USER MOD reduce.3.24.130724 H: found=0, std=0, add=607, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 608 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 74 THR OG1 : rot -23:sc= 0.445 USER MOD Set 1.2: A 79 ASN : amide:sc= 0 X(o=0.45,f=-0.0095) USER MOD Set 2.1: A 23 GLN : amide:sc= 0.239 X(o=0.25,f=-0.033) USER MOD Set 2.2: A 43 LYS NZ :NH3+ -109:sc= 0.00774 (180deg=0) USER MOD Set 3.1: A 29 TYR OH : rot 40:sc= 0.278 USER MOD Set 3.2: A 73 HIS : no HD1:sc= -2.68 K(o=-2.4,f=-4.2!) USER MOD Single : A 11 LYS NZ :NH3+ -165:sc=-0.00843 (180deg=-0.164) USER MOD Single : A 20 SER OG : rot -79:sc= 0.035 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -2.28 X(o=-2.3,f=-2.6) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 CYS SG : rot -90:sc= -4.91! USER MOD Single : A 42 MET CE :methyl -146:sc= 0 (180deg=-0.177) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 96:sc= 1.3 USER MOD Single : A 48 ASN :FLIP amide:sc= -2.87 F(o=-3.5!,f=-2.9) USER MOD Single : A 49 GLN : amide:sc= -0.108 X(o=-0.11,f=-0.5) USER MOD Single : A 50 SER OG : rot 169:sc= 0.396 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN :FLIP amide:sc= -0.658 F(o=-1.5!,f=-0.66) USER MOD Single : A 63 CYS SG : rot 170:sc= -0.26 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot -39:sc= 0 USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 CYS SG : rot -160:sc= -2.26 USER MOD Single : A 86 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 151 N GLU A 8 -3.118 12.471 -9.365 1.00 0.00 N ATOM 152 CA GLU A 8 -2.564 11.157 -9.064 1.00 0.00 C ATOM 153 C GLU A 8 -1.041 11.213 -8.988 1.00 0.00 C ATOM 154 O GLU A 8 -0.368 10.183 -9.039 1.00 0.00 O ATOM 155 CB GLU A 8 -2.996 10.141 -10.123 1.00 0.00 C ATOM 156 CG GLU A 8 -4.496 10.109 -10.360 1.00 0.00 C ATOM 157 CD GLU A 8 -4.936 8.894 -11.153 1.00 0.00 C ATOM 158 OE1 GLU A 8 -4.662 8.848 -12.371 1.00 0.00 O ATOM 159 OE2 GLU A 8 -5.554 7.988 -10.555 1.00 0.00 O ATOM 0 HA GLU A 8 -2.948 10.843 -8.093 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.493 10.372 -11.062 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.664 9.148 -9.819 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.012 10.118 -9.400 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.795 11.013 -10.891 1.00 0.00 H new ATOM 166 N ILE A 9 -0.504 12.423 -8.867 1.00 0.00 N ATOM 167 CA ILE A 9 0.938 12.613 -8.784 1.00 0.00 C ATOM 168 C ILE A 9 1.505 11.975 -7.521 1.00 0.00 C ATOM 169 O ILE A 9 2.386 11.119 -7.587 1.00 0.00 O ATOM 170 CB ILE A 9 1.311 14.108 -8.802 1.00 0.00 C ATOM 171 CG1 ILE A 9 0.835 14.758 -10.103 1.00 0.00 C ATOM 172 CG2 ILE A 9 2.813 14.281 -8.635 1.00 0.00 C ATOM 173 CD1 ILE A 9 1.245 16.208 -10.239 1.00 0.00 C ATOM 0 H ILE A 9 -1.046 13.286 -8.824 1.00 0.00 H new ATOM 0 HA ILE A 9 1.371 12.128 -9.659 1.00 0.00 H new ATOM 0 HB ILE A 9 0.814 14.602 -7.968 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.233 14.195 -10.948 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.251 14.689 -10.158 1.00 0.00 H new ATOM 0 HG21 ILE A 9 3.061 15.342 -8.650 1.00 0.00 H new ATOM 0 HG22 ILE A 9 3.126 13.849 -7.685 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.330 13.776 -9.451 1.00 0.00 H new ATOM 0 HD11 ILE A 9 0.874 16.604 -11.184 1.00 0.00 H new ATOM 0 HD12 ILE A 9 0.825 16.784 -9.414 1.00 0.00 H new ATOM 0 HD13 ILE A 9 2.332 16.282 -10.216 1.00 0.00 H new ATOM 185 N GLY A 10 0.992 12.398 -6.369 1.00 0.00 N ATOM 186 CA GLY A 10 1.458 11.856 -5.106 1.00 0.00 C ATOM 187 C GLY A 10 0.807 10.529 -4.769 1.00 0.00 C ATOM 188 O GLY A 10 0.895 10.055 -3.636 1.00 0.00 O ATOM 0 H GLY A 10 0.262 13.106 -6.288 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.540 11.727 -5.147 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.252 12.571 -4.309 1.00 0.00 H new ATOM 192 N LYS A 11 0.150 9.927 -5.754 1.00 0.00 N ATOM 193 CA LYS A 11 -0.520 8.647 -5.558 1.00 0.00 C ATOM 194 C LYS A 11 0.372 7.492 -6.001 1.00 0.00 C ATOM 195 O LYS A 11 0.954 7.525 -7.087 1.00 0.00 O ATOM 196 CB LYS A 11 -1.839 8.613 -6.334 1.00 0.00 C ATOM 197 CG LYS A 11 -2.709 7.413 -6.004 1.00 0.00 C ATOM 198 CD LYS A 11 -4.100 7.553 -6.597 1.00 0.00 C ATOM 199 CE LYS A 11 -4.959 8.511 -5.786 1.00 0.00 C ATOM 200 NZ LYS A 11 -5.354 7.928 -4.474 1.00 0.00 N ATOM 0 H LYS A 11 0.067 10.306 -6.698 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.729 8.535 -4.494 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.398 9.525 -6.124 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.622 8.611 -7.402 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.240 6.506 -6.385 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.783 7.303 -4.922 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.024 7.911 -7.624 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.580 6.575 -6.635 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.411 9.439 -5.621 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.854 8.766 -6.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.130 8.487 -4.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.669 6.946 -4.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.539 7.944 -3.828 1.00 0.00 H new ATOM 214 N LEU A 12 0.476 6.472 -5.156 1.00 0.00 N ATOM 215 CA LEU A 12 1.297 5.306 -5.462 1.00 0.00 C ATOM 216 C LEU A 12 0.428 4.074 -5.692 1.00 0.00 C ATOM 217 O LEU A 12 -0.122 3.503 -4.750 1.00 0.00 O ATOM 218 CB LEU A 12 2.285 5.041 -4.325 1.00 0.00 C ATOM 219 CG LEU A 12 3.500 4.182 -4.678 1.00 0.00 C ATOM 220 CD1 LEU A 12 4.347 4.866 -5.739 1.00 0.00 C ATOM 221 CD2 LEU A 12 4.329 3.894 -3.435 1.00 0.00 C ATOM 0 H LEU A 12 0.002 6.429 -4.254 1.00 0.00 H new ATOM 0 HA LEU A 12 1.852 5.513 -6.377 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.640 6.000 -3.948 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.748 4.557 -3.509 1.00 0.00 H new ATOM 0 HG LEU A 12 3.145 3.234 -5.081 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.207 4.240 -5.977 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.750 5.020 -6.638 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.692 5.829 -5.364 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.189 3.282 -3.705 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.674 4.833 -3.002 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.719 3.361 -2.706 1.00 0.00 H new ATOM 233 N PHE A 13 0.309 3.667 -6.952 1.00 0.00 N ATOM 234 CA PHE A 13 -0.492 2.501 -7.307 1.00 0.00 C ATOM 235 C PHE A 13 0.306 1.214 -7.116 1.00 0.00 C ATOM 236 O PHE A 13 1.223 0.920 -7.883 1.00 0.00 O ATOM 237 CB PHE A 13 -0.972 2.607 -8.756 1.00 0.00 C ATOM 238 CG PHE A 13 -1.169 1.275 -9.421 1.00 0.00 C ATOM 239 CD1 PHE A 13 -1.779 0.231 -8.744 1.00 0.00 C ATOM 240 CD2 PHE A 13 -0.745 1.067 -10.723 1.00 0.00 C ATOM 241 CE1 PHE A 13 -1.962 -0.996 -9.353 1.00 0.00 C ATOM 242 CE2 PHE A 13 -0.926 -0.158 -11.338 1.00 0.00 C ATOM 243 CZ PHE A 13 -1.535 -1.191 -10.652 1.00 0.00 C ATOM 0 H PHE A 13 0.757 4.128 -7.744 1.00 0.00 H new ATOM 0 HA PHE A 13 -1.358 2.472 -6.646 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.912 3.158 -8.780 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.248 3.187 -9.329 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.115 0.378 -7.728 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.268 1.871 -11.264 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.438 -1.801 -8.814 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.592 -0.307 -12.354 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.677 -2.149 -11.130 1.00 0.00 H new ATOM 253 N VAL A 14 -0.049 0.451 -6.087 1.00 0.00 N ATOM 254 CA VAL A 14 0.632 -0.804 -5.795 1.00 0.00 C ATOM 255 C VAL A 14 0.055 -1.948 -6.622 1.00 0.00 C ATOM 256 O VAL A 14 -1.161 -2.102 -6.724 1.00 0.00 O ATOM 257 CB VAL A 14 0.530 -1.163 -4.301 1.00 0.00 C ATOM 258 CG1 VAL A 14 1.414 -2.358 -3.977 1.00 0.00 C ATOM 259 CG2 VAL A 14 0.901 0.034 -3.439 1.00 0.00 C ATOM 0 H VAL A 14 -0.805 0.681 -5.442 1.00 0.00 H new ATOM 0 HA VAL A 14 1.681 -0.663 -6.057 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.502 -1.435 -4.080 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.329 -2.597 -2.917 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.097 -3.216 -4.569 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.451 -2.118 -4.213 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.823 -0.238 -2.386 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.924 0.339 -3.661 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.222 0.860 -3.652 1.00 0.00 H new ATOM 269 N GLY A 15 0.938 -2.748 -7.212 1.00 0.00 N ATOM 270 CA GLY A 15 0.498 -3.869 -8.022 1.00 0.00 C ATOM 271 C GLY A 15 1.167 -5.170 -7.626 1.00 0.00 C ATOM 272 O GLY A 15 2.322 -5.412 -7.972 1.00 0.00 O ATOM 0 H GLY A 15 1.950 -2.640 -7.144 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.583 -3.977 -7.930 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.709 -3.660 -9.071 1.00 0.00 H new ATOM 276 N GLY A 16 0.440 -6.009 -6.894 1.00 0.00 N ATOM 277 CA GLY A 16 0.987 -7.281 -6.461 1.00 0.00 C ATOM 278 C GLY A 16 0.718 -7.558 -4.995 1.00 0.00 C ATOM 279 O GLY A 16 1.481 -8.269 -4.339 1.00 0.00 O ATOM 0 H GLY A 16 -0.518 -5.830 -6.593 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.558 -8.082 -7.064 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.062 -7.290 -6.638 1.00 0.00 H new ATOM 283 N LEU A 17 -0.368 -6.995 -4.478 1.00 0.00 N ATOM 284 CA LEU A 17 -0.736 -7.184 -3.079 1.00 0.00 C ATOM 285 C LEU A 17 -1.179 -8.621 -2.821 1.00 0.00 C ATOM 286 O LEU A 17 -1.364 -9.401 -3.756 1.00 0.00 O ATOM 287 CB LEU A 17 -1.854 -6.216 -2.689 1.00 0.00 C ATOM 288 CG LEU A 17 -1.477 -4.734 -2.655 1.00 0.00 C ATOM 289 CD1 LEU A 17 -2.724 -3.868 -2.557 1.00 0.00 C ATOM 290 CD2 LEU A 17 -0.536 -4.450 -1.494 1.00 0.00 C ATOM 0 H LEU A 17 -1.010 -6.404 -5.006 1.00 0.00 H new ATOM 0 HA LEU A 17 0.143 -6.979 -2.468 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.679 -6.344 -3.389 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.225 -6.499 -1.704 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.961 -4.489 -3.583 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.436 -2.817 -2.534 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.363 -4.050 -3.421 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.268 -4.115 -1.645 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.278 -3.391 -1.485 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.026 -4.712 -0.556 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.371 -5.043 -1.608 1.00 0.00 H new ATOM 302 N ASP A 18 -1.350 -8.962 -1.549 1.00 0.00 N ATOM 303 CA ASP A 18 -1.776 -10.304 -1.168 1.00 0.00 C ATOM 304 C ASP A 18 -3.043 -10.253 -0.320 1.00 0.00 C ATOM 305 O ASP A 18 -3.185 -9.393 0.549 1.00 0.00 O ATOM 306 CB ASP A 18 -0.662 -11.017 -0.400 1.00 0.00 C ATOM 307 CG ASP A 18 -0.857 -12.520 -0.358 1.00 0.00 C ATOM 308 OD1 ASP A 18 -1.852 -12.971 0.247 1.00 0.00 O ATOM 309 OD2 ASP A 18 -0.015 -13.245 -0.929 1.00 0.00 O ATOM 0 H ASP A 18 -1.200 -8.328 -0.764 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.993 -10.861 -2.079 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.298 -10.791 -0.865 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.622 -10.630 0.618 1.00 0.00 H new ATOM 314 N TRP A 19 -3.960 -11.177 -0.580 1.00 0.00 N ATOM 315 CA TRP A 19 -5.216 -11.236 0.159 1.00 0.00 C ATOM 316 C TRP A 19 -4.986 -10.982 1.645 1.00 0.00 C ATOM 317 O TRP A 19 -5.843 -10.422 2.328 1.00 0.00 O ATOM 318 CB TRP A 19 -5.886 -12.597 -0.040 1.00 0.00 C ATOM 319 CG TRP A 19 -4.963 -13.754 0.199 1.00 0.00 C ATOM 320 CD1 TRP A 19 -4.211 -14.408 -0.734 1.00 0.00 C ATOM 321 CD2 TRP A 19 -4.698 -14.393 1.452 1.00 0.00 C ATOM 322 NE1 TRP A 19 -3.494 -15.416 -0.136 1.00 0.00 N ATOM 323 CE2 TRP A 19 -3.774 -15.427 1.204 1.00 0.00 C ATOM 324 CE3 TRP A 19 -5.150 -14.192 2.759 1.00 0.00 C ATOM 325 CZ2 TRP A 19 -3.297 -16.256 2.216 1.00 0.00 C ATOM 326 CZ3 TRP A 19 -4.675 -15.016 3.762 1.00 0.00 C ATOM 327 CH2 TRP A 19 -3.756 -16.037 3.487 1.00 0.00 C ATOM 0 H TRP A 19 -3.858 -11.896 -1.297 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.872 -10.456 -0.227 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -6.739 -12.676 0.634 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.276 -12.657 -1.056 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -4.184 -14.168 -1.787 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -2.856 -16.053 -0.613 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -5.858 -13.407 2.981 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -2.589 -17.044 2.006 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.018 -14.870 4.776 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -3.403 -16.663 4.293 1.00 0.00 H new ATOM 338 N SER A 20 -3.824 -11.397 2.139 1.00 0.00 N ATOM 339 CA SER A 20 -3.483 -11.217 3.545 1.00 0.00 C ATOM 340 C SER A 20 -3.154 -9.757 3.842 1.00 0.00 C ATOM 341 O SER A 20 -3.661 -9.176 4.802 1.00 0.00 O ATOM 342 CB SER A 20 -2.296 -12.106 3.922 1.00 0.00 C ATOM 343 OG SER A 20 -1.161 -11.804 3.129 1.00 0.00 O ATOM 0 H SER A 20 -3.103 -11.860 1.586 1.00 0.00 H new ATOM 0 HA SER A 20 -4.348 -11.505 4.143 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.054 -11.968 4.976 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.566 -13.154 3.792 1.00 0.00 H new ATOM 0 HG SER A 20 -1.258 -12.220 2.247 1.00 0.00 H new ATOM 349 N THR A 21 -2.300 -9.168 3.010 1.00 0.00 N ATOM 350 CA THR A 21 -1.901 -7.777 3.182 1.00 0.00 C ATOM 351 C THR A 21 -3.085 -6.914 3.602 1.00 0.00 C ATOM 352 O THR A 21 -4.176 -7.022 3.041 1.00 0.00 O ATOM 353 CB THR A 21 -1.295 -7.203 1.888 1.00 0.00 C ATOM 354 OG1 THR A 21 -0.090 -7.902 1.559 1.00 0.00 O ATOM 355 CG2 THR A 21 -0.999 -5.718 2.042 1.00 0.00 C ATOM 0 H THR A 21 -1.871 -9.634 2.210 1.00 0.00 H new ATOM 0 HA THR A 21 -1.145 -7.759 3.967 1.00 0.00 H new ATOM 0 HB THR A 21 -2.020 -7.332 1.085 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.288 -7.532 0.734 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.572 -5.334 1.116 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.923 -5.184 2.264 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.290 -5.571 2.857 1.00 0.00 H new ATOM 363 N THR A 22 -2.864 -6.055 4.593 1.00 0.00 N ATOM 364 CA THR A 22 -3.913 -5.173 5.088 1.00 0.00 C ATOM 365 C THR A 22 -3.551 -3.709 4.866 1.00 0.00 C ATOM 366 O THR A 22 -2.402 -3.384 4.567 1.00 0.00 O ATOM 367 CB THR A 22 -4.178 -5.403 6.588 1.00 0.00 C ATOM 368 OG1 THR A 22 -2.946 -5.354 7.317 1.00 0.00 O ATOM 369 CG2 THR A 22 -4.856 -6.745 6.818 1.00 0.00 C ATOM 0 H THR A 22 -1.967 -5.952 5.068 1.00 0.00 H new ATOM 0 HA THR A 22 -4.817 -5.410 4.526 1.00 0.00 H new ATOM 0 HB THR A 22 -4.841 -4.613 6.942 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.124 -5.499 8.270 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.033 -6.885 7.884 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.807 -6.768 6.286 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.214 -7.545 6.448 1.00 0.00 H new ATOM 377 N GLN A 23 -4.537 -2.831 5.016 1.00 0.00 N ATOM 378 CA GLN A 23 -4.320 -1.401 4.832 1.00 0.00 C ATOM 379 C GLN A 23 -3.485 -0.826 5.971 1.00 0.00 C ATOM 380 O GLN A 23 -2.695 0.096 5.769 1.00 0.00 O ATOM 381 CB GLN A 23 -5.660 -0.668 4.745 1.00 0.00 C ATOM 382 CG GLN A 23 -6.240 -0.625 3.341 1.00 0.00 C ATOM 383 CD GLN A 23 -7.703 -0.227 3.326 1.00 0.00 C ATOM 384 OE1 GLN A 23 -8.591 -1.079 3.386 1.00 0.00 O ATOM 385 NE2 GLN A 23 -7.963 1.072 3.245 1.00 0.00 N ATOM 0 H GLN A 23 -5.493 -3.084 5.264 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.775 -1.259 3.899 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.374 -1.154 5.409 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.531 0.352 5.107 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.669 0.081 2.738 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -6.129 -1.605 2.876 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -7.197 1.743 3.197 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.929 1.399 3.230 1.00 0.00 H new ATOM 394 N GLU A 24 -3.665 -1.376 7.167 1.00 0.00 N ATOM 395 CA GLU A 24 -2.929 -0.916 8.338 1.00 0.00 C ATOM 396 C GLU A 24 -1.426 -1.089 8.138 1.00 0.00 C ATOM 397 O GLU A 24 -0.678 -0.112 8.083 1.00 0.00 O ATOM 398 CB GLU A 24 -3.379 -1.679 9.585 1.00 0.00 C ATOM 399 CG GLU A 24 -4.537 -1.021 10.316 1.00 0.00 C ATOM 400 CD GLU A 24 -4.536 -1.324 11.802 1.00 0.00 C ATOM 401 OE1 GLU A 24 -4.684 -2.510 12.165 1.00 0.00 O ATOM 402 OE2 GLU A 24 -4.389 -0.376 12.601 1.00 0.00 O ATOM 0 H GLU A 24 -4.314 -2.141 7.351 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.141 0.144 8.474 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.669 -2.690 9.297 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.535 -1.772 10.268 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -4.489 0.058 10.169 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -5.477 -1.360 9.880 1.00 0.00 H new ATOM 409 N THR A 25 -0.989 -2.340 8.030 1.00 0.00 N ATOM 410 CA THR A 25 0.423 -2.643 7.838 1.00 0.00 C ATOM 411 C THR A 25 0.969 -1.955 6.592 1.00 0.00 C ATOM 412 O THR A 25 2.102 -1.472 6.583 1.00 0.00 O ATOM 413 CB THR A 25 0.661 -4.160 7.719 1.00 0.00 C ATOM 414 OG1 THR A 25 0.234 -4.819 8.916 1.00 0.00 O ATOM 415 CG2 THR A 25 2.132 -4.459 7.467 1.00 0.00 C ATOM 0 H THR A 25 -1.594 -3.160 8.072 1.00 0.00 H new ATOM 0 HA THR A 25 0.949 -2.268 8.716 1.00 0.00 H new ATOM 0 HB THR A 25 0.081 -4.531 6.874 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.387 -5.783 8.831 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.276 -5.536 7.387 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.447 -3.981 6.540 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.728 -4.074 8.294 1.00 0.00 H new ATOM 423 N LEU A 26 0.156 -1.913 5.542 1.00 0.00 N ATOM 424 CA LEU A 26 0.557 -1.282 4.289 1.00 0.00 C ATOM 425 C LEU A 26 0.952 0.174 4.514 1.00 0.00 C ATOM 426 O LEU A 26 1.999 0.623 4.047 1.00 0.00 O ATOM 427 CB LEU A 26 -0.579 -1.363 3.268 1.00 0.00 C ATOM 428 CG LEU A 26 -0.234 -0.924 1.845 1.00 0.00 C ATOM 429 CD1 LEU A 26 0.876 -1.791 1.272 1.00 0.00 C ATOM 430 CD2 LEU A 26 -1.468 -0.979 0.956 1.00 0.00 C ATOM 0 H LEU A 26 -0.784 -2.308 5.533 1.00 0.00 H new ATOM 0 HA LEU A 26 1.424 -1.818 3.902 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.936 -2.392 3.233 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.406 -0.750 3.625 1.00 0.00 H new ATOM 0 HG LEU A 26 0.120 0.106 1.880 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.107 -1.463 0.259 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.766 -1.701 1.895 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.551 -2.831 1.251 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.204 -0.663 -0.053 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.851 -1.999 0.928 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.234 -0.314 1.355 1.00 0.00 H new ATOM 442 N ARG A 27 0.108 0.906 5.234 1.00 0.00 N ATOM 443 CA ARG A 27 0.369 2.311 5.522 1.00 0.00 C ATOM 444 C ARG A 27 1.794 2.506 6.029 1.00 0.00 C ATOM 445 O ARG A 27 2.554 3.306 5.484 1.00 0.00 O ATOM 446 CB ARG A 27 -0.629 2.835 6.557 1.00 0.00 C ATOM 447 CG ARG A 27 -2.046 2.966 6.025 1.00 0.00 C ATOM 448 CD ARG A 27 -3.074 2.827 7.137 1.00 0.00 C ATOM 449 NE ARG A 27 -3.157 4.030 7.960 1.00 0.00 N ATOM 450 CZ ARG A 27 -3.811 5.127 7.595 1.00 0.00 C ATOM 451 NH1 ARG A 27 -4.437 5.171 6.426 1.00 0.00 N ATOM 452 NH2 ARG A 27 -3.841 6.182 8.398 1.00 0.00 N ATOM 0 H ARG A 27 -0.762 0.549 5.628 1.00 0.00 H new ATOM 0 HA ARG A 27 0.251 2.874 4.596 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.633 2.165 7.417 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.292 3.809 6.913 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.165 3.934 5.537 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.223 2.203 5.267 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.051 2.617 6.703 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.815 1.975 7.766 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.687 4.028 8.865 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.417 4.361 5.806 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.939 6.014 6.148 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.361 6.152 9.298 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.344 7.023 8.116 1.00 0.00 H new ATOM 466 N SER A 28 2.150 1.770 7.077 1.00 0.00 N ATOM 467 CA SER A 28 3.483 1.865 7.661 1.00 0.00 C ATOM 468 C SER A 28 4.553 1.513 6.632 1.00 0.00 C ATOM 469 O SER A 28 5.419 2.330 6.316 1.00 0.00 O ATOM 470 CB SER A 28 3.600 0.938 8.872 1.00 0.00 C ATOM 471 OG SER A 28 3.123 1.571 10.047 1.00 0.00 O ATOM 0 H SER A 28 1.534 1.101 7.539 1.00 0.00 H new ATOM 0 HA SER A 28 3.638 2.894 7.984 1.00 0.00 H new ATOM 0 HB2 SER A 28 3.033 0.025 8.691 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.641 0.645 9.010 1.00 0.00 H new ATOM 0 HG SER A 28 3.207 0.957 10.806 1.00 0.00 H new ATOM 477 N TYR A 29 4.487 0.292 6.113 1.00 0.00 N ATOM 478 CA TYR A 29 5.451 -0.170 5.122 1.00 0.00 C ATOM 479 C TYR A 29 5.837 0.958 4.170 1.00 0.00 C ATOM 480 O TYR A 29 7.005 1.110 3.810 1.00 0.00 O ATOM 481 CB TYR A 29 4.877 -1.347 4.331 1.00 0.00 C ATOM 482 CG TYR A 29 5.874 -1.994 3.398 1.00 0.00 C ATOM 483 CD1 TYR A 29 6.786 -2.932 3.866 1.00 0.00 C ATOM 484 CD2 TYR A 29 5.905 -1.668 2.047 1.00 0.00 C ATOM 485 CE1 TYR A 29 7.700 -3.525 3.016 1.00 0.00 C ATOM 486 CE2 TYR A 29 6.814 -2.257 1.190 1.00 0.00 C ATOM 487 CZ TYR A 29 7.710 -3.185 1.680 1.00 0.00 C ATOM 488 OH TYR A 29 8.618 -3.774 0.830 1.00 0.00 O ATOM 0 H TYR A 29 3.776 -0.395 6.362 1.00 0.00 H new ATOM 0 HA TYR A 29 6.347 -0.498 5.649 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.507 -2.097 5.030 1.00 0.00 H new ATOM 0 HB3 TYR A 29 4.021 -1.001 3.751 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.780 -3.202 4.912 1.00 0.00 H new ATOM 0 HD2 TYR A 29 5.206 -0.941 1.661 1.00 0.00 H new ATOM 0 HE1 TYR A 29 8.403 -4.251 3.396 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.823 -1.993 0.143 1.00 0.00 H new ATOM 0 HH TYR A 29 8.708 -4.724 1.055 1.00 0.00 H new ATOM 498 N PHE A 30 4.847 1.746 3.765 1.00 0.00 N ATOM 499 CA PHE A 30 5.080 2.861 2.854 1.00 0.00 C ATOM 500 C PHE A 30 5.376 4.142 3.628 1.00 0.00 C ATOM 501 O PHE A 30 6.047 5.043 3.125 1.00 0.00 O ATOM 502 CB PHE A 30 3.867 3.068 1.946 1.00 0.00 C ATOM 503 CG PHE A 30 3.898 2.225 0.703 1.00 0.00 C ATOM 504 CD1 PHE A 30 4.882 2.414 -0.254 1.00 0.00 C ATOM 505 CD2 PHE A 30 2.942 1.245 0.491 1.00 0.00 C ATOM 506 CE1 PHE A 30 4.914 1.641 -1.399 1.00 0.00 C ATOM 507 CE2 PHE A 30 2.969 0.468 -0.652 1.00 0.00 C ATOM 508 CZ PHE A 30 3.955 0.667 -1.598 1.00 0.00 C ATOM 0 H PHE A 30 3.875 1.633 4.053 1.00 0.00 H new ATOM 0 HA PHE A 30 5.947 2.620 2.239 1.00 0.00 H new ATOM 0 HB2 PHE A 30 2.960 2.841 2.507 1.00 0.00 H new ATOM 0 HB3 PHE A 30 3.811 4.119 1.662 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.633 3.175 -0.103 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.167 1.086 1.227 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.687 1.798 -2.137 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.219 -0.294 -0.805 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.976 0.062 -2.492 1.00 0.00 H new ATOM 518 N SER A 31 4.868 4.217 4.854 1.00 0.00 N ATOM 519 CA SER A 31 5.072 5.389 5.696 1.00 0.00 C ATOM 520 C SER A 31 6.559 5.636 5.933 1.00 0.00 C ATOM 521 O SER A 31 7.025 6.774 5.887 1.00 0.00 O ATOM 522 CB SER A 31 4.354 5.213 7.035 1.00 0.00 C ATOM 523 OG SER A 31 4.276 6.442 7.738 1.00 0.00 O ATOM 0 H SER A 31 4.312 3.479 5.286 1.00 0.00 H new ATOM 0 HA SER A 31 4.655 6.253 5.179 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.350 4.824 6.864 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.883 4.477 7.641 1.00 0.00 H new ATOM 0 HG SER A 31 3.811 6.303 8.590 1.00 0.00 H new ATOM 529 N GLN A 32 7.298 4.560 6.185 1.00 0.00 N ATOM 530 CA GLN A 32 8.732 4.658 6.430 1.00 0.00 C ATOM 531 C GLN A 32 9.420 5.451 5.323 1.00 0.00 C ATOM 532 O GLN A 32 10.471 6.054 5.539 1.00 0.00 O ATOM 533 CB GLN A 32 9.350 3.263 6.534 1.00 0.00 C ATOM 534 CG GLN A 32 8.745 2.256 5.569 1.00 0.00 C ATOM 535 CD GLN A 32 9.716 1.156 5.190 1.00 0.00 C ATOM 536 OE1 GLN A 32 10.898 1.409 4.954 1.00 0.00 O ATOM 537 NE2 GLN A 32 9.222 -0.075 5.128 1.00 0.00 N ATOM 0 H GLN A 32 6.927 3.611 6.225 1.00 0.00 H new ATOM 0 HA GLN A 32 8.879 5.183 7.374 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.421 3.335 6.347 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.228 2.896 7.553 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.858 1.813 6.021 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.418 2.774 4.667 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.236 -0.240 5.331 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.828 -0.856 4.877 1.00 0.00 H new ATOM 546 N TYR A 33 8.820 5.444 4.137 1.00 0.00 N ATOM 547 CA TYR A 33 9.377 6.160 2.995 1.00 0.00 C ATOM 548 C TYR A 33 8.793 7.565 2.896 1.00 0.00 C ATOM 549 O TYR A 33 9.525 8.549 2.800 1.00 0.00 O ATOM 550 CB TYR A 33 9.103 5.390 1.702 1.00 0.00 C ATOM 551 CG TYR A 33 9.753 4.025 1.661 1.00 0.00 C ATOM 552 CD1 TYR A 33 9.103 2.908 2.171 1.00 0.00 C ATOM 553 CD2 TYR A 33 11.018 3.852 1.113 1.00 0.00 C ATOM 554 CE1 TYR A 33 9.693 1.660 2.137 1.00 0.00 C ATOM 555 CE2 TYR A 33 11.615 2.607 1.073 1.00 0.00 C ATOM 556 CZ TYR A 33 10.949 1.514 1.586 1.00 0.00 C ATOM 557 OH TYR A 33 11.541 0.273 1.549 1.00 0.00 O ATOM 0 H TYR A 33 7.949 4.951 3.942 1.00 0.00 H new ATOM 0 HA TYR A 33 10.454 6.243 3.140 1.00 0.00 H new ATOM 0 HB2 TYR A 33 8.026 5.274 1.579 1.00 0.00 H new ATOM 0 HB3 TYR A 33 9.459 5.978 0.856 1.00 0.00 H new ATOM 0 HD1 TYR A 33 8.119 3.018 2.602 1.00 0.00 H new ATOM 0 HD2 TYR A 33 11.544 4.706 0.711 1.00 0.00 H new ATOM 0 HE1 TYR A 33 9.174 0.803 2.540 1.00 0.00 H new ATOM 0 HE2 TYR A 33 12.598 2.490 0.642 1.00 0.00 H new ATOM 0 HH TYR A 33 12.423 0.344 1.128 1.00 0.00 H new ATOM 567 N GLY A 34 7.466 7.651 2.921 1.00 0.00 N ATOM 568 CA GLY A 34 6.804 8.940 2.834 1.00 0.00 C ATOM 569 C GLY A 34 5.585 9.028 3.731 1.00 0.00 C ATOM 570 O GLY A 34 4.884 8.037 3.933 1.00 0.00 O ATOM 0 H GLY A 34 6.838 6.851 3.000 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.509 9.726 3.106 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.506 9.123 1.802 1.00 0.00 H new ATOM 574 N GLU A 35 5.334 10.216 4.271 1.00 0.00 N ATOM 575 CA GLU A 35 4.193 10.428 5.153 1.00 0.00 C ATOM 576 C GLU A 35 2.896 9.988 4.480 1.00 0.00 C ATOM 577 O GLU A 35 2.323 10.721 3.673 1.00 0.00 O ATOM 578 CB GLU A 35 4.097 11.901 5.556 1.00 0.00 C ATOM 579 CG GLU A 35 2.743 12.290 6.125 1.00 0.00 C ATOM 580 CD GLU A 35 2.829 13.453 7.093 1.00 0.00 C ATOM 581 OE1 GLU A 35 3.936 13.720 7.605 1.00 0.00 O ATOM 582 OE2 GLU A 35 1.788 14.098 7.339 1.00 0.00 O ATOM 0 H GLU A 35 5.905 11.046 4.113 1.00 0.00 H new ATOM 0 HA GLU A 35 4.341 9.823 6.048 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.868 12.118 6.295 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.307 12.522 4.685 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.071 12.552 5.307 1.00 0.00 H new ATOM 0 HG3 GLU A 35 2.306 11.430 6.634 1.00 0.00 H new ATOM 589 N VAL A 36 2.438 8.787 4.817 1.00 0.00 N ATOM 590 CA VAL A 36 1.209 8.249 4.247 1.00 0.00 C ATOM 591 C VAL A 36 0.002 9.086 4.654 1.00 0.00 C ATOM 592 O VAL A 36 -0.256 9.288 5.840 1.00 0.00 O ATOM 593 CB VAL A 36 0.979 6.790 4.684 1.00 0.00 C ATOM 594 CG1 VAL A 36 -0.350 6.276 4.151 1.00 0.00 C ATOM 595 CG2 VAL A 36 2.127 5.907 4.218 1.00 0.00 C ATOM 0 H VAL A 36 2.900 8.168 5.483 1.00 0.00 H new ATOM 0 HA VAL A 36 1.322 8.282 3.163 1.00 0.00 H new ATOM 0 HB VAL A 36 0.944 6.756 5.773 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.495 5.244 4.470 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -1.161 6.893 4.539 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.348 6.322 3.062 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.948 4.880 4.535 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.196 5.944 3.131 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.060 6.264 4.653 1.00 0.00 H new ATOM 605 N VAL A 37 -0.737 9.571 3.660 1.00 0.00 N ATOM 606 CA VAL A 37 -1.919 10.386 3.914 1.00 0.00 C ATOM 607 C VAL A 37 -3.185 9.537 3.897 1.00 0.00 C ATOM 608 O VAL A 37 -4.071 9.708 4.735 1.00 0.00 O ATOM 609 CB VAL A 37 -2.057 11.514 2.875 1.00 0.00 C ATOM 610 CG1 VAL A 37 -2.948 12.626 3.408 1.00 0.00 C ATOM 611 CG2 VAL A 37 -0.687 12.056 2.493 1.00 0.00 C ATOM 0 H VAL A 37 -0.538 9.413 2.672 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.793 10.827 4.903 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.524 11.104 1.980 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -3.033 13.414 2.660 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -3.938 12.225 3.628 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -2.512 13.036 4.319 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.803 12.852 1.758 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.191 12.450 3.380 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.084 11.254 2.067 1.00 0.00 H new ATOM 621 N ASP A 38 -3.264 8.622 2.938 1.00 0.00 N ATOM 622 CA ASP A 38 -4.422 7.744 2.812 1.00 0.00 C ATOM 623 C ASP A 38 -4.057 6.467 2.062 1.00 0.00 C ATOM 624 O ASP A 38 -3.619 6.515 0.911 1.00 0.00 O ATOM 625 CB ASP A 38 -5.560 8.467 2.089 1.00 0.00 C ATOM 626 CG ASP A 38 -6.927 7.981 2.531 1.00 0.00 C ATOM 627 OD1 ASP A 38 -7.090 7.682 3.732 1.00 0.00 O ATOM 628 OD2 ASP A 38 -7.833 7.899 1.676 1.00 0.00 O ATOM 0 H ASP A 38 -2.540 8.468 2.236 1.00 0.00 H new ATOM 0 HA ASP A 38 -4.752 7.473 3.815 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.481 9.538 2.273 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -5.455 8.320 1.014 1.00 0.00 H new ATOM 633 N CYS A 39 -4.238 5.328 2.720 1.00 0.00 N ATOM 634 CA CYS A 39 -3.926 4.037 2.116 1.00 0.00 C ATOM 635 C CYS A 39 -5.202 3.285 1.752 1.00 0.00 C ATOM 636 O CYS A 39 -6.181 3.303 2.498 1.00 0.00 O ATOM 637 CB CYS A 39 -3.078 3.196 3.071 1.00 0.00 C ATOM 638 SG CYS A 39 -2.670 1.551 2.442 1.00 0.00 S ATOM 0 H CYS A 39 -4.599 5.272 3.672 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.360 4.218 1.202 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.153 3.731 3.285 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.611 3.090 4.016 1.00 0.00 H new ATOM 0 HG CYS A 39 -3.591 0.707 2.804 1.00 0.00 H new ATOM 644 N VAL A 40 -5.183 2.624 0.599 1.00 0.00 N ATOM 645 CA VAL A 40 -6.338 1.865 0.134 1.00 0.00 C ATOM 646 C VAL A 40 -5.918 0.507 -0.418 1.00 0.00 C ATOM 647 O VAL A 40 -4.855 0.375 -1.025 1.00 0.00 O ATOM 648 CB VAL A 40 -7.113 2.632 -0.954 1.00 0.00 C ATOM 649 CG1 VAL A 40 -8.362 1.865 -1.362 1.00 0.00 C ATOM 650 CG2 VAL A 40 -7.469 4.029 -0.470 1.00 0.00 C ATOM 0 H VAL A 40 -4.381 2.599 -0.030 1.00 0.00 H new ATOM 0 HA VAL A 40 -6.988 1.718 0.997 1.00 0.00 H new ATOM 0 HB VAL A 40 -6.473 2.729 -1.831 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -8.896 2.423 -2.131 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -8.078 0.888 -1.753 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -9.008 1.734 -0.494 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -8.016 4.556 -1.251 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -8.090 3.957 0.423 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -6.556 4.576 -0.234 1.00 0.00 H new ATOM 660 N ILE A 41 -6.760 -0.498 -0.203 1.00 0.00 N ATOM 661 CA ILE A 41 -6.476 -1.846 -0.680 1.00 0.00 C ATOM 662 C ILE A 41 -7.709 -2.472 -1.323 1.00 0.00 C ATOM 663 O ILE A 41 -8.640 -2.884 -0.632 1.00 0.00 O ATOM 664 CB ILE A 41 -5.988 -2.757 0.462 1.00 0.00 C ATOM 665 CG1 ILE A 41 -4.659 -2.243 1.019 1.00 0.00 C ATOM 666 CG2 ILE A 41 -5.845 -4.190 -0.028 1.00 0.00 C ATOM 667 CD1 ILE A 41 -4.071 -3.131 2.094 1.00 0.00 C ATOM 0 H ILE A 41 -7.644 -0.405 0.298 1.00 0.00 H new ATOM 0 HA ILE A 41 -5.685 -1.757 -1.425 1.00 0.00 H new ATOM 0 HB ILE A 41 -6.727 -2.740 1.263 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -3.943 -2.152 0.202 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -4.807 -1.243 1.426 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -5.499 -4.822 0.790 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -6.810 -4.551 -0.383 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -5.123 -4.225 -0.844 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.130 -2.706 2.443 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.768 -3.202 2.929 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.891 -4.125 1.686 1.00 0.00 H new ATOM 679 N MET A 42 -7.707 -2.542 -2.650 1.00 0.00 N ATOM 680 CA MET A 42 -8.825 -3.121 -3.386 1.00 0.00 C ATOM 681 C MET A 42 -9.086 -4.556 -2.938 1.00 0.00 C ATOM 682 O MET A 42 -8.169 -5.376 -2.881 1.00 0.00 O ATOM 683 CB MET A 42 -8.546 -3.087 -4.890 1.00 0.00 C ATOM 684 CG MET A 42 -8.276 -1.691 -5.426 1.00 0.00 C ATOM 685 SD MET A 42 -9.788 -0.807 -5.855 1.00 0.00 S ATOM 686 CE MET A 42 -9.992 0.234 -4.412 1.00 0.00 C ATOM 0 H MET A 42 -6.944 -2.205 -3.237 1.00 0.00 H new ATOM 0 HA MET A 42 -9.713 -2.526 -3.175 1.00 0.00 H new ATOM 0 HB2 MET A 42 -7.688 -3.723 -5.106 1.00 0.00 H new ATOM 0 HB3 MET A 42 -9.399 -3.512 -5.419 1.00 0.00 H new ATOM 0 HG2 MET A 42 -7.725 -1.119 -4.679 1.00 0.00 H new ATOM 0 HG3 MET A 42 -7.638 -1.761 -6.307 1.00 0.00 H new ATOM 0 HE1 MET A 42 -11.054 0.364 -4.205 1.00 0.00 H new ATOM 0 HE2 MET A 42 -9.510 -0.235 -3.554 1.00 0.00 H new ATOM 0 HE3 MET A 42 -9.537 1.207 -4.598 1.00 0.00 H new ATOM 696 N LYS A 43 -10.341 -4.853 -2.621 1.00 0.00 N ATOM 697 CA LYS A 43 -10.724 -6.189 -2.179 1.00 0.00 C ATOM 698 C LYS A 43 -11.833 -6.756 -3.059 1.00 0.00 C ATOM 699 O LYS A 43 -12.439 -6.036 -3.852 1.00 0.00 O ATOM 700 CB LYS A 43 -11.183 -6.153 -0.720 1.00 0.00 C ATOM 701 CG LYS A 43 -10.050 -6.315 0.279 1.00 0.00 C ATOM 702 CD LYS A 43 -10.350 -5.597 1.583 1.00 0.00 C ATOM 703 CE LYS A 43 -9.073 -5.177 2.295 1.00 0.00 C ATOM 704 NZ LYS A 43 -9.357 -4.370 3.514 1.00 0.00 N ATOM 0 H LYS A 43 -11.112 -4.186 -2.662 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.852 -6.837 -2.263 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -11.690 -5.207 -0.531 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -11.914 -6.945 -0.558 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -9.886 -7.374 0.475 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -9.127 -5.923 -0.149 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -10.962 -4.718 1.383 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -10.933 -6.250 2.233 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -8.503 -6.064 2.571 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.451 -4.598 1.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -9.083 -3.381 3.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -10.373 -4.415 3.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -8.814 -4.749 4.316 1.00 0.00 H new ATOM 718 N ASP A 44 -12.095 -8.051 -2.912 1.00 0.00 N ATOM 719 CA ASP A 44 -13.134 -8.714 -3.692 1.00 0.00 C ATOM 720 C ASP A 44 -14.521 -8.267 -3.240 1.00 0.00 C ATOM 721 O ASP A 44 -14.676 -7.668 -2.176 1.00 0.00 O ATOM 722 CB ASP A 44 -13.006 -10.233 -3.562 1.00 0.00 C ATOM 723 CG ASP A 44 -13.994 -10.973 -4.443 1.00 0.00 C ATOM 724 OD1 ASP A 44 -14.128 -10.600 -5.627 1.00 0.00 O ATOM 725 OD2 ASP A 44 -14.632 -11.926 -3.948 1.00 0.00 O ATOM 0 H ASP A 44 -11.602 -8.662 -2.260 1.00 0.00 H new ATOM 0 HA ASP A 44 -13.005 -8.434 -4.737 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -11.992 -10.533 -3.826 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -13.164 -10.521 -2.523 1.00 0.00 H new ATOM 730 N LYS A 45 -15.526 -8.562 -4.057 1.00 0.00 N ATOM 731 CA LYS A 45 -16.901 -8.191 -3.743 1.00 0.00 C ATOM 732 C LYS A 45 -17.461 -9.071 -2.630 1.00 0.00 C ATOM 733 O LYS A 45 -17.920 -8.572 -1.602 1.00 0.00 O ATOM 734 CB LYS A 45 -17.780 -8.308 -4.991 1.00 0.00 C ATOM 735 CG LYS A 45 -19.238 -7.965 -4.741 1.00 0.00 C ATOM 736 CD LYS A 45 -20.059 -8.055 -6.017 1.00 0.00 C ATOM 737 CE LYS A 45 -21.462 -7.503 -5.818 1.00 0.00 C ATOM 738 NZ LYS A 45 -22.398 -8.540 -5.303 1.00 0.00 N ATOM 0 H LYS A 45 -15.414 -9.057 -4.942 1.00 0.00 H new ATOM 0 HA LYS A 45 -16.903 -7.156 -3.400 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -17.388 -7.648 -5.765 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -17.716 -9.325 -5.377 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -19.649 -8.644 -3.994 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -19.311 -6.958 -4.331 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -19.559 -7.502 -6.812 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -20.118 -9.094 -6.340 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -21.427 -6.666 -5.120 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -21.837 -7.113 -6.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -23.343 -8.124 -5.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -22.451 -9.327 -5.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -22.054 -8.894 -4.387 1.00 0.00 H new ATOM 752 N THR A 46 -17.419 -10.383 -2.840 1.00 0.00 N ATOM 753 CA THR A 46 -17.922 -11.331 -1.855 1.00 0.00 C ATOM 754 C THR A 46 -16.820 -11.760 -0.893 1.00 0.00 C ATOM 755 O THR A 46 -16.946 -11.606 0.322 1.00 0.00 O ATOM 756 CB THR A 46 -18.513 -12.583 -2.531 1.00 0.00 C ATOM 757 OG1 THR A 46 -19.510 -12.199 -3.485 1.00 0.00 O ATOM 758 CG2 THR A 46 -19.126 -13.517 -1.498 1.00 0.00 C ATOM 0 H THR A 46 -17.041 -10.813 -3.684 1.00 0.00 H new ATOM 0 HA THR A 46 -18.709 -10.822 -1.299 1.00 0.00 H new ATOM 0 HB THR A 46 -17.706 -13.110 -3.040 1.00 0.00 H new ATOM 0 HG1 THR A 46 -19.880 -13.000 -3.912 1.00 0.00 H new ATOM 0 HG21 THR A 46 -19.537 -14.394 -1.999 1.00 0.00 H new ATOM 0 HG22 THR A 46 -18.359 -13.830 -0.790 1.00 0.00 H new ATOM 0 HG23 THR A 46 -19.922 -12.997 -0.965 1.00 0.00 H new ATOM 766 N THR A 47 -15.737 -12.300 -1.444 1.00 0.00 N ATOM 767 CA THR A 47 -14.612 -12.752 -0.634 1.00 0.00 C ATOM 768 C THR A 47 -14.047 -11.613 0.206 1.00 0.00 C ATOM 769 O THR A 47 -13.545 -11.832 1.308 1.00 0.00 O ATOM 770 CB THR A 47 -13.488 -13.336 -1.510 1.00 0.00 C ATOM 771 OG1 THR A 47 -14.047 -13.978 -2.662 1.00 0.00 O ATOM 772 CG2 THR A 47 -12.651 -14.333 -0.724 1.00 0.00 C ATOM 0 H THR A 47 -15.615 -12.435 -2.448 1.00 0.00 H new ATOM 0 HA THR A 47 -14.991 -13.533 0.026 1.00 0.00 H new ATOM 0 HB THR A 47 -12.844 -12.516 -1.828 1.00 0.00 H new ATOM 0 HG1 THR A 47 -14.035 -13.357 -3.420 1.00 0.00 H new ATOM 0 HG21 THR A 47 -11.864 -14.732 -1.364 1.00 0.00 H new ATOM 0 HG22 THR A 47 -12.202 -13.834 0.135 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.286 -15.149 -0.379 1.00 0.00 H new ATOM 780 N ASN A 48 -14.132 -10.396 -0.321 1.00 0.00 N ATOM 781 CA ASN A 48 -13.628 -9.221 0.381 1.00 0.00 C ATOM 782 C ASN A 48 -12.156 -9.394 0.743 1.00 0.00 C ATOM 783 O ASN A 48 -11.729 -9.027 1.838 1.00 0.00 O ATOM 784 CB ASN A 48 -14.450 -8.967 1.647 1.00 0.00 C ATOM 785 CG ASN A 48 -15.926 -9.245 1.443 1.00 0.00 C ATOM 786 OD1 ASN A 48 -16.473 -10.155 2.241 1.00 0.00 O flip ATOM 787 ND2 ASN A 48 -16.568 -8.648 0.579 1.00 0.00 N flip ATOM 0 H ASN A 48 -14.545 -10.198 -1.232 1.00 0.00 H new ATOM 0 HA ASN A 48 -13.722 -8.362 -0.284 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -14.073 -9.595 2.454 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -14.318 -7.932 1.961 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -16.107 -7.956 -0.012 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -17.561 -8.845 0.454 1.00 0.00 H new ATOM 794 N GLN A 49 -11.386 -9.953 -0.185 1.00 0.00 N ATOM 795 CA GLN A 49 -9.962 -10.174 0.037 1.00 0.00 C ATOM 796 C GLN A 49 -9.125 -9.361 -0.946 1.00 0.00 C ATOM 797 O GLN A 49 -9.483 -9.225 -2.116 1.00 0.00 O ATOM 798 CB GLN A 49 -9.627 -11.660 -0.098 1.00 0.00 C ATOM 799 CG GLN A 49 -10.156 -12.509 1.047 1.00 0.00 C ATOM 800 CD GLN A 49 -9.421 -12.256 2.349 1.00 0.00 C ATOM 801 OE1 GLN A 49 -8.366 -12.839 2.603 1.00 0.00 O ATOM 802 NE2 GLN A 49 -9.975 -11.383 3.182 1.00 0.00 N ATOM 0 H GLN A 49 -11.724 -10.261 -1.097 1.00 0.00 H new ATOM 0 HA GLN A 49 -9.723 -9.846 1.049 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -10.038 -12.033 -1.036 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -8.545 -11.776 -0.156 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -11.217 -12.303 1.187 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -10.068 -13.563 0.783 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -10.850 -10.923 2.931 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.525 -11.172 4.073 1.00 0.00 H new ATOM 811 N SER A 50 -8.010 -8.823 -0.463 1.00 0.00 N ATOM 812 CA SER A 50 -7.125 -8.020 -1.299 1.00 0.00 C ATOM 813 C SER A 50 -6.768 -8.762 -2.583 1.00 0.00 C ATOM 814 O SER A 50 -5.865 -9.599 -2.598 1.00 0.00 O ATOM 815 CB SER A 50 -5.850 -7.663 -0.532 1.00 0.00 C ATOM 816 OG SER A 50 -6.138 -7.355 0.821 1.00 0.00 O ATOM 0 H SER A 50 -7.698 -8.928 0.502 1.00 0.00 H new ATOM 0 HA SER A 50 -7.651 -7.103 -1.565 1.00 0.00 H new ATOM 0 HB2 SER A 50 -5.149 -8.497 -0.577 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.363 -6.811 -1.006 1.00 0.00 H new ATOM 0 HG SER A 50 -5.302 -7.308 1.331 1.00 0.00 H new ATOM 822 N ARG A 51 -7.485 -8.451 -3.658 1.00 0.00 N ATOM 823 CA ARG A 51 -7.246 -9.089 -4.947 1.00 0.00 C ATOM 824 C ARG A 51 -5.753 -9.141 -5.259 1.00 0.00 C ATOM 825 O ARG A 51 -5.231 -10.176 -5.670 1.00 0.00 O ATOM 826 CB ARG A 51 -7.984 -8.337 -6.056 1.00 0.00 C ATOM 827 CG ARG A 51 -9.462 -8.681 -6.146 1.00 0.00 C ATOM 828 CD ARG A 51 -10.277 -7.506 -6.662 1.00 0.00 C ATOM 829 NE ARG A 51 -10.356 -7.493 -8.121 1.00 0.00 N ATOM 830 CZ ARG A 51 -11.276 -6.819 -8.801 1.00 0.00 C ATOM 831 NH1 ARG A 51 -12.191 -6.105 -8.158 1.00 0.00 N ATOM 832 NH2 ARG A 51 -11.283 -6.856 -10.127 1.00 0.00 N ATOM 0 H ARG A 51 -8.236 -7.761 -3.662 1.00 0.00 H new ATOM 0 HA ARG A 51 -7.625 -10.110 -4.895 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -7.879 -7.265 -5.889 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -7.509 -8.559 -7.012 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -9.598 -9.537 -6.807 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -9.829 -8.976 -5.163 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -11.283 -7.552 -6.245 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -9.830 -6.574 -6.315 1.00 0.00 H new ATOM 0 HE ARG A 51 -9.667 -8.031 -8.646 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -12.189 -6.073 -7.139 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -12.896 -5.588 -8.683 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -10.581 -7.403 -10.626 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -11.990 -6.338 -10.648 1.00 0.00 H new ATOM 846 N GLY A 52 -5.072 -8.016 -5.061 1.00 0.00 N ATOM 847 CA GLY A 52 -3.647 -7.955 -5.327 1.00 0.00 C ATOM 848 C GLY A 52 -3.210 -6.597 -5.839 1.00 0.00 C ATOM 849 O GLY A 52 -2.310 -6.500 -6.673 1.00 0.00 O ATOM 0 H GLY A 52 -5.482 -7.146 -4.721 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -3.100 -8.189 -4.414 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -3.384 -8.718 -6.060 1.00 0.00 H new ATOM 853 N PHE A 53 -3.851 -5.545 -5.341 1.00 0.00 N ATOM 854 CA PHE A 53 -3.525 -4.185 -5.756 1.00 0.00 C ATOM 855 C PHE A 53 -4.265 -3.163 -4.898 1.00 0.00 C ATOM 856 O PHE A 53 -5.324 -3.452 -4.343 1.00 0.00 O ATOM 857 CB PHE A 53 -3.879 -3.981 -7.231 1.00 0.00 C ATOM 858 CG PHE A 53 -5.317 -4.275 -7.549 1.00 0.00 C ATOM 859 CD1 PHE A 53 -5.739 -5.575 -7.774 1.00 0.00 C ATOM 860 CD2 PHE A 53 -6.248 -3.251 -7.621 1.00 0.00 C ATOM 861 CE1 PHE A 53 -7.061 -5.848 -8.068 1.00 0.00 C ATOM 862 CE2 PHE A 53 -7.572 -3.518 -7.914 1.00 0.00 C ATOM 863 CZ PHE A 53 -7.979 -4.819 -8.137 1.00 0.00 C ATOM 0 H PHE A 53 -4.599 -5.608 -4.650 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.453 -4.038 -5.623 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.657 -2.951 -7.511 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.242 -4.621 -7.841 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -5.026 -6.385 -7.719 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -5.935 -2.232 -7.446 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -7.376 -6.866 -8.244 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -8.287 -2.711 -7.969 1.00 0.00 H new ATOM 0 HZ PHE A 53 -9.013 -5.031 -8.365 1.00 0.00 H new ATOM 873 N GLY A 54 -3.697 -1.965 -4.793 1.00 0.00 N ATOM 874 CA GLY A 54 -4.314 -0.918 -4.001 1.00 0.00 C ATOM 875 C GLY A 54 -3.800 0.462 -4.362 1.00 0.00 C ATOM 876 O GLY A 54 -3.448 0.719 -5.513 1.00 0.00 O ATOM 0 H GLY A 54 -2.820 -1.702 -5.243 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.394 -0.948 -4.143 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.126 -1.107 -2.944 1.00 0.00 H new ATOM 880 N PHE A 55 -3.758 1.352 -3.376 1.00 0.00 N ATOM 881 CA PHE A 55 -3.286 2.714 -3.596 1.00 0.00 C ATOM 882 C PHE A 55 -2.723 3.309 -2.309 1.00 0.00 C ATOM 883 O PHE A 55 -3.056 2.867 -1.209 1.00 0.00 O ATOM 884 CB PHE A 55 -4.424 3.592 -4.122 1.00 0.00 C ATOM 885 CG PHE A 55 -4.960 3.146 -5.452 1.00 0.00 C ATOM 886 CD1 PHE A 55 -5.966 2.197 -5.526 1.00 0.00 C ATOM 887 CD2 PHE A 55 -4.457 3.677 -6.630 1.00 0.00 C ATOM 888 CE1 PHE A 55 -6.460 1.784 -6.749 1.00 0.00 C ATOM 889 CE2 PHE A 55 -4.947 3.268 -7.856 1.00 0.00 C ATOM 890 CZ PHE A 55 -5.951 2.321 -7.915 1.00 0.00 C ATOM 0 H PHE A 55 -4.045 1.155 -2.417 1.00 0.00 H new ATOM 0 HA PHE A 55 -2.489 2.680 -4.339 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -5.236 3.595 -3.395 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -4.070 4.619 -4.208 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -6.369 1.775 -4.617 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.673 4.419 -6.589 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -7.243 1.042 -6.793 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -4.546 3.688 -8.766 1.00 0.00 H new ATOM 0 HZ PHE A 55 -6.337 2.001 -8.871 1.00 0.00 H new ATOM 900 N VAL A 56 -1.866 4.315 -2.454 1.00 0.00 N ATOM 901 CA VAL A 56 -1.256 4.972 -1.305 1.00 0.00 C ATOM 902 C VAL A 56 -0.958 6.437 -1.603 1.00 0.00 C ATOM 903 O VAL A 56 -0.220 6.755 -2.536 1.00 0.00 O ATOM 904 CB VAL A 56 0.048 4.269 -0.884 1.00 0.00 C ATOM 905 CG1 VAL A 56 0.704 5.009 0.273 1.00 0.00 C ATOM 906 CG2 VAL A 56 -0.224 2.819 -0.514 1.00 0.00 C ATOM 0 H VAL A 56 -1.579 4.693 -3.357 1.00 0.00 H new ATOM 0 HA VAL A 56 -1.974 4.910 -0.487 1.00 0.00 H new ATOM 0 HB VAL A 56 0.736 4.281 -1.729 1.00 0.00 H new ATOM 0 HG11 VAL A 56 1.624 4.498 0.557 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.935 6.030 -0.032 1.00 0.00 H new ATOM 0 HG13 VAL A 56 0.023 5.030 1.124 1.00 0.00 H new ATOM 0 HG21 VAL A 56 0.708 2.338 -0.219 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.930 2.781 0.316 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.646 2.297 -1.373 1.00 0.00 H new ATOM 916 N LYS A 57 -1.535 7.327 -0.804 1.00 0.00 N ATOM 917 CA LYS A 57 -1.331 8.760 -0.980 1.00 0.00 C ATOM 918 C LYS A 57 -0.152 9.249 -0.144 1.00 0.00 C ATOM 919 O LYS A 57 0.082 8.761 0.962 1.00 0.00 O ATOM 920 CB LYS A 57 -2.597 9.528 -0.593 1.00 0.00 C ATOM 921 CG LYS A 57 -2.767 10.838 -1.343 1.00 0.00 C ATOM 922 CD LYS A 57 -3.819 11.721 -0.692 1.00 0.00 C ATOM 923 CE LYS A 57 -3.624 13.184 -1.060 1.00 0.00 C ATOM 924 NZ LYS A 57 -4.390 14.089 -0.160 1.00 0.00 N ATOM 0 H LYS A 57 -2.149 7.081 -0.027 1.00 0.00 H new ATOM 0 HA LYS A 57 -1.109 8.943 -2.031 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.466 8.897 -0.779 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -2.575 9.732 0.477 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -1.815 11.367 -1.373 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -3.051 10.633 -2.375 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -4.812 11.396 -1.003 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.771 11.608 0.391 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.564 13.433 -1.009 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -3.940 13.344 -2.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -4.231 15.077 -0.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -5.404 13.869 -0.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -4.071 13.955 0.821 1.00 0.00 H new ATOM 938 N PHE A 58 0.587 10.215 -0.678 1.00 0.00 N ATOM 939 CA PHE A 58 1.741 10.769 0.019 1.00 0.00 C ATOM 940 C PHE A 58 1.614 12.283 0.163 1.00 0.00 C ATOM 941 O PHE A 58 1.407 12.997 -0.819 1.00 0.00 O ATOM 942 CB PHE A 58 3.030 10.423 -0.728 1.00 0.00 C ATOM 943 CG PHE A 58 3.507 9.020 -0.483 1.00 0.00 C ATOM 944 CD1 PHE A 58 4.307 8.727 0.610 1.00 0.00 C ATOM 945 CD2 PHE A 58 3.155 7.994 -1.345 1.00 0.00 C ATOM 946 CE1 PHE A 58 4.748 7.437 0.837 1.00 0.00 C ATOM 947 CE2 PHE A 58 3.592 6.702 -1.122 1.00 0.00 C ATOM 948 CZ PHE A 58 4.389 6.423 -0.029 1.00 0.00 C ATOM 0 H PHE A 58 0.407 10.631 -1.592 1.00 0.00 H new ATOM 0 HA PHE A 58 1.778 10.328 1.015 1.00 0.00 H new ATOM 0 HB2 PHE A 58 2.869 10.562 -1.797 1.00 0.00 H new ATOM 0 HB3 PHE A 58 3.812 11.121 -0.430 1.00 0.00 H new ATOM 0 HD1 PHE A 58 4.589 9.516 1.292 1.00 0.00 H new ATOM 0 HD2 PHE A 58 2.532 8.206 -2.201 1.00 0.00 H new ATOM 0 HE1 PHE A 58 5.373 7.222 1.691 1.00 0.00 H new ATOM 0 HE2 PHE A 58 3.311 5.911 -1.802 1.00 0.00 H new ATOM 0 HZ PHE A 58 4.731 5.414 0.148 1.00 0.00 H new ATOM 958 N LYS A 59 1.740 12.767 1.394 1.00 0.00 N ATOM 959 CA LYS A 59 1.640 14.196 1.669 1.00 0.00 C ATOM 960 C LYS A 59 2.292 15.011 0.556 1.00 0.00 C ATOM 961 O LYS A 59 1.767 16.045 0.143 1.00 0.00 O ATOM 962 CB LYS A 59 2.300 14.525 3.010 1.00 0.00 C ATOM 963 CG LYS A 59 1.971 15.916 3.524 1.00 0.00 C ATOM 964 CD LYS A 59 2.062 15.987 5.039 1.00 0.00 C ATOM 965 CE LYS A 59 2.202 17.422 5.523 1.00 0.00 C ATOM 966 NZ LYS A 59 2.813 17.493 6.879 1.00 0.00 N ATOM 0 H LYS A 59 1.912 12.190 2.218 1.00 0.00 H new ATOM 0 HA LYS A 59 0.583 14.459 1.717 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.986 13.789 3.750 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.381 14.431 2.906 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.657 16.639 3.083 1.00 0.00 H new ATOM 0 HG3 LYS A 59 0.966 16.194 3.206 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.171 15.539 5.479 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.916 15.402 5.381 1.00 0.00 H new ATOM 0 HE2 LYS A 59 2.815 17.985 4.819 1.00 0.00 H new ATOM 0 HE3 LYS A 59 1.221 17.896 5.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.891 18.488 7.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 2.215 16.978 7.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.760 17.063 6.856 1.00 0.00 H new ATOM 980 N ASP A 60 3.435 14.537 0.074 1.00 0.00 N ATOM 981 CA ASP A 60 4.157 15.221 -0.993 1.00 0.00 C ATOM 982 C ASP A 60 4.407 14.281 -2.168 1.00 0.00 C ATOM 983 O ASP A 60 4.675 13.091 -1.997 1.00 0.00 O ATOM 984 CB ASP A 60 5.486 15.768 -0.470 1.00 0.00 C ATOM 985 CG ASP A 60 5.362 17.185 0.056 1.00 0.00 C ATOM 986 OD1 ASP A 60 4.499 17.421 0.928 1.00 0.00 O ATOM 987 OD2 ASP A 60 6.127 18.057 -0.404 1.00 0.00 O ATOM 0 H ASP A 60 3.882 13.682 0.405 1.00 0.00 H new ATOM 0 HA ASP A 60 3.543 16.052 -1.339 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.855 15.120 0.325 1.00 0.00 H new ATOM 0 HB3 ASP A 60 6.226 15.744 -1.270 1.00 0.00 H new ATOM 992 N PRO A 61 4.318 14.825 -3.391 1.00 0.00 N ATOM 993 CA PRO A 61 4.531 14.052 -4.618 1.00 0.00 C ATOM 994 C PRO A 61 5.988 13.643 -4.800 1.00 0.00 C ATOM 995 O PRO A 61 6.349 13.029 -5.803 1.00 0.00 O ATOM 996 CB PRO A 61 4.105 15.021 -5.725 1.00 0.00 C ATOM 997 CG PRO A 61 4.297 16.376 -5.137 1.00 0.00 C ATOM 998 CD PRO A 61 4.002 16.236 -3.669 1.00 0.00 C ATOM 0 HA PRO A 61 3.972 13.116 -4.613 1.00 0.00 H new ATOM 0 HB2 PRO A 61 4.711 14.889 -6.621 1.00 0.00 H new ATOM 0 HB3 PRO A 61 3.067 14.859 -6.015 1.00 0.00 H new ATOM 0 HG2 PRO A 61 5.315 16.731 -5.298 1.00 0.00 H new ATOM 0 HG3 PRO A 61 3.629 17.101 -5.602 1.00 0.00 H new ATOM 0 HD2 PRO A 61 4.614 16.910 -3.070 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.961 16.466 -3.445 1.00 0.00 H new ATOM 1006 N ASN A 62 6.821 13.987 -3.824 1.00 0.00 N ATOM 1007 CA ASN A 62 8.240 13.655 -3.877 1.00 0.00 C ATOM 1008 C ASN A 62 8.497 12.270 -3.291 1.00 0.00 C ATOM 1009 O ASN A 62 9.431 11.577 -3.696 1.00 0.00 O ATOM 1010 CB ASN A 62 9.059 14.702 -3.118 1.00 0.00 C ATOM 1011 CG ASN A 62 8.483 16.098 -3.257 1.00 0.00 C ATOM 1012 OD1 ASN A 62 8.132 16.707 -2.130 1.00 0.00 O flip ATOM 1013 ND2 ASN A 62 8.355 16.622 -4.363 1.00 0.00 N flip ATOM 0 H ASN A 62 6.538 14.496 -2.986 1.00 0.00 H new ATOM 0 HA ASN A 62 8.548 13.651 -4.923 1.00 0.00 H new ATOM 0 HB2 ASN A 62 9.100 14.432 -2.063 1.00 0.00 H new ATOM 0 HB3 ASN A 62 10.084 14.696 -3.489 1.00 0.00 H new ATOM 0 HD21 ASN A 62 8.638 16.117 -5.203 1.00 0.00 H new ATOM 0 HD22 ASN A 62 7.966 17.562 -4.440 1.00 0.00 H new ATOM 1020 N CYS A 63 7.663 11.874 -2.336 1.00 0.00 N ATOM 1021 CA CYS A 63 7.799 10.571 -1.694 1.00 0.00 C ATOM 1022 C CYS A 63 7.666 9.445 -2.714 1.00 0.00 C ATOM 1023 O CYS A 63 8.385 8.448 -2.651 1.00 0.00 O ATOM 1024 CB CYS A 63 6.747 10.408 -0.596 1.00 0.00 C ATOM 1025 SG CYS A 63 6.812 11.683 0.685 1.00 0.00 S ATOM 0 H CYS A 63 6.886 12.436 -1.989 1.00 0.00 H new ATOM 0 HA CYS A 63 8.792 10.516 -1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 63 5.757 10.417 -1.052 1.00 0.00 H new ATOM 0 HB3 CYS A 63 6.874 9.432 -0.128 1.00 0.00 H new ATOM 0 HG CYS A 63 5.762 11.588 1.445 1.00 0.00 H new ATOM 1031 N VAL A 64 6.741 9.611 -3.654 1.00 0.00 N ATOM 1032 CA VAL A 64 6.512 8.609 -4.688 1.00 0.00 C ATOM 1033 C VAL A 64 7.825 8.171 -5.327 1.00 0.00 C ATOM 1034 O VAL A 64 8.134 6.982 -5.382 1.00 0.00 O ATOM 1035 CB VAL A 64 5.571 9.139 -5.785 1.00 0.00 C ATOM 1036 CG1 VAL A 64 5.312 8.066 -6.831 1.00 0.00 C ATOM 1037 CG2 VAL A 64 4.265 9.627 -5.176 1.00 0.00 C ATOM 0 H VAL A 64 6.138 10.431 -3.721 1.00 0.00 H new ATOM 0 HA VAL A 64 6.044 7.753 -4.202 1.00 0.00 H new ATOM 0 HB VAL A 64 6.054 9.983 -6.277 1.00 0.00 H new ATOM 0 HG11 VAL A 64 4.645 8.459 -7.598 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.256 7.769 -7.288 1.00 0.00 H new ATOM 0 HG13 VAL A 64 4.850 7.200 -6.357 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.612 9.998 -5.966 1.00 0.00 H new ATOM 0 HG22 VAL A 64 3.775 8.803 -4.657 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.471 10.430 -4.468 1.00 0.00 H new ATOM 1047 N GLY A 65 8.595 9.142 -5.810 1.00 0.00 N ATOM 1048 CA GLY A 65 9.866 8.836 -6.440 1.00 0.00 C ATOM 1049 C GLY A 65 10.778 8.025 -5.542 1.00 0.00 C ATOM 1050 O GLY A 65 11.229 6.942 -5.916 1.00 0.00 O ATOM 0 H GLY A 65 8.361 10.134 -5.776 1.00 0.00 H new ATOM 0 HA2 GLY A 65 9.687 8.285 -7.363 1.00 0.00 H new ATOM 0 HA3 GLY A 65 10.365 9.765 -6.715 1.00 0.00 H new ATOM 1054 N THR A 66 11.053 8.549 -4.351 1.00 0.00 N ATOM 1055 CA THR A 66 11.920 7.868 -3.398 1.00 0.00 C ATOM 1056 C THR A 66 11.600 6.379 -3.331 1.00 0.00 C ATOM 1057 O THR A 66 12.501 5.540 -3.322 1.00 0.00 O ATOM 1058 CB THR A 66 11.789 8.474 -1.988 1.00 0.00 C ATOM 1059 OG1 THR A 66 12.210 9.843 -2.002 1.00 0.00 O ATOM 1060 CG2 THR A 66 12.622 7.692 -0.983 1.00 0.00 C ATOM 0 H THR A 66 10.687 9.443 -4.024 1.00 0.00 H new ATOM 0 HA THR A 66 12.943 8.001 -3.749 1.00 0.00 H new ATOM 0 HB THR A 66 10.742 8.419 -1.689 1.00 0.00 H new ATOM 0 HG1 THR A 66 12.122 10.222 -1.102 1.00 0.00 H new ATOM 0 HG21 THR A 66 12.514 8.139 0.005 1.00 0.00 H new ATOM 0 HG22 THR A 66 12.280 6.658 -0.953 1.00 0.00 H new ATOM 0 HG23 THR A 66 13.670 7.719 -1.280 1.00 0.00 H new ATOM 1068 N VAL A 67 10.311 6.057 -3.283 1.00 0.00 N ATOM 1069 CA VAL A 67 9.872 4.668 -3.219 1.00 0.00 C ATOM 1070 C VAL A 67 10.061 3.969 -4.560 1.00 0.00 C ATOM 1071 O VAL A 67 10.518 2.827 -4.619 1.00 0.00 O ATOM 1072 CB VAL A 67 8.393 4.565 -2.802 1.00 0.00 C ATOM 1073 CG1 VAL A 67 7.954 3.110 -2.746 1.00 0.00 C ATOM 1074 CG2 VAL A 67 8.169 5.250 -1.463 1.00 0.00 C ATOM 0 H VAL A 67 9.553 6.739 -3.287 1.00 0.00 H new ATOM 0 HA VAL A 67 10.489 4.176 -2.467 1.00 0.00 H new ATOM 0 HB VAL A 67 7.786 5.074 -3.551 1.00 0.00 H new ATOM 0 HG11 VAL A 67 6.906 3.057 -2.450 1.00 0.00 H new ATOM 0 HG12 VAL A 67 8.076 2.655 -3.729 1.00 0.00 H new ATOM 0 HG13 VAL A 67 8.564 2.574 -2.019 1.00 0.00 H new ATOM 0 HG21 VAL A 67 7.119 5.168 -1.183 1.00 0.00 H new ATOM 0 HG22 VAL A 67 8.786 4.772 -0.702 1.00 0.00 H new ATOM 0 HG23 VAL A 67 8.442 6.302 -1.542 1.00 0.00 H new ATOM 1084 N LEU A 68 9.706 4.662 -5.637 1.00 0.00 N ATOM 1085 CA LEU A 68 9.837 4.108 -6.980 1.00 0.00 C ATOM 1086 C LEU A 68 11.253 3.598 -7.224 1.00 0.00 C ATOM 1087 O LEU A 68 11.447 2.495 -7.735 1.00 0.00 O ATOM 1088 CB LEU A 68 9.476 5.165 -8.026 1.00 0.00 C ATOM 1089 CG LEU A 68 7.991 5.506 -8.151 1.00 0.00 C ATOM 1090 CD1 LEU A 68 7.784 6.631 -9.154 1.00 0.00 C ATOM 1091 CD2 LEU A 68 7.193 4.275 -8.557 1.00 0.00 C ATOM 0 H LEU A 68 9.326 5.608 -5.606 1.00 0.00 H new ATOM 0 HA LEU A 68 9.148 3.268 -7.068 1.00 0.00 H new ATOM 0 HB2 LEU A 68 10.020 6.080 -7.791 1.00 0.00 H new ATOM 0 HB3 LEU A 68 9.833 4.823 -8.997 1.00 0.00 H new ATOM 0 HG LEU A 68 7.633 5.843 -7.178 1.00 0.00 H new ATOM 0 HD11 LEU A 68 6.721 6.860 -9.230 1.00 0.00 H new ATOM 0 HD12 LEU A 68 8.324 7.518 -8.822 1.00 0.00 H new ATOM 0 HD13 LEU A 68 8.159 6.322 -10.130 1.00 0.00 H new ATOM 0 HD21 LEU A 68 6.138 4.537 -8.641 1.00 0.00 H new ATOM 0 HD22 LEU A 68 7.554 3.908 -9.518 1.00 0.00 H new ATOM 0 HD23 LEU A 68 7.315 3.497 -7.803 1.00 0.00 H new ATOM 1103 N ALA A 69 12.240 4.407 -6.853 1.00 0.00 N ATOM 1104 CA ALA A 69 13.639 4.036 -7.027 1.00 0.00 C ATOM 1105 C ALA A 69 14.015 2.871 -6.117 1.00 0.00 C ATOM 1106 O ALA A 69 14.923 2.099 -6.425 1.00 0.00 O ATOM 1107 CB ALA A 69 14.540 5.231 -6.756 1.00 0.00 C ATOM 0 H ALA A 69 12.096 5.324 -6.430 1.00 0.00 H new ATOM 0 HA ALA A 69 13.779 3.717 -8.060 1.00 0.00 H new ATOM 0 HB1 ALA A 69 15.582 4.939 -6.890 1.00 0.00 H new ATOM 0 HB2 ALA A 69 14.297 6.035 -7.450 1.00 0.00 H new ATOM 0 HB3 ALA A 69 14.388 5.576 -5.733 1.00 0.00 H new ATOM 1113 N SER A 70 13.311 2.750 -4.997 1.00 0.00 N ATOM 1114 CA SER A 70 13.574 1.682 -4.040 1.00 0.00 C ATOM 1115 C SER A 70 13.178 0.326 -4.617 1.00 0.00 C ATOM 1116 O SER A 70 13.619 -0.718 -4.137 1.00 0.00 O ATOM 1117 CB SER A 70 12.814 1.936 -2.737 1.00 0.00 C ATOM 1118 OG SER A 70 13.437 1.280 -1.646 1.00 0.00 O ATOM 0 H SER A 70 12.554 3.379 -4.730 1.00 0.00 H new ATOM 0 HA SER A 70 14.644 1.671 -3.831 1.00 0.00 H new ATOM 0 HB2 SER A 70 12.768 3.008 -2.543 1.00 0.00 H new ATOM 0 HB3 SER A 70 11.787 1.586 -2.837 1.00 0.00 H new ATOM 0 HG SER A 70 13.755 0.399 -1.933 1.00 0.00 H new ATOM 1124 N ARG A 71 12.342 0.351 -5.650 1.00 0.00 N ATOM 1125 CA ARG A 71 11.884 -0.875 -6.292 1.00 0.00 C ATOM 1126 C ARG A 71 13.062 -1.786 -6.626 1.00 0.00 C ATOM 1127 O ARG A 71 14.199 -1.340 -6.785 1.00 0.00 O ATOM 1128 CB ARG A 71 11.103 -0.548 -7.566 1.00 0.00 C ATOM 1129 CG ARG A 71 9.654 -0.166 -7.310 1.00 0.00 C ATOM 1130 CD ARG A 71 9.015 0.452 -8.543 1.00 0.00 C ATOM 1131 NE ARG A 71 8.975 -0.481 -9.666 1.00 0.00 N ATOM 1132 CZ ARG A 71 8.821 -0.104 -10.930 1.00 0.00 C ATOM 1133 NH1 ARG A 71 8.693 1.181 -11.232 1.00 0.00 N ATOM 1134 NH2 ARG A 71 8.796 -1.013 -11.896 1.00 0.00 N ATOM 0 H ARG A 71 11.968 1.207 -6.060 1.00 0.00 H new ATOM 0 HA ARG A 71 11.228 -1.397 -5.595 1.00 0.00 H new ATOM 0 HB2 ARG A 71 11.599 0.271 -8.086 1.00 0.00 H new ATOM 0 HB3 ARG A 71 11.130 -1.411 -8.231 1.00 0.00 H new ATOM 0 HG2 ARG A 71 9.091 -1.050 -7.011 1.00 0.00 H new ATOM 0 HG3 ARG A 71 9.604 0.539 -6.480 1.00 0.00 H new ATOM 0 HD2 ARG A 71 8.002 0.774 -8.303 1.00 0.00 H new ATOM 0 HD3 ARG A 71 9.572 1.343 -8.832 1.00 0.00 H new ATOM 0 HE ARG A 71 9.071 -1.477 -9.469 1.00 0.00 H new ATOM 0 HH11 ARG A 71 8.713 1.883 -10.492 1.00 0.00 H new ATOM 0 HH12 ARG A 71 8.575 1.467 -12.204 1.00 0.00 H new ATOM 0 HH21 ARG A 71 8.895 -2.002 -11.668 1.00 0.00 H new ATOM 0 HH22 ARG A 71 8.678 -0.723 -12.867 1.00 0.00 H new ATOM 1148 N PRO A 72 12.786 -3.094 -6.734 1.00 0.00 N ATOM 1149 CA PRO A 72 11.438 -3.637 -6.547 1.00 0.00 C ATOM 1150 C PRO A 72 10.979 -3.561 -5.095 1.00 0.00 C ATOM 1151 O PRO A 72 11.694 -3.048 -4.233 1.00 0.00 O ATOM 1152 CB PRO A 72 11.578 -5.097 -6.987 1.00 0.00 C ATOM 1153 CG PRO A 72 13.018 -5.418 -6.778 1.00 0.00 C ATOM 1154 CD PRO A 72 13.770 -4.144 -7.048 1.00 0.00 C ATOM 0 HA PRO A 72 10.692 -3.077 -7.111 1.00 0.00 H new ATOM 0 HB2 PRO A 72 10.937 -5.752 -6.397 1.00 0.00 H new ATOM 0 HB3 PRO A 72 11.291 -5.225 -8.031 1.00 0.00 H new ATOM 0 HG2 PRO A 72 13.196 -5.768 -5.761 1.00 0.00 H new ATOM 0 HG3 PRO A 72 13.342 -6.212 -7.450 1.00 0.00 H new ATOM 0 HD2 PRO A 72 14.659 -4.062 -6.422 1.00 0.00 H new ATOM 0 HD3 PRO A 72 14.103 -4.086 -8.084 1.00 0.00 H new ATOM 1162 N HIS A 73 9.781 -4.074 -4.829 1.00 0.00 N ATOM 1163 CA HIS A 73 9.228 -4.064 -3.480 1.00 0.00 C ATOM 1164 C HIS A 73 8.632 -5.424 -3.128 1.00 0.00 C ATOM 1165 O HIS A 73 8.315 -6.223 -4.010 1.00 0.00 O ATOM 1166 CB HIS A 73 8.159 -2.978 -3.352 1.00 0.00 C ATOM 1167 CG HIS A 73 8.721 -1.612 -3.103 1.00 0.00 C ATOM 1168 ND1 HIS A 73 8.784 -1.041 -1.850 1.00 0.00 N ATOM 1169 CD2 HIS A 73 9.249 -0.703 -3.956 1.00 0.00 C ATOM 1170 CE1 HIS A 73 9.324 0.161 -1.942 1.00 0.00 C ATOM 1171 NE2 HIS A 73 9.616 0.390 -3.210 1.00 0.00 N ATOM 0 H HIS A 73 9.176 -4.501 -5.530 1.00 0.00 H new ATOM 0 HA HIS A 73 10.038 -3.850 -2.783 1.00 0.00 H new ATOM 0 HB2 HIS A 73 7.564 -2.956 -4.265 1.00 0.00 H new ATOM 0 HB3 HIS A 73 7.484 -3.238 -2.537 1.00 0.00 H new ATOM 0 HD2 HIS A 73 9.361 -0.816 -5.024 1.00 0.00 H new ATOM 0 HE1 HIS A 73 9.497 0.841 -1.121 1.00 0.00 H new ATOM 0 HE2 HIS A 73 10.044 1.240 -3.575 1.00 0.00 H new ATOM 1180 N THR A 74 8.483 -5.682 -1.832 1.00 0.00 N ATOM 1181 CA THR A 74 7.928 -6.945 -1.363 1.00 0.00 C ATOM 1182 C THR A 74 7.468 -6.839 0.087 1.00 0.00 C ATOM 1183 O THR A 74 8.285 -6.804 1.007 1.00 0.00 O ATOM 1184 CB THR A 74 8.954 -8.088 -1.481 1.00 0.00 C ATOM 1185 OG1 THR A 74 9.483 -8.135 -2.811 1.00 0.00 O ATOM 1186 CG2 THR A 74 8.316 -9.426 -1.136 1.00 0.00 C ATOM 0 H THR A 74 8.739 -5.032 -1.089 1.00 0.00 H new ATOM 0 HA THR A 74 7.071 -7.168 -1.998 1.00 0.00 H new ATOM 0 HB THR A 74 9.762 -7.896 -0.775 1.00 0.00 H new ATOM 0 HG1 THR A 74 8.848 -7.718 -3.430 1.00 0.00 H new ATOM 0 HG21 THR A 74 9.060 -10.218 -1.226 1.00 0.00 H new ATOM 0 HG22 THR A 74 7.940 -9.397 -0.113 1.00 0.00 H new ATOM 0 HG23 THR A 74 7.491 -9.623 -1.821 1.00 0.00 H new ATOM 1194 N LEU A 75 6.155 -6.788 0.283 1.00 0.00 N ATOM 1195 CA LEU A 75 5.585 -6.687 1.622 1.00 0.00 C ATOM 1196 C LEU A 75 4.745 -7.917 1.951 1.00 0.00 C ATOM 1197 O LEU A 75 4.235 -8.590 1.056 1.00 0.00 O ATOM 1198 CB LEU A 75 4.730 -5.424 1.740 1.00 0.00 C ATOM 1199 CG LEU A 75 3.783 -5.364 2.939 1.00 0.00 C ATOM 1200 CD1 LEU A 75 4.557 -5.075 4.216 1.00 0.00 C ATOM 1201 CD2 LEU A 75 2.706 -4.312 2.716 1.00 0.00 C ATOM 0 H LEU A 75 5.465 -6.815 -0.468 1.00 0.00 H new ATOM 0 HA LEU A 75 6.406 -6.630 2.336 1.00 0.00 H new ATOM 0 HB2 LEU A 75 5.395 -4.562 1.785 1.00 0.00 H new ATOM 0 HB3 LEU A 75 4.139 -5.323 0.830 1.00 0.00 H new ATOM 0 HG LEU A 75 3.298 -6.335 3.044 1.00 0.00 H new ATOM 0 HD11 LEU A 75 3.867 -5.036 5.059 1.00 0.00 H new ATOM 0 HD12 LEU A 75 5.290 -5.864 4.384 1.00 0.00 H new ATOM 0 HD13 LEU A 75 5.070 -4.118 4.122 1.00 0.00 H new ATOM 0 HD21 LEU A 75 2.041 -4.283 3.579 1.00 0.00 H new ATOM 0 HD22 LEU A 75 3.173 -3.336 2.585 1.00 0.00 H new ATOM 0 HD23 LEU A 75 2.132 -4.563 1.824 1.00 0.00 H new ATOM 1213 N ASP A 76 4.603 -8.202 3.241 1.00 0.00 N ATOM 1214 CA ASP A 76 3.821 -9.349 3.689 1.00 0.00 C ATOM 1215 C ASP A 76 4.117 -10.576 2.832 1.00 0.00 C ATOM 1216 O ASP A 76 3.207 -11.198 2.286 1.00 0.00 O ATOM 1217 CB ASP A 76 2.327 -9.025 3.640 1.00 0.00 C ATOM 1218 CG ASP A 76 1.829 -8.394 4.925 1.00 0.00 C ATOM 1219 OD1 ASP A 76 1.786 -9.100 5.955 1.00 0.00 O ATOM 1220 OD2 ASP A 76 1.483 -7.195 4.902 1.00 0.00 O ATOM 0 H ASP A 76 5.019 -7.655 3.995 1.00 0.00 H new ATOM 0 HA ASP A 76 4.103 -9.571 4.718 1.00 0.00 H new ATOM 0 HB2 ASP A 76 2.132 -8.349 2.807 1.00 0.00 H new ATOM 0 HB3 ASP A 76 1.766 -9.939 3.446 1.00 0.00 H new ATOM 1225 N GLY A 77 5.397 -10.918 2.718 1.00 0.00 N ATOM 1226 CA GLY A 77 5.789 -12.068 1.925 1.00 0.00 C ATOM 1227 C GLY A 77 5.113 -12.096 0.569 1.00 0.00 C ATOM 1228 O GLY A 77 4.792 -13.165 0.050 1.00 0.00 O ATOM 0 H GLY A 77 6.169 -10.419 3.161 1.00 0.00 H new ATOM 0 HA2 GLY A 77 6.870 -12.059 1.788 1.00 0.00 H new ATOM 0 HA3 GLY A 77 5.544 -12.981 2.468 1.00 0.00 H new ATOM 1232 N ARG A 78 4.894 -10.917 -0.006 1.00 0.00 N ATOM 1233 CA ARG A 78 4.248 -10.811 -1.309 1.00 0.00 C ATOM 1234 C ARG A 78 4.987 -9.819 -2.202 1.00 0.00 C ATOM 1235 O ARG A 78 5.222 -8.675 -1.814 1.00 0.00 O ATOM 1236 CB ARG A 78 2.790 -10.379 -1.145 1.00 0.00 C ATOM 1237 CG ARG A 78 2.094 -10.072 -2.461 1.00 0.00 C ATOM 1238 CD ARG A 78 1.640 -11.343 -3.160 1.00 0.00 C ATOM 1239 NE ARG A 78 1.317 -11.110 -4.565 1.00 0.00 N ATOM 1240 CZ ARG A 78 1.345 -12.059 -5.494 1.00 0.00 C ATOM 1241 NH1 ARG A 78 1.680 -13.300 -5.168 1.00 0.00 N ATOM 1242 NH2 ARG A 78 1.038 -11.768 -6.752 1.00 0.00 N ATOM 0 H ARG A 78 5.154 -10.023 0.410 1.00 0.00 H new ATOM 0 HA ARG A 78 4.278 -11.792 -1.783 1.00 0.00 H new ATOM 0 HB2 ARG A 78 2.242 -11.168 -0.629 1.00 0.00 H new ATOM 0 HB3 ARG A 78 2.751 -9.495 -0.508 1.00 0.00 H new ATOM 0 HG2 ARG A 78 1.233 -9.429 -2.277 1.00 0.00 H new ATOM 0 HG3 ARG A 78 2.771 -9.519 -3.112 1.00 0.00 H new ATOM 0 HD2 ARG A 78 2.425 -12.096 -3.089 1.00 0.00 H new ATOM 0 HD3 ARG A 78 0.765 -11.745 -2.649 1.00 0.00 H new ATOM 0 HE ARG A 78 1.055 -10.166 -4.849 1.00 0.00 H new ATOM 0 HH11 ARG A 78 1.917 -13.527 -4.202 1.00 0.00 H new ATOM 0 HH12 ARG A 78 1.701 -14.027 -5.883 1.00 0.00 H new ATOM 0 HH21 ARG A 78 0.780 -10.815 -7.007 1.00 0.00 H new ATOM 0 HH22 ARG A 78 1.060 -12.498 -7.464 1.00 0.00 H new ATOM 1256 N ASN A 79 5.350 -10.266 -3.400 1.00 0.00 N ATOM 1257 CA ASN A 79 6.063 -9.417 -4.348 1.00 0.00 C ATOM 1258 C ASN A 79 5.146 -8.331 -4.903 1.00 0.00 C ATOM 1259 O ASN A 79 4.267 -8.605 -5.721 1.00 0.00 O ATOM 1260 CB ASN A 79 6.626 -10.260 -5.495 1.00 0.00 C ATOM 1261 CG ASN A 79 7.723 -11.201 -5.036 1.00 0.00 C ATOM 1262 OD1 ASN A 79 8.831 -10.772 -4.716 1.00 0.00 O ATOM 1263 ND2 ASN A 79 7.417 -12.493 -5.002 1.00 0.00 N ATOM 0 H ASN A 79 5.162 -11.210 -3.737 1.00 0.00 H new ATOM 0 HA ASN A 79 6.887 -8.937 -3.820 1.00 0.00 H new ATOM 0 HB2 ASN A 79 5.820 -10.839 -5.947 1.00 0.00 H new ATOM 0 HB3 ASN A 79 7.017 -9.600 -6.269 1.00 0.00 H new ATOM 0 HD21 ASN A 79 8.114 -13.174 -4.701 1.00 0.00 H new ATOM 0 HD22 ASN A 79 6.485 -12.804 -5.276 1.00 0.00 H new ATOM 1270 N ILE A 80 5.357 -7.099 -4.452 1.00 0.00 N ATOM 1271 CA ILE A 80 4.551 -5.972 -4.905 1.00 0.00 C ATOM 1272 C ILE A 80 5.396 -4.970 -5.684 1.00 0.00 C ATOM 1273 O ILE A 80 6.626 -5.022 -5.653 1.00 0.00 O ATOM 1274 CB ILE A 80 3.880 -5.250 -3.722 1.00 0.00 C ATOM 1275 CG1 ILE A 80 4.919 -4.461 -2.921 1.00 0.00 C ATOM 1276 CG2 ILE A 80 3.163 -6.250 -2.828 1.00 0.00 C ATOM 1277 CD1 ILE A 80 4.312 -3.443 -1.981 1.00 0.00 C ATOM 0 H ILE A 80 6.079 -6.856 -3.774 1.00 0.00 H new ATOM 0 HA ILE A 80 3.779 -6.378 -5.558 1.00 0.00 H new ATOM 0 HB ILE A 80 3.143 -4.550 -4.115 1.00 0.00 H new ATOM 0 HG12 ILE A 80 5.527 -5.158 -2.345 1.00 0.00 H new ATOM 0 HG13 ILE A 80 5.588 -3.950 -3.613 1.00 0.00 H new ATOM 0 HG21 ILE A 80 2.694 -5.724 -1.997 1.00 0.00 H new ATOM 0 HG22 ILE A 80 2.399 -6.771 -3.405 1.00 0.00 H new ATOM 0 HG23 ILE A 80 3.881 -6.973 -2.441 1.00 0.00 H new ATOM 0 HD11 ILE A 80 5.106 -2.922 -1.447 1.00 0.00 H new ATOM 0 HD12 ILE A 80 3.727 -2.723 -2.553 1.00 0.00 H new ATOM 0 HD13 ILE A 80 3.665 -3.949 -1.265 1.00 0.00 H new ATOM 1289 N ASP A 81 4.728 -4.058 -6.382 1.00 0.00 N ATOM 1290 CA ASP A 81 5.417 -3.041 -7.168 1.00 0.00 C ATOM 1291 C ASP A 81 4.562 -1.785 -7.301 1.00 0.00 C ATOM 1292 O ASP A 81 3.519 -1.781 -7.955 1.00 0.00 O ATOM 1293 CB ASP A 81 5.763 -3.586 -8.555 1.00 0.00 C ATOM 1294 CG ASP A 81 6.942 -2.868 -9.181 1.00 0.00 C ATOM 1295 OD1 ASP A 81 7.838 -2.429 -8.430 1.00 0.00 O ATOM 1296 OD2 ASP A 81 6.969 -2.745 -10.424 1.00 0.00 O ATOM 0 H ASP A 81 3.710 -4.002 -6.420 1.00 0.00 H new ATOM 0 HA ASP A 81 6.339 -2.778 -6.649 1.00 0.00 H new ATOM 0 HB2 ASP A 81 5.988 -4.650 -8.479 1.00 0.00 H new ATOM 0 HB3 ASP A 81 4.895 -3.490 -9.207 1.00 0.00 H new ATOM 1301 N PRO A 82 5.011 -0.693 -6.665 1.00 0.00 N ATOM 1302 CA PRO A 82 4.302 0.589 -6.696 1.00 0.00 C ATOM 1303 C PRO A 82 4.355 1.248 -8.070 1.00 0.00 C ATOM 1304 O PRO A 82 5.172 0.881 -8.915 1.00 0.00 O ATOM 1305 CB PRO A 82 5.055 1.436 -5.667 1.00 0.00 C ATOM 1306 CG PRO A 82 6.422 0.846 -5.619 1.00 0.00 C ATOM 1307 CD PRO A 82 6.247 -0.626 -5.866 1.00 0.00 C ATOM 0 HA PRO A 82 3.240 0.473 -6.478 1.00 0.00 H new ATOM 0 HB2 PRO A 82 5.086 2.484 -5.964 1.00 0.00 H new ATOM 0 HB3 PRO A 82 4.572 1.395 -4.691 1.00 0.00 H new ATOM 0 HG2 PRO A 82 7.067 1.294 -6.375 1.00 0.00 H new ATOM 0 HG3 PRO A 82 6.891 1.026 -4.652 1.00 0.00 H new ATOM 0 HD2 PRO A 82 7.096 -1.047 -6.404 1.00 0.00 H new ATOM 0 HD3 PRO A 82 6.153 -1.182 -4.933 1.00 0.00 H new ATOM 1315 N LYS A 83 3.480 2.224 -8.288 1.00 0.00 N ATOM 1316 CA LYS A 83 3.428 2.936 -9.559 1.00 0.00 C ATOM 1317 C LYS A 83 3.092 4.408 -9.345 1.00 0.00 C ATOM 1318 O LYS A 83 2.312 4.769 -8.462 1.00 0.00 O ATOM 1319 CB LYS A 83 2.392 2.294 -10.485 1.00 0.00 C ATOM 1320 CG LYS A 83 2.728 0.866 -10.877 1.00 0.00 C ATOM 1321 CD LYS A 83 2.183 0.523 -12.253 1.00 0.00 C ATOM 1322 CE LYS A 83 3.054 1.101 -13.358 1.00 0.00 C ATOM 1323 NZ LYS A 83 4.267 0.271 -13.599 1.00 0.00 N ATOM 0 H LYS A 83 2.797 2.540 -7.600 1.00 0.00 H new ATOM 0 HA LYS A 83 4.412 2.870 -10.024 1.00 0.00 H new ATOM 0 HB2 LYS A 83 1.420 2.307 -9.993 1.00 0.00 H new ATOM 0 HB3 LYS A 83 2.301 2.898 -11.388 1.00 0.00 H new ATOM 0 HG2 LYS A 83 3.809 0.730 -10.869 1.00 0.00 H new ATOM 0 HG3 LYS A 83 2.315 0.178 -10.139 1.00 0.00 H new ATOM 0 HD2 LYS A 83 2.125 -0.560 -12.363 1.00 0.00 H new ATOM 0 HD3 LYS A 83 1.168 0.908 -12.350 1.00 0.00 H new ATOM 0 HE2 LYS A 83 2.474 1.172 -14.278 1.00 0.00 H new ATOM 0 HE3 LYS A 83 3.354 2.114 -13.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 83 4.834 0.698 -14.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 83 4.834 0.224 -12.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 83 3.981 -0.689 -13.878 1.00 0.00 H new ATOM 1337 N PRO A 84 3.690 5.279 -10.170 1.00 0.00 N ATOM 1338 CA PRO A 84 3.467 6.726 -10.091 1.00 0.00 C ATOM 1339 C PRO A 84 2.062 7.121 -10.535 1.00 0.00 C ATOM 1340 O PRO A 84 1.677 8.287 -10.441 1.00 0.00 O ATOM 1341 CB PRO A 84 4.512 7.299 -11.053 1.00 0.00 C ATOM 1342 CG PRO A 84 4.779 6.199 -12.021 1.00 0.00 C ATOM 1343 CD PRO A 84 4.630 4.919 -11.245 1.00 0.00 C ATOM 0 HA PRO A 84 3.558 7.097 -9.070 1.00 0.00 H new ATOM 0 HB2 PRO A 84 4.138 8.189 -11.559 1.00 0.00 H new ATOM 0 HB3 PRO A 84 5.420 7.590 -10.524 1.00 0.00 H new ATOM 0 HG2 PRO A 84 4.078 6.234 -12.855 1.00 0.00 H new ATOM 0 HG3 PRO A 84 5.780 6.285 -12.443 1.00 0.00 H new ATOM 0 HD2 PRO A 84 4.239 4.115 -11.868 1.00 0.00 H new ATOM 0 HD3 PRO A 84 5.585 4.578 -10.846 1.00 0.00 H new ATOM 1351 N CYS A 85 1.302 6.144 -11.016 1.00 0.00 N ATOM 1352 CA CYS A 85 -0.060 6.390 -11.474 1.00 0.00 C ATOM 1353 C CYS A 85 -0.071 7.356 -12.654 1.00 0.00 C ATOM 1354 O CYS A 85 -0.764 8.374 -12.631 1.00 0.00 O ATOM 1355 CB CYS A 85 -0.911 6.950 -10.333 1.00 0.00 C ATOM 1356 SG CYS A 85 -1.600 5.687 -9.237 1.00 0.00 S ATOM 0 H CYS A 85 1.606 5.174 -11.099 1.00 0.00 H new ATOM 0 HA CYS A 85 -0.484 5.441 -11.801 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -0.303 7.635 -9.743 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -1.729 7.534 -10.756 1.00 0.00 H new ATOM 0 HG CYS A 85 -2.611 6.182 -8.586 1.00 0.00 H new ATOM 1362 N THR A 86 0.702 7.032 -13.685 1.00 0.00 N ATOM 1363 CA THR A 86 0.785 7.872 -14.873 1.00 0.00 C ATOM 1364 C THR A 86 0.690 7.037 -16.145 1.00 0.00 C ATOM 1365 O THR A 86 1.047 5.859 -16.171 1.00 0.00 O ATOM 1366 CB THR A 86 2.095 8.681 -14.900 1.00 0.00 C ATOM 1367 OG1 THR A 86 3.218 7.798 -14.792 1.00 0.00 O ATOM 1368 CG2 THR A 86 2.130 9.694 -13.766 1.00 0.00 C ATOM 0 H THR A 86 1.280 6.193 -13.721 1.00 0.00 H new ATOM 0 HA THR A 86 -0.058 8.562 -14.831 1.00 0.00 H new ATOM 0 HB THR A 86 2.145 9.218 -15.847 1.00 0.00 H new ATOM 0 HG1 THR A 86 4.047 8.320 -14.812 1.00 0.00 H new ATOM 0 HG21 THR A 86 3.065 10.253 -13.806 1.00 0.00 H new ATOM 0 HG22 THR A 86 1.291 10.382 -13.867 1.00 0.00 H new ATOM 0 HG23 THR A 86 2.059 9.174 -12.811 1.00 0.00 H new