USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 461 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 78 GLN : amide:sc= -1.11 K(o=-7.6,f=-8.7) USER MOD Set 1.2: A 79 HIS : no HD1:sc= -6.45! C(o=-7.6!,f=-7.6!) USER MOD Single : A 31 SER OG : rot 180:sc= -0.0518 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.407 X(o=-0.41,f=-0.88) USER MOD Single : A 43 GLN :FLIP amide:sc= -0.926 F(o=-2.2,f=-0.93) USER MOD Single : A 44 TYR OH : rot -64:sc= 0.433 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= -2.53 X(o=-2.5,f=-2.6) USER MOD Single : A 57 HIS :FLIP no HD1:sc= -0.174 F(o=-0.7,f=-0.17) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -1.82 K(o=-1.8,f=-3.9!) USER MOD Single : A 64 MET CE :methyl 139:sc= -1.07 (180deg=-4.61!) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) 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 X(o=0,f=0) USER MOD Single : A 89 SER OG : rot 160:sc= -0.429 USER MOD ----------------------------------------------------------------- ATOM 163 N SER A 31 -4.163 17.617 -6.427 1.00 15.30 N ATOM 164 CA SER A 31 -5.165 18.132 -5.501 1.00 20.14 C ATOM 165 C SER A 31 -6.177 17.050 -5.140 1.00 72.11 C ATOM 166 O SER A 31 -6.101 15.924 -5.629 1.00 2.02 O ATOM 167 CB SER A 31 -5.884 19.337 -6.113 1.00 15.13 C ATOM 168 OG SER A 31 -6.667 20.009 -5.143 1.00 35.43 O ATOM 0 HA SER A 31 -4.656 18.447 -4.590 1.00 20.14 H new ATOM 0 HB2 SER A 31 -5.152 20.026 -6.535 1.00 15.13 H new ATOM 0 HB3 SER A 31 -6.521 19.006 -6.934 1.00 15.13 H new ATOM 0 HG SER A 31 -7.115 20.776 -5.558 1.00 35.43 H new ATOM 174 N VAL A 32 -7.127 17.402 -4.278 1.00 21.10 N ATOM 175 CA VAL A 32 -8.157 16.463 -3.850 1.00 5.34 C ATOM 176 C VAL A 32 -8.917 15.898 -5.046 1.00 4.34 C ATOM 177 O VAL A 32 -9.032 14.685 -5.205 1.00 0.24 O ATOM 178 CB VAL A 32 -9.157 17.127 -2.887 1.00 43.33 C ATOM 179 CG1 VAL A 32 -10.256 16.150 -2.500 1.00 72.24 C ATOM 180 CG2 VAL A 32 -8.440 17.651 -1.652 1.00 3.55 C ATOM 0 H VAL A 32 -7.204 18.331 -3.863 1.00 21.10 H new ATOM 0 HA VAL A 32 -7.649 15.651 -3.330 1.00 5.34 H new ATOM 0 HB VAL A 32 -9.619 17.972 -3.398 1.00 43.33 H new ATOM 0 HG11 VAL A 32 -10.953 16.638 -1.819 1.00 72.24 H new ATOM 0 HG12 VAL A 32 -10.788 15.828 -3.395 1.00 72.24 H new ATOM 0 HG13 VAL A 32 -9.815 15.283 -2.008 1.00 72.24 H new ATOM 0 HG21 VAL A 32 -9.163 18.117 -0.982 1.00 3.55 H new ATOM 0 HG22 VAL A 32 -7.949 16.824 -1.138 1.00 3.55 H new ATOM 0 HG23 VAL A 32 -7.693 18.387 -1.950 1.00 3.55 H new ATOM 190 N GLY A 33 -9.435 16.790 -5.886 1.00 71.41 N ATOM 191 CA GLY A 33 -10.178 16.363 -7.057 1.00 1.03 C ATOM 192 C GLY A 33 -9.390 15.399 -7.922 1.00 4.54 C ATOM 193 O GLY A 33 -9.777 14.242 -8.083 1.00 23.33 O ATOM 0 H GLY A 33 -9.353 17.801 -5.776 1.00 71.41 H new ATOM 0 HA2 GLY A 33 -11.107 15.888 -6.741 1.00 1.03 H new ATOM 0 HA3 GLY A 33 -10.452 17.237 -7.648 1.00 1.03 H new ATOM 197 N GLU A 34 -8.284 15.877 -8.482 1.00 14.20 N ATOM 198 CA GLU A 34 -7.442 15.049 -9.338 1.00 2.12 C ATOM 199 C GLU A 34 -7.080 13.740 -8.643 1.00 53.45 C ATOM 200 O GLU A 34 -7.224 12.660 -9.217 1.00 72.43 O ATOM 201 CB GLU A 34 -6.168 15.804 -9.722 1.00 30.02 C ATOM 202 CG GLU A 34 -5.138 14.939 -10.431 1.00 30.44 C ATOM 203 CD GLU A 34 -5.666 14.340 -11.719 1.00 41.34 C ATOM 204 OE1 GLU A 34 -6.365 13.307 -11.650 1.00 13.54 O ATOM 205 OE2 GLU A 34 -5.382 14.903 -12.796 1.00 3.31 O ATOM 0 H GLU A 34 -7.950 16.833 -8.359 1.00 14.20 H new ATOM 0 HA GLU A 34 -8.005 14.817 -10.242 1.00 2.12 H new ATOM 0 HB2 GLU A 34 -6.433 16.642 -10.367 1.00 30.02 H new ATOM 0 HB3 GLU A 34 -5.719 16.224 -8.822 1.00 30.02 H new ATOM 0 HG2 GLU A 34 -4.254 15.538 -10.649 1.00 30.44 H new ATOM 0 HG3 GLU A 34 -4.822 14.137 -9.764 1.00 30.44 H new ATOM 212 N TRP A 35 -6.611 13.844 -7.405 1.00 34.44 N ATOM 213 CA TRP A 35 -6.228 12.669 -6.631 1.00 74.51 C ATOM 214 C TRP A 35 -7.345 11.631 -6.628 1.00 42.13 C ATOM 215 O TRP A 35 -7.135 10.476 -7.002 1.00 42.12 O ATOM 216 CB TRP A 35 -5.882 13.068 -5.195 1.00 72.25 C ATOM 217 CG TRP A 35 -5.668 11.895 -4.288 1.00 42.51 C ATOM 218 CD1 TRP A 35 -5.061 10.714 -4.605 1.00 34.01 C ATOM 219 CD2 TRP A 35 -6.062 11.791 -2.915 1.00 43.01 C ATOM 220 NE1 TRP A 35 -5.054 9.881 -3.512 1.00 22.00 N ATOM 221 CE2 TRP A 35 -5.661 10.519 -2.462 1.00 40.11 C ATOM 222 CE3 TRP A 35 -6.712 12.648 -2.024 1.00 34.34 C ATOM 223 CZ2 TRP A 35 -5.891 10.086 -1.159 1.00 54.43 C ATOM 224 CZ3 TRP A 35 -6.941 12.217 -0.731 1.00 62.41 C ATOM 225 CH2 TRP A 35 -6.530 10.947 -0.308 1.00 53.30 C ATOM 0 H TRP A 35 -6.487 14.730 -6.915 1.00 34.44 H new ATOM 0 HA TRP A 35 -5.348 12.228 -7.100 1.00 74.51 H new ATOM 0 HB2 TRP A 35 -4.981 13.681 -5.203 1.00 72.25 H new ATOM 0 HB3 TRP A 35 -6.685 13.687 -4.794 1.00 72.25 H new ATOM 0 HD1 TRP A 35 -4.647 10.470 -5.572 1.00 34.01 H new ATOM 0 HE1 TRP A 35 -4.661 8.940 -3.486 1.00 22.00 H new ATOM 0 HE3 TRP A 35 -7.030 13.631 -2.340 1.00 34.34 H new ATOM 0 HZ2 TRP A 35 -5.577 9.106 -0.831 1.00 54.43 H new ATOM 0 HZ3 TRP A 35 -7.446 12.871 -0.035 1.00 62.41 H new ATOM 0 HH2 TRP A 35 -6.721 10.641 0.710 1.00 53.30 H new ATOM 236 N LEU A 36 -8.533 12.048 -6.204 1.00 32.21 N ATOM 237 CA LEU A 36 -9.685 11.155 -6.152 1.00 63.31 C ATOM 238 C LEU A 36 -10.098 10.718 -7.554 1.00 40.04 C ATOM 239 O LEU A 36 -10.639 9.628 -7.741 1.00 0.32 O ATOM 240 CB LEU A 36 -10.858 11.842 -5.453 1.00 64.11 C ATOM 241 CG LEU A 36 -10.619 12.272 -4.006 1.00 54.14 C ATOM 242 CD1 LEU A 36 -11.521 13.440 -3.638 1.00 32.45 C ATOM 243 CD2 LEU A 36 -10.845 11.103 -3.058 1.00 61.13 C ATOM 0 H LEU A 36 -8.724 13.000 -5.891 1.00 32.21 H new ATOM 0 HA LEU A 36 -9.401 10.269 -5.584 1.00 63.31 H new ATOM 0 HB2 LEU A 36 -11.134 12.723 -6.032 1.00 64.11 H new ATOM 0 HB3 LEU A 36 -11.713 11.166 -5.474 1.00 64.11 H new ATOM 0 HG LEU A 36 -9.583 12.597 -3.911 1.00 54.14 H new ATOM 0 HD11 LEU A 36 -11.336 13.731 -2.604 1.00 32.45 H new ATOM 0 HD12 LEU A 36 -11.311 14.283 -4.296 1.00 32.45 H new ATOM 0 HD13 LEU A 36 -12.564 13.144 -3.750 1.00 32.45 H new ATOM 0 HD21 LEU A 36 -10.670 11.427 -2.032 1.00 61.13 H new ATOM 0 HD22 LEU A 36 -11.871 10.748 -3.157 1.00 61.13 H new ATOM 0 HD23 LEU A 36 -10.156 10.295 -3.305 1.00 61.13 H new ATOM 255 N GLU A 37 -9.838 11.575 -8.537 1.00 14.23 N ATOM 256 CA GLU A 37 -10.183 11.277 -9.921 1.00 44.15 C ATOM 257 C GLU A 37 -9.337 10.124 -10.456 1.00 3.12 C ATOM 258 O GLU A 37 -9.763 9.388 -11.346 1.00 3.23 O ATOM 259 CB GLU A 37 -9.987 12.516 -10.797 1.00 0.32 C ATOM 260 CG GLU A 37 -11.276 13.038 -11.410 1.00 25.55 C ATOM 261 CD GLU A 37 -11.274 12.964 -12.924 1.00 54.15 C ATOM 262 OE1 GLU A 37 -10.774 11.958 -13.470 1.00 72.55 O ATOM 263 OE2 GLU A 37 -11.775 13.914 -13.564 1.00 22.41 O ATOM 0 H GLU A 37 -9.390 12.481 -8.400 1.00 14.23 H new ATOM 0 HA GLU A 37 -11.232 10.981 -9.952 1.00 44.15 H new ATOM 0 HB2 GLU A 37 -9.533 13.306 -10.198 1.00 0.32 H new ATOM 0 HB3 GLU A 37 -9.285 12.278 -11.596 1.00 0.32 H new ATOM 0 HG2 GLU A 37 -12.117 12.463 -11.023 1.00 25.55 H new ATOM 0 HG3 GLU A 37 -11.428 14.072 -11.101 1.00 25.55 H new ATOM 270 N SER A 38 -8.136 9.974 -9.906 1.00 41.52 N ATOM 271 CA SER A 38 -7.229 8.914 -10.330 1.00 43.50 C ATOM 272 C SER A 38 -7.724 7.552 -9.853 1.00 44.21 C ATOM 273 O SER A 38 -7.403 6.521 -10.445 1.00 32.52 O ATOM 274 CB SER A 38 -5.821 9.175 -9.791 1.00 63.23 C ATOM 275 OG SER A 38 -4.885 9.298 -10.848 1.00 32.02 O ATOM 0 H SER A 38 -7.769 10.573 -9.166 1.00 41.52 H new ATOM 0 HA SER A 38 -7.199 8.909 -11.420 1.00 43.50 H new ATOM 0 HB2 SER A 38 -5.820 10.086 -9.193 1.00 63.23 H new ATOM 0 HB3 SER A 38 -5.524 8.360 -9.131 1.00 63.23 H new ATOM 0 HG SER A 38 -3.993 9.466 -10.478 1.00 32.02 H new ATOM 281 N ILE A 39 -8.507 7.556 -8.780 1.00 24.35 N ATOM 282 CA ILE A 39 -9.049 6.323 -8.224 1.00 60.42 C ATOM 283 C ILE A 39 -10.511 6.139 -8.614 1.00 1.15 C ATOM 284 O ILE A 39 -11.042 5.030 -8.569 1.00 3.33 O ATOM 285 CB ILE A 39 -8.930 6.297 -6.689 1.00 4.50 C ATOM 286 CG1 ILE A 39 -9.667 7.492 -6.079 1.00 20.12 C ATOM 287 CG2 ILE A 39 -7.468 6.300 -6.270 1.00 42.04 C ATOM 288 CD1 ILE A 39 -9.619 7.524 -4.567 1.00 5.35 C ATOM 0 H ILE A 39 -8.780 8.401 -8.278 1.00 24.35 H new ATOM 0 HA ILE A 39 -8.460 5.505 -8.639 1.00 60.42 H new ATOM 0 HB ILE A 39 -9.391 5.381 -6.319 1.00 4.50 H new ATOM 0 HG12 ILE A 39 -9.233 8.413 -6.468 1.00 20.12 H new ATOM 0 HG13 ILE A 39 -10.708 7.469 -6.401 1.00 20.12 H new ATOM 0 HG21 ILE A 39 -7.401 6.281 -5.182 1.00 42.04 H new ATOM 0 HG22 ILE A 39 -6.970 5.421 -6.679 1.00 42.04 H new ATOM 0 HG23 ILE A 39 -6.983 7.200 -6.648 1.00 42.04 H new ATOM 0 HD11 ILE A 39 -10.161 8.397 -4.204 1.00 5.35 H new ATOM 0 HD12 ILE A 39 -10.079 6.620 -4.169 1.00 5.35 H new ATOM 0 HD13 ILE A 39 -8.582 7.578 -4.237 1.00 5.35 H new ATOM 300 N GLY A 40 -11.158 7.236 -8.997 1.00 71.22 N ATOM 301 CA GLY A 40 -12.553 7.174 -9.390 1.00 52.30 C ATOM 302 C GLY A 40 -13.492 7.539 -8.258 1.00 71.13 C ATOM 303 O GLY A 40 -14.655 7.134 -8.250 1.00 33.14 O ATOM 0 H GLY A 40 -10.741 8.166 -9.042 1.00 71.22 H new ATOM 0 HA2 GLY A 40 -12.721 7.849 -10.229 1.00 52.30 H new ATOM 0 HA3 GLY A 40 -12.784 6.168 -9.739 1.00 52.30 H new ATOM 307 N LEU A 41 -12.987 8.304 -7.297 1.00 43.40 N ATOM 308 CA LEU A 41 -13.788 8.723 -6.152 1.00 52.32 C ATOM 309 C LEU A 41 -13.928 10.242 -6.110 1.00 52.54 C ATOM 310 O LEU A 41 -14.329 10.809 -5.095 1.00 74.32 O ATOM 311 CB LEU A 41 -13.156 8.222 -4.852 1.00 71.33 C ATOM 312 CG LEU A 41 -13.757 6.946 -4.261 1.00 41.42 C ATOM 313 CD1 LEU A 41 -15.162 7.208 -3.742 1.00 31.25 C ATOM 314 CD2 LEU A 41 -13.769 5.833 -5.299 1.00 14.14 C ATOM 0 H LEU A 41 -12.026 8.647 -7.288 1.00 43.40 H new ATOM 0 HA LEU A 41 -14.782 8.288 -6.258 1.00 52.32 H new ATOM 0 HB2 LEU A 41 -12.094 8.051 -5.030 1.00 71.33 H new ATOM 0 HB3 LEU A 41 -13.231 9.014 -4.107 1.00 71.33 H new ATOM 0 HG LEU A 41 -13.136 6.629 -3.423 1.00 41.42 H new ATOM 0 HD11 LEU A 41 -15.573 6.289 -3.325 1.00 31.25 H new ATOM 0 HD12 LEU A 41 -15.127 7.974 -2.967 1.00 31.25 H new ATOM 0 HD13 LEU A 41 -15.795 7.550 -4.561 1.00 31.25 H new ATOM 0 HD21 LEU A 41 -14.200 4.932 -4.862 1.00 14.14 H new ATOM 0 HD22 LEU A 41 -14.367 6.142 -6.157 1.00 14.14 H new ATOM 0 HD23 LEU A 41 -12.749 5.627 -5.623 1.00 14.14 H new ATOM 326 N GLN A 42 -13.596 10.891 -7.221 1.00 45.22 N ATOM 327 CA GLN A 42 -13.686 12.344 -7.312 1.00 5.41 C ATOM 328 C GLN A 42 -15.089 12.826 -6.958 1.00 10.21 C ATOM 329 O GLN A 42 -15.279 13.974 -6.562 1.00 21.41 O ATOM 330 CB GLN A 42 -13.312 12.813 -8.719 1.00 41.24 C ATOM 331 CG GLN A 42 -12.818 14.249 -8.771 1.00 13.20 C ATOM 332 CD GLN A 42 -13.680 15.132 -9.651 1.00 4.11 C ATOM 333 OE1 GLN A 42 -13.184 15.787 -10.568 1.00 55.42 O ATOM 334 NE2 GLN A 42 -14.979 15.155 -9.376 1.00 33.04 N ATOM 0 H GLN A 42 -13.263 10.435 -8.070 1.00 45.22 H new ATOM 0 HA GLN A 42 -12.984 12.771 -6.596 1.00 5.41 H new ATOM 0 HB2 GLN A 42 -12.538 12.157 -9.118 1.00 41.24 H new ATOM 0 HB3 GLN A 42 -14.181 12.713 -9.369 1.00 41.24 H new ATOM 0 HG2 GLN A 42 -12.797 14.659 -7.761 1.00 13.20 H new ATOM 0 HG3 GLN A 42 -11.793 14.263 -9.142 1.00 13.20 H new ATOM 0 HE21 GLN A 42 -15.347 14.596 -8.606 1.00 33.04 H new ATOM 0 HE22 GLN A 42 -15.608 15.732 -9.934 1.00 33.04 H new ATOM 343 N GLN A 43 -16.068 11.939 -7.104 1.00 23.01 N ATOM 344 CA GLN A 43 -17.454 12.275 -6.801 1.00 42.31 C ATOM 345 C GLN A 43 -17.632 12.561 -5.314 1.00 31.15 C ATOM 346 O GLN A 43 -18.445 13.401 -4.926 1.00 2.15 O ATOM 347 CB GLN A 43 -18.382 11.136 -7.228 1.00 30.54 C ATOM 348 CG GLN A 43 -18.091 9.820 -6.527 1.00 13.14 C ATOM 349 CD GLN A 43 -17.894 8.671 -7.498 1.00 4.30 C ATOM 350 OE1 GLN A 43 -17.072 7.704 -7.111 1.00 75.43 O flip ATOM 351 NE2 GLN A 43 -18.475 8.655 -8.583 1.00 32.55 N flip ATOM 0 H GLN A 43 -15.927 10.983 -7.430 1.00 23.01 H new ATOM 0 HA GLN A 43 -17.714 13.175 -7.359 1.00 42.31 H new ATOM 0 HB2 GLN A 43 -19.414 11.425 -7.028 1.00 30.54 H new ATOM 0 HB3 GLN A 43 -18.295 10.992 -8.305 1.00 30.54 H new ATOM 0 HG2 GLN A 43 -17.197 9.930 -5.914 1.00 13.14 H new ATOM 0 HG3 GLN A 43 -18.913 9.583 -5.852 1.00 13.14 H new ATOM 0 HE21 GLN A 43 -19.098 9.421 -8.839 1.00 32.55 H new ATOM 0 HE22 GLN A 43 -18.333 7.876 -9.226 1.00 32.55 H new ATOM 360 N TYR A 44 -16.868 11.857 -4.486 1.00 53.33 N ATOM 361 CA TYR A 44 -16.944 12.035 -3.040 1.00 21.31 C ATOM 362 C TYR A 44 -16.084 13.212 -2.590 1.00 21.55 C ATOM 363 O TYR A 44 -16.032 13.537 -1.405 1.00 1.25 O ATOM 364 CB TYR A 44 -16.495 10.759 -2.326 1.00 62.50 C ATOM 365 CG TYR A 44 -17.608 10.062 -1.575 1.00 71.52 C ATOM 366 CD1 TYR A 44 -18.459 10.775 -0.739 1.00 74.53 C ATOM 367 CD2 TYR A 44 -17.807 8.694 -1.702 1.00 40.54 C ATOM 368 CE1 TYR A 44 -19.477 10.142 -0.051 1.00 74.14 C ATOM 369 CE2 TYR A 44 -18.823 8.054 -1.018 1.00 14.14 C ATOM 370 CZ TYR A 44 -19.654 8.782 -0.193 1.00 22.33 C ATOM 371 OH TYR A 44 -20.668 8.149 0.491 1.00 21.24 O ATOM 0 H TYR A 44 -16.190 11.159 -4.790 1.00 53.33 H new ATOM 0 HA TYR A 44 -17.981 12.246 -2.778 1.00 21.31 H new ATOM 0 HB2 TYR A 44 -16.076 10.070 -3.060 1.00 62.50 H new ATOM 0 HB3 TYR A 44 -15.695 11.006 -1.627 1.00 62.50 H new ATOM 0 HD1 TYR A 44 -18.323 11.840 -0.625 1.00 74.53 H new ATOM 0 HD2 TYR A 44 -17.157 8.120 -2.346 1.00 40.54 H new ATOM 0 HE1 TYR A 44 -20.131 10.710 0.595 1.00 74.14 H new ATOM 0 HE2 TYR A 44 -18.965 6.989 -1.129 1.00 14.14 H new ATOM 0 HH TYR A 44 -20.509 8.224 1.455 1.00 21.24 H new ATOM 381 N GLU A 45 -15.413 13.846 -3.547 1.00 23.43 N ATOM 382 CA GLU A 45 -14.556 14.988 -3.248 1.00 45.35 C ATOM 383 C GLU A 45 -15.304 16.029 -2.423 1.00 61.44 C ATOM 384 O GLU A 45 -14.788 16.534 -1.424 1.00 44.32 O ATOM 385 CB GLU A 45 -14.044 15.620 -4.544 1.00 32.34 C ATOM 386 CG GLU A 45 -13.327 16.945 -4.333 1.00 42.53 C ATOM 387 CD GLU A 45 -14.073 18.115 -4.943 1.00 53.30 C ATOM 388 OE1 GLU A 45 -14.237 18.133 -6.181 1.00 53.20 O ATOM 389 OE2 GLU A 45 -14.492 19.012 -4.183 1.00 31.32 O ATOM 0 H GLU A 45 -15.446 13.589 -4.534 1.00 23.43 H new ATOM 0 HA GLU A 45 -13.707 14.631 -2.665 1.00 45.35 H new ATOM 0 HB2 GLU A 45 -13.365 14.923 -5.035 1.00 32.34 H new ATOM 0 HB3 GLU A 45 -14.885 15.775 -5.220 1.00 32.34 H new ATOM 0 HG2 GLU A 45 -13.198 17.118 -3.265 1.00 42.53 H new ATOM 0 HG3 GLU A 45 -12.330 16.888 -4.769 1.00 42.53 H new ATOM 396 N SER A 46 -16.523 16.347 -2.845 1.00 74.45 N ATOM 397 CA SER A 46 -17.342 17.331 -2.147 1.00 53.41 C ATOM 398 C SER A 46 -17.388 17.037 -0.651 1.00 2.32 C ATOM 399 O SER A 46 -17.300 17.945 0.176 1.00 40.42 O ATOM 400 CB SER A 46 -18.761 17.345 -2.720 1.00 21.35 C ATOM 401 OG SER A 46 -18.958 18.462 -3.569 1.00 71.21 O ATOM 0 H SER A 46 -16.966 15.937 -3.667 1.00 74.45 H new ATOM 0 HA SER A 46 -16.890 18.312 -2.293 1.00 53.41 H new ATOM 0 HB2 SER A 46 -18.941 16.425 -3.277 1.00 21.35 H new ATOM 0 HB3 SER A 46 -19.485 17.371 -1.906 1.00 21.35 H new ATOM 0 HG SER A 46 -19.872 18.447 -3.923 1.00 71.21 H new ATOM 407 N LYS A 47 -17.529 15.760 -0.310 1.00 52.31 N ATOM 408 CA LYS A 47 -17.585 15.343 1.086 1.00 32.00 C ATOM 409 C LYS A 47 -16.238 15.546 1.770 1.00 25.31 C ATOM 410 O LYS A 47 -16.176 15.913 2.945 1.00 3.24 O ATOM 411 CB LYS A 47 -18.004 13.874 1.184 1.00 45.22 C ATOM 412 CG LYS A 47 -19.498 13.655 1.030 1.00 41.21 C ATOM 413 CD LYS A 47 -20.279 14.344 2.137 1.00 40.34 C ATOM 414 CE LYS A 47 -21.326 15.292 1.573 1.00 24.10 C ATOM 415 NZ LYS A 47 -21.656 16.386 2.529 1.00 44.25 N ATOM 0 H LYS A 47 -17.607 14.996 -0.982 1.00 52.31 H new ATOM 0 HA LYS A 47 -18.326 15.960 1.594 1.00 32.00 H new ATOM 0 HB2 LYS A 47 -17.481 13.304 0.416 1.00 45.22 H new ATOM 0 HB3 LYS A 47 -17.685 13.478 2.148 1.00 45.22 H new ATOM 0 HG2 LYS A 47 -19.825 14.035 0.062 1.00 41.21 H new ATOM 0 HG3 LYS A 47 -19.713 12.587 1.042 1.00 41.21 H new ATOM 0 HD2 LYS A 47 -20.764 13.595 2.762 1.00 40.34 H new ATOM 0 HD3 LYS A 47 -19.593 14.898 2.778 1.00 40.34 H new ATOM 0 HE2 LYS A 47 -20.961 15.722 0.640 1.00 24.10 H new ATOM 0 HE3 LYS A 47 -22.231 14.733 1.334 1.00 24.10 H new ATOM 0 HZ1 LYS A 47 -22.373 17.011 2.108 1.00 44.25 H new ATOM 0 HZ2 LYS A 47 -22.028 15.977 3.410 1.00 44.25 H new ATOM 0 HZ3 LYS A 47 -20.798 16.935 2.738 1.00 44.25 H new ATOM 429 N LEU A 48 -15.161 15.307 1.030 1.00 0.24 N ATOM 430 CA LEU A 48 -13.814 15.466 1.565 1.00 61.20 C ATOM 431 C LEU A 48 -13.387 16.930 1.541 1.00 42.21 C ATOM 432 O LEU A 48 -12.321 17.285 2.046 1.00 23.30 O ATOM 433 CB LEU A 48 -12.823 14.621 0.763 1.00 13.43 C ATOM 434 CG LEU A 48 -11.615 14.088 1.536 1.00 44.52 C ATOM 435 CD1 LEU A 48 -11.150 12.763 0.952 1.00 2.33 C ATOM 436 CD2 LEU A 48 -10.484 15.105 1.524 1.00 4.51 C ATOM 0 H LEU A 48 -15.195 15.002 0.057 1.00 0.24 H new ATOM 0 HA LEU A 48 -13.819 15.125 2.600 1.00 61.20 H new ATOM 0 HB2 LEU A 48 -13.360 13.773 0.338 1.00 13.43 H new ATOM 0 HB3 LEU A 48 -12.459 15.219 -0.073 1.00 13.43 H new ATOM 0 HG LEU A 48 -11.915 13.920 2.570 1.00 44.52 H new ATOM 0 HD11 LEU A 48 -10.290 12.399 1.514 1.00 2.33 H new ATOM 0 HD12 LEU A 48 -11.958 12.035 1.014 1.00 2.33 H new ATOM 0 HD13 LEU A 48 -10.868 12.904 -0.091 1.00 2.33 H new ATOM 0 HD21 LEU A 48 -9.633 14.709 2.078 1.00 4.51 H new ATOM 0 HD22 LEU A 48 -10.185 15.305 0.495 1.00 4.51 H new ATOM 0 HD23 LEU A 48 -10.822 16.031 1.990 1.00 4.51 H new ATOM 448 N LEU A 49 -14.226 17.776 0.954 1.00 1.22 N ATOM 449 CA LEU A 49 -13.938 19.203 0.866 1.00 22.31 C ATOM 450 C LEU A 49 -14.783 19.992 1.861 1.00 21.04 C ATOM 451 O LEU A 49 -14.289 20.900 2.529 1.00 33.35 O ATOM 452 CB LEU A 49 -14.195 19.709 -0.554 1.00 14.24 C ATOM 453 CG LEU A 49 -14.008 21.210 -0.776 1.00 14.42 C ATOM 454 CD1 LEU A 49 -12.625 21.649 -0.319 1.00 13.31 C ATOM 455 CD2 LEU A 49 -14.226 21.565 -2.240 1.00 64.13 C ATOM 0 H LEU A 49 -15.112 17.498 0.532 1.00 1.22 H new ATOM 0 HA LEU A 49 -12.887 19.352 1.113 1.00 22.31 H new ATOM 0 HB2 LEU A 49 -13.530 19.176 -1.234 1.00 14.24 H new ATOM 0 HB3 LEU A 49 -15.215 19.445 -0.833 1.00 14.24 H new ATOM 0 HG LEU A 49 -14.751 21.741 -0.180 1.00 14.42 H new ATOM 0 HD11 LEU A 49 -12.510 22.720 -0.485 1.00 13.31 H new ATOM 0 HD12 LEU A 49 -12.506 21.431 0.742 1.00 13.31 H new ATOM 0 HD13 LEU A 49 -11.866 21.111 -0.887 1.00 13.31 H new ATOM 0 HD21 LEU A 49 -14.089 22.637 -2.379 1.00 64.13 H new ATOM 0 HD22 LEU A 49 -13.508 21.024 -2.856 1.00 64.13 H new ATOM 0 HD23 LEU A 49 -15.238 21.288 -2.535 1.00 64.13 H new ATOM 467 N LEU A 50 -16.060 19.638 1.954 1.00 22.22 N ATOM 468 CA LEU A 50 -16.976 20.311 2.869 1.00 12.15 C ATOM 469 C LEU A 50 -16.606 20.023 4.320 1.00 64.21 C ATOM 470 O LEU A 50 -17.039 20.725 5.233 1.00 41.21 O ATOM 471 CB LEU A 50 -18.415 19.868 2.600 1.00 52.32 C ATOM 472 CG LEU A 50 -19.421 20.986 2.328 1.00 62.43 C ATOM 473 CD1 LEU A 50 -20.831 20.422 2.224 1.00 30.14 C ATOM 474 CD2 LEU A 50 -19.348 22.046 3.416 1.00 52.43 C ATOM 0 H LEU A 50 -16.485 18.889 1.407 1.00 22.22 H new ATOM 0 HA LEU A 50 -16.896 21.385 2.699 1.00 12.15 H new ATOM 0 HB2 LEU A 50 -18.412 19.193 1.744 1.00 52.32 H new ATOM 0 HB3 LEU A 50 -18.764 19.294 3.458 1.00 52.32 H new ATOM 0 HG LEU A 50 -19.167 21.453 1.376 1.00 62.43 H new ATOM 0 HD11 LEU A 50 -21.534 21.232 2.030 1.00 30.14 H new ATOM 0 HD12 LEU A 50 -20.875 19.701 1.408 1.00 30.14 H new ATOM 0 HD13 LEU A 50 -21.095 19.928 3.159 1.00 30.14 H new ATOM 0 HD21 LEU A 50 -20.071 22.834 3.206 1.00 52.43 H new ATOM 0 HD22 LEU A 50 -19.575 21.593 4.381 1.00 52.43 H new ATOM 0 HD23 LEU A 50 -18.345 22.472 3.442 1.00 52.43 H new ATOM 486 N ASN A 51 -15.801 18.984 4.525 1.00 73.41 N ATOM 487 CA ASN A 51 -15.370 18.604 5.865 1.00 22.20 C ATOM 488 C ASN A 51 -14.005 19.203 6.189 1.00 10.20 C ATOM 489 O ASN A 51 -13.309 18.735 7.090 1.00 2.33 O ATOM 490 CB ASN A 51 -15.315 17.081 5.992 1.00 60.44 C ATOM 491 CG ASN A 51 -16.610 16.496 6.521 1.00 52.20 C ATOM 492 OD1 ASN A 51 -16.702 16.117 7.689 1.00 50.43 O ATOM 493 ND2 ASN A 51 -17.620 16.421 5.662 1.00 53.10 N ATOM 0 H ASN A 51 -15.435 18.391 3.780 1.00 73.41 H new ATOM 0 HA ASN A 51 -16.096 18.996 6.578 1.00 22.20 H new ATOM 0 HB2 ASN A 51 -15.095 16.646 5.017 1.00 60.44 H new ATOM 0 HB3 ASN A 51 -14.497 16.804 6.657 1.00 60.44 H new ATOM 0 HD21 ASN A 51 -18.517 16.037 5.961 1.00 53.10 H new ATOM 0 HD22 ASN A 51 -17.499 16.747 4.703 1.00 53.10 H new ATOM 500 N GLY A 52 -13.629 20.241 5.449 1.00 21.34 N ATOM 501 CA GLY A 52 -12.350 20.888 5.673 1.00 23.12 C ATOM 502 C GLY A 52 -11.202 19.899 5.725 1.00 64.40 C ATOM 503 O GLY A 52 -10.219 20.114 6.435 1.00 20.35 O ATOM 0 H GLY A 52 -14.188 20.646 4.698 1.00 21.34 H new ATOM 0 HA2 GLY A 52 -12.167 21.611 4.878 1.00 23.12 H new ATOM 0 HA3 GLY A 52 -12.387 21.446 6.608 1.00 23.12 H new ATOM 507 N PHE A 53 -11.326 18.811 4.972 1.00 4.22 N ATOM 508 CA PHE A 53 -10.292 17.784 4.938 1.00 32.51 C ATOM 509 C PHE A 53 -9.589 17.765 3.583 1.00 13.43 C ATOM 510 O PHE A 53 -8.819 16.853 3.284 1.00 72.43 O ATOM 511 CB PHE A 53 -10.898 16.409 5.229 1.00 31.13 C ATOM 512 CG PHE A 53 -10.117 15.610 6.232 1.00 64.31 C ATOM 513 CD1 PHE A 53 -8.740 15.501 6.129 1.00 41.10 C ATOM 514 CD2 PHE A 53 -10.761 14.969 7.278 1.00 44.33 C ATOM 515 CE1 PHE A 53 -8.018 14.766 7.052 1.00 24.22 C ATOM 516 CE2 PHE A 53 -10.045 14.233 8.204 1.00 63.41 C ATOM 517 CZ PHE A 53 -8.672 14.130 8.090 1.00 3.33 C ATOM 0 H PHE A 53 -12.132 18.618 4.377 1.00 4.22 H new ATOM 0 HA PHE A 53 -9.556 18.019 5.707 1.00 32.51 H new ATOM 0 HB2 PHE A 53 -11.917 16.540 5.594 1.00 31.13 H new ATOM 0 HB3 PHE A 53 -10.963 15.845 4.298 1.00 31.13 H new ATOM 0 HD1 PHE A 53 -8.224 15.995 5.319 1.00 41.10 H new ATOM 0 HD2 PHE A 53 -11.834 15.045 7.371 1.00 44.33 H new ATOM 0 HE1 PHE A 53 -6.945 14.689 6.962 1.00 24.22 H new ATOM 0 HE2 PHE A 53 -10.559 13.739 9.016 1.00 63.41 H new ATOM 0 HZ PHE A 53 -8.111 13.554 8.811 1.00 3.33 H new ATOM 527 N ASP A 54 -9.861 18.779 2.768 1.00 43.25 N ATOM 528 CA ASP A 54 -9.255 18.880 1.446 1.00 25.30 C ATOM 529 C ASP A 54 -7.740 19.013 1.551 1.00 32.24 C ATOM 530 O ASP A 54 -7.018 18.795 0.578 1.00 35.14 O ATOM 531 CB ASP A 54 -9.833 20.076 0.688 1.00 54.31 C ATOM 532 CG ASP A 54 -9.151 21.379 1.054 1.00 72.24 C ATOM 533 OD1 ASP A 54 -9.386 21.875 2.176 1.00 75.13 O ATOM 534 OD2 ASP A 54 -8.383 21.903 0.220 1.00 65.04 O ATOM 0 H ASP A 54 -10.497 19.542 3.000 1.00 43.25 H new ATOM 0 HA ASP A 54 -9.484 17.966 0.898 1.00 25.30 H new ATOM 0 HB2 ASP A 54 -9.733 19.906 -0.384 1.00 54.31 H new ATOM 0 HB3 ASP A 54 -10.899 20.156 0.900 1.00 54.31 H new ATOM 539 N ASP A 55 -7.263 19.375 2.738 1.00 74.21 N ATOM 540 CA ASP A 55 -5.833 19.536 2.971 1.00 64.43 C ATOM 541 C ASP A 55 -5.064 18.300 2.515 1.00 73.45 C ATOM 542 O ASP A 55 -5.054 17.276 3.198 1.00 55.34 O ATOM 543 CB ASP A 55 -5.563 19.803 4.452 1.00 14.55 C ATOM 544 CG ASP A 55 -6.096 21.149 4.905 1.00 65.11 C ATOM 545 OD1 ASP A 55 -5.466 22.176 4.577 1.00 43.45 O ATOM 546 OD2 ASP A 55 -7.141 21.175 5.588 1.00 74.22 O ATOM 0 H ASP A 55 -7.847 19.562 3.553 1.00 74.21 H new ATOM 0 HA ASP A 55 -5.489 20.390 2.387 1.00 64.43 H new ATOM 0 HB2 ASP A 55 -6.021 19.015 5.050 1.00 14.55 H new ATOM 0 HB3 ASP A 55 -4.490 19.760 4.636 1.00 14.55 H new ATOM 551 N VAL A 56 -4.422 18.403 1.356 1.00 2.04 N ATOM 552 CA VAL A 56 -3.650 17.293 0.808 1.00 33.13 C ATOM 553 C VAL A 56 -2.359 17.083 1.591 1.00 42.44 C ATOM 554 O VAL A 56 -1.764 16.005 1.551 1.00 53.32 O ATOM 555 CB VAL A 56 -3.307 17.526 -0.675 1.00 31.43 C ATOM 556 CG1 VAL A 56 -2.479 16.372 -1.219 1.00 14.15 C ATOM 557 CG2 VAL A 56 -4.576 17.714 -1.492 1.00 54.40 C ATOM 0 H VAL A 56 -4.421 19.243 0.778 1.00 2.04 H new ATOM 0 HA VAL A 56 -4.272 16.402 0.893 1.00 33.13 H new ATOM 0 HB VAL A 56 -2.713 18.437 -0.754 1.00 31.43 H new ATOM 0 HG11 VAL A 56 -2.246 16.554 -2.268 1.00 14.15 H new ATOM 0 HG12 VAL A 56 -1.553 16.289 -0.651 1.00 14.15 H new ATOM 0 HG13 VAL A 56 -3.044 15.444 -1.129 1.00 14.15 H new ATOM 0 HG21 VAL A 56 -4.315 17.877 -2.538 1.00 54.40 H new ATOM 0 HG22 VAL A 56 -5.198 16.823 -1.408 1.00 54.40 H new ATOM 0 HG23 VAL A 56 -5.126 18.577 -1.116 1.00 54.40 H new ATOM 567 N HIS A 57 -1.929 18.120 2.302 1.00 51.41 N ATOM 568 CA HIS A 57 -0.708 18.050 3.096 1.00 40.15 C ATOM 569 C HIS A 57 -1.012 17.597 4.521 1.00 32.12 C ATOM 570 O HIS A 57 -0.173 17.723 5.415 1.00 2.24 O ATOM 571 CB HIS A 57 -0.009 19.409 3.119 1.00 5.31 C ATOM 572 CG HIS A 57 -0.850 20.506 3.698 1.00 63.24 C ATOM 573 ND1 HIS A 57 -1.306 20.699 4.957 1.00 24.20 N flip ATOM 574 CD2 HIS A 57 -1.320 21.567 2.954 1.00 24.11 C flip ATOM 575 CE1 HIS A 57 -2.034 21.863 4.951 1.00 23.40 C flip ATOM 576 NE2 HIS A 57 -2.027 22.367 3.730 1.00 2.32 N flip ATOM 0 H HIS A 57 -2.408 19.019 2.345 1.00 51.41 H new ATOM 0 HA HIS A 57 -0.046 17.318 2.634 1.00 40.15 H new ATOM 0 HB2 HIS A 57 0.912 19.325 3.696 1.00 5.31 H new ATOM 0 HB3 HIS A 57 0.276 19.679 2.102 1.00 5.31 H new ATOM 0 HD2 HIS A 57 -1.138 21.720 1.900 1.00 24.11 H new ATOM 0 HE1 HIS A 57 -2.532 22.296 5.806 1.00 23.40 H new ATOM 0 HE2 HIS A 57 -2.489 23.228 3.437 1.00 2.32 H new ATOM 584 N PHE A 58 -2.214 17.071 4.726 1.00 2.54 N ATOM 585 CA PHE A 58 -2.629 16.601 6.044 1.00 32.34 C ATOM 586 C PHE A 58 -2.933 15.106 6.017 1.00 21.42 C ATOM 587 O PHE A 58 -3.067 14.470 7.063 1.00 1.22 O ATOM 588 CB PHE A 58 -3.859 17.376 6.520 1.00 44.13 C ATOM 589 CG PHE A 58 -3.673 18.032 7.858 1.00 63.33 C ATOM 590 CD1 PHE A 58 -3.830 17.306 9.028 1.00 34.41 C ATOM 591 CD2 PHE A 58 -3.344 19.374 7.946 1.00 41.43 C ATOM 592 CE1 PHE A 58 -3.659 17.906 10.261 1.00 33.51 C ATOM 593 CE2 PHE A 58 -3.171 19.980 9.176 1.00 24.23 C ATOM 594 CZ PHE A 58 -3.331 19.246 10.335 1.00 25.44 C ATOM 0 H PHE A 58 -2.919 16.959 3.997 1.00 2.54 H new ATOM 0 HA PHE A 58 -1.808 16.774 6.740 1.00 32.34 H new ATOM 0 HB2 PHE A 58 -4.106 18.139 5.782 1.00 44.13 H new ATOM 0 HB3 PHE A 58 -4.709 16.696 6.573 1.00 44.13 H new ATOM 0 HD1 PHE A 58 -4.089 16.259 8.975 1.00 34.41 H new ATOM 0 HD2 PHE A 58 -3.221 19.954 7.043 1.00 41.43 H new ATOM 0 HE1 PHE A 58 -3.782 17.328 11.165 1.00 33.51 H new ATOM 0 HE2 PHE A 58 -2.911 21.027 9.231 1.00 24.23 H new ATOM 0 HZ PHE A 58 -3.200 19.719 11.297 1.00 25.44 H new ATOM 604 N LEU A 59 -3.041 14.552 4.815 1.00 73.52 N ATOM 605 CA LEU A 59 -3.331 13.132 4.650 1.00 21.03 C ATOM 606 C LEU A 59 -2.317 12.278 5.407 1.00 4.40 C ATOM 607 O LEU A 59 -2.630 11.176 5.855 1.00 70.34 O ATOM 608 CB LEU A 59 -3.322 12.757 3.167 1.00 12.42 C ATOM 609 CG LEU A 59 -4.078 13.702 2.232 1.00 71.50 C ATOM 610 CD1 LEU A 59 -4.090 13.154 0.814 1.00 21.32 C ATOM 611 CD2 LEU A 59 -5.499 13.923 2.732 1.00 33.44 C ATOM 0 H LEU A 59 -2.932 15.064 3.940 1.00 73.52 H new ATOM 0 HA LEU A 59 -4.322 12.939 5.061 1.00 21.03 H new ATOM 0 HB2 LEU A 59 -2.286 12.700 2.833 1.00 12.42 H new ATOM 0 HB3 LEU A 59 -3.746 11.758 3.063 1.00 12.42 H new ATOM 0 HG LEU A 59 -3.563 14.663 2.224 1.00 71.50 H new ATOM 0 HD11 LEU A 59 -4.632 13.840 0.163 1.00 21.32 H new ATOM 0 HD12 LEU A 59 -3.066 13.048 0.456 1.00 21.32 H new ATOM 0 HD13 LEU A 59 -4.580 12.181 0.804 1.00 21.32 H new ATOM 0 HD21 LEU A 59 -6.022 14.598 2.055 1.00 33.44 H new ATOM 0 HD22 LEU A 59 -6.024 12.968 2.770 1.00 33.44 H new ATOM 0 HD23 LEU A 59 -5.470 14.361 3.730 1.00 33.44 H new ATOM 623 N GLY A 60 -1.101 12.798 5.546 1.00 54.22 N ATOM 624 CA GLY A 60 -0.061 12.071 6.252 1.00 72.21 C ATOM 625 C GLY A 60 0.139 12.573 7.668 1.00 1.35 C ATOM 626 O GLY A 60 1.169 12.309 8.288 1.00 11.54 O ATOM 0 H GLY A 60 -0.818 13.708 5.183 1.00 54.22 H new ATOM 0 HA2 GLY A 60 -0.316 11.012 6.278 1.00 72.21 H new ATOM 0 HA3 GLY A 60 0.876 12.159 5.703 1.00 72.21 H new ATOM 630 N SER A 61 -0.847 13.303 8.181 1.00 4.14 N ATOM 631 CA SER A 61 -0.772 13.848 9.530 1.00 1.23 C ATOM 632 C SER A 61 -2.041 13.531 10.316 1.00 33.14 C ATOM 633 O SER A 61 -1.983 12.982 11.415 1.00 43.52 O ATOM 634 CB SER A 61 -0.555 15.361 9.480 1.00 13.14 C ATOM 635 OG SER A 61 0.332 15.784 10.502 1.00 63.22 O ATOM 0 H SER A 61 -1.707 13.530 7.682 1.00 4.14 H new ATOM 0 HA SER A 61 0.074 13.383 10.036 1.00 1.23 H new ATOM 0 HB2 SER A 61 -0.153 15.642 8.506 1.00 13.14 H new ATOM 0 HB3 SER A 61 -1.511 15.872 9.590 1.00 13.14 H new ATOM 0 HG SER A 61 0.455 16.755 10.447 1.00 63.22 H new ATOM 641 N ASN A 62 -3.188 13.884 9.743 1.00 31.22 N ATOM 642 CA ASN A 62 -4.473 13.638 10.388 1.00 31.45 C ATOM 643 C ASN A 62 -4.631 12.162 10.739 1.00 73.55 C ATOM 644 O ASN A 62 -3.776 11.340 10.413 1.00 54.32 O ATOM 645 CB ASN A 62 -5.618 14.084 9.477 1.00 13.43 C ATOM 646 CG ASN A 62 -6.569 15.040 10.170 1.00 23.14 C ATOM 647 OD1 ASN A 62 -7.155 14.713 11.201 1.00 61.15 O ATOM 648 ND2 ASN A 62 -6.725 16.231 9.603 1.00 20.24 N ATOM 0 H ASN A 62 -3.253 14.341 8.834 1.00 31.22 H new ATOM 0 HA ASN A 62 -4.506 14.218 11.311 1.00 31.45 H new ATOM 0 HB2 ASN A 62 -5.206 14.565 8.590 1.00 13.43 H new ATOM 0 HB3 ASN A 62 -6.171 13.208 9.138 1.00 13.43 H new ATOM 0 HD21 ASN A 62 -7.351 16.918 10.023 1.00 20.24 H new ATOM 0 HD22 ASN A 62 -6.218 16.459 8.748 1.00 20.24 H new ATOM 655 N VAL A 63 -5.733 11.834 11.406 1.00 25.41 N ATOM 656 CA VAL A 63 -6.006 10.457 11.801 1.00 4.52 C ATOM 657 C VAL A 63 -6.382 9.604 10.595 1.00 61.11 C ATOM 658 O VAL A 63 -5.905 8.479 10.445 1.00 32.03 O ATOM 659 CB VAL A 63 -7.141 10.385 12.840 1.00 61.31 C ATOM 660 CG1 VAL A 63 -8.415 11.003 12.283 1.00 74.22 C ATOM 661 CG2 VAL A 63 -7.380 8.945 13.268 1.00 12.02 C ATOM 0 H VAL A 63 -6.451 12.503 11.684 1.00 25.41 H new ATOM 0 HA VAL A 63 -5.090 10.068 12.247 1.00 4.52 H new ATOM 0 HB VAL A 63 -6.843 10.957 13.719 1.00 61.31 H new ATOM 0 HG11 VAL A 63 -9.206 10.943 13.031 1.00 74.22 H new ATOM 0 HG12 VAL A 63 -8.233 12.048 12.031 1.00 74.22 H new ATOM 0 HG13 VAL A 63 -8.721 10.462 11.388 1.00 74.22 H new ATOM 0 HG21 VAL A 63 -8.185 8.912 14.002 1.00 12.02 H new ATOM 0 HG22 VAL A 63 -7.657 8.348 12.399 1.00 12.02 H new ATOM 0 HG23 VAL A 63 -6.469 8.541 13.710 1.00 12.02 H new ATOM 671 N MET A 64 -7.238 10.147 9.736 1.00 61.20 N ATOM 672 CA MET A 64 -7.676 9.436 8.541 1.00 3.10 C ATOM 673 C MET A 64 -8.018 7.985 8.866 1.00 70.24 C ATOM 674 O MET A 64 -7.528 7.063 8.216 1.00 33.41 O ATOM 675 CB MET A 64 -6.592 9.488 7.464 1.00 12.44 C ATOM 676 CG MET A 64 -6.601 10.772 6.652 1.00 21.14 C ATOM 677 SD MET A 64 -7.024 10.496 4.921 1.00 63.40 S ATOM 678 CE MET A 64 -8.804 10.693 4.970 1.00 12.42 C ATOM 0 H MET A 64 -7.642 11.077 9.845 1.00 61.20 H new ATOM 0 HA MET A 64 -8.574 9.927 8.166 1.00 3.10 H new ATOM 0 HB2 MET A 64 -5.616 9.374 7.937 1.00 12.44 H new ATOM 0 HB3 MET A 64 -6.721 8.641 6.790 1.00 12.44 H new ATOM 0 HG2 MET A 64 -7.315 11.469 7.090 1.00 21.14 H new ATOM 0 HG3 MET A 64 -5.619 11.242 6.712 1.00 21.14 H new ATOM 0 HE1 MET A 64 -9.132 11.255 4.095 1.00 12.42 H new ATOM 0 HE2 MET A 64 -9.279 9.712 4.970 1.00 12.42 H new ATOM 0 HE3 MET A 64 -9.086 11.232 5.874 1.00 12.42 H new ATOM 688 N GLU A 65 -8.861 7.792 9.876 1.00 11.45 N ATOM 689 CA GLU A 65 -9.266 6.453 10.287 1.00 22.43 C ATOM 690 C GLU A 65 -10.571 6.047 9.610 1.00 24.51 C ATOM 691 O GLU A 65 -11.159 6.824 8.856 1.00 55.23 O ATOM 692 CB GLU A 65 -9.425 6.389 11.807 1.00 74.14 C ATOM 693 CG GLU A 65 -8.436 5.455 12.484 1.00 45.31 C ATOM 694 CD GLU A 65 -8.989 4.056 12.674 1.00 75.44 C ATOM 695 OE1 GLU A 65 -9.840 3.870 13.567 1.00 62.30 O ATOM 696 OE2 GLU A 65 -8.570 3.146 11.928 1.00 64.44 O ATOM 0 H GLU A 65 -9.276 8.545 10.424 1.00 11.45 H new ATOM 0 HA GLU A 65 -8.487 5.755 9.981 1.00 22.43 H new ATOM 0 HB2 GLU A 65 -9.306 7.391 12.219 1.00 74.14 H new ATOM 0 HB3 GLU A 65 -10.438 6.065 12.044 1.00 74.14 H new ATOM 0 HG2 GLU A 65 -7.525 5.403 11.888 1.00 45.31 H new ATOM 0 HG3 GLU A 65 -8.159 5.867 13.454 1.00 45.31 H new ATOM 703 N GLU A 66 -11.019 4.827 9.883 1.00 13.11 N ATOM 704 CA GLU A 66 -12.254 4.318 9.299 1.00 23.52 C ATOM 705 C GLU A 66 -13.417 5.267 9.571 1.00 74.04 C ATOM 706 O GLU A 66 -14.189 5.594 8.671 1.00 23.44 O ATOM 707 CB GLU A 66 -12.575 2.929 9.858 1.00 2.44 C ATOM 708 CG GLU A 66 -12.587 2.872 11.375 1.00 3.43 C ATOM 709 CD GLU A 66 -12.534 1.452 11.906 1.00 41.24 C ATOM 710 OE1 GLU A 66 -11.826 0.620 11.302 1.00 43.30 O ATOM 711 OE2 GLU A 66 -13.201 1.174 12.924 1.00 4.50 O ATOM 0 H GLU A 66 -10.545 4.172 10.505 1.00 13.11 H new ATOM 0 HA GLU A 66 -12.111 4.245 8.221 1.00 23.52 H new ATOM 0 HB2 GLU A 66 -13.548 2.612 9.483 1.00 2.44 H new ATOM 0 HB3 GLU A 66 -11.841 2.217 9.482 1.00 2.44 H new ATOM 0 HG2 GLU A 66 -11.737 3.433 11.763 1.00 3.43 H new ATOM 0 HG3 GLU A 66 -13.487 3.361 11.746 1.00 3.43 H new ATOM 718 N GLN A 67 -13.534 5.706 10.821 1.00 72.24 N ATOM 719 CA GLN A 67 -14.604 6.618 11.212 1.00 45.32 C ATOM 720 C GLN A 67 -14.428 7.980 10.547 1.00 64.44 C ATOM 721 O GLN A 67 -15.395 8.585 10.086 1.00 22.22 O ATOM 722 CB GLN A 67 -14.633 6.779 12.733 1.00 34.34 C ATOM 723 CG GLN A 67 -15.994 6.500 13.348 1.00 20.25 C ATOM 724 CD GLN A 67 -16.059 5.148 14.033 1.00 13.13 C ATOM 725 OE1 GLN A 67 -15.769 5.029 15.224 1.00 43.45 O ATOM 726 NE2 GLN A 67 -16.439 4.121 13.284 1.00 40.24 N ATOM 0 H GLN A 67 -12.903 5.446 11.579 1.00 72.24 H new ATOM 0 HA GLN A 67 -15.551 6.192 10.880 1.00 45.32 H new ATOM 0 HB2 GLN A 67 -13.899 6.106 13.175 1.00 34.34 H new ATOM 0 HB3 GLN A 67 -14.329 7.794 12.988 1.00 34.34 H new ATOM 0 HG2 GLN A 67 -16.229 7.281 14.071 1.00 20.25 H new ATOM 0 HG3 GLN A 67 -16.756 6.546 12.570 1.00 20.25 H new ATOM 0 HE21 GLN A 67 -16.670 4.265 12.301 1.00 40.24 H new ATOM 0 HE22 GLN A 67 -16.500 3.188 13.691 1.00 40.24 H new ATOM 735 N ASP A 68 -13.189 8.456 10.504 1.00 4.04 N ATOM 736 CA ASP A 68 -12.886 9.747 9.895 1.00 33.33 C ATOM 737 C ASP A 68 -13.471 9.834 8.489 1.00 4.50 C ATOM 738 O ASP A 68 -13.993 10.874 8.086 1.00 73.34 O ATOM 739 CB ASP A 68 -11.374 9.970 9.847 1.00 2.30 C ATOM 740 CG ASP A 68 -11.002 11.435 9.953 1.00 73.53 C ATOM 741 OD1 ASP A 68 -11.915 12.268 10.137 1.00 32.30 O ATOM 742 OD2 ASP A 68 -9.798 11.750 9.853 1.00 64.33 O ATOM 0 H ASP A 68 -12.378 7.968 10.883 1.00 4.04 H new ATOM 0 HA ASP A 68 -13.340 10.526 10.507 1.00 33.33 H new ATOM 0 HB2 ASP A 68 -10.902 9.419 10.660 1.00 2.30 H new ATOM 0 HB3 ASP A 68 -10.979 9.564 8.916 1.00 2.30 H new ATOM 747 N LEU A 69 -13.379 8.737 7.746 1.00 54.14 N ATOM 748 CA LEU A 69 -13.898 8.690 6.384 1.00 21.05 C ATOM 749 C LEU A 69 -15.422 8.628 6.383 1.00 72.33 C ATOM 750 O LEU A 69 -16.071 9.100 5.449 1.00 32.02 O ATOM 751 CB LEU A 69 -13.328 7.480 5.641 1.00 63.04 C ATOM 752 CG LEU A 69 -11.823 7.248 5.791 1.00 52.11 C ATOM 753 CD1 LEU A 69 -11.541 5.803 6.169 1.00 43.12 C ATOM 754 CD2 LEU A 69 -11.096 7.617 4.505 1.00 20.54 C ATOM 0 H LEU A 69 -12.950 7.868 8.064 1.00 54.14 H new ATOM 0 HA LEU A 69 -13.589 9.602 5.873 1.00 21.05 H new ATOM 0 HB2 LEU A 69 -13.849 6.588 5.987 1.00 63.04 H new ATOM 0 HB3 LEU A 69 -13.555 7.590 4.581 1.00 63.04 H new ATOM 0 HG LEU A 69 -11.453 7.890 6.591 1.00 52.11 H new ATOM 0 HD11 LEU A 69 -10.466 5.657 6.271 1.00 43.12 H new ATOM 0 HD12 LEU A 69 -12.030 5.572 7.115 1.00 43.12 H new ATOM 0 HD13 LEU A 69 -11.925 5.142 5.392 1.00 43.12 H new ATOM 0 HD21 LEU A 69 -10.027 7.446 4.630 1.00 20.54 H new ATOM 0 HD22 LEU A 69 -11.469 7.001 3.687 1.00 20.54 H new ATOM 0 HD23 LEU A 69 -11.271 8.668 4.277 1.00 20.54 H new ATOM 766 N ARG A 70 -15.986 8.046 7.436 1.00 23.24 N ATOM 767 CA ARG A 70 -17.434 7.924 7.558 1.00 72.12 C ATOM 768 C ARG A 70 -18.060 9.258 7.956 1.00 55.23 C ATOM 769 O ARG A 70 -19.137 9.615 7.482 1.00 53.31 O ATOM 770 CB ARG A 70 -17.792 6.852 8.588 1.00 3.23 C ATOM 771 CG ARG A 70 -19.272 6.510 8.621 1.00 42.20 C ATOM 772 CD ARG A 70 -19.496 5.007 8.687 1.00 62.45 C ATOM 773 NE ARG A 70 -20.722 4.606 8.002 1.00 4.14 N ATOM 774 CZ ARG A 70 -21.087 3.341 7.831 1.00 70.41 C ATOM 775 NH1 ARG A 70 -20.325 2.358 8.292 1.00 24.21 N ATOM 776 NH2 ARG A 70 -22.218 3.055 7.196 1.00 34.32 N ATOM 0 H ARG A 70 -15.462 7.651 8.217 1.00 23.24 H new ATOM 0 HA ARG A 70 -17.832 7.631 6.587 1.00 72.12 H new ATOM 0 HB2 ARG A 70 -17.223 5.948 8.371 1.00 3.23 H new ATOM 0 HB3 ARG A 70 -17.484 7.193 9.577 1.00 3.23 H new ATOM 0 HG2 ARG A 70 -19.737 6.986 9.484 1.00 42.20 H new ATOM 0 HG3 ARG A 70 -19.759 6.913 7.733 1.00 42.20 H new ATOM 0 HD2 ARG A 70 -18.646 4.494 8.238 1.00 62.45 H new ATOM 0 HD3 ARG A 70 -19.544 4.693 9.730 1.00 62.45 H new ATOM 0 HE ARG A 70 -21.331 5.337 7.635 1.00 4.14 H new ATOM 0 HH11 ARG A 70 -19.455 2.573 8.780 1.00 24.21 H new ATOM 0 HH12 ARG A 70 -20.609 1.387 8.159 1.00 24.21 H new ATOM 0 HH21 ARG A 70 -22.807 3.808 6.839 1.00 34.32 H new ATOM 0 HH22 ARG A 70 -22.498 2.083 7.065 1.00 34.32 H new ATOM 790 N ASP A 71 -17.377 9.987 8.832 1.00 53.33 N ATOM 791 CA ASP A 71 -17.866 11.282 9.294 1.00 60.01 C ATOM 792 C ASP A 71 -17.954 12.274 8.139 1.00 72.41 C ATOM 793 O ASP A 71 -18.865 13.101 8.087 1.00 71.35 O ATOM 794 CB ASP A 71 -16.951 11.834 10.389 1.00 14.22 C ATOM 795 CG ASP A 71 -17.633 12.893 11.233 1.00 62.44 C ATOM 796 OD1 ASP A 71 -18.849 13.110 11.043 1.00 72.31 O ATOM 797 OD2 ASP A 71 -16.953 13.504 12.083 1.00 31.13 O ATOM 0 H ASP A 71 -16.484 9.704 9.236 1.00 53.33 H new ATOM 0 HA ASP A 71 -18.866 11.141 9.703 1.00 60.01 H new ATOM 0 HB2 ASP A 71 -16.624 11.017 11.031 1.00 14.22 H new ATOM 0 HB3 ASP A 71 -16.057 12.258 9.932 1.00 14.22 H new ATOM 802 N ILE A 72 -17.002 12.186 7.217 1.00 1.12 N ATOM 803 CA ILE A 72 -16.973 13.076 6.062 1.00 75.31 C ATOM 804 C ILE A 72 -18.002 12.657 5.019 1.00 44.42 C ATOM 805 O ILE A 72 -18.525 13.489 4.278 1.00 12.52 O ATOM 806 CB ILE A 72 -15.578 13.105 5.409 1.00 24.03 C ATOM 807 CG1 ILE A 72 -15.149 11.691 5.010 1.00 55.23 C ATOM 808 CG2 ILE A 72 -14.562 13.725 6.356 1.00 63.04 C ATOM 809 CD1 ILE A 72 -13.848 11.649 4.240 1.00 0.34 C ATOM 0 H ILE A 72 -16.241 11.508 7.247 1.00 1.12 H new ATOM 0 HA ILE A 72 -17.215 14.074 6.426 1.00 75.31 H new ATOM 0 HB ILE A 72 -15.627 13.718 4.509 1.00 24.03 H new ATOM 0 HG12 ILE A 72 -15.049 11.083 5.909 1.00 55.23 H new ATOM 0 HG13 ILE A 72 -15.935 11.239 4.405 1.00 55.23 H new ATOM 0 HG21 ILE A 72 -13.582 13.738 5.880 1.00 63.04 H new ATOM 0 HG22 ILE A 72 -14.863 14.745 6.595 1.00 63.04 H new ATOM 0 HG23 ILE A 72 -14.512 13.137 7.272 1.00 63.04 H new ATOM 0 HD11 ILE A 72 -13.606 10.616 3.991 1.00 0.34 H new ATOM 0 HD12 ILE A 72 -13.949 12.230 3.323 1.00 0.34 H new ATOM 0 HD13 ILE A 72 -13.050 12.071 4.851 1.00 0.34 H new ATOM 821 N GLY A 73 -18.292 11.360 4.968 1.00 1.12 N ATOM 822 CA GLY A 73 -19.260 10.853 4.013 1.00 1.33 C ATOM 823 C GLY A 73 -18.904 9.469 3.507 1.00 11.10 C ATOM 824 O GLY A 73 -19.781 8.627 3.314 1.00 73.00 O ATOM 0 H GLY A 73 -17.874 10.652 5.571 1.00 1.12 H new ATOM 0 HA2 GLY A 73 -20.245 10.824 4.479 1.00 1.33 H new ATOM 0 HA3 GLY A 73 -19.327 11.539 3.169 1.00 1.33 H new ATOM 828 N ILE A 74 -17.615 9.234 3.288 1.00 51.04 N ATOM 829 CA ILE A 74 -17.147 7.943 2.800 1.00 31.22 C ATOM 830 C ILE A 74 -17.450 6.834 3.801 1.00 75.21 C ATOM 831 O ILE A 74 -16.759 6.686 4.809 1.00 30.33 O ATOM 832 CB ILE A 74 -15.632 7.963 2.517 1.00 44.54 C ATOM 833 CG1 ILE A 74 -15.280 9.132 1.594 1.00 61.11 C ATOM 834 CG2 ILE A 74 -15.190 6.644 1.904 1.00 22.03 C ATOM 835 CD1 ILE A 74 -13.792 9.309 1.385 1.00 70.13 C ATOM 0 H ILE A 74 -16.876 9.921 3.441 1.00 51.04 H new ATOM 0 HA ILE A 74 -17.680 7.746 1.870 1.00 31.22 H new ATOM 0 HB ILE A 74 -15.102 8.097 3.460 1.00 44.54 H new ATOM 0 HG12 ILE A 74 -15.759 8.978 0.627 1.00 61.11 H new ATOM 0 HG13 ILE A 74 -15.692 10.051 2.011 1.00 61.11 H new ATOM 0 HG21 ILE A 74 -14.118 6.674 1.710 1.00 22.03 H new ATOM 0 HG22 ILE A 74 -15.411 5.830 2.594 1.00 22.03 H new ATOM 0 HG23 ILE A 74 -15.724 6.481 0.968 1.00 22.03 H new ATOM 0 HD11 ILE A 74 -13.616 10.155 0.721 1.00 70.13 H new ATOM 0 HD12 ILE A 74 -13.309 9.494 2.345 1.00 70.13 H new ATOM 0 HD13 ILE A 74 -13.377 8.405 0.939 1.00 70.13 H new ATOM 847 N SER A 75 -18.489 6.055 3.516 1.00 25.45 N ATOM 848 CA SER A 75 -18.886 4.958 4.392 1.00 13.40 C ATOM 849 C SER A 75 -18.738 3.616 3.684 1.00 74.40 C ATOM 850 O SER A 75 -18.974 2.562 4.272 1.00 20.24 O ATOM 851 CB SER A 75 -20.332 5.147 4.855 1.00 21.25 C ATOM 852 OG SER A 75 -21.154 5.596 3.792 1.00 33.10 O ATOM 0 H SER A 75 -19.071 6.163 2.685 1.00 25.45 H new ATOM 0 HA SER A 75 -18.229 4.963 5.262 1.00 13.40 H new ATOM 0 HB2 SER A 75 -20.718 4.205 5.245 1.00 21.25 H new ATOM 0 HB3 SER A 75 -20.364 5.867 5.673 1.00 21.25 H new ATOM 0 HG SER A 75 -22.073 5.707 4.114 1.00 33.10 H new ATOM 858 N ASP A 76 -18.346 3.663 2.415 1.00 53.52 N ATOM 859 CA ASP A 76 -18.165 2.451 1.625 1.00 32.34 C ATOM 860 C ASP A 76 -16.817 1.803 1.925 1.00 34.05 C ATOM 861 O ASP A 76 -15.844 2.470 2.276 1.00 20.20 O ATOM 862 CB ASP A 76 -18.270 2.769 0.133 1.00 33.23 C ATOM 863 CG ASP A 76 -19.619 2.389 -0.447 1.00 62.33 C ATOM 864 OD1 ASP A 76 -20.584 2.254 0.334 1.00 10.22 O ATOM 865 OD2 ASP A 76 -19.710 2.229 -1.682 1.00 35.40 O ATOM 0 H ASP A 76 -18.148 4.528 1.912 1.00 53.52 H new ATOM 0 HA ASP A 76 -18.954 1.749 1.896 1.00 32.34 H new ATOM 0 HB2 ASP A 76 -18.099 3.834 -0.021 1.00 33.23 H new ATOM 0 HB3 ASP A 76 -17.484 2.238 -0.405 1.00 33.23 H new ATOM 870 N PRO A 77 -16.757 0.470 1.786 1.00 11.41 N ATOM 871 CA PRO A 77 -15.534 -0.298 2.039 1.00 74.34 C ATOM 872 C PRO A 77 -14.461 -0.041 0.986 1.00 3.05 C ATOM 873 O PRO A 77 -13.297 0.183 1.316 1.00 54.31 O ATOM 874 CB PRO A 77 -16.009 -1.751 1.974 1.00 62.34 C ATOM 875 CG PRO A 77 -17.221 -1.717 1.110 1.00 3.44 C ATOM 876 CD PRO A 77 -17.878 -0.389 1.371 1.00 12.32 C ATOM 0 HA PRO A 77 -15.071 -0.028 2.988 1.00 74.34 H new ATOM 0 HB2 PRO A 77 -15.241 -2.400 1.553 1.00 62.34 H new ATOM 0 HB3 PRO A 77 -16.242 -2.136 2.967 1.00 62.34 H new ATOM 0 HG2 PRO A 77 -16.954 -1.820 0.058 1.00 3.44 H new ATOM 0 HG3 PRO A 77 -17.895 -2.540 1.350 1.00 3.44 H new ATOM 0 HD2 PRO A 77 -18.372 -0.003 0.479 1.00 12.32 H new ATOM 0 HD3 PRO A 77 -18.638 -0.462 2.149 1.00 12.32 H new ATOM 884 N GLN A 78 -14.861 -0.075 -0.281 1.00 22.03 N ATOM 885 CA GLN A 78 -13.932 0.154 -1.381 1.00 20.20 C ATOM 886 C GLN A 78 -13.547 1.627 -1.471 1.00 31.22 C ATOM 887 O GLN A 78 -12.652 2.000 -2.231 1.00 34.23 O ATOM 888 CB GLN A 78 -14.550 -0.306 -2.703 1.00 23.11 C ATOM 889 CG GLN A 78 -15.919 0.296 -2.976 1.00 52.33 C ATOM 890 CD GLN A 78 -16.071 0.773 -4.406 1.00 11.41 C ATOM 891 OE1 GLN A 78 -15.147 1.349 -4.983 1.00 41.05 O ATOM 892 NE2 GLN A 78 -17.241 0.536 -4.989 1.00 41.45 N ATOM 0 H GLN A 78 -15.821 -0.259 -0.571 1.00 22.03 H new ATOM 0 HA GLN A 78 -13.030 -0.427 -1.188 1.00 20.20 H new ATOM 0 HB2 GLN A 78 -13.877 -0.044 -3.520 1.00 23.11 H new ATOM 0 HB3 GLN A 78 -14.635 -1.393 -2.696 1.00 23.11 H new ATOM 0 HG2 GLN A 78 -16.688 -0.446 -2.761 1.00 52.33 H new ATOM 0 HG3 GLN A 78 -16.086 1.133 -2.298 1.00 52.33 H new ATOM 0 HE21 GLN A 78 -17.979 0.056 -4.474 1.00 41.45 H new ATOM 0 HE22 GLN A 78 -17.401 0.834 -5.951 1.00 41.45 H new ATOM 901 N HIS A 79 -14.230 2.460 -0.693 1.00 40.31 N ATOM 902 CA HIS A 79 -13.960 3.894 -0.685 1.00 53.12 C ATOM 903 C HIS A 79 -13.209 4.298 0.580 1.00 14.42 C ATOM 904 O HIS A 79 -12.593 5.363 0.635 1.00 71.44 O ATOM 905 CB HIS A 79 -15.266 4.680 -0.790 1.00 4.55 C ATOM 906 CG HIS A 79 -15.997 4.459 -2.080 1.00 33.05 C ATOM 907 ND1 HIS A 79 -17.149 5.136 -2.417 1.00 23.33 N ATOM 908 CD2 HIS A 79 -15.730 3.632 -3.117 1.00 44.31 C ATOM 909 CE1 HIS A 79 -17.562 4.733 -3.605 1.00 34.04 C ATOM 910 NE2 HIS A 79 -16.718 3.820 -4.051 1.00 70.41 N ATOM 0 H HIS A 79 -14.974 2.167 -0.060 1.00 40.31 H new ATOM 0 HA HIS A 79 -13.335 4.126 -1.547 1.00 53.12 H new ATOM 0 HB2 HIS A 79 -15.916 4.401 0.039 1.00 4.55 H new ATOM 0 HB3 HIS A 79 -15.050 5.743 -0.682 1.00 4.55 H new ATOM 0 HD2 HIS A 79 -14.895 2.951 -3.195 1.00 44.31 H new ATOM 0 HE1 HIS A 79 -18.440 5.089 -4.123 1.00 34.04 H new ATOM 0 HE2 HIS A 79 -16.789 3.334 -4.945 1.00 70.41 H new ATOM 918 N ARG A 80 -13.267 3.442 1.596 1.00 4.22 N ATOM 919 CA ARG A 80 -12.594 3.711 2.861 1.00 30.13 C ATOM 920 C ARG A 80 -11.162 3.185 2.838 1.00 13.34 C ATOM 921 O ARG A 80 -10.234 3.863 3.280 1.00 23.11 O ATOM 922 CB ARG A 80 -13.364 3.074 4.018 1.00 5.54 C ATOM 923 CG ARG A 80 -14.171 4.070 4.835 1.00 32.10 C ATOM 924 CD ARG A 80 -14.389 3.576 6.257 1.00 61.34 C ATOM 925 NE ARG A 80 -15.006 2.253 6.287 1.00 63.42 N ATOM 926 CZ ARG A 80 -15.668 1.774 7.336 1.00 71.04 C ATOM 927 NH1 ARG A 80 -15.800 2.508 8.432 1.00 64.32 N ATOM 928 NH2 ARG A 80 -16.201 0.560 7.287 1.00 51.11 N ATOM 0 H ARG A 80 -13.773 2.557 1.567 1.00 4.22 H new ATOM 0 HA ARG A 80 -12.564 4.791 3.005 1.00 30.13 H new ATOM 0 HB2 ARG A 80 -14.036 2.314 3.621 1.00 5.54 H new ATOM 0 HB3 ARG A 80 -12.659 2.564 4.675 1.00 5.54 H new ATOM 0 HG2 ARG A 80 -13.653 5.029 4.857 1.00 32.10 H new ATOM 0 HG3 ARG A 80 -15.135 4.239 4.356 1.00 32.10 H new ATOM 0 HD2 ARG A 80 -13.433 3.542 6.780 1.00 61.34 H new ATOM 0 HD3 ARG A 80 -15.021 4.283 6.794 1.00 61.34 H new ATOM 0 HE ARG A 80 -14.925 1.664 5.458 1.00 63.42 H new ATOM 0 HH11 ARG A 80 -15.393 3.443 8.472 1.00 64.32 H new ATOM 0 HH12 ARG A 80 -16.308 2.138 9.235 1.00 64.32 H new ATOM 0 HH21 ARG A 80 -16.103 -0.006 6.444 1.00 51.11 H new ATOM 0 HH22 ARG A 80 -16.709 0.193 8.092 1.00 51.11 H new ATOM 942 N ARG A 81 -10.990 1.974 2.320 1.00 52.33 N ATOM 943 CA ARG A 81 -9.672 1.356 2.241 1.00 13.14 C ATOM 944 C ARG A 81 -8.819 2.030 1.170 1.00 31.35 C ATOM 945 O ARG A 81 -7.599 2.134 1.306 1.00 21.33 O ATOM 946 CB ARG A 81 -9.802 -0.138 1.939 1.00 64.45 C ATOM 947 CG ARG A 81 -8.544 -0.934 2.247 1.00 51.20 C ATOM 948 CD ARG A 81 -8.731 -1.820 3.468 1.00 20.30 C ATOM 949 NE ARG A 81 -7.945 -3.048 3.379 1.00 44.34 N ATOM 950 CZ ARG A 81 -6.634 -3.098 3.592 1.00 62.31 C ATOM 951 NH1 ARG A 81 -5.968 -1.997 3.905 1.00 63.52 N ATOM 952 NH2 ARG A 81 -5.989 -4.254 3.492 1.00 72.44 N ATOM 0 H ARG A 81 -11.747 1.401 1.948 1.00 52.33 H new ATOM 0 HA ARG A 81 -9.181 1.483 3.206 1.00 13.14 H new ATOM 0 HB2 ARG A 81 -10.631 -0.546 2.518 1.00 64.45 H new ATOM 0 HB3 ARG A 81 -10.054 -0.267 0.886 1.00 64.45 H new ATOM 0 HG2 ARG A 81 -8.282 -1.549 1.386 1.00 51.20 H new ATOM 0 HG3 ARG A 81 -7.712 -0.251 2.416 1.00 51.20 H new ATOM 0 HD2 ARG A 81 -8.443 -1.269 4.363 1.00 20.30 H new ATOM 0 HD3 ARG A 81 -9.786 -2.072 3.575 1.00 20.30 H new ATOM 0 HE ARG A 81 -8.428 -3.914 3.140 1.00 44.34 H new ATOM 0 HH11 ARG A 81 -6.461 -1.108 3.983 1.00 63.52 H new ATOM 0 HH12 ARG A 81 -4.962 -2.038 4.068 1.00 63.52 H new ATOM 0 HH21 ARG A 81 -6.500 -5.104 3.252 1.00 72.44 H new ATOM 0 HH22 ARG A 81 -4.983 -4.292 3.655 1.00 72.44 H new ATOM 966 N LYS A 82 -9.469 2.484 0.103 1.00 13.53 N ATOM 967 CA LYS A 82 -8.771 3.148 -0.992 1.00 64.41 C ATOM 968 C LYS A 82 -8.258 4.518 -0.559 1.00 20.04 C ATOM 969 O LYS A 82 -7.110 4.875 -0.829 1.00 33.00 O ATOM 970 CB LYS A 82 -9.701 3.298 -2.198 1.00 4.21 C ATOM 971 CG LYS A 82 -8.981 3.218 -3.534 1.00 41.51 C ATOM 972 CD LYS A 82 -9.878 2.639 -4.616 1.00 45.43 C ATOM 973 CE LYS A 82 -9.366 1.293 -5.102 1.00 33.41 C ATOM 974 NZ LYS A 82 -8.220 1.442 -6.041 1.00 53.50 N ATOM 0 H LYS A 82 -10.478 2.404 -0.027 1.00 13.53 H new ATOM 0 HA LYS A 82 -7.917 2.532 -1.273 1.00 64.41 H new ATOM 0 HB2 LYS A 82 -10.463 2.520 -2.158 1.00 4.21 H new ATOM 0 HB3 LYS A 82 -10.219 4.255 -2.130 1.00 4.21 H new ATOM 0 HG2 LYS A 82 -8.648 4.213 -3.829 1.00 41.51 H new ATOM 0 HG3 LYS A 82 -8.088 2.601 -3.431 1.00 41.51 H new ATOM 0 HD2 LYS A 82 -10.891 2.526 -4.229 1.00 45.43 H new ATOM 0 HD3 LYS A 82 -9.933 3.333 -5.455 1.00 45.43 H new ATOM 0 HE2 LYS A 82 -9.059 0.691 -4.247 1.00 33.41 H new ATOM 0 HE3 LYS A 82 -10.174 0.754 -5.597 1.00 33.41 H new ATOM 0 HZ1 LYS A 82 -7.900 0.502 -6.350 1.00 53.50 H new ATOM 0 HZ2 LYS A 82 -8.520 1.995 -6.869 1.00 53.50 H new ATOM 0 HZ3 LYS A 82 -7.439 1.933 -5.561 1.00 53.50 H new ATOM 988 N LEU A 83 -9.112 5.278 0.116 1.00 25.51 N ATOM 989 CA LEU A 83 -8.743 6.608 0.589 1.00 70.13 C ATOM 990 C LEU A 83 -7.688 6.524 1.687 1.00 75.12 C ATOM 991 O LEU A 83 -6.962 7.485 1.941 1.00 34.51 O ATOM 992 CB LEU A 83 -9.978 7.347 1.108 1.00 44.33 C ATOM 993 CG LEU A 83 -10.020 8.853 0.846 1.00 35.54 C ATOM 994 CD1 LEU A 83 -11.042 9.179 -0.232 1.00 35.52 C ATOM 995 CD2 LEU A 83 -10.334 9.609 2.129 1.00 61.21 C ATOM 0 H LEU A 83 -10.065 4.997 0.348 1.00 25.51 H new ATOM 0 HA LEU A 83 -8.322 7.161 -0.251 1.00 70.13 H new ATOM 0 HB2 LEU A 83 -10.862 6.896 0.658 1.00 44.33 H new ATOM 0 HB3 LEU A 83 -10.049 7.184 2.183 1.00 44.33 H new ATOM 0 HG LEU A 83 -9.038 9.169 0.493 1.00 35.54 H new ATOM 0 HD11 LEU A 83 -11.058 10.255 -0.405 1.00 35.52 H new ATOM 0 HD12 LEU A 83 -10.772 8.667 -1.156 1.00 35.52 H new ATOM 0 HD13 LEU A 83 -12.029 8.849 0.091 1.00 35.52 H new ATOM 0 HD21 LEU A 83 -10.360 10.679 1.924 1.00 61.21 H new ATOM 0 HD22 LEU A 83 -11.303 9.289 2.512 1.00 61.21 H new ATOM 0 HD23 LEU A 83 -9.564 9.401 2.872 1.00 61.21 H new ATOM 1007 N LEU A 84 -7.608 5.367 2.334 1.00 52.43 N ATOM 1008 CA LEU A 84 -6.639 5.154 3.405 1.00 3.44 C ATOM 1009 C LEU A 84 -5.321 4.626 2.848 1.00 72.44 C ATOM 1010 O LEU A 84 -4.257 4.862 3.419 1.00 40.35 O ATOM 1011 CB LEU A 84 -7.198 4.176 4.438 1.00 62.31 C ATOM 1012 CG LEU A 84 -7.626 4.784 5.775 1.00 2.22 C ATOM 1013 CD1 LEU A 84 -8.424 6.059 5.551 1.00 61.53 C ATOM 1014 CD2 LEU A 84 -8.435 3.781 6.583 1.00 42.04 C ATOM 0 H LEU A 84 -8.202 4.562 2.136 1.00 52.43 H new ATOM 0 HA LEU A 84 -6.450 6.113 3.888 1.00 3.44 H new ATOM 0 HB2 LEU A 84 -8.058 3.669 4.001 1.00 62.31 H new ATOM 0 HB3 LEU A 84 -6.443 3.414 4.633 1.00 62.31 H new ATOM 0 HG LEU A 84 -6.729 5.036 6.341 1.00 2.22 H new ATOM 0 HD11 LEU A 84 -8.720 6.477 6.513 1.00 61.53 H new ATOM 0 HD12 LEU A 84 -7.811 6.783 5.014 1.00 61.53 H new ATOM 0 HD13 LEU A 84 -9.315 5.833 4.965 1.00 61.53 H new ATOM 0 HD21 LEU A 84 -8.731 4.231 7.531 1.00 42.04 H new ATOM 0 HD22 LEU A 84 -9.326 3.496 6.023 1.00 42.04 H new ATOM 0 HD23 LEU A 84 -7.829 2.896 6.775 1.00 42.04 H new ATOM 1026 N GLN A 85 -5.401 3.910 1.731 1.00 74.24 N ATOM 1027 CA GLN A 85 -4.213 3.349 1.097 1.00 44.01 C ATOM 1028 C GLN A 85 -3.489 4.405 0.267 1.00 32.52 C ATOM 1029 O GLN A 85 -2.262 4.491 0.289 1.00 55.32 O ATOM 1030 CB GLN A 85 -4.593 2.160 0.214 1.00 61.43 C ATOM 1031 CG GLN A 85 -3.493 1.119 0.086 1.00 71.24 C ATOM 1032 CD GLN A 85 -3.512 0.410 -1.253 1.00 43.33 C ATOM 1033 OE1 GLN A 85 -4.385 -0.418 -1.516 1.00 34.44 O ATOM 1034 NE2 GLN A 85 -2.550 0.731 -2.108 1.00 23.34 N ATOM 0 H GLN A 85 -6.275 3.705 1.247 1.00 74.24 H new ATOM 0 HA GLN A 85 -3.540 3.007 1.883 1.00 44.01 H new ATOM 0 HB2 GLN A 85 -5.485 1.685 0.623 1.00 61.43 H new ATOM 0 HB3 GLN A 85 -4.853 2.525 -0.780 1.00 61.43 H new ATOM 0 HG2 GLN A 85 -2.525 1.601 0.224 1.00 71.24 H new ATOM 0 HG3 GLN A 85 -3.600 0.384 0.883 1.00 71.24 H new ATOM 0 HE21 GLN A 85 -1.847 1.423 -1.848 1.00 23.34 H new ATOM 0 HE22 GLN A 85 -2.514 0.286 -3.025 1.00 23.34 H new ATOM 1043 N ALA A 86 -4.259 5.204 -0.465 1.00 13.42 N ATOM 1044 CA ALA A 86 -3.691 6.254 -1.301 1.00 23.11 C ATOM 1045 C ALA A 86 -3.233 7.440 -0.458 1.00 41.35 C ATOM 1046 O ALA A 86 -2.437 8.263 -0.908 1.00 54.52 O ATOM 1047 CB ALA A 86 -4.704 6.704 -2.343 1.00 11.45 C ATOM 0 H ALA A 86 -5.277 5.144 -0.496 1.00 13.42 H new ATOM 0 HA ALA A 86 -2.818 5.846 -1.811 1.00 23.11 H new ATOM 0 HB1 ALA A 86 -4.267 7.489 -2.961 1.00 11.45 H new ATOM 0 HB2 ALA A 86 -4.979 5.858 -2.972 1.00 11.45 H new ATOM 0 HB3 ALA A 86 -5.593 7.089 -1.844 1.00 11.45 H new ATOM 1053 N ALA A 87 -3.742 7.521 0.766 1.00 50.32 N ATOM 1054 CA ALA A 87 -3.385 8.606 1.672 1.00 1.44 C ATOM 1055 C ALA A 87 -2.098 8.289 2.426 1.00 72.32 C ATOM 1056 O ALA A 87 -1.236 9.153 2.592 1.00 20.43 O ATOM 1057 CB ALA A 87 -4.520 8.872 2.650 1.00 23.42 C ATOM 0 H ALA A 87 -4.403 6.848 1.154 1.00 50.32 H new ATOM 0 HA ALA A 87 -3.216 9.503 1.077 1.00 1.44 H new ATOM 0 HB1 ALA A 87 -4.240 9.684 3.320 1.00 23.42 H new ATOM 0 HB2 ALA A 87 -5.418 9.150 2.098 1.00 23.42 H new ATOM 0 HB3 ALA A 87 -4.716 7.972 3.233 1.00 23.42 H new ATOM 1063 N ARG A 88 -1.974 7.047 2.881 1.00 40.04 N ATOM 1064 CA ARG A 88 -0.792 6.618 3.620 1.00 15.24 C ATOM 1065 C ARG A 88 0.390 6.405 2.679 1.00 1.23 C ATOM 1066 O ARG A 88 1.546 6.433 3.101 1.00 31.43 O ATOM 1067 CB ARG A 88 -1.085 5.328 4.388 1.00 34.33 C ATOM 1068 CG ARG A 88 -1.173 5.521 5.893 1.00 20.20 C ATOM 1069 CD ARG A 88 -2.455 4.929 6.456 1.00 33.11 C ATOM 1070 NE ARG A 88 -2.916 5.649 7.641 1.00 14.11 N ATOM 1071 CZ ARG A 88 -3.856 5.190 8.459 1.00 23.21 C ATOM 1072 NH1 ARG A 88 -4.432 4.019 8.224 1.00 42.15 N ATOM 1073 NH2 ARG A 88 -4.221 5.903 9.517 1.00 35.20 N ATOM 0 H ARG A 88 -2.677 6.320 2.751 1.00 40.04 H new ATOM 0 HA ARG A 88 -0.533 7.404 4.329 1.00 15.24 H new ATOM 0 HB2 ARG A 88 -2.024 4.907 4.029 1.00 34.33 H new ATOM 0 HB3 ARG A 88 -0.304 4.600 4.169 1.00 34.33 H new ATOM 0 HG2 ARG A 88 -0.313 5.052 6.372 1.00 20.20 H new ATOM 0 HG3 ARG A 88 -1.128 6.584 6.128 1.00 20.20 H new ATOM 0 HD2 ARG A 88 -3.232 4.954 5.692 1.00 33.11 H new ATOM 0 HD3 ARG A 88 -2.290 3.882 6.709 1.00 33.11 H new ATOM 0 HE ARG A 88 -2.493 6.553 7.851 1.00 14.11 H new ATOM 0 HH11 ARG A 88 -4.153 3.467 7.413 1.00 42.15 H new ATOM 0 HH12 ARG A 88 -5.154 3.670 8.855 1.00 42.15 H new ATOM 0 HH21 ARG A 88 -3.780 6.804 9.702 1.00 35.20 H new ATOM 0 HH22 ARG A 88 -4.943 5.550 10.145 1.00 35.20 H new ATOM 1087 N SER A 89 0.090 6.194 1.401 1.00 60.43 N ATOM 1088 CA SER A 89 1.128 5.972 0.400 1.00 31.34 C ATOM 1089 C SER A 89 1.894 7.260 0.116 1.00 64.31 C ATOM 1090 O SER A 89 2.924 7.249 -0.559 1.00 22.54 O ATOM 1091 CB SER A 89 0.512 5.437 -0.894 1.00 41.01 C ATOM 1092 OG SER A 89 -0.547 6.268 -1.337 1.00 40.14 O ATOM 0 H SER A 89 -0.862 6.172 1.035 1.00 60.43 H new ATOM 0 HA SER A 89 1.826 5.234 0.795 1.00 31.34 H new ATOM 0 HB2 SER A 89 1.278 5.376 -1.667 1.00 41.01 H new ATOM 0 HB3 SER A 89 0.141 4.425 -0.732 1.00 41.01 H new ATOM 0 HG SER A 89 -0.710 6.110 -2.290 1.00 40.14 H new