USER MOD reduce.3.24.130724 H: found=0, std=0, add=424, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 425 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 77 ASN : amide:sc= -0.308 X(o=-0.34,f=-0.31) USER MOD Set 1.2: A 78 THR OG1 : rot 43:sc= -0.0299 USER MOD Single : A 19 LYS NZ :NH3+ -166:sc= -0.0242 (180deg=-0.203) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN :FLIP amide:sc= -0.0512 F(o=-1.7,f=-0.051) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.135 K(o=-0.13,f=-2.1!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 1.48 K(o=1.5,f=-10!) USER MOD Single : A 32 HIS : no HD1:sc= -0.421 X(o=-0.42,f=-0.56) USER MOD Single : A 33 LYS NZ :NH3+ 130:sc= 1.07 (180deg=-0.0463) USER MOD Single : A 34 ASN :FLIP amide:sc= -0.0528 F(o=-1.7!,f=-0.053) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= -1.8! USER MOD Single : A 38 GLN : amide:sc= -0.288 X(o=-0.29,f=-0.23) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 76 HIS :FLIP no HE2:sc= -1.14 F(o=-2.6!,f=-1.1) USER MOD Single : A 81 THR OG1 : rot 28:sc= 1.48 USER MOD Single : A 82 THR OG1 : rot -99:sc= 0.0493 USER MOD ----------------------------------------------------------------- ATOM 186 N PRO A 14 -5.159 9.331 1.891 1.00 2.96 N ATOM 187 CA PRO A 14 -4.523 8.381 2.807 1.00 3.12 C ATOM 188 C PRO A 14 -3.750 9.082 3.917 1.00 3.16 C ATOM 189 O PRO A 14 -2.903 9.942 3.657 1.00 3.95 O ATOM 190 CB PRO A 14 -3.570 7.579 1.909 1.00 3.21 C ATOM 191 CG PRO A 14 -3.416 8.394 0.671 1.00 3.04 C ATOM 192 CD PRO A 14 -4.705 9.140 0.504 1.00 2.83 C ATOM 0 HA PRO A 14 -5.259 7.759 3.317 1.00 3.12 H new ATOM 0 HB2 PRO A 14 -2.609 7.421 2.398 1.00 3.21 H new ATOM 0 HB3 PRO A 14 -3.978 6.594 1.683 1.00 3.21 H new ATOM 0 HG2 PRO A 14 -2.576 9.082 0.759 1.00 3.04 H new ATOM 0 HG3 PRO A 14 -3.218 7.759 -0.192 1.00 3.04 H new ATOM 0 HD2 PRO A 14 -4.557 10.091 -0.007 1.00 2.83 H new ATOM 0 HD3 PRO A 14 -5.427 8.572 -0.082 1.00 2.83 H new ATOM 200 N ASP A 15 -4.046 8.710 5.155 1.00 2.58 N ATOM 201 CA ASP A 15 -3.391 9.292 6.323 1.00 2.76 C ATOM 202 C ASP A 15 -2.020 8.664 6.541 1.00 2.80 C ATOM 203 O ASP A 15 -1.767 8.033 7.570 1.00 3.20 O ATOM 204 CB ASP A 15 -4.258 9.100 7.574 1.00 2.91 C ATOM 205 CG ASP A 15 -5.556 9.879 7.514 1.00 3.39 C ATOM 206 OD1 ASP A 15 -5.505 11.127 7.469 1.00 3.44 O ATOM 207 OD2 ASP A 15 -6.636 9.250 7.517 1.00 4.04 O ATOM 0 H ASP A 15 -4.743 8.000 5.379 1.00 2.58 H new ATOM 0 HA ASP A 15 -3.261 10.359 6.142 1.00 2.76 H new ATOM 0 HB2 ASP A 15 -4.481 8.040 7.697 1.00 2.91 H new ATOM 0 HB3 ASP A 15 -3.693 9.411 8.453 1.00 2.91 H new ATOM 212 N GLY A 16 -1.153 8.790 5.548 1.00 2.64 N ATOM 213 CA GLY A 16 0.167 8.202 5.620 1.00 2.83 C ATOM 214 C GLY A 16 0.885 8.337 4.298 1.00 2.74 C ATOM 215 O GLY A 16 2.021 8.812 4.235 1.00 2.98 O ATOM 0 H GLY A 16 -1.344 9.296 4.683 1.00 2.64 H new ATOM 0 HA2 GLY A 16 0.745 8.690 6.405 1.00 2.83 H new ATOM 0 HA3 GLY A 16 0.087 7.149 5.890 1.00 2.83 H new ATOM 219 N TRP A 17 0.143 8.092 3.224 1.00 2.43 N ATOM 220 CA TRP A 17 0.640 8.326 1.880 1.00 2.32 C ATOM 221 C TRP A 17 0.278 9.722 1.405 1.00 2.41 C ATOM 222 O TRP A 17 -0.584 10.385 1.988 1.00 2.63 O ATOM 223 CB TRP A 17 0.049 7.323 0.892 1.00 2.37 C ATOM 224 CG TRP A 17 0.654 5.961 0.948 1.00 2.21 C ATOM 225 CD1 TRP A 17 0.280 4.924 1.747 1.00 2.46 C ATOM 226 CD2 TRP A 17 1.752 5.492 0.163 1.00 2.15 C ATOM 227 NE1 TRP A 17 1.064 3.830 1.483 1.00 2.74 N ATOM 228 CE2 TRP A 17 1.976 4.152 0.525 1.00 2.55 C ATOM 229 CE3 TRP A 17 2.565 6.072 -0.814 1.00 2.02 C ATOM 230 CZ2 TRP A 17 2.974 3.379 -0.058 1.00 2.86 C ATOM 231 CZ3 TRP A 17 3.559 5.305 -1.383 1.00 2.16 C ATOM 232 CH2 TRP A 17 3.753 3.968 -1.009 1.00 2.62 C ATOM 0 H TRP A 17 -0.810 7.729 3.262 1.00 2.43 H new ATOM 0 HA TRP A 17 1.723 8.213 1.918 1.00 2.32 H new ATOM 0 HB2 TRP A 17 -1.022 7.238 1.079 1.00 2.37 H new ATOM 0 HB3 TRP A 17 0.166 7.716 -0.118 1.00 2.37 H new ATOM 0 HD1 TRP A 17 -0.514 4.958 2.478 1.00 2.46 H new ATOM 0 HE1 TRP A 17 0.977 2.919 1.933 1.00 2.74 H new ATOM 0 HE3 TRP A 17 2.418 7.098 -1.117 1.00 2.02 H new ATOM 0 HZ2 TRP A 17 3.126 2.350 0.232 1.00 2.86 H new ATOM 0 HZ3 TRP A 17 4.202 5.743 -2.132 1.00 2.16 H new ATOM 0 HH2 TRP A 17 4.535 3.393 -1.484 1.00 2.62 H new ATOM 243 N GLU A 18 0.805 10.072 0.247 1.00 2.32 N ATOM 244 CA GLU A 18 0.425 11.291 -0.443 1.00 2.54 C ATOM 245 C GLU A 18 0.320 10.988 -1.928 1.00 2.34 C ATOM 246 O GLU A 18 1.234 10.408 -2.511 1.00 2.07 O ATOM 247 CB GLU A 18 1.445 12.408 -0.197 1.00 2.88 C ATOM 248 CG GLU A 18 1.434 12.946 1.225 1.00 3.57 C ATOM 249 CD GLU A 18 2.490 14.005 1.459 1.00 4.04 C ATOM 250 OE1 GLU A 18 2.508 15.009 0.718 1.00 3.72 O ATOM 251 OE2 GLU A 18 3.321 13.836 2.378 1.00 4.87 O ATOM 0 H GLU A 18 1.509 9.519 -0.242 1.00 2.32 H new ATOM 0 HA GLU A 18 -0.535 11.638 -0.061 1.00 2.54 H new ATOM 0 HB2 GLU A 18 2.443 12.033 -0.426 1.00 2.88 H new ATOM 0 HB3 GLU A 18 1.246 13.228 -0.887 1.00 2.88 H new ATOM 0 HG2 GLU A 18 0.451 13.365 1.443 1.00 3.57 H new ATOM 0 HG3 GLU A 18 1.591 12.122 1.922 1.00 3.57 H new ATOM 258 N LYS A 19 -0.808 11.323 -2.518 1.00 2.59 N ATOM 259 CA LYS A 19 -1.037 11.071 -3.931 1.00 2.56 C ATOM 260 C LYS A 19 -1.058 12.389 -4.686 1.00 3.09 C ATOM 261 O LYS A 19 -1.724 13.338 -4.272 1.00 3.59 O ATOM 262 CB LYS A 19 -2.335 10.282 -4.142 1.00 2.67 C ATOM 263 CG LYS A 19 -3.532 10.836 -3.385 1.00 3.13 C ATOM 264 CD LYS A 19 -4.746 9.933 -3.526 1.00 3.46 C ATOM 265 CE LYS A 19 -5.260 9.898 -4.957 1.00 3.61 C ATOM 266 NZ LYS A 19 -5.767 11.223 -5.401 1.00 4.50 N ATOM 0 H LYS A 19 -1.588 11.774 -2.040 1.00 2.59 H new ATOM 0 HA LYS A 19 -0.223 10.461 -4.322 1.00 2.56 H new ATOM 0 HB2 LYS A 19 -2.568 10.266 -5.207 1.00 2.67 H new ATOM 0 HB3 LYS A 19 -2.172 9.249 -3.836 1.00 2.67 H new ATOM 0 HG2 LYS A 19 -3.278 10.945 -2.330 1.00 3.13 H new ATOM 0 HG3 LYS A 19 -3.772 11.831 -3.759 1.00 3.13 H new ATOM 0 HD2 LYS A 19 -4.487 8.923 -3.208 1.00 3.46 H new ATOM 0 HD3 LYS A 19 -5.538 10.282 -2.864 1.00 3.46 H new ATOM 0 HE2 LYS A 19 -4.459 9.575 -5.622 1.00 3.61 H new ATOM 0 HE3 LYS A 19 -6.058 9.159 -5.037 1.00 3.61 H new ATOM 0 HZ1 LYS A 19 -6.317 11.109 -6.276 1.00 4.50 H new ATOM 0 HZ2 LYS A 19 -6.375 11.628 -4.660 1.00 4.50 H new ATOM 0 HZ3 LYS A 19 -4.964 11.860 -5.577 1.00 4.50 H new ATOM 280 N LYS A 20 -0.333 12.454 -5.791 1.00 3.04 N ATOM 281 CA LYS A 20 -0.312 13.657 -6.601 1.00 3.61 C ATOM 282 C LYS A 20 -0.611 13.296 -8.050 1.00 3.64 C ATOM 283 O LYS A 20 0.094 12.482 -8.645 1.00 3.30 O ATOM 284 CB LYS A 20 1.053 14.335 -6.475 1.00 3.82 C ATOM 285 CG LYS A 20 0.973 15.838 -6.288 1.00 4.51 C ATOM 286 CD LYS A 20 2.271 16.402 -5.733 1.00 4.87 C ATOM 287 CE LYS A 20 2.571 15.842 -4.350 1.00 5.62 C ATOM 288 NZ LYS A 20 3.763 16.477 -3.730 1.00 6.54 N ATOM 0 H LYS A 20 0.245 11.692 -6.145 1.00 3.04 H new ATOM 0 HA LYS A 20 -1.075 14.354 -6.254 1.00 3.61 H new ATOM 0 HB2 LYS A 20 1.588 13.901 -5.630 1.00 3.82 H new ATOM 0 HB3 LYS A 20 1.639 14.120 -7.368 1.00 3.82 H new ATOM 0 HG2 LYS A 20 0.748 16.313 -7.243 1.00 4.51 H new ATOM 0 HG3 LYS A 20 0.153 16.078 -5.612 1.00 4.51 H new ATOM 0 HD2 LYS A 20 3.092 16.164 -6.410 1.00 4.87 H new ATOM 0 HD3 LYS A 20 2.205 17.489 -5.681 1.00 4.87 H new ATOM 0 HE2 LYS A 20 1.706 15.992 -3.704 1.00 5.62 H new ATOM 0 HE3 LYS A 20 2.732 14.766 -4.423 1.00 5.62 H new ATOM 0 HZ1 LYS A 20 3.927 16.063 -2.790 1.00 6.54 H new ATOM 0 HZ2 LYS A 20 4.596 16.313 -4.331 1.00 6.54 H new ATOM 0 HZ3 LYS A 20 3.601 17.500 -3.634 1.00 6.54 H new ATOM 302 N ILE A 21 -1.687 13.835 -8.595 1.00 4.13 N ATOM 303 CA ILE A 21 -2.114 13.470 -9.940 1.00 4.31 C ATOM 304 C ILE A 21 -1.405 14.303 -11.010 1.00 4.63 C ATOM 305 O ILE A 21 -1.404 15.537 -10.971 1.00 5.09 O ATOM 306 CB ILE A 21 -3.652 13.593 -10.102 1.00 4.79 C ATOM 307 CG1 ILE A 21 -4.083 13.176 -11.513 1.00 5.07 C ATOM 308 CG2 ILE A 21 -4.130 15.007 -9.794 1.00 5.31 C ATOM 309 CD1 ILE A 21 -3.883 11.703 -11.804 1.00 5.07 C ATOM 0 H ILE A 21 -2.280 14.524 -8.132 1.00 4.13 H new ATOM 0 HA ILE A 21 -1.833 12.426 -10.082 1.00 4.31 H new ATOM 0 HB ILE A 21 -4.116 12.918 -9.383 1.00 4.79 H new ATOM 0 HG12 ILE A 21 -5.136 13.424 -11.649 1.00 5.07 H new ATOM 0 HG13 ILE A 21 -3.521 13.760 -12.242 1.00 5.07 H new ATOM 0 HG21 ILE A 21 -5.212 15.060 -9.917 1.00 5.31 H new ATOM 0 HG22 ILE A 21 -3.868 15.264 -8.768 1.00 5.31 H new ATOM 0 HG23 ILE A 21 -3.652 15.709 -10.477 1.00 5.31 H new ATOM 0 HD11 ILE A 21 -4.211 11.485 -12.820 1.00 5.07 H new ATOM 0 HD12 ILE A 21 -2.827 11.452 -11.701 1.00 5.07 H new ATOM 0 HD13 ILE A 21 -4.467 11.110 -11.100 1.00 5.07 H new ATOM 321 N GLN A 22 -0.834 13.611 -11.986 1.00 4.51 N ATOM 322 CA GLN A 22 -0.208 14.253 -13.124 1.00 4.91 C ATOM 323 C GLN A 22 -1.197 14.243 -14.286 1.00 5.34 C ATOM 324 O GLN A 22 -1.959 13.281 -14.430 1.00 5.26 O ATOM 325 CB GLN A 22 1.084 13.518 -13.499 1.00 4.62 C ATOM 326 CG GLN A 22 1.978 14.281 -14.462 1.00 4.92 C ATOM 327 CD GLN A 22 2.658 15.487 -13.832 1.00 5.22 C ATOM 328 OE1 GLN A 22 2.538 15.641 -12.521 1.00 5.91 O flip ATOM 329 NE2 GLN A 22 3.321 16.261 -14.519 1.00 5.09 N flip ATOM 0 H GLN A 22 -0.794 12.592 -12.008 1.00 4.51 H new ATOM 0 HA GLN A 22 0.055 15.282 -12.880 1.00 4.91 H new ATOM 0 HB2 GLN A 22 1.646 13.307 -12.589 1.00 4.62 H new ATOM 0 HB3 GLN A 22 0.826 12.557 -13.944 1.00 4.62 H new ATOM 0 HG2 GLN A 22 2.740 13.606 -14.850 1.00 4.92 H new ATOM 0 HG3 GLN A 22 1.383 14.613 -15.313 1.00 4.92 H new ATOM 0 HE21 GLN A 22 3.394 16.115 -15.526 1.00 5.09 H new ATOM 0 HE22 GLN A 22 3.799 17.049 -14.082 1.00 5.09 H new ATOM 338 N SER A 23 -1.252 15.359 -15.015 1.00 5.91 N ATOM 339 CA SER A 23 -2.250 15.601 -16.067 1.00 6.43 C ATOM 340 C SER A 23 -2.548 14.368 -16.922 1.00 6.31 C ATOM 341 O SER A 23 -3.679 14.190 -17.372 1.00 6.66 O ATOM 342 CB SER A 23 -1.779 16.749 -16.963 1.00 6.96 C ATOM 343 OG SER A 23 -2.794 17.149 -17.871 1.00 6.98 O ATOM 0 H SER A 23 -0.598 16.132 -14.892 1.00 5.91 H new ATOM 0 HA SER A 23 -3.181 15.860 -15.563 1.00 6.43 H new ATOM 0 HB2 SER A 23 -1.487 17.598 -16.345 1.00 6.96 H new ATOM 0 HB3 SER A 23 -0.894 16.439 -17.518 1.00 6.96 H new ATOM 0 HG SER A 23 -2.463 17.884 -18.428 1.00 6.98 H new ATOM 349 N ASP A 24 -1.518 13.600 -17.256 1.00 5.90 N ATOM 350 CA ASP A 24 -1.681 12.506 -18.213 1.00 5.89 C ATOM 351 C ASP A 24 -2.645 11.460 -17.684 1.00 5.75 C ATOM 352 O ASP A 24 -3.538 11.041 -18.417 1.00 6.08 O ATOM 353 CB ASP A 24 -0.334 11.845 -18.522 1.00 5.59 C ATOM 354 CG ASP A 24 0.533 12.693 -19.424 1.00 6.11 C ATOM 355 OD1 ASP A 24 0.112 12.978 -20.563 1.00 6.50 O ATOM 356 OD2 ASP A 24 1.639 13.080 -19.000 1.00 6.35 O ATOM 0 H ASP A 24 -0.574 13.709 -16.887 1.00 5.90 H new ATOM 0 HA ASP A 24 -2.088 12.933 -19.130 1.00 5.89 H new ATOM 0 HB2 ASP A 24 0.196 11.654 -17.589 1.00 5.59 H new ATOM 0 HB3 ASP A 24 -0.507 10.878 -18.994 1.00 5.59 H new ATOM 361 N ASN A 25 -2.476 11.113 -16.398 1.00 5.39 N ATOM 362 CA ASN A 25 -3.282 10.107 -15.663 1.00 5.27 C ATOM 363 C ASN A 25 -2.343 9.230 -14.850 1.00 4.75 C ATOM 364 O ASN A 25 -2.680 8.110 -14.464 1.00 4.75 O ATOM 365 CB ASN A 25 -4.143 9.207 -16.573 1.00 5.73 C ATOM 366 CG ASN A 25 -3.352 8.116 -17.280 1.00 5.79 C ATOM 367 OD1 ASN A 25 -2.343 8.375 -17.937 1.00 6.10 O ATOM 368 ND2 ASN A 25 -3.820 6.885 -17.156 1.00 5.88 N ATOM 0 H ASN A 25 -1.752 11.535 -15.816 1.00 5.39 H new ATOM 0 HA ASN A 25 -3.975 10.662 -15.030 1.00 5.27 H new ATOM 0 HB2 ASN A 25 -4.928 8.744 -15.974 1.00 5.73 H new ATOM 0 HB3 ASN A 25 -4.637 9.828 -17.321 1.00 5.73 H new ATOM 0 HD21 ASN A 25 -3.342 6.109 -17.614 1.00 5.88 H new ATOM 0 HD22 ASN A 25 -4.659 6.712 -16.603 1.00 5.88 H new ATOM 375 N ARG A 26 -1.246 9.835 -14.432 1.00 4.42 N ATOM 376 CA ARG A 26 -0.317 9.176 -13.527 1.00 3.96 C ATOM 377 C ARG A 26 -0.524 9.713 -12.123 1.00 3.59 C ATOM 378 O ARG A 26 -0.492 10.928 -11.922 1.00 3.63 O ATOM 379 CB ARG A 26 1.123 9.406 -13.992 1.00 3.97 C ATOM 380 CG ARG A 26 1.360 8.978 -15.431 1.00 4.31 C ATOM 381 CD ARG A 26 2.758 9.335 -15.916 1.00 4.08 C ATOM 382 NE ARG A 26 3.807 8.594 -15.216 1.00 4.30 N ATOM 383 CZ ARG A 26 4.000 7.277 -15.325 1.00 4.23 C ATOM 384 NH1 ARG A 26 3.242 6.544 -16.135 1.00 4.02 N ATOM 385 NH2 ARG A 26 4.980 6.701 -14.645 1.00 4.81 N ATOM 0 H ARG A 26 -0.975 10.780 -14.703 1.00 4.42 H new ATOM 0 HA ARG A 26 -0.503 8.102 -13.526 1.00 3.96 H new ATOM 0 HB2 ARG A 26 1.367 10.463 -13.889 1.00 3.97 H new ATOM 0 HB3 ARG A 26 1.801 8.857 -13.339 1.00 3.97 H new ATOM 0 HG2 ARG A 26 1.212 7.902 -15.517 1.00 4.31 H new ATOM 0 HG3 ARG A 26 0.621 9.454 -16.076 1.00 4.31 H new ATOM 0 HD2 ARG A 26 2.829 9.134 -16.985 1.00 4.08 H new ATOM 0 HD3 ARG A 26 2.923 10.404 -15.781 1.00 4.08 H new ATOM 0 HE ARG A 26 4.433 9.118 -14.604 1.00 4.30 H new ATOM 0 HH11 ARG A 26 2.503 6.987 -16.682 1.00 4.02 H new ATOM 0 HH12 ARG A 26 3.399 5.539 -16.210 1.00 4.02 H new ATOM 0 HH21 ARG A 26 5.582 7.263 -14.043 1.00 4.81 H new ATOM 0 HH22 ARG A 26 5.133 5.696 -14.724 1.00 4.81 H new ATOM 399 N VAL A 27 -0.619 8.837 -11.133 1.00 3.34 N ATOM 400 CA VAL A 27 -0.666 9.304 -9.766 1.00 3.01 C ATOM 401 C VAL A 27 0.681 9.069 -9.114 1.00 2.57 C ATOM 402 O VAL A 27 1.145 7.944 -9.048 1.00 2.50 O ATOM 403 CB VAL A 27 -1.771 8.594 -8.954 1.00 3.07 C ATOM 404 CG1 VAL A 27 -1.895 9.197 -7.565 1.00 2.85 C ATOM 405 CG2 VAL A 27 -3.107 8.649 -9.689 1.00 3.60 C ATOM 0 H VAL A 27 -0.664 7.825 -11.250 1.00 3.34 H new ATOM 0 HA VAL A 27 -0.900 10.369 -9.778 1.00 3.01 H new ATOM 0 HB VAL A 27 -1.488 7.547 -8.845 1.00 3.07 H new ATOM 0 HG11 VAL A 27 -2.680 8.680 -7.013 1.00 2.85 H new ATOM 0 HG12 VAL A 27 -0.948 9.090 -7.036 1.00 2.85 H new ATOM 0 HG13 VAL A 27 -2.146 10.254 -7.648 1.00 2.85 H new ATOM 0 HG21 VAL A 27 -3.869 8.142 -9.097 1.00 3.60 H new ATOM 0 HG22 VAL A 27 -3.397 9.689 -9.840 1.00 3.60 H new ATOM 0 HG23 VAL A 27 -3.011 8.155 -10.656 1.00 3.60 H new ATOM 415 N TYR A 28 1.293 10.084 -8.560 1.00 2.50 N ATOM 416 CA TYR A 28 2.492 9.823 -7.797 1.00 2.22 C ATOM 417 C TYR A 28 2.064 9.367 -6.416 1.00 1.94 C ATOM 418 O TYR A 28 1.054 9.847 -5.896 1.00 2.06 O ATOM 419 CB TYR A 28 3.369 11.076 -7.698 1.00 2.55 C ATOM 420 CG TYR A 28 4.081 11.451 -8.985 1.00 2.84 C ATOM 421 CD1 TYR A 28 3.505 11.216 -10.231 1.00 3.16 C ATOM 422 CD2 TYR A 28 5.334 12.047 -8.948 1.00 3.17 C ATOM 423 CE1 TYR A 28 4.159 11.566 -11.398 1.00 3.71 C ATOM 424 CE2 TYR A 28 5.991 12.400 -10.110 1.00 3.80 C ATOM 425 CZ TYR A 28 5.401 12.158 -11.332 1.00 4.03 C ATOM 426 OH TYR A 28 6.054 12.516 -12.490 1.00 4.79 O ATOM 0 H TYR A 28 1.000 11.059 -8.616 1.00 2.50 H new ATOM 0 HA TYR A 28 3.087 9.054 -8.290 1.00 2.22 H new ATOM 0 HB2 TYR A 28 2.748 11.915 -7.384 1.00 2.55 H new ATOM 0 HB3 TYR A 28 4.114 10.922 -6.918 1.00 2.55 H new ATOM 0 HD1 TYR A 28 2.531 10.753 -10.287 1.00 3.16 H new ATOM 0 HD2 TYR A 28 5.803 12.238 -7.994 1.00 3.17 H new ATOM 0 HE1 TYR A 28 3.698 11.376 -12.356 1.00 3.71 H new ATOM 0 HE2 TYR A 28 6.965 12.865 -10.062 1.00 3.80 H new ATOM 0 HH TYR A 28 6.918 12.922 -12.266 1.00 4.79 H new ATOM 436 N PHE A 29 2.876 8.556 -5.769 1.00 1.79 N ATOM 437 CA PHE A 29 2.618 8.191 -4.402 1.00 1.73 C ATOM 438 C PHE A 29 3.848 8.454 -3.569 1.00 1.86 C ATOM 439 O PHE A 29 4.967 8.176 -3.988 1.00 2.06 O ATOM 440 CB PHE A 29 2.106 6.746 -4.255 1.00 1.99 C ATOM 441 CG PHE A 29 2.812 5.660 -5.022 1.00 2.13 C ATOM 442 CD1 PHE A 29 2.585 5.485 -6.373 1.00 2.08 C ATOM 443 CD2 PHE A 29 3.614 4.745 -4.362 1.00 2.60 C ATOM 444 CE1 PHE A 29 3.155 4.424 -7.051 1.00 2.45 C ATOM 445 CE2 PHE A 29 4.192 3.690 -5.034 1.00 3.04 C ATOM 446 CZ PHE A 29 3.958 3.528 -6.382 1.00 3.07 C ATOM 0 H PHE A 29 3.716 8.141 -6.171 1.00 1.79 H new ATOM 0 HA PHE A 29 1.806 8.816 -4.031 1.00 1.73 H new ATOM 0 HB2 PHE A 29 2.144 6.485 -3.197 1.00 1.99 H new ATOM 0 HB3 PHE A 29 1.056 6.733 -4.549 1.00 1.99 H new ATOM 0 HD1 PHE A 29 1.956 6.184 -6.905 1.00 2.08 H new ATOM 0 HD2 PHE A 29 3.790 4.860 -3.303 1.00 2.60 H new ATOM 0 HE1 PHE A 29 2.970 4.298 -8.108 1.00 2.45 H new ATOM 0 HE2 PHE A 29 4.826 2.993 -4.506 1.00 3.04 H new ATOM 0 HZ PHE A 29 4.404 2.700 -6.913 1.00 3.07 H new ATOM 456 N VAL A 30 3.641 9.160 -2.484 1.00 1.99 N ATOM 457 CA VAL A 30 4.730 9.647 -1.666 1.00 2.34 C ATOM 458 C VAL A 30 4.395 9.404 -0.217 1.00 2.41 C ATOM 459 O VAL A 30 3.607 10.139 0.369 1.00 2.51 O ATOM 460 CB VAL A 30 4.956 11.164 -1.854 1.00 2.69 C ATOM 461 CG1 VAL A 30 6.282 11.590 -1.242 1.00 3.20 C ATOM 462 CG2 VAL A 30 4.891 11.562 -3.321 1.00 2.66 C ATOM 0 H VAL A 30 2.714 9.414 -2.142 1.00 1.99 H new ATOM 0 HA VAL A 30 5.635 9.119 -1.966 1.00 2.34 H new ATOM 0 HB VAL A 30 4.151 11.683 -1.335 1.00 2.69 H new ATOM 0 HG11 VAL A 30 6.421 12.661 -1.385 1.00 3.20 H new ATOM 0 HG12 VAL A 30 6.280 11.364 -0.176 1.00 3.20 H new ATOM 0 HG13 VAL A 30 7.096 11.050 -1.726 1.00 3.20 H new ATOM 0 HG21 VAL A 30 5.054 12.636 -3.414 1.00 2.66 H new ATOM 0 HG22 VAL A 30 5.661 11.028 -3.877 1.00 2.66 H new ATOM 0 HG23 VAL A 30 3.911 11.308 -3.724 1.00 2.66 H new ATOM 472 N ASN A 31 4.983 8.392 0.375 1.00 2.50 N ATOM 473 CA ASN A 31 4.726 8.139 1.768 1.00 2.69 C ATOM 474 C ASN A 31 5.626 9.029 2.605 1.00 3.18 C ATOM 475 O ASN A 31 6.837 9.056 2.397 1.00 3.52 O ATOM 476 CB ASN A 31 4.981 6.662 2.081 1.00 2.82 C ATOM 477 CG ASN A 31 4.544 6.279 3.477 1.00 3.09 C ATOM 478 OD1 ASN A 31 5.135 6.712 4.464 1.00 3.51 O ATOM 479 ND2 ASN A 31 3.503 5.469 3.564 1.00 3.11 N ATOM 0 H ASN A 31 5.629 7.744 -0.076 1.00 2.50 H new ATOM 0 HA ASN A 31 3.686 8.363 2.003 1.00 2.69 H new ATOM 0 HB2 ASN A 31 4.451 6.044 1.356 1.00 2.82 H new ATOM 0 HB3 ASN A 31 6.044 6.448 1.966 1.00 2.82 H new ATOM 0 HD21 ASN A 31 3.158 5.178 4.479 1.00 3.11 H new ATOM 0 HD22 ASN A 31 3.044 5.135 2.716 1.00 3.11 H new ATOM 486 N HIS A 32 5.028 9.819 3.481 1.00 3.31 N ATOM 487 CA HIS A 32 5.796 10.788 4.260 1.00 3.83 C ATOM 488 C HIS A 32 6.317 10.146 5.530 1.00 4.20 C ATOM 489 O HIS A 32 7.292 10.601 6.121 1.00 4.69 O ATOM 490 CB HIS A 32 4.960 12.041 4.574 1.00 3.95 C ATOM 491 CG HIS A 32 3.640 11.783 5.252 1.00 3.74 C ATOM 492 ND1 HIS A 32 3.528 11.337 6.553 1.00 4.36 N ATOM 493 CD2 HIS A 32 2.372 11.921 4.798 1.00 3.38 C ATOM 494 CE1 HIS A 32 2.253 11.210 6.865 1.00 4.42 C ATOM 495 NE2 HIS A 32 1.529 11.559 5.821 1.00 3.76 N ATOM 0 H HIS A 32 4.026 9.813 3.672 1.00 3.31 H new ATOM 0 HA HIS A 32 6.649 11.108 3.661 1.00 3.83 H new ATOM 0 HB2 HIS A 32 5.551 12.702 5.207 1.00 3.95 H new ATOM 0 HB3 HIS A 32 4.773 12.575 3.642 1.00 3.95 H new ATOM 0 HD2 HIS A 32 2.078 12.254 3.814 1.00 3.38 H new ATOM 0 HE1 HIS A 32 1.867 10.876 7.817 1.00 4.42 H new ATOM 0 HE2 HIS A 32 0.510 11.560 5.779 1.00 3.76 H new ATOM 504 N LYS A 33 5.639 9.094 5.949 1.00 4.07 N ATOM 505 CA LYS A 33 6.016 8.380 7.154 1.00 4.49 C ATOM 506 C LYS A 33 7.361 7.688 6.936 1.00 4.79 C ATOM 507 O LYS A 33 8.198 7.639 7.838 1.00 5.24 O ATOM 508 CB LYS A 33 4.943 7.355 7.526 1.00 4.49 C ATOM 509 CG LYS A 33 5.049 6.849 8.956 1.00 5.01 C ATOM 510 CD LYS A 33 4.569 7.886 9.957 1.00 4.92 C ATOM 511 CE LYS A 33 3.086 8.179 9.789 1.00 5.03 C ATOM 512 NZ LYS A 33 2.257 6.948 9.884 1.00 5.02 N ATOM 0 H LYS A 33 4.822 8.714 5.471 1.00 4.07 H new ATOM 0 HA LYS A 33 6.107 9.090 7.976 1.00 4.49 H new ATOM 0 HB2 LYS A 33 3.960 7.803 7.381 1.00 4.49 H new ATOM 0 HB3 LYS A 33 5.011 6.507 6.844 1.00 4.49 H new ATOM 0 HG2 LYS A 33 4.459 5.939 9.064 1.00 5.01 H new ATOM 0 HG3 LYS A 33 6.084 6.586 9.173 1.00 5.01 H new ATOM 0 HD2 LYS A 33 4.758 7.530 10.970 1.00 4.92 H new ATOM 0 HD3 LYS A 33 5.139 8.806 9.831 1.00 4.92 H new ATOM 0 HE2 LYS A 33 2.769 8.889 10.553 1.00 5.03 H new ATOM 0 HE3 LYS A 33 2.918 8.655 8.823 1.00 5.03 H new ATOM 0 HZ1 LYS A 33 1.479 7.104 10.556 1.00 5.02 H new ATOM 0 HZ2 LYS A 33 1.865 6.720 8.948 1.00 5.02 H new ATOM 0 HZ3 LYS A 33 2.846 6.157 10.215 1.00 5.02 H new ATOM 526 N ASN A 34 7.575 7.178 5.726 1.00 4.61 N ATOM 527 CA ASN A 34 8.815 6.481 5.391 1.00 4.97 C ATOM 528 C ASN A 34 9.684 7.335 4.463 1.00 4.94 C ATOM 529 O ASN A 34 10.847 7.017 4.227 1.00 5.32 O ATOM 530 CB ASN A 34 8.497 5.142 4.713 1.00 5.05 C ATOM 531 CG ASN A 34 9.685 4.190 4.655 1.00 5.12 C ATOM 532 OD1 ASN A 34 10.680 4.406 5.505 1.00 5.60 O flip ATOM 533 ND2 ASN A 34 9.684 3.235 3.879 1.00 4.96 N flip ATOM 0 H ASN A 34 6.905 7.234 4.959 1.00 4.61 H new ATOM 0 HA ASN A 34 9.366 6.299 6.314 1.00 4.97 H new ATOM 0 HB2 ASN A 34 7.680 4.658 5.249 1.00 5.05 H new ATOM 0 HB3 ASN A 34 8.145 5.332 3.699 1.00 5.05 H new ATOM 0 HD21 ASN A 34 8.902 3.099 3.238 1.00 4.96 H new ATOM 0 HD22 ASN A 34 10.465 2.579 3.876 1.00 4.96 H new ATOM 540 N ARG A 35 9.098 8.407 3.925 1.00 4.55 N ATOM 541 CA ARG A 35 9.790 9.305 2.995 1.00 4.59 C ATOM 542 C ARG A 35 10.225 8.578 1.724 1.00 4.46 C ATOM 543 O ARG A 35 11.412 8.357 1.489 1.00 4.88 O ATOM 544 CB ARG A 35 10.987 9.985 3.671 1.00 5.21 C ATOM 545 CG ARG A 35 10.584 10.978 4.748 1.00 5.62 C ATOM 546 CD ARG A 35 9.693 12.070 4.181 1.00 5.89 C ATOM 547 NE ARG A 35 9.214 12.992 5.210 1.00 6.10 N ATOM 548 CZ ARG A 35 8.348 13.977 4.973 1.00 6.21 C ATOM 549 NH1 ARG A 35 7.804 14.110 3.771 1.00 6.16 N ATOM 550 NH2 ARG A 35 8.003 14.812 5.944 1.00 6.62 N ATOM 0 H ARG A 35 8.134 8.677 4.120 1.00 4.55 H new ATOM 0 HA ARG A 35 9.079 10.078 2.704 1.00 4.59 H new ATOM 0 HB2 ARG A 35 11.628 9.222 4.112 1.00 5.21 H new ATOM 0 HB3 ARG A 35 11.578 10.500 2.914 1.00 5.21 H new ATOM 0 HG2 ARG A 35 10.060 10.457 5.549 1.00 5.62 H new ATOM 0 HG3 ARG A 35 11.476 11.424 5.187 1.00 5.62 H new ATOM 0 HD2 ARG A 35 10.245 12.629 3.425 1.00 5.89 H new ATOM 0 HD3 ARG A 35 8.839 11.614 3.680 1.00 5.89 H new ATOM 0 HE ARG A 35 9.562 12.875 6.162 1.00 6.10 H new ATOM 0 HH11 ARG A 35 8.048 13.458 3.026 1.00 6.16 H new ATOM 0 HH12 ARG A 35 7.141 14.865 3.592 1.00 6.16 H new ATOM 0 HH21 ARG A 35 8.401 14.702 6.877 1.00 6.62 H new ATOM 0 HH22 ARG A 35 7.340 15.564 5.758 1.00 6.62 H new ATOM 564 N THR A 36 9.243 8.178 0.927 1.00 3.91 N ATOM 565 CA THR A 36 9.503 7.459 -0.311 1.00 3.75 C ATOM 566 C THR A 36 8.447 7.799 -1.369 1.00 3.20 C ATOM 567 O THR A 36 7.251 7.817 -1.075 1.00 2.85 O ATOM 568 CB THR A 36 9.538 5.932 -0.063 1.00 3.85 C ATOM 569 OG1 THR A 36 9.761 5.232 -1.292 1.00 4.03 O ATOM 570 CG2 THR A 36 8.248 5.440 0.580 1.00 4.12 C ATOM 0 H THR A 36 8.254 8.341 1.118 1.00 3.91 H new ATOM 0 HA THR A 36 10.479 7.772 -0.682 1.00 3.75 H new ATOM 0 HB THR A 36 10.360 5.731 0.624 1.00 3.85 H new ATOM 0 HG1 THR A 36 9.782 4.267 -1.120 1.00 4.03 H new ATOM 0 HG21 THR A 36 8.308 4.363 0.739 1.00 4.12 H new ATOM 0 HG22 THR A 36 8.105 5.941 1.537 1.00 4.12 H new ATOM 0 HG23 THR A 36 7.406 5.663 -0.076 1.00 4.12 H new ATOM 578 N THR A 37 8.893 8.149 -2.575 1.00 3.20 N ATOM 579 CA THR A 37 7.973 8.531 -3.637 1.00 2.81 C ATOM 580 C THR A 37 8.117 7.630 -4.870 1.00 2.67 C ATOM 581 O THR A 37 9.201 7.123 -5.160 1.00 2.94 O ATOM 582 CB THR A 37 8.183 10.007 -4.050 1.00 3.04 C ATOM 583 OG1 THR A 37 7.257 10.373 -5.081 1.00 3.00 O ATOM 584 CG2 THR A 37 9.605 10.252 -4.531 1.00 3.63 C ATOM 0 H THR A 37 9.879 8.175 -2.836 1.00 3.20 H new ATOM 0 HA THR A 37 6.966 8.409 -3.238 1.00 2.81 H new ATOM 0 HB THR A 37 8.007 10.624 -3.169 1.00 3.04 H new ATOM 0 HG1 THR A 37 7.400 11.310 -5.332 1.00 3.00 H new ATOM 0 HG21 THR A 37 9.718 11.299 -4.813 1.00 3.63 H new ATOM 0 HG22 THR A 37 10.306 10.014 -3.731 1.00 3.63 H new ATOM 0 HG23 THR A 37 9.811 9.619 -5.394 1.00 3.63 H new ATOM 592 N GLN A 38 6.988 7.385 -5.534 1.00 2.38 N ATOM 593 CA GLN A 38 6.919 6.473 -6.676 1.00 2.46 C ATOM 594 C GLN A 38 5.743 6.822 -7.588 1.00 2.29 C ATOM 595 O GLN A 38 4.761 7.394 -7.139 1.00 2.10 O ATOM 596 CB GLN A 38 6.752 5.041 -6.187 1.00 2.65 C ATOM 597 CG GLN A 38 8.055 4.344 -5.836 1.00 3.07 C ATOM 598 CD GLN A 38 9.012 4.279 -7.010 1.00 3.33 C ATOM 599 OE1 GLN A 38 8.648 3.833 -8.100 1.00 3.86 O ATOM 600 NE2 GLN A 38 10.243 4.702 -6.791 1.00 3.46 N ATOM 0 H GLN A 38 6.094 7.814 -5.295 1.00 2.38 H new ATOM 0 HA GLN A 38 7.847 6.572 -7.239 1.00 2.46 H new ATOM 0 HB2 GLN A 38 6.106 5.042 -5.309 1.00 2.65 H new ATOM 0 HB3 GLN A 38 6.241 4.464 -6.957 1.00 2.65 H new ATOM 0 HG2 GLN A 38 8.534 4.870 -5.010 1.00 3.07 H new ATOM 0 HG3 GLN A 38 7.841 3.333 -5.489 1.00 3.07 H new ATOM 0 HE21 GLN A 38 10.502 5.064 -5.873 1.00 3.46 H new ATOM 0 HE22 GLN A 38 10.935 4.667 -7.540 1.00 3.46 H new ATOM 609 N TRP A 39 5.893 6.581 -8.883 1.00 2.49 N ATOM 610 CA TRP A 39 4.857 6.917 -9.863 1.00 2.56 C ATOM 611 C TRP A 39 3.923 5.733 -10.152 1.00 2.79 C ATOM 612 O TRP A 39 4.373 4.733 -10.715 1.00 3.11 O ATOM 613 CB TRP A 39 5.507 7.385 -11.166 1.00 2.89 C ATOM 614 CG TRP A 39 6.938 7.799 -10.996 1.00 3.16 C ATOM 615 CD1 TRP A 39 7.403 9.062 -10.802 1.00 3.81 C ATOM 616 CD2 TRP A 39 8.089 6.944 -11.020 1.00 3.25 C ATOM 617 NE1 TRP A 39 8.771 9.047 -10.683 1.00 4.19 N ATOM 618 CE2 TRP A 39 9.217 7.758 -10.820 1.00 3.84 C ATOM 619 CE3 TRP A 39 8.271 5.569 -11.187 1.00 3.30 C ATOM 620 CZ2 TRP A 39 10.511 7.242 -10.780 1.00 4.26 C ATOM 621 CZ3 TRP A 39 9.552 5.058 -11.150 1.00 3.84 C ATOM 622 CH2 TRP A 39 10.659 5.893 -10.950 1.00 4.21 C ATOM 0 H TRP A 39 6.726 6.152 -9.286 1.00 2.49 H new ATOM 0 HA TRP A 39 4.253 7.717 -9.435 1.00 2.56 H new ATOM 0 HB2 TRP A 39 5.453 6.582 -11.901 1.00 2.89 H new ATOM 0 HB3 TRP A 39 4.938 8.223 -11.568 1.00 2.89 H new ATOM 0 HD1 TRP A 39 6.787 9.947 -10.749 1.00 3.81 H new ATOM 0 HE1 TRP A 39 9.360 9.863 -10.519 1.00 4.19 H new ATOM 0 HE3 TRP A 39 7.424 4.917 -11.342 1.00 3.30 H new ATOM 0 HZ2 TRP A 39 11.365 7.883 -10.621 1.00 4.26 H new ATOM 0 HZ3 TRP A 39 9.704 3.996 -11.277 1.00 3.84 H new ATOM 0 HH2 TRP A 39 11.649 5.463 -10.930 1.00 4.21 H new ATOM 633 N GLU A 40 2.612 5.951 -9.923 1.00 2.82 N ATOM 634 CA GLU A 40 1.506 5.032 -10.296 1.00 3.21 C ATOM 635 C GLU A 40 0.396 5.103 -9.242 1.00 3.15 C ATOM 636 O GLU A 40 -0.478 5.971 -9.320 1.00 3.33 O ATOM 637 CB GLU A 40 1.934 3.569 -10.497 1.00 3.55 C ATOM 638 CG GLU A 40 0.885 2.755 -11.241 1.00 4.37 C ATOM 639 CD GLU A 40 1.366 1.379 -11.652 1.00 4.74 C ATOM 640 OE1 GLU A 40 2.497 1.011 -11.264 1.00 5.22 O ATOM 641 OE2 GLU A 40 0.621 0.663 -12.352 1.00 4.86 O ATOM 0 H GLU A 40 2.279 6.796 -9.459 1.00 2.82 H new ATOM 0 HA GLU A 40 1.148 5.376 -11.266 1.00 3.21 H new ATOM 0 HB2 GLU A 40 2.872 3.541 -11.051 1.00 3.55 H new ATOM 0 HB3 GLU A 40 2.123 3.112 -9.526 1.00 3.55 H new ATOM 0 HG2 GLU A 40 0.004 2.649 -10.609 1.00 4.37 H new ATOM 0 HG3 GLU A 40 0.575 3.303 -12.131 1.00 4.37 H new ATOM 648 N ASP A 41 0.418 4.140 -8.312 1.00 3.06 N ATOM 649 CA ASP A 41 -0.542 4.039 -7.201 1.00 3.14 C ATOM 650 C ASP A 41 -0.331 2.693 -6.502 1.00 3.37 C ATOM 651 O ASP A 41 -0.359 1.659 -7.169 1.00 3.87 O ATOM 652 CB ASP A 41 -1.991 4.127 -7.712 1.00 3.72 C ATOM 653 CG ASP A 41 -2.997 4.446 -6.620 1.00 4.51 C ATOM 654 OD1 ASP A 41 -2.573 4.646 -5.460 1.00 4.99 O ATOM 655 OD2 ASP A 41 -4.209 4.463 -6.897 1.00 4.85 O ATOM 0 H ASP A 41 1.115 3.395 -8.309 1.00 3.06 H new ATOM 0 HA ASP A 41 -0.376 4.865 -6.510 1.00 3.14 H new ATOM 0 HB2 ASP A 41 -2.050 4.893 -8.485 1.00 3.72 H new ATOM 0 HB3 ASP A 41 -2.262 3.180 -8.180 1.00 3.72 H new ATOM 930 N GLY A 60 -1.174 -0.860 -0.617 1.00 3.16 N ATOM 931 CA GLY A 60 -1.933 0.193 0.044 1.00 3.32 C ATOM 932 C GLY A 60 -1.734 0.157 1.536 1.00 3.18 C ATOM 933 O GLY A 60 -2.692 0.204 2.316 1.00 4.03 O ATOM 0 HA2 GLY A 60 -1.624 1.164 -0.343 1.00 3.32 H new ATOM 0 HA3 GLY A 60 -2.992 0.080 -0.187 1.00 3.32 H new ATOM 937 N TRP A 61 -0.487 -0.017 1.921 1.00 2.47 N ATOM 938 CA TRP A 61 -0.141 -0.207 3.328 1.00 2.71 C ATOM 939 C TRP A 61 0.616 0.970 3.896 1.00 3.28 C ATOM 940 O TRP A 61 1.194 1.764 3.162 1.00 3.41 O ATOM 941 CB TRP A 61 0.663 -1.492 3.538 1.00 2.23 C ATOM 942 CG TRP A 61 -0.183 -2.720 3.441 1.00 2.41 C ATOM 943 CD1 TRP A 61 -1.015 -3.041 2.427 1.00 2.88 C ATOM 944 CD2 TRP A 61 -0.308 -3.766 4.406 1.00 3.08 C ATOM 945 NE1 TRP A 61 -1.667 -4.210 2.690 1.00 3.83 N ATOM 946 CE2 TRP A 61 -1.245 -4.690 3.903 1.00 3.89 C ATOM 947 CE3 TRP A 61 0.270 -4.004 5.646 1.00 3.50 C ATOM 948 CZ2 TRP A 61 -1.604 -5.838 4.603 1.00 4.89 C ATOM 949 CZ3 TRP A 61 -0.090 -5.136 6.343 1.00 4.40 C ATOM 950 CH2 TRP A 61 -1.019 -6.046 5.820 1.00 5.02 C ATOM 0 H TRP A 61 0.310 -0.032 1.284 1.00 2.47 H new ATOM 0 HA TRP A 61 -1.086 -0.290 3.866 1.00 2.71 H new ATOM 0 HB2 TRP A 61 1.459 -1.544 2.795 1.00 2.23 H new ATOM 0 HB3 TRP A 61 1.142 -1.461 4.517 1.00 2.23 H new ATOM 0 HD1 TRP A 61 -1.146 -2.453 1.531 1.00 2.88 H new ATOM 0 HE1 TRP A 61 -2.356 -4.654 2.083 1.00 3.83 H new ATOM 0 HE3 TRP A 61 0.990 -3.312 6.057 1.00 3.50 H new ATOM 0 HZ2 TRP A 61 -2.319 -6.539 4.199 1.00 4.89 H new ATOM 0 HZ3 TRP A 61 0.352 -5.326 7.310 1.00 4.40 H new ATOM 0 HH2 TRP A 61 -1.277 -6.927 6.389 1.00 5.02 H new ATOM 961 N GLU A 62 0.546 1.095 5.207 1.00 4.13 N ATOM 962 CA GLU A 62 1.172 2.193 5.922 1.00 5.13 C ATOM 963 C GLU A 62 2.022 1.656 7.063 1.00 5.51 C ATOM 964 O GLU A 62 1.617 0.725 7.756 1.00 5.47 O ATOM 965 CB GLU A 62 0.085 3.122 6.472 1.00 6.22 C ATOM 966 CG GLU A 62 0.572 4.209 7.427 1.00 6.87 C ATOM 967 CD GLU A 62 1.536 5.196 6.794 1.00 7.77 C ATOM 968 OE1 GLU A 62 1.975 4.941 5.655 1.00 7.78 O ATOM 969 OE2 GLU A 62 1.837 6.229 7.417 1.00 8.64 O ATOM 0 H GLU A 62 0.052 0.436 5.809 1.00 4.13 H new ATOM 0 HA GLU A 62 1.815 2.749 5.240 1.00 5.13 H new ATOM 0 HB2 GLU A 62 -0.419 3.600 5.632 1.00 6.22 H new ATOM 0 HB3 GLU A 62 -0.660 2.516 6.988 1.00 6.22 H new ATOM 0 HG2 GLU A 62 -0.290 4.754 7.812 1.00 6.87 H new ATOM 0 HG3 GLU A 62 1.058 3.738 8.281 1.00 6.87 H new ATOM 976 N ILE A 63 3.112 2.345 7.348 1.00 6.21 N ATOM 977 CA ILE A 63 3.889 2.048 8.534 1.00 6.86 C ATOM 978 C ILE A 63 3.313 2.808 9.719 1.00 8.06 C ATOM 979 O ILE A 63 3.223 4.037 9.708 1.00 8.83 O ATOM 980 CB ILE A 63 5.399 2.340 8.374 1.00 7.28 C ATOM 981 CG1 ILE A 63 5.640 3.722 7.765 1.00 8.01 C ATOM 982 CG2 ILE A 63 6.051 1.260 7.522 1.00 6.40 C ATOM 983 CD1 ILE A 63 7.104 4.105 7.707 1.00 8.75 C ATOM 0 H ILE A 63 3.476 3.109 6.778 1.00 6.21 H new ATOM 0 HA ILE A 63 3.815 0.974 8.706 1.00 6.86 H new ATOM 0 HB ILE A 63 5.852 2.334 9.365 1.00 7.28 H new ATOM 0 HG12 ILE A 63 5.226 3.744 6.757 1.00 8.01 H new ATOM 0 HG13 ILE A 63 5.100 4.468 8.348 1.00 8.01 H new ATOM 0 HG21 ILE A 63 7.114 1.474 7.415 1.00 6.40 H new ATOM 0 HG22 ILE A 63 5.923 0.290 8.003 1.00 6.40 H new ATOM 0 HG23 ILE A 63 5.583 1.242 6.538 1.00 6.40 H new ATOM 0 HD11 ILE A 63 7.204 5.096 7.264 1.00 8.75 H new ATOM 0 HD12 ILE A 63 7.518 4.115 8.715 1.00 8.75 H new ATOM 0 HD13 ILE A 63 7.646 3.380 7.099 1.00 8.75 H new ATOM 995 N ARG A 64 2.978 2.074 10.760 1.00 8.35 N ATOM 996 CA ARG A 64 2.481 2.680 11.980 1.00 9.58 C ATOM 997 C ARG A 64 3.525 2.512 13.066 1.00 10.31 C ATOM 998 O ARG A 64 3.936 1.397 13.359 1.00 10.04 O ATOM 999 CB ARG A 64 1.163 2.025 12.396 1.00 9.70 C ATOM 1000 CG ARG A 64 0.569 2.588 13.675 1.00 11.04 C ATOM 1001 CD ARG A 64 -0.753 1.915 14.014 1.00 11.57 C ATOM 1002 NE ARG A 64 -0.623 0.457 14.128 1.00 12.22 N ATOM 1003 CZ ARG A 64 0.030 -0.171 15.112 1.00 12.91 C ATOM 1004 NH1 ARG A 64 0.560 0.520 16.119 1.00 13.11 N ATOM 1005 NH2 ARG A 64 0.128 -1.497 15.098 1.00 13.54 N ATOM 0 H ARG A 64 3.041 1.056 10.787 1.00 8.35 H new ATOM 0 HA ARG A 64 2.293 3.741 11.817 1.00 9.58 H new ATOM 0 HB2 ARG A 64 0.440 2.144 11.589 1.00 9.70 H new ATOM 0 HB3 ARG A 64 1.326 0.955 12.524 1.00 9.70 H new ATOM 0 HG2 ARG A 64 1.272 2.449 14.497 1.00 11.04 H new ATOM 0 HG3 ARG A 64 0.415 3.662 13.565 1.00 11.04 H new ATOM 0 HD2 ARG A 64 -1.133 2.318 14.953 1.00 11.57 H new ATOM 0 HD3 ARG A 64 -1.487 2.153 13.244 1.00 11.57 H new ATOM 0 HE ARG A 64 -1.061 -0.117 13.407 1.00 12.22 H new ATOM 0 HH11 ARG A 64 0.470 1.536 16.144 1.00 13.11 H new ATOM 0 HH12 ARG A 64 1.056 0.034 16.866 1.00 13.11 H new ATOM 0 HH21 ARG A 64 -0.294 -2.032 14.339 1.00 13.54 H new ATOM 0 HH22 ARG A 64 0.625 -1.980 15.847 1.00 13.54 H new ATOM 1019 N TYR A 65 4.017 3.611 13.597 1.00 11.33 N ATOM 1020 CA TYR A 65 5.096 3.543 14.567 1.00 12.16 C ATOM 1021 C TYR A 65 4.566 3.609 15.990 1.00 13.00 C ATOM 1022 O TYR A 65 3.701 4.425 16.311 1.00 13.74 O ATOM 1023 CB TYR A 65 6.140 4.641 14.312 1.00 13.01 C ATOM 1024 CG TYR A 65 5.618 6.059 14.410 1.00 13.25 C ATOM 1025 CD1 TYR A 65 5.547 6.704 15.635 1.00 13.90 C ATOM 1026 CD2 TYR A 65 5.190 6.747 13.281 1.00 12.98 C ATOM 1027 CE1 TYR A 65 5.068 7.994 15.734 1.00 14.26 C ATOM 1028 CE2 TYR A 65 4.708 8.037 13.373 1.00 13.34 C ATOM 1029 CZ TYR A 65 4.672 8.667 14.577 1.00 13.97 C ATOM 1030 OH TYR A 65 4.167 9.943 14.700 1.00 14.44 O ATOM 0 H TYR A 65 3.694 4.553 13.379 1.00 11.33 H new ATOM 0 HA TYR A 65 5.590 2.579 14.444 1.00 12.16 H new ATOM 0 HB2 TYR A 65 6.954 4.520 15.027 1.00 13.01 H new ATOM 0 HB3 TYR A 65 6.564 4.494 13.319 1.00 13.01 H new ATOM 0 HD1 TYR A 65 5.872 6.188 16.526 1.00 13.90 H new ATOM 0 HD2 TYR A 65 5.235 6.264 12.316 1.00 12.98 H new ATOM 0 HE1 TYR A 65 5.000 8.478 16.697 1.00 14.26 H new ATOM 0 HE2 TYR A 65 4.359 8.547 12.487 1.00 13.34 H new ATOM 0 HH TYR A 65 3.934 10.289 13.813 1.00 14.44 H new ATOM 1040 N THR A 66 5.129 2.782 16.850 1.00 13.03 N ATOM 1041 CA THR A 66 4.801 2.808 18.261 1.00 13.96 C ATOM 1042 C THR A 66 5.885 3.573 19.007 1.00 14.98 C ATOM 1043 O THR A 66 6.997 3.692 18.497 1.00 14.85 O ATOM 1044 CB THR A 66 4.659 1.382 18.842 1.00 13.59 C ATOM 1045 OG1 THR A 66 4.365 1.437 20.246 1.00 13.39 O ATOM 1046 CG2 THR A 66 5.928 0.574 18.625 1.00 13.76 C ATOM 0 H THR A 66 5.821 2.079 16.592 1.00 13.03 H new ATOM 0 HA THR A 66 3.839 3.305 18.384 1.00 13.96 H new ATOM 0 HB THR A 66 3.837 0.894 18.319 1.00 13.59 H new ATOM 0 HG1 THR A 66 4.277 0.527 20.598 1.00 13.39 H new ATOM 0 HG21 THR A 66 5.800 -0.424 19.043 1.00 13.76 H new ATOM 0 HG22 THR A 66 6.132 0.496 17.557 1.00 13.76 H new ATOM 0 HG23 THR A 66 6.764 1.070 19.119 1.00 13.76 H new ATOM 1054 N ALA A 67 5.489 4.251 20.084 1.00 16.10 N ATOM 1055 CA ALA A 67 6.360 5.181 20.816 1.00 17.22 C ATOM 1056 C ALA A 67 7.806 4.699 20.963 1.00 17.28 C ATOM 1057 O ALA A 67 8.731 5.509 20.903 1.00 18.01 O ATOM 1058 CB ALA A 67 5.766 5.481 22.184 1.00 18.28 C ATOM 0 H ALA A 67 4.551 4.173 20.478 1.00 16.10 H new ATOM 0 HA ALA A 67 6.407 6.089 20.215 1.00 17.22 H new ATOM 0 HB1 ALA A 67 6.418 6.171 22.720 1.00 18.28 H new ATOM 0 HB2 ALA A 67 4.781 5.932 22.062 1.00 18.28 H new ATOM 0 HB3 ALA A 67 5.673 4.555 22.751 1.00 18.28 H new ATOM 1064 N ALA A 68 8.009 3.396 21.152 1.00 16.59 N ATOM 1065 CA ALA A 68 9.357 2.850 21.323 1.00 16.65 C ATOM 1066 C ALA A 68 10.180 2.967 20.038 1.00 16.08 C ATOM 1067 O ALA A 68 11.399 2.795 20.047 1.00 16.33 O ATOM 1068 CB ALA A 68 9.283 1.398 21.768 1.00 16.16 C ATOM 0 H ALA A 68 7.263 2.701 21.191 1.00 16.59 H new ATOM 0 HA ALA A 68 9.858 3.437 22.093 1.00 16.65 H new ATOM 0 HB1 ALA A 68 10.292 1.003 21.892 1.00 16.16 H new ATOM 0 HB2 ALA A 68 8.750 1.335 22.717 1.00 16.16 H new ATOM 0 HB3 ALA A 68 8.754 0.813 21.015 1.00 16.16 H new ATOM 1074 N GLY A 69 9.513 3.335 18.953 1.00 15.48 N ATOM 1075 CA GLY A 69 10.182 3.546 17.684 1.00 15.06 C ATOM 1076 C GLY A 69 10.124 2.332 16.778 1.00 13.81 C ATOM 1077 O GLY A 69 10.940 2.193 15.869 1.00 13.55 O ATOM 0 H GLY A 69 8.506 3.493 18.930 1.00 15.48 H new ATOM 0 HA2 GLY A 69 9.726 4.395 17.175 1.00 15.06 H new ATOM 0 HA3 GLY A 69 11.224 3.807 17.867 1.00 15.06 H new ATOM 1081 N GLU A 70 9.107 1.503 16.965 1.00 13.16 N ATOM 1082 CA GLU A 70 8.898 0.350 16.098 1.00 12.00 C ATOM 1083 C GLU A 70 7.791 0.637 15.096 1.00 11.18 C ATOM 1084 O GLU A 70 6.714 1.091 15.472 1.00 11.42 O ATOM 1085 CB GLU A 70 8.548 -0.895 16.910 1.00 11.89 C ATOM 1086 CG GLU A 70 9.648 -1.336 17.859 1.00 11.79 C ATOM 1087 CD GLU A 70 9.311 -2.629 18.567 1.00 12.10 C ATOM 1088 OE1 GLU A 70 8.205 -3.160 18.350 1.00 12.42 O ATOM 1089 OE2 GLU A 70 10.149 -3.118 19.354 1.00 12.16 O ATOM 0 H GLU A 70 8.415 1.606 17.707 1.00 13.16 H new ATOM 0 HA GLU A 70 9.829 0.162 15.563 1.00 12.00 H new ATOM 0 HB2 GLU A 70 7.642 -0.700 17.484 1.00 11.89 H new ATOM 0 HB3 GLU A 70 8.322 -1.712 16.225 1.00 11.89 H new ATOM 0 HG2 GLU A 70 10.577 -1.461 17.302 1.00 11.79 H new ATOM 0 HG3 GLU A 70 9.822 -0.554 18.598 1.00 11.79 H new ATOM 1096 N ARG A 71 8.050 0.347 13.833 1.00 10.32 N ATOM 1097 CA ARG A 71 7.055 0.543 12.788 1.00 9.47 C ATOM 1098 C ARG A 71 6.384 -0.777 12.411 1.00 8.45 C ATOM 1099 O ARG A 71 7.049 -1.783 12.155 1.00 7.94 O ATOM 1100 CB ARG A 71 7.681 1.212 11.563 1.00 9.27 C ATOM 1101 CG ARG A 71 8.848 0.446 10.975 1.00 9.66 C ATOM 1102 CD ARG A 71 9.786 1.370 10.231 1.00 10.46 C ATOM 1103 NE ARG A 71 10.329 2.406 11.108 1.00 11.63 N ATOM 1104 CZ ARG A 71 11.263 3.280 10.736 1.00 12.53 C ATOM 1105 NH1 ARG A 71 11.735 3.267 9.495 1.00 12.45 N ATOM 1106 NH2 ARG A 71 11.709 4.175 11.608 1.00 13.61 N ATOM 0 H ARG A 71 8.941 -0.025 13.504 1.00 10.32 H new ATOM 0 HA ARG A 71 6.283 1.206 13.178 1.00 9.47 H new ATOM 0 HB2 ARG A 71 6.916 1.333 10.797 1.00 9.27 H new ATOM 0 HB3 ARG A 71 8.017 2.211 11.839 1.00 9.27 H new ATOM 0 HG2 ARG A 71 9.390 -0.064 11.771 1.00 9.66 H new ATOM 0 HG3 ARG A 71 8.478 -0.324 10.298 1.00 9.66 H new ATOM 0 HD2 ARG A 71 10.603 0.791 9.802 1.00 10.46 H new ATOM 0 HD3 ARG A 71 9.256 1.837 9.401 1.00 10.46 H new ATOM 0 HE ARG A 71 9.971 2.463 12.062 1.00 11.63 H new ATOM 0 HH11 ARG A 71 11.382 2.586 8.822 1.00 12.45 H new ATOM 0 HH12 ARG A 71 12.450 3.938 9.214 1.00 12.45 H new ATOM 0 HH21 ARG A 71 11.337 4.191 12.558 1.00 13.61 H new ATOM 0 HH22 ARG A 71 12.424 4.847 11.329 1.00 13.61 H new ATOM 1120 N PHE A 72 5.061 -0.753 12.350 1.00 8.37 N ATOM 1121 CA PHE A 72 4.274 -1.909 11.949 1.00 7.66 C ATOM 1122 C PHE A 72 3.701 -1.664 10.560 1.00 6.65 C ATOM 1123 O PHE A 72 3.754 -0.542 10.059 1.00 6.63 O ATOM 1124 CB PHE A 72 3.122 -2.156 12.936 1.00 8.43 C ATOM 1125 CG PHE A 72 3.557 -2.423 14.353 1.00 9.43 C ATOM 1126 CD1 PHE A 72 4.259 -1.473 15.078 1.00 10.27 C ATOM 1127 CD2 PHE A 72 3.257 -3.630 14.961 1.00 9.66 C ATOM 1128 CE1 PHE A 72 4.652 -1.721 16.377 1.00 11.22 C ATOM 1129 CE2 PHE A 72 3.649 -3.884 16.259 1.00 10.58 C ATOM 1130 CZ PHE A 72 4.347 -2.928 16.968 1.00 11.34 C ATOM 0 H PHE A 72 4.502 0.070 12.577 1.00 8.37 H new ATOM 0 HA PHE A 72 4.920 -2.787 11.943 1.00 7.66 H new ATOM 0 HB2 PHE A 72 2.463 -1.288 12.930 1.00 8.43 H new ATOM 0 HB3 PHE A 72 2.535 -3.004 12.584 1.00 8.43 H new ATOM 0 HD1 PHE A 72 4.502 -0.526 14.620 1.00 10.27 H new ATOM 0 HD2 PHE A 72 2.709 -4.382 14.412 1.00 9.66 H new ATOM 0 HE1 PHE A 72 5.198 -0.971 16.930 1.00 11.22 H new ATOM 0 HE2 PHE A 72 3.410 -4.831 16.720 1.00 10.58 H new ATOM 0 HZ PHE A 72 4.654 -3.125 17.985 1.00 11.34 H new ATOM 1140 N PHE A 73 3.062 -2.672 9.993 1.00 6.01 N ATOM 1141 CA PHE A 73 2.393 -2.531 8.710 1.00 5.13 C ATOM 1142 C PHE A 73 0.889 -2.399 8.913 1.00 5.65 C ATOM 1143 O PHE A 73 0.344 -2.906 9.896 1.00 6.52 O ATOM 1144 CB PHE A 73 2.708 -3.725 7.807 1.00 4.45 C ATOM 1145 CG PHE A 73 4.135 -3.763 7.342 1.00 4.17 C ATOM 1146 CD1 PHE A 73 5.119 -4.347 8.120 1.00 4.87 C ATOM 1147 CD2 PHE A 73 4.490 -3.218 6.116 1.00 3.56 C ATOM 1148 CE1 PHE A 73 6.431 -4.385 7.689 1.00 5.10 C ATOM 1149 CE2 PHE A 73 5.801 -3.254 5.680 1.00 3.96 C ATOM 1150 CZ PHE A 73 6.773 -3.839 6.467 1.00 4.77 C ATOM 0 H PHE A 73 2.992 -3.603 10.403 1.00 6.01 H new ATOM 0 HA PHE A 73 2.760 -1.627 8.224 1.00 5.13 H new ATOM 0 HB2 PHE A 73 2.485 -4.646 8.345 1.00 4.45 H new ATOM 0 HB3 PHE A 73 2.051 -3.696 6.938 1.00 4.45 H new ATOM 0 HD1 PHE A 73 4.858 -4.778 9.075 1.00 4.87 H new ATOM 0 HD2 PHE A 73 3.733 -2.761 5.496 1.00 3.56 H new ATOM 0 HE1 PHE A 73 7.189 -4.842 8.308 1.00 5.10 H new ATOM 0 HE2 PHE A 73 6.065 -2.825 4.725 1.00 3.96 H new ATOM 0 HZ PHE A 73 7.798 -3.870 6.128 1.00 4.77 H new ATOM 1160 N VAL A 74 0.234 -1.649 8.032 1.00 5.35 N ATOM 1161 CA VAL A 74 -1.200 -1.396 8.147 1.00 6.10 C ATOM 1162 C VAL A 74 -1.873 -1.411 6.775 1.00 5.48 C ATOM 1163 O VAL A 74 -1.655 -0.513 5.958 1.00 4.99 O ATOM 1164 CB VAL A 74 -1.494 -0.028 8.814 1.00 7.04 C ATOM 1165 CG1 VAL A 74 -2.995 0.201 8.950 1.00 7.95 C ATOM 1166 CG2 VAL A 74 -0.821 0.081 10.172 1.00 7.82 C ATOM 0 H VAL A 74 0.675 -1.204 7.227 1.00 5.35 H new ATOM 0 HA VAL A 74 -1.602 -2.195 8.771 1.00 6.10 H new ATOM 0 HB VAL A 74 -1.082 0.746 8.167 1.00 7.04 H new ATOM 0 HG11 VAL A 74 -3.174 1.168 9.421 1.00 7.95 H new ATOM 0 HG12 VAL A 74 -3.456 0.187 7.962 1.00 7.95 H new ATOM 0 HG13 VAL A 74 -3.429 -0.588 9.564 1.00 7.95 H new ATOM 0 HG21 VAL A 74 -1.047 1.052 10.613 1.00 7.82 H new ATOM 0 HG22 VAL A 74 -1.190 -0.709 10.826 1.00 7.82 H new ATOM 0 HG23 VAL A 74 0.258 -0.021 10.053 1.00 7.82 H new ATOM 1176 N ASP A 75 -2.794 -2.345 6.587 1.00 5.85 N ATOM 1177 CA ASP A 75 -3.627 -2.379 5.385 1.00 5.76 C ATOM 1178 C ASP A 75 -4.847 -1.492 5.590 1.00 6.84 C ATOM 1179 O ASP A 75 -5.390 -1.439 6.691 1.00 7.86 O ATOM 1180 CB ASP A 75 -4.090 -3.811 5.097 1.00 6.10 C ATOM 1181 CG ASP A 75 -4.726 -3.967 3.726 1.00 6.71 C ATOM 1182 OD1 ASP A 75 -5.618 -3.172 3.389 1.00 7.37 O ATOM 1183 OD2 ASP A 75 -4.366 -4.918 2.998 1.00 6.77 O ATOM 0 H ASP A 75 -2.987 -3.094 7.252 1.00 5.85 H new ATOM 0 HA ASP A 75 -3.040 -2.018 4.541 1.00 5.76 H new ATOM 0 HB2 ASP A 75 -3.237 -4.485 5.174 1.00 6.10 H new ATOM 0 HB3 ASP A 75 -4.806 -4.115 5.860 1.00 6.10 H new ATOM 1188 N HIS A 76 -5.269 -0.772 4.556 1.00 6.72 N ATOM 1189 CA HIS A 76 -6.418 0.115 4.691 1.00 7.83 C ATOM 1190 C HIS A 76 -7.665 -0.443 4.009 1.00 8.41 C ATOM 1191 O HIS A 76 -8.761 -0.362 4.556 1.00 9.33 O ATOM 1192 CB HIS A 76 -6.119 1.506 4.127 1.00 7.77 C ATOM 1193 CG HIS A 76 -5.003 2.228 4.811 1.00 7.48 C ATOM 1194 ND1 HIS A 76 -5.017 3.319 5.612 1.00 6.96 N flip ATOM 1195 CD2 HIS A 76 -3.681 1.845 4.713 1.00 7.98 C flip ATOM 1196 CE1 HIS A 76 -3.722 3.570 5.977 1.00 7.17 C flip ATOM 1197 NE2 HIS A 76 -2.937 2.669 5.424 1.00 7.80 N flip ATOM 0 H HIS A 76 -4.841 -0.784 3.630 1.00 6.72 H new ATOM 0 HA HIS A 76 -6.615 0.192 5.760 1.00 7.83 H new ATOM 0 HB2 HIS A 76 -5.877 1.410 3.068 1.00 7.77 H new ATOM 0 HB3 HIS A 76 -7.022 2.113 4.194 1.00 7.77 H new ATOM 0 HD1 HIS A 76 -5.839 3.854 5.891 1.00 6.96 H new ATOM 0 HD2 HIS A 76 -3.314 1.004 4.144 1.00 7.98 H new ATOM 0 HE1 HIS A 76 -3.396 4.377 6.616 1.00 7.17 H new ATOM 1206 N ASN A 77 -7.481 -1.096 2.872 1.00 8.08 N ATOM 1207 CA ASN A 77 -8.601 -1.713 2.153 1.00 8.90 C ATOM 1208 C ASN A 77 -9.090 -2.944 2.907 1.00 9.93 C ATOM 1209 O ASN A 77 -10.244 -3.349 2.798 1.00 10.94 O ATOM 1210 CB ASN A 77 -8.187 -2.061 0.719 1.00 8.45 C ATOM 1211 CG ASN A 77 -6.917 -2.882 0.670 1.00 7.50 C ATOM 1212 OD1 ASN A 77 -6.950 -4.110 0.764 1.00 7.73 O ATOM 1213 ND2 ASN A 77 -5.784 -2.205 0.543 1.00 6.58 N ATOM 0 H ASN A 77 -6.573 -1.216 2.423 1.00 8.08 H new ATOM 0 HA ASN A 77 -9.426 -1.002 2.096 1.00 8.90 H new ATOM 0 HB2 ASN A 77 -8.993 -2.613 0.235 1.00 8.45 H new ATOM 0 HB3 ASN A 77 -8.044 -1.142 0.151 1.00 8.45 H new ATOM 0 HD21 ASN A 77 -4.893 -2.701 0.520 1.00 6.58 H new ATOM 0 HD22 ASN A 77 -5.803 -1.188 0.468 1.00 6.58 H new ATOM 1220 N THR A 78 -8.194 -3.504 3.692 1.00 9.72 N ATOM 1221 CA THR A 78 -8.498 -4.658 4.516 1.00 10.73 C ATOM 1222 C THR A 78 -8.607 -4.241 5.981 1.00 11.01 C ATOM 1223 O THR A 78 -9.230 -4.935 6.783 1.00 11.95 O ATOM 1224 CB THR A 78 -7.423 -5.757 4.370 1.00 10.67 C ATOM 1225 OG1 THR A 78 -7.083 -5.928 2.987 1.00 10.53 O ATOM 1226 CG2 THR A 78 -7.914 -7.081 4.936 1.00 11.27 C ATOM 0 H THR A 78 -7.233 -3.173 3.778 1.00 9.72 H new ATOM 0 HA THR A 78 -9.450 -5.066 4.177 1.00 10.73 H new ATOM 0 HB THR A 78 -6.542 -5.444 4.931 1.00 10.67 H new ATOM 0 HG1 THR A 78 -6.996 -5.050 2.560 1.00 10.53 H new ATOM 0 HG21 THR A 78 -7.137 -7.837 4.820 1.00 11.27 H new ATOM 0 HG22 THR A 78 -8.148 -6.960 5.994 1.00 11.27 H new ATOM 0 HG23 THR A 78 -8.810 -7.396 4.400 1.00 11.27 H new ATOM 1234 N ARG A 79 -7.997 -3.096 6.314 1.00 10.29 N ATOM 1235 CA ARG A 79 -7.973 -2.583 7.687 1.00 10.67 C ATOM 1236 C ARG A 79 -7.381 -3.622 8.628 1.00 10.71 C ATOM 1237 O ARG A 79 -8.095 -4.455 9.191 1.00 11.68 O ATOM 1238 CB ARG A 79 -9.366 -2.150 8.162 1.00 11.99 C ATOM 1239 CG ARG A 79 -9.770 -0.753 7.706 1.00 12.21 C ATOM 1240 CD ARG A 79 -8.681 0.265 8.020 1.00 11.82 C ATOM 1241 NE ARG A 79 -9.169 1.649 8.045 1.00 12.37 N ATOM 1242 CZ ARG A 79 -9.639 2.324 6.989 1.00 12.82 C ATOM 1243 NH1 ARG A 79 -9.751 1.747 5.801 1.00 12.79 N ATOM 1244 NH2 ARG A 79 -10.009 3.592 7.132 1.00 13.45 N ATOM 0 H ARG A 79 -7.509 -2.503 5.642 1.00 10.29 H new ATOM 0 HA ARG A 79 -7.340 -1.696 7.697 1.00 10.67 H new ATOM 0 HB2 ARG A 79 -10.102 -2.867 7.798 1.00 11.99 H new ATOM 0 HB3 ARG A 79 -9.395 -2.188 9.251 1.00 11.99 H new ATOM 0 HG2 ARG A 79 -9.967 -0.760 6.634 1.00 12.21 H new ATOM 0 HG3 ARG A 79 -10.698 -0.461 8.198 1.00 12.21 H new ATOM 0 HD2 ARG A 79 -8.238 0.026 8.987 1.00 11.82 H new ATOM 0 HD3 ARG A 79 -7.889 0.180 7.276 1.00 11.82 H new ATOM 0 HE ARG A 79 -9.148 2.137 8.941 1.00 12.37 H new ATOM 0 HH11 ARG A 79 -9.477 0.772 5.680 1.00 12.79 H new ATOM 0 HH12 ARG A 79 -10.111 2.278 5.008 1.00 12.79 H new ATOM 0 HH21 ARG A 79 -9.934 4.046 8.043 1.00 13.45 H new ATOM 0 HH22 ARG A 79 -10.368 4.112 6.331 1.00 13.45 H new ATOM 1258 N ARG A 80 -6.066 -3.597 8.744 1.00 9.69 N ATOM 1259 CA ARG A 80 -5.347 -4.603 9.517 1.00 9.70 C ATOM 1260 C ARG A 80 -3.927 -4.132 9.792 1.00 8.81 C ATOM 1261 O ARG A 80 -3.278 -3.576 8.911 1.00 7.78 O ATOM 1262 CB ARG A 80 -5.321 -5.923 8.734 1.00 9.56 C ATOM 1263 CG ARG A 80 -4.791 -7.115 9.515 1.00 9.92 C ATOM 1264 CD ARG A 80 -4.831 -8.382 8.672 1.00 10.39 C ATOM 1265 NE ARG A 80 -6.191 -8.711 8.238 1.00 11.07 N ATOM 1266 CZ ARG A 80 -6.486 -9.671 7.357 1.00 11.53 C ATOM 1267 NH1 ARG A 80 -5.519 -10.381 6.782 1.00 11.38 N ATOM 1268 NH2 ARG A 80 -7.753 -9.915 7.042 1.00 12.29 N ATOM 0 H ARG A 80 -5.469 -2.891 8.313 1.00 9.69 H new ATOM 0 HA ARG A 80 -5.854 -4.758 10.469 1.00 9.70 H new ATOM 0 HB2 ARG A 80 -6.332 -6.149 8.395 1.00 9.56 H new ATOM 0 HB3 ARG A 80 -4.709 -5.789 7.842 1.00 9.56 H new ATOM 0 HG2 ARG A 80 -3.767 -6.919 9.834 1.00 9.92 H new ATOM 0 HG3 ARG A 80 -5.385 -7.256 10.418 1.00 9.92 H new ATOM 0 HD2 ARG A 80 -4.192 -8.256 7.798 1.00 10.39 H new ATOM 0 HD3 ARG A 80 -4.423 -9.213 9.247 1.00 10.39 H new ATOM 0 HE ARG A 80 -6.962 -8.173 8.634 1.00 11.07 H new ATOM 0 HH11 ARG A 80 -4.543 -10.194 7.013 1.00 11.38 H new ATOM 0 HH12 ARG A 80 -5.753 -11.112 6.110 1.00 11.38 H new ATOM 0 HH21 ARG A 80 -8.500 -9.370 7.473 1.00 12.29 H new ATOM 0 HH22 ARG A 80 -7.979 -10.648 6.369 1.00 12.29 H new ATOM 1282 N THR A 81 -3.434 -4.387 10.990 1.00 9.29 N ATOM 1283 CA THR A 81 -2.069 -4.020 11.333 1.00 8.71 C ATOM 1284 C THR A 81 -1.266 -5.256 11.749 1.00 8.67 C ATOM 1285 O THR A 81 -1.831 -6.241 12.224 1.00 9.43 O ATOM 1286 CB THR A 81 -2.031 -2.947 12.446 1.00 9.53 C ATOM 1287 OG1 THR A 81 -0.698 -2.437 12.598 1.00 9.44 O ATOM 1288 CG2 THR A 81 -2.519 -3.502 13.777 1.00 10.34 C ATOM 0 H THR A 81 -3.954 -4.844 11.739 1.00 9.29 H new ATOM 0 HA THR A 81 -1.610 -3.589 10.443 1.00 8.71 H new ATOM 0 HB THR A 81 -2.701 -2.140 12.147 1.00 9.53 H new ATOM 0 HG1 THR A 81 -0.218 -2.516 11.747 1.00 9.44 H new ATOM 0 HG21 THR A 81 -2.478 -2.719 14.535 1.00 10.34 H new ATOM 0 HG22 THR A 81 -3.546 -3.851 13.671 1.00 10.34 H new ATOM 0 HG23 THR A 81 -1.883 -4.334 14.080 1.00 10.34 H new ATOM 1296 N THR A 82 0.034 -5.228 11.486 1.00 7.87 N ATOM 1297 CA THR A 82 0.905 -6.364 11.754 1.00 7.87 C ATOM 1298 C THR A 82 2.357 -5.902 11.845 1.00 7.43 C ATOM 1299 O THR A 82 2.770 -5.022 11.103 1.00 6.80 O ATOM 1300 CB THR A 82 0.770 -7.438 10.647 1.00 7.49 C ATOM 1301 OG1 THR A 82 1.710 -8.503 10.857 1.00 7.60 O ATOM 1302 CG2 THR A 82 0.976 -6.833 9.264 1.00 7.78 C ATOM 0 H THR A 82 0.512 -4.422 11.083 1.00 7.87 H new ATOM 0 HA THR A 82 0.604 -6.804 12.704 1.00 7.87 H new ATOM 0 HB THR A 82 -0.241 -7.841 10.701 1.00 7.49 H new ATOM 0 HG1 THR A 82 2.492 -8.367 10.282 1.00 7.60 H new ATOM 0 HG21 THR A 82 0.875 -7.611 8.508 1.00 7.78 H new ATOM 0 HG22 THR A 82 0.228 -6.059 9.090 1.00 7.78 H new ATOM 0 HG23 THR A 82 1.972 -6.395 9.203 1.00 7.78 H new ATOM 1310 N PHE A 83 3.129 -6.474 12.762 1.00 7.93 N ATOM 1311 CA PHE A 83 4.536 -6.105 12.885 1.00 7.83 C ATOM 1312 C PHE A 83 5.350 -6.674 11.724 1.00 7.12 C ATOM 1313 O PHE A 83 6.237 -6.007 11.190 1.00 6.86 O ATOM 1314 CB PHE A 83 5.131 -6.536 14.240 1.00 8.66 C ATOM 1315 CG PHE A 83 4.540 -7.787 14.847 1.00 9.20 C ATOM 1316 CD1 PHE A 83 4.485 -8.978 14.140 1.00 9.56 C ATOM 1317 CD2 PHE A 83 4.055 -7.767 16.145 1.00 9.56 C ATOM 1318 CE1 PHE A 83 3.954 -10.118 14.711 1.00 10.21 C ATOM 1319 CE2 PHE A 83 3.527 -8.905 16.723 1.00 10.23 C ATOM 1320 CZ PHE A 83 3.475 -10.082 16.005 1.00 10.53 C ATOM 0 H PHE A 83 2.812 -7.184 13.422 1.00 7.93 H new ATOM 0 HA PHE A 83 4.590 -5.017 12.843 1.00 7.83 H new ATOM 0 HB2 PHE A 83 6.203 -6.687 14.114 1.00 8.66 H new ATOM 0 HB3 PHE A 83 5.006 -5.717 14.948 1.00 8.66 H new ATOM 0 HD1 PHE A 83 4.863 -9.015 13.129 1.00 9.56 H new ATOM 0 HD2 PHE A 83 4.090 -6.849 16.713 1.00 9.56 H new ATOM 0 HE1 PHE A 83 3.914 -11.037 14.145 1.00 10.21 H new ATOM 0 HE2 PHE A 83 3.155 -8.873 17.736 1.00 10.23 H new ATOM 0 HZ PHE A 83 3.061 -10.973 16.454 1.00 10.53 H new ATOM 1330 N GLU A 84 5.049 -7.910 11.352 1.00 7.12 N ATOM 1331 CA GLU A 84 5.742 -8.580 10.261 1.00 6.82 C ATOM 1332 C GLU A 84 5.237 -8.086 8.908 1.00 6.39 C ATOM 1333 O GLU A 84 4.070 -7.712 8.771 1.00 6.58 O ATOM 1334 CB GLU A 84 5.557 -10.094 10.369 1.00 7.49 C ATOM 1335 CG GLU A 84 6.069 -10.671 11.678 1.00 8.08 C ATOM 1336 CD GLU A 84 5.869 -12.169 11.775 1.00 8.96 C ATOM 1337 OE1 GLU A 84 6.519 -12.914 11.012 1.00 9.19 O ATOM 1338 OE2 GLU A 84 5.059 -12.611 12.618 1.00 9.57 O ATOM 0 H GLU A 84 4.323 -8.473 11.794 1.00 7.12 H new ATOM 0 HA GLU A 84 6.803 -8.344 10.337 1.00 6.82 H new ATOM 0 HB2 GLU A 84 4.498 -10.332 10.265 1.00 7.49 H new ATOM 0 HB3 GLU A 84 6.075 -10.576 9.540 1.00 7.49 H new ATOM 0 HG2 GLU A 84 7.130 -10.443 11.780 1.00 8.08 H new ATOM 0 HG3 GLU A 84 5.557 -10.186 12.509 1.00 8.08 H new