USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=10 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= 0.0339 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.688 X(o=-0.69,f=-0.53) USER MOD Single : A 43 GLN : amide:sc= -2.07 K(o=-2.1,f=-0.77) USER MOD Single : A 44 TYR OH : rot -76:sc= 1.24 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ -172:sc= 1.66 (180deg=1.52) USER MOD Single : A 51 ASN : amide:sc= -5.03! C(o=-5!,f=-4.4!) USER MOD Single : A 57 HIS : no HD1:sc= 0 X(o=0,f=-0.0047) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -1.73 K(o=-1.7,f=-2.9) USER MOD Single : A 64 MET CE :methyl -162:sc= -2.34 (180deg=-3.22!) USER MOD Single : A 67 GLN : amide:sc= -0.0791 K(o=-0.079,f=-1.7!) USER MOD Single : A 75 SER OG : rot 180:sc= 0.00589 USER MOD Single : A 78 GLN : amide:sc= -0.0132 X(o=-0.013,f=-0.013) USER MOD Single : A 79 HIS : no HD1:sc= -2.76! C(o=-2.8!,f=-3!) USER MOD Single : A 82 LYS NZ :NH3+ 158:sc= -0.0236 (180deg=-0.265) USER MOD Single : A 85 GLN : amide:sc=-0.000279 X(o=-0.00028,f=-0.00028) USER MOD Single : A 89 SER OG : rot -28:sc= 0.26 USER MOD ----------------------------------------------------------------- ATOM 163 N SER A 31 -4.196 17.825 -6.436 1.00 15.30 N ATOM 164 CA SER A 31 -5.183 18.338 -5.494 1.00 20.14 C ATOM 165 C SER A 31 -6.163 17.242 -5.084 1.00 72.11 C ATOM 166 O SER A 31 -6.042 16.093 -5.511 1.00 2.02 O ATOM 167 CB SER A 31 -5.945 19.513 -6.110 1.00 15.13 C ATOM 168 OG SER A 31 -6.492 20.349 -5.105 1.00 35.43 O ATOM 0 HA SER A 31 -4.655 18.682 -4.605 1.00 20.14 H new ATOM 0 HB2 SER A 31 -5.275 20.093 -6.745 1.00 15.13 H new ATOM 0 HB3 SER A 31 -6.744 19.137 -6.750 1.00 15.13 H new ATOM 0 HG SER A 31 -6.972 21.093 -5.524 1.00 35.43 H new ATOM 174 N VAL A 32 -7.134 17.606 -4.252 1.00 21.10 N ATOM 175 CA VAL A 32 -8.136 16.656 -3.785 1.00 5.34 C ATOM 176 C VAL A 32 -8.906 16.048 -4.953 1.00 4.34 C ATOM 177 O VAL A 32 -8.958 14.828 -5.107 1.00 0.24 O ATOM 178 CB VAL A 32 -9.134 17.322 -2.819 1.00 43.33 C ATOM 179 CG1 VAL A 32 -10.196 16.326 -2.378 1.00 72.24 C ATOM 180 CG2 VAL A 32 -8.404 17.903 -1.617 1.00 3.55 C ATOM 0 H VAL A 32 -7.248 18.552 -3.888 1.00 21.10 H new ATOM 0 HA VAL A 32 -7.601 15.867 -3.257 1.00 5.34 H new ATOM 0 HB VAL A 32 -9.631 18.138 -3.343 1.00 43.33 H new ATOM 0 HG11 VAL A 32 -10.892 16.814 -1.696 1.00 72.24 H new ATOM 0 HG12 VAL A 32 -10.738 15.962 -3.251 1.00 72.24 H new ATOM 0 HG13 VAL A 32 -9.720 15.487 -1.871 1.00 72.24 H new ATOM 0 HG21 VAL A 32 -9.124 18.370 -0.945 1.00 3.55 H new ATOM 0 HG22 VAL A 32 -7.879 17.106 -1.090 1.00 3.55 H new ATOM 0 HG23 VAL A 32 -7.685 18.650 -1.954 1.00 3.55 H new ATOM 190 N GLY A 33 -9.500 16.908 -5.774 1.00 71.41 N ATOM 191 CA GLY A 33 -10.258 16.437 -6.918 1.00 1.03 C ATOM 192 C GLY A 33 -9.467 15.474 -7.781 1.00 4.54 C ATOM 193 O GLY A 33 -9.836 14.308 -7.917 1.00 23.33 O ATOM 0 H GLY A 33 -9.470 17.922 -5.667 1.00 71.41 H new ATOM 0 HA2 GLY A 33 -11.167 15.946 -6.570 1.00 1.03 H new ATOM 0 HA3 GLY A 33 -10.567 17.290 -7.521 1.00 1.03 H new ATOM 197 N GLU A 34 -8.379 15.963 -8.367 1.00 14.20 N ATOM 198 CA GLU A 34 -7.536 15.136 -9.223 1.00 2.12 C ATOM 199 C GLU A 34 -7.144 13.842 -8.515 1.00 53.45 C ATOM 200 O GLU A 34 -7.264 12.755 -9.079 1.00 72.43 O ATOM 201 CB GLU A 34 -6.279 15.906 -9.634 1.00 30.02 C ATOM 202 CG GLU A 34 -5.247 15.048 -10.348 1.00 30.44 C ATOM 203 CD GLU A 34 -5.766 14.478 -11.654 1.00 41.34 C ATOM 204 OE1 GLU A 34 -6.214 15.267 -12.511 1.00 3.31 O ATOM 205 OE2 GLU A 34 -5.722 13.240 -11.818 1.00 13.54 O ATOM 0 H GLU A 34 -8.061 16.927 -8.265 1.00 14.20 H new ATOM 0 HA GLU A 34 -8.107 14.882 -10.116 1.00 2.12 H new ATOM 0 HB2 GLU A 34 -6.565 16.732 -10.285 1.00 30.02 H new ATOM 0 HB3 GLU A 34 -5.824 16.343 -8.745 1.00 30.02 H new ATOM 0 HG2 GLU A 34 -4.357 15.645 -10.545 1.00 30.44 H new ATOM 0 HG3 GLU A 34 -4.944 14.230 -9.694 1.00 30.44 H new ATOM 212 N TRP A 35 -6.677 13.970 -7.279 1.00 34.44 N ATOM 213 CA TRP A 35 -6.267 12.810 -6.494 1.00 74.51 C ATOM 214 C TRP A 35 -7.364 11.753 -6.471 1.00 42.13 C ATOM 215 O TRP A 35 -7.137 10.600 -6.840 1.00 42.12 O ATOM 216 CB TRP A 35 -5.920 13.234 -5.065 1.00 72.25 C ATOM 217 CG TRP A 35 -5.681 12.076 -4.145 1.00 42.51 C ATOM 218 CD1 TRP A 35 -5.059 10.899 -4.453 1.00 34.01 C ATOM 219 CD2 TRP A 35 -6.060 11.983 -2.767 1.00 43.01 C ATOM 220 NE1 TRP A 35 -5.030 10.080 -3.350 1.00 22.00 N ATOM 221 CE2 TRP A 35 -5.636 10.722 -2.303 1.00 40.11 C ATOM 222 CE3 TRP A 35 -6.714 12.842 -1.882 1.00 34.34 C ATOM 223 CZ2 TRP A 35 -5.848 10.303 -0.992 1.00 54.43 C ATOM 224 CZ3 TRP A 35 -6.925 12.424 -0.580 1.00 62.41 C ATOM 225 CH2 TRP A 35 -6.492 11.164 -0.145 1.00 53.30 C ATOM 0 H TRP A 35 -6.572 14.864 -6.798 1.00 34.44 H new ATOM 0 HA TRP A 35 -5.383 12.378 -6.963 1.00 74.51 H new ATOM 0 HB2 TRP A 35 -5.030 13.862 -5.086 1.00 72.25 H new ATOM 0 HB3 TRP A 35 -6.731 13.844 -4.667 1.00 72.25 H new ATOM 0 HD1 TRP A 35 -4.650 10.649 -5.421 1.00 34.01 H new ATOM 0 HE1 TRP A 35 -4.623 9.145 -3.316 1.00 22.00 H new ATOM 0 HE3 TRP A 35 -7.049 13.816 -2.208 1.00 34.34 H new ATOM 0 HZ2 TRP A 35 -5.516 9.332 -0.655 1.00 54.43 H new ATOM 0 HZ3 TRP A 35 -7.432 13.080 0.113 1.00 62.41 H new ATOM 0 HH2 TRP A 35 -6.670 10.867 0.878 1.00 53.30 H new ATOM 236 N LEU A 36 -8.555 12.151 -6.036 1.00 32.21 N ATOM 237 CA LEU A 36 -9.689 11.235 -5.967 1.00 63.31 C ATOM 238 C LEU A 36 -10.105 10.776 -7.360 1.00 40.04 C ATOM 239 O LEU A 36 -10.630 9.676 -7.530 1.00 0.32 O ATOM 240 CB LEU A 36 -10.870 11.909 -5.266 1.00 64.11 C ATOM 241 CG LEU A 36 -10.624 12.370 -3.829 1.00 54.14 C ATOM 242 CD1 LEU A 36 -11.544 13.527 -3.474 1.00 32.45 C ATOM 243 CD2 LEU A 36 -10.819 11.215 -2.857 1.00 61.13 C ATOM 0 H LEU A 36 -8.760 13.101 -5.726 1.00 32.21 H new ATOM 0 HA LEU A 36 -9.384 10.360 -5.393 1.00 63.31 H new ATOM 0 HB2 LEU A 36 -11.172 12.774 -5.857 1.00 64.11 H new ATOM 0 HB3 LEU A 36 -11.710 11.215 -5.265 1.00 64.11 H new ATOM 0 HG LEU A 36 -9.593 12.715 -3.751 1.00 54.14 H new ATOM 0 HD11 LEU A 36 -11.354 13.841 -2.448 1.00 32.45 H new ATOM 0 HD12 LEU A 36 -11.356 14.362 -4.150 1.00 32.45 H new ATOM 0 HD13 LEU A 36 -12.582 13.209 -3.570 1.00 32.45 H new ATOM 0 HD21 LEU A 36 -10.640 11.562 -1.839 1.00 61.13 H new ATOM 0 HD22 LEU A 36 -11.839 10.839 -2.938 1.00 61.13 H new ATOM 0 HD23 LEU A 36 -10.118 10.415 -3.097 1.00 61.13 H new ATOM 255 N GLU A 37 -9.865 11.626 -8.354 1.00 14.23 N ATOM 256 CA GLU A 37 -10.214 11.305 -9.733 1.00 44.15 C ATOM 257 C GLU A 37 -9.351 10.163 -10.262 1.00 3.12 C ATOM 258 O GLU A 37 -9.772 9.405 -11.134 1.00 3.23 O ATOM 259 CB GLU A 37 -10.049 12.538 -10.625 1.00 0.32 C ATOM 260 CG GLU A 37 -11.355 13.042 -11.214 1.00 25.55 C ATOM 261 CD GLU A 37 -11.377 12.972 -12.729 1.00 54.15 C ATOM 262 OE1 GLU A 37 -11.259 11.853 -13.271 1.00 22.41 O ATOM 263 OE2 GLU A 37 -11.512 14.033 -13.371 1.00 72.55 O ATOM 0 H GLU A 37 -9.431 12.541 -8.230 1.00 14.23 H new ATOM 0 HA GLU A 37 -11.257 10.988 -9.752 1.00 44.15 H new ATOM 0 HB2 GLU A 37 -9.590 13.338 -10.044 1.00 0.32 H new ATOM 0 HB3 GLU A 37 -9.362 12.299 -11.437 1.00 0.32 H new ATOM 0 HG2 GLU A 37 -12.181 12.453 -10.815 1.00 25.55 H new ATOM 0 HG3 GLU A 37 -11.517 14.073 -10.899 1.00 25.55 H new ATOM 270 N SER A 38 -8.139 10.049 -9.727 1.00 41.52 N ATOM 271 CA SER A 38 -7.214 9.003 -10.146 1.00 43.50 C ATOM 272 C SER A 38 -7.668 7.639 -9.635 1.00 44.21 C ATOM 273 O SER A 38 -7.295 6.603 -10.185 1.00 32.52 O ATOM 274 CB SER A 38 -5.803 9.307 -9.639 1.00 63.23 C ATOM 275 OG SER A 38 -4.824 8.662 -10.436 1.00 32.02 O ATOM 0 H SER A 38 -7.775 10.668 -9.003 1.00 41.52 H new ATOM 0 HA SER A 38 -7.203 8.978 -11.236 1.00 43.50 H new ATOM 0 HB2 SER A 38 -5.633 10.384 -9.650 1.00 63.23 H new ATOM 0 HB3 SER A 38 -5.707 8.980 -8.604 1.00 63.23 H new ATOM 0 HG SER A 38 -3.931 8.873 -10.092 1.00 32.02 H new ATOM 281 N ILE A 39 -8.475 7.648 -8.580 1.00 24.35 N ATOM 282 CA ILE A 39 -8.980 6.413 -7.994 1.00 60.42 C ATOM 283 C ILE A 39 -10.444 6.191 -8.358 1.00 1.15 C ATOM 284 O ILE A 39 -10.952 5.073 -8.281 1.00 3.33 O ATOM 285 CB ILE A 39 -8.840 6.417 -6.461 1.00 4.50 C ATOM 286 CG1 ILE A 39 -9.690 7.534 -5.852 1.00 20.12 C ATOM 287 CG2 ILE A 39 -7.381 6.580 -6.063 1.00 42.04 C ATOM 288 CD1 ILE A 39 -9.769 7.480 -4.343 1.00 5.35 C ATOM 0 H ILE A 39 -8.793 8.497 -8.113 1.00 24.35 H new ATOM 0 HA ILE A 39 -8.378 5.602 -8.403 1.00 60.42 H new ATOM 0 HB ILE A 39 -9.198 5.462 -6.076 1.00 4.50 H new ATOM 0 HG12 ILE A 39 -9.278 8.497 -6.152 1.00 20.12 H new ATOM 0 HG13 ILE A 39 -10.698 7.477 -6.263 1.00 20.12 H new ATOM 0 HG21 ILE A 39 -7.298 6.581 -4.976 1.00 42.04 H new ATOM 0 HG22 ILE A 39 -6.798 5.754 -6.471 1.00 42.04 H new ATOM 0 HG23 ILE A 39 -7.000 7.522 -6.457 1.00 42.04 H new ATOM 0 HD11 ILE A 39 -10.387 8.302 -3.981 1.00 5.35 H new ATOM 0 HD12 ILE A 39 -10.209 6.532 -4.035 1.00 5.35 H new ATOM 0 HD13 ILE A 39 -8.767 7.568 -3.923 1.00 5.35 H new ATOM 300 N GLY A 40 -11.119 7.265 -8.758 1.00 71.22 N ATOM 301 CA GLY A 40 -12.518 7.167 -9.130 1.00 52.30 C ATOM 302 C GLY A 40 -13.449 7.526 -7.989 1.00 71.13 C ATOM 303 O GLY A 40 -14.606 7.106 -7.966 1.00 33.14 O ATOM 0 H GLY A 40 -10.721 8.201 -8.831 1.00 71.22 H new ATOM 0 HA2 GLY A 40 -12.713 7.827 -9.975 1.00 52.30 H new ATOM 0 HA3 GLY A 40 -12.732 6.151 -9.463 1.00 52.30 H new ATOM 307 N LEU A 41 -12.943 8.304 -7.038 1.00 43.40 N ATOM 308 CA LEU A 41 -13.736 8.718 -5.887 1.00 52.32 C ATOM 309 C LEU A 41 -13.921 10.233 -5.869 1.00 52.54 C ATOM 310 O LEU A 41 -14.349 10.804 -4.867 1.00 74.32 O ATOM 311 CB LEU A 41 -13.067 8.260 -4.589 1.00 71.33 C ATOM 312 CG LEU A 41 -14.006 7.935 -3.428 1.00 41.42 C ATOM 313 CD1 LEU A 41 -14.893 6.749 -3.774 1.00 31.25 C ATOM 314 CD2 LEU A 41 -13.212 7.658 -2.161 1.00 14.14 C ATOM 0 H LEU A 41 -11.987 8.660 -7.042 1.00 43.40 H new ATOM 0 HA LEU A 41 -14.718 8.251 -5.967 1.00 52.32 H new ATOM 0 HB2 LEU A 41 -12.469 7.375 -4.805 1.00 71.33 H new ATOM 0 HB3 LEU A 41 -12.377 9.039 -4.265 1.00 71.33 H new ATOM 0 HG LEU A 41 -14.645 8.800 -3.250 1.00 41.42 H new ATOM 0 HD11 LEU A 41 -15.555 6.533 -2.935 1.00 31.25 H new ATOM 0 HD12 LEU A 41 -15.490 6.986 -4.655 1.00 31.25 H new ATOM 0 HD13 LEU A 41 -14.271 5.878 -3.980 1.00 31.25 H new ATOM 0 HD21 LEU A 41 -13.897 7.429 -1.345 1.00 14.14 H new ATOM 0 HD22 LEU A 41 -12.547 6.810 -2.326 1.00 14.14 H new ATOM 0 HD23 LEU A 41 -12.621 8.537 -1.902 1.00 14.14 H new ATOM 326 N GLN A 42 -13.597 10.876 -6.986 1.00 45.22 N ATOM 327 CA GLN A 42 -13.728 12.324 -7.100 1.00 5.41 C ATOM 328 C GLN A 42 -15.148 12.769 -6.764 1.00 10.21 C ATOM 329 O GLN A 42 -15.373 13.914 -6.373 1.00 21.41 O ATOM 330 CB GLN A 42 -13.358 12.783 -8.511 1.00 41.24 C ATOM 331 CG GLN A 42 -12.900 14.231 -8.580 1.00 13.20 C ATOM 332 CD GLN A 42 -13.776 15.076 -9.484 1.00 4.11 C ATOM 333 OE1 GLN A 42 -13.278 15.816 -10.333 1.00 55.42 O ATOM 334 NE2 GLN A 42 -15.087 14.971 -9.307 1.00 33.04 N ATOM 0 H GLN A 42 -13.242 10.417 -7.825 1.00 45.22 H new ATOM 0 HA GLN A 42 -13.043 12.782 -6.386 1.00 5.41 H new ATOM 0 HB2 GLN A 42 -12.566 12.141 -8.897 1.00 41.24 H new ATOM 0 HB3 GLN A 42 -14.221 12.652 -9.164 1.00 41.24 H new ATOM 0 HG2 GLN A 42 -12.902 14.657 -7.577 1.00 13.20 H new ATOM 0 HG3 GLN A 42 -11.872 14.266 -8.940 1.00 13.20 H new ATOM 0 HE21 GLN A 42 -15.456 14.345 -8.591 1.00 33.04 H new ATOM 0 HE22 GLN A 42 -15.725 15.516 -9.887 1.00 33.04 H new ATOM 343 N GLN A 43 -16.102 11.856 -6.920 1.00 23.01 N ATOM 344 CA GLN A 43 -17.500 12.156 -6.635 1.00 42.31 C ATOM 345 C GLN A 43 -17.698 12.469 -5.154 1.00 31.15 C ATOM 346 O GLN A 43 -18.534 13.297 -4.792 1.00 2.15 O ATOM 347 CB GLN A 43 -18.390 10.982 -7.043 1.00 30.54 C ATOM 348 CG GLN A 43 -18.079 9.694 -6.296 1.00 13.14 C ATOM 349 CD GLN A 43 -17.898 8.510 -7.224 1.00 4.30 C ATOM 350 OE1 GLN A 43 -18.510 8.443 -8.290 1.00 75.43 O ATOM 351 NE2 GLN A 43 -17.053 7.567 -6.823 1.00 32.55 N ATOM 0 H GLN A 43 -15.932 10.903 -7.242 1.00 23.01 H new ATOM 0 HA GLN A 43 -17.782 13.034 -7.215 1.00 42.31 H new ATOM 0 HB2 GLN A 43 -19.432 11.250 -6.870 1.00 30.54 H new ATOM 0 HB3 GLN A 43 -18.279 10.807 -8.113 1.00 30.54 H new ATOM 0 HG2 GLN A 43 -17.172 9.830 -5.706 1.00 13.14 H new ATOM 0 HG3 GLN A 43 -18.886 9.481 -5.595 1.00 13.14 H new ATOM 0 HE21 GLN A 43 -16.567 7.663 -5.932 1.00 32.55 H new ATOM 0 HE22 GLN A 43 -16.890 6.746 -7.407 1.00 32.55 H new ATOM 360 N TYR A 44 -16.925 11.803 -4.305 1.00 53.33 N ATOM 361 CA TYR A 44 -17.017 12.008 -2.865 1.00 21.31 C ATOM 362 C TYR A 44 -16.107 13.148 -2.418 1.00 21.55 C ATOM 363 O TYR A 44 -15.940 13.390 -1.223 1.00 1.25 O ATOM 364 CB TYR A 44 -16.647 10.723 -2.121 1.00 62.50 C ATOM 365 CG TYR A 44 -17.803 10.107 -1.367 1.00 71.52 C ATOM 366 CD1 TYR A 44 -18.605 10.877 -0.533 1.00 40.54 C ATOM 367 CD2 TYR A 44 -18.094 8.753 -1.488 1.00 74.53 C ATOM 368 CE1 TYR A 44 -19.661 10.317 0.158 1.00 14.14 C ATOM 369 CE2 TYR A 44 -19.150 8.185 -0.801 1.00 74.14 C ATOM 370 CZ TYR A 44 -19.931 8.971 0.020 1.00 22.33 C ATOM 371 OH TYR A 44 -20.983 8.409 0.707 1.00 21.24 O ATOM 0 H TYR A 44 -16.227 11.116 -4.589 1.00 53.33 H new ATOM 0 HA TYR A 44 -18.047 12.274 -2.626 1.00 21.31 H new ATOM 0 HB2 TYR A 44 -16.262 9.996 -2.837 1.00 62.50 H new ATOM 0 HB3 TYR A 44 -15.840 10.938 -1.420 1.00 62.50 H new ATOM 0 HD1 TYR A 44 -18.399 11.931 -0.424 1.00 40.54 H new ATOM 0 HD2 TYR A 44 -17.484 8.134 -2.130 1.00 74.53 H new ATOM 0 HE1 TYR A 44 -20.273 10.930 0.804 1.00 14.14 H new ATOM 0 HE2 TYR A 44 -19.362 7.131 -0.906 1.00 74.14 H new ATOM 0 HH TYR A 44 -20.737 8.299 1.649 1.00 21.24 H new ATOM 381 N GLU A 45 -15.521 13.844 -3.387 1.00 23.43 N ATOM 382 CA GLU A 45 -14.629 14.960 -3.093 1.00 45.35 C ATOM 383 C GLU A 45 -15.340 16.022 -2.260 1.00 61.44 C ATOM 384 O GLU A 45 -14.796 16.520 -1.274 1.00 44.32 O ATOM 385 CB GLU A 45 -14.106 15.578 -4.391 1.00 32.34 C ATOM 386 CG GLU A 45 -13.352 16.881 -4.183 1.00 42.53 C ATOM 387 CD GLU A 45 -14.071 18.073 -4.784 1.00 53.30 C ATOM 388 OE1 GLU A 45 -14.886 18.697 -4.073 1.00 31.32 O ATOM 389 OE2 GLU A 45 -13.816 18.384 -5.967 1.00 53.20 O ATOM 0 H GLU A 45 -15.648 13.655 -4.381 1.00 23.43 H new ATOM 0 HA GLU A 45 -13.787 14.577 -2.516 1.00 45.35 H new ATOM 0 HB2 GLU A 45 -13.449 14.863 -4.885 1.00 32.34 H new ATOM 0 HB3 GLU A 45 -14.946 15.757 -5.063 1.00 32.34 H new ATOM 0 HG2 GLU A 45 -13.210 17.048 -3.115 1.00 42.53 H new ATOM 0 HG3 GLU A 45 -12.360 16.798 -4.628 1.00 42.53 H new ATOM 396 N SER A 46 -16.559 16.364 -2.664 1.00 74.45 N ATOM 397 CA SER A 46 -17.344 17.370 -1.958 1.00 53.41 C ATOM 398 C SER A 46 -17.374 17.083 -0.460 1.00 2.32 C ATOM 399 O SER A 46 -17.264 17.994 0.361 1.00 40.42 O ATOM 400 CB SER A 46 -18.771 17.414 -2.509 1.00 21.35 C ATOM 401 OG SER A 46 -19.524 18.444 -1.895 1.00 71.21 O ATOM 0 H SER A 46 -17.025 15.959 -3.476 1.00 74.45 H new ATOM 0 HA SER A 46 -16.871 18.340 -2.115 1.00 53.41 H new ATOM 0 HB2 SER A 46 -18.743 17.573 -3.587 1.00 21.35 H new ATOM 0 HB3 SER A 46 -19.259 16.454 -2.341 1.00 21.35 H new ATOM 0 HG SER A 46 -20.431 18.452 -2.266 1.00 71.21 H new ATOM 407 N LYS A 47 -17.524 15.810 -0.111 1.00 52.31 N ATOM 408 CA LYS A 47 -17.568 15.400 1.288 1.00 32.00 C ATOM 409 C LYS A 47 -16.212 15.606 1.958 1.00 25.31 C ATOM 410 O LYS A 47 -16.138 15.995 3.124 1.00 3.24 O ATOM 411 CB LYS A 47 -17.984 13.931 1.397 1.00 45.22 C ATOM 412 CG LYS A 47 -19.482 13.714 1.273 1.00 41.21 C ATOM 413 CD LYS A 47 -19.970 13.983 -0.140 1.00 40.34 C ATOM 414 CE LYS A 47 -21.219 13.175 -0.461 1.00 24.10 C ATOM 415 NZ LYS A 47 -21.056 12.374 -1.706 1.00 44.25 N ATOM 0 H LYS A 47 -17.617 15.044 -0.778 1.00 52.31 H new ATOM 0 HA LYS A 47 -18.305 16.019 1.800 1.00 32.00 H new ATOM 0 HB2 LYS A 47 -17.477 13.359 0.620 1.00 45.22 H new ATOM 0 HB3 LYS A 47 -17.646 13.536 2.355 1.00 45.22 H new ATOM 0 HG2 LYS A 47 -19.727 12.690 1.554 1.00 41.21 H new ATOM 0 HG3 LYS A 47 -20.004 14.369 1.970 1.00 41.21 H new ATOM 0 HD2 LYS A 47 -20.183 15.046 -0.257 1.00 40.34 H new ATOM 0 HD3 LYS A 47 -19.182 13.736 -0.852 1.00 40.34 H new ATOM 0 HE2 LYS A 47 -21.445 12.510 0.372 1.00 24.10 H new ATOM 0 HE3 LYS A 47 -22.069 13.848 -0.571 1.00 24.10 H new ATOM 0 HZ1 LYS A 47 -21.968 11.946 -1.965 1.00 44.25 H new ATOM 0 HZ2 LYS A 47 -20.733 12.993 -2.477 1.00 44.25 H new ATOM 0 HZ3 LYS A 47 -20.354 11.624 -1.547 1.00 44.25 H new ATOM 429 N LEU A 48 -15.144 15.344 1.213 1.00 0.24 N ATOM 430 CA LEU A 48 -13.791 15.503 1.735 1.00 61.20 C ATOM 431 C LEU A 48 -13.356 16.965 1.685 1.00 42.21 C ATOM 432 O LEU A 48 -12.285 17.321 2.178 1.00 23.30 O ATOM 433 CB LEU A 48 -12.811 14.640 0.937 1.00 13.43 C ATOM 434 CG LEU A 48 -11.565 14.170 1.688 1.00 44.52 C ATOM 435 CD1 LEU A 48 -11.122 12.805 1.186 1.00 2.33 C ATOM 436 CD2 LEU A 48 -10.440 15.184 1.544 1.00 4.51 C ATOM 0 H LEU A 48 -15.188 15.021 0.247 1.00 0.24 H new ATOM 0 HA LEU A 48 -13.789 15.178 2.775 1.00 61.20 H new ATOM 0 HB2 LEU A 48 -13.344 13.762 0.573 1.00 13.43 H new ATOM 0 HB3 LEU A 48 -12.491 15.204 0.061 1.00 13.43 H new ATOM 0 HG LEU A 48 -11.814 14.082 2.745 1.00 44.52 H new ATOM 0 HD11 LEU A 48 -10.234 12.487 1.732 1.00 2.33 H new ATOM 0 HD12 LEU A 48 -11.923 12.082 1.343 1.00 2.33 H new ATOM 0 HD13 LEU A 48 -10.891 12.866 0.122 1.00 2.33 H new ATOM 0 HD21 LEU A 48 -9.562 14.832 2.085 1.00 4.51 H new ATOM 0 HD22 LEU A 48 -10.192 15.305 0.489 1.00 4.51 H new ATOM 0 HD23 LEU A 48 -10.759 16.142 1.954 1.00 4.51 H new ATOM 448 N LEU A 49 -14.194 17.805 1.090 1.00 1.22 N ATOM 449 CA LEU A 49 -13.898 19.230 0.979 1.00 22.31 C ATOM 450 C LEU A 49 -14.724 20.037 1.975 1.00 21.04 C ATOM 451 O LEU A 49 -14.228 20.985 2.585 1.00 33.35 O ATOM 452 CB LEU A 49 -14.174 19.718 -0.444 1.00 14.24 C ATOM 453 CG LEU A 49 -14.049 21.225 -0.672 1.00 14.42 C ATOM 454 CD1 LEU A 49 -12.651 21.706 -0.314 1.00 13.31 C ATOM 455 CD2 LEU A 49 -14.382 21.575 -2.115 1.00 64.13 C ATOM 0 H LEU A 49 -15.084 17.525 0.677 1.00 1.22 H new ATOM 0 HA LEU A 49 -12.843 19.376 1.209 1.00 22.31 H new ATOM 0 HB2 LEU A 49 -13.487 19.210 -1.121 1.00 14.24 H new ATOM 0 HB3 LEU A 49 -15.182 19.411 -0.723 1.00 14.24 H new ATOM 0 HG LEU A 49 -14.762 21.732 -0.022 1.00 14.42 H new ATOM 0 HD11 LEU A 49 -12.582 22.781 -0.483 1.00 13.31 H new ATOM 0 HD12 LEU A 49 -12.449 21.490 0.735 1.00 13.31 H new ATOM 0 HD13 LEU A 49 -11.919 21.193 -0.937 1.00 13.31 H new ATOM 0 HD21 LEU A 49 -14.288 22.651 -2.259 1.00 64.13 H new ATOM 0 HD22 LEU A 49 -13.693 21.058 -2.783 1.00 64.13 H new ATOM 0 HD23 LEU A 49 -15.404 21.267 -2.338 1.00 64.13 H new ATOM 467 N LEU A 50 -15.986 19.655 2.138 1.00 22.22 N ATOM 468 CA LEU A 50 -16.881 20.341 3.062 1.00 12.15 C ATOM 469 C LEU A 50 -16.506 20.038 4.509 1.00 64.21 C ATOM 470 O LEU A 50 -16.919 20.745 5.428 1.00 41.21 O ATOM 471 CB LEU A 50 -18.331 19.927 2.801 1.00 52.32 C ATOM 472 CG LEU A 50 -19.316 21.066 2.530 1.00 62.43 C ATOM 473 CD1 LEU A 50 -20.736 20.531 2.438 1.00 30.14 C ATOM 474 CD2 LEU A 50 -19.214 22.128 3.615 1.00 52.43 C ATOM 0 H LEU A 50 -16.413 18.873 1.641 1.00 22.22 H new ATOM 0 HA LEU A 50 -16.781 21.414 2.897 1.00 12.15 H new ATOM 0 HB2 LEU A 50 -18.346 19.249 1.947 1.00 52.32 H new ATOM 0 HB3 LEU A 50 -18.687 19.362 3.663 1.00 52.32 H new ATOM 0 HG LEU A 50 -19.059 21.525 1.575 1.00 62.43 H new ATOM 0 HD11 LEU A 50 -21.423 21.355 2.245 1.00 30.14 H new ATOM 0 HD12 LEU A 50 -20.800 19.807 1.626 1.00 30.14 H new ATOM 0 HD13 LEU A 50 -21.004 20.047 3.377 1.00 30.14 H new ATOM 0 HD21 LEU A 50 -19.921 22.930 3.406 1.00 52.43 H new ATOM 0 HD22 LEU A 50 -19.445 21.683 4.583 1.00 52.43 H new ATOM 0 HD23 LEU A 50 -18.202 22.532 3.634 1.00 52.43 H new ATOM 486 N ASN A 51 -15.719 18.986 4.704 1.00 73.41 N ATOM 487 CA ASN A 51 -15.286 18.591 6.039 1.00 22.20 C ATOM 488 C ASN A 51 -13.919 19.183 6.365 1.00 10.20 C ATOM 489 O ASN A 51 -13.217 18.701 7.253 1.00 2.33 O ATOM 490 CB ASN A 51 -15.234 17.065 6.150 1.00 60.44 C ATOM 491 CG ASN A 51 -16.377 16.507 6.976 1.00 52.20 C ATOM 492 OD1 ASN A 51 -16.184 16.083 8.115 1.00 50.43 O ATOM 493 ND2 ASN A 51 -17.574 16.504 6.403 1.00 53.10 N ATOM 0 H ASN A 51 -15.368 18.391 3.954 1.00 73.41 H new ATOM 0 HA ASN A 51 -16.009 18.977 6.758 1.00 22.20 H new ATOM 0 HB2 ASN A 51 -15.264 16.629 5.151 1.00 60.44 H new ATOM 0 HB3 ASN A 51 -14.286 16.768 6.599 1.00 60.44 H new ATOM 0 HD21 ASN A 51 -18.381 16.140 6.910 1.00 53.10 H new ATOM 0 HD22 ASN A 51 -17.687 16.866 5.456 1.00 53.10 H new ATOM 500 N GLY A 52 -13.547 20.234 5.640 1.00 21.34 N ATOM 501 CA GLY A 52 -12.264 20.876 5.867 1.00 23.12 C ATOM 502 C GLY A 52 -11.116 19.887 5.885 1.00 64.40 C ATOM 503 O GLY A 52 -10.146 20.064 6.622 1.00 20.35 O ATOM 0 H GLY A 52 -14.111 20.652 4.900 1.00 21.34 H new ATOM 0 HA2 GLY A 52 -12.089 21.617 5.087 1.00 23.12 H new ATOM 0 HA3 GLY A 52 -12.292 21.412 6.816 1.00 23.12 H new ATOM 507 N PHE A 53 -11.226 18.841 5.073 1.00 4.22 N ATOM 508 CA PHE A 53 -10.189 17.818 5.000 1.00 32.51 C ATOM 509 C PHE A 53 -9.493 17.846 3.643 1.00 13.43 C ATOM 510 O PHE A 53 -8.713 16.952 3.315 1.00 72.43 O ATOM 511 CB PHE A 53 -10.791 16.433 5.249 1.00 31.13 C ATOM 512 CG PHE A 53 -9.978 15.586 6.185 1.00 64.31 C ATOM 513 CD1 PHE A 53 -8.595 15.594 6.124 1.00 41.10 C ATOM 514 CD2 PHE A 53 -10.599 14.780 7.126 1.00 44.33 C ATOM 515 CE1 PHE A 53 -7.844 14.816 6.986 1.00 24.22 C ATOM 516 CE2 PHE A 53 -9.853 14.000 7.990 1.00 63.41 C ATOM 517 CZ PHE A 53 -8.475 14.017 7.918 1.00 3.33 C ATOM 0 H PHE A 53 -12.022 18.679 4.456 1.00 4.22 H new ATOM 0 HA PHE A 53 -9.450 18.029 5.772 1.00 32.51 H new ATOM 0 HB2 PHE A 53 -11.795 16.550 5.657 1.00 31.13 H new ATOM 0 HB3 PHE A 53 -10.892 15.913 4.296 1.00 31.13 H new ATOM 0 HD1 PHE A 53 -8.097 16.215 5.395 1.00 41.10 H new ATOM 0 HD2 PHE A 53 -11.677 14.761 7.185 1.00 44.33 H new ATOM 0 HE1 PHE A 53 -6.766 14.834 6.930 1.00 24.22 H new ATOM 0 HE2 PHE A 53 -10.348 13.378 8.721 1.00 63.41 H new ATOM 0 HZ PHE A 53 -7.891 13.406 8.590 1.00 3.33 H new ATOM 527 N ASP A 54 -9.781 18.878 2.857 1.00 43.25 N ATOM 528 CA ASP A 54 -9.183 19.024 1.536 1.00 25.30 C ATOM 529 C ASP A 54 -7.664 19.138 1.636 1.00 32.24 C ATOM 530 O ASP A 54 -6.949 18.910 0.661 1.00 35.14 O ATOM 531 CB ASP A 54 -9.753 20.254 0.827 1.00 54.31 C ATOM 532 CG ASP A 54 -9.021 21.528 1.199 1.00 72.24 C ATOM 533 OD1 ASP A 54 -9.392 22.151 2.215 1.00 75.13 O ATOM 534 OD2 ASP A 54 -8.075 21.902 0.473 1.00 65.04 O ATOM 0 H ASP A 54 -10.426 19.626 3.113 1.00 43.25 H new ATOM 0 HA ASP A 54 -9.425 18.134 0.955 1.00 25.30 H new ATOM 0 HB2 ASP A 54 -9.695 20.107 -0.252 1.00 54.31 H new ATOM 0 HB3 ASP A 54 -10.808 20.358 1.079 1.00 54.31 H new ATOM 539 N ASP A 55 -7.180 19.494 2.821 1.00 74.21 N ATOM 540 CA ASP A 55 -5.747 19.637 3.049 1.00 64.43 C ATOM 541 C ASP A 55 -4.997 18.385 2.607 1.00 73.45 C ATOM 542 O ASP A 55 -5.000 17.368 3.301 1.00 55.34 O ATOM 543 CB ASP A 55 -5.470 19.917 4.527 1.00 14.55 C ATOM 544 CG ASP A 55 -6.159 21.176 5.017 1.00 65.11 C ATOM 545 OD1 ASP A 55 -6.555 22.003 4.170 1.00 43.45 O ATOM 546 OD2 ASP A 55 -6.300 21.335 6.248 1.00 74.22 O ATOM 0 H ASP A 55 -7.759 19.689 3.638 1.00 74.21 H new ATOM 0 HA ASP A 55 -5.393 20.479 2.454 1.00 64.43 H new ATOM 0 HB2 ASP A 55 -5.804 19.068 5.123 1.00 14.55 H new ATOM 0 HB3 ASP A 55 -4.395 20.011 4.681 1.00 14.55 H new ATOM 551 N VAL A 56 -4.356 18.464 1.445 1.00 2.04 N ATOM 552 CA VAL A 56 -3.602 17.338 0.909 1.00 33.13 C ATOM 553 C VAL A 56 -2.320 17.107 1.701 1.00 42.44 C ATOM 554 O VAL A 56 -1.749 16.017 1.677 1.00 53.32 O ATOM 555 CB VAL A 56 -3.245 17.555 -0.573 1.00 31.43 C ATOM 556 CG1 VAL A 56 -2.428 16.387 -1.103 1.00 14.15 C ATOM 557 CG2 VAL A 56 -4.505 17.755 -1.401 1.00 54.40 C ATOM 0 H VAL A 56 -4.344 19.297 0.857 1.00 2.04 H new ATOM 0 HA VAL A 56 -4.242 16.460 0.996 1.00 33.13 H new ATOM 0 HB VAL A 56 -2.638 18.457 -0.654 1.00 31.43 H new ATOM 0 HG11 VAL A 56 -2.185 16.559 -2.152 1.00 14.15 H new ATOM 0 HG12 VAL A 56 -1.507 16.297 -0.528 1.00 14.15 H new ATOM 0 HG13 VAL A 56 -3.005 15.467 -1.010 1.00 14.15 H new ATOM 0 HG21 VAL A 56 -4.234 17.907 -2.446 1.00 54.40 H new ATOM 0 HG22 VAL A 56 -5.140 16.873 -1.316 1.00 54.40 H new ATOM 0 HG23 VAL A 56 -5.045 18.628 -1.036 1.00 54.40 H new ATOM 567 N HIS A 57 -1.872 18.142 2.406 1.00 51.41 N ATOM 568 CA HIS A 57 -0.657 18.053 3.207 1.00 40.15 C ATOM 569 C HIS A 57 -0.982 17.652 4.643 1.00 32.12 C ATOM 570 O HIS A 57 -0.162 17.819 5.546 1.00 2.24 O ATOM 571 CB HIS A 57 0.086 19.388 3.195 1.00 5.31 C ATOM 572 CG HIS A 57 0.792 19.669 1.903 1.00 63.24 C ATOM 573 ND1 HIS A 57 0.134 20.061 0.757 1.00 24.20 N ATOM 574 CD2 HIS A 57 2.106 19.614 1.582 1.00 24.11 C ATOM 575 CE1 HIS A 57 1.013 20.233 -0.215 1.00 23.40 C ATOM 576 NE2 HIS A 57 2.217 19.969 0.260 1.00 2.32 N ATOM 0 H HIS A 57 -2.333 19.051 2.438 1.00 51.41 H new ATOM 0 HA HIS A 57 -0.018 17.286 2.769 1.00 40.15 H new ATOM 0 HB2 HIS A 57 -0.623 20.191 3.394 1.00 5.31 H new ATOM 0 HB3 HIS A 57 0.814 19.397 4.007 1.00 5.31 H new ATOM 0 HD2 HIS A 57 2.916 19.342 2.242 1.00 24.11 H new ATOM 0 HE1 HIS A 57 0.786 20.538 -1.226 1.00 23.40 H new ATOM 0 HE2 HIS A 57 3.088 20.020 -0.269 1.00 2.32 H new ATOM 584 N PHE A 58 -2.185 17.124 4.847 1.00 2.54 N ATOM 585 CA PHE A 58 -2.619 16.701 6.174 1.00 32.34 C ATOM 586 C PHE A 58 -3.071 15.243 6.158 1.00 21.42 C ATOM 587 O PHE A 58 -3.458 14.690 7.189 1.00 1.22 O ATOM 588 CB PHE A 58 -3.756 17.595 6.670 1.00 44.13 C ATOM 589 CG PHE A 58 -3.467 18.255 7.988 1.00 63.33 C ATOM 590 CD1 PHE A 58 -2.292 18.965 8.179 1.00 41.43 C ATOM 591 CD2 PHE A 58 -4.370 18.167 9.036 1.00 34.41 C ATOM 592 CE1 PHE A 58 -2.024 19.573 9.391 1.00 24.23 C ATOM 593 CE2 PHE A 58 -4.107 18.774 10.249 1.00 33.51 C ATOM 594 CZ PHE A 58 -2.933 19.479 10.426 1.00 25.44 C ATOM 0 H PHE A 58 -2.876 16.979 4.111 1.00 2.54 H new ATOM 0 HA PHE A 58 -1.772 16.793 6.854 1.00 32.34 H new ATOM 0 HB2 PHE A 58 -3.955 18.364 5.923 1.00 44.13 H new ATOM 0 HB3 PHE A 58 -4.663 16.998 6.763 1.00 44.13 H new ATOM 0 HD1 PHE A 58 -1.578 19.044 7.372 1.00 41.43 H new ATOM 0 HD2 PHE A 58 -5.290 17.617 8.903 1.00 34.41 H new ATOM 0 HE1 PHE A 58 -1.104 20.121 9.528 1.00 24.23 H new ATOM 0 HE2 PHE A 58 -4.819 18.697 11.058 1.00 33.51 H new ATOM 0 HZ PHE A 58 -2.726 19.956 11.373 1.00 25.44 H new ATOM 604 N LEU A 59 -3.022 14.627 4.983 1.00 73.52 N ATOM 605 CA LEU A 59 -3.428 13.234 4.831 1.00 21.03 C ATOM 606 C LEU A 59 -2.563 12.318 5.692 1.00 4.40 C ATOM 607 O LEU A 59 -3.062 11.382 6.315 1.00 70.34 O ATOM 608 CB LEU A 59 -3.334 12.812 3.365 1.00 12.42 C ATOM 609 CG LEU A 59 -4.312 13.492 2.405 1.00 71.50 C ATOM 610 CD1 LEU A 59 -3.842 13.340 0.967 1.00 21.32 C ATOM 611 CD2 LEU A 59 -5.711 12.919 2.576 1.00 33.44 C ATOM 0 H LEU A 59 -2.705 15.070 4.121 1.00 73.52 H new ATOM 0 HA LEU A 59 -4.462 13.144 5.163 1.00 21.03 H new ATOM 0 HB2 LEU A 59 -2.320 13.007 3.016 1.00 12.42 H new ATOM 0 HB3 LEU A 59 -3.490 11.735 3.307 1.00 12.42 H new ATOM 0 HG LEU A 59 -4.345 14.555 2.643 1.00 71.50 H new ATOM 0 HD11 LEU A 59 -4.550 13.830 0.299 1.00 21.32 H new ATOM 0 HD12 LEU A 59 -2.860 13.799 0.855 1.00 21.32 H new ATOM 0 HD13 LEU A 59 -3.778 12.281 0.715 1.00 21.32 H new ATOM 0 HD21 LEU A 59 -6.394 13.414 1.886 1.00 33.44 H new ATOM 0 HD22 LEU A 59 -5.694 11.850 2.366 1.00 33.44 H new ATOM 0 HD23 LEU A 59 -6.048 13.082 3.600 1.00 33.44 H new ATOM 623 N GLY A 60 -1.263 12.598 5.724 1.00 54.22 N ATOM 624 CA GLY A 60 -0.351 11.791 6.513 1.00 72.21 C ATOM 625 C GLY A 60 -0.336 12.195 7.974 1.00 1.35 C ATOM 626 O GLY A 60 0.020 11.398 8.842 1.00 11.54 O ATOM 0 H GLY A 60 -0.826 13.368 5.218 1.00 54.22 H new ATOM 0 HA2 GLY A 60 -0.636 10.742 6.432 1.00 72.21 H new ATOM 0 HA3 GLY A 60 0.655 11.880 6.104 1.00 72.21 H new ATOM 630 N SER A 61 -0.721 13.438 8.247 1.00 4.14 N ATOM 631 CA SER A 61 -0.746 13.948 9.613 1.00 1.23 C ATOM 632 C SER A 61 -2.026 13.526 10.328 1.00 33.14 C ATOM 633 O SER A 61 -1.988 12.774 11.301 1.00 43.52 O ATOM 634 CB SER A 61 -0.627 15.473 9.612 1.00 13.14 C ATOM 635 OG SER A 61 -0.116 15.945 10.847 1.00 63.22 O ATOM 0 H SER A 61 -1.020 14.110 7.540 1.00 4.14 H new ATOM 0 HA SER A 61 0.104 13.525 10.148 1.00 1.23 H new ATOM 0 HB2 SER A 61 0.027 15.789 8.799 1.00 13.14 H new ATOM 0 HB3 SER A 61 -1.605 15.917 9.426 1.00 13.14 H new ATOM 0 HG SER A 61 -0.048 16.922 10.821 1.00 63.22 H new ATOM 641 N ASN A 62 -3.159 14.017 9.837 1.00 31.22 N ATOM 642 CA ASN A 62 -4.452 13.692 10.428 1.00 31.45 C ATOM 643 C ASN A 62 -4.625 12.182 10.565 1.00 73.55 C ATOM 644 O ASN A 62 -4.063 11.410 9.787 1.00 54.32 O ATOM 645 CB ASN A 62 -5.585 14.270 9.577 1.00 13.43 C ATOM 646 CG ASN A 62 -6.774 14.702 10.414 1.00 23.14 C ATOM 647 OD1 ASN A 62 -7.587 13.877 10.830 1.00 61.15 O ATOM 648 ND2 ASN A 62 -6.881 16.002 10.665 1.00 20.24 N ATOM 0 H ASN A 62 -3.208 14.641 9.032 1.00 31.22 H new ATOM 0 HA ASN A 62 -4.490 14.136 11.423 1.00 31.45 H new ATOM 0 HB2 ASN A 62 -5.212 15.124 9.012 1.00 13.43 H new ATOM 0 HB3 ASN A 62 -5.907 13.524 8.851 1.00 13.43 H new ATOM 0 HD21 ASN A 62 -7.660 16.351 11.223 1.00 20.24 H new ATOM 0 HD22 ASN A 62 -6.184 16.651 10.300 1.00 20.24 H new ATOM 655 N VAL A 63 -5.405 11.768 11.559 1.00 25.41 N ATOM 656 CA VAL A 63 -5.652 10.351 11.797 1.00 4.52 C ATOM 657 C VAL A 63 -6.114 9.652 10.523 1.00 61.11 C ATOM 658 O VAL A 63 -5.641 8.565 10.194 1.00 32.03 O ATOM 659 CB VAL A 63 -6.712 10.145 12.895 1.00 61.31 C ATOM 660 CG1 VAL A 63 -7.964 10.951 12.590 1.00 74.22 C ATOM 661 CG2 VAL A 63 -7.042 8.666 13.044 1.00 12.02 C ATOM 0 H VAL A 63 -5.876 12.394 12.212 1.00 25.41 H new ATOM 0 HA VAL A 63 -4.708 9.915 12.125 1.00 4.52 H new ATOM 0 HB VAL A 63 -6.304 10.501 13.841 1.00 61.31 H new ATOM 0 HG11 VAL A 63 -8.700 10.791 13.378 1.00 74.22 H new ATOM 0 HG12 VAL A 63 -7.711 12.010 12.538 1.00 74.22 H new ATOM 0 HG13 VAL A 63 -8.379 10.630 11.635 1.00 74.22 H new ATOM 0 HG21 VAL A 63 -7.793 8.537 13.824 1.00 12.02 H new ATOM 0 HG22 VAL A 63 -7.430 8.283 12.100 1.00 12.02 H new ATOM 0 HG23 VAL A 63 -6.140 8.117 13.315 1.00 12.02 H new ATOM 671 N MET A 64 -7.039 10.285 9.810 1.00 61.20 N ATOM 672 CA MET A 64 -7.563 9.724 8.570 1.00 3.10 C ATOM 673 C MET A 64 -7.966 8.265 8.760 1.00 70.24 C ATOM 674 O MET A 64 -7.489 7.382 8.048 1.00 33.41 O ATOM 675 CB MET A 64 -6.522 9.836 7.454 1.00 12.44 C ATOM 676 CG MET A 64 -6.525 11.184 6.752 1.00 21.14 C ATOM 677 SD MET A 64 -7.141 11.086 5.061 1.00 63.40 S ATOM 678 CE MET A 64 -8.909 11.137 5.339 1.00 12.42 C ATOM 0 H MET A 64 -7.441 11.186 10.069 1.00 61.20 H new ATOM 0 HA MET A 64 -8.449 10.294 8.289 1.00 3.10 H new ATOM 0 HB2 MET A 64 -5.532 9.656 7.873 1.00 12.44 H new ATOM 0 HB3 MET A 64 -6.704 9.052 6.719 1.00 12.44 H new ATOM 0 HG2 MET A 64 -7.140 11.883 7.319 1.00 21.14 H new ATOM 0 HG3 MET A 64 -5.512 11.586 6.743 1.00 21.14 H new ATOM 0 HE1 MET A 64 -9.427 10.771 4.453 1.00 12.42 H new ATOM 0 HE2 MET A 64 -9.161 10.508 6.193 1.00 12.42 H new ATOM 0 HE3 MET A 64 -9.216 12.163 5.541 1.00 12.42 H new ATOM 688 N GLU A 65 -8.846 8.021 9.726 1.00 11.45 N ATOM 689 CA GLU A 65 -9.311 6.668 10.010 1.00 22.43 C ATOM 690 C GLU A 65 -10.648 6.397 9.324 1.00 24.51 C ATOM 691 O GLU A 65 -11.244 7.294 8.731 1.00 55.23 O ATOM 692 CB GLU A 65 -9.448 6.458 11.519 1.00 74.14 C ATOM 693 CG GLU A 65 -8.512 5.398 12.074 1.00 45.31 C ATOM 694 CD GLU A 65 -9.011 4.802 13.376 1.00 75.44 C ATOM 695 OE1 GLU A 65 -10.130 5.157 13.800 1.00 62.30 O ATOM 696 OE2 GLU A 65 -8.280 3.982 13.971 1.00 64.44 O ATOM 0 H GLU A 65 -9.251 8.741 10.324 1.00 11.45 H new ATOM 0 HA GLU A 65 -8.573 5.968 9.619 1.00 22.43 H new ATOM 0 HB2 GLU A 65 -9.256 7.403 12.028 1.00 74.14 H new ATOM 0 HB3 GLU A 65 -10.476 6.177 11.746 1.00 74.14 H new ATOM 0 HG2 GLU A 65 -8.392 4.603 11.338 1.00 45.31 H new ATOM 0 HG3 GLU A 65 -7.527 5.836 12.234 1.00 45.31 H new ATOM 703 N GLU A 66 -11.109 5.153 9.412 1.00 13.11 N ATOM 704 CA GLU A 66 -12.374 4.765 8.799 1.00 23.52 C ATOM 705 C GLU A 66 -13.501 5.696 9.237 1.00 74.04 C ATOM 706 O GLU A 66 -14.274 6.180 8.412 1.00 23.44 O ATOM 707 CB GLU A 66 -12.721 3.319 9.166 1.00 2.44 C ATOM 708 CG GLU A 66 -12.668 3.041 10.659 1.00 3.43 C ATOM 709 CD GLU A 66 -12.793 1.565 10.982 1.00 41.24 C ATOM 710 OE1 GLU A 66 -12.876 0.756 10.035 1.00 43.30 O ATOM 711 OE2 GLU A 66 -12.809 1.220 12.182 1.00 4.50 O ATOM 0 H GLU A 66 -10.627 4.399 9.901 1.00 13.11 H new ATOM 0 HA GLU A 66 -12.263 4.843 7.717 1.00 23.52 H new ATOM 0 HB2 GLU A 66 -13.721 3.089 8.797 1.00 2.44 H new ATOM 0 HB3 GLU A 66 -12.031 2.648 8.655 1.00 2.44 H new ATOM 0 HG2 GLU A 66 -11.728 3.419 11.062 1.00 3.43 H new ATOM 0 HG3 GLU A 66 -13.470 3.587 11.155 1.00 3.43 H new ATOM 718 N GLN A 67 -13.584 5.942 10.540 1.00 72.24 N ATOM 719 CA GLN A 67 -14.616 6.814 11.087 1.00 45.32 C ATOM 720 C GLN A 67 -14.545 8.203 10.459 1.00 64.44 C ATOM 721 O GLN A 67 -15.571 8.841 10.224 1.00 22.22 O ATOM 722 CB GLN A 67 -14.470 6.922 12.607 1.00 34.34 C ATOM 723 CG GLN A 67 -15.769 6.688 13.361 1.00 20.25 C ATOM 724 CD GLN A 67 -16.084 5.217 13.542 1.00 13.13 C ATOM 725 OE1 GLN A 67 -15.196 4.367 13.471 1.00 43.45 O ATOM 726 NE2 GLN A 67 -17.354 4.907 13.776 1.00 40.24 N ATOM 0 H GLN A 67 -12.950 5.550 11.236 1.00 72.24 H new ATOM 0 HA GLN A 67 -15.587 6.377 10.852 1.00 45.32 H new ATOM 0 HB2 GLN A 67 -13.728 6.198 12.945 1.00 34.34 H new ATOM 0 HB3 GLN A 67 -14.087 7.911 12.858 1.00 34.34 H new ATOM 0 HG2 GLN A 67 -15.707 7.165 14.339 1.00 20.25 H new ATOM 0 HG3 GLN A 67 -16.587 7.167 12.824 1.00 20.25 H new ATOM 0 HE21 GLN A 67 -18.058 5.644 13.827 1.00 40.24 H new ATOM 0 HE22 GLN A 67 -17.626 3.932 13.905 1.00 40.24 H new ATOM 735 N ASP A 68 -13.329 8.663 10.191 1.00 4.04 N ATOM 736 CA ASP A 68 -13.125 9.976 9.589 1.00 33.33 C ATOM 737 C ASP A 68 -13.763 10.044 8.205 1.00 4.50 C ATOM 738 O ASP A 68 -14.416 11.029 7.859 1.00 73.34 O ATOM 739 CB ASP A 68 -11.631 10.288 9.491 1.00 2.30 C ATOM 740 CG ASP A 68 -11.262 11.581 10.192 1.00 73.53 C ATOM 741 OD1 ASP A 68 -12.129 12.475 10.281 1.00 32.30 O ATOM 742 OD2 ASP A 68 -10.107 11.698 10.651 1.00 64.33 O ATOM 0 H ASP A 68 -12.470 8.147 10.381 1.00 4.04 H new ATOM 0 HA ASP A 68 -13.603 10.720 10.227 1.00 33.33 H new ATOM 0 HB2 ASP A 68 -11.062 9.467 9.927 1.00 2.30 H new ATOM 0 HB3 ASP A 68 -11.344 10.353 8.441 1.00 2.30 H new ATOM 747 N LEU A 69 -13.569 8.993 7.417 1.00 54.14 N ATOM 748 CA LEU A 69 -14.125 8.934 6.070 1.00 21.05 C ATOM 749 C LEU A 69 -15.631 8.699 6.112 1.00 72.33 C ATOM 750 O LEU A 69 -16.353 9.066 5.185 1.00 32.02 O ATOM 751 CB LEU A 69 -13.447 7.823 5.266 1.00 63.04 C ATOM 752 CG LEU A 69 -11.957 7.612 5.536 1.00 52.11 C ATOM 753 CD1 LEU A 69 -11.365 6.636 4.531 1.00 43.12 C ATOM 754 CD2 LEU A 69 -11.215 8.940 5.493 1.00 20.54 C ATOM 0 H LEU A 69 -13.031 8.170 7.687 1.00 54.14 H new ATOM 0 HA LEU A 69 -13.939 9.892 5.585 1.00 21.05 H new ATOM 0 HB2 LEU A 69 -13.968 6.887 5.467 1.00 63.04 H new ATOM 0 HB3 LEU A 69 -13.577 8.039 4.205 1.00 63.04 H new ATOM 0 HG LEU A 69 -11.844 7.187 6.533 1.00 52.11 H new ATOM 0 HD11 LEU A 69 -10.304 6.498 4.739 1.00 43.12 H new ATOM 0 HD12 LEU A 69 -11.878 5.677 4.610 1.00 43.12 H new ATOM 0 HD13 LEU A 69 -11.489 7.032 3.523 1.00 43.12 H new ATOM 0 HD21 LEU A 69 -10.156 8.771 5.687 1.00 20.54 H new ATOM 0 HD22 LEU A 69 -11.336 9.393 4.509 1.00 20.54 H new ATOM 0 HD23 LEU A 69 -11.621 9.608 6.252 1.00 20.54 H new ATOM 766 N ARG A 70 -16.099 8.087 7.195 1.00 23.24 N ATOM 767 CA ARG A 70 -17.520 7.804 7.358 1.00 72.12 C ATOM 768 C ARG A 70 -18.281 9.061 7.771 1.00 55.23 C ATOM 769 O ARG A 70 -19.408 9.289 7.334 1.00 53.31 O ATOM 770 CB ARG A 70 -17.727 6.705 8.403 1.00 3.23 C ATOM 771 CG ARG A 70 -19.160 6.204 8.484 1.00 42.20 C ATOM 772 CD ARG A 70 -19.218 4.685 8.519 1.00 62.45 C ATOM 773 NE ARG A 70 -20.369 4.165 7.786 1.00 4.14 N ATOM 774 CZ ARG A 70 -20.591 2.869 7.592 1.00 70.41 C ATOM 775 NH1 ARG A 70 -19.747 1.969 8.072 1.00 24.21 N ATOM 776 NH2 ARG A 70 -21.662 2.474 6.913 1.00 34.32 N ATOM 0 H ARG A 70 -15.515 7.778 7.972 1.00 23.24 H new ATOM 0 HA ARG A 70 -17.909 7.462 6.399 1.00 72.12 H new ATOM 0 HB2 ARG A 70 -17.070 5.866 8.171 1.00 3.23 H new ATOM 0 HB3 ARG A 70 -17.428 7.084 9.380 1.00 3.23 H new ATOM 0 HG2 ARG A 70 -19.638 6.608 9.376 1.00 42.20 H new ATOM 0 HG3 ARG A 70 -19.724 6.571 7.626 1.00 42.20 H new ATOM 0 HD2 ARG A 70 -18.302 4.277 8.092 1.00 62.45 H new ATOM 0 HD3 ARG A 70 -19.265 4.348 9.554 1.00 62.45 H new ATOM 0 HE ARG A 70 -21.038 4.832 7.402 1.00 4.14 H new ATOM 0 HH11 ARG A 70 -18.923 2.269 8.593 1.00 24.21 H new ATOM 0 HH12 ARG A 70 -19.921 0.975 7.921 1.00 24.21 H new ATOM 0 HH21 ARG A 70 -22.313 3.165 6.541 1.00 34.32 H new ATOM 0 HH22 ARG A 70 -21.833 1.480 6.764 1.00 34.32 H new ATOM 790 N ASP A 71 -17.655 9.874 8.616 1.00 53.33 N ATOM 791 CA ASP A 71 -18.272 11.108 9.088 1.00 60.01 C ATOM 792 C ASP A 71 -18.442 12.103 7.944 1.00 72.41 C ATOM 793 O ASP A 71 -19.424 12.844 7.894 1.00 71.35 O ATOM 794 CB ASP A 71 -17.428 11.733 10.200 1.00 14.22 C ATOM 795 CG ASP A 71 -17.807 13.174 10.475 1.00 62.44 C ATOM 796 OD1 ASP A 71 -17.359 14.061 9.718 1.00 72.31 O ATOM 797 OD2 ASP A 71 -18.551 13.417 11.448 1.00 31.13 O ATOM 0 H ASP A 71 -16.721 9.700 8.988 1.00 53.33 H new ATOM 0 HA ASP A 71 -19.258 10.863 9.484 1.00 60.01 H new ATOM 0 HB2 ASP A 71 -17.546 11.149 11.113 1.00 14.22 H new ATOM 0 HB3 ASP A 71 -16.375 11.684 9.924 1.00 14.22 H new ATOM 802 N ILE A 72 -17.481 12.113 7.026 1.00 1.12 N ATOM 803 CA ILE A 72 -17.525 13.016 5.883 1.00 75.31 C ATOM 804 C ILE A 72 -18.547 12.547 4.852 1.00 44.42 C ATOM 805 O ILE A 72 -19.118 13.353 4.119 1.00 12.52 O ATOM 806 CB ILE A 72 -16.147 13.135 5.206 1.00 24.03 C ATOM 807 CG1 ILE A 72 -15.665 11.760 4.736 1.00 55.23 C ATOM 808 CG2 ILE A 72 -15.140 13.757 6.160 1.00 63.04 C ATOM 809 CD1 ILE A 72 -14.393 11.813 3.919 1.00 0.34 C ATOM 0 H ILE A 72 -16.662 11.505 7.052 1.00 1.12 H new ATOM 0 HA ILE A 72 -17.819 13.994 6.264 1.00 75.31 H new ATOM 0 HB ILE A 72 -16.241 13.784 4.335 1.00 24.03 H new ATOM 0 HG12 ILE A 72 -15.502 11.124 5.606 1.00 55.23 H new ATOM 0 HG13 ILE A 72 -16.450 11.292 4.142 1.00 55.23 H new ATOM 0 HG21 ILE A 72 -14.171 13.834 5.667 1.00 63.04 H new ATOM 0 HG22 ILE A 72 -15.480 14.751 6.450 1.00 63.04 H new ATOM 0 HG23 ILE A 72 -15.046 13.132 7.048 1.00 63.04 H new ATOM 0 HD11 ILE A 72 -14.110 10.804 3.620 1.00 0.34 H new ATOM 0 HD12 ILE A 72 -14.557 12.422 3.030 1.00 0.34 H new ATOM 0 HD13 ILE A 72 -13.594 12.251 4.517 1.00 0.34 H new ATOM 821 N GLY A 73 -18.773 11.237 4.803 1.00 1.12 N ATOM 822 CA GLY A 73 -19.727 10.684 3.861 1.00 1.33 C ATOM 823 C GLY A 73 -19.317 9.315 3.356 1.00 11.10 C ATOM 824 O GLY A 73 -20.159 8.436 3.172 1.00 73.00 O ATOM 0 H GLY A 73 -18.312 10.550 5.399 1.00 1.12 H new ATOM 0 HA2 GLY A 73 -20.705 10.614 4.338 1.00 1.33 H new ATOM 0 HA3 GLY A 73 -19.833 11.363 3.015 1.00 1.33 H new ATOM 828 N ILE A 74 -18.020 9.134 3.131 1.00 51.04 N ATOM 829 CA ILE A 74 -17.500 7.862 2.644 1.00 31.22 C ATOM 830 C ILE A 74 -17.750 6.744 3.652 1.00 75.21 C ATOM 831 O ILE A 74 -16.951 6.526 4.562 1.00 30.33 O ATOM 832 CB ILE A 74 -15.991 7.946 2.350 1.00 44.54 C ATOM 833 CG1 ILE A 74 -15.693 9.134 1.433 1.00 61.11 C ATOM 834 CG2 ILE A 74 -15.500 6.649 1.724 1.00 22.03 C ATOM 835 CD1 ILE A 74 -14.215 9.364 1.203 1.00 70.13 C ATOM 0 H ILE A 74 -17.310 9.852 3.278 1.00 51.04 H new ATOM 0 HA ILE A 74 -18.030 7.638 1.718 1.00 31.22 H new ATOM 0 HB ILE A 74 -15.460 8.096 3.290 1.00 44.54 H new ATOM 0 HG12 ILE A 74 -16.181 8.972 0.472 1.00 61.11 H new ATOM 0 HG13 ILE A 74 -16.130 10.034 1.865 1.00 61.11 H new ATOM 0 HG21 ILE A 74 -14.432 6.724 1.522 1.00 22.03 H new ATOM 0 HG22 ILE A 74 -15.682 5.822 2.410 1.00 22.03 H new ATOM 0 HG23 ILE A 74 -16.034 6.471 0.791 1.00 22.03 H new ATOM 0 HD11 ILE A 74 -14.078 10.221 0.544 1.00 70.13 H new ATOM 0 HD12 ILE A 74 -13.724 9.558 2.157 1.00 70.13 H new ATOM 0 HD13 ILE A 74 -13.776 8.479 0.742 1.00 70.13 H new ATOM 847 N SER A 75 -18.862 6.038 3.480 1.00 25.45 N ATOM 848 CA SER A 75 -19.218 4.944 4.376 1.00 13.40 C ATOM 849 C SER A 75 -19.106 3.600 3.662 1.00 74.40 C ATOM 850 O SER A 75 -19.524 2.568 4.188 1.00 20.24 O ATOM 851 CB SER A 75 -20.639 5.135 4.908 1.00 21.25 C ATOM 852 OG SER A 75 -21.478 5.719 3.926 1.00 33.10 O ATOM 0 H SER A 75 -19.532 6.203 2.729 1.00 25.45 H new ATOM 0 HA SER A 75 -18.520 4.950 5.214 1.00 13.40 H new ATOM 0 HB2 SER A 75 -21.048 4.172 5.214 1.00 21.25 H new ATOM 0 HB3 SER A 75 -20.616 5.769 5.795 1.00 21.25 H new ATOM 0 HG SER A 75 -22.381 5.829 4.291 1.00 33.10 H new ATOM 858 N ASP A 76 -18.539 3.620 2.461 1.00 53.52 N ATOM 859 CA ASP A 76 -18.371 2.404 1.674 1.00 32.34 C ATOM 860 C ASP A 76 -17.010 1.768 1.941 1.00 34.05 C ATOM 861 O ASP A 76 -16.034 2.445 2.264 1.00 20.20 O ATOM 862 CB ASP A 76 -18.519 2.712 0.183 1.00 33.23 C ATOM 863 CG ASP A 76 -19.872 2.298 -0.361 1.00 62.33 C ATOM 864 OD1 ASP A 76 -20.402 1.261 0.091 1.00 10.22 O ATOM 865 OD2 ASP A 76 -20.403 3.011 -1.238 1.00 35.40 O ATOM 0 H ASP A 76 -18.188 4.465 2.011 1.00 53.52 H new ATOM 0 HA ASP A 76 -19.147 1.698 1.971 1.00 32.34 H new ATOM 0 HB2 ASP A 76 -18.376 3.780 0.019 1.00 33.23 H new ATOM 0 HB3 ASP A 76 -17.734 2.197 -0.371 1.00 33.23 H new ATOM 870 N PRO A 77 -16.943 0.436 1.806 1.00 11.41 N ATOM 871 CA PRO A 77 -15.707 -0.322 2.029 1.00 74.34 C ATOM 872 C PRO A 77 -14.663 -0.060 0.948 1.00 3.05 C ATOM 873 O PRO A 77 -13.493 0.173 1.247 1.00 54.31 O ATOM 874 CB PRO A 77 -16.171 -1.779 1.983 1.00 62.34 C ATOM 875 CG PRO A 77 -17.406 -1.758 1.150 1.00 3.44 C ATOM 876 CD PRO A 77 -18.066 -0.435 1.423 1.00 12.32 C ATOM 0 HA PRO A 77 -15.222 -0.045 2.965 1.00 74.34 H new ATOM 0 HB2 PRO A 77 -15.409 -2.423 1.545 1.00 62.34 H new ATOM 0 HB3 PRO A 77 -16.375 -2.161 2.983 1.00 62.34 H new ATOM 0 HG2 PRO A 77 -17.165 -1.863 0.092 1.00 3.44 H new ATOM 0 HG3 PRO A 77 -18.067 -2.585 1.410 1.00 3.44 H new ATOM 0 HD2 PRO A 77 -18.586 -0.056 0.543 1.00 12.32 H new ATOM 0 HD3 PRO A 77 -18.805 -0.512 2.221 1.00 12.32 H new ATOM 884 N GLN A 78 -15.097 -0.100 -0.308 1.00 22.03 N ATOM 885 CA GLN A 78 -14.199 0.133 -1.433 1.00 20.20 C ATOM 886 C GLN A 78 -13.816 1.606 -1.529 1.00 31.22 C ATOM 887 O GLN A 78 -12.933 1.981 -2.301 1.00 34.23 O ATOM 888 CB GLN A 78 -14.854 -0.321 -2.738 1.00 23.11 C ATOM 889 CG GLN A 78 -15.257 -1.788 -2.739 1.00 52.33 C ATOM 890 CD GLN A 78 -14.062 -2.720 -2.694 1.00 11.41 C ATOM 891 OE1 GLN A 78 -13.692 -3.224 -1.633 1.00 41.05 O ATOM 892 NE2 GLN A 78 -13.451 -2.955 -3.849 1.00 41.45 N ATOM 0 H GLN A 78 -16.064 -0.291 -0.572 1.00 22.03 H new ATOM 0 HA GLN A 78 -13.292 -0.449 -1.267 1.00 20.20 H new ATOM 0 HB2 GLN A 78 -15.737 0.290 -2.923 1.00 23.11 H new ATOM 0 HB3 GLN A 78 -14.164 -0.142 -3.563 1.00 23.11 H new ATOM 0 HG2 GLN A 78 -15.900 -1.985 -1.881 1.00 52.33 H new ATOM 0 HG3 GLN A 78 -15.845 -1.999 -3.632 1.00 52.33 H new ATOM 0 HE21 GLN A 78 -13.791 -2.516 -4.705 1.00 41.45 H new ATOM 0 HE22 GLN A 78 -12.641 -3.574 -3.881 1.00 41.45 H new ATOM 901 N HIS A 79 -14.487 2.440 -0.740 1.00 40.31 N ATOM 902 CA HIS A 79 -14.217 3.873 -0.735 1.00 53.12 C ATOM 903 C HIS A 79 -13.417 4.270 0.501 1.00 14.42 C ATOM 904 O HIS A 79 -12.744 5.302 0.511 1.00 71.44 O ATOM 905 CB HIS A 79 -15.526 4.661 -0.784 1.00 4.55 C ATOM 906 CG HIS A 79 -16.302 4.456 -2.049 1.00 33.05 C ATOM 907 ND1 HIS A 79 -17.463 5.141 -2.339 1.00 23.33 N ATOM 908 CD2 HIS A 79 -16.074 3.640 -3.105 1.00 44.31 C ATOM 909 CE1 HIS A 79 -17.917 4.753 -3.517 1.00 34.04 C ATOM 910 NE2 HIS A 79 -17.093 3.843 -4.003 1.00 70.41 N ATOM 0 H HIS A 79 -15.222 2.147 -0.096 1.00 40.31 H new ATOM 0 HA HIS A 79 -13.627 4.109 -1.620 1.00 53.12 H new ATOM 0 HB2 HIS A 79 -16.147 4.372 0.064 1.00 4.55 H new ATOM 0 HB3 HIS A 79 -15.306 5.722 -0.670 1.00 4.55 H new ATOM 0 HD2 HIS A 79 -15.245 2.957 -3.220 1.00 44.31 H new ATOM 0 HE1 HIS A 79 -18.811 5.118 -4.001 1.00 34.04 H new ATOM 0 HE2 HIS A 79 -17.196 3.368 -4.900 1.00 70.41 H new ATOM 918 N ARG A 80 -13.494 3.447 1.541 1.00 4.22 N ATOM 919 CA ARG A 80 -12.777 3.714 2.782 1.00 30.13 C ATOM 920 C ARG A 80 -11.361 3.150 2.725 1.00 13.34 C ATOM 921 O ARG A 80 -10.405 3.804 3.143 1.00 23.11 O ATOM 922 CB ARG A 80 -13.530 3.112 3.971 1.00 5.54 C ATOM 923 CG ARG A 80 -14.289 4.140 4.795 1.00 32.10 C ATOM 924 CD ARG A 80 -14.530 3.648 6.213 1.00 61.34 C ATOM 925 NE ARG A 80 -14.994 2.263 6.241 1.00 63.42 N ATOM 926 CZ ARG A 80 -16.260 1.909 6.051 1.00 71.04 C ATOM 927 NH1 ARG A 80 -17.183 2.832 5.820 1.00 64.32 N ATOM 928 NH2 ARG A 80 -16.604 0.628 6.091 1.00 51.11 N ATOM 0 H ARG A 80 -14.046 2.589 1.549 1.00 4.22 H new ATOM 0 HA ARG A 80 -12.714 4.795 2.910 1.00 30.13 H new ATOM 0 HB2 ARG A 80 -14.232 2.363 3.604 1.00 5.54 H new ATOM 0 HB3 ARG A 80 -12.820 2.595 4.616 1.00 5.54 H new ATOM 0 HG2 ARG A 80 -13.726 5.073 4.823 1.00 32.10 H new ATOM 0 HG3 ARG A 80 -15.244 4.358 4.317 1.00 32.10 H new ATOM 0 HD2 ARG A 80 -13.608 3.733 6.788 1.00 61.34 H new ATOM 0 HD3 ARG A 80 -15.268 4.287 6.698 1.00 61.34 H new ATOM 0 HE ARG A 80 -14.309 1.528 6.416 1.00 63.42 H new ATOM 0 HH11 ARG A 80 -16.922 3.817 5.788 1.00 64.32 H new ATOM 0 HH12 ARG A 80 -18.154 2.557 5.674 1.00 64.32 H new ATOM 0 HH21 ARG A 80 -15.896 -0.085 6.268 1.00 51.11 H new ATOM 0 HH22 ARG A 80 -17.576 0.356 5.945 1.00 51.11 H new ATOM 942 N ARG A 81 -11.235 1.933 2.207 1.00 52.33 N ATOM 943 CA ARG A 81 -9.936 1.280 2.097 1.00 13.14 C ATOM 944 C ARG A 81 -9.081 1.948 1.024 1.00 31.35 C ATOM 945 O ARG A 81 -7.854 1.981 1.124 1.00 21.33 O ATOM 946 CB ARG A 81 -10.113 -0.204 1.773 1.00 64.45 C ATOM 947 CG ARG A 81 -9.337 -1.126 2.697 1.00 51.20 C ATOM 948 CD ARG A 81 -7.873 -1.214 2.295 1.00 20.30 C ATOM 949 NE ARG A 81 -7.253 -2.456 2.752 1.00 44.34 N ATOM 950 CZ ARG A 81 -6.018 -2.822 2.429 1.00 62.31 C ATOM 951 NH1 ARG A 81 -5.273 -2.046 1.654 1.00 63.52 N ATOM 952 NH2 ARG A 81 -5.525 -3.967 2.884 1.00 72.44 N ATOM 0 H ARG A 81 -12.017 1.379 1.857 1.00 52.33 H new ATOM 0 HA ARG A 81 -9.426 1.377 3.056 1.00 13.14 H new ATOM 0 HB2 ARG A 81 -11.172 -0.455 1.829 1.00 64.45 H new ATOM 0 HB3 ARG A 81 -9.796 -0.383 0.745 1.00 64.45 H new ATOM 0 HG2 ARG A 81 -9.413 -0.763 3.722 1.00 51.20 H new ATOM 0 HG3 ARG A 81 -9.781 -2.121 2.677 1.00 51.20 H new ATOM 0 HD2 ARG A 81 -7.790 -1.145 1.210 1.00 20.30 H new ATOM 0 HD3 ARG A 81 -7.331 -0.364 2.710 1.00 20.30 H new ATOM 0 HE ARG A 81 -7.798 -3.075 3.352 1.00 44.34 H new ATOM 0 HH11 ARG A 81 -5.648 -1.164 1.304 1.00 63.52 H new ATOM 0 HH12 ARG A 81 -4.325 -2.331 1.408 1.00 63.52 H new ATOM 0 HH21 ARG A 81 -6.095 -4.566 3.482 1.00 72.44 H new ATOM 0 HH22 ARG A 81 -4.576 -4.248 2.636 1.00 72.44 H new ATOM 966 N LYS A 82 -9.737 2.479 -0.002 1.00 13.53 N ATOM 967 CA LYS A 82 -9.038 3.147 -1.094 1.00 64.41 C ATOM 968 C LYS A 82 -8.474 4.490 -0.639 1.00 20.04 C ATOM 969 O LYS A 82 -7.331 4.830 -0.945 1.00 33.00 O ATOM 970 CB LYS A 82 -9.983 3.356 -2.279 1.00 4.21 C ATOM 971 CG LYS A 82 -9.282 3.340 -3.627 1.00 41.51 C ATOM 972 CD LYS A 82 -10.227 2.928 -4.743 1.00 45.43 C ATOM 973 CE LYS A 82 -9.499 2.164 -5.836 1.00 33.41 C ATOM 974 NZ LYS A 82 -9.059 0.817 -5.374 1.00 53.50 N ATOM 0 H LYS A 82 -10.752 2.460 -0.100 1.00 13.53 H new ATOM 0 HA LYS A 82 -8.209 2.510 -1.404 1.00 64.41 H new ATOM 0 HB2 LYS A 82 -10.746 2.577 -2.266 1.00 4.21 H new ATOM 0 HB3 LYS A 82 -10.498 4.309 -2.158 1.00 4.21 H new ATOM 0 HG2 LYS A 82 -8.877 4.329 -3.839 1.00 41.51 H new ATOM 0 HG3 LYS A 82 -8.438 2.651 -3.591 1.00 41.51 H new ATOM 0 HD2 LYS A 82 -11.026 2.308 -4.335 1.00 45.43 H new ATOM 0 HD3 LYS A 82 -10.697 3.814 -5.169 1.00 45.43 H new ATOM 0 HE2 LYS A 82 -10.154 2.055 -6.701 1.00 33.41 H new ATOM 0 HE3 LYS A 82 -8.631 2.737 -6.163 1.00 33.41 H new ATOM 0 HZ1 LYS A 82 -8.914 0.198 -6.197 1.00 53.50 H new ATOM 0 HZ2 LYS A 82 -8.167 0.905 -4.846 1.00 53.50 H new ATOM 0 HZ3 LYS A 82 -9.788 0.407 -4.756 1.00 53.50 H new ATOM 988 N LEU A 83 -9.281 5.248 0.096 1.00 25.51 N ATOM 989 CA LEU A 83 -8.861 6.552 0.595 1.00 70.13 C ATOM 990 C LEU A 83 -7.796 6.404 1.676 1.00 75.12 C ATOM 991 O LEU A 83 -6.991 7.310 1.898 1.00 34.51 O ATOM 992 CB LEU A 83 -10.063 7.319 1.149 1.00 44.33 C ATOM 993 CG LEU A 83 -9.960 8.844 1.116 1.00 35.54 C ATOM 994 CD1 LEU A 83 -10.766 9.409 -0.043 1.00 35.52 C ATOM 995 CD2 LEU A 83 -10.430 9.439 2.436 1.00 61.21 C ATOM 0 H LEU A 83 -10.230 4.981 0.359 1.00 25.51 H new ATOM 0 HA LEU A 83 -8.433 7.111 -0.237 1.00 70.13 H new ATOM 0 HB2 LEU A 83 -10.948 7.023 0.586 1.00 44.33 H new ATOM 0 HB3 LEU A 83 -10.222 7.008 2.181 1.00 44.33 H new ATOM 0 HG LEU A 83 -8.914 9.115 0.970 1.00 35.54 H new ATOM 0 HD11 LEU A 83 -10.681 10.496 -0.050 1.00 35.52 H new ATOM 0 HD12 LEU A 83 -10.383 9.009 -0.982 1.00 35.52 H new ATOM 0 HD13 LEU A 83 -11.813 9.128 0.071 1.00 35.52 H new ATOM 0 HD21 LEU A 83 -10.350 10.525 2.395 1.00 61.21 H new ATOM 0 HD22 LEU A 83 -11.468 9.158 2.612 1.00 61.21 H new ATOM 0 HD23 LEU A 83 -9.809 9.060 3.248 1.00 61.21 H new ATOM 1007 N LEU A 84 -7.794 5.256 2.345 1.00 52.43 N ATOM 1008 CA LEU A 84 -6.826 4.987 3.402 1.00 3.44 C ATOM 1009 C LEU A 84 -5.508 4.486 2.819 1.00 72.44 C ATOM 1010 O LEU A 84 -4.444 4.688 3.402 1.00 40.35 O ATOM 1011 CB LEU A 84 -7.387 3.959 4.386 1.00 62.31 C ATOM 1012 CG LEU A 84 -7.753 4.487 5.773 1.00 2.22 C ATOM 1013 CD1 LEU A 84 -8.513 5.799 5.661 1.00 61.53 C ATOM 1014 CD2 LEU A 84 -8.572 3.457 6.537 1.00 42.04 C ATOM 0 H LEU A 84 -8.453 4.496 2.174 1.00 52.43 H new ATOM 0 HA LEU A 84 -6.635 5.920 3.932 1.00 3.44 H new ATOM 0 HB2 LEU A 84 -8.277 3.510 3.944 1.00 62.31 H new ATOM 0 HB3 LEU A 84 -6.653 3.162 4.505 1.00 62.31 H new ATOM 0 HG LEU A 84 -6.832 4.671 6.326 1.00 2.22 H new ATOM 0 HD11 LEU A 84 -8.765 6.160 6.658 1.00 61.53 H new ATOM 0 HD12 LEU A 84 -7.892 6.537 5.154 1.00 61.53 H new ATOM 0 HD13 LEU A 84 -9.428 5.642 5.090 1.00 61.53 H new ATOM 0 HD21 LEU A 84 -8.823 3.850 7.522 1.00 42.04 H new ATOM 0 HD22 LEU A 84 -9.488 3.241 5.988 1.00 42.04 H new ATOM 0 HD23 LEU A 84 -7.992 2.541 6.649 1.00 42.04 H new ATOM 1026 N GLN A 85 -5.589 3.832 1.664 1.00 74.24 N ATOM 1027 CA GLN A 85 -4.403 3.301 1.002 1.00 44.01 C ATOM 1028 C GLN A 85 -3.645 4.408 0.277 1.00 32.52 C ATOM 1029 O GLN A 85 -2.421 4.498 0.368 1.00 55.32 O ATOM 1030 CB GLN A 85 -4.794 2.202 0.013 1.00 61.43 C ATOM 1031 CG GLN A 85 -3.699 1.172 -0.214 1.00 71.24 C ATOM 1032 CD GLN A 85 -2.753 1.564 -1.332 1.00 43.33 C ATOM 1033 OE1 GLN A 85 -3.143 1.625 -2.499 1.00 34.44 O ATOM 1034 NE2 GLN A 85 -1.501 1.832 -0.981 1.00 23.34 N ATOM 0 H GLN A 85 -6.463 3.657 1.168 1.00 74.24 H new ATOM 0 HA GLN A 85 -3.750 2.877 1.765 1.00 44.01 H new ATOM 0 HB2 GLN A 85 -5.687 1.696 0.379 1.00 61.43 H new ATOM 0 HB3 GLN A 85 -5.055 2.659 -0.941 1.00 61.43 H new ATOM 0 HG2 GLN A 85 -3.132 1.041 0.708 1.00 71.24 H new ATOM 0 HG3 GLN A 85 -4.154 0.209 -0.448 1.00 71.24 H new ATOM 0 HE21 GLN A 85 -1.221 1.769 -0.002 1.00 23.34 H new ATOM 0 HE22 GLN A 85 -0.819 2.101 -1.690 1.00 23.34 H new ATOM 1043 N ALA A 86 -4.380 5.249 -0.443 1.00 13.42 N ATOM 1044 CA ALA A 86 -3.776 6.351 -1.182 1.00 23.11 C ATOM 1045 C ALA A 86 -3.319 7.459 -0.240 1.00 41.35 C ATOM 1046 O ALA A 86 -2.492 8.294 -0.604 1.00 54.52 O ATOM 1047 CB ALA A 86 -4.759 6.900 -2.206 1.00 11.45 C ATOM 0 H ALA A 86 -5.394 5.188 -0.530 1.00 13.42 H new ATOM 0 HA ALA A 86 -2.899 5.968 -1.704 1.00 23.11 H new ATOM 0 HB1 ALA A 86 -4.295 7.722 -2.751 1.00 11.45 H new ATOM 0 HB2 ALA A 86 -5.034 6.111 -2.906 1.00 11.45 H new ATOM 0 HB3 ALA A 86 -5.652 7.261 -1.696 1.00 11.45 H new ATOM 1053 N ALA A 87 -3.861 7.459 0.974 1.00 50.32 N ATOM 1054 CA ALA A 87 -3.506 8.464 1.969 1.00 1.44 C ATOM 1055 C ALA A 87 -2.238 8.069 2.719 1.00 72.32 C ATOM 1056 O ALA A 87 -1.387 8.910 3.005 1.00 20.43 O ATOM 1057 CB ALA A 87 -4.656 8.671 2.943 1.00 23.42 C ATOM 0 H ALA A 87 -4.547 6.775 1.292 1.00 50.32 H new ATOM 0 HA ALA A 87 -3.312 9.402 1.450 1.00 1.44 H new ATOM 0 HB1 ALA A 87 -4.377 9.424 3.680 1.00 23.42 H new ATOM 0 HB2 ALA A 87 -5.539 9.006 2.398 1.00 23.42 H new ATOM 0 HB3 ALA A 87 -4.877 7.732 3.450 1.00 23.42 H new ATOM 1063 N ARG A 88 -2.121 6.783 3.037 1.00 40.04 N ATOM 1064 CA ARG A 88 -0.958 6.278 3.757 1.00 15.24 C ATOM 1065 C ARG A 88 0.240 6.138 2.823 1.00 1.23 C ATOM 1066 O ARG A 88 1.388 6.137 3.267 1.00 31.43 O ATOM 1067 CB ARG A 88 -1.277 4.927 4.401 1.00 34.33 C ATOM 1068 CG ARG A 88 -1.322 4.972 5.919 1.00 20.20 C ATOM 1069 CD ARG A 88 -2.734 4.756 6.442 1.00 33.11 C ATOM 1070 NE ARG A 88 -2.739 4.150 7.770 1.00 14.11 N ATOM 1071 CZ ARG A 88 -2.549 4.836 8.892 1.00 23.21 C ATOM 1072 NH1 ARG A 88 -2.342 6.145 8.844 1.00 42.15 N ATOM 1073 NH2 ARG A 88 -2.568 4.214 10.064 1.00 35.20 N ATOM 0 H ARG A 88 -2.817 6.073 2.808 1.00 40.04 H new ATOM 0 HA ARG A 88 -0.706 6.995 4.539 1.00 15.24 H new ATOM 0 HB2 ARG A 88 -2.238 4.574 4.028 1.00 34.33 H new ATOM 0 HB3 ARG A 88 -0.527 4.199 4.090 1.00 34.33 H new ATOM 0 HG2 ARG A 88 -0.661 4.207 6.326 1.00 20.20 H new ATOM 0 HG3 ARG A 88 -0.947 5.935 6.267 1.00 20.20 H new ATOM 0 HD2 ARG A 88 -3.257 5.711 6.478 1.00 33.11 H new ATOM 0 HD3 ARG A 88 -3.283 4.117 5.750 1.00 33.11 H new ATOM 0 HE ARG A 88 -2.897 3.145 7.841 1.00 14.11 H new ATOM 0 HH11 ARG A 88 -2.329 6.627 7.945 1.00 42.15 H new ATOM 0 HH12 ARG A 88 -2.196 6.670 9.706 1.00 42.15 H new ATOM 0 HH21 ARG A 88 -2.729 3.208 10.105 1.00 35.20 H new ATOM 0 HH22 ARG A 88 -2.422 4.742 10.924 1.00 35.20 H new ATOM 1087 N SER A 89 -0.035 6.019 1.529 1.00 60.43 N ATOM 1088 CA SER A 89 1.020 5.874 0.533 1.00 31.34 C ATOM 1089 C SER A 89 1.762 7.191 0.331 1.00 64.31 C ATOM 1090 O SER A 89 2.791 7.241 -0.345 1.00 22.54 O ATOM 1091 CB SER A 89 0.432 5.398 -0.798 1.00 41.01 C ATOM 1092 OG SER A 89 1.428 5.340 -1.804 1.00 40.14 O ATOM 0 H SER A 89 -0.980 6.020 1.145 1.00 60.43 H new ATOM 0 HA SER A 89 1.729 5.130 0.897 1.00 31.34 H new ATOM 0 HB2 SER A 89 -0.017 4.413 -0.669 1.00 41.01 H new ATOM 0 HB3 SER A 89 -0.365 6.073 -1.109 1.00 41.01 H new ATOM 0 HG SER A 89 2.128 5.998 -1.610 1.00 40.14 H new