USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=8 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= -0.092 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.191 K(o=-0.19,f=-1.3) USER MOD Single : A 43 GLN : amide:sc= -2.87 K(o=-2.9,f=-11!) USER MOD Single : A 44 TYR OH : rot -74:sc= 0.0142 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= -3.72! C(o=-3.7!,f=-4.8!) USER MOD Single : A 57 HIS : no HD1:sc= -0.231 X(o=-0.23,f=-0.029) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -1.92 K(o=-1.9,f=-7.2!) USER MOD Single : A 64 MET CE :methyl -176:sc= -1.61 (180deg=-1.8) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 SER OG : rot -69:sc= 0.343 USER MOD Single : A 78 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 79 HIS : no HD1:sc= -1.62 K(o=-1.6,f=-2.4) 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=-0.00692 USER MOD ----------------------------------------------------------------- ATOM 163 N SER A 31 -4.166 17.870 -6.429 1.00 15.30 N ATOM 164 CA SER A 31 -5.236 18.431 -5.611 1.00 20.14 C ATOM 165 C SER A 31 -6.240 17.354 -5.215 1.00 72.11 C ATOM 166 O SER A 31 -6.160 16.215 -5.677 1.00 2.02 O ATOM 167 CB SER A 31 -5.947 19.555 -6.365 1.00 15.13 C ATOM 168 OG SER A 31 -6.817 20.275 -5.507 1.00 35.43 O ATOM 0 HA SER A 31 -4.790 18.838 -4.703 1.00 20.14 H new ATOM 0 HB2 SER A 31 -5.209 20.234 -6.792 1.00 15.13 H new ATOM 0 HB3 SER A 31 -6.515 19.137 -7.196 1.00 15.13 H new ATOM 0 HG SER A 31 -7.258 20.989 -6.013 1.00 35.43 H new ATOM 174 N VAL A 32 -7.187 17.721 -4.358 1.00 21.10 N ATOM 175 CA VAL A 32 -8.208 16.788 -3.900 1.00 5.34 C ATOM 176 C VAL A 32 -8.959 16.173 -5.076 1.00 4.34 C ATOM 177 O VAL A 32 -9.085 14.954 -5.178 1.00 0.24 O ATOM 178 CB VAL A 32 -9.219 17.476 -2.963 1.00 43.33 C ATOM 179 CG1 VAL A 32 -10.314 16.504 -2.550 1.00 72.24 C ATOM 180 CG2 VAL A 32 -8.512 18.045 -1.743 1.00 3.55 C ATOM 0 H VAL A 32 -7.268 18.659 -3.967 1.00 21.10 H new ATOM 0 HA VAL A 32 -7.692 16.001 -3.350 1.00 5.34 H new ATOM 0 HB VAL A 32 -9.684 18.301 -3.503 1.00 43.33 H new ATOM 0 HG11 VAL A 32 -11.018 17.009 -1.888 1.00 72.24 H new ATOM 0 HG12 VAL A 32 -10.839 16.150 -3.437 1.00 72.24 H new ATOM 0 HG13 VAL A 32 -9.870 15.656 -2.028 1.00 72.24 H new ATOM 0 HG21 VAL A 32 -9.241 18.527 -1.092 1.00 3.55 H new ATOM 0 HG22 VAL A 32 -8.018 17.239 -1.200 1.00 3.55 H new ATOM 0 HG23 VAL A 32 -7.770 18.777 -2.061 1.00 3.55 H new ATOM 190 N GLY A 33 -9.457 17.029 -5.965 1.00 71.41 N ATOM 191 CA GLY A 33 -10.188 16.553 -7.124 1.00 1.03 C ATOM 192 C GLY A 33 -9.395 15.551 -7.940 1.00 4.54 C ATOM 193 O GLY A 33 -9.771 14.384 -8.037 1.00 23.33 O ATOM 0 H GLY A 33 -9.367 18.043 -5.902 1.00 71.41 H new ATOM 0 HA2 GLY A 33 -11.121 16.093 -6.797 1.00 1.03 H new ATOM 0 HA3 GLY A 33 -10.454 17.401 -7.755 1.00 1.03 H new ATOM 197 N GLU A 34 -8.294 16.010 -8.528 1.00 14.20 N ATOM 198 CA GLU A 34 -7.447 15.146 -9.342 1.00 2.12 C ATOM 199 C GLU A 34 -7.075 13.876 -8.581 1.00 53.45 C ATOM 200 O GLU A 34 -7.199 12.768 -9.104 1.00 72.43 O ATOM 201 CB GLU A 34 -6.180 15.889 -9.766 1.00 30.02 C ATOM 202 CG GLU A 34 -5.143 14.997 -10.429 1.00 30.44 C ATOM 203 CD GLU A 34 -5.729 14.156 -11.548 1.00 41.34 C ATOM 204 OE1 GLU A 34 -6.095 14.731 -12.593 1.00 3.31 O ATOM 205 OE2 GLU A 34 -5.820 12.922 -11.377 1.00 13.54 O ATOM 0 H GLU A 34 -7.968 16.974 -8.456 1.00 14.20 H new ATOM 0 HA GLU A 34 -8.009 14.864 -10.233 1.00 2.12 H new ATOM 0 HB2 GLU A 34 -6.452 16.689 -10.454 1.00 30.02 H new ATOM 0 HB3 GLU A 34 -5.735 16.360 -8.890 1.00 30.02 H new ATOM 0 HG2 GLU A 34 -4.338 15.615 -10.827 1.00 30.44 H new ATOM 0 HG3 GLU A 34 -4.700 14.341 -9.679 1.00 30.44 H new ATOM 212 N TRP A 35 -6.619 14.046 -7.346 1.00 34.44 N ATOM 213 CA TRP A 35 -6.229 12.915 -6.513 1.00 74.51 C ATOM 214 C TRP A 35 -7.334 11.866 -6.466 1.00 42.13 C ATOM 215 O TRP A 35 -7.109 10.697 -6.782 1.00 42.12 O ATOM 216 CB TRP A 35 -5.896 13.387 -5.097 1.00 72.25 C ATOM 217 CG TRP A 35 -5.663 12.263 -4.134 1.00 42.51 C ATOM 218 CD1 TRP A 35 -5.033 11.080 -4.393 1.00 34.01 C ATOM 219 CD2 TRP A 35 -6.060 12.216 -2.759 1.00 43.01 C ATOM 220 NE1 TRP A 35 -5.014 10.299 -3.262 1.00 22.00 N ATOM 221 CE2 TRP A 35 -5.637 10.975 -2.246 1.00 40.11 C ATOM 222 CE3 TRP A 35 -6.729 13.103 -1.911 1.00 34.34 C ATOM 223 CZ2 TRP A 35 -5.863 10.599 -0.924 1.00 54.43 C ATOM 224 CZ3 TRP A 35 -6.953 12.729 -0.600 1.00 62.41 C ATOM 225 CH2 TRP A 35 -6.521 11.487 -0.117 1.00 53.30 C ATOM 0 H TRP A 35 -6.510 14.956 -6.899 1.00 34.44 H new ATOM 0 HA TRP A 35 -5.342 12.461 -6.954 1.00 74.51 H new ATOM 0 HB2 TRP A 35 -5.007 14.016 -5.132 1.00 72.25 H new ATOM 0 HB3 TRP A 35 -6.712 14.008 -4.728 1.00 72.25 H new ATOM 0 HD1 TRP A 35 -4.611 10.799 -5.347 1.00 34.01 H new ATOM 0 HE1 TRP A 35 -4.603 9.368 -3.191 1.00 22.00 H new ATOM 0 HE3 TRP A 35 -7.065 14.063 -2.274 1.00 34.34 H new ATOM 0 HZ2 TRP A 35 -5.531 9.642 -0.550 1.00 54.43 H new ATOM 0 HZ3 TRP A 35 -7.470 13.406 0.064 1.00 62.41 H new ATOM 0 HH2 TRP A 35 -6.711 11.225 0.913 1.00 53.30 H new ATOM 236 N LEU A 36 -8.530 12.290 -6.068 1.00 32.21 N ATOM 237 CA LEU A 36 -9.672 11.387 -5.980 1.00 63.31 C ATOM 238 C LEU A 36 -10.066 10.872 -7.361 1.00 40.04 C ATOM 239 O LEU A 36 -10.578 9.761 -7.495 1.00 0.32 O ATOM 240 CB LEU A 36 -10.860 12.097 -5.330 1.00 64.11 C ATOM 241 CG LEU A 36 -10.626 12.640 -3.919 1.00 54.14 C ATOM 242 CD1 LEU A 36 -11.588 13.779 -3.619 1.00 32.45 C ATOM 243 CD2 LEU A 36 -10.774 11.529 -2.889 1.00 61.13 C ATOM 0 H LEU A 36 -8.733 13.253 -5.801 1.00 32.21 H new ATOM 0 HA LEU A 36 -9.384 10.536 -5.363 1.00 63.31 H new ATOM 0 HB2 LEU A 36 -11.158 12.926 -5.972 1.00 64.11 H new ATOM 0 HB3 LEU A 36 -11.699 11.402 -5.296 1.00 64.11 H new ATOM 0 HG LEU A 36 -9.609 13.027 -3.863 1.00 54.14 H new ATOM 0 HD11 LEU A 36 -11.407 14.152 -2.611 1.00 32.45 H new ATOM 0 HD12 LEU A 36 -11.434 14.584 -4.338 1.00 32.45 H new ATOM 0 HD13 LEU A 36 -12.614 13.418 -3.693 1.00 32.45 H new ATOM 0 HD21 LEU A 36 -10.604 11.933 -1.891 1.00 61.13 H new ATOM 0 HD22 LEU A 36 -11.780 11.112 -2.945 1.00 61.13 H new ATOM 0 HD23 LEU A 36 -10.044 10.745 -3.092 1.00 61.13 H new ATOM 255 N GLU A 37 -9.822 11.686 -8.383 1.00 14.23 N ATOM 256 CA GLU A 37 -10.152 11.310 -9.753 1.00 44.15 C ATOM 257 C GLU A 37 -9.304 10.127 -10.210 1.00 3.12 C ATOM 258 O GLU A 37 -9.729 9.334 -11.051 1.00 3.23 O ATOM 259 CB GLU A 37 -9.942 12.498 -10.695 1.00 0.32 C ATOM 260 CG GLU A 37 -11.229 13.021 -11.310 1.00 25.55 C ATOM 261 CD GLU A 37 -11.225 12.943 -12.824 1.00 54.15 C ATOM 262 OE1 GLU A 37 -10.535 13.768 -13.460 1.00 72.55 O ATOM 263 OE2 GLU A 37 -11.912 12.057 -13.374 1.00 22.41 O ATOM 0 H GLU A 37 -9.398 12.609 -8.289 1.00 14.23 H new ATOM 0 HA GLU A 37 -11.201 11.015 -9.781 1.00 44.15 H new ATOM 0 HB2 GLU A 37 -9.457 13.305 -10.146 1.00 0.32 H new ATOM 0 HB3 GLU A 37 -9.262 12.202 -11.493 1.00 0.32 H new ATOM 0 HG2 GLU A 37 -12.072 12.448 -10.923 1.00 25.55 H new ATOM 0 HG3 GLU A 37 -11.379 14.056 -11.004 1.00 25.55 H new ATOM 270 N SER A 38 -8.103 10.016 -9.654 1.00 41.52 N ATOM 271 CA SER A 38 -7.193 8.932 -10.007 1.00 43.50 C ATOM 272 C SER A 38 -7.684 7.604 -9.440 1.00 44.21 C ATOM 273 O SER A 38 -7.324 6.534 -9.933 1.00 32.52 O ATOM 274 CB SER A 38 -5.785 9.231 -9.491 1.00 63.23 C ATOM 275 OG SER A 38 -4.806 8.921 -10.468 1.00 32.02 O ATOM 0 H SER A 38 -7.736 10.664 -8.956 1.00 41.52 H new ATOM 0 HA SER A 38 -7.164 8.854 -11.094 1.00 43.50 H new ATOM 0 HB2 SER A 38 -5.710 10.284 -9.218 1.00 63.23 H new ATOM 0 HB3 SER A 38 -5.596 8.653 -8.586 1.00 63.23 H new ATOM 0 HG SER A 38 -3.915 9.123 -10.114 1.00 32.02 H new ATOM 281 N ILE A 39 -8.508 7.679 -8.401 1.00 24.35 N ATOM 282 CA ILE A 39 -9.049 6.484 -7.766 1.00 60.42 C ATOM 283 C ILE A 39 -10.522 6.295 -8.115 1.00 1.15 C ATOM 284 O ILE A 39 -11.089 5.224 -7.905 1.00 3.33 O ATOM 285 CB ILE A 39 -8.900 6.542 -6.235 1.00 4.50 C ATOM 286 CG1 ILE A 39 -9.726 7.698 -5.663 1.00 20.12 C ATOM 287 CG2 ILE A 39 -7.436 6.691 -5.851 1.00 42.04 C ATOM 288 CD1 ILE A 39 -9.775 7.717 -4.152 1.00 5.35 C ATOM 0 H ILE A 39 -8.816 8.556 -7.981 1.00 24.35 H new ATOM 0 HA ILE A 39 -8.476 5.639 -8.146 1.00 60.42 H new ATOM 0 HB ILE A 39 -9.274 5.609 -5.813 1.00 4.50 H new ATOM 0 HG12 ILE A 39 -9.309 8.641 -6.017 1.00 20.12 H new ATOM 0 HG13 ILE A 39 -10.743 7.634 -6.050 1.00 20.12 H new ATOM 0 HG21 ILE A 39 -7.347 6.731 -4.765 1.00 42.04 H new ATOM 0 HG22 ILE A 39 -6.872 5.839 -6.231 1.00 42.04 H new ATOM 0 HG23 ILE A 39 -7.039 7.610 -6.281 1.00 42.04 H new ATOM 0 HD11 ILE A 39 -10.377 8.562 -3.818 1.00 5.35 H new ATOM 0 HD12 ILE A 39 -10.220 6.790 -3.791 1.00 5.35 H new ATOM 0 HD13 ILE A 39 -8.764 7.813 -3.756 1.00 5.35 H new ATOM 300 N GLY A 40 -11.137 7.344 -8.654 1.00 71.22 N ATOM 301 CA GLY A 40 -12.538 7.273 -9.026 1.00 52.30 C ATOM 302 C GLY A 40 -13.458 7.705 -7.902 1.00 71.13 C ATOM 303 O GLY A 40 -14.636 7.346 -7.882 1.00 33.14 O ATOM 0 H GLY A 40 -10.690 8.242 -8.840 1.00 71.22 H new ATOM 0 HA2 GLY A 40 -12.712 7.905 -9.897 1.00 52.30 H new ATOM 0 HA3 GLY A 40 -12.782 6.252 -9.319 1.00 52.30 H new ATOM 307 N LEU A 41 -12.921 8.475 -6.963 1.00 43.40 N ATOM 308 CA LEU A 41 -13.703 8.957 -5.829 1.00 52.32 C ATOM 309 C LEU A 41 -13.881 10.470 -5.892 1.00 52.54 C ATOM 310 O LEU A 41 -14.285 11.098 -4.914 1.00 74.32 O ATOM 311 CB LEU A 41 -13.024 8.567 -4.514 1.00 71.33 C ATOM 312 CG LEU A 41 -13.956 8.269 -3.339 1.00 41.42 C ATOM 313 CD1 LEU A 41 -14.171 6.771 -3.192 1.00 31.25 C ATOM 314 CD2 LEU A 41 -13.397 8.859 -2.053 1.00 14.14 C ATOM 0 H LEU A 41 -11.947 8.779 -6.964 1.00 43.40 H new ATOM 0 HA LEU A 41 -14.688 8.492 -5.876 1.00 52.32 H new ATOM 0 HB2 LEU A 41 -12.407 7.687 -4.694 1.00 71.33 H new ATOM 0 HB3 LEU A 41 -12.351 9.374 -4.223 1.00 71.33 H new ATOM 0 HG LEU A 41 -14.921 8.734 -3.540 1.00 41.42 H new ATOM 0 HD11 LEU A 41 -14.837 6.580 -2.351 1.00 31.25 H new ATOM 0 HD12 LEU A 41 -14.617 6.376 -4.105 1.00 31.25 H new ATOM 0 HD13 LEU A 41 -13.213 6.282 -3.015 1.00 31.25 H new ATOM 0 HD21 LEU A 41 -14.073 8.637 -1.227 1.00 14.14 H new ATOM 0 HD22 LEU A 41 -12.419 8.424 -1.848 1.00 14.14 H new ATOM 0 HD23 LEU A 41 -13.298 9.939 -2.161 1.00 14.14 H new ATOM 326 N GLN A 42 -13.579 11.048 -7.050 1.00 45.22 N ATOM 327 CA GLN A 42 -13.707 12.488 -7.241 1.00 5.41 C ATOM 328 C GLN A 42 -15.129 12.952 -6.945 1.00 10.21 C ATOM 329 O GLN A 42 -15.346 14.086 -6.520 1.00 21.41 O ATOM 330 CB GLN A 42 -13.320 12.870 -8.671 1.00 41.24 C ATOM 331 CG GLN A 42 -12.860 14.312 -8.812 1.00 13.20 C ATOM 332 CD GLN A 42 -13.645 15.076 -9.860 1.00 4.11 C ATOM 333 OE1 GLN A 42 -13.923 14.558 -10.943 1.00 55.42 O ATOM 334 NE2 GLN A 42 -14.007 16.313 -9.545 1.00 33.04 N ATOM 0 H GLN A 42 -13.244 10.542 -7.870 1.00 45.22 H new ATOM 0 HA GLN A 42 -13.031 12.983 -6.544 1.00 5.41 H new ATOM 0 HB2 GLN A 42 -12.524 12.208 -9.012 1.00 41.24 H new ATOM 0 HB3 GLN A 42 -14.175 12.704 -9.327 1.00 41.24 H new ATOM 0 HG2 GLN A 42 -12.959 14.816 -7.851 1.00 13.20 H new ATOM 0 HG3 GLN A 42 -11.802 14.328 -9.073 1.00 13.20 H new ATOM 0 HE21 GLN A 42 -13.755 16.702 -8.636 1.00 33.04 H new ATOM 0 HE22 GLN A 42 -14.537 16.875 -10.211 1.00 33.04 H new ATOM 343 N GLN A 43 -16.094 12.066 -7.172 1.00 23.01 N ATOM 344 CA GLN A 43 -17.496 12.386 -6.930 1.00 42.31 C ATOM 345 C GLN A 43 -17.745 12.658 -5.450 1.00 31.15 C ATOM 346 O GLN A 43 -18.584 13.485 -5.093 1.00 2.15 O ATOM 347 CB GLN A 43 -18.392 11.243 -7.409 1.00 30.54 C ATOM 348 CG GLN A 43 -18.525 10.111 -6.401 1.00 13.14 C ATOM 349 CD GLN A 43 -17.229 9.347 -6.207 1.00 4.30 C ATOM 350 OE1 GLN A 43 -16.364 9.338 -7.083 1.00 75.43 O ATOM 351 NE2 GLN A 43 -17.090 8.702 -5.056 1.00 32.55 N ATOM 0 H GLN A 43 -15.931 11.122 -7.523 1.00 23.01 H new ATOM 0 HA GLN A 43 -17.739 13.288 -7.492 1.00 42.31 H new ATOM 0 HB2 GLN A 43 -19.383 11.638 -7.632 1.00 30.54 H new ATOM 0 HB3 GLN A 43 -17.991 10.844 -8.341 1.00 30.54 H new ATOM 0 HG2 GLN A 43 -18.849 10.518 -5.443 1.00 13.14 H new ATOM 0 HG3 GLN A 43 -19.302 9.423 -6.734 1.00 13.14 H new ATOM 0 HE21 GLN A 43 -17.833 8.737 -4.359 1.00 32.55 H new ATOM 0 HE22 GLN A 43 -16.240 8.171 -4.869 1.00 32.55 H new ATOM 360 N TYR A 44 -17.010 11.957 -4.594 1.00 53.33 N ATOM 361 CA TYR A 44 -17.154 12.121 -3.152 1.00 21.31 C ATOM 362 C TYR A 44 -16.260 13.247 -2.640 1.00 21.55 C ATOM 363 O TYR A 44 -16.142 13.460 -1.434 1.00 1.25 O ATOM 364 CB TYR A 44 -16.810 10.816 -2.433 1.00 62.50 C ATOM 365 CG TYR A 44 -17.984 10.193 -1.713 1.00 71.52 C ATOM 366 CD1 TYR A 44 -18.788 10.952 -0.870 1.00 40.54 C ATOM 367 CD2 TYR A 44 -18.290 8.848 -1.874 1.00 74.53 C ATOM 368 CE1 TYR A 44 -19.862 10.387 -0.208 1.00 14.14 C ATOM 369 CE2 TYR A 44 -19.363 8.276 -1.217 1.00 74.14 C ATOM 370 CZ TYR A 44 -20.145 9.049 -0.386 1.00 22.33 C ATOM 371 OH TYR A 44 -21.214 8.483 0.270 1.00 21.24 O ATOM 0 H TYR A 44 -16.309 11.270 -4.873 1.00 53.33 H new ATOM 0 HA TYR A 44 -18.192 12.381 -2.943 1.00 21.31 H new ATOM 0 HB2 TYR A 44 -16.420 10.103 -3.159 1.00 62.50 H new ATOM 0 HB3 TYR A 44 -16.013 11.006 -1.714 1.00 62.50 H new ATOM 0 HD1 TYR A 44 -18.570 12.000 -0.730 1.00 40.54 H new ATOM 0 HD2 TYR A 44 -17.679 8.239 -2.524 1.00 74.53 H new ATOM 0 HE1 TYR A 44 -20.476 10.990 0.445 1.00 14.14 H new ATOM 0 HE2 TYR A 44 -19.588 7.229 -1.354 1.00 74.14 H new ATOM 0 HH TYR A 44 -20.992 8.365 1.217 1.00 21.24 H new ATOM 381 N GLU A 45 -15.633 13.964 -3.567 1.00 23.43 N ATOM 382 CA GLU A 45 -14.750 15.069 -3.211 1.00 45.35 C ATOM 383 C GLU A 45 -15.478 16.085 -2.336 1.00 61.44 C ATOM 384 O GLU A 45 -14.922 16.593 -1.363 1.00 44.32 O ATOM 385 CB GLU A 45 -14.217 15.752 -4.472 1.00 32.34 C ATOM 386 CG GLU A 45 -13.475 17.049 -4.194 1.00 42.53 C ATOM 387 CD GLU A 45 -14.200 18.264 -4.738 1.00 53.30 C ATOM 388 OE1 GLU A 45 -15.267 18.612 -4.191 1.00 53.20 O ATOM 389 OE2 GLU A 45 -13.700 18.867 -5.710 1.00 31.32 O ATOM 0 H GLU A 45 -15.720 13.800 -4.570 1.00 23.43 H new ATOM 0 HA GLU A 45 -13.911 14.664 -2.646 1.00 45.35 H new ATOM 0 HB2 GLU A 45 -13.549 15.065 -4.992 1.00 32.34 H new ATOM 0 HB3 GLU A 45 -15.050 15.957 -5.144 1.00 32.34 H new ATOM 0 HG2 GLU A 45 -13.340 17.163 -3.118 1.00 42.53 H new ATOM 0 HG3 GLU A 45 -12.480 16.996 -4.636 1.00 42.53 H new ATOM 396 N SER A 46 -16.724 16.379 -2.693 1.00 74.45 N ATOM 397 CA SER A 46 -17.527 17.339 -1.943 1.00 53.41 C ATOM 398 C SER A 46 -17.512 17.014 -0.452 1.00 2.32 C ATOM 399 O SER A 46 -17.359 17.903 0.387 1.00 40.42 O ATOM 400 CB SER A 46 -18.967 17.345 -2.460 1.00 21.35 C ATOM 401 OG SER A 46 -19.731 18.360 -1.832 1.00 71.21 O ATOM 0 H SER A 46 -17.199 15.967 -3.496 1.00 74.45 H new ATOM 0 HA SER A 46 -17.092 18.328 -2.086 1.00 53.41 H new ATOM 0 HB2 SER A 46 -18.968 17.500 -3.539 1.00 21.35 H new ATOM 0 HB3 SER A 46 -19.426 16.374 -2.277 1.00 21.35 H new ATOM 0 HG SER A 46 -20.647 18.343 -2.181 1.00 71.21 H new ATOM 407 N LYS A 47 -17.669 15.735 -0.130 1.00 52.31 N ATOM 408 CA LYS A 47 -17.672 15.291 1.258 1.00 32.00 C ATOM 409 C LYS A 47 -16.314 15.530 1.909 1.00 25.31 C ATOM 410 O LYS A 47 -16.232 15.945 3.066 1.00 3.24 O ATOM 411 CB LYS A 47 -18.033 13.806 1.338 1.00 45.22 C ATOM 412 CG LYS A 47 -19.529 13.541 1.329 1.00 41.21 C ATOM 413 CD LYS A 47 -20.153 13.919 -0.004 1.00 40.34 C ATOM 414 CE LYS A 47 -20.835 15.278 0.065 1.00 24.10 C ATOM 415 NZ LYS A 47 -21.929 15.401 -0.938 1.00 44.25 N ATOM 0 H LYS A 47 -17.796 14.987 -0.812 1.00 52.31 H new ATOM 0 HA LYS A 47 -18.421 15.871 1.797 1.00 32.00 H new ATOM 0 HB2 LYS A 47 -17.575 13.284 0.498 1.00 45.22 H new ATOM 0 HB3 LYS A 47 -17.604 13.385 2.247 1.00 45.22 H new ATOM 0 HG2 LYS A 47 -19.714 12.486 1.533 1.00 41.21 H new ATOM 0 HG3 LYS A 47 -20.005 14.108 2.129 1.00 41.21 H new ATOM 0 HD2 LYS A 47 -19.383 13.936 -0.776 1.00 40.34 H new ATOM 0 HD3 LYS A 47 -20.880 13.160 -0.295 1.00 40.34 H new ATOM 0 HE2 LYS A 47 -21.240 15.430 1.065 1.00 24.10 H new ATOM 0 HE3 LYS A 47 -20.098 16.063 -0.103 1.00 24.10 H new ATOM 0 HZ1 LYS A 47 -22.368 16.340 -0.859 1.00 44.25 H new ATOM 0 HZ2 LYS A 47 -21.538 15.281 -1.894 1.00 44.25 H new ATOM 0 HZ3 LYS A 47 -22.645 14.668 -0.762 1.00 44.25 H new ATOM 429 N LEU A 48 -15.249 15.268 1.159 1.00 0.24 N ATOM 430 CA LEU A 48 -13.892 15.457 1.663 1.00 61.20 C ATOM 431 C LEU A 48 -13.497 16.930 1.621 1.00 42.21 C ATOM 432 O LEU A 48 -12.427 17.309 2.100 1.00 23.30 O ATOM 433 CB LEU A 48 -12.902 14.627 0.843 1.00 13.43 C ATOM 434 CG LEU A 48 -11.631 14.190 1.569 1.00 44.52 C ATOM 435 CD1 LEU A 48 -11.162 12.837 1.057 1.00 2.33 C ATOM 436 CD2 LEU A 48 -10.536 15.233 1.403 1.00 4.51 C ATOM 0 H LEU A 48 -15.298 14.924 0.200 1.00 0.24 H new ATOM 0 HA LEU A 48 -13.865 15.122 2.700 1.00 61.20 H new ATOM 0 HB2 LEU A 48 -13.416 13.735 0.484 1.00 13.43 H new ATOM 0 HB3 LEU A 48 -12.614 15.205 -0.035 1.00 13.43 H new ATOM 0 HG LEU A 48 -11.857 14.095 2.631 1.00 44.52 H new ATOM 0 HD11 LEU A 48 -10.256 12.542 1.586 1.00 2.33 H new ATOM 0 HD12 LEU A 48 -11.940 12.093 1.228 1.00 2.33 H new ATOM 0 HD13 LEU A 48 -10.954 12.904 -0.011 1.00 2.33 H new ATOM 0 HD21 LEU A 48 -9.638 14.905 1.927 1.00 4.51 H new ATOM 0 HD22 LEU A 48 -10.312 15.360 0.344 1.00 4.51 H new ATOM 0 HD23 LEU A 48 -10.872 16.183 1.819 1.00 4.51 H new ATOM 448 N LEU A 49 -14.366 17.755 1.050 1.00 1.22 N ATOM 449 CA LEU A 49 -14.109 19.187 0.948 1.00 22.31 C ATOM 450 C LEU A 49 -14.978 19.967 1.929 1.00 21.04 C ATOM 451 O LEU A 49 -14.573 21.013 2.437 1.00 33.35 O ATOM 452 CB LEU A 49 -14.371 19.672 -0.479 1.00 14.24 C ATOM 453 CG LEU A 49 -14.414 21.188 -0.675 1.00 14.42 C ATOM 454 CD1 LEU A 49 -13.081 21.814 -0.297 1.00 13.31 C ATOM 455 CD2 LEU A 49 -14.776 21.529 -2.113 1.00 64.13 C ATOM 0 H LEU A 49 -15.256 17.457 0.650 1.00 1.22 H new ATOM 0 HA LEU A 49 -13.063 19.362 1.199 1.00 22.31 H new ATOM 0 HB2 LEU A 49 -13.597 19.264 -1.128 1.00 14.24 H new ATOM 0 HB3 LEU A 49 -15.321 19.255 -0.815 1.00 14.24 H new ATOM 0 HG LEU A 49 -15.183 21.598 -0.020 1.00 14.42 H new ATOM 0 HD11 LEU A 49 -13.131 22.893 -0.443 1.00 13.31 H new ATOM 0 HD12 LEU A 49 -12.862 21.599 0.749 1.00 13.31 H new ATOM 0 HD13 LEU A 49 -12.293 21.399 -0.925 1.00 13.31 H new ATOM 0 HD21 LEU A 49 -14.802 22.612 -2.235 1.00 64.13 H new ATOM 0 HD22 LEU A 49 -14.030 21.106 -2.786 1.00 64.13 H new ATOM 0 HD23 LEU A 49 -15.755 21.114 -2.350 1.00 64.13 H new ATOM 467 N LEU A 50 -16.172 19.451 2.194 1.00 22.22 N ATOM 468 CA LEU A 50 -17.099 20.098 3.117 1.00 12.15 C ATOM 469 C LEU A 50 -16.869 19.616 4.546 1.00 64.21 C ATOM 470 O LEU A 50 -17.661 19.900 5.443 1.00 41.21 O ATOM 471 CB LEU A 50 -18.544 19.820 2.699 1.00 52.32 C ATOM 472 CG LEU A 50 -19.356 21.033 2.247 1.00 62.43 C ATOM 473 CD1 LEU A 50 -19.770 21.876 3.444 1.00 30.14 C ATOM 474 CD2 LEU A 50 -18.561 21.868 1.254 1.00 52.43 C ATOM 0 H LEU A 50 -16.522 18.586 1.783 1.00 22.22 H new ATOM 0 HA LEU A 50 -16.918 21.172 3.082 1.00 12.15 H new ATOM 0 HB2 LEU A 50 -18.533 19.092 1.888 1.00 52.32 H new ATOM 0 HB3 LEU A 50 -19.061 19.354 3.538 1.00 52.32 H new ATOM 0 HG LEU A 50 -20.258 20.676 1.751 1.00 62.43 H new ATOM 0 HD11 LEU A 50 -20.347 22.735 3.102 1.00 30.14 H new ATOM 0 HD12 LEU A 50 -20.379 21.275 4.119 1.00 30.14 H new ATOM 0 HD13 LEU A 50 -18.880 22.223 3.970 1.00 30.14 H new ATOM 0 HD21 LEU A 50 -19.155 22.727 0.943 1.00 52.43 H new ATOM 0 HD22 LEU A 50 -17.641 22.214 1.724 1.00 52.43 H new ATOM 0 HD23 LEU A 50 -18.317 21.261 0.382 1.00 52.43 H new ATOM 486 N ASN A 51 -15.776 18.886 4.750 1.00 73.41 N ATOM 487 CA ASN A 51 -15.441 18.367 6.070 1.00 22.20 C ATOM 488 C ASN A 51 -14.062 18.849 6.512 1.00 10.20 C ATOM 489 O ASN A 51 -13.423 18.240 7.369 1.00 2.33 O ATOM 490 CB ASN A 51 -15.479 16.837 6.065 1.00 60.44 C ATOM 491 CG ASN A 51 -16.870 16.293 6.331 1.00 52.20 C ATOM 492 OD1 ASN A 51 -17.162 15.811 7.426 1.00 50.43 O ATOM 493 ND2 ASN A 51 -17.737 16.369 5.327 1.00 53.10 N ATOM 0 H ASN A 51 -15.109 18.641 4.018 1.00 73.41 H new ATOM 0 HA ASN A 51 -16.182 18.741 6.777 1.00 22.20 H new ATOM 0 HB2 ASN A 51 -15.127 16.471 5.101 1.00 60.44 H new ATOM 0 HB3 ASN A 51 -14.792 16.457 6.821 1.00 60.44 H new ATOM 0 HD21 ASN A 51 -18.688 16.020 5.447 1.00 53.10 H new ATOM 0 HD22 ASN A 51 -17.452 16.776 4.437 1.00 53.10 H new ATOM 500 N GLY A 52 -13.608 19.949 5.918 1.00 21.34 N ATOM 501 CA GLY A 52 -12.308 20.496 6.262 1.00 23.12 C ATOM 502 C GLY A 52 -11.209 19.452 6.211 1.00 64.40 C ATOM 503 O GLY A 52 -10.453 19.290 7.169 1.00 20.35 O ATOM 0 H GLY A 52 -14.117 20.471 5.205 1.00 21.34 H new ATOM 0 HA2 GLY A 52 -12.066 21.308 5.577 1.00 23.12 H new ATOM 0 HA3 GLY A 52 -12.351 20.926 7.263 1.00 23.12 H new ATOM 507 N PHE A 53 -11.120 18.743 5.091 1.00 4.22 N ATOM 508 CA PHE A 53 -10.107 17.709 4.919 1.00 32.51 C ATOM 509 C PHE A 53 -9.480 17.786 3.531 1.00 13.43 C ATOM 510 O PHE A 53 -8.729 16.899 3.127 1.00 72.43 O ATOM 511 CB PHE A 53 -10.721 16.324 5.138 1.00 31.13 C ATOM 512 CG PHE A 53 -9.882 15.426 6.001 1.00 64.31 C ATOM 513 CD1 PHE A 53 -8.503 15.402 5.866 1.00 41.10 C ATOM 514 CD2 PHE A 53 -10.473 14.605 6.949 1.00 44.33 C ATOM 515 CE1 PHE A 53 -7.729 14.577 6.660 1.00 24.22 C ATOM 516 CE2 PHE A 53 -9.703 13.779 7.746 1.00 63.41 C ATOM 517 CZ PHE A 53 -8.330 13.764 7.600 1.00 3.33 C ATOM 0 H PHE A 53 -11.738 18.866 4.289 1.00 4.22 H new ATOM 0 HA PHE A 53 -9.325 17.875 5.660 1.00 32.51 H new ATOM 0 HB2 PHE A 53 -11.704 16.439 5.595 1.00 31.13 H new ATOM 0 HB3 PHE A 53 -10.874 15.846 4.170 1.00 31.13 H new ATOM 0 HD1 PHE A 53 -8.028 16.035 5.132 1.00 41.10 H new ATOM 0 HD2 PHE A 53 -11.547 14.611 7.066 1.00 44.33 H new ATOM 0 HE1 PHE A 53 -6.655 14.568 6.545 1.00 24.22 H new ATOM 0 HE2 PHE A 53 -10.175 13.146 8.483 1.00 63.41 H new ATOM 0 HZ PHE A 53 -7.727 13.117 8.220 1.00 3.33 H new ATOM 527 N ASP A 54 -9.794 18.855 2.806 1.00 43.25 N ATOM 528 CA ASP A 54 -9.260 19.050 1.463 1.00 25.30 C ATOM 529 C ASP A 54 -7.754 19.289 1.506 1.00 32.24 C ATOM 530 O ASP A 54 -7.065 19.150 0.495 1.00 35.14 O ATOM 531 CB ASP A 54 -9.957 20.228 0.781 1.00 54.31 C ATOM 532 CG ASP A 54 -9.323 21.559 1.135 1.00 72.24 C ATOM 533 OD1 ASP A 54 -9.222 21.867 2.341 1.00 65.04 O ATOM 534 OD2 ASP A 54 -8.926 22.293 0.205 1.00 75.13 O ATOM 0 H ASP A 54 -10.415 19.599 3.126 1.00 43.25 H new ATOM 0 HA ASP A 54 -9.449 18.143 0.888 1.00 25.30 H new ATOM 0 HB2 ASP A 54 -9.925 20.089 -0.300 1.00 54.31 H new ATOM 0 HB3 ASP A 54 -11.008 20.241 1.070 1.00 54.31 H new ATOM 539 N ASP A 55 -7.250 19.649 2.681 1.00 74.21 N ATOM 540 CA ASP A 55 -5.826 19.907 2.855 1.00 64.43 C ATOM 541 C ASP A 55 -5.002 18.672 2.502 1.00 73.45 C ATOM 542 O ASP A 55 -4.843 17.765 3.319 1.00 55.34 O ATOM 543 CB ASP A 55 -5.536 20.334 4.295 1.00 14.55 C ATOM 544 CG ASP A 55 -6.078 21.715 4.609 1.00 65.11 C ATOM 545 OD1 ASP A 55 -6.021 22.591 3.721 1.00 43.45 O ATOM 546 OD2 ASP A 55 -6.557 21.919 5.744 1.00 74.22 O ATOM 0 H ASP A 55 -7.807 19.769 3.527 1.00 74.21 H new ATOM 0 HA ASP A 55 -5.543 20.715 2.180 1.00 64.43 H new ATOM 0 HB2 ASP A 55 -5.975 19.610 4.981 1.00 14.55 H new ATOM 0 HB3 ASP A 55 -4.459 20.322 4.465 1.00 14.55 H new ATOM 551 N VAL A 56 -4.482 18.645 1.280 1.00 2.04 N ATOM 552 CA VAL A 56 -3.674 17.521 0.817 1.00 33.13 C ATOM 553 C VAL A 56 -2.446 17.328 1.700 1.00 42.44 C ATOM 554 O VAL A 56 -1.850 16.251 1.725 1.00 53.32 O ATOM 555 CB VAL A 56 -3.220 17.719 -0.641 1.00 31.43 C ATOM 556 CG1 VAL A 56 -2.377 16.539 -1.102 1.00 14.15 C ATOM 557 CG2 VAL A 56 -4.422 17.916 -1.552 1.00 54.40 C ATOM 0 H VAL A 56 -4.605 19.388 0.592 1.00 2.04 H new ATOM 0 HA VAL A 56 -4.303 16.633 0.875 1.00 33.13 H new ATOM 0 HB VAL A 56 -2.604 18.617 -0.693 1.00 31.43 H new ATOM 0 HG11 VAL A 56 -2.065 16.696 -2.135 1.00 14.15 H new ATOM 0 HG12 VAL A 56 -1.496 16.451 -0.466 1.00 14.15 H new ATOM 0 HG13 VAL A 56 -2.965 15.624 -1.036 1.00 14.15 H new ATOM 0 HG21 VAL A 56 -4.082 18.054 -2.578 1.00 54.40 H new ATOM 0 HG22 VAL A 56 -5.067 17.039 -1.499 1.00 54.40 H new ATOM 0 HG23 VAL A 56 -4.980 18.796 -1.233 1.00 54.40 H new ATOM 567 N HIS A 57 -2.073 18.379 2.424 1.00 51.41 N ATOM 568 CA HIS A 57 -0.916 18.323 3.310 1.00 40.15 C ATOM 569 C HIS A 57 -1.327 17.892 4.715 1.00 32.12 C ATOM 570 O HIS A 57 -0.556 18.025 5.666 1.00 2.24 O ATOM 571 CB HIS A 57 -0.224 19.686 3.364 1.00 5.31 C ATOM 572 CG HIS A 57 1.249 19.600 3.617 1.00 63.24 C ATOM 573 ND1 HIS A 57 1.933 20.505 4.400 1.00 24.20 N ATOM 574 CD2 HIS A 57 2.171 18.707 3.186 1.00 24.11 C ATOM 575 CE1 HIS A 57 3.212 20.174 4.439 1.00 23.40 C ATOM 576 NE2 HIS A 57 3.382 19.086 3.710 1.00 2.32 N ATOM 0 H HIS A 57 -2.555 19.278 2.414 1.00 51.41 H new ATOM 0 HA HIS A 57 -0.220 17.585 2.912 1.00 40.15 H new ATOM 0 HB2 HIS A 57 -0.393 20.207 2.422 1.00 5.31 H new ATOM 0 HB3 HIS A 57 -0.684 20.287 4.148 1.00 5.31 H new ATOM 0 HD2 HIS A 57 1.988 17.855 2.548 1.00 24.11 H new ATOM 0 HE1 HIS A 57 3.986 20.703 4.975 1.00 23.40 H new ATOM 0 HE2 HIS A 57 4.269 18.605 3.561 1.00 2.32 H new ATOM 584 N PHE A 58 -2.546 17.377 4.838 1.00 2.54 N ATOM 585 CA PHE A 58 -3.060 16.927 6.126 1.00 32.34 C ATOM 586 C PHE A 58 -3.383 15.437 6.093 1.00 21.42 C ATOM 587 O PHE A 58 -3.602 14.814 7.134 1.00 1.22 O ATOM 588 CB PHE A 58 -4.309 17.723 6.506 1.00 44.13 C ATOM 589 CG PHE A 58 -4.248 18.314 7.886 1.00 63.33 C ATOM 590 CD1 PHE A 58 -3.245 19.207 8.227 1.00 41.43 C ATOM 591 CD2 PHE A 58 -5.192 17.976 8.841 1.00 34.41 C ATOM 592 CE1 PHE A 58 -3.186 19.752 9.496 1.00 24.23 C ATOM 593 CE2 PHE A 58 -5.139 18.516 10.113 1.00 33.51 C ATOM 594 CZ PHE A 58 -4.135 19.407 10.439 1.00 25.44 C ATOM 0 H PHE A 58 -3.196 17.261 4.061 1.00 2.54 H new ATOM 0 HA PHE A 58 -2.287 17.096 6.876 1.00 32.34 H new ATOM 0 HB2 PHE A 58 -4.453 18.525 5.782 1.00 44.13 H new ATOM 0 HB3 PHE A 58 -5.180 17.071 6.437 1.00 44.13 H new ATOM 0 HD1 PHE A 58 -2.501 19.480 7.493 1.00 41.43 H new ATOM 0 HD2 PHE A 58 -5.980 17.282 8.589 1.00 34.41 H new ATOM 0 HE1 PHE A 58 -2.399 20.447 9.750 1.00 24.23 H new ATOM 0 HE2 PHE A 58 -5.880 18.242 10.849 1.00 33.51 H new ATOM 0 HZ PHE A 58 -4.092 19.834 11.430 1.00 25.44 H new ATOM 604 N LEU A 59 -3.410 14.870 4.893 1.00 73.52 N ATOM 605 CA LEU A 59 -3.707 13.451 4.722 1.00 21.03 C ATOM 606 C LEU A 59 -2.823 12.598 5.625 1.00 4.40 C ATOM 607 O LEU A 59 -3.303 11.689 6.301 1.00 70.34 O ATOM 608 CB LEU A 59 -3.510 13.041 3.261 1.00 12.42 C ATOM 609 CG LEU A 59 -4.160 13.948 2.217 1.00 71.50 C ATOM 610 CD1 LEU A 59 -3.972 13.375 0.821 1.00 21.32 C ATOM 611 CD2 LEU A 59 -5.639 14.139 2.521 1.00 33.44 C ATOM 0 H LEU A 59 -3.230 15.370 4.023 1.00 73.52 H new ATOM 0 HA LEU A 59 -4.747 13.286 5.002 1.00 21.03 H new ATOM 0 HB2 LEU A 59 -2.440 12.996 3.058 1.00 12.42 H new ATOM 0 HB3 LEU A 59 -3.902 12.032 3.131 1.00 12.42 H new ATOM 0 HG LEU A 59 -3.673 14.922 2.257 1.00 71.50 H new ATOM 0 HD11 LEU A 59 -4.441 14.034 0.091 1.00 21.32 H new ATOM 0 HD12 LEU A 59 -2.907 13.291 0.603 1.00 21.32 H new ATOM 0 HD13 LEU A 59 -4.432 12.388 0.768 1.00 21.32 H new ATOM 0 HD21 LEU A 59 -6.085 14.788 1.767 1.00 33.44 H new ATOM 0 HD22 LEU A 59 -6.141 13.171 2.510 1.00 33.44 H new ATOM 0 HD23 LEU A 59 -5.752 14.595 3.505 1.00 33.44 H new ATOM 623 N GLY A 60 -1.527 12.899 5.633 1.00 54.22 N ATOM 624 CA GLY A 60 -0.596 12.151 6.458 1.00 72.21 C ATOM 625 C GLY A 60 -0.599 12.616 7.901 1.00 1.35 C ATOM 626 O GLY A 60 -0.300 11.842 8.810 1.00 11.54 O ATOM 0 H GLY A 60 -1.106 13.647 5.083 1.00 54.22 H new ATOM 0 HA2 GLY A 60 -0.851 11.092 6.420 1.00 72.21 H new ATOM 0 HA3 GLY A 60 0.409 12.252 6.049 1.00 72.21 H new ATOM 630 N SER A 61 -0.937 13.884 8.113 1.00 4.14 N ATOM 631 CA SER A 61 -0.972 14.453 9.455 1.00 1.23 C ATOM 632 C SER A 61 -2.170 13.925 10.237 1.00 33.14 C ATOM 633 O SER A 61 -2.017 13.155 11.184 1.00 43.52 O ATOM 634 CB SER A 61 -1.026 15.979 9.383 1.00 13.14 C ATOM 635 OG SER A 61 0.127 16.560 9.969 1.00 63.22 O ATOM 0 H SER A 61 -1.191 14.537 7.372 1.00 4.14 H new ATOM 0 HA SER A 61 -0.062 14.154 9.974 1.00 1.23 H new ATOM 0 HB2 SER A 61 -1.107 16.294 8.343 1.00 13.14 H new ATOM 0 HB3 SER A 61 -1.918 16.339 9.895 1.00 13.14 H new ATOM 0 HG SER A 61 0.068 17.536 9.908 1.00 63.22 H new ATOM 641 N ASN A 62 -3.365 14.347 9.833 1.00 31.22 N ATOM 642 CA ASN A 62 -4.590 13.919 10.495 1.00 31.45 C ATOM 643 C ASN A 62 -4.647 12.398 10.605 1.00 73.55 C ATOM 644 O ASN A 62 -3.856 11.690 9.983 1.00 54.32 O ATOM 645 CB ASN A 62 -5.813 14.433 9.733 1.00 13.43 C ATOM 646 CG ASN A 62 -7.075 14.401 10.574 1.00 23.14 C ATOM 647 OD1 ASN A 62 -7.867 13.462 10.491 1.00 61.15 O ATOM 648 ND2 ASN A 62 -7.267 15.431 11.390 1.00 20.24 N ATOM 0 H ASN A 62 -3.509 14.985 9.050 1.00 31.22 H new ATOM 0 HA ASN A 62 -4.595 14.338 11.501 1.00 31.45 H new ATOM 0 HB2 ASN A 62 -5.627 15.454 9.400 1.00 13.43 H new ATOM 0 HB3 ASN A 62 -5.961 13.828 8.838 1.00 13.43 H new ATOM 0 HD21 ASN A 62 -8.098 15.466 11.981 1.00 20.24 H new ATOM 0 HD22 ASN A 62 -6.584 16.187 11.426 1.00 20.24 H new ATOM 655 N VAL A 63 -5.590 11.901 11.400 1.00 25.41 N ATOM 656 CA VAL A 63 -5.753 10.466 11.589 1.00 4.52 C ATOM 657 C VAL A 63 -6.242 9.794 10.311 1.00 61.11 C ATOM 658 O VAL A 63 -5.755 8.729 9.932 1.00 32.03 O ATOM 659 CB VAL A 63 -6.742 10.158 12.729 1.00 61.31 C ATOM 660 CG1 VAL A 63 -8.102 10.773 12.436 1.00 74.22 C ATOM 661 CG2 VAL A 63 -6.862 8.656 12.939 1.00 12.02 C ATOM 0 H VAL A 63 -6.253 12.473 11.924 1.00 25.41 H new ATOM 0 HA VAL A 63 -4.772 10.069 11.852 1.00 4.52 H new ATOM 0 HB VAL A 63 -6.359 10.601 13.648 1.00 61.31 H new ATOM 0 HG11 VAL A 63 -8.788 10.545 13.252 1.00 74.22 H new ATOM 0 HG12 VAL A 63 -7.999 11.854 12.339 1.00 74.22 H new ATOM 0 HG13 VAL A 63 -8.495 10.361 11.506 1.00 74.22 H new ATOM 0 HG21 VAL A 63 -7.565 8.457 13.748 1.00 12.02 H new ATOM 0 HG22 VAL A 63 -7.222 8.188 12.023 1.00 12.02 H new ATOM 0 HG23 VAL A 63 -5.886 8.246 13.197 1.00 12.02 H new ATOM 671 N MET A 64 -7.207 10.424 9.650 1.00 61.20 N ATOM 672 CA MET A 64 -7.761 9.888 8.411 1.00 3.10 C ATOM 673 C MET A 64 -8.077 8.403 8.555 1.00 70.24 C ATOM 674 O MET A 64 -7.604 7.581 7.772 1.00 33.41 O ATOM 675 CB MET A 64 -6.783 10.103 7.255 1.00 12.44 C ATOM 676 CG MET A 64 -7.429 9.987 5.883 1.00 21.14 C ATOM 677 SD MET A 64 -7.601 11.581 5.059 1.00 63.40 S ATOM 678 CE MET A 64 -9.307 11.501 4.522 1.00 12.42 C ATOM 0 H MET A 64 -7.622 11.306 9.951 1.00 61.20 H new ATOM 0 HA MET A 64 -8.688 10.420 8.197 1.00 3.10 H new ATOM 0 HB2 MET A 64 -6.330 11.090 7.352 1.00 12.44 H new ATOM 0 HB3 MET A 64 -5.977 9.373 7.331 1.00 12.44 H new ATOM 0 HG2 MET A 64 -6.831 9.323 5.259 1.00 21.14 H new ATOM 0 HG3 MET A 64 -8.412 9.528 5.986 1.00 21.14 H new ATOM 0 HE1 MET A 64 -9.545 12.387 3.933 1.00 12.42 H new ATOM 0 HE2 MET A 64 -9.455 10.609 3.913 1.00 12.42 H new ATOM 0 HE3 MET A 64 -9.961 11.458 5.393 1.00 12.42 H new ATOM 688 N GLU A 65 -8.877 8.068 9.562 1.00 11.45 N ATOM 689 CA GLU A 65 -9.254 6.680 9.808 1.00 22.43 C ATOM 690 C GLU A 65 -10.653 6.393 9.271 1.00 24.51 C ATOM 691 O GLU A 65 -11.299 7.268 8.695 1.00 55.23 O ATOM 692 CB GLU A 65 -9.198 6.372 11.306 1.00 74.14 C ATOM 693 CG GLU A 65 -8.116 5.372 11.681 1.00 45.31 C ATOM 694 CD GLU A 65 -8.570 4.394 12.746 1.00 75.44 C ATOM 695 OE1 GLU A 65 -9.256 4.826 13.696 1.00 62.30 O ATOM 696 OE2 GLU A 65 -8.240 3.195 12.629 1.00 64.44 O ATOM 0 H GLU A 65 -9.276 8.737 10.220 1.00 11.45 H new ATOM 0 HA GLU A 65 -8.544 6.039 9.285 1.00 22.43 H new ATOM 0 HB2 GLU A 65 -9.029 7.300 11.853 1.00 74.14 H new ATOM 0 HB3 GLU A 65 -10.166 5.985 11.625 1.00 74.14 H new ATOM 0 HG2 GLU A 65 -7.813 4.820 10.791 1.00 45.31 H new ATOM 0 HG3 GLU A 65 -7.237 5.910 12.037 1.00 45.31 H new ATOM 703 N GLU A 66 -11.113 5.161 9.463 1.00 13.11 N ATOM 704 CA GLU A 66 -12.435 4.758 8.997 1.00 23.52 C ATOM 705 C GLU A 66 -13.502 5.739 9.473 1.00 74.04 C ATOM 706 O GLU A 66 -14.329 6.202 8.688 1.00 23.44 O ATOM 707 CB GLU A 66 -12.766 3.348 9.490 1.00 2.44 C ATOM 708 CG GLU A 66 -12.540 3.156 10.980 1.00 3.43 C ATOM 709 CD GLU A 66 -12.663 1.705 11.406 1.00 41.24 C ATOM 710 OE1 GLU A 66 -13.482 0.977 10.806 1.00 4.50 O ATOM 711 OE2 GLU A 66 -11.940 1.298 12.339 1.00 43.30 O ATOM 0 H GLU A 66 -10.590 4.425 9.938 1.00 13.11 H new ATOM 0 HA GLU A 66 -12.424 4.761 7.907 1.00 23.52 H new ATOM 0 HB2 GLU A 66 -13.807 3.126 9.257 1.00 2.44 H new ATOM 0 HB3 GLU A 66 -12.157 2.628 8.943 1.00 2.44 H new ATOM 0 HG2 GLU A 66 -11.549 3.526 11.244 1.00 3.43 H new ATOM 0 HG3 GLU A 66 -13.262 3.756 11.534 1.00 3.43 H new ATOM 718 N GLN A 67 -13.477 6.051 10.766 1.00 72.24 N ATOM 719 CA GLN A 67 -14.443 6.975 11.347 1.00 45.32 C ATOM 720 C GLN A 67 -14.381 8.333 10.656 1.00 64.44 C ATOM 721 O GLN A 67 -15.401 9.000 10.484 1.00 22.22 O ATOM 722 CB GLN A 67 -14.185 7.140 12.846 1.00 34.34 C ATOM 723 CG GLN A 67 -15.073 8.183 13.504 1.00 20.25 C ATOM 724 CD GLN A 67 -15.683 7.694 14.803 1.00 13.13 C ATOM 725 OE1 GLN A 67 -15.244 8.070 15.889 1.00 43.45 O ATOM 726 NE2 GLN A 67 -16.703 6.850 14.697 1.00 40.24 N ATOM 0 H GLN A 67 -12.799 5.677 11.430 1.00 72.24 H new ATOM 0 HA GLN A 67 -15.440 6.559 11.201 1.00 45.32 H new ATOM 0 HB2 GLN A 67 -14.338 6.181 13.340 1.00 34.34 H new ATOM 0 HB3 GLN A 67 -13.141 7.415 12.999 1.00 34.34 H new ATOM 0 HG2 GLN A 67 -14.489 9.083 13.697 1.00 20.25 H new ATOM 0 HG3 GLN A 67 -15.870 8.463 12.815 1.00 20.25 H new ATOM 0 HE21 GLN A 67 -17.035 6.564 13.776 1.00 40.24 H new ATOM 0 HE22 GLN A 67 -17.154 6.487 15.537 1.00 40.24 H new ATOM 735 N ASP A 68 -13.178 8.737 10.264 1.00 4.04 N ATOM 736 CA ASP A 68 -12.983 10.015 9.591 1.00 33.33 C ATOM 737 C ASP A 68 -13.665 10.022 8.226 1.00 4.50 C ATOM 738 O ASP A 68 -14.402 10.951 7.893 1.00 73.34 O ATOM 739 CB ASP A 68 -11.490 10.308 9.429 1.00 2.30 C ATOM 740 CG ASP A 68 -10.969 11.259 10.489 1.00 73.53 C ATOM 741 OD1 ASP A 68 -11.673 11.465 11.499 1.00 64.33 O ATOM 742 OD2 ASP A 68 -9.856 11.797 10.308 1.00 32.30 O ATOM 0 H ASP A 68 -12.323 8.198 10.401 1.00 4.04 H new ATOM 0 HA ASP A 68 -13.434 10.793 10.207 1.00 33.33 H new ATOM 0 HB2 ASP A 68 -10.932 9.373 9.478 1.00 2.30 H new ATOM 0 HB3 ASP A 68 -11.311 10.735 8.442 1.00 2.30 H new ATOM 747 N LEU A 69 -13.415 8.980 7.441 1.00 54.14 N ATOM 748 CA LEU A 69 -14.004 8.866 6.111 1.00 21.05 C ATOM 749 C LEU A 69 -15.508 8.623 6.201 1.00 72.33 C ATOM 750 O LEU A 69 -16.258 8.970 5.289 1.00 32.02 O ATOM 751 CB LEU A 69 -13.338 7.730 5.332 1.00 63.04 C ATOM 752 CG LEU A 69 -11.815 7.647 5.437 1.00 52.11 C ATOM 753 CD1 LEU A 69 -11.263 6.650 4.431 1.00 43.12 C ATOM 754 CD2 LEU A 69 -11.190 9.020 5.229 1.00 20.54 C ATOM 0 H LEU A 69 -12.809 8.202 7.702 1.00 54.14 H new ATOM 0 HA LEU A 69 -13.837 9.806 5.585 1.00 21.05 H new ATOM 0 HB2 LEU A 69 -13.758 6.785 5.677 1.00 63.04 H new ATOM 0 HB3 LEU A 69 -13.605 7.833 4.280 1.00 63.04 H new ATOM 0 HG LEU A 69 -11.558 7.301 6.438 1.00 52.11 H new ATOM 0 HD11 LEU A 69 -10.178 6.605 4.521 1.00 43.12 H new ATOM 0 HD12 LEU A 69 -11.684 5.664 4.627 1.00 43.12 H new ATOM 0 HD13 LEU A 69 -11.531 6.965 3.422 1.00 43.12 H new ATOM 0 HD21 LEU A 69 -10.106 8.942 5.307 1.00 20.54 H new ATOM 0 HD22 LEU A 69 -11.456 9.395 4.241 1.00 20.54 H new ATOM 0 HD23 LEU A 69 -11.560 9.707 5.990 1.00 20.54 H new ATOM 766 N ARG A 70 -15.940 8.027 7.307 1.00 23.24 N ATOM 767 CA ARG A 70 -17.353 7.738 7.517 1.00 72.12 C ATOM 768 C ARG A 70 -18.111 9.000 7.921 1.00 55.23 C ATOM 769 O ARG A 70 -19.253 9.209 7.509 1.00 53.31 O ATOM 770 CB ARG A 70 -17.523 6.662 8.591 1.00 3.23 C ATOM 771 CG ARG A 70 -18.950 6.159 8.729 1.00 42.20 C ATOM 772 CD ARG A 70 -18.995 4.647 8.879 1.00 62.45 C ATOM 773 NE ARG A 70 -20.117 4.057 8.152 1.00 4.14 N ATOM 774 CZ ARG A 70 -20.361 2.753 8.111 1.00 70.41 C ATOM 775 NH1 ARG A 70 -19.568 1.905 8.752 1.00 24.21 N ATOM 776 NH2 ARG A 70 -21.401 2.293 7.428 1.00 34.32 N ATOM 0 H ARG A 70 -15.332 7.735 8.072 1.00 23.24 H new ATOM 0 HA ARG A 70 -17.766 7.371 6.578 1.00 72.12 H new ATOM 0 HB2 ARG A 70 -16.871 5.820 8.356 1.00 3.23 H new ATOM 0 HB3 ARG A 70 -17.194 7.063 9.550 1.00 3.23 H new ATOM 0 HG2 ARG A 70 -19.419 6.626 9.595 1.00 42.20 H new ATOM 0 HG3 ARG A 70 -19.528 6.456 7.854 1.00 42.20 H new ATOM 0 HD2 ARG A 70 -18.061 4.219 8.514 1.00 62.45 H new ATOM 0 HD3 ARG A 70 -19.072 4.390 9.935 1.00 62.45 H new ATOM 0 HE ARG A 70 -20.747 4.681 7.649 1.00 4.14 H new ATOM 0 HH11 ARG A 70 -18.767 2.254 9.279 1.00 24.21 H new ATOM 0 HH12 ARG A 70 -19.759 0.904 8.718 1.00 24.21 H new ATOM 0 HH21 ARG A 70 -22.014 2.942 6.934 1.00 34.32 H new ATOM 0 HH22 ARG A 70 -21.588 1.291 7.397 1.00 34.32 H new ATOM 790 N ASP A 71 -17.470 9.835 8.730 1.00 53.33 N ATOM 791 CA ASP A 71 -18.083 11.076 9.190 1.00 60.01 C ATOM 792 C ASP A 71 -18.290 12.043 8.028 1.00 72.41 C ATOM 793 O ASP A 71 -19.265 12.795 8.000 1.00 71.35 O ATOM 794 CB ASP A 71 -17.215 11.730 10.266 1.00 14.22 C ATOM 795 CG ASP A 71 -17.600 13.174 10.522 1.00 62.44 C ATOM 796 OD1 ASP A 71 -18.549 13.405 11.300 1.00 72.31 O ATOM 797 OD2 ASP A 71 -16.955 14.073 9.945 1.00 31.13 O ATOM 0 H ASP A 71 -16.526 9.676 9.081 1.00 53.33 H new ATOM 0 HA ASP A 71 -19.057 10.835 9.617 1.00 60.01 H new ATOM 0 HB2 ASP A 71 -17.303 11.164 11.193 1.00 14.22 H new ATOM 0 HB3 ASP A 71 -16.169 11.684 9.962 1.00 14.22 H new ATOM 802 N ILE A 72 -17.366 12.020 7.074 1.00 1.12 N ATOM 803 CA ILE A 72 -17.448 12.894 5.910 1.00 75.31 C ATOM 804 C ILE A 72 -18.482 12.385 4.912 1.00 44.42 C ATOM 805 O ILE A 72 -19.067 13.162 4.158 1.00 12.52 O ATOM 806 CB ILE A 72 -16.085 13.018 5.203 1.00 24.03 C ATOM 807 CG1 ILE A 72 -15.593 11.642 4.752 1.00 55.23 C ATOM 808 CG2 ILE A 72 -15.068 13.675 6.124 1.00 63.04 C ATOM 809 CD1 ILE A 72 -14.348 11.697 3.895 1.00 0.34 C ATOM 0 H ILE A 72 -16.552 11.406 7.084 1.00 1.12 H new ATOM 0 HA ILE A 72 -17.751 13.876 6.273 1.00 75.31 H new ATOM 0 HB ILE A 72 -16.206 13.647 4.321 1.00 24.03 H new ATOM 0 HG12 ILE A 72 -15.392 11.031 5.632 1.00 55.23 H new ATOM 0 HG13 ILE A 72 -16.387 11.146 4.194 1.00 55.23 H new ATOM 0 HG21 ILE A 72 -14.110 13.755 5.610 1.00 63.04 H new ATOM 0 HG22 ILE A 72 -15.416 14.670 6.400 1.00 63.04 H new ATOM 0 HG23 ILE A 72 -14.948 13.071 7.023 1.00 63.04 H new ATOM 0 HD11 ILE A 72 -14.056 10.686 3.612 1.00 0.34 H new ATOM 0 HD12 ILE A 72 -14.550 12.281 2.997 1.00 0.34 H new ATOM 0 HD13 ILE A 72 -13.539 12.164 4.457 1.00 0.34 H new ATOM 821 N GLY A 73 -18.704 11.074 4.914 1.00 1.12 N ATOM 822 CA GLY A 73 -19.669 10.483 4.004 1.00 1.33 C ATOM 823 C GLY A 73 -19.230 9.124 3.496 1.00 11.10 C ATOM 824 O GLY A 73 -20.049 8.216 3.350 1.00 73.00 O ATOM 0 H GLY A 73 -18.233 10.411 5.529 1.00 1.12 H new ATOM 0 HA2 GLY A 73 -20.629 10.385 4.511 1.00 1.33 H new ATOM 0 HA3 GLY A 73 -19.822 11.152 3.157 1.00 1.33 H new ATOM 828 N ILE A 74 -17.937 8.985 3.225 1.00 51.04 N ATOM 829 CA ILE A 74 -17.392 7.727 2.729 1.00 31.22 C ATOM 830 C ILE A 74 -17.663 6.588 3.705 1.00 75.21 C ATOM 831 O ILE A 74 -16.938 6.411 4.685 1.00 30.33 O ATOM 832 CB ILE A 74 -15.876 7.828 2.483 1.00 44.54 C ATOM 833 CG1 ILE A 74 -15.566 8.998 1.547 1.00 61.11 C ATOM 834 CG2 ILE A 74 -15.344 6.525 1.906 1.00 22.03 C ATOM 835 CD1 ILE A 74 -14.086 9.273 1.393 1.00 70.13 C ATOM 0 H ILE A 74 -17.247 9.728 3.340 1.00 51.04 H new ATOM 0 HA ILE A 74 -17.892 7.518 1.783 1.00 31.22 H new ATOM 0 HB ILE A 74 -15.380 8.009 3.437 1.00 44.54 H new ATOM 0 HG12 ILE A 74 -15.993 8.791 0.566 1.00 61.11 H new ATOM 0 HG13 ILE A 74 -16.057 9.895 1.925 1.00 61.11 H new ATOM 0 HG21 ILE A 74 -14.271 6.613 1.738 1.00 22.03 H new ATOM 0 HG22 ILE A 74 -15.536 5.712 2.606 1.00 22.03 H new ATOM 0 HG23 ILE A 74 -15.843 6.315 0.960 1.00 22.03 H new ATOM 0 HD11 ILE A 74 -13.941 10.115 0.716 1.00 70.13 H new ATOM 0 HD12 ILE A 74 -13.657 9.512 2.366 1.00 70.13 H new ATOM 0 HD13 ILE A 74 -13.592 8.391 0.986 1.00 70.13 H new ATOM 847 N SER A 75 -18.711 5.817 3.432 1.00 25.45 N ATOM 848 CA SER A 75 -19.079 4.695 4.287 1.00 13.40 C ATOM 849 C SER A 75 -18.987 3.377 3.524 1.00 74.40 C ATOM 850 O SER A 75 -19.527 2.358 3.955 1.00 20.24 O ATOM 851 CB SER A 75 -20.496 4.884 4.831 1.00 21.25 C ATOM 852 OG SER A 75 -21.321 5.543 3.885 1.00 33.10 O ATOM 0 H SER A 75 -19.320 5.949 2.625 1.00 25.45 H new ATOM 0 HA SER A 75 -18.378 4.662 5.121 1.00 13.40 H new ATOM 0 HB2 SER A 75 -20.926 3.914 5.080 1.00 21.25 H new ATOM 0 HB3 SER A 75 -20.461 5.463 5.754 1.00 21.25 H new ATOM 0 HG SER A 75 -21.028 6.473 3.788 1.00 33.10 H new ATOM 858 N ASP A 76 -18.300 3.406 2.387 1.00 53.52 N ATOM 859 CA ASP A 76 -18.135 2.214 1.564 1.00 32.34 C ATOM 860 C ASP A 76 -16.795 1.541 1.842 1.00 34.05 C ATOM 861 O ASP A 76 -15.815 2.186 2.214 1.00 20.20 O ATOM 862 CB ASP A 76 -18.240 2.574 0.081 1.00 33.23 C ATOM 863 CG ASP A 76 -19.567 2.156 -0.523 1.00 62.33 C ATOM 864 OD1 ASP A 76 -20.600 2.283 0.166 1.00 10.22 O ATOM 865 OD2 ASP A 76 -19.571 1.703 -1.687 1.00 35.40 O ATOM 0 H ASP A 76 -17.849 4.242 2.015 1.00 53.52 H new ATOM 0 HA ASP A 76 -18.932 1.515 1.819 1.00 32.34 H new ATOM 0 HB2 ASP A 76 -18.112 3.650 -0.039 1.00 33.23 H new ATOM 0 HB3 ASP A 76 -17.428 2.094 -0.465 1.00 33.23 H new ATOM 870 N PRO A 77 -16.749 0.214 1.659 1.00 11.41 N ATOM 871 CA PRO A 77 -15.534 -0.576 1.886 1.00 74.34 C ATOM 872 C PRO A 77 -14.458 -0.296 0.841 1.00 3.05 C ATOM 873 O PRO A 77 -13.289 -0.108 1.178 1.00 54.31 O ATOM 874 CB PRO A 77 -16.025 -2.022 1.775 1.00 62.34 C ATOM 875 CG PRO A 77 -17.237 -1.945 0.911 1.00 3.44 C ATOM 876 CD PRO A 77 -17.879 -0.620 1.216 1.00 12.32 C ATOM 0 HA PRO A 77 -15.068 -0.343 2.843 1.00 74.34 H new ATOM 0 HB2 PRO A 77 -15.264 -2.666 1.333 1.00 62.34 H new ATOM 0 HB3 PRO A 77 -16.263 -2.436 2.755 1.00 62.34 H new ATOM 0 HG2 PRO A 77 -16.970 -2.016 -0.143 1.00 3.44 H new ATOM 0 HG3 PRO A 77 -17.920 -2.768 1.123 1.00 3.44 H new ATOM 0 HD2 PRO A 77 -18.369 -0.199 0.338 1.00 12.32 H new ATOM 0 HD3 PRO A 77 -18.639 -0.711 1.992 1.00 12.32 H new ATOM 884 N GLN A 78 -14.862 -0.271 -0.425 1.00 22.03 N ATOM 885 CA GLN A 78 -13.930 -0.015 -1.517 1.00 20.20 C ATOM 886 C GLN A 78 -13.484 1.445 -1.521 1.00 31.22 C ATOM 887 O GLN A 78 -12.544 1.815 -2.224 1.00 34.23 O ATOM 888 CB GLN A 78 -14.575 -0.367 -2.859 1.00 23.11 C ATOM 889 CG GLN A 78 -14.964 -1.831 -2.981 1.00 52.33 C ATOM 890 CD GLN A 78 -15.063 -2.290 -4.423 1.00 11.41 C ATOM 891 OE1 GLN A 78 -15.787 -1.701 -5.225 1.00 41.05 O ATOM 892 NE2 GLN A 78 -14.334 -3.348 -4.759 1.00 41.45 N ATOM 0 H GLN A 78 -15.826 -0.425 -0.720 1.00 22.03 H new ATOM 0 HA GLN A 78 -13.052 -0.644 -1.367 1.00 20.20 H new ATOM 0 HB2 GLN A 78 -15.463 0.249 -2.999 1.00 23.11 H new ATOM 0 HB3 GLN A 78 -13.883 -0.115 -3.663 1.00 23.11 H new ATOM 0 HG2 GLN A 78 -14.229 -2.443 -2.458 1.00 52.33 H new ATOM 0 HG3 GLN A 78 -15.922 -1.991 -2.486 1.00 52.33 H new ATOM 0 HE21 GLN A 78 -13.747 -3.806 -4.061 1.00 41.45 H new ATOM 0 HE22 GLN A 78 -14.361 -3.703 -5.715 1.00 41.45 H new ATOM 901 N HIS A 79 -14.166 2.268 -0.732 1.00 40.31 N ATOM 902 CA HIS A 79 -13.840 3.687 -0.645 1.00 53.12 C ATOM 903 C HIS A 79 -12.959 3.969 0.569 1.00 14.42 C ATOM 904 O HIS A 79 -11.906 4.596 0.451 1.00 71.44 O ATOM 905 CB HIS A 79 -15.118 4.523 -0.566 1.00 4.55 C ATOM 906 CG HIS A 79 -15.996 4.390 -1.771 1.00 33.05 C ATOM 907 ND1 HIS A 79 -17.210 5.031 -1.893 1.00 23.33 N ATOM 908 CD2 HIS A 79 -15.827 3.688 -2.916 1.00 44.31 C ATOM 909 CE1 HIS A 79 -17.753 4.727 -3.058 1.00 34.04 C ATOM 910 NE2 HIS A 79 -16.933 3.913 -3.699 1.00 70.41 N ATOM 0 H HIS A 79 -14.947 1.977 -0.144 1.00 40.31 H new ATOM 0 HA HIS A 79 -13.289 3.963 -1.544 1.00 53.12 H new ATOM 0 HB2 HIS A 79 -15.682 4.227 0.319 1.00 4.55 H new ATOM 0 HB3 HIS A 79 -14.849 5.571 -0.437 1.00 4.55 H new ATOM 0 HD2 HIS A 79 -14.980 3.067 -3.167 1.00 44.31 H new ATOM 0 HE1 HIS A 79 -18.705 5.083 -3.424 1.00 34.04 H new ATOM 0 HE2 HIS A 79 -17.095 3.516 -4.625 1.00 70.41 H new ATOM 918 N ARG A 80 -13.397 3.501 1.733 1.00 4.22 N ATOM 919 CA ARG A 80 -12.648 3.704 2.968 1.00 30.13 C ATOM 920 C ARG A 80 -11.266 3.066 2.876 1.00 13.34 C ATOM 921 O ARG A 80 -10.332 3.481 3.564 1.00 23.11 O ATOM 922 CB ARG A 80 -13.414 3.119 4.155 1.00 5.54 C ATOM 923 CG ARG A 80 -13.833 4.159 5.182 1.00 32.10 C ATOM 924 CD ARG A 80 -14.504 3.516 6.385 1.00 61.34 C ATOM 925 NE ARG A 80 -13.803 2.312 6.824 1.00 63.42 N ATOM 926 CZ ARG A 80 -14.380 1.340 7.522 1.00 71.04 C ATOM 927 NH1 ARG A 80 -15.659 1.428 7.857 1.00 64.32 N ATOM 928 NH2 ARG A 80 -13.675 0.276 7.885 1.00 51.11 N ATOM 0 H ARG A 80 -14.266 2.979 1.847 1.00 4.22 H new ATOM 0 HA ARG A 80 -12.525 4.777 3.117 1.00 30.13 H new ATOM 0 HB2 ARG A 80 -14.302 2.606 3.786 1.00 5.54 H new ATOM 0 HB3 ARG A 80 -12.793 2.368 4.643 1.00 5.54 H new ATOM 0 HG2 ARG A 80 -12.959 4.721 5.509 1.00 32.10 H new ATOM 0 HG3 ARG A 80 -14.516 4.872 4.721 1.00 32.10 H new ATOM 0 HD2 ARG A 80 -14.542 4.233 7.205 1.00 61.34 H new ATOM 0 HD3 ARG A 80 -15.534 3.264 6.134 1.00 61.34 H new ATOM 0 HE ARG A 80 -12.817 2.212 6.582 1.00 63.42 H new ATOM 0 HH11 ARG A 80 -16.204 2.244 7.579 1.00 64.32 H new ATOM 0 HH12 ARG A 80 -16.098 0.680 8.393 1.00 64.32 H new ATOM 0 HH21 ARG A 80 -12.690 0.205 7.628 1.00 51.11 H new ATOM 0 HH22 ARG A 80 -14.118 -0.470 8.421 1.00 51.11 H new ATOM 942 N ARG A 81 -11.142 2.053 2.025 1.00 52.33 N ATOM 943 CA ARG A 81 -9.874 1.356 1.845 1.00 13.14 C ATOM 944 C ARG A 81 -8.986 2.090 0.844 1.00 31.35 C ATOM 945 O ARG A 81 -7.808 2.333 1.103 1.00 21.33 O ATOM 946 CB ARG A 81 -10.118 -0.078 1.370 1.00 64.45 C ATOM 947 CG ARG A 81 -9.007 -1.042 1.748 1.00 51.20 C ATOM 948 CD ARG A 81 -9.334 -1.794 3.029 1.00 20.30 C ATOM 949 NE ARG A 81 -8.870 -3.179 2.985 1.00 44.34 N ATOM 950 CZ ARG A 81 -7.594 -3.531 3.099 1.00 62.31 C ATOM 951 NH1 ARG A 81 -6.661 -2.605 3.264 1.00 63.52 N ATOM 952 NH2 ARG A 81 -7.252 -4.811 3.049 1.00 72.44 N ATOM 0 H ARG A 81 -11.905 1.696 1.449 1.00 52.33 H new ATOM 0 HA ARG A 81 -9.363 1.331 2.808 1.00 13.14 H new ATOM 0 HB2 ARG A 81 -11.057 -0.436 1.791 1.00 64.45 H new ATOM 0 HB3 ARG A 81 -10.234 -0.078 0.286 1.00 64.45 H new ATOM 0 HG2 ARG A 81 -8.850 -1.753 0.937 1.00 51.20 H new ATOM 0 HG3 ARG A 81 -8.074 -0.492 1.875 1.00 51.20 H new ATOM 0 HD2 ARG A 81 -8.874 -1.284 3.876 1.00 20.30 H new ATOM 0 HD3 ARG A 81 -10.411 -1.778 3.194 1.00 20.30 H new ATOM 0 HE ARG A 81 -9.564 -3.916 2.860 1.00 44.34 H new ATOM 0 HH11 ARG A 81 -6.922 -1.620 3.304 1.00 63.52 H new ATOM 0 HH12 ARG A 81 -5.682 -2.877 3.351 1.00 63.52 H new ATOM 0 HH21 ARG A 81 -7.969 -5.526 2.923 1.00 72.44 H new ATOM 0 HH22 ARG A 81 -6.272 -5.081 3.137 1.00 72.44 H new ATOM 966 N LYS A 82 -9.561 2.441 -0.302 1.00 13.53 N ATOM 967 CA LYS A 82 -8.824 3.149 -1.342 1.00 64.41 C ATOM 968 C LYS A 82 -8.291 4.480 -0.822 1.00 20.04 C ATOM 969 O LYS A 82 -7.162 4.868 -1.124 1.00 33.00 O ATOM 970 CB LYS A 82 -9.721 3.388 -2.559 1.00 4.21 C ATOM 971 CG LYS A 82 -8.962 3.448 -3.872 1.00 41.51 C ATOM 972 CD LYS A 82 -9.834 3.018 -5.041 1.00 45.43 C ATOM 973 CE LYS A 82 -9.664 1.537 -5.346 1.00 33.41 C ATOM 974 NZ LYS A 82 -8.933 1.315 -6.625 1.00 53.50 N ATOM 0 H LYS A 82 -10.535 2.247 -0.534 1.00 13.53 H new ATOM 0 HA LYS A 82 -7.977 2.529 -1.638 1.00 64.41 H new ATOM 0 HB2 LYS A 82 -10.463 2.592 -2.614 1.00 4.21 H new ATOM 0 HB3 LYS A 82 -10.265 4.322 -2.421 1.00 4.21 H new ATOM 0 HG2 LYS A 82 -8.602 4.463 -4.039 1.00 41.51 H new ATOM 0 HG3 LYS A 82 -8.084 2.804 -3.816 1.00 41.51 H new ATOM 0 HD2 LYS A 82 -10.879 3.226 -4.813 1.00 45.43 H new ATOM 0 HD3 LYS A 82 -9.577 3.604 -5.923 1.00 45.43 H new ATOM 0 HE2 LYS A 82 -9.123 1.058 -4.530 1.00 33.41 H new ATOM 0 HE3 LYS A 82 -10.644 1.062 -5.400 1.00 33.41 H new ATOM 0 HZ1 LYS A 82 -8.837 0.294 -6.797 1.00 53.50 H new ATOM 0 HZ2 LYS A 82 -9.462 1.750 -7.407 1.00 53.50 H new ATOM 0 HZ3 LYS A 82 -7.988 1.746 -6.564 1.00 53.50 H new ATOM 988 N LEU A 83 -9.107 5.174 -0.038 1.00 25.51 N ATOM 989 CA LEU A 83 -8.717 6.461 0.526 1.00 70.13 C ATOM 990 C LEU A 83 -7.620 6.287 1.571 1.00 75.12 C ATOM 991 O LEU A 83 -6.728 7.127 1.696 1.00 34.51 O ATOM 992 CB LEU A 83 -9.928 7.155 1.151 1.00 44.33 C ATOM 993 CG LEU A 83 -10.163 8.606 0.729 1.00 35.54 C ATOM 994 CD1 LEU A 83 -9.033 9.496 1.225 1.00 35.52 C ATOM 995 CD2 LEU A 83 -10.297 8.706 -0.783 1.00 61.21 C ATOM 0 H LEU A 83 -10.044 4.867 0.222 1.00 25.51 H new ATOM 0 HA LEU A 83 -8.329 7.081 -0.282 1.00 70.13 H new ATOM 0 HB2 LEU A 83 -10.819 6.577 0.905 1.00 44.33 H new ATOM 0 HB3 LEU A 83 -9.818 7.126 2.235 1.00 44.33 H new ATOM 0 HG LEU A 83 -11.094 8.949 1.180 1.00 35.54 H new ATOM 0 HD11 LEU A 83 -9.217 10.525 0.915 1.00 35.52 H new ATOM 0 HD12 LEU A 83 -8.983 9.448 2.313 1.00 35.52 H new ATOM 0 HD13 LEU A 83 -8.088 9.154 0.803 1.00 35.52 H new ATOM 0 HD21 LEU A 83 -10.464 9.745 -1.066 1.00 61.21 H new ATOM 0 HD22 LEU A 83 -9.383 8.344 -1.254 1.00 61.21 H new ATOM 0 HD23 LEU A 83 -11.140 8.100 -1.114 1.00 61.21 H new ATOM 1007 N LEU A 84 -7.691 5.191 2.318 1.00 52.43 N ATOM 1008 CA LEU A 84 -6.702 4.905 3.352 1.00 3.44 C ATOM 1009 C LEU A 84 -5.378 4.471 2.733 1.00 72.44 C ATOM 1010 O LEU A 84 -4.312 4.691 3.309 1.00 40.35 O ATOM 1011 CB LEU A 84 -7.220 3.816 4.294 1.00 62.31 C ATOM 1012 CG LEU A 84 -7.656 4.281 5.683 1.00 2.22 C ATOM 1013 CD1 LEU A 84 -8.502 5.541 5.583 1.00 61.53 C ATOM 1014 CD2 LEU A 84 -8.423 3.178 6.399 1.00 42.04 C ATOM 0 H LEU A 84 -8.422 4.486 2.227 1.00 52.43 H new ATOM 0 HA LEU A 84 -6.533 5.819 3.922 1.00 3.44 H new ATOM 0 HB2 LEU A 84 -8.066 3.323 3.816 1.00 62.31 H new ATOM 0 HB3 LEU A 84 -6.439 3.065 4.413 1.00 62.31 H new ATOM 0 HG LEU A 84 -6.763 4.512 6.264 1.00 2.22 H new ATOM 0 HD11 LEU A 84 -8.803 5.857 6.582 1.00 61.53 H new ATOM 0 HD12 LEU A 84 -7.920 6.333 5.111 1.00 61.53 H new ATOM 0 HD13 LEU A 84 -9.389 5.337 4.984 1.00 61.53 H new ATOM 0 HD21 LEU A 84 -8.725 3.527 7.386 1.00 42.04 H new ATOM 0 HD22 LEU A 84 -9.308 2.916 5.820 1.00 42.04 H new ATOM 0 HD23 LEU A 84 -7.785 2.300 6.504 1.00 42.04 H new ATOM 1026 N GLN A 85 -5.453 3.854 1.559 1.00 74.24 N ATOM 1027 CA GLN A 85 -4.259 3.390 0.862 1.00 44.01 C ATOM 1028 C GLN A 85 -3.585 4.537 0.115 1.00 32.52 C ATOM 1029 O GLN A 85 -2.358 4.607 0.043 1.00 55.32 O ATOM 1030 CB GLN A 85 -4.616 2.271 -0.117 1.00 61.43 C ATOM 1031 CG GLN A 85 -3.512 1.241 -0.292 1.00 71.24 C ATOM 1032 CD GLN A 85 -4.010 -0.182 -0.133 1.00 43.33 C ATOM 1033 OE1 GLN A 85 -3.608 -0.893 0.789 1.00 34.44 O ATOM 1034 NE2 GLN A 85 -4.890 -0.606 -1.033 1.00 23.34 N ATOM 0 H GLN A 85 -6.328 3.664 1.070 1.00 74.24 H new ATOM 0 HA GLN A 85 -3.562 3.004 1.606 1.00 44.01 H new ATOM 0 HB2 GLN A 85 -5.518 1.769 0.232 1.00 61.43 H new ATOM 0 HB3 GLN A 85 -4.850 2.709 -1.087 1.00 61.43 H new ATOM 0 HG2 GLN A 85 -3.065 1.357 -1.279 1.00 71.24 H new ATOM 0 HG3 GLN A 85 -2.725 1.430 0.438 1.00 71.24 H new ATOM 0 HE21 GLN A 85 -5.196 0.017 -1.780 1.00 23.34 H new ATOM 0 HE22 GLN A 85 -5.260 -1.555 -0.977 1.00 23.34 H new ATOM 1043 N ALA A 86 -4.394 5.434 -0.438 1.00 13.42 N ATOM 1044 CA ALA A 86 -3.875 6.578 -1.176 1.00 23.11 C ATOM 1045 C ALA A 86 -3.391 7.670 -0.229 1.00 41.35 C ATOM 1046 O ALA A 86 -2.618 8.545 -0.618 1.00 54.52 O ATOM 1047 CB ALA A 86 -4.939 7.127 -2.116 1.00 11.45 C ATOM 0 H ALA A 86 -5.412 5.390 -0.389 1.00 13.42 H new ATOM 0 HA ALA A 86 -3.023 6.241 -1.766 1.00 23.11 H new ATOM 0 HB1 ALA A 86 -4.537 7.981 -2.661 1.00 11.45 H new ATOM 0 HB2 ALA A 86 -5.235 6.352 -2.823 1.00 11.45 H new ATOM 0 HB3 ALA A 86 -5.808 7.441 -1.538 1.00 11.45 H new ATOM 1053 N ALA A 87 -3.849 7.612 1.017 1.00 50.32 N ATOM 1054 CA ALA A 87 -3.461 8.595 2.020 1.00 1.44 C ATOM 1055 C ALA A 87 -2.163 8.192 2.711 1.00 72.32 C ATOM 1056 O ALA A 87 -1.292 9.027 2.954 1.00 20.43 O ATOM 1057 CB ALA A 87 -4.573 8.772 3.045 1.00 23.42 C ATOM 0 H ALA A 87 -4.489 6.894 1.356 1.00 50.32 H new ATOM 0 HA ALA A 87 -3.293 9.546 1.514 1.00 1.44 H new ATOM 0 HB1 ALA A 87 -4.269 9.509 3.788 1.00 23.42 H new ATOM 0 HB2 ALA A 87 -5.479 9.114 2.544 1.00 23.42 H new ATOM 0 HB3 ALA A 87 -4.769 7.820 3.538 1.00 23.42 H new ATOM 1063 N ARG A 88 -2.039 6.907 3.025 1.00 40.04 N ATOM 1064 CA ARG A 88 -0.848 6.393 3.690 1.00 15.24 C ATOM 1065 C ARG A 88 0.312 6.271 2.707 1.00 1.23 C ATOM 1066 O ARG A 88 1.476 6.230 3.106 1.00 31.43 O ATOM 1067 CB ARG A 88 -1.138 5.032 4.324 1.00 34.33 C ATOM 1068 CG ARG A 88 -1.174 5.063 5.843 1.00 20.20 C ATOM 1069 CD ARG A 88 -2.555 4.717 6.375 1.00 33.11 C ATOM 1070 NE ARG A 88 -2.488 3.933 7.606 1.00 14.11 N ATOM 1071 CZ ARG A 88 -2.228 2.631 7.634 1.00 23.21 C ATOM 1072 NH1 ARG A 88 -2.011 1.971 6.506 1.00 42.15 N ATOM 1073 NH2 ARG A 88 -2.183 1.988 8.794 1.00 35.20 N ATOM 0 H ARG A 88 -2.750 6.202 2.829 1.00 40.04 H new ATOM 0 HA ARG A 88 -0.567 7.098 4.473 1.00 15.24 H new ATOM 0 HB2 ARG A 88 -2.095 4.665 3.954 1.00 34.33 H new ATOM 0 HB3 ARG A 88 -0.377 4.321 4.001 1.00 34.33 H new ATOM 0 HG2 ARG A 88 -0.443 4.358 6.240 1.00 20.20 H new ATOM 0 HG3 ARG A 88 -0.885 6.053 6.195 1.00 20.20 H new ATOM 0 HD2 ARG A 88 -3.112 5.635 6.560 1.00 33.11 H new ATOM 0 HD3 ARG A 88 -3.105 4.157 5.618 1.00 33.11 H new ATOM 0 HE ARG A 88 -2.650 4.412 8.492 1.00 14.11 H new ATOM 0 HH11 ARG A 88 -2.043 2.463 5.613 1.00 42.15 H new ATOM 0 HH12 ARG A 88 -1.812 0.971 6.531 1.00 42.15 H new ATOM 0 HH21 ARG A 88 -2.348 2.494 9.664 1.00 35.20 H new ATOM 0 HH22 ARG A 88 -1.983 0.988 8.815 1.00 35.20 H new ATOM 1087 N SER A 89 -0.013 6.215 1.419 1.00 60.43 N ATOM 1088 CA SER A 89 1.002 6.093 0.378 1.00 31.34 C ATOM 1089 C SER A 89 1.745 7.412 0.188 1.00 64.31 C ATOM 1090 O SER A 89 2.737 7.479 -0.539 1.00 22.54 O ATOM 1091 CB SER A 89 0.361 5.662 -0.942 1.00 41.01 C ATOM 1092 OG SER A 89 -0.534 6.650 -1.421 1.00 40.14 O ATOM 0 H SER A 89 -0.971 6.252 1.071 1.00 60.43 H new ATOM 0 HA SER A 89 1.718 5.333 0.691 1.00 31.34 H new ATOM 0 HB2 SER A 89 1.138 5.480 -1.685 1.00 41.01 H new ATOM 0 HB3 SER A 89 -0.172 4.722 -0.801 1.00 41.01 H new ATOM 0 HG SER A 89 -0.807 6.429 -2.336 1.00 40.14 H new