USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 478 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 14 TYR OH : rot 165:sc= -0.395 USER MOD Set 1.2: A 52 HIS :FLIP no HD1:sc= -2.72 F(o=-3.8!,f=-3.1) USER MOD Set 2.1: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 42 THR OG1 : rot 170:sc= -0.716 USER MOD Single : A 13 GLN : amide:sc= -0.279 K(o=-0.28,f=-2.8!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.479 X(o=-0.48,f=-0.16) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 90:sc= -0.735 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 80:sc= 0.991 USER MOD Single : A 31 SER OG : rot 180:sc= -0.0481 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 62:sc= 0.375 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.53 K(o=-0.53,f=-5.7!) USER MOD Single : A 43 THR OG1 : rot 160:sc= -1.53! USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -145:sc= 0 (180deg=-0.452) USER MOD Single : A 48 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0379) USER MOD Single : A 51 THR OG1 : rot -156:sc= 1.14 USER MOD Single : A 55 LYS NZ :NH3+ -122:sc= -0.05 (180deg=-0.388) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -0.232 K(o=-0.23,f=-1) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot -162:sc= 0.546 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N CYS A 10 8.822 -1.677 -3.263 1.00 0.00 N ATOM 138 CA CYS A 10 8.461 -2.332 -4.553 1.00 0.00 C ATOM 139 C CYS A 10 7.378 -3.389 -4.320 1.00 0.00 C ATOM 140 O CYS A 10 6.929 -3.594 -3.210 1.00 0.00 O ATOM 141 CB CYS A 10 9.754 -2.988 -5.038 1.00 0.00 C ATOM 142 SG CYS A 10 11.027 -1.721 -5.255 1.00 0.00 S ATOM 0 HA CYS A 10 8.065 -1.624 -5.281 1.00 0.00 H new ATOM 0 HB2 CYS A 10 10.088 -3.735 -4.318 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.579 -3.509 -5.980 1.00 0.00 H new ATOM 147 N CYS A 11 6.955 -4.062 -5.356 1.00 0.00 N ATOM 148 CA CYS A 11 5.901 -5.103 -5.186 1.00 0.00 C ATOM 149 C CYS A 11 6.090 -6.228 -6.206 1.00 0.00 C ATOM 150 O CYS A 11 6.780 -6.076 -7.195 1.00 0.00 O ATOM 151 CB CYS A 11 4.581 -4.374 -5.436 1.00 0.00 C ATOM 152 SG CYS A 11 4.217 -3.287 -4.035 1.00 0.00 S ATOM 0 H CYS A 11 7.293 -3.936 -6.310 1.00 0.00 H new ATOM 0 HA CYS A 11 5.936 -5.563 -4.198 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.643 -3.792 -6.355 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.775 -5.095 -5.570 1.00 0.00 H new ATOM 157 N PHE A 12 5.478 -7.357 -5.972 1.00 0.00 N ATOM 158 CA PHE A 12 5.612 -8.497 -6.924 1.00 0.00 C ATOM 159 C PHE A 12 4.448 -9.475 -6.737 1.00 0.00 C ATOM 160 O PHE A 12 3.869 -9.954 -7.692 1.00 0.00 O ATOM 161 CB PHE A 12 6.947 -9.174 -6.585 1.00 0.00 C ATOM 162 CG PHE A 12 7.053 -9.404 -5.094 1.00 0.00 C ATOM 163 CD1 PHE A 12 7.413 -8.347 -4.249 1.00 0.00 C ATOM 164 CD2 PHE A 12 6.792 -10.670 -4.558 1.00 0.00 C ATOM 165 CE1 PHE A 12 7.512 -8.557 -2.868 1.00 0.00 C ATOM 166 CE2 PHE A 12 6.891 -10.880 -3.178 1.00 0.00 C ATOM 167 CZ PHE A 12 7.251 -9.823 -2.333 1.00 0.00 C ATOM 0 H PHE A 12 4.889 -7.540 -5.160 1.00 0.00 H new ATOM 0 HA PHE A 12 5.591 -8.164 -7.962 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.026 -10.124 -7.113 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.775 -8.551 -6.924 1.00 0.00 H new ATOM 0 HD1 PHE A 12 7.614 -7.370 -4.662 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.514 -11.485 -5.210 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.790 -7.742 -2.216 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.690 -11.857 -2.765 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.327 -9.985 -1.268 1.00 0.00 H new ATOM 177 N GLN A 13 4.096 -9.768 -5.514 1.00 0.00 N ATOM 178 CA GLN A 13 2.968 -10.707 -5.268 1.00 0.00 C ATOM 179 C GLN A 13 1.821 -9.978 -4.564 1.00 0.00 C ATOM 180 O GLN A 13 1.966 -9.492 -3.460 1.00 0.00 O ATOM 181 CB GLN A 13 3.543 -11.802 -4.370 1.00 0.00 C ATOM 182 CG GLN A 13 3.150 -13.173 -4.923 1.00 0.00 C ATOM 183 CD GLN A 13 2.847 -14.125 -3.764 1.00 0.00 C ATOM 184 OE1 GLN A 13 3.035 -13.780 -2.614 1.00 0.00 O ATOM 185 NE2 GLN A 13 2.382 -15.317 -4.020 1.00 0.00 N ATOM 0 H GLN A 13 4.542 -9.397 -4.675 1.00 0.00 H new ATOM 0 HA GLN A 13 2.564 -11.117 -6.194 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.628 -11.715 -4.322 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.168 -11.687 -3.353 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.276 -13.080 -5.568 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.957 -13.575 -5.536 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.224 -15.606 -4.985 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.176 -15.959 -3.255 1.00 0.00 H new ATOM 194 N TYR A 14 0.683 -9.895 -5.198 1.00 0.00 N ATOM 195 CA TYR A 14 -0.472 -9.193 -4.570 1.00 0.00 C ATOM 196 C TYR A 14 -1.287 -10.170 -3.718 1.00 0.00 C ATOM 197 O TYR A 14 -1.389 -11.341 -4.027 1.00 0.00 O ATOM 198 CB TYR A 14 -1.310 -8.676 -5.743 1.00 0.00 C ATOM 199 CG TYR A 14 -0.443 -7.854 -6.669 1.00 0.00 C ATOM 200 CD1 TYR A 14 0.259 -6.748 -6.174 1.00 0.00 C ATOM 201 CD2 TYR A 14 -0.341 -8.200 -8.022 1.00 0.00 C ATOM 202 CE1 TYR A 14 1.062 -5.987 -7.032 1.00 0.00 C ATOM 203 CE2 TYR A 14 0.463 -7.439 -8.880 1.00 0.00 C ATOM 204 CZ TYR A 14 1.164 -6.334 -8.385 1.00 0.00 C ATOM 205 OH TYR A 14 1.957 -5.585 -9.231 1.00 0.00 O ATOM 0 H TYR A 14 0.503 -10.283 -6.124 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.154 -8.386 -3.910 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.747 -9.514 -6.287 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.137 -8.071 -5.372 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.181 -6.482 -5.130 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.882 -9.053 -8.404 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.602 -5.133 -6.651 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.542 -7.705 -9.924 1.00 0.00 H new ATOM 0 HH TYR A 14 2.111 -6.083 -10.061 1.00 0.00 H new ATOM 215 N SER A 15 -1.866 -9.699 -2.647 1.00 0.00 N ATOM 216 CA SER A 15 -2.672 -10.601 -1.776 1.00 0.00 C ATOM 217 C SER A 15 -4.132 -10.630 -2.242 1.00 0.00 C ATOM 218 O SER A 15 -4.806 -11.635 -2.139 1.00 0.00 O ATOM 219 CB SER A 15 -2.568 -9.996 -0.377 1.00 0.00 C ATOM 220 OG SER A 15 -1.200 -9.924 0.002 1.00 0.00 O ATOM 0 H SER A 15 -1.816 -8.728 -2.338 1.00 0.00 H new ATOM 0 HA SER A 15 -2.312 -11.629 -1.805 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.014 -9.001 -0.364 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.124 -10.604 0.337 1.00 0.00 H new ATOM 0 HG SER A 15 -1.129 -9.535 0.899 1.00 0.00 H new ATOM 226 N HIS A 16 -4.625 -9.534 -2.753 1.00 0.00 N ATOM 227 CA HIS A 16 -6.040 -9.499 -3.225 1.00 0.00 C ATOM 228 C HIS A 16 -6.983 -9.992 -2.121 1.00 0.00 C ATOM 229 O HIS A 16 -7.508 -11.086 -2.184 1.00 0.00 O ATOM 230 CB HIS A 16 -6.080 -10.443 -4.428 1.00 0.00 C ATOM 231 CG HIS A 16 -7.459 -10.436 -5.030 1.00 0.00 C ATOM 232 ND1 HIS A 16 -8.245 -11.576 -5.091 1.00 0.00 N ATOM 233 CD2 HIS A 16 -8.205 -9.436 -5.604 1.00 0.00 C ATOM 234 CE1 HIS A 16 -9.405 -11.238 -5.682 1.00 0.00 C ATOM 235 NE2 HIS A 16 -9.433 -9.945 -6.015 1.00 0.00 N ATOM 0 H HIS A 16 -4.109 -8.661 -2.864 1.00 0.00 H new ATOM 0 HA HIS A 16 -6.362 -8.491 -3.487 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -5.346 -10.132 -5.172 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.812 -11.453 -4.119 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -7.887 -8.410 -5.719 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -10.215 -11.928 -5.865 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -10.192 -9.439 -6.472 1.00 0.00 H new ATOM 243 N LYS A 17 -7.201 -9.193 -1.111 1.00 0.00 N ATOM 244 CA LYS A 17 -8.111 -9.617 -0.004 1.00 0.00 C ATOM 245 C LYS A 17 -8.416 -8.426 0.917 1.00 0.00 C ATOM 246 O LYS A 17 -7.594 -7.546 1.077 1.00 0.00 O ATOM 247 CB LYS A 17 -7.342 -10.703 0.750 1.00 0.00 C ATOM 248 CG LYS A 17 -5.980 -10.160 1.189 1.00 0.00 C ATOM 249 CD LYS A 17 -5.988 -9.931 2.700 1.00 0.00 C ATOM 250 CE LYS A 17 -6.261 -11.256 3.415 1.00 0.00 C ATOM 251 NZ LYS A 17 -5.020 -11.543 4.185 1.00 0.00 N ATOM 0 H LYS A 17 -6.790 -8.266 -1.003 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.069 -9.983 -0.373 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.912 -11.028 1.620 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.208 -11.577 0.112 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.192 -10.864 0.921 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.764 -9.226 0.670 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.030 -9.522 3.022 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.751 -9.199 2.964 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.125 -11.177 4.075 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.476 -12.052 2.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.132 -12.438 4.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.215 -11.619 3.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.845 -10.772 4.861 1.00 0.00 H new ATOM 265 N PRO A 18 -9.596 -8.433 1.494 1.00 0.00 N ATOM 266 CA PRO A 18 -10.001 -7.330 2.402 1.00 0.00 C ATOM 267 C PRO A 18 -9.341 -7.490 3.775 1.00 0.00 C ATOM 268 O PRO A 18 -9.768 -8.282 4.590 1.00 0.00 O ATOM 269 CB PRO A 18 -11.512 -7.495 2.516 1.00 0.00 C ATOM 270 CG PRO A 18 -11.774 -8.940 2.231 1.00 0.00 C ATOM 271 CD PRO A 18 -10.650 -9.447 1.359 1.00 0.00 C ATOM 0 HA PRO A 18 -9.705 -6.348 2.032 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -11.864 -7.220 3.510 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -12.032 -6.853 1.805 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.825 -9.510 3.159 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -12.733 -9.063 1.728 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -10.303 -10.427 1.688 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -10.969 -9.553 0.322 1.00 0.00 H new ATOM 279 N LEU A 19 -8.309 -6.738 4.040 1.00 0.00 N ATOM 280 CA LEU A 19 -7.632 -6.847 5.363 1.00 0.00 C ATOM 281 C LEU A 19 -8.537 -6.280 6.462 1.00 0.00 C ATOM 282 O LEU A 19 -9.290 -5.357 6.224 1.00 0.00 O ATOM 283 CB LEU A 19 -6.366 -5.999 5.230 1.00 0.00 C ATOM 284 CG LEU A 19 -5.169 -6.773 5.785 1.00 0.00 C ATOM 285 CD1 LEU A 19 -3.991 -6.649 4.818 1.00 0.00 C ATOM 286 CD2 LEU A 19 -4.775 -6.193 7.146 1.00 0.00 C ATOM 0 H LEU A 19 -7.906 -6.054 3.400 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.407 -7.880 5.630 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.194 -5.745 4.184 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.487 -5.060 5.770 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.436 -7.824 5.901 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.137 -7.200 5.212 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.272 -7.060 3.848 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.723 -5.599 4.703 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.922 -6.743 7.543 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.507 -5.143 7.030 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.615 -6.279 7.835 1.00 0.00 H new ATOM 298 N PRO A 20 -8.430 -6.844 7.640 1.00 0.00 N ATOM 299 CA PRO A 20 -9.251 -6.365 8.780 1.00 0.00 C ATOM 300 C PRO A 20 -8.820 -4.951 9.175 1.00 0.00 C ATOM 301 O PRO A 20 -7.757 -4.747 9.724 1.00 0.00 O ATOM 302 CB PRO A 20 -8.955 -7.379 9.887 1.00 0.00 C ATOM 303 CG PRO A 20 -7.623 -7.955 9.531 1.00 0.00 C ATOM 304 CD PRO A 20 -7.549 -7.954 8.027 1.00 0.00 C ATOM 0 HA PRO A 20 -10.316 -6.302 8.559 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -8.930 -6.900 10.866 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.722 -8.153 9.930 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.816 -7.361 9.960 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.519 -8.966 9.925 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.529 -7.798 7.676 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.889 -8.901 7.608 1.00 0.00 H new ATOM 312 N TRP A 21 -9.639 -3.973 8.877 1.00 0.00 N ATOM 313 CA TRP A 21 -9.295 -2.554 9.205 1.00 0.00 C ATOM 314 C TRP A 21 -8.722 -2.433 10.617 1.00 0.00 C ATOM 315 O TRP A 21 -7.952 -1.539 10.909 1.00 0.00 O ATOM 316 CB TRP A 21 -10.617 -1.799 9.096 1.00 0.00 C ATOM 317 CG TRP A 21 -11.031 -1.755 7.663 1.00 0.00 C ATOM 318 CD1 TRP A 21 -11.980 -2.539 7.106 1.00 0.00 C ATOM 319 CD2 TRP A 21 -10.518 -0.907 6.598 1.00 0.00 C ATOM 320 NE1 TRP A 21 -12.085 -2.224 5.763 1.00 0.00 N ATOM 321 CE2 TRP A 21 -11.204 -1.223 5.402 1.00 0.00 C ATOM 322 CE3 TRP A 21 -9.535 0.098 6.553 1.00 0.00 C ATOM 323 CZ2 TRP A 21 -10.923 -0.568 4.203 1.00 0.00 C ATOM 324 CZ3 TRP A 21 -9.249 0.761 5.350 1.00 0.00 C ATOM 325 CH2 TRP A 21 -9.942 0.429 4.176 1.00 0.00 C ATOM 0 H TRP A 21 -10.540 -4.098 8.416 1.00 0.00 H new ATOM 0 HA TRP A 21 -8.532 -2.158 8.535 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -11.383 -2.292 9.695 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -10.507 -0.788 9.488 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -12.561 -3.288 7.624 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -12.734 -2.676 5.118 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -8.996 0.361 7.451 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -11.459 -0.829 3.302 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -8.492 1.531 5.328 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -9.718 0.943 3.253 1.00 0.00 H new ATOM 336 N THR A 22 -9.082 -3.323 11.494 1.00 0.00 N ATOM 337 CA THR A 22 -8.542 -3.252 12.878 1.00 0.00 C ATOM 338 C THR A 22 -7.016 -3.323 12.839 1.00 0.00 C ATOM 339 O THR A 22 -6.332 -2.765 13.674 1.00 0.00 O ATOM 340 CB THR A 22 -9.122 -4.476 13.582 1.00 0.00 C ATOM 341 OG1 THR A 22 -9.186 -5.561 12.667 1.00 0.00 O ATOM 342 CG2 THR A 22 -10.527 -4.150 14.091 1.00 0.00 C ATOM 0 H THR A 22 -9.725 -4.095 11.315 1.00 0.00 H new ATOM 0 HA THR A 22 -8.806 -2.326 13.389 1.00 0.00 H new ATOM 0 HB THR A 22 -8.486 -4.750 14.424 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.349 -6.070 12.704 1.00 0.00 H new ATOM 0 HG21 THR A 22 -10.943 -5.023 14.594 1.00 0.00 H new ATOM 0 HG22 THR A 22 -10.476 -3.317 14.792 1.00 0.00 H new ATOM 0 HG23 THR A 22 -11.165 -3.878 13.250 1.00 0.00 H new ATOM 350 N TRP A 23 -6.481 -4.010 11.868 1.00 0.00 N ATOM 351 CA TRP A 23 -5.005 -4.131 11.756 1.00 0.00 C ATOM 352 C TRP A 23 -4.483 -3.310 10.566 1.00 0.00 C ATOM 353 O TRP A 23 -3.306 -3.321 10.270 1.00 0.00 O ATOM 354 CB TRP A 23 -4.756 -5.623 11.527 1.00 0.00 C ATOM 355 CG TRP A 23 -4.111 -6.229 12.735 1.00 0.00 C ATOM 356 CD1 TRP A 23 -4.336 -5.852 14.017 1.00 0.00 C ATOM 357 CD2 TRP A 23 -3.145 -7.318 12.793 1.00 0.00 C ATOM 358 NE1 TRP A 23 -3.567 -6.642 14.856 1.00 0.00 N ATOM 359 CE2 TRP A 23 -2.817 -7.560 14.148 1.00 0.00 C ATOM 360 CE3 TRP A 23 -2.529 -8.113 11.810 1.00 0.00 C ATOM 361 CZ2 TRP A 23 -1.908 -8.554 14.514 1.00 0.00 C ATOM 362 CZ3 TRP A 23 -1.615 -9.114 12.174 1.00 0.00 C ATOM 363 CH2 TRP A 23 -1.305 -9.334 13.523 1.00 0.00 C ATOM 0 H TRP A 23 -7.009 -4.496 11.143 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.492 -3.756 12.642 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.698 -6.129 11.316 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.117 -5.763 10.655 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.005 -5.065 14.333 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -3.556 -6.556 15.872 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.761 -7.952 10.768 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.672 -8.719 15.555 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.148 -9.718 11.410 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.601 -10.106 13.797 1.00 0.00 H new ATOM 374 N VAL A 24 -5.339 -2.594 9.879 1.00 0.00 N ATOM 375 CA VAL A 24 -4.855 -1.783 8.720 1.00 0.00 C ATOM 376 C VAL A 24 -4.451 -0.383 9.190 1.00 0.00 C ATOM 377 O VAL A 24 -4.968 0.126 10.164 1.00 0.00 O ATOM 378 CB VAL A 24 -6.024 -1.704 7.737 1.00 0.00 C ATOM 379 CG1 VAL A 24 -5.568 -0.976 6.469 1.00 0.00 C ATOM 380 CG2 VAL A 24 -6.476 -3.117 7.365 1.00 0.00 C ATOM 0 H VAL A 24 -6.340 -2.536 10.068 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.979 -2.233 8.253 1.00 0.00 H new ATOM 0 HB VAL A 24 -6.851 -1.165 8.199 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -6.398 -0.917 5.765 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.238 0.031 6.726 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -4.743 -1.523 6.012 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.309 -3.060 6.664 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.648 -3.654 6.901 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -6.793 -3.646 8.264 1.00 0.00 H new ATOM 390 N ARG A 25 -3.523 0.240 8.514 1.00 0.00 N ATOM 391 CA ARG A 25 -3.083 1.599 8.940 1.00 0.00 C ATOM 392 C ARG A 25 -3.144 2.596 7.775 1.00 0.00 C ATOM 393 O ARG A 25 -3.859 3.576 7.827 1.00 0.00 O ATOM 394 CB ARG A 25 -1.640 1.410 9.403 1.00 0.00 C ATOM 395 CG ARG A 25 -1.269 2.515 10.391 1.00 0.00 C ATOM 396 CD ARG A 25 0.254 2.598 10.510 1.00 0.00 C ATOM 397 NE ARG A 25 0.638 1.421 11.336 1.00 0.00 N ATOM 398 CZ ARG A 25 1.403 1.579 12.379 1.00 0.00 C ATOM 399 NH1 ARG A 25 0.896 2.013 13.501 1.00 0.00 N ATOM 400 NH2 ARG A 25 2.677 1.304 12.301 1.00 0.00 N ATOM 0 H ARG A 25 -3.053 -0.132 7.689 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.725 2.005 9.721 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.523 0.434 9.873 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.967 1.433 8.546 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.671 3.470 10.054 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.711 2.310 11.366 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.729 2.565 9.530 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.563 3.530 10.983 1.00 0.00 H new ATOM 0 HE ARG A 25 0.302 0.491 11.086 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.099 2.228 13.561 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.495 2.137 14.317 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.073 0.966 11.424 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.276 1.428 13.117 1.00 0.00 H new ATOM 414 N SER A 26 -2.390 2.370 6.732 1.00 0.00 N ATOM 415 CA SER A 26 -2.409 3.331 5.588 1.00 0.00 C ATOM 416 C SER A 26 -1.995 2.639 4.286 1.00 0.00 C ATOM 417 O SER A 26 -2.053 1.431 4.168 1.00 0.00 O ATOM 418 CB SER A 26 -1.389 4.402 5.970 1.00 0.00 C ATOM 419 OG SER A 26 -0.125 3.790 6.184 1.00 0.00 O ATOM 0 H SER A 26 -1.767 1.570 6.622 1.00 0.00 H new ATOM 0 HA SER A 26 -3.403 3.743 5.415 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.315 5.149 5.180 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.711 4.923 6.872 1.00 0.00 H new ATOM 0 HG SER A 26 0.533 4.474 6.428 1.00 0.00 H new ATOM 425 N TYR A 27 -1.576 3.398 3.304 1.00 0.00 N ATOM 426 CA TYR A 27 -1.161 2.779 2.012 1.00 0.00 C ATOM 427 C TYR A 27 -0.041 3.606 1.353 1.00 0.00 C ATOM 428 O TYR A 27 0.417 4.594 1.892 1.00 0.00 O ATOM 429 CB TYR A 27 -2.455 2.744 1.161 1.00 0.00 C ATOM 430 CG TYR A 27 -2.435 3.779 0.054 1.00 0.00 C ATOM 431 CD1 TYR A 27 -2.745 5.113 0.336 1.00 0.00 C ATOM 432 CD2 TYR A 27 -2.101 3.396 -1.249 1.00 0.00 C ATOM 433 CE1 TYR A 27 -2.720 6.066 -0.687 1.00 0.00 C ATOM 434 CE2 TYR A 27 -2.074 4.348 -2.273 1.00 0.00 C ATOM 435 CZ TYR A 27 -2.385 5.685 -1.993 1.00 0.00 C ATOM 436 OH TYR A 27 -2.359 6.625 -3.002 1.00 0.00 O ATOM 0 H TYR A 27 -1.504 4.415 3.342 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.745 1.779 2.131 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.577 1.752 0.727 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.317 2.918 1.805 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -3.003 5.407 1.343 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.864 2.365 -1.464 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.959 7.097 -0.470 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.814 4.053 -3.279 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.107 6.193 -3.845 1.00 0.00 H new ATOM 446 N GLU A 28 0.380 3.208 0.180 1.00 0.00 N ATOM 447 CA GLU A 28 1.452 3.957 -0.546 1.00 0.00 C ATOM 448 C GLU A 28 1.754 3.270 -1.882 1.00 0.00 C ATOM 449 O GLU A 28 1.744 2.061 -1.983 1.00 0.00 O ATOM 450 CB GLU A 28 2.682 3.913 0.364 1.00 0.00 C ATOM 451 CG GLU A 28 3.010 2.464 0.724 1.00 0.00 C ATOM 452 CD GLU A 28 3.874 2.447 1.981 1.00 0.00 C ATOM 453 OE1 GLU A 28 5.085 2.517 1.847 1.00 0.00 O ATOM 454 OE2 GLU A 28 3.308 2.368 3.059 1.00 0.00 O ATOM 0 H GLU A 28 0.024 2.388 -0.311 1.00 0.00 H new ATOM 0 HA GLU A 28 1.154 4.983 -0.764 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.533 4.374 -0.137 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.496 4.489 1.270 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.092 1.901 0.891 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.535 1.981 -0.100 1.00 0.00 H new ATOM 461 N PHE A 29 2.022 4.029 -2.911 1.00 0.00 N ATOM 462 CA PHE A 29 2.324 3.406 -4.235 1.00 0.00 C ATOM 463 C PHE A 29 3.798 2.994 -4.306 1.00 0.00 C ATOM 464 O PHE A 29 4.629 3.495 -3.575 1.00 0.00 O ATOM 465 CB PHE A 29 2.020 4.495 -5.268 1.00 0.00 C ATOM 466 CG PHE A 29 1.011 3.976 -6.266 1.00 0.00 C ATOM 467 CD1 PHE A 29 1.360 2.944 -7.146 1.00 0.00 C ATOM 468 CD2 PHE A 29 -0.276 4.527 -6.312 1.00 0.00 C ATOM 469 CE1 PHE A 29 0.425 2.461 -8.068 1.00 0.00 C ATOM 470 CE2 PHE A 29 -1.211 4.045 -7.235 1.00 0.00 C ATOM 471 CZ PHE A 29 -0.862 3.012 -8.112 1.00 0.00 C ATOM 0 H PHE A 29 2.045 5.049 -2.894 1.00 0.00 H new ATOM 0 HA PHE A 29 1.735 2.505 -4.408 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.632 5.384 -4.771 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.935 4.791 -5.781 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.353 2.520 -7.113 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.547 5.324 -5.635 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.695 1.664 -8.745 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.203 4.471 -7.270 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.585 2.640 -8.823 1.00 0.00 H new ATOM 481 N THR A 30 4.127 2.083 -5.183 1.00 0.00 N ATOM 482 CA THR A 30 5.545 1.637 -5.304 1.00 0.00 C ATOM 483 C THR A 30 6.446 2.823 -5.664 1.00 0.00 C ATOM 484 O THR A 30 5.991 3.829 -6.171 1.00 0.00 O ATOM 485 CB THR A 30 5.538 0.605 -6.434 1.00 0.00 C ATOM 486 OG1 THR A 30 4.578 0.983 -7.412 1.00 0.00 O ATOM 487 CG2 THR A 30 5.182 -0.773 -5.874 1.00 0.00 C ATOM 0 H THR A 30 3.474 1.628 -5.821 1.00 0.00 H new ATOM 0 HA THR A 30 5.929 1.221 -4.372 1.00 0.00 H new ATOM 0 HB THR A 30 6.527 0.562 -6.890 1.00 0.00 H new ATOM 0 HG1 THR A 30 4.956 1.679 -7.990 1.00 0.00 H new ATOM 0 HG21 THR A 30 5.178 -1.504 -6.682 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.919 -1.063 -5.125 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.194 -0.735 -5.415 1.00 0.00 H new ATOM 495 N SER A 31 7.722 2.712 -5.408 1.00 0.00 N ATOM 496 CA SER A 31 8.650 3.832 -5.738 1.00 0.00 C ATOM 497 C SER A 31 8.931 3.857 -7.244 1.00 0.00 C ATOM 498 O SER A 31 8.547 2.964 -7.971 1.00 0.00 O ATOM 499 CB SER A 31 9.928 3.530 -4.958 1.00 0.00 C ATOM 500 OG SER A 31 10.857 4.587 -5.152 1.00 0.00 O ATOM 0 H SER A 31 8.162 1.895 -4.985 1.00 0.00 H new ATOM 0 HA SER A 31 8.235 4.805 -5.476 1.00 0.00 H new ATOM 0 HB2 SER A 31 9.703 3.419 -3.897 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.358 2.586 -5.293 1.00 0.00 H new ATOM 0 HG SER A 31 11.678 4.397 -4.651 1.00 0.00 H new ATOM 506 N ASN A 32 9.599 4.875 -7.717 1.00 0.00 N ATOM 507 CA ASN A 32 9.903 4.954 -9.176 1.00 0.00 C ATOM 508 C ASN A 32 11.220 4.236 -9.481 1.00 0.00 C ATOM 509 O ASN A 32 12.105 4.780 -10.110 1.00 0.00 O ATOM 510 CB ASN A 32 10.032 6.448 -9.475 1.00 0.00 C ATOM 511 CG ASN A 32 8.643 7.083 -9.529 1.00 0.00 C ATOM 512 OD1 ASN A 32 7.930 6.931 -10.502 1.00 0.00 O ATOM 513 ND2 ASN A 32 8.225 7.794 -8.519 1.00 0.00 N ATOM 0 H ASN A 32 9.947 5.654 -7.158 1.00 0.00 H new ATOM 0 HA ASN A 32 9.131 4.480 -9.783 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.634 6.932 -8.706 1.00 0.00 H new ATOM 0 HB3 ASN A 32 10.547 6.596 -10.424 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.300 8.223 -8.545 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.823 7.921 -7.703 1.00 0.00 H new ATOM 520 N SER A 33 11.354 3.017 -9.039 1.00 0.00 N ATOM 521 CA SER A 33 12.612 2.262 -9.302 1.00 0.00 C ATOM 522 C SER A 33 12.420 0.791 -8.934 1.00 0.00 C ATOM 523 O SER A 33 13.328 0.134 -8.462 1.00 0.00 O ATOM 524 CB SER A 33 13.660 2.911 -8.398 1.00 0.00 C ATOM 525 OG SER A 33 13.547 2.372 -7.088 1.00 0.00 O ATOM 0 H SER A 33 10.647 2.510 -8.507 1.00 0.00 H new ATOM 0 HA SER A 33 12.907 2.295 -10.351 1.00 0.00 H new ATOM 0 HB2 SER A 33 14.660 2.731 -8.793 1.00 0.00 H new ATOM 0 HB3 SER A 33 13.517 3.991 -8.373 1.00 0.00 H new ATOM 0 HG SER A 33 13.718 1.407 -7.115 1.00 0.00 H new ATOM 531 N CYS A 34 11.245 0.271 -9.142 1.00 0.00 N ATOM 532 CA CYS A 34 10.990 -1.156 -8.803 1.00 0.00 C ATOM 533 C CYS A 34 10.744 -1.967 -10.077 1.00 0.00 C ATOM 534 O CYS A 34 11.044 -1.531 -11.170 1.00 0.00 O ATOM 535 CB CYS A 34 9.739 -1.133 -7.925 1.00 0.00 C ATOM 536 SG CYS A 34 10.119 -0.299 -6.364 1.00 0.00 S ATOM 0 H CYS A 34 10.448 0.773 -9.533 1.00 0.00 H new ATOM 0 HA CYS A 34 11.835 -1.620 -8.295 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.929 -0.615 -8.439 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.396 -2.150 -7.733 1.00 0.00 H new ATOM 541 N SER A 35 10.203 -3.146 -9.943 1.00 0.00 N ATOM 542 CA SER A 35 9.943 -3.987 -11.146 1.00 0.00 C ATOM 543 C SER A 35 8.687 -3.502 -11.874 1.00 0.00 C ATOM 544 O SER A 35 8.696 -3.289 -13.070 1.00 0.00 O ATOM 545 CB SER A 35 9.733 -5.398 -10.600 1.00 0.00 C ATOM 546 OG SER A 35 10.896 -6.176 -10.847 1.00 0.00 O ATOM 0 H SER A 35 9.930 -3.564 -9.053 1.00 0.00 H new ATOM 0 HA SER A 35 10.761 -3.942 -11.865 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.528 -5.359 -9.530 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.866 -5.858 -11.074 1.00 0.00 H new ATOM 0 HG SER A 35 10.764 -7.081 -10.496 1.00 0.00 H new ATOM 552 N GLN A 36 7.605 -3.333 -11.164 1.00 0.00 N ATOM 553 CA GLN A 36 6.349 -2.868 -11.819 1.00 0.00 C ATOM 554 C GLN A 36 5.572 -1.940 -10.880 1.00 0.00 C ATOM 555 O GLN A 36 5.657 -2.051 -9.673 1.00 0.00 O ATOM 556 CB GLN A 36 5.552 -4.146 -12.087 1.00 0.00 C ATOM 557 CG GLN A 36 5.345 -4.316 -13.594 1.00 0.00 C ATOM 558 CD GLN A 36 4.339 -3.278 -14.091 1.00 0.00 C ATOM 559 OE1 GLN A 36 3.725 -2.585 -13.303 1.00 0.00 O ATOM 560 NE2 GLN A 36 4.142 -3.138 -15.373 1.00 0.00 N ATOM 0 H GLN A 36 7.536 -3.497 -10.160 1.00 0.00 H new ATOM 0 HA GLN A 36 6.542 -2.304 -12.732 1.00 0.00 H new ATOM 0 HB2 GLN A 36 6.082 -5.009 -11.683 1.00 0.00 H new ATOM 0 HB3 GLN A 36 4.588 -4.098 -11.580 1.00 0.00 H new ATOM 0 HG2 GLN A 36 6.294 -4.198 -14.118 1.00 0.00 H new ATOM 0 HG3 GLN A 36 4.984 -5.321 -13.811 1.00 0.00 H new ATOM 0 HE21 GLN A 36 4.657 -3.719 -16.035 1.00 0.00 H new ATOM 0 HE22 GLN A 36 3.473 -2.447 -15.714 1.00 0.00 H new ATOM 569 N ARG A 37 4.815 -1.027 -11.424 1.00 0.00 N ATOM 570 CA ARG A 37 4.031 -0.094 -10.563 1.00 0.00 C ATOM 571 C ARG A 37 2.955 -0.862 -9.790 1.00 0.00 C ATOM 572 O ARG A 37 2.278 -1.714 -10.333 1.00 0.00 O ATOM 573 CB ARG A 37 3.382 0.893 -11.534 1.00 0.00 C ATOM 574 CG ARG A 37 4.419 1.918 -12.000 1.00 0.00 C ATOM 575 CD ARG A 37 3.703 3.179 -12.492 1.00 0.00 C ATOM 576 NE ARG A 37 4.237 4.280 -11.643 1.00 0.00 N ATOM 577 CZ ARG A 37 3.418 5.039 -10.968 1.00 0.00 C ATOM 578 NH1 ARG A 37 2.810 4.567 -9.915 1.00 0.00 N ATOM 579 NH2 ARG A 37 3.208 6.271 -11.346 1.00 0.00 N ATOM 0 H ARG A 37 4.705 -0.886 -12.428 1.00 0.00 H new ATOM 0 HA ARG A 37 4.658 0.408 -9.826 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.974 0.359 -12.392 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.548 1.400 -11.049 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.094 2.166 -11.181 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.028 1.497 -12.800 1.00 0.00 H new ATOM 0 HD2 ARG A 37 3.905 3.361 -13.548 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.622 3.087 -12.385 1.00 0.00 H new ATOM 0 HE ARG A 37 5.243 4.441 -11.589 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.975 3.605 -9.619 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.170 5.160 -9.387 1.00 0.00 H new ATOM 0 HH21 ARG A 37 3.684 6.640 -12.169 1.00 0.00 H new ATOM 0 HH22 ARG A 37 2.568 6.864 -10.818 1.00 0.00 H new ATOM 593 N ALA A 38 2.785 -0.568 -8.529 1.00 0.00 N ATOM 594 CA ALA A 38 1.748 -1.281 -7.730 1.00 0.00 C ATOM 595 C ALA A 38 1.377 -0.465 -6.490 1.00 0.00 C ATOM 596 O ALA A 38 2.052 0.480 -6.130 1.00 0.00 O ATOM 597 CB ALA A 38 2.397 -2.605 -7.324 1.00 0.00 C ATOM 0 H ALA A 38 3.319 0.135 -8.018 1.00 0.00 H new ATOM 0 HA ALA A 38 0.829 -1.434 -8.296 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.693 -3.188 -6.731 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.670 -3.166 -8.218 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.291 -2.406 -6.734 1.00 0.00 H new ATOM 603 N VAL A 39 0.310 -0.825 -5.828 1.00 0.00 N ATOM 604 CA VAL A 39 -0.102 -0.076 -4.606 1.00 0.00 C ATOM 605 C VAL A 39 0.214 -0.907 -3.362 1.00 0.00 C ATOM 606 O VAL A 39 0.430 -2.098 -3.445 1.00 0.00 O ATOM 607 CB VAL A 39 -1.610 0.122 -4.749 1.00 0.00 C ATOM 608 CG1 VAL A 39 -2.144 0.860 -3.520 1.00 0.00 C ATOM 609 CG2 VAL A 39 -1.901 0.946 -6.005 1.00 0.00 C ATOM 0 H VAL A 39 -0.295 -1.606 -6.081 1.00 0.00 H new ATOM 0 HA VAL A 39 0.421 0.875 -4.503 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.098 -0.849 -4.832 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -3.220 1.002 -3.620 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.937 0.273 -2.625 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.656 1.831 -3.438 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.977 1.087 -6.106 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.414 1.918 -5.924 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.520 0.421 -6.881 1.00 0.00 H new ATOM 619 N ILE A 40 0.254 -0.297 -2.210 1.00 0.00 N ATOM 620 CA ILE A 40 0.565 -1.069 -0.977 1.00 0.00 C ATOM 621 C ILE A 40 -0.372 -0.653 0.164 1.00 0.00 C ATOM 622 O ILE A 40 -0.935 0.423 0.162 1.00 0.00 O ATOM 623 CB ILE A 40 2.018 -0.706 -0.653 1.00 0.00 C ATOM 624 CG1 ILE A 40 2.947 -1.325 -1.699 1.00 0.00 C ATOM 625 CG2 ILE A 40 2.394 -1.237 0.730 1.00 0.00 C ATOM 626 CD1 ILE A 40 4.305 -0.623 -1.652 1.00 0.00 C ATOM 0 H ILE A 40 0.085 0.699 -2.070 1.00 0.00 H new ATOM 0 HA ILE A 40 0.431 -2.143 -1.109 1.00 0.00 H new ATOM 0 HB ILE A 40 2.122 0.379 -0.664 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.070 -2.391 -1.507 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.510 -1.228 -2.693 1.00 0.00 H new ATOM 0 HG21 ILE A 40 3.428 -0.974 0.952 1.00 0.00 H new ATOM 0 HG22 ILE A 40 1.738 -0.795 1.480 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.284 -2.321 0.746 1.00 0.00 H new ATOM 0 HD11 ILE A 40 4.968 -1.063 -2.397 1.00 0.00 H new ATOM 0 HD12 ILE A 40 4.174 0.438 -1.865 1.00 0.00 H new ATOM 0 HD13 ILE A 40 4.742 -0.743 -0.661 1.00 0.00 H new ATOM 638 N PHE A 41 -0.526 -1.500 1.144 1.00 0.00 N ATOM 639 CA PHE A 41 -1.403 -1.172 2.303 1.00 0.00 C ATOM 640 C PHE A 41 -0.678 -1.569 3.591 1.00 0.00 C ATOM 641 O PHE A 41 -0.351 -2.723 3.790 1.00 0.00 O ATOM 642 CB PHE A 41 -2.661 -2.026 2.116 1.00 0.00 C ATOM 643 CG PHE A 41 -3.417 -1.563 0.895 1.00 0.00 C ATOM 644 CD1 PHE A 41 -3.857 -0.241 0.809 1.00 0.00 C ATOM 645 CD2 PHE A 41 -3.679 -2.457 -0.150 1.00 0.00 C ATOM 646 CE1 PHE A 41 -4.559 0.195 -0.321 1.00 0.00 C ATOM 647 CE2 PHE A 41 -4.383 -2.024 -1.281 1.00 0.00 C ATOM 648 CZ PHE A 41 -4.822 -0.697 -1.365 1.00 0.00 C ATOM 0 H PHE A 41 -0.077 -2.415 1.192 1.00 0.00 H new ATOM 0 HA PHE A 41 -1.650 -0.112 2.363 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -2.386 -3.075 2.009 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.297 -1.951 2.998 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.655 0.447 1.616 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -3.339 -3.480 -0.084 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.897 1.219 -0.386 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -4.587 -2.713 -2.087 1.00 0.00 H new ATOM 0 HZ PHE A 41 -5.364 -0.362 -2.237 1.00 0.00 H new ATOM 658 N THR A 42 -0.401 -0.635 4.456 1.00 0.00 N ATOM 659 CA THR A 42 0.328 -0.991 5.707 1.00 0.00 C ATOM 660 C THR A 42 -0.642 -1.307 6.845 1.00 0.00 C ATOM 661 O THR A 42 -1.719 -0.750 6.937 1.00 0.00 O ATOM 662 CB THR A 42 1.183 0.232 6.045 1.00 0.00 C ATOM 663 OG1 THR A 42 1.528 0.919 4.850 1.00 0.00 O ATOM 664 CG2 THR A 42 2.457 -0.224 6.755 1.00 0.00 C ATOM 0 H THR A 42 -0.644 0.350 4.354 1.00 0.00 H new ATOM 0 HA THR A 42 0.936 -1.886 5.571 1.00 0.00 H new ATOM 0 HB THR A 42 0.619 0.901 6.695 1.00 0.00 H new ATOM 0 HG1 THR A 42 1.934 1.782 5.075 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.069 0.645 6.998 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.194 -0.750 7.673 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.018 -0.892 6.102 1.00 0.00 H new ATOM 672 N THR A 43 -0.257 -2.208 7.710 1.00 0.00 N ATOM 673 CA THR A 43 -1.138 -2.589 8.850 1.00 0.00 C ATOM 674 C THR A 43 -0.703 -1.868 10.129 1.00 0.00 C ATOM 675 O THR A 43 0.111 -0.967 10.102 1.00 0.00 O ATOM 676 CB THR A 43 -0.949 -4.099 9.000 1.00 0.00 C ATOM 677 OG1 THR A 43 0.432 -4.385 9.162 1.00 0.00 O ATOM 678 CG2 THR A 43 -1.477 -4.809 7.753 1.00 0.00 C ATOM 0 H THR A 43 0.636 -2.699 7.674 1.00 0.00 H new ATOM 0 HA THR A 43 -2.179 -2.317 8.675 1.00 0.00 H new ATOM 0 HB THR A 43 -1.499 -4.450 9.873 1.00 0.00 H new ATOM 0 HG1 THR A 43 0.537 -5.270 9.570 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.341 -5.885 7.862 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.537 -4.588 7.630 1.00 0.00 H new ATOM 0 HG23 THR A 43 -0.929 -4.461 6.877 1.00 0.00 H new ATOM 686 N LYS A 44 -1.245 -2.260 11.248 1.00 0.00 N ATOM 687 CA LYS A 44 -0.872 -1.603 12.533 1.00 0.00 C ATOM 688 C LYS A 44 0.445 -2.174 13.070 1.00 0.00 C ATOM 689 O LYS A 44 1.025 -1.646 13.999 1.00 0.00 O ATOM 690 CB LYS A 44 -2.020 -1.928 13.486 1.00 0.00 C ATOM 691 CG LYS A 44 -3.269 -1.157 13.058 1.00 0.00 C ATOM 692 CD LYS A 44 -3.544 -0.039 14.066 1.00 0.00 C ATOM 693 CE LYS A 44 -4.946 0.525 13.830 1.00 0.00 C ATOM 694 NZ LYS A 44 -5.628 0.414 15.149 1.00 0.00 N ATOM 0 H LYS A 44 -1.932 -3.009 11.329 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.723 -0.530 12.415 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.220 -2.999 13.479 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.746 -1.661 14.507 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.128 -0.737 12.062 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.124 -1.830 13.002 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.461 -0.423 15.083 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -2.800 0.751 13.962 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.904 1.561 13.492 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.475 -0.039 13.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.598 0.781 15.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.658 -0.584 15.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.105 0.967 15.858 1.00 0.00 H new ATOM 708 N ARG A 45 0.924 -3.247 12.501 1.00 0.00 N ATOM 709 CA ARG A 45 2.200 -3.838 12.992 1.00 0.00 C ATOM 710 C ARG A 45 3.390 -3.105 12.371 1.00 0.00 C ATOM 711 O ARG A 45 4.475 -3.086 12.917 1.00 0.00 O ATOM 712 CB ARG A 45 2.160 -5.296 12.534 1.00 0.00 C ATOM 713 CG ARG A 45 1.494 -6.150 13.613 1.00 0.00 C ATOM 714 CD ARG A 45 2.551 -7.002 14.317 1.00 0.00 C ATOM 715 NE ARG A 45 2.493 -6.585 15.745 1.00 0.00 N ATOM 716 CZ ARG A 45 2.873 -5.387 16.091 1.00 0.00 C ATOM 717 NH1 ARG A 45 4.145 -5.104 16.171 1.00 0.00 N ATOM 718 NH2 ARG A 45 1.983 -4.471 16.359 1.00 0.00 N ATOM 0 H ARG A 45 0.488 -3.738 11.720 1.00 0.00 H new ATOM 0 HA ARG A 45 2.309 -3.757 14.073 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.609 -5.379 11.597 1.00 0.00 H new ATOM 0 HB3 ARG A 45 3.171 -5.656 12.342 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.987 -5.511 14.336 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.734 -6.791 13.166 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.338 -8.065 14.207 1.00 0.00 H new ATOM 0 HD3 ARG A 45 3.541 -6.830 13.895 1.00 0.00 H new ATOM 0 HE ARG A 45 2.156 -7.237 16.453 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.841 -5.820 15.963 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.443 -4.167 16.442 1.00 0.00 H new ATOM 0 HH21 ARG A 45 0.989 -4.692 16.298 1.00 0.00 H new ATOM 0 HH22 ARG A 45 2.281 -3.534 16.630 1.00 0.00 H new ATOM 732 N GLY A 46 3.191 -2.494 11.235 1.00 0.00 N ATOM 733 CA GLY A 46 4.308 -1.755 10.582 1.00 0.00 C ATOM 734 C GLY A 46 4.721 -2.456 9.282 1.00 0.00 C ATOM 735 O GLY A 46 5.558 -1.968 8.549 1.00 0.00 O ATOM 0 H GLY A 46 2.304 -2.475 10.732 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.001 -0.731 10.369 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.160 -1.698 11.259 1.00 0.00 H new ATOM 739 N LYS A 47 4.146 -3.592 8.980 1.00 0.00 N ATOM 740 CA LYS A 47 4.524 -4.295 7.723 1.00 0.00 C ATOM 741 C LYS A 47 3.645 -3.805 6.568 1.00 0.00 C ATOM 742 O LYS A 47 2.446 -3.662 6.704 1.00 0.00 O ATOM 743 CB LYS A 47 4.296 -5.784 8.006 1.00 0.00 C ATOM 744 CG LYS A 47 2.806 -6.052 8.228 1.00 0.00 C ATOM 745 CD LYS A 47 2.255 -6.854 7.048 1.00 0.00 C ATOM 746 CE LYS A 47 0.893 -7.445 7.418 1.00 0.00 C ATOM 747 NZ LYS A 47 0.707 -8.591 6.485 1.00 0.00 N ATOM 0 H LYS A 47 3.437 -4.058 9.546 1.00 0.00 H new ATOM 0 HA LYS A 47 5.557 -4.105 7.432 1.00 0.00 H new ATOM 0 HB2 LYS A 47 4.661 -6.381 7.171 1.00 0.00 H new ATOM 0 HB3 LYS A 47 4.863 -6.086 8.886 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.658 -6.602 9.157 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.266 -5.110 8.326 1.00 0.00 H new ATOM 0 HD2 LYS A 47 2.158 -6.212 6.173 1.00 0.00 H new ATOM 0 HD3 LYS A 47 2.949 -7.652 6.782 1.00 0.00 H new ATOM 0 HE2 LYS A 47 0.874 -7.774 8.457 1.00 0.00 H new ATOM 0 HE3 LYS A 47 0.098 -6.708 7.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -0.298 -8.673 6.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 1.269 -8.433 5.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.020 -9.469 6.947 1.00 0.00 H new ATOM 761 N LYS A 48 4.231 -3.527 5.437 1.00 0.00 N ATOM 762 CA LYS A 48 3.422 -3.024 4.287 1.00 0.00 C ATOM 763 C LYS A 48 3.061 -4.169 3.333 1.00 0.00 C ATOM 764 O LYS A 48 3.889 -4.989 2.987 1.00 0.00 O ATOM 765 CB LYS A 48 4.315 -2.001 3.571 1.00 0.00 C ATOM 766 CG LYS A 48 4.944 -1.039 4.587 1.00 0.00 C ATOM 767 CD LYS A 48 4.712 0.399 4.131 1.00 0.00 C ATOM 768 CE LYS A 48 5.897 1.274 4.548 1.00 0.00 C ATOM 769 NZ LYS A 48 5.728 1.477 6.013 1.00 0.00 N ATOM 0 H LYS A 48 5.230 -3.625 5.257 1.00 0.00 H new ATOM 0 HA LYS A 48 2.484 -2.583 4.623 1.00 0.00 H new ATOM 0 HB2 LYS A 48 5.098 -2.517 3.016 1.00 0.00 H new ATOM 0 HB3 LYS A 48 3.727 -1.440 2.845 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.506 -1.195 5.573 1.00 0.00 H new ATOM 0 HG3 LYS A 48 6.012 -1.236 4.678 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.588 0.431 3.049 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.792 0.785 4.569 1.00 0.00 H new ATOM 0 HE2 LYS A 48 6.846 0.787 4.324 1.00 0.00 H new ATOM 0 HE3 LYS A 48 5.893 2.225 4.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 6.410 2.188 6.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.761 1.807 6.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.894 0.578 6.509 1.00 0.00 H new ATOM 783 N VAL A 49 1.830 -4.218 2.898 1.00 0.00 N ATOM 784 CA VAL A 49 1.408 -5.296 1.956 1.00 0.00 C ATOM 785 C VAL A 49 1.248 -4.716 0.548 1.00 0.00 C ATOM 786 O VAL A 49 0.696 -3.651 0.370 1.00 0.00 O ATOM 787 CB VAL A 49 0.060 -5.784 2.486 1.00 0.00 C ATOM 788 CG1 VAL A 49 -0.433 -6.949 1.626 1.00 0.00 C ATOM 789 CG2 VAL A 49 0.220 -6.252 3.935 1.00 0.00 C ATOM 0 H VAL A 49 1.097 -3.557 3.155 1.00 0.00 H new ATOM 0 HA VAL A 49 2.136 -6.105 1.896 1.00 0.00 H new ATOM 0 HB VAL A 49 -0.663 -4.969 2.445 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.394 -7.298 2.003 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.547 -6.617 0.594 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.290 -7.763 1.667 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -0.741 -6.600 4.313 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.943 -7.067 3.976 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.572 -5.423 4.548 1.00 0.00 H new ATOM 799 N CYS A 50 1.731 -5.399 -0.453 1.00 0.00 N ATOM 800 CA CYS A 50 1.606 -4.865 -1.841 1.00 0.00 C ATOM 801 C CYS A 50 0.255 -5.248 -2.454 1.00 0.00 C ATOM 802 O CYS A 50 -0.401 -6.174 -2.020 1.00 0.00 O ATOM 803 CB CYS A 50 2.748 -5.518 -2.617 1.00 0.00 C ATOM 804 SG CYS A 50 4.246 -4.519 -2.433 1.00 0.00 S ATOM 0 H CYS A 50 2.204 -6.299 -0.372 1.00 0.00 H new ATOM 0 HA CYS A 50 1.659 -3.777 -1.864 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.923 -6.528 -2.247 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.483 -5.606 -3.671 1.00 0.00 H new ATOM 809 N THR A 51 -0.159 -4.534 -3.466 1.00 0.00 N ATOM 810 CA THR A 51 -1.462 -4.835 -4.126 1.00 0.00 C ATOM 811 C THR A 51 -1.454 -4.290 -5.558 1.00 0.00 C ATOM 812 O THR A 51 -0.426 -3.898 -6.074 1.00 0.00 O ATOM 813 CB THR A 51 -2.511 -4.108 -3.282 1.00 0.00 C ATOM 814 OG1 THR A 51 -2.046 -2.802 -2.976 1.00 0.00 O ATOM 815 CG2 THR A 51 -2.753 -4.883 -1.986 1.00 0.00 C ATOM 0 H THR A 51 0.354 -3.749 -3.867 1.00 0.00 H new ATOM 0 HA THR A 51 -1.662 -5.905 -4.188 1.00 0.00 H new ATOM 0 HB THR A 51 -3.445 -4.040 -3.840 1.00 0.00 H new ATOM 0 HG1 THR A 51 -2.493 -2.477 -2.166 1.00 0.00 H new ATOM 0 HG21 THR A 51 -3.500 -4.364 -1.386 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.110 -5.885 -2.223 1.00 0.00 H new ATOM 0 HG23 THR A 51 -1.821 -4.953 -1.424 1.00 0.00 H new ATOM 823 N HIS A 52 -2.587 -4.257 -6.205 1.00 0.00 N ATOM 824 CA HIS A 52 -2.630 -3.736 -7.598 1.00 0.00 C ATOM 825 C HIS A 52 -3.678 -2.622 -7.719 1.00 0.00 C ATOM 826 O HIS A 52 -4.754 -2.727 -7.168 1.00 0.00 O ATOM 827 CB HIS A 52 -3.019 -4.937 -8.461 1.00 0.00 C ATOM 828 CG HIS A 52 -2.035 -5.089 -9.591 1.00 0.00 C ATOM 829 ND1 HIS A 52 -0.772 -4.583 -9.785 1.00 0.00 N flip ATOM 830 CD2 HIS A 52 -2.314 -5.850 -10.714 1.00 0.00 C flip ATOM 831 CE1 HIS A 52 -0.275 -5.021 -11.008 1.00 0.00 C flip ATOM 832 NE2 HIS A 52 -1.242 -5.781 -11.527 1.00 0.00 N flip ATOM 0 H HIS A 52 -3.483 -4.568 -5.829 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.677 -3.306 -7.905 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -3.035 -5.843 -7.855 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -4.025 -4.802 -8.858 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -3.225 -6.399 -10.903 1.00 0.00 H new ATOM 0 HE1 HIS A 52 0.687 -4.795 -11.444 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -1.177 -6.252 -12.429 1.00 0.00 H new ATOM 840 N PRO A 53 -3.337 -1.585 -8.443 1.00 0.00 N ATOM 841 CA PRO A 53 -4.279 -0.453 -8.628 1.00 0.00 C ATOM 842 C PRO A 53 -5.450 -0.879 -9.518 1.00 0.00 C ATOM 843 O PRO A 53 -6.552 -0.382 -9.390 1.00 0.00 O ATOM 844 CB PRO A 53 -3.429 0.615 -9.314 1.00 0.00 C ATOM 845 CG PRO A 53 -2.336 -0.145 -9.994 1.00 0.00 C ATOM 846 CD PRO A 53 -2.067 -1.364 -9.152 1.00 0.00 C ATOM 0 HA PRO A 53 -4.718 -0.101 -7.695 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -4.017 1.188 -10.031 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -3.027 1.325 -8.591 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -2.633 -0.430 -11.003 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -1.439 0.467 -10.086 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -1.796 -2.223 -9.766 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -1.244 -1.197 -8.457 1.00 0.00 H new ATOM 854 N ARG A 54 -5.222 -1.801 -10.414 1.00 0.00 N ATOM 855 CA ARG A 54 -6.328 -2.263 -11.303 1.00 0.00 C ATOM 856 C ARG A 54 -7.425 -2.923 -10.466 1.00 0.00 C ATOM 857 O ARG A 54 -8.602 -2.729 -10.701 1.00 0.00 O ATOM 858 CB ARG A 54 -5.682 -3.281 -12.244 1.00 0.00 C ATOM 859 CG ARG A 54 -6.703 -3.739 -13.288 1.00 0.00 C ATOM 860 CD ARG A 54 -6.808 -2.687 -14.393 1.00 0.00 C ATOM 861 NE ARG A 54 -5.558 -2.849 -15.188 1.00 0.00 N ATOM 862 CZ ARG A 54 -5.354 -3.945 -15.870 1.00 0.00 C ATOM 863 NH1 ARG A 54 -6.365 -4.621 -16.345 1.00 0.00 N ATOM 864 NH2 ARG A 54 -4.136 -4.367 -16.078 1.00 0.00 N ATOM 0 H ARG A 54 -4.321 -2.253 -10.569 1.00 0.00 H new ATOM 0 HA ARG A 54 -6.792 -1.444 -11.852 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.817 -2.837 -12.737 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -5.320 -4.137 -11.675 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -6.402 -4.697 -13.711 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -7.676 -3.889 -12.820 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -7.693 -2.847 -15.009 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -6.886 -1.682 -13.977 1.00 0.00 H new ATOM 0 HE ARG A 54 -4.861 -2.104 -15.200 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -7.318 -4.294 -16.184 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -6.202 -5.476 -16.877 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -3.344 -3.841 -15.708 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -3.977 -5.222 -16.610 1.00 0.00 H new ATOM 878 N LYS A 55 -7.048 -3.696 -9.484 1.00 0.00 N ATOM 879 CA LYS A 55 -8.071 -4.361 -8.626 1.00 0.00 C ATOM 880 C LYS A 55 -8.967 -3.301 -7.981 1.00 0.00 C ATOM 881 O LYS A 55 -8.525 -2.508 -7.172 1.00 0.00 O ATOM 882 CB LYS A 55 -7.267 -5.117 -7.566 1.00 0.00 C ATOM 883 CG LYS A 55 -7.262 -6.613 -7.897 1.00 0.00 C ATOM 884 CD LYS A 55 -6.224 -6.894 -8.989 1.00 0.00 C ATOM 885 CE LYS A 55 -4.927 -7.396 -8.348 1.00 0.00 C ATOM 886 NZ LYS A 55 -5.212 -8.804 -7.953 1.00 0.00 N ATOM 0 H LYS A 55 -6.078 -3.896 -9.239 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.722 -5.031 -9.187 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -6.245 -4.738 -7.531 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -7.702 -4.954 -6.580 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -7.031 -7.193 -7.003 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -8.251 -6.925 -8.232 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -6.608 -7.638 -9.687 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -6.031 -5.988 -9.563 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.094 -7.344 -9.049 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.654 -6.791 -7.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -5.062 -8.915 -6.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.199 -9.037 -8.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -4.575 -9.445 -8.468 1.00 0.00 H new ATOM 900 N LYS A 56 -10.219 -3.268 -8.345 1.00 0.00 N ATOM 901 CA LYS A 56 -11.142 -2.246 -7.770 1.00 0.00 C ATOM 902 C LYS A 56 -11.072 -2.243 -6.241 1.00 0.00 C ATOM 903 O LYS A 56 -11.021 -1.200 -5.619 1.00 0.00 O ATOM 904 CB LYS A 56 -12.538 -2.656 -8.238 1.00 0.00 C ATOM 905 CG LYS A 56 -13.190 -1.481 -8.968 1.00 0.00 C ATOM 906 CD LYS A 56 -14.198 -2.008 -9.990 1.00 0.00 C ATOM 907 CE LYS A 56 -15.615 -1.844 -9.439 1.00 0.00 C ATOM 908 NZ LYS A 56 -16.507 -1.979 -10.624 1.00 0.00 N ATOM 0 H LYS A 56 -10.645 -3.906 -9.017 1.00 0.00 H new ATOM 0 HA LYS A 56 -10.878 -1.240 -8.095 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -12.473 -3.520 -8.900 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -13.148 -2.953 -7.385 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -13.690 -0.828 -8.253 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -12.428 -0.883 -9.468 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -14.097 -1.465 -10.930 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -13.999 -3.058 -10.205 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -15.837 -2.603 -8.689 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -15.742 -0.874 -8.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -17.498 -1.878 -10.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -16.277 -1.239 -11.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -16.370 -2.914 -11.057 1.00 0.00 H new ATOM 922 N TRP A 57 -11.082 -3.392 -5.625 1.00 0.00 N ATOM 923 CA TRP A 57 -11.028 -3.430 -4.136 1.00 0.00 C ATOM 924 C TRP A 57 -9.818 -2.620 -3.629 1.00 0.00 C ATOM 925 O TRP A 57 -9.881 -1.966 -2.607 1.00 0.00 O ATOM 926 CB TRP A 57 -10.941 -4.931 -3.777 1.00 0.00 C ATOM 927 CG TRP A 57 -9.517 -5.388 -3.668 1.00 0.00 C ATOM 928 CD1 TRP A 57 -8.876 -6.172 -4.565 1.00 0.00 C ATOM 929 CD2 TRP A 57 -8.557 -5.099 -2.615 1.00 0.00 C ATOM 930 NE1 TRP A 57 -7.580 -6.380 -4.127 1.00 0.00 N ATOM 931 CE2 TRP A 57 -7.335 -5.737 -2.930 1.00 0.00 C ATOM 932 CE3 TRP A 57 -8.627 -4.348 -1.428 1.00 0.00 C ATOM 933 CZ2 TRP A 57 -6.223 -5.634 -2.095 1.00 0.00 C ATOM 934 CZ3 TRP A 57 -7.509 -4.244 -0.586 1.00 0.00 C ATOM 935 CH2 TRP A 57 -6.310 -4.885 -0.919 1.00 0.00 C ATOM 0 H TRP A 57 -11.125 -4.302 -6.084 1.00 0.00 H new ATOM 0 HA TRP A 57 -11.898 -2.976 -3.662 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -11.455 -5.111 -2.833 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -11.456 -5.519 -4.537 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -9.305 -6.570 -5.473 1.00 0.00 H new ATOM 0 HE1 TRP A 57 -6.890 -6.940 -4.627 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -9.547 -3.848 -1.163 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -5.300 -6.130 -2.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -7.574 -3.666 0.324 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -5.453 -4.801 -0.267 1.00 0.00 H new ATOM 946 N VAL A 58 -8.724 -2.658 -4.344 1.00 0.00 N ATOM 947 CA VAL A 58 -7.520 -1.889 -3.912 1.00 0.00 C ATOM 948 C VAL A 58 -7.818 -0.391 -3.964 1.00 0.00 C ATOM 949 O VAL A 58 -7.581 0.333 -3.017 1.00 0.00 O ATOM 950 CB VAL A 58 -6.433 -2.256 -4.920 1.00 0.00 C ATOM 951 CG1 VAL A 58 -5.148 -1.492 -4.599 1.00 0.00 C ATOM 952 CG2 VAL A 58 -6.169 -3.761 -4.842 1.00 0.00 C ATOM 0 H VAL A 58 -8.612 -3.188 -5.208 1.00 0.00 H new ATOM 0 HA VAL A 58 -7.219 -2.122 -2.891 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.762 -1.990 -5.925 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -4.376 -1.758 -5.321 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -5.339 -0.420 -4.651 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -4.811 -1.752 -3.596 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -5.394 -4.032 -5.559 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -5.840 -4.021 -3.836 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -7.085 -4.304 -5.076 1.00 0.00 H new ATOM 962 N GLN A 59 -8.356 0.077 -5.058 1.00 0.00 N ATOM 963 CA GLN A 59 -8.690 1.522 -5.158 1.00 0.00 C ATOM 964 C GLN A 59 -9.629 1.891 -4.014 1.00 0.00 C ATOM 965 O GLN A 59 -9.701 3.027 -3.592 1.00 0.00 O ATOM 966 CB GLN A 59 -9.393 1.677 -6.507 1.00 0.00 C ATOM 967 CG GLN A 59 -8.385 1.463 -7.637 1.00 0.00 C ATOM 968 CD GLN A 59 -8.493 2.613 -8.640 1.00 0.00 C ATOM 969 OE1 GLN A 59 -8.688 3.750 -8.259 1.00 0.00 O ATOM 970 NE2 GLN A 59 -8.375 2.364 -9.915 1.00 0.00 N ATOM 0 H GLN A 59 -8.577 -0.479 -5.884 1.00 0.00 H new ATOM 0 HA GLN A 59 -7.815 2.169 -5.091 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -10.206 0.956 -6.590 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -9.837 2.669 -6.585 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -7.374 1.413 -7.232 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -8.577 0.513 -8.135 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -8.211 1.410 -10.235 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -8.446 3.124 -10.592 1.00 0.00 H new ATOM 979 N LYS A 60 -10.342 0.924 -3.502 1.00 0.00 N ATOM 980 CA LYS A 60 -11.266 1.201 -2.377 1.00 0.00 C ATOM 981 C LYS A 60 -10.462 1.366 -1.088 1.00 0.00 C ATOM 982 O LYS A 60 -10.785 2.176 -0.240 1.00 0.00 O ATOM 983 CB LYS A 60 -12.177 -0.024 -2.297 1.00 0.00 C ATOM 984 CG LYS A 60 -13.606 0.423 -1.980 1.00 0.00 C ATOM 985 CD LYS A 60 -14.047 -0.181 -0.646 1.00 0.00 C ATOM 986 CE LYS A 60 -15.518 0.156 -0.394 1.00 0.00 C ATOM 987 NZ LYS A 60 -15.960 -0.810 0.651 1.00 0.00 N ATOM 0 H LYS A 60 -10.321 -0.046 -3.818 1.00 0.00 H new ATOM 0 HA LYS A 60 -11.841 2.116 -2.519 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -12.156 -0.569 -3.241 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -11.819 -0.707 -1.527 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -13.656 1.511 -1.933 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -14.282 0.107 -2.775 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -13.908 -1.262 -0.661 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -13.430 0.209 0.163 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -15.635 1.185 -0.055 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -16.109 0.051 -1.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -16.961 -0.642 0.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -15.843 -1.781 0.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -15.384 -0.682 1.508 1.00 0.00 H new ATOM 1001 N TYR A 61 -9.403 0.612 -0.936 1.00 0.00 N ATOM 1002 CA TYR A 61 -8.578 0.744 0.297 1.00 0.00 C ATOM 1003 C TYR A 61 -7.741 2.020 0.220 1.00 0.00 C ATOM 1004 O TYR A 61 -7.478 2.664 1.215 1.00 0.00 O ATOM 1005 CB TYR A 61 -7.681 -0.493 0.321 1.00 0.00 C ATOM 1006 CG TYR A 61 -8.300 -1.549 1.206 1.00 0.00 C ATOM 1007 CD1 TYR A 61 -9.601 -2.000 0.957 1.00 0.00 C ATOM 1008 CD2 TYR A 61 -7.568 -2.082 2.275 1.00 0.00 C ATOM 1009 CE1 TYR A 61 -10.171 -2.983 1.776 1.00 0.00 C ATOM 1010 CE2 TYR A 61 -8.137 -3.065 3.093 1.00 0.00 C ATOM 1011 CZ TYR A 61 -9.439 -3.515 2.844 1.00 0.00 C ATOM 1012 OH TYR A 61 -10.000 -4.484 3.650 1.00 0.00 O ATOM 0 H TYR A 61 -9.078 -0.083 -1.608 1.00 0.00 H new ATOM 0 HA TYR A 61 -9.186 0.810 1.199 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -7.552 -0.881 -0.689 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -6.690 -0.229 0.691 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -10.166 -1.590 0.133 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -6.564 -1.734 2.468 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -11.175 -3.330 1.583 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -7.572 -3.476 3.916 1.00 0.00 H new ATOM 0 HH TYR A 61 -9.503 -4.536 4.493 1.00 0.00 H new ATOM 1022 N ILE A 62 -7.332 2.400 -0.961 1.00 0.00 N ATOM 1023 CA ILE A 62 -6.526 3.646 -1.101 1.00 0.00 C ATOM 1024 C ILE A 62 -7.395 4.851 -0.744 1.00 0.00 C ATOM 1025 O ILE A 62 -7.042 5.657 0.092 1.00 0.00 O ATOM 1026 CB ILE A 62 -6.106 3.703 -2.570 1.00 0.00 C ATOM 1027 CG1 ILE A 62 -5.312 2.444 -2.928 1.00 0.00 C ATOM 1028 CG2 ILE A 62 -5.226 4.934 -2.798 1.00 0.00 C ATOM 1029 CD1 ILE A 62 -5.188 2.339 -4.449 1.00 0.00 C ATOM 0 H ILE A 62 -7.521 1.903 -1.832 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.658 3.656 -0.442 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.995 3.763 -3.198 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -4.322 2.483 -2.473 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.811 1.560 -2.531 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.925 4.977 -3.845 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.786 5.834 -2.544 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -4.339 4.869 -2.168 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -4.623 1.443 -4.707 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -6.182 2.281 -4.892 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -4.670 3.218 -4.833 1.00 0.00 H new ATOM 1041 N SER A 63 -8.541 4.970 -1.361 1.00 0.00 N ATOM 1042 CA SER A 63 -9.438 6.113 -1.036 1.00 0.00 C ATOM 1043 C SER A 63 -9.736 6.105 0.462 1.00 0.00 C ATOM 1044 O SER A 63 -9.848 7.138 1.093 1.00 0.00 O ATOM 1045 CB SER A 63 -10.712 5.868 -1.844 1.00 0.00 C ATOM 1046 OG SER A 63 -10.767 6.789 -2.926 1.00 0.00 O ATOM 0 H SER A 63 -8.892 4.328 -2.072 1.00 0.00 H new ATOM 0 HA SER A 63 -8.997 7.080 -1.278 1.00 0.00 H new ATOM 0 HB2 SER A 63 -10.726 4.845 -2.221 1.00 0.00 H new ATOM 0 HB3 SER A 63 -11.589 5.985 -1.207 1.00 0.00 H new ATOM 0 HG SER A 63 -11.582 6.633 -3.447 1.00 0.00 H new ATOM 1052 N LEU A 64 -9.852 4.938 1.038 1.00 0.00 N ATOM 1053 CA LEU A 64 -10.125 4.852 2.501 1.00 0.00 C ATOM 1054 C LEU A 64 -8.866 5.243 3.279 1.00 0.00 C ATOM 1055 O LEU A 64 -8.835 6.249 3.959 1.00 0.00 O ATOM 1056 CB LEU A 64 -10.485 3.387 2.754 1.00 0.00 C ATOM 1057 CG LEU A 64 -12.007 3.240 2.804 1.00 0.00 C ATOM 1058 CD1 LEU A 64 -12.391 1.788 2.518 1.00 0.00 C ATOM 1059 CD2 LEU A 64 -12.511 3.635 4.194 1.00 0.00 C ATOM 0 H LEU A 64 -9.769 4.042 0.558 1.00 0.00 H new ATOM 0 HA LEU A 64 -10.924 5.521 2.820 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -10.073 2.758 1.964 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -10.045 3.050 3.692 1.00 0.00 H new ATOM 0 HG LEU A 64 -12.459 3.889 2.054 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -13.475 1.685 2.554 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -12.032 1.505 1.529 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -11.940 1.138 3.267 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -13.595 3.531 4.231 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -12.058 2.986 4.943 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -12.239 4.670 4.399 1.00 0.00 H new ATOM 1071 N LEU A 65 -7.822 4.463 3.176 1.00 0.00 N ATOM 1072 CA LEU A 65 -6.569 4.808 3.905 1.00 0.00 C ATOM 1073 C LEU A 65 -6.118 6.217 3.505 1.00 0.00 C ATOM 1074 O LEU A 65 -6.285 7.165 4.245 1.00 0.00 O ATOM 1075 CB LEU A 65 -5.545 3.749 3.472 1.00 0.00 C ATOM 1076 CG LEU A 65 -5.937 2.379 4.051 1.00 0.00 C ATOM 1077 CD1 LEU A 65 -4.842 1.353 3.749 1.00 0.00 C ATOM 1078 CD2 LEU A 65 -6.109 2.485 5.567 1.00 0.00 C ATOM 0 H LEU A 65 -7.784 3.607 2.622 1.00 0.00 H new ATOM 0 HA LEU A 65 -6.695 4.810 4.988 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -5.501 3.695 2.384 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -4.550 4.029 3.818 1.00 0.00 H new ATOM 0 HG LEU A 65 -6.875 2.062 3.595 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -5.126 0.385 4.162 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -4.714 1.264 2.670 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -3.904 1.678 4.200 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -6.387 1.511 5.971 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -5.172 2.811 6.018 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -6.892 3.209 5.795 1.00 0.00 H new