USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 461 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 78 GLN : amide:sc= -1.06 K(o=-2.4,f=-3.2) USER MOD Set 1.2: A 79 HIS :FLIP no HD1:sc= -1.3 F(o=-3,f=-2.4) USER MOD Single : A 31 SER OG : rot 180:sc= 0.0159 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.186 K(o=-0.19,f=-1) USER MOD Single : A 43 GLN : amide:sc= -2.78 K(o=-2.8,f=-3.9!) USER MOD Single : A 44 TYR OH : rot -84:sc= 0.194 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= -5.05! C(o=-5!,f=-4.7!) USER MOD Single : A 57 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 61 SER OG : rot -140:sc= 1.36 USER MOD Single : A 62 ASN : amide:sc= -1.21 K(o=-1.2,f=-2) USER MOD Single : A 64 MET CE :methyl 170:sc= -4.28! (180deg=-5.02!) USER MOD Single : A 67 GLN : amide:sc= -0.0266 X(o=-0.027,f=-0.22) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 GLN : amide:sc= -0.0331 X(o=-0.033,f=-0.27) USER MOD Single : A 89 SER OG : rot 93:sc= 0.328 USER MOD ----------------------------------------------------------------- ATOM 163 N SER A 31 -3.966 17.683 -6.329 1.00 15.30 N ATOM 164 CA SER A 31 -5.004 18.238 -5.468 1.00 20.14 C ATOM 165 C SER A 31 -6.034 17.172 -5.103 1.00 72.11 C ATOM 166 O SER A 31 -5.939 16.025 -5.540 1.00 2.02 O ATOM 167 CB SER A 31 -5.695 19.415 -6.158 1.00 15.13 C ATOM 168 OG SER A 31 -6.452 20.176 -5.233 1.00 35.43 O ATOM 0 HA SER A 31 -4.530 18.591 -4.552 1.00 20.14 H new ATOM 0 HB2 SER A 31 -4.948 20.052 -6.632 1.00 15.13 H new ATOM 0 HB3 SER A 31 -6.347 19.045 -6.949 1.00 15.13 H new ATOM 0 HG SER A 31 -6.882 20.923 -5.699 1.00 35.43 H new ATOM 174 N VAL A 32 -7.017 17.560 -4.297 1.00 21.10 N ATOM 175 CA VAL A 32 -8.066 16.641 -3.873 1.00 5.34 C ATOM 176 C VAL A 32 -8.793 16.045 -5.073 1.00 4.34 C ATOM 177 O VAL A 32 -8.895 14.827 -5.208 1.00 0.24 O ATOM 178 CB VAL A 32 -9.091 17.340 -2.959 1.00 43.33 C ATOM 179 CG1 VAL A 32 -10.197 16.376 -2.561 1.00 72.24 C ATOM 180 CG2 VAL A 32 -8.403 17.914 -1.730 1.00 3.55 C ATOM 0 H VAL A 32 -7.109 18.505 -3.924 1.00 21.10 H new ATOM 0 HA VAL A 32 -7.579 15.842 -3.314 1.00 5.34 H new ATOM 0 HB VAL A 32 -9.543 18.164 -3.512 1.00 43.33 H new ATOM 0 HG11 VAL A 32 -10.911 16.888 -1.916 1.00 72.24 H new ATOM 0 HG12 VAL A 32 -10.707 16.019 -3.455 1.00 72.24 H new ATOM 0 HG13 VAL A 32 -9.767 15.529 -2.026 1.00 72.24 H new ATOM 0 HG21 VAL A 32 -9.141 18.404 -1.095 1.00 3.55 H new ATOM 0 HG22 VAL A 32 -7.922 17.110 -1.173 1.00 3.55 H new ATOM 0 HG23 VAL A 32 -7.651 18.640 -2.040 1.00 3.55 H new ATOM 190 N GLY A 33 -9.299 16.915 -5.942 1.00 71.41 N ATOM 191 CA GLY A 33 -10.012 16.457 -7.121 1.00 1.03 C ATOM 192 C GLY A 33 -9.206 15.465 -7.937 1.00 4.54 C ATOM 193 O GLY A 33 -9.602 14.311 -8.090 1.00 23.33 O ATOM 0 H GLY A 33 -9.228 17.928 -5.851 1.00 71.41 H new ATOM 0 HA2 GLY A 33 -10.951 15.995 -6.817 1.00 1.03 H new ATOM 0 HA3 GLY A 33 -10.266 17.314 -7.744 1.00 1.03 H new ATOM 197 N GLU A 34 -8.071 15.918 -8.462 1.00 14.20 N ATOM 198 CA GLU A 34 -7.209 15.061 -9.269 1.00 2.12 C ATOM 199 C GLU A 34 -6.882 13.768 -8.530 1.00 53.45 C ATOM 200 O GLU A 34 -7.033 12.674 -9.074 1.00 72.43 O ATOM 201 CB GLU A 34 -5.917 15.796 -9.629 1.00 30.02 C ATOM 202 CG GLU A 34 -4.874 14.908 -10.286 1.00 30.44 C ATOM 203 CD GLU A 34 -5.339 14.344 -11.613 1.00 41.34 C ATOM 204 OE1 GLU A 34 -5.662 15.145 -12.517 1.00 13.54 O ATOM 205 OE2 GLU A 34 -5.382 13.104 -11.750 1.00 3.31 O ATOM 0 H GLU A 34 -7.728 16.871 -8.343 1.00 14.20 H new ATOM 0 HA GLU A 34 -7.744 14.810 -10.185 1.00 2.12 H new ATOM 0 HB2 GLU A 34 -6.154 16.622 -10.300 1.00 30.02 H new ATOM 0 HB3 GLU A 34 -5.493 16.232 -8.724 1.00 30.02 H new ATOM 0 HG2 GLU A 34 -3.960 15.481 -10.440 1.00 30.44 H new ATOM 0 HG3 GLU A 34 -4.626 14.087 -9.614 1.00 30.44 H new ATOM 212 N TRP A 35 -6.432 13.901 -7.287 1.00 34.44 N ATOM 213 CA TRP A 35 -6.083 12.742 -6.473 1.00 74.51 C ATOM 214 C TRP A 35 -7.215 11.722 -6.464 1.00 42.13 C ATOM 215 O TRP A 35 -7.014 10.554 -6.800 1.00 42.12 O ATOM 216 CB TRP A 35 -5.760 13.177 -5.042 1.00 72.25 C ATOM 217 CG TRP A 35 -5.566 12.028 -4.101 1.00 42.51 C ATOM 218 CD1 TRP A 35 -4.952 10.839 -4.376 1.00 34.01 C ATOM 219 CD2 TRP A 35 -5.987 11.957 -2.735 1.00 43.01 C ATOM 220 NE1 TRP A 35 -4.968 10.033 -3.263 1.00 22.00 N ATOM 221 CE2 TRP A 35 -5.596 10.697 -2.242 1.00 40.11 C ATOM 222 CE3 TRP A 35 -6.654 12.837 -1.879 1.00 34.34 C ATOM 223 CZ2 TRP A 35 -5.852 10.297 -0.933 1.00 54.43 C ATOM 224 CZ3 TRP A 35 -6.909 12.439 -0.580 1.00 62.41 C ATOM 225 CH2 TRP A 35 -6.508 11.179 -0.117 1.00 53.30 C ATOM 0 H TRP A 35 -6.300 14.799 -6.821 1.00 34.44 H new ATOM 0 HA TRP A 35 -5.201 12.274 -6.911 1.00 74.51 H new ATOM 0 HB2 TRP A 35 -4.856 13.787 -5.051 1.00 72.25 H new ATOM 0 HB3 TRP A 35 -6.567 13.809 -4.671 1.00 72.25 H new ATOM 0 HD1 TRP A 35 -4.518 10.572 -5.328 1.00 34.01 H new ATOM 0 HE1 TRP A 35 -4.576 9.093 -3.206 1.00 22.00 H new ATOM 0 HE3 TRP A 35 -6.965 13.811 -2.226 1.00 34.34 H new ATOM 0 HZ2 TRP A 35 -5.544 9.326 -0.574 1.00 54.43 H new ATOM 0 HZ3 TRP A 35 -7.426 13.111 0.089 1.00 62.41 H new ATOM 0 HH2 TRP A 35 -6.721 10.898 0.904 1.00 53.30 H new ATOM 236 N LEU A 36 -8.405 12.169 -6.078 1.00 32.21 N ATOM 237 CA LEU A 36 -9.571 11.293 -6.026 1.00 63.31 C ATOM 238 C LEU A 36 -9.949 10.806 -7.420 1.00 40.04 C ATOM 239 O LEU A 36 -10.484 9.709 -7.581 1.00 0.32 O ATOM 240 CB LEU A 36 -10.755 12.024 -5.390 1.00 64.11 C ATOM 241 CG LEU A 36 -10.545 12.527 -3.961 1.00 54.14 C ATOM 242 CD1 LEU A 36 -11.501 13.669 -3.651 1.00 32.45 C ATOM 243 CD2 LEU A 36 -10.726 11.392 -2.964 1.00 61.13 C ATOM 0 H LEU A 36 -8.588 13.132 -5.797 1.00 32.21 H new ATOM 0 HA LEU A 36 -9.316 10.427 -5.416 1.00 63.31 H new ATOM 0 HB2 LEU A 36 -11.011 12.876 -6.020 1.00 64.11 H new ATOM 0 HB3 LEU A 36 -11.615 11.354 -5.395 1.00 64.11 H new ATOM 0 HG LEU A 36 -9.525 12.901 -3.874 1.00 54.14 H new ATOM 0 HD11 LEU A 36 -11.337 14.014 -2.630 1.00 32.45 H new ATOM 0 HD12 LEU A 36 -11.323 14.491 -4.345 1.00 32.45 H new ATOM 0 HD13 LEU A 36 -12.529 13.322 -3.756 1.00 32.45 H new ATOM 0 HD21 LEU A 36 -10.573 11.768 -1.953 1.00 61.13 H new ATOM 0 HD22 LEU A 36 -11.734 10.988 -3.052 1.00 61.13 H new ATOM 0 HD23 LEU A 36 -10.000 10.606 -3.172 1.00 61.13 H new ATOM 255 N GLU A 37 -9.664 11.627 -8.426 1.00 14.23 N ATOM 256 CA GLU A 37 -9.974 11.277 -9.808 1.00 44.15 C ATOM 257 C GLU A 37 -9.163 10.066 -10.257 1.00 3.12 C ATOM 258 O GLU A 37 -9.615 9.276 -11.087 1.00 3.23 O ATOM 259 CB GLU A 37 -9.693 12.464 -10.732 1.00 0.32 C ATOM 260 CG GLU A 37 -10.923 12.970 -11.464 1.00 25.55 C ATOM 261 CD GLU A 37 -10.713 14.338 -12.083 1.00 54.15 C ATOM 262 OE1 GLU A 37 -10.084 15.196 -11.429 1.00 72.55 O ATOM 263 OE2 GLU A 37 -11.174 14.550 -13.224 1.00 22.41 O ATOM 0 H GLU A 37 -9.220 12.538 -8.311 1.00 14.23 H new ATOM 0 HA GLU A 37 -11.033 11.024 -9.864 1.00 44.15 H new ATOM 0 HB2 GLU A 37 -9.270 13.279 -10.144 1.00 0.32 H new ATOM 0 HB3 GLU A 37 -8.939 12.173 -11.464 1.00 0.32 H new ATOM 0 HG2 GLU A 37 -11.194 12.260 -12.245 1.00 25.55 H new ATOM 0 HG3 GLU A 37 -11.762 13.015 -10.769 1.00 25.55 H new ATOM 270 N SER A 38 -7.963 9.924 -9.703 1.00 41.52 N ATOM 271 CA SER A 38 -7.087 8.812 -10.049 1.00 43.50 C ATOM 272 C SER A 38 -7.643 7.496 -9.514 1.00 44.21 C ATOM 273 O SER A 38 -7.370 6.426 -10.059 1.00 32.52 O ATOM 274 CB SER A 38 -5.682 9.049 -9.493 1.00 63.23 C ATOM 275 OG SER A 38 -4.715 9.035 -10.528 1.00 32.02 O ATOM 0 H SER A 38 -7.575 10.566 -9.012 1.00 41.52 H new ATOM 0 HA SER A 38 -7.033 8.749 -11.136 1.00 43.50 H new ATOM 0 HB2 SER A 38 -5.650 10.007 -8.974 1.00 63.23 H new ATOM 0 HB3 SER A 38 -5.444 8.280 -8.758 1.00 63.23 H new ATOM 0 HG SER A 38 -3.826 9.190 -10.147 1.00 32.02 H new ATOM 281 N ILE A 39 -8.423 7.583 -8.441 1.00 24.35 N ATOM 282 CA ILE A 39 -9.019 6.400 -7.832 1.00 60.42 C ATOM 283 C ILE A 39 -10.492 6.274 -8.202 1.00 1.15 C ATOM 284 O ILE A 39 -11.132 5.264 -7.914 1.00 3.33 O ATOM 285 CB ILE A 39 -8.887 6.431 -6.298 1.00 4.50 C ATOM 286 CG1 ILE A 39 -9.738 7.562 -5.714 1.00 20.12 C ATOM 287 CG2 ILE A 39 -7.430 6.594 -5.894 1.00 42.04 C ATOM 288 CD1 ILE A 39 -9.756 7.585 -4.202 1.00 5.35 C ATOM 0 H ILE A 39 -8.657 8.460 -7.976 1.00 24.35 H new ATOM 0 HA ILE A 39 -8.476 5.538 -8.218 1.00 60.42 H new ATOM 0 HB ILE A 39 -9.250 5.484 -5.898 1.00 4.50 H new ATOM 0 HG12 ILE A 39 -9.359 8.517 -6.079 1.00 20.12 H new ATOM 0 HG13 ILE A 39 -10.760 7.463 -6.080 1.00 20.12 H new ATOM 0 HG21 ILE A 39 -7.354 6.614 -4.807 1.00 42.04 H new ATOM 0 HG22 ILE A 39 -6.849 5.758 -6.283 1.00 42.04 H new ATOM 0 HG23 ILE A 39 -7.041 7.527 -6.302 1.00 42.04 H new ATOM 0 HD11 ILE A 39 -10.378 8.412 -3.858 1.00 5.35 H new ATOM 0 HD12 ILE A 39 -10.163 6.645 -3.829 1.00 5.35 H new ATOM 0 HD13 ILE A 39 -8.740 7.715 -3.828 1.00 5.35 H new ATOM 300 N GLY A 40 -11.026 7.307 -8.847 1.00 71.22 N ATOM 301 CA GLY A 40 -12.420 7.291 -9.249 1.00 52.30 C ATOM 302 C GLY A 40 -13.354 7.673 -8.117 1.00 71.13 C ATOM 303 O GLY A 40 -14.542 7.346 -8.146 1.00 33.14 O ATOM 0 H GLY A 40 -10.518 8.155 -9.098 1.00 71.22 H new ATOM 0 HA2 GLY A 40 -12.563 7.980 -10.082 1.00 52.30 H new ATOM 0 HA3 GLY A 40 -12.680 6.296 -9.610 1.00 52.30 H new ATOM 307 N LEU A 41 -12.818 8.365 -7.119 1.00 43.40 N ATOM 308 CA LEU A 41 -13.612 8.791 -5.970 1.00 52.32 C ATOM 309 C LEU A 41 -13.832 10.300 -5.989 1.00 52.54 C ATOM 310 O LEU A 41 -14.362 10.870 -5.038 1.00 74.32 O ATOM 311 CB LEU A 41 -12.922 8.380 -4.668 1.00 71.33 C ATOM 312 CG LEU A 41 -13.842 8.104 -3.479 1.00 41.42 C ATOM 313 CD1 LEU A 41 -14.072 6.610 -3.318 1.00 31.25 C ATOM 314 CD2 LEU A 41 -13.259 8.696 -2.204 1.00 14.14 C ATOM 0 H LEU A 41 -11.838 8.644 -7.081 1.00 43.40 H new ATOM 0 HA LEU A 41 -14.584 8.301 -6.029 1.00 52.32 H new ATOM 0 HB2 LEU A 41 -12.331 7.484 -4.860 1.00 71.33 H new ATOM 0 HB3 LEU A 41 -12.224 9.168 -4.386 1.00 71.33 H new ATOM 0 HG LEU A 41 -14.803 8.581 -3.670 1.00 41.42 H new ATOM 0 HD11 LEU A 41 -14.729 6.433 -2.467 1.00 31.25 H new ATOM 0 HD12 LEU A 41 -14.534 6.214 -4.222 1.00 31.25 H new ATOM 0 HD13 LEU A 41 -13.118 6.111 -3.150 1.00 31.25 H new ATOM 0 HD21 LEU A 41 -13.928 8.490 -1.368 1.00 14.14 H new ATOM 0 HD22 LEU A 41 -12.284 8.249 -2.008 1.00 14.14 H new ATOM 0 HD23 LEU A 41 -13.147 9.774 -2.321 1.00 14.14 H new ATOM 326 N GLN A 42 -13.421 10.938 -7.081 1.00 45.22 N ATOM 327 CA GLN A 42 -13.574 12.382 -7.224 1.00 5.41 C ATOM 328 C GLN A 42 -15.008 12.808 -6.929 1.00 10.21 C ATOM 329 O GLN A 42 -15.246 13.896 -6.406 1.00 21.41 O ATOM 330 CB GLN A 42 -13.179 12.821 -8.634 1.00 41.24 C ATOM 331 CG GLN A 42 -12.747 14.276 -8.719 1.00 13.20 C ATOM 332 CD GLN A 42 -13.633 15.094 -9.638 1.00 4.11 C ATOM 333 OE1 GLN A 42 -14.177 14.580 -10.615 1.00 55.42 O ATOM 334 NE2 GLN A 42 -13.783 16.376 -9.327 1.00 33.04 N ATOM 0 H GLN A 42 -12.980 10.479 -7.878 1.00 45.22 H new ATOM 0 HA GLN A 42 -12.915 12.865 -6.503 1.00 5.41 H new ATOM 0 HB2 GLN A 42 -12.366 12.188 -8.988 1.00 41.24 H new ATOM 0 HB3 GLN A 42 -14.023 12.661 -9.305 1.00 41.24 H new ATOM 0 HG2 GLN A 42 -12.762 14.714 -7.721 1.00 13.20 H new ATOM 0 HG3 GLN A 42 -11.718 14.325 -9.074 1.00 13.20 H new ATOM 0 HE21 GLN A 42 -13.313 16.760 -8.507 1.00 33.04 H new ATOM 0 HE22 GLN A 42 -14.368 16.977 -9.908 1.00 33.04 H new ATOM 343 N GLN A 43 -15.960 11.944 -7.269 1.00 23.01 N ATOM 344 CA GLN A 43 -17.371 12.232 -7.042 1.00 42.31 C ATOM 345 C GLN A 43 -17.642 12.497 -5.564 1.00 31.15 C ATOM 346 O GLN A 43 -18.513 13.293 -5.215 1.00 2.15 O ATOM 347 CB GLN A 43 -18.237 11.071 -7.533 1.00 30.54 C ATOM 348 CG GLN A 43 -17.727 9.706 -7.096 1.00 13.14 C ATOM 349 CD GLN A 43 -18.095 9.376 -5.664 1.00 4.30 C ATOM 350 OE1 GLN A 43 -19.094 9.869 -5.138 1.00 75.43 O ATOM 351 NE2 GLN A 43 -17.291 8.535 -5.023 1.00 32.55 N ATOM 0 H GLN A 43 -15.779 11.039 -7.703 1.00 23.01 H new ATOM 0 HA GLN A 43 -17.628 13.129 -7.606 1.00 42.31 H new ATOM 0 HB2 GLN A 43 -19.254 11.205 -7.164 1.00 30.54 H new ATOM 0 HB3 GLN A 43 -18.286 11.100 -8.621 1.00 30.54 H new ATOM 0 HG2 GLN A 43 -18.135 8.941 -7.757 1.00 13.14 H new ATOM 0 HG3 GLN A 43 -16.643 9.676 -7.205 1.00 13.14 H new ATOM 0 HE21 GLN A 43 -16.474 8.150 -5.497 1.00 32.55 H new ATOM 0 HE22 GLN A 43 -17.491 8.274 -4.057 1.00 32.55 H new ATOM 360 N TYR A 44 -16.890 11.823 -4.702 1.00 53.33 N ATOM 361 CA TYR A 44 -17.050 11.982 -3.261 1.00 21.31 C ATOM 362 C TYR A 44 -16.185 13.126 -2.739 1.00 21.55 C ATOM 363 O TYR A 44 -16.175 13.415 -1.544 1.00 1.25 O ATOM 364 CB TYR A 44 -16.688 10.683 -2.539 1.00 62.50 C ATOM 365 CG TYR A 44 -17.827 10.099 -1.736 1.00 71.52 C ATOM 366 CD1 TYR A 44 -18.714 10.921 -1.051 1.00 40.54 C ATOM 367 CD2 TYR A 44 -18.017 8.724 -1.661 1.00 74.53 C ATOM 368 CE1 TYR A 44 -19.755 10.390 -0.315 1.00 14.14 C ATOM 369 CE2 TYR A 44 -19.057 8.185 -0.930 1.00 74.14 C ATOM 370 CZ TYR A 44 -19.923 9.022 -0.258 1.00 22.33 C ATOM 371 OH TYR A 44 -20.960 8.490 0.474 1.00 21.24 O ATOM 0 H TYR A 44 -16.164 11.161 -4.975 1.00 53.33 H new ATOM 0 HA TYR A 44 -18.095 12.221 -3.062 1.00 21.31 H new ATOM 0 HB2 TYR A 44 -16.359 9.948 -3.274 1.00 62.50 H new ATOM 0 HB3 TYR A 44 -15.844 10.870 -1.875 1.00 62.50 H new ATOM 0 HD1 TYR A 44 -18.587 11.993 -1.095 1.00 40.54 H new ATOM 0 HD2 TYR A 44 -17.339 8.066 -2.184 1.00 74.53 H new ATOM 0 HE1 TYR A 44 -20.434 11.043 0.213 1.00 14.14 H new ATOM 0 HE2 TYR A 44 -19.192 7.114 -0.885 1.00 74.14 H new ATOM 0 HH TYR A 44 -20.693 8.416 1.414 1.00 21.24 H new ATOM 381 N GLU A 45 -15.462 13.774 -3.647 1.00 23.43 N ATOM 382 CA GLU A 45 -14.593 14.886 -3.279 1.00 45.35 C ATOM 383 C GLU A 45 -15.345 15.906 -2.430 1.00 61.44 C ATOM 384 O GLU A 45 -14.822 16.410 -1.437 1.00 44.32 O ATOM 385 CB GLU A 45 -14.035 15.562 -4.533 1.00 32.34 C ATOM 386 CG GLU A 45 -13.262 16.837 -4.244 1.00 42.53 C ATOM 387 CD GLU A 45 -13.925 18.068 -4.833 1.00 53.30 C ATOM 388 OE1 GLU A 45 -15.003 18.455 -4.336 1.00 53.20 O ATOM 389 OE2 GLU A 45 -13.367 18.642 -5.791 1.00 31.32 O ATOM 0 H GLU A 45 -15.461 13.548 -4.642 1.00 23.43 H new ATOM 0 HA GLU A 45 -13.766 14.489 -2.691 1.00 45.35 H new ATOM 0 HB2 GLU A 45 -13.382 14.861 -5.053 1.00 32.34 H new ATOM 0 HB3 GLU A 45 -14.859 15.792 -5.209 1.00 32.34 H new ATOM 0 HG2 GLU A 45 -13.165 16.962 -3.166 1.00 42.53 H new ATOM 0 HG3 GLU A 45 -12.253 16.745 -4.646 1.00 42.53 H new ATOM 396 N SER A 46 -16.578 16.206 -2.830 1.00 74.45 N ATOM 397 CA SER A 46 -17.402 17.169 -2.109 1.00 53.41 C ATOM 398 C SER A 46 -17.432 16.850 -0.618 1.00 2.32 C ATOM 399 O SER A 46 -17.313 17.742 0.223 1.00 40.42 O ATOM 400 CB SER A 46 -18.825 17.175 -2.670 1.00 21.35 C ATOM 401 OG SER A 46 -19.056 18.325 -3.465 1.00 71.21 O ATOM 0 H SER A 46 -17.027 15.796 -3.649 1.00 74.45 H new ATOM 0 HA SER A 46 -16.962 18.158 -2.242 1.00 53.41 H new ATOM 0 HB2 SER A 46 -18.987 16.278 -3.267 1.00 21.35 H new ATOM 0 HB3 SER A 46 -19.542 17.146 -1.850 1.00 21.35 H new ATOM 0 HG SER A 46 -19.972 18.304 -3.813 1.00 71.21 H new ATOM 407 N LYS A 47 -17.590 15.570 -0.297 1.00 52.31 N ATOM 408 CA LYS A 47 -17.635 15.130 1.093 1.00 32.00 C ATOM 409 C LYS A 47 -16.290 15.352 1.777 1.00 25.31 C ATOM 410 O LYS A 47 -16.232 15.745 2.943 1.00 3.24 O ATOM 411 CB LYS A 47 -18.019 13.651 1.169 1.00 45.22 C ATOM 412 CG LYS A 47 -19.510 13.419 1.344 1.00 41.21 C ATOM 413 CD LYS A 47 -20.294 13.881 0.127 1.00 40.34 C ATOM 414 CE LYS A 47 -21.704 13.311 0.122 1.00 24.10 C ATOM 415 NZ LYS A 47 -22.720 14.347 -0.218 1.00 44.25 N ATOM 0 H LYS A 47 -17.689 14.819 -0.980 1.00 52.31 H new ATOM 0 HA LYS A 47 -18.389 15.722 1.611 1.00 32.00 H new ATOM 0 HB2 LYS A 47 -17.686 13.150 0.260 1.00 45.22 H new ATOM 0 HB3 LYS A 47 -17.488 13.188 2.001 1.00 45.22 H new ATOM 0 HG2 LYS A 47 -19.696 12.359 1.517 1.00 41.21 H new ATOM 0 HG3 LYS A 47 -19.861 13.952 2.228 1.00 41.21 H new ATOM 0 HD2 LYS A 47 -20.341 14.970 0.115 1.00 40.34 H new ATOM 0 HD3 LYS A 47 -19.773 13.574 -0.780 1.00 40.34 H new ATOM 0 HE2 LYS A 47 -21.763 12.494 -0.598 1.00 24.10 H new ATOM 0 HE3 LYS A 47 -21.929 12.889 1.102 1.00 24.10 H new ATOM 0 HZ1 LYS A 47 -23.668 13.919 -0.211 1.00 44.25 H new ATOM 0 HZ2 LYS A 47 -22.681 15.114 0.483 1.00 44.25 H new ATOM 0 HZ3 LYS A 47 -22.521 14.731 -1.164 1.00 44.25 H new ATOM 429 N LEU A 48 -15.211 15.100 1.046 1.00 0.24 N ATOM 430 CA LEU A 48 -13.865 15.274 1.583 1.00 61.20 C ATOM 431 C LEU A 48 -13.460 16.744 1.571 1.00 42.21 C ATOM 432 O LEU A 48 -12.401 17.111 2.083 1.00 23.30 O ATOM 433 CB LEU A 48 -12.862 14.450 0.773 1.00 13.43 C ATOM 434 CG LEU A 48 -11.588 14.032 1.509 1.00 44.52 C ATOM 435 CD1 LEU A 48 -11.114 12.670 1.025 1.00 2.33 C ATOM 436 CD2 LEU A 48 -10.497 15.076 1.319 1.00 4.51 C ATOM 0 H LEU A 48 -15.241 14.774 0.080 1.00 0.24 H new ATOM 0 HA LEU A 48 -13.864 14.925 2.615 1.00 61.20 H new ATOM 0 HB2 LEU A 48 -13.364 13.550 0.417 1.00 13.43 H new ATOM 0 HB3 LEU A 48 -12.577 15.025 -0.108 1.00 13.43 H new ATOM 0 HG LEU A 48 -11.813 13.958 2.573 1.00 44.52 H new ATOM 0 HD11 LEU A 48 -10.207 12.389 1.560 1.00 2.33 H new ATOM 0 HD12 LEU A 48 -11.890 11.927 1.212 1.00 2.33 H new ATOM 0 HD13 LEU A 48 -10.906 12.716 -0.044 1.00 2.33 H new ATOM 0 HD21 LEU A 48 -9.598 14.763 1.849 1.00 4.51 H new ATOM 0 HD22 LEU A 48 -10.274 15.181 0.257 1.00 4.51 H new ATOM 0 HD23 LEU A 48 -10.837 16.033 1.715 1.00 4.51 H new ATOM 448 N LEU A 49 -14.308 17.581 0.985 1.00 1.22 N ATOM 449 CA LEU A 49 -14.040 19.013 0.908 1.00 22.31 C ATOM 450 C LEU A 49 -14.879 19.780 1.925 1.00 21.04 C ATOM 451 O LEU A 49 -14.414 20.748 2.526 1.00 33.35 O ATOM 452 CB LEU A 49 -14.328 19.531 -0.502 1.00 14.24 C ATOM 453 CG LEU A 49 -14.284 21.049 -0.682 1.00 14.42 C ATOM 454 CD1 LEU A 49 -12.917 21.593 -0.295 1.00 13.31 C ATOM 455 CD2 LEU A 49 -14.624 21.427 -2.116 1.00 64.13 C ATOM 0 H LEU A 49 -15.187 17.293 0.556 1.00 1.22 H new ATOM 0 HA LEU A 49 -12.987 19.173 1.139 1.00 22.31 H new ATOM 0 HB2 LEU A 49 -13.607 19.083 -1.186 1.00 14.24 H new ATOM 0 HB3 LEU A 49 -15.315 19.178 -0.803 1.00 14.24 H new ATOM 0 HG LEU A 49 -15.030 21.495 -0.024 1.00 14.42 H new ATOM 0 HD11 LEU A 49 -12.904 22.675 -0.430 1.00 13.31 H new ATOM 0 HD12 LEU A 49 -12.713 21.355 0.749 1.00 13.31 H new ATOM 0 HD13 LEU A 49 -12.153 21.140 -0.927 1.00 13.31 H new ATOM 0 HD21 LEU A 49 -14.588 22.511 -2.225 1.00 64.13 H new ATOM 0 HD22 LEU A 49 -13.903 20.970 -2.794 1.00 64.13 H new ATOM 0 HD23 LEU A 49 -15.625 21.071 -2.358 1.00 64.13 H new ATOM 467 N LEU A 50 -16.118 19.338 2.115 1.00 22.22 N ATOM 468 CA LEU A 50 -17.022 19.982 3.062 1.00 12.15 C ATOM 469 C LEU A 50 -16.603 19.690 4.499 1.00 64.21 C ATOM 470 O LEU A 50 -17.016 20.382 5.429 1.00 41.21 O ATOM 471 CB LEU A 50 -18.458 19.504 2.830 1.00 52.32 C ATOM 472 CG LEU A 50 -19.494 20.597 2.568 1.00 62.43 C ATOM 473 CD1 LEU A 50 -20.893 20.003 2.507 1.00 30.14 C ATOM 474 CD2 LEU A 50 -19.417 21.674 3.640 1.00 52.43 C ATOM 0 H LEU A 50 -16.519 18.537 1.626 1.00 22.22 H new ATOM 0 HA LEU A 50 -16.972 21.059 2.901 1.00 12.15 H new ATOM 0 HB2 LEU A 50 -18.459 18.819 1.982 1.00 52.32 H new ATOM 0 HB3 LEU A 50 -18.775 18.932 3.702 1.00 52.32 H new ATOM 0 HG LEU A 50 -19.273 21.056 1.604 1.00 62.43 H new ATOM 0 HD11 LEU A 50 -21.617 20.796 2.320 1.00 30.14 H new ATOM 0 HD12 LEU A 50 -20.942 19.269 1.702 1.00 30.14 H new ATOM 0 HD13 LEU A 50 -21.124 19.517 3.455 1.00 30.14 H new ATOM 0 HD21 LEU A 50 -20.162 22.443 3.437 1.00 52.43 H new ATOM 0 HD22 LEU A 50 -19.611 21.230 4.616 1.00 52.43 H new ATOM 0 HD23 LEU A 50 -18.423 22.121 3.636 1.00 52.43 H new ATOM 486 N ASN A 51 -15.780 18.662 4.672 1.00 73.41 N ATOM 487 CA ASN A 51 -15.302 18.280 5.997 1.00 22.20 C ATOM 488 C ASN A 51 -13.946 18.913 6.290 1.00 10.20 C ATOM 489 O ASN A 51 -13.203 18.444 7.152 1.00 2.33 O ATOM 490 CB ASN A 51 -15.202 16.757 6.106 1.00 60.44 C ATOM 491 CG ASN A 51 -15.581 16.249 7.484 1.00 52.20 C ATOM 492 OD1 ASN A 51 -14.741 16.162 8.379 1.00 50.43 O ATOM 493 ND2 ASN A 51 -16.854 15.912 7.660 1.00 53.10 N ATOM 0 H ASN A 51 -15.430 18.078 3.913 1.00 73.41 H new ATOM 0 HA ASN A 51 -16.019 18.644 6.733 1.00 22.20 H new ATOM 0 HB2 ASN A 51 -15.853 16.299 5.361 1.00 60.44 H new ATOM 0 HB3 ASN A 51 -14.184 16.445 5.874 1.00 60.44 H new ATOM 0 HD21 ASN A 51 -17.169 15.565 8.566 1.00 53.10 H new ATOM 0 HD22 ASN A 51 -17.516 16.001 6.889 1.00 53.10 H new ATOM 500 N GLY A 52 -13.628 19.981 5.566 1.00 21.34 N ATOM 501 CA GLY A 52 -12.362 20.661 5.762 1.00 23.12 C ATOM 502 C GLY A 52 -11.181 19.710 5.732 1.00 64.40 C ATOM 503 O GLY A 52 -10.180 19.930 6.413 1.00 20.35 O ATOM 0 H GLY A 52 -14.225 20.388 4.846 1.00 21.34 H new ATOM 0 HA2 GLY A 52 -12.235 21.417 4.987 1.00 23.12 H new ATOM 0 HA3 GLY A 52 -12.379 21.184 6.718 1.00 23.12 H new ATOM 507 N PHE A 53 -11.300 18.649 4.942 1.00 4.22 N ATOM 508 CA PHE A 53 -10.236 17.658 4.829 1.00 32.51 C ATOM 509 C PHE A 53 -9.559 17.742 3.464 1.00 13.43 C ATOM 510 O PHE A 53 -8.772 16.870 3.094 1.00 72.43 O ATOM 511 CB PHE A 53 -10.794 16.250 5.047 1.00 31.13 C ATOM 512 CG PHE A 53 -9.945 15.402 5.950 1.00 64.31 C ATOM 513 CD1 PHE A 53 -8.562 15.444 5.863 1.00 41.10 C ATOM 514 CD2 PHE A 53 -10.529 14.563 6.886 1.00 44.33 C ATOM 515 CE1 PHE A 53 -7.778 14.665 6.693 1.00 24.22 C ATOM 516 CE2 PHE A 53 -9.750 13.783 7.718 1.00 63.41 C ATOM 517 CZ PHE A 53 -8.373 13.832 7.621 1.00 3.33 C ATOM 0 H PHE A 53 -12.122 18.453 4.371 1.00 4.22 H new ATOM 0 HA PHE A 53 -9.494 17.870 5.599 1.00 32.51 H new ATOM 0 HB2 PHE A 53 -11.796 16.326 5.470 1.00 31.13 H new ATOM 0 HB3 PHE A 53 -10.892 15.753 4.082 1.00 31.13 H new ATOM 0 HD1 PHE A 53 -8.092 16.093 5.139 1.00 41.10 H new ATOM 0 HD2 PHE A 53 -11.605 14.519 6.966 1.00 44.33 H new ATOM 0 HE1 PHE A 53 -6.702 14.707 6.616 1.00 24.22 H new ATOM 0 HE2 PHE A 53 -10.217 13.135 8.444 1.00 63.41 H new ATOM 0 HZ PHE A 53 -7.763 13.221 8.269 1.00 3.33 H new ATOM 527 N ASP A 54 -9.872 18.797 2.718 1.00 43.25 N ATOM 528 CA ASP A 54 -9.294 18.996 1.394 1.00 25.30 C ATOM 529 C ASP A 54 -7.796 19.264 1.490 1.00 32.24 C ATOM 530 O ASP A 54 -7.069 19.140 0.504 1.00 35.14 O ATOM 531 CB ASP A 54 -9.990 20.156 0.681 1.00 54.31 C ATOM 532 CG ASP A 54 -9.406 21.502 1.063 1.00 72.24 C ATOM 533 OD1 ASP A 54 -8.430 21.932 0.413 1.00 75.13 O ATOM 534 OD2 ASP A 54 -9.925 22.127 2.012 1.00 65.04 O ATOM 0 H ASP A 54 -10.523 19.527 3.008 1.00 43.25 H new ATOM 0 HA ASP A 54 -9.444 18.084 0.817 1.00 25.30 H new ATOM 0 HB2 ASP A 54 -9.906 20.019 -0.397 1.00 54.31 H new ATOM 0 HB3 ASP A 54 -11.053 20.142 0.922 1.00 54.31 H new ATOM 539 N ASP A 55 -7.342 19.634 2.682 1.00 74.21 N ATOM 540 CA ASP A 55 -5.929 19.920 2.907 1.00 64.43 C ATOM 541 C ASP A 55 -5.071 18.701 2.589 1.00 73.45 C ATOM 542 O ASP A 55 -4.910 17.807 3.420 1.00 55.34 O ATOM 543 CB ASP A 55 -5.700 20.359 4.354 1.00 14.55 C ATOM 544 CG ASP A 55 -6.295 21.721 4.648 1.00 65.11 C ATOM 545 OD1 ASP A 55 -7.052 22.234 3.797 1.00 43.45 O ATOM 546 OD2 ASP A 55 -6.004 22.276 5.728 1.00 74.22 O ATOM 0 H ASP A 55 -7.931 19.743 3.507 1.00 74.21 H new ATOM 0 HA ASP A 55 -5.636 20.731 2.240 1.00 64.43 H new ATOM 0 HB2 ASP A 55 -6.137 19.622 5.027 1.00 14.55 H new ATOM 0 HB3 ASP A 55 -4.630 20.382 4.558 1.00 14.55 H new ATOM 551 N VAL A 56 -4.519 18.671 1.380 1.00 2.04 N ATOM 552 CA VAL A 56 -3.675 17.562 0.952 1.00 33.13 C ATOM 553 C VAL A 56 -2.446 17.429 1.844 1.00 42.44 C ATOM 554 O VAL A 56 -1.820 16.371 1.902 1.00 53.32 O ATOM 555 CB VAL A 56 -3.220 17.735 -0.509 1.00 31.43 C ATOM 556 CG1 VAL A 56 -2.317 16.583 -0.927 1.00 14.15 C ATOM 557 CG2 VAL A 56 -4.423 17.840 -1.434 1.00 54.40 C ATOM 0 H VAL A 56 -4.641 19.402 0.680 1.00 2.04 H new ATOM 0 HA VAL A 56 -4.277 16.657 1.033 1.00 33.13 H new ATOM 0 HB VAL A 56 -2.650 18.661 -0.585 1.00 31.43 H new ATOM 0 HG11 VAL A 56 -2.005 16.722 -1.962 1.00 14.15 H new ATOM 0 HG12 VAL A 56 -1.438 16.558 -0.283 1.00 14.15 H new ATOM 0 HG13 VAL A 56 -2.861 15.643 -0.835 1.00 14.15 H new ATOM 0 HG21 VAL A 56 -4.082 17.962 -2.462 1.00 54.40 H new ATOM 0 HG22 VAL A 56 -5.022 16.933 -1.356 1.00 54.40 H new ATOM 0 HG23 VAL A 56 -5.028 18.701 -1.148 1.00 54.40 H new ATOM 567 N HIS A 57 -2.107 18.511 2.538 1.00 51.41 N ATOM 568 CA HIS A 57 -0.952 18.515 3.429 1.00 40.15 C ATOM 569 C HIS A 57 -1.356 18.108 4.843 1.00 32.12 C ATOM 570 O HIS A 57 -0.597 18.298 5.794 1.00 2.24 O ATOM 571 CB HIS A 57 -0.303 19.900 3.450 1.00 5.31 C ATOM 572 CG HIS A 57 0.186 20.352 2.108 1.00 63.24 C ATOM 573 ND1 HIS A 57 0.908 19.542 1.258 1.00 24.20 N ATOM 574 CD2 HIS A 57 0.048 21.538 1.470 1.00 24.11 C ATOM 575 CE1 HIS A 57 1.198 20.211 0.157 1.00 23.40 C ATOM 576 NE2 HIS A 57 0.686 21.425 0.259 1.00 2.32 N ATOM 0 H HIS A 57 -2.615 19.395 2.501 1.00 51.41 H new ATOM 0 HA HIS A 57 -0.231 17.789 3.053 1.00 40.15 H new ATOM 0 HB2 HIS A 57 -1.024 20.625 3.828 1.00 5.31 H new ATOM 0 HB3 HIS A 57 0.534 19.890 4.148 1.00 5.31 H new ATOM 0 HD2 HIS A 57 -0.468 22.410 1.844 1.00 24.11 H new ATOM 0 HE1 HIS A 57 1.759 19.831 -0.684 1.00 23.40 H new ATOM 0 HE2 HIS A 57 0.754 22.158 -0.447 1.00 2.32 H new ATOM 584 N PHE A 58 -2.555 17.551 4.974 1.00 2.54 N ATOM 585 CA PHE A 58 -3.059 17.119 6.272 1.00 32.34 C ATOM 586 C PHE A 58 -3.429 15.639 6.247 1.00 21.42 C ATOM 587 O PHE A 58 -3.792 15.060 7.272 1.00 1.22 O ATOM 588 CB PHE A 58 -4.278 17.953 6.672 1.00 44.13 C ATOM 589 CG PHE A 58 -4.114 18.663 7.984 1.00 63.33 C ATOM 590 CD1 PHE A 58 -3.880 17.950 9.149 1.00 41.43 C ATOM 591 CD2 PHE A 58 -4.193 20.045 8.054 1.00 34.41 C ATOM 592 CE1 PHE A 58 -3.729 18.601 10.358 1.00 24.23 C ATOM 593 CE2 PHE A 58 -4.043 20.702 9.261 1.00 33.51 C ATOM 594 CZ PHE A 58 -3.809 19.979 10.414 1.00 25.44 C ATOM 0 H PHE A 58 -3.196 17.388 4.197 1.00 2.54 H new ATOM 0 HA PHE A 58 -2.268 17.266 7.008 1.00 32.34 H new ATOM 0 HB2 PHE A 58 -4.477 18.688 5.892 1.00 44.13 H new ATOM 0 HB3 PHE A 58 -5.151 17.303 6.727 1.00 44.13 H new ATOM 0 HD1 PHE A 58 -3.815 16.873 9.111 1.00 41.43 H new ATOM 0 HD2 PHE A 58 -4.374 20.615 7.155 1.00 34.41 H new ATOM 0 HE1 PHE A 58 -3.549 18.033 11.259 1.00 24.23 H new ATOM 0 HE2 PHE A 58 -4.109 21.779 9.302 1.00 33.51 H new ATOM 0 HZ PHE A 58 -3.689 20.490 11.358 1.00 25.44 H new ATOM 604 N LEU A 59 -3.332 15.030 5.070 1.00 73.52 N ATOM 605 CA LEU A 59 -3.655 13.617 4.910 1.00 21.03 C ATOM 606 C LEU A 59 -2.806 12.755 5.839 1.00 4.40 C ATOM 607 O LEU A 59 -3.328 11.939 6.596 1.00 70.34 O ATOM 608 CB LEU A 59 -3.441 13.186 3.458 1.00 12.42 C ATOM 609 CG LEU A 59 -4.053 14.095 2.391 1.00 71.50 C ATOM 610 CD1 LEU A 59 -3.716 13.585 0.998 1.00 21.32 C ATOM 611 CD2 LEU A 59 -5.560 14.195 2.574 1.00 33.44 C ATOM 0 H LEU A 59 -3.032 15.493 4.212 1.00 73.52 H new ATOM 0 HA LEU A 59 -4.703 13.478 5.173 1.00 21.03 H new ATOM 0 HB2 LEU A 59 -2.369 13.115 3.275 1.00 12.42 H new ATOM 0 HB3 LEU A 59 -3.852 12.184 3.333 1.00 12.42 H new ATOM 0 HG LEU A 59 -3.627 15.092 2.504 1.00 71.50 H new ATOM 0 HD11 LEU A 59 -4.160 14.244 0.252 1.00 21.32 H new ATOM 0 HD12 LEU A 59 -2.634 13.567 0.869 1.00 21.32 H new ATOM 0 HD13 LEU A 59 -4.113 12.577 0.874 1.00 21.32 H new ATOM 0 HD21 LEU A 59 -5.977 14.846 1.806 1.00 33.44 H new ATOM 0 HD22 LEU A 59 -6.003 13.203 2.489 1.00 33.44 H new ATOM 0 HD23 LEU A 59 -5.780 14.608 3.558 1.00 33.44 H new ATOM 623 N GLY A 60 -1.491 12.945 5.776 1.00 54.22 N ATOM 624 CA GLY A 60 -0.590 12.179 6.617 1.00 72.21 C ATOM 625 C GLY A 60 -0.589 12.662 8.054 1.00 1.35 C ATOM 626 O GLY A 60 -0.140 11.952 8.954 1.00 11.54 O ATOM 0 H GLY A 60 -1.034 13.615 5.158 1.00 54.22 H new ATOM 0 HA2 GLY A 60 -0.878 11.128 6.590 1.00 72.21 H new ATOM 0 HA3 GLY A 60 0.421 12.243 6.214 1.00 72.21 H new ATOM 630 N SER A 61 -1.090 13.874 8.270 1.00 4.14 N ATOM 631 CA SER A 61 -1.139 14.453 9.607 1.00 1.23 C ATOM 632 C SER A 61 -2.361 13.952 10.371 1.00 33.14 C ATOM 633 O SER A 61 -2.236 13.219 11.352 1.00 43.52 O ATOM 634 CB SER A 61 -1.166 15.981 9.524 1.00 13.14 C ATOM 635 OG SER A 61 -1.503 16.553 10.776 1.00 63.22 O ATOM 0 H SER A 61 -1.468 14.474 7.536 1.00 4.14 H new ATOM 0 HA SER A 61 -0.243 14.142 10.144 1.00 1.23 H new ATOM 0 HB2 SER A 61 -0.191 16.348 9.203 1.00 13.14 H new ATOM 0 HB3 SER A 61 -1.889 16.295 8.771 1.00 13.14 H new ATOM 0 HG SER A 61 -2.110 17.310 10.637 1.00 63.22 H new ATOM 641 N ASN A 62 -3.542 14.354 9.914 1.00 31.22 N ATOM 642 CA ASN A 62 -4.789 13.947 10.555 1.00 31.45 C ATOM 643 C ASN A 62 -4.844 12.431 10.721 1.00 73.55 C ATOM 644 O ASN A 62 -4.152 11.693 10.021 1.00 54.32 O ATOM 645 CB ASN A 62 -5.988 14.426 9.734 1.00 13.43 C ATOM 646 CG ASN A 62 -6.353 15.868 10.030 1.00 23.14 C ATOM 647 OD1 ASN A 62 -6.489 16.684 9.119 1.00 61.15 O ATOM 648 ND2 ASN A 62 -6.511 16.187 11.310 1.00 20.24 N ATOM 0 H ASN A 62 -3.663 14.961 9.103 1.00 31.22 H new ATOM 0 HA ASN A 62 -4.828 14.405 11.543 1.00 31.45 H new ATOM 0 HB2 ASN A 62 -5.763 14.322 8.673 1.00 13.43 H new ATOM 0 HB3 ASN A 62 -6.846 13.787 9.942 1.00 13.43 H new ATOM 0 HD21 ASN A 62 -6.755 17.142 11.571 1.00 20.24 H new ATOM 0 HD22 ASN A 62 -6.388 15.477 12.032 1.00 20.24 H new ATOM 655 N VAL A 63 -5.674 11.974 11.654 1.00 25.41 N ATOM 656 CA VAL A 63 -5.823 10.547 11.911 1.00 4.52 C ATOM 657 C VAL A 63 -6.210 9.796 10.642 1.00 61.11 C ATOM 658 O VAL A 63 -5.664 8.735 10.346 1.00 32.03 O ATOM 659 CB VAL A 63 -6.884 10.280 12.995 1.00 61.31 C ATOM 660 CG1 VAL A 63 -8.202 10.944 12.628 1.00 74.22 C ATOM 661 CG2 VAL A 63 -7.069 8.784 13.202 1.00 12.02 C ATOM 0 H VAL A 63 -6.253 12.572 12.244 1.00 25.41 H new ATOM 0 HA VAL A 63 -4.856 10.187 12.262 1.00 4.52 H new ATOM 0 HB VAL A 63 -6.537 10.713 13.933 1.00 61.31 H new ATOM 0 HG11 VAL A 63 -8.939 10.744 13.406 1.00 74.22 H new ATOM 0 HG12 VAL A 63 -8.054 12.020 12.536 1.00 74.22 H new ATOM 0 HG13 VAL A 63 -8.559 10.544 11.679 1.00 74.22 H new ATOM 0 HG21 VAL A 63 -7.822 8.614 13.971 1.00 12.02 H new ATOM 0 HG22 VAL A 63 -7.394 8.325 12.268 1.00 12.02 H new ATOM 0 HG23 VAL A 63 -6.124 8.340 13.515 1.00 12.02 H new ATOM 671 N MET A 64 -7.156 10.357 9.894 1.00 61.20 N ATOM 672 CA MET A 64 -7.615 9.740 8.655 1.00 3.10 C ATOM 673 C MET A 64 -7.954 8.269 8.872 1.00 70.24 C ATOM 674 O MET A 64 -7.618 7.418 8.049 1.00 33.41 O ATOM 675 CB MET A 64 -6.548 9.876 7.568 1.00 12.44 C ATOM 676 CG MET A 64 -7.096 10.357 6.234 1.00 21.14 C ATOM 677 SD MET A 64 -8.411 9.298 5.601 1.00 63.40 S ATOM 678 CE MET A 64 -9.294 10.447 4.550 1.00 12.42 C ATOM 0 H MET A 64 -7.619 11.236 10.124 1.00 61.20 H new ATOM 0 HA MET A 64 -8.519 10.258 8.333 1.00 3.10 H new ATOM 0 HB2 MET A 64 -5.781 10.572 7.908 1.00 12.44 H new ATOM 0 HB3 MET A 64 -6.062 8.911 7.425 1.00 12.44 H new ATOM 0 HG2 MET A 64 -7.475 11.373 6.346 1.00 21.14 H new ATOM 0 HG3 MET A 64 -6.286 10.398 5.506 1.00 21.14 H new ATOM 0 HE1 MET A 64 -10.025 9.904 3.951 1.00 12.42 H new ATOM 0 HE2 MET A 64 -9.806 11.185 5.167 1.00 12.42 H new ATOM 0 HE3 MET A 64 -8.589 10.953 3.890 1.00 12.42 H new ATOM 688 N GLU A 65 -8.619 7.977 9.986 1.00 11.45 N ATOM 689 CA GLU A 65 -9.001 6.608 10.310 1.00 22.43 C ATOM 690 C GLU A 65 -10.292 6.219 9.595 1.00 24.51 C ATOM 691 O GLU A 65 -10.803 6.970 8.765 1.00 55.23 O ATOM 692 CB GLU A 65 -9.174 6.447 11.821 1.00 74.14 C ATOM 693 CG GLU A 65 -8.150 5.522 12.456 1.00 45.31 C ATOM 694 CD GLU A 65 -8.593 4.071 12.454 1.00 75.44 C ATOM 695 OE1 GLU A 65 -9.677 3.781 13.001 1.00 62.30 O ATOM 696 OE2 GLU A 65 -7.856 3.226 11.904 1.00 64.44 O ATOM 0 H GLU A 65 -8.904 8.670 10.678 1.00 11.45 H new ATOM 0 HA GLU A 65 -8.204 5.946 9.970 1.00 22.43 H new ATOM 0 HB2 GLU A 65 -9.107 7.428 12.292 1.00 74.14 H new ATOM 0 HB3 GLU A 65 -10.174 6.063 12.025 1.00 74.14 H new ATOM 0 HG2 GLU A 65 -7.205 5.610 11.920 1.00 45.31 H new ATOM 0 HG3 GLU A 65 -7.966 5.840 13.482 1.00 45.31 H new ATOM 703 N GLU A 66 -10.814 5.041 9.925 1.00 13.11 N ATOM 704 CA GLU A 66 -12.044 4.553 9.314 1.00 23.52 C ATOM 705 C GLU A 66 -13.197 5.521 9.563 1.00 74.04 C ATOM 706 O GLU A 66 -13.783 6.058 8.622 1.00 23.44 O ATOM 707 CB GLU A 66 -12.398 3.170 9.864 1.00 2.44 C ATOM 708 CG GLU A 66 -12.504 2.098 8.792 1.00 3.43 C ATOM 709 CD GLU A 66 -11.726 0.845 9.141 1.00 41.24 C ATOM 710 OE1 GLU A 66 -12.303 -0.050 9.793 1.00 4.50 O ATOM 711 OE2 GLU A 66 -10.539 0.759 8.762 1.00 43.30 O ATOM 0 H GLU A 66 -10.404 4.408 10.612 1.00 13.11 H new ATOM 0 HA GLU A 66 -11.881 4.479 8.239 1.00 23.52 H new ATOM 0 HB2 GLU A 66 -11.641 2.872 10.590 1.00 2.44 H new ATOM 0 HB3 GLU A 66 -13.346 3.232 10.399 1.00 2.44 H new ATOM 0 HG2 GLU A 66 -13.553 1.840 8.644 1.00 3.43 H new ATOM 0 HG3 GLU A 66 -12.137 2.497 7.847 1.00 3.43 H new ATOM 718 N GLN A 67 -13.515 5.740 10.834 1.00 72.24 N ATOM 719 CA GLN A 67 -14.598 6.642 11.206 1.00 45.32 C ATOM 720 C GLN A 67 -14.445 7.992 10.511 1.00 64.44 C ATOM 721 O GLN A 67 -15.423 8.571 10.038 1.00 22.22 O ATOM 722 CB GLN A 67 -14.629 6.838 12.723 1.00 34.34 C ATOM 723 CG GLN A 67 -15.929 6.384 13.368 1.00 20.25 C ATOM 724 CD GLN A 67 -16.651 7.511 14.081 1.00 13.13 C ATOM 725 OE1 GLN A 67 -16.038 8.297 14.805 1.00 43.45 O ATOM 726 NE2 GLN A 67 -17.960 7.596 13.879 1.00 40.24 N ATOM 0 H GLN A 67 -13.038 5.305 11.624 1.00 72.24 H new ATOM 0 HA GLN A 67 -15.538 6.192 10.885 1.00 45.32 H new ATOM 0 HB2 GLN A 67 -13.800 6.288 13.169 1.00 34.34 H new ATOM 0 HB3 GLN A 67 -14.470 7.893 12.948 1.00 34.34 H new ATOM 0 HG2 GLN A 67 -16.583 5.965 12.603 1.00 20.25 H new ATOM 0 HG3 GLN A 67 -15.718 5.585 14.079 1.00 20.25 H new ATOM 0 HE21 GLN A 67 -18.427 6.923 13.271 1.00 40.24 H new ATOM 0 HE22 GLN A 67 -18.499 8.334 14.332 1.00 40.24 H new ATOM 735 N ASP A 68 -13.214 8.485 10.452 1.00 4.04 N ATOM 736 CA ASP A 68 -12.933 9.766 9.813 1.00 33.33 C ATOM 737 C ASP A 68 -13.528 9.815 8.410 1.00 4.50 C ATOM 738 O ASP A 68 -14.036 10.850 7.976 1.00 73.34 O ATOM 739 CB ASP A 68 -11.424 10.008 9.750 1.00 2.30 C ATOM 740 CG ASP A 68 -11.054 11.441 10.078 1.00 73.53 C ATOM 741 OD1 ASP A 68 -11.956 12.304 10.071 1.00 32.30 O ATOM 742 OD2 ASP A 68 -9.860 11.699 10.344 1.00 64.33 O ATOM 0 H ASP A 68 -12.394 8.018 10.839 1.00 4.04 H new ATOM 0 HA ASP A 68 -13.394 10.552 10.411 1.00 33.33 H new ATOM 0 HB2 ASP A 68 -10.922 9.337 10.447 1.00 2.30 H new ATOM 0 HB3 ASP A 68 -11.061 9.761 8.752 1.00 2.30 H new ATOM 747 N LEU A 69 -13.462 8.692 7.704 1.00 54.14 N ATOM 748 CA LEU A 69 -13.993 8.607 6.349 1.00 21.05 C ATOM 749 C LEU A 69 -15.517 8.530 6.365 1.00 72.33 C ATOM 750 O LEU A 69 -16.180 8.973 5.427 1.00 32.02 O ATOM 751 CB LEU A 69 -13.417 7.385 5.630 1.00 63.04 C ATOM 752 CG LEU A 69 -11.908 7.182 5.756 1.00 52.11 C ATOM 753 CD1 LEU A 69 -11.584 5.717 6.002 1.00 43.12 C ATOM 754 CD2 LEU A 69 -11.196 7.685 4.507 1.00 20.54 C ATOM 0 H LEU A 69 -13.045 7.827 8.048 1.00 54.14 H new ATOM 0 HA LEU A 69 -13.699 9.509 5.813 1.00 21.05 H new ATOM 0 HB2 LEU A 69 -13.916 6.495 6.012 1.00 63.04 H new ATOM 0 HB3 LEU A 69 -13.666 7.460 4.572 1.00 63.04 H new ATOM 0 HG LEU A 69 -11.554 7.759 6.610 1.00 52.11 H new ATOM 0 HD11 LEU A 69 -10.505 5.593 6.089 1.00 43.12 H new ATOM 0 HD12 LEU A 69 -12.063 5.388 6.925 1.00 43.12 H new ATOM 0 HD13 LEU A 69 -11.952 5.118 5.169 1.00 43.12 H new ATOM 0 HD21 LEU A 69 -10.122 7.533 4.614 1.00 20.54 H new ATOM 0 HD22 LEU A 69 -11.556 7.135 3.637 1.00 20.54 H new ATOM 0 HD23 LEU A 69 -11.400 8.748 4.375 1.00 20.54 H new ATOM 766 N ARG A 70 -16.064 7.968 7.438 1.00 23.24 N ATOM 767 CA ARG A 70 -17.510 7.835 7.576 1.00 72.12 C ATOM 768 C ARG A 70 -18.146 9.173 7.941 1.00 55.23 C ATOM 769 O ARG A 70 -19.223 9.513 7.453 1.00 53.31 O ATOM 770 CB ARG A 70 -17.847 6.791 8.642 1.00 3.23 C ATOM 771 CG ARG A 70 -19.317 6.403 8.671 1.00 42.20 C ATOM 772 CD ARG A 70 -19.493 4.894 8.753 1.00 62.45 C ATOM 773 NE ARG A 70 -20.727 4.451 8.110 1.00 4.14 N ATOM 774 CZ ARG A 70 -21.167 3.199 8.147 1.00 70.41 C ATOM 775 NH1 ARG A 70 -20.476 2.269 8.793 1.00 24.21 N ATOM 776 NH2 ARG A 70 -22.300 2.874 7.538 1.00 34.32 N ATOM 0 H ARG A 70 -15.529 7.598 8.224 1.00 23.24 H new ATOM 0 HA ARG A 70 -17.914 7.510 6.617 1.00 72.12 H new ATOM 0 HB2 ARG A 70 -17.248 5.898 8.466 1.00 3.23 H new ATOM 0 HB3 ARG A 70 -17.563 7.178 9.620 1.00 3.23 H new ATOM 0 HG2 ARG A 70 -19.802 6.874 9.526 1.00 42.20 H new ATOM 0 HG3 ARG A 70 -19.812 6.780 7.776 1.00 42.20 H new ATOM 0 HD2 ARG A 70 -18.642 4.404 8.281 1.00 62.45 H new ATOM 0 HD3 ARG A 70 -19.498 4.586 9.799 1.00 62.45 H new ATOM 0 HE ARG A 70 -21.282 5.142 7.604 1.00 4.14 H new ATOM 0 HH11 ARG A 70 -19.605 2.515 9.263 1.00 24.21 H new ATOM 0 HH12 ARG A 70 -20.816 1.308 8.820 1.00 24.21 H new ATOM 0 HH21 ARG A 70 -22.834 3.586 7.041 1.00 34.32 H new ATOM 0 HH22 ARG A 70 -22.637 1.912 7.567 1.00 34.32 H new ATOM 790 N ASP A 71 -17.473 9.927 8.804 1.00 53.33 N ATOM 791 CA ASP A 71 -17.972 11.227 9.234 1.00 60.01 C ATOM 792 C ASP A 71 -18.058 12.194 8.057 1.00 72.41 C ATOM 793 O ASP A 71 -18.957 13.033 7.994 1.00 71.35 O ATOM 794 CB ASP A 71 -17.069 11.810 10.323 1.00 14.22 C ATOM 795 CG ASP A 71 -17.482 13.210 10.730 1.00 62.44 C ATOM 796 OD1 ASP A 71 -18.364 13.338 11.604 1.00 72.31 O ATOM 797 OD2 ASP A 71 -16.923 14.179 10.173 1.00 31.13 O ATOM 0 H ASP A 71 -16.580 9.660 9.219 1.00 53.33 H new ATOM 0 HA ASP A 71 -18.974 11.087 9.640 1.00 60.01 H new ATOM 0 HB2 ASP A 71 -17.092 11.159 11.197 1.00 14.22 H new ATOM 0 HB3 ASP A 71 -16.039 11.828 9.966 1.00 14.22 H new ATOM 802 N ILE A 72 -17.116 12.071 7.128 1.00 1.12 N ATOM 803 CA ILE A 72 -17.084 12.933 5.953 1.00 75.31 C ATOM 804 C ILE A 72 -18.095 12.474 4.907 1.00 44.42 C ATOM 805 O ILE A 72 -18.526 13.254 4.060 1.00 12.52 O ATOM 806 CB ILE A 72 -15.683 12.967 5.316 1.00 24.03 C ATOM 807 CG1 ILE A 72 -15.278 11.568 4.848 1.00 55.23 C ATOM 808 CG2 ILE A 72 -14.665 13.516 6.305 1.00 63.04 C ATOM 809 CD1 ILE A 72 -14.057 11.559 3.955 1.00 0.34 C ATOM 0 H ILE A 72 -16.364 11.382 7.166 1.00 1.12 H new ATOM 0 HA ILE A 72 -17.344 13.936 6.291 1.00 75.31 H new ATOM 0 HB ILE A 72 -15.710 13.626 4.448 1.00 24.03 H new ATOM 0 HG12 ILE A 72 -15.085 10.944 5.720 1.00 55.23 H new ATOM 0 HG13 ILE A 72 -16.113 11.117 4.312 1.00 55.23 H new ATOM 0 HG21 ILE A 72 -13.679 13.534 5.840 1.00 63.04 H new ATOM 0 HG22 ILE A 72 -14.948 14.528 6.595 1.00 63.04 H new ATOM 0 HG23 ILE A 72 -14.637 12.880 7.190 1.00 63.04 H new ATOM 0 HD11 ILE A 72 -13.828 10.534 3.662 1.00 0.34 H new ATOM 0 HD12 ILE A 72 -14.253 12.156 3.064 1.00 0.34 H new ATOM 0 HD13 ILE A 72 -13.209 11.980 4.494 1.00 0.34 H new ATOM 821 N GLY A 73 -18.471 11.200 4.975 1.00 1.12 N ATOM 822 CA GLY A 73 -19.430 10.659 4.029 1.00 1.33 C ATOM 823 C GLY A 73 -19.056 9.267 3.557 1.00 11.10 C ATOM 824 O GLY A 73 -19.916 8.396 3.430 1.00 73.00 O ATOM 0 H GLY A 73 -18.129 10.534 5.667 1.00 1.12 H new ATOM 0 HA2 GLY A 73 -20.416 10.630 4.492 1.00 1.33 H new ATOM 0 HA3 GLY A 73 -19.502 11.324 3.168 1.00 1.33 H new ATOM 828 N ILE A 74 -17.770 9.060 3.292 1.00 51.04 N ATOM 829 CA ILE A 74 -17.285 7.766 2.831 1.00 31.22 C ATOM 830 C ILE A 74 -17.574 6.673 3.853 1.00 75.21 C ATOM 831 O ILE A 74 -16.862 6.534 4.848 1.00 30.33 O ATOM 832 CB ILE A 74 -15.772 7.800 2.548 1.00 44.54 C ATOM 833 CG1 ILE A 74 -15.433 8.956 1.604 1.00 61.11 C ATOM 834 CG2 ILE A 74 -15.313 6.475 1.956 1.00 22.03 C ATOM 835 CD1 ILE A 74 -13.960 9.057 1.277 1.00 70.13 C ATOM 0 H ILE A 74 -17.046 9.772 3.389 1.00 51.04 H new ATOM 0 HA ILE A 74 -17.815 7.543 1.905 1.00 31.22 H new ATOM 0 HB ILE A 74 -15.246 7.957 3.489 1.00 44.54 H new ATOM 0 HG12 ILE A 74 -15.995 8.835 0.678 1.00 61.11 H new ATOM 0 HG13 ILE A 74 -15.762 9.892 2.056 1.00 61.11 H new ATOM 0 HG21 ILE A 74 -14.241 6.515 1.762 1.00 22.03 H new ATOM 0 HG22 ILE A 74 -15.524 5.670 2.659 1.00 22.03 H new ATOM 0 HG23 ILE A 74 -15.844 6.290 1.022 1.00 22.03 H new ATOM 0 HD11 ILE A 74 -13.794 9.898 0.604 1.00 70.13 H new ATOM 0 HD12 ILE A 74 -13.393 9.210 2.195 1.00 70.13 H new ATOM 0 HD13 ILE A 74 -13.630 8.136 0.796 1.00 70.13 H new ATOM 847 N SER A 75 -18.625 5.897 3.603 1.00 25.45 N ATOM 848 CA SER A 75 -19.011 4.818 4.503 1.00 13.40 C ATOM 849 C SER A 75 -18.871 3.462 3.816 1.00 74.40 C ATOM 850 O SER A 75 -19.091 2.417 4.430 1.00 20.24 O ATOM 851 CB SER A 75 -20.451 5.013 4.981 1.00 21.25 C ATOM 852 OG SER A 75 -21.261 5.550 3.951 1.00 33.10 O ATOM 0 H SER A 75 -19.224 5.997 2.784 1.00 25.45 H new ATOM 0 HA SER A 75 -18.344 4.841 5.365 1.00 13.40 H new ATOM 0 HB2 SER A 75 -20.861 4.058 5.310 1.00 21.25 H new ATOM 0 HB3 SER A 75 -20.464 5.680 5.843 1.00 21.25 H new ATOM 0 HG SER A 75 -22.177 5.664 4.281 1.00 33.10 H new ATOM 858 N ASP A 76 -18.504 3.488 2.540 1.00 53.52 N ATOM 859 CA ASP A 76 -18.333 2.262 1.768 1.00 32.34 C ATOM 860 C ASP A 76 -16.981 1.620 2.060 1.00 34.05 C ATOM 861 O ASP A 76 -16.004 2.294 2.389 1.00 20.20 O ATOM 862 CB ASP A 76 -18.462 2.554 0.273 1.00 33.23 C ATOM 863 CG ASP A 76 -19.812 2.146 -0.283 1.00 62.33 C ATOM 864 OD1 ASP A 76 -20.824 2.327 0.426 1.00 35.40 O ATOM 865 OD2 ASP A 76 -19.856 1.644 -1.426 1.00 10.22 O ATOM 0 H ASP A 76 -18.319 4.344 2.018 1.00 53.52 H new ATOM 0 HA ASP A 76 -19.117 1.564 2.062 1.00 32.34 H new ATOM 0 HB2 ASP A 76 -18.308 3.619 0.099 1.00 33.23 H new ATOM 0 HB3 ASP A 76 -17.676 2.026 -0.266 1.00 33.23 H new ATOM 870 N PRO A 77 -16.920 0.286 1.938 1.00 11.41 N ATOM 871 CA PRO A 77 -15.692 -0.477 2.184 1.00 74.34 C ATOM 872 C PRO A 77 -14.633 -0.232 1.115 1.00 3.05 C ATOM 873 O PRO A 77 -13.464 -0.004 1.427 1.00 54.31 O ATOM 874 CB PRO A 77 -16.165 -1.932 2.146 1.00 62.34 C ATOM 875 CG PRO A 77 -17.388 -1.911 1.296 1.00 3.44 C ATOM 876 CD PRO A 77 -18.044 -0.582 1.548 1.00 12.32 C ATOM 0 HA PRO A 77 -15.217 -0.194 3.123 1.00 74.34 H new ATOM 0 HB2 PRO A 77 -15.401 -2.586 1.725 1.00 62.34 H new ATOM 0 HB3 PRO A 77 -16.385 -2.303 3.147 1.00 62.34 H new ATOM 0 HG2 PRO A 77 -17.133 -2.027 0.243 1.00 3.44 H new ATOM 0 HG3 PRO A 77 -18.057 -2.732 1.554 1.00 3.44 H new ATOM 0 HD2 PRO A 77 -18.550 -0.208 0.658 1.00 12.32 H new ATOM 0 HD3 PRO A 77 -18.794 -0.647 2.337 1.00 12.32 H new ATOM 884 N GLN A 78 -15.049 -0.279 -0.147 1.00 22.03 N ATOM 885 CA GLN A 78 -14.136 -0.064 -1.261 1.00 20.20 C ATOM 886 C GLN A 78 -13.751 1.409 -1.372 1.00 31.22 C ATOM 887 O GLN A 78 -12.863 1.773 -2.143 1.00 34.23 O ATOM 888 CB GLN A 78 -14.772 -0.536 -2.569 1.00 23.11 C ATOM 889 CG GLN A 78 -16.143 0.068 -2.832 1.00 52.33 C ATOM 890 CD GLN A 78 -16.324 0.499 -4.274 1.00 11.41 C ATOM 891 OE1 GLN A 78 -15.409 1.047 -4.890 1.00 41.05 O ATOM 892 NE2 GLN A 78 -17.509 0.253 -4.821 1.00 41.45 N ATOM 0 H GLN A 78 -16.014 -0.464 -0.422 1.00 22.03 H new ATOM 0 HA GLN A 78 -13.233 -0.645 -1.075 1.00 20.20 H new ATOM 0 HB2 GLN A 78 -14.109 -0.285 -3.397 1.00 23.11 H new ATOM 0 HB3 GLN A 78 -14.860 -1.622 -2.549 1.00 23.11 H new ATOM 0 HG2 GLN A 78 -16.912 -0.661 -2.575 1.00 52.33 H new ATOM 0 HG3 GLN A 78 -16.288 0.928 -2.179 1.00 52.33 H new ATOM 0 HE21 GLN A 78 -18.239 -0.203 -4.273 1.00 41.45 H new ATOM 0 HE22 GLN A 78 -17.689 0.520 -5.789 1.00 41.45 H new ATOM 901 N HIS A 79 -14.426 2.252 -0.597 1.00 40.31 N ATOM 902 CA HIS A 79 -14.154 3.685 -0.608 1.00 53.12 C ATOM 903 C HIS A 79 -13.388 4.102 0.644 1.00 14.42 C ATOM 904 O HIS A 79 -12.770 5.166 0.678 1.00 71.44 O ATOM 905 CB HIS A 79 -15.461 4.472 -0.706 1.00 4.55 C ATOM 906 CG HIS A 79 -16.218 4.222 -1.975 1.00 33.05 C ATOM 907 ND1 HIS A 79 -15.961 3.385 -3.008 1.00 23.33 N flip ATOM 908 CD2 HIS A 79 -17.389 4.874 -2.294 1.00 44.31 C flip ATOM 909 CE1 HIS A 79 -16.973 3.544 -3.921 1.00 34.04 C flip ATOM 910 NE2 HIS A 79 -17.822 4.448 -3.468 1.00 70.41 N flip ATOM 0 H HIS A 79 -15.165 1.968 0.046 1.00 40.31 H new ATOM 0 HA HIS A 79 -13.538 3.907 -1.480 1.00 53.12 H new ATOM 0 HB2 HIS A 79 -16.095 4.214 0.142 1.00 4.55 H new ATOM 0 HB3 HIS A 79 -15.241 5.537 -0.628 1.00 4.55 H new ATOM 0 HD2 HIS A 79 -17.877 5.617 -1.681 1.00 44.31 H new ATOM 0 HE1 HIS A 79 -17.061 3.015 -4.859 1.00 34.04 H new ATOM 0 HE2 HIS A 79 -18.668 4.764 -3.943 1.00 70.41 H new ATOM 918 N ARG A 80 -13.436 3.258 1.670 1.00 4.22 N ATOM 919 CA ARG A 80 -12.748 3.541 2.924 1.00 30.13 C ATOM 920 C ARG A 80 -11.321 3.001 2.895 1.00 13.34 C ATOM 921 O ARG A 80 -10.386 3.670 3.335 1.00 23.11 O ATOM 922 CB ARG A 80 -13.512 2.927 4.099 1.00 5.54 C ATOM 923 CG ARG A 80 -14.314 3.941 4.899 1.00 32.10 C ATOM 924 CD ARG A 80 -14.519 3.481 6.334 1.00 61.34 C ATOM 925 NE ARG A 80 -15.182 2.181 6.402 1.00 63.42 N ATOM 926 CZ ARG A 80 -15.849 1.753 7.469 1.00 71.04 C ATOM 927 NH1 ARG A 80 -15.939 2.515 8.550 1.00 64.32 N ATOM 928 NH2 ARG A 80 -16.425 0.557 7.455 1.00 51.11 N ATOM 0 H ARG A 80 -13.944 2.373 1.657 1.00 4.22 H new ATOM 0 HA ARG A 80 -12.707 4.623 3.051 1.00 30.13 H new ATOM 0 HB2 ARG A 80 -14.187 2.159 3.721 1.00 5.54 H new ATOM 0 HB3 ARG A 80 -12.804 2.431 4.763 1.00 5.54 H new ATOM 0 HG2 ARG A 80 -13.798 4.901 4.894 1.00 32.10 H new ATOM 0 HG3 ARG A 80 -15.282 4.097 4.424 1.00 32.10 H new ATOM 0 HD2 ARG A 80 -13.554 3.423 6.837 1.00 61.34 H new ATOM 0 HD3 ARG A 80 -15.114 4.220 6.870 1.00 61.34 H new ATOM 0 HE ARG A 80 -15.130 1.569 5.587 1.00 63.42 H new ATOM 0 HH11 ARG A 80 -15.495 3.433 8.565 1.00 64.32 H new ATOM 0 HH12 ARG A 80 -16.452 2.183 9.367 1.00 64.32 H new ATOM 0 HH21 ARG A 80 -16.356 -0.033 6.626 1.00 51.11 H new ATOM 0 HH22 ARG A 80 -16.937 0.228 8.274 1.00 51.11 H new ATOM 942 N ARG A 81 -11.162 1.789 2.373 1.00 52.33 N ATOM 943 CA ARG A 81 -9.850 1.160 2.288 1.00 13.14 C ATOM 944 C ARG A 81 -9.002 1.816 1.204 1.00 31.35 C ATOM 945 O ARG A 81 -7.778 1.893 1.318 1.00 21.33 O ATOM 946 CB ARG A 81 -9.996 -0.336 2.002 1.00 64.45 C ATOM 947 CG ARG A 81 -8.784 -1.156 2.415 1.00 51.20 C ATOM 948 CD ARG A 81 -7.644 -1.005 1.420 1.00 20.30 C ATOM 949 NE ARG A 81 -6.935 -2.262 1.205 1.00 44.34 N ATOM 950 CZ ARG A 81 -6.108 -2.801 2.094 1.00 62.31 C ATOM 951 NH1 ARG A 81 -5.888 -2.194 3.252 1.00 63.52 N ATOM 952 NH2 ARG A 81 -5.499 -3.949 1.825 1.00 72.44 N ATOM 0 H ARG A 81 -11.926 1.223 2.003 1.00 52.33 H new ATOM 0 HA ARG A 81 -9.348 1.292 3.247 1.00 13.14 H new ATOM 0 HB2 ARG A 81 -10.875 -0.713 2.525 1.00 64.45 H new ATOM 0 HB3 ARG A 81 -10.174 -0.478 0.936 1.00 64.45 H new ATOM 0 HG2 ARG A 81 -8.450 -0.841 3.403 1.00 51.20 H new ATOM 0 HG3 ARG A 81 -9.064 -2.207 2.493 1.00 51.20 H new ATOM 0 HD2 ARG A 81 -8.038 -0.644 0.470 1.00 20.30 H new ATOM 0 HD3 ARG A 81 -6.944 -0.252 1.782 1.00 20.30 H new ATOM 0 HE ARG A 81 -7.082 -2.754 0.324 1.00 44.34 H new ATOM 0 HH11 ARG A 81 -6.354 -1.311 3.462 1.00 63.52 H new ATOM 0 HH12 ARG A 81 -5.253 -2.610 3.933 1.00 63.52 H new ATOM 0 HH21 ARG A 81 -5.666 -4.418 0.935 1.00 72.44 H new ATOM 0 HH22 ARG A 81 -4.864 -4.362 2.508 1.00 72.44 H new ATOM 966 N LYS A 82 -9.659 2.288 0.150 1.00 13.53 N ATOM 967 CA LYS A 82 -8.967 2.938 -0.957 1.00 64.41 C ATOM 968 C LYS A 82 -8.443 4.308 -0.540 1.00 20.04 C ATOM 969 O LYS A 82 -7.317 4.681 -0.873 1.00 33.00 O ATOM 970 CB LYS A 82 -9.905 3.083 -2.158 1.00 4.21 C ATOM 971 CG LYS A 82 -9.196 2.991 -3.497 1.00 41.51 C ATOM 972 CD LYS A 82 -10.137 2.528 -4.596 1.00 45.43 C ATOM 973 CE LYS A 82 -9.381 2.186 -5.871 1.00 33.41 C ATOM 974 NZ LYS A 82 -9.792 0.865 -6.423 1.00 53.50 N ATOM 0 H LYS A 82 -10.671 2.232 0.039 1.00 13.53 H new ATOM 0 HA LYS A 82 -8.119 2.314 -1.240 1.00 64.41 H new ATOM 0 HB2 LYS A 82 -10.670 2.308 -2.107 1.00 4.21 H new ATOM 0 HB3 LYS A 82 -10.419 4.042 -2.093 1.00 4.21 H new ATOM 0 HG2 LYS A 82 -8.782 3.965 -3.758 1.00 41.51 H new ATOM 0 HG3 LYS A 82 -8.358 2.299 -3.419 1.00 41.51 H new ATOM 0 HD2 LYS A 82 -10.693 1.654 -4.256 1.00 45.43 H new ATOM 0 HD3 LYS A 82 -10.868 3.310 -4.804 1.00 45.43 H new ATOM 0 HE2 LYS A 82 -9.557 2.962 -6.616 1.00 33.41 H new ATOM 0 HE3 LYS A 82 -8.310 2.177 -5.667 1.00 33.41 H new ATOM 0 HZ1 LYS A 82 -9.254 0.669 -7.291 1.00 53.50 H new ATOM 0 HZ2 LYS A 82 -9.601 0.121 -5.722 1.00 53.50 H new ATOM 0 HZ3 LYS A 82 -10.809 0.881 -6.642 1.00 53.50 H new ATOM 988 N LEU A 83 -9.265 5.055 0.190 1.00 25.51 N ATOM 989 CA LEU A 83 -8.883 6.383 0.654 1.00 70.13 C ATOM 990 C LEU A 83 -7.825 6.296 1.749 1.00 75.12 C ATOM 991 O LEU A 83 -7.091 7.253 1.998 1.00 34.51 O ATOM 992 CB LEU A 83 -10.109 7.136 1.173 1.00 44.33 C ATOM 993 CG LEU A 83 -10.249 8.588 0.716 1.00 35.54 C ATOM 994 CD1 LEU A 83 -9.116 9.435 1.274 1.00 35.52 C ATOM 995 CD2 LEU A 83 -10.280 8.668 -0.803 1.00 61.21 C ATOM 0 H LEU A 83 -10.200 4.763 0.473 1.00 25.51 H new ATOM 0 HA LEU A 83 -8.460 6.927 -0.191 1.00 70.13 H new ATOM 0 HB2 LEU A 83 -11.002 6.592 0.865 1.00 44.33 H new ATOM 0 HB3 LEU A 83 -10.086 7.120 2.263 1.00 44.33 H new ATOM 0 HG LEU A 83 -11.191 8.981 1.100 1.00 35.54 H new ATOM 0 HD11 LEU A 83 -9.232 10.465 0.938 1.00 35.52 H new ATOM 0 HD12 LEU A 83 -9.141 9.404 2.363 1.00 35.52 H new ATOM 0 HD13 LEU A 83 -8.162 9.044 0.921 1.00 35.52 H new ATOM 0 HD21 LEU A 83 -10.380 9.709 -1.111 1.00 61.21 H new ATOM 0 HD22 LEU A 83 -9.355 8.257 -1.208 1.00 61.21 H new ATOM 0 HD23 LEU A 83 -11.127 8.095 -1.180 1.00 61.21 H new ATOM 1007 N LEU A 84 -7.749 5.139 2.400 1.00 52.43 N ATOM 1008 CA LEU A 84 -6.778 4.924 3.467 1.00 3.44 C ATOM 1009 C LEU A 84 -5.455 4.417 2.905 1.00 72.44 C ATOM 1010 O LEU A 84 -4.403 4.584 3.522 1.00 40.35 O ATOM 1011 CB LEU A 84 -7.327 3.928 4.489 1.00 62.31 C ATOM 1012 CG LEU A 84 -7.673 4.498 5.865 1.00 2.22 C ATOM 1013 CD1 LEU A 84 -8.425 5.813 5.724 1.00 61.53 C ATOM 1014 CD2 LEU A 84 -8.493 3.498 6.667 1.00 42.04 C ATOM 0 H LEU A 84 -8.348 4.336 2.207 1.00 52.43 H new ATOM 0 HA LEU A 84 -6.599 5.879 3.960 1.00 3.44 H new ATOM 0 HB2 LEU A 84 -8.223 3.468 4.073 1.00 62.31 H new ATOM 0 HB3 LEU A 84 -6.593 3.133 4.622 1.00 62.31 H new ATOM 0 HG LEU A 84 -6.743 4.689 6.401 1.00 2.22 H new ATOM 0 HD11 LEU A 84 -8.663 6.204 6.713 1.00 61.53 H new ATOM 0 HD12 LEU A 84 -7.804 6.532 5.190 1.00 61.53 H new ATOM 0 HD13 LEU A 84 -9.348 5.647 5.168 1.00 61.53 H new ATOM 0 HD21 LEU A 84 -8.730 3.921 7.643 1.00 42.04 H new ATOM 0 HD22 LEU A 84 -9.417 3.275 6.134 1.00 42.04 H new ATOM 0 HD23 LEU A 84 -7.920 2.580 6.799 1.00 42.04 H new ATOM 1026 N GLN A 85 -5.515 3.799 1.731 1.00 74.24 N ATOM 1027 CA GLN A 85 -4.319 3.268 1.085 1.00 44.01 C ATOM 1028 C GLN A 85 -3.590 4.360 0.308 1.00 32.52 C ATOM 1029 O GLN A 85 -2.360 4.382 0.258 1.00 55.32 O ATOM 1030 CB GLN A 85 -4.689 2.118 0.145 1.00 61.43 C ATOM 1031 CG GLN A 85 -3.571 1.106 -0.046 1.00 71.24 C ATOM 1032 CD GLN A 85 -3.474 0.607 -1.474 1.00 43.33 C ATOM 1033 OE1 GLN A 85 -3.457 1.395 -2.420 1.00 34.44 O ATOM 1034 NE2 GLN A 85 -3.411 -0.710 -1.639 1.00 23.34 N ATOM 0 H GLN A 85 -6.378 3.653 1.207 1.00 74.24 H new ATOM 0 HA GLN A 85 -3.653 2.893 1.862 1.00 44.01 H new ATOM 0 HB2 GLN A 85 -5.568 1.607 0.538 1.00 61.43 H new ATOM 0 HB3 GLN A 85 -4.967 2.528 -0.826 1.00 61.43 H new ATOM 0 HG2 GLN A 85 -2.622 1.559 0.242 1.00 71.24 H new ATOM 0 HG3 GLN A 85 -3.735 0.259 0.621 1.00 71.24 H new ATOM 0 HE21 GLN A 85 -3.428 -1.327 -0.827 1.00 23.34 H new ATOM 0 HE22 GLN A 85 -3.346 -1.104 -2.578 1.00 23.34 H new ATOM 1043 N ALA A 86 -4.356 5.263 -0.294 1.00 13.42 N ATOM 1044 CA ALA A 86 -3.782 6.359 -1.066 1.00 23.11 C ATOM 1045 C ALA A 86 -3.342 7.500 -0.155 1.00 41.35 C ATOM 1046 O ALA A 86 -2.564 8.363 -0.559 1.00 54.52 O ATOM 1047 CB ALA A 86 -4.783 6.858 -2.097 1.00 11.45 C ATOM 0 H ALA A 86 -5.375 5.258 -0.262 1.00 13.42 H new ATOM 0 HA ALA A 86 -2.900 5.984 -1.585 1.00 23.11 H new ATOM 0 HB1 ALA A 86 -4.342 7.676 -2.666 1.00 11.45 H new ATOM 0 HB2 ALA A 86 -5.044 6.045 -2.774 1.00 11.45 H new ATOM 0 HB3 ALA A 86 -5.681 7.211 -1.591 1.00 11.45 H new ATOM 1053 N ALA A 87 -3.847 7.498 1.074 1.00 50.32 N ATOM 1054 CA ALA A 87 -3.505 8.533 2.042 1.00 1.44 C ATOM 1055 C ALA A 87 -2.244 8.165 2.817 1.00 72.32 C ATOM 1056 O ALA A 87 -1.400 9.019 3.088 1.00 20.43 O ATOM 1057 CB ALA A 87 -4.665 8.766 2.998 1.00 23.42 C ATOM 0 H ALA A 87 -4.494 6.791 1.423 1.00 50.32 H new ATOM 0 HA ALA A 87 -3.308 9.455 1.496 1.00 1.44 H new ATOM 0 HB1 ALA A 87 -4.395 9.541 3.715 1.00 23.42 H new ATOM 0 HB2 ALA A 87 -5.543 9.082 2.435 1.00 23.42 H new ATOM 0 HB3 ALA A 87 -4.889 7.842 3.530 1.00 23.42 H new ATOM 1063 N ARG A 88 -2.123 6.890 3.169 1.00 40.04 N ATOM 1064 CA ARG A 88 -0.966 6.409 3.914 1.00 15.24 C ATOM 1065 C ARG A 88 0.251 6.276 3.002 1.00 1.23 C ATOM 1066 O ARG A 88 1.392 6.308 3.464 1.00 31.43 O ATOM 1067 CB ARG A 88 -1.277 5.062 4.568 1.00 34.33 C ATOM 1068 CG ARG A 88 -1.445 5.141 6.076 1.00 20.20 C ATOM 1069 CD ARG A 88 -2.703 4.423 6.535 1.00 33.11 C ATOM 1070 NE ARG A 88 -2.431 3.045 6.937 1.00 14.11 N ATOM 1071 CZ ARG A 88 -3.282 2.302 7.636 1.00 23.21 C ATOM 1072 NH1 ARG A 88 -4.453 2.801 8.009 1.00 42.15 N ATOM 1073 NH2 ARG A 88 -2.963 1.056 7.963 1.00 35.20 N ATOM 0 H ARG A 88 -2.812 6.171 2.950 1.00 40.04 H new ATOM 0 HA ARG A 88 -0.738 7.138 4.692 1.00 15.24 H new ATOM 0 HB2 ARG A 88 -2.189 4.657 4.130 1.00 34.33 H new ATOM 0 HB3 ARG A 88 -0.475 4.362 4.337 1.00 34.33 H new ATOM 0 HG2 ARG A 88 -0.575 4.701 6.564 1.00 20.20 H new ATOM 0 HG3 ARG A 88 -1.488 6.186 6.384 1.00 20.20 H new ATOM 0 HD2 ARG A 88 -3.144 4.964 7.372 1.00 33.11 H new ATOM 0 HD3 ARG A 88 -3.437 4.427 5.729 1.00 33.11 H new ATOM 0 HE ARG A 88 -1.539 2.631 6.666 1.00 14.11 H new ATOM 0 HH11 ARG A 88 -4.702 3.758 7.759 1.00 42.15 H new ATOM 0 HH12 ARG A 88 -5.104 2.228 8.546 1.00 42.15 H new ATOM 0 HH21 ARG A 88 -2.064 0.668 7.678 1.00 35.20 H new ATOM 0 HH22 ARG A 88 -3.617 0.486 8.500 1.00 35.20 H new ATOM 1087 N SER A 89 -0.002 6.126 1.706 1.00 60.43 N ATOM 1088 CA SER A 89 1.073 5.983 0.730 1.00 31.34 C ATOM 1089 C SER A 89 1.830 7.297 0.560 1.00 64.31 C ATOM 1090 O SER A 89 2.892 7.338 -0.065 1.00 22.54 O ATOM 1091 CB SER A 89 0.508 5.529 -0.618 1.00 41.01 C ATOM 1092 OG SER A 89 0.431 4.115 -0.687 1.00 40.14 O ATOM 0 H SER A 89 -0.941 6.100 1.307 1.00 60.43 H new ATOM 0 HA SER A 89 1.768 5.228 1.098 1.00 31.34 H new ATOM 0 HB2 SER A 89 -0.483 5.958 -0.764 1.00 41.01 H new ATOM 0 HB3 SER A 89 1.139 5.902 -1.425 1.00 41.01 H new ATOM 0 HG SER A 89 -0.456 3.821 -0.393 1.00 40.14 H new