USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=9 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= -0.107 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.169 K(o=-0.17,f=-1.2) USER MOD Single : A 43 GLN :FLIP amide:sc= -0.786 F(o=-2,f=-0.79) USER MOD Single : A 44 TYR OH : rot -41:sc= 0.788 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= -3.89! C(o=-3.9!,f=-4.2!) USER MOD Single : A 57 HIS : no HD1:sc= -0.26 X(o=-0.26,f=-0.23) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -2.23 K(o=-2.2,f=-6!) USER MOD Single : A 64 MET CE :methyl -154:sc= -1.94 (180deg=-3.69!) USER MOD Single : A 67 GLN : amide:sc= -0.0184 X(o=-0.018,f=-0.022) USER MOD Single : A 75 SER OG : rot -66:sc= 0.455 USER MOD Single : A 78 GLN : amide:sc= -0.139 K(o=-0.14,f=-1.9!) USER MOD Single : A 79 HIS : no HD1:sc= -3.36! C(o=-3.4!,f=-3.5!) USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 89 SER OG : rot 170:sc= -0.0195 USER MOD ----------------------------------------------------------------- ATOM 163 N SER A 31 -4.299 17.974 -6.677 1.00 15.30 N ATOM 164 CA SER A 31 -5.312 18.479 -5.757 1.00 20.14 C ATOM 165 C SER A 31 -6.269 17.366 -5.341 1.00 72.11 C ATOM 166 O SER A 31 -6.155 16.229 -5.798 1.00 2.02 O ATOM 167 CB SER A 31 -6.094 19.623 -6.404 1.00 15.13 C ATOM 168 OG SER A 31 -6.949 20.251 -5.465 1.00 35.43 O ATOM 0 HA SER A 31 -4.806 18.852 -4.867 1.00 20.14 H new ATOM 0 HB2 SER A 31 -5.399 20.356 -6.815 1.00 15.13 H new ATOM 0 HB3 SER A 31 -6.683 19.240 -7.237 1.00 15.13 H new ATOM 0 HG SER A 31 -7.436 20.980 -5.903 1.00 35.43 H new ATOM 174 N VAL A 32 -7.214 17.702 -4.468 1.00 21.10 N ATOM 175 CA VAL A 32 -8.192 16.733 -3.989 1.00 5.34 C ATOM 176 C VAL A 32 -8.940 16.088 -5.150 1.00 4.34 C ATOM 177 O VAL A 32 -9.014 14.864 -5.251 1.00 0.24 O ATOM 178 CB VAL A 32 -9.211 17.388 -3.038 1.00 43.33 C ATOM 179 CG1 VAL A 32 -10.281 16.387 -2.629 1.00 72.24 C ATOM 180 CG2 VAL A 32 -8.507 17.958 -1.814 1.00 3.55 C ATOM 0 H VAL A 32 -7.323 18.638 -4.078 1.00 21.10 H new ATOM 0 HA VAL A 32 -7.639 15.967 -3.446 1.00 5.34 H new ATOM 0 HB VAL A 32 -9.698 18.209 -3.565 1.00 43.33 H new ATOM 0 HG11 VAL A 32 -10.992 16.868 -1.957 1.00 72.24 H new ATOM 0 HG12 VAL A 32 -10.804 16.031 -3.516 1.00 72.24 H new ATOM 0 HG13 VAL A 32 -9.815 15.543 -2.120 1.00 72.24 H new ATOM 0 HG21 VAL A 32 -9.242 18.417 -1.153 1.00 3.55 H new ATOM 0 HG22 VAL A 32 -7.992 17.156 -1.284 1.00 3.55 H new ATOM 0 HG23 VAL A 32 -7.782 18.709 -2.128 1.00 3.55 H new ATOM 190 N GLY A 33 -9.494 16.920 -6.026 1.00 71.41 N ATOM 191 CA GLY A 33 -10.229 16.412 -7.170 1.00 1.03 C ATOM 192 C GLY A 33 -9.411 15.444 -8.001 1.00 4.54 C ATOM 193 O GLY A 33 -9.767 14.272 -8.129 1.00 23.33 O ATOM 0 H GLY A 33 -9.447 17.937 -5.964 1.00 71.41 H new ATOM 0 HA2 GLY A 33 -11.135 15.914 -6.824 1.00 1.03 H new ATOM 0 HA3 GLY A 33 -10.544 17.247 -7.796 1.00 1.03 H new ATOM 197 N GLU A 34 -8.314 15.933 -8.568 1.00 14.20 N ATOM 198 CA GLU A 34 -7.446 15.103 -9.393 1.00 2.12 C ATOM 199 C GLU A 34 -7.045 13.830 -8.652 1.00 53.45 C ATOM 200 O GLU A 34 -7.172 12.726 -9.182 1.00 72.43 O ATOM 201 CB GLU A 34 -6.194 15.883 -9.802 1.00 30.02 C ATOM 202 CG GLU A 34 -5.126 15.021 -10.456 1.00 30.44 C ATOM 203 CD GLU A 34 -5.590 14.412 -11.765 1.00 41.34 C ATOM 204 OE1 GLU A 34 -6.373 13.440 -11.723 1.00 3.31 O ATOM 205 OE2 GLU A 34 -5.169 14.908 -12.832 1.00 13.54 O ATOM 0 H GLU A 34 -8.005 16.900 -8.471 1.00 14.20 H new ATOM 0 HA GLU A 34 -8.000 14.823 -10.289 1.00 2.12 H new ATOM 0 HB2 GLU A 34 -6.480 16.677 -10.491 1.00 30.02 H new ATOM 0 HB3 GLU A 34 -5.771 16.364 -8.920 1.00 30.02 H new ATOM 0 HG2 GLU A 34 -4.236 15.625 -10.635 1.00 30.44 H new ATOM 0 HG3 GLU A 34 -4.837 14.224 -9.771 1.00 30.44 H new ATOM 212 N TRP A 35 -6.561 13.994 -7.427 1.00 34.44 N ATOM 213 CA TRP A 35 -6.141 12.858 -6.613 1.00 74.51 C ATOM 214 C TRP A 35 -7.234 11.796 -6.557 1.00 42.13 C ATOM 215 O TRP A 35 -6.999 10.633 -6.882 1.00 42.12 O ATOM 216 CB TRP A 35 -5.789 13.321 -5.199 1.00 72.25 C ATOM 217 CG TRP A 35 -5.532 12.190 -4.250 1.00 42.51 C ATOM 218 CD1 TRP A 35 -4.889 11.018 -4.528 1.00 34.01 C ATOM 219 CD2 TRP A 35 -5.913 12.124 -2.872 1.00 43.01 C ATOM 220 NE1 TRP A 35 -4.848 10.226 -3.406 1.00 22.00 N ATOM 221 CE2 TRP A 35 -5.469 10.883 -2.376 1.00 40.11 C ATOM 222 CE3 TRP A 35 -6.584 12.993 -2.008 1.00 34.34 C ATOM 223 CZ2 TRP A 35 -5.677 10.491 -1.055 1.00 54.43 C ATOM 224 CZ3 TRP A 35 -6.791 12.602 -0.698 1.00 62.41 C ATOM 225 CH2 TRP A 35 -6.338 11.362 -0.232 1.00 53.30 C ATOM 0 H TRP A 35 -6.449 14.901 -6.975 1.00 34.44 H new ATOM 0 HA TRP A 35 -5.257 12.418 -7.074 1.00 74.51 H new ATOM 0 HB2 TRP A 35 -4.905 13.957 -5.242 1.00 72.25 H new ATOM 0 HB3 TRP A 35 -6.604 13.933 -4.812 1.00 72.25 H new ATOM 0 HD1 TRP A 35 -4.474 10.752 -5.489 1.00 34.01 H new ATOM 0 HE1 TRP A 35 -4.424 9.300 -3.349 1.00 22.00 H new ATOM 0 HE3 TRP A 35 -6.935 13.953 -2.357 1.00 34.34 H new ATOM 0 HZ2 TRP A 35 -5.329 9.534 -0.694 1.00 54.43 H new ATOM 0 HZ3 TRP A 35 -7.311 13.265 -0.022 1.00 62.41 H new ATOM 0 HH2 TRP A 35 -6.514 11.087 0.798 1.00 53.30 H new ATOM 236 N LEU A 36 -8.428 12.204 -6.141 1.00 32.21 N ATOM 237 CA LEU A 36 -9.557 11.286 -6.041 1.00 63.31 C ATOM 238 C LEU A 36 -9.958 10.764 -7.417 1.00 40.04 C ATOM 239 O LEU A 36 -10.453 9.646 -7.547 1.00 0.32 O ATOM 240 CB LEU A 36 -10.749 11.982 -5.381 1.00 64.11 C ATOM 241 CG LEU A 36 -10.524 12.489 -3.956 1.00 54.14 C ATOM 242 CD1 LEU A 36 -11.504 13.605 -3.626 1.00 32.45 C ATOM 243 CD2 LEU A 36 -10.656 11.348 -2.957 1.00 61.13 C ATOM 0 H LEU A 36 -8.639 13.164 -5.868 1.00 32.21 H new ATOM 0 HA LEU A 36 -9.251 10.440 -5.426 1.00 63.31 H new ATOM 0 HB2 LEU A 36 -11.042 12.827 -6.004 1.00 64.11 H new ATOM 0 HB3 LEU A 36 -11.589 11.288 -5.370 1.00 64.11 H new ATOM 0 HG LEU A 36 -9.512 12.889 -3.888 1.00 54.14 H new ATOM 0 HD11 LEU A 36 -11.329 13.954 -2.608 1.00 32.45 H new ATOM 0 HD12 LEU A 36 -11.362 14.432 -4.322 1.00 32.45 H new ATOM 0 HD13 LEU A 36 -12.524 13.230 -3.711 1.00 32.45 H new ATOM 0 HD21 LEU A 36 -10.493 11.727 -1.948 1.00 61.13 H new ATOM 0 HD22 LEU A 36 -11.655 10.918 -3.026 1.00 61.13 H new ATOM 0 HD23 LEU A 36 -9.915 10.581 -3.181 1.00 61.13 H new ATOM 255 N GLU A 37 -9.737 11.582 -8.442 1.00 14.23 N ATOM 256 CA GLU A 37 -10.074 11.201 -9.809 1.00 44.15 C ATOM 257 C GLU A 37 -9.210 10.034 -10.277 1.00 3.12 C ATOM 258 O GLU A 37 -9.634 9.228 -11.105 1.00 3.23 O ATOM 259 CB GLU A 37 -9.895 12.392 -10.752 1.00 0.32 C ATOM 260 CG GLU A 37 -11.190 12.858 -11.397 1.00 25.55 C ATOM 261 CD GLU A 37 -11.181 12.700 -12.905 1.00 54.15 C ATOM 262 OE1 GLU A 37 -10.654 13.600 -13.592 1.00 22.41 O ATOM 263 OE2 GLU A 37 -11.700 11.677 -13.397 1.00 72.55 O ATOM 0 H GLU A 37 -9.327 12.511 -8.352 1.00 14.23 H new ATOM 0 HA GLU A 37 -11.118 10.887 -9.825 1.00 44.15 H new ATOM 0 HB2 GLU A 37 -9.456 13.221 -10.197 1.00 0.32 H new ATOM 0 HB3 GLU A 37 -9.186 12.122 -11.534 1.00 0.32 H new ATOM 0 HG2 GLU A 37 -12.023 12.291 -10.981 1.00 25.55 H new ATOM 0 HG3 GLU A 37 -11.360 13.905 -11.146 1.00 25.55 H new ATOM 270 N SER A 38 -7.996 9.951 -9.741 1.00 41.52 N ATOM 271 CA SER A 38 -7.071 8.885 -10.106 1.00 43.50 C ATOM 272 C SER A 38 -7.535 7.545 -9.544 1.00 44.21 C ATOM 273 O SER A 38 -7.202 6.487 -10.078 1.00 32.52 O ATOM 274 CB SER A 38 -5.665 9.205 -9.595 1.00 63.23 C ATOM 275 OG SER A 38 -4.696 9.011 -10.612 1.00 32.02 O ATOM 0 H SER A 38 -7.631 10.609 -9.053 1.00 41.52 H new ATOM 0 HA SER A 38 -7.049 8.814 -11.193 1.00 43.50 H new ATOM 0 HB2 SER A 38 -5.628 10.237 -9.245 1.00 63.23 H new ATOM 0 HB3 SER A 38 -5.432 8.570 -8.740 1.00 63.23 H new ATOM 0 HG SER A 38 -3.806 9.224 -10.261 1.00 32.02 H new ATOM 281 N ILE A 39 -8.308 7.600 -8.465 1.00 24.35 N ATOM 282 CA ILE A 39 -8.820 6.392 -7.831 1.00 60.42 C ATOM 283 C ILE A 39 -10.281 6.155 -8.197 1.00 1.15 C ATOM 284 O ILE A 39 -10.802 5.051 -8.039 1.00 3.33 O ATOM 285 CB ILE A 39 -8.693 6.463 -6.297 1.00 4.50 C ATOM 286 CG1 ILE A 39 -9.552 7.602 -5.745 1.00 20.12 C ATOM 287 CG2 ILE A 39 -7.236 6.646 -5.895 1.00 42.04 C ATOM 288 CD1 ILE A 39 -9.652 7.606 -4.235 1.00 5.35 C ATOM 0 H ILE A 39 -8.593 8.468 -8.012 1.00 24.35 H new ATOM 0 HA ILE A 39 -8.216 5.563 -8.200 1.00 60.42 H new ATOM 0 HB ILE A 39 -9.052 5.525 -5.872 1.00 4.50 H new ATOM 0 HG12 ILE A 39 -9.136 8.553 -6.076 1.00 20.12 H new ATOM 0 HG13 ILE A 39 -10.554 7.528 -6.167 1.00 20.12 H new ATOM 0 HG21 ILE A 39 -7.162 6.695 -4.809 1.00 42.04 H new ATOM 0 HG22 ILE A 39 -6.649 5.804 -6.262 1.00 42.04 H new ATOM 0 HG23 ILE A 39 -6.853 7.571 -6.327 1.00 42.04 H new ATOM 0 HD11 ILE A 39 -10.276 8.440 -3.914 1.00 5.35 H new ATOM 0 HD12 ILE A 39 -10.096 6.670 -3.897 1.00 5.35 H new ATOM 0 HD13 ILE A 39 -8.656 7.711 -3.805 1.00 5.35 H new ATOM 300 N GLY A 40 -10.939 7.201 -8.691 1.00 71.22 N ATOM 301 CA GLY A 40 -12.333 7.085 -9.075 1.00 52.30 C ATOM 302 C GLY A 40 -13.277 7.484 -7.957 1.00 71.13 C ATOM 303 O GLY A 40 -14.429 7.050 -7.923 1.00 33.14 O ATOM 0 H GLY A 40 -10.531 8.125 -8.832 1.00 71.22 H new ATOM 0 HA2 GLY A 40 -12.520 7.713 -9.946 1.00 52.30 H new ATOM 0 HA3 GLY A 40 -12.541 6.057 -9.372 1.00 52.30 H new ATOM 307 N LEU A 41 -12.788 8.312 -7.041 1.00 43.40 N ATOM 308 CA LEU A 41 -13.596 8.769 -5.915 1.00 52.32 C ATOM 309 C LEU A 41 -13.779 10.282 -5.955 1.00 52.54 C ATOM 310 O LEU A 41 -14.205 10.891 -4.974 1.00 74.32 O ATOM 311 CB LEU A 41 -12.943 8.357 -4.594 1.00 71.33 C ATOM 312 CG LEU A 41 -13.898 7.947 -3.472 1.00 41.42 C ATOM 313 CD1 LEU A 41 -14.702 6.721 -3.878 1.00 31.25 C ATOM 314 CD2 LEU A 41 -13.128 7.680 -2.187 1.00 14.14 C ATOM 0 H LEU A 41 -11.837 8.681 -7.055 1.00 43.40 H new ATOM 0 HA LEU A 41 -14.578 8.301 -5.990 1.00 52.32 H new ATOM 0 HB2 LEU A 41 -12.267 7.525 -4.790 1.00 71.33 H new ATOM 0 HB3 LEU A 41 -12.333 9.187 -4.239 1.00 71.33 H new ATOM 0 HG LEU A 41 -14.591 8.769 -3.292 1.00 41.42 H new ATOM 0 HD11 LEU A 41 -15.376 6.443 -3.068 1.00 31.25 H new ATOM 0 HD12 LEU A 41 -15.283 6.947 -4.772 1.00 31.25 H new ATOM 0 HD13 LEU A 41 -14.024 5.893 -4.085 1.00 31.25 H new ATOM 0 HD21 LEU A 41 -13.824 7.390 -1.400 1.00 14.14 H new ATOM 0 HD22 LEU A 41 -12.411 6.876 -2.353 1.00 14.14 H new ATOM 0 HD23 LEU A 41 -12.597 8.583 -1.887 1.00 14.14 H new ATOM 326 N GLN A 42 -13.458 10.882 -7.096 1.00 45.22 N ATOM 327 CA GLN A 42 -13.590 12.324 -7.264 1.00 5.41 C ATOM 328 C GLN A 42 -15.003 12.785 -6.925 1.00 10.21 C ATOM 329 O GLN A 42 -15.218 13.942 -6.562 1.00 21.41 O ATOM 330 CB GLN A 42 -13.240 12.726 -8.697 1.00 41.24 C ATOM 331 CG GLN A 42 -12.787 14.172 -8.831 1.00 13.20 C ATOM 332 CD GLN A 42 -13.684 14.983 -9.744 1.00 4.11 C ATOM 333 OE1 GLN A 42 -14.872 14.694 -9.883 1.00 55.42 O ATOM 334 NE2 GLN A 42 -13.118 16.006 -10.374 1.00 33.04 N ATOM 0 H GLN A 42 -13.105 10.392 -7.918 1.00 45.22 H new ATOM 0 HA GLN A 42 -12.895 12.809 -6.578 1.00 5.41 H new ATOM 0 HB2 GLN A 42 -12.451 12.071 -9.067 1.00 41.24 H new ATOM 0 HB3 GLN A 42 -14.111 12.566 -9.333 1.00 41.24 H new ATOM 0 HG2 GLN A 42 -12.766 14.635 -7.844 1.00 13.20 H new ATOM 0 HG3 GLN A 42 -11.767 14.195 -9.216 1.00 13.20 H new ATOM 0 HE21 GLN A 42 -12.129 16.210 -10.229 1.00 33.04 H new ATOM 0 HE22 GLN A 42 -13.672 16.588 -11.002 1.00 33.04 H new ATOM 343 N GLN A 43 -15.963 11.874 -7.046 1.00 23.01 N ATOM 344 CA GLN A 43 -17.356 12.188 -6.752 1.00 42.31 C ATOM 345 C GLN A 43 -17.539 12.526 -5.276 1.00 31.15 C ATOM 346 O GLN A 43 -18.371 13.360 -4.918 1.00 2.15 O ATOM 347 CB GLN A 43 -18.257 11.013 -7.134 1.00 30.54 C ATOM 348 CG GLN A 43 -17.945 9.734 -6.375 1.00 13.14 C ATOM 349 CD GLN A 43 -17.757 8.541 -7.291 1.00 4.30 C ATOM 350 OE1 GLN A 43 -16.901 7.611 -6.884 1.00 75.43 O flip ATOM 351 NE2 GLN A 43 -18.374 8.457 -8.354 1.00 32.55 N flip ATOM 0 H GLN A 43 -15.802 10.912 -7.346 1.00 23.01 H new ATOM 0 HA GLN A 43 -17.638 13.060 -7.343 1.00 42.31 H new ATOM 0 HB2 GLN A 43 -19.296 11.289 -6.953 1.00 30.54 H new ATOM 0 HB3 GLN A 43 -18.159 10.824 -8.203 1.00 30.54 H new ATOM 0 HG2 GLN A 43 -17.041 9.879 -5.784 1.00 13.14 H new ATOM 0 HG3 GLN A 43 -18.754 9.525 -5.675 1.00 13.14 H new ATOM 0 HE21 GLN A 43 -19.022 9.196 -8.627 1.00 32.55 H new ATOM 0 HE22 GLN A 43 -18.237 7.649 -8.961 1.00 32.55 H new ATOM 360 N TYR A 44 -16.757 11.872 -4.424 1.00 53.33 N ATOM 361 CA TYR A 44 -16.835 12.101 -2.986 1.00 21.31 C ATOM 362 C TYR A 44 -15.983 13.299 -2.578 1.00 21.55 C ATOM 363 O TYR A 44 -15.861 13.613 -1.395 1.00 1.25 O ATOM 364 CB TYR A 44 -16.380 10.855 -2.225 1.00 62.50 C ATOM 365 CG TYR A 44 -17.486 10.189 -1.438 1.00 71.52 C ATOM 366 CD1 TYR A 44 -17.908 10.708 -0.220 1.00 40.54 C ATOM 367 CD2 TYR A 44 -18.108 9.040 -1.911 1.00 74.53 C ATOM 368 CE1 TYR A 44 -18.918 10.102 0.503 1.00 14.14 C ATOM 369 CE2 TYR A 44 -19.120 8.430 -1.196 1.00 74.14 C ATOM 370 CZ TYR A 44 -19.522 8.964 0.011 1.00 22.33 C ATOM 371 OH TYR A 44 -20.527 8.357 0.728 1.00 21.24 O ATOM 0 H TYR A 44 -16.062 11.180 -4.704 1.00 53.33 H new ATOM 0 HA TYR A 44 -17.874 12.314 -2.733 1.00 21.31 H new ATOM 0 HB2 TYR A 44 -15.967 10.137 -2.934 1.00 62.50 H new ATOM 0 HB3 TYR A 44 -15.575 11.130 -1.543 1.00 62.50 H new ATOM 0 HD1 TYR A 44 -17.439 11.600 0.168 1.00 40.54 H new ATOM 0 HD2 TYR A 44 -17.795 8.617 -2.854 1.00 74.53 H new ATOM 0 HE1 TYR A 44 -19.233 10.518 1.449 1.00 14.14 H new ATOM 0 HE2 TYR A 44 -19.595 7.539 -1.580 1.00 74.14 H new ATOM 0 HH TYR A 44 -20.294 8.355 1.680 1.00 21.24 H new ATOM 381 N GLU A 45 -15.396 13.964 -3.568 1.00 23.43 N ATOM 382 CA GLU A 45 -14.555 15.128 -3.313 1.00 45.35 C ATOM 383 C GLU A 45 -15.283 16.144 -2.437 1.00 61.44 C ATOM 384 O GLU A 45 -14.754 16.595 -1.422 1.00 44.32 O ATOM 385 CB GLU A 45 -14.137 15.781 -4.631 1.00 32.34 C ATOM 386 CG GLU A 45 -13.421 17.110 -4.452 1.00 42.53 C ATOM 387 CD GLU A 45 -12.754 17.589 -5.726 1.00 53.30 C ATOM 388 OE1 GLU A 45 -13.142 17.115 -6.814 1.00 53.20 O ATOM 389 OE2 GLU A 45 -11.843 18.439 -5.636 1.00 31.32 O ATOM 0 H GLU A 45 -15.487 13.717 -4.553 1.00 23.43 H new ATOM 0 HA GLU A 45 -13.663 14.791 -2.784 1.00 45.35 H new ATOM 0 HB2 GLU A 45 -13.485 15.097 -5.175 1.00 32.34 H new ATOM 0 HB3 GLU A 45 -15.023 15.935 -5.247 1.00 32.34 H new ATOM 0 HG2 GLU A 45 -14.136 17.861 -4.116 1.00 42.53 H new ATOM 0 HG3 GLU A 45 -12.670 17.011 -3.668 1.00 42.53 H new ATOM 396 N SER A 46 -16.500 16.497 -2.838 1.00 74.45 N ATOM 397 CA SER A 46 -17.300 17.463 -2.093 1.00 53.41 C ATOM 398 C SER A 46 -17.349 17.100 -0.612 1.00 2.32 C ATOM 399 O SER A 46 -17.111 17.942 0.254 1.00 40.42 O ATOM 400 CB SER A 46 -18.718 17.528 -2.662 1.00 21.35 C ATOM 401 OG SER A 46 -18.913 18.714 -3.413 1.00 71.21 O ATOM 0 H SER A 46 -16.954 16.129 -3.674 1.00 74.45 H new ATOM 0 HA SER A 46 -16.831 18.442 -2.193 1.00 53.41 H new ATOM 0 HB2 SER A 46 -18.899 16.659 -3.295 1.00 21.35 H new ATOM 0 HB3 SER A 46 -19.442 17.486 -1.848 1.00 21.35 H new ATOM 0 HG SER A 46 -19.827 18.730 -3.767 1.00 71.21 H new ATOM 407 N LYS A 47 -17.659 15.840 -0.328 1.00 52.31 N ATOM 408 CA LYS A 47 -17.739 15.362 1.047 1.00 32.00 C ATOM 409 C LYS A 47 -16.392 15.497 1.749 1.00 25.31 C ATOM 410 O LYS A 47 -16.329 15.831 2.933 1.00 3.24 O ATOM 411 CB LYS A 47 -18.197 13.901 1.075 1.00 45.22 C ATOM 412 CG LYS A 47 -19.643 13.725 1.503 1.00 41.21 C ATOM 413 CD LYS A 47 -20.604 14.103 0.388 1.00 40.34 C ATOM 414 CE LYS A 47 -21.999 14.384 0.925 1.00 24.10 C ATOM 415 NZ LYS A 47 -22.626 15.556 0.255 1.00 44.25 N ATOM 0 H LYS A 47 -17.859 15.130 -1.033 1.00 52.31 H new ATOM 0 HA LYS A 47 -18.468 15.975 1.577 1.00 32.00 H new ATOM 0 HB2 LYS A 47 -18.065 13.469 0.083 1.00 45.22 H new ATOM 0 HB3 LYS A 47 -17.555 13.341 1.755 1.00 45.22 H new ATOM 0 HG2 LYS A 47 -19.813 12.689 1.796 1.00 41.21 H new ATOM 0 HG3 LYS A 47 -19.841 14.341 2.380 1.00 41.21 H new ATOM 0 HD2 LYS A 47 -20.230 14.984 -0.133 1.00 40.34 H new ATOM 0 HD3 LYS A 47 -20.650 13.296 -0.343 1.00 40.34 H new ATOM 0 HE2 LYS A 47 -22.627 13.505 0.781 1.00 24.10 H new ATOM 0 HE3 LYS A 47 -21.945 14.565 1.998 1.00 24.10 H new ATOM 0 HZ1 LYS A 47 -23.575 15.714 0.649 1.00 44.25 H new ATOM 0 HZ2 LYS A 47 -22.040 16.401 0.413 1.00 44.25 H new ATOM 0 HZ3 LYS A 47 -22.701 15.373 -0.766 1.00 44.25 H new ATOM 429 N LEU A 48 -15.317 15.239 1.012 1.00 0.24 N ATOM 430 CA LEU A 48 -13.971 15.335 1.565 1.00 61.20 C ATOM 431 C LEU A 48 -13.506 16.786 1.621 1.00 42.21 C ATOM 432 O LEU A 48 -12.441 17.088 2.160 1.00 23.30 O ATOM 433 CB LEU A 48 -12.994 14.507 0.725 1.00 13.43 C ATOM 434 CG LEU A 48 -11.713 14.061 1.432 1.00 44.52 C ATOM 435 CD1 LEU A 48 -11.282 12.689 0.939 1.00 2.33 C ATOM 436 CD2 LEU A 48 -10.604 15.081 1.216 1.00 4.51 C ATOM 0 H LEU A 48 -15.351 14.962 0.031 1.00 0.24 H new ATOM 0 HA LEU A 48 -13.994 14.941 2.581 1.00 61.20 H new ATOM 0 HB2 LEU A 48 -13.516 13.619 0.367 1.00 13.43 H new ATOM 0 HB3 LEU A 48 -12.717 15.090 -0.153 1.00 13.43 H new ATOM 0 HG LEU A 48 -11.914 13.993 2.501 1.00 44.52 H new ATOM 0 HD11 LEU A 48 -10.369 12.388 1.453 1.00 2.33 H new ATOM 0 HD12 LEU A 48 -12.070 11.964 1.145 1.00 2.33 H new ATOM 0 HD13 LEU A 48 -11.098 12.730 -0.135 1.00 2.33 H new ATOM 0 HD21 LEU A 48 -9.700 14.749 1.726 1.00 4.51 H new ATOM 0 HD22 LEU A 48 -10.404 15.180 0.149 1.00 4.51 H new ATOM 0 HD23 LEU A 48 -10.913 16.046 1.618 1.00 4.51 H new ATOM 448 N LEU A 49 -14.313 17.682 1.063 1.00 1.22 N ATOM 449 CA LEU A 49 -13.987 19.103 1.052 1.00 22.31 C ATOM 450 C LEU A 49 -14.808 19.859 2.092 1.00 21.04 C ATOM 451 O LEU A 49 -14.332 20.821 2.695 1.00 33.35 O ATOM 452 CB LEU A 49 -14.236 19.693 -0.338 1.00 14.24 C ATOM 453 CG LEU A 49 -14.204 21.218 -0.436 1.00 14.42 C ATOM 454 CD1 LEU A 49 -12.880 21.759 0.082 1.00 13.31 C ATOM 455 CD2 LEU A 49 -14.440 21.666 -1.870 1.00 64.13 C ATOM 0 H LEU A 49 -15.198 17.449 0.612 1.00 1.22 H new ATOM 0 HA LEU A 49 -12.931 19.210 1.302 1.00 22.31 H new ATOM 0 HB2 LEU A 49 -13.489 19.289 -1.021 1.00 14.24 H new ATOM 0 HB3 LEU A 49 -15.208 19.347 -0.689 1.00 14.24 H new ATOM 0 HG LEU A 49 -15.005 21.619 0.185 1.00 14.42 H new ATOM 0 HD11 LEU A 49 -12.876 22.846 0.004 1.00 13.31 H new ATOM 0 HD12 LEU A 49 -12.752 21.469 1.125 1.00 13.31 H new ATOM 0 HD13 LEU A 49 -12.063 21.350 -0.512 1.00 13.31 H new ATOM 0 HD21 LEU A 49 -14.414 22.755 -1.920 1.00 64.13 H new ATOM 0 HD22 LEU A 49 -13.662 21.254 -2.513 1.00 64.13 H new ATOM 0 HD23 LEU A 49 -15.414 21.311 -2.207 1.00 64.13 H new ATOM 467 N LEU A 50 -16.043 19.417 2.297 1.00 22.22 N ATOM 468 CA LEU A 50 -16.931 20.050 3.266 1.00 12.15 C ATOM 469 C LEU A 50 -16.491 19.739 4.693 1.00 64.21 C ATOM 470 O LEU A 50 -16.919 20.395 5.641 1.00 41.21 O ATOM 471 CB LEU A 50 -18.371 19.580 3.052 1.00 52.32 C ATOM 472 CG LEU A 50 -19.402 20.676 2.779 1.00 62.43 C ATOM 473 CD1 LEU A 50 -20.806 20.093 2.745 1.00 30.14 C ATOM 474 CD2 LEU A 50 -19.303 21.773 3.829 1.00 52.43 C ATOM 0 H LEU A 50 -16.453 18.623 1.805 1.00 22.22 H new ATOM 0 HA LEU A 50 -16.881 21.128 3.116 1.00 12.15 H new ATOM 0 HB2 LEU A 50 -18.383 18.881 2.216 1.00 52.32 H new ATOM 0 HB3 LEU A 50 -18.686 19.025 3.936 1.00 52.32 H new ATOM 0 HG LEU A 50 -19.190 21.113 1.803 1.00 62.43 H new ATOM 0 HD11 LEU A 50 -21.526 20.888 2.550 1.00 30.14 H new ATOM 0 HD12 LEU A 50 -20.870 19.344 1.956 1.00 30.14 H new ATOM 0 HD13 LEU A 50 -21.030 19.629 3.705 1.00 30.14 H new ATOM 0 HD21 LEU A 50 -20.044 22.545 3.620 1.00 52.43 H new ATOM 0 HD22 LEU A 50 -19.489 21.350 4.816 1.00 52.43 H new ATOM 0 HD23 LEU A 50 -18.305 22.211 3.804 1.00 52.43 H new ATOM 486 N ASN A 51 -15.630 18.736 4.836 1.00 73.41 N ATOM 487 CA ASN A 51 -15.130 18.340 6.147 1.00 22.20 C ATOM 488 C ASN A 51 -13.744 18.924 6.399 1.00 10.20 C ATOM 489 O ASN A 51 -12.987 18.421 7.228 1.00 2.33 O ATOM 490 CB ASN A 51 -15.079 16.814 6.256 1.00 60.44 C ATOM 491 CG ASN A 51 -16.365 16.231 6.811 1.00 52.20 C ATOM 492 OD1 ASN A 51 -16.385 15.675 7.908 1.00 50.43 O ATOM 493 ND2 ASN A 51 -17.447 16.356 6.051 1.00 53.10 N ATOM 0 H ASN A 51 -15.265 18.183 4.060 1.00 73.41 H new ATOM 0 HA ASN A 51 -15.813 18.730 6.902 1.00 22.20 H new ATOM 0 HB2 ASN A 51 -14.885 16.388 5.271 1.00 60.44 H new ATOM 0 HB3 ASN A 51 -14.246 16.526 6.897 1.00 60.44 H new ATOM 0 HD21 ASN A 51 -18.341 15.983 6.371 1.00 53.10 H new ATOM 0 HD22 ASN A 51 -17.384 16.825 5.147 1.00 53.10 H new ATOM 500 N GLY A 52 -13.418 19.994 5.679 1.00 21.34 N ATOM 501 CA GLY A 52 -12.124 20.631 5.840 1.00 23.12 C ATOM 502 C GLY A 52 -10.976 19.647 5.732 1.00 64.40 C ATOM 503 O GLY A 52 -9.911 19.858 6.313 1.00 20.35 O ATOM 0 H GLY A 52 -14.027 20.431 4.987 1.00 21.34 H new ATOM 0 HA2 GLY A 52 -12.007 21.406 5.082 1.00 23.12 H new ATOM 0 HA3 GLY A 52 -12.084 21.126 6.810 1.00 23.12 H new ATOM 507 N PHE A 53 -11.192 18.568 4.988 1.00 4.22 N ATOM 508 CA PHE A 53 -10.167 17.546 4.807 1.00 32.51 C ATOM 509 C PHE A 53 -9.524 17.657 3.428 1.00 13.43 C ATOM 510 O PHE A 53 -8.769 16.780 3.011 1.00 72.43 O ATOM 511 CB PHE A 53 -10.770 16.151 4.990 1.00 31.13 C ATOM 512 CG PHE A 53 -9.937 15.246 5.851 1.00 64.31 C ATOM 513 CD1 PHE A 53 -8.557 15.223 5.723 1.00 41.10 C ATOM 514 CD2 PHE A 53 -10.532 14.417 6.788 1.00 44.33 C ATOM 515 CE1 PHE A 53 -7.786 14.391 6.514 1.00 24.22 C ATOM 516 CE2 PHE A 53 -9.768 13.584 7.581 1.00 63.41 C ATOM 517 CZ PHE A 53 -8.393 13.570 7.443 1.00 3.33 C ATOM 0 H PHE A 53 -12.068 18.378 4.500 1.00 4.22 H new ATOM 0 HA PHE A 53 -9.396 17.704 5.561 1.00 32.51 H new ATOM 0 HB2 PHE A 53 -11.762 16.248 5.432 1.00 31.13 H new ATOM 0 HB3 PHE A 53 -10.901 15.689 4.011 1.00 31.13 H new ATOM 0 HD1 PHE A 53 -8.078 15.863 4.997 1.00 41.10 H new ATOM 0 HD2 PHE A 53 -11.606 14.422 6.900 1.00 44.33 H new ATOM 0 HE1 PHE A 53 -6.712 14.384 6.405 1.00 24.22 H new ATOM 0 HE2 PHE A 53 -10.245 12.944 8.309 1.00 63.41 H new ATOM 0 HZ PHE A 53 -7.794 12.918 8.061 1.00 3.33 H new ATOM 527 N ASP A 54 -9.831 18.742 2.725 1.00 43.25 N ATOM 528 CA ASP A 54 -9.283 18.971 1.393 1.00 25.30 C ATOM 529 C ASP A 54 -7.774 19.181 1.455 1.00 32.24 C ATOM 530 O ASP A 54 -7.077 19.049 0.449 1.00 35.14 O ATOM 531 CB ASP A 54 -9.953 20.183 0.743 1.00 54.31 C ATOM 532 CG ASP A 54 -9.304 21.491 1.152 1.00 72.24 C ATOM 533 OD1 ASP A 54 -8.278 21.860 0.543 1.00 65.04 O ATOM 534 OD2 ASP A 54 -9.822 22.146 2.081 1.00 75.13 O ATOM 0 H ASP A 54 -10.457 19.477 3.056 1.00 43.25 H new ATOM 0 HA ASP A 54 -9.484 18.087 0.788 1.00 25.30 H new ATOM 0 HB2 ASP A 54 -9.908 20.082 -0.341 1.00 54.31 H new ATOM 0 HB3 ASP A 54 -11.008 20.202 1.018 1.00 54.31 H new ATOM 539 N ASP A 55 -7.274 19.508 2.642 1.00 74.21 N ATOM 540 CA ASP A 55 -5.848 19.737 2.836 1.00 64.43 C ATOM 541 C ASP A 55 -5.044 18.493 2.472 1.00 73.45 C ATOM 542 O ASP A 55 -4.942 17.553 3.260 1.00 55.34 O ATOM 543 CB ASP A 55 -5.565 20.135 4.284 1.00 14.55 C ATOM 544 CG ASP A 55 -5.984 21.562 4.585 1.00 65.11 C ATOM 545 OD1 ASP A 55 -6.754 22.134 3.786 1.00 74.22 O ATOM 546 OD2 ASP A 55 -5.542 22.104 5.619 1.00 43.45 O ATOM 0 H ASP A 55 -7.837 19.620 3.485 1.00 74.21 H new ATOM 0 HA ASP A 55 -5.544 20.551 2.178 1.00 64.43 H new ATOM 0 HB2 ASP A 55 -6.092 19.456 4.954 1.00 14.55 H new ATOM 0 HB3 ASP A 55 -4.500 20.021 4.488 1.00 14.55 H new ATOM 551 N VAL A 56 -4.475 18.492 1.270 1.00 2.04 N ATOM 552 CA VAL A 56 -3.681 17.363 0.800 1.00 33.13 C ATOM 553 C VAL A 56 -2.460 17.145 1.687 1.00 42.44 C ATOM 554 O VAL A 56 -1.881 16.058 1.708 1.00 53.32 O ATOM 555 CB VAL A 56 -3.216 17.570 -0.653 1.00 31.43 C ATOM 556 CG1 VAL A 56 -2.357 16.401 -1.111 1.00 14.15 C ATOM 557 CG2 VAL A 56 -4.413 17.755 -1.573 1.00 54.40 C ATOM 0 H VAL A 56 -4.549 19.261 0.604 1.00 2.04 H new ATOM 0 HA VAL A 56 -4.323 16.483 0.846 1.00 33.13 H new ATOM 0 HB VAL A 56 -2.609 18.474 -0.697 1.00 31.43 H new ATOM 0 HG11 VAL A 56 -2.038 16.565 -2.140 1.00 14.15 H new ATOM 0 HG12 VAL A 56 -1.481 16.320 -0.468 1.00 14.15 H new ATOM 0 HG13 VAL A 56 -2.936 15.479 -1.053 1.00 14.15 H new ATOM 0 HG21 VAL A 56 -4.066 17.900 -2.596 1.00 54.40 H new ATOM 0 HG22 VAL A 56 -5.048 16.870 -1.527 1.00 54.40 H new ATOM 0 HG23 VAL A 56 -4.984 18.628 -1.256 1.00 54.40 H new ATOM 567 N HIS A 57 -2.072 18.185 2.418 1.00 51.41 N ATOM 568 CA HIS A 57 -0.919 18.107 3.309 1.00 40.15 C ATOM 569 C HIS A 57 -1.352 17.741 4.726 1.00 32.12 C ATOM 570 O HIS A 57 -0.638 18.012 5.693 1.00 2.24 O ATOM 571 CB HIS A 57 -0.166 19.436 3.320 1.00 5.31 C ATOM 572 CG HIS A 57 -0.997 20.592 3.784 1.00 63.24 C ATOM 573 ND1 HIS A 57 -1.062 20.991 5.102 1.00 24.20 N ATOM 574 CD2 HIS A 57 -1.799 21.438 3.097 1.00 24.11 C ATOM 575 CE1 HIS A 57 -1.870 22.031 5.207 1.00 23.40 C ATOM 576 NE2 HIS A 57 -2.330 22.323 4.003 1.00 2.32 N ATOM 0 H HIS A 57 -2.539 19.092 2.411 1.00 51.41 H new ATOM 0 HA HIS A 57 -0.255 17.326 2.938 1.00 40.15 H new ATOM 0 HB2 HIS A 57 0.707 19.344 3.966 1.00 5.31 H new ATOM 0 HB3 HIS A 57 0.202 19.644 2.315 1.00 5.31 H new ATOM 0 HD2 HIS A 57 -1.987 21.421 2.034 1.00 24.11 H new ATOM 0 HE1 HIS A 57 -2.113 22.553 6.121 1.00 23.40 H new ATOM 0 HE2 HIS A 57 -2.975 23.082 3.783 1.00 2.32 H new ATOM 584 N PHE A 58 -2.524 17.126 4.842 1.00 2.54 N ATOM 585 CA PHE A 58 -3.051 16.725 6.141 1.00 32.34 C ATOM 586 C PHE A 58 -3.444 15.251 6.138 1.00 21.42 C ATOM 587 O PHE A 58 -3.969 14.734 7.125 1.00 1.22 O ATOM 588 CB PHE A 58 -4.261 17.586 6.511 1.00 44.13 C ATOM 589 CG PHE A 58 -4.122 18.277 7.838 1.00 63.33 C ATOM 590 CD1 PHE A 58 -3.860 17.549 8.988 1.00 41.43 C ATOM 591 CD2 PHE A 58 -4.254 19.652 7.935 1.00 34.41 C ATOM 592 CE1 PHE A 58 -3.733 18.183 10.210 1.00 24.23 C ATOM 593 CE2 PHE A 58 -4.127 20.290 9.155 1.00 33.51 C ATOM 594 CZ PHE A 58 -3.865 19.555 10.294 1.00 25.44 C ATOM 0 H PHE A 58 -3.127 16.894 4.052 1.00 2.54 H new ATOM 0 HA PHE A 58 -2.267 16.872 6.884 1.00 32.34 H new ATOM 0 HB2 PHE A 58 -4.415 18.335 5.735 1.00 44.13 H new ATOM 0 HB3 PHE A 58 -5.152 16.958 6.529 1.00 44.13 H new ATOM 0 HD1 PHE A 58 -3.754 16.476 8.929 1.00 41.43 H new ATOM 0 HD2 PHE A 58 -4.458 20.233 7.048 1.00 34.41 H new ATOM 0 HE1 PHE A 58 -3.530 17.605 11.099 1.00 24.23 H new ATOM 0 HE2 PHE A 58 -4.233 21.363 9.217 1.00 33.51 H new ATOM 0 HZ PHE A 58 -3.764 20.052 11.248 1.00 25.44 H new ATOM 604 N LEU A 59 -3.187 14.579 5.021 1.00 73.52 N ATOM 605 CA LEU A 59 -3.513 13.164 4.887 1.00 21.03 C ATOM 606 C LEU A 59 -2.617 12.311 5.781 1.00 4.40 C ATOM 607 O LEU A 59 -3.101 11.565 6.631 1.00 70.34 O ATOM 608 CB LEU A 59 -3.368 12.722 3.429 1.00 12.42 C ATOM 609 CG LEU A 59 -4.558 13.018 2.517 1.00 71.50 C ATOM 610 CD1 LEU A 59 -5.795 12.275 2.996 1.00 21.32 C ATOM 611 CD2 LEU A 59 -4.823 14.515 2.453 1.00 33.44 C ATOM 0 H LEU A 59 -2.754 14.992 4.195 1.00 73.52 H new ATOM 0 HA LEU A 59 -4.547 13.024 5.201 1.00 21.03 H new ATOM 0 HB2 LEU A 59 -2.486 13.205 3.010 1.00 12.42 H new ATOM 0 HB3 LEU A 59 -3.181 11.648 3.413 1.00 12.42 H new ATOM 0 HG LEU A 59 -4.317 12.670 1.513 1.00 71.50 H new ATOM 0 HD11 LEU A 59 -6.632 12.498 2.335 1.00 21.32 H new ATOM 0 HD12 LEU A 59 -5.601 11.202 2.987 1.00 21.32 H new ATOM 0 HD13 LEU A 59 -6.040 12.591 4.010 1.00 21.32 H new ATOM 0 HD21 LEU A 59 -5.674 14.706 1.799 1.00 33.44 H new ATOM 0 HD22 LEU A 59 -5.043 14.889 3.453 1.00 33.44 H new ATOM 0 HD23 LEU A 59 -3.942 15.024 2.061 1.00 33.44 H new ATOM 623 N GLY A 60 -1.307 12.430 5.583 1.00 54.22 N ATOM 624 CA GLY A 60 -0.365 11.666 6.380 1.00 72.21 C ATOM 625 C GLY A 60 -0.334 12.114 7.827 1.00 1.35 C ATOM 626 O GLY A 60 0.143 11.387 8.698 1.00 11.54 O ATOM 0 H GLY A 60 -0.882 13.041 4.886 1.00 54.22 H new ATOM 0 HA2 GLY A 60 -0.629 10.609 6.335 1.00 72.21 H new ATOM 0 HA3 GLY A 60 0.632 11.764 5.951 1.00 72.21 H new ATOM 630 N SER A 61 -0.843 13.314 8.085 1.00 4.14 N ATOM 631 CA SER A 61 -0.865 13.860 9.437 1.00 1.23 C ATOM 632 C SER A 61 -2.138 13.443 10.169 1.00 33.14 C ATOM 633 O SER A 61 -2.083 12.758 11.190 1.00 43.52 O ATOM 634 CB SER A 61 -0.764 15.386 9.396 1.00 13.14 C ATOM 635 OG SER A 61 0.391 15.839 10.080 1.00 63.22 O ATOM 0 H SER A 61 -1.246 13.927 7.376 1.00 4.14 H new ATOM 0 HA SER A 61 -0.007 13.461 9.978 1.00 1.23 H new ATOM 0 HB2 SER A 61 -0.733 15.724 8.360 1.00 13.14 H new ATOM 0 HB3 SER A 61 -1.654 15.825 9.848 1.00 13.14 H new ATOM 0 HG SER A 61 0.434 16.817 10.038 1.00 63.22 H new ATOM 641 N ASN A 62 -3.283 13.862 9.640 1.00 31.22 N ATOM 642 CA ASN A 62 -4.569 13.534 10.243 1.00 31.45 C ATOM 643 C ASN A 62 -4.693 12.032 10.475 1.00 73.55 C ATOM 644 O ASN A 62 -4.075 11.231 9.774 1.00 54.32 O ATOM 645 CB ASN A 62 -5.713 14.020 9.349 1.00 13.43 C ATOM 646 CG ASN A 62 -6.997 14.241 10.125 1.00 23.14 C ATOM 647 OD1 ASN A 62 -7.754 13.304 10.377 1.00 61.15 O ATOM 648 ND2 ASN A 62 -7.250 15.488 10.506 1.00 20.24 N ATOM 0 H ASN A 62 -3.346 14.429 8.795 1.00 31.22 H new ATOM 0 HA ASN A 62 -4.630 14.039 11.207 1.00 31.45 H new ATOM 0 HB2 ASN A 62 -5.421 14.951 8.863 1.00 13.43 H new ATOM 0 HB3 ASN A 62 -5.890 13.289 8.560 1.00 13.43 H new ATOM 0 HD21 ASN A 62 -8.100 15.699 11.029 1.00 20.24 H new ATOM 0 HD22 ASN A 62 -6.594 16.235 10.275 1.00 20.24 H new ATOM 655 N VAL A 63 -5.497 11.655 11.465 1.00 25.41 N ATOM 656 CA VAL A 63 -5.704 10.250 11.790 1.00 4.52 C ATOM 657 C VAL A 63 -6.094 9.451 10.551 1.00 61.11 C ATOM 658 O VAL A 63 -5.573 8.363 10.312 1.00 32.03 O ATOM 659 CB VAL A 63 -6.795 10.076 12.864 1.00 61.31 C ATOM 660 CG1 VAL A 63 -8.064 10.809 12.458 1.00 74.22 C ATOM 661 CG2 VAL A 63 -7.074 8.600 13.104 1.00 12.02 C ATOM 0 H VAL A 63 -6.016 12.305 12.056 1.00 25.41 H new ATOM 0 HA VAL A 63 -4.758 9.873 12.180 1.00 4.52 H new ATOM 0 HB VAL A 63 -6.436 10.510 13.797 1.00 61.31 H new ATOM 0 HG11 VAL A 63 -8.824 10.675 13.228 1.00 74.22 H new ATOM 0 HG12 VAL A 63 -7.849 11.871 12.341 1.00 74.22 H new ATOM 0 HG13 VAL A 63 -8.430 10.407 11.513 1.00 74.22 H new ATOM 0 HG21 VAL A 63 -7.847 8.495 13.865 1.00 12.02 H new ATOM 0 HG22 VAL A 63 -7.413 8.138 12.177 1.00 12.02 H new ATOM 0 HG23 VAL A 63 -6.162 8.108 13.442 1.00 12.02 H new ATOM 671 N MET A 64 -7.014 10.001 9.765 1.00 61.20 N ATOM 672 CA MET A 64 -7.474 9.340 8.549 1.00 3.10 C ATOM 673 C MET A 64 -7.840 7.885 8.826 1.00 70.24 C ATOM 674 O MET A 64 -7.404 6.981 8.115 1.00 33.41 O ATOM 675 CB MET A 64 -6.394 9.410 7.467 1.00 12.44 C ATOM 676 CG MET A 64 -6.945 9.325 6.053 1.00 21.14 C ATOM 677 SD MET A 64 -7.645 10.886 5.485 1.00 63.40 S ATOM 678 CE MET A 64 -9.362 10.677 5.950 1.00 12.42 C ATOM 0 H MET A 64 -7.455 10.902 9.948 1.00 61.20 H new ATOM 0 HA MET A 64 -8.366 9.859 8.197 1.00 3.10 H new ATOM 0 HB2 MET A 64 -5.841 10.343 7.577 1.00 12.44 H new ATOM 0 HB3 MET A 64 -5.684 8.598 7.621 1.00 12.44 H new ATOM 0 HG2 MET A 64 -6.148 9.020 5.375 1.00 21.14 H new ATOM 0 HG3 MET A 64 -7.712 8.551 6.012 1.00 21.14 H new ATOM 0 HE1 MET A 64 -9.992 11.285 5.300 1.00 12.42 H new ATOM 0 HE2 MET A 64 -9.641 9.628 5.848 1.00 12.42 H new ATOM 0 HE3 MET A 64 -9.499 10.990 6.985 1.00 12.42 H new ATOM 688 N GLU A 65 -8.643 7.669 9.863 1.00 11.45 N ATOM 689 CA GLU A 65 -9.066 6.324 10.232 1.00 22.43 C ATOM 690 C GLU A 65 -10.356 5.941 9.514 1.00 24.51 C ATOM 691 O GLU A 65 -10.863 6.696 8.684 1.00 55.23 O ATOM 692 CB GLU A 65 -9.265 6.225 11.747 1.00 74.14 C ATOM 693 CG GLU A 65 -8.267 5.308 12.434 1.00 45.31 C ATOM 694 CD GLU A 65 -8.828 4.673 13.691 1.00 75.44 C ATOM 695 OE1 GLU A 65 -9.351 5.418 14.547 1.00 64.44 O ATOM 696 OE2 GLU A 65 -8.743 3.434 13.820 1.00 62.30 O ATOM 0 H GLU A 65 -9.013 8.407 10.462 1.00 11.45 H new ATOM 0 HA GLU A 65 -8.282 5.630 9.928 1.00 22.43 H new ATOM 0 HB2 GLU A 65 -9.188 7.222 12.181 1.00 74.14 H new ATOM 0 HB3 GLU A 65 -10.274 5.866 11.950 1.00 74.14 H new ATOM 0 HG2 GLU A 65 -7.962 4.524 11.740 1.00 45.31 H new ATOM 0 HG3 GLU A 65 -7.372 5.876 12.687 1.00 45.31 H new ATOM 703 N GLU A 66 -10.882 4.765 9.838 1.00 13.11 N ATOM 704 CA GLU A 66 -12.112 4.283 9.221 1.00 23.52 C ATOM 705 C GLU A 66 -13.273 5.230 9.511 1.00 74.04 C ATOM 706 O GLU A 66 -14.046 5.572 8.615 1.00 23.44 O ATOM 707 CB GLU A 66 -12.447 2.878 9.730 1.00 2.44 C ATOM 708 CG GLU A 66 -12.524 2.781 11.244 1.00 3.43 C ATOM 709 CD GLU A 66 -12.652 1.351 11.732 1.00 41.24 C ATOM 710 OE1 GLU A 66 -13.113 0.496 10.948 1.00 4.50 O ATOM 711 OE2 GLU A 66 -12.290 1.089 12.898 1.00 43.30 O ATOM 0 H GLU A 66 -10.476 4.128 10.524 1.00 13.11 H new ATOM 0 HA GLU A 66 -11.957 4.245 8.143 1.00 23.52 H new ATOM 0 HB2 GLU A 66 -13.401 2.565 9.305 1.00 2.44 H new ATOM 0 HB3 GLU A 66 -11.692 2.180 9.368 1.00 2.44 H new ATOM 0 HG2 GLU A 66 -11.631 3.231 11.679 1.00 3.43 H new ATOM 0 HG3 GLU A 66 -13.377 3.359 11.598 1.00 3.43 H new ATOM 718 N GLN A 67 -13.389 5.649 10.766 1.00 72.24 N ATOM 719 CA GLN A 67 -14.456 6.555 11.174 1.00 45.32 C ATOM 720 C GLN A 67 -14.305 7.912 10.495 1.00 64.44 C ATOM 721 O GLN A 67 -15.283 8.495 10.026 1.00 22.22 O ATOM 722 CB GLN A 67 -14.454 6.730 12.694 1.00 34.34 C ATOM 723 CG GLN A 67 -15.622 7.551 13.213 1.00 20.25 C ATOM 724 CD GLN A 67 -16.944 6.815 13.115 1.00 13.13 C ATOM 725 OE1 GLN A 67 -17.109 5.735 13.682 1.00 43.45 O ATOM 726 NE2 GLN A 67 -17.894 7.397 12.392 1.00 40.24 N ATOM 0 H GLN A 67 -12.757 5.376 11.519 1.00 72.24 H new ATOM 0 HA GLN A 67 -15.406 6.118 10.868 1.00 45.32 H new ATOM 0 HB2 GLN A 67 -14.474 5.747 13.165 1.00 34.34 H new ATOM 0 HB3 GLN A 67 -13.522 7.209 12.995 1.00 34.34 H new ATOM 0 HG2 GLN A 67 -15.437 7.821 14.253 1.00 20.25 H new ATOM 0 HG3 GLN A 67 -15.686 8.481 12.649 1.00 20.25 H new ATOM 0 HE21 GLN A 67 -17.713 8.293 11.939 1.00 40.24 H new ATOM 0 HE22 GLN A 67 -18.804 6.948 12.290 1.00 40.24 H new ATOM 735 N ASP A 68 -13.075 8.411 10.446 1.00 4.04 N ATOM 736 CA ASP A 68 -12.796 9.701 9.824 1.00 33.33 C ATOM 737 C ASP A 68 -13.390 9.766 8.421 1.00 4.50 C ATOM 738 O ASP A 68 -13.908 10.801 8.002 1.00 73.34 O ATOM 739 CB ASP A 68 -11.288 9.947 9.766 1.00 2.30 C ATOM 740 CG ASP A 68 -10.861 11.130 10.612 1.00 73.53 C ATOM 741 OD1 ASP A 68 -11.529 11.402 11.631 1.00 64.33 O ATOM 742 OD2 ASP A 68 -9.859 11.784 10.254 1.00 32.30 O ATOM 0 H ASP A 68 -12.254 7.942 10.830 1.00 4.04 H new ATOM 0 HA ASP A 68 -13.259 10.479 10.431 1.00 33.33 H new ATOM 0 HB2 ASP A 68 -10.764 9.054 10.105 1.00 2.30 H new ATOM 0 HB3 ASP A 68 -10.990 10.118 8.731 1.00 2.30 H new ATOM 747 N LEU A 69 -13.310 8.654 7.698 1.00 54.14 N ATOM 748 CA LEU A 69 -13.838 8.585 6.340 1.00 21.05 C ATOM 749 C LEU A 69 -15.363 8.541 6.351 1.00 72.33 C ATOM 750 O LEU A 69 -16.015 9.040 5.433 1.00 32.02 O ATOM 751 CB LEU A 69 -13.286 7.355 5.618 1.00 63.04 C ATOM 752 CG LEU A 69 -11.783 7.114 5.756 1.00 52.11 C ATOM 753 CD1 LEU A 69 -11.498 5.643 6.015 1.00 43.12 C ATOM 754 CD2 LEU A 69 -11.050 7.588 4.509 1.00 20.54 C ATOM 0 H LEU A 69 -12.885 7.788 8.030 1.00 54.14 H new ATOM 0 HA LEU A 69 -13.522 9.482 5.808 1.00 21.05 H new ATOM 0 HB2 LEU A 69 -13.810 6.475 5.990 1.00 63.04 H new ATOM 0 HB3 LEU A 69 -13.524 7.444 4.558 1.00 63.04 H new ATOM 0 HG LEU A 69 -11.420 7.689 6.608 1.00 52.11 H new ATOM 0 HD11 LEU A 69 -10.423 5.492 6.110 1.00 43.12 H new ATOM 0 HD12 LEU A 69 -11.991 5.334 6.937 1.00 43.12 H new ATOM 0 HD13 LEU A 69 -11.876 5.047 5.184 1.00 43.12 H new ATOM 0 HD21 LEU A 69 -9.981 7.409 4.625 1.00 20.54 H new ATOM 0 HD22 LEU A 69 -11.418 7.041 3.641 1.00 20.54 H new ATOM 0 HD23 LEU A 69 -11.226 8.654 4.367 1.00 20.54 H new ATOM 766 N ARG A 70 -15.926 7.941 7.395 1.00 23.24 N ATOM 767 CA ARG A 70 -17.373 7.832 7.525 1.00 72.12 C ATOM 768 C ARG A 70 -17.988 9.178 7.899 1.00 55.23 C ATOM 769 O ARG A 70 -19.048 9.549 7.394 1.00 53.31 O ATOM 770 CB ARG A 70 -17.735 6.785 8.580 1.00 3.23 C ATOM 771 CG ARG A 70 -19.215 6.444 8.618 1.00 42.20 C ATOM 772 CD ARG A 70 -19.439 4.948 8.771 1.00 62.45 C ATOM 773 NE ARG A 70 -20.680 4.512 8.137 1.00 4.14 N ATOM 774 CZ ARG A 70 -21.888 4.816 8.598 1.00 70.41 C ATOM 775 NH1 ARG A 70 -22.017 5.553 9.692 1.00 24.21 N ATOM 776 NH2 ARG A 70 -22.970 4.382 7.965 1.00 34.32 N ATOM 0 H ARG A 70 -15.401 7.523 8.163 1.00 23.24 H new ATOM 0 HA ARG A 70 -17.776 7.522 6.561 1.00 72.12 H new ATOM 0 HB2 ARG A 70 -17.166 5.875 8.387 1.00 3.23 H new ATOM 0 HB3 ARG A 70 -17.430 7.149 9.561 1.00 3.23 H new ATOM 0 HG2 ARG A 70 -19.689 6.970 9.446 1.00 42.20 H new ATOM 0 HG3 ARG A 70 -19.693 6.793 7.703 1.00 42.20 H new ATOM 0 HD2 ARG A 70 -18.599 4.409 8.332 1.00 62.45 H new ATOM 0 HD3 ARG A 70 -19.464 4.692 9.830 1.00 62.45 H new ATOM 0 HE ARG A 70 -20.616 3.942 7.293 1.00 4.14 H new ATOM 0 HH11 ARG A 70 -21.187 5.888 10.182 1.00 24.21 H new ATOM 0 HH12 ARG A 70 -22.946 5.785 10.044 1.00 24.21 H new ATOM 0 HH21 ARG A 70 -22.875 3.814 7.123 1.00 34.32 H new ATOM 0 HH22 ARG A 70 -23.897 4.616 8.320 1.00 34.32 H new ATOM 790 N ASP A 71 -17.316 9.904 8.786 1.00 53.33 N ATOM 791 CA ASP A 71 -17.795 11.208 9.226 1.00 60.01 C ATOM 792 C ASP A 71 -17.882 12.180 8.054 1.00 72.41 C ATOM 793 O ASP A 71 -18.790 13.011 7.989 1.00 71.35 O ATOM 794 CB ASP A 71 -16.873 11.776 10.307 1.00 14.22 C ATOM 795 CG ASP A 71 -17.483 12.964 11.024 1.00 62.44 C ATOM 796 OD1 ASP A 71 -18.581 12.811 11.599 1.00 31.13 O ATOM 797 OD2 ASP A 71 -16.862 14.048 11.008 1.00 72.31 O ATOM 0 H ASP A 71 -16.438 9.611 9.214 1.00 53.33 H new ATOM 0 HA ASP A 71 -18.794 11.078 9.642 1.00 60.01 H new ATOM 0 HB2 ASP A 71 -16.645 10.995 11.033 1.00 14.22 H new ATOM 0 HB3 ASP A 71 -15.928 12.075 9.854 1.00 14.22 H new ATOM 802 N ILE A 72 -16.933 12.071 7.130 1.00 1.12 N ATOM 803 CA ILE A 72 -16.904 12.940 5.959 1.00 75.31 C ATOM 804 C ILE A 72 -17.891 12.466 4.898 1.00 44.42 C ATOM 805 O ILE A 72 -18.215 13.199 3.965 1.00 12.52 O ATOM 806 CB ILE A 72 -15.494 13.006 5.343 1.00 24.03 C ATOM 807 CG1 ILE A 72 -15.058 11.618 4.864 1.00 55.23 C ATOM 808 CG2 ILE A 72 -14.500 13.561 6.351 1.00 63.04 C ATOM 809 CD1 ILE A 72 -13.817 11.640 3.999 1.00 0.34 C ATOM 0 H ILE A 72 -16.175 11.390 7.169 1.00 1.12 H new ATOM 0 HA ILE A 72 -17.190 13.936 6.297 1.00 75.31 H new ATOM 0 HB ILE A 72 -15.520 13.675 4.483 1.00 24.03 H new ATOM 0 HG12 ILE A 72 -14.875 10.984 5.732 1.00 55.23 H new ATOM 0 HG13 ILE A 72 -15.874 11.163 4.303 1.00 55.23 H new ATOM 0 HG21 ILE A 72 -13.508 13.601 5.900 1.00 63.04 H new ATOM 0 HG22 ILE A 72 -14.805 14.565 6.648 1.00 63.04 H new ATOM 0 HG23 ILE A 72 -14.473 12.916 7.229 1.00 63.04 H new ATOM 0 HD11 ILE A 72 -13.566 10.623 3.696 1.00 0.34 H new ATOM 0 HD12 ILE A 72 -14.002 12.247 3.113 1.00 0.34 H new ATOM 0 HD13 ILE A 72 -12.987 12.065 4.564 1.00 0.34 H new ATOM 821 N GLY A 73 -18.366 11.233 5.048 1.00 1.12 N ATOM 822 CA GLY A 73 -19.313 10.683 4.095 1.00 1.33 C ATOM 823 C GLY A 73 -18.907 9.307 3.604 1.00 11.10 C ATOM 824 O GLY A 73 -19.742 8.409 3.493 1.00 73.00 O ATOM 0 H GLY A 73 -18.112 10.606 5.811 1.00 1.12 H new ATOM 0 HA2 GLY A 73 -20.298 10.624 4.558 1.00 1.33 H new ATOM 0 HA3 GLY A 73 -19.401 11.358 3.244 1.00 1.33 H new ATOM 828 N ILE A 74 -17.622 9.141 3.309 1.00 51.04 N ATOM 829 CA ILE A 74 -17.108 7.865 2.827 1.00 31.22 C ATOM 830 C ILE A 74 -17.407 6.743 3.816 1.00 75.21 C ATOM 831 O ILE A 74 -16.698 6.571 4.807 1.00 30.33 O ATOM 832 CB ILE A 74 -15.589 7.926 2.582 1.00 44.54 C ATOM 833 CG1 ILE A 74 -15.249 9.089 1.646 1.00 61.11 C ATOM 834 CG2 ILE A 74 -15.093 6.610 2.002 1.00 22.03 C ATOM 835 CD1 ILE A 74 -13.769 9.222 1.363 1.00 70.13 C ATOM 0 H ILE A 74 -16.918 9.874 3.395 1.00 51.04 H new ATOM 0 HA ILE A 74 -17.612 7.658 1.883 1.00 31.22 H new ATOM 0 HB ILE A 74 -15.088 8.092 3.535 1.00 44.54 H new ATOM 0 HG12 ILE A 74 -15.780 8.954 0.704 1.00 61.11 H new ATOM 0 HG13 ILE A 74 -15.612 10.018 2.087 1.00 61.11 H new ATOM 0 HG21 ILE A 74 -14.018 6.669 1.834 1.00 22.03 H new ATOM 0 HG22 ILE A 74 -15.308 5.801 2.700 1.00 22.03 H new ATOM 0 HG23 ILE A 74 -15.598 6.416 1.056 1.00 22.03 H new ATOM 0 HD11 ILE A 74 -13.601 10.066 0.694 1.00 70.13 H new ATOM 0 HD12 ILE A 74 -13.233 9.388 2.298 1.00 70.13 H new ATOM 0 HD13 ILE A 74 -13.405 8.308 0.894 1.00 70.13 H new ATOM 847 N SER A 75 -18.461 5.981 3.538 1.00 25.45 N ATOM 848 CA SER A 75 -18.855 4.877 4.405 1.00 13.40 C ATOM 849 C SER A 75 -18.707 3.541 3.682 1.00 74.40 C ATOM 850 O SER A 75 -18.874 2.478 4.280 1.00 20.24 O ATOM 851 CB SER A 75 -20.301 5.059 4.872 1.00 21.25 C ATOM 852 OG SER A 75 -21.049 5.814 3.935 1.00 33.10 O ATOM 0 H SER A 75 -19.057 6.108 2.720 1.00 25.45 H new ATOM 0 HA SER A 75 -18.197 4.876 5.274 1.00 13.40 H new ATOM 0 HB2 SER A 75 -20.767 4.083 5.012 1.00 21.25 H new ATOM 0 HB3 SER A 75 -20.313 5.560 5.840 1.00 21.25 H new ATOM 0 HG SER A 75 -20.698 6.728 3.897 1.00 33.10 H new ATOM 858 N ASP A 76 -18.391 3.605 2.394 1.00 53.52 N ATOM 859 CA ASP A 76 -18.218 2.400 1.589 1.00 32.34 C ATOM 860 C ASP A 76 -16.862 1.756 1.860 1.00 34.05 C ATOM 861 O ASP A 76 -15.886 2.425 2.201 1.00 20.20 O ATOM 862 CB ASP A 76 -18.352 2.732 0.102 1.00 33.23 C ATOM 863 CG ASP A 76 -19.707 2.348 -0.458 1.00 62.33 C ATOM 864 OD1 ASP A 76 -20.694 2.378 0.307 1.00 10.22 O ATOM 865 OD2 ASP A 76 -19.780 2.017 -1.659 1.00 35.40 O ATOM 0 H ASP A 76 -18.249 4.477 1.884 1.00 53.52 H new ATOM 0 HA ASP A 76 -18.998 1.691 1.867 1.00 32.34 H new ATOM 0 HB2 ASP A 76 -18.191 3.800 -0.045 1.00 33.23 H new ATOM 0 HB3 ASP A 76 -17.572 2.213 -0.455 1.00 33.23 H new ATOM 870 N PRO A 77 -16.797 0.425 1.705 1.00 11.41 N ATOM 871 CA PRO A 77 -15.566 -0.338 1.928 1.00 74.34 C ATOM 872 C PRO A 77 -14.512 -0.065 0.860 1.00 3.05 C ATOM 873 O PRO A 77 -13.344 0.164 1.173 1.00 54.31 O ATOM 874 CB PRO A 77 -16.035 -1.794 1.857 1.00 62.34 C ATOM 875 CG PRO A 77 -17.261 -1.757 1.013 1.00 3.44 C ATOM 876 CD PRO A 77 -17.921 -0.435 1.300 1.00 12.32 C ATOM 0 HA PRO A 77 -15.088 -0.074 2.872 1.00 74.34 H new ATOM 0 HB2 PRO A 77 -15.271 -2.435 1.417 1.00 62.34 H new ATOM 0 HB3 PRO A 77 -16.250 -2.189 2.850 1.00 62.34 H new ATOM 0 HG2 PRO A 77 -17.010 -1.847 -0.044 1.00 3.44 H new ATOM 0 HG3 PRO A 77 -17.926 -2.586 1.254 1.00 3.44 H new ATOM 0 HD2 PRO A 77 -18.432 -0.042 0.421 1.00 12.32 H new ATOM 0 HD3 PRO A 77 -18.667 -0.521 2.090 1.00 12.32 H new ATOM 884 N GLN A 78 -14.934 -0.091 -0.400 1.00 22.03 N ATOM 885 CA GLN A 78 -14.025 0.153 -1.514 1.00 20.20 C ATOM 886 C GLN A 78 -13.649 1.630 -1.595 1.00 31.22 C ATOM 887 O GLN A 78 -12.767 2.015 -2.362 1.00 34.23 O ATOM 888 CB GLN A 78 -14.663 -0.296 -2.829 1.00 23.11 C ATOM 889 CG GLN A 78 -16.018 0.340 -3.096 1.00 52.33 C ATOM 890 CD GLN A 78 -17.122 -0.686 -3.258 1.00 11.41 C ATOM 891 OE1 GLN A 78 -17.713 -1.139 -2.278 1.00 41.05 O ATOM 892 NE2 GLN A 78 -17.407 -1.058 -4.501 1.00 41.45 N ATOM 0 H GLN A 78 -15.898 -0.278 -0.675 1.00 22.03 H new ATOM 0 HA GLN A 78 -13.117 -0.426 -1.343 1.00 20.20 H new ATOM 0 HB2 GLN A 78 -13.989 -0.055 -3.651 1.00 23.11 H new ATOM 0 HB3 GLN A 78 -14.776 -1.380 -2.817 1.00 23.11 H new ATOM 0 HG2 GLN A 78 -16.268 1.011 -2.274 1.00 52.33 H new ATOM 0 HG3 GLN A 78 -15.958 0.949 -3.998 1.00 52.33 H new ATOM 0 HE21 GLN A 78 -16.892 -0.657 -5.284 1.00 41.45 H new ATOM 0 HE22 GLN A 78 -18.141 -1.745 -4.672 1.00 41.45 H new ATOM 901 N HIS A 79 -14.326 2.452 -0.799 1.00 40.31 N ATOM 902 CA HIS A 79 -14.063 3.887 -0.782 1.00 53.12 C ATOM 903 C HIS A 79 -13.294 4.282 0.475 1.00 14.42 C ATOM 904 O HIS A 79 -12.689 5.354 0.532 1.00 71.44 O ATOM 905 CB HIS A 79 -15.375 4.668 -0.857 1.00 4.55 C ATOM 906 CG HIS A 79 -16.129 4.451 -2.133 1.00 33.05 C ATOM 907 ND1 HIS A 79 -17.295 5.119 -2.441 1.00 23.33 N ATOM 908 CD2 HIS A 79 -15.876 3.636 -3.183 1.00 44.31 C ATOM 909 CE1 HIS A 79 -17.728 4.722 -3.625 1.00 34.04 C ATOM 910 NE2 HIS A 79 -16.884 3.823 -4.097 1.00 70.41 N ATOM 0 H HIS A 79 -15.060 2.150 -0.158 1.00 40.31 H new ATOM 0 HA HIS A 79 -13.454 4.131 -1.652 1.00 53.12 H new ATOM 0 HB2 HIS A 79 -16.008 4.381 -0.017 1.00 4.55 H new ATOM 0 HB3 HIS A 79 -15.162 5.731 -0.747 1.00 4.55 H new ATOM 0 HD2 HIS A 79 -15.037 2.963 -3.284 1.00 44.31 H new ATOM 0 HE1 HIS A 79 -18.620 5.073 -4.122 1.00 34.04 H new ATOM 0 HE2 HIS A 79 -16.967 3.345 -4.994 1.00 70.41 H new ATOM 918 N ARG A 80 -13.321 3.411 1.478 1.00 4.22 N ATOM 919 CA ARG A 80 -12.627 3.672 2.735 1.00 30.13 C ATOM 920 C ARG A 80 -11.190 3.162 2.677 1.00 13.34 C ATOM 921 O ARG A 80 -10.262 3.842 3.115 1.00 23.11 O ATOM 922 CB ARG A 80 -13.368 3.010 3.897 1.00 5.54 C ATOM 923 CG ARG A 80 -14.170 3.986 4.743 1.00 32.10 C ATOM 924 CD ARG A 80 -14.345 3.476 6.165 1.00 61.34 C ATOM 925 NE ARG A 80 -14.945 2.145 6.200 1.00 63.42 N ATOM 926 CZ ARG A 80 -15.578 1.651 7.258 1.00 71.04 C ATOM 927 NH1 ARG A 80 -15.694 2.375 8.362 1.00 64.32 N ATOM 928 NH2 ARG A 80 -16.097 0.431 7.213 1.00 51.11 N ATOM 0 H ARG A 80 -13.815 2.519 1.446 1.00 4.22 H new ATOM 0 HA ARG A 80 -12.606 4.750 2.894 1.00 30.13 H new ATOM 0 HB2 ARG A 80 -14.040 2.248 3.502 1.00 5.54 H new ATOM 0 HB3 ARG A 80 -12.646 2.499 4.534 1.00 5.54 H new ATOM 0 HG2 ARG A 80 -13.667 4.953 4.761 1.00 32.10 H new ATOM 0 HG3 ARG A 80 -15.148 4.145 4.289 1.00 32.10 H new ATOM 0 HD2 ARG A 80 -13.375 3.450 6.662 1.00 61.34 H new ATOM 0 HD3 ARG A 80 -14.971 4.171 6.725 1.00 61.34 H new ATOM 0 HE ARG A 80 -14.874 1.562 5.366 1.00 63.42 H new ATOM 0 HH11 ARG A 80 -15.297 3.314 8.400 1.00 64.32 H new ATOM 0 HH12 ARG A 80 -16.181 1.994 9.173 1.00 64.32 H new ATOM 0 HH21 ARG A 80 -16.010 -0.129 6.365 1.00 51.11 H new ATOM 0 HH22 ARG A 80 -16.583 0.053 8.026 1.00 51.11 H new ATOM 942 N ARG A 81 -11.014 1.961 2.135 1.00 52.33 N ATOM 943 CA ARG A 81 -9.691 1.360 2.022 1.00 13.14 C ATOM 944 C ARG A 81 -8.867 2.059 0.944 1.00 31.35 C ATOM 945 O ARG A 81 -7.645 2.165 1.053 1.00 21.33 O ATOM 946 CB ARG A 81 -9.810 -0.131 1.701 1.00 64.45 C ATOM 947 CG ARG A 81 -9.550 -1.034 2.896 1.00 51.20 C ATOM 948 CD ARG A 81 -8.121 -1.553 2.901 1.00 20.30 C ATOM 949 NE ARG A 81 -8.045 -2.942 3.343 1.00 44.34 N ATOM 950 CZ ARG A 81 -6.980 -3.715 3.157 1.00 62.31 C ATOM 951 NH1 ARG A 81 -5.908 -3.236 2.541 1.00 63.52 N ATOM 952 NH2 ARG A 81 -6.987 -4.970 3.589 1.00 72.44 N ATOM 0 H ARG A 81 -11.771 1.385 1.767 1.00 52.33 H new ATOM 0 HA ARG A 81 -9.183 1.479 2.979 1.00 13.14 H new ATOM 0 HB2 ARG A 81 -10.809 -0.332 1.315 1.00 64.45 H new ATOM 0 HB3 ARG A 81 -9.105 -0.381 0.908 1.00 64.45 H new ATOM 0 HG2 ARG A 81 -9.742 -0.484 3.817 1.00 51.20 H new ATOM 0 HG3 ARG A 81 -10.244 -1.875 2.876 1.00 51.20 H new ATOM 0 HD2 ARG A 81 -7.701 -1.468 1.899 1.00 20.30 H new ATOM 0 HD3 ARG A 81 -7.511 -0.930 3.556 1.00 20.30 H new ATOM 0 HE ARG A 81 -8.853 -3.341 3.821 1.00 44.34 H new ATOM 0 HH11 ARG A 81 -5.899 -2.272 2.208 1.00 63.52 H new ATOM 0 HH12 ARG A 81 -5.092 -3.832 2.400 1.00 63.52 H new ATOM 0 HH21 ARG A 81 -7.810 -5.341 4.064 1.00 72.44 H new ATOM 0 HH22 ARG A 81 -6.170 -5.563 3.446 1.00 72.44 H new ATOM 966 N LYS A 82 -9.543 2.533 -0.096 1.00 13.53 N ATOM 967 CA LYS A 82 -8.875 3.222 -1.194 1.00 64.41 C ATOM 968 C LYS A 82 -8.370 4.591 -0.750 1.00 20.04 C ATOM 969 O LYS A 82 -7.266 5.004 -1.110 1.00 33.00 O ATOM 970 CB LYS A 82 -9.828 3.378 -2.380 1.00 4.21 C ATOM 971 CG LYS A 82 -9.133 3.326 -3.731 1.00 41.51 C ATOM 972 CD LYS A 82 -10.129 3.138 -4.863 1.00 45.43 C ATOM 973 CE LYS A 82 -9.524 2.343 -6.011 1.00 33.41 C ATOM 974 NZ LYS A 82 -10.160 1.004 -6.153 1.00 53.50 N ATOM 0 H LYS A 82 -10.554 2.453 -0.202 1.00 13.53 H new ATOM 0 HA LYS A 82 -8.019 2.621 -1.500 1.00 64.41 H new ATOM 0 HB2 LYS A 82 -10.580 2.590 -2.337 1.00 4.21 H new ATOM 0 HB3 LYS A 82 -10.356 4.327 -2.289 1.00 4.21 H new ATOM 0 HG2 LYS A 82 -8.572 4.247 -3.888 1.00 41.51 H new ATOM 0 HG3 LYS A 82 -8.412 2.508 -3.739 1.00 41.51 H new ATOM 0 HD2 LYS A 82 -11.014 2.623 -4.489 1.00 45.43 H new ATOM 0 HD3 LYS A 82 -10.457 4.112 -5.226 1.00 45.43 H new ATOM 0 HE2 LYS A 82 -9.640 2.901 -6.940 1.00 33.41 H new ATOM 0 HE3 LYS A 82 -8.454 2.221 -5.844 1.00 33.41 H new ATOM 0 HZ1 LYS A 82 -9.721 0.493 -6.945 1.00 53.50 H new ATOM 0 HZ2 LYS A 82 -10.027 0.462 -5.275 1.00 53.50 H new ATOM 0 HZ3 LYS A 82 -11.177 1.120 -6.338 1.00 53.50 H new ATOM 988 N LEU A 83 -9.182 5.290 0.035 1.00 25.51 N ATOM 989 CA LEU A 83 -8.817 6.613 0.529 1.00 70.13 C ATOM 990 C LEU A 83 -7.760 6.512 1.624 1.00 75.12 C ATOM 991 O LEU A 83 -7.056 7.481 1.915 1.00 34.51 O ATOM 992 CB LEU A 83 -10.053 7.338 1.064 1.00 44.33 C ATOM 993 CG LEU A 83 -10.216 8.796 0.630 1.00 35.54 C ATOM 994 CD1 LEU A 83 -9.098 9.651 1.205 1.00 35.52 C ATOM 995 CD2 LEU A 83 -10.245 8.900 -0.887 1.00 61.21 C ATOM 0 H LEU A 83 -10.098 4.963 0.343 1.00 25.51 H new ATOM 0 HA LEU A 83 -8.401 7.182 -0.302 1.00 70.13 H new ATOM 0 HB2 LEU A 83 -10.938 6.785 0.750 1.00 44.33 H new ATOM 0 HB3 LEU A 83 -10.026 7.305 2.153 1.00 44.33 H new ATOM 0 HG LEU A 83 -11.165 9.168 1.017 1.00 35.54 H new ATOM 0 HD11 LEU A 83 -9.230 10.685 0.886 1.00 35.52 H new ATOM 0 HD12 LEU A 83 -9.125 9.601 2.294 1.00 35.52 H new ATOM 0 HD13 LEU A 83 -8.137 9.281 0.848 1.00 35.52 H new ATOM 0 HD21 LEU A 83 -10.362 9.944 -1.178 1.00 61.21 H new ATOM 0 HD22 LEU A 83 -9.313 8.511 -1.296 1.00 61.21 H new ATOM 0 HD23 LEU A 83 -11.082 8.320 -1.276 1.00 61.21 H new ATOM 1007 N LEU A 84 -7.652 5.334 2.228 1.00 52.43 N ATOM 1008 CA LEU A 84 -6.678 5.104 3.290 1.00 3.44 C ATOM 1009 C LEU A 84 -5.358 4.595 2.719 1.00 72.44 C ATOM 1010 O LEU A 84 -4.300 4.781 3.318 1.00 40.35 O ATOM 1011 CB LEU A 84 -7.228 4.101 4.305 1.00 62.31 C ATOM 1012 CG LEU A 84 -7.607 4.669 5.674 1.00 2.22 C ATOM 1013 CD1 LEU A 84 -8.380 5.969 5.516 1.00 61.53 C ATOM 1014 CD2 LEU A 84 -8.419 3.656 6.465 1.00 42.04 C ATOM 0 H LEU A 84 -8.227 4.523 2.001 1.00 52.43 H new ATOM 0 HA LEU A 84 -6.493 6.054 3.791 1.00 3.44 H new ATOM 0 HB2 LEU A 84 -8.109 3.626 3.875 1.00 62.31 H new ATOM 0 HB3 LEU A 84 -6.484 3.318 4.452 1.00 62.31 H new ATOM 0 HG LEU A 84 -6.691 4.880 6.226 1.00 2.22 H new ATOM 0 HD11 LEU A 84 -8.641 6.359 6.500 1.00 61.53 H new ATOM 0 HD12 LEU A 84 -7.763 6.697 4.989 1.00 61.53 H new ATOM 0 HD13 LEU A 84 -9.290 5.784 4.945 1.00 61.53 H new ATOM 0 HD21 LEU A 84 -8.680 4.077 7.436 1.00 42.04 H new ATOM 0 HD22 LEU A 84 -9.330 3.413 5.918 1.00 42.04 H new ATOM 0 HD23 LEU A 84 -7.830 2.750 6.609 1.00 42.04 H new ATOM 1026 N GLN A 85 -5.431 3.955 1.556 1.00 74.24 N ATOM 1027 CA GLN A 85 -4.242 3.422 0.903 1.00 44.01 C ATOM 1028 C GLN A 85 -3.490 4.520 0.158 1.00 32.52 C ATOM 1029 O GLN A 85 -2.260 4.567 0.177 1.00 55.32 O ATOM 1030 CB GLN A 85 -4.624 2.302 -0.066 1.00 61.43 C ATOM 1031 CG GLN A 85 -3.529 1.266 -0.263 1.00 71.24 C ATOM 1032 CD GLN A 85 -4.079 -0.126 -0.506 1.00 43.33 C ATOM 1033 OE1 GLN A 85 -4.206 -0.926 0.421 1.00 34.44 O ATOM 1034 NE2 GLN A 85 -4.409 -0.421 -1.758 1.00 23.34 N ATOM 0 H GLN A 85 -6.300 3.793 1.048 1.00 74.24 H new ATOM 0 HA GLN A 85 -3.587 3.018 1.674 1.00 44.01 H new ATOM 0 HB2 GLN A 85 -5.521 1.804 0.303 1.00 61.43 H new ATOM 0 HB3 GLN A 85 -4.876 2.739 -1.032 1.00 61.43 H new ATOM 0 HG2 GLN A 85 -2.905 1.559 -1.108 1.00 71.24 H new ATOM 0 HG3 GLN A 85 -2.887 1.250 0.617 1.00 71.24 H new ATOM 0 HE21 GLN A 85 -4.287 0.274 -2.495 1.00 23.34 H new ATOM 0 HE22 GLN A 85 -4.785 -1.342 -1.983 1.00 23.34 H new ATOM 1043 N ALA A 86 -4.238 5.401 -0.497 1.00 13.42 N ATOM 1044 CA ALA A 86 -3.642 6.501 -1.247 1.00 23.11 C ATOM 1045 C ALA A 86 -3.159 7.605 -0.313 1.00 41.35 C ATOM 1046 O ALA A 86 -2.337 8.437 -0.694 1.00 54.52 O ATOM 1047 CB ALA A 86 -4.641 7.055 -2.252 1.00 11.45 C ATOM 0 H ALA A 86 -5.257 5.375 -0.524 1.00 13.42 H new ATOM 0 HA ALA A 86 -2.777 6.115 -1.786 1.00 23.11 H new ATOM 0 HB1 ALA A 86 -4.184 7.875 -2.805 1.00 11.45 H new ATOM 0 HB2 ALA A 86 -4.933 6.267 -2.947 1.00 11.45 H new ATOM 0 HB3 ALA A 86 -5.523 7.420 -1.725 1.00 11.45 H new ATOM 1053 N ALA A 87 -3.677 7.606 0.911 1.00 50.32 N ATOM 1054 CA ALA A 87 -3.297 8.608 1.899 1.00 1.44 C ATOM 1055 C ALA A 87 -2.036 8.190 2.648 1.00 72.32 C ATOM 1056 O ALA A 87 -1.166 9.015 2.927 1.00 20.43 O ATOM 1057 CB ALA A 87 -4.439 8.843 2.878 1.00 23.42 C ATOM 0 H ALA A 87 -4.360 6.925 1.242 1.00 50.32 H new ATOM 0 HA ALA A 87 -3.085 9.539 1.373 1.00 1.44 H new ATOM 0 HB1 ALA A 87 -4.142 9.594 3.610 1.00 23.42 H new ATOM 0 HB2 ALA A 87 -5.317 9.193 2.335 1.00 23.42 H new ATOM 0 HB3 ALA A 87 -4.677 7.911 3.390 1.00 23.42 H new ATOM 1063 N ARG A 88 -1.942 6.904 2.970 1.00 40.04 N ATOM 1064 CA ARG A 88 -0.787 6.378 3.687 1.00 15.24 C ATOM 1065 C ARG A 88 0.419 6.257 2.761 1.00 1.23 C ATOM 1066 O ARG A 88 1.564 6.266 3.213 1.00 31.43 O ATOM 1067 CB ARG A 88 -1.117 5.012 4.294 1.00 34.33 C ATOM 1068 CG ARG A 88 -1.101 5.002 5.814 1.00 20.20 C ATOM 1069 CD ARG A 88 -2.480 4.705 6.383 1.00 33.11 C ATOM 1070 NE ARG A 88 -2.409 3.894 7.594 1.00 14.11 N ATOM 1071 CZ ARG A 88 -1.959 4.348 8.759 1.00 23.21 C ATOM 1072 NH1 ARG A 88 -1.541 5.603 8.868 1.00 42.15 N ATOM 1073 NH2 ARG A 88 -1.925 3.550 9.817 1.00 35.20 N ATOM 0 H ARG A 88 -2.652 6.207 2.746 1.00 40.04 H new ATOM 0 HA ARG A 88 -0.539 7.075 4.488 1.00 15.24 H new ATOM 0 HB2 ARG A 88 -2.101 4.698 3.947 1.00 34.33 H new ATOM 0 HB3 ARG A 88 -0.400 4.278 3.927 1.00 34.33 H new ATOM 0 HG2 ARG A 88 -0.392 4.253 6.167 1.00 20.20 H new ATOM 0 HG3 ARG A 88 -0.755 5.968 6.182 1.00 20.20 H new ATOM 0 HD2 ARG A 88 -2.991 5.642 6.604 1.00 33.11 H new ATOM 0 HD3 ARG A 88 -3.077 4.186 5.633 1.00 33.11 H new ATOM 0 HE ARG A 88 -2.722 2.925 7.543 1.00 14.11 H new ATOM 0 HH11 ARG A 88 -1.565 6.221 8.057 1.00 42.15 H new ATOM 0 HH12 ARG A 88 -1.196 5.950 9.763 1.00 42.15 H new ATOM 0 HH21 ARG A 88 -2.245 2.585 9.738 1.00 35.20 H new ATOM 0 HH22 ARG A 88 -1.579 3.901 10.710 1.00 35.20 H new ATOM 1087 N SER A 89 0.155 6.147 1.463 1.00 60.43 N ATOM 1088 CA SER A 89 1.218 6.020 0.474 1.00 31.34 C ATOM 1089 C SER A 89 1.968 7.339 0.312 1.00 64.31 C ATOM 1090 O SER A 89 3.013 7.397 -0.338 1.00 22.54 O ATOM 1091 CB SER A 89 0.641 5.580 -0.873 1.00 41.01 C ATOM 1092 OG SER A 89 -0.323 6.507 -1.343 1.00 40.14 O ATOM 0 H SER A 89 -0.787 6.143 1.072 1.00 60.43 H new ATOM 0 HA SER A 89 1.919 5.263 0.825 1.00 31.34 H new ATOM 0 HB2 SER A 89 1.445 5.485 -1.603 1.00 41.01 H new ATOM 0 HB3 SER A 89 0.184 4.595 -0.772 1.00 41.01 H new ATOM 0 HG SER A 89 -0.558 6.293 -2.270 1.00 40.14 H new