USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 497 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 15 TYR OH : rot 81:sc= 1.23 USER MOD Single : A 16 GLN :FLIP amide:sc= -0.722 F(o=-4.1!,f=-0.72) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -2.99 X(o=-3,f=-2.5) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 170:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= -1.01 USER MOD Single : A 31 THR OG1 : rot 126:sc= -0.228 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot -37:sc= -3.09 USER MOD Single : A 45 LYS NZ :NH3+ -154:sc= 0.0118 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -4.36! C(o=-4.4!,f=-8.8!) USER MOD Single : A 54 LYS NZ :NH3+ 133:sc= -0.119 (180deg=-1.27) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 147:sc=-0.00579 (180deg=-0.289) USER MOD Single : A 63 MET CE :methyl -159:sc= -5.97! (180deg=-7.18!) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 69 THR OG1 : rot -124:sc= -2.54 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -3.038 -8.992 -6.289 1.00 0.00 N ATOM 164 CA CYS A 11 -3.385 -9.552 -4.986 1.00 0.00 C ATOM 165 C CYS A 11 -2.313 -9.220 -3.950 1.00 0.00 C ATOM 166 O CYS A 11 -1.205 -8.805 -4.292 1.00 0.00 O ATOM 167 CB CYS A 11 -3.521 -11.070 -5.086 1.00 0.00 C ATOM 168 SG CYS A 11 -4.745 -11.495 -6.350 1.00 0.00 S ATOM 0 HA CYS A 11 -4.333 -9.114 -4.674 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.558 -11.515 -5.336 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.822 -11.481 -4.123 1.00 0.00 H new ATOM 173 N CYS A 12 -2.653 -9.417 -2.680 1.00 0.00 N ATOM 174 CA CYS A 12 -1.712 -9.148 -1.596 1.00 0.00 C ATOM 175 C CYS A 12 -1.375 -10.442 -0.866 1.00 0.00 C ATOM 176 O CYS A 12 -2.144 -11.402 -0.891 1.00 0.00 O ATOM 177 CB CYS A 12 -2.310 -8.158 -0.591 1.00 0.00 C ATOM 178 SG CYS A 12 -2.035 -6.461 -1.161 1.00 0.00 S ATOM 0 H CYS A 12 -3.565 -9.759 -2.377 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.810 -8.718 -2.032 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.378 -8.344 -0.476 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.854 -8.300 0.389 1.00 0.00 H new ATOM 183 N LEU A 13 -0.219 -10.460 -0.212 1.00 0.00 N ATOM 184 CA LEU A 13 0.207 -11.644 0.532 1.00 0.00 C ATOM 185 C LEU A 13 0.292 -11.323 2.020 1.00 0.00 C ATOM 186 O LEU A 13 -0.102 -12.122 2.869 1.00 0.00 O ATOM 187 CB LEU A 13 1.574 -12.128 0.041 1.00 0.00 C ATOM 188 CG LEU A 13 2.701 -11.092 0.121 1.00 0.00 C ATOM 189 CD1 LEU A 13 3.477 -11.275 1.430 1.00 0.00 C ATOM 190 CD2 LEU A 13 3.655 -11.278 -1.064 1.00 0.00 C ATOM 0 H LEU A 13 0.435 -9.678 -0.180 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.528 -12.432 0.368 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.863 -13.002 0.625 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.475 -12.455 -0.994 1.00 0.00 H new ATOM 0 HG LEU A 13 2.271 -10.091 0.090 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.278 -10.537 1.485 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.802 -11.141 2.275 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.904 -12.277 1.463 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.456 -10.541 -1.006 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.082 -12.280 -1.034 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.107 -11.145 -1.997 1.00 0.00 H new ATOM 202 N GLY A 14 0.802 -10.134 2.320 1.00 0.00 N ATOM 203 CA GLY A 14 0.931 -9.689 3.703 1.00 0.00 C ATOM 204 C GLY A 14 0.840 -8.173 3.771 1.00 0.00 C ATOM 205 O GLY A 14 1.234 -7.471 2.840 1.00 0.00 O ATOM 0 H GLY A 14 1.132 -9.462 1.627 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.146 -10.137 4.313 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.884 -10.023 4.114 1.00 0.00 H new ATOM 209 N TYR A 15 0.311 -7.672 4.880 1.00 0.00 N ATOM 210 CA TYR A 15 0.168 -6.230 5.049 1.00 0.00 C ATOM 211 C TYR A 15 1.425 -5.637 5.671 1.00 0.00 C ATOM 212 O TYR A 15 2.276 -6.352 6.199 1.00 0.00 O ATOM 213 CB TYR A 15 -1.031 -5.904 5.941 1.00 0.00 C ATOM 214 CG TYR A 15 -2.286 -6.456 5.310 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.999 -5.680 4.395 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.733 -7.741 5.639 1.00 0.00 C ATOM 217 CE1 TYR A 15 -4.161 -6.181 3.805 1.00 0.00 C ATOM 218 CE2 TYR A 15 -3.898 -8.246 5.047 1.00 0.00 C ATOM 219 CZ TYR A 15 -4.613 -7.466 4.131 1.00 0.00 C ATOM 220 OH TYR A 15 -5.762 -7.962 3.548 1.00 0.00 O ATOM 0 H TYR A 15 -0.022 -8.232 5.665 1.00 0.00 H new ATOM 0 HA TYR A 15 0.011 -5.795 4.062 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.889 -6.334 6.932 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.120 -4.825 6.071 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.651 -4.689 4.143 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.181 -8.341 6.347 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.711 -5.578 3.098 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.245 -9.238 5.298 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.554 -8.303 2.653 1.00 0.00 H new ATOM 230 N GLN A 16 1.531 -4.314 5.595 1.00 0.00 N ATOM 231 CA GLN A 16 2.688 -3.610 6.146 1.00 0.00 C ATOM 232 C GLN A 16 2.837 -3.899 7.636 1.00 0.00 C ATOM 233 O GLN A 16 3.918 -4.254 8.103 1.00 0.00 O ATOM 234 CB GLN A 16 2.543 -2.092 5.943 1.00 0.00 C ATOM 235 CG GLN A 16 3.779 -1.341 6.474 1.00 0.00 C ATOM 236 CD GLN A 16 5.069 -1.896 5.860 1.00 0.00 C ATOM 237 OE1 GLN A 16 5.052 -2.409 4.659 1.00 0.00 O flip ATOM 238 NE2 GLN A 16 6.124 -1.862 6.494 1.00 0.00 N flip ATOM 0 H GLN A 16 0.835 -3.709 5.160 1.00 0.00 H new ATOM 0 HA GLN A 16 3.574 -3.965 5.620 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.409 -1.875 4.883 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.649 -1.737 6.456 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.690 -0.279 6.243 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.823 -1.428 7.560 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.142 -1.462 7.432 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.979 -2.233 6.081 1.00 0.00 H new ATOM 247 N LYS A 17 1.734 -3.711 8.371 1.00 0.00 N ATOM 248 CA LYS A 17 1.694 -3.919 9.833 1.00 0.00 C ATOM 249 C LYS A 17 2.120 -2.648 10.567 1.00 0.00 C ATOM 250 O LYS A 17 1.499 -2.249 11.552 1.00 0.00 O ATOM 251 CB LYS A 17 2.579 -5.090 10.301 1.00 0.00 C ATOM 252 CG LYS A 17 2.308 -6.328 9.438 1.00 0.00 C ATOM 253 CD LYS A 17 1.352 -7.271 10.174 1.00 0.00 C ATOM 254 CE LYS A 17 0.680 -8.205 9.167 1.00 0.00 C ATOM 255 NZ LYS A 17 -0.674 -8.579 9.664 1.00 0.00 N ATOM 0 H LYS A 17 0.843 -3.411 7.975 1.00 0.00 H new ATOM 0 HA LYS A 17 0.661 -4.168 10.074 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.631 -4.812 10.233 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.376 -5.315 11.348 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.876 -6.030 8.483 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.244 -6.842 9.218 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.898 -7.852 10.917 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.598 -6.695 10.711 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.600 -7.715 8.197 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.286 -9.099 9.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.132 -9.214 8.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.586 -9.063 10.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.251 -7.721 9.779 1.00 0.00 H new ATOM 269 N ARG A 18 3.180 -2.009 10.076 1.00 0.00 N ATOM 270 CA ARG A 18 3.669 -0.779 10.690 1.00 0.00 C ATOM 271 C ARG A 18 3.199 0.433 9.877 1.00 0.00 C ATOM 272 O ARG A 18 3.014 0.331 8.664 1.00 0.00 O ATOM 273 CB ARG A 18 5.198 -0.778 10.751 1.00 0.00 C ATOM 274 CG ARG A 18 5.680 -2.039 11.472 1.00 0.00 C ATOM 275 CD ARG A 18 5.591 -1.829 12.984 1.00 0.00 C ATOM 276 NE ARG A 18 6.432 -2.798 13.691 1.00 0.00 N ATOM 277 CZ ARG A 18 6.525 -2.820 15.028 1.00 0.00 C ATOM 278 NH1 ARG A 18 5.858 -1.968 15.771 1.00 0.00 N ATOM 279 NH2 ARG A 18 7.290 -3.707 15.603 1.00 0.00 N ATOM 0 H ARG A 18 3.711 -2.320 9.263 1.00 0.00 H new ATOM 0 HA ARG A 18 3.271 -0.721 11.703 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.613 -0.741 9.744 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.551 0.111 11.274 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.072 -2.894 11.177 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.707 -2.264 11.185 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.905 -0.816 13.235 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.556 -1.932 13.310 1.00 0.00 H new ATOM 0 HE ARG A 18 6.964 -3.478 13.148 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.255 -1.272 15.332 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.943 -2.002 16.787 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.811 -4.376 15.036 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.367 -3.732 16.620 1.00 0.00 H new ATOM 293 N PRO A 19 2.992 1.590 10.526 1.00 0.00 N ATOM 294 CA PRO A 19 2.532 2.801 9.823 1.00 0.00 C ATOM 295 C PRO A 19 3.667 3.578 9.159 1.00 0.00 C ATOM 296 O PRO A 19 4.714 3.819 9.761 1.00 0.00 O ATOM 297 CB PRO A 19 1.905 3.610 10.951 1.00 0.00 C ATOM 298 CG PRO A 19 2.540 3.135 12.252 1.00 0.00 C ATOM 299 CD PRO A 19 3.191 1.775 11.981 1.00 0.00 C ATOM 0 HA PRO A 19 1.855 2.572 9.000 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.080 4.676 10.804 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.825 3.465 10.974 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.283 3.853 12.600 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.788 3.050 13.036 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.248 1.774 12.246 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.717 0.980 12.557 1.00 0.00 H new ATOM 307 N LEU A 20 3.441 3.970 7.905 1.00 0.00 N ATOM 308 CA LEU A 20 4.444 4.726 7.154 1.00 0.00 C ATOM 309 C LEU A 20 4.014 6.192 7.023 1.00 0.00 C ATOM 310 O LEU A 20 2.821 6.496 7.070 1.00 0.00 O ATOM 311 CB LEU A 20 4.640 4.140 5.744 1.00 0.00 C ATOM 312 CG LEU A 20 4.290 2.656 5.579 1.00 0.00 C ATOM 313 CD1 LEU A 20 4.722 2.181 4.191 1.00 0.00 C ATOM 314 CD2 LEU A 20 5.015 1.835 6.647 1.00 0.00 C ATOM 0 H LEU A 20 2.581 3.779 7.391 1.00 0.00 H new ATOM 0 HA LEU A 20 5.384 4.660 7.701 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.034 4.716 5.045 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.681 4.282 5.454 1.00 0.00 H new ATOM 0 HG LEU A 20 3.214 2.524 5.690 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.473 1.126 4.074 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.203 2.763 3.429 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.798 2.315 4.079 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.765 0.781 6.528 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.092 1.967 6.539 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.706 2.172 7.637 1.00 0.00 H new ATOM 326 N PRO A 21 4.970 7.120 6.851 1.00 0.00 N ATOM 327 CA PRO A 21 4.647 8.551 6.709 1.00 0.00 C ATOM 328 C PRO A 21 4.250 8.916 5.281 1.00 0.00 C ATOM 329 O PRO A 21 4.904 8.516 4.319 1.00 0.00 O ATOM 330 CB PRO A 21 5.962 9.222 7.090 1.00 0.00 C ATOM 331 CG PRO A 21 7.071 8.204 6.842 1.00 0.00 C ATOM 332 CD PRO A 21 6.419 6.817 6.789 1.00 0.00 C ATOM 0 HA PRO A 21 3.796 8.853 7.319 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.123 10.120 6.494 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.949 9.531 8.135 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.588 8.421 5.907 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.816 8.247 7.636 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.680 6.284 5.875 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.735 6.191 7.624 1.00 0.00 H new ATOM 340 N GLN A 22 3.174 9.685 5.155 1.00 0.00 N ATOM 341 CA GLN A 22 2.703 10.107 3.838 1.00 0.00 C ATOM 342 C GLN A 22 3.706 11.053 3.165 1.00 0.00 C ATOM 343 O GLN A 22 3.607 11.326 1.969 1.00 0.00 O ATOM 344 CB GLN A 22 1.356 10.821 3.960 1.00 0.00 C ATOM 345 CG GLN A 22 0.701 10.924 2.580 1.00 0.00 C ATOM 346 CD GLN A 22 1.032 12.274 1.955 1.00 0.00 C ATOM 347 OE1 GLN A 22 0.831 13.319 2.576 1.00 0.00 O ATOM 348 NE2 GLN A 22 1.532 12.317 0.751 1.00 0.00 N ATOM 0 H GLN A 22 2.616 10.026 5.938 1.00 0.00 H new ATOM 0 HA GLN A 22 2.595 9.211 3.226 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.705 10.275 4.643 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.498 11.816 4.381 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.055 10.118 1.937 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.379 10.809 2.670 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.699 11.452 0.237 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.757 13.216 0.324 1.00 0.00 H new ATOM 357 N VAL A 23 4.668 11.561 3.944 1.00 0.00 N ATOM 358 CA VAL A 23 5.672 12.483 3.413 1.00 0.00 C ATOM 359 C VAL A 23 6.385 11.893 2.193 1.00 0.00 C ATOM 360 O VAL A 23 6.752 12.611 1.263 1.00 0.00 O ATOM 361 CB VAL A 23 6.694 12.826 4.510 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.445 11.562 4.945 1.00 0.00 C ATOM 363 CG2 VAL A 23 7.697 13.855 3.989 1.00 0.00 C ATOM 0 H VAL A 23 4.770 11.350 4.937 1.00 0.00 H new ATOM 0 HA VAL A 23 5.163 13.392 3.092 1.00 0.00 H new ATOM 0 HB VAL A 23 6.160 13.241 5.365 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.166 11.816 5.722 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.735 10.832 5.334 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.969 11.137 4.089 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.416 14.091 4.773 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.222 13.446 3.126 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.169 14.762 3.696 1.00 0.00 H new ATOM 373 N LEU A 24 6.566 10.581 2.208 1.00 0.00 N ATOM 374 CA LEU A 24 7.224 9.899 1.098 1.00 0.00 C ATOM 375 C LEU A 24 6.183 9.258 0.192 1.00 0.00 C ATOM 376 O LEU A 24 6.372 9.142 -1.019 1.00 0.00 O ATOM 377 CB LEU A 24 8.148 8.802 1.624 1.00 0.00 C ATOM 378 CG LEU A 24 7.443 7.682 2.401 1.00 0.00 C ATOM 379 CD1 LEU A 24 6.865 6.645 1.426 1.00 0.00 C ATOM 380 CD2 LEU A 24 8.446 7.010 3.339 1.00 0.00 C ATOM 0 H LEU A 24 6.270 9.969 2.969 1.00 0.00 H new ATOM 0 HA LEU A 24 7.804 10.634 0.541 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.680 8.361 0.782 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.897 9.258 2.271 1.00 0.00 H new ATOM 0 HG LEU A 24 6.626 8.107 2.984 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.367 5.855 1.988 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.146 7.128 0.765 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.671 6.215 0.832 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.949 6.214 3.893 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.265 6.590 2.755 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.840 7.747 4.039 1.00 0.00 H new ATOM 392 N LEU A 25 5.087 8.821 0.808 1.00 0.00 N ATOM 393 CA LEU A 25 4.013 8.162 0.069 1.00 0.00 C ATOM 394 C LEU A 25 3.481 9.055 -1.047 1.00 0.00 C ATOM 395 O LEU A 25 3.537 10.282 -0.966 1.00 0.00 O ATOM 396 CB LEU A 25 2.866 7.790 1.014 1.00 0.00 C ATOM 397 CG LEU A 25 2.141 6.477 0.693 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.157 5.343 0.532 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.185 6.138 1.839 1.00 0.00 C ATOM 0 H LEU A 25 4.920 8.910 1.810 1.00 0.00 H new ATOM 0 HA LEU A 25 4.426 7.257 -0.377 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.261 7.728 2.028 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.135 8.599 1.005 1.00 0.00 H new ATOM 0 HG LEU A 25 1.583 6.593 -0.236 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.633 4.415 0.304 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.843 5.582 -0.281 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.720 5.224 1.458 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.667 5.205 1.617 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.751 6.027 2.764 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.456 6.940 1.954 1.00 0.00 H new ATOM 411 N SER A 26 2.973 8.414 -2.095 1.00 0.00 N ATOM 412 CA SER A 26 2.437 9.149 -3.240 1.00 0.00 C ATOM 413 C SER A 26 0.941 8.887 -3.415 1.00 0.00 C ATOM 414 O SER A 26 0.118 9.787 -3.244 1.00 0.00 O ATOM 415 CB SER A 26 3.168 8.744 -4.522 1.00 0.00 C ATOM 416 OG SER A 26 3.288 9.877 -5.371 1.00 0.00 O ATOM 0 H SER A 26 2.920 7.399 -2.177 1.00 0.00 H new ATOM 0 HA SER A 26 2.589 10.211 -3.048 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.155 8.349 -4.282 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.621 7.950 -5.031 1.00 0.00 H new ATOM 0 HG SER A 26 3.757 9.622 -6.193 1.00 0.00 H new ATOM 422 N SER A 27 0.597 7.651 -3.770 1.00 0.00 N ATOM 423 CA SER A 27 -0.805 7.291 -3.979 1.00 0.00 C ATOM 424 C SER A 27 -1.053 5.836 -3.563 1.00 0.00 C ATOM 425 O SER A 27 -0.251 5.235 -2.849 1.00 0.00 O ATOM 426 CB SER A 27 -1.178 7.482 -5.455 1.00 0.00 C ATOM 427 OG SER A 27 -2.347 8.287 -5.542 1.00 0.00 O ATOM 0 H SER A 27 1.260 6.890 -3.918 1.00 0.00 H new ATOM 0 HA SER A 27 -1.427 7.941 -3.363 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.356 7.955 -5.992 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.352 6.515 -5.926 1.00 0.00 H new ATOM 0 HG SER A 27 -2.497 8.546 -6.475 1.00 0.00 H new ATOM 433 N TRP A 28 -2.179 5.281 -4.016 1.00 0.00 N ATOM 434 CA TRP A 28 -2.533 3.900 -3.687 1.00 0.00 C ATOM 435 C TRP A 28 -3.537 3.358 -4.695 1.00 0.00 C ATOM 436 O TRP A 28 -4.487 4.044 -5.072 1.00 0.00 O ATOM 437 CB TRP A 28 -3.157 3.813 -2.289 1.00 0.00 C ATOM 438 CG TRP A 28 -4.247 4.833 -2.160 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.062 6.120 -1.786 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.678 4.678 -2.401 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.283 6.767 -1.782 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.311 5.921 -2.156 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.483 3.593 -2.805 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.689 6.082 -2.309 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.870 3.755 -2.957 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.470 4.996 -2.710 1.00 0.00 C ATOM 0 H TRP A 28 -2.856 5.763 -4.607 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.617 3.310 -3.714 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.559 2.814 -2.121 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.395 3.982 -1.528 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.113 6.569 -1.532 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.410 7.748 -1.534 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.030 2.632 -2.999 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.148 7.041 -2.118 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.477 2.917 -3.266 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.537 5.113 -2.830 1.00 0.00 H new ATOM 457 N TYR A 29 -3.330 2.114 -5.119 1.00 0.00 N ATOM 458 CA TYR A 29 -4.248 1.495 -6.076 1.00 0.00 C ATOM 459 C TYR A 29 -4.897 0.245 -5.461 1.00 0.00 C ATOM 460 O TYR A 29 -4.240 -0.500 -4.736 1.00 0.00 O ATOM 461 CB TYR A 29 -3.533 1.130 -7.390 1.00 0.00 C ATOM 462 CG TYR A 29 -2.497 0.045 -7.175 1.00 0.00 C ATOM 463 CD1 TYR A 29 -1.251 0.358 -6.616 1.00 0.00 C ATOM 464 CD2 TYR A 29 -2.780 -1.270 -7.561 1.00 0.00 C ATOM 465 CE1 TYR A 29 -0.292 -0.647 -6.441 1.00 0.00 C ATOM 466 CE2 TYR A 29 -1.819 -2.272 -7.390 1.00 0.00 C ATOM 467 CZ TYR A 29 -0.575 -1.962 -6.831 1.00 0.00 C ATOM 468 OH TYR A 29 0.372 -2.951 -6.664 1.00 0.00 O ATOM 0 H TYR A 29 -2.552 1.524 -4.824 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.025 2.223 -6.309 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.266 0.794 -8.123 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.052 2.017 -7.803 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.031 1.373 -6.320 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.741 -1.511 -7.991 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.667 -0.408 -6.005 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.038 -3.286 -7.690 1.00 0.00 H new ATOM 0 HH TYR A 29 0.014 -3.805 -6.985 1.00 0.00 H new ATOM 478 N PRO A 30 -6.194 0.003 -5.726 1.00 0.00 N ATOM 479 CA PRO A 30 -6.895 -1.164 -5.162 1.00 0.00 C ATOM 480 C PRO A 30 -6.626 -2.450 -5.936 1.00 0.00 C ATOM 481 O PRO A 30 -6.328 -2.427 -7.130 1.00 0.00 O ATOM 482 CB PRO A 30 -8.358 -0.758 -5.282 1.00 0.00 C ATOM 483 CG PRO A 30 -8.446 0.278 -6.396 1.00 0.00 C ATOM 484 CD PRO A 30 -7.041 0.855 -6.595 1.00 0.00 C ATOM 0 HA PRO A 30 -6.572 -1.390 -4.146 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.980 -1.623 -5.511 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.721 -0.344 -4.341 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.808 -0.179 -7.317 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.151 1.066 -6.133 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.729 0.801 -7.638 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.992 1.903 -6.301 1.00 0.00 H new ATOM 492 N THR A 31 -6.738 -3.574 -5.234 1.00 0.00 N ATOM 493 CA THR A 31 -6.510 -4.876 -5.854 1.00 0.00 C ATOM 494 C THR A 31 -7.835 -5.612 -6.041 1.00 0.00 C ATOM 495 O THR A 31 -8.898 -5.111 -5.676 1.00 0.00 O ATOM 496 CB THR A 31 -5.572 -5.728 -4.989 1.00 0.00 C ATOM 497 OG1 THR A 31 -5.412 -7.009 -5.580 1.00 0.00 O ATOM 498 CG2 THR A 31 -6.154 -5.880 -3.582 1.00 0.00 C ATOM 0 H THR A 31 -6.983 -3.611 -4.245 1.00 0.00 H new ATOM 0 HA THR A 31 -6.047 -4.713 -6.827 1.00 0.00 H new ATOM 0 HB THR A 31 -4.602 -5.236 -4.922 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.458 -7.196 -5.703 1.00 0.00 H new ATOM 0 HG21 THR A 31 -5.482 -6.486 -2.974 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.267 -4.896 -3.127 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.128 -6.366 -3.642 1.00 0.00 H new ATOM 506 N SER A 32 -7.755 -6.806 -6.619 1.00 0.00 N ATOM 507 CA SER A 32 -8.951 -7.609 -6.857 1.00 0.00 C ATOM 508 C SER A 32 -9.485 -8.178 -5.547 1.00 0.00 C ATOM 509 O SER A 32 -8.739 -8.364 -4.585 1.00 0.00 O ATOM 510 CB SER A 32 -8.641 -8.761 -7.813 1.00 0.00 C ATOM 511 OG SER A 32 -9.783 -9.024 -8.618 1.00 0.00 O ATOM 0 H SER A 32 -6.884 -7.237 -6.929 1.00 0.00 H new ATOM 0 HA SER A 32 -9.706 -6.961 -7.303 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.789 -8.507 -8.443 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.366 -9.653 -7.249 1.00 0.00 H new ATOM 0 HG SER A 32 -9.587 -9.761 -9.233 1.00 0.00 H new ATOM 517 N GLN A 33 -10.785 -8.453 -5.522 1.00 0.00 N ATOM 518 CA GLN A 33 -11.417 -9.004 -4.325 1.00 0.00 C ATOM 519 C GLN A 33 -11.299 -10.526 -4.308 1.00 0.00 C ATOM 520 O GLN A 33 -11.235 -11.145 -3.246 1.00 0.00 O ATOM 521 CB GLN A 33 -12.897 -8.618 -4.277 1.00 0.00 C ATOM 522 CG GLN A 33 -13.056 -7.293 -3.529 1.00 0.00 C ATOM 523 CD GLN A 33 -14.386 -7.286 -2.783 1.00 0.00 C ATOM 524 OE1 GLN A 33 -15.451 -7.233 -3.399 1.00 0.00 O ATOM 525 NE2 GLN A 33 -14.389 -7.337 -1.479 1.00 0.00 N ATOM 0 H GLN A 33 -11.418 -8.306 -6.308 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.905 -8.592 -3.455 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -13.293 -8.526 -5.289 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -13.471 -9.400 -3.780 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -12.233 -7.158 -2.827 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -13.016 -6.460 -4.231 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -13.507 -7.381 -0.968 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -15.273 -7.333 -0.970 1.00 0.00 H new ATOM 534 N LEU A 34 -11.271 -11.123 -5.498 1.00 0.00 N ATOM 535 CA LEU A 34 -11.159 -12.577 -5.615 1.00 0.00 C ATOM 536 C LEU A 34 -9.902 -13.091 -4.910 1.00 0.00 C ATOM 537 O LEU A 34 -9.833 -14.254 -4.513 1.00 0.00 O ATOM 538 CB LEU A 34 -11.107 -12.998 -7.088 1.00 0.00 C ATOM 539 CG LEU A 34 -12.433 -12.909 -7.861 1.00 0.00 C ATOM 540 CD1 LEU A 34 -13.561 -13.550 -7.048 1.00 0.00 C ATOM 541 CD2 LEU A 34 -12.774 -11.441 -8.128 1.00 0.00 C ATOM 0 H LEU A 34 -11.324 -10.628 -6.388 1.00 0.00 H new ATOM 0 HA LEU A 34 -12.039 -13.010 -5.140 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -10.370 -12.377 -7.597 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -10.748 -14.026 -7.139 1.00 0.00 H new ATOM 0 HG LEU A 34 -12.326 -13.440 -8.807 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -14.495 -13.481 -7.605 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.326 -14.598 -6.862 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -13.666 -13.028 -6.097 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -13.714 -11.380 -8.676 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -12.871 -10.912 -7.180 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -11.980 -10.984 -8.718 1.00 0.00 H new ATOM 553 N CYS A 35 -8.907 -12.215 -4.759 1.00 0.00 N ATOM 554 CA CYS A 35 -7.656 -12.598 -4.100 1.00 0.00 C ATOM 555 C CYS A 35 -7.927 -13.089 -2.680 1.00 0.00 C ATOM 556 O CYS A 35 -8.689 -12.476 -1.933 1.00 0.00 O ATOM 557 CB CYS A 35 -6.694 -11.407 -4.030 1.00 0.00 C ATOM 558 SG CYS A 35 -6.472 -10.690 -5.679 1.00 0.00 S ATOM 0 H CYS A 35 -8.941 -11.247 -5.079 1.00 0.00 H new ATOM 0 HA CYS A 35 -7.205 -13.398 -4.687 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.085 -10.653 -3.347 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.732 -11.729 -3.632 1.00 0.00 H new ATOM 563 N SER A 36 -7.286 -14.198 -2.312 1.00 0.00 N ATOM 564 CA SER A 36 -7.460 -14.757 -0.972 1.00 0.00 C ATOM 565 C SER A 36 -6.998 -13.751 0.077 1.00 0.00 C ATOM 566 O SER A 36 -7.579 -13.639 1.157 1.00 0.00 O ATOM 567 CB SER A 36 -6.652 -16.046 -0.818 1.00 0.00 C ATOM 568 OG SER A 36 -6.999 -16.944 -1.863 1.00 0.00 O ATOM 0 H SER A 36 -6.650 -14.721 -2.914 1.00 0.00 H new ATOM 0 HA SER A 36 -8.518 -14.978 -0.830 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.585 -15.826 -0.851 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.854 -16.502 0.151 1.00 0.00 H new ATOM 0 HG SER A 36 -6.482 -17.771 -1.769 1.00 0.00 H new ATOM 574 N LYS A 37 -5.949 -13.011 -0.268 1.00 0.00 N ATOM 575 CA LYS A 37 -5.406 -11.998 0.629 1.00 0.00 C ATOM 576 C LYS A 37 -5.490 -10.622 -0.042 1.00 0.00 C ATOM 577 O LYS A 37 -4.565 -10.220 -0.748 1.00 0.00 O ATOM 578 CB LYS A 37 -3.943 -12.304 0.961 1.00 0.00 C ATOM 579 CG LYS A 37 -3.867 -13.142 2.238 1.00 0.00 C ATOM 580 CD LYS A 37 -4.242 -12.276 3.443 1.00 0.00 C ATOM 581 CE LYS A 37 -2.971 -11.711 4.082 1.00 0.00 C ATOM 582 NZ LYS A 37 -2.446 -12.679 5.086 1.00 0.00 N ATOM 0 H LYS A 37 -5.460 -13.094 -1.159 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.988 -12.001 1.550 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -3.477 -12.841 0.134 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.388 -11.375 1.091 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.542 -13.995 2.166 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.861 -13.542 2.364 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -4.897 -11.463 3.130 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.796 -12.868 4.172 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.219 -11.522 3.316 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.186 -10.755 4.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -1.582 -12.295 5.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.163 -12.838 5.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.226 -13.581 4.617 1.00 0.00 H new ATOM 596 N PRO A 38 -6.598 -9.886 0.153 1.00 0.00 N ATOM 597 CA PRO A 38 -6.766 -8.560 -0.469 1.00 0.00 C ATOM 598 C PRO A 38 -6.013 -7.456 0.267 1.00 0.00 C ATOM 599 O PRO A 38 -5.156 -7.720 1.112 1.00 0.00 O ATOM 600 CB PRO A 38 -8.270 -8.344 -0.381 1.00 0.00 C ATOM 601 CG PRO A 38 -8.780 -9.214 0.762 1.00 0.00 C ATOM 602 CD PRO A 38 -7.741 -10.314 0.996 1.00 0.00 C ATOM 0 HA PRO A 38 -6.365 -8.524 -1.482 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -8.499 -7.294 -0.198 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -8.754 -8.617 -1.319 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -8.920 -8.619 1.665 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.749 -9.647 0.512 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -7.461 -10.386 2.047 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.117 -11.293 0.698 1.00 0.00 H new ATOM 610 N GLY A 39 -6.339 -6.214 -0.077 1.00 0.00 N ATOM 611 CA GLY A 39 -5.688 -5.063 0.541 1.00 0.00 C ATOM 612 C GLY A 39 -5.171 -4.116 -0.532 1.00 0.00 C ATOM 613 O GLY A 39 -4.650 -4.550 -1.559 1.00 0.00 O ATOM 0 H GLY A 39 -7.045 -5.979 -0.775 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -6.393 -4.541 1.189 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.863 -5.397 1.171 1.00 0.00 H new ATOM 617 N VAL A 40 -5.319 -2.817 -0.294 1.00 0.00 N ATOM 618 CA VAL A 40 -4.858 -1.829 -1.264 1.00 0.00 C ATOM 619 C VAL A 40 -3.348 -1.653 -1.163 1.00 0.00 C ATOM 620 O VAL A 40 -2.783 -1.581 -0.071 1.00 0.00 O ATOM 621 CB VAL A 40 -5.536 -0.472 -1.034 1.00 0.00 C ATOM 622 CG1 VAL A 40 -5.145 0.498 -2.152 1.00 0.00 C ATOM 623 CG2 VAL A 40 -7.054 -0.647 -1.033 1.00 0.00 C ATOM 0 H VAL A 40 -5.747 -2.428 0.546 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.121 -2.193 -2.257 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.212 -0.073 -0.073 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.629 1.460 -1.985 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.063 0.632 -2.156 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.464 0.094 -3.113 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.532 0.319 -0.869 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.374 -1.052 -1.993 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -7.341 -1.333 -0.236 1.00 0.00 H new ATOM 633 N ILE A 41 -2.705 -1.572 -2.322 1.00 0.00 N ATOM 634 CA ILE A 41 -1.262 -1.388 -2.372 1.00 0.00 C ATOM 635 C ILE A 41 -0.944 0.104 -2.484 1.00 0.00 C ATOM 636 O ILE A 41 -1.482 0.808 -3.338 1.00 0.00 O ATOM 637 CB ILE A 41 -0.675 -2.162 -3.570 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.718 -3.660 -3.261 1.00 0.00 C ATOM 639 CG2 ILE A 41 0.783 -1.756 -3.835 1.00 0.00 C ATOM 640 CD1 ILE A 41 -2.159 -4.162 -3.350 1.00 0.00 C ATOM 0 H ILE A 41 -3.158 -1.631 -3.234 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.811 -1.777 -1.459 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.268 -1.928 -4.454 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.089 -4.205 -3.965 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.318 -3.847 -2.265 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.169 -2.319 -4.685 1.00 0.00 H new ATOM 0 HG22 ILE A 41 0.829 -0.689 -4.055 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.387 -1.971 -2.953 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.187 -5.229 -3.130 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.776 -3.626 -2.629 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.543 -3.989 -4.355 1.00 0.00 H new ATOM 652 N PHE A 42 -0.063 0.570 -1.607 1.00 0.00 N ATOM 653 CA PHE A 42 0.326 1.974 -1.609 1.00 0.00 C ATOM 654 C PHE A 42 1.583 2.169 -2.449 1.00 0.00 C ATOM 655 O PHE A 42 2.613 1.541 -2.207 1.00 0.00 O ATOM 656 CB PHE A 42 0.605 2.453 -0.179 1.00 0.00 C ATOM 657 CG PHE A 42 -0.616 3.142 0.380 1.00 0.00 C ATOM 658 CD1 PHE A 42 -1.596 2.399 1.048 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.763 4.526 0.236 1.00 0.00 C ATOM 660 CE1 PHE A 42 -2.725 3.041 1.570 1.00 0.00 C ATOM 661 CE2 PHE A 42 -1.892 5.167 0.756 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.872 4.425 1.424 1.00 0.00 C ATOM 0 H PHE A 42 0.392 0.002 -0.892 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.494 2.554 -2.033 1.00 0.00 H new ATOM 0 HB2 PHE A 42 0.876 1.606 0.451 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.453 3.137 -0.175 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.481 1.331 1.161 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.005 5.099 -0.277 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.482 2.469 2.085 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.007 6.235 0.642 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.743 4.921 1.827 1.00 0.00 H new ATOM 672 N LEU A 43 1.490 3.054 -3.435 1.00 0.00 N ATOM 673 CA LEU A 43 2.630 3.334 -4.300 1.00 0.00 C ATOM 674 C LEU A 43 3.335 4.601 -3.834 1.00 0.00 C ATOM 675 O LEU A 43 2.888 5.713 -4.118 1.00 0.00 O ATOM 676 CB LEU A 43 2.174 3.522 -5.747 1.00 0.00 C ATOM 677 CG LEU A 43 1.541 2.290 -6.394 1.00 0.00 C ATOM 678 CD1 LEU A 43 0.650 2.727 -7.557 1.00 0.00 C ATOM 679 CD2 LEU A 43 2.642 1.368 -6.917 1.00 0.00 C ATOM 0 H LEU A 43 0.647 3.585 -3.654 1.00 0.00 H new ATOM 0 HA LEU A 43 3.315 2.488 -4.247 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.455 4.341 -5.781 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.033 3.826 -6.345 1.00 0.00 H new ATOM 0 HG LEU A 43 0.941 1.759 -5.655 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.198 1.849 -8.019 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.135 3.386 -7.186 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.250 3.257 -8.296 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.192 0.489 -7.379 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.241 1.900 -7.656 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.280 1.057 -6.089 1.00 0.00 H new ATOM 691 N THR A 44 4.440 4.428 -3.115 1.00 0.00 N ATOM 692 CA THR A 44 5.190 5.574 -2.619 1.00 0.00 C ATOM 693 C THR A 44 5.727 6.395 -3.786 1.00 0.00 C ATOM 694 O THR A 44 5.697 5.957 -4.936 1.00 0.00 O ATOM 695 CB THR A 44 6.356 5.112 -1.748 1.00 0.00 C ATOM 696 OG1 THR A 44 7.262 4.363 -2.543 1.00 0.00 O ATOM 697 CG2 THR A 44 5.831 4.234 -0.610 1.00 0.00 C ATOM 0 H THR A 44 4.830 3.519 -2.866 1.00 0.00 H new ATOM 0 HA THR A 44 4.518 6.190 -2.020 1.00 0.00 H new ATOM 0 HB THR A 44 6.865 5.980 -1.328 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.761 3.824 -3.190 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.665 3.905 0.010 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.130 4.806 -0.002 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.323 3.364 -1.026 1.00 0.00 H new ATOM 705 N LYS A 45 6.218 7.592 -3.481 1.00 0.00 N ATOM 706 CA LYS A 45 6.758 8.472 -4.516 1.00 0.00 C ATOM 707 C LYS A 45 7.915 7.797 -5.248 1.00 0.00 C ATOM 708 O LYS A 45 7.894 7.647 -6.469 1.00 0.00 O ATOM 709 CB LYS A 45 7.254 9.780 -3.900 1.00 0.00 C ATOM 710 CG LYS A 45 6.056 10.660 -3.536 1.00 0.00 C ATOM 711 CD LYS A 45 6.415 11.547 -2.342 1.00 0.00 C ATOM 712 CE LYS A 45 6.886 12.914 -2.842 1.00 0.00 C ATOM 713 NZ LYS A 45 7.781 13.533 -1.824 1.00 0.00 N ATOM 0 H LYS A 45 6.254 7.974 -2.536 1.00 0.00 H new ATOM 0 HA LYS A 45 5.957 8.684 -5.225 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.850 9.573 -3.011 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.902 10.303 -4.603 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.773 11.277 -4.389 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.195 10.037 -3.294 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.549 11.665 -1.691 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.198 11.076 -1.748 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.415 12.805 -3.789 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.028 13.560 -3.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.750 14.568 -1.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.463 13.262 -0.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 8.756 13.201 -1.971 1.00 0.00 H new ATOM 727 N ARG A 46 8.928 7.397 -4.485 1.00 0.00 N ATOM 728 CA ARG A 46 10.097 6.745 -5.069 1.00 0.00 C ATOM 729 C ARG A 46 10.448 5.439 -4.343 1.00 0.00 C ATOM 730 O ARG A 46 11.422 4.774 -4.694 1.00 0.00 O ATOM 731 CB ARG A 46 11.302 7.676 -4.986 1.00 0.00 C ATOM 732 CG ARG A 46 12.320 7.293 -6.061 1.00 0.00 C ATOM 733 CD ARG A 46 13.658 7.971 -5.764 1.00 0.00 C ATOM 734 NE ARG A 46 13.507 9.428 -5.752 1.00 0.00 N ATOM 735 CZ ARG A 46 14.428 10.236 -5.205 1.00 0.00 C ATOM 736 NH1 ARG A 46 15.514 9.753 -4.652 1.00 0.00 N ATOM 737 NH2 ARG A 46 14.239 11.527 -5.225 1.00 0.00 N ATOM 0 H ARG A 46 8.964 7.511 -3.472 1.00 0.00 H new ATOM 0 HA ARG A 46 9.853 6.515 -6.106 1.00 0.00 H new ATOM 0 HB2 ARG A 46 10.986 8.710 -5.122 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.758 7.610 -3.998 1.00 0.00 H new ATOM 0 HG2 ARG A 46 12.447 6.211 -6.087 1.00 0.00 H new ATOM 0 HG3 ARG A 46 11.958 7.595 -7.044 1.00 0.00 H new ATOM 0 HD2 ARG A 46 14.038 7.632 -4.800 1.00 0.00 H new ATOM 0 HD3 ARG A 46 14.393 7.682 -6.516 1.00 0.00 H new ATOM 0 HE ARG A 46 12.675 9.842 -6.173 1.00 0.00 H new ATOM 0 HH11 ARG A 46 15.671 8.745 -4.632 1.00 0.00 H new ATOM 0 HH12 ARG A 46 16.202 10.385 -4.242 1.00 0.00 H new ATOM 0 HH21 ARG A 46 13.398 11.913 -5.654 1.00 0.00 H new ATOM 0 HH22 ARG A 46 14.933 12.150 -4.812 1.00 0.00 H new ATOM 751 N GLY A 47 9.664 5.077 -3.327 1.00 0.00 N ATOM 752 CA GLY A 47 9.935 3.857 -2.578 1.00 0.00 C ATOM 753 C GLY A 47 9.456 2.625 -3.335 1.00 0.00 C ATOM 754 O GLY A 47 10.011 2.258 -4.371 1.00 0.00 O ATOM 0 H GLY A 47 8.850 5.603 -3.010 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.005 3.776 -2.386 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.440 3.906 -1.608 1.00 0.00 H new ATOM 758 N ARG A 48 8.424 1.982 -2.795 1.00 0.00 N ATOM 759 CA ARG A 48 7.880 0.777 -3.421 1.00 0.00 C ATOM 760 C ARG A 48 6.403 0.603 -3.073 1.00 0.00 C ATOM 761 O ARG A 48 5.785 1.473 -2.458 1.00 0.00 O ATOM 762 CB ARG A 48 8.663 -0.457 -2.950 1.00 0.00 C ATOM 763 CG ARG A 48 9.695 -0.851 -4.010 1.00 0.00 C ATOM 764 CD ARG A 48 10.659 -1.884 -3.425 1.00 0.00 C ATOM 765 NE ARG A 48 11.588 -1.250 -2.485 1.00 0.00 N ATOM 766 CZ ARG A 48 12.520 -1.949 -1.822 1.00 0.00 C ATOM 767 NH1 ARG A 48 12.644 -3.244 -1.987 1.00 0.00 N ATOM 768 NH2 ARG A 48 13.319 -1.329 -0.997 1.00 0.00 N ATOM 0 H ARG A 48 7.952 2.269 -1.937 1.00 0.00 H new ATOM 0 HA ARG A 48 7.976 0.882 -4.502 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.162 -0.244 -2.005 1.00 0.00 H new ATOM 0 HB3 ARG A 48 7.979 -1.286 -2.769 1.00 0.00 H new ATOM 0 HG2 ARG A 48 9.193 -1.262 -4.886 1.00 0.00 H new ATOM 0 HG3 ARG A 48 10.246 0.029 -4.341 1.00 0.00 H new ATOM 0 HD2 ARG A 48 10.096 -2.667 -2.916 1.00 0.00 H new ATOM 0 HD3 ARG A 48 11.218 -2.364 -4.229 1.00 0.00 H new ATOM 0 HE ARG A 48 11.523 -0.244 -2.330 1.00 0.00 H new ATOM 0 HH11 ARG A 48 12.025 -3.738 -2.630 1.00 0.00 H new ATOM 0 HH12 ARG A 48 13.360 -3.757 -1.473 1.00 0.00 H new ATOM 0 HH21 ARG A 48 13.231 -0.322 -0.862 1.00 0.00 H new ATOM 0 HH22 ARG A 48 14.032 -1.852 -0.488 1.00 0.00 H new ATOM 782 N GLN A 49 5.850 -0.545 -3.465 1.00 0.00 N ATOM 783 CA GLN A 49 4.449 -0.848 -3.184 1.00 0.00 C ATOM 784 C GLN A 49 4.302 -1.349 -1.749 1.00 0.00 C ATOM 785 O GLN A 49 5.257 -1.847 -1.154 1.00 0.00 O ATOM 786 CB GLN A 49 3.936 -1.924 -4.144 1.00 0.00 C ATOM 787 CG GLN A 49 3.372 -1.261 -5.401 1.00 0.00 C ATOM 788 CD GLN A 49 4.517 -0.900 -6.342 1.00 0.00 C ATOM 789 OE1 GLN A 49 5.395 -0.113 -5.988 1.00 0.00 O ATOM 790 NE2 GLN A 49 4.560 -1.432 -7.533 1.00 0.00 N ATOM 0 H GLN A 49 6.348 -1.275 -3.975 1.00 0.00 H new ATOM 0 HA GLN A 49 3.865 0.063 -3.317 1.00 0.00 H new ATOM 0 HB2 GLN A 49 4.745 -2.604 -4.411 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.165 -2.522 -3.658 1.00 0.00 H new ATOM 0 HG2 GLN A 49 2.676 -1.935 -5.900 1.00 0.00 H new ATOM 0 HG3 GLN A 49 2.811 -0.366 -5.133 1.00 0.00 H new ATOM 0 HE21 GLN A 49 3.833 -2.084 -7.827 1.00 0.00 H new ATOM 0 HE22 GLN A 49 5.321 -1.196 -8.170 1.00 0.00 H new ATOM 799 N VAL A 50 3.099 -1.208 -1.195 1.00 0.00 N ATOM 800 CA VAL A 50 2.855 -1.648 0.178 1.00 0.00 C ATOM 801 C VAL A 50 1.405 -2.095 0.364 1.00 0.00 C ATOM 802 O VAL A 50 0.477 -1.291 0.281 1.00 0.00 O ATOM 803 CB VAL A 50 3.157 -0.507 1.160 1.00 0.00 C ATOM 804 CG1 VAL A 50 2.932 -0.974 2.605 1.00 0.00 C ATOM 805 CG2 VAL A 50 4.612 -0.068 0.993 1.00 0.00 C ATOM 0 H VAL A 50 2.291 -0.800 -1.665 1.00 0.00 H new ATOM 0 HA VAL A 50 3.513 -2.494 0.378 1.00 0.00 H new ATOM 0 HB VAL A 50 2.489 0.328 0.949 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.150 -0.155 3.290 1.00 0.00 H new ATOM 0 HG12 VAL A 50 1.895 -1.285 2.730 1.00 0.00 H new ATOM 0 HG13 VAL A 50 3.591 -1.814 2.823 1.00 0.00 H new ATOM 0 HG21 VAL A 50 4.830 0.742 1.689 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.272 -0.911 1.199 1.00 0.00 H new ATOM 0 HG23 VAL A 50 4.773 0.278 -0.028 1.00 0.00 H new ATOM 815 N CYS A 51 1.228 -3.382 0.655 1.00 0.00 N ATOM 816 CA CYS A 51 -0.108 -3.921 0.894 1.00 0.00 C ATOM 817 C CYS A 51 -0.611 -3.411 2.238 1.00 0.00 C ATOM 818 O CYS A 51 0.087 -3.514 3.247 1.00 0.00 O ATOM 819 CB CYS A 51 -0.073 -5.451 0.926 1.00 0.00 C ATOM 820 SG CYS A 51 -0.086 -6.102 -0.765 1.00 0.00 S ATOM 0 H CYS A 51 1.983 -4.064 0.730 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.769 -3.599 0.089 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.820 -5.792 1.450 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.932 -5.832 1.479 1.00 0.00 H new ATOM 825 N ALA A 52 -1.816 -2.845 2.253 1.00 0.00 N ATOM 826 CA ALA A 52 -2.358 -2.314 3.502 1.00 0.00 C ATOM 827 C ALA A 52 -3.876 -2.423 3.549 1.00 0.00 C ATOM 828 O ALA A 52 -4.573 -2.061 2.600 1.00 0.00 O ATOM 829 CB ALA A 52 -1.972 -0.846 3.661 1.00 0.00 C ATOM 0 H ALA A 52 -2.422 -2.743 1.439 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.937 -2.908 4.313 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.381 -0.461 4.595 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.886 -0.755 3.676 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.373 -0.272 2.826 1.00 0.00 H new ATOM 835 N ASP A 53 -4.381 -2.904 4.683 1.00 0.00 N ATOM 836 CA ASP A 53 -5.823 -3.032 4.870 1.00 0.00 C ATOM 837 C ASP A 53 -6.414 -1.664 5.199 1.00 0.00 C ATOM 838 O ASP A 53 -6.007 -1.017 6.163 1.00 0.00 O ATOM 839 CB ASP A 53 -6.140 -4.005 6.015 1.00 0.00 C ATOM 840 CG ASP A 53 -6.522 -5.369 5.448 1.00 0.00 C ATOM 841 OD1 ASP A 53 -7.140 -5.404 4.396 1.00 0.00 O ATOM 842 OD2 ASP A 53 -6.196 -6.361 6.079 1.00 0.00 O ATOM 0 H ASP A 53 -3.819 -3.208 5.478 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.259 -3.419 3.949 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.274 -4.103 6.670 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.956 -3.612 6.622 1.00 0.00 H new ATOM 847 N LYS A 54 -7.375 -1.228 4.389 1.00 0.00 N ATOM 848 CA LYS A 54 -8.011 0.071 4.607 1.00 0.00 C ATOM 849 C LYS A 54 -8.611 0.157 6.011 1.00 0.00 C ATOM 850 O LYS A 54 -8.717 1.239 6.589 1.00 0.00 O ATOM 851 CB LYS A 54 -9.119 0.306 3.576 1.00 0.00 C ATOM 852 CG LYS A 54 -10.110 -0.859 3.619 1.00 0.00 C ATOM 853 CD LYS A 54 -11.343 -0.511 2.782 1.00 0.00 C ATOM 854 CE LYS A 54 -12.385 0.173 3.668 1.00 0.00 C ATOM 855 NZ LYS A 54 -12.211 1.651 3.589 1.00 0.00 N ATOM 0 H LYS A 54 -7.728 -1.747 3.585 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.243 0.837 4.499 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -9.634 1.243 3.787 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -8.689 0.395 2.578 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -9.640 -1.764 3.235 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.402 -1.064 4.649 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.063 0.146 1.958 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -11.763 -1.415 2.340 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -13.389 -0.103 3.346 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -12.277 -0.162 4.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -13.136 2.102 3.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.794 1.999 4.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -11.581 1.884 2.795 1.00 0.00 H new ATOM 869 N SER A 55 -8.994 -0.997 6.555 1.00 0.00 N ATOM 870 CA SER A 55 -9.574 -1.043 7.895 1.00 0.00 C ATOM 871 C SER A 55 -8.597 -0.481 8.931 1.00 0.00 C ATOM 872 O SER A 55 -9.002 -0.030 10.002 1.00 0.00 O ATOM 873 CB SER A 55 -9.933 -2.481 8.269 1.00 0.00 C ATOM 874 OG SER A 55 -11.308 -2.709 7.988 1.00 0.00 O ATOM 0 H SER A 55 -8.914 -1.903 6.094 1.00 0.00 H new ATOM 0 HA SER A 55 -10.476 -0.432 7.890 1.00 0.00 H new ATOM 0 HB2 SER A 55 -9.314 -3.181 7.707 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.732 -2.655 9.326 1.00 0.00 H new ATOM 0 HG SER A 55 -11.542 -3.631 8.225 1.00 0.00 H new ATOM 880 N LYS A 56 -7.302 -0.512 8.602 1.00 0.00 N ATOM 881 CA LYS A 56 -6.277 -0.001 9.514 1.00 0.00 C ATOM 882 C LYS A 56 -6.546 1.461 9.863 1.00 0.00 C ATOM 883 O LYS A 56 -7.575 2.023 9.489 1.00 0.00 O ATOM 884 CB LYS A 56 -4.891 -0.116 8.876 1.00 0.00 C ATOM 885 CG LYS A 56 -4.618 -1.576 8.503 1.00 0.00 C ATOM 886 CD LYS A 56 -3.856 -2.261 9.638 1.00 0.00 C ATOM 887 CE LYS A 56 -3.466 -3.676 9.211 1.00 0.00 C ATOM 888 NZ LYS A 56 -4.621 -4.595 9.422 1.00 0.00 N ATOM 0 H LYS A 56 -6.943 -0.881 7.722 1.00 0.00 H new ATOM 0 HA LYS A 56 -6.310 -0.599 10.424 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.835 0.514 7.988 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -4.129 0.242 9.569 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -5.558 -2.096 8.316 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -4.038 -1.624 7.581 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.964 -1.687 9.889 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -4.475 -2.298 10.535 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.170 -3.682 8.162 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -2.606 -4.017 9.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -4.356 -5.558 9.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -4.884 -4.597 10.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -5.430 -4.272 8.854 1.00 0.00 H new ATOM 902 N ASP A 57 -5.613 2.068 10.592 1.00 0.00 N ATOM 903 CA ASP A 57 -5.767 3.464 10.993 1.00 0.00 C ATOM 904 C ASP A 57 -4.911 4.378 10.122 1.00 0.00 C ATOM 905 O ASP A 57 -5.425 5.274 9.450 1.00 0.00 O ATOM 906 CB ASP A 57 -5.360 3.648 12.456 1.00 0.00 C ATOM 907 CG ASP A 57 -6.528 3.271 13.360 1.00 0.00 C ATOM 908 OD1 ASP A 57 -7.557 3.918 13.267 1.00 0.00 O ATOM 909 OD2 ASP A 57 -6.375 2.339 14.134 1.00 0.00 O ATOM 0 H ASP A 57 -4.753 1.623 10.914 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.817 3.730 10.868 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.494 3.027 12.685 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.066 4.682 12.636 1.00 0.00 H new ATOM 914 N TRP A 58 -3.600 4.154 10.146 1.00 0.00 N ATOM 915 CA TRP A 58 -2.690 4.980 9.357 1.00 0.00 C ATOM 916 C TRP A 58 -2.991 4.845 7.868 1.00 0.00 C ATOM 917 O TRP A 58 -2.805 5.787 7.098 1.00 0.00 O ATOM 918 CB TRP A 58 -1.228 4.606 9.622 1.00 0.00 C ATOM 919 CG TRP A 58 -0.982 3.160 9.317 1.00 0.00 C ATOM 920 CD1 TRP A 58 -1.179 2.137 10.180 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.470 2.564 8.088 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.818 0.953 9.561 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.377 1.163 8.268 1.00 0.00 C ATOM 924 CE3 TRP A 58 -0.081 3.099 6.849 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.089 0.324 7.251 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.386 2.259 5.825 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.471 0.876 6.027 1.00 0.00 C ATOM 0 H TRP A 58 -3.149 3.421 10.693 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.844 6.016 9.660 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.573 5.227 9.011 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -0.980 4.809 10.664 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.556 2.229 11.188 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.871 0.036 10.005 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.141 4.164 6.683 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.153 -0.742 7.411 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.681 2.682 4.876 1.00 0.00 H new ATOM 0 HH2 TRP A 58 0.832 0.236 5.236 1.00 0.00 H new ATOM 938 N VAL A 59 -3.469 3.671 7.471 1.00 0.00 N ATOM 939 CA VAL A 59 -3.804 3.440 6.070 1.00 0.00 C ATOM 940 C VAL A 59 -5.033 4.259 5.689 1.00 0.00 C ATOM 941 O VAL A 59 -5.161 4.724 4.557 1.00 0.00 O ATOM 942 CB VAL A 59 -4.081 1.956 5.822 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.290 1.709 4.324 1.00 0.00 C ATOM 944 CG2 VAL A 59 -2.882 1.139 6.304 1.00 0.00 C ATOM 0 H VAL A 59 -3.632 2.875 8.088 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.957 3.747 5.457 1.00 0.00 H new ATOM 0 HB VAL A 59 -4.979 1.659 6.364 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.487 0.651 4.154 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.138 2.297 3.973 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.394 2.004 3.778 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.071 0.079 6.131 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.990 1.443 5.756 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.729 1.311 7.369 1.00 0.00 H new ATOM 954 N LYS A 60 -5.931 4.438 6.653 1.00 0.00 N ATOM 955 CA LYS A 60 -7.145 5.211 6.415 1.00 0.00 C ATOM 956 C LYS A 60 -6.797 6.678 6.186 1.00 0.00 C ATOM 957 O LYS A 60 -7.357 7.335 5.309 1.00 0.00 O ATOM 958 CB LYS A 60 -8.091 5.103 7.613 1.00 0.00 C ATOM 959 CG LYS A 60 -9.510 5.475 7.179 1.00 0.00 C ATOM 960 CD LYS A 60 -10.496 5.111 8.291 1.00 0.00 C ATOM 961 CE LYS A 60 -11.791 5.904 8.105 1.00 0.00 C ATOM 962 NZ LYS A 60 -12.752 5.102 7.297 1.00 0.00 N ATOM 0 H LYS A 60 -5.843 4.062 7.597 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.637 4.809 5.529 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.076 4.089 8.012 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.759 5.765 8.413 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.567 6.542 6.962 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.771 4.949 6.261 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.706 4.042 8.270 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.059 5.331 9.265 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.226 6.143 9.075 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.582 6.851 7.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.633 5.640 7.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.335 4.895 6.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -12.960 4.210 7.789 1.00 0.00 H new ATOM 976 N LYS A 61 -5.860 7.182 6.986 1.00 0.00 N ATOM 977 CA LYS A 61 -5.437 8.575 6.864 1.00 0.00 C ATOM 978 C LYS A 61 -4.822 8.825 5.492 1.00 0.00 C ATOM 979 O LYS A 61 -5.104 9.833 4.845 1.00 0.00 O ATOM 980 CB LYS A 61 -4.411 8.922 7.944 1.00 0.00 C ATOM 981 CG LYS A 61 -4.503 10.413 8.277 1.00 0.00 C ATOM 982 CD LYS A 61 -3.230 10.854 9.002 1.00 0.00 C ATOM 983 CE LYS A 61 -3.425 10.704 10.511 1.00 0.00 C ATOM 984 NZ LYS A 61 -2.949 9.358 10.943 1.00 0.00 N ATOM 0 H LYS A 61 -5.384 6.654 7.717 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.317 9.206 6.988 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -4.594 8.327 8.839 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -3.407 8.677 7.598 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -4.633 10.993 7.363 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.375 10.604 8.903 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -2.384 10.252 8.672 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -2.999 11.890 8.756 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -2.874 11.483 11.039 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -4.477 10.829 10.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -2.554 9.421 11.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -3.746 8.690 10.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -2.214 9.023 10.288 1.00 0.00 H new ATOM 998 N LEU A 62 -3.983 7.890 5.050 1.00 0.00 N ATOM 999 CA LEU A 62 -3.340 8.017 3.743 1.00 0.00 C ATOM 1000 C LEU A 62 -4.392 8.059 2.647 1.00 0.00 C ATOM 1001 O LEU A 62 -4.338 8.886 1.738 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.414 6.834 3.478 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.277 6.654 4.481 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.732 5.231 4.369 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.161 7.654 4.173 1.00 0.00 C ATOM 0 H LEU A 62 -3.735 7.048 5.569 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.760 8.940 3.744 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.012 5.923 3.465 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -1.983 6.947 2.483 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.647 6.827 5.491 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.081 5.095 5.083 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.528 4.518 4.586 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.359 5.063 3.359 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.651 7.525 4.889 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.214 7.481 3.164 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.552 8.669 4.246 1.00 0.00 H new ATOM 1017 N MET A 63 -5.356 7.148 2.750 1.00 0.00 N ATOM 1018 CA MET A 63 -6.444 7.064 1.771 1.00 0.00 C ATOM 1019 C MET A 63 -7.097 8.431 1.563 1.00 0.00 C ATOM 1020 O MET A 63 -7.494 8.785 0.453 1.00 0.00 O ATOM 1021 CB MET A 63 -7.511 6.077 2.245 1.00 0.00 C ATOM 1022 CG MET A 63 -7.038 4.645 1.984 1.00 0.00 C ATOM 1023 SD MET A 63 -8.456 3.597 1.571 1.00 0.00 S ATOM 1024 CE MET A 63 -7.852 3.021 -0.034 1.00 0.00 C ATOM 0 H MET A 63 -5.409 6.457 3.499 1.00 0.00 H new ATOM 0 HA MET A 63 -6.016 6.722 0.829 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.705 6.219 3.308 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.450 6.262 1.722 1.00 0.00 H new ATOM 0 HG2 MET A 63 -6.316 4.634 1.168 1.00 0.00 H new ATOM 0 HG3 MET A 63 -6.529 4.254 2.865 1.00 0.00 H new ATOM 0 HE1 MET A 63 -8.692 2.670 -0.634 1.00 0.00 H new ATOM 0 HE2 MET A 63 -7.354 3.841 -0.551 1.00 0.00 H new ATOM 0 HE3 MET A 63 -7.146 2.204 0.115 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.200 9.191 2.648 1.00 0.00 N ATOM 1035 CA GLN A 64 -7.801 10.520 2.581 1.00 0.00 C ATOM 1036 C GLN A 64 -6.755 11.560 2.187 1.00 0.00 C ATOM 1037 O GLN A 64 -7.067 12.558 1.538 1.00 0.00 O ATOM 1038 CB GLN A 64 -8.401 10.904 3.936 1.00 0.00 C ATOM 1039 CG GLN A 64 -9.343 12.097 3.756 1.00 0.00 C ATOM 1040 CD GLN A 64 -9.476 12.843 5.079 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -8.498 13.388 5.594 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -10.640 12.902 5.667 1.00 0.00 N ATOM 0 H GLN A 64 -6.879 8.914 3.576 1.00 0.00 H new ATOM 0 HA GLN A 64 -8.589 10.496 1.828 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -8.944 10.058 4.358 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -7.607 11.156 4.639 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -8.958 12.766 2.986 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -10.321 11.754 3.420 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -11.450 12.451 5.241 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -10.740 13.399 6.552 1.00 0.00 H new ATOM 1051 N GLN A 65 -5.511 11.317 2.591 1.00 0.00 N ATOM 1052 CA GLN A 65 -4.423 12.240 2.279 1.00 0.00 C ATOM 1053 C GLN A 65 -4.072 12.181 0.796 1.00 0.00 C ATOM 1054 O GLN A 65 -3.776 13.201 0.173 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.181 11.891 3.101 1.00 0.00 C ATOM 1056 CG GLN A 65 -3.245 12.601 4.457 1.00 0.00 C ATOM 1057 CD GLN A 65 -2.357 13.841 4.434 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -2.319 14.568 3.441 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -1.631 14.129 5.479 1.00 0.00 N ATOM 0 H GLN A 65 -5.232 10.497 3.130 1.00 0.00 H new ATOM 0 HA GLN A 65 -4.756 13.248 2.527 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.120 10.812 3.247 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -2.281 12.191 2.564 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -4.274 12.883 4.682 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -2.920 11.925 5.248 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -1.661 13.528 6.302 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -1.033 14.955 5.473 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.110 10.976 0.238 1.00 0.00 N ATOM 1069 CA LEU A 66 -3.797 10.790 -1.175 1.00 0.00 C ATOM 1070 C LEU A 66 -5.086 10.585 -1.971 1.00 0.00 C ATOM 1071 O LEU A 66 -6.068 10.068 -1.437 1.00 0.00 O ATOM 1072 CB LEU A 66 -2.887 9.575 -1.369 1.00 0.00 C ATOM 1073 CG LEU A 66 -1.819 9.378 -0.288 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -0.900 8.215 -0.678 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -0.991 10.659 -0.149 1.00 0.00 C ATOM 0 H LEU A 66 -4.352 10.120 0.737 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.281 11.681 -1.532 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.508 8.680 -1.411 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.390 9.664 -2.335 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.303 9.153 0.662 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.141 8.077 0.092 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.489 7.303 -0.775 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -0.416 8.437 -1.629 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.231 10.519 0.620 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.508 10.885 -1.100 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.644 11.485 0.132 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.111 10.978 -3.252 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.313 10.809 -4.082 1.00 0.00 C ATOM 1089 C PRO A 67 -6.487 9.364 -4.551 1.00 0.00 C ATOM 1090 O PRO A 67 -7.283 8.617 -3.988 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.051 11.765 -5.244 1.00 0.00 C ATOM 1092 CG PRO A 67 -4.543 11.967 -5.324 1.00 0.00 C ATOM 1093 CD PRO A 67 -3.961 11.598 -3.955 1.00 0.00 C ATOM 0 HA PRO A 67 -7.239 11.025 -3.550 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -6.435 11.352 -6.177 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.559 12.716 -5.083 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.112 11.342 -6.106 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -4.306 13.001 -5.576 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.125 10.905 -4.047 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.591 12.476 -3.425 1.00 0.00 H new ATOM 1101 N VAL A 68 -5.719 8.975 -5.573 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.776 7.612 -6.106 1.00 0.00 C ATOM 1103 C VAL A 68 -4.860 7.522 -7.335 1.00 0.00 C ATOM 1104 O VAL A 68 -4.746 8.466 -8.115 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.252 7.208 -6.439 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.379 6.447 -7.774 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.798 6.310 -5.316 1.00 0.00 C ATOM 0 H VAL A 68 -5.052 9.584 -6.047 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.422 6.904 -5.357 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.822 8.133 -6.526 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.424 6.194 -7.950 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.016 7.075 -8.587 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.787 5.533 -7.730 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.825 6.026 -5.544 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -7.183 5.413 -5.236 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.773 6.853 -4.371 1.00 0.00 H new ATOM 1117 N THR A 69 -4.216 6.370 -7.485 1.00 0.00 N ATOM 1118 CA THR A 69 -3.311 6.146 -8.610 1.00 0.00 C ATOM 1119 C THR A 69 -4.067 6.268 -9.933 1.00 0.00 C ATOM 1120 O THR A 69 -5.287 6.110 -9.984 1.00 0.00 O ATOM 1121 CB THR A 69 -2.672 4.748 -8.513 1.00 0.00 C ATOM 1122 OG1 THR A 69 -2.987 4.164 -7.256 1.00 0.00 O ATOM 1123 CG2 THR A 69 -1.154 4.861 -8.643 1.00 0.00 C ATOM 0 H THR A 69 -4.302 5.579 -6.846 1.00 0.00 H new ATOM 0 HA THR A 69 -2.527 6.902 -8.574 1.00 0.00 H new ATOM 0 HB THR A 69 -3.062 4.124 -9.317 1.00 0.00 H new ATOM 0 HG1 THR A 69 -2.159 3.916 -6.794 1.00 0.00 H new ATOM 0 HG21 THR A 69 -0.708 3.869 -8.574 1.00 0.00 H new ATOM 0 HG22 THR A 69 -0.903 5.305 -9.606 1.00 0.00 H new ATOM 0 HG23 THR A 69 -0.766 5.490 -7.842 1.00 0.00 H new