USER MOD reduce.3.24.130724 H: found=0, std=0, add=561, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 552 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 60 CYS SG : rot 120:sc= -1.2 USER MOD Set 1.2: A 65 CYS SG : rot 142:sc= -1.51 USER MOD Set 1.3: A 81 HIS : no HE2:sc= -3.98! C(o=-9.4!,f=-8.7!) USER MOD Set 1.4: A 85 HIS : no HD1:sc= -2.72 K(o=-9.4,f=-11!) USER MOD Set 2.1: A 16 CYS SG : rot -115:sc= -0.966 USER MOD Set 2.2: A 31 CYS SG : rot -45:sc= 0.963 USER MOD Set 2.3: A 44 HIS : no HD1:sc= -2.7 K(o=-11,f=-12!) USER MOD Set 2.4: A 49 HIS : no HE2:sc= -8.31! C(o=-11!,f=-12!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0999) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 29:sc= 0.147 USER MOD Single : A 34 THR OG1 : rot 43:sc= 0.308 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.141 USER MOD Single : A 38 MET CE :methyl 140:sc= 0 (180deg=-0.0193) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=-0.0097) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 109:sc= 1.25 USER MOD Single : A 47 MET CE :methyl 156:sc= -0.244 (180deg=-0.966) USER MOD Single : A 55 GLN : amide:sc= -5.17! K(o=-5.2!,f=-0.78) USER MOD Single : A 56 ASN : amide:sc= -0.159 X(o=-0.16,f=-0.0057) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 HIS : no HD1:sc= -3.23 K(o=-3.2,f=-3.9!) USER MOD Single : A 61 TYR OH : rot 26:sc= -0.866 USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 SER OG : rot 180:sc= -0.086 USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 159:sc=-0.00401 (180deg=-0.696) USER MOD Single : A 76 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 LYS NZ :NH3+ 157:sc= -0.344 (180deg=-1.3!) USER MOD Single : A 80 ASN : amide:sc= -0.206 K(o=-0.21,f=-1.2) USER MOD Single : A 86 THR OG1 : rot -11:sc= 0.101 USER MOD ----------------------------------------------------------------- ATOM 155 N GLU A 13 -14.021 9.000 0.320 1.00 0.00 N ATOM 156 CA GLU A 13 -13.698 7.894 1.213 1.00 0.00 C ATOM 157 C GLU A 13 -12.639 6.986 0.594 1.00 0.00 C ATOM 158 O GLU A 13 -12.953 6.099 -0.200 1.00 0.00 O ATOM 159 CB GLU A 13 -14.956 7.084 1.533 1.00 0.00 C ATOM 160 CG GLU A 13 -16.090 7.305 0.546 1.00 0.00 C ATOM 161 CD GLU A 13 -17.265 6.379 0.791 1.00 0.00 C ATOM 162 OE1 GLU A 13 -17.041 5.158 0.926 1.00 0.00 O ATOM 163 OE2 GLU A 13 -18.410 6.876 0.846 1.00 0.00 O ATOM 0 HA GLU A 13 -13.298 8.312 2.137 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -14.701 6.024 1.549 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -15.301 7.344 2.534 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -16.427 8.339 0.612 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -15.719 7.155 -0.468 1.00 0.00 H new ATOM 170 N LEU A 14 -11.384 7.215 0.963 1.00 0.00 N ATOM 171 CA LEU A 14 -10.277 6.419 0.445 1.00 0.00 C ATOM 172 C LEU A 14 -10.462 4.943 0.782 1.00 0.00 C ATOM 173 O LEU A 14 -10.498 4.563 1.953 1.00 0.00 O ATOM 174 CB LEU A 14 -8.950 6.921 1.016 1.00 0.00 C ATOM 175 CG LEU A 14 -8.682 8.420 0.873 1.00 0.00 C ATOM 176 CD1 LEU A 14 -8.262 9.017 2.207 1.00 0.00 C ATOM 177 CD2 LEU A 14 -7.618 8.673 -0.186 1.00 0.00 C ATOM 0 H LEU A 14 -11.107 7.945 1.619 1.00 0.00 H new ATOM 0 HA LEU A 14 -10.263 6.526 -0.640 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -8.913 6.665 2.075 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -8.139 6.379 0.529 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.605 8.906 0.556 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.076 10.084 2.086 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.056 8.868 2.938 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.352 8.527 2.555 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.440 9.745 -0.274 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.693 8.174 0.102 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.958 8.282 -1.145 1.00 0.00 H new ATOM 189 N SER A 15 -10.579 4.115 -0.251 1.00 0.00 N ATOM 190 CA SER A 15 -10.762 2.680 -0.064 1.00 0.00 C ATOM 191 C SER A 15 -9.484 1.920 -0.404 1.00 0.00 C ATOM 192 O SER A 15 -8.887 2.128 -1.461 1.00 0.00 O ATOM 193 CB SER A 15 -11.916 2.175 -0.932 1.00 0.00 C ATOM 194 OG SER A 15 -12.960 3.130 -0.999 1.00 0.00 O ATOM 0 H SER A 15 -10.550 4.413 -1.226 1.00 0.00 H new ATOM 0 HA SER A 15 -11.001 2.503 0.985 1.00 0.00 H new ATOM 0 HB2 SER A 15 -11.552 1.959 -1.936 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.300 1.240 -0.524 1.00 0.00 H new ATOM 0 HG SER A 15 -13.684 2.784 -1.561 1.00 0.00 H new ATOM 200 N CYS A 16 -9.070 1.038 0.499 1.00 0.00 N ATOM 201 CA CYS A 16 -7.862 0.246 0.297 1.00 0.00 C ATOM 202 C CYS A 16 -8.153 -0.979 -0.565 1.00 0.00 C ATOM 203 O CYS A 16 -8.514 -2.040 -0.054 1.00 0.00 O ATOM 204 CB CYS A 16 -7.282 -0.190 1.644 1.00 0.00 C ATOM 205 SG CYS A 16 -6.055 -1.531 1.526 1.00 0.00 S ATOM 0 H CYS A 16 -9.553 0.853 1.378 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.132 0.868 -0.221 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.818 0.672 2.124 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.097 -0.514 2.291 1.00 0.00 H new ATOM 0 HG CYS A 16 -6.514 -2.593 2.120 1.00 0.00 H new ATOM 210 N LYS A 17 -7.994 -0.826 -1.875 1.00 0.00 N ATOM 211 CA LYS A 17 -8.237 -1.918 -2.809 1.00 0.00 C ATOM 212 C LYS A 17 -7.096 -2.930 -2.773 1.00 0.00 C ATOM 213 O LYS A 17 -6.447 -3.184 -3.787 1.00 0.00 O ATOM 214 CB LYS A 17 -8.405 -1.374 -4.229 1.00 0.00 C ATOM 215 CG LYS A 17 -9.552 -0.388 -4.371 1.00 0.00 C ATOM 216 CD LYS A 17 -10.896 -1.097 -4.402 1.00 0.00 C ATOM 217 CE LYS A 17 -11.949 -0.265 -5.117 1.00 0.00 C ATOM 218 NZ LYS A 17 -12.525 0.783 -4.230 1.00 0.00 N ATOM 0 H LYS A 17 -7.697 0.045 -2.314 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.156 -2.422 -2.508 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.479 -0.887 -4.535 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.567 -2.208 -4.912 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.531 0.318 -3.541 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.424 0.191 -5.285 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.789 -2.059 -4.903 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.224 -1.303 -3.383 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.506 0.206 -5.994 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.746 -0.917 -5.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.350 1.214 -4.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.819 0.353 -3.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.809 1.515 -4.047 1.00 0.00 H new ATOM 232 N TRP A 18 -6.858 -3.504 -1.599 1.00 0.00 N ATOM 233 CA TRP A 18 -5.796 -4.489 -1.432 1.00 0.00 C ATOM 234 C TRP A 18 -6.362 -5.904 -1.421 1.00 0.00 C ATOM 235 O TRP A 18 -6.880 -6.367 -0.404 1.00 0.00 O ATOM 236 CB TRP A 18 -5.026 -4.225 -0.137 1.00 0.00 C ATOM 237 CG TRP A 18 -3.928 -5.214 0.115 1.00 0.00 C ATOM 238 CD1 TRP A 18 -4.060 -6.469 0.637 1.00 0.00 C ATOM 239 CD2 TRP A 18 -2.532 -5.029 -0.144 1.00 0.00 C ATOM 240 NE1 TRP A 18 -2.830 -7.075 0.719 1.00 0.00 N ATOM 241 CE2 TRP A 18 -1.876 -6.213 0.245 1.00 0.00 C ATOM 242 CE3 TRP A 18 -1.773 -3.979 -0.667 1.00 0.00 C ATOM 243 CZ2 TRP A 18 -0.498 -6.374 0.127 1.00 0.00 C ATOM 244 CZ3 TRP A 18 -0.405 -4.140 -0.784 1.00 0.00 C ATOM 245 CH2 TRP A 18 0.220 -5.330 -0.389 1.00 0.00 C ATOM 0 H TRP A 18 -7.386 -3.304 -0.749 1.00 0.00 H new ATOM 0 HA TRP A 18 -5.114 -4.397 -2.277 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -4.600 -3.222 -0.174 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -5.722 -4.245 0.701 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -4.994 -6.919 0.941 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -2.655 -8.015 1.075 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -2.246 -3.058 -0.974 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -0.014 -7.290 0.432 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 0.192 -3.335 -1.187 1.00 0.00 H new ATOM 0 HH2 TRP A 18 1.291 -5.425 -0.494 1.00 0.00 H new ATOM 256 N ILE A 19 -6.261 -6.586 -2.557 1.00 0.00 N ATOM 257 CA ILE A 19 -6.763 -7.949 -2.676 1.00 0.00 C ATOM 258 C ILE A 19 -5.725 -8.961 -2.203 1.00 0.00 C ATOM 259 O ILE A 19 -4.964 -9.505 -3.003 1.00 0.00 O ATOM 260 CB ILE A 19 -7.160 -8.278 -4.127 1.00 0.00 C ATOM 261 CG1 ILE A 19 -8.329 -7.398 -4.572 1.00 0.00 C ATOM 262 CG2 ILE A 19 -7.519 -9.751 -4.258 1.00 0.00 C ATOM 263 CD1 ILE A 19 -8.115 -6.742 -5.918 1.00 0.00 C ATOM 0 H ILE A 19 -5.836 -6.217 -3.408 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.647 -8.016 -2.042 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.308 -8.073 -4.775 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -9.234 -8.004 -4.612 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.496 -6.624 -3.823 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.797 -9.967 -5.289 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.660 -10.361 -3.978 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -8.357 -9.981 -3.600 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.984 -6.134 -6.169 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.229 -6.109 -5.877 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.978 -7.510 -6.679 1.00 0.00 H new ATOM 275 N ASP A 20 -5.700 -9.209 -0.898 1.00 0.00 N ATOM 276 CA ASP A 20 -4.757 -10.158 -0.318 1.00 0.00 C ATOM 277 C ASP A 20 -4.865 -11.518 -1.000 1.00 0.00 C ATOM 278 O ASP A 20 -5.591 -11.674 -1.982 1.00 0.00 O ATOM 279 CB ASP A 20 -5.008 -10.306 1.184 1.00 0.00 C ATOM 280 CG ASP A 20 -3.734 -10.194 1.997 1.00 0.00 C ATOM 281 OD1 ASP A 20 -2.644 -10.411 1.427 1.00 0.00 O ATOM 282 OD2 ASP A 20 -3.826 -9.889 3.204 1.00 0.00 O ATOM 0 H ASP A 20 -6.322 -8.766 -0.222 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.750 -9.772 -0.474 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.712 -9.540 1.509 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.476 -11.271 1.378 1.00 0.00 H new ATOM 287 N GLU A 21 -4.138 -12.498 -0.474 1.00 0.00 N ATOM 288 CA GLU A 21 -4.151 -13.844 -1.034 1.00 0.00 C ATOM 289 C GLU A 21 -4.450 -14.880 0.046 1.00 0.00 C ATOM 290 O GLU A 21 -5.111 -15.886 -0.210 1.00 0.00 O ATOM 291 CB GLU A 21 -2.809 -14.157 -1.700 1.00 0.00 C ATOM 292 CG GLU A 21 -2.788 -15.490 -2.430 1.00 0.00 C ATOM 293 CD GLU A 21 -1.590 -15.632 -3.349 1.00 0.00 C ATOM 294 OE1 GLU A 21 -1.678 -15.183 -4.511 1.00 0.00 O ATOM 295 OE2 GLU A 21 -0.566 -16.193 -2.906 1.00 0.00 O ATOM 0 H GLU A 21 -3.533 -12.385 0.339 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.940 -13.890 -1.785 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.569 -13.362 -2.406 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.027 -14.156 -0.941 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.780 -16.300 -1.700 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.703 -15.596 -3.013 1.00 0.00 H new ATOM 383 N PRO A 27 -14.018 -15.689 -2.286 1.00 0.00 N ATOM 384 CA PRO A 27 -12.712 -15.710 -2.952 1.00 0.00 C ATOM 385 C PRO A 27 -11.919 -14.430 -2.714 1.00 0.00 C ATOM 386 O PRO A 27 -12.469 -13.419 -2.276 1.00 0.00 O ATOM 387 CB PRO A 27 -13.073 -15.848 -4.433 1.00 0.00 C ATOM 388 CG PRO A 27 -14.444 -15.277 -4.545 1.00 0.00 C ATOM 389 CD PRO A 27 -15.131 -15.593 -3.245 1.00 0.00 C ATOM 0 HA PRO A 27 -12.076 -16.512 -2.577 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -12.367 -15.308 -5.064 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -13.052 -16.891 -4.750 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -14.406 -14.201 -4.715 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -14.981 -15.714 -5.387 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -15.838 -14.812 -2.964 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -15.693 -16.525 -3.303 1.00 0.00 H new ATOM 397 N LYS A 28 -10.624 -14.478 -3.006 1.00 0.00 N ATOM 398 CA LYS A 28 -9.755 -13.322 -2.826 1.00 0.00 C ATOM 399 C LYS A 28 -10.499 -12.028 -3.140 1.00 0.00 C ATOM 400 O LYS A 28 -10.570 -11.605 -4.295 1.00 0.00 O ATOM 401 CB LYS A 28 -8.519 -13.442 -3.720 1.00 0.00 C ATOM 402 CG LYS A 28 -7.557 -14.533 -3.284 1.00 0.00 C ATOM 403 CD LYS A 28 -6.607 -14.920 -4.405 1.00 0.00 C ATOM 404 CE LYS A 28 -6.807 -16.367 -4.831 1.00 0.00 C ATOM 405 NZ LYS A 28 -5.941 -16.730 -5.987 1.00 0.00 N ATOM 0 H LYS A 28 -10.153 -15.307 -3.369 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.440 -13.295 -1.783 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.839 -13.639 -4.743 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.993 -12.487 -3.728 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.984 -14.191 -2.422 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.120 -15.410 -2.964 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.765 -14.263 -5.260 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.578 -14.775 -4.077 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.587 -17.026 -3.991 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.852 -16.526 -5.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.107 -17.723 -6.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.168 -16.118 -6.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.942 -16.603 -5.726 1.00 0.00 H new ATOM 419 N LYS A 29 -11.050 -11.401 -2.107 1.00 0.00 N ATOM 420 CA LYS A 29 -11.787 -10.154 -2.271 1.00 0.00 C ATOM 421 C LYS A 29 -10.902 -8.953 -1.950 1.00 0.00 C ATOM 422 O LYS A 29 -9.753 -9.110 -1.537 1.00 0.00 O ATOM 423 CB LYS A 29 -13.023 -10.145 -1.370 1.00 0.00 C ATOM 424 CG LYS A 29 -12.719 -9.800 0.077 1.00 0.00 C ATOM 425 CD LYS A 29 -13.809 -10.300 1.011 1.00 0.00 C ATOM 426 CE LYS A 29 -13.862 -9.482 2.293 1.00 0.00 C ATOM 427 NZ LYS A 29 -15.210 -9.529 2.924 1.00 0.00 N ATOM 0 H LYS A 29 -11.000 -11.737 -1.145 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.104 -10.083 -3.312 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.743 -9.427 -1.762 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -13.498 -11.125 -1.409 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.763 -10.239 0.364 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.617 -8.720 0.181 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.774 -10.250 0.506 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.630 -11.347 1.253 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -13.119 -9.859 2.995 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.599 -8.447 2.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.206 -8.960 3.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -15.916 -9.146 2.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -15.451 -10.514 3.155 1.00 0.00 H new ATOM 441 N SER A 30 -11.445 -7.755 -2.142 1.00 0.00 N ATOM 442 CA SER A 30 -10.704 -6.528 -1.874 1.00 0.00 C ATOM 443 C SER A 30 -10.779 -6.159 -0.396 1.00 0.00 C ATOM 444 O SER A 30 -11.865 -5.990 0.159 1.00 0.00 O ATOM 445 CB SER A 30 -11.251 -5.381 -2.727 1.00 0.00 C ATOM 446 OG SER A 30 -12.655 -5.261 -2.579 1.00 0.00 O ATOM 0 H SER A 30 -12.395 -7.608 -2.482 1.00 0.00 H new ATOM 0 HA SER A 30 -9.659 -6.699 -2.134 1.00 0.00 H new ATOM 0 HB2 SER A 30 -10.770 -4.447 -2.437 1.00 0.00 H new ATOM 0 HB3 SER A 30 -11.006 -5.554 -3.775 1.00 0.00 H new ATOM 0 HG SER A 30 -12.918 -5.575 -1.689 1.00 0.00 H new ATOM 452 N CYS A 31 -9.617 -6.036 0.236 1.00 0.00 N ATOM 453 CA CYS A 31 -9.549 -5.687 1.650 1.00 0.00 C ATOM 454 C CYS A 31 -10.590 -4.628 2.001 1.00 0.00 C ATOM 455 O CYS A 31 -11.265 -4.721 3.026 1.00 0.00 O ATOM 456 CB CYS A 31 -8.150 -5.179 2.005 1.00 0.00 C ATOM 457 SG CYS A 31 -8.095 -4.131 3.494 1.00 0.00 S ATOM 0 H CYS A 31 -8.709 -6.173 -0.209 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.761 -6.585 2.230 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.491 -6.035 2.151 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.755 -4.613 1.161 1.00 0.00 H new ATOM 0 HG CYS A 31 -9.072 -3.274 3.458 1.00 0.00 H new ATOM 462 N ASP A 32 -10.715 -3.623 1.142 1.00 0.00 N ATOM 463 CA ASP A 32 -11.675 -2.546 1.359 1.00 0.00 C ATOM 464 C ASP A 32 -11.389 -1.819 2.669 1.00 0.00 C ATOM 465 O ASP A 32 -10.676 -2.332 3.531 1.00 0.00 O ATOM 466 CB ASP A 32 -13.101 -3.100 1.369 1.00 0.00 C ATOM 467 CG ASP A 32 -13.679 -3.237 -0.026 1.00 0.00 C ATOM 468 OD1 ASP A 32 -13.288 -2.446 -0.910 1.00 0.00 O ATOM 469 OD2 ASP A 32 -14.523 -4.134 -0.234 1.00 0.00 O ATOM 0 H ASP A 32 -10.164 -3.531 0.289 1.00 0.00 H new ATOM 0 HA ASP A 32 -11.576 -1.833 0.540 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -13.106 -4.074 1.858 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -13.739 -2.443 1.960 1.00 0.00 H new ATOM 474 N ARG A 33 -11.950 -0.623 2.810 1.00 0.00 N ATOM 475 CA ARG A 33 -11.753 0.176 4.014 1.00 0.00 C ATOM 476 C ARG A 33 -12.220 1.612 3.796 1.00 0.00 C ATOM 477 O ARG A 33 -12.593 1.994 2.686 1.00 0.00 O ATOM 478 CB ARG A 33 -10.280 0.163 4.425 1.00 0.00 C ATOM 479 CG ARG A 33 -9.989 -0.725 5.624 1.00 0.00 C ATOM 480 CD ARG A 33 -10.109 0.045 6.930 1.00 0.00 C ATOM 481 NE ARG A 33 -11.501 0.222 7.335 1.00 0.00 N ATOM 482 CZ ARG A 33 -11.867 0.811 8.468 1.00 0.00 C ATOM 483 NH1 ARG A 33 -10.949 1.278 9.303 1.00 0.00 N ATOM 484 NH2 ARG A 33 -13.154 0.936 8.767 1.00 0.00 N ATOM 0 H ARG A 33 -12.544 -0.186 2.106 1.00 0.00 H new ATOM 0 HA ARG A 33 -12.349 -0.264 4.813 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.679 -0.173 3.580 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.967 1.182 4.654 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.682 -1.566 5.632 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -8.985 -1.140 5.536 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -9.568 -0.485 7.714 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -9.637 1.021 6.820 1.00 0.00 H new ATOM 0 HE ARG A 33 -12.232 -0.126 6.714 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.959 1.185 9.076 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.233 1.730 10.172 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -13.863 0.580 8.127 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.434 1.388 9.637 1.00 0.00 H new ATOM 498 N THR A 34 -12.196 2.405 4.863 1.00 0.00 N ATOM 499 CA THR A 34 -12.618 3.798 4.789 1.00 0.00 C ATOM 500 C THR A 34 -11.732 4.687 5.655 1.00 0.00 C ATOM 501 O THR A 34 -11.750 4.591 6.882 1.00 0.00 O ATOM 502 CB THR A 34 -14.084 3.966 5.233 1.00 0.00 C ATOM 503 OG1 THR A 34 -14.292 3.316 6.492 1.00 0.00 O ATOM 504 CG2 THR A 34 -15.033 3.386 4.194 1.00 0.00 C ATOM 0 H THR A 34 -11.889 2.106 5.788 1.00 0.00 H new ATOM 0 HA THR A 34 -12.525 4.101 3.746 1.00 0.00 H new ATOM 0 HB THR A 34 -14.290 5.031 5.336 1.00 0.00 H new ATOM 0 HG1 THR A 34 -13.538 3.509 7.088 1.00 0.00 H new ATOM 0 HG21 THR A 34 -16.062 3.516 4.529 1.00 0.00 H new ATOM 0 HG22 THR A 34 -14.892 3.902 3.244 1.00 0.00 H new ATOM 0 HG23 THR A 34 -14.825 2.324 4.064 1.00 0.00 H new ATOM 512 N PHE A 35 -10.959 5.553 5.008 1.00 0.00 N ATOM 513 CA PHE A 35 -10.065 6.459 5.719 1.00 0.00 C ATOM 514 C PHE A 35 -10.402 7.914 5.404 1.00 0.00 C ATOM 515 O PHE A 35 -10.747 8.250 4.271 1.00 0.00 O ATOM 516 CB PHE A 35 -8.609 6.169 5.349 1.00 0.00 C ATOM 517 CG PHE A 35 -8.213 4.735 5.554 1.00 0.00 C ATOM 518 CD1 PHE A 35 -7.952 4.250 6.825 1.00 0.00 C ATOM 519 CD2 PHE A 35 -8.102 3.873 4.475 1.00 0.00 C ATOM 520 CE1 PHE A 35 -7.586 2.930 7.016 1.00 0.00 C ATOM 521 CE2 PHE A 35 -7.737 2.552 4.660 1.00 0.00 C ATOM 522 CZ PHE A 35 -7.480 2.080 5.933 1.00 0.00 C ATOM 0 H PHE A 35 -10.934 5.646 3.993 1.00 0.00 H new ATOM 0 HA PHE A 35 -10.199 6.296 6.788 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -8.448 6.436 4.305 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.957 6.807 5.946 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -8.035 4.910 7.676 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.303 4.237 3.478 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -7.383 2.564 8.012 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -7.653 1.890 3.811 1.00 0.00 H new ATOM 0 HZ PHE A 35 -7.197 1.048 6.081 1.00 0.00 H new ATOM 532 N SER A 36 -10.300 8.771 6.414 1.00 0.00 N ATOM 533 CA SER A 36 -10.598 10.189 6.247 1.00 0.00 C ATOM 534 C SER A 36 -9.343 10.966 5.863 1.00 0.00 C ATOM 535 O SER A 36 -9.420 12.037 5.260 1.00 0.00 O ATOM 536 CB SER A 36 -11.193 10.762 7.534 1.00 0.00 C ATOM 537 OG SER A 36 -12.521 11.211 7.326 1.00 0.00 O ATOM 0 H SER A 36 -10.013 8.509 7.357 1.00 0.00 H new ATOM 0 HA SER A 36 -11.327 10.290 5.443 1.00 0.00 H new ATOM 0 HB2 SER A 36 -11.181 10.001 8.314 1.00 0.00 H new ATOM 0 HB3 SER A 36 -10.577 11.589 7.886 1.00 0.00 H new ATOM 0 HG SER A 36 -12.880 11.571 8.164 1.00 0.00 H new ATOM 543 N THR A 37 -8.184 10.419 6.217 1.00 0.00 N ATOM 544 CA THR A 37 -6.911 11.060 5.912 1.00 0.00 C ATOM 545 C THR A 37 -6.047 10.171 5.024 1.00 0.00 C ATOM 546 O THR A 37 -5.946 8.965 5.248 1.00 0.00 O ATOM 547 CB THR A 37 -6.130 11.397 7.196 1.00 0.00 C ATOM 548 OG1 THR A 37 -6.182 10.293 8.106 1.00 0.00 O ATOM 549 CG2 THR A 37 -6.700 12.639 7.866 1.00 0.00 C ATOM 0 H THR A 37 -8.101 9.533 6.715 1.00 0.00 H new ATOM 0 HA THR A 37 -7.141 11.984 5.382 1.00 0.00 H new ATOM 0 HB THR A 37 -5.093 11.593 6.922 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.682 10.515 8.919 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.132 12.857 8.771 1.00 0.00 H new ATOM 0 HG22 THR A 37 -6.632 13.485 7.182 1.00 0.00 H new ATOM 0 HG23 THR A 37 -7.744 12.465 8.126 1.00 0.00 H new ATOM 557 N MET A 38 -5.425 10.776 4.017 1.00 0.00 N ATOM 558 CA MET A 38 -4.567 10.038 3.097 1.00 0.00 C ATOM 559 C MET A 38 -3.438 9.339 3.847 1.00 0.00 C ATOM 560 O MET A 38 -2.955 8.289 3.424 1.00 0.00 O ATOM 561 CB MET A 38 -3.986 10.981 2.041 1.00 0.00 C ATOM 562 CG MET A 38 -2.864 10.361 1.224 1.00 0.00 C ATOM 563 SD MET A 38 -2.937 10.821 -0.518 1.00 0.00 S ATOM 564 CE MET A 38 -4.025 9.551 -1.158 1.00 0.00 C ATOM 0 H MET A 38 -5.499 11.774 3.818 1.00 0.00 H new ATOM 0 HA MET A 38 -5.174 9.280 2.603 1.00 0.00 H new ATOM 0 HB2 MET A 38 -4.784 11.295 1.368 1.00 0.00 H new ATOM 0 HB3 MET A 38 -3.612 11.879 2.533 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.904 10.671 1.638 1.00 0.00 H new ATOM 0 HG3 MET A 38 -2.913 9.276 1.312 1.00 0.00 H new ATOM 0 HE1 MET A 38 -4.709 9.990 -1.885 1.00 0.00 H new ATOM 0 HE2 MET A 38 -3.433 8.774 -1.641 1.00 0.00 H new ATOM 0 HE3 MET A 38 -4.597 9.115 -0.339 1.00 0.00 H new ATOM 574 N HIS A 39 -3.021 9.929 4.963 1.00 0.00 N ATOM 575 CA HIS A 39 -1.948 9.362 5.773 1.00 0.00 C ATOM 576 C HIS A 39 -2.313 7.961 6.254 1.00 0.00 C ATOM 577 O HIS A 39 -1.459 7.078 6.324 1.00 0.00 O ATOM 578 CB HIS A 39 -1.654 10.265 6.971 1.00 0.00 C ATOM 579 CG HIS A 39 -0.274 10.090 7.528 1.00 0.00 C ATOM 580 ND1 HIS A 39 -0.023 9.471 8.735 1.00 0.00 N ATOM 581 CD2 HIS A 39 0.932 10.456 7.036 1.00 0.00 C ATOM 582 CE1 HIS A 39 1.278 9.465 8.961 1.00 0.00 C ATOM 583 NE2 HIS A 39 1.881 10.056 7.945 1.00 0.00 N ATOM 0 H HIS A 39 -3.409 10.799 5.327 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.055 9.292 5.152 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.788 11.305 6.673 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.382 10.062 7.756 1.00 0.00 H new ATOM 0 HD2 HIS A 39 1.115 10.967 6.102 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.766 9.048 9.829 1.00 0.00 H new ATOM 0 HE2 HIS A 39 2.887 10.193 7.851 1.00 0.00 H new ATOM 591 N GLU A 40 -3.586 7.767 6.585 1.00 0.00 N ATOM 592 CA GLU A 40 -4.062 6.473 7.060 1.00 0.00 C ATOM 593 C GLU A 40 -3.827 5.388 6.014 1.00 0.00 C ATOM 594 O GLU A 40 -3.041 4.464 6.227 1.00 0.00 O ATOM 595 CB GLU A 40 -5.550 6.549 7.407 1.00 0.00 C ATOM 596 CG GLU A 40 -5.838 7.300 8.696 1.00 0.00 C ATOM 597 CD GLU A 40 -5.669 6.432 9.928 1.00 0.00 C ATOM 598 OE1 GLU A 40 -5.278 5.256 9.776 1.00 0.00 O ATOM 599 OE2 GLU A 40 -5.928 6.929 11.044 1.00 0.00 O ATOM 0 H GLU A 40 -4.305 8.488 6.533 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.499 6.215 7.957 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.081 7.034 6.588 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.947 5.537 7.490 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.172 8.160 8.768 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.856 7.688 8.666 1.00 0.00 H new ATOM 606 N LEU A 41 -4.513 5.507 4.883 1.00 0.00 N ATOM 607 CA LEU A 41 -4.381 4.537 3.802 1.00 0.00 C ATOM 608 C LEU A 41 -2.927 4.106 3.632 1.00 0.00 C ATOM 609 O LEU A 41 -2.615 2.915 3.656 1.00 0.00 O ATOM 610 CB LEU A 41 -4.906 5.128 2.492 1.00 0.00 C ATOM 611 CG LEU A 41 -4.996 4.163 1.309 1.00 0.00 C ATOM 612 CD1 LEU A 41 -5.422 2.780 1.779 1.00 0.00 C ATOM 613 CD2 LEU A 41 -5.964 4.693 0.261 1.00 0.00 C ATOM 0 H LEU A 41 -5.167 6.266 4.691 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.974 3.659 4.060 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.898 5.541 2.675 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.262 5.960 2.208 1.00 0.00 H new ATOM 0 HG LEU A 41 -4.008 4.082 0.855 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.481 2.107 0.924 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.692 2.397 2.492 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.399 2.843 2.258 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -6.015 3.994 -0.573 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.954 4.804 0.703 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.617 5.662 -0.098 1.00 0.00 H new ATOM 625 N VAL A 42 -2.042 5.083 3.462 1.00 0.00 N ATOM 626 CA VAL A 42 -0.621 4.805 3.292 1.00 0.00 C ATOM 627 C VAL A 42 -0.057 4.065 4.499 1.00 0.00 C ATOM 628 O VAL A 42 0.772 3.165 4.359 1.00 0.00 O ATOM 629 CB VAL A 42 0.182 6.102 3.077 1.00 0.00 C ATOM 630 CG1 VAL A 42 1.643 5.785 2.796 1.00 0.00 C ATOM 631 CG2 VAL A 42 -0.421 6.922 1.947 1.00 0.00 C ATOM 0 H VAL A 42 -2.284 6.074 3.438 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.525 4.176 2.407 1.00 0.00 H new ATOM 0 HB VAL A 42 0.133 6.694 3.991 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.195 6.713 2.647 1.00 0.00 H new ATOM 0 HG12 VAL A 42 2.067 5.243 3.641 1.00 0.00 H new ATOM 0 HG13 VAL A 42 1.716 5.171 1.898 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.159 7.834 1.810 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -0.405 6.339 1.026 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.451 7.181 2.194 1.00 0.00 H new ATOM 641 N THR A 43 -0.512 4.449 5.688 1.00 0.00 N ATOM 642 CA THR A 43 -0.053 3.823 6.921 1.00 0.00 C ATOM 643 C THR A 43 -0.746 2.484 7.148 1.00 0.00 C ATOM 644 O THR A 43 -0.317 1.686 7.983 1.00 0.00 O ATOM 645 CB THR A 43 -0.304 4.731 8.140 1.00 0.00 C ATOM 646 OG1 THR A 43 0.780 5.653 8.295 1.00 0.00 O ATOM 647 CG2 THR A 43 -0.459 3.905 9.408 1.00 0.00 C ATOM 0 H THR A 43 -1.199 5.191 5.822 1.00 0.00 H new ATOM 0 HA THR A 43 1.019 3.661 6.813 1.00 0.00 H new ATOM 0 HB THR A 43 -1.229 5.283 7.970 1.00 0.00 H new ATOM 0 HG1 THR A 43 0.612 6.228 9.071 1.00 0.00 H new ATOM 0 HG21 THR A 43 -0.635 4.568 10.255 1.00 0.00 H new ATOM 0 HG22 THR A 43 -1.303 3.225 9.298 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.450 3.330 9.581 1.00 0.00 H new ATOM 655 N HIS A 44 -1.818 2.243 6.401 1.00 0.00 N ATOM 656 CA HIS A 44 -2.569 0.998 6.520 1.00 0.00 C ATOM 657 C HIS A 44 -1.870 -0.132 5.771 1.00 0.00 C ATOM 658 O HIS A 44 -1.403 -1.097 6.378 1.00 0.00 O ATOM 659 CB HIS A 44 -3.988 1.181 5.982 1.00 0.00 C ATOM 660 CG HIS A 44 -4.728 -0.108 5.794 1.00 0.00 C ATOM 661 ND1 HIS A 44 -5.654 -0.583 6.699 1.00 0.00 N ATOM 662 CD2 HIS A 44 -4.676 -1.021 4.796 1.00 0.00 C ATOM 663 CE1 HIS A 44 -6.138 -1.734 6.267 1.00 0.00 C ATOM 664 NE2 HIS A 44 -5.561 -2.022 5.114 1.00 0.00 N ATOM 0 H HIS A 44 -2.187 2.893 5.707 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.620 0.733 7.576 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -4.549 1.816 6.668 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -3.941 1.706 5.028 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.054 -0.972 3.914 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.879 -2.337 6.771 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -5.743 -2.853 4.551 1.00 0.00 H new ATOM 672 N VAL A 45 -1.803 -0.008 4.450 1.00 0.00 N ATOM 673 CA VAL A 45 -1.161 -1.019 3.618 1.00 0.00 C ATOM 674 C VAL A 45 0.291 -1.231 4.033 1.00 0.00 C ATOM 675 O VAL A 45 0.938 -2.188 3.605 1.00 0.00 O ATOM 676 CB VAL A 45 -1.205 -0.631 2.128 1.00 0.00 C ATOM 677 CG1 VAL A 45 -0.666 -1.761 1.265 1.00 0.00 C ATOM 678 CG2 VAL A 45 -2.623 -0.264 1.716 1.00 0.00 C ATOM 0 H VAL A 45 -2.186 0.783 3.932 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.717 -1.946 3.761 1.00 0.00 H new ATOM 0 HB VAL A 45 -0.569 0.242 1.979 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.705 -1.468 0.216 1.00 0.00 H new ATOM 0 HG12 VAL A 45 0.366 -1.972 1.545 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -1.272 -2.654 1.415 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.636 0.008 0.660 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -3.282 -1.117 1.880 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -2.968 0.581 2.312 1.00 0.00 H new ATOM 688 N THR A 46 0.798 -0.332 4.871 1.00 0.00 N ATOM 689 CA THR A 46 2.174 -0.420 5.345 1.00 0.00 C ATOM 690 C THR A 46 2.336 -1.549 6.356 1.00 0.00 C ATOM 691 O THR A 46 3.056 -2.516 6.111 1.00 0.00 O ATOM 692 CB THR A 46 2.632 0.901 5.989 1.00 0.00 C ATOM 693 OG1 THR A 46 2.858 1.888 4.976 1.00 0.00 O ATOM 694 CG2 THR A 46 3.904 0.697 6.799 1.00 0.00 C ATOM 0 H THR A 46 0.276 0.465 5.235 1.00 0.00 H new ATOM 0 HA THR A 46 2.796 -0.625 4.474 1.00 0.00 H new ATOM 0 HB THR A 46 1.845 1.244 6.660 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.153 2.567 5.018 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.208 1.644 7.244 1.00 0.00 H new ATOM 0 HG22 THR A 46 3.720 -0.032 7.588 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.697 0.332 6.146 1.00 0.00 H new ATOM 702 N MET A 47 1.661 -1.419 7.494 1.00 0.00 N ATOM 703 CA MET A 47 1.730 -2.431 8.542 1.00 0.00 C ATOM 704 C MET A 47 0.611 -3.455 8.384 1.00 0.00 C ATOM 705 O MET A 47 0.851 -4.661 8.426 1.00 0.00 O ATOM 706 CB MET A 47 1.643 -1.773 9.921 1.00 0.00 C ATOM 707 CG MET A 47 0.339 -2.056 10.648 1.00 0.00 C ATOM 708 SD MET A 47 0.296 -1.337 12.302 1.00 0.00 S ATOM 709 CE MET A 47 0.788 0.349 11.951 1.00 0.00 C ATOM 0 H MET A 47 1.061 -0.624 7.714 1.00 0.00 H new ATOM 0 HA MET A 47 2.686 -2.947 8.452 1.00 0.00 H new ATOM 0 HB2 MET A 47 2.474 -2.122 10.534 1.00 0.00 H new ATOM 0 HB3 MET A 47 1.760 -0.695 9.808 1.00 0.00 H new ATOM 0 HG2 MET A 47 -0.492 -1.662 10.063 1.00 0.00 H new ATOM 0 HG3 MET A 47 0.194 -3.134 10.721 1.00 0.00 H new ATOM 0 HE1 MET A 47 0.415 1.008 12.735 1.00 0.00 H new ATOM 0 HE2 MET A 47 1.876 0.410 11.913 1.00 0.00 H new ATOM 0 HE3 MET A 47 0.373 0.657 10.991 1.00 0.00 H new ATOM 719 N GLU A 48 -0.612 -2.966 8.201 1.00 0.00 N ATOM 720 CA GLU A 48 -1.767 -3.841 8.038 1.00 0.00 C ATOM 721 C GLU A 48 -1.506 -4.891 6.962 1.00 0.00 C ATOM 722 O GLU A 48 -1.894 -6.051 7.104 1.00 0.00 O ATOM 723 CB GLU A 48 -3.008 -3.021 7.675 1.00 0.00 C ATOM 724 CG GLU A 48 -3.205 -1.796 8.552 1.00 0.00 C ATOM 725 CD GLU A 48 -3.189 -2.128 10.031 1.00 0.00 C ATOM 726 OE1 GLU A 48 -3.802 -3.145 10.418 1.00 0.00 O ATOM 727 OE2 GLU A 48 -2.563 -1.371 10.802 1.00 0.00 O ATOM 0 H GLU A 48 -0.828 -1.970 8.162 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.941 -4.351 8.985 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.933 -2.705 6.635 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.889 -3.658 7.751 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -2.420 -1.071 8.338 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.154 -1.322 8.300 1.00 0.00 H new ATOM 734 N HIS A 49 -0.846 -4.476 5.885 1.00 0.00 N ATOM 735 CA HIS A 49 -0.533 -5.381 4.785 1.00 0.00 C ATOM 736 C HIS A 49 0.964 -5.670 4.729 1.00 0.00 C ATOM 737 O HIS A 49 1.428 -6.695 5.229 1.00 0.00 O ATOM 738 CB HIS A 49 -0.998 -4.783 3.457 1.00 0.00 C ATOM 739 CG HIS A 49 -2.488 -4.738 3.310 1.00 0.00 C ATOM 740 ND1 HIS A 49 -3.329 -5.666 3.885 1.00 0.00 N ATOM 741 CD2 HIS A 49 -3.286 -3.867 2.648 1.00 0.00 C ATOM 742 CE1 HIS A 49 -4.581 -5.370 3.583 1.00 0.00 C ATOM 743 NE2 HIS A 49 -4.582 -4.282 2.834 1.00 0.00 N ATOM 0 H HIS A 49 -0.518 -3.520 5.751 1.00 0.00 H new ATOM 0 HA HIS A 49 -1.061 -6.319 4.957 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -0.601 -3.772 3.364 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -0.578 -5.367 2.638 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -3.031 -6.458 4.455 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -2.964 -3.007 2.080 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.454 -5.923 3.895 1.00 0.00 H new ATOM 751 N VAL A 50 1.716 -4.760 4.118 1.00 0.00 N ATOM 752 CA VAL A 50 3.160 -4.917 3.997 1.00 0.00 C ATOM 753 C VAL A 50 3.772 -5.399 5.307 1.00 0.00 C ATOM 754 O VAL A 50 4.741 -6.157 5.311 1.00 0.00 O ATOM 755 CB VAL A 50 3.836 -3.597 3.583 1.00 0.00 C ATOM 756 CG1 VAL A 50 5.166 -3.429 4.301 1.00 0.00 C ATOM 757 CG2 VAL A 50 4.026 -3.546 2.074 1.00 0.00 C ATOM 0 H VAL A 50 1.348 -3.906 3.699 1.00 0.00 H new ATOM 0 HA VAL A 50 3.333 -5.664 3.222 1.00 0.00 H new ATOM 0 HB VAL A 50 3.187 -2.771 3.873 1.00 0.00 H new ATOM 0 HG11 VAL A 50 5.628 -2.490 3.995 1.00 0.00 H new ATOM 0 HG12 VAL A 50 4.999 -3.417 5.378 1.00 0.00 H new ATOM 0 HG13 VAL A 50 5.825 -4.259 4.045 1.00 0.00 H new ATOM 0 HG21 VAL A 50 4.505 -2.606 1.799 1.00 0.00 H new ATOM 0 HG22 VAL A 50 4.654 -4.379 1.758 1.00 0.00 H new ATOM 0 HG23 VAL A 50 3.056 -3.616 1.583 1.00 0.00 H new ATOM 767 N GLY A 51 3.198 -4.955 6.421 1.00 0.00 N ATOM 768 CA GLY A 51 3.700 -5.351 7.724 1.00 0.00 C ATOM 769 C GLY A 51 5.134 -4.915 7.950 1.00 0.00 C ATOM 770 O GLY A 51 5.814 -4.487 7.019 1.00 0.00 O ATOM 0 H GLY A 51 2.394 -4.328 6.444 1.00 0.00 H new ATOM 0 HA2 GLY A 51 3.066 -4.921 8.500 1.00 0.00 H new ATOM 0 HA3 GLY A 51 3.633 -6.435 7.822 1.00 0.00 H new ATOM 774 N GLY A 52 5.594 -5.021 9.193 1.00 0.00 N ATOM 775 CA GLY A 52 6.953 -4.628 9.517 1.00 0.00 C ATOM 776 C GLY A 52 7.987 -5.447 8.770 1.00 0.00 C ATOM 777 O GLY A 52 7.660 -6.259 7.904 1.00 0.00 O ATOM 0 H GLY A 52 5.050 -5.372 9.981 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.089 -3.573 9.280 1.00 0.00 H new ATOM 0 HA3 GLY A 52 7.114 -4.737 10.590 1.00 0.00 H new ATOM 781 N PRO A 53 9.269 -5.235 9.103 1.00 0.00 N ATOM 782 CA PRO A 53 10.380 -5.950 8.469 1.00 0.00 C ATOM 783 C PRO A 53 10.420 -7.424 8.859 1.00 0.00 C ATOM 784 O PRO A 53 11.256 -8.182 8.369 1.00 0.00 O ATOM 785 CB PRO A 53 11.618 -5.223 8.999 1.00 0.00 C ATOM 786 CG PRO A 53 11.184 -4.632 10.296 1.00 0.00 C ATOM 787 CD PRO A 53 9.732 -4.282 10.126 1.00 0.00 C ATOM 0 HA PRO A 53 10.299 -5.946 7.382 1.00 0.00 H new ATOM 0 HB2 PRO A 53 12.452 -5.911 9.137 1.00 0.00 H new ATOM 0 HB3 PRO A 53 11.952 -4.452 8.305 1.00 0.00 H new ATOM 0 HG2 PRO A 53 11.322 -5.340 11.113 1.00 0.00 H new ATOM 0 HG3 PRO A 53 11.773 -3.747 10.538 1.00 0.00 H new ATOM 0 HD2 PRO A 53 9.180 -4.394 11.059 1.00 0.00 H new ATOM 0 HD3 PRO A 53 9.603 -3.250 9.801 1.00 0.00 H new ATOM 795 N GLU A 54 9.510 -7.822 9.742 1.00 0.00 N ATOM 796 CA GLU A 54 9.443 -9.206 10.198 1.00 0.00 C ATOM 797 C GLU A 54 8.348 -9.969 9.458 1.00 0.00 C ATOM 798 O GLU A 54 7.831 -10.969 9.956 1.00 0.00 O ATOM 799 CB GLU A 54 9.187 -9.258 11.705 1.00 0.00 C ATOM 800 CG GLU A 54 10.333 -8.706 12.537 1.00 0.00 C ATOM 801 CD GLU A 54 9.994 -8.617 14.012 1.00 0.00 C ATOM 802 OE1 GLU A 54 9.073 -7.851 14.364 1.00 0.00 O ATOM 803 OE2 GLU A 54 10.650 -9.314 14.814 1.00 0.00 O ATOM 0 H GLU A 54 8.809 -7.207 10.156 1.00 0.00 H new ATOM 0 HA GLU A 54 10.401 -9.680 9.984 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.281 -8.695 11.931 1.00 0.00 H new ATOM 0 HB3 GLU A 54 9.001 -10.291 11.998 1.00 0.00 H new ATOM 0 HG2 GLU A 54 11.210 -9.341 12.407 1.00 0.00 H new ATOM 0 HG3 GLU A 54 10.600 -7.715 12.169 1.00 0.00 H new ATOM 810 N GLN A 55 8.000 -9.489 8.269 1.00 0.00 N ATOM 811 CA GLN A 55 6.966 -10.125 7.462 1.00 0.00 C ATOM 812 C GLN A 55 7.574 -11.136 6.495 1.00 0.00 C ATOM 813 O GLN A 55 8.773 -11.100 6.218 1.00 0.00 O ATOM 814 CB GLN A 55 6.174 -9.071 6.685 1.00 0.00 C ATOM 815 CG GLN A 55 4.679 -9.111 6.957 1.00 0.00 C ATOM 816 CD GLN A 55 4.066 -10.462 6.649 1.00 0.00 C ATOM 817 OE1 GLN A 55 3.271 -10.989 7.428 1.00 0.00 O ATOM 818 NE2 GLN A 55 4.431 -11.032 5.507 1.00 0.00 N ATOM 0 H GLN A 55 8.419 -8.662 7.843 1.00 0.00 H new ATOM 0 HA GLN A 55 6.291 -10.654 8.135 1.00 0.00 H new ATOM 0 HB2 GLN A 55 6.555 -8.082 6.939 1.00 0.00 H new ATOM 0 HB3 GLN A 55 6.345 -9.214 5.618 1.00 0.00 H new ATOM 0 HG2 GLN A 55 4.497 -8.864 8.003 1.00 0.00 H new ATOM 0 HG3 GLN A 55 4.184 -8.347 6.358 1.00 0.00 H new ATOM 0 HE21 GLN A 55 5.093 -10.561 4.890 1.00 0.00 H new ATOM 0 HE22 GLN A 55 4.050 -11.941 5.246 1.00 0.00 H new ATOM 827 N ASN A 56 6.740 -12.035 5.984 1.00 0.00 N ATOM 828 CA ASN A 56 7.197 -13.057 5.048 1.00 0.00 C ATOM 829 C ASN A 56 6.607 -12.826 3.660 1.00 0.00 C ATOM 830 O ASN A 56 5.400 -12.954 3.459 1.00 0.00 O ATOM 831 CB ASN A 56 6.813 -14.449 5.553 1.00 0.00 C ATOM 832 CG ASN A 56 8.023 -15.281 5.930 1.00 0.00 C ATOM 833 OD1 ASN A 56 8.098 -15.824 7.033 1.00 0.00 O ATOM 834 ND2 ASN A 56 8.978 -15.385 5.014 1.00 0.00 N ATOM 0 H ASN A 56 5.744 -12.077 6.202 1.00 0.00 H new ATOM 0 HA ASN A 56 8.283 -12.991 4.977 1.00 0.00 H new ATOM 0 HB2 ASN A 56 6.159 -14.351 6.419 1.00 0.00 H new ATOM 0 HB3 ASN A 56 6.244 -14.968 4.782 1.00 0.00 H new ATOM 0 HD21 ASN A 56 9.816 -15.932 5.211 1.00 0.00 H new ATOM 0 HD22 ASN A 56 8.874 -14.918 4.113 1.00 0.00 H new ATOM 841 N ASN A 57 7.467 -12.485 2.706 1.00 0.00 N ATOM 842 CA ASN A 57 7.031 -12.236 1.337 1.00 0.00 C ATOM 843 C ASN A 57 6.485 -10.820 1.189 1.00 0.00 C ATOM 844 O ASN A 57 5.720 -10.346 2.030 1.00 0.00 O ATOM 845 CB ASN A 57 5.963 -13.252 0.927 1.00 0.00 C ATOM 846 CG ASN A 57 5.995 -13.558 -0.558 1.00 0.00 C ATOM 847 OD1 ASN A 57 5.592 -12.735 -1.381 1.00 0.00 O ATOM 848 ND2 ASN A 57 6.475 -14.745 -0.907 1.00 0.00 N ATOM 0 H ASN A 57 8.470 -12.375 2.856 1.00 0.00 H new ATOM 0 HA ASN A 57 7.895 -12.343 0.682 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.109 -14.175 1.488 1.00 0.00 H new ATOM 0 HB3 ASN A 57 4.979 -12.868 1.195 1.00 0.00 H new ATOM 0 HD21 ASN A 57 6.521 -15.007 -1.892 1.00 0.00 H new ATOM 0 HD22 ASN A 57 6.798 -15.395 -0.191 1.00 0.00 H new ATOM 855 N HIS A 58 6.882 -10.148 0.113 1.00 0.00 N ATOM 856 CA HIS A 58 6.431 -8.785 -0.147 1.00 0.00 C ATOM 857 C HIS A 58 5.839 -8.666 -1.548 1.00 0.00 C ATOM 858 O HIS A 58 6.568 -8.574 -2.536 1.00 0.00 O ATOM 859 CB HIS A 58 7.591 -7.802 0.014 1.00 0.00 C ATOM 860 CG HIS A 58 8.026 -7.616 1.435 1.00 0.00 C ATOM 861 ND1 HIS A 58 9.319 -7.835 1.862 1.00 0.00 N ATOM 862 CD2 HIS A 58 7.331 -7.228 2.530 1.00 0.00 C ATOM 863 CE1 HIS A 58 9.400 -7.591 3.157 1.00 0.00 C ATOM 864 NE2 HIS A 58 8.207 -7.220 3.587 1.00 0.00 N ATOM 0 H HIS A 58 7.515 -10.525 -0.593 1.00 0.00 H new ATOM 0 HA HIS A 58 5.655 -8.541 0.578 1.00 0.00 H new ATOM 0 HB2 HIS A 58 8.439 -8.154 -0.574 1.00 0.00 H new ATOM 0 HB3 HIS A 58 7.297 -6.836 -0.397 1.00 0.00 H new ATOM 0 HD2 HIS A 58 6.282 -6.972 2.565 1.00 0.00 H new ATOM 0 HE1 HIS A 58 10.290 -7.680 3.762 1.00 0.00 H new ATOM 0 HE2 HIS A 58 7.975 -6.969 4.548 1.00 0.00 H new ATOM 872 N VAL A 59 4.512 -8.670 -1.627 1.00 0.00 N ATOM 873 CA VAL A 59 3.822 -8.563 -2.907 1.00 0.00 C ATOM 874 C VAL A 59 2.802 -7.429 -2.888 1.00 0.00 C ATOM 875 O VAL A 59 2.165 -7.170 -1.867 1.00 0.00 O ATOM 876 CB VAL A 59 3.106 -9.877 -3.270 1.00 0.00 C ATOM 877 CG1 VAL A 59 1.824 -9.592 -4.039 1.00 0.00 C ATOM 878 CG2 VAL A 59 4.028 -10.782 -4.073 1.00 0.00 C ATOM 0 H VAL A 59 3.893 -8.746 -0.820 1.00 0.00 H new ATOM 0 HA VAL A 59 4.582 -8.352 -3.660 1.00 0.00 H new ATOM 0 HB VAL A 59 2.841 -10.393 -2.347 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.332 -10.532 -4.287 1.00 0.00 H new ATOM 0 HG12 VAL A 59 1.159 -8.985 -3.425 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.062 -9.054 -4.957 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.506 -11.706 -4.321 1.00 0.00 H new ATOM 0 HG22 VAL A 59 4.325 -10.276 -4.991 1.00 0.00 H new ATOM 0 HG23 VAL A 59 4.915 -11.014 -3.483 1.00 0.00 H new ATOM 888 N CYS A 60 2.652 -6.757 -4.024 1.00 0.00 N ATOM 889 CA CYS A 60 1.710 -5.650 -4.139 1.00 0.00 C ATOM 890 C CYS A 60 0.344 -6.145 -4.606 1.00 0.00 C ATOM 891 O CYS A 60 0.101 -6.290 -5.804 1.00 0.00 O ATOM 892 CB CYS A 60 2.244 -4.598 -5.114 1.00 0.00 C ATOM 893 SG CYS A 60 1.128 -3.179 -5.359 1.00 0.00 S ATOM 0 H CYS A 60 3.171 -6.960 -4.879 1.00 0.00 H new ATOM 0 HA CYS A 60 1.596 -5.198 -3.154 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.204 -4.233 -4.749 1.00 0.00 H new ATOM 0 HB3 CYS A 60 2.429 -5.072 -6.078 1.00 0.00 H new ATOM 0 HG CYS A 60 1.732 -2.085 -5.002 1.00 0.00 H new ATOM 898 N TYR A 61 -0.543 -6.403 -3.651 1.00 0.00 N ATOM 899 CA TYR A 61 -1.884 -6.884 -3.964 1.00 0.00 C ATOM 900 C TYR A 61 -2.844 -5.718 -4.177 1.00 0.00 C ATOM 901 O TYR A 61 -3.187 -5.001 -3.237 1.00 0.00 O ATOM 902 CB TYR A 61 -2.399 -7.785 -2.841 1.00 0.00 C ATOM 903 CG TYR A 61 -1.853 -9.194 -2.896 1.00 0.00 C ATOM 904 CD1 TYR A 61 -2.297 -10.095 -3.856 1.00 0.00 C ATOM 905 CD2 TYR A 61 -0.892 -9.624 -1.989 1.00 0.00 C ATOM 906 CE1 TYR A 61 -1.802 -11.384 -3.909 1.00 0.00 C ATOM 907 CE2 TYR A 61 -0.390 -10.910 -2.036 1.00 0.00 C ATOM 908 CZ TYR A 61 -0.848 -11.786 -2.997 1.00 0.00 C ATOM 909 OH TYR A 61 -0.351 -13.068 -3.048 1.00 0.00 O ATOM 0 H TYR A 61 -0.358 -6.287 -2.655 1.00 0.00 H new ATOM 0 HA TYR A 61 -1.831 -7.460 -4.888 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -2.137 -7.340 -1.881 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -3.487 -7.824 -2.888 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -3.042 -9.783 -4.573 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -0.531 -8.941 -1.234 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -2.160 -12.073 -4.660 1.00 0.00 H new ATOM 0 HE2 TYR A 61 0.357 -11.228 -1.324 1.00 0.00 H new ATOM 0 HH TYR A 61 -0.431 -13.414 -3.961 1.00 0.00 H new ATOM 919 N TRP A 62 -3.276 -5.536 -5.420 1.00 0.00 N ATOM 920 CA TRP A 62 -4.198 -4.458 -5.759 1.00 0.00 C ATOM 921 C TRP A 62 -5.177 -4.899 -6.841 1.00 0.00 C ATOM 922 O TRP A 62 -4.910 -5.844 -7.584 1.00 0.00 O ATOM 923 CB TRP A 62 -3.424 -3.225 -6.226 1.00 0.00 C ATOM 924 CG TRP A 62 -4.134 -1.935 -5.945 1.00 0.00 C ATOM 925 CD1 TRP A 62 -4.628 -1.054 -6.864 1.00 0.00 C ATOM 926 CD2 TRP A 62 -4.428 -1.382 -4.657 1.00 0.00 C ATOM 927 NE1 TRP A 62 -5.211 0.013 -6.225 1.00 0.00 N ATOM 928 CE2 TRP A 62 -5.103 -0.164 -4.871 1.00 0.00 C ATOM 929 CE3 TRP A 62 -4.189 -1.798 -3.345 1.00 0.00 C ATOM 930 CZ2 TRP A 62 -5.538 0.640 -3.821 1.00 0.00 C ATOM 931 CZ3 TRP A 62 -4.621 -0.999 -2.304 1.00 0.00 C ATOM 932 CH2 TRP A 62 -5.290 0.209 -2.546 1.00 0.00 C ATOM 0 H TRP A 62 -3.003 -6.121 -6.210 1.00 0.00 H new ATOM 0 HA TRP A 62 -4.765 -4.204 -4.864 1.00 0.00 H new ATOM 0 HB2 TRP A 62 -2.450 -3.209 -5.736 1.00 0.00 H new ATOM 0 HB3 TRP A 62 -3.241 -3.304 -7.298 1.00 0.00 H new ATOM 0 HD1 TRP A 62 -4.569 -1.178 -7.935 1.00 0.00 H new ATOM 0 HE1 TRP A 62 -5.653 0.809 -6.685 1.00 0.00 H new ATOM 0 HE3 TRP A 62 -3.676 -2.728 -3.148 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -6.053 1.571 -4.006 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 -4.440 -1.311 -1.286 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -5.616 0.811 -1.710 1.00 0.00 H new ATOM 943 N GLU A 63 -6.310 -4.209 -6.925 1.00 0.00 N ATOM 944 CA GLU A 63 -7.329 -4.532 -7.918 1.00 0.00 C ATOM 945 C GLU A 63 -6.909 -4.051 -9.304 1.00 0.00 C ATOM 946 O GLU A 63 -7.329 -4.607 -10.318 1.00 0.00 O ATOM 947 CB GLU A 63 -8.668 -3.902 -7.531 1.00 0.00 C ATOM 948 CG GLU A 63 -9.563 -3.597 -8.720 1.00 0.00 C ATOM 949 CD GLU A 63 -11.037 -3.641 -8.366 1.00 0.00 C ATOM 950 OE1 GLU A 63 -11.405 -3.117 -7.294 1.00 0.00 O ATOM 951 OE2 GLU A 63 -11.823 -4.199 -9.161 1.00 0.00 O ATOM 0 H GLU A 63 -6.546 -3.424 -6.318 1.00 0.00 H new ATOM 0 HA GLU A 63 -7.441 -5.616 -7.947 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -9.194 -4.575 -6.854 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -8.481 -2.979 -6.982 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -9.316 -2.610 -9.112 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -9.362 -4.315 -9.515 1.00 0.00 H new ATOM 958 N GLU A 64 -6.078 -3.014 -9.337 1.00 0.00 N ATOM 959 CA GLU A 64 -5.603 -2.457 -10.599 1.00 0.00 C ATOM 960 C GLU A 64 -4.112 -2.141 -10.527 1.00 0.00 C ATOM 961 O GLU A 64 -3.706 -0.984 -10.635 1.00 0.00 O ATOM 962 CB GLU A 64 -6.388 -1.192 -10.951 1.00 0.00 C ATOM 963 CG GLU A 64 -6.938 -0.460 -9.739 1.00 0.00 C ATOM 964 CD GLU A 64 -7.267 0.991 -10.033 1.00 0.00 C ATOM 965 OE1 GLU A 64 -6.406 1.688 -10.610 1.00 0.00 O ATOM 966 OE2 GLU A 64 -8.383 1.429 -9.686 1.00 0.00 O ATOM 0 H GLU A 64 -5.720 -2.543 -8.506 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.761 -3.202 -11.378 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -5.740 -0.516 -11.510 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -7.214 -1.459 -11.610 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -7.836 -0.969 -9.389 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -6.209 -0.507 -8.930 1.00 0.00 H new ATOM 973 N CYS A 65 -3.302 -3.178 -10.342 1.00 0.00 N ATOM 974 CA CYS A 65 -1.856 -3.012 -10.254 1.00 0.00 C ATOM 975 C CYS A 65 -1.168 -3.574 -11.494 1.00 0.00 C ATOM 976 O CYS A 65 -1.580 -4.588 -12.059 1.00 0.00 O ATOM 977 CB CYS A 65 -1.318 -3.705 -9.001 1.00 0.00 C ATOM 978 SG CYS A 65 0.445 -4.153 -9.098 1.00 0.00 S ATOM 0 H CYS A 65 -3.622 -4.142 -10.250 1.00 0.00 H new ATOM 0 HA CYS A 65 -1.641 -1.945 -10.192 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -1.469 -3.049 -8.143 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -1.902 -4.607 -8.819 1.00 0.00 H new ATOM 0 HG CYS A 65 1.007 -3.956 -7.942 1.00 0.00 H new ATOM 983 N PRO A 66 -0.092 -2.901 -11.930 1.00 0.00 N ATOM 984 CA PRO A 66 0.677 -3.315 -13.107 1.00 0.00 C ATOM 985 C PRO A 66 1.458 -4.602 -12.866 1.00 0.00 C ATOM 986 O PRO A 66 1.499 -5.485 -13.724 1.00 0.00 O ATOM 987 CB PRO A 66 1.635 -2.143 -13.335 1.00 0.00 C ATOM 988 CG PRO A 66 1.781 -1.507 -11.996 1.00 0.00 C ATOM 989 CD PRO A 66 0.456 -1.685 -11.307 1.00 0.00 C ATOM 0 HA PRO A 66 0.033 -3.529 -13.960 1.00 0.00 H new ATOM 0 HB2 PRO A 66 2.596 -2.486 -13.717 1.00 0.00 H new ATOM 0 HB3 PRO A 66 1.234 -1.440 -14.065 1.00 0.00 H new ATOM 0 HG2 PRO A 66 2.583 -1.976 -11.426 1.00 0.00 H new ATOM 0 HG3 PRO A 66 2.033 -0.451 -12.091 1.00 0.00 H new ATOM 0 HD2 PRO A 66 0.576 -1.804 -10.230 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -0.196 -0.825 -11.462 1.00 0.00 H new ATOM 997 N ARG A 67 2.077 -4.703 -11.694 1.00 0.00 N ATOM 998 CA ARG A 67 2.858 -5.883 -11.341 1.00 0.00 C ATOM 999 C ARG A 67 1.946 -7.072 -11.054 1.00 0.00 C ATOM 1000 O ARG A 67 2.399 -8.215 -11.003 1.00 0.00 O ATOM 1001 CB ARG A 67 3.736 -5.593 -10.123 1.00 0.00 C ATOM 1002 CG ARG A 67 4.056 -4.119 -9.939 1.00 0.00 C ATOM 1003 CD ARG A 67 5.494 -3.913 -9.489 1.00 0.00 C ATOM 1004 NE ARG A 67 6.014 -5.073 -8.770 1.00 0.00 N ATOM 1005 CZ ARG A 67 5.583 -5.449 -7.571 1.00 0.00 C ATOM 1006 NH1 ARG A 67 4.630 -4.760 -6.959 1.00 0.00 N ATOM 1007 NH2 ARG A 67 6.106 -6.517 -6.982 1.00 0.00 N ATOM 0 H ARG A 67 2.053 -3.982 -10.973 1.00 0.00 H new ATOM 0 HA ARG A 67 3.496 -6.133 -12.188 1.00 0.00 H new ATOM 0 HB2 ARG A 67 3.234 -5.961 -9.228 1.00 0.00 H new ATOM 0 HB3 ARG A 67 4.669 -6.149 -10.217 1.00 0.00 H new ATOM 0 HG2 ARG A 67 3.888 -3.589 -10.877 1.00 0.00 H new ATOM 0 HG3 ARG A 67 3.378 -3.687 -9.203 1.00 0.00 H new ATOM 0 HD2 ARG A 67 6.121 -3.714 -10.358 1.00 0.00 H new ATOM 0 HD3 ARG A 67 5.551 -3.034 -8.848 1.00 0.00 H new ATOM 0 HE ARG A 67 6.749 -5.625 -9.213 1.00 0.00 H new ATOM 0 HH11 ARG A 67 4.226 -3.939 -7.409 1.00 0.00 H new ATOM 0 HH12 ARG A 67 4.301 -5.051 -6.038 1.00 0.00 H new ATOM 0 HH21 ARG A 67 6.839 -7.050 -7.450 1.00 0.00 H new ATOM 0 HH22 ARG A 67 5.775 -6.805 -6.061 1.00 0.00 H new ATOM 1021 N GLU A 68 0.660 -6.793 -10.867 1.00 0.00 N ATOM 1022 CA GLU A 68 -0.315 -7.841 -10.583 1.00 0.00 C ATOM 1023 C GLU A 68 0.036 -8.575 -9.292 1.00 0.00 C ATOM 1024 O GLU A 68 -0.537 -9.618 -8.983 1.00 0.00 O ATOM 1025 CB GLU A 68 -0.382 -8.834 -11.745 1.00 0.00 C ATOM 1026 CG GLU A 68 -0.608 -8.176 -13.096 1.00 0.00 C ATOM 1027 CD GLU A 68 -1.291 -9.098 -14.087 1.00 0.00 C ATOM 1028 OE1 GLU A 68 -2.405 -9.574 -13.785 1.00 0.00 O ATOM 1029 OE2 GLU A 68 -0.710 -9.343 -15.165 1.00 0.00 O ATOM 0 H GLU A 68 0.269 -5.852 -10.907 1.00 0.00 H new ATOM 0 HA GLU A 68 -1.291 -7.371 -10.460 1.00 0.00 H new ATOM 0 HB2 GLU A 68 0.547 -9.404 -11.779 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -1.186 -9.546 -11.558 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -1.214 -7.280 -12.963 1.00 0.00 H new ATOM 0 HG3 GLU A 68 0.350 -7.855 -13.505 1.00 0.00 H new ATOM 1036 N GLY A 69 0.984 -8.020 -8.541 1.00 0.00 N ATOM 1037 CA GLY A 69 1.396 -8.635 -7.293 1.00 0.00 C ATOM 1038 C GLY A 69 2.596 -9.545 -7.463 1.00 0.00 C ATOM 1039 O GLY A 69 2.931 -10.318 -6.566 1.00 0.00 O ATOM 0 H GLY A 69 1.473 -7.156 -8.775 1.00 0.00 H new ATOM 0 HA2 GLY A 69 1.635 -7.856 -6.569 1.00 0.00 H new ATOM 0 HA3 GLY A 69 0.565 -9.208 -6.882 1.00 0.00 H new ATOM 1043 N LYS A 70 3.246 -9.454 -8.619 1.00 0.00 N ATOM 1044 CA LYS A 70 4.416 -10.276 -8.905 1.00 0.00 C ATOM 1045 C LYS A 70 5.239 -10.509 -7.642 1.00 0.00 C ATOM 1046 O LYS A 70 5.102 -11.539 -6.982 1.00 0.00 O ATOM 1047 CB LYS A 70 5.283 -9.609 -9.976 1.00 0.00 C ATOM 1048 CG LYS A 70 5.283 -10.346 -11.304 1.00 0.00 C ATOM 1049 CD LYS A 70 4.638 -9.516 -12.402 1.00 0.00 C ATOM 1050 CE LYS A 70 5.128 -9.937 -13.779 1.00 0.00 C ATOM 1051 NZ LYS A 70 4.181 -9.530 -14.853 1.00 0.00 N ATOM 0 H LYS A 70 2.982 -8.819 -9.373 1.00 0.00 H new ATOM 0 HA LYS A 70 4.070 -11.241 -9.275 1.00 0.00 H new ATOM 0 HB2 LYS A 70 4.929 -8.590 -10.135 1.00 0.00 H new ATOM 0 HB3 LYS A 70 6.307 -9.537 -9.610 1.00 0.00 H new ATOM 0 HG2 LYS A 70 6.307 -10.591 -11.585 1.00 0.00 H new ATOM 0 HG3 LYS A 70 4.748 -11.290 -11.198 1.00 0.00 H new ATOM 0 HD2 LYS A 70 3.554 -9.623 -12.352 1.00 0.00 H new ATOM 0 HD3 LYS A 70 4.862 -8.461 -12.242 1.00 0.00 H new ATOM 0 HE2 LYS A 70 6.105 -9.492 -13.968 1.00 0.00 H new ATOM 0 HE3 LYS A 70 5.260 -11.019 -13.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 4.551 -9.835 -15.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 3.256 -9.975 -14.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 4.074 -8.496 -14.848 1.00 0.00 H new ATOM 1065 N SER A 71 6.093 -9.546 -7.312 1.00 0.00 N ATOM 1066 CA SER A 71 6.940 -9.648 -6.129 1.00 0.00 C ATOM 1067 C SER A 71 8.116 -8.680 -6.218 1.00 0.00 C ATOM 1068 O SER A 71 8.460 -8.199 -7.298 1.00 0.00 O ATOM 1069 CB SER A 71 7.454 -11.080 -5.966 1.00 0.00 C ATOM 1070 OG SER A 71 8.834 -11.092 -5.641 1.00 0.00 O ATOM 0 H SER A 71 6.217 -8.686 -7.847 1.00 0.00 H new ATOM 0 HA SER A 71 6.340 -9.384 -5.258 1.00 0.00 H new ATOM 0 HB2 SER A 71 6.888 -11.586 -5.184 1.00 0.00 H new ATOM 0 HB3 SER A 71 7.289 -11.636 -6.889 1.00 0.00 H new ATOM 0 HG SER A 71 9.138 -12.018 -5.541 1.00 0.00 H new ATOM 1076 N PHE A 72 8.730 -8.399 -5.073 1.00 0.00 N ATOM 1077 CA PHE A 72 9.868 -7.488 -5.020 1.00 0.00 C ATOM 1078 C PHE A 72 11.094 -8.182 -4.434 1.00 0.00 C ATOM 1079 O PHE A 72 11.037 -9.351 -4.053 1.00 0.00 O ATOM 1080 CB PHE A 72 9.520 -6.253 -4.186 1.00 0.00 C ATOM 1081 CG PHE A 72 8.675 -5.252 -4.921 1.00 0.00 C ATOM 1082 CD1 PHE A 72 9.210 -4.501 -5.956 1.00 0.00 C ATOM 1083 CD2 PHE A 72 7.346 -5.061 -4.578 1.00 0.00 C ATOM 1084 CE1 PHE A 72 8.434 -3.579 -6.634 1.00 0.00 C ATOM 1085 CE2 PHE A 72 6.566 -4.141 -5.252 1.00 0.00 C ATOM 1086 CZ PHE A 72 7.111 -3.400 -6.282 1.00 0.00 C ATOM 0 H PHE A 72 8.459 -8.789 -4.170 1.00 0.00 H new ATOM 0 HA PHE A 72 10.101 -7.177 -6.039 1.00 0.00 H new ATOM 0 HB2 PHE A 72 8.994 -6.569 -3.285 1.00 0.00 H new ATOM 0 HB3 PHE A 72 10.443 -5.771 -3.863 1.00 0.00 H new ATOM 0 HD1 PHE A 72 10.244 -4.637 -6.236 1.00 0.00 H new ATOM 0 HD2 PHE A 72 6.915 -5.638 -3.774 1.00 0.00 H new ATOM 0 HE1 PHE A 72 8.862 -2.999 -7.438 1.00 0.00 H new ATOM 0 HE2 PHE A 72 5.532 -4.002 -4.974 1.00 0.00 H new ATOM 0 HZ PHE A 72 6.503 -2.681 -6.812 1.00 0.00 H new ATOM 1096 N LYS A 73 12.202 -7.453 -4.365 1.00 0.00 N ATOM 1097 CA LYS A 73 13.443 -7.996 -3.826 1.00 0.00 C ATOM 1098 C LYS A 73 13.827 -7.291 -2.529 1.00 0.00 C ATOM 1099 O LYS A 73 14.842 -7.615 -1.912 1.00 0.00 O ATOM 1100 CB LYS A 73 14.573 -7.855 -4.848 1.00 0.00 C ATOM 1101 CG LYS A 73 15.122 -9.185 -5.335 1.00 0.00 C ATOM 1102 CD LYS A 73 14.346 -9.703 -6.535 1.00 0.00 C ATOM 1103 CE LYS A 73 14.655 -11.167 -6.809 1.00 0.00 C ATOM 1104 NZ LYS A 73 13.476 -11.888 -7.363 1.00 0.00 N ATOM 0 H LYS A 73 12.266 -6.484 -4.676 1.00 0.00 H new ATOM 0 HA LYS A 73 13.284 -9.053 -3.612 1.00 0.00 H new ATOM 0 HB2 LYS A 73 14.209 -7.287 -5.704 1.00 0.00 H new ATOM 0 HB3 LYS A 73 15.384 -7.278 -4.404 1.00 0.00 H new ATOM 0 HG2 LYS A 73 16.173 -9.070 -5.602 1.00 0.00 H new ATOM 0 HG3 LYS A 73 15.076 -9.916 -4.528 1.00 0.00 H new ATOM 0 HD2 LYS A 73 13.277 -9.583 -6.358 1.00 0.00 H new ATOM 0 HD3 LYS A 73 14.593 -9.107 -7.414 1.00 0.00 H new ATOM 0 HE2 LYS A 73 15.486 -11.238 -7.510 1.00 0.00 H new ATOM 0 HE3 LYS A 73 14.975 -11.650 -5.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 13.727 -12.882 -7.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 12.690 -11.843 -6.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 13.186 -11.443 -8.257 1.00 0.00 H new ATOM 1118 N ALA A 74 13.009 -6.327 -2.120 1.00 0.00 N ATOM 1119 CA ALA A 74 13.261 -5.579 -0.894 1.00 0.00 C ATOM 1120 C ALA A 74 11.967 -5.330 -0.127 1.00 0.00 C ATOM 1121 O ALA A 74 10.875 -5.393 -0.692 1.00 0.00 O ATOM 1122 CB ALA A 74 13.950 -4.260 -1.213 1.00 0.00 C ATOM 0 H ALA A 74 12.166 -6.045 -2.620 1.00 0.00 H new ATOM 0 HA ALA A 74 13.918 -6.176 -0.262 1.00 0.00 H new ATOM 0 HB1 ALA A 74 14.132 -3.712 -0.289 1.00 0.00 H new ATOM 0 HB2 ALA A 74 14.899 -4.457 -1.711 1.00 0.00 H new ATOM 0 HB3 ALA A 74 13.313 -3.666 -1.868 1.00 0.00 H new ATOM 1128 N LYS A 75 12.096 -5.048 1.165 1.00 0.00 N ATOM 1129 CA LYS A 75 10.938 -4.790 2.012 1.00 0.00 C ATOM 1130 C LYS A 75 10.335 -3.422 1.707 1.00 0.00 C ATOM 1131 O LYS A 75 9.148 -3.310 1.400 1.00 0.00 O ATOM 1132 CB LYS A 75 11.332 -4.867 3.489 1.00 0.00 C ATOM 1133 CG LYS A 75 10.571 -3.894 4.373 1.00 0.00 C ATOM 1134 CD LYS A 75 9.069 -4.073 4.236 1.00 0.00 C ATOM 1135 CE LYS A 75 8.412 -4.328 5.584 1.00 0.00 C ATOM 1136 NZ LYS A 75 8.606 -3.185 6.520 1.00 0.00 N ATOM 0 H LYS A 75 12.992 -4.992 1.649 1.00 0.00 H new ATOM 0 HA LYS A 75 10.189 -5.554 1.802 1.00 0.00 H new ATOM 0 HB2 LYS A 75 11.162 -5.882 3.849 1.00 0.00 H new ATOM 0 HB3 LYS A 75 12.400 -4.671 3.582 1.00 0.00 H new ATOM 0 HG2 LYS A 75 10.862 -4.042 5.413 1.00 0.00 H new ATOM 0 HG3 LYS A 75 10.842 -2.872 4.108 1.00 0.00 H new ATOM 0 HD2 LYS A 75 8.635 -3.182 3.782 1.00 0.00 H new ATOM 0 HD3 LYS A 75 8.861 -4.906 3.565 1.00 0.00 H new ATOM 0 HE2 LYS A 75 7.346 -4.504 5.441 1.00 0.00 H new ATOM 0 HE3 LYS A 75 8.828 -5.234 6.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 7.880 -3.219 7.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 9.550 -3.247 6.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 8.524 -2.290 5.997 1.00 0.00 H new ATOM 1150 N TYR A 76 11.161 -2.385 1.791 1.00 0.00 N ATOM 1151 CA TYR A 76 10.710 -1.024 1.525 1.00 0.00 C ATOM 1152 C TYR A 76 10.201 -0.889 0.093 1.00 0.00 C ATOM 1153 O TYR A 76 9.257 -0.147 -0.176 1.00 0.00 O ATOM 1154 CB TYR A 76 11.846 -0.030 1.771 1.00 0.00 C ATOM 1155 CG TYR A 76 13.060 -0.272 0.902 1.00 0.00 C ATOM 1156 CD1 TYR A 76 14.017 -1.214 1.258 1.00 0.00 C ATOM 1157 CD2 TYR A 76 13.249 0.442 -0.275 1.00 0.00 C ATOM 1158 CE1 TYR A 76 15.128 -1.437 0.467 1.00 0.00 C ATOM 1159 CE2 TYR A 76 14.356 0.224 -1.073 1.00 0.00 C ATOM 1160 CZ TYR A 76 15.293 -0.716 -0.697 1.00 0.00 C ATOM 1161 OH TYR A 76 16.397 -0.936 -1.487 1.00 0.00 O ATOM 0 H TYR A 76 12.147 -2.461 2.041 1.00 0.00 H new ATOM 0 HA TYR A 76 9.888 -0.801 2.206 1.00 0.00 H new ATOM 0 HB2 TYR A 76 11.478 0.981 1.594 1.00 0.00 H new ATOM 0 HB3 TYR A 76 12.143 -0.082 2.818 1.00 0.00 H new ATOM 0 HD1 TYR A 76 13.891 -1.782 2.168 1.00 0.00 H new ATOM 0 HD2 TYR A 76 12.518 1.180 -0.571 1.00 0.00 H new ATOM 0 HE1 TYR A 76 15.863 -2.172 0.759 1.00 0.00 H new ATOM 0 HE2 TYR A 76 14.487 0.786 -1.986 1.00 0.00 H new ATOM 0 HH TYR A 76 16.361 -0.348 -2.270 1.00 0.00 H new ATOM 1171 N LYS A 77 10.834 -1.614 -0.823 1.00 0.00 N ATOM 1172 CA LYS A 77 10.447 -1.579 -2.228 1.00 0.00 C ATOM 1173 C LYS A 77 8.931 -1.651 -2.377 1.00 0.00 C ATOM 1174 O LYS A 77 8.330 -0.858 -3.104 1.00 0.00 O ATOM 1175 CB LYS A 77 11.100 -2.737 -2.987 1.00 0.00 C ATOM 1176 CG LYS A 77 12.212 -2.299 -3.925 1.00 0.00 C ATOM 1177 CD LYS A 77 12.183 -3.081 -5.227 1.00 0.00 C ATOM 1178 CE LYS A 77 13.506 -2.974 -5.971 1.00 0.00 C ATOM 1179 NZ LYS A 77 14.665 -3.276 -5.087 1.00 0.00 N ATOM 0 H LYS A 77 11.618 -2.233 -0.617 1.00 0.00 H new ATOM 0 HA LYS A 77 10.791 -0.635 -2.650 1.00 0.00 H new ATOM 0 HB2 LYS A 77 11.502 -3.451 -2.268 1.00 0.00 H new ATOM 0 HB3 LYS A 77 10.336 -3.260 -3.562 1.00 0.00 H new ATOM 0 HG2 LYS A 77 12.113 -1.234 -4.137 1.00 0.00 H new ATOM 0 HG3 LYS A 77 13.177 -2.438 -3.437 1.00 0.00 H new ATOM 0 HD2 LYS A 77 11.965 -4.129 -5.019 1.00 0.00 H new ATOM 0 HD3 LYS A 77 11.378 -2.707 -5.859 1.00 0.00 H new ATOM 0 HE2 LYS A 77 13.504 -3.663 -6.816 1.00 0.00 H new ATOM 0 HE3 LYS A 77 13.613 -1.969 -6.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 15.475 -3.575 -5.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 14.921 -2.425 -4.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 14.410 -4.040 -4.429 1.00 0.00 H new ATOM 1193 N LEU A 78 8.317 -2.603 -1.684 1.00 0.00 N ATOM 1194 CA LEU A 78 6.870 -2.777 -1.737 1.00 0.00 C ATOM 1195 C LEU A 78 6.152 -1.467 -1.429 1.00 0.00 C ATOM 1196 O LEU A 78 5.497 -0.887 -2.296 1.00 0.00 O ATOM 1197 CB LEU A 78 6.429 -3.858 -0.748 1.00 0.00 C ATOM 1198 CG LEU A 78 4.992 -4.358 -0.897 1.00 0.00 C ATOM 1199 CD1 LEU A 78 4.553 -4.296 -2.352 1.00 0.00 C ATOM 1200 CD2 LEU A 78 4.862 -5.775 -0.359 1.00 0.00 C ATOM 0 H LEU A 78 8.799 -3.267 -1.078 1.00 0.00 H new ATOM 0 HA LEU A 78 6.604 -3.087 -2.747 1.00 0.00 H new ATOM 0 HB2 LEU A 78 7.101 -4.710 -0.848 1.00 0.00 H new ATOM 0 HB3 LEU A 78 6.555 -3.470 0.263 1.00 0.00 H new ATOM 0 HG LEU A 78 4.339 -3.708 -0.314 1.00 0.00 H new ATOM 0 HD11 LEU A 78 3.528 -4.656 -2.438 1.00 0.00 H new ATOM 0 HD12 LEU A 78 4.607 -3.266 -2.705 1.00 0.00 H new ATOM 0 HD13 LEU A 78 5.209 -4.922 -2.957 1.00 0.00 H new ATOM 0 HD21 LEU A 78 3.833 -6.115 -0.473 1.00 0.00 H new ATOM 0 HD22 LEU A 78 5.526 -6.437 -0.914 1.00 0.00 H new ATOM 0 HD23 LEU A 78 5.134 -5.790 0.696 1.00 0.00 H new ATOM 1212 N VAL A 79 6.282 -1.004 -0.190 1.00 0.00 N ATOM 1213 CA VAL A 79 5.649 0.240 0.232 1.00 0.00 C ATOM 1214 C VAL A 79 5.923 1.361 -0.764 1.00 0.00 C ATOM 1215 O VAL A 79 5.070 2.214 -1.004 1.00 0.00 O ATOM 1216 CB VAL A 79 6.140 0.675 1.625 1.00 0.00 C ATOM 1217 CG1 VAL A 79 5.935 2.170 1.821 1.00 0.00 C ATOM 1218 CG2 VAL A 79 5.427 -0.116 2.711 1.00 0.00 C ATOM 0 H VAL A 79 6.820 -1.472 0.539 1.00 0.00 H new ATOM 0 HA VAL A 79 4.576 0.051 0.276 1.00 0.00 H new ATOM 0 HB VAL A 79 7.208 0.467 1.697 1.00 0.00 H new ATOM 0 HG11 VAL A 79 6.288 2.459 2.811 1.00 0.00 H new ATOM 0 HG12 VAL A 79 6.495 2.717 1.062 1.00 0.00 H new ATOM 0 HG13 VAL A 79 4.875 2.407 1.730 1.00 0.00 H new ATOM 0 HG21 VAL A 79 5.786 0.204 3.689 1.00 0.00 H new ATOM 0 HG22 VAL A 79 4.353 0.059 2.643 1.00 0.00 H new ATOM 0 HG23 VAL A 79 5.630 -1.179 2.580 1.00 0.00 H new ATOM 1228 N ASN A 80 7.120 1.353 -1.342 1.00 0.00 N ATOM 1229 CA ASN A 80 7.507 2.370 -2.313 1.00 0.00 C ATOM 1230 C ASN A 80 6.601 2.324 -3.539 1.00 0.00 C ATOM 1231 O ASN A 80 6.089 3.352 -3.985 1.00 0.00 O ATOM 1232 CB ASN A 80 8.965 2.173 -2.735 1.00 0.00 C ATOM 1233 CG ASN A 80 9.836 3.361 -2.376 1.00 0.00 C ATOM 1234 OD1 ASN A 80 9.366 4.497 -2.326 1.00 0.00 O ATOM 1235 ND2 ASN A 80 11.114 3.102 -2.123 1.00 0.00 N ATOM 0 H ASN A 80 7.838 0.654 -1.155 1.00 0.00 H new ATOM 0 HA ASN A 80 7.401 3.347 -1.841 1.00 0.00 H new ATOM 0 HB2 ASN A 80 9.361 1.278 -2.256 1.00 0.00 H new ATOM 0 HB3 ASN A 80 9.009 2.005 -3.811 1.00 0.00 H new ATOM 0 HD21 ASN A 80 11.749 3.861 -1.875 1.00 0.00 H new ATOM 0 HD22 ASN A 80 11.461 2.144 -2.176 1.00 0.00 H new ATOM 1242 N HIS A 81 6.405 1.126 -4.080 1.00 0.00 N ATOM 1243 CA HIS A 81 5.559 0.946 -5.254 1.00 0.00 C ATOM 1244 C HIS A 81 4.088 1.149 -4.901 1.00 0.00 C ATOM 1245 O HIS A 81 3.305 1.632 -5.719 1.00 0.00 O ATOM 1246 CB HIS A 81 5.764 -0.448 -5.848 1.00 0.00 C ATOM 1247 CG HIS A 81 4.702 -0.845 -6.827 1.00 0.00 C ATOM 1248 ND1 HIS A 81 4.498 -0.188 -8.022 1.00 0.00 N ATOM 1249 CD2 HIS A 81 3.784 -1.838 -6.784 1.00 0.00 C ATOM 1250 CE1 HIS A 81 3.499 -0.759 -8.671 1.00 0.00 C ATOM 1251 NE2 HIS A 81 3.049 -1.764 -7.941 1.00 0.00 N ATOM 0 H HIS A 81 6.821 0.265 -3.724 1.00 0.00 H new ATOM 0 HA HIS A 81 5.844 1.694 -5.994 1.00 0.00 H new ATOM 0 HB2 HIS A 81 6.734 -0.484 -6.343 1.00 0.00 H new ATOM 0 HB3 HIS A 81 5.792 -1.178 -5.039 1.00 0.00 H new ATOM 0 HD1 HIS A 81 5.035 0.614 -8.353 1.00 0.00 H new ATOM 0 HD2 HIS A 81 3.654 -2.556 -5.987 1.00 0.00 H new ATOM 0 HE1 HIS A 81 3.116 -0.456 -9.634 1.00 0.00 H new ATOM 1259 N ILE A 82 3.722 0.777 -3.679 1.00 0.00 N ATOM 1260 CA ILE A 82 2.346 0.920 -3.218 1.00 0.00 C ATOM 1261 C ILE A 82 1.882 2.370 -3.312 1.00 0.00 C ATOM 1262 O ILE A 82 0.739 2.644 -3.675 1.00 0.00 O ATOM 1263 CB ILE A 82 2.186 0.434 -1.766 1.00 0.00 C ATOM 1264 CG1 ILE A 82 2.367 -1.083 -1.689 1.00 0.00 C ATOM 1265 CG2 ILE A 82 0.825 0.838 -1.219 1.00 0.00 C ATOM 1266 CD1 ILE A 82 2.843 -1.567 -0.337 1.00 0.00 C ATOM 0 H ILE A 82 4.358 0.375 -2.991 1.00 0.00 H new ATOM 0 HA ILE A 82 1.729 0.301 -3.870 1.00 0.00 H new ATOM 0 HB ILE A 82 2.956 0.904 -1.155 1.00 0.00 H new ATOM 0 HG12 ILE A 82 1.419 -1.566 -1.926 1.00 0.00 H new ATOM 0 HG13 ILE A 82 3.083 -1.394 -2.450 1.00 0.00 H new ATOM 0 HG21 ILE A 82 0.727 0.487 -0.192 1.00 0.00 H new ATOM 0 HG22 ILE A 82 0.731 1.924 -1.242 1.00 0.00 H new ATOM 0 HG23 ILE A 82 0.040 0.393 -1.831 1.00 0.00 H new ATOM 0 HD11 ILE A 82 2.949 -2.652 -0.356 1.00 0.00 H new ATOM 0 HD12 ILE A 82 3.806 -1.112 -0.106 1.00 0.00 H new ATOM 0 HD13 ILE A 82 2.117 -1.287 0.426 1.00 0.00 H new ATOM 1278 N ARG A 83 2.779 3.294 -2.983 1.00 0.00 N ATOM 1279 CA ARG A 83 2.462 4.716 -3.031 1.00 0.00 C ATOM 1280 C ARG A 83 1.828 5.088 -4.368 1.00 0.00 C ATOM 1281 O ARG A 83 0.801 5.764 -4.414 1.00 0.00 O ATOM 1282 CB ARG A 83 3.725 5.550 -2.804 1.00 0.00 C ATOM 1283 CG ARG A 83 4.600 5.033 -1.674 1.00 0.00 C ATOM 1284 CD ARG A 83 5.022 6.156 -0.739 1.00 0.00 C ATOM 1285 NE ARG A 83 5.767 7.199 -1.438 1.00 0.00 N ATOM 1286 CZ ARG A 83 6.283 8.264 -0.834 1.00 0.00 C ATOM 1287 NH1 ARG A 83 6.135 8.425 0.474 1.00 0.00 N ATOM 1288 NH2 ARG A 83 6.948 9.171 -1.538 1.00 0.00 N ATOM 0 H ARG A 83 3.730 3.083 -2.681 1.00 0.00 H new ATOM 0 HA ARG A 83 1.746 4.929 -2.237 1.00 0.00 H new ATOM 0 HB2 ARG A 83 4.308 5.569 -3.725 1.00 0.00 H new ATOM 0 HB3 ARG A 83 3.437 6.579 -2.588 1.00 0.00 H new ATOM 0 HG2 ARG A 83 4.058 4.273 -1.111 1.00 0.00 H new ATOM 0 HG3 ARG A 83 5.485 4.551 -2.089 1.00 0.00 H new ATOM 0 HD2 ARG A 83 4.138 6.592 -0.274 1.00 0.00 H new ATOM 0 HD3 ARG A 83 5.636 5.748 0.064 1.00 0.00 H new ATOM 0 HE ARG A 83 5.899 7.105 -2.445 1.00 0.00 H new ATOM 0 HH11 ARG A 83 5.624 7.730 1.019 1.00 0.00 H new ATOM 0 HH12 ARG A 83 6.532 9.243 0.935 1.00 0.00 H new ATOM 0 HH21 ARG A 83 7.064 9.051 -2.544 1.00 0.00 H new ATOM 0 HH22 ARG A 83 7.344 9.988 -1.073 1.00 0.00 H new ATOM 1302 N VAL A 84 2.449 4.641 -5.456 1.00 0.00 N ATOM 1303 CA VAL A 84 1.945 4.926 -6.794 1.00 0.00 C ATOM 1304 C VAL A 84 0.462 4.594 -6.906 1.00 0.00 C ATOM 1305 O VAL A 84 -0.264 5.203 -7.693 1.00 0.00 O ATOM 1306 CB VAL A 84 2.719 4.133 -7.865 1.00 0.00 C ATOM 1307 CG1 VAL A 84 2.110 2.752 -8.051 1.00 0.00 C ATOM 1308 CG2 VAL A 84 2.741 4.897 -9.180 1.00 0.00 C ATOM 0 H VAL A 84 3.301 4.081 -5.436 1.00 0.00 H new ATOM 0 HA VAL A 84 2.089 5.993 -6.966 1.00 0.00 H new ATOM 0 HB VAL A 84 3.748 4.007 -7.527 1.00 0.00 H new ATOM 0 HG11 VAL A 84 2.670 2.207 -8.811 1.00 0.00 H new ATOM 0 HG12 VAL A 84 2.151 2.206 -7.108 1.00 0.00 H new ATOM 0 HG13 VAL A 84 1.072 2.852 -8.367 1.00 0.00 H new ATOM 0 HG21 VAL A 84 3.292 4.323 -9.925 1.00 0.00 H new ATOM 0 HG22 VAL A 84 1.720 5.055 -9.526 1.00 0.00 H new ATOM 0 HG23 VAL A 84 3.228 5.861 -9.033 1.00 0.00 H new ATOM 1318 N HIS A 85 0.016 3.625 -6.112 1.00 0.00 N ATOM 1319 CA HIS A 85 -1.383 3.213 -6.120 1.00 0.00 C ATOM 1320 C HIS A 85 -2.215 4.094 -5.193 1.00 0.00 C ATOM 1321 O HIS A 85 -3.204 4.696 -5.612 1.00 0.00 O ATOM 1322 CB HIS A 85 -1.508 1.748 -5.699 1.00 0.00 C ATOM 1323 CG HIS A 85 -0.835 0.795 -6.638 1.00 0.00 C ATOM 1324 ND1 HIS A 85 -0.541 1.111 -7.948 1.00 0.00 N ATOM 1325 CD2 HIS A 85 -0.396 -0.471 -6.450 1.00 0.00 C ATOM 1326 CE1 HIS A 85 0.047 0.079 -8.526 1.00 0.00 C ATOM 1327 NE2 HIS A 85 0.147 -0.894 -7.638 1.00 0.00 N ATOM 0 H HIS A 85 0.603 3.111 -5.455 1.00 0.00 H new ATOM 0 HA HIS A 85 -1.763 3.325 -7.136 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -1.081 1.627 -4.704 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -2.564 1.488 -5.626 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -0.461 -1.042 -5.536 1.00 0.00 H new ATOM 0 HE1 HIS A 85 0.388 0.038 -9.550 1.00 0.00 H new ATOM 0 HE2 HIS A 85 0.561 -1.811 -7.807 1.00 0.00 H new ATOM 1335 N THR A 86 -1.807 4.165 -3.929 1.00 0.00 N ATOM 1336 CA THR A 86 -2.515 4.970 -2.942 1.00 0.00 C ATOM 1337 C THR A 86 -2.924 6.319 -3.524 1.00 0.00 C ATOM 1338 O THR A 86 -4.006 6.828 -3.235 1.00 0.00 O ATOM 1339 CB THR A 86 -1.654 5.205 -1.687 1.00 0.00 C ATOM 1340 OG1 THR A 86 -0.367 5.707 -2.062 1.00 0.00 O ATOM 1341 CG2 THR A 86 -1.490 3.917 -0.894 1.00 0.00 C ATOM 0 H THR A 86 -0.990 3.674 -3.566 1.00 0.00 H new ATOM 0 HA THR A 86 -3.409 4.412 -2.661 1.00 0.00 H new ATOM 0 HB THR A 86 -2.160 5.938 -1.059 1.00 0.00 H new ATOM 0 HG1 THR A 86 -0.251 5.619 -3.031 1.00 0.00 H new ATOM 0 HG21 THR A 86 -0.878 4.108 -0.012 1.00 0.00 H new ATOM 0 HG22 THR A 86 -2.470 3.553 -0.584 1.00 0.00 H new ATOM 0 HG23 THR A 86 -1.004 3.166 -1.517 1.00 0.00 H new ATOM 1349 N GLY A 87 -2.050 6.893 -4.346 1.00 0.00 N ATOM 1350 CA GLY A 87 -2.339 8.178 -4.955 1.00 0.00 C ATOM 1351 C GLY A 87 -1.609 9.319 -4.276 1.00 0.00 C ATOM 1352 O GLY A 87 -1.713 10.470 -4.700 1.00 0.00 O ATOM 0 H GLY A 87 -1.148 6.491 -4.601 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -2.060 8.148 -6.008 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -3.413 8.362 -4.915 1.00 0.00 H new ATOM 1356 N GLU A 88 -0.868 9.000 -3.219 1.00 0.00 N ATOM 1357 CA GLU A 88 -0.120 10.010 -2.479 1.00 0.00 C ATOM 1358 C GLU A 88 0.968 10.629 -3.352 1.00 0.00 C ATOM 1359 O GLU A 88 0.847 10.675 -4.577 1.00 0.00 O ATOM 1360 CB GLU A 88 0.506 9.395 -1.226 1.00 0.00 C ATOM 1361 CG GLU A 88 0.633 10.371 -0.068 1.00 0.00 C ATOM 1362 CD GLU A 88 2.011 10.349 0.565 1.00 0.00 C ATOM 1363 OE1 GLU A 88 2.989 10.699 -0.128 1.00 0.00 O ATOM 1364 OE2 GLU A 88 2.110 9.981 1.755 1.00 0.00 O ATOM 0 H GLU A 88 -0.770 8.052 -2.856 1.00 0.00 H new ATOM 0 HA GLU A 88 -0.815 10.796 -2.182 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -0.097 8.544 -0.909 1.00 0.00 H new ATOM 0 HB3 GLU A 88 1.495 9.010 -1.476 1.00 0.00 H new ATOM 0 HG2 GLU A 88 0.416 11.379 -0.422 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -0.114 10.131 0.688 1.00 0.00 H new