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 Single : A 19 LYS NZ :NH3+ -171:sc= 2.01 (180deg=1.56) USER MOD Single : A 20 LYS NZ :NH3+ -167:sc= -0.0441 (180deg=-0.288) USER MOD Single : A 22 GLN : amide:sc= -0.137 K(o=-0.14,f=-7.4!) USER MOD Single : A 23 SER OG : rot 180:sc= 0.00103 USER MOD Single : A 25 ASN :FLIP amide:sc= -0.626 F(o=-2.1!,f=-0.63) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0.231 K(o=0.23,f=-7.8!) USER MOD Single : A 32 HIS : no HE2:sc= -0.718 K(o=-0.72,f=-3.3!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.219 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.237 K(o=-0.24,f=-1.1) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 134:sc= 1.56 USER MOD Single : A 76 HIS : no HE2:sc= -3.32! C(o=-3.3!,f=-5.6!) USER MOD Single : A 77 ASN : amide:sc= 1.13 K(o=1.1,f=-0.18) USER MOD Single : A 78 THR OG1 : rot -42:sc= 0.142 USER MOD Single : A 81 THR OG1 : rot 28:sc= 0.00535 USER MOD Single : A 82 THR OG1 : rot -31:sc= 0.588 USER MOD ----------------------------------------------------------------- ATOM 186 N PRO A 14 -7.141 4.768 3.062 1.00 2.96 N ATOM 187 CA PRO A 14 -6.129 4.984 4.103 1.00 3.12 C ATOM 188 C PRO A 14 -6.527 6.053 5.128 1.00 3.16 C ATOM 189 O PRO A 14 -5.941 6.117 6.209 1.00 3.95 O ATOM 190 CB PRO A 14 -4.887 5.437 3.324 1.00 3.21 C ATOM 191 CG PRO A 14 -5.200 5.181 1.887 1.00 3.04 C ATOM 192 CD PRO A 14 -6.686 5.292 1.768 1.00 2.83 C ATOM 0 HA PRO A 14 -5.979 4.078 4.691 1.00 3.12 H new ATOM 0 HB2 PRO A 14 -4.679 6.493 3.498 1.00 3.21 H new ATOM 0 HB3 PRO A 14 -4.003 4.882 3.638 1.00 3.21 H new ATOM 0 HG2 PRO A 14 -4.701 5.905 1.243 1.00 3.04 H new ATOM 0 HG3 PRO A 14 -4.856 4.193 1.582 1.00 3.04 H new ATOM 0 HD2 PRO A 14 -7.006 6.322 1.611 1.00 2.83 H new ATOM 0 HD3 PRO A 14 -7.072 4.707 0.933 1.00 2.83 H new ATOM 200 N ASP A 15 -7.503 6.896 4.763 1.00 2.58 N ATOM 201 CA ASP A 15 -8.019 7.983 5.627 1.00 2.76 C ATOM 202 C ASP A 15 -7.004 9.124 5.790 1.00 2.80 C ATOM 203 O ASP A 15 -7.359 10.302 5.753 1.00 3.20 O ATOM 204 CB ASP A 15 -8.420 7.432 7.000 1.00 2.91 C ATOM 205 CG ASP A 15 -9.084 8.464 7.900 1.00 3.39 C ATOM 206 OD1 ASP A 15 -9.429 9.553 7.398 1.00 3.44 O ATOM 207 OD2 ASP A 15 -9.250 8.208 9.111 1.00 4.04 O ATOM 0 H ASP A 15 -7.964 6.848 3.854 1.00 2.58 H new ATOM 0 HA ASP A 15 -8.899 8.396 5.134 1.00 2.76 H new ATOM 0 HB2 ASP A 15 -9.101 6.592 6.861 1.00 2.91 H new ATOM 0 HB3 ASP A 15 -7.533 7.044 7.500 1.00 2.91 H new ATOM 212 N GLY A 16 -5.735 8.773 5.795 1.00 2.64 N ATOM 213 CA GLY A 16 -4.694 9.774 5.793 1.00 2.83 C ATOM 214 C GLY A 16 -4.188 9.993 4.395 1.00 2.74 C ATOM 215 O GLY A 16 -3.881 11.110 3.988 1.00 2.98 O ATOM 0 H GLY A 16 -5.403 7.809 5.800 1.00 2.64 H new ATOM 0 HA2 GLY A 16 -5.078 10.710 6.199 1.00 2.83 H new ATOM 0 HA3 GLY A 16 -3.875 9.459 6.439 1.00 2.83 H new ATOM 219 N TRP A 17 -4.157 8.914 3.643 1.00 2.43 N ATOM 220 CA TRP A 17 -3.745 8.957 2.264 1.00 2.32 C ATOM 221 C TRP A 17 -4.934 8.927 1.336 1.00 2.41 C ATOM 222 O TRP A 17 -6.027 8.513 1.714 1.00 2.63 O ATOM 223 CB TRP A 17 -2.846 7.768 1.931 1.00 2.37 C ATOM 224 CG TRP A 17 -1.526 7.826 2.604 1.00 2.21 C ATOM 225 CD1 TRP A 17 -1.219 7.405 3.860 1.00 2.46 C ATOM 226 CD2 TRP A 17 -0.336 8.371 2.053 1.00 2.15 C ATOM 227 NE1 TRP A 17 0.105 7.651 4.121 1.00 2.74 N ATOM 228 CE2 TRP A 17 0.668 8.249 3.025 1.00 2.55 C ATOM 229 CE3 TRP A 17 -0.029 8.952 0.825 1.00 2.02 C ATOM 230 CZ2 TRP A 17 1.968 8.691 2.808 1.00 2.86 C ATOM 231 CZ3 TRP A 17 1.256 9.392 0.610 1.00 2.16 C ATOM 232 CH2 TRP A 17 2.246 9.254 1.595 1.00 2.62 C ATOM 0 H TRP A 17 -4.417 7.985 3.974 1.00 2.43 H new ATOM 0 HA TRP A 17 -3.198 9.889 2.124 1.00 2.32 H new ATOM 0 HB2 TRP A 17 -3.352 6.846 2.218 1.00 2.37 H new ATOM 0 HB3 TRP A 17 -2.695 7.726 0.852 1.00 2.37 H new ATOM 0 HD1 TRP A 17 -1.913 6.946 4.548 1.00 2.46 H new ATOM 0 HE1 TRP A 17 0.591 7.425 4.989 1.00 2.74 H new ATOM 0 HE3 TRP A 17 -0.783 9.055 0.059 1.00 2.02 H new ATOM 0 HZ2 TRP A 17 2.728 8.593 3.569 1.00 2.86 H new ATOM 0 HZ3 TRP A 17 1.508 9.852 -0.334 1.00 2.16 H new ATOM 0 HH2 TRP A 17 3.248 9.600 1.390 1.00 2.62 H new ATOM 243 N GLU A 18 -4.619 9.107 0.080 1.00 2.32 N ATOM 244 CA GLU A 18 -5.555 8.841 -0.999 1.00 2.54 C ATOM 245 C GLU A 18 -4.821 8.072 -2.088 1.00 2.34 C ATOM 246 O GLU A 18 -3.859 8.574 -2.664 1.00 2.07 O ATOM 247 CB GLU A 18 -6.141 10.143 -1.548 1.00 2.88 C ATOM 248 CG GLU A 18 -7.243 9.929 -2.573 1.00 3.57 C ATOM 249 CD GLU A 18 -7.934 11.217 -2.958 1.00 4.04 C ATOM 250 OE1 GLU A 18 -7.262 12.120 -3.495 1.00 3.72 O ATOM 251 OE2 GLU A 18 -9.154 11.334 -2.734 1.00 4.87 O ATOM 0 H GLU A 18 -3.707 9.442 -0.232 1.00 2.32 H new ATOM 0 HA GLU A 18 -6.390 8.247 -0.626 1.00 2.54 H new ATOM 0 HB2 GLU A 18 -6.536 10.732 -0.720 1.00 2.88 H new ATOM 0 HB3 GLU A 18 -5.342 10.728 -2.003 1.00 2.88 H new ATOM 0 HG2 GLU A 18 -6.820 9.467 -3.465 1.00 3.57 H new ATOM 0 HG3 GLU A 18 -7.978 9.232 -2.171 1.00 3.57 H new ATOM 258 N LYS A 19 -5.226 6.831 -2.304 1.00 2.59 N ATOM 259 CA LYS A 19 -4.590 5.985 -3.300 1.00 2.56 C ATOM 260 C LYS A 19 -5.546 5.636 -4.436 1.00 3.09 C ATOM 261 O LYS A 19 -6.671 5.197 -4.197 1.00 3.59 O ATOM 262 CB LYS A 19 -3.986 4.729 -2.659 1.00 2.67 C ATOM 263 CG LYS A 19 -4.892 3.995 -1.683 1.00 3.13 C ATOM 264 CD LYS A 19 -4.142 2.854 -1.001 1.00 3.46 C ATOM 265 CE LYS A 19 -2.868 3.351 -0.326 1.00 3.61 C ATOM 266 NZ LYS A 19 -2.087 2.249 0.296 1.00 4.50 N ATOM 0 H LYS A 19 -5.994 6.387 -1.801 1.00 2.59 H new ATOM 0 HA LYS A 19 -3.770 6.554 -3.738 1.00 2.56 H new ATOM 0 HB2 LYS A 19 -3.700 4.039 -3.452 1.00 2.67 H new ATOM 0 HB3 LYS A 19 -3.072 5.012 -2.137 1.00 2.67 H new ATOM 0 HG2 LYS A 19 -5.265 4.691 -0.932 1.00 3.13 H new ATOM 0 HG3 LYS A 19 -5.760 3.601 -2.211 1.00 3.13 H new ATOM 0 HD2 LYS A 19 -4.788 2.383 -0.260 1.00 3.46 H new ATOM 0 HD3 LYS A 19 -3.891 2.090 -1.737 1.00 3.46 H new ATOM 0 HE2 LYS A 19 -2.247 3.862 -1.061 1.00 3.61 H new ATOM 0 HE3 LYS A 19 -3.127 4.084 0.438 1.00 3.61 H new ATOM 0 HZ1 LYS A 19 -1.317 2.650 0.869 1.00 4.50 H new ATOM 0 HZ2 LYS A 19 -2.711 1.681 0.904 1.00 4.50 H new ATOM 0 HZ3 LYS A 19 -1.686 1.644 -0.449 1.00 4.50 H new ATOM 280 N LYS A 20 -5.077 5.809 -5.665 1.00 3.04 N ATOM 281 CA LYS A 20 -5.862 5.477 -6.852 1.00 3.61 C ATOM 282 C LYS A 20 -5.067 4.535 -7.759 1.00 3.64 C ATOM 283 O LYS A 20 -3.918 4.818 -8.089 1.00 3.30 O ATOM 284 CB LYS A 20 -6.241 6.757 -7.602 1.00 3.82 C ATOM 285 CG LYS A 20 -7.142 7.677 -6.796 1.00 4.51 C ATOM 286 CD LYS A 20 -7.568 8.899 -7.591 1.00 4.87 C ATOM 287 CE LYS A 20 -8.467 9.810 -6.764 1.00 5.62 C ATOM 288 NZ LYS A 20 -9.692 9.110 -6.287 1.00 6.54 N ATOM 0 H LYS A 20 -4.149 6.180 -5.869 1.00 3.04 H new ATOM 0 HA LYS A 20 -6.778 4.971 -6.546 1.00 3.61 H new ATOM 0 HB2 LYS A 20 -5.332 7.295 -7.873 1.00 3.82 H new ATOM 0 HB3 LYS A 20 -6.743 6.491 -8.532 1.00 3.82 H new ATOM 0 HG2 LYS A 20 -8.027 7.127 -6.475 1.00 4.51 H new ATOM 0 HG3 LYS A 20 -6.620 7.996 -5.894 1.00 4.51 H new ATOM 0 HD2 LYS A 20 -6.686 9.451 -7.914 1.00 4.87 H new ATOM 0 HD3 LYS A 20 -8.095 8.584 -8.492 1.00 4.87 H new ATOM 0 HE2 LYS A 20 -7.909 10.187 -5.907 1.00 5.62 H new ATOM 0 HE3 LYS A 20 -8.754 10.674 -7.363 1.00 5.62 H new ATOM 0 HZ1 LYS A 20 -10.372 9.808 -5.924 1.00 6.54 H new ATOM 0 HZ2 LYS A 20 -10.122 8.586 -7.076 1.00 6.54 H new ATOM 0 HZ3 LYS A 20 -9.439 8.446 -5.528 1.00 6.54 H new ATOM 302 N ILE A 21 -5.640 3.375 -8.068 1.00 4.13 N ATOM 303 CA ILE A 21 -4.927 2.332 -8.810 1.00 4.31 C ATOM 304 C ILE A 21 -5.225 2.365 -10.315 1.00 4.63 C ATOM 305 O ILE A 21 -6.364 2.167 -10.744 1.00 5.09 O ATOM 306 CB ILE A 21 -5.259 0.926 -8.236 1.00 4.79 C ATOM 307 CG1 ILE A 21 -4.724 -0.191 -9.141 1.00 5.07 C ATOM 308 CG2 ILE A 21 -6.759 0.765 -8.024 1.00 5.31 C ATOM 309 CD1 ILE A 21 -3.213 -0.280 -9.187 1.00 5.07 C ATOM 0 H ILE A 21 -6.598 3.131 -7.817 1.00 4.13 H new ATOM 0 HA ILE A 21 -3.863 2.535 -8.685 1.00 4.31 H new ATOM 0 HB ILE A 21 -4.761 0.843 -7.270 1.00 4.79 H new ATOM 0 HG12 ILE A 21 -5.123 -1.145 -8.797 1.00 5.07 H new ATOM 0 HG13 ILE A 21 -5.099 -0.035 -10.153 1.00 5.07 H new ATOM 0 HG21 ILE A 21 -6.965 -0.227 -7.622 1.00 5.31 H new ATOM 0 HG22 ILE A 21 -7.111 1.521 -7.322 1.00 5.31 H new ATOM 0 HG23 ILE A 21 -7.276 0.885 -8.976 1.00 5.31 H new ATOM 0 HD11 ILE A 21 -2.916 -1.094 -9.848 1.00 5.07 H new ATOM 0 HD12 ILE A 21 -2.804 0.659 -9.561 1.00 5.07 H new ATOM 0 HD13 ILE A 21 -2.829 -0.469 -8.184 1.00 5.07 H new ATOM 321 N GLN A 22 -4.178 2.541 -11.115 1.00 4.51 N ATOM 322 CA GLN A 22 -4.297 2.492 -12.558 1.00 4.91 C ATOM 323 C GLN A 22 -3.975 1.083 -13.039 1.00 5.34 C ATOM 324 O GLN A 22 -3.200 0.368 -12.401 1.00 5.26 O ATOM 325 CB GLN A 22 -3.367 3.519 -13.205 1.00 4.62 C ATOM 326 CG GLN A 22 -3.442 3.556 -14.725 1.00 4.92 C ATOM 327 CD GLN A 22 -4.821 3.905 -15.246 1.00 5.22 C ATOM 328 OE1 GLN A 22 -5.779 3.150 -15.070 1.00 5.91 O ATOM 329 NE2 GLN A 22 -4.928 5.049 -15.896 1.00 5.09 N ATOM 0 H GLN A 22 -3.232 2.720 -10.779 1.00 4.51 H new ATOM 0 HA GLN A 22 -5.318 2.740 -12.849 1.00 4.91 H new ATOM 0 HB2 GLN A 22 -3.609 4.508 -12.816 1.00 4.62 H new ATOM 0 HB3 GLN A 22 -2.341 3.302 -12.908 1.00 4.62 H new ATOM 0 HG2 GLN A 22 -2.724 4.285 -15.100 1.00 4.92 H new ATOM 0 HG3 GLN A 22 -3.146 2.584 -15.121 1.00 4.92 H new ATOM 0 HE21 GLN A 22 -4.109 5.644 -16.019 1.00 5.09 H new ATOM 0 HE22 GLN A 22 -5.830 5.338 -16.275 1.00 5.09 H new ATOM 338 N SER A 23 -4.660 0.667 -14.094 1.00 5.91 N ATOM 339 CA SER A 23 -4.591 -0.703 -14.599 1.00 6.43 C ATOM 340 C SER A 23 -3.170 -1.135 -14.982 1.00 6.31 C ATOM 341 O SER A 23 -2.905 -2.327 -15.143 1.00 6.66 O ATOM 342 CB SER A 23 -5.525 -0.832 -15.800 1.00 6.96 C ATOM 343 OG SER A 23 -6.806 -0.308 -15.489 1.00 6.98 O ATOM 0 H SER A 23 -5.284 1.271 -14.629 1.00 5.91 H new ATOM 0 HA SER A 23 -4.903 -1.369 -13.794 1.00 6.43 H new ATOM 0 HB2 SER A 23 -5.105 -0.300 -16.654 1.00 6.96 H new ATOM 0 HB3 SER A 23 -5.614 -1.879 -16.089 1.00 6.96 H new ATOM 0 HG SER A 23 -7.393 -0.396 -16.268 1.00 6.98 H new ATOM 349 N ASP A 24 -2.244 -0.187 -15.033 1.00 5.90 N ATOM 350 CA ASP A 24 -0.845 -0.496 -15.307 1.00 5.89 C ATOM 351 C ASP A 24 -0.105 -0.870 -14.031 1.00 5.75 C ATOM 352 O ASP A 24 1.111 -1.064 -14.045 1.00 6.08 O ATOM 353 CB ASP A 24 -0.142 0.686 -15.962 1.00 5.59 C ATOM 354 CG ASP A 24 -0.227 1.974 -15.157 1.00 6.11 C ATOM 355 OD1 ASP A 24 -0.836 1.951 -14.064 1.00 6.50 O ATOM 356 OD2 ASP A 24 0.301 3.011 -15.605 1.00 6.35 O ATOM 0 H ASP A 24 -2.436 0.804 -14.888 1.00 5.90 H new ATOM 0 HA ASP A 24 -0.832 -1.346 -15.990 1.00 5.89 H new ATOM 0 HB2 ASP A 24 0.907 0.433 -16.116 1.00 5.59 H new ATOM 0 HB3 ASP A 24 -0.577 0.855 -16.947 1.00 5.59 H new ATOM 361 N ASN A 25 -0.874 -1.018 -12.960 1.00 5.39 N ATOM 362 CA ASN A 25 -0.386 -1.481 -11.652 1.00 5.27 C ATOM 363 C ASN A 25 0.196 -0.331 -10.841 1.00 4.75 C ATOM 364 O ASN A 25 0.941 -0.545 -9.883 1.00 4.75 O ATOM 365 CB ASN A 25 0.640 -2.617 -11.774 1.00 5.73 C ATOM 366 CG ASN A 25 0.040 -3.930 -12.256 1.00 5.79 C ATOM 367 OD1 ASN A 25 -1.274 -3.974 -12.441 1.00 6.10 O flip ATOM 368 ND2 ASN A 25 0.757 -4.911 -12.451 1.00 5.88 N flip ATOM 0 H ASN A 25 -1.874 -0.818 -12.968 1.00 5.39 H new ATOM 0 HA ASN A 25 -1.253 -1.880 -11.126 1.00 5.27 H new ATOM 0 HB2 ASN A 25 1.427 -2.312 -12.464 1.00 5.73 H new ATOM 0 HB3 ASN A 25 1.110 -2.776 -10.804 1.00 5.73 H new ATOM 0 HD21 ASN A 25 1.764 -4.845 -12.300 1.00 5.88 H new ATOM 0 HD22 ASN A 25 0.345 -5.790 -12.764 1.00 5.88 H new ATOM 375 N ARG A 26 -0.111 0.892 -11.242 1.00 4.42 N ATOM 376 CA ARG A 26 0.395 2.057 -10.533 1.00 3.96 C ATOM 377 C ARG A 26 -0.686 2.620 -9.636 1.00 3.59 C ATOM 378 O ARG A 26 -1.730 3.051 -10.121 1.00 3.63 O ATOM 379 CB ARG A 26 0.894 3.127 -11.512 1.00 3.97 C ATOM 380 CG ARG A 26 2.010 2.658 -12.443 1.00 4.31 C ATOM 381 CD ARG A 26 3.301 2.330 -11.699 1.00 4.08 C ATOM 382 NE ARG A 26 3.170 1.156 -10.833 1.00 4.30 N ATOM 383 CZ ARG A 26 4.183 0.590 -10.178 1.00 4.23 C ATOM 384 NH1 ARG A 26 5.427 1.004 -10.373 1.00 4.02 N ATOM 385 NH2 ARG A 26 3.957 -0.415 -9.343 1.00 4.81 N ATOM 0 H ARG A 26 -0.702 1.103 -12.046 1.00 4.42 H new ATOM 0 HA ARG A 26 1.242 1.748 -9.920 1.00 3.96 H new ATOM 0 HB2 ARG A 26 0.054 3.470 -12.116 1.00 3.97 H new ATOM 0 HB3 ARG A 26 1.249 3.986 -10.943 1.00 3.97 H new ATOM 0 HG2 ARG A 26 1.676 1.775 -12.988 1.00 4.31 H new ATOM 0 HG3 ARG A 26 2.209 3.433 -13.183 1.00 4.31 H new ATOM 0 HD2 ARG A 26 4.098 2.156 -12.422 1.00 4.08 H new ATOM 0 HD3 ARG A 26 3.598 3.189 -11.097 1.00 4.08 H new ATOM 0 HE ARG A 26 2.243 0.745 -10.724 1.00 4.30 H new ATOM 0 HH11 ARG A 26 5.615 1.762 -11.029 1.00 4.02 H new ATOM 0 HH12 ARG A 26 6.196 0.565 -9.867 1.00 4.02 H new ATOM 0 HH21 ARG A 26 3.006 -0.756 -9.201 1.00 4.81 H new ATOM 0 HH22 ARG A 26 4.734 -0.847 -8.843 1.00 4.81 H new ATOM 399 N VAL A 27 -0.389 2.764 -8.355 1.00 3.34 N ATOM 400 CA VAL A 27 -1.293 3.459 -7.481 1.00 3.01 C ATOM 401 C VAL A 27 -0.730 4.834 -7.213 1.00 2.57 C ATOM 402 O VAL A 27 0.446 4.966 -6.913 1.00 2.50 O ATOM 403 CB VAL A 27 -1.501 2.697 -6.155 1.00 3.07 C ATOM 404 CG1 VAL A 27 -2.590 3.345 -5.322 1.00 2.85 C ATOM 405 CG2 VAL A 27 -1.826 1.236 -6.416 1.00 3.60 C ATOM 0 H VAL A 27 0.459 2.412 -7.911 1.00 3.34 H new ATOM 0 HA VAL A 27 -2.268 3.534 -7.962 1.00 3.01 H new ATOM 0 HB VAL A 27 -0.569 2.744 -5.592 1.00 3.07 H new ATOM 0 HG11 VAL A 27 -2.717 2.789 -4.393 1.00 2.85 H new ATOM 0 HG12 VAL A 27 -2.310 4.374 -5.094 1.00 2.85 H new ATOM 0 HG13 VAL A 27 -3.527 3.339 -5.879 1.00 2.85 H new ATOM 0 HG21 VAL A 27 -1.968 0.720 -5.467 1.00 3.60 H new ATOM 0 HG22 VAL A 27 -2.739 1.166 -7.007 1.00 3.60 H new ATOM 0 HG23 VAL A 27 -1.004 0.772 -6.962 1.00 3.60 H new ATOM 415 N TYR A 28 -1.512 5.872 -7.333 1.00 2.50 N ATOM 416 CA TYR A 28 -0.983 7.148 -6.936 1.00 2.22 C ATOM 417 C TYR A 28 -1.367 7.361 -5.493 1.00 1.94 C ATOM 418 O TYR A 28 -2.441 6.930 -5.074 1.00 2.06 O ATOM 419 CB TYR A 28 -1.544 8.273 -7.813 1.00 2.55 C ATOM 420 CG TYR A 28 -1.242 8.120 -9.289 1.00 2.84 C ATOM 421 CD1 TYR A 28 -1.770 7.061 -10.012 1.00 3.16 C ATOM 422 CD2 TYR A 28 -0.432 9.032 -9.961 1.00 3.17 C ATOM 423 CE1 TYR A 28 -1.502 6.911 -11.359 1.00 3.71 C ATOM 424 CE2 TYR A 28 -0.161 8.892 -11.309 1.00 3.80 C ATOM 425 CZ TYR A 28 -0.670 7.847 -12.001 1.00 4.03 C ATOM 426 OH TYR A 28 -0.437 7.688 -13.352 1.00 4.79 O ATOM 0 H TYR A 28 -2.470 5.867 -7.684 1.00 2.50 H new ATOM 0 HA TYR A 28 0.100 7.162 -7.055 1.00 2.22 H new ATOM 0 HB2 TYR A 28 -2.625 8.319 -7.678 1.00 2.55 H new ATOM 0 HB3 TYR A 28 -1.139 9.224 -7.468 1.00 2.55 H new ATOM 0 HD1 TYR A 28 -2.402 6.341 -9.513 1.00 3.16 H new ATOM 0 HD2 TYR A 28 -0.008 9.864 -9.419 1.00 3.17 H new ATOM 0 HE1 TYR A 28 -1.926 6.086 -11.912 1.00 3.71 H new ATOM 0 HE2 TYR A 28 0.459 9.619 -11.812 1.00 3.80 H new ATOM 0 HH TYR A 28 0.153 8.404 -13.669 1.00 4.79 H new ATOM 436 N PHE A 29 -0.512 8.010 -4.736 1.00 1.79 N ATOM 437 CA PHE A 29 -0.815 8.262 -3.347 1.00 1.73 C ATOM 438 C PHE A 29 -0.626 9.718 -3.016 1.00 1.86 C ATOM 439 O PHE A 29 0.280 10.370 -3.517 1.00 2.06 O ATOM 440 CB PHE A 29 -0.042 7.339 -2.395 1.00 1.99 C ATOM 441 CG PHE A 29 1.442 7.227 -2.592 1.00 2.13 C ATOM 442 CD1 PHE A 29 1.966 6.492 -3.631 1.00 2.08 C ATOM 443 CD2 PHE A 29 2.311 7.793 -1.681 1.00 2.60 C ATOM 444 CE1 PHE A 29 3.328 6.332 -3.758 1.00 2.45 C ATOM 445 CE2 PHE A 29 3.673 7.643 -1.806 1.00 3.04 C ATOM 446 CZ PHE A 29 4.185 6.908 -2.847 1.00 3.07 C ATOM 0 H PHE A 29 0.388 8.369 -5.054 1.00 1.79 H new ATOM 0 HA PHE A 29 -1.867 8.022 -3.194 1.00 1.73 H new ATOM 0 HB2 PHE A 29 -0.221 7.681 -1.376 1.00 1.99 H new ATOM 0 HB3 PHE A 29 -0.469 6.339 -2.476 1.00 1.99 H new ATOM 0 HD1 PHE A 29 1.304 6.037 -4.353 1.00 2.08 H new ATOM 0 HD2 PHE A 29 1.914 8.364 -0.855 1.00 2.60 H new ATOM 0 HE1 PHE A 29 3.726 5.751 -4.577 1.00 2.45 H new ATOM 0 HE2 PHE A 29 4.337 8.102 -1.088 1.00 3.04 H new ATOM 0 HZ PHE A 29 5.253 6.783 -2.950 1.00 3.07 H new ATOM 456 N VAL A 30 -1.579 10.245 -2.288 1.00 1.99 N ATOM 457 CA VAL A 30 -1.632 11.660 -2.010 1.00 2.34 C ATOM 458 C VAL A 30 -1.774 11.893 -0.523 1.00 2.41 C ATOM 459 O VAL A 30 -2.814 11.594 0.068 1.00 2.51 O ATOM 460 CB VAL A 30 -2.811 12.342 -2.744 1.00 2.69 C ATOM 461 CG1 VAL A 30 -2.812 13.845 -2.491 1.00 3.20 C ATOM 462 CG2 VAL A 30 -2.767 12.053 -4.238 1.00 2.66 C ATOM 0 H VAL A 30 -2.339 9.707 -1.872 1.00 1.99 H new ATOM 0 HA VAL A 30 -0.701 12.098 -2.370 1.00 2.34 H new ATOM 0 HB VAL A 30 -3.736 11.926 -2.345 1.00 2.69 H new ATOM 0 HG11 VAL A 30 -3.650 14.302 -3.017 1.00 3.20 H new ATOM 0 HG12 VAL A 30 -2.909 14.034 -1.422 1.00 3.20 H new ATOM 0 HG13 VAL A 30 -1.878 14.275 -2.853 1.00 3.20 H new ATOM 0 HG21 VAL A 30 -3.607 12.545 -4.729 1.00 2.66 H new ATOM 0 HG22 VAL A 30 -1.833 12.430 -4.654 1.00 2.66 H new ATOM 0 HG23 VAL A 30 -2.830 10.977 -4.403 1.00 2.66 H new ATOM 472 N ASN A 31 -0.696 12.337 0.090 1.00 2.50 N ATOM 473 CA ASN A 31 -0.678 12.593 1.514 1.00 2.69 C ATOM 474 C ASN A 31 -1.554 13.803 1.796 1.00 3.18 C ATOM 475 O ASN A 31 -1.646 14.696 0.963 1.00 3.52 O ATOM 476 CB ASN A 31 0.767 12.835 1.970 1.00 2.82 C ATOM 477 CG ASN A 31 0.914 12.993 3.468 1.00 3.09 C ATOM 478 OD1 ASN A 31 0.424 13.952 4.057 1.00 3.51 O ATOM 479 ND2 ASN A 31 1.611 12.059 4.090 1.00 3.11 N ATOM 0 H ASN A 31 0.187 12.529 -0.382 1.00 2.50 H new ATOM 0 HA ASN A 31 -1.067 11.738 2.066 1.00 2.69 H new ATOM 0 HB2 ASN A 31 1.387 12.002 1.639 1.00 2.82 H new ATOM 0 HB3 ASN A 31 1.148 13.731 1.480 1.00 2.82 H new ATOM 0 HD21 ASN A 31 1.759 12.119 5.097 1.00 3.11 H new ATOM 0 HD22 ASN A 31 2.001 11.278 3.563 1.00 3.11 H new ATOM 486 N HIS A 32 -2.298 13.773 2.887 1.00 3.31 N ATOM 487 CA HIS A 32 -3.280 14.820 3.135 1.00 3.83 C ATOM 488 C HIS A 32 -2.738 15.927 4.031 1.00 4.20 C ATOM 489 O HIS A 32 -3.289 17.028 4.062 1.00 4.69 O ATOM 490 CB HIS A 32 -4.577 14.249 3.717 1.00 3.95 C ATOM 491 CG HIS A 32 -5.409 13.507 2.712 1.00 3.74 C ATOM 492 ND1 HIS A 32 -6.694 13.081 2.960 1.00 4.36 N ATOM 493 CD2 HIS A 32 -5.132 13.129 1.445 1.00 3.38 C ATOM 494 CE1 HIS A 32 -7.169 12.478 1.889 1.00 4.42 C ATOM 495 NE2 HIS A 32 -6.243 12.495 0.950 1.00 3.76 N ATOM 0 H HIS A 32 -2.246 13.051 3.605 1.00 3.31 H new ATOM 0 HA HIS A 32 -3.503 15.264 2.165 1.00 3.83 H new ATOM 0 HB2 HIS A 32 -4.332 13.578 4.540 1.00 3.95 H new ATOM 0 HB3 HIS A 32 -5.168 15.064 4.135 1.00 3.95 H new ATOM 0 HD1 HIS A 32 -7.200 13.212 3.836 1.00 4.36 H new ATOM 0 HD2 HIS A 32 -4.204 13.296 0.918 1.00 3.38 H new ATOM 0 HE1 HIS A 32 -8.153 12.042 1.796 1.00 4.42 H new ATOM 504 N LYS A 33 -1.625 15.669 4.698 1.00 4.07 N ATOM 505 CA LYS A 33 -0.990 16.698 5.510 1.00 4.49 C ATOM 506 C LYS A 33 -0.427 17.781 4.602 1.00 4.79 C ATOM 507 O LYS A 33 -0.570 18.972 4.876 1.00 5.24 O ATOM 508 CB LYS A 33 0.109 16.099 6.388 1.00 4.49 C ATOM 509 CG LYS A 33 -0.421 15.192 7.485 1.00 5.01 C ATOM 510 CD LYS A 33 0.708 14.546 8.271 1.00 4.92 C ATOM 511 CE LYS A 33 1.500 13.574 7.412 1.00 5.03 C ATOM 512 NZ LYS A 33 2.658 12.995 8.143 1.00 5.02 N ATOM 0 H LYS A 33 -1.146 14.768 4.695 1.00 4.07 H new ATOM 0 HA LYS A 33 -1.735 17.139 6.172 1.00 4.49 H new ATOM 0 HB2 LYS A 33 0.797 15.533 5.760 1.00 4.49 H new ATOM 0 HB3 LYS A 33 0.683 16.908 6.841 1.00 4.49 H new ATOM 0 HG2 LYS A 33 -1.052 15.768 8.161 1.00 5.01 H new ATOM 0 HG3 LYS A 33 -1.049 14.417 7.045 1.00 5.01 H new ATOM 0 HD2 LYS A 33 1.374 15.319 8.656 1.00 4.92 H new ATOM 0 HD3 LYS A 33 0.298 14.020 9.133 1.00 4.92 H new ATOM 0 HE2 LYS A 33 0.845 12.770 7.077 1.00 5.03 H new ATOM 0 HE3 LYS A 33 1.856 14.088 6.519 1.00 5.03 H new ATOM 0 HZ1 LYS A 33 3.169 12.338 7.519 1.00 5.02 H new ATOM 0 HZ2 LYS A 33 3.298 13.759 8.440 1.00 5.02 H new ATOM 0 HZ3 LYS A 33 2.318 12.482 8.981 1.00 5.02 H new ATOM 526 N ASN A 34 0.262 17.361 3.551 1.00 4.61 N ATOM 527 CA ASN A 34 0.897 18.306 2.639 1.00 4.97 C ATOM 528 C ASN A 34 0.092 18.408 1.351 1.00 4.94 C ATOM 529 O ASN A 34 0.331 19.297 0.528 1.00 5.32 O ATOM 530 CB ASN A 34 2.330 17.866 2.310 1.00 5.05 C ATOM 531 CG ASN A 34 3.217 17.753 3.536 1.00 5.12 C ATOM 532 OD1 ASN A 34 3.350 18.698 4.312 1.00 5.60 O ATOM 533 ND2 ASN A 34 3.843 16.600 3.709 1.00 4.96 N ATOM 0 H ASN A 34 0.396 16.379 3.308 1.00 4.61 H new ATOM 0 HA ASN A 34 0.931 19.280 3.128 1.00 4.97 H new ATOM 0 HB2 ASN A 34 2.300 16.902 1.801 1.00 5.05 H new ATOM 0 HB3 ASN A 34 2.772 18.580 1.614 1.00 5.05 H new ATOM 0 HD21 ASN A 34 4.463 16.471 4.509 1.00 4.96 H new ATOM 0 HD22 ASN A 34 3.706 15.840 3.042 1.00 4.96 H new ATOM 540 N ARG A 35 -0.814 17.448 1.164 1.00 4.55 N ATOM 541 CA ARG A 35 -1.620 17.352 -0.054 1.00 4.59 C ATOM 542 C ARG A 35 -0.699 17.155 -1.247 1.00 4.46 C ATOM 543 O ARG A 35 -0.443 18.081 -2.020 1.00 4.88 O ATOM 544 CB ARG A 35 -2.502 18.592 -0.231 1.00 5.21 C ATOM 545 CG ARG A 35 -3.580 18.432 -1.292 1.00 5.62 C ATOM 546 CD ARG A 35 -4.468 19.663 -1.358 1.00 5.89 C ATOM 547 NE ARG A 35 -3.729 20.848 -1.784 1.00 6.10 N ATOM 548 CZ ARG A 35 -4.137 22.096 -1.564 1.00 6.21 C ATOM 549 NH1 ARG A 35 -5.238 22.325 -0.855 1.00 6.16 N ATOM 550 NH2 ARG A 35 -3.429 23.116 -2.029 1.00 6.62 N ATOM 0 H ARG A 35 -1.010 16.718 1.849 1.00 4.55 H new ATOM 0 HA ARG A 35 -2.288 16.494 0.025 1.00 4.59 H new ATOM 0 HB2 ARG A 35 -2.975 18.829 0.722 1.00 5.21 H new ATOM 0 HB3 ARG A 35 -1.871 19.441 -0.493 1.00 5.21 H new ATOM 0 HG2 ARG A 35 -3.116 18.262 -2.264 1.00 5.62 H new ATOM 0 HG3 ARG A 35 -4.186 17.554 -1.070 1.00 5.62 H new ATOM 0 HD2 ARG A 35 -5.290 19.480 -2.050 1.00 5.89 H new ATOM 0 HD3 ARG A 35 -4.910 19.844 -0.378 1.00 5.89 H new ATOM 0 HE ARG A 35 -2.848 20.712 -2.280 1.00 6.10 H new ATOM 0 HH11 ARG A 35 -5.773 21.543 -0.477 1.00 6.16 H new ATOM 0 HH12 ARG A 35 -5.547 23.283 -0.689 1.00 6.16 H new ATOM 0 HH21 ARG A 35 -2.572 22.944 -2.555 1.00 6.62 H new ATOM 0 HH22 ARG A 35 -3.741 24.072 -1.861 1.00 6.62 H new ATOM 564 N THR A 36 -0.032 16.016 -1.239 1.00 3.91 N ATOM 565 CA THR A 36 1.059 15.755 -2.172 1.00 3.75 C ATOM 566 C THR A 36 0.944 14.370 -2.806 1.00 3.20 C ATOM 567 O THR A 36 0.668 13.388 -2.120 1.00 2.85 O ATOM 568 CB THR A 36 2.403 15.875 -1.442 1.00 3.85 C ATOM 569 OG1 THR A 36 2.253 15.404 -0.093 1.00 4.03 O ATOM 570 CG2 THR A 36 2.887 17.316 -1.432 1.00 4.12 C ATOM 0 H THR A 36 -0.225 15.250 -0.594 1.00 3.91 H new ATOM 0 HA THR A 36 0.999 16.495 -2.970 1.00 3.75 H new ATOM 0 HB THR A 36 3.142 15.270 -1.967 1.00 3.85 H new ATOM 0 HG1 THR A 36 3.110 15.477 0.376 1.00 4.03 H new ATOM 0 HG21 THR A 36 3.841 17.376 -0.909 1.00 4.12 H new ATOM 0 HG22 THR A 36 3.013 17.665 -2.457 1.00 4.12 H new ATOM 0 HG23 THR A 36 2.155 17.942 -0.923 1.00 4.12 H new ATOM 578 N THR A 37 1.105 14.304 -4.124 1.00 3.20 N ATOM 579 CA THR A 37 0.933 13.052 -4.852 1.00 2.81 C ATOM 580 C THR A 37 2.268 12.359 -5.162 1.00 2.67 C ATOM 581 O THR A 37 3.298 13.008 -5.356 1.00 2.94 O ATOM 582 CB THR A 37 0.148 13.279 -6.164 1.00 3.04 C ATOM 583 OG1 THR A 37 -0.083 12.032 -6.834 1.00 3.00 O ATOM 584 CG2 THR A 37 0.893 14.226 -7.092 1.00 3.63 C ATOM 0 H THR A 37 1.354 15.102 -4.709 1.00 3.20 H new ATOM 0 HA THR A 37 0.363 12.393 -4.196 1.00 2.81 H new ATOM 0 HB THR A 37 -0.810 13.729 -5.903 1.00 3.04 H new ATOM 0 HG1 THR A 37 -0.582 12.193 -7.662 1.00 3.00 H new ATOM 0 HG21 THR A 37 0.317 14.367 -8.007 1.00 3.63 H new ATOM 0 HG22 THR A 37 1.030 15.188 -6.597 1.00 3.63 H new ATOM 0 HG23 THR A 37 1.867 13.803 -7.338 1.00 3.63 H new ATOM 592 N GLN A 38 2.212 11.028 -5.202 1.00 2.38 N ATOM 593 CA GLN A 38 3.368 10.181 -5.490 1.00 2.46 C ATOM 594 C GLN A 38 2.912 8.928 -6.245 1.00 2.29 C ATOM 595 O GLN A 38 1.741 8.564 -6.169 1.00 2.10 O ATOM 596 CB GLN A 38 4.088 9.804 -4.195 1.00 2.65 C ATOM 597 CG GLN A 38 4.815 10.967 -3.535 1.00 3.07 C ATOM 598 CD GLN A 38 5.657 10.545 -2.348 1.00 3.33 C ATOM 599 OE1 GLN A 38 5.139 10.240 -1.270 1.00 3.86 O ATOM 600 NE2 GLN A 38 6.965 10.514 -2.541 1.00 3.46 N ATOM 0 H GLN A 38 1.354 10.503 -5.034 1.00 2.38 H new ATOM 0 HA GLN A 38 4.070 10.732 -6.116 1.00 2.46 H new ATOM 0 HB2 GLN A 38 3.362 9.396 -3.492 1.00 2.65 H new ATOM 0 HB3 GLN A 38 4.806 9.012 -4.407 1.00 2.65 H new ATOM 0 HG2 GLN A 38 5.454 11.453 -4.272 1.00 3.07 H new ATOM 0 HG3 GLN A 38 4.084 11.707 -3.210 1.00 3.07 H new ATOM 0 HE21 GLN A 38 7.353 10.774 -3.448 1.00 3.46 H new ATOM 0 HE22 GLN A 38 7.586 10.230 -1.783 1.00 3.46 H new ATOM 609 N TRP A 39 3.815 8.279 -6.984 1.00 2.49 N ATOM 610 CA TRP A 39 3.478 7.060 -7.729 1.00 2.56 C ATOM 611 C TRP A 39 3.821 5.794 -6.934 1.00 2.79 C ATOM 612 O TRP A 39 4.731 5.823 -6.105 1.00 3.11 O ATOM 613 CB TRP A 39 4.193 7.055 -9.085 1.00 2.89 C ATOM 614 CG TRP A 39 5.638 7.459 -9.015 1.00 3.16 C ATOM 615 CD1 TRP A 39 6.672 6.749 -8.473 1.00 3.81 C ATOM 616 CD2 TRP A 39 6.203 8.686 -9.493 1.00 3.25 C ATOM 617 NE1 TRP A 39 7.845 7.458 -8.586 1.00 4.19 N ATOM 618 CE2 TRP A 39 7.582 8.652 -9.212 1.00 3.84 C ATOM 619 CE3 TRP A 39 5.674 9.810 -10.133 1.00 3.30 C ATOM 620 CZ2 TRP A 39 8.438 9.698 -9.550 1.00 4.26 C ATOM 621 CZ3 TRP A 39 6.522 10.847 -10.468 1.00 3.84 C ATOM 622 CH2 TRP A 39 7.890 10.786 -10.175 1.00 4.21 C ATOM 0 H TRP A 39 4.786 8.576 -7.084 1.00 2.49 H new ATOM 0 HA TRP A 39 2.401 7.058 -7.895 1.00 2.56 H new ATOM 0 HB2 TRP A 39 4.126 6.056 -9.516 1.00 2.89 H new ATOM 0 HB3 TRP A 39 3.670 7.730 -9.762 1.00 2.89 H new ATOM 0 HD1 TRP A 39 6.581 5.772 -8.021 1.00 3.81 H new ATOM 0 HE1 TRP A 39 8.760 7.148 -8.259 1.00 4.19 H new ATOM 0 HE3 TRP A 39 4.620 9.867 -10.362 1.00 3.30 H new ATOM 0 HZ2 TRP A 39 9.494 9.652 -9.327 1.00 4.26 H new ATOM 0 HZ3 TRP A 39 6.124 11.720 -10.964 1.00 3.84 H new ATOM 0 HH2 TRP A 39 8.526 11.615 -10.448 1.00 4.21 H new ATOM 633 N GLU A 40 3.106 4.691 -7.232 1.00 2.82 N ATOM 634 CA GLU A 40 3.278 3.377 -6.565 1.00 3.21 C ATOM 635 C GLU A 40 2.429 3.305 -5.293 1.00 3.15 C ATOM 636 O GLU A 40 1.221 3.105 -5.383 1.00 3.33 O ATOM 637 CB GLU A 40 4.752 3.050 -6.270 1.00 3.55 C ATOM 638 CG GLU A 40 5.599 2.896 -7.524 1.00 4.37 C ATOM 639 CD GLU A 40 7.055 2.606 -7.226 1.00 4.74 C ATOM 640 OE1 GLU A 40 7.342 1.538 -6.645 1.00 4.86 O ATOM 641 OE2 GLU A 40 7.919 3.447 -7.555 1.00 5.22 O ATOM 0 H GLU A 40 2.383 4.683 -7.951 1.00 2.82 H new ATOM 0 HA GLU A 40 2.928 2.615 -7.262 1.00 3.21 H new ATOM 0 HB2 GLU A 40 5.175 3.840 -5.650 1.00 3.55 H new ATOM 0 HB3 GLU A 40 4.803 2.128 -5.690 1.00 3.55 H new ATOM 0 HG2 GLU A 40 5.192 2.089 -8.134 1.00 4.37 H new ATOM 0 HG3 GLU A 40 5.530 3.809 -8.116 1.00 4.37 H new ATOM 648 N ASP A 41 3.076 3.301 -4.134 1.00 3.06 N ATOM 649 CA ASP A 41 2.398 3.188 -2.838 1.00 3.14 C ATOM 650 C ASP A 41 3.402 3.630 -1.771 1.00 3.37 C ATOM 651 O ASP A 41 4.604 3.610 -2.055 1.00 3.87 O ATOM 652 CB ASP A 41 1.918 1.736 -2.623 1.00 3.72 C ATOM 653 CG ASP A 41 1.099 1.525 -1.355 1.00 4.51 C ATOM 654 OD1 ASP A 41 1.698 1.357 -0.275 1.00 4.99 O ATOM 655 OD2 ASP A 41 -0.151 1.525 -1.432 1.00 4.85 O ATOM 0 H ASP A 41 4.091 3.376 -4.061 1.00 3.06 H new ATOM 0 HA ASP A 41 1.511 3.819 -2.786 1.00 3.14 H new ATOM 0 HB2 ASP A 41 1.320 1.433 -3.482 1.00 3.72 H new ATOM 0 HB3 ASP A 41 2.788 1.079 -2.593 1.00 3.72 H new ATOM 930 N GLY A 60 5.618 -0.690 -0.362 1.00 3.16 N ATOM 931 CA GLY A 60 4.345 -0.223 -0.864 1.00 3.32 C ATOM 932 C GLY A 60 3.330 -1.341 -0.935 1.00 3.18 C ATOM 933 O GLY A 60 2.528 -1.419 -1.870 1.00 4.03 O ATOM 0 HA2 GLY A 60 3.968 0.571 -0.219 1.00 3.32 H new ATOM 0 HA3 GLY A 60 4.481 0.209 -1.855 1.00 3.32 H new ATOM 937 N TRP A 61 3.294 -2.153 0.105 1.00 2.47 N ATOM 938 CA TRP A 61 2.256 -3.163 0.214 1.00 2.71 C ATOM 939 C TRP A 61 1.364 -2.902 1.416 1.00 3.28 C ATOM 940 O TRP A 61 1.707 -2.110 2.291 1.00 3.41 O ATOM 941 CB TRP A 61 2.832 -4.585 0.169 1.00 2.23 C ATOM 942 CG TRP A 61 3.317 -5.124 1.467 1.00 2.41 C ATOM 943 CD1 TRP A 61 4.584 -5.098 1.928 1.00 2.88 C ATOM 944 CD2 TRP A 61 2.551 -5.837 2.429 1.00 3.08 C ATOM 945 NE1 TRP A 61 4.660 -5.733 3.147 1.00 3.83 N ATOM 946 CE2 TRP A 61 3.412 -6.191 3.477 1.00 3.89 C ATOM 947 CE3 TRP A 61 1.213 -6.203 2.499 1.00 3.50 C ATOM 948 CZ2 TRP A 61 2.969 -6.889 4.598 1.00 4.89 C ATOM 949 CZ3 TRP A 61 0.772 -6.899 3.599 1.00 4.40 C ATOM 950 CH2 TRP A 61 1.646 -7.233 4.642 1.00 5.02 C ATOM 0 H TRP A 61 3.961 -2.135 0.877 1.00 2.47 H new ATOM 0 HA TRP A 61 1.614 -3.087 -0.663 1.00 2.71 H new ATOM 0 HB2 TRP A 61 2.065 -5.256 -0.219 1.00 2.23 H new ATOM 0 HB3 TRP A 61 3.658 -4.601 -0.542 1.00 2.23 H new ATOM 0 HD1 TRP A 61 5.419 -4.644 1.415 1.00 2.88 H new ATOM 0 HE1 TRP A 61 5.504 -5.844 3.710 1.00 3.83 H new ATOM 0 HE3 TRP A 61 0.531 -5.945 1.703 1.00 3.50 H new ATOM 0 HZ2 TRP A 61 3.643 -7.148 5.401 1.00 4.89 H new ATOM 0 HZ3 TRP A 61 -0.265 -7.193 3.660 1.00 4.40 H new ATOM 0 HH2 TRP A 61 1.268 -7.773 5.497 1.00 5.02 H new ATOM 961 N GLU A 62 0.141 -3.389 1.320 1.00 4.13 N ATOM 962 CA GLU A 62 -0.909 -3.024 2.249 1.00 5.13 C ATOM 963 C GLU A 62 -1.566 -4.265 2.832 1.00 5.51 C ATOM 964 O GLU A 62 -1.678 -5.284 2.160 1.00 5.47 O ATOM 965 CB GLU A 62 -1.941 -2.186 1.500 1.00 6.22 C ATOM 966 CG GLU A 62 -2.957 -1.504 2.390 1.00 6.87 C ATOM 967 CD GLU A 62 -3.669 -0.379 1.675 1.00 7.77 C ATOM 968 OE1 GLU A 62 -4.422 -0.663 0.718 1.00 8.64 O ATOM 969 OE2 GLU A 62 -3.505 0.789 2.078 1.00 7.78 O ATOM 0 H GLU A 62 -0.151 -4.047 0.597 1.00 4.13 H new ATOM 0 HA GLU A 62 -0.486 -2.452 3.075 1.00 5.13 H new ATOM 0 HB2 GLU A 62 -1.420 -1.427 0.916 1.00 6.22 H new ATOM 0 HB3 GLU A 62 -2.468 -2.827 0.793 1.00 6.22 H new ATOM 0 HG2 GLU A 62 -3.688 -2.236 2.733 1.00 6.87 H new ATOM 0 HG3 GLU A 62 -2.458 -1.112 3.276 1.00 6.87 H new ATOM 976 N ILE A 63 -2.102 -4.137 4.032 1.00 6.21 N ATOM 977 CA ILE A 63 -2.849 -5.226 4.632 1.00 6.86 C ATOM 978 C ILE A 63 -4.329 -5.106 4.285 1.00 8.06 C ATOM 979 O ILE A 63 -4.973 -4.109 4.607 1.00 8.83 O ATOM 980 CB ILE A 63 -2.676 -5.261 6.166 1.00 7.28 C ATOM 981 CG1 ILE A 63 -2.895 -3.868 6.767 1.00 8.01 C ATOM 982 CG2 ILE A 63 -1.295 -5.791 6.528 1.00 6.40 C ATOM 983 CD1 ILE A 63 -2.796 -3.827 8.275 1.00 8.75 C ATOM 0 H ILE A 63 -2.035 -3.297 4.606 1.00 6.21 H new ATOM 0 HA ILE A 63 -2.453 -6.157 4.226 1.00 6.86 H new ATOM 0 HB ILE A 63 -3.426 -5.932 6.584 1.00 7.28 H new ATOM 0 HG12 ILE A 63 -2.160 -3.182 6.346 1.00 8.01 H new ATOM 0 HG13 ILE A 63 -3.878 -3.505 6.468 1.00 8.01 H new ATOM 0 HG21 ILE A 63 -1.186 -5.811 7.612 1.00 6.40 H new ATOM 0 HG22 ILE A 63 -1.178 -6.800 6.133 1.00 6.40 H new ATOM 0 HG23 ILE A 63 -0.532 -5.142 6.098 1.00 6.40 H new ATOM 0 HD11 ILE A 63 -2.963 -2.808 8.623 1.00 8.75 H new ATOM 0 HD12 ILE A 63 -3.549 -4.486 8.707 1.00 8.75 H new ATOM 0 HD13 ILE A 63 -1.804 -4.158 8.584 1.00 8.75 H new ATOM 995 N ARG A 64 -4.861 -6.114 3.620 1.00 8.35 N ATOM 996 CA ARG A 64 -6.270 -6.109 3.254 1.00 9.58 C ATOM 997 C ARG A 64 -7.084 -6.854 4.300 1.00 10.31 C ATOM 998 O ARG A 64 -6.914 -8.059 4.480 1.00 10.04 O ATOM 999 CB ARG A 64 -6.477 -6.759 1.884 1.00 9.70 C ATOM 1000 CG ARG A 64 -7.839 -6.465 1.282 1.00 11.04 C ATOM 1001 CD ARG A 64 -7.903 -5.046 0.739 1.00 11.57 C ATOM 1002 NE ARG A 64 -9.259 -4.644 0.355 1.00 12.22 N ATOM 1003 CZ ARG A 64 -9.979 -5.204 -0.624 1.00 12.91 C ATOM 1004 NH1 ARG A 64 -9.505 -6.224 -1.335 1.00 13.11 N ATOM 1005 NH2 ARG A 64 -11.187 -4.734 -0.894 1.00 13.54 N ATOM 0 H ARG A 64 -4.346 -6.942 3.323 1.00 8.35 H new ATOM 0 HA ARG A 64 -6.605 -5.073 3.204 1.00 9.58 H new ATOM 0 HB2 ARG A 64 -5.702 -6.409 1.202 1.00 9.70 H new ATOM 0 HB3 ARG A 64 -6.354 -7.838 1.979 1.00 9.70 H new ATOM 0 HG2 ARG A 64 -8.046 -7.174 0.481 1.00 11.04 H new ATOM 0 HG3 ARG A 64 -8.612 -6.604 2.038 1.00 11.04 H new ATOM 0 HD2 ARG A 64 -7.525 -4.356 1.493 1.00 11.57 H new ATOM 0 HD3 ARG A 64 -7.246 -4.963 -0.127 1.00 11.57 H new ATOM 0 HE ARG A 64 -9.687 -3.878 0.874 1.00 12.22 H new ATOM 0 HH11 ARG A 64 -8.575 -6.594 -1.138 1.00 13.11 H new ATOM 0 HH12 ARG A 64 -10.071 -6.635 -2.077 1.00 13.11 H new ATOM 0 HH21 ARG A 64 -11.561 -3.951 -0.358 1.00 13.54 H new ATOM 0 HH22 ARG A 64 -11.743 -5.154 -1.638 1.00 13.54 H new ATOM 1019 N TYR A 65 -8.024 -6.167 4.928 1.00 11.33 N ATOM 1020 CA TYR A 65 -8.897 -6.805 5.903 1.00 12.16 C ATOM 1021 C TYR A 65 -9.903 -7.711 5.201 1.00 13.00 C ATOM 1022 O TYR A 65 -10.844 -7.233 4.569 1.00 13.74 O ATOM 1023 CB TYR A 65 -9.635 -5.756 6.742 1.00 13.01 C ATOM 1024 CG TYR A 65 -8.757 -5.029 7.742 1.00 13.25 C ATOM 1025 CD1 TYR A 65 -7.682 -4.247 7.330 1.00 12.98 C ATOM 1026 CD2 TYR A 65 -9.009 -5.126 9.104 1.00 13.90 C ATOM 1027 CE1 TYR A 65 -6.889 -3.583 8.249 1.00 13.34 C ATOM 1028 CE2 TYR A 65 -8.222 -4.467 10.028 1.00 14.26 C ATOM 1029 CZ TYR A 65 -7.163 -3.698 9.596 1.00 13.97 C ATOM 1030 OH TYR A 65 -6.381 -3.036 10.516 1.00 14.44 O ATOM 0 H TYR A 65 -8.203 -5.173 4.782 1.00 11.33 H new ATOM 0 HA TYR A 65 -8.279 -7.408 6.568 1.00 12.16 H new ATOM 0 HB2 TYR A 65 -10.087 -5.024 6.072 1.00 13.01 H new ATOM 0 HB3 TYR A 65 -10.450 -6.243 7.278 1.00 13.01 H new ATOM 0 HD1 TYR A 65 -7.463 -4.157 6.276 1.00 12.98 H new ATOM 0 HD2 TYR A 65 -9.837 -5.729 9.448 1.00 13.90 H new ATOM 0 HE1 TYR A 65 -6.060 -2.978 7.913 1.00 13.34 H new ATOM 0 HE2 TYR A 65 -8.435 -4.554 11.083 1.00 14.26 H new ATOM 0 HH TYR A 65 -6.710 -3.223 11.420 1.00 14.44 H new ATOM 1040 N THR A 66 -9.756 -9.012 5.397 1.00 13.03 N ATOM 1041 CA THR A 66 -10.713 -9.960 4.867 1.00 13.96 C ATOM 1042 C THR A 66 -11.640 -10.429 5.978 1.00 14.98 C ATOM 1043 O THR A 66 -11.220 -10.465 7.133 1.00 14.85 O ATOM 1044 CB THR A 66 -9.988 -11.150 4.219 1.00 13.59 C ATOM 1045 OG1 THR A 66 -8.981 -10.650 3.327 1.00 13.39 O ATOM 1046 CG2 THR A 66 -10.956 -12.035 3.447 1.00 13.76 C ATOM 0 H THR A 66 -8.985 -9.431 5.918 1.00 13.03 H new ATOM 0 HA THR A 66 -11.310 -9.472 4.097 1.00 13.96 H new ATOM 0 HB THR A 66 -9.536 -11.753 5.007 1.00 13.59 H new ATOM 0 HG1 THR A 66 -8.145 -11.140 3.470 1.00 13.39 H new ATOM 0 HG21 THR A 66 -10.411 -12.867 3.001 1.00 13.76 H new ATOM 0 HG22 THR A 66 -11.716 -12.421 4.126 1.00 13.76 H new ATOM 0 HG23 THR A 66 -11.434 -11.451 2.660 1.00 13.76 H new ATOM 1054 N ALA A 67 -12.932 -10.542 5.656 1.00 16.10 N ATOM 1055 CA ALA A 67 -14.001 -10.773 6.642 1.00 17.22 C ATOM 1056 C ALA A 67 -13.636 -11.743 7.772 1.00 17.28 C ATOM 1057 O ALA A 67 -14.144 -11.611 8.886 1.00 18.01 O ATOM 1058 CB ALA A 67 -15.247 -11.266 5.925 1.00 18.28 C ATOM 0 H ALA A 67 -13.272 -10.476 4.697 1.00 16.10 H new ATOM 0 HA ALA A 67 -14.174 -9.813 7.127 1.00 17.22 H new ATOM 0 HB1 ALA A 67 -16.041 -11.438 6.652 1.00 18.28 H new ATOM 0 HB2 ALA A 67 -15.572 -10.517 5.203 1.00 18.28 H new ATOM 0 HB3 ALA A 67 -15.023 -12.197 5.405 1.00 18.28 H new ATOM 1064 N ALA A 68 -12.758 -12.700 7.500 1.00 16.59 N ATOM 1065 CA ALA A 68 -12.332 -13.660 8.517 1.00 16.65 C ATOM 1066 C ALA A 68 -11.478 -12.995 9.601 1.00 16.08 C ATOM 1067 O ALA A 68 -11.123 -13.625 10.594 1.00 16.33 O ATOM 1068 CB ALA A 68 -11.559 -14.800 7.871 1.00 16.16 C ATOM 0 H ALA A 68 -12.326 -12.834 6.586 1.00 16.59 H new ATOM 0 HA ALA A 68 -13.228 -14.055 8.995 1.00 16.65 H new ATOM 0 HB1 ALA A 68 -11.247 -15.509 8.638 1.00 16.16 H new ATOM 0 HB2 ALA A 68 -12.196 -15.307 7.146 1.00 16.16 H new ATOM 0 HB3 ALA A 68 -10.679 -14.402 7.365 1.00 16.16 H new ATOM 1074 N GLY A 69 -11.198 -11.709 9.426 1.00 15.48 N ATOM 1075 CA GLY A 69 -10.408 -10.966 10.385 1.00 15.06 C ATOM 1076 C GLY A 69 -8.930 -11.021 10.066 1.00 13.81 C ATOM 1077 O GLY A 69 -8.089 -10.679 10.902 1.00 13.55 O ATOM 0 H GLY A 69 -11.510 -11.162 8.624 1.00 15.48 H new ATOM 0 HA2 GLY A 69 -10.737 -9.927 10.399 1.00 15.06 H new ATOM 0 HA3 GLY A 69 -10.578 -11.368 11.384 1.00 15.06 H new ATOM 1081 N GLU A 70 -8.609 -11.480 8.866 1.00 13.16 N ATOM 1082 CA GLU A 70 -7.229 -11.621 8.443 1.00 12.00 C ATOM 1083 C GLU A 70 -6.819 -10.460 7.554 1.00 11.18 C ATOM 1084 O GLU A 70 -7.547 -10.092 6.631 1.00 11.42 O ATOM 1085 CB GLU A 70 -7.030 -12.932 7.678 1.00 11.89 C ATOM 1086 CG GLU A 70 -6.677 -14.137 8.542 1.00 11.79 C ATOM 1087 CD GLU A 70 -7.822 -14.636 9.401 1.00 12.10 C ATOM 1088 OE1 GLU A 70 -8.104 -14.007 10.446 1.00 12.16 O ATOM 1089 OE2 GLU A 70 -8.460 -15.643 9.034 1.00 12.42 O ATOM 0 H GLU A 70 -9.294 -11.763 8.165 1.00 13.16 H new ATOM 0 HA GLU A 70 -6.607 -11.627 9.338 1.00 12.00 H new ATOM 0 HB2 GLU A 70 -7.943 -13.155 7.126 1.00 11.89 H new ATOM 0 HB3 GLU A 70 -6.240 -12.788 6.941 1.00 11.89 H new ATOM 0 HG2 GLU A 70 -6.340 -14.948 7.896 1.00 11.79 H new ATOM 0 HG3 GLU A 70 -5.839 -13.875 9.188 1.00 11.79 H new ATOM 1096 N ARG A 71 -5.633 -9.929 7.788 1.00 10.32 N ATOM 1097 CA ARG A 71 -5.096 -8.884 6.935 1.00 9.47 C ATOM 1098 C ARG A 71 -4.210 -9.482 5.850 1.00 8.45 C ATOM 1099 O ARG A 71 -3.038 -9.781 6.078 1.00 7.94 O ATOM 1100 CB ARG A 71 -4.318 -7.855 7.751 1.00 9.27 C ATOM 1101 CG ARG A 71 -5.208 -6.849 8.461 1.00 9.66 C ATOM 1102 CD ARG A 71 -5.013 -6.899 9.964 1.00 10.46 C ATOM 1103 NE ARG A 71 -5.530 -8.135 10.545 1.00 11.63 N ATOM 1104 CZ ARG A 71 -5.303 -8.510 11.801 1.00 12.53 C ATOM 1105 NH1 ARG A 71 -4.507 -7.784 12.575 1.00 12.45 N ATOM 1106 NH2 ARG A 71 -5.865 -9.614 12.275 1.00 13.61 N ATOM 0 H ARG A 71 -5.024 -10.203 8.559 1.00 10.32 H new ATOM 0 HA ARG A 71 -5.934 -8.375 6.459 1.00 9.47 H new ATOM 0 HB2 ARG A 71 -3.708 -8.374 8.490 1.00 9.27 H new ATOM 0 HB3 ARG A 71 -3.634 -7.321 7.091 1.00 9.27 H new ATOM 0 HG2 ARG A 71 -4.987 -5.846 8.097 1.00 9.66 H new ATOM 0 HG3 ARG A 71 -6.252 -7.052 8.221 1.00 9.66 H new ATOM 0 HD2 ARG A 71 -3.952 -6.807 10.195 1.00 10.46 H new ATOM 0 HD3 ARG A 71 -5.514 -6.046 10.423 1.00 10.46 H new ATOM 0 HE ARG A 71 -6.097 -8.745 9.955 1.00 11.63 H new ATOM 0 HH11 ARG A 71 -4.070 -6.939 12.207 1.00 12.45 H new ATOM 0 HH12 ARG A 71 -4.332 -8.071 13.538 1.00 12.45 H new ATOM 0 HH21 ARG A 71 -6.471 -10.175 11.677 1.00 13.61 H new ATOM 0 HH22 ARG A 71 -5.691 -9.902 13.238 1.00 13.61 H new ATOM 1120 N PHE A 72 -4.796 -9.694 4.683 1.00 8.37 N ATOM 1121 CA PHE A 72 -4.082 -10.262 3.548 1.00 7.66 C ATOM 1122 C PHE A 72 -3.058 -9.262 3.033 1.00 6.65 C ATOM 1123 O PHE A 72 -3.091 -8.084 3.380 1.00 6.63 O ATOM 1124 CB PHE A 72 -5.055 -10.641 2.428 1.00 8.43 C ATOM 1125 CG PHE A 72 -5.938 -11.820 2.743 1.00 9.43 C ATOM 1126 CD1 PHE A 72 -6.307 -12.106 4.047 1.00 10.27 C ATOM 1127 CD2 PHE A 72 -6.420 -12.629 1.727 1.00 9.66 C ATOM 1128 CE1 PHE A 72 -7.135 -13.172 4.332 1.00 11.22 C ATOM 1129 CE2 PHE A 72 -7.246 -13.701 2.007 1.00 10.58 C ATOM 1130 CZ PHE A 72 -7.605 -13.968 3.312 1.00 11.34 C ATOM 0 H PHE A 72 -5.775 -9.479 4.495 1.00 8.37 H new ATOM 0 HA PHE A 72 -3.570 -11.167 3.877 1.00 7.66 H new ATOM 0 HB2 PHE A 72 -5.685 -9.780 2.204 1.00 8.43 H new ATOM 0 HB3 PHE A 72 -4.484 -10.861 1.526 1.00 8.43 H new ATOM 0 HD1 PHE A 72 -5.941 -11.486 4.852 1.00 10.27 H new ATOM 0 HD2 PHE A 72 -6.147 -12.419 0.703 1.00 9.66 H new ATOM 0 HE1 PHE A 72 -7.414 -13.382 5.354 1.00 11.22 H new ATOM 0 HE2 PHE A 72 -7.609 -14.328 1.206 1.00 10.58 H new ATOM 0 HZ PHE A 72 -8.255 -14.802 3.533 1.00 11.34 H new ATOM 1140 N PHE A 73 -2.127 -9.746 2.248 1.00 6.01 N ATOM 1141 CA PHE A 73 -1.053 -8.925 1.742 1.00 5.13 C ATOM 1142 C PHE A 73 -1.401 -8.362 0.368 1.00 5.65 C ATOM 1143 O PHE A 73 -1.786 -9.108 -0.527 1.00 6.52 O ATOM 1144 CB PHE A 73 0.207 -9.798 1.697 1.00 4.45 C ATOM 1145 CG PHE A 73 1.138 -9.562 0.542 1.00 4.17 C ATOM 1146 CD1 PHE A 73 1.787 -8.349 0.409 1.00 3.56 C ATOM 1147 CD2 PHE A 73 1.326 -10.522 -0.429 1.00 4.87 C ATOM 1148 CE1 PHE A 73 2.606 -8.101 -0.671 1.00 3.96 C ATOM 1149 CE2 PHE A 73 2.146 -10.284 -1.510 1.00 5.10 C ATOM 1150 CZ PHE A 73 2.925 -9.184 -1.544 1.00 4.77 C ATOM 0 H PHE A 73 -2.092 -10.718 1.942 1.00 6.01 H new ATOM 0 HA PHE A 73 -0.885 -8.065 2.390 1.00 5.13 H new ATOM 0 HB2 PHE A 73 0.763 -9.644 2.622 1.00 4.45 H new ATOM 0 HB3 PHE A 73 -0.101 -10.843 1.680 1.00 4.45 H new ATOM 0 HD1 PHE A 73 1.650 -7.586 1.161 1.00 3.56 H new ATOM 0 HD2 PHE A 73 0.823 -11.474 -0.341 1.00 4.87 H new ATOM 0 HE1 PHE A 73 2.997 -7.111 -0.852 1.00 3.96 H new ATOM 0 HE2 PHE A 73 2.165 -10.982 -2.334 1.00 5.10 H new ATOM 0 HZ PHE A 73 3.769 -9.124 -2.215 1.00 4.77 H new ATOM 1160 N VAL A 74 -1.251 -7.049 0.199 1.00 5.35 N ATOM 1161 CA VAL A 74 -1.465 -6.430 -1.094 1.00 6.10 C ATOM 1162 C VAL A 74 -0.248 -5.598 -1.482 1.00 5.48 C ATOM 1163 O VAL A 74 -0.122 -4.436 -1.106 1.00 4.99 O ATOM 1164 CB VAL A 74 -2.714 -5.517 -1.094 1.00 7.04 C ATOM 1165 CG1 VAL A 74 -2.964 -4.943 -2.482 1.00 7.95 C ATOM 1166 CG2 VAL A 74 -3.939 -6.271 -0.604 1.00 7.82 C ATOM 0 H VAL A 74 -0.983 -6.402 0.941 1.00 5.35 H new ATOM 0 HA VAL A 74 -1.622 -7.232 -1.815 1.00 6.10 H new ATOM 0 HB VAL A 74 -2.524 -4.691 -0.408 1.00 7.04 H new ATOM 0 HG11 VAL A 74 -3.847 -4.304 -2.458 1.00 7.95 H new ATOM 0 HG12 VAL A 74 -2.100 -4.356 -2.794 1.00 7.95 H new ATOM 0 HG13 VAL A 74 -3.124 -5.757 -3.189 1.00 7.95 H new ATOM 0 HG21 VAL A 74 -4.803 -5.607 -0.614 1.00 7.82 H new ATOM 0 HG22 VAL A 74 -4.128 -7.122 -1.258 1.00 7.82 H new ATOM 0 HG23 VAL A 74 -3.766 -6.626 0.412 1.00 7.82 H new ATOM 1176 N ASP A 75 0.531 -6.157 -2.376 1.00 5.85 N ATOM 1177 CA ASP A 75 1.668 -5.472 -3.004 1.00 5.76 C ATOM 1178 C ASP A 75 1.203 -4.658 -4.209 1.00 6.84 C ATOM 1179 O ASP A 75 0.428 -5.160 -5.028 1.00 7.86 O ATOM 1180 CB ASP A 75 2.709 -6.519 -3.440 1.00 6.10 C ATOM 1181 CG ASP A 75 3.739 -6.001 -4.426 1.00 6.71 C ATOM 1182 OD1 ASP A 75 3.382 -5.758 -5.595 1.00 7.37 O ATOM 1183 OD2 ASP A 75 4.915 -5.850 -4.039 1.00 6.77 O ATOM 0 H ASP A 75 0.403 -7.115 -2.702 1.00 5.85 H new ATOM 0 HA ASP A 75 2.117 -4.788 -2.284 1.00 5.76 H new ATOM 0 HB2 ASP A 75 3.225 -6.892 -2.555 1.00 6.10 H new ATOM 0 HB3 ASP A 75 2.190 -7.367 -3.887 1.00 6.10 H new ATOM 1188 N HIS A 76 1.587 -3.380 -4.288 1.00 6.72 N ATOM 1189 CA HIS A 76 1.109 -2.533 -5.379 1.00 7.83 C ATOM 1190 C HIS A 76 2.193 -2.336 -6.425 1.00 8.41 C ATOM 1191 O HIS A 76 2.179 -1.364 -7.180 1.00 9.33 O ATOM 1192 CB HIS A 76 0.644 -1.165 -4.862 1.00 7.77 C ATOM 1193 CG HIS A 76 -0.401 -1.227 -3.789 1.00 7.48 C ATOM 1194 ND1 HIS A 76 -0.109 -1.464 -2.463 1.00 6.96 N ATOM 1195 CD2 HIS A 76 -1.747 -1.092 -3.853 1.00 7.98 C ATOM 1196 CE1 HIS A 76 -1.226 -1.474 -1.763 1.00 7.17 C ATOM 1197 NE2 HIS A 76 -2.232 -1.250 -2.582 1.00 7.80 N ATOM 0 H HIS A 76 2.212 -2.920 -3.626 1.00 6.72 H new ATOM 0 HA HIS A 76 0.259 -3.042 -5.834 1.00 7.83 H new ATOM 0 HB2 HIS A 76 1.508 -0.623 -4.478 1.00 7.77 H new ATOM 0 HB3 HIS A 76 0.252 -0.588 -5.700 1.00 7.77 H new ATOM 0 HD1 HIS A 76 0.826 -1.609 -2.082 1.00 6.96 H new ATOM 0 HD2 HIS A 76 -2.330 -0.896 -4.741 1.00 7.98 H new ATOM 0 HE1 HIS A 76 -1.303 -1.638 -0.698 1.00 7.17 H new ATOM 1206 N ASN A 77 3.093 -3.293 -6.503 1.00 8.08 N ATOM 1207 CA ASN A 77 4.161 -3.264 -7.483 1.00 8.90 C ATOM 1208 C ASN A 77 3.828 -4.214 -8.613 1.00 9.93 C ATOM 1209 O ASN A 77 3.888 -3.853 -9.785 1.00 10.94 O ATOM 1210 CB ASN A 77 5.482 -3.657 -6.831 1.00 8.45 C ATOM 1211 CG ASN A 77 5.806 -2.781 -5.643 1.00 7.50 C ATOM 1212 OD1 ASN A 77 6.066 -1.591 -5.791 1.00 7.73 O ATOM 1213 ND2 ASN A 77 5.767 -3.356 -4.454 1.00 6.58 N ATOM 0 H ASN A 77 3.106 -4.110 -5.893 1.00 8.08 H new ATOM 0 HA ASN A 77 4.262 -2.254 -7.881 1.00 8.90 H new ATOM 0 HB2 ASN A 77 5.434 -4.698 -6.512 1.00 8.45 H new ATOM 0 HB3 ASN A 77 6.285 -3.585 -7.565 1.00 8.45 H new ATOM 0 HD21 ASN A 77 5.957 -2.807 -3.616 1.00 6.58 H new ATOM 0 HD22 ASN A 77 5.547 -4.349 -4.375 1.00 6.58 H new ATOM 1220 N THR A 78 3.416 -5.413 -8.240 1.00 9.72 N ATOM 1221 CA THR A 78 2.996 -6.410 -9.201 1.00 10.73 C ATOM 1222 C THR A 78 1.482 -6.615 -9.103 1.00 11.01 C ATOM 1223 O THR A 78 0.904 -7.423 -9.830 1.00 11.95 O ATOM 1224 CB THR A 78 3.743 -7.746 -8.972 1.00 10.67 C ATOM 1225 OG1 THR A 78 3.583 -8.616 -10.098 1.00 10.53 O ATOM 1226 CG2 THR A 78 3.253 -8.444 -7.711 1.00 11.27 C ATOM 0 H THR A 78 3.364 -5.719 -7.268 1.00 9.72 H new ATOM 0 HA THR A 78 3.243 -6.058 -10.203 1.00 10.73 H new ATOM 0 HB THR A 78 4.801 -7.512 -8.850 1.00 10.67 H new ATOM 0 HG1 THR A 78 2.654 -8.581 -10.409 1.00 10.53 H new ATOM 0 HG21 THR A 78 3.797 -9.379 -7.578 1.00 11.27 H new ATOM 0 HG22 THR A 78 3.423 -7.799 -6.849 1.00 11.27 H new ATOM 0 HG23 THR A 78 2.187 -8.654 -7.802 1.00 11.27 H new ATOM 1234 N ARG A 79 0.850 -5.826 -8.224 1.00 10.29 N ATOM 1235 CA ARG A 79 -0.602 -5.855 -8.039 1.00 10.67 C ATOM 1236 C ARG A 79 -1.054 -7.244 -7.597 1.00 10.71 C ATOM 1237 O ARG A 79 -1.645 -7.995 -8.375 1.00 11.68 O ATOM 1238 CB ARG A 79 -1.309 -5.431 -9.336 1.00 11.99 C ATOM 1239 CG ARG A 79 -2.694 -4.815 -9.144 1.00 12.21 C ATOM 1240 CD ARG A 79 -3.768 -5.860 -8.864 1.00 11.82 C ATOM 1241 NE ARG A 79 -3.827 -6.899 -9.896 1.00 12.37 N ATOM 1242 CZ ARG A 79 -4.136 -6.685 -11.179 1.00 12.82 C ATOM 1243 NH1 ARG A 79 -4.492 -5.476 -11.598 1.00 12.79 N ATOM 1244 NH2 ARG A 79 -4.126 -7.696 -12.038 1.00 13.45 N ATOM 0 H ARG A 79 1.330 -5.154 -7.625 1.00 10.29 H new ATOM 0 HA ARG A 79 -0.873 -5.148 -7.255 1.00 10.67 H new ATOM 0 HB2 ARG A 79 -0.677 -4.712 -9.858 1.00 11.99 H new ATOM 0 HB3 ARG A 79 -1.402 -6.303 -9.983 1.00 11.99 H new ATOM 0 HG2 ARG A 79 -2.660 -4.104 -8.318 1.00 12.21 H new ATOM 0 HG3 ARG A 79 -2.964 -4.252 -10.038 1.00 12.21 H new ATOM 0 HD2 ARG A 79 -3.574 -6.324 -7.897 1.00 11.82 H new ATOM 0 HD3 ARG A 79 -4.738 -5.368 -8.793 1.00 11.82 H new ATOM 0 HE ARG A 79 -3.617 -7.857 -9.614 1.00 12.37 H new ATOM 0 HH11 ARG A 79 -4.532 -4.699 -10.939 1.00 12.79 H new ATOM 0 HH12 ARG A 79 -4.726 -5.325 -12.579 1.00 12.79 H new ATOM 0 HH21 ARG A 79 -3.883 -8.634 -11.719 1.00 13.45 H new ATOM 0 HH22 ARG A 79 -4.361 -7.535 -13.017 1.00 13.45 H new ATOM 1258 N ARG A 80 -0.602 -7.656 -6.423 1.00 9.69 N ATOM 1259 CA ARG A 80 -0.821 -9.026 -5.987 1.00 9.70 C ATOM 1260 C ARG A 80 -1.308 -9.093 -4.547 1.00 8.81 C ATOM 1261 O ARG A 80 -0.622 -8.634 -3.630 1.00 7.78 O ATOM 1262 CB ARG A 80 0.480 -9.820 -6.114 1.00 9.56 C ATOM 1263 CG ARG A 80 0.321 -11.314 -5.880 1.00 9.92 C ATOM 1264 CD ARG A 80 -0.546 -11.954 -6.953 1.00 10.39 C ATOM 1265 NE ARG A 80 -0.083 -11.614 -8.298 1.00 11.07 N ATOM 1266 CZ ARG A 80 1.053 -12.052 -8.840 1.00 11.53 C ATOM 1267 NH1 ARG A 80 1.770 -12.994 -8.240 1.00 11.38 N ATOM 1268 NH2 ARG A 80 1.447 -11.562 -10.006 1.00 12.29 N ATOM 0 H ARG A 80 -0.089 -7.071 -5.763 1.00 9.69 H new ATOM 0 HA ARG A 80 -1.593 -9.455 -6.626 1.00 9.70 H new ATOM 0 HB2 ARG A 80 0.894 -9.661 -7.110 1.00 9.56 H new ATOM 0 HB3 ARG A 80 1.204 -9.426 -5.401 1.00 9.56 H new ATOM 0 HG2 ARG A 80 1.302 -11.789 -5.871 1.00 9.92 H new ATOM 0 HG3 ARG A 80 -0.125 -11.485 -4.900 1.00 9.92 H new ATOM 0 HD2 ARG A 80 -0.538 -13.037 -6.829 1.00 10.39 H new ATOM 0 HD3 ARG A 80 -1.578 -11.626 -6.830 1.00 10.39 H new ATOM 0 HE ARG A 80 -0.671 -10.999 -8.861 1.00 11.07 H new ATOM 0 HH11 ARG A 80 1.453 -13.390 -7.355 1.00 11.38 H new ATOM 0 HH12 ARG A 80 2.638 -13.322 -8.664 1.00 11.38 H new ATOM 0 HH21 ARG A 80 0.883 -10.857 -10.480 1.00 12.29 H new ATOM 0 HH22 ARG A 80 2.315 -11.890 -10.430 1.00 12.29 H new ATOM 1282 N THR A 81 -2.415 -9.793 -4.341 1.00 9.29 N ATOM 1283 CA THR A 81 -2.873 -10.092 -3.000 1.00 8.71 C ATOM 1284 C THR A 81 -2.484 -11.527 -2.643 1.00 8.67 C ATOM 1285 O THR A 81 -2.327 -12.370 -3.530 1.00 9.43 O ATOM 1286 CB THR A 81 -4.399 -9.895 -2.844 1.00 9.53 C ATOM 1287 OG1 THR A 81 -4.774 -10.036 -1.468 1.00 9.44 O ATOM 1288 CG2 THR A 81 -5.175 -10.893 -3.690 1.00 10.34 C ATOM 0 H THR A 81 -3.008 -10.161 -5.085 1.00 9.29 H new ATOM 0 HA THR A 81 -2.392 -9.393 -2.316 1.00 8.71 H new ATOM 0 HB THR A 81 -4.644 -8.891 -3.189 1.00 9.53 H new ATOM 0 HG1 THR A 81 -4.017 -9.791 -0.896 1.00 9.44 H new ATOM 0 HG21 THR A 81 -6.244 -10.728 -3.558 1.00 10.34 H new ATOM 0 HG22 THR A 81 -4.914 -10.760 -4.740 1.00 10.34 H new ATOM 0 HG23 THR A 81 -4.923 -11.907 -3.379 1.00 10.34 H new ATOM 1296 N THR A 82 -2.208 -11.766 -1.371 1.00 7.87 N ATOM 1297 CA THR A 82 -1.717 -13.064 -0.915 1.00 7.87 C ATOM 1298 C THR A 82 -1.952 -13.214 0.586 1.00 7.43 C ATOM 1299 O THR A 82 -2.007 -12.223 1.307 1.00 6.80 O ATOM 1300 CB THR A 82 -0.204 -13.221 -1.199 1.00 7.49 C ATOM 1301 OG1 THR A 82 0.096 -12.799 -2.536 1.00 7.60 O ATOM 1302 CG2 THR A 82 0.245 -14.665 -1.032 1.00 7.78 C ATOM 0 H THR A 82 -2.315 -11.075 -0.628 1.00 7.87 H new ATOM 0 HA THR A 82 -2.262 -13.834 -1.460 1.00 7.87 H new ATOM 0 HB THR A 82 0.329 -12.599 -0.480 1.00 7.49 H new ATOM 0 HG1 THR A 82 -0.675 -12.974 -3.115 1.00 7.60 H new ATOM 0 HG21 THR A 82 1.313 -14.740 -1.239 1.00 7.78 H new ATOM 0 HG22 THR A 82 0.049 -14.991 -0.010 1.00 7.78 H new ATOM 0 HG23 THR A 82 -0.305 -15.300 -1.727 1.00 7.78 H new ATOM 1310 N PHE A 83 -2.085 -14.447 1.053 1.00 7.93 N ATOM 1311 CA PHE A 83 -2.246 -14.700 2.479 1.00 7.83 C ATOM 1312 C PHE A 83 -0.926 -14.430 3.198 1.00 7.12 C ATOM 1313 O PHE A 83 -0.848 -13.568 4.075 1.00 6.86 O ATOM 1314 CB PHE A 83 -2.684 -16.148 2.740 1.00 8.66 C ATOM 1315 CG PHE A 83 -4.063 -16.502 2.238 1.00 9.20 C ATOM 1316 CD1 PHE A 83 -4.357 -16.506 0.881 1.00 9.56 C ATOM 1317 CD2 PHE A 83 -5.065 -16.839 3.133 1.00 9.56 C ATOM 1318 CE1 PHE A 83 -5.618 -16.844 0.433 1.00 10.23 C ATOM 1319 CE2 PHE A 83 -6.327 -17.175 2.689 1.00 10.21 C ATOM 1320 CZ PHE A 83 -6.605 -17.178 1.337 1.00 10.53 C ATOM 0 H PHE A 83 -2.085 -15.284 0.470 1.00 7.93 H new ATOM 0 HA PHE A 83 -3.021 -14.034 2.859 1.00 7.83 H new ATOM 0 HB2 PHE A 83 -1.962 -16.819 2.274 1.00 8.66 H new ATOM 0 HB3 PHE A 83 -2.646 -16.334 3.813 1.00 8.66 H new ATOM 0 HD1 PHE A 83 -3.590 -16.242 0.168 1.00 9.56 H new ATOM 0 HD2 PHE A 83 -4.855 -16.839 4.192 1.00 9.56 H new ATOM 0 HE1 PHE A 83 -5.832 -16.847 -0.626 1.00 10.23 H new ATOM 0 HE2 PHE A 83 -7.098 -17.436 3.399 1.00 10.21 H new ATOM 0 HZ PHE A 83 -7.593 -17.441 0.988 1.00 10.53 H new ATOM 1330 N GLU A 84 0.123 -15.110 2.747 1.00 7.12 N ATOM 1331 CA GLU A 84 1.468 -14.906 3.272 1.00 6.82 C ATOM 1332 C GLU A 84 2.284 -14.047 2.304 1.00 6.39 C ATOM 1333 O GLU A 84 1.708 -13.212 1.606 1.00 6.58 O ATOM 1334 CB GLU A 84 2.150 -16.260 3.497 1.00 7.49 C ATOM 1335 CG GLU A 84 2.123 -17.155 2.271 1.00 8.08 C ATOM 1336 CD GLU A 84 2.847 -18.469 2.472 1.00 8.96 C ATOM 1337 OE1 GLU A 84 3.398 -18.674 3.572 1.00 9.19 O ATOM 1338 OE2 GLU A 84 2.868 -19.302 1.541 1.00 9.57 O ATOM 0 H GLU A 84 0.065 -15.814 2.011 1.00 7.12 H new ATOM 0 HA GLU A 84 1.405 -14.385 4.227 1.00 6.82 H new ATOM 0 HB2 GLU A 84 3.185 -16.093 3.794 1.00 7.49 H new ATOM 0 HB3 GLU A 84 1.660 -16.773 4.324 1.00 7.49 H new ATOM 0 HG2 GLU A 84 1.087 -17.357 2.000 1.00 8.08 H new ATOM 0 HG3 GLU A 84 2.574 -16.624 1.432 1.00 8.08 H new