USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=13 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 29 TYR OH : rot -50:sc= 1.26 USER MOD Set 1.2: A 49 GLN :FLIP amide:sc= 1.1 F(o=-2.7,f=2.4) USER MOD Set 2.1: A 22 GLN : amide:sc= -1.97 K(o=-1.4,f=-4.3!) USER MOD Set 2.2: A 65 GLN : amide:sc= 0.596 K(o=-1.4,f=-5.9) USER MOD Single : A 15 TYR OH : rot 152:sc= -0.431 USER MOD Single : A 16 GLN : amide:sc= -4.52! C(o=-4.5!,f=-9.2!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.519 USER MOD Single : A 31 THR OG1 : rot 164:sc= 0.131 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0708 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 36 SER OG : rot 180:sc=0.000851 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 7:sc= -2.71 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ -122:sc= -0.156 (180deg=-2.23!) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= -0.281 (180deg=-0.281) 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 -148:sc= -5.61! (180deg=-7.43!) USER MOD Single : A 64 GLN : amide:sc= -0.0646 X(o=-0.065,f=0) USER MOD Single : A 69 THR OG1 : rot 110:sc= -2.21 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -3.252 -9.717 -5.585 1.00 0.00 N ATOM 164 CA CYS A 11 -3.609 -10.446 -4.372 1.00 0.00 C ATOM 165 C CYS A 11 -2.442 -10.456 -3.386 1.00 0.00 C ATOM 166 O CYS A 11 -1.441 -11.139 -3.593 1.00 0.00 O ATOM 167 CB CYS A 11 -3.983 -11.888 -4.711 1.00 0.00 C ATOM 168 SG CYS A 11 -5.371 -11.903 -5.871 1.00 0.00 S ATOM 0 HA CYS A 11 -4.462 -9.942 -3.917 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.127 -12.403 -5.147 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.250 -12.427 -3.802 1.00 0.00 H new ATOM 173 N CYS A 12 -2.587 -9.692 -2.307 1.00 0.00 N ATOM 174 CA CYS A 12 -1.539 -9.623 -1.293 1.00 0.00 C ATOM 175 C CYS A 12 -1.898 -10.504 -0.100 1.00 0.00 C ATOM 176 O CYS A 12 -3.043 -10.528 0.351 1.00 0.00 O ATOM 177 CB CYS A 12 -1.350 -8.182 -0.812 1.00 0.00 C ATOM 178 SG CYS A 12 0.383 -7.911 -0.366 1.00 0.00 S ATOM 0 H CYS A 12 -3.408 -9.119 -2.113 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.611 -9.977 -1.742 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.647 -7.485 -1.595 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.992 -7.988 0.048 1.00 0.00 H new ATOM 183 N LEU A 13 -0.904 -11.229 0.403 1.00 0.00 N ATOM 184 CA LEU A 13 -1.123 -12.114 1.545 1.00 0.00 C ATOM 185 C LEU A 13 -0.669 -11.444 2.839 1.00 0.00 C ATOM 186 O LEU A 13 -1.236 -11.677 3.906 1.00 0.00 O ATOM 187 CB LEU A 13 -0.348 -13.420 1.364 1.00 0.00 C ATOM 188 CG LEU A 13 -0.966 -14.642 2.049 1.00 0.00 C ATOM 189 CD1 LEU A 13 -1.952 -15.318 1.094 1.00 0.00 C ATOM 190 CD2 LEU A 13 0.140 -15.631 2.421 1.00 0.00 C ATOM 0 H LEU A 13 0.051 -11.223 0.044 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.190 -12.327 1.603 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.259 -13.627 0.298 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.663 -13.281 1.747 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.491 -14.326 2.951 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.392 -16.188 1.581 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.740 -14.614 0.827 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.427 -15.634 0.193 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.299 -16.501 2.909 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.664 -15.947 1.519 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.844 -15.151 3.101 1.00 0.00 H new ATOM 202 N GLY A 14 0.361 -10.610 2.731 1.00 0.00 N ATOM 203 CA GLY A 14 0.886 -9.910 3.901 1.00 0.00 C ATOM 204 C GLY A 14 0.707 -8.403 3.760 1.00 0.00 C ATOM 205 O GLY A 14 0.662 -7.868 2.653 1.00 0.00 O ATOM 0 H GLY A 14 0.844 -10.403 1.857 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.374 -10.259 4.798 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.943 -10.144 4.026 1.00 0.00 H new ATOM 209 N TYR A 15 0.608 -7.725 4.900 1.00 0.00 N ATOM 210 CA TYR A 15 0.436 -6.275 4.904 1.00 0.00 C ATOM 211 C TYR A 15 1.532 -5.615 5.734 1.00 0.00 C ATOM 212 O TYR A 15 2.306 -6.289 6.412 1.00 0.00 O ATOM 213 CB TYR A 15 -0.926 -5.898 5.490 1.00 0.00 C ATOM 214 CG TYR A 15 -2.022 -6.378 4.569 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.488 -5.546 3.546 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.573 -7.653 4.740 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.503 -5.988 2.691 1.00 0.00 C ATOM 218 CE2 TYR A 15 -3.591 -8.096 3.886 1.00 0.00 C ATOM 219 CZ TYR A 15 -4.056 -7.263 2.861 1.00 0.00 C ATOM 220 OH TYR A 15 -5.059 -7.698 2.020 1.00 0.00 O ATOM 0 H TYR A 15 0.643 -8.152 5.826 1.00 0.00 H new ATOM 0 HA TYR A 15 0.496 -5.925 3.873 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -1.045 -6.344 6.477 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.992 -4.818 5.619 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.064 -4.561 3.416 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.213 -8.295 5.530 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.860 -5.346 1.900 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.017 -9.080 4.018 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.031 -8.675 1.956 1.00 0.00 H new ATOM 230 N GLN A 16 1.589 -4.287 5.674 1.00 0.00 N ATOM 231 CA GLN A 16 2.598 -3.549 6.430 1.00 0.00 C ATOM 232 C GLN A 16 2.226 -3.497 7.905 1.00 0.00 C ATOM 233 O GLN A 16 1.195 -2.940 8.283 1.00 0.00 O ATOM 234 CB GLN A 16 2.731 -2.114 5.916 1.00 0.00 C ATOM 235 CG GLN A 16 4.158 -1.614 6.154 1.00 0.00 C ATOM 236 CD GLN A 16 5.116 -2.303 5.185 1.00 0.00 C ATOM 237 OE1 GLN A 16 4.793 -3.341 4.606 1.00 0.00 O ATOM 238 NE2 GLN A 16 6.293 -1.780 4.971 1.00 0.00 N ATOM 0 H GLN A 16 0.959 -3.707 5.119 1.00 0.00 H new ATOM 0 HA GLN A 16 3.546 -4.071 6.301 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.493 -2.074 4.853 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.018 -1.467 6.426 1.00 0.00 H new ATOM 0 HG2 GLN A 16 4.202 -0.534 6.017 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.458 -1.817 7.182 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.564 -0.920 5.449 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.942 -2.231 4.326 1.00 0.00 H new ATOM 247 N LYS A 17 3.084 -4.072 8.738 1.00 0.00 N ATOM 248 CA LYS A 17 2.841 -4.072 10.176 1.00 0.00 C ATOM 249 C LYS A 17 3.209 -2.718 10.794 1.00 0.00 C ATOM 250 O LYS A 17 2.871 -2.442 11.945 1.00 0.00 O ATOM 251 CB LYS A 17 3.659 -5.170 10.857 1.00 0.00 C ATOM 252 CG LYS A 17 3.095 -5.434 12.255 1.00 0.00 C ATOM 253 CD LYS A 17 3.353 -6.891 12.644 1.00 0.00 C ATOM 254 CE LYS A 17 2.398 -7.296 13.769 1.00 0.00 C ATOM 255 NZ LYS A 17 1.129 -7.810 13.181 1.00 0.00 N ATOM 0 H LYS A 17 3.944 -4.539 8.449 1.00 0.00 H new ATOM 0 HA LYS A 17 1.778 -4.258 10.331 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.628 -6.083 10.262 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.705 -4.870 10.926 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.561 -4.765 12.979 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.025 -5.226 12.272 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.210 -7.540 11.780 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.386 -7.015 12.968 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.858 -8.062 14.394 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.193 -6.440 14.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.479 -8.086 13.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.688 -7.066 12.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.333 -8.637 12.585 1.00 0.00 H new ATOM 269 N ARG A 18 3.902 -1.870 10.024 1.00 0.00 N ATOM 270 CA ARG A 18 4.295 -0.557 10.524 1.00 0.00 C ATOM 271 C ARG A 18 3.661 0.545 9.669 1.00 0.00 C ATOM 272 O ARG A 18 3.422 0.348 8.477 1.00 0.00 O ATOM 273 CB ARG A 18 5.817 -0.403 10.488 1.00 0.00 C ATOM 274 CG ARG A 18 6.428 -1.091 11.711 1.00 0.00 C ATOM 275 CD ARG A 18 7.908 -0.720 11.818 1.00 0.00 C ATOM 276 NE ARG A 18 8.613 -1.659 12.694 1.00 0.00 N ATOM 277 CZ ARG A 18 8.873 -2.921 12.323 1.00 0.00 C ATOM 278 NH1 ARG A 18 8.502 -3.376 11.150 1.00 0.00 N ATOM 279 NH2 ARG A 18 9.506 -3.713 13.146 1.00 0.00 N ATOM 0 H ARG A 18 4.196 -2.069 9.068 1.00 0.00 H new ATOM 0 HA ARG A 18 3.948 -0.468 11.553 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.216 -0.842 9.573 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.086 0.653 10.479 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.900 -0.787 12.615 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.318 -2.172 11.626 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.363 -0.727 10.827 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.007 0.293 12.207 1.00 0.00 H new ATOM 0 HE ARG A 18 8.916 -1.343 13.615 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.006 -2.766 10.500 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.710 -4.340 10.888 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.798 -3.370 14.061 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.709 -4.675 12.874 1.00 0.00 H new ATOM 293 N PRO A 19 3.376 1.719 10.258 1.00 0.00 N ATOM 294 CA PRO A 19 2.764 2.834 9.515 1.00 0.00 C ATOM 295 C PRO A 19 3.784 3.656 8.731 1.00 0.00 C ATOM 296 O PRO A 19 4.812 4.074 9.266 1.00 0.00 O ATOM 297 CB PRO A 19 2.140 3.662 10.631 1.00 0.00 C ATOM 298 CG PRO A 19 2.897 3.335 11.912 1.00 0.00 C ATOM 299 CD PRO A 19 3.640 2.015 11.686 1.00 0.00 C ATOM 0 HA PRO A 19 2.058 2.494 8.757 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.208 4.726 10.405 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.081 3.426 10.739 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.599 4.132 12.156 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.208 3.248 12.752 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.707 2.114 11.886 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.265 1.225 12.337 1.00 0.00 H new ATOM 307 N LEU A 20 3.485 3.883 7.455 1.00 0.00 N ATOM 308 CA LEU A 20 4.379 4.658 6.597 1.00 0.00 C ATOM 309 C LEU A 20 3.940 6.128 6.567 1.00 0.00 C ATOM 310 O LEU A 20 2.745 6.418 6.634 1.00 0.00 O ATOM 311 CB LEU A 20 4.374 4.111 5.165 1.00 0.00 C ATOM 312 CG LEU A 20 4.146 2.602 5.032 1.00 0.00 C ATOM 313 CD1 LEU A 20 4.327 2.184 3.571 1.00 0.00 C ATOM 314 CD2 LEU A 20 5.156 1.851 5.903 1.00 0.00 C ATOM 0 H LEU A 20 2.640 3.546 6.995 1.00 0.00 H new ATOM 0 HA LEU A 20 5.386 4.579 7.007 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.598 4.628 4.601 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.327 4.359 4.698 1.00 0.00 H new ATOM 0 HG LEU A 20 3.134 2.361 5.358 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.165 1.110 3.477 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.607 2.716 2.949 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.338 2.428 3.245 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.992 0.778 5.807 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.168 2.094 5.579 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.028 2.146 6.945 1.00 0.00 H new ATOM 326 N PRO A 21 4.888 7.076 6.464 1.00 0.00 N ATOM 327 CA PRO A 21 4.550 8.510 6.427 1.00 0.00 C ATOM 328 C PRO A 21 4.168 8.987 5.028 1.00 0.00 C ATOM 329 O PRO A 21 4.836 8.672 4.045 1.00 0.00 O ATOM 330 CB PRO A 21 5.853 9.162 6.876 1.00 0.00 C ATOM 331 CG PRO A 21 6.976 8.178 6.563 1.00 0.00 C ATOM 332 CD PRO A 21 6.340 6.795 6.382 1.00 0.00 C ATOM 0 HA PRO A 21 3.686 8.751 7.046 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.011 10.106 6.355 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.824 9.387 7.942 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.507 8.477 5.659 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.707 8.161 7.371 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.610 6.350 5.425 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.660 6.100 7.158 1.00 0.00 H new ATOM 340 N GLN A 22 3.093 9.766 4.954 1.00 0.00 N ATOM 341 CA GLN A 22 2.639 10.299 3.672 1.00 0.00 C ATOM 342 C GLN A 22 3.589 11.393 3.160 1.00 0.00 C ATOM 343 O GLN A 22 3.473 11.843 2.021 1.00 0.00 O ATOM 344 CB GLN A 22 1.234 10.886 3.813 1.00 0.00 C ATOM 345 CG GLN A 22 0.585 11.003 2.431 1.00 0.00 C ATOM 346 CD GLN A 22 0.783 12.414 1.888 1.00 0.00 C ATOM 347 OE1 GLN A 22 1.412 12.604 0.848 1.00 0.00 O ATOM 348 NE2 GLN A 22 0.275 13.426 2.536 1.00 0.00 N ATOM 0 H GLN A 22 2.525 10.040 5.756 1.00 0.00 H new ATOM 0 HA GLN A 22 2.627 9.477 2.956 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.627 10.251 4.458 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.284 11.867 4.286 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.025 10.275 1.749 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.479 10.775 2.498 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.247 13.269 3.398 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.400 14.374 2.180 1.00 0.00 H new ATOM 357 N VAL A 23 4.528 11.820 4.015 1.00 0.00 N ATOM 358 CA VAL A 23 5.487 12.860 3.647 1.00 0.00 C ATOM 359 C VAL A 23 6.214 12.521 2.337 1.00 0.00 C ATOM 360 O VAL A 23 6.708 13.411 1.644 1.00 0.00 O ATOM 361 CB VAL A 23 6.510 13.037 4.782 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.300 11.740 4.983 1.00 0.00 C ATOM 363 CG2 VAL A 23 7.478 14.173 4.444 1.00 0.00 C ATOM 0 H VAL A 23 4.641 11.460 4.963 1.00 0.00 H new ATOM 0 HA VAL A 23 4.939 13.789 3.491 1.00 0.00 H new ATOM 0 HB VAL A 23 5.974 13.280 5.700 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.022 11.875 5.789 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.615 10.933 5.241 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.826 11.488 4.062 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.198 14.290 5.254 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.006 13.938 3.520 1.00 0.00 H new ATOM 0 HG23 VAL A 23 6.920 15.101 4.317 1.00 0.00 H new ATOM 373 N LEU A 24 6.286 11.232 2.008 1.00 0.00 N ATOM 374 CA LEU A 24 6.967 10.814 0.780 1.00 0.00 C ATOM 375 C LEU A 24 6.099 9.882 -0.078 1.00 0.00 C ATOM 376 O LEU A 24 6.527 9.439 -1.143 1.00 0.00 O ATOM 377 CB LEU A 24 8.310 10.131 1.111 1.00 0.00 C ATOM 378 CG LEU A 24 8.267 8.654 1.557 1.00 0.00 C ATOM 379 CD1 LEU A 24 7.099 8.412 2.517 1.00 0.00 C ATOM 380 CD2 LEU A 24 8.117 7.749 0.332 1.00 0.00 C ATOM 0 H LEU A 24 5.890 10.471 2.561 1.00 0.00 H new ATOM 0 HA LEU A 24 7.155 11.716 0.197 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.948 10.198 0.230 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.795 10.707 1.900 1.00 0.00 H new ATOM 0 HG LEU A 24 9.198 8.422 2.074 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.087 7.365 2.819 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.216 9.042 3.398 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.161 8.656 2.018 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.087 6.707 0.651 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.193 7.995 -0.191 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.964 7.899 -0.337 1.00 0.00 H new ATOM 392 N LEU A 25 4.880 9.589 0.379 1.00 0.00 N ATOM 393 CA LEU A 25 3.990 8.717 -0.381 1.00 0.00 C ATOM 394 C LEU A 25 3.421 9.462 -1.586 1.00 0.00 C ATOM 395 O LEU A 25 3.572 10.678 -1.706 1.00 0.00 O ATOM 396 CB LEU A 25 2.840 8.237 0.504 1.00 0.00 C ATOM 397 CG LEU A 25 2.308 6.835 0.197 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.462 5.822 0.202 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.281 6.451 1.265 1.00 0.00 C ATOM 0 H LEU A 25 4.494 9.937 1.256 1.00 0.00 H new ATOM 0 HA LEU A 25 4.564 7.857 -0.727 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.170 8.261 1.542 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.017 8.946 0.415 1.00 0.00 H new ATOM 0 HG LEU A 25 1.840 6.829 -0.788 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.074 4.827 -0.017 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.194 6.101 -0.556 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.938 5.818 1.183 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.895 5.453 1.056 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.756 6.458 2.246 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.460 7.167 1.254 1.00 0.00 H new ATOM 411 N SER A 26 2.765 8.722 -2.474 1.00 0.00 N ATOM 412 CA SER A 26 2.176 9.327 -3.667 1.00 0.00 C ATOM 413 C SER A 26 0.680 9.035 -3.733 1.00 0.00 C ATOM 414 O SER A 26 -0.149 9.943 -3.676 1.00 0.00 O ATOM 415 CB SER A 26 2.846 8.781 -4.928 1.00 0.00 C ATOM 416 OG SER A 26 2.823 9.779 -5.940 1.00 0.00 O ATOM 0 H SER A 26 2.628 7.714 -2.394 1.00 0.00 H new ATOM 0 HA SER A 26 2.332 10.404 -3.609 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.874 8.490 -4.711 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.327 7.886 -5.271 1.00 0.00 H new ATOM 0 HG SER A 26 3.253 9.434 -6.750 1.00 0.00 H new ATOM 422 N SER A 27 0.345 7.754 -3.857 1.00 0.00 N ATOM 423 CA SER A 27 -1.055 7.343 -3.934 1.00 0.00 C ATOM 424 C SER A 27 -1.192 5.870 -3.551 1.00 0.00 C ATOM 425 O SER A 27 -0.264 5.270 -3.007 1.00 0.00 O ATOM 426 CB SER A 27 -1.597 7.553 -5.350 1.00 0.00 C ATOM 427 OG SER A 27 -0.836 8.558 -6.006 1.00 0.00 O ATOM 0 H SER A 27 1.017 6.988 -3.906 1.00 0.00 H new ATOM 0 HA SER A 27 -1.631 7.953 -3.238 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.547 6.620 -5.912 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.646 7.845 -5.309 1.00 0.00 H new ATOM 0 HG SER A 27 -1.183 8.691 -6.913 1.00 0.00 H new ATOM 433 N TRP A 28 -2.356 5.292 -3.841 1.00 0.00 N ATOM 434 CA TRP A 28 -2.597 3.885 -3.519 1.00 0.00 C ATOM 435 C TRP A 28 -3.494 3.241 -4.567 1.00 0.00 C ATOM 436 O TRP A 28 -4.516 3.806 -4.961 1.00 0.00 O ATOM 437 CB TRP A 28 -3.266 3.741 -2.146 1.00 0.00 C ATOM 438 CG TRP A 28 -4.426 4.685 -2.038 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.331 5.985 -1.674 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.841 4.431 -2.284 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.596 6.546 -1.682 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.559 5.628 -2.051 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.566 3.292 -2.684 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.945 5.691 -2.208 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.960 3.354 -2.843 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.648 4.551 -2.605 1.00 0.00 C ATOM 0 H TRP A 28 -3.138 5.767 -4.292 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.629 3.385 -3.504 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.607 2.715 -2.004 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.543 3.948 -1.357 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.417 6.501 -1.419 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.793 7.518 -1.444 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.046 2.364 -2.870 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.471 6.616 -2.023 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.505 2.474 -3.151 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.720 4.592 -2.728 1.00 0.00 H new ATOM 457 N TYR A 29 -3.110 2.044 -5.007 1.00 0.00 N ATOM 458 CA TYR A 29 -3.903 1.328 -6.005 1.00 0.00 C ATOM 459 C TYR A 29 -4.479 0.037 -5.392 1.00 0.00 C ATOM 460 O TYR A 29 -3.735 -0.759 -4.821 1.00 0.00 O ATOM 461 CB TYR A 29 -3.059 1.005 -7.256 1.00 0.00 C ATOM 462 CG TYR A 29 -2.029 -0.076 -6.980 1.00 0.00 C ATOM 463 CD1 TYR A 29 -0.794 0.251 -6.405 1.00 0.00 C ATOM 464 CD2 TYR A 29 -2.310 -1.404 -7.324 1.00 0.00 C ATOM 465 CE1 TYR A 29 0.156 -0.749 -6.173 1.00 0.00 C ATOM 466 CE2 TYR A 29 -1.358 -2.404 -7.093 1.00 0.00 C ATOM 467 CZ TYR A 29 -0.126 -2.078 -6.518 1.00 0.00 C ATOM 468 OH TYR A 29 0.813 -3.063 -6.291 1.00 0.00 O ATOM 0 H TYR A 29 -2.270 1.556 -4.695 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.727 1.970 -6.316 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.716 0.683 -8.064 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.554 1.909 -7.597 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.576 1.275 -6.141 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.262 -1.657 -7.768 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.107 -0.497 -5.728 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.575 -3.428 -7.359 1.00 0.00 H new ATOM 0 HH TYR A 29 1.678 -2.780 -6.654 1.00 0.00 H new ATOM 478 N PRO A 30 -5.806 -0.188 -5.483 1.00 0.00 N ATOM 479 CA PRO A 30 -6.425 -1.395 -4.904 1.00 0.00 C ATOM 480 C PRO A 30 -6.304 -2.617 -5.809 1.00 0.00 C ATOM 481 O PRO A 30 -6.718 -2.597 -6.969 1.00 0.00 O ATOM 482 CB PRO A 30 -7.882 -0.974 -4.758 1.00 0.00 C ATOM 483 CG PRO A 30 -8.130 0.143 -5.764 1.00 0.00 C ATOM 484 CD PRO A 30 -6.766 0.720 -6.155 1.00 0.00 C ATOM 0 HA PRO A 30 -5.947 -1.702 -3.974 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.547 -1.817 -4.947 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.084 -0.630 -3.743 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.650 -0.240 -6.642 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -8.764 0.916 -5.330 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.626 0.725 -7.236 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.652 1.749 -5.815 1.00 0.00 H new ATOM 492 N THR A 31 -5.740 -3.687 -5.257 1.00 0.00 N ATOM 493 CA THR A 31 -5.573 -4.926 -6.009 1.00 0.00 C ATOM 494 C THR A 31 -6.940 -5.489 -6.393 1.00 0.00 C ATOM 495 O THR A 31 -7.978 -4.932 -6.034 1.00 0.00 O ATOM 496 CB THR A 31 -4.806 -5.961 -5.175 1.00 0.00 C ATOM 497 OG1 THR A 31 -4.814 -7.218 -5.838 1.00 0.00 O ATOM 498 CG2 THR A 31 -5.461 -6.101 -3.800 1.00 0.00 C ATOM 0 H THR A 31 -5.393 -3.722 -4.298 1.00 0.00 H new ATOM 0 HA THR A 31 -5.003 -4.709 -6.912 1.00 0.00 H new ATOM 0 HB THR A 31 -3.775 -5.628 -5.053 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.122 -7.795 -5.453 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.914 -6.837 -3.210 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.442 -5.139 -3.288 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.494 -6.428 -3.921 1.00 0.00 H new ATOM 506 N SER A 32 -6.929 -6.597 -7.128 1.00 0.00 N ATOM 507 CA SER A 32 -8.175 -7.229 -7.560 1.00 0.00 C ATOM 508 C SER A 32 -9.015 -7.639 -6.353 1.00 0.00 C ATOM 509 O SER A 32 -8.486 -7.937 -5.282 1.00 0.00 O ATOM 510 CB SER A 32 -7.879 -8.471 -8.403 1.00 0.00 C ATOM 511 OG SER A 32 -6.616 -8.318 -9.037 1.00 0.00 O ATOM 0 H SER A 32 -6.081 -7.073 -7.435 1.00 0.00 H new ATOM 0 HA SER A 32 -8.728 -6.505 -8.158 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.877 -9.360 -7.773 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.660 -8.612 -9.151 1.00 0.00 H new ATOM 0 HG SER A 32 -6.422 -9.113 -9.577 1.00 0.00 H new ATOM 517 N GLN A 33 -10.332 -7.649 -6.539 1.00 0.00 N ATOM 518 CA GLN A 33 -11.240 -8.024 -5.457 1.00 0.00 C ATOM 519 C GLN A 33 -11.631 -9.499 -5.553 1.00 0.00 C ATOM 520 O GLN A 33 -12.659 -9.914 -5.018 1.00 0.00 O ATOM 521 CB GLN A 33 -12.510 -7.171 -5.508 1.00 0.00 C ATOM 522 CG GLN A 33 -13.062 -6.992 -4.092 1.00 0.00 C ATOM 523 CD GLN A 33 -14.238 -6.022 -4.123 1.00 0.00 C ATOM 524 OE1 GLN A 33 -15.030 -6.027 -5.066 1.00 0.00 O ATOM 525 NE2 GLN A 33 -14.402 -5.182 -3.138 1.00 0.00 N ATOM 0 H GLN A 33 -10.791 -7.405 -7.417 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.718 -7.854 -4.516 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.290 -6.199 -5.950 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -13.256 -7.648 -6.143 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -13.381 -7.954 -3.690 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -12.282 -6.613 -3.431 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -13.746 -5.178 -2.357 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -15.186 -4.530 -3.149 1.00 0.00 H new ATOM 534 N LEU A 34 -10.803 -10.290 -6.234 1.00 0.00 N ATOM 535 CA LEU A 34 -11.078 -11.717 -6.384 1.00 0.00 C ATOM 536 C LEU A 34 -9.990 -12.534 -5.693 1.00 0.00 C ATOM 537 O LEU A 34 -9.635 -13.626 -6.139 1.00 0.00 O ATOM 538 CB LEU A 34 -11.129 -12.111 -7.866 1.00 0.00 C ATOM 539 CG LEU A 34 -11.976 -11.206 -8.776 1.00 0.00 C ATOM 540 CD1 LEU A 34 -13.342 -10.943 -8.136 1.00 0.00 C ATOM 541 CD2 LEU A 34 -11.252 -9.875 -8.996 1.00 0.00 C ATOM 0 H LEU A 34 -9.946 -9.971 -6.686 1.00 0.00 H new ATOM 0 HA LEU A 34 -12.046 -11.923 -5.926 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -10.110 -12.129 -8.252 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -11.515 -13.128 -7.938 1.00 0.00 H new ATOM 0 HG LEU A 34 -12.121 -11.706 -9.733 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -13.933 -10.301 -8.790 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.863 -11.889 -7.989 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -13.204 -10.451 -7.173 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -11.854 -9.235 -9.641 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -11.099 -9.381 -8.036 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -10.287 -10.059 -9.467 1.00 0.00 H new ATOM 553 N CYS A 35 -9.463 -11.989 -4.600 1.00 0.00 N ATOM 554 CA CYS A 35 -8.408 -12.670 -3.851 1.00 0.00 C ATOM 555 C CYS A 35 -8.973 -13.239 -2.553 1.00 0.00 C ATOM 556 O CYS A 35 -10.031 -12.820 -2.084 1.00 0.00 O ATOM 557 CB CYS A 35 -7.262 -11.704 -3.511 1.00 0.00 C ATOM 558 SG CYS A 35 -6.776 -10.758 -4.980 1.00 0.00 S ATOM 0 H CYS A 35 -9.745 -11.087 -4.215 1.00 0.00 H new ATOM 0 HA CYS A 35 -8.022 -13.475 -4.476 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.575 -11.023 -2.719 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.407 -12.263 -3.131 1.00 0.00 H new ATOM 563 N SER A 36 -8.255 -14.199 -1.974 1.00 0.00 N ATOM 564 CA SER A 36 -8.696 -14.817 -0.724 1.00 0.00 C ATOM 565 C SER A 36 -8.761 -13.773 0.387 1.00 0.00 C ATOM 566 O SER A 36 -9.620 -13.829 1.265 1.00 0.00 O ATOM 567 CB SER A 36 -7.734 -15.930 -0.308 1.00 0.00 C ATOM 568 OG SER A 36 -7.454 -16.753 -1.432 1.00 0.00 O ATOM 0 H SER A 36 -7.377 -14.563 -2.344 1.00 0.00 H new ATOM 0 HA SER A 36 -9.687 -15.240 -0.886 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.811 -15.501 0.082 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.173 -16.525 0.493 1.00 0.00 H new ATOM 0 HG SER A 36 -6.836 -17.467 -1.169 1.00 0.00 H new ATOM 574 N LYS A 37 -7.839 -12.818 0.329 1.00 0.00 N ATOM 575 CA LYS A 37 -7.787 -11.751 1.326 1.00 0.00 C ATOM 576 C LYS A 37 -6.998 -10.558 0.770 1.00 0.00 C ATOM 577 O LYS A 37 -5.869 -10.300 1.190 1.00 0.00 O ATOM 578 CB LYS A 37 -7.124 -12.248 2.615 1.00 0.00 C ATOM 579 CG LYS A 37 -5.775 -12.893 2.284 1.00 0.00 C ATOM 580 CD LYS A 37 -4.779 -12.601 3.408 1.00 0.00 C ATOM 581 CE LYS A 37 -3.843 -13.798 3.587 1.00 0.00 C ATOM 582 NZ LYS A 37 -4.525 -14.844 4.401 1.00 0.00 N ATOM 0 H LYS A 37 -7.121 -12.759 -0.393 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.807 -11.441 1.554 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.981 -11.417 3.306 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.771 -12.970 3.114 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.895 -13.969 2.161 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.397 -12.504 1.339 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -4.202 -11.707 3.173 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.312 -12.401 4.337 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.564 -14.203 2.615 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -2.922 -13.483 4.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.889 -15.658 4.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.770 -14.453 5.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.392 -15.151 3.915 1.00 0.00 H new ATOM 596 N PRO A 38 -7.577 -9.818 -0.192 1.00 0.00 N ATOM 597 CA PRO A 38 -6.897 -8.660 -0.798 1.00 0.00 C ATOM 598 C PRO A 38 -7.023 -7.387 0.035 1.00 0.00 C ATOM 599 O PRO A 38 -7.582 -7.392 1.133 1.00 0.00 O ATOM 600 CB PRO A 38 -7.636 -8.507 -2.122 1.00 0.00 C ATOM 601 CG PRO A 38 -9.012 -9.140 -1.943 1.00 0.00 C ATOM 602 CD PRO A 38 -8.932 -10.078 -0.734 1.00 0.00 C ATOM 0 HA PRO A 38 -5.822 -8.815 -0.890 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -7.728 -7.455 -2.392 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -7.089 -8.996 -2.928 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -9.770 -8.373 -1.784 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.300 -9.691 -2.838 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.708 -9.857 -0.001 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.056 -11.121 -1.025 1.00 0.00 H new ATOM 610 N GLY A 39 -6.494 -6.297 -0.510 1.00 0.00 N ATOM 611 CA GLY A 39 -6.541 -5.006 0.169 1.00 0.00 C ATOM 612 C GLY A 39 -6.148 -3.893 -0.795 1.00 0.00 C ATOM 613 O GLY A 39 -6.755 -3.730 -1.854 1.00 0.00 O ATOM 0 H GLY A 39 -6.029 -6.281 -1.418 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.544 -4.826 0.555 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.866 -5.012 1.025 1.00 0.00 H new ATOM 617 N VAL A 40 -5.121 -3.135 -0.425 1.00 0.00 N ATOM 618 CA VAL A 40 -4.652 -2.047 -1.279 1.00 0.00 C ATOM 619 C VAL A 40 -3.165 -1.795 -1.054 1.00 0.00 C ATOM 620 O VAL A 40 -2.682 -1.809 0.078 1.00 0.00 O ATOM 621 CB VAL A 40 -5.419 -0.752 -0.991 1.00 0.00 C ATOM 622 CG1 VAL A 40 -5.043 0.310 -2.025 1.00 0.00 C ATOM 623 CG2 VAL A 40 -6.922 -1.016 -1.065 1.00 0.00 C ATOM 0 H VAL A 40 -4.604 -3.250 0.446 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.825 -2.345 -2.313 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.159 -0.398 0.007 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.590 1.230 -1.817 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.972 0.505 -1.973 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.299 -0.047 -3.023 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.464 -0.093 -0.860 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.180 -1.374 -2.062 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -7.196 -1.770 -0.327 1.00 0.00 H new ATOM 633 N ILE A 41 -2.451 -1.554 -2.146 1.00 0.00 N ATOM 634 CA ILE A 41 -1.020 -1.287 -2.069 1.00 0.00 C ATOM 635 C ILE A 41 -0.770 0.222 -2.162 1.00 0.00 C ATOM 636 O ILE A 41 -1.564 0.964 -2.741 1.00 0.00 O ATOM 637 CB ILE A 41 -0.290 -2.026 -3.205 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.344 -3.530 -2.932 1.00 0.00 C ATOM 639 CG2 ILE A 41 1.179 -1.590 -3.298 1.00 0.00 C ATOM 640 CD1 ILE A 41 -1.733 -4.066 -3.282 1.00 0.00 C ATOM 0 H ILE A 41 -2.836 -1.538 -3.090 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.634 -1.647 -1.115 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.782 -1.785 -4.147 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.415 -4.044 -3.522 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.120 -3.728 -1.884 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.668 -2.129 -4.109 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.229 -0.519 -3.492 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.685 -1.812 -2.358 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.769 -5.138 -3.087 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.482 -3.561 -2.673 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -1.939 -3.882 -4.336 1.00 0.00 H new ATOM 652 N PHE A 42 0.345 0.659 -1.584 1.00 0.00 N ATOM 653 CA PHE A 42 0.700 2.075 -1.602 1.00 0.00 C ATOM 654 C PHE A 42 1.983 2.289 -2.396 1.00 0.00 C ATOM 655 O PHE A 42 3.022 1.708 -2.088 1.00 0.00 O ATOM 656 CB PHE A 42 0.916 2.593 -0.179 1.00 0.00 C ATOM 657 CG PHE A 42 -0.417 2.838 0.480 1.00 0.00 C ATOM 658 CD1 PHE A 42 -1.125 1.771 1.044 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.943 4.133 0.530 1.00 0.00 C ATOM 660 CE1 PHE A 42 -2.363 2.000 1.658 1.00 0.00 C ATOM 661 CE2 PHE A 42 -2.180 4.362 1.144 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.890 3.295 1.708 1.00 0.00 C ATOM 0 H PHE A 42 1.014 0.059 -1.101 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.121 2.619 -2.069 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.491 1.869 0.399 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.496 3.515 -0.202 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.717 0.772 1.006 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.395 4.956 0.095 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.911 1.177 2.093 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.587 5.362 1.183 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.844 3.472 2.182 1.00 0.00 H new ATOM 672 N LEU A 43 1.902 3.132 -3.421 1.00 0.00 N ATOM 673 CA LEU A 43 3.071 3.417 -4.250 1.00 0.00 C ATOM 674 C LEU A 43 3.718 4.726 -3.812 1.00 0.00 C ATOM 675 O LEU A 43 3.214 5.811 -4.105 1.00 0.00 O ATOM 676 CB LEU A 43 2.692 3.519 -5.739 1.00 0.00 C ATOM 677 CG LEU A 43 1.397 2.802 -6.151 1.00 0.00 C ATOM 678 CD1 LEU A 43 0.234 3.796 -6.136 1.00 0.00 C ATOM 679 CD2 LEU A 43 1.554 2.228 -7.562 1.00 0.00 C ATOM 0 H LEU A 43 1.052 3.624 -3.696 1.00 0.00 H new ATOM 0 HA LEU A 43 3.773 2.593 -4.123 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.600 4.573 -5.999 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.513 3.115 -6.332 1.00 0.00 H new ATOM 0 HG LEU A 43 1.195 1.993 -5.449 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.684 3.286 -6.428 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.118 4.205 -5.132 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.438 4.606 -6.837 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.635 1.720 -7.852 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.759 3.037 -8.263 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.381 1.518 -7.576 1.00 0.00 H new ATOM 691 N THR A 44 4.843 4.620 -3.111 1.00 0.00 N ATOM 692 CA THR A 44 5.544 5.810 -2.647 1.00 0.00 C ATOM 693 C THR A 44 6.045 6.618 -3.839 1.00 0.00 C ATOM 694 O THR A 44 5.971 6.171 -4.983 1.00 0.00 O ATOM 695 CB THR A 44 6.737 5.419 -1.770 1.00 0.00 C ATOM 696 OG1 THR A 44 7.562 4.496 -2.472 1.00 0.00 O ATOM 697 CG2 THR A 44 6.236 4.769 -0.480 1.00 0.00 C ATOM 0 H THR A 44 5.283 3.736 -2.855 1.00 0.00 H new ATOM 0 HA THR A 44 4.849 6.412 -2.062 1.00 0.00 H new ATOM 0 HB THR A 44 7.312 6.312 -1.527 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.241 4.405 -3.393 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.087 4.492 0.142 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.605 5.474 0.061 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.658 3.877 -0.723 1.00 0.00 H new ATOM 705 N LYS A 45 6.561 7.812 -3.561 1.00 0.00 N ATOM 706 CA LYS A 45 7.077 8.669 -4.625 1.00 0.00 C ATOM 707 C LYS A 45 8.247 7.988 -5.327 1.00 0.00 C ATOM 708 O LYS A 45 8.227 7.775 -6.539 1.00 0.00 O ATOM 709 CB LYS A 45 7.547 10.009 -4.054 1.00 0.00 C ATOM 710 CG LYS A 45 6.332 10.881 -3.734 1.00 0.00 C ATOM 711 CD LYS A 45 6.657 11.794 -2.550 1.00 0.00 C ATOM 712 CE LYS A 45 7.158 13.144 -3.067 1.00 0.00 C ATOM 713 NZ LYS A 45 6.753 14.220 -2.119 1.00 0.00 N ATOM 0 H LYS A 45 6.633 8.204 -2.622 1.00 0.00 H new ATOM 0 HA LYS A 45 6.273 8.845 -5.340 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.138 9.845 -3.153 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.193 10.516 -4.771 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.061 11.479 -4.604 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.473 10.253 -3.498 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.770 11.936 -1.933 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.415 11.331 -1.918 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.243 13.126 -3.171 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.746 13.342 -4.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.093 15.138 -2.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.716 14.242 -2.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.167 14.032 -1.183 1.00 0.00 H new ATOM 727 N ARG A 46 9.268 7.649 -4.545 1.00 0.00 N ATOM 728 CA ARG A 46 10.452 6.991 -5.092 1.00 0.00 C ATOM 729 C ARG A 46 10.829 5.736 -4.289 1.00 0.00 C ATOM 730 O ARG A 46 11.817 5.072 -4.601 1.00 0.00 O ATOM 731 CB ARG A 46 11.639 7.950 -5.070 1.00 0.00 C ATOM 732 CG ARG A 46 12.797 7.353 -5.872 1.00 0.00 C ATOM 733 CD ARG A 46 13.685 8.479 -6.404 1.00 0.00 C ATOM 734 NE ARG A 46 14.639 7.962 -7.389 1.00 0.00 N ATOM 735 CZ ARG A 46 15.658 8.702 -7.849 1.00 0.00 C ATOM 736 NH1 ARG A 46 15.848 9.933 -7.435 1.00 0.00 N ATOM 737 NH2 ARG A 46 16.476 8.188 -8.726 1.00 0.00 N ATOM 0 H ARG A 46 9.301 7.817 -3.539 1.00 0.00 H new ATOM 0 HA ARG A 46 10.214 6.697 -6.114 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.350 8.912 -5.492 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.952 8.134 -4.042 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.381 6.682 -5.242 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.411 6.758 -6.700 1.00 0.00 H new ATOM 0 HD2 ARG A 46 13.067 9.252 -6.860 1.00 0.00 H new ATOM 0 HD3 ARG A 46 14.223 8.946 -5.579 1.00 0.00 H new ATOM 0 HE ARG A 46 14.524 7.010 -7.735 1.00 0.00 H new ATOM 0 HH11 ARG A 46 15.214 10.344 -6.750 1.00 0.00 H new ATOM 0 HH12 ARG A 46 16.630 10.478 -7.798 1.00 0.00 H new ATOM 0 HH21 ARG A 46 16.337 7.232 -9.055 1.00 0.00 H new ATOM 0 HH22 ARG A 46 17.255 8.742 -9.083 1.00 0.00 H new ATOM 751 N GLY A 47 10.051 5.420 -3.252 1.00 0.00 N ATOM 752 CA GLY A 47 10.343 4.252 -2.430 1.00 0.00 C ATOM 753 C GLY A 47 9.949 2.962 -3.139 1.00 0.00 C ATOM 754 O GLY A 47 10.565 2.564 -4.128 1.00 0.00 O ATOM 0 H GLY A 47 9.227 5.949 -2.967 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.407 4.229 -2.193 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.807 4.328 -1.484 1.00 0.00 H new ATOM 758 N ARG A 48 8.918 2.310 -2.612 1.00 0.00 N ATOM 759 CA ARG A 48 8.442 1.054 -3.187 1.00 0.00 C ATOM 760 C ARG A 48 6.954 0.865 -2.903 1.00 0.00 C ATOM 761 O ARG A 48 6.290 1.756 -2.373 1.00 0.00 O ATOM 762 CB ARG A 48 9.226 -0.127 -2.598 1.00 0.00 C ATOM 763 CG ARG A 48 10.341 -0.540 -3.564 1.00 0.00 C ATOM 764 CD ARG A 48 11.655 0.125 -3.147 1.00 0.00 C ATOM 765 NE ARG A 48 12.464 0.455 -4.322 1.00 0.00 N ATOM 766 CZ ARG A 48 13.137 -0.480 -5.010 1.00 0.00 C ATOM 767 NH1 ARG A 48 13.100 -1.742 -4.657 1.00 0.00 N ATOM 768 NH2 ARG A 48 13.840 -0.125 -6.050 1.00 0.00 N ATOM 0 H ARG A 48 8.398 2.626 -1.793 1.00 0.00 H new ATOM 0 HA ARG A 48 8.597 1.092 -4.265 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.652 0.151 -1.634 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.556 -0.968 -2.420 1.00 0.00 H new ATOM 0 HG2 ARG A 48 10.454 -1.624 -3.562 1.00 0.00 H new ATOM 0 HG3 ARG A 48 10.081 -0.248 -4.581 1.00 0.00 H new ATOM 0 HD2 ARG A 48 11.445 1.031 -2.578 1.00 0.00 H new ATOM 0 HD3 ARG A 48 12.214 -0.542 -2.490 1.00 0.00 H new ATOM 0 HE ARG A 48 12.518 1.427 -4.627 1.00 0.00 H new ATOM 0 HH11 ARG A 48 12.552 -2.029 -3.846 1.00 0.00 H new ATOM 0 HH12 ARG A 48 13.619 -2.437 -5.194 1.00 0.00 H new ATOM 0 HH21 ARG A 48 13.874 0.855 -6.332 1.00 0.00 H new ATOM 0 HH22 ARG A 48 14.356 -0.827 -6.581 1.00 0.00 H new ATOM 782 N GLN A 49 6.440 -0.313 -3.255 1.00 0.00 N ATOM 783 CA GLN A 49 5.032 -0.620 -3.025 1.00 0.00 C ATOM 784 C GLN A 49 4.857 -1.309 -1.674 1.00 0.00 C ATOM 785 O GLN A 49 5.734 -2.043 -1.219 1.00 0.00 O ATOM 786 CB GLN A 49 4.497 -1.536 -4.126 1.00 0.00 C ATOM 787 CG GLN A 49 3.941 -0.689 -5.271 1.00 0.00 C ATOM 788 CD GLN A 49 3.839 -1.540 -6.532 1.00 0.00 C ATOM 789 OE1 GLN A 49 3.387 -2.761 -6.446 1.00 0.00 O flip ATOM 790 NE2 GLN A 49 4.180 -1.086 -7.625 1.00 0.00 N flip ATOM 0 H GLN A 49 6.973 -1.063 -3.696 1.00 0.00 H new ATOM 0 HA GLN A 49 4.474 0.316 -3.033 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.293 -2.184 -4.493 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.717 -2.184 -3.727 1.00 0.00 H new ATOM 0 HG2 GLN A 49 2.960 -0.297 -5.004 1.00 0.00 H new ATOM 0 HG3 GLN A 49 4.589 0.169 -5.450 1.00 0.00 H new ATOM 0 HE21 GLN A 49 4.533 -0.132 -7.693 1.00 0.00 H new ATOM 0 HE22 GLN A 49 4.109 -1.664 -8.462 1.00 0.00 H new ATOM 799 N VAL A 50 3.716 -1.063 -1.035 1.00 0.00 N ATOM 800 CA VAL A 50 3.441 -1.665 0.269 1.00 0.00 C ATOM 801 C VAL A 50 1.958 -2.011 0.398 1.00 0.00 C ATOM 802 O VAL A 50 1.089 -1.169 0.177 1.00 0.00 O ATOM 803 CB VAL A 50 3.829 -0.700 1.398 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.576 -1.351 2.760 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.311 -0.355 1.289 1.00 0.00 C ATOM 0 H VAL A 50 2.975 -0.459 -1.392 1.00 0.00 H new ATOM 0 HA VAL A 50 4.034 -2.576 0.349 1.00 0.00 H new ATOM 0 HB VAL A 50 3.225 0.203 1.308 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.855 -0.657 3.553 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.519 -1.602 2.853 1.00 0.00 H new ATOM 0 HG13 VAL A 50 4.173 -2.259 2.846 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.585 0.330 2.091 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.904 -1.266 1.372 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.505 0.118 0.326 1.00 0.00 H new ATOM 815 N CYS A 51 1.688 -3.255 0.780 1.00 0.00 N ATOM 816 CA CYS A 51 0.312 -3.705 0.962 1.00 0.00 C ATOM 817 C CYS A 51 -0.246 -3.138 2.262 1.00 0.00 C ATOM 818 O CYS A 51 0.426 -3.143 3.292 1.00 0.00 O ATOM 819 CB CYS A 51 0.250 -5.233 1.025 1.00 0.00 C ATOM 820 SG CYS A 51 0.649 -5.923 -0.600 1.00 0.00 S ATOM 0 H CYS A 51 2.397 -3.964 0.968 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.278 -3.355 0.115 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.951 -5.605 1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.745 -5.554 1.334 1.00 0.00 H new ATOM 825 N ALA A 52 -1.479 -2.644 2.208 1.00 0.00 N ATOM 826 CA ALA A 52 -2.101 -2.073 3.398 1.00 0.00 C ATOM 827 C ALA A 52 -3.618 -2.207 3.329 1.00 0.00 C ATOM 828 O ALA A 52 -4.241 -1.889 2.317 1.00 0.00 O ATOM 829 CB ALA A 52 -1.732 -0.595 3.531 1.00 0.00 C ATOM 0 H ALA A 52 -2.059 -2.627 1.369 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.733 -2.620 4.266 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.203 -0.181 4.423 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.650 -0.496 3.613 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.080 -0.052 2.652 1.00 0.00 H new ATOM 835 N ASP A 53 -4.203 -2.678 4.427 1.00 0.00 N ATOM 836 CA ASP A 53 -5.651 -2.848 4.492 1.00 0.00 C ATOM 837 C ASP A 53 -6.303 -1.585 5.044 1.00 0.00 C ATOM 838 O ASP A 53 -5.809 -0.979 5.994 1.00 0.00 O ATOM 839 CB ASP A 53 -6.013 -4.032 5.391 1.00 0.00 C ATOM 840 CG ASP A 53 -5.693 -5.336 4.669 1.00 0.00 C ATOM 841 OD1 ASP A 53 -6.087 -5.467 3.523 1.00 0.00 O ATOM 842 OD2 ASP A 53 -5.057 -6.184 5.274 1.00 0.00 O ATOM 0 H ASP A 53 -3.703 -2.946 5.275 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.017 -3.039 3.483 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.456 -3.976 6.326 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.072 -3.997 5.648 1.00 0.00 H new ATOM 847 N LYS A 54 -7.419 -1.195 4.435 1.00 0.00 N ATOM 848 CA LYS A 54 -8.136 0.003 4.870 1.00 0.00 C ATOM 849 C LYS A 54 -8.565 -0.120 6.333 1.00 0.00 C ATOM 850 O LYS A 54 -8.719 0.881 7.032 1.00 0.00 O ATOM 851 CB LYS A 54 -9.378 0.225 4.005 1.00 0.00 C ATOM 852 CG LYS A 54 -9.806 1.692 4.087 1.00 0.00 C ATOM 853 CD LYS A 54 -10.790 1.876 5.247 1.00 0.00 C ATOM 854 CE LYS A 54 -11.863 2.894 4.854 1.00 0.00 C ATOM 855 NZ LYS A 54 -11.241 4.240 4.698 1.00 0.00 N ATOM 0 H LYS A 54 -7.844 -1.684 3.647 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.459 0.851 4.765 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -9.166 -0.045 2.970 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -10.189 -0.420 4.343 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -8.933 2.328 4.233 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.271 1.999 3.150 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.254 0.922 5.498 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -10.260 2.217 6.136 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -12.341 2.593 3.922 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -12.643 2.928 5.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -11.703 4.913 5.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -10.228 4.183 4.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -11.358 4.565 3.717 1.00 0.00 H new ATOM 869 N SER A 55 -8.757 -1.359 6.788 1.00 0.00 N ATOM 870 CA SER A 55 -9.168 -1.600 8.171 1.00 0.00 C ATOM 871 C SER A 55 -8.168 -0.984 9.152 1.00 0.00 C ATOM 872 O SER A 55 -8.527 -0.597 10.264 1.00 0.00 O ATOM 873 CB SER A 55 -9.275 -3.102 8.439 1.00 0.00 C ATOM 874 OG SER A 55 -10.627 -3.511 8.281 1.00 0.00 O ATOM 0 H SER A 55 -8.636 -2.202 6.226 1.00 0.00 H new ATOM 0 HA SER A 55 -10.142 -1.133 8.317 1.00 0.00 H new ATOM 0 HB2 SER A 55 -8.633 -3.653 7.751 1.00 0.00 H new ATOM 0 HB3 SER A 55 -8.930 -3.329 9.448 1.00 0.00 H new ATOM 0 HG SER A 55 -10.699 -4.474 8.450 1.00 0.00 H new ATOM 880 N LYS A 56 -6.909 -0.895 8.725 1.00 0.00 N ATOM 881 CA LYS A 56 -5.866 -0.321 9.572 1.00 0.00 C ATOM 882 C LYS A 56 -6.193 1.130 9.911 1.00 0.00 C ATOM 883 O LYS A 56 -7.240 1.652 9.529 1.00 0.00 O ATOM 884 CB LYS A 56 -4.511 -0.376 8.862 1.00 0.00 C ATOM 885 CG LYS A 56 -3.840 -1.721 9.146 1.00 0.00 C ATOM 886 CD LYS A 56 -3.074 -1.641 10.468 1.00 0.00 C ATOM 887 CE LYS A 56 -2.309 -2.947 10.694 1.00 0.00 C ATOM 888 NZ LYS A 56 -0.979 -2.866 10.026 1.00 0.00 N ATOM 0 H LYS A 56 -6.590 -1.209 7.809 1.00 0.00 H new ATOM 0 HA LYS A 56 -5.818 -0.905 10.491 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.646 -0.244 7.788 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.875 0.440 9.206 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -4.590 -2.510 9.195 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -3.160 -1.978 8.334 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.381 -0.800 10.449 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.766 -1.465 11.292 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -2.181 -3.126 11.762 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -2.877 -3.787 10.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -0.459 -3.753 10.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.112 -2.714 9.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -0.437 -2.074 10.426 1.00 0.00 H new ATOM 902 N ASP A 57 -5.284 1.777 10.635 1.00 0.00 N ATOM 903 CA ASP A 57 -5.486 3.170 11.025 1.00 0.00 C ATOM 904 C ASP A 57 -4.716 4.103 10.097 1.00 0.00 C ATOM 905 O ASP A 57 -5.298 4.956 9.428 1.00 0.00 O ATOM 906 CB ASP A 57 -5.018 3.398 12.463 1.00 0.00 C ATOM 907 CG ASP A 57 -6.085 2.901 13.430 1.00 0.00 C ATOM 908 OD1 ASP A 57 -7.079 3.591 13.592 1.00 0.00 O ATOM 909 OD2 ASP A 57 -5.894 1.837 13.997 1.00 0.00 O ATOM 0 H ASP A 57 -4.410 1.365 10.961 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.552 3.386 10.952 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.080 2.872 12.639 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.826 4.458 12.630 1.00 0.00 H new ATOM 914 N TRP A 58 -3.395 3.936 10.068 1.00 0.00 N ATOM 915 CA TRP A 58 -2.553 4.778 9.221 1.00 0.00 C ATOM 916 C TRP A 58 -2.933 4.620 7.751 1.00 0.00 C ATOM 917 O TRP A 58 -2.770 5.544 6.953 1.00 0.00 O ATOM 918 CB TRP A 58 -1.064 4.456 9.407 1.00 0.00 C ATOM 919 CG TRP A 58 -0.789 2.997 9.195 1.00 0.00 C ATOM 920 CD1 TRP A 58 -0.890 2.038 10.145 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.332 2.323 7.985 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.529 0.821 9.595 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.179 0.944 8.264 1.00 0.00 C ATOM 924 CE3 TRP A 58 -0.042 2.771 6.687 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.249 0.041 7.285 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.388 1.868 5.700 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.533 0.507 6.000 1.00 0.00 C ATOM 0 H TRP A 58 -2.891 3.236 10.612 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.721 5.811 9.525 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.473 5.045 8.706 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -0.750 4.745 10.410 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.202 2.197 11.167 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.522 -0.060 10.109 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.150 3.818 6.445 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.359 -1.007 7.521 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.608 2.225 4.705 1.00 0.00 H new ATOM 0 HH2 TRP A 58 0.865 -0.182 5.237 1.00 0.00 H new ATOM 938 N VAL A 59 -3.460 3.450 7.402 1.00 0.00 N ATOM 939 CA VAL A 59 -3.879 3.201 6.026 1.00 0.00 C ATOM 940 C VAL A 59 -5.119 4.029 5.706 1.00 0.00 C ATOM 941 O VAL A 59 -5.310 4.482 4.578 1.00 0.00 O ATOM 942 CB VAL A 59 -4.196 1.717 5.824 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.503 1.450 4.349 1.00 0.00 C ATOM 944 CG2 VAL A 59 -2.989 0.884 6.252 1.00 0.00 C ATOM 0 H VAL A 59 -3.606 2.669 8.042 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.065 3.485 5.359 1.00 0.00 H new ATOM 0 HB VAL A 59 -5.064 1.445 6.425 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.728 0.393 4.210 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.362 2.047 4.042 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.638 1.720 3.743 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.209 -0.174 6.110 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -2.124 1.159 5.648 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.772 1.072 7.303 1.00 0.00 H new ATOM 954 N LYS A 60 -5.957 4.222 6.720 1.00 0.00 N ATOM 955 CA LYS A 60 -7.183 4.996 6.555 1.00 0.00 C ATOM 956 C LYS A 60 -6.861 6.464 6.291 1.00 0.00 C ATOM 957 O LYS A 60 -7.423 7.084 5.388 1.00 0.00 O ATOM 958 CB LYS A 60 -8.041 4.892 7.817 1.00 0.00 C ATOM 959 CG LYS A 60 -9.518 5.051 7.447 1.00 0.00 C ATOM 960 CD LYS A 60 -10.329 5.364 8.705 1.00 0.00 C ATOM 961 CE LYS A 60 -11.768 5.703 8.315 1.00 0.00 C ATOM 962 NZ LYS A 60 -11.909 7.180 8.171 1.00 0.00 N ATOM 0 H LYS A 60 -5.811 3.855 7.660 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.729 4.591 5.703 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -7.878 3.929 8.301 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.750 5.662 8.532 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.637 5.851 6.717 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.887 4.137 6.981 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.316 4.509 9.381 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -9.880 6.200 9.241 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.028 5.209 7.379 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -12.458 5.333 9.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -12.888 7.411 7.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -11.677 7.641 9.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -11.261 7.520 7.432 1.00 0.00 H new ATOM 976 N LYS A 61 -5.955 7.015 7.094 1.00 0.00 N ATOM 977 CA LYS A 61 -5.568 8.417 6.945 1.00 0.00 C ATOM 978 C LYS A 61 -4.993 8.674 5.555 1.00 0.00 C ATOM 979 O LYS A 61 -5.301 9.683 4.919 1.00 0.00 O ATOM 980 CB LYS A 61 -4.522 8.799 7.994 1.00 0.00 C ATOM 981 CG LYS A 61 -4.419 10.323 8.080 1.00 0.00 C ATOM 982 CD LYS A 61 -3.739 10.716 9.393 1.00 0.00 C ATOM 983 CE LYS A 61 -4.705 10.489 10.558 1.00 0.00 C ATOM 984 NZ LYS A 61 -4.390 11.445 11.657 1.00 0.00 N ATOM 0 H LYS A 61 -5.479 6.519 7.847 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.462 9.025 7.083 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -4.798 8.387 8.965 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -3.554 8.373 7.730 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -3.850 10.708 7.234 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.412 10.769 8.025 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -2.834 10.125 9.537 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -3.435 11.762 9.358 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -5.733 10.628 10.224 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -4.623 9.464 10.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -5.046 11.292 12.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -3.414 11.292 11.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -4.490 12.420 11.309 1.00 0.00 H new ATOM 998 N LEU A 62 -4.159 7.749 5.087 1.00 0.00 N ATOM 999 CA LEU A 62 -3.553 7.888 3.765 1.00 0.00 C ATOM 1000 C LEU A 62 -4.629 7.908 2.691 1.00 0.00 C ATOM 1001 O LEU A 62 -4.588 8.710 1.760 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.608 6.726 3.480 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.402 6.621 4.413 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.970 5.159 4.510 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.251 7.460 3.854 1.00 0.00 C ATOM 0 H LEU A 62 -3.890 6.906 5.595 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.995 8.824 3.752 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.174 5.796 3.539 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.247 6.816 2.455 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.669 6.990 5.403 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.110 5.077 5.174 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.792 4.562 4.905 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.700 4.793 3.520 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.610 7.386 4.519 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.021 7.091 2.865 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.563 8.502 3.779 1.00 0.00 H new ATOM 1017 N MET A 63 -5.598 7.006 2.834 1.00 0.00 N ATOM 1018 CA MET A 63 -6.700 6.910 1.873 1.00 0.00 C ATOM 1019 C MET A 63 -7.377 8.266 1.684 1.00 0.00 C ATOM 1020 O MET A 63 -7.800 8.619 0.584 1.00 0.00 O ATOM 1021 CB MET A 63 -7.741 5.900 2.356 1.00 0.00 C ATOM 1022 CG MET A 63 -7.254 4.478 2.055 1.00 0.00 C ATOM 1023 SD MET A 63 -8.658 3.429 1.601 1.00 0.00 S ATOM 1024 CE MET A 63 -7.917 2.692 0.125 1.00 0.00 C ATOM 0 H MET A 63 -5.645 6.334 3.600 1.00 0.00 H new ATOM 0 HA MET A 63 -6.282 6.582 0.921 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.909 6.019 3.426 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.695 6.081 1.861 1.00 0.00 H new ATOM 0 HG2 MET A 63 -6.526 4.498 1.244 1.00 0.00 H new ATOM 0 HG3 MET A 63 -6.748 4.065 2.928 1.00 0.00 H new ATOM 0 HE1 MET A 63 -8.696 2.483 -0.608 1.00 0.00 H new ATOM 0 HE2 MET A 63 -7.193 3.385 -0.303 1.00 0.00 H new ATOM 0 HE3 MET A 63 -7.414 1.763 0.395 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.466 9.022 2.773 1.00 0.00 N ATOM 1035 CA GLN A 64 -8.085 10.343 2.724 1.00 0.00 C ATOM 1036 C GLN A 64 -7.061 11.398 2.308 1.00 0.00 C ATOM 1037 O GLN A 64 -7.402 12.402 1.684 1.00 0.00 O ATOM 1038 CB GLN A 64 -8.659 10.718 4.092 1.00 0.00 C ATOM 1039 CG GLN A 64 -9.834 11.680 3.907 1.00 0.00 C ATOM 1040 CD GLN A 64 -10.388 12.075 5.272 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -11.584 11.941 5.525 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -9.580 12.562 6.174 1.00 0.00 N ATOM 0 H GLN A 64 -7.121 8.747 3.693 1.00 0.00 H new ATOM 0 HA GLN A 64 -8.890 10.309 1.990 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -8.988 9.822 4.618 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -7.888 11.183 4.707 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -9.509 12.567 3.364 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -10.614 11.208 3.309 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -8.588 12.673 5.964 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -9.940 12.832 7.089 1.00 0.00 H new ATOM 1051 N GLN A 65 -5.800 11.158 2.665 1.00 0.00 N ATOM 1052 CA GLN A 65 -4.729 12.093 2.331 1.00 0.00 C ATOM 1053 C GLN A 65 -4.389 12.020 0.845 1.00 0.00 C ATOM 1054 O GLN A 65 -4.035 13.023 0.226 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.475 11.774 3.145 1.00 0.00 C ATOM 1056 CG GLN A 65 -3.557 12.470 4.507 1.00 0.00 C ATOM 1057 CD GLN A 65 -2.168 12.941 4.925 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -1.609 13.857 4.322 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -1.572 12.364 5.933 1.00 0.00 N ATOM 0 H GLN A 65 -5.498 10.332 3.181 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.076 13.098 2.569 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.381 10.697 3.281 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -2.586 12.106 2.608 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -4.239 13.319 4.453 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.960 11.785 5.253 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -2.035 11.605 6.433 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -0.643 12.672 6.221 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.501 10.822 0.278 1.00 0.00 N ATOM 1069 CA LEU A 66 -4.205 10.627 -1.136 1.00 0.00 C ATOM 1070 C LEU A 66 -5.475 10.223 -1.884 1.00 0.00 C ATOM 1071 O LEU A 66 -6.356 9.583 -1.310 1.00 0.00 O ATOM 1072 CB LEU A 66 -3.150 9.534 -1.315 1.00 0.00 C ATOM 1073 CG LEU A 66 -2.018 9.549 -0.285 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -0.987 8.477 -0.641 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -1.343 10.924 -0.290 1.00 0.00 C ATOM 0 H LEU A 66 -4.792 9.979 0.772 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.823 11.565 -1.539 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.644 8.563 -1.274 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.716 9.629 -2.310 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.427 9.345 0.705 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.181 8.489 0.093 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.465 7.497 -0.639 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -0.578 8.680 -1.631 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.537 10.936 0.443 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.936 11.126 -1.281 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -2.076 11.690 -0.036 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.595 10.581 -3.172 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.788 10.223 -3.955 1.00 0.00 C ATOM 1089 C PRO A 67 -6.766 8.753 -4.382 1.00 0.00 C ATOM 1090 O PRO A 67 -7.370 7.904 -3.725 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.701 11.175 -5.146 1.00 0.00 C ATOM 1092 CG PRO A 67 -5.238 11.579 -5.285 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.571 11.344 -3.925 1.00 0.00 C ATOM 0 HA PRO A 67 -7.720 10.322 -3.399 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -7.055 10.689 -6.055 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -7.330 12.051 -4.987 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.748 10.990 -6.060 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -5.154 12.625 -5.579 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.642 10.782 -4.024 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -4.324 12.283 -3.430 1.00 0.00 H new ATOM 1101 N VAL A 68 -6.052 8.449 -5.470 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.951 7.071 -5.947 1.00 0.00 C ATOM 1103 C VAL A 68 -5.102 7.022 -7.224 1.00 0.00 C ATOM 1104 O VAL A 68 -4.807 8.052 -7.830 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.373 6.457 -6.157 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.779 6.367 -7.641 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.407 5.055 -5.541 1.00 0.00 C ATOM 0 H VAL A 68 -5.541 9.132 -6.030 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.451 6.462 -5.194 1.00 0.00 H new ATOM 0 HB VAL A 68 -8.087 7.121 -5.669 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.776 5.933 -7.720 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.783 7.365 -8.078 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -7.066 5.739 -8.176 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.396 4.619 -5.683 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.660 4.426 -6.026 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.189 5.121 -4.475 1.00 0.00 H new ATOM 1117 N THR A 69 -4.716 5.813 -7.622 1.00 0.00 N ATOM 1118 CA THR A 69 -3.906 5.642 -8.825 1.00 0.00 C ATOM 1119 C THR A 69 -4.754 5.861 -10.073 1.00 0.00 C ATOM 1120 O THR A 69 -5.978 5.727 -10.042 1.00 0.00 O ATOM 1121 CB THR A 69 -3.303 4.236 -8.869 1.00 0.00 C ATOM 1122 OG1 THR A 69 -4.168 3.332 -8.195 1.00 0.00 O ATOM 1123 CG2 THR A 69 -1.936 4.244 -8.187 1.00 0.00 C ATOM 0 H THR A 69 -4.947 4.947 -7.136 1.00 0.00 H new ATOM 0 HA THR A 69 -3.103 6.379 -8.799 1.00 0.00 H new ATOM 0 HB THR A 69 -3.185 3.922 -9.906 1.00 0.00 H new ATOM 0 HG1 THR A 69 -4.587 2.732 -8.847 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.508 3.242 -8.219 1.00 0.00 H new ATOM 0 HG22 THR A 69 -1.275 4.938 -8.706 1.00 0.00 H new ATOM 0 HG23 THR A 69 -2.049 4.557 -7.149 1.00 0.00 H new