USER MOD reduce.3.24.130724 H: found=0, std=0, add=516, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 517 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 41 MET CE :methyl -175:sc= 0 (180deg=-0.0285) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= 1 K(o=1,f=-0.014) USER MOD Single : A 61 GLN : amide:sc= 0.361 K(o=0.36,f=-0.33) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot -170:sc= 0 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 MET CE :methyl -174:sc= 0 (180deg=-0.0541) USER MOD Single : A 84 SER OG : rot 15:sc= 0.00181 USER MOD Single : A 85 THR OG1 : rot 127:sc= 0.498 USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 101 N LEU A 38 -7.463 6.681 -4.695 1.00 0.00 N ATOM 102 CA LEU A 38 -8.315 7.284 -3.667 1.00 0.00 C ATOM 103 C LEU A 38 -8.261 6.468 -2.364 1.00 0.00 C ATOM 104 O LEU A 38 -7.991 7.036 -1.312 1.00 0.00 O ATOM 105 CB LEU A 38 -9.743 7.400 -4.243 1.00 0.00 C ATOM 106 CG LEU A 38 -10.626 8.502 -3.634 1.00 0.00 C ATOM 107 CD1 LEU A 38 -11.950 8.515 -4.395 1.00 0.00 C ATOM 108 CD2 LEU A 38 -10.939 8.280 -2.153 1.00 0.00 C ATOM 0 HA LEU A 38 -7.961 8.281 -3.405 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -9.668 7.574 -5.316 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -10.247 6.443 -4.109 1.00 0.00 H new ATOM 0 HG LEU A 38 -10.079 9.441 -3.715 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -12.598 9.289 -3.984 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -11.762 8.721 -5.449 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -12.436 7.544 -4.296 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -11.565 9.094 -1.788 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -11.466 7.334 -2.030 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -10.009 8.254 -1.585 1.00 0.00 H new ATOM 120 N ILE A 39 -8.420 5.136 -2.424 1.00 0.00 N ATOM 121 CA ILE A 39 -8.333 4.258 -1.238 1.00 0.00 C ATOM 122 C ILE A 39 -6.953 4.357 -0.566 1.00 0.00 C ATOM 123 O ILE A 39 -6.845 4.598 0.636 1.00 0.00 O ATOM 124 CB ILE A 39 -8.667 2.796 -1.638 1.00 0.00 C ATOM 125 CG1 ILE A 39 -10.121 2.607 -2.127 1.00 0.00 C ATOM 126 CG2 ILE A 39 -8.385 1.790 -0.510 1.00 0.00 C ATOM 127 CD1 ILE A 39 -11.224 2.937 -1.112 1.00 0.00 C ATOM 0 H ILE A 39 -8.612 4.635 -3.292 1.00 0.00 H new ATOM 0 HA ILE A 39 -9.067 4.592 -0.504 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.997 2.591 -2.473 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.270 3.229 -3.009 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.245 1.571 -2.443 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -8.637 0.785 -0.847 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -7.329 1.829 -0.244 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -8.989 2.042 0.362 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.200 2.767 -1.567 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -11.116 2.297 -0.236 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -11.141 3.981 -0.811 1.00 0.00 H new ATOM 139 N VAL A 40 -5.888 4.165 -1.353 1.00 0.00 N ATOM 140 CA VAL A 40 -4.489 4.202 -0.881 1.00 0.00 C ATOM 141 C VAL A 40 -3.994 5.622 -0.562 1.00 0.00 C ATOM 142 O VAL A 40 -3.274 5.822 0.417 1.00 0.00 O ATOM 143 CB VAL A 40 -3.551 3.478 -1.877 1.00 0.00 C ATOM 144 CG1 VAL A 40 -4.029 2.033 -2.121 1.00 0.00 C ATOM 145 CG2 VAL A 40 -3.414 4.200 -3.228 1.00 0.00 C ATOM 0 H VAL A 40 -5.970 3.976 -2.352 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.465 3.662 0.066 1.00 0.00 H new ATOM 0 HB VAL A 40 -2.567 3.478 -1.409 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -3.357 1.541 -2.824 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.031 1.486 -1.178 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.038 2.048 -2.534 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.742 3.636 -3.875 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -4.393 4.277 -3.700 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.009 5.199 -3.067 1.00 0.00 H new ATOM 155 N MET A 41 -4.431 6.614 -1.351 1.00 0.00 N ATOM 156 CA MET A 41 -4.023 8.028 -1.248 1.00 0.00 C ATOM 157 C MET A 41 -4.865 8.790 -0.213 1.00 0.00 C ATOM 158 O MET A 41 -5.419 9.860 -0.482 1.00 0.00 O ATOM 159 CB MET A 41 -4.035 8.725 -2.626 1.00 0.00 C ATOM 160 CG MET A 41 -3.137 8.028 -3.660 1.00 0.00 C ATOM 161 SD MET A 41 -2.350 9.094 -4.906 1.00 0.00 S ATOM 162 CE MET A 41 -3.722 10.140 -5.462 1.00 0.00 C ATOM 0 H MET A 41 -5.100 6.452 -2.104 1.00 0.00 H new ATOM 0 HA MET A 41 -2.993 8.042 -0.891 1.00 0.00 H new ATOM 0 HB2 MET A 41 -5.057 8.755 -3.003 1.00 0.00 H new ATOM 0 HB3 MET A 41 -3.708 9.758 -2.507 1.00 0.00 H new ATOM 0 HG2 MET A 41 -2.352 7.494 -3.124 1.00 0.00 H new ATOM 0 HG3 MET A 41 -3.734 7.279 -4.180 1.00 0.00 H new ATOM 0 HE1 MET A 41 -3.388 10.771 -6.285 1.00 0.00 H new ATOM 0 HE2 MET A 41 -4.546 9.511 -5.799 1.00 0.00 H new ATOM 0 HE3 MET A 41 -4.059 10.768 -4.637 1.00 0.00 H new ATOM 172 N ARG A 42 -4.998 8.199 0.982 1.00 0.00 N ATOM 173 CA ARG A 42 -5.688 8.818 2.120 1.00 0.00 C ATOM 174 C ARG A 42 -5.131 8.393 3.473 1.00 0.00 C ATOM 175 O ARG A 42 -4.856 9.263 4.291 1.00 0.00 O ATOM 176 CB ARG A 42 -7.208 8.548 2.017 1.00 0.00 C ATOM 177 CG ARG A 42 -8.027 9.715 2.579 1.00 0.00 C ATOM 178 CD ARG A 42 -8.020 10.919 1.625 1.00 0.00 C ATOM 179 NE ARG A 42 -8.571 12.110 2.282 1.00 0.00 N ATOM 180 CZ ARG A 42 -8.960 13.232 1.713 1.00 0.00 C ATOM 181 NH1 ARG A 42 -8.934 13.447 0.425 1.00 0.00 N ATOM 182 NH2 ARG A 42 -9.480 14.147 2.463 1.00 0.00 N ATOM 0 H ARG A 42 -4.627 7.271 1.187 1.00 0.00 H new ATOM 0 HA ARG A 42 -5.508 9.892 2.063 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -7.479 8.381 0.974 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -7.454 7.635 2.560 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -9.054 9.391 2.750 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -7.621 10.013 3.546 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -7.001 11.120 1.294 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -8.605 10.686 0.735 1.00 0.00 H new ATOM 0 HE ARG A 42 -8.663 12.063 3.297 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -8.597 12.721 -0.207 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -9.251 14.341 0.051 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -9.579 13.989 3.466 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -9.791 15.027 2.052 1.00 0.00 H new ATOM 196 N VAL A 43 -4.922 7.092 3.697 1.00 0.00 N ATOM 197 CA VAL A 43 -4.338 6.582 4.955 1.00 0.00 C ATOM 198 C VAL A 43 -2.813 6.708 5.007 1.00 0.00 C ATOM 199 O VAL A 43 -2.268 7.223 5.978 1.00 0.00 O ATOM 200 CB VAL A 43 -4.814 5.146 5.305 1.00 0.00 C ATOM 201 CG1 VAL A 43 -6.336 5.040 5.131 1.00 0.00 C ATOM 202 CG2 VAL A 43 -4.147 4.004 4.522 1.00 0.00 C ATOM 0 H VAL A 43 -5.149 6.362 3.021 1.00 0.00 H new ATOM 0 HA VAL A 43 -4.726 7.237 5.735 1.00 0.00 H new ATOM 0 HB VAL A 43 -4.508 5.008 6.342 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -6.661 4.029 5.379 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.828 5.752 5.793 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -6.600 5.263 4.097 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.558 3.049 4.850 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.337 4.134 3.457 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.072 4.018 4.703 1.00 0.00 H new ATOM 212 N ILE A 44 -2.105 6.288 3.948 1.00 0.00 N ATOM 213 CA ILE A 44 -0.641 6.106 3.974 1.00 0.00 C ATOM 214 C ILE A 44 0.135 7.419 4.141 1.00 0.00 C ATOM 215 O ILE A 44 1.086 7.485 4.915 1.00 0.00 O ATOM 216 CB ILE A 44 -0.194 5.368 2.695 1.00 0.00 C ATOM 217 CG1 ILE A 44 -0.882 3.986 2.635 1.00 0.00 C ATOM 218 CG2 ILE A 44 1.339 5.236 2.671 1.00 0.00 C ATOM 219 CD1 ILE A 44 -0.720 3.276 1.291 1.00 0.00 C ATOM 0 H ILE A 44 -2.529 6.064 3.048 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.406 5.508 4.855 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.491 5.938 1.815 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -0.473 3.352 3.422 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.944 4.110 2.845 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.645 4.714 1.765 1.00 0.00 H new ATOM 0 HG22 ILE A 44 1.790 6.228 2.688 1.00 0.00 H new ATOM 0 HG23 ILE A 44 1.669 4.672 3.544 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -1.229 2.313 1.325 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.154 3.889 0.501 1.00 0.00 H new ATOM 0 HD13 ILE A 44 0.339 3.120 1.088 1.00 0.00 H new ATOM 231 N TRP A 45 -0.300 8.460 3.436 1.00 0.00 N ATOM 232 CA TRP A 45 0.320 9.795 3.492 1.00 0.00 C ATOM 233 C TRP A 45 0.363 10.344 4.930 1.00 0.00 C ATOM 234 O TRP A 45 1.312 11.026 5.327 1.00 0.00 O ATOM 235 CB TRP A 45 -0.434 10.712 2.501 1.00 0.00 C ATOM 236 CG TRP A 45 -0.725 12.123 2.922 1.00 0.00 C ATOM 237 CD1 TRP A 45 0.187 13.022 3.362 1.00 0.00 C ATOM 238 CD2 TRP A 45 -2.009 12.828 2.938 1.00 0.00 C ATOM 239 NE1 TRP A 45 -0.448 14.190 3.720 1.00 0.00 N ATOM 240 CE2 TRP A 45 -1.797 14.144 3.448 1.00 0.00 C ATOM 241 CE3 TRP A 45 -3.331 12.497 2.561 1.00 0.00 C ATOM 242 CZ2 TRP A 45 -2.832 15.081 3.580 1.00 0.00 C ATOM 243 CZ3 TRP A 45 -4.379 13.433 2.677 1.00 0.00 C ATOM 244 CH2 TRP A 45 -4.133 14.722 3.185 1.00 0.00 C ATOM 0 H TRP A 45 -1.098 8.408 2.803 1.00 0.00 H new ATOM 0 HA TRP A 45 1.366 9.744 3.189 1.00 0.00 H new ATOM 0 HB2 TRP A 45 0.145 10.752 1.578 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -1.383 10.234 2.261 1.00 0.00 H new ATOM 0 HD1 TRP A 45 1.251 12.849 3.423 1.00 0.00 H new ATOM 0 HE1 TRP A 45 0.024 14.993 4.136 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -3.542 11.510 2.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -2.633 16.064 3.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -5.378 13.158 2.374 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -4.941 15.433 3.271 1.00 0.00 H new ATOM 255 N SER A 46 -0.671 10.010 5.709 1.00 0.00 N ATOM 256 CA SER A 46 -0.834 10.456 7.102 1.00 0.00 C ATOM 257 C SER A 46 0.079 9.685 8.060 1.00 0.00 C ATOM 258 O SER A 46 0.600 10.242 9.028 1.00 0.00 O ATOM 259 CB SER A 46 -2.300 10.271 7.505 1.00 0.00 C ATOM 260 OG SER A 46 -2.531 10.702 8.832 1.00 0.00 O ATOM 0 H SER A 46 -1.432 9.412 5.387 1.00 0.00 H new ATOM 0 HA SER A 46 -0.550 11.506 7.168 1.00 0.00 H new ATOM 0 HB2 SER A 46 -2.939 10.831 6.823 1.00 0.00 H new ATOM 0 HB3 SER A 46 -2.575 9.221 7.409 1.00 0.00 H new ATOM 0 HG SER A 46 -3.476 10.572 9.058 1.00 0.00 H new ATOM 266 N LEU A 47 0.293 8.406 7.755 1.00 0.00 N ATOM 267 CA LEU A 47 1.063 7.420 8.480 1.00 0.00 C ATOM 268 C LEU A 47 2.568 7.729 8.517 1.00 0.00 C ATOM 269 O LEU A 47 3.159 7.782 9.593 1.00 0.00 O ATOM 270 CB LEU A 47 0.735 6.102 7.750 1.00 0.00 C ATOM 271 CG LEU A 47 0.096 5.089 8.691 1.00 0.00 C ATOM 272 CD1 LEU A 47 -0.774 4.127 7.894 1.00 0.00 C ATOM 273 CD2 LEU A 47 1.247 4.401 9.394 1.00 0.00 C ATOM 0 H LEU A 47 -0.112 8.004 6.910 1.00 0.00 H new ATOM 0 HA LEU A 47 0.803 7.389 9.538 1.00 0.00 H new ATOM 0 HB2 LEU A 47 0.061 6.304 6.918 1.00 0.00 H new ATOM 0 HB3 LEU A 47 1.647 5.682 7.326 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.565 5.547 9.427 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -1.230 3.403 8.570 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.556 4.685 7.379 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -0.160 3.603 7.162 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.857 3.657 10.088 1.00 0.00 H new ATOM 0 HD22 LEU A 47 1.883 3.911 8.657 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.831 5.139 9.944 1.00 0.00 H new ATOM 285 N GLY A 48 3.162 7.953 7.344 1.00 0.00 N ATOM 286 CA GLY A 48 4.550 8.407 7.141 1.00 0.00 C ATOM 287 C GLY A 48 5.364 7.397 6.331 1.00 0.00 C ATOM 288 O GLY A 48 5.885 7.706 5.261 1.00 0.00 O ATOM 0 H GLY A 48 2.668 7.818 6.462 1.00 0.00 H new ATOM 0 HA2 GLY A 48 4.547 9.368 6.626 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.026 8.565 8.109 1.00 0.00 H new ATOM 292 N GLU A 49 5.376 6.155 6.813 1.00 0.00 N ATOM 293 CA GLU A 49 5.854 4.961 6.130 1.00 0.00 C ATOM 294 C GLU A 49 4.949 3.785 6.535 1.00 0.00 C ATOM 295 O GLU A 49 4.441 3.764 7.657 1.00 0.00 O ATOM 296 CB GLU A 49 7.346 4.713 6.428 1.00 0.00 C ATOM 297 CG GLU A 49 7.766 4.249 7.837 1.00 0.00 C ATOM 298 CD GLU A 49 8.168 5.391 8.790 1.00 0.00 C ATOM 299 OE1 GLU A 49 9.357 5.801 8.769 1.00 0.00 O ATOM 300 OE2 GLU A 49 7.357 5.814 9.637 1.00 0.00 O ATOM 0 H GLU A 49 5.030 5.946 7.750 1.00 0.00 H new ATOM 0 HA GLU A 49 5.794 5.084 5.049 1.00 0.00 H new ATOM 0 HB2 GLU A 49 7.703 3.967 5.717 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.881 5.638 6.215 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.942 3.693 8.284 1.00 0.00 H new ATOM 0 HG3 GLU A 49 8.604 3.558 7.744 1.00 0.00 H new ATOM 307 N ALA A 50 4.704 2.806 5.652 1.00 0.00 N ATOM 308 CA ALA A 50 3.806 1.699 5.986 1.00 0.00 C ATOM 309 C ALA A 50 4.314 0.361 5.435 1.00 0.00 C ATOM 310 O ALA A 50 4.941 0.303 4.380 1.00 0.00 O ATOM 311 CB ALA A 50 2.399 2.014 5.464 1.00 0.00 C ATOM 0 H ALA A 50 5.109 2.760 4.717 1.00 0.00 H new ATOM 0 HA ALA A 50 3.774 1.595 7.071 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.727 1.192 5.711 1.00 0.00 H new ATOM 0 HB2 ALA A 50 2.036 2.931 5.928 1.00 0.00 H new ATOM 0 HB3 ALA A 50 2.433 2.143 4.382 1.00 0.00 H new ATOM 317 N ARG A 51 4.017 -0.733 6.139 1.00 0.00 N ATOM 318 CA ARG A 51 4.421 -2.097 5.739 1.00 0.00 C ATOM 319 C ARG A 51 3.269 -2.782 4.988 1.00 0.00 C ATOM 320 O ARG A 51 2.135 -2.340 5.083 1.00 0.00 O ATOM 321 CB ARG A 51 4.974 -2.875 6.951 1.00 0.00 C ATOM 322 CG ARG A 51 6.385 -2.347 7.274 1.00 0.00 C ATOM 323 CD ARG A 51 7.013 -2.905 8.551 1.00 0.00 C ATOM 324 NE ARG A 51 8.413 -2.451 8.747 1.00 0.00 N ATOM 325 CZ ARG A 51 8.837 -1.382 9.421 1.00 0.00 C ATOM 326 NH1 ARG A 51 8.004 -0.522 9.954 1.00 0.00 N ATOM 327 NH2 ARG A 51 10.109 -1.104 9.550 1.00 0.00 N ATOM 0 H ARG A 51 3.486 -0.705 7.010 1.00 0.00 H new ATOM 0 HA ARG A 51 5.250 -2.063 5.032 1.00 0.00 H new ATOM 0 HB2 ARG A 51 4.317 -2.750 7.812 1.00 0.00 H new ATOM 0 HB3 ARG A 51 5.011 -3.942 6.731 1.00 0.00 H new ATOM 0 HG2 ARG A 51 7.042 -2.576 6.435 1.00 0.00 H new ATOM 0 HG3 ARG A 51 6.339 -1.261 7.355 1.00 0.00 H new ATOM 0 HD2 ARG A 51 6.413 -2.601 9.409 1.00 0.00 H new ATOM 0 HD3 ARG A 51 6.990 -3.994 8.516 1.00 0.00 H new ATOM 0 HE ARG A 51 9.136 -3.025 8.314 1.00 0.00 H new ATOM 0 HH11 ARG A 51 6.998 -0.661 9.859 1.00 0.00 H new ATOM 0 HH12 ARG A 51 8.362 0.286 10.464 1.00 0.00 H new ATOM 0 HH21 ARG A 51 10.810 -1.714 9.128 1.00 0.00 H new ATOM 0 HH22 ARG A 51 10.400 -0.278 10.072 1.00 0.00 H new ATOM 341 N VAL A 52 3.500 -3.860 4.238 1.00 0.00 N ATOM 342 CA VAL A 52 2.492 -4.406 3.300 1.00 0.00 C ATOM 343 C VAL A 52 1.196 -4.889 3.926 1.00 0.00 C ATOM 344 O VAL A 52 0.124 -4.788 3.342 1.00 0.00 O ATOM 345 CB VAL A 52 3.042 -5.484 2.351 1.00 0.00 C ATOM 346 CG1 VAL A 52 4.467 -5.913 2.713 1.00 0.00 C ATOM 347 CG2 VAL A 52 2.209 -6.763 2.264 1.00 0.00 C ATOM 0 H VAL A 52 4.377 -4.381 4.255 1.00 0.00 H new ATOM 0 HA VAL A 52 2.241 -3.520 2.716 1.00 0.00 H new ATOM 0 HB VAL A 52 3.008 -4.980 1.385 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.807 -6.675 2.012 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.131 -5.050 2.661 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.479 -6.319 3.724 1.00 0.00 H new ATOM 0 HG21 VAL A 52 2.681 -7.458 1.570 1.00 0.00 H new ATOM 0 HG22 VAL A 52 2.144 -7.223 3.250 1.00 0.00 H new ATOM 0 HG23 VAL A 52 1.207 -6.521 1.910 1.00 0.00 H new ATOM 357 N ASP A 53 1.314 -5.481 5.096 1.00 0.00 N ATOM 358 CA ASP A 53 0.188 -5.882 5.924 1.00 0.00 C ATOM 359 C ASP A 53 -0.541 -4.665 6.530 1.00 0.00 C ATOM 360 O ASP A 53 -1.746 -4.696 6.732 1.00 0.00 O ATOM 361 CB ASP A 53 0.771 -6.849 6.961 1.00 0.00 C ATOM 362 CG ASP A 53 -0.052 -6.875 8.248 1.00 0.00 C ATOM 363 OD1 ASP A 53 -1.034 -7.640 8.254 1.00 0.00 O ATOM 364 OD2 ASP A 53 0.348 -6.150 9.205 1.00 0.00 O ATOM 0 H ASP A 53 2.218 -5.704 5.511 1.00 0.00 H new ATOM 0 HA ASP A 53 -0.594 -6.380 5.351 1.00 0.00 H new ATOM 0 HB2 ASP A 53 0.813 -7.852 6.537 1.00 0.00 H new ATOM 0 HB3 ASP A 53 1.796 -6.558 7.192 1.00 0.00 H new ATOM 369 N GLU A 54 0.190 -3.573 6.733 1.00 0.00 N ATOM 370 CA GLU A 54 -0.260 -2.336 7.369 1.00 0.00 C ATOM 371 C GLU A 54 -1.144 -1.539 6.399 1.00 0.00 C ATOM 372 O GLU A 54 -2.289 -1.222 6.715 1.00 0.00 O ATOM 373 CB GLU A 54 1.007 -1.563 7.805 1.00 0.00 C ATOM 374 CG GLU A 54 0.835 -0.724 9.061 1.00 0.00 C ATOM 375 CD GLU A 54 -0.289 0.295 8.886 1.00 0.00 C ATOM 376 OE1 GLU A 54 -0.268 1.045 7.892 1.00 0.00 O ATOM 377 OE2 GLU A 54 -1.192 0.278 9.760 1.00 0.00 O ATOM 0 H GLU A 54 1.167 -3.523 6.443 1.00 0.00 H new ATOM 0 HA GLU A 54 -0.876 -2.529 8.247 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.814 -2.277 7.969 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.318 -0.912 6.988 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.615 -1.372 9.909 1.00 0.00 H new ATOM 0 HG3 GLU A 54 1.767 -0.207 9.289 1.00 0.00 H new ATOM 384 N ILE A 55 -0.643 -1.329 5.166 1.00 0.00 N ATOM 385 CA ILE A 55 -1.404 -0.637 4.094 1.00 0.00 C ATOM 386 C ILE A 55 -2.738 -1.328 3.840 1.00 0.00 C ATOM 387 O ILE A 55 -3.752 -0.669 3.641 1.00 0.00 O ATOM 388 CB ILE A 55 -0.619 -0.547 2.762 1.00 0.00 C ATOM 389 CG1 ILE A 55 -0.115 -1.973 2.392 1.00 0.00 C ATOM 390 CG2 ILE A 55 0.634 0.308 3.022 1.00 0.00 C ATOM 391 CD1 ILE A 55 0.868 -2.033 1.267 1.00 0.00 C ATOM 0 H ILE A 55 0.290 -1.628 4.882 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.573 0.378 4.454 1.00 0.00 H new ATOM 0 HB ILE A 55 -1.247 -0.131 1.974 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.342 -2.419 3.275 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -0.976 -2.589 2.133 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.213 0.393 2.103 1.00 0.00 H new ATOM 0 HG22 ILE A 55 0.334 1.301 3.355 1.00 0.00 H new ATOM 0 HG23 ILE A 55 1.243 -0.164 3.792 1.00 0.00 H new ATOM 0 HD11 ILE A 55 1.155 -3.069 1.090 1.00 0.00 H new ATOM 0 HD12 ILE A 55 0.414 -1.623 0.365 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.752 -1.451 1.525 1.00 0.00 H new ATOM 403 N TYR A 56 -2.731 -2.665 3.863 1.00 0.00 N ATOM 404 CA TYR A 56 -3.905 -3.509 3.752 1.00 0.00 C ATOM 405 C TYR A 56 -4.826 -3.451 4.964 1.00 0.00 C ATOM 406 O TYR A 56 -6.041 -3.471 4.783 1.00 0.00 O ATOM 407 CB TYR A 56 -3.362 -4.921 3.603 1.00 0.00 C ATOM 408 CG TYR A 56 -4.398 -6.015 3.525 1.00 0.00 C ATOM 409 CD1 TYR A 56 -5.376 -5.996 2.520 1.00 0.00 C ATOM 410 CD2 TYR A 56 -4.358 -7.058 4.459 1.00 0.00 C ATOM 411 CE1 TYR A 56 -6.351 -7.010 2.469 1.00 0.00 C ATOM 412 CE2 TYR A 56 -5.359 -8.051 4.451 1.00 0.00 C ATOM 413 CZ TYR A 56 -6.356 -8.029 3.448 1.00 0.00 C ATOM 414 OH TYR A 56 -7.276 -9.026 3.355 1.00 0.00 O ATOM 0 H TYR A 56 -1.869 -3.201 3.964 1.00 0.00 H new ATOM 0 HA TYR A 56 -4.515 -3.174 2.913 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -2.749 -4.962 2.703 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -2.704 -5.128 4.447 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -5.381 -5.204 1.786 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -3.560 -7.102 5.186 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -7.093 -7.009 1.684 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -5.364 -8.823 5.206 1.00 0.00 H new ATOM 0 HH TYR A 56 -7.155 -9.653 4.098 1.00 0.00 H new ATOM 424 N ALA A 57 -4.260 -3.352 6.169 1.00 0.00 N ATOM 425 CA ALA A 57 -5.037 -3.383 7.413 1.00 0.00 C ATOM 426 C ALA A 57 -6.070 -2.251 7.494 1.00 0.00 C ATOM 427 O ALA A 57 -7.101 -2.386 8.155 1.00 0.00 O ATOM 428 CB ALA A 57 -4.080 -3.304 8.600 1.00 0.00 C ATOM 0 H ALA A 57 -3.255 -3.249 6.311 1.00 0.00 H new ATOM 0 HA ALA A 57 -5.595 -4.319 7.433 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -4.650 -3.326 9.529 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -3.396 -4.152 8.573 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -3.510 -2.377 8.547 1.00 0.00 H new ATOM 434 N GLN A 58 -5.809 -1.147 6.782 1.00 0.00 N ATOM 435 CA GLN A 58 -6.705 -0.001 6.735 1.00 0.00 C ATOM 436 C GLN A 58 -7.859 -0.141 5.725 1.00 0.00 C ATOM 437 O GLN A 58 -8.784 0.674 5.730 1.00 0.00 O ATOM 438 CB GLN A 58 -5.839 1.222 6.417 1.00 0.00 C ATOM 439 CG GLN A 58 -5.529 2.036 7.665 1.00 0.00 C ATOM 440 CD GLN A 58 -4.601 1.328 8.660 1.00 0.00 C ATOM 441 OE1 GLN A 58 -4.994 0.925 9.740 1.00 0.00 O ATOM 442 NE2 GLN A 58 -3.362 1.197 8.315 1.00 0.00 N ATOM 0 H GLN A 58 -4.964 -1.030 6.222 1.00 0.00 H new ATOM 0 HA GLN A 58 -7.205 0.092 7.699 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -4.907 0.897 5.955 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -6.353 1.852 5.691 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -5.072 2.979 7.366 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -6.465 2.280 8.168 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -3.046 1.539 7.407 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -2.700 0.752 8.950 1.00 0.00 H new ATOM 451 N ILE A 59 -7.812 -1.145 4.848 1.00 0.00 N ATOM 452 CA ILE A 59 -8.751 -1.359 3.742 1.00 0.00 C ATOM 453 C ILE A 59 -9.908 -2.266 4.215 1.00 0.00 C ATOM 454 O ILE A 59 -9.697 -3.469 4.367 1.00 0.00 O ATOM 455 CB ILE A 59 -7.969 -1.941 2.548 1.00 0.00 C ATOM 456 CG1 ILE A 59 -6.875 -0.927 2.141 1.00 0.00 C ATOM 457 CG2 ILE A 59 -8.892 -2.239 1.360 1.00 0.00 C ATOM 458 CD1 ILE A 59 -6.010 -1.392 0.980 1.00 0.00 C ATOM 0 H ILE A 59 -7.088 -1.863 4.890 1.00 0.00 H new ATOM 0 HA ILE A 59 -9.206 -0.424 3.416 1.00 0.00 H new ATOM 0 HB ILE A 59 -7.516 -2.887 2.845 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -7.349 0.017 1.873 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -6.236 -0.730 3.002 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -8.306 -2.648 0.537 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -9.650 -2.963 1.660 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -9.378 -1.318 1.037 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -5.266 -0.629 0.752 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.507 -2.320 1.250 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -6.637 -1.561 0.104 1.00 0.00 H new ATOM 470 N PRO A 60 -11.152 -1.762 4.388 1.00 0.00 N ATOM 471 CA PRO A 60 -12.255 -2.470 5.065 1.00 0.00 C ATOM 472 C PRO A 60 -12.841 -3.706 4.344 1.00 0.00 C ATOM 473 O PRO A 60 -13.882 -4.207 4.748 1.00 0.00 O ATOM 474 CB PRO A 60 -13.322 -1.395 5.321 1.00 0.00 C ATOM 475 CG PRO A 60 -13.096 -0.395 4.192 1.00 0.00 C ATOM 476 CD PRO A 60 -11.576 -0.414 4.033 1.00 0.00 C ATOM 0 HA PRO A 60 -11.864 -2.926 5.975 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -14.328 -1.813 5.292 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -13.198 -0.931 6.299 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -13.604 -0.696 3.276 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -13.465 0.598 4.449 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -11.288 -0.171 3.010 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -11.107 0.326 4.681 1.00 0.00 H new ATOM 484 N GLN A 61 -12.198 -4.214 3.298 1.00 0.00 N ATOM 485 CA GLN A 61 -12.510 -5.484 2.606 1.00 0.00 C ATOM 486 C GLN A 61 -13.900 -5.648 1.947 1.00 0.00 C ATOM 487 O GLN A 61 -14.049 -6.502 1.080 1.00 0.00 O ATOM 488 CB GLN A 61 -12.155 -6.653 3.545 1.00 0.00 C ATOM 489 CG GLN A 61 -11.271 -7.714 2.875 1.00 0.00 C ATOM 490 CD GLN A 61 -12.019 -8.747 2.037 1.00 0.00 C ATOM 491 OE1 GLN A 61 -13.085 -9.231 2.387 1.00 0.00 O ATOM 492 NE2 GLN A 61 -11.474 -9.197 0.929 1.00 0.00 N ATOM 0 H GLN A 61 -11.401 -3.734 2.879 1.00 0.00 H new ATOM 0 HA GLN A 61 -11.884 -5.475 1.714 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -11.642 -6.263 4.424 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -13.074 -7.122 3.895 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -10.545 -7.209 2.238 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -10.708 -8.236 3.649 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -10.584 -8.816 0.607 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -11.941 -9.927 0.391 1.00 0.00 H new ATOM 501 N GLU A 62 -14.885 -4.792 2.238 1.00 0.00 N ATOM 502 CA GLU A 62 -16.275 -4.757 1.701 1.00 0.00 C ATOM 503 C GLU A 62 -16.420 -4.787 0.159 1.00 0.00 C ATOM 504 O GLU A 62 -17.483 -5.075 -0.391 1.00 0.00 O ATOM 505 CB GLU A 62 -16.956 -3.459 2.189 1.00 0.00 C ATOM 506 CG GLU A 62 -17.192 -3.420 3.705 1.00 0.00 C ATOM 507 CD GLU A 62 -17.686 -2.044 4.190 1.00 0.00 C ATOM 508 OE1 GLU A 62 -16.948 -1.058 3.975 1.00 0.00 O ATOM 509 OE2 GLU A 62 -18.790 -1.956 4.790 1.00 0.00 O ATOM 0 H GLU A 62 -14.732 -4.039 2.909 1.00 0.00 H new ATOM 0 HA GLU A 62 -16.733 -5.675 2.069 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -16.340 -2.606 1.904 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -17.912 -3.346 1.678 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -17.924 -4.181 3.975 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -16.265 -3.672 4.220 1.00 0.00 H new ATOM 516 N LEU A 63 -15.331 -4.487 -0.537 1.00 0.00 N ATOM 517 CA LEU A 63 -15.144 -4.491 -1.999 1.00 0.00 C ATOM 518 C LEU A 63 -14.855 -5.883 -2.593 1.00 0.00 C ATOM 519 O LEU A 63 -14.770 -6.075 -3.808 1.00 0.00 O ATOM 520 CB LEU A 63 -13.926 -3.616 -2.297 1.00 0.00 C ATOM 521 CG LEU A 63 -13.929 -2.243 -1.613 1.00 0.00 C ATOM 522 CD1 LEU A 63 -12.599 -1.591 -1.928 1.00 0.00 C ATOM 523 CD2 LEU A 63 -15.094 -1.407 -2.103 1.00 0.00 C ATOM 0 H LEU A 63 -14.474 -4.209 -0.058 1.00 0.00 H new ATOM 0 HA LEU A 63 -16.073 -4.135 -2.445 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -13.028 -4.154 -1.993 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -13.859 -3.468 -3.375 1.00 0.00 H new ATOM 0 HG LEU A 63 -14.052 -2.339 -0.534 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -12.556 -0.608 -1.460 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -11.789 -2.212 -1.544 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -12.493 -1.484 -3.008 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -15.080 -0.437 -1.607 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -15.012 -1.265 -3.181 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -16.030 -1.917 -1.875 1.00 0.00 H new ATOM 535 N GLU A 64 -14.566 -6.804 -1.685 1.00 0.00 N ATOM 536 CA GLU A 64 -14.044 -8.166 -1.891 1.00 0.00 C ATOM 537 C GLU A 64 -12.580 -8.154 -2.389 1.00 0.00 C ATOM 538 O GLU A 64 -12.062 -9.110 -2.973 1.00 0.00 O ATOM 539 CB GLU A 64 -14.997 -9.034 -2.734 1.00 0.00 C ATOM 540 CG GLU A 64 -16.440 -9.062 -2.192 1.00 0.00 C ATOM 541 CD GLU A 64 -17.333 -10.124 -2.868 1.00 0.00 C ATOM 542 OE1 GLU A 64 -16.839 -11.188 -3.317 1.00 0.00 O ATOM 543 OE2 GLU A 64 -18.569 -9.936 -2.953 1.00 0.00 O ATOM 0 H GLU A 64 -14.700 -6.609 -0.693 1.00 0.00 H new ATOM 0 HA GLU A 64 -14.009 -8.658 -0.919 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -15.008 -8.659 -3.757 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -14.611 -10.053 -2.772 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -16.413 -9.252 -1.119 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -16.890 -8.079 -2.330 1.00 0.00 H new ATOM 550 N TRP A 65 -11.880 -7.044 -2.118 1.00 0.00 N ATOM 551 CA TRP A 65 -10.445 -6.872 -2.352 1.00 0.00 C ATOM 552 C TRP A 65 -9.650 -7.764 -1.393 1.00 0.00 C ATOM 553 O TRP A 65 -9.490 -7.460 -0.214 1.00 0.00 O ATOM 554 CB TRP A 65 -10.038 -5.398 -2.171 1.00 0.00 C ATOM 555 CG TRP A 65 -10.331 -4.443 -3.295 1.00 0.00 C ATOM 556 CD1 TRP A 65 -11.233 -4.617 -4.290 1.00 0.00 C ATOM 557 CD2 TRP A 65 -9.705 -3.142 -3.551 1.00 0.00 C ATOM 558 NE1 TRP A 65 -11.208 -3.531 -5.142 1.00 0.00 N ATOM 559 CE2 TRP A 65 -10.286 -2.587 -4.733 1.00 0.00 C ATOM 560 CE3 TRP A 65 -8.696 -2.376 -2.915 1.00 0.00 C ATOM 561 CZ2 TRP A 65 -9.903 -1.336 -5.242 1.00 0.00 C ATOM 562 CZ3 TRP A 65 -8.304 -1.123 -3.424 1.00 0.00 C ATOM 563 CH2 TRP A 65 -8.906 -0.601 -4.579 1.00 0.00 C ATOM 0 H TRP A 65 -12.315 -6.214 -1.716 1.00 0.00 H new ATOM 0 HA TRP A 65 -10.221 -7.165 -3.378 1.00 0.00 H new ATOM 0 HB2 TRP A 65 -10.533 -5.022 -1.276 1.00 0.00 H new ATOM 0 HB3 TRP A 65 -8.966 -5.369 -1.978 1.00 0.00 H new ATOM 0 HD1 TRP A 65 -11.876 -5.477 -4.401 1.00 0.00 H new ATOM 0 HE1 TRP A 65 -11.797 -3.437 -5.970 1.00 0.00 H new ATOM 0 HE3 TRP A 65 -8.220 -2.760 -2.025 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 -10.370 -0.943 -6.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 -7.533 -0.559 -2.921 1.00 0.00 H new ATOM 0 HH2 TRP A 65 -8.603 0.364 -4.958 1.00 0.00 H new ATOM 574 N SER A 66 -9.170 -8.901 -1.890 1.00 0.00 N ATOM 575 CA SER A 66 -8.203 -9.756 -1.191 1.00 0.00 C ATOM 576 C SER A 66 -6.840 -9.053 -1.070 1.00 0.00 C ATOM 577 O SER A 66 -6.562 -8.094 -1.798 1.00 0.00 O ATOM 578 CB SER A 66 -8.068 -11.062 -1.978 1.00 0.00 C ATOM 579 OG SER A 66 -7.201 -11.978 -1.343 1.00 0.00 O ATOM 0 H SER A 66 -9.443 -9.263 -2.803 1.00 0.00 H new ATOM 0 HA SER A 66 -8.553 -9.963 -0.180 1.00 0.00 H new ATOM 0 HB2 SER A 66 -9.052 -11.517 -2.096 1.00 0.00 H new ATOM 0 HB3 SER A 66 -7.695 -10.845 -2.979 1.00 0.00 H new ATOM 0 HG SER A 66 -7.144 -12.798 -1.876 1.00 0.00 H new ATOM 585 N LEU A 67 -5.944 -9.559 -0.213 1.00 0.00 N ATOM 586 CA LEU A 67 -4.581 -9.068 -0.056 1.00 0.00 C ATOM 587 C LEU A 67 -3.796 -8.937 -1.374 1.00 0.00 C ATOM 588 O LEU A 67 -2.954 -8.047 -1.514 1.00 0.00 O ATOM 589 CB LEU A 67 -3.845 -9.994 0.925 1.00 0.00 C ATOM 590 CG LEU A 67 -3.087 -9.288 2.056 1.00 0.00 C ATOM 591 CD1 LEU A 67 -1.989 -10.221 2.526 1.00 0.00 C ATOM 592 CD2 LEU A 67 -2.487 -7.939 1.683 1.00 0.00 C ATOM 0 H LEU A 67 -6.159 -10.342 0.404 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.645 -8.051 0.331 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -4.571 -10.676 1.368 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -3.138 -10.603 0.362 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.813 -9.067 2.838 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.429 -9.747 3.333 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -2.431 -11.150 2.887 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -1.316 -10.438 1.696 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.972 -7.519 2.547 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -1.778 -8.070 0.866 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.281 -7.262 1.369 1.00 0.00 H new ATOM 604 N ALA A 68 -4.077 -9.798 -2.355 1.00 0.00 N ATOM 605 CA ALA A 68 -3.485 -9.681 -3.684 1.00 0.00 C ATOM 606 C ALA A 68 -3.768 -8.309 -4.328 1.00 0.00 C ATOM 607 O ALA A 68 -2.852 -7.697 -4.888 1.00 0.00 O ATOM 608 CB ALA A 68 -3.982 -10.848 -4.548 1.00 0.00 C ATOM 0 H ALA A 68 -4.715 -10.587 -2.250 1.00 0.00 H new ATOM 0 HA ALA A 68 -2.400 -9.740 -3.601 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -3.547 -10.774 -5.545 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -3.683 -11.792 -4.091 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -5.069 -10.809 -4.622 1.00 0.00 H new ATOM 614 N THR A 69 -4.990 -7.768 -4.181 1.00 0.00 N ATOM 615 CA THR A 69 -5.416 -6.534 -4.853 1.00 0.00 C ATOM 616 C THR A 69 -4.591 -5.326 -4.449 1.00 0.00 C ATOM 617 O THR A 69 -4.123 -4.600 -5.323 1.00 0.00 O ATOM 618 CB THR A 69 -6.888 -6.187 -4.605 1.00 0.00 C ATOM 619 OG1 THR A 69 -7.699 -7.288 -4.935 1.00 0.00 O ATOM 620 CG2 THR A 69 -7.277 -4.986 -5.478 1.00 0.00 C ATOM 0 H THR A 69 -5.712 -8.179 -3.589 1.00 0.00 H new ATOM 0 HA THR A 69 -5.265 -6.751 -5.910 1.00 0.00 H new ATOM 0 HB THR A 69 -7.030 -5.940 -3.553 1.00 0.00 H new ATOM 0 HG1 THR A 69 -8.640 -7.015 -4.927 1.00 0.00 H new ATOM 0 HG21 THR A 69 -8.324 -4.735 -5.306 1.00 0.00 H new ATOM 0 HG22 THR A 69 -6.651 -4.131 -5.221 1.00 0.00 H new ATOM 0 HG23 THR A 69 -7.133 -5.238 -6.529 1.00 0.00 H new ATOM 628 N VAL A 70 -4.391 -5.081 -3.151 1.00 0.00 N ATOM 629 CA VAL A 70 -3.609 -3.916 -2.737 1.00 0.00 C ATOM 630 C VAL A 70 -2.152 -4.030 -3.184 1.00 0.00 C ATOM 631 O VAL A 70 -1.614 -3.084 -3.749 1.00 0.00 O ATOM 632 CB VAL A 70 -3.754 -3.664 -1.229 1.00 0.00 C ATOM 633 CG1 VAL A 70 -3.136 -4.742 -0.339 1.00 0.00 C ATOM 634 CG2 VAL A 70 -3.086 -2.340 -0.895 1.00 0.00 C ATOM 0 H VAL A 70 -4.749 -5.656 -2.389 1.00 0.00 H new ATOM 0 HA VAL A 70 -4.012 -3.038 -3.242 1.00 0.00 H new ATOM 0 HB VAL A 70 -4.824 -3.666 -1.024 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -3.287 -4.480 0.708 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -3.612 -5.701 -0.545 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -2.068 -4.815 -0.545 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -3.179 -2.145 0.173 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -2.031 -2.387 -1.164 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -3.568 -1.538 -1.454 1.00 0.00 H new ATOM 644 N LYS A 71 -1.540 -5.205 -3.024 1.00 0.00 N ATOM 645 CA LYS A 71 -0.154 -5.457 -3.441 1.00 0.00 C ATOM 646 C LYS A 71 0.038 -5.180 -4.929 1.00 0.00 C ATOM 647 O LYS A 71 0.965 -4.473 -5.317 1.00 0.00 O ATOM 648 CB LYS A 71 0.234 -6.895 -3.081 1.00 0.00 C ATOM 649 CG LYS A 71 0.230 -7.093 -1.566 1.00 0.00 C ATOM 650 CD LYS A 71 0.732 -8.500 -1.230 1.00 0.00 C ATOM 651 CE LYS A 71 0.422 -8.878 0.227 1.00 0.00 C ATOM 652 NZ LYS A 71 1.358 -9.908 0.758 1.00 0.00 N ATOM 0 H LYS A 71 -1.992 -6.015 -2.599 1.00 0.00 H new ATOM 0 HA LYS A 71 0.506 -4.773 -2.907 1.00 0.00 H new ATOM 0 HB2 LYS A 71 -0.463 -7.592 -3.546 1.00 0.00 H new ATOM 0 HB3 LYS A 71 1.223 -7.121 -3.480 1.00 0.00 H new ATOM 0 HG2 LYS A 71 0.865 -6.346 -1.090 1.00 0.00 H new ATOM 0 HG3 LYS A 71 -0.777 -6.952 -1.173 1.00 0.00 H new ATOM 0 HD2 LYS A 71 0.267 -9.223 -1.901 1.00 0.00 H new ATOM 0 HD3 LYS A 71 1.807 -8.553 -1.400 1.00 0.00 H new ATOM 0 HE2 LYS A 71 0.476 -7.986 0.850 1.00 0.00 H new ATOM 0 HE3 LYS A 71 -0.600 -9.251 0.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 1.108 -10.129 1.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 1.289 -10.771 0.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 2.332 -9.544 0.721 1.00 0.00 H new ATOM 666 N THR A 72 -0.878 -5.660 -5.766 1.00 0.00 N ATOM 667 CA THR A 72 -0.802 -5.359 -7.210 1.00 0.00 C ATOM 668 C THR A 72 -1.114 -3.895 -7.557 1.00 0.00 C ATOM 669 O THR A 72 -0.544 -3.389 -8.522 1.00 0.00 O ATOM 670 CB THR A 72 -1.624 -6.323 -8.073 1.00 0.00 C ATOM 671 OG1 THR A 72 -1.289 -6.136 -9.426 1.00 0.00 O ATOM 672 CG2 THR A 72 -3.127 -6.131 -7.938 1.00 0.00 C ATOM 0 H THR A 72 -1.666 -6.245 -5.488 1.00 0.00 H new ATOM 0 HA THR A 72 0.247 -5.518 -7.460 1.00 0.00 H new ATOM 0 HB THR A 72 -1.383 -7.326 -7.722 1.00 0.00 H new ATOM 0 HG1 THR A 72 -1.812 -6.752 -9.981 1.00 0.00 H new ATOM 0 HG21 THR A 72 -3.644 -6.847 -8.577 1.00 0.00 H new ATOM 0 HG22 THR A 72 -3.422 -6.290 -6.901 1.00 0.00 H new ATOM 0 HG23 THR A 72 -3.393 -5.118 -8.239 1.00 0.00 H new ATOM 680 N LEU A 73 -1.964 -3.188 -6.798 1.00 0.00 N ATOM 681 CA LEU A 73 -2.264 -1.774 -6.991 1.00 0.00 C ATOM 682 C LEU A 73 -1.004 -0.937 -6.681 1.00 0.00 C ATOM 683 O LEU A 73 -0.564 -0.134 -7.515 1.00 0.00 O ATOM 684 CB LEU A 73 -3.478 -1.507 -6.074 1.00 0.00 C ATOM 685 CG LEU A 73 -4.252 -0.195 -6.211 1.00 0.00 C ATOM 686 CD1 LEU A 73 -5.348 -0.186 -5.138 1.00 0.00 C ATOM 687 CD2 LEU A 73 -3.337 0.999 -6.005 1.00 0.00 C ATOM 0 H LEU A 73 -2.471 -3.600 -6.015 1.00 0.00 H new ATOM 0 HA LEU A 73 -2.524 -1.493 -8.012 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -4.187 -2.321 -6.225 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -3.130 -1.575 -5.043 1.00 0.00 H new ATOM 0 HG LEU A 73 -4.678 -0.124 -7.212 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -5.920 0.739 -5.209 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -6.013 -1.036 -5.290 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -4.891 -0.255 -4.151 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -3.911 1.920 -6.108 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -2.899 0.954 -5.008 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -2.543 0.982 -6.751 1.00 0.00 H new ATOM 699 N LEU A 74 -0.357 -1.211 -5.542 1.00 0.00 N ATOM 700 CA LEU A 74 0.948 -0.636 -5.188 1.00 0.00 C ATOM 701 C LEU A 74 1.945 -0.795 -6.301 1.00 0.00 C ATOM 702 O LEU A 74 2.553 0.168 -6.730 1.00 0.00 O ATOM 703 CB LEU A 74 1.580 -1.382 -4.022 1.00 0.00 C ATOM 704 CG LEU A 74 0.894 -1.200 -2.692 1.00 0.00 C ATOM 705 CD1 LEU A 74 1.596 -2.157 -1.734 1.00 0.00 C ATOM 706 CD2 LEU A 74 1.003 0.260 -2.290 1.00 0.00 C ATOM 0 H LEU A 74 -0.727 -1.844 -4.833 1.00 0.00 H new ATOM 0 HA LEU A 74 0.746 0.411 -4.960 1.00 0.00 H new ATOM 0 HB2 LEU A 74 1.598 -2.446 -4.260 1.00 0.00 H new ATOM 0 HB3 LEU A 74 2.617 -1.059 -3.925 1.00 0.00 H new ATOM 0 HG LEU A 74 -0.171 -1.430 -2.703 1.00 0.00 H new ATOM 0 HD11 LEU A 74 1.146 -2.076 -0.745 1.00 0.00 H new ATOM 0 HD12 LEU A 74 1.491 -3.179 -2.098 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.654 -1.900 -1.674 1.00 0.00 H new ATOM 0 HD21 LEU A 74 0.511 0.410 -1.329 1.00 0.00 H new ATOM 0 HD22 LEU A 74 2.054 0.537 -2.207 1.00 0.00 H new ATOM 0 HD23 LEU A 74 0.522 0.882 -3.045 1.00 0.00 H new ATOM 718 N GLY A 75 2.065 -2.025 -6.769 1.00 0.00 N ATOM 719 CA GLY A 75 2.961 -2.435 -7.844 1.00 0.00 C ATOM 720 C GLY A 75 2.797 -1.570 -9.096 1.00 0.00 C ATOM 721 O GLY A 75 3.771 -1.388 -9.825 1.00 0.00 O ATOM 0 H GLY A 75 1.518 -2.801 -6.396 1.00 0.00 H new ATOM 0 HA2 GLY A 75 3.993 -2.377 -7.497 1.00 0.00 H new ATOM 0 HA3 GLY A 75 2.769 -3.478 -8.097 1.00 0.00 H new ATOM 725 N ARG A 76 1.606 -0.991 -9.314 1.00 0.00 N ATOM 726 CA ARG A 76 1.374 0.029 -10.350 1.00 0.00 C ATOM 727 C ARG A 76 1.807 1.416 -9.912 1.00 0.00 C ATOM 728 O ARG A 76 2.467 2.082 -10.706 1.00 0.00 O ATOM 729 CB ARG A 76 -0.088 0.090 -10.802 1.00 0.00 C ATOM 730 CG ARG A 76 -0.658 -1.259 -11.274 1.00 0.00 C ATOM 731 CD ARG A 76 -1.531 -1.134 -12.531 1.00 0.00 C ATOM 732 NE ARG A 76 -0.721 -1.113 -13.776 1.00 0.00 N ATOM 733 CZ ARG A 76 -1.125 -1.537 -14.967 1.00 0.00 C ATOM 734 NH1 ARG A 76 -2.362 -1.876 -15.180 1.00 0.00 N ATOM 735 NH2 ARG A 76 -0.293 -1.675 -15.962 1.00 0.00 N ATOM 0 H ARG A 76 0.771 -1.218 -8.773 1.00 0.00 H new ATOM 0 HA ARG A 76 1.991 -0.286 -11.191 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -0.697 0.460 -9.977 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -0.176 0.813 -11.613 1.00 0.00 H new ATOM 0 HG2 ARG A 76 0.165 -1.944 -11.477 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -1.249 -1.699 -10.470 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -2.232 -1.968 -12.569 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -2.124 -0.222 -12.470 1.00 0.00 H new ATOM 0 HE ARG A 76 0.226 -0.741 -13.710 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -3.044 -1.819 -14.424 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -2.650 -2.199 -16.103 1.00 0.00 H new ATOM 0 HH21 ARG A 76 0.695 -1.455 -15.835 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -0.630 -2.003 -16.867 1.00 0.00 H new ATOM 749 N LEU A 77 1.486 1.847 -8.676 1.00 0.00 N ATOM 750 CA LEU A 77 1.930 3.157 -8.174 1.00 0.00 C ATOM 751 C LEU A 77 3.443 3.308 -8.293 1.00 0.00 C ATOM 752 O LEU A 77 3.952 4.292 -8.822 1.00 0.00 O ATOM 753 CB LEU A 77 1.604 3.311 -6.681 1.00 0.00 C ATOM 754 CG LEU A 77 0.211 2.883 -6.250 1.00 0.00 C ATOM 755 CD1 LEU A 77 0.079 3.186 -4.774 1.00 0.00 C ATOM 756 CD2 LEU A 77 -0.859 3.545 -7.088 1.00 0.00 C ATOM 0 H LEU A 77 0.926 1.310 -8.014 1.00 0.00 H new ATOM 0 HA LEU A 77 1.412 3.906 -8.773 1.00 0.00 H new ATOM 0 HB2 LEU A 77 2.331 2.734 -6.110 1.00 0.00 H new ATOM 0 HB3 LEU A 77 1.741 4.357 -6.407 1.00 0.00 H new ATOM 0 HG LEU A 77 0.070 1.814 -6.410 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -0.912 2.891 -4.429 1.00 0.00 H new ATOM 0 HD12 LEU A 77 0.836 2.632 -4.220 1.00 0.00 H new ATOM 0 HD13 LEU A 77 0.217 4.254 -4.608 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -1.842 3.215 -6.751 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -0.785 4.627 -6.984 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -0.723 3.271 -8.134 1.00 0.00 H new ATOM 768 N VAL A 78 4.125 2.281 -7.776 1.00 0.00 N ATOM 769 CA VAL A 78 5.590 2.198 -7.763 1.00 0.00 C ATOM 770 C VAL A 78 6.152 2.078 -9.186 1.00 0.00 C ATOM 771 O VAL A 78 7.148 2.734 -9.477 1.00 0.00 O ATOM 772 CB VAL A 78 6.226 1.236 -6.704 1.00 0.00 C ATOM 773 CG1 VAL A 78 5.314 0.541 -5.668 1.00 0.00 C ATOM 774 CG2 VAL A 78 7.095 0.115 -7.270 1.00 0.00 C ATOM 0 H VAL A 78 3.670 1.474 -7.349 1.00 0.00 H new ATOM 0 HA VAL A 78 5.931 3.157 -7.372 1.00 0.00 H new ATOM 0 HB VAL A 78 6.804 2.007 -6.194 1.00 0.00 H new ATOM 0 HG11 VAL A 78 5.919 -0.087 -5.014 1.00 0.00 H new ATOM 0 HG12 VAL A 78 4.799 1.295 -5.072 1.00 0.00 H new ATOM 0 HG13 VAL A 78 4.579 -0.076 -6.186 1.00 0.00 H new ATOM 0 HG21 VAL A 78 7.485 -0.491 -6.452 1.00 0.00 H new ATOM 0 HG22 VAL A 78 6.496 -0.511 -7.932 1.00 0.00 H new ATOM 0 HG23 VAL A 78 7.925 0.546 -7.830 1.00 0.00 H new ATOM 784 N LYS A 79 5.489 1.364 -10.117 1.00 0.00 N ATOM 785 CA LYS A 79 5.897 1.425 -11.537 1.00 0.00 C ATOM 786 C LYS A 79 5.887 2.839 -12.113 1.00 0.00 C ATOM 787 O LYS A 79 6.771 3.174 -12.897 1.00 0.00 O ATOM 788 CB LYS A 79 5.069 0.485 -12.432 1.00 0.00 C ATOM 789 CG LYS A 79 5.958 -0.590 -13.020 1.00 0.00 C ATOM 790 CD LYS A 79 6.380 -1.649 -11.998 1.00 0.00 C ATOM 791 CE LYS A 79 5.329 -2.762 -12.023 1.00 0.00 C ATOM 792 NZ LYS A 79 5.612 -3.818 -11.024 1.00 0.00 N ATOM 0 H LYS A 79 4.693 0.756 -9.923 1.00 0.00 H new ATOM 0 HA LYS A 79 6.931 1.079 -11.539 1.00 0.00 H new ATOM 0 HB2 LYS A 79 4.269 0.028 -11.850 1.00 0.00 H new ATOM 0 HB3 LYS A 79 4.596 1.055 -13.232 1.00 0.00 H new ATOM 0 HG2 LYS A 79 5.433 -1.077 -13.842 1.00 0.00 H new ATOM 0 HG3 LYS A 79 6.849 -0.125 -13.441 1.00 0.00 H new ATOM 0 HD2 LYS A 79 7.365 -2.047 -12.243 1.00 0.00 H new ATOM 0 HD3 LYS A 79 6.452 -1.212 -11.002 1.00 0.00 H new ATOM 0 HE2 LYS A 79 4.345 -2.335 -11.830 1.00 0.00 H new ATOM 0 HE3 LYS A 79 5.294 -3.205 -13.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 4.876 -4.551 -11.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 6.540 -4.244 -11.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 5.619 -3.401 -10.071 1.00 0.00 H new ATOM 806 N LYS A 80 4.938 3.683 -11.691 1.00 0.00 N ATOM 807 CA LYS A 80 4.821 5.103 -12.082 1.00 0.00 C ATOM 808 C LYS A 80 5.493 6.096 -11.103 1.00 0.00 C ATOM 809 O LYS A 80 5.119 7.266 -11.074 1.00 0.00 O ATOM 810 CB LYS A 80 3.354 5.489 -12.359 1.00 0.00 C ATOM 811 CG LYS A 80 2.699 4.647 -13.470 1.00 0.00 C ATOM 812 CD LYS A 80 1.689 5.434 -14.326 1.00 0.00 C ATOM 813 CE LYS A 80 0.628 6.187 -13.511 1.00 0.00 C ATOM 814 NZ LYS A 80 -0.478 6.668 -14.373 1.00 0.00 N ATOM 0 H LYS A 80 4.203 3.392 -11.046 1.00 0.00 H new ATOM 0 HA LYS A 80 5.387 5.193 -13.009 1.00 0.00 H new ATOM 0 HB2 LYS A 80 2.777 5.377 -11.441 1.00 0.00 H new ATOM 0 HB3 LYS A 80 3.309 6.542 -12.637 1.00 0.00 H new ATOM 0 HG2 LYS A 80 3.478 4.247 -14.119 1.00 0.00 H new ATOM 0 HG3 LYS A 80 2.193 3.794 -13.017 1.00 0.00 H new ATOM 0 HD2 LYS A 80 2.232 6.149 -14.944 1.00 0.00 H new ATOM 0 HD3 LYS A 80 1.188 4.743 -15.004 1.00 0.00 H new ATOM 0 HE2 LYS A 80 0.229 5.531 -12.737 1.00 0.00 H new ATOM 0 HE3 LYS A 80 1.090 7.034 -13.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 80 -1.177 7.172 -13.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 80 -0.099 7.313 -15.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 80 -0.934 5.857 -14.837 1.00 0.00 H new ATOM 828 N GLU A 81 6.462 5.636 -10.315 1.00 0.00 N ATOM 829 CA GLU A 81 7.283 6.451 -9.390 1.00 0.00 C ATOM 830 C GLU A 81 6.516 7.193 -8.274 1.00 0.00 C ATOM 831 O GLU A 81 7.106 7.999 -7.555 1.00 0.00 O ATOM 832 CB GLU A 81 8.161 7.434 -10.208 1.00 0.00 C ATOM 833 CG GLU A 81 9.672 7.309 -9.938 1.00 0.00 C ATOM 834 CD GLU A 81 10.335 6.164 -10.714 1.00 0.00 C ATOM 835 OE1 GLU A 81 9.976 5.934 -11.897 1.00 0.00 O ATOM 836 OE2 GLU A 81 11.264 5.517 -10.167 1.00 0.00 O ATOM 0 H GLU A 81 6.716 4.648 -10.294 1.00 0.00 H new ATOM 0 HA GLU A 81 7.899 5.735 -8.845 1.00 0.00 H new ATOM 0 HB2 GLU A 81 7.979 7.268 -11.270 1.00 0.00 H new ATOM 0 HB3 GLU A 81 7.847 8.454 -9.986 1.00 0.00 H new ATOM 0 HG2 GLU A 81 10.160 8.247 -10.202 1.00 0.00 H new ATOM 0 HG3 GLU A 81 9.832 7.155 -8.871 1.00 0.00 H new ATOM 843 N MET A 82 5.202 6.975 -8.093 1.00 0.00 N ATOM 844 CA MET A 82 4.384 7.735 -7.158 1.00 0.00 C ATOM 845 C MET A 82 4.635 7.259 -5.710 1.00 0.00 C ATOM 846 O MET A 82 4.419 7.999 -4.756 1.00 0.00 O ATOM 847 CB MET A 82 2.929 7.598 -7.659 1.00 0.00 C ATOM 848 CG MET A 82 1.886 7.426 -6.567 1.00 0.00 C ATOM 849 SD MET A 82 0.182 7.251 -7.170 1.00 0.00 S ATOM 850 CE MET A 82 -0.160 8.946 -7.714 1.00 0.00 C ATOM 0 H MET A 82 4.682 6.259 -8.600 1.00 0.00 H new ATOM 0 HA MET A 82 4.635 8.795 -7.125 1.00 0.00 H new ATOM 0 HB2 MET A 82 2.678 8.483 -8.244 1.00 0.00 H new ATOM 0 HB3 MET A 82 2.872 6.743 -8.333 1.00 0.00 H new ATOM 0 HG2 MET A 82 2.140 6.547 -5.975 1.00 0.00 H new ATOM 0 HG3 MET A 82 1.934 8.285 -5.898 1.00 0.00 H new ATOM 0 HE1 MET A 82 -1.205 9.028 -8.012 1.00 0.00 H new ATOM 0 HE2 MET A 82 0.040 9.638 -6.896 1.00 0.00 H new ATOM 0 HE3 MET A 82 0.480 9.192 -8.562 1.00 0.00 H new ATOM 860 N LEU A 83 5.115 6.023 -5.579 1.00 0.00 N ATOM 861 CA LEU A 83 5.543 5.321 -4.373 1.00 0.00 C ATOM 862 C LEU A 83 6.860 4.615 -4.649 1.00 0.00 C ATOM 863 O LEU A 83 7.155 4.260 -5.786 1.00 0.00 O ATOM 864 CB LEU A 83 4.496 4.228 -4.028 1.00 0.00 C ATOM 865 CG LEU A 83 3.558 4.516 -2.850 1.00 0.00 C ATOM 866 CD1 LEU A 83 4.236 4.285 -1.500 1.00 0.00 C ATOM 867 CD2 LEU A 83 3.055 5.945 -2.917 1.00 0.00 C ATOM 0 H LEU A 83 5.224 5.429 -6.401 1.00 0.00 H new ATOM 0 HA LEU A 83 5.648 6.036 -3.557 1.00 0.00 H new ATOM 0 HB2 LEU A 83 3.885 4.051 -4.913 1.00 0.00 H new ATOM 0 HB3 LEU A 83 5.029 3.301 -3.819 1.00 0.00 H new ATOM 0 HG LEU A 83 2.723 3.820 -2.932 1.00 0.00 H new ATOM 0 HD11 LEU A 83 3.531 4.502 -0.697 1.00 0.00 H new ATOM 0 HD12 LEU A 83 4.559 3.247 -1.428 1.00 0.00 H new ATOM 0 HD13 LEU A 83 5.102 4.941 -1.411 1.00 0.00 H new ATOM 0 HD21 LEU A 83 2.390 6.136 -2.075 1.00 0.00 H new ATOM 0 HD22 LEU A 83 3.901 6.631 -2.875 1.00 0.00 H new ATOM 0 HD23 LEU A 83 2.512 6.096 -3.850 1.00 0.00 H new ATOM 879 N SER A 84 7.571 4.308 -3.572 1.00 0.00 N ATOM 880 CA SER A 84 8.700 3.368 -3.586 1.00 0.00 C ATOM 881 C SER A 84 8.625 2.450 -2.380 1.00 0.00 C ATOM 882 O SER A 84 7.780 2.610 -1.499 1.00 0.00 O ATOM 883 CB SER A 84 10.077 4.032 -3.624 1.00 0.00 C ATOM 884 OG SER A 84 10.319 4.534 -4.912 1.00 0.00 O ATOM 0 H SER A 84 7.384 4.705 -2.651 1.00 0.00 H new ATOM 0 HA SER A 84 8.601 2.808 -4.516 1.00 0.00 H new ATOM 0 HB2 SER A 84 10.124 4.839 -2.893 1.00 0.00 H new ATOM 0 HB3 SER A 84 10.848 3.311 -3.352 1.00 0.00 H new ATOM 0 HG SER A 84 9.480 4.557 -5.417 1.00 0.00 H new ATOM 890 N THR A 85 9.474 1.428 -2.354 1.00 0.00 N ATOM 891 CA THR A 85 9.400 0.403 -1.321 1.00 0.00 C ATOM 892 C THR A 85 10.713 -0.373 -1.148 1.00 0.00 C ATOM 893 O THR A 85 11.334 -0.771 -2.134 1.00 0.00 O ATOM 894 CB THR A 85 8.232 -0.526 -1.684 1.00 0.00 C ATOM 895 OG1 THR A 85 8.016 -1.526 -0.717 1.00 0.00 O ATOM 896 CG2 THR A 85 8.406 -1.183 -3.056 1.00 0.00 C ATOM 0 H THR A 85 10.220 1.288 -3.036 1.00 0.00 H new ATOM 0 HA THR A 85 9.231 0.876 -0.354 1.00 0.00 H new ATOM 0 HB THR A 85 7.357 0.123 -1.717 1.00 0.00 H new ATOM 0 HG1 THR A 85 7.079 -1.508 -0.432 1.00 0.00 H new ATOM 0 HG21 THR A 85 7.552 -1.829 -3.261 1.00 0.00 H new ATOM 0 HG22 THR A 85 8.470 -0.412 -3.823 1.00 0.00 H new ATOM 0 HG23 THR A 85 9.320 -1.777 -3.062 1.00 0.00 H new ATOM 904 N GLU A 86 11.105 -0.624 0.105 1.00 0.00 N ATOM 905 CA GLU A 86 12.308 -1.422 0.453 1.00 0.00 C ATOM 906 C GLU A 86 12.056 -2.474 1.559 1.00 0.00 C ATOM 907 O GLU A 86 11.077 -2.379 2.296 1.00 0.00 O ATOM 908 CB GLU A 86 13.540 -0.529 0.755 1.00 0.00 C ATOM 909 CG GLU A 86 13.448 0.412 1.973 1.00 0.00 C ATOM 910 CD GLU A 86 14.842 0.885 2.443 1.00 0.00 C ATOM 911 OE1 GLU A 86 15.407 1.863 1.894 1.00 0.00 O ATOM 912 OE2 GLU A 86 15.406 0.224 3.356 1.00 0.00 O ATOM 0 H GLU A 86 10.599 -0.280 0.921 1.00 0.00 H new ATOM 0 HA GLU A 86 12.545 -1.996 -0.443 1.00 0.00 H new ATOM 0 HB2 GLU A 86 14.403 -1.180 0.896 1.00 0.00 H new ATOM 0 HB3 GLU A 86 13.741 0.079 -0.127 1.00 0.00 H new ATOM 0 HG2 GLU A 86 12.838 1.278 1.717 1.00 0.00 H new ATOM 0 HG3 GLU A 86 12.944 -0.102 2.792 1.00 0.00 H new ATOM 919 N LYS A 87 12.891 -3.519 1.665 1.00 0.00 N ATOM 920 CA LYS A 87 12.751 -4.569 2.683 1.00 0.00 C ATOM 921 C LYS A 87 13.103 -4.060 4.087 1.00 0.00 C ATOM 922 O LYS A 87 14.228 -3.625 4.324 1.00 0.00 O ATOM 923 CB LYS A 87 13.653 -5.743 2.286 1.00 0.00 C ATOM 924 CG LYS A 87 13.240 -7.008 3.038 1.00 0.00 C ATOM 925 CD LYS A 87 14.292 -8.094 2.824 1.00 0.00 C ATOM 926 CE LYS A 87 13.658 -9.431 3.176 1.00 0.00 C ATOM 927 NZ LYS A 87 14.621 -10.557 3.066 1.00 0.00 N ATOM 0 H LYS A 87 13.687 -3.659 1.043 1.00 0.00 H new ATOM 0 HA LYS A 87 11.710 -4.889 2.725 1.00 0.00 H new ATOM 0 HB2 LYS A 87 13.588 -5.913 1.211 1.00 0.00 H new ATOM 0 HB3 LYS A 87 14.693 -5.503 2.508 1.00 0.00 H new ATOM 0 HG2 LYS A 87 13.134 -6.794 4.101 1.00 0.00 H new ATOM 0 HG3 LYS A 87 12.268 -7.353 2.684 1.00 0.00 H new ATOM 0 HD2 LYS A 87 14.635 -8.095 1.790 1.00 0.00 H new ATOM 0 HD3 LYS A 87 15.165 -7.909 3.450 1.00 0.00 H new ATOM 0 HE2 LYS A 87 13.266 -9.389 4.192 1.00 0.00 H new ATOM 0 HE3 LYS A 87 12.811 -9.614 2.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 14.144 -11.447 3.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 14.976 -10.616 2.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 15.417 -10.397 3.715 1.00 0.00 H new ATOM 941 N GLU A 88 12.165 -4.159 5.022 1.00 0.00 N ATOM 942 CA GLU A 88 12.268 -3.652 6.391 1.00 0.00 C ATOM 943 C GLU A 88 11.310 -4.402 7.343 1.00 0.00 C ATOM 944 O GLU A 88 10.089 -4.303 7.207 1.00 0.00 O ATOM 945 CB GLU A 88 11.940 -2.151 6.352 1.00 0.00 C ATOM 946 CG GLU A 88 13.149 -1.285 6.699 1.00 0.00 C ATOM 947 CD GLU A 88 13.540 -1.399 8.179 1.00 0.00 C ATOM 948 OE1 GLU A 88 12.790 -2.045 8.954 1.00 0.00 O ATOM 949 OE2 GLU A 88 14.618 -0.897 8.571 1.00 0.00 O ATOM 0 H GLU A 88 11.271 -4.615 4.841 1.00 0.00 H new ATOM 0 HA GLU A 88 13.275 -3.813 6.775 1.00 0.00 H new ATOM 0 HB2 GLU A 88 11.579 -1.886 5.358 1.00 0.00 H new ATOM 0 HB3 GLU A 88 11.131 -1.940 7.052 1.00 0.00 H new ATOM 0 HG2 GLU A 88 13.995 -1.580 6.078 1.00 0.00 H new ATOM 0 HG3 GLU A 88 12.928 -0.244 6.463 1.00 0.00 H new ATOM 956 N GLY A 89 11.843 -5.160 8.310 1.00 0.00 N ATOM 957 CA GLY A 89 11.053 -6.026 9.203 1.00 0.00 C ATOM 958 C GLY A 89 10.544 -7.302 8.520 1.00 0.00 C ATOM 959 O GLY A 89 9.355 -7.616 8.613 1.00 0.00 O ATOM 0 H GLY A 89 12.845 -5.191 8.499 1.00 0.00 H new ATOM 0 HA2 GLY A 89 11.663 -6.302 10.063 1.00 0.00 H new ATOM 0 HA3 GLY A 89 10.202 -5.462 9.584 1.00 0.00 H new ATOM 963 N ARG A 90 11.424 -8.015 7.786 1.00 0.00 N ATOM 964 CA ARG A 90 11.171 -9.148 6.854 1.00 0.00 C ATOM 965 C ARG A 90 10.301 -8.779 5.634 1.00 0.00 C ATOM 966 O ARG A 90 10.648 -9.104 4.502 1.00 0.00 O ATOM 967 CB ARG A 90 10.564 -10.384 7.563 1.00 0.00 C ATOM 968 CG ARG A 90 11.557 -11.280 8.321 1.00 0.00 C ATOM 969 CD ARG A 90 12.225 -10.633 9.537 1.00 0.00 C ATOM 970 NE ARG A 90 11.270 -10.254 10.592 1.00 0.00 N ATOM 971 CZ ARG A 90 11.568 -9.584 11.687 1.00 0.00 C ATOM 972 NH1 ARG A 90 12.778 -9.195 11.961 1.00 0.00 N ATOM 973 NH2 ARG A 90 10.619 -9.314 12.523 1.00 0.00 N ATOM 0 H ARG A 90 12.420 -7.798 7.830 1.00 0.00 H new ATOM 0 HA ARG A 90 12.164 -9.403 6.483 1.00 0.00 H new ATOM 0 HB2 ARG A 90 9.806 -10.039 8.266 1.00 0.00 H new ATOM 0 HB3 ARG A 90 10.053 -10.992 6.817 1.00 0.00 H new ATOM 0 HG2 ARG A 90 11.033 -12.178 8.650 1.00 0.00 H new ATOM 0 HG3 ARG A 90 12.335 -11.600 7.627 1.00 0.00 H new ATOM 0 HD2 ARG A 90 12.958 -11.325 9.951 1.00 0.00 H new ATOM 0 HD3 ARG A 90 12.771 -9.746 9.214 1.00 0.00 H new ATOM 0 HE ARG A 90 10.297 -10.533 10.465 1.00 0.00 H new ATOM 0 HH11 ARG A 90 13.540 -9.407 11.317 1.00 0.00 H new ATOM 0 HH12 ARG A 90 12.965 -8.678 12.820 1.00 0.00 H new ATOM 0 HH21 ARG A 90 9.665 -9.618 12.328 1.00 0.00 H new ATOM 0 HH22 ARG A 90 10.824 -8.797 13.378 1.00 0.00 H new ATOM 987 N LYS A 91 9.199 -8.093 5.896 1.00 0.00 N ATOM 988 CA LYS A 91 8.226 -7.534 4.947 1.00 0.00 C ATOM 989 C LYS A 91 8.764 -6.254 4.304 1.00 0.00 C ATOM 990 O LYS A 91 9.885 -5.815 4.564 1.00 0.00 O ATOM 991 CB LYS A 91 6.912 -7.316 5.719 1.00 0.00 C ATOM 992 CG LYS A 91 6.110 -8.626 5.860 1.00 0.00 C ATOM 993 CD LYS A 91 5.048 -8.457 6.952 1.00 0.00 C ATOM 994 CE LYS A 91 4.094 -9.651 7.195 1.00 0.00 C ATOM 995 NZ LYS A 91 4.724 -10.883 7.759 1.00 0.00 N ATOM 0 H LYS A 91 8.932 -7.891 6.860 1.00 0.00 H new ATOM 0 HA LYS A 91 8.043 -8.216 4.117 1.00 0.00 H new ATOM 0 HB2 LYS A 91 7.133 -6.916 6.709 1.00 0.00 H new ATOM 0 HB3 LYS A 91 6.306 -6.572 5.203 1.00 0.00 H new ATOM 0 HG2 LYS A 91 5.636 -8.879 4.912 1.00 0.00 H new ATOM 0 HG3 LYS A 91 6.778 -9.449 6.112 1.00 0.00 H new ATOM 0 HD2 LYS A 91 5.558 -8.235 7.889 1.00 0.00 H new ATOM 0 HD3 LYS A 91 4.443 -7.585 6.704 1.00 0.00 H new ATOM 0 HE2 LYS A 91 3.303 -9.328 7.872 1.00 0.00 H new ATOM 0 HE3 LYS A 91 3.618 -9.910 6.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 3.999 -11.618 7.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 5.459 -11.226 7.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 5.153 -10.663 8.680 1.00 0.00 H new ATOM 1009 N PHE A 92 7.969 -5.664 3.415 1.00 0.00 N ATOM 1010 CA PHE A 92 8.338 -4.440 2.697 1.00 0.00 C ATOM 1011 C PHE A 92 7.760 -3.197 3.377 1.00 0.00 C ATOM 1012 O PHE A 92 6.610 -3.247 3.808 1.00 0.00 O ATOM 1013 CB PHE A 92 7.811 -4.509 1.262 1.00 0.00 C ATOM 1014 CG PHE A 92 8.753 -5.270 0.371 1.00 0.00 C ATOM 1015 CD1 PHE A 92 8.676 -6.670 0.315 1.00 0.00 C ATOM 1016 CD2 PHE A 92 9.765 -4.579 -0.312 1.00 0.00 C ATOM 1017 CE1 PHE A 92 9.637 -7.386 -0.424 1.00 0.00 C ATOM 1018 CE2 PHE A 92 10.719 -5.291 -1.052 1.00 0.00 C ATOM 1019 CZ PHE A 92 10.664 -6.697 -1.102 1.00 0.00 C ATOM 0 H PHE A 92 7.046 -6.021 3.169 1.00 0.00 H new ATOM 0 HA PHE A 92 9.425 -4.365 2.701 1.00 0.00 H new ATOM 0 HB2 PHE A 92 6.832 -4.989 1.254 1.00 0.00 H new ATOM 0 HB3 PHE A 92 7.675 -3.500 0.873 1.00 0.00 H new ATOM 0 HD1 PHE A 92 7.887 -7.194 0.834 1.00 0.00 H new ATOM 0 HD2 PHE A 92 9.809 -3.501 -0.268 1.00 0.00 H new ATOM 0 HE1 PHE A 92 9.588 -8.464 -0.472 1.00 0.00 H new ATOM 0 HE2 PHE A 92 11.496 -4.761 -1.584 1.00 0.00 H new ATOM 0 HZ PHE A 92 11.408 -7.247 -1.659 1.00 0.00 H new ATOM 1029 N VAL A 93 8.532 -2.113 3.415 1.00 0.00 N ATOM 1030 CA VAL A 93 8.076 -0.766 3.768 1.00 0.00 C ATOM 1031 C VAL A 93 7.853 -0.005 2.469 1.00 0.00 C ATOM 1032 O VAL A 93 8.800 0.358 1.772 1.00 0.00 O ATOM 1033 CB VAL A 93 9.070 -0.004 4.662 1.00 0.00 C ATOM 1034 CG1 VAL A 93 8.769 1.500 4.717 1.00 0.00 C ATOM 1035 CG2 VAL A 93 8.954 -0.545 6.085 1.00 0.00 C ATOM 0 H VAL A 93 9.527 -2.147 3.194 1.00 0.00 H new ATOM 0 HA VAL A 93 7.158 -0.852 4.349 1.00 0.00 H new ATOM 0 HB VAL A 93 10.066 -0.145 4.242 1.00 0.00 H new ATOM 0 HG11 VAL A 93 9.498 1.994 5.360 1.00 0.00 H new ATOM 0 HG12 VAL A 93 8.828 1.920 3.713 1.00 0.00 H new ATOM 0 HG13 VAL A 93 7.767 1.656 5.117 1.00 0.00 H new ATOM 0 HG21 VAL A 93 9.652 -0.016 6.733 1.00 0.00 H new ATOM 0 HG22 VAL A 93 7.937 -0.397 6.449 1.00 0.00 H new ATOM 0 HG23 VAL A 93 9.190 -1.609 6.090 1.00 0.00 H new ATOM 1045 N TYR A 94 6.583 0.246 2.165 1.00 0.00 N ATOM 1046 CA TYR A 94 6.130 1.139 1.119 1.00 0.00 C ATOM 1047 C TYR A 94 6.081 2.572 1.687 1.00 0.00 C ATOM 1048 O TYR A 94 5.430 2.832 2.706 1.00 0.00 O ATOM 1049 CB TYR A 94 4.755 0.661 0.629 1.00 0.00 C ATOM 1050 CG TYR A 94 4.798 -0.660 -0.129 1.00 0.00 C ATOM 1051 CD1 TYR A 94 4.786 -1.888 0.565 1.00 0.00 C ATOM 1052 CD2 TYR A 94 4.877 -0.658 -1.535 1.00 0.00 C ATOM 1053 CE1 TYR A 94 4.850 -3.102 -0.147 1.00 0.00 C ATOM 1054 CE2 TYR A 94 4.949 -1.871 -2.246 1.00 0.00 C ATOM 1055 CZ TYR A 94 4.927 -3.098 -1.554 1.00 0.00 C ATOM 1056 OH TYR A 94 4.948 -4.273 -2.232 1.00 0.00 O ATOM 0 H TYR A 94 5.811 -0.191 2.668 1.00 0.00 H new ATOM 0 HA TYR A 94 6.809 1.138 0.266 1.00 0.00 H new ATOM 0 HB2 TYR A 94 4.090 0.556 1.487 1.00 0.00 H new ATOM 0 HB3 TYR A 94 4.324 1.426 -0.017 1.00 0.00 H new ATOM 0 HD1 TYR A 94 4.728 -1.898 1.643 1.00 0.00 H new ATOM 0 HD2 TYR A 94 4.882 0.280 -2.071 1.00 0.00 H new ATOM 0 HE1 TYR A 94 4.840 -4.040 0.388 1.00 0.00 H new ATOM 0 HE2 TYR A 94 5.021 -1.861 -3.324 1.00 0.00 H new ATOM 0 HH TYR A 94 5.002 -4.095 -3.194 1.00 0.00 H new ATOM 1066 N ARG A 95 6.809 3.479 1.031 1.00 0.00 N ATOM 1067 CA ARG A 95 6.961 4.886 1.439 1.00 0.00 C ATOM 1068 C ARG A 95 7.061 5.863 0.253 1.00 0.00 C ATOM 1069 O ARG A 95 7.480 5.468 -0.834 1.00 0.00 O ATOM 1070 CB ARG A 95 8.198 5.000 2.351 1.00 0.00 C ATOM 1071 CG ARG A 95 9.493 4.471 1.700 1.00 0.00 C ATOM 1072 CD ARG A 95 10.728 5.160 2.281 1.00 0.00 C ATOM 1073 NE ARG A 95 10.808 6.562 1.829 1.00 0.00 N ATOM 1074 CZ ARG A 95 11.748 7.441 2.110 1.00 0.00 C ATOM 1075 NH1 ARG A 95 12.732 7.176 2.929 1.00 0.00 N ATOM 1076 NH2 ARG A 95 11.719 8.589 1.501 1.00 0.00 N ATOM 0 H ARG A 95 7.324 3.254 0.180 1.00 0.00 H new ATOM 0 HA ARG A 95 6.059 5.177 1.977 1.00 0.00 H new ATOM 0 HB2 ARG A 95 8.340 6.045 2.628 1.00 0.00 H new ATOM 0 HB3 ARG A 95 8.012 4.448 3.273 1.00 0.00 H new ATOM 0 HG2 ARG A 95 9.567 3.395 1.856 1.00 0.00 H new ATOM 0 HG3 ARG A 95 9.455 4.636 0.623 1.00 0.00 H new ATOM 0 HD2 ARG A 95 10.690 5.126 3.370 1.00 0.00 H new ATOM 0 HD3 ARG A 95 11.626 4.623 1.976 1.00 0.00 H new ATOM 0 HE ARG A 95 10.049 6.888 1.231 1.00 0.00 H new ATOM 0 HH11 ARG A 95 12.791 6.261 3.376 1.00 0.00 H new ATOM 0 HH12 ARG A 95 13.441 7.884 3.121 1.00 0.00 H new ATOM 0 HH21 ARG A 95 10.981 8.790 0.826 1.00 0.00 H new ATOM 0 HH22 ARG A 95 12.434 9.289 1.698 1.00 0.00 H new ATOM 1090 N PRO A 96 6.727 7.153 0.444 1.00 0.00 N ATOM 1091 CA PRO A 96 6.898 8.206 -0.557 1.00 0.00 C ATOM 1092 C PRO A 96 8.341 8.735 -0.650 1.00 0.00 C ATOM 1093 O PRO A 96 9.195 8.464 0.205 1.00 0.00 O ATOM 1094 CB PRO A 96 5.942 9.324 -0.106 1.00 0.00 C ATOM 1095 CG PRO A 96 5.981 9.220 1.417 1.00 0.00 C ATOM 1096 CD PRO A 96 6.091 7.712 1.641 1.00 0.00 C ATOM 0 HA PRO A 96 6.682 7.825 -1.555 1.00 0.00 H new ATOM 0 HB2 PRO A 96 6.275 10.303 -0.452 1.00 0.00 H new ATOM 0 HB3 PRO A 96 4.935 9.174 -0.495 1.00 0.00 H new ATOM 0 HG2 PRO A 96 6.831 9.756 1.839 1.00 0.00 H new ATOM 0 HG3 PRO A 96 5.083 9.634 1.876 1.00 0.00 H new ATOM 0 HD2 PRO A 96 6.683 7.495 2.530 1.00 0.00 H new ATOM 0 HD3 PRO A 96 5.106 7.271 1.798 1.00 0.00 H new