOM 740 CG ASP A 68 -10.824 11.341 9.920 1.00 73.53 C ATOM 741 OD1 ASP A 68 -11.731 12.195 10.020 1.00 32.30 O ATOM 742 OD2 ASP A 68 -9.611 11.631 9.888 1.00 64.33 O ATOM 0 H ASP A 68 -12.228 7.922 10.948 1.00 4.04 H new ATOM 0 HA ASP A 68 -13.166 10.481 10.509 1.00 33.33 H new ATOM 0 HB2 ASP A 68 -10.739 9.329 10.644 1.00 2.30 H new ATOM 0 HB3 ASP A 68 -10.848 9.461 8.900 1.00 2.30 H new ATOM 747 N LEU A 69 -13.238 8.617 7.794 1.00 54.14 N ATOM 748 CA LEU A 69 -13.776 8.534 6.440 1.00 21.05 C ATOM 749 C LEU A 69 -15.300 8.489 6.463 1.00 72.33 C ATOM 750 O LEU A 69 -15.960 8.989 5.551 1.00 32.02 O ATOM 751 CB LEU A 69 -13.228 7.295 5.728 1.00 63.04 C ATOM 752 CG LEU A 69 -11.722 7.062 5.848 1.00 52.11 C ATOM 753 CD1 LEU A 69 -11.432 5.603 6.162 1.00 43.12 C ATOM 754 CD2 LEU A 69 -11.013 7.486 4.570 1.00 20.54 C ATOM 0 H LEU A 69 -12.788 7.762 8.122 1.00 54.14 H new ATOM 0 HA LEU A 69 -13.465 9.426 5.895 1.00 21.05 H new ATOM 0 HB2 LEU A 69 -13.743 6.418 6.120 1.00 63.04 H new ATOM 0 HB3 LEU A 69 -13.481 7.367 4.670 1.00 63.04 H new ATOM 0 HG LEU A 69 -11.343 7.671 6.669 1.00 52.11 H new ATOM 0 HD11 LEU A 69 -10.355 5.456 6.244 1.00 43.12 H new ATOM 0 HD12 LEU A 69 -11.908 5.332 7.104 1.00 43.12 H new ATOM 0 HD13 LEU A 69 -11.825 4.974 5.363 1.00 43.12 H new ATOM 0 HD21 LEU A 69 -9.942 7.313 4.674 1.00 20.54 H new ATOM 0 HD22 LEU A 69 -11.395 6.904 3.732 1.00 20.54 H new ATOM 0 HD23 LEU A 69 -11.193 8.545 4.388 1.00 20.54 H new ATOM 766 N ARG A 70 -15.854 7.890 7.512 1.00 23.24 N ATOM 767 CA ARG A 70 -17.301 7.783 7.654 1.00 72.12 C ATOM 768 C ARG A 70 -17.916 9.134 8.003 1.00 55.23 C ATOM 769 O ARG A 70 -18.994 9.481 7.518 1.00 53.31 O ATOM 770 CB ARG A 70 -17.654 6.756 8.731 1.00 3.23 C ATOM 771 CG ARG A 70 -19.137 6.430 8.800 1.00 42.20 C ATOM 772 CD ARG A 70 -19.373 4.935 8.943 1.00 62.45 C ATOM 773 NE ARG A 70 -20.598 4.507 8.272 1.00 4.14 N ATOM 774 CZ ARG A 70 -21.180 3.332 8.483 1.00 70.41 C ATOM 775 NH1 ARG A 70 -20.650 2.471 9.341 1.00 24.21 N ATOM 776 NH2 ARG A 70 -22.293 3.016 7.834 1.00 34.32 N ATOM 0 H ARG A 70 -15.323 7.472 8.276 1.00 23.24 H new ATOM 0 HA ARG A 70 -17.711 7.454 6.699 1.00 72.12 H new ATOM 0 HB2 ARG A 70 -17.097 5.838 8.542 1.00 3.23 H new ATOM 0 HB3 ARG A 70 -17.328 7.132 9.701 1.00 3.23 H new ATOM 0 HG2 ARG A 70 -19.587 6.953 9.644 1.00 42.20 H new ATOM 0 HG3 ARG A 70 -19.633 6.793 7.900 1.00 42.20 H new ATOM 0 HD2 ARG A 70 -18.524 4.393 8.527 1.00 62.45 H new ATOM 0 HD3 ARG A 70 -19.430 4.677 10.000 1.00 62.45 H new ATOM 0 HE ARG A 70 -21.030 5.146 7.605 1.00 4.14 H new ATOM 0 HH11 ARG A 70 -19.794 2.711 9.841 1.00 24.21 H new ATOM 0 HH12 ARG A 70 -21.099 1.569 9.501 1.00 24.21 H new ATOM 0 HH21 ARG A 70 -22.702 3.676 7.172 1.00 34.32 H new ATOM 0 HH22 ARG A 70 -22.739 2.113 7.997 1.00 34.32 H new ATOM 790 N ASP A 71 -17.224 9.893 8.846 1.00 53.33 N ATOM 791 CA ASP A 71 -17.701 11.207 9.259 1.00 60.01 C ATOM 792 C ASP A 71 -17.782 12.156 8.067 1.00 72.41 C ATOM 793 O ASP A 71 -18.700 12.971 7.972 1.00 71.35 O ATOM 794 CB ASP A 71 -16.782 11.793 10.332 1.00 14.22 C ATOM 795 CG ASP A 71 -17.204 13.185 10.760 1.00 62.44 C ATOM 796 OD1 ASP A 71 -16.907 14.148 10.021 1.00 31.13 O ATOM 797 OD2 ASP A 71 -17.830 13.311 11.832 1.00 72.31 O ATOM 0 H ASP A 71 -16.331 9.620 9.256 1.00 53.33 H new ATOM 0 HA ASP A 71 -18.702 11.088 9.674 1.00 60.01 H new ATOM 0 HB2 ASP A 71 -16.777 11.135 11.201 1.00 14.22 H new ATOM 0 HB3 ASP A 71 -15.761 11.827 9.952 1.00 14.22 H new ATOM 802 N ILE A 72 -16.815 12.045 7.163 1.00 1.12 N ATOM 803 CA ILE A 72 -16.777 12.892 5.978 1.00 75.31 C ATOM 804 C ILE A 72 -17.771 12.412 4.926 1.00 44.42 C ATOM 805 O ILE A 72 -18.023 13.098 3.935 1.00 12.52 O ATOM 806 CB ILE A 72 -15.368 12.931 5.357 1.00 24.03 C ATOM 807 CG1 ILE A 72 -14.904 11.515 5.005 1.00 55.23 C ATOM 808 CG2 ILE A 72 -14.387 13.593 6.313 1.00 63.04 C ATOM 809 CD1 ILE A 72 -13.577 11.478 4.281 1.00 0.34 C ATOM 0 H ILE A 72 -16.047 11.377 7.229 1.00 1.12 H new ATOM 0 HA ILE A 72 -17.050 13.897 6.301 1.00 75.31 H new ATOM 0 HB ILE A 72 -15.406 13.520 4.440 1.00 24.03 H new ATOM 0 HG12 ILE A 72 -14.826 10.929 5.921 1.00 55.23 H new ATOM 0 HG13 ILE A 72 -15.661 11.037 4.384 1.00 55.23 H new ATOM 0 HG21 ILE A 72 -13.396 13.613 5.861 1.00 63.04 H new ATOM 0 HG22 ILE A 72 -14.712 14.612 6.520 1.00 63.04 H new ATOM 0 HG23 ILE A 72 -14.349 13.028 7.244 1.00 63.04 H new ATOM 0 HD11 ILE A 72 -13.310 10.444 4.063 1.00 0.34 H new ATOM 0 HD12 ILE A 72 -13.656 12.037 3.348 1.00 0.34 H new ATOM 0 HD13 ILE A 72 -12.807 11.927 4.909 1.00 0.34 H new ATOM 821 N GLY A 73 -18.334 11.228 5.149 1.00 1.12 N ATOM 822 CA GLY A 73 -19.296 10.677 4.213 1.00 1.33 C ATOM 823 C GLY A 73 -18.887 9.311 3.699 1.00 11.10 C ATOM 824 O GLY A 73 -19.726 8.427 3.530 1.00 73.00 O ATOM 0 H GLY A 73 -18.141 10.641 5.961 1.00 1.12 H new ATOM 0 HA2 GLY A 73 -20.269 10.603 4.698 1.00 1.33 H new ATOM 0 HA3 GLY A 73 -19.411 11.359 3.371 1.00 1.33 H new ATOM 828 N ILE A 74 -17.594 9.138 3.447 1.00 51.04 N ATOM 829 CA ILE A 74 -17.075 7.871 2.948 1.00 31.22 C ATOM 830 C ILE A 74 -17.376 6.734 3.918 1.00 75.21 C ATOM 831 O ILE A 74 -16.658 6.533 4.897 1.00 30.33 O ATOM 832 CB ILE A 74 -15.554 7.939 2.710 1.00 44.54 C ATOM 833 CG1 ILE A 74 -15.206 9.145 1.835 1.00 61.11 C ATOM 834 CG2 ILE A 74 -15.061 6.650 2.068 1.00 22.03 C ATOM 835 CD1 ILE A 74 -13.727 9.274 1.546 1.00 70.13 C ATOM 0 H ILE A 74 -16.886 9.860 3.580 1.00 51.04 H new ATOM 0 HA ILE A 74 -17.574 7.678 1.999 1.00 31.22 H new ATOM 0 HB ILE A 74 -15.055 8.057 3.672 1.00 44.54 H new ATOM 0 HG12 ILE A 74 -15.747 9.068 0.892 1.00 61.11 H new ATOM 0 HG13 ILE A 74 -15.552 10.053 2.328 1.00 61.11 H new ATOM 0 HG21 ILE A 74 -13.985 6.713 1.906 1.00 22.03 H new ATOM 0 HG22 ILE A 74 -15.281 5.809 2.726 1.00 22.03 H new ATOM 0 HG23 ILE A 74 -15.564 6.504 1.112 1.00 22.03 H new ATOM 0 HD11 ILE A 74 -13.553 10.150 0.921 1.00 70.13 H new ATOM 0 HD12 ILE A 74 -13.181 9.383 2.483 1.00 70.13 H new ATOM 0 HD13 ILE A 74 -13.379 8.382 1.025 1.00 70.13 H new ATOM 847 N SER A 75 -18.442 5.991 3.637 1.00 25.45 N ATOM 848 CA SER A 75 -18.841 4.875 4.487 1.00 13.40 C ATOM 849 C SER A 75 -18.730 3.553 3.733 1.00 74.40 C ATOM 850 O SER A 75 -19.080 2.495 4.257 1.00 20.24 O ATOM 851 CB SER A 75 -20.273 5.071 4.986 1.00 21.25 C ATOM 852 OG SER A 75 -21.194 5.063 3.909 1.00 33.10 O ATOM 0 H SER A 75 -19.045 6.142 2.828 1.00 25.45 H new ATOM 0 HA SER A 75 -18.168 4.844 5.343 1.00 13.40 H new ATOM 0 HB2 SER A 75 -20.527 4.280 5.692 1.00 21.25 H new ATOM 0 HB3 SER A 75 -20.347 6.015 5.525 1.00 21.25 H new ATOM 0 HG SER A 75 -22.102 5.188 4.255 1.00 33.10 H new ATOM 858 N ASP A 76 -18.241 3.621 2.500 1.00 53.52 N ATOM 859 CA ASP A 76 -18.082 2.431 1.672 1.00 32.34 C ATOM 860 C ASP A 76 -16.737 1.760 1.937 1.00 34.05 C ATOM 861 O ASP A 76 -15.753 2.406 2.297 1.00 20.20 O ATOM 862 CB ASP A 76 -18.201 2.793 0.192 1.00 33.23 C ATOM 863 CG ASP A 76 -19.561 2.445 -0.382 1.00 62.33 C ATOM 864 OD1 ASP A 76 -20.560 2.533 0.364 1.00 35.40 O ATOM 865 OD2 ASP A 76 -19.628 2.084 -1.576 1.00 10.22 O ATOM 0 H ASP A 76 -17.947 4.489 2.051 1.00 53.52 H new ATOM 0 HA ASP A 76 -18.876 1.730 1.931 1.00 32.34 H new ATOM 0 HB2 ASP A 76 -18.019 3.860 0.066 1.00 33.23 H new ATOM 0 HB3 ASP A 76 -17.428 2.270 -0.370 1.00 33.23 H new ATOM 870 N PRO A 77 -16.694 0.431 1.758 1.00 11.41 N ATOM 871 CA PRO A 77 -15.476 -0.356 1.972 1.00 74.34 C ATOM 872 C PRO A 77 -14.412 -0.079 0.915 1.00 3.05 C ATOM 873 O PRO A 77 -13.241 0.121 1.239 1.00 54.31 O ATOM 874 CB PRO A 77 -15.967 -1.803 1.871 1.00 62.34 C ATOM 875 CG PRO A 77 -17.188 -1.729 1.021 1.00 3.44 C ATOM 876 CD PRO A 77 -17.828 -0.404 1.330 1.00 12.32 C ATOM 0 HA PRO A 77 -14.999 -0.118 2.923 1.00 74.34 H new ATOM 0 HB2 PRO A 77 -15.211 -2.447 1.423 1.00 62.34 H new ATOM 0 HB3 PRO A 77 -16.194 -2.214 2.855 1.00 62.34 H new ATOM 0 HG2 PRO A 77 -16.933 -1.802 -0.036 1.00 3.44 H new ATOM 0 HG3 PRO A 77 -17.868 -2.552 1.242 1.00 3.44 H new ATOM 0 HD2 PRO A 77 -18.328 0.014 0.456 1.00 12.32 H new ATOM 0 HD3 PRO A 77 -18.579 -0.494 2.114 1.00 12.32 H new ATOM 884 N GLN A 78 -14.828 -0.068 -0.347 1.00 22.03 N ATOM 885 CA GLN A 78 -13.909 0.185 -1.451 1.00 20.20 C ATOM 886 C GLN A 78 -13.517 1.658 -1.507 1.00 31.22 C ATOM 887 O GLN A 78 -12.630 2.046 -2.267 1.00 34.23 O ATOM 888 CB GLN A 78 -14.544 -0.238 -2.778 1.00 23.11 C ATOM 889 CG GLN A 78 -15.885 0.424 -3.047 1.00 52.33 C ATOM 890 CD GLN A 78 -17.038 -0.559 -3.009 1.00 11.41 C ATOM 891 OE1 GLN A 78 -17.865 -0.528 -2.096 1.00 41.05 O ATOM 892 NE2 GLN A 78 -17.102 -1.437 -4.002 1.00 41.45 N ATOM 0 H GLN A 78 -15.794 -0.231 -0.631 1.00 22.03 H new ATOM 0 HA GLN A 78 -13.008 -0.405 -1.283 1.00 20.20 H new ATOM 0 HB2 GLN A 78 -13.860 0.002 -3.592 1.00 23.11 H new ATOM 0 HB3 GLN A 78 -14.675 -1.320 -2.780 1.00 23.11 H new ATOM 0 HG2 GLN A 78 -16.055 1.206 -2.307 1.00 52.33 H new ATOM 0 HG3 GLN A 78 -15.858 0.909 -4.023 1.00 52.33 H new ATOM 0 HE21 GLN A 78 -16.396 -1.427 -4.738 1.00 41.45 H new ATOM 0 HE22 GLN A 78 -17.858 -2.122 -4.029 1.00 41.45 H new ATOM 901 N HIS A 79 -14.185 2.473 -0.697 1.00 40.31 N ATOM 902 CA HIS A 79 -13.907 3.904 -0.655 1.00 53.12 C ATOM 903 C HIS A 79 -13.145 4.272 0.615 1.00 14.42 C ATOM 904 O HIS A 79 -12.515 5.328 0.688 1.00 71.44 O ATOM 905 CB HIS A 79 -15.209 4.701 -0.731 1.00 4.55 C ATOM 906 CG HIS A 79 -15.954 4.512 -2.017 1.00 33.05 C ATOM 907 ND1 HIS A 79 -17.108 5.200 -2.327 1.00 23.33 N ATOM 908 CD2 HIS A 79 -15.702 3.707 -3.075 1.00 44.31 C ATOM 909 CE1 HIS A 79 -17.534 4.824 -3.520 1.00 34.04 C ATOM 910 NE2 HIS A 79 -16.698 3.919 -3.995 1.00 70.41 N ATOM 0 H HIS A 79 -14.922 2.167 -0.061 1.00 40.31 H new ATOM 0 HA HIS A 79 -13.287 4.154 -1.516 1.00 53.12 H new ATOM 0 HB2 HIS A 79 -15.853 4.409 0.098 1.00 4.55 H new ATOM 0 HB3 HIS A 79 -14.985 5.760 -0.603 1.00 4.55 H new ATOM 0 HD2 HIS A 79 -14.871 3.024 -3.177 1.00 44.31 H new ATOM 0 HE1 HIS A 79 -18.416 5.194 -4.021 1.00 34.04 H new ATOM 0 HE2 HIS A 79 -16.779 3.453 -4.899 1.00 70.41 H new ATOM 918 N ARG A 80 -13.209 3.397 1.612 1.00 4.22 N ATOM 919 CA ARG A 80 -12.526 3.631 2.879 1.00 30.13 C ATOM 920 C ARG A 80 -11.095 3.105 2.830 1.00 13.34 C ATOM 921 O ARG A 80 -10.164 3.769 3.287 1.00 23.11 O ATOM 922 CB ARG A 80 -13.288 2.960 4.024 1.00 5.54 C ATOM 923 CG ARG A 80 -14.096 3.932 4.870 1.00 32.10 C ATOM 924 CD ARG A 80 -14.267 3.423 6.292 1.00 61.34 C ATOM 925 NE ARG A 80 -14.813 2.068 6.328 1.00 63.42 N ATOM 926 CZ ARG A 80 -16.109 1.795 6.224 1.00 71.04 C ATOM 927 NH1 ARG A 80 -16.987 2.778 6.081 1.00 64.32 N ATOM 928 NH2 ARG A 80 -16.527 0.537 6.265 1.00 51.11 N ATOM 0 H ARG A 80 -13.727 2.519 1.568 1.00 4.22 H new ATOM 0 HA ARG A 80 -12.494 4.707 3.053 1.00 30.13 H new ATOM 0 HB2 ARG A 80 -13.959 2.207 3.611 1.00 5.54 H new ATOM 0 HB3 ARG A 80 -12.578 2.437 4.665 1.00 5.54 H new ATOM 0 HG2 ARG A 80 -13.599 4.902 4.887 1.00 32.10 H new ATOM 0 HG3 ARG A 80 -15.075 4.084 4.416 1.00 32.10 H new ATOM 0 HD2 ARG A 80 -13.303 3.439 6.801 1.00 61.34 H new ATOM 0 HD3 ARG A 80 -14.928 4.095 6.840 1.00 61.34 H new ATOM 0 HE ARG A 80 -14.164 1.289 6.439 1.00 63.42 H new ATOM 0 HH11 ARG A 80 -16.668 3.746 6.051 1.00 64.32 H new ATOM 0 HH12 ARG A 80 -17.982 2.566 6.001 1.00 64.32 H new ATOM 0 HH21 ARG A 80 -15.853 -0.221 6.376 1.00 51.11 H new ATOM 0 HH22 ARG A 80 -17.522 0.327 6.185 1.00 51.11 H new ATOM 942 N ARG A 81 -10.927 1.909 2.276 1.00 52.33 N ATOM 943 CA ARG A 81 -9.609 1.295 2.169 1.00 13.14 C ATOM 944 C ARG A 81 -8.765 1.999 1.111 1.00 31.35 C ATOM 945 O ARG A 81 -7.550 2.135 1.259 1.00 21.33 O ATOM 946 CB ARG A 81 -9.742 -0.190 1.827 1.00 64.45 C ATOM 947 CG ARG A 81 -9.569 -1.109 3.025 1.00 51.20 C ATOM 948 CD ARG A 81 -8.158 -1.673 3.095 1.00 20.30 C ATOM 949 NE ARG A 81 -8.132 -3.012 3.677 1.00 44.34 N ATOM 950 CZ ARG A 81 -7.014 -3.689 3.912 1.00 62.31 C ATOM 951 NH1 ARG A 81 -5.837 -3.156 3.618 1.00 63.52 N ATOM 952 NH2 ARG A 81 -7.073 -4.904 4.444 1.00 72.44 N ATOM 0 H ARG A 81 -11.687 1.346 1.894 1.00 52.33 H new ATOM 0 HA ARG A 81 -9.109 1.396 3.132 1.00 13.14 H new ATOM 0 HB2 ARG A 81 -10.722 -0.366 1.384 1.00 64.45 H new ATOM 0 HB3 ARG A 81 -9.000 -0.448 1.072 1.00 64.45 H new ATOM 0 HG2 ARG A 81 -9.789 -0.560 3.941 1.00 51.20 H new ATOM 0 HG3 ARG A 81 -10.287 -1.927 2.964 1.00 51.20 H new ATOM 0 HD2 ARG A 81 -7.730 -1.705 2.093 1.00 20.30 H new ATOM 0 HD3 ARG A 81 -7.531 -1.008 3.688 1.00 20.30 H new ATOM 0 HE ARG A 81 -9.021 -3.451 3.916 1.00 44.34 H new ATOM 0 HH11 ARG A 81 -5.788 -2.223 3.210 1.00 63.52 H new ATOM 0 HH12 ARG A 81 -4.980 -3.679 3.800 1.00 63.52 H new ATOM 0 HH21 ARG A 81 -7.977 -5.317 4.672 1.00 72.44 H new ATOM 0 HH22 ARG A 81 -6.214 -5.424 4.624 1.00 72.44 H new ATOM 966 N LYS A 82 -9.416 2.443 0.041 1.00 13.53 N ATOM 967 CA LYS A 82 -8.727 3.133 -1.043 1.00 64.41 C ATOM 968 C LYS A 82 -8.206 4.490 -0.580 1.00 20.04 C ATOM 969 O LYS A 82 -7.061 4.851 -0.849 1.00 33.00 O ATOM 970 CB LYS A 82 -9.666 3.315 -2.238 1.00 4.21 C ATOM 971 CG LYS A 82 -8.960 3.257 -3.581 1.00 41.51 C ATOM 972 CD LYS A 82 -9.620 2.258 -4.515 1.00 45.43 C ATOM 973 CE LYS A 82 -9.345 0.825 -4.084 1.00 33.41 C ATOM 974 NZ LYS A 82 -10.595 0.017 -4.014 1.00 53.50 N ATOM 0 H LYS A 82 -10.421 2.337 -0.099 1.00 13.53 H new ATOM 0 HA LYS A 82 -7.877 2.522 -1.347 1.00 64.41 H new ATOM 0 HB2 LYS A 82 -10.434 2.542 -2.207 1.00 4.21 H new ATOM 0 HB3 LYS A 82 -10.176 4.274 -2.146 1.00 4.21 H new ATOM 0 HG2 LYS A 82 -8.968 4.246 -4.040 1.00 41.51 H new ATOM 0 HG3 LYS A 82 -7.916 2.983 -3.432 1.00 41.51 H new ATOM 0 HD2 LYS A 82 -10.696 2.433 -4.535 1.00 45.43 H new ATOM 0 HD3 LYS A 82 -9.253 2.410 -5.530 1.00 45.43 H new ATOM 0 HE2 LYS A 82 -8.652 0.361 -4.786 1.00 33.41 H new ATOM 0 HE3 LYS A 82 -8.858 0.826 -3.109 1.00 33.41 H new ATOM 0 HZ1 LYS A 82 -10.393 -0.896 -3.558 1.00 53.50 H new ATOM 0 HZ2 LYS A 82 -11.310 0.530 -3.460 1.00 53.50 H new ATOM 0 HZ3 LYS A 82 -10.956 -0.148 -4.975 1.00 53.50 H new ATOM 988 N LEU A 83 -9.055 5.237 0.119 1.00 25.51 N ATOM 989 CA LEU A 83 -8.680 6.554 0.621 1.00 70.13 C ATOM 990 C LEU A 83 -7.610 6.440 1.702 1.00 75.12 C ATOM 991 O LEU A 83 -6.862 7.386 1.953 1.00 34.51 O ATOM 992 CB LEU A 83 -9.908 7.278 1.176 1.00 44.33 C ATOM 993 CG LEU A 83 -9.963 8.787 0.934 1.00 35.54 C ATOM 994 CD1 LEU A 83 -11.006 9.121 -0.121 1.00 35.52 C ATOM 995 CD2 LEU A 83 -10.258 9.524 2.232 1.00 61.21 C ATOM 0 H LEU A 83 -10.007 4.953 0.350 1.00 25.51 H new ATOM 0 HA LEU A 83 -8.271 7.130 -0.209 1.00 70.13 H new ATOM 0 HB2 LEU A 83 -10.799 6.827 0.739 1.00 44.33 H new ATOM 0 HB3 LEU A 83 -9.955 7.100 2.250 1.00 44.33 H new ATOM 0 HG LEU A 83 -8.990 9.113 0.568 1.00 35.54 H new ATOM 0 HD11 LEU A 83 -11.031 10.199 -0.280 1.00 35.52 H new ATOM 0 HD12 LEU A 83 -10.750 8.622 -1.056 1.00 35.52 H new ATOM 0 HD13 LEU A 83 -11.986 8.781 0.215 1.00 35.52 H new ATOM 0 HD21 LEU A 83 -10.294 10.597 2.041 1.00 61.21 H new ATOM 0 HD22 LEU A 83 -11.218 9.194 2.628 1.00 61.21 H new ATOM 0 HD23 LEU A 83 -9.474 9.310 2.958 1.00 61.21 H new ATOM 1007 N LEU A 84 -7.543 5.277 2.340 1.00 52.43 N ATOM 1008 CA LEU A 84 -6.563 5.038 3.394 1.00 3.44 C ATOM 1009 C LEU A 84 -5.256 4.508 2.812 1.00 72.44 C ATOM 1010 O LEU A 84 -4.181 4.733 3.369 1.00 40.35 O ATOM 1011 CB LEU A 84 -7.118 4.046 4.418 1.00 62.31 C ATOM 1012 CG LEU A 84 -7.529 4.635 5.768 1.00 2.22 C ATOM 1013 CD1 LEU A 84 -8.319 5.919 5.572 1.00 61.53 C ATOM 1014 CD2 LEU A 84 -8.339 3.625 6.566 1.00 42.04 C ATOM 0 H LEU A 84 -8.155 4.485 2.146 1.00 52.43 H new ATOM 0 HA LEU A 84 -6.360 5.987 3.890 1.00 3.44 H new ATOM 0 HB2 LEU A 84 -7.985 3.550 3.981 1.00 62.31 H new ATOM 0 HB3 LEU A 84 -6.366 3.277 4.594 1.00 62.31 H new ATOM 0 HG LEU A 84 -6.625 4.871 6.330 1.00 2.22 H new ATOM 0 HD11 LEU A 84 -8.603 6.323 6.544 1.00 61.53 H new ATOM 0 HD12 LEU A 84 -7.705 6.647 5.041 1.00 61.53 H new ATOM 0 HD13 LEU A 84 -9.217 5.709 4.990 1.00 61.53 H new ATOM 0 HD21 LEU A 84 -8.623 4.061 7.524 1.00 42.04 H new ATOM 0 HD22 LEU A 84 -9.237 3.357 6.009 1.00 42.04 H new ATOM 0 HD23 LEU A 84 -7.739 2.732 6.738 1.00 42.04 H new ATOM 1026 N GLN A 85 -5.356 3.803 1.690 1.00 74.24 N ATOM 1027 CA GLN A 85 -4.182 3.243 1.032 1.00 44.01 C ATOM 1028 C GLN A 85 -3.459 4.305 0.210 1.00 32.52 C ATOM 1029 O GLN A 85 -2.232 4.379 0.216 1.00 55.32 O ATOM 1030 CB GLN A 85 -4.584 2.072 0.134 1.00 61.43 C ATOM 1031 CG GLN A 85 -3.490 1.029 -0.033 1.00 71.24 C ATOM 1032 CD GLN A 85 -4.041 -0.366 -0.247 1.00 43.33 C ATOM 1033 OE1 GLN A 85 -5.075 -0.731 0.312 1.00 34.44 O ATOM 1034 NE2 GLN A 85 -3.350 -1.156 -1.062 1.00 23.34 N ATOM 0 H GLN A 85 -6.238 3.606 1.218 1.00 74.24 H new ATOM 0 HA GLN A 85 -3.502 2.883 1.804 1.00 44.01 H new ATOM 0 HB2 GLN A 85 -5.470 1.593 0.551 1.00 61.43 H new ATOM 0 HB3 GLN A 85 -4.861 2.456 -0.848 1.00 61.43 H new ATOM 0 HG2 GLN A 85 -2.861 1.301 -0.880 1.00 71.24 H new ATOM 0 HG3 GLN A 85 -2.853 1.032 0.851 1.00 71.24 H new ATOM 0 HE21 GLN A 85 -2.498 -0.812 -1.504 1.00 23.34 H new ATOM 0 HE22 GLN A 85 -3.672 -2.106 -1.245 1.00 23.34 H new ATOM 1043 N ALA A 86 -4.231 5.124 -0.497 1.00 13.42 N ATOM 1044 CA ALA A 86 -3.664 6.183 -1.324 1.00 23.11 C ATOM 1045 C ALA A 86 -3.183 7.350 -0.467 1.00 41.35 C ATOM 1046 O ALA A 86 -2.383 8.172 -0.914 1.00 54.52 O ATOM 1047 CB ALA A 86 -4.687 6.661 -2.344 1.00 11.45 C ATOM 0 H ALA A 86 -5.250 5.075 -0.514 1.00 13.42 H new ATOM 0 HA ALA A 86 -2.803 5.775 -1.853 1.00 23.11 H new ATOM 0 HB1 ALA A 86 -4.250 7.451 -2.954 1.00 11.45 H new ATOM 0 HB2 ALA A 86 -4.980 5.828 -2.984 1.00 11.45 H new ATOM 0 HB3 ALA A 86 -5.565 7.046 -1.826 1.00 11.45 H new ATOM 1053 N ALA A 87 -3.677 7.417 0.765 1.00 50.32 N ATOM 1054 CA ALA A 87 -3.296 8.482 1.683 1.00 1.44 C ATOM 1055 C ALA A 87 -1.996 8.146 2.406 1.00 72.32 C ATOM 1056 O ALA A 87 -1.111 8.993 2.537 1.00 20.43 O ATOM 1057 CB ALA A 87 -4.410 8.735 2.689 1.00 23.42 C ATOM 0 H ALA A 87 -4.342 6.746 1.150 1.00 50.32 H new ATOM 0 HA ALA A 87 -3.133 9.389 1.100 1.00 1.44 H new ATOM 0 HB1 ALA A 87 -4.112 9.533 3.369 1.00 23.42 H new ATOM 0 HB2 ALA A 87 -5.317 9.028 2.161 1.00 23.42 H new ATOM 0 HB3 ALA A 87 -4.599 7.825 3.259 1.00 23.42 H new ATOM 1063 N ARG A 88 -1.887 6.907 2.872 1.00 40.04 N ATOM 1064 CA ARG A 88 -0.695 6.460 3.583 1.00 15.24 C ATOM 1065 C ARG A 88 0.451 6.196 2.611 1.00 1.23 C ATOM 1066 O ARG A 88 1.618 6.181 3.001 1.00 31.43 O ATOM 1067 CB ARG A 88 -0.998 5.193 4.386 1.00 34.33 C ATOM 1068 CG ARG A 88 -1.108 5.433 5.883 1.00 20.20 C ATOM 1069 CD ARG A 88 -2.510 5.137 6.393 1.00 33.11 C ATOM 1070 NE ARG A 88 -2.492 4.534 7.723 1.00 14.11 N ATOM 1071 CZ ARG A 88 -3.510 3.850 8.233 1.00 23.21 C ATOM 1072 NH1 ARG A 88 -4.621 3.683 7.528 1.00 42.15 N ATOM 1073 NH2 ARG A 88 -3.419 3.331 9.451 1.00 35.20 N ATOM 0 H ARG A 88 -2.610 6.194 2.770 1.00 40.04 H new ATOM 0 HA ARG A 88 -0.393 7.253 4.268 1.00 15.24 H new ATOM 0 HB2 ARG A 88 -1.931 4.760 4.026 1.00 34.33 H new ATOM 0 HB3 ARG A 88 -0.214 4.459 4.201 1.00 34.33 H new ATOM 0 HG2 ARG A 88 -0.389 4.804 6.407 1.00 20.20 H new ATOM 0 HG3 ARG A 88 -0.849 6.468 6.107 1.00 20.20 H new ATOM 0 HD2 ARG A 88 -3.088 6.061 6.421 1.00 33.11 H new ATOM 0 HD3 ARG A 88 -3.015 4.466 5.698 1.00 33.11 H new ATOM 0 HE ARG A 88 -1.652 4.644 8.291 1.00 14.11 H new ATOM 0 HH11 ARG A 88 -4.695 4.080 6.592 1.00 42.15 H new ATOM 0 HH12 ARG A 88 -5.401 3.157 7.922 1.00 42.15 H new ATOM 0 HH21 ARG A 88 -2.567 3.457 9.997 1.00 35.20 H new ATOM 0 HH22 ARG A 88 -4.202 2.806 9.841 1.00 35.20 H new ATOM 1087 N SER A 89 0.109 5.989 1.343 1.00 60.43 N ATOM 1088 CA SER A 89 1.108 5.721 0.315 1.00 31.34 C ATOM 1089 C SER A 89 1.877 6.991 -0.037 1.00 64.31 C ATOM 1090 O SER A 89 2.865 6.949 -0.773 1.00 22.54 O ATOM 1091 CB SER A 89 0.442 5.151 -0.938 1.00 41.01 C ATOM 1092 OG SER A 89 1.345 5.127 -2.029 1.00 40.14 O ATOM 0 H SER A 89 -0.853 6.002 1.003 1.00 60.43 H new ATOM 0 HA SER A 89 1.811 4.987 0.709 1.00 31.34 H new ATOM 0 HB2 SER A 89 0.084 4.142 -0.736 1.00 41.01 H new ATOM 0 HB3 SER A 89 -0.429 5.753 -1.196 1.00 41.01 H new ATOM 0 HG SER A 89 2.170 5.595 -1.781 1.00 40.14 H new