USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=14 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 Set 1.1: A 22 GLN : amide:sc= -2.2 X(o=-2.2,f=-2) USER MOD Set 1.2: A 65 GLN : amide:sc= 0 X(o=-2.2,f=-2) USER MOD Set 2.1: A 31 THR OG1 : rot -126:sc= -0.277 USER MOD Set 2.2: A 32 SER OG : rot 66:sc= 1.21 USER MOD Set 3.1: A 26 SER OG : rot -95:sc= 0.514 USER MOD Set 3.2: A 27 SER OG : rot -118:sc= -1.1 USER MOD Single : A 15 TYR OH : rot -69:sc= -1.16 USER MOD Single : A 16 GLN :FLIP amide:sc= -2.11! C(o=-4.5!,f=-2.1!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : 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+ -151:sc= -1 (180deg=-2.4!) USER MOD Single : A 44 THR OG1 : rot -39:sc= -3.36 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.138 X(o=-0.14,f=-0.54) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ -143:sc= 0.258 (180deg=-0.182) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl -156:sc= -5.63! (180deg=-7.66!) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -2.467 -9.442 -6.018 1.00 0.00 N ATOM 164 CA CYS A 11 -2.981 -9.302 -4.658 1.00 0.00 C ATOM 165 C CYS A 11 -1.850 -9.440 -3.643 1.00 0.00 C ATOM 166 O CYS A 11 -0.679 -9.544 -4.008 1.00 0.00 O ATOM 167 CB CYS A 11 -4.039 -10.368 -4.372 1.00 0.00 C ATOM 168 SG CYS A 11 -5.355 -10.261 -5.611 1.00 0.00 S ATOM 0 HA CYS A 11 -3.430 -8.313 -4.570 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.586 -11.359 -4.392 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.453 -10.226 -3.374 1.00 0.00 H new ATOM 173 N CYS A 12 -2.215 -9.440 -2.364 1.00 0.00 N ATOM 174 CA CYS A 12 -1.222 -9.565 -1.300 1.00 0.00 C ATOM 175 C CYS A 12 -1.588 -10.708 -0.359 1.00 0.00 C ATOM 176 O CYS A 12 -2.763 -10.978 -0.113 1.00 0.00 O ATOM 177 CB CYS A 12 -1.139 -8.272 -0.483 1.00 0.00 C ATOM 178 SG CYS A 12 -0.821 -6.869 -1.581 1.00 0.00 S ATOM 0 H CYS A 12 -3.179 -9.356 -2.041 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.259 -9.766 -1.770 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.070 -8.115 0.061 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.345 -8.351 0.260 1.00 0.00 H new ATOM 183 N LEU A 13 -0.564 -11.364 0.178 1.00 0.00 N ATOM 184 CA LEU A 13 -0.783 -12.467 1.114 1.00 0.00 C ATOM 185 C LEU A 13 -0.686 -11.975 2.563 1.00 0.00 C ATOM 186 O LEU A 13 -0.486 -12.763 3.487 1.00 0.00 O ATOM 187 CB LEU A 13 0.261 -13.558 0.896 1.00 0.00 C ATOM 188 CG LEU A 13 -0.073 -14.568 -0.204 1.00 0.00 C ATOM 189 CD1 LEU A 13 1.203 -15.296 -0.634 1.00 0.00 C ATOM 190 CD2 LEU A 13 -1.084 -15.585 0.330 1.00 0.00 C ATOM 0 H LEU A 13 0.416 -11.156 -0.014 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.781 -12.867 0.933 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.213 -13.085 0.656 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.400 -14.098 1.833 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.499 -14.045 -1.061 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.965 -16.015 -1.418 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.925 -14.572 -1.013 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.629 -15.819 0.222 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.323 -16.305 -0.452 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.657 -16.107 1.186 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.993 -15.068 0.637 1.00 0.00 H new ATOM 202 N GLY A 14 -0.828 -10.664 2.747 1.00 0.00 N ATOM 203 CA GLY A 14 -0.754 -10.064 4.074 1.00 0.00 C ATOM 204 C GLY A 14 -0.832 -8.547 3.960 1.00 0.00 C ATOM 205 O GLY A 14 -1.383 -8.016 2.996 1.00 0.00 O ATOM 0 H GLY A 14 -0.995 -9.998 1.993 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.569 -10.433 4.696 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.176 -10.354 4.563 1.00 0.00 H new ATOM 209 N TYR A 15 -0.275 -7.852 4.945 1.00 0.00 N ATOM 210 CA TYR A 15 -0.291 -6.393 4.927 1.00 0.00 C ATOM 211 C TYR A 15 0.863 -5.832 5.749 1.00 0.00 C ATOM 212 O TYR A 15 1.531 -6.555 6.488 1.00 0.00 O ATOM 213 CB TYR A 15 -1.606 -5.859 5.496 1.00 0.00 C ATOM 214 CG TYR A 15 -2.741 -6.240 4.576 1.00 0.00 C ATOM 215 CD1 TYR A 15 -3.016 -5.457 3.449 1.00 0.00 C ATOM 216 CD2 TYR A 15 -3.518 -7.372 4.848 1.00 0.00 C ATOM 217 CE1 TYR A 15 -4.066 -5.805 2.594 1.00 0.00 C ATOM 218 CE2 TYR A 15 -4.570 -7.720 3.992 1.00 0.00 C ATOM 219 CZ TYR A 15 -4.844 -6.937 2.864 1.00 0.00 C ATOM 220 OH TYR A 15 -5.880 -7.281 2.021 1.00 0.00 O ATOM 0 H TYR A 15 0.187 -8.266 5.755 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.188 -6.076 3.889 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -1.777 -6.268 6.492 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.556 -4.775 5.601 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.417 -4.583 3.240 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -3.306 -7.977 5.717 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.277 -5.200 1.725 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -5.170 -8.593 4.202 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.598 -6.618 2.097 1.00 0.00 H new ATOM 230 N GLN A 16 1.084 -4.529 5.610 1.00 0.00 N ATOM 231 CA GLN A 16 2.160 -3.868 6.345 1.00 0.00 C ATOM 232 C GLN A 16 1.803 -3.756 7.820 1.00 0.00 C ATOM 233 O GLN A 16 0.840 -3.086 8.191 1.00 0.00 O ATOM 234 CB GLN A 16 2.413 -2.457 5.795 1.00 0.00 C ATOM 235 CG GLN A 16 3.864 -2.025 6.063 1.00 0.00 C ATOM 236 CD GLN A 16 4.859 -3.000 5.422 1.00 0.00 C ATOM 237 OE1 GLN A 16 4.532 -3.656 4.339 1.00 0.00 O flip ATOM 238 NE2 GLN A 16 5.970 -3.170 5.924 1.00 0.00 N flip ATOM 0 H GLN A 16 0.541 -3.915 5.003 1.00 0.00 H new ATOM 0 HA GLN A 16 3.060 -4.471 6.224 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.214 -2.437 4.724 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.726 -1.751 6.260 1.00 0.00 H new ATOM 0 HG2 GLN A 16 4.027 -1.022 5.668 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.039 -1.976 7.138 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.231 -2.661 6.769 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.629 -3.819 5.495 1.00 0.00 H new ATOM 247 N LYS A 17 2.594 -4.411 8.659 1.00 0.00 N ATOM 248 CA LYS A 17 2.356 -4.365 10.096 1.00 0.00 C ATOM 249 C LYS A 17 2.856 -3.045 10.694 1.00 0.00 C ATOM 250 O LYS A 17 2.548 -2.719 11.840 1.00 0.00 O ATOM 251 CB LYS A 17 3.061 -5.529 10.795 1.00 0.00 C ATOM 252 CG LYS A 17 4.548 -5.512 10.440 1.00 0.00 C ATOM 253 CD LYS A 17 5.326 -6.352 11.456 1.00 0.00 C ATOM 254 CE LYS A 17 5.287 -7.823 11.039 1.00 0.00 C ATOM 255 NZ LYS A 17 6.264 -8.597 11.856 1.00 0.00 N ATOM 0 H LYS A 17 3.396 -4.974 8.375 1.00 0.00 H new ATOM 0 HA LYS A 17 1.280 -4.443 10.253 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.933 -5.450 11.875 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.614 -6.475 10.489 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.697 -5.907 9.435 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.920 -4.488 10.438 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.358 -6.007 11.515 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.893 -6.233 12.449 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.283 -8.225 11.176 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.526 -7.918 9.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.238 -9.597 11.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.221 -8.219 11.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.016 -8.516 12.863 1.00 0.00 H new ATOM 269 N ARG A 18 3.629 -2.283 9.913 1.00 0.00 N ATOM 270 CA ARG A 18 4.151 -1.008 10.393 1.00 0.00 C ATOM 271 C ARG A 18 3.548 0.147 9.585 1.00 0.00 C ATOM 272 O ARG A 18 3.278 -0.005 8.394 1.00 0.00 O ATOM 273 CB ARG A 18 5.675 -0.967 10.261 1.00 0.00 C ATOM 274 CG ARG A 18 6.314 -1.537 11.529 1.00 0.00 C ATOM 275 CD ARG A 18 7.649 -0.839 11.786 1.00 0.00 C ATOM 276 NE ARG A 18 8.683 -1.353 10.884 1.00 0.00 N ATOM 277 CZ ARG A 18 9.974 -1.010 11.009 1.00 0.00 C ATOM 278 NH1 ARG A 18 10.371 -0.190 11.952 1.00 0.00 N ATOM 279 NH2 ARG A 18 10.850 -1.501 10.176 1.00 0.00 N ATOM 0 H ARG A 18 3.902 -2.525 8.960 1.00 0.00 H new ATOM 0 HA ARG A 18 3.878 -0.904 11.443 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.991 -1.544 9.391 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.009 0.058 10.102 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.648 -1.395 12.380 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.468 -2.611 11.420 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.537 0.236 11.644 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.953 -0.994 12.821 1.00 0.00 H new ATOM 0 HE ARG A 18 8.412 -1.992 10.137 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.694 0.200 12.608 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.357 0.058 12.030 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.551 -2.139 9.439 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.834 -1.247 10.262 1.00 0.00 H new ATOM 293 N PRO A 19 3.324 1.315 10.213 1.00 0.00 N ATOM 294 CA PRO A 19 2.743 2.472 9.509 1.00 0.00 C ATOM 295 C PRO A 19 3.781 3.279 8.732 1.00 0.00 C ATOM 296 O PRO A 19 4.875 3.554 9.225 1.00 0.00 O ATOM 297 CB PRO A 19 2.166 3.292 10.657 1.00 0.00 C ATOM 298 CG PRO A 19 2.928 2.899 11.918 1.00 0.00 C ATOM 299 CD PRO A 19 3.624 1.562 11.641 1.00 0.00 C ATOM 0 HA PRO A 19 2.015 2.178 8.753 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.272 4.359 10.460 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.100 3.094 10.774 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.659 3.665 12.178 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.247 2.808 12.764 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.697 1.621 11.823 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.236 0.767 12.277 1.00 0.00 H new ATOM 307 N LEU A 20 3.419 3.655 7.508 1.00 0.00 N ATOM 308 CA LEU A 20 4.320 4.433 6.660 1.00 0.00 C ATOM 309 C LEU A 20 3.891 5.906 6.642 1.00 0.00 C ATOM 310 O LEU A 20 2.696 6.203 6.679 1.00 0.00 O ATOM 311 CB LEU A 20 4.313 3.900 5.222 1.00 0.00 C ATOM 312 CG LEU A 20 4.083 2.392 5.077 1.00 0.00 C ATOM 313 CD1 LEU A 20 4.236 1.993 3.609 1.00 0.00 C ATOM 314 CD2 LEU A 20 5.110 1.636 5.921 1.00 0.00 C ATOM 0 H LEU A 20 2.517 3.437 7.084 1.00 0.00 H new ATOM 0 HA LEU A 20 5.325 4.343 7.072 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.537 4.423 4.663 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.266 4.151 4.756 1.00 0.00 H new ATOM 0 HG LEU A 20 3.078 2.143 5.419 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.073 0.920 3.505 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.504 2.532 3.007 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.241 2.242 3.267 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.947 0.563 5.818 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.115 1.884 5.580 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.001 1.921 6.968 1.00 0.00 H new ATOM 326 N PRO A 21 4.847 6.851 6.582 1.00 0.00 N ATOM 327 CA PRO A 21 4.519 8.287 6.559 1.00 0.00 C ATOM 328 C PRO A 21 4.191 8.794 5.156 1.00 0.00 C ATOM 329 O PRO A 21 4.848 8.432 4.182 1.00 0.00 O ATOM 330 CB PRO A 21 5.809 8.923 7.064 1.00 0.00 C ATOM 331 CG PRO A 21 6.937 7.938 6.775 1.00 0.00 C ATOM 332 CD PRO A 21 6.300 6.563 6.538 1.00 0.00 C ATOM 0 HA PRO A 21 3.634 8.521 7.151 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.991 9.874 6.564 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.744 9.131 8.132 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.506 8.253 5.900 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.635 7.898 7.611 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.598 6.141 5.578 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.592 5.846 7.306 1.00 0.00 H new ATOM 340 N GLN A 22 3.177 9.648 5.068 1.00 0.00 N ATOM 341 CA GLN A 22 2.783 10.215 3.780 1.00 0.00 C ATOM 342 C GLN A 22 3.813 11.245 3.292 1.00 0.00 C ATOM 343 O GLN A 22 3.750 11.705 2.153 1.00 0.00 O ATOM 344 CB GLN A 22 1.419 10.899 3.898 1.00 0.00 C ATOM 345 CG GLN A 22 0.824 11.106 2.501 1.00 0.00 C ATOM 346 CD GLN A 22 1.133 12.519 2.017 1.00 0.00 C ATOM 347 OE1 GLN A 22 0.876 13.494 2.723 1.00 0.00 O ATOM 348 NE2 GLN A 22 1.675 12.689 0.843 1.00 0.00 N ATOM 0 H GLN A 22 2.618 9.961 5.862 1.00 0.00 H new ATOM 0 HA GLN A 22 2.728 9.397 3.062 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.747 10.291 4.504 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.525 11.858 4.405 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.237 10.374 1.807 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.254 10.947 2.527 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.888 11.881 0.258 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.886 13.630 0.510 1.00 0.00 H new ATOM 357 N VAL A 23 4.760 11.605 4.166 1.00 0.00 N ATOM 358 CA VAL A 23 5.793 12.582 3.822 1.00 0.00 C ATOM 359 C VAL A 23 6.530 12.196 2.531 1.00 0.00 C ATOM 360 O VAL A 23 7.105 13.052 1.858 1.00 0.00 O ATOM 361 CB VAL A 23 6.797 12.695 4.982 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.491 11.350 5.207 1.00 0.00 C ATOM 363 CG2 VAL A 23 7.847 13.764 4.665 1.00 0.00 C ATOM 0 H VAL A 23 4.830 11.234 5.114 1.00 0.00 H new ATOM 0 HA VAL A 23 5.308 13.544 3.653 1.00 0.00 H new ATOM 0 HB VAL A 23 6.257 12.978 5.886 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.200 11.440 6.030 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.746 10.592 5.451 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.022 11.058 4.301 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.553 13.837 5.492 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.381 13.491 3.755 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.355 14.726 4.522 1.00 0.00 H new ATOM 373 N LEU A 24 6.514 10.907 2.193 1.00 0.00 N ATOM 374 CA LEU A 24 7.198 10.451 0.980 1.00 0.00 C ATOM 375 C LEU A 24 6.291 9.591 0.087 1.00 0.00 C ATOM 376 O LEU A 24 6.713 9.135 -0.974 1.00 0.00 O ATOM 377 CB LEU A 24 8.480 9.672 1.339 1.00 0.00 C ATOM 378 CG LEU A 24 8.321 8.201 1.776 1.00 0.00 C ATOM 379 CD1 LEU A 24 7.113 8.037 2.701 1.00 0.00 C ATOM 380 CD2 LEU A 24 8.142 7.314 0.543 1.00 0.00 C ATOM 0 H LEU A 24 6.047 10.174 2.727 1.00 0.00 H new ATOM 0 HA LEU A 24 7.466 11.343 0.413 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.142 9.696 0.473 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.986 10.209 2.142 1.00 0.00 H new ATOM 0 HG LEU A 24 9.219 7.903 2.318 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.020 6.992 2.997 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.248 8.655 3.589 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.209 8.348 2.177 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.030 6.276 0.855 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.253 7.627 -0.004 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.016 7.407 -0.102 1.00 0.00 H new ATOM 392 N LEU A 25 5.041 9.381 0.508 1.00 0.00 N ATOM 393 CA LEU A 25 4.110 8.585 -0.287 1.00 0.00 C ATOM 394 C LEU A 25 3.501 9.444 -1.395 1.00 0.00 C ATOM 395 O LEU A 25 3.715 10.655 -1.442 1.00 0.00 O ATOM 396 CB LEU A 25 2.990 8.043 0.603 1.00 0.00 C ATOM 397 CG LEU A 25 2.434 6.667 0.219 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.580 5.664 0.066 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.487 6.194 1.321 1.00 0.00 C ATOM 0 H LEU A 25 4.657 9.745 1.380 1.00 0.00 H new ATOM 0 HA LEU A 25 4.655 7.752 -0.731 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.360 7.991 1.627 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.169 8.760 0.597 1.00 0.00 H new ATOM 0 HG LEU A 25 1.900 6.740 -0.728 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.176 4.689 -0.207 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.261 6.006 -0.713 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.120 5.582 1.009 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.084 5.215 1.060 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.031 6.123 2.263 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.669 6.906 1.428 1.00 0.00 H new ATOM 411 N SER A 26 2.741 8.811 -2.286 1.00 0.00 N ATOM 412 CA SER A 26 2.114 9.545 -3.384 1.00 0.00 C ATOM 413 C SER A 26 0.628 9.205 -3.496 1.00 0.00 C ATOM 414 O SER A 26 -0.229 10.086 -3.422 1.00 0.00 O ATOM 415 CB SER A 26 2.810 9.231 -4.712 1.00 0.00 C ATOM 416 OG SER A 26 2.387 7.963 -5.194 1.00 0.00 O ATOM 0 H SER A 26 2.546 7.810 -2.272 1.00 0.00 H new ATOM 0 HA SER A 26 2.216 10.608 -3.168 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.578 10.004 -5.445 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.891 9.235 -4.575 1.00 0.00 H new ATOM 0 HG SER A 26 3.025 7.276 -4.910 1.00 0.00 H new ATOM 422 N SER A 27 0.331 7.923 -3.686 1.00 0.00 N ATOM 423 CA SER A 27 -1.059 7.488 -3.818 1.00 0.00 C ATOM 424 C SER A 27 -1.200 6.000 -3.484 1.00 0.00 C ATOM 425 O SER A 27 -0.284 5.380 -2.944 1.00 0.00 O ATOM 426 CB SER A 27 -1.551 7.731 -5.246 1.00 0.00 C ATOM 427 OG SER A 27 -0.949 6.783 -6.117 1.00 0.00 O ATOM 0 H SER A 27 1.022 7.175 -3.752 1.00 0.00 H new ATOM 0 HA SER A 27 -1.661 8.066 -3.117 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.637 7.644 -5.289 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.300 8.743 -5.562 1.00 0.00 H new ATOM 0 HG SER A 27 -0.402 7.251 -6.782 1.00 0.00 H new ATOM 433 N TRP A 28 -2.364 5.441 -3.812 1.00 0.00 N ATOM 434 CA TRP A 28 -2.637 4.026 -3.546 1.00 0.00 C ATOM 435 C TRP A 28 -3.608 3.473 -4.585 1.00 0.00 C ATOM 436 O TRP A 28 -4.556 4.148 -4.986 1.00 0.00 O ATOM 437 CB TRP A 28 -3.254 3.847 -2.153 1.00 0.00 C ATOM 438 CG TRP A 28 -4.404 4.792 -1.983 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.296 6.072 -1.554 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.823 4.563 -2.232 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.555 6.642 -1.524 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.530 5.753 -1.934 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.561 3.451 -2.684 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.916 5.835 -2.078 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.955 3.533 -2.829 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.630 4.722 -2.528 1.00 0.00 C ATOM 0 H TRP A 28 -3.131 5.942 -4.260 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.691 3.486 -3.597 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.594 2.819 -2.025 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.502 4.032 -1.386 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.376 6.567 -1.280 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.742 7.602 -1.234 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.051 2.529 -2.921 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.433 6.753 -1.843 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.510 2.674 -3.175 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.702 4.779 -2.644 1.00 0.00 H new ATOM 457 N TYR A 29 -3.371 2.233 -5.017 1.00 0.00 N ATOM 458 CA TYR A 29 -4.248 1.609 -6.009 1.00 0.00 C ATOM 459 C TYR A 29 -4.901 0.340 -5.431 1.00 0.00 C ATOM 460 O TYR A 29 -4.253 -0.414 -4.705 1.00 0.00 O ATOM 461 CB TYR A 29 -3.470 1.281 -7.301 1.00 0.00 C ATOM 462 CG TYR A 29 -2.556 0.082 -7.123 1.00 0.00 C ATOM 463 CD1 TYR A 29 -1.292 0.233 -6.538 1.00 0.00 C ATOM 464 CD2 TYR A 29 -2.975 -1.179 -7.563 1.00 0.00 C ATOM 465 CE1 TYR A 29 -0.451 -0.876 -6.394 1.00 0.00 C ATOM 466 CE2 TYR A 29 -2.134 -2.288 -7.420 1.00 0.00 C ATOM 467 CZ TYR A 29 -0.872 -2.136 -6.836 1.00 0.00 C ATOM 468 OH TYR A 29 -0.041 -3.229 -6.694 1.00 0.00 O ATOM 0 H TYR A 29 -2.595 1.651 -4.703 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.037 2.318 -6.260 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.175 1.083 -8.109 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.879 2.147 -7.598 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.967 1.205 -6.198 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.949 -1.296 -8.014 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.523 -0.760 -5.942 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.459 -3.260 -7.760 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.485 -4.026 -7.051 1.00 0.00 H new ATOM 478 N PRO A 30 -6.187 0.082 -5.736 1.00 0.00 N ATOM 479 CA PRO A 30 -6.885 -1.109 -5.219 1.00 0.00 C ATOM 480 C PRO A 30 -6.601 -2.363 -6.042 1.00 0.00 C ATOM 481 O PRO A 30 -6.349 -2.290 -7.245 1.00 0.00 O ATOM 482 CB PRO A 30 -8.349 -0.707 -5.339 1.00 0.00 C ATOM 483 CG PRO A 30 -8.432 0.364 -6.421 1.00 0.00 C ATOM 484 CD PRO A 30 -7.026 0.944 -6.604 1.00 0.00 C ATOM 0 HA PRO A 30 -6.570 -1.370 -4.209 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.965 -1.568 -5.601 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.723 -0.325 -4.389 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.795 -0.063 -7.356 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.135 1.146 -6.133 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.705 0.901 -7.645 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.979 1.989 -6.299 1.00 0.00 H new ATOM 492 N THR A 31 -6.649 -3.513 -5.377 1.00 0.00 N ATOM 493 CA THR A 31 -6.400 -4.784 -6.052 1.00 0.00 C ATOM 494 C THR A 31 -7.709 -5.542 -6.251 1.00 0.00 C ATOM 495 O THR A 31 -8.779 -5.080 -5.852 1.00 0.00 O ATOM 496 CB THR A 31 -5.433 -5.646 -5.231 1.00 0.00 C ATOM 497 OG1 THR A 31 -5.257 -6.905 -5.866 1.00 0.00 O ATOM 498 CG2 THR A 31 -5.996 -5.857 -3.823 1.00 0.00 C ATOM 0 H THR A 31 -6.856 -3.592 -4.381 1.00 0.00 H new ATOM 0 HA THR A 31 -5.954 -4.573 -7.024 1.00 0.00 H new ATOM 0 HB THR A 31 -4.471 -5.138 -5.162 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.447 -7.623 -5.227 1.00 0.00 H new ATOM 0 HG21 THR A 31 -5.306 -6.470 -3.243 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.123 -4.891 -3.333 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.961 -6.360 -3.889 1.00 0.00 H new ATOM 506 N SER A 32 -7.612 -6.713 -6.872 1.00 0.00 N ATOM 507 CA SER A 32 -8.793 -7.534 -7.122 1.00 0.00 C ATOM 508 C SER A 32 -9.344 -8.082 -5.810 1.00 0.00 C ATOM 509 O SER A 32 -8.664 -8.076 -4.784 1.00 0.00 O ATOM 510 CB SER A 32 -8.447 -8.703 -8.045 1.00 0.00 C ATOM 511 OG SER A 32 -7.088 -9.072 -7.846 1.00 0.00 O ATOM 0 H SER A 32 -6.736 -7.113 -7.209 1.00 0.00 H new ATOM 0 HA SER A 32 -9.546 -6.907 -7.600 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.100 -9.551 -7.838 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.611 -8.421 -9.085 1.00 0.00 H new ATOM 0 HG SER A 32 -6.974 -9.424 -6.939 1.00 0.00 H new ATOM 517 N GLN A 33 -10.585 -8.557 -5.853 1.00 0.00 N ATOM 518 CA GLN A 33 -11.220 -9.109 -4.660 1.00 0.00 C ATOM 519 C GLN A 33 -11.445 -10.612 -4.811 1.00 0.00 C ATOM 520 O GLN A 33 -12.370 -11.175 -4.225 1.00 0.00 O ATOM 521 CB GLN A 33 -12.567 -8.428 -4.408 1.00 0.00 C ATOM 522 CG GLN A 33 -12.941 -8.566 -2.931 1.00 0.00 C ATOM 523 CD GLN A 33 -13.899 -7.445 -2.541 1.00 0.00 C ATOM 524 OE1 GLN A 33 -13.472 -6.389 -2.075 1.00 0.00 O ATOM 525 NE2 GLN A 33 -15.183 -7.613 -2.706 1.00 0.00 N ATOM 0 H GLN A 33 -11.166 -8.571 -6.691 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.554 -8.928 -3.816 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.511 -7.375 -4.683 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -13.337 -8.880 -5.033 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -13.407 -9.535 -2.752 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -12.044 -8.524 -2.313 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -15.537 -8.488 -3.092 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -15.832 -6.869 -2.449 1.00 0.00 H new ATOM 534 N LEU A 34 -10.591 -11.257 -5.603 1.00 0.00 N ATOM 535 CA LEU A 34 -10.708 -12.694 -5.821 1.00 0.00 C ATOM 536 C LEU A 34 -9.451 -13.410 -5.337 1.00 0.00 C ATOM 537 O LEU A 34 -9.047 -14.432 -5.893 1.00 0.00 O ATOM 538 CB LEU A 34 -10.905 -12.988 -7.308 1.00 0.00 C ATOM 539 CG LEU A 34 -9.838 -12.389 -8.231 1.00 0.00 C ATOM 540 CD1 LEU A 34 -8.732 -13.414 -8.469 1.00 0.00 C ATOM 541 CD2 LEU A 34 -10.475 -12.002 -9.566 1.00 0.00 C ATOM 0 H LEU A 34 -9.819 -10.812 -6.099 1.00 0.00 H new ATOM 0 HA LEU A 34 -11.570 -13.054 -5.259 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -10.923 -14.068 -7.451 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -11.881 -12.610 -7.612 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.412 -11.502 -7.763 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -7.974 -12.986 -9.126 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -8.276 -13.685 -7.517 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -9.155 -14.304 -8.935 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -9.715 -11.576 -10.222 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -10.904 -12.888 -10.035 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -11.260 -11.266 -9.395 1.00 0.00 H new ATOM 553 N CYS A 35 -8.835 -12.860 -4.293 1.00 0.00 N ATOM 554 CA CYS A 35 -7.620 -13.453 -3.740 1.00 0.00 C ATOM 555 C CYS A 35 -7.817 -13.797 -2.267 1.00 0.00 C ATOM 556 O CYS A 35 -8.907 -13.641 -1.717 1.00 0.00 O ATOM 557 CB CYS A 35 -6.444 -12.484 -3.874 1.00 0.00 C ATOM 558 SG CYS A 35 -6.173 -12.107 -5.624 1.00 0.00 S ATOM 0 H CYS A 35 -9.152 -12.015 -3.818 1.00 0.00 H new ATOM 0 HA CYS A 35 -7.405 -14.364 -4.299 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.649 -11.568 -3.321 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.545 -12.924 -3.442 1.00 0.00 H new ATOM 563 N SER A 36 -6.747 -14.272 -1.636 1.00 0.00 N ATOM 564 CA SER A 36 -6.807 -14.642 -0.225 1.00 0.00 C ATOM 565 C SER A 36 -7.001 -13.407 0.646 1.00 0.00 C ATOM 566 O SER A 36 -8.005 -13.272 1.346 1.00 0.00 O ATOM 567 CB SER A 36 -5.520 -15.351 0.198 1.00 0.00 C ATOM 568 OG SER A 36 -5.799 -16.217 1.291 1.00 0.00 O ATOM 0 H SER A 36 -5.836 -14.409 -2.074 1.00 0.00 H new ATOM 0 HA SER A 36 -7.654 -15.315 -0.092 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.113 -15.920 -0.638 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.764 -14.619 0.483 1.00 0.00 H new ATOM 0 HG SER A 36 -4.977 -16.675 1.564 1.00 0.00 H new ATOM 574 N LYS A 37 -6.025 -12.508 0.596 1.00 0.00 N ATOM 575 CA LYS A 37 -6.089 -11.280 1.387 1.00 0.00 C ATOM 576 C LYS A 37 -6.105 -10.052 0.469 1.00 0.00 C ATOM 577 O LYS A 37 -5.065 -9.438 0.230 1.00 0.00 O ATOM 578 CB LYS A 37 -4.886 -11.180 2.332 1.00 0.00 C ATOM 579 CG LYS A 37 -4.724 -12.492 3.107 1.00 0.00 C ATOM 580 CD LYS A 37 -3.561 -12.363 4.092 1.00 0.00 C ATOM 581 CE LYS A 37 -4.095 -11.934 5.461 1.00 0.00 C ATOM 582 NZ LYS A 37 -4.524 -10.508 5.402 1.00 0.00 N ATOM 0 H LYS A 37 -5.187 -12.602 0.023 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.007 -11.309 1.974 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -3.981 -10.969 1.762 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.025 -10.352 3.027 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.644 -12.726 3.643 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.540 -13.314 2.416 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -3.035 -13.314 4.177 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.840 -11.632 3.726 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.935 -12.566 5.750 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.324 -12.062 6.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.417 -10.074 6.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.934 -9.996 4.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.521 -10.457 5.109 1.00 0.00 H new ATOM 596 N PRO A 38 -7.281 -9.675 -0.061 1.00 0.00 N ATOM 597 CA PRO A 38 -7.394 -8.508 -0.955 1.00 0.00 C ATOM 598 C PRO A 38 -7.506 -7.190 -0.190 1.00 0.00 C ATOM 599 O PRO A 38 -8.282 -7.069 0.757 1.00 0.00 O ATOM 600 CB PRO A 38 -8.684 -8.803 -1.711 1.00 0.00 C ATOM 601 CG PRO A 38 -9.512 -9.739 -0.837 1.00 0.00 C ATOM 602 CD PRO A 38 -8.564 -10.375 0.186 1.00 0.00 C ATOM 0 HA PRO A 38 -6.517 -8.381 -1.590 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -9.230 -7.882 -1.914 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -8.469 -9.265 -2.674 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.307 -9.189 -0.333 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.991 -10.507 -1.445 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -8.914 -10.225 1.207 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.472 -11.451 0.035 1.00 0.00 H new ATOM 610 N GLY A 39 -6.722 -6.205 -0.618 1.00 0.00 N ATOM 611 CA GLY A 39 -6.736 -4.895 0.027 1.00 0.00 C ATOM 612 C GLY A 39 -6.309 -3.810 -0.955 1.00 0.00 C ATOM 613 O GLY A 39 -6.867 -3.686 -2.046 1.00 0.00 O ATOM 0 H GLY A 39 -6.074 -6.287 -1.402 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.736 -4.679 0.403 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -6.066 -4.899 0.887 1.00 0.00 H new ATOM 617 N VAL A 40 -5.310 -3.026 -0.559 1.00 0.00 N ATOM 618 CA VAL A 40 -4.812 -1.955 -1.418 1.00 0.00 C ATOM 619 C VAL A 40 -3.307 -1.792 -1.251 1.00 0.00 C ATOM 620 O VAL A 40 -2.779 -1.837 -0.140 1.00 0.00 O ATOM 621 CB VAL A 40 -5.492 -0.625 -1.082 1.00 0.00 C ATOM 622 CG1 VAL A 40 -5.101 0.425 -2.121 1.00 0.00 C ATOM 623 CG2 VAL A 40 -7.010 -0.807 -1.095 1.00 0.00 C ATOM 0 H VAL A 40 -4.834 -3.110 0.339 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.040 -2.227 -2.448 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.173 -0.297 -0.093 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.585 1.372 -1.882 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.019 0.559 -2.114 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.419 0.095 -3.110 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.492 0.141 -0.856 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.328 -1.137 -2.084 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -7.293 -1.555 -0.355 1.00 0.00 H new ATOM 633 N ILE A 41 -2.624 -1.589 -2.372 1.00 0.00 N ATOM 634 CA ILE A 41 -1.179 -1.406 -2.352 1.00 0.00 C ATOM 635 C ILE A 41 -0.846 0.072 -2.570 1.00 0.00 C ATOM 636 O ILE A 41 -1.374 0.719 -3.475 1.00 0.00 O ATOM 637 CB ILE A 41 -0.521 -2.280 -3.440 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.552 -3.740 -2.984 1.00 0.00 C ATOM 639 CG2 ILE A 41 0.941 -1.869 -3.683 1.00 0.00 C ATOM 640 CD1 ILE A 41 -1.920 -4.348 -3.301 1.00 0.00 C ATOM 0 H ILE A 41 -3.045 -1.547 -3.300 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.787 -1.714 -1.383 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.075 -2.147 -4.369 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.233 -4.305 -3.486 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.355 -3.802 -1.914 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.374 -2.505 -4.455 1.00 0.00 H new ATOM 0 HG22 ILE A 41 0.978 -0.829 -4.007 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.509 -1.982 -2.759 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.940 -5.388 -2.975 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.696 -3.789 -2.779 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.099 -4.300 -4.375 1.00 0.00 H new ATOM 652 N PHE A 42 0.048 0.588 -1.733 1.00 0.00 N ATOM 653 CA PHE A 42 0.462 1.981 -1.841 1.00 0.00 C ATOM 654 C PHE A 42 1.666 2.091 -2.765 1.00 0.00 C ATOM 655 O PHE A 42 2.360 1.109 -3.017 1.00 0.00 O ATOM 656 CB PHE A 42 0.833 2.539 -0.465 1.00 0.00 C ATOM 657 CG PHE A 42 -0.426 2.803 0.320 1.00 0.00 C ATOM 658 CD1 PHE A 42 -1.144 1.736 0.874 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.880 4.115 0.492 1.00 0.00 C ATOM 660 CE1 PHE A 42 -2.314 1.981 1.600 1.00 0.00 C ATOM 661 CE2 PHE A 42 -2.052 4.361 1.216 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.770 3.294 1.771 1.00 0.00 C ATOM 0 H PHE A 42 0.496 0.067 -0.979 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.370 2.557 -2.247 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.467 1.831 0.069 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.406 3.459 -0.575 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.794 0.723 0.741 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.326 4.938 0.066 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.866 1.158 2.029 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.403 5.374 1.347 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.674 3.484 2.330 1.00 0.00 H new ATOM 672 N LEU A 43 1.903 3.294 -3.273 1.00 0.00 N ATOM 673 CA LEU A 43 3.029 3.515 -4.175 1.00 0.00 C ATOM 674 C LEU A 43 3.735 4.818 -3.825 1.00 0.00 C ATOM 675 O LEU A 43 3.242 5.904 -4.127 1.00 0.00 O ATOM 676 CB LEU A 43 2.557 3.584 -5.633 1.00 0.00 C ATOM 677 CG LEU A 43 1.299 2.773 -5.959 1.00 0.00 C ATOM 678 CD1 LEU A 43 0.057 3.588 -5.591 1.00 0.00 C ATOM 679 CD2 LEU A 43 1.273 2.454 -7.454 1.00 0.00 C ATOM 0 H LEU A 43 1.340 4.122 -3.080 1.00 0.00 H new ATOM 0 HA LEU A 43 3.717 2.677 -4.060 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.371 4.628 -5.887 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.367 3.239 -6.275 1.00 0.00 H new ATOM 0 HG LEU A 43 1.307 1.844 -5.388 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.838 3.011 -5.823 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.075 3.818 -4.526 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.049 4.516 -6.162 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.378 1.877 -7.687 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.265 3.383 -8.024 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.158 1.874 -7.718 1.00 0.00 H new ATOM 691 N THR A 44 4.897 4.707 -3.188 1.00 0.00 N ATOM 692 CA THR A 44 5.652 5.896 -2.814 1.00 0.00 C ATOM 693 C THR A 44 6.148 6.612 -4.066 1.00 0.00 C ATOM 694 O THR A 44 6.076 6.076 -5.172 1.00 0.00 O ATOM 695 CB THR A 44 6.853 5.516 -1.949 1.00 0.00 C ATOM 696 OG1 THR A 44 7.737 4.703 -2.705 1.00 0.00 O ATOM 697 CG2 THR A 44 6.377 4.745 -0.716 1.00 0.00 C ATOM 0 H THR A 44 5.330 3.822 -2.924 1.00 0.00 H new ATOM 0 HA THR A 44 4.995 6.556 -2.247 1.00 0.00 H new ATOM 0 HB THR A 44 7.371 6.420 -1.629 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.218 4.085 -3.261 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.236 4.476 -0.101 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.698 5.370 -0.136 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.858 3.840 -1.031 1.00 0.00 H new ATOM 705 N LYS A 45 6.655 7.826 -3.882 1.00 0.00 N ATOM 706 CA LYS A 45 7.163 8.604 -5.010 1.00 0.00 C ATOM 707 C LYS A 45 8.326 7.872 -5.674 1.00 0.00 C ATOM 708 O LYS A 45 8.291 7.574 -6.869 1.00 0.00 O ATOM 709 CB LYS A 45 7.642 9.980 -4.541 1.00 0.00 C ATOM 710 CG LYS A 45 6.491 10.714 -3.851 1.00 0.00 C ATOM 711 CD LYS A 45 7.047 11.606 -2.740 1.00 0.00 C ATOM 712 CE LYS A 45 7.753 12.814 -3.359 1.00 0.00 C ATOM 713 NZ LYS A 45 8.689 13.406 -2.363 1.00 0.00 N ATOM 0 H LYS A 45 6.726 8.289 -2.976 1.00 0.00 H new ATOM 0 HA LYS A 45 6.352 8.730 -5.727 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.481 9.870 -3.854 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.000 10.561 -5.391 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.944 11.317 -4.576 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.785 9.995 -3.436 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.239 11.938 -2.088 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.745 11.042 -2.121 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.299 12.511 -4.252 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.019 13.557 -3.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 9.169 14.227 -2.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 8.156 13.709 -1.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.396 12.696 -2.086 1.00 0.00 H new ATOM 727 N ARG A 46 9.354 7.589 -4.883 1.00 0.00 N ATOM 728 CA ARG A 46 10.532 6.890 -5.396 1.00 0.00 C ATOM 729 C ARG A 46 10.917 5.696 -4.511 1.00 0.00 C ATOM 730 O ARG A 46 11.907 5.016 -4.780 1.00 0.00 O ATOM 731 CB ARG A 46 11.719 7.848 -5.454 1.00 0.00 C ATOM 732 CG ARG A 46 12.867 7.196 -6.224 1.00 0.00 C ATOM 733 CD ARG A 46 13.824 8.277 -6.728 1.00 0.00 C ATOM 734 NE ARG A 46 14.784 8.645 -5.685 1.00 0.00 N ATOM 735 CZ ARG A 46 15.517 9.766 -5.754 1.00 0.00 C ATOM 736 NH1 ARG A 46 15.407 10.590 -6.768 1.00 0.00 N ATOM 737 NH2 ARG A 46 16.356 10.042 -4.793 1.00 0.00 N ATOM 0 H ARG A 46 9.399 7.829 -3.893 1.00 0.00 H new ATOM 0 HA ARG A 46 10.282 6.523 -6.392 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.425 8.779 -5.939 1.00 0.00 H new ATOM 0 HB3 ARG A 46 12.043 8.103 -4.445 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.399 6.496 -5.580 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.476 6.622 -7.064 1.00 0.00 H new ATOM 0 HD2 ARG A 46 14.356 7.917 -7.608 1.00 0.00 H new ATOM 0 HD3 ARG A 46 13.258 9.156 -7.035 1.00 0.00 H new ATOM 0 HE ARG A 46 14.899 8.029 -4.880 1.00 0.00 H new ATOM 0 HH11 ARG A 46 14.754 10.384 -7.524 1.00 0.00 H new ATOM 0 HH12 ARG A 46 15.974 11.437 -6.801 1.00 0.00 H new ATOM 0 HH21 ARG A 46 16.449 9.408 -4.000 1.00 0.00 H new ATOM 0 HH22 ARG A 46 16.918 10.892 -4.835 1.00 0.00 H new ATOM 751 N GLY A 47 10.143 5.447 -3.453 1.00 0.00 N ATOM 752 CA GLY A 47 10.443 4.339 -2.554 1.00 0.00 C ATOM 753 C GLY A 47 10.022 3.005 -3.160 1.00 0.00 C ATOM 754 O GLY A 47 10.638 2.513 -4.105 1.00 0.00 O ATOM 0 H GLY A 47 9.317 5.990 -3.203 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.511 4.322 -2.338 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.928 4.488 -1.605 1.00 0.00 H new ATOM 758 N ARG A 48 8.968 2.421 -2.595 1.00 0.00 N ATOM 759 CA ARG A 48 8.472 1.134 -3.078 1.00 0.00 C ATOM 760 C ARG A 48 6.976 1.002 -2.810 1.00 0.00 C ATOM 761 O ARG A 48 6.327 1.942 -2.351 1.00 0.00 O ATOM 762 CB ARG A 48 9.215 -0.013 -2.382 1.00 0.00 C ATOM 763 CG ARG A 48 10.380 -0.479 -3.259 1.00 0.00 C ATOM 764 CD ARG A 48 11.214 -1.508 -2.495 1.00 0.00 C ATOM 765 NE ARG A 48 10.639 -2.848 -2.637 1.00 0.00 N ATOM 766 CZ ARG A 48 10.792 -3.574 -3.755 1.00 0.00 C ATOM 767 NH1 ARG A 48 11.469 -3.112 -4.779 1.00 0.00 N ATOM 768 NH2 ARG A 48 10.257 -4.762 -3.824 1.00 0.00 N ATOM 0 H ARG A 48 8.446 2.813 -1.811 1.00 0.00 H new ATOM 0 HA ARG A 48 8.647 1.082 -4.153 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.587 0.317 -1.412 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.532 -0.842 -2.197 1.00 0.00 H new ATOM 0 HG2 ARG A 48 10.001 -0.916 -4.183 1.00 0.00 H new ATOM 0 HG3 ARG A 48 11.001 0.372 -3.540 1.00 0.00 H new ATOM 0 HD2 ARG A 48 12.238 -1.504 -2.870 1.00 0.00 H new ATOM 0 HD3 ARG A 48 11.260 -1.236 -1.440 1.00 0.00 H new ATOM 0 HE ARG A 48 10.106 -3.241 -1.862 1.00 0.00 H new ATOM 0 HH11 ARG A 48 11.891 -2.184 -4.735 1.00 0.00 H new ATOM 0 HH12 ARG A 48 11.573 -3.680 -5.620 1.00 0.00 H new ATOM 0 HH21 ARG A 48 9.729 -5.130 -3.033 1.00 0.00 H new ATOM 0 HH22 ARG A 48 10.367 -5.323 -4.669 1.00 0.00 H new ATOM 782 N GLN A 49 6.437 -0.183 -3.094 1.00 0.00 N ATOM 783 CA GLN A 49 5.016 -0.434 -2.871 1.00 0.00 C ATOM 784 C GLN A 49 4.806 -1.119 -1.523 1.00 0.00 C ATOM 785 O GLN A 49 5.741 -1.668 -0.938 1.00 0.00 O ATOM 786 CB GLN A 49 4.447 -1.324 -3.981 1.00 0.00 C ATOM 787 CG GLN A 49 3.878 -0.447 -5.098 1.00 0.00 C ATOM 788 CD GLN A 49 4.093 -1.133 -6.443 1.00 0.00 C ATOM 789 OE1 GLN A 49 5.190 -1.609 -6.736 1.00 0.00 O ATOM 790 NE2 GLN A 49 3.101 -1.213 -7.287 1.00 0.00 N ATOM 0 H GLN A 49 6.956 -0.975 -3.474 1.00 0.00 H new ATOM 0 HA GLN A 49 4.497 0.525 -2.878 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.228 -1.974 -4.377 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.667 -1.971 -3.579 1.00 0.00 H new ATOM 0 HG2 GLN A 49 2.815 -0.273 -4.932 1.00 0.00 H new ATOM 0 HG3 GLN A 49 4.365 0.528 -5.093 1.00 0.00 H new ATOM 0 HE21 GLN A 49 2.192 -0.819 -7.045 1.00 0.00 H new ATOM 0 HE22 GLN A 49 3.235 -1.670 -8.189 1.00 0.00 H new ATOM 799 N VAL A 50 3.569 -1.077 -1.034 1.00 0.00 N ATOM 800 CA VAL A 50 3.246 -1.695 0.252 1.00 0.00 C ATOM 801 C VAL A 50 1.769 -2.078 0.306 1.00 0.00 C ATOM 802 O VAL A 50 0.893 -1.279 -0.022 1.00 0.00 O ATOM 803 CB VAL A 50 3.553 -0.721 1.401 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.236 -1.371 2.758 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.032 -0.340 1.363 1.00 0.00 C ATOM 0 H VAL A 50 2.781 -0.628 -1.501 1.00 0.00 H new ATOM 0 HA VAL A 50 3.855 -2.592 0.359 1.00 0.00 H new ATOM 0 HB VAL A 50 2.934 0.168 1.280 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.459 -0.667 3.560 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.180 -1.640 2.795 1.00 0.00 H new ATOM 0 HG13 VAL A 50 3.843 -2.268 2.883 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.251 0.351 2.177 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.642 -1.237 1.474 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.260 0.138 0.410 1.00 0.00 H new ATOM 815 N CYS A 51 1.511 -3.305 0.747 1.00 0.00 N ATOM 816 CA CYS A 51 0.140 -3.791 0.869 1.00 0.00 C ATOM 817 C CYS A 51 -0.462 -3.293 2.179 1.00 0.00 C ATOM 818 O CYS A 51 0.113 -3.485 3.251 1.00 0.00 O ATOM 819 CB CYS A 51 0.114 -5.320 0.857 1.00 0.00 C ATOM 820 SG CYS A 51 0.748 -5.921 -0.731 1.00 0.00 S ATOM 0 H CYS A 51 2.227 -3.977 1.024 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.440 -3.417 0.025 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.720 -5.711 1.674 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.903 -5.679 1.014 1.00 0.00 H new ATOM 825 N ALA A 52 -1.618 -2.639 2.087 1.00 0.00 N ATOM 826 CA ALA A 52 -2.265 -2.112 3.285 1.00 0.00 C ATOM 827 C ALA A 52 -3.783 -2.138 3.143 1.00 0.00 C ATOM 828 O ALA A 52 -4.328 -1.894 2.066 1.00 0.00 O ATOM 829 CB ALA A 52 -1.812 -0.674 3.540 1.00 0.00 C ATOM 0 H ALA A 52 -2.117 -2.464 1.215 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.977 -2.744 4.125 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.301 -0.292 4.436 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.731 -0.652 3.679 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.080 -0.051 2.687 1.00 0.00 H new ATOM 835 N ASP A 53 -4.457 -2.427 4.253 1.00 0.00 N ATOM 836 CA ASP A 53 -5.915 -2.473 4.259 1.00 0.00 C ATOM 837 C ASP A 53 -6.471 -1.157 4.794 1.00 0.00 C ATOM 838 O ASP A 53 -5.975 -0.613 5.779 1.00 0.00 O ATOM 839 CB ASP A 53 -6.416 -3.622 5.143 1.00 0.00 C ATOM 840 CG ASP A 53 -6.662 -4.866 4.293 1.00 0.00 C ATOM 841 OD1 ASP A 53 -7.014 -4.715 3.135 1.00 0.00 O ATOM 842 OD2 ASP A 53 -6.498 -5.955 4.818 1.00 0.00 O ATOM 0 H ASP A 53 -4.021 -2.631 5.152 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.257 -2.634 3.236 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.683 -3.841 5.919 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.336 -3.329 5.648 1.00 0.00 H new ATOM 847 N LYS A 54 -7.507 -0.652 4.133 1.00 0.00 N ATOM 848 CA LYS A 54 -8.123 0.605 4.553 1.00 0.00 C ATOM 849 C LYS A 54 -8.665 0.495 5.978 1.00 0.00 C ATOM 850 O LYS A 54 -8.751 1.487 6.701 1.00 0.00 O ATOM 851 CB LYS A 54 -9.269 0.982 3.609 1.00 0.00 C ATOM 852 CG LYS A 54 -10.289 -0.158 3.554 1.00 0.00 C ATOM 853 CD LYS A 54 -10.873 -0.256 2.144 1.00 0.00 C ATOM 854 CE LYS A 54 -11.307 -1.698 1.869 1.00 0.00 C ATOM 855 NZ LYS A 54 -12.592 -1.972 2.574 1.00 0.00 N ATOM 0 H LYS A 54 -7.935 -1.085 3.315 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.355 1.378 4.521 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -9.750 1.897 3.953 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -8.880 1.183 2.611 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -9.812 -1.099 3.827 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -11.085 0.018 4.277 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.725 0.416 2.044 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -10.132 0.058 1.409 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -11.427 -1.855 0.797 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -10.538 -2.392 2.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -12.888 -2.951 2.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -12.462 -1.838 3.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -13.323 -1.318 2.229 1.00 0.00 H new ATOM 869 N SER A 55 -9.028 -0.726 6.375 1.00 0.00 N ATOM 870 CA SER A 55 -9.561 -0.957 7.717 1.00 0.00 C ATOM 871 C SER A 55 -8.561 -0.513 8.785 1.00 0.00 C ATOM 872 O SER A 55 -8.943 -0.126 9.890 1.00 0.00 O ATOM 873 CB SER A 55 -9.882 -2.439 7.914 1.00 0.00 C ATOM 874 OG SER A 55 -11.100 -2.562 8.640 1.00 0.00 O ATOM 0 H SER A 55 -8.963 -1.561 5.793 1.00 0.00 H new ATOM 0 HA SER A 55 -10.473 -0.369 7.819 1.00 0.00 H new ATOM 0 HB2 SER A 55 -9.969 -2.936 6.948 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.072 -2.930 8.453 1.00 0.00 H new ATOM 0 HG SER A 55 -11.311 -3.511 8.767 1.00 0.00 H new ATOM 880 N LYS A 56 -7.273 -0.571 8.444 1.00 0.00 N ATOM 881 CA LYS A 56 -6.226 -0.170 9.383 1.00 0.00 C ATOM 882 C LYS A 56 -6.405 1.291 9.791 1.00 0.00 C ATOM 883 O LYS A 56 -7.392 1.933 9.432 1.00 0.00 O ATOM 884 CB LYS A 56 -4.844 -0.349 8.751 1.00 0.00 C ATOM 885 CG LYS A 56 -4.663 -1.808 8.325 1.00 0.00 C ATOM 886 CD LYS A 56 -3.195 -2.207 8.484 1.00 0.00 C ATOM 887 CE LYS A 56 -2.984 -2.842 9.860 1.00 0.00 C ATOM 888 NZ LYS A 56 -1.524 -2.953 10.137 1.00 0.00 N ATOM 0 H LYS A 56 -6.933 -0.888 7.536 1.00 0.00 H new ATOM 0 HA LYS A 56 -6.305 -0.804 10.266 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.739 0.309 7.888 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -4.068 -0.068 9.463 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -5.295 -2.456 8.932 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -4.976 -1.937 7.289 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.911 -2.909 7.700 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -2.555 -1.331 8.374 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.466 -2.238 10.629 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -3.447 -3.828 9.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.334 -3.838 10.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -0.999 -2.953 9.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.218 -2.146 10.717 1.00 0.00 H new ATOM 902 N ASP A 57 -5.443 1.806 10.553 1.00 0.00 N ATOM 903 CA ASP A 57 -5.510 3.192 11.011 1.00 0.00 C ATOM 904 C ASP A 57 -4.689 4.105 10.107 1.00 0.00 C ATOM 905 O ASP A 57 -5.228 4.986 9.439 1.00 0.00 O ATOM 906 CB ASP A 57 -4.986 3.306 12.443 1.00 0.00 C ATOM 907 CG ASP A 57 -6.037 2.783 13.415 1.00 0.00 C ATOM 908 OD1 ASP A 57 -6.566 1.712 13.164 1.00 0.00 O ATOM 909 OD2 ASP A 57 -6.299 3.460 14.395 1.00 0.00 O ATOM 0 H ASP A 57 -4.618 1.293 10.863 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.554 3.502 10.977 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.062 2.737 12.549 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.749 4.345 12.673 1.00 0.00 H new ATOM 914 N TRP A 58 -3.375 3.891 10.098 1.00 0.00 N ATOM 915 CA TRP A 58 -2.489 4.714 9.276 1.00 0.00 C ATOM 916 C TRP A 58 -2.854 4.602 7.799 1.00 0.00 C ATOM 917 O TRP A 58 -2.639 5.532 7.022 1.00 0.00 O ATOM 918 CB TRP A 58 -1.019 4.327 9.476 1.00 0.00 C ATOM 919 CG TRP A 58 -0.801 2.869 9.207 1.00 0.00 C ATOM 920 CD1 TRP A 58 -0.956 1.877 10.114 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.363 2.226 7.973 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.638 0.670 9.520 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.270 0.831 8.198 1.00 0.00 C ATOM 924 CE3 TRP A 58 -0.042 2.714 6.696 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.132 -0.047 7.186 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.361 1.835 5.678 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.448 0.459 5.923 1.00 0.00 C ATOM 0 H TRP A 58 -2.905 3.167 10.641 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.621 5.747 9.596 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.390 4.920 8.812 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -0.714 4.561 10.496 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.276 2.007 11.137 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.671 -0.230 9.999 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.106 3.773 6.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.198 -1.107 7.380 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.605 2.222 4.700 1.00 0.00 H new ATOM 0 HH2 TRP A 58 0.759 -0.211 5.135 1.00 0.00 H new ATOM 938 N VAL A 59 -3.425 3.463 7.419 1.00 0.00 N ATOM 939 CA VAL A 59 -3.833 3.259 6.032 1.00 0.00 C ATOM 940 C VAL A 59 -5.054 4.119 5.719 1.00 0.00 C ATOM 941 O VAL A 59 -5.236 4.581 4.593 1.00 0.00 O ATOM 942 CB VAL A 59 -4.176 1.789 5.784 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.441 1.567 4.294 1.00 0.00 C ATOM 944 CG2 VAL A 59 -3.000 0.915 6.226 1.00 0.00 C ATOM 0 H VAL A 59 -3.614 2.677 8.041 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.005 3.545 5.384 1.00 0.00 H new ATOM 0 HB VAL A 59 -5.067 1.523 6.353 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.685 0.519 4.120 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.276 2.192 3.976 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.551 1.832 3.723 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.240 -0.134 6.051 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -2.112 1.184 5.654 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.809 1.071 7.288 1.00 0.00 H new ATOM 954 N LYS A 60 -5.888 4.326 6.736 1.00 0.00 N ATOM 955 CA LYS A 60 -7.094 5.130 6.573 1.00 0.00 C ATOM 956 C LYS A 60 -6.735 6.596 6.348 1.00 0.00 C ATOM 957 O LYS A 60 -7.294 7.262 5.477 1.00 0.00 O ATOM 958 CB LYS A 60 -7.974 5.019 7.818 1.00 0.00 C ATOM 959 CG LYS A 60 -9.407 5.429 7.472 1.00 0.00 C ATOM 960 CD LYS A 60 -10.345 5.019 8.610 1.00 0.00 C ATOM 961 CE LYS A 60 -11.777 4.924 8.080 1.00 0.00 C ATOM 962 NZ LYS A 60 -12.387 6.284 8.051 1.00 0.00 N ATOM 0 H LYS A 60 -5.751 3.951 7.675 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.636 4.755 5.705 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -7.959 3.997 8.196 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.583 5.658 8.610 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.460 6.506 7.313 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.718 4.954 6.541 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.035 4.060 9.024 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.293 5.747 9.419 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -11.778 4.492 7.079 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -12.368 4.262 8.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.361 6.220 7.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.399 6.680 9.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -11.828 6.902 7.429 1.00 0.00 H new ATOM 976 N LYS A 61 -5.795 7.094 7.149 1.00 0.00 N ATOM 977 CA LYS A 61 -5.367 8.487 7.034 1.00 0.00 C ATOM 978 C LYS A 61 -4.790 8.757 5.649 1.00 0.00 C ATOM 979 O LYS A 61 -5.089 9.776 5.025 1.00 0.00 O ATOM 980 CB LYS A 61 -4.308 8.811 8.089 1.00 0.00 C ATOM 981 CG LYS A 61 -4.375 10.299 8.439 1.00 0.00 C ATOM 982 CD LYS A 61 -5.597 10.563 9.322 1.00 0.00 C ATOM 983 CE LYS A 61 -5.232 10.311 10.786 1.00 0.00 C ATOM 984 NZ LYS A 61 -4.650 11.551 11.374 1.00 0.00 N ATOM 0 H LYS A 61 -5.320 6.561 7.877 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.240 9.120 7.191 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -4.473 8.209 8.982 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -3.316 8.559 7.713 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -3.466 10.602 8.958 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -4.436 10.895 7.528 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -5.937 11.590 9.193 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -6.421 9.914 9.025 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -6.118 10.011 11.346 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -4.517 9.491 10.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -4.402 11.380 12.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -3.795 11.818 10.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -5.346 12.321 11.318 1.00 0.00 H new ATOM 998 N LEU A 62 -3.962 7.832 5.172 1.00 0.00 N ATOM 999 CA LEU A 62 -3.350 7.979 3.853 1.00 0.00 C ATOM 1000 C LEU A 62 -4.426 8.024 2.777 1.00 0.00 C ATOM 1001 O LEU A 62 -4.378 8.841 1.859 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.418 6.808 3.560 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.220 6.679 4.501 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.803 5.212 4.591 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.054 7.507 3.956 1.00 0.00 C ATOM 0 H LEU A 62 -3.701 6.982 5.671 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.780 8.908 3.849 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -2.996 5.885 3.604 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.049 6.905 2.539 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.493 7.042 5.492 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.051 5.117 5.261 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.634 4.621 4.976 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.528 4.850 3.600 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.801 7.416 4.626 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.220 7.142 2.966 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.352 8.553 3.887 1.00 0.00 H new ATOM 1017 N MET A 63 -5.402 7.129 2.908 1.00 0.00 N ATOM 1018 CA MET A 63 -6.507 7.056 1.948 1.00 0.00 C ATOM 1019 C MET A 63 -7.180 8.418 1.793 1.00 0.00 C ATOM 1020 O MET A 63 -7.622 8.790 0.706 1.00 0.00 O ATOM 1021 CB MET A 63 -7.550 6.039 2.412 1.00 0.00 C ATOM 1022 CG MET A 63 -7.102 4.631 2.010 1.00 0.00 C ATOM 1023 SD MET A 63 -8.551 3.619 1.613 1.00 0.00 S ATOM 1024 CE MET A 63 -7.858 2.795 0.158 1.00 0.00 C ATOM 0 H MET A 63 -5.453 6.446 3.664 1.00 0.00 H new ATOM 0 HA MET A 63 -6.094 6.746 0.988 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.675 6.098 3.493 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.518 6.266 1.966 1.00 0.00 H new ATOM 0 HG2 MET A 63 -6.436 4.683 1.149 1.00 0.00 H new ATOM 0 HG3 MET A 63 -6.538 4.173 2.822 1.00 0.00 H new ATOM 0 HE1 MET A 63 -8.668 2.461 -0.491 1.00 0.00 H new ATOM 0 HE2 MET A 63 -7.221 3.492 -0.386 1.00 0.00 H new ATOM 0 HE3 MET A 63 -7.267 1.935 0.474 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.243 9.159 2.895 1.00 0.00 N ATOM 1035 CA GLN A 64 -7.853 10.484 2.875 1.00 0.00 C ATOM 1036 C GLN A 64 -6.829 11.529 2.441 1.00 0.00 C ATOM 1037 O GLN A 64 -7.171 12.531 1.812 1.00 0.00 O ATOM 1038 CB GLN A 64 -8.382 10.852 4.263 1.00 0.00 C ATOM 1039 CG GLN A 64 -9.434 9.829 4.697 1.00 0.00 C ATOM 1040 CD GLN A 64 -9.965 10.198 6.077 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -9.799 9.443 7.036 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -10.601 11.326 6.238 1.00 0.00 N ATOM 0 H GLN A 64 -6.883 8.869 3.804 1.00 0.00 H new ATOM 0 HA GLN A 64 -8.681 10.465 2.166 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -7.563 10.874 4.982 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -8.817 11.851 4.245 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -10.251 9.804 3.976 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -8.998 8.830 4.719 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -10.739 11.952 5.444 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -10.960 11.582 7.158 1.00 0.00 H new ATOM 1051 N GLN A 65 -5.567 11.282 2.785 1.00 0.00 N ATOM 1052 CA GLN A 65 -4.493 12.203 2.428 1.00 0.00 C ATOM 1053 C GLN A 65 -4.206 12.144 0.931 1.00 0.00 C ATOM 1054 O GLN A 65 -3.857 13.149 0.313 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.216 11.850 3.195 1.00 0.00 C ATOM 1056 CG GLN A 65 -3.230 12.543 4.560 1.00 0.00 C ATOM 1057 CD GLN A 65 -1.815 12.981 4.927 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -1.039 12.200 5.476 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -1.431 14.198 4.653 1.00 0.00 N ATOM 0 H GLN A 65 -5.265 10.459 3.306 1.00 0.00 H new ATOM 0 HA GLN A 65 -4.813 13.211 2.692 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.144 10.770 3.325 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -2.340 12.162 2.626 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -3.894 13.407 4.533 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.620 11.865 5.319 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -2.074 14.845 4.198 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -0.488 14.502 4.894 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.362 10.955 0.354 1.00 0.00 N ATOM 1069 CA LEU A 66 -4.119 10.775 -1.073 1.00 0.00 C ATOM 1070 C LEU A 66 -5.410 10.347 -1.773 1.00 0.00 C ATOM 1071 O LEU A 66 -6.243 9.666 -1.175 1.00 0.00 O ATOM 1072 CB LEU A 66 -3.048 9.707 -1.306 1.00 0.00 C ATOM 1073 CG LEU A 66 -1.880 9.731 -0.316 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -1.045 8.461 -0.481 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -1.005 10.956 -0.592 1.00 0.00 C ATOM 0 H LEU A 66 -4.652 10.111 0.847 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.774 11.724 -1.482 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.520 8.726 -1.263 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.652 9.826 -2.314 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.267 9.781 0.702 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.214 8.478 0.224 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.668 7.588 -0.286 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -0.657 8.410 -1.498 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.173 10.975 0.112 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.618 10.905 -1.610 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.600 11.862 -0.475 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.602 10.732 -3.046 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.818 10.358 -3.784 1.00 0.00 C ATOM 1089 C PRO A 67 -6.761 8.910 -4.288 1.00 0.00 C ATOM 1090 O PRO A 67 -7.258 8.002 -3.623 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.836 11.372 -4.925 1.00 0.00 C ATOM 1092 CG PRO A 67 -5.399 11.845 -5.122 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.640 11.549 -3.824 1.00 0.00 C ATOM 0 HA PRO A 67 -7.722 10.385 -3.175 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -7.222 10.919 -5.838 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -7.489 12.211 -4.685 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.937 11.329 -5.964 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -5.373 12.911 -5.348 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.714 11.007 -4.014 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -4.371 12.465 -3.297 1.00 0.00 H new ATOM 1101 N VAL A 68 -6.142 8.693 -5.456 1.00 0.00 N ATOM 1102 CA VAL A 68 -6.024 7.342 -6.012 1.00 0.00 C ATOM 1103 C VAL A 68 -5.348 7.409 -7.390 1.00 0.00 C ATOM 1104 O VAL A 68 -5.614 8.312 -8.184 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.429 6.649 -6.072 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.961 6.478 -7.508 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.336 5.271 -5.410 1.00 0.00 C ATOM 0 H VAL A 68 -5.721 9.426 -6.027 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.397 6.731 -5.363 1.00 0.00 H new ATOM 0 HB VAL A 68 -8.128 7.299 -5.545 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.936 5.992 -7.479 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -8.056 7.456 -7.980 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -7.267 5.864 -8.082 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.310 4.783 -5.448 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.604 4.662 -5.940 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.028 5.387 -4.371 1.00 0.00 H new ATOM 1117 N THR A 69 -4.474 6.444 -7.659 1.00 0.00 N ATOM 1118 CA THR A 69 -3.771 6.405 -8.940 1.00 0.00 C ATOM 1119 C THR A 69 -4.512 5.514 -9.933 1.00 0.00 C ATOM 1120 O THR A 69 -4.466 5.739 -11.143 1.00 0.00 O ATOM 1121 CB THR A 69 -2.345 5.876 -8.761 1.00 0.00 C ATOM 1122 OG1 THR A 69 -1.746 5.698 -10.037 1.00 0.00 O ATOM 1123 CG2 THR A 69 -2.378 4.537 -8.022 1.00 0.00 C ATOM 0 H THR A 69 -4.237 5.687 -7.018 1.00 0.00 H new ATOM 0 HA THR A 69 -3.731 7.423 -9.327 1.00 0.00 H new ATOM 0 HB THR A 69 -1.764 6.592 -8.180 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.833 5.361 -9.925 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.361 4.165 -7.897 1.00 0.00 H new ATOM 0 HG22 THR A 69 -2.837 4.673 -7.043 1.00 0.00 H new ATOM 0 HG23 THR A 69 -2.959 3.817 -8.599 1.00 0.00 H new