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 180:sc= -2.2 USER MOD Set 1.2: A 49 GLN : amide:sc= -1.33 K(o=-3.5,f=-1.7) USER MOD Single : A 15 TYR OH : rot -26:sc=-0.00636 USER MOD Single : A 16 GLN : amide:sc= -10.3! C(o=-10!,f=-16!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -3.7 K(o=-3.7,f=-2.7) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 66:sc= -0.288 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.0367 X(o=-0.037,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot -16:sc= -3.28 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 92:sc= 0.118 USER MOD Single : A 56 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.0112) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0654) USER MOD Single : A 63 MET CE :methyl -159:sc= -5.66! (180deg=-7.1!) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 GLN : amide:sc= -0.105 X(o=-0.1,f=0) USER MOD Single : A 69 THR OG1 : rot 150:sc= -0.361 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -2.439 -10.143 -5.871 1.00 0.00 N ATOM 164 CA CYS A 11 -2.972 -10.192 -4.505 1.00 0.00 C ATOM 165 C CYS A 11 -2.009 -9.527 -3.523 1.00 0.00 C ATOM 166 O CYS A 11 -1.005 -8.934 -3.919 1.00 0.00 O ATOM 167 CB CYS A 11 -3.201 -11.643 -4.071 1.00 0.00 C ATOM 168 SG CYS A 11 -4.244 -12.491 -5.286 1.00 0.00 S ATOM 0 HA CYS A 11 -3.920 -9.654 -4.499 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.245 -12.159 -3.976 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.676 -11.668 -3.090 1.00 0.00 H new ATOM 173 N CYS A 12 -2.330 -9.627 -2.236 1.00 0.00 N ATOM 174 CA CYS A 12 -1.488 -9.024 -1.205 1.00 0.00 C ATOM 175 C CYS A 12 -1.032 -10.070 -0.196 1.00 0.00 C ATOM 176 O CYS A 12 0.152 -10.164 0.126 1.00 0.00 O ATOM 177 CB CYS A 12 -2.256 -7.921 -0.469 1.00 0.00 C ATOM 178 SG CYS A 12 -1.976 -6.332 -1.290 1.00 0.00 S ATOM 0 H CYS A 12 -3.155 -10.113 -1.884 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.614 -8.597 -1.696 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.321 -8.152 -0.456 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.929 -7.868 0.569 1.00 0.00 H new ATOM 183 N LEU A 13 -1.988 -10.850 0.304 1.00 0.00 N ATOM 184 CA LEU A 13 -1.691 -11.893 1.294 1.00 0.00 C ATOM 185 C LEU A 13 -1.323 -11.258 2.633 1.00 0.00 C ATOM 186 O LEU A 13 -2.051 -11.385 3.618 1.00 0.00 O ATOM 187 CB LEU A 13 -0.540 -12.794 0.829 1.00 0.00 C ATOM 188 CG LEU A 13 -0.641 -14.256 1.272 1.00 0.00 C ATOM 189 CD1 LEU A 13 -1.431 -15.052 0.232 1.00 0.00 C ATOM 190 CD2 LEU A 13 0.765 -14.846 1.404 1.00 0.00 C ATOM 0 H LEU A 13 -2.972 -10.783 0.044 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.586 -12.504 1.408 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.492 -12.763 -0.259 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.397 -12.381 1.202 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.151 -14.309 2.234 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.503 -16.093 0.548 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.432 -14.632 0.136 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.922 -14.999 -0.730 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.695 -15.887 1.719 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.274 -14.792 0.442 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.329 -14.280 2.145 1.00 0.00 H new ATOM 202 N GLY A 14 -0.190 -10.566 2.651 1.00 0.00 N ATOM 203 CA GLY A 14 0.269 -9.901 3.867 1.00 0.00 C ATOM 204 C GLY A 14 -0.031 -8.408 3.799 1.00 0.00 C ATOM 205 O GLY A 14 -0.859 -7.965 3.003 1.00 0.00 O ATOM 0 H GLY A 14 0.424 -10.450 1.845 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.222 -10.338 4.736 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.340 -10.058 3.993 1.00 0.00 H new ATOM 209 N TYR A 15 0.650 -7.635 4.641 1.00 0.00 N ATOM 210 CA TYR A 15 0.445 -6.189 4.663 1.00 0.00 C ATOM 211 C TYR A 15 1.681 -5.480 5.206 1.00 0.00 C ATOM 212 O TYR A 15 2.660 -6.117 5.595 1.00 0.00 O ATOM 213 CB TYR A 15 -0.760 -5.831 5.536 1.00 0.00 C ATOM 214 CG TYR A 15 -2.022 -6.350 4.890 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.468 -5.797 3.684 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.748 -7.382 5.497 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.638 -6.273 3.084 1.00 0.00 C ATOM 218 CE2 TYR A 15 -3.919 -7.860 4.896 1.00 0.00 C ATOM 219 CZ TYR A 15 -4.364 -7.306 3.690 1.00 0.00 C ATOM 220 OH TYR A 15 -5.517 -7.777 3.097 1.00 0.00 O ATOM 0 H TYR A 15 1.340 -7.979 5.309 1.00 0.00 H new ATOM 0 HA TYR A 15 0.261 -5.862 3.640 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.643 -6.263 6.530 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.822 -4.750 5.663 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.908 -5.001 3.216 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.405 -7.809 6.428 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.981 -5.844 2.154 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.479 -8.657 5.363 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.907 -7.074 2.536 1.00 0.00 H new ATOM 230 N GLN A 16 1.624 -4.148 5.226 1.00 0.00 N ATOM 231 CA GLN A 16 2.745 -3.346 5.724 1.00 0.00 C ATOM 232 C GLN A 16 3.091 -3.738 7.162 1.00 0.00 C ATOM 233 O GLN A 16 4.261 -3.835 7.531 1.00 0.00 O ATOM 234 CB GLN A 16 2.392 -1.847 5.670 1.00 0.00 C ATOM 235 CG GLN A 16 3.567 -0.996 6.178 1.00 0.00 C ATOM 236 CD GLN A 16 4.814 -1.256 5.335 1.00 0.00 C ATOM 237 OE1 GLN A 16 5.140 -0.479 4.439 1.00 0.00 O ATOM 238 NE2 GLN A 16 5.544 -2.310 5.579 1.00 0.00 N ATOM 0 H GLN A 16 0.822 -3.604 4.907 1.00 0.00 H new ATOM 0 HA GLN A 16 3.609 -3.537 5.088 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.145 -1.563 4.647 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.507 -1.654 6.277 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.305 0.061 6.135 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.770 -1.232 7.223 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.275 -2.956 6.322 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.383 -2.488 5.027 1.00 0.00 H new ATOM 247 N LYS A 17 2.055 -3.964 7.964 1.00 0.00 N ATOM 248 CA LYS A 17 2.245 -4.347 9.363 1.00 0.00 C ATOM 249 C LYS A 17 2.951 -3.241 10.152 1.00 0.00 C ATOM 250 O LYS A 17 3.545 -3.496 11.199 1.00 0.00 O ATOM 251 CB LYS A 17 3.071 -5.633 9.464 1.00 0.00 C ATOM 252 CG LYS A 17 2.800 -6.309 10.810 1.00 0.00 C ATOM 253 CD LYS A 17 4.055 -7.056 11.267 1.00 0.00 C ATOM 254 CE LYS A 17 4.078 -8.450 10.637 1.00 0.00 C ATOM 255 NZ LYS A 17 4.772 -9.398 11.553 1.00 0.00 N ATOM 0 H LYS A 17 1.080 -3.890 7.674 1.00 0.00 H new ATOM 0 HA LYS A 17 1.255 -4.511 9.789 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.814 -6.308 8.648 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.132 -5.405 9.367 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.517 -5.564 11.553 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.964 -7.002 10.719 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.947 -6.500 10.978 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.067 -7.136 12.354 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.061 -8.791 10.446 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.589 -8.417 9.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.788 -10.346 11.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.747 -9.074 11.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.266 -9.437 12.461 1.00 0.00 H new ATOM 269 N ARG A 18 2.870 -2.009 9.651 1.00 0.00 N ATOM 270 CA ARG A 18 3.493 -0.877 10.332 1.00 0.00 C ATOM 271 C ARG A 18 3.109 0.433 9.632 1.00 0.00 C ATOM 272 O ARG A 18 2.930 0.455 8.414 1.00 0.00 O ATOM 273 CB ARG A 18 5.021 -1.018 10.350 1.00 0.00 C ATOM 274 CG ARG A 18 5.554 -1.129 8.920 1.00 0.00 C ATOM 275 CD ARG A 18 7.080 -1.026 8.935 1.00 0.00 C ATOM 276 NE ARG A 18 7.567 -0.393 7.707 1.00 0.00 N ATOM 277 CZ ARG A 18 8.808 0.103 7.605 1.00 0.00 C ATOM 278 NH1 ARG A 18 9.650 0.043 8.609 1.00 0.00 N ATOM 279 NH2 ARG A 18 9.186 0.657 6.486 1.00 0.00 N ATOM 0 H ARG A 18 2.385 -1.772 8.786 1.00 0.00 H new ATOM 0 HA ARG A 18 3.133 -0.862 11.361 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.468 -0.157 10.847 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.306 -1.901 10.923 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.247 -2.077 8.479 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.132 -0.338 8.301 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.402 -0.448 9.801 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.516 -2.020 9.036 1.00 0.00 H new ATOM 0 HE ARG A 18 6.942 -0.328 6.904 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.365 -0.387 9.489 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.590 0.427 8.510 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.539 0.710 5.699 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.128 1.038 6.398 1.00 0.00 H new ATOM 293 N PRO A 19 2.959 1.539 10.382 1.00 0.00 N ATOM 294 CA PRO A 19 2.577 2.834 9.788 1.00 0.00 C ATOM 295 C PRO A 19 3.758 3.615 9.215 1.00 0.00 C ATOM 296 O PRO A 19 4.765 3.836 9.887 1.00 0.00 O ATOM 297 CB PRO A 19 1.971 3.566 10.979 1.00 0.00 C ATOM 298 CG PRO A 19 2.557 2.938 12.239 1.00 0.00 C ATOM 299 CD PRO A 19 3.152 1.582 11.849 1.00 0.00 C ATOM 0 HA PRO A 19 1.909 2.714 8.935 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.203 4.630 10.936 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.885 3.476 10.974 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.324 3.583 12.667 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.785 2.813 12.999 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.206 1.512 12.119 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.640 0.759 12.347 1.00 0.00 H new ATOM 307 N LEU A 20 3.610 4.035 7.959 1.00 0.00 N ATOM 308 CA LEU A 20 4.658 4.802 7.287 1.00 0.00 C ATOM 309 C LEU A 20 4.214 6.261 7.122 1.00 0.00 C ATOM 310 O LEU A 20 3.020 6.557 7.187 1.00 0.00 O ATOM 311 CB LEU A 20 4.975 4.220 5.896 1.00 0.00 C ATOM 312 CG LEU A 20 4.596 2.750 5.680 1.00 0.00 C ATOM 313 CD1 LEU A 20 5.141 2.274 4.331 1.00 0.00 C ATOM 314 CD2 LEU A 20 5.193 1.899 6.802 1.00 0.00 C ATOM 0 H LEU A 20 2.782 3.859 7.390 1.00 0.00 H new ATOM 0 HA LEU A 20 5.555 4.747 7.904 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.460 4.821 5.147 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.044 4.330 5.713 1.00 0.00 H new ATOM 0 HG LEU A 20 3.511 2.650 5.687 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.871 1.229 4.178 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.714 2.880 3.532 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.226 2.374 4.321 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.924 0.854 6.649 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.278 1.999 6.796 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.803 2.237 7.762 1.00 0.00 H new ATOM 326 N PRO A 21 5.157 7.192 6.900 1.00 0.00 N ATOM 327 CA PRO A 21 4.817 8.614 6.723 1.00 0.00 C ATOM 328 C PRO A 21 4.383 8.932 5.295 1.00 0.00 C ATOM 329 O PRO A 21 4.977 8.453 4.330 1.00 0.00 O ATOM 330 CB PRO A 21 6.134 9.309 7.052 1.00 0.00 C ATOM 331 CG PRO A 21 7.247 8.293 6.808 1.00 0.00 C ATOM 332 CD PRO A 21 6.608 6.899 6.813 1.00 0.00 C ATOM 0 HA PRO A 21 3.978 8.926 7.344 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.272 10.190 6.426 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.142 9.649 8.087 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.740 8.485 5.855 1.00 0.00 H new ATOM 0 HG3 PRO A 21 8.011 8.367 7.582 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.853 6.341 5.909 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.950 6.302 7.659 1.00 0.00 H new ATOM 340 N GLN A 22 3.343 9.752 5.173 1.00 0.00 N ATOM 341 CA GLN A 22 2.842 10.139 3.855 1.00 0.00 C ATOM 342 C GLN A 22 3.797 11.120 3.160 1.00 0.00 C ATOM 343 O GLN A 22 3.610 11.456 1.991 1.00 0.00 O ATOM 344 CB GLN A 22 1.468 10.798 3.988 1.00 0.00 C ATOM 345 CG GLN A 22 0.761 10.801 2.628 1.00 0.00 C ATOM 346 CD GLN A 22 0.957 12.154 1.951 1.00 0.00 C ATOM 347 OE1 GLN A 22 0.652 13.195 2.530 1.00 0.00 O ATOM 348 NE2 GLN A 22 1.454 12.199 0.744 1.00 0.00 N ATOM 0 H GLN A 22 2.835 10.158 5.959 1.00 0.00 H new ATOM 0 HA GLN A 22 2.767 9.234 3.253 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.866 10.260 4.720 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.578 11.819 4.354 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.161 10.007 1.998 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.302 10.600 2.759 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.707 11.335 0.264 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.589 13.098 0.281 1.00 0.00 H new ATOM 357 N VAL A 23 4.818 11.586 3.889 1.00 0.00 N ATOM 358 CA VAL A 23 5.782 12.534 3.335 1.00 0.00 C ATOM 359 C VAL A 23 6.413 12.003 2.045 1.00 0.00 C ATOM 360 O VAL A 23 6.616 12.749 1.086 1.00 0.00 O ATOM 361 CB VAL A 23 6.874 12.826 4.379 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.653 11.547 4.700 1.00 0.00 C ATOM 363 CG2 VAL A 23 7.840 13.882 3.844 1.00 0.00 C ATOM 0 H VAL A 23 4.994 11.322 4.858 1.00 0.00 H new ATOM 0 HA VAL A 23 5.254 13.455 3.089 1.00 0.00 H new ATOM 0 HB VAL A 23 6.396 13.196 5.286 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.423 11.766 5.440 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.971 10.796 5.098 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.120 11.168 3.791 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.609 14.082 4.590 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.307 13.517 2.929 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.293 14.801 3.631 1.00 0.00 H new ATOM 373 N LEU A 24 6.716 10.715 2.034 1.00 0.00 N ATOM 374 CA LEU A 24 7.320 10.095 0.859 1.00 0.00 C ATOM 375 C LEU A 24 6.240 9.458 -0.017 1.00 0.00 C ATOM 376 O LEU A 24 6.379 9.367 -1.237 1.00 0.00 O ATOM 377 CB LEU A 24 8.363 9.037 1.289 1.00 0.00 C ATOM 378 CG LEU A 24 7.921 7.557 1.253 1.00 0.00 C ATOM 379 CD1 LEU A 24 9.111 6.663 1.590 1.00 0.00 C ATOM 380 CD2 LEU A 24 6.787 7.320 2.264 1.00 0.00 C ATOM 0 H LEU A 24 6.557 10.081 2.817 1.00 0.00 H new ATOM 0 HA LEU A 24 7.828 10.865 0.278 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.238 9.144 0.648 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.682 9.270 2.305 1.00 0.00 H new ATOM 0 HG LEU A 24 7.557 7.316 0.254 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.800 5.619 1.565 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.905 6.823 0.860 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.480 6.908 2.586 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.483 6.274 2.231 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.137 7.564 3.267 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.937 7.953 2.012 1.00 0.00 H new ATOM 392 N LEU A 25 5.179 8.992 0.634 1.00 0.00 N ATOM 393 CA LEU A 25 4.088 8.329 -0.076 1.00 0.00 C ATOM 394 C LEU A 25 3.514 9.216 -1.175 1.00 0.00 C ATOM 395 O LEU A 25 3.525 10.444 -1.081 1.00 0.00 O ATOM 396 CB LEU A 25 2.970 7.938 0.892 1.00 0.00 C ATOM 397 CG LEU A 25 2.241 6.634 0.552 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.256 5.498 0.390 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.269 6.287 1.683 1.00 0.00 C ATOM 0 H LEU A 25 5.050 9.060 1.644 1.00 0.00 H new ATOM 0 HA LEU A 25 4.503 7.431 -0.534 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.392 7.850 1.893 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.240 8.746 0.924 1.00 0.00 H new ATOM 0 HG LEU A 25 1.692 6.762 -0.381 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.732 4.573 0.148 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.950 5.742 -0.414 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.809 5.369 1.320 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.749 5.360 1.444 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.823 6.163 2.614 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.542 7.091 1.798 1.00 0.00 H new ATOM 411 N SER A 26 3.018 8.568 -2.223 1.00 0.00 N ATOM 412 CA SER A 26 2.440 9.289 -3.355 1.00 0.00 C ATOM 413 C SER A 26 0.946 9.000 -3.486 1.00 0.00 C ATOM 414 O SER A 26 0.113 9.888 -3.308 1.00 0.00 O ATOM 415 CB SER A 26 3.141 8.889 -4.654 1.00 0.00 C ATOM 416 OG SER A 26 3.184 10.009 -5.528 1.00 0.00 O ATOM 0 H SER A 26 3.003 7.552 -2.314 1.00 0.00 H new ATOM 0 HA SER A 26 2.580 10.355 -3.174 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.151 8.539 -4.443 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.610 8.063 -5.128 1.00 0.00 H new ATOM 0 HG SER A 26 3.634 9.757 -6.361 1.00 0.00 H new ATOM 422 N SER A 27 0.615 7.751 -3.812 1.00 0.00 N ATOM 423 CA SER A 27 -0.786 7.366 -3.976 1.00 0.00 C ATOM 424 C SER A 27 -0.997 5.912 -3.554 1.00 0.00 C ATOM 425 O SER A 27 -0.138 5.305 -2.914 1.00 0.00 O ATOM 426 CB SER A 27 -1.211 7.537 -5.438 1.00 0.00 C ATOM 427 OG SER A 27 -0.641 6.494 -6.218 1.00 0.00 O ATOM 0 H SER A 27 1.286 6.999 -3.966 1.00 0.00 H new ATOM 0 HA SER A 27 -1.394 8.011 -3.342 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.298 7.514 -5.518 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.884 8.507 -5.813 1.00 0.00 H new ATOM 0 HG SER A 27 -0.912 6.600 -7.154 1.00 0.00 H new ATOM 433 N TRP A 28 -2.154 5.361 -3.920 1.00 0.00 N ATOM 434 CA TRP A 28 -2.479 3.978 -3.577 1.00 0.00 C ATOM 435 C TRP A 28 -3.466 3.401 -4.581 1.00 0.00 C ATOM 436 O TRP A 28 -4.415 4.069 -4.993 1.00 0.00 O ATOM 437 CB TRP A 28 -3.102 3.896 -2.179 1.00 0.00 C ATOM 438 CG TRP A 28 -4.232 4.873 -2.072 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.098 6.172 -1.715 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.655 4.659 -2.317 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.345 6.770 -1.727 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.337 5.879 -2.092 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.414 3.539 -2.710 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.720 5.984 -2.253 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.806 3.644 -2.869 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.457 4.863 -2.642 1.00 0.00 C ATOM 0 H TRP A 28 -2.877 5.847 -4.450 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.551 3.406 -3.597 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.463 2.885 -1.990 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.349 4.112 -1.421 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.169 6.661 -1.462 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.512 7.749 -1.495 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.923 2.594 -2.890 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.217 6.927 -2.078 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.378 2.778 -3.168 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.527 4.936 -2.768 1.00 0.00 H new ATOM 457 N TYR A 29 -3.244 2.146 -4.967 1.00 0.00 N ATOM 458 CA TYR A 29 -4.140 1.493 -5.918 1.00 0.00 C ATOM 459 C TYR A 29 -4.658 0.165 -5.340 1.00 0.00 C ATOM 460 O TYR A 29 -3.913 -0.552 -4.673 1.00 0.00 O ATOM 461 CB TYR A 29 -3.434 1.248 -7.264 1.00 0.00 C ATOM 462 CG TYR A 29 -2.316 0.235 -7.126 1.00 0.00 C ATOM 463 CD1 TYR A 29 -1.116 0.584 -6.493 1.00 0.00 C ATOM 464 CD2 TYR A 29 -2.477 -1.052 -7.655 1.00 0.00 C ATOM 465 CE1 TYR A 29 -0.082 -0.353 -6.387 1.00 0.00 C ATOM 466 CE2 TYR A 29 -1.442 -1.989 -7.549 1.00 0.00 C ATOM 467 CZ TYR A 29 -0.245 -1.638 -6.915 1.00 0.00 C ATOM 468 OH TYR A 29 0.776 -2.562 -6.812 1.00 0.00 O ATOM 0 H TYR A 29 -2.467 1.570 -4.643 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.987 2.156 -6.094 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.159 0.895 -7.998 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.031 2.188 -7.641 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.989 1.577 -6.087 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.401 -1.322 -8.145 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.842 -0.084 -5.897 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.567 -2.981 -7.956 1.00 0.00 H new ATOM 0 HH TYR A 29 0.498 -3.404 -7.229 1.00 0.00 H new ATOM 478 N PRO A 30 -5.940 -0.176 -5.571 1.00 0.00 N ATOM 479 CA PRO A 30 -6.518 -1.423 -5.036 1.00 0.00 C ATOM 480 C PRO A 30 -6.182 -2.647 -5.884 1.00 0.00 C ATOM 481 O PRO A 30 -6.080 -2.568 -7.108 1.00 0.00 O ATOM 482 CB PRO A 30 -8.013 -1.133 -5.078 1.00 0.00 C ATOM 483 CG PRO A 30 -8.232 -0.059 -6.137 1.00 0.00 C ATOM 484 CD PRO A 30 -6.889 0.638 -6.368 1.00 0.00 C ATOM 0 HA PRO A 30 -6.132 -1.668 -4.047 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.574 -2.035 -5.323 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.367 -0.792 -4.105 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.598 -0.502 -7.063 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -8.984 0.657 -5.807 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.619 0.651 -7.424 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.911 1.675 -6.032 1.00 0.00 H new ATOM 492 N THR A 31 -6.017 -3.780 -5.210 1.00 0.00 N ATOM 493 CA THR A 31 -5.697 -5.028 -5.898 1.00 0.00 C ATOM 494 C THR A 31 -6.972 -5.827 -6.156 1.00 0.00 C ATOM 495 O THR A 31 -8.068 -5.412 -5.779 1.00 0.00 O ATOM 496 CB THR A 31 -4.726 -5.867 -5.058 1.00 0.00 C ATOM 497 OG1 THR A 31 -4.532 -7.134 -5.670 1.00 0.00 O ATOM 498 CG2 THR A 31 -5.294 -6.059 -3.651 1.00 0.00 C ATOM 0 H THR A 31 -6.098 -3.862 -4.197 1.00 0.00 H new ATOM 0 HA THR A 31 -5.225 -4.786 -6.850 1.00 0.00 H new ATOM 0 HB THR A 31 -3.769 -5.348 -4.993 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.074 -7.016 -6.528 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.601 -6.656 -3.057 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.432 -5.086 -3.179 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.254 -6.572 -3.713 1.00 0.00 H new ATOM 506 N SER A 32 -6.817 -6.978 -6.804 1.00 0.00 N ATOM 507 CA SER A 32 -7.960 -7.835 -7.115 1.00 0.00 C ATOM 508 C SER A 32 -8.695 -8.242 -5.839 1.00 0.00 C ATOM 509 O SER A 32 -8.081 -8.472 -4.797 1.00 0.00 O ATOM 510 CB SER A 32 -7.497 -9.094 -7.848 1.00 0.00 C ATOM 511 OG SER A 32 -7.517 -8.856 -9.250 1.00 0.00 O ATOM 0 H SER A 32 -5.918 -7.338 -7.123 1.00 0.00 H new ATOM 0 HA SER A 32 -8.638 -7.269 -7.754 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.491 -9.366 -7.528 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.148 -9.933 -7.601 1.00 0.00 H new ATOM 0 HG SER A 32 -7.219 -9.661 -9.723 1.00 0.00 H new ATOM 517 N GLN A 33 -10.019 -8.327 -5.937 1.00 0.00 N ATOM 518 CA GLN A 33 -10.838 -8.706 -4.788 1.00 0.00 C ATOM 519 C GLN A 33 -10.954 -10.226 -4.683 1.00 0.00 C ATOM 520 O GLN A 33 -11.130 -10.772 -3.594 1.00 0.00 O ATOM 521 CB GLN A 33 -12.242 -8.109 -4.913 1.00 0.00 C ATOM 522 CG GLN A 33 -12.976 -8.246 -3.578 1.00 0.00 C ATOM 523 CD GLN A 33 -14.077 -7.195 -3.492 1.00 0.00 C ATOM 524 OE1 GLN A 33 -15.262 -7.530 -3.456 1.00 0.00 O ATOM 525 NE2 GLN A 33 -13.755 -5.931 -3.459 1.00 0.00 N ATOM 0 H GLN A 33 -10.544 -8.141 -6.791 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.353 -8.319 -3.892 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.178 -7.059 -5.199 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -12.797 -8.620 -5.699 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -13.404 -9.244 -3.487 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -12.276 -8.123 -2.752 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -12.774 -5.654 -3.489 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -14.484 -5.220 -3.403 1.00 0.00 H new ATOM 534 N LEU A 34 -10.854 -10.904 -5.827 1.00 0.00 N ATOM 535 CA LEU A 34 -10.949 -12.363 -5.857 1.00 0.00 C ATOM 536 C LEU A 34 -9.931 -13.006 -4.912 1.00 0.00 C ATOM 537 O LEU A 34 -10.130 -14.124 -4.434 1.00 0.00 O ATOM 538 CB LEU A 34 -10.697 -12.869 -7.281 1.00 0.00 C ATOM 539 CG LEU A 34 -11.848 -12.679 -8.287 1.00 0.00 C ATOM 540 CD1 LEU A 34 -12.566 -11.341 -8.057 1.00 0.00 C ATOM 541 CD2 LEU A 34 -11.273 -12.692 -9.701 1.00 0.00 C ATOM 0 H LEU A 34 -10.708 -10.470 -6.738 1.00 0.00 H new ATOM 0 HA LEU A 34 -11.951 -12.640 -5.530 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -9.814 -12.364 -7.672 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -10.460 -13.932 -7.229 1.00 0.00 H new ATOM 0 HG LEU A 34 -12.566 -13.488 -8.152 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -13.374 -11.233 -8.781 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -12.977 -11.318 -7.048 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.857 -10.522 -8.179 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -12.079 -12.558 -10.423 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -10.552 -11.882 -9.808 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -10.777 -13.645 -9.883 1.00 0.00 H new ATOM 553 N CYS A 35 -8.838 -12.291 -4.648 1.00 0.00 N ATOM 554 CA CYS A 35 -7.797 -12.803 -3.758 1.00 0.00 C ATOM 555 C CYS A 35 -8.368 -13.091 -2.371 1.00 0.00 C ATOM 556 O CYS A 35 -9.260 -12.389 -1.893 1.00 0.00 O ATOM 557 CB CYS A 35 -6.660 -11.787 -3.628 1.00 0.00 C ATOM 558 SG CYS A 35 -5.971 -11.447 -5.265 1.00 0.00 S ATOM 0 H CYS A 35 -8.651 -11.365 -5.033 1.00 0.00 H new ATOM 0 HA CYS A 35 -7.413 -13.728 -4.189 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.030 -10.866 -3.178 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.884 -12.175 -2.968 1.00 0.00 H new ATOM 563 N SER A 36 -7.844 -14.136 -1.733 1.00 0.00 N ATOM 564 CA SER A 36 -8.309 -14.515 -0.400 1.00 0.00 C ATOM 565 C SER A 36 -8.074 -13.380 0.591 1.00 0.00 C ATOM 566 O SER A 36 -8.900 -13.117 1.465 1.00 0.00 O ATOM 567 CB SER A 36 -7.572 -15.762 0.089 1.00 0.00 C ATOM 568 OG SER A 36 -8.168 -16.217 1.296 1.00 0.00 O ATOM 0 H SER A 36 -7.106 -14.729 -2.112 1.00 0.00 H new ATOM 0 HA SER A 36 -9.377 -14.725 -0.465 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.615 -16.544 -0.669 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.519 -15.535 0.253 1.00 0.00 H new ATOM 0 HG SER A 36 -7.699 -17.017 1.611 1.00 0.00 H new ATOM 574 N LYS A 37 -6.938 -12.710 0.441 1.00 0.00 N ATOM 575 CA LYS A 37 -6.596 -11.599 1.324 1.00 0.00 C ATOM 576 C LYS A 37 -6.328 -10.331 0.502 1.00 0.00 C ATOM 577 O LYS A 37 -5.175 -9.942 0.307 1.00 0.00 O ATOM 578 CB LYS A 37 -5.353 -11.935 2.154 1.00 0.00 C ATOM 579 CG LYS A 37 -5.160 -10.879 3.251 1.00 0.00 C ATOM 580 CD LYS A 37 -5.574 -11.457 4.607 1.00 0.00 C ATOM 581 CE LYS A 37 -4.350 -12.057 5.300 1.00 0.00 C ATOM 582 NZ LYS A 37 -4.793 -13.056 6.315 1.00 0.00 N ATOM 0 H LYS A 37 -6.242 -12.913 -0.277 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.438 -11.426 1.994 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.460 -12.923 2.602 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.474 -11.970 1.511 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.118 -10.562 3.284 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.755 -9.994 3.026 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.011 -10.676 5.229 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.339 -12.221 4.470 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.700 -12.533 4.566 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.768 -11.270 5.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.961 -13.464 6.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.397 -12.589 7.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.331 -13.812 5.846 1.00 0.00 H new ATOM 596 N PRO A 38 -7.386 -9.669 0.003 1.00 0.00 N ATOM 597 CA PRO A 38 -7.228 -8.446 -0.801 1.00 0.00 C ATOM 598 C PRO A 38 -7.047 -7.196 0.057 1.00 0.00 C ATOM 599 O PRO A 38 -7.140 -7.247 1.283 1.00 0.00 O ATOM 600 CB PRO A 38 -8.542 -8.389 -1.568 1.00 0.00 C ATOM 601 CG PRO A 38 -9.568 -9.176 -0.758 1.00 0.00 C ATOM 602 CD PRO A 38 -8.794 -10.087 0.201 1.00 0.00 C ATOM 0 HA PRO A 38 -6.339 -8.472 -1.432 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -8.866 -7.357 -1.701 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -8.426 -8.818 -2.563 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.219 -8.500 -0.204 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.206 -9.766 -1.416 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.114 -9.949 1.234 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.939 -11.140 -0.039 1.00 0.00 H new ATOM 610 N GLY A 39 -6.788 -6.075 -0.607 1.00 0.00 N ATOM 611 CA GLY A 39 -6.593 -4.810 0.094 1.00 0.00 C ATOM 612 C GLY A 39 -6.207 -3.713 -0.890 1.00 0.00 C ATOM 613 O GLY A 39 -6.859 -3.523 -1.917 1.00 0.00 O ATOM 0 H GLY A 39 -6.708 -6.015 -1.622 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.508 -4.532 0.618 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.814 -4.921 0.849 1.00 0.00 H new ATOM 617 N VAL A 40 -5.135 -2.994 -0.571 1.00 0.00 N ATOM 618 CA VAL A 40 -4.670 -1.920 -1.444 1.00 0.00 C ATOM 619 C VAL A 40 -3.163 -1.730 -1.303 1.00 0.00 C ATOM 620 O VAL A 40 -2.613 -1.782 -0.203 1.00 0.00 O ATOM 621 CB VAL A 40 -5.370 -0.599 -1.103 1.00 0.00 C ATOM 622 CG1 VAL A 40 -4.996 0.468 -2.132 1.00 0.00 C ATOM 623 CG2 VAL A 40 -6.884 -0.801 -1.118 1.00 0.00 C ATOM 0 H VAL A 40 -4.579 -3.132 0.273 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.909 -2.201 -2.470 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.052 -0.275 -0.112 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.497 1.404 -1.884 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.917 0.620 -2.123 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.308 0.142 -3.124 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.379 0.139 -0.875 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.197 -1.131 -2.109 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -7.158 -1.556 -0.381 1.00 0.00 H new ATOM 633 N ILE A 41 -2.510 -1.494 -2.434 1.00 0.00 N ATOM 634 CA ILE A 41 -1.071 -1.277 -2.445 1.00 0.00 C ATOM 635 C ILE A 41 -0.782 0.227 -2.493 1.00 0.00 C ATOM 636 O ILE A 41 -1.403 0.970 -3.253 1.00 0.00 O ATOM 637 CB ILE A 41 -0.441 -1.990 -3.658 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.490 -3.499 -3.423 1.00 0.00 C ATOM 639 CG2 ILE A 41 1.024 -1.567 -3.852 1.00 0.00 C ATOM 640 CD1 ILE A 41 -1.918 -4.006 -3.626 1.00 0.00 C ATOM 0 H ILE A 41 -2.953 -1.448 -3.352 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.633 -1.691 -1.537 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.003 -1.716 -4.551 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.187 -4.006 -4.110 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.152 -3.731 -2.413 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.441 -2.086 -4.715 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.073 -0.491 -4.017 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.598 -1.824 -2.962 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.949 -5.082 -3.458 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.584 -3.509 -2.921 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.240 -3.789 -4.644 1.00 0.00 H new ATOM 652 N PHE A 42 0.174 0.657 -1.676 1.00 0.00 N ATOM 653 CA PHE A 42 0.546 2.066 -1.632 1.00 0.00 C ATOM 654 C PHE A 42 1.780 2.311 -2.493 1.00 0.00 C ATOM 655 O PHE A 42 2.841 1.738 -2.252 1.00 0.00 O ATOM 656 CB PHE A 42 0.860 2.496 -0.198 1.00 0.00 C ATOM 657 CG PHE A 42 -0.416 2.877 0.512 1.00 0.00 C ATOM 658 CD1 PHE A 42 -1.179 1.894 1.154 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.835 4.212 0.530 1.00 0.00 C ATOM 660 CE1 PHE A 42 -2.361 2.248 1.814 1.00 0.00 C ATOM 661 CE2 PHE A 42 -2.017 4.565 1.190 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.781 3.582 1.832 1.00 0.00 C ATOM 0 H PHE A 42 0.701 0.057 -1.041 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.295 2.647 -2.011 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.355 1.684 0.335 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.550 3.340 -0.204 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.856 0.864 1.140 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.246 4.970 0.035 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.950 1.490 2.310 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.340 5.595 1.205 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.694 3.854 2.341 1.00 0.00 H new ATOM 672 N LEU A 43 1.632 3.173 -3.494 1.00 0.00 N ATOM 673 CA LEU A 43 2.747 3.488 -4.379 1.00 0.00 C ATOM 674 C LEU A 43 3.434 4.765 -3.917 1.00 0.00 C ATOM 675 O LEU A 43 2.954 5.870 -4.174 1.00 0.00 O ATOM 676 CB LEU A 43 2.258 3.682 -5.815 1.00 0.00 C ATOM 677 CG LEU A 43 1.578 2.463 -6.441 1.00 0.00 C ATOM 678 CD1 LEU A 43 0.562 2.926 -7.487 1.00 0.00 C ATOM 679 CD2 LEU A 43 2.634 1.583 -7.114 1.00 0.00 C ATOM 0 H LEU A 43 0.763 3.660 -3.711 1.00 0.00 H new ATOM 0 HA LEU A 43 3.450 2.655 -4.347 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.559 4.518 -5.834 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.108 3.963 -6.437 1.00 0.00 H new ATOM 0 HG LEU A 43 1.067 1.893 -5.665 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.078 2.057 -7.933 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.189 3.556 -7.011 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.073 3.495 -8.264 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.152 0.714 -7.561 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.143 2.155 -7.890 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.360 1.253 -6.371 1.00 0.00 H new ATOM 691 N THR A 44 4.564 4.610 -3.230 1.00 0.00 N ATOM 692 CA THR A 44 5.295 5.771 -2.744 1.00 0.00 C ATOM 693 C THR A 44 5.816 6.591 -3.918 1.00 0.00 C ATOM 694 O THR A 44 5.831 6.128 -5.058 1.00 0.00 O ATOM 695 CB THR A 44 6.469 5.333 -1.869 1.00 0.00 C ATOM 696 OG1 THR A 44 7.388 4.594 -2.657 1.00 0.00 O ATOM 697 CG2 THR A 44 5.959 4.458 -0.722 1.00 0.00 C ATOM 0 H THR A 44 4.985 3.709 -3.002 1.00 0.00 H new ATOM 0 HA THR A 44 4.615 6.382 -2.149 1.00 0.00 H new ATOM 0 HB THR A 44 6.964 6.212 -1.456 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.954 4.315 -3.490 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.799 4.147 -0.100 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.251 5.026 -0.118 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.464 3.577 -1.129 1.00 0.00 H new ATOM 705 N LYS A 45 6.242 7.817 -3.628 1.00 0.00 N ATOM 706 CA LYS A 45 6.760 8.702 -4.671 1.00 0.00 C ATOM 707 C LYS A 45 7.952 8.063 -5.379 1.00 0.00 C ATOM 708 O LYS A 45 7.950 7.891 -6.598 1.00 0.00 O ATOM 709 CB LYS A 45 7.198 10.039 -4.069 1.00 0.00 C ATOM 710 CG LYS A 45 5.962 10.861 -3.698 1.00 0.00 C ATOM 711 CD LYS A 45 6.295 11.787 -2.526 1.00 0.00 C ATOM 712 CE LYS A 45 6.711 13.159 -3.061 1.00 0.00 C ATOM 713 NZ LYS A 45 5.493 13.964 -3.362 1.00 0.00 N ATOM 0 H LYS A 45 6.240 8.219 -2.690 1.00 0.00 H new ATOM 0 HA LYS A 45 5.960 8.870 -5.392 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.813 9.868 -3.185 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.812 10.588 -4.783 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.632 11.447 -4.556 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.139 10.198 -3.429 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.430 11.888 -1.871 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.099 11.359 -1.928 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.329 13.676 -2.327 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.315 13.043 -3.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.774 14.897 -3.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.920 13.472 -4.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.934 14.085 -2.494 1.00 0.00 H new ATOM 727 N ARG A 46 8.972 7.718 -4.599 1.00 0.00 N ATOM 728 CA ARG A 46 10.173 7.102 -5.159 1.00 0.00 C ATOM 729 C ARG A 46 10.568 5.828 -4.402 1.00 0.00 C ATOM 730 O ARG A 46 11.578 5.201 -4.720 1.00 0.00 O ATOM 731 CB ARG A 46 11.340 8.083 -5.090 1.00 0.00 C ATOM 732 CG ARG A 46 12.516 7.540 -5.904 1.00 0.00 C ATOM 733 CD ARG A 46 13.390 8.703 -6.376 1.00 0.00 C ATOM 734 NE ARG A 46 14.420 9.011 -5.381 1.00 0.00 N ATOM 735 CZ ARG A 46 15.390 9.908 -5.612 1.00 0.00 C ATOM 736 NH1 ARG A 46 15.459 10.556 -6.751 1.00 0.00 N ATOM 737 NH2 ARG A 46 16.281 10.142 -4.688 1.00 0.00 N ATOM 0 H ARG A 46 8.993 7.852 -3.588 1.00 0.00 H new ATOM 0 HA ARG A 46 9.948 6.840 -6.193 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.035 9.055 -5.477 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.641 8.233 -4.053 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.105 6.852 -5.298 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.149 6.976 -6.761 1.00 0.00 H new ATOM 0 HD2 ARG A 46 13.859 8.450 -7.327 1.00 0.00 H new ATOM 0 HD3 ARG A 46 12.771 9.583 -6.551 1.00 0.00 H new ATOM 0 HE ARG A 46 14.399 8.527 -4.483 1.00 0.00 H new ATOM 0 HH11 ARG A 46 14.767 10.381 -7.480 1.00 0.00 H new ATOM 0 HH12 ARG A 46 16.204 11.234 -6.907 1.00 0.00 H new ATOM 0 HH21 ARG A 46 16.236 9.644 -3.799 1.00 0.00 H new ATOM 0 HH22 ARG A 46 17.022 10.822 -4.855 1.00 0.00 H new ATOM 751 N GLY A 47 9.781 5.448 -3.393 1.00 0.00 N ATOM 752 CA GLY A 47 10.090 4.256 -2.616 1.00 0.00 C ATOM 753 C GLY A 47 9.669 2.990 -3.353 1.00 0.00 C ATOM 754 O GLY A 47 10.262 2.616 -4.364 1.00 0.00 O ATOM 0 H GLY A 47 8.938 5.943 -3.101 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.160 4.221 -2.410 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.581 4.305 -1.653 1.00 0.00 H new ATOM 758 N ARG A 48 8.643 2.328 -2.825 1.00 0.00 N ATOM 759 CA ARG A 48 8.154 1.093 -3.433 1.00 0.00 C ATOM 760 C ARG A 48 6.672 0.886 -3.122 1.00 0.00 C ATOM 761 O ARG A 48 6.017 1.750 -2.540 1.00 0.00 O ATOM 762 CB ARG A 48 8.954 -0.106 -2.906 1.00 0.00 C ATOM 763 CG ARG A 48 10.055 -0.470 -3.907 1.00 0.00 C ATOM 764 CD ARG A 48 10.962 -1.542 -3.300 1.00 0.00 C ATOM 765 NE ARG A 48 11.658 -2.287 -4.352 1.00 0.00 N ATOM 766 CZ ARG A 48 11.007 -3.090 -5.206 1.00 0.00 C ATOM 767 NH1 ARG A 48 9.707 -3.247 -5.136 1.00 0.00 N ATOM 768 NH2 ARG A 48 11.680 -3.728 -6.124 1.00 0.00 N ATOM 0 H ARG A 48 8.139 2.621 -1.988 1.00 0.00 H new ATOM 0 HA ARG A 48 8.281 1.173 -4.513 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.394 0.135 -1.938 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.292 -0.958 -2.752 1.00 0.00 H new ATOM 0 HG2 ARG A 48 9.612 -0.835 -4.834 1.00 0.00 H new ATOM 0 HG3 ARG A 48 10.639 0.415 -4.160 1.00 0.00 H new ATOM 0 HD2 ARG A 48 11.689 -1.076 -2.635 1.00 0.00 H new ATOM 0 HD3 ARG A 48 10.369 -2.227 -2.694 1.00 0.00 H new ATOM 0 HE ARG A 48 12.670 -2.192 -4.438 1.00 0.00 H new ATOM 0 HH11 ARG A 48 9.171 -2.753 -4.422 1.00 0.00 H new ATOM 0 HH12 ARG A 48 9.231 -3.863 -5.796 1.00 0.00 H new ATOM 0 HH21 ARG A 48 12.692 -3.613 -6.187 1.00 0.00 H new ATOM 0 HH22 ARG A 48 11.194 -4.341 -6.779 1.00 0.00 H new ATOM 782 N GLN A 49 6.159 -0.280 -3.509 1.00 0.00 N ATOM 783 CA GLN A 49 4.759 -0.610 -3.260 1.00 0.00 C ATOM 784 C GLN A 49 4.612 -1.250 -1.880 1.00 0.00 C ATOM 785 O GLN A 49 5.548 -1.859 -1.365 1.00 0.00 O ATOM 786 CB GLN A 49 4.245 -1.586 -4.320 1.00 0.00 C ATOM 787 CG GLN A 49 3.725 -0.802 -5.525 1.00 0.00 C ATOM 788 CD GLN A 49 3.741 -1.696 -6.761 1.00 0.00 C ATOM 789 OE1 GLN A 49 4.125 -1.261 -7.846 1.00 0.00 O ATOM 790 NE2 GLN A 49 3.341 -2.934 -6.660 1.00 0.00 N ATOM 0 H GLN A 49 6.687 -1.006 -3.992 1.00 0.00 H new ATOM 0 HA GLN A 49 4.176 0.310 -3.304 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.045 -2.259 -4.628 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.450 -2.205 -3.905 1.00 0.00 H new ATOM 0 HG2 GLN A 49 2.712 -0.448 -5.332 1.00 0.00 H new ATOM 0 HG3 GLN A 49 4.344 0.079 -5.693 1.00 0.00 H new ATOM 0 HE21 GLN A 49 3.023 -3.295 -5.761 1.00 0.00 H new ATOM 0 HE22 GLN A 49 3.347 -3.540 -7.480 1.00 0.00 H new ATOM 799 N VAL A 50 3.430 -1.105 -1.287 1.00 0.00 N ATOM 800 CA VAL A 50 3.186 -1.677 0.038 1.00 0.00 C ATOM 801 C VAL A 50 1.734 -2.125 0.181 1.00 0.00 C ATOM 802 O VAL A 50 0.809 -1.319 0.089 1.00 0.00 O ATOM 803 CB VAL A 50 3.486 -0.648 1.132 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.381 -1.306 2.510 1.00 0.00 C ATOM 805 CG2 VAL A 50 4.901 -0.103 0.950 1.00 0.00 C ATOM 0 H VAL A 50 2.638 -0.606 -1.692 1.00 0.00 H new ATOM 0 HA VAL A 50 3.845 -2.538 0.147 1.00 0.00 H new ATOM 0 HB VAL A 50 2.764 0.165 1.059 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.596 -0.568 3.283 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.373 -1.696 2.651 1.00 0.00 H new ATOM 0 HG13 VAL A 50 4.099 -2.123 2.579 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.112 0.629 1.730 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.618 -0.922 1.017 1.00 0.00 H new ATOM 0 HG23 VAL A 50 4.985 0.373 -0.027 1.00 0.00 H new ATOM 815 N CYS A 51 1.552 -3.416 0.442 1.00 0.00 N ATOM 816 CA CYS A 51 0.213 -3.962 0.633 1.00 0.00 C ATOM 817 C CYS A 51 -0.320 -3.529 1.993 1.00 0.00 C ATOM 818 O CYS A 51 0.352 -3.688 3.012 1.00 0.00 O ATOM 819 CB CYS A 51 0.245 -5.491 0.579 1.00 0.00 C ATOM 820 SG CYS A 51 0.016 -6.044 -1.128 1.00 0.00 S ATOM 0 H CYS A 51 2.306 -4.097 0.525 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.432 -3.589 -0.163 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.195 -5.859 0.966 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.539 -5.904 1.214 1.00 0.00 H new ATOM 825 N ALA A 52 -1.529 -2.973 2.008 1.00 0.00 N ATOM 826 CA ALA A 52 -2.116 -2.520 3.266 1.00 0.00 C ATOM 827 C ALA A 52 -3.634 -2.465 3.174 1.00 0.00 C ATOM 828 O ALA A 52 -4.195 -1.901 2.234 1.00 0.00 O ATOM 829 CB ALA A 52 -1.594 -1.131 3.627 1.00 0.00 C ATOM 0 H ALA A 52 -2.111 -2.827 1.183 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.830 -3.235 4.037 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.041 -0.807 4.567 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.510 -1.166 3.734 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.858 -0.427 2.838 1.00 0.00 H new ATOM 835 N ASP A 53 -4.293 -3.047 4.172 1.00 0.00 N ATOM 836 CA ASP A 53 -5.750 -3.046 4.207 1.00 0.00 C ATOM 837 C ASP A 53 -6.252 -1.649 4.555 1.00 0.00 C ATOM 838 O ASP A 53 -5.470 -0.707 4.673 1.00 0.00 O ATOM 839 CB ASP A 53 -6.266 -4.041 5.255 1.00 0.00 C ATOM 840 CG ASP A 53 -6.604 -5.371 4.585 1.00 0.00 C ATOM 841 OD1 ASP A 53 -7.027 -5.349 3.441 1.00 0.00 O ATOM 842 OD2 ASP A 53 -6.437 -6.392 5.231 1.00 0.00 O ATOM 0 H ASP A 53 -3.847 -3.520 4.958 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.120 -3.342 3.225 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.512 -4.194 6.027 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.150 -3.637 5.749 1.00 0.00 H new ATOM 847 N LYS A 54 -7.563 -1.523 4.721 1.00 0.00 N ATOM 848 CA LYS A 54 -8.153 -0.231 5.061 1.00 0.00 C ATOM 849 C LYS A 54 -8.644 -0.223 6.509 1.00 0.00 C ATOM 850 O LYS A 54 -8.743 0.832 7.135 1.00 0.00 O ATOM 851 CB LYS A 54 -9.328 0.083 4.133 1.00 0.00 C ATOM 852 CG LYS A 54 -8.845 0.099 2.682 1.00 0.00 C ATOM 853 CD LYS A 54 -9.068 -1.279 2.053 1.00 0.00 C ATOM 854 CE LYS A 54 -10.566 -1.506 1.841 1.00 0.00 C ATOM 855 NZ LYS A 54 -10.879 -2.951 2.026 1.00 0.00 N ATOM 0 H LYS A 54 -8.232 -2.288 4.628 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.381 0.529 4.940 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -10.113 -0.663 4.258 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -9.762 1.048 4.393 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -9.384 0.860 2.117 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -7.788 0.362 2.643 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -8.541 -1.346 1.101 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -8.659 -2.056 2.699 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -11.139 -0.905 2.547 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -10.856 -1.185 0.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -11.897 -3.107 1.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -10.342 -3.514 1.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -10.617 -3.242 2.989 1.00 0.00 H new ATOM 869 N SER A 55 -8.952 -1.411 7.037 1.00 0.00 N ATOM 870 CA SER A 55 -9.431 -1.526 8.415 1.00 0.00 C ATOM 871 C SER A 55 -8.460 -0.864 9.396 1.00 0.00 C ATOM 872 O SER A 55 -8.851 -0.445 10.486 1.00 0.00 O ATOM 873 CB SER A 55 -9.600 -2.996 8.802 1.00 0.00 C ATOM 874 OG SER A 55 -9.817 -3.772 7.631 1.00 0.00 O ATOM 0 H SER A 55 -8.879 -2.297 6.537 1.00 0.00 H new ATOM 0 HA SER A 55 -10.393 -1.017 8.469 1.00 0.00 H new ATOM 0 HB2 SER A 55 -8.712 -3.350 9.326 1.00 0.00 H new ATOM 0 HB3 SER A 55 -10.440 -3.109 9.487 1.00 0.00 H new ATOM 0 HG SER A 55 -8.958 -4.103 7.294 1.00 0.00 H new ATOM 880 N LYS A 56 -7.190 -0.771 8.998 1.00 0.00 N ATOM 881 CA LYS A 56 -6.176 -0.154 9.850 1.00 0.00 C ATOM 882 C LYS A 56 -6.550 1.294 10.163 1.00 0.00 C ATOM 883 O LYS A 56 -7.640 1.754 9.824 1.00 0.00 O ATOM 884 CB LYS A 56 -4.810 -0.178 9.161 1.00 0.00 C ATOM 885 CG LYS A 56 -4.474 -1.611 8.743 1.00 0.00 C ATOM 886 CD LYS A 56 -2.955 -1.773 8.654 1.00 0.00 C ATOM 887 CE LYS A 56 -2.607 -3.259 8.544 1.00 0.00 C ATOM 888 NZ LYS A 56 -2.631 -3.878 9.899 1.00 0.00 N ATOM 0 H LYS A 56 -6.843 -1.111 8.101 1.00 0.00 H new ATOM 0 HA LYS A 56 -6.124 -0.724 10.777 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.820 0.474 8.288 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -4.044 0.204 9.835 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -4.884 -2.317 9.465 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -4.932 -1.837 7.780 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.571 -1.233 7.788 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -2.480 -1.341 9.535 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.319 -3.762 7.890 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -1.621 -3.380 8.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.940 -4.654 9.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -2.388 -3.161 10.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -3.582 -4.251 10.093 1.00 0.00 H new ATOM 902 N ASP A 57 -5.635 2.003 10.817 1.00 0.00 N ATOM 903 CA ASP A 57 -5.884 3.397 11.173 1.00 0.00 C ATOM 904 C ASP A 57 -5.005 4.332 10.350 1.00 0.00 C ATOM 905 O ASP A 57 -5.484 5.311 9.777 1.00 0.00 O ATOM 906 CB ASP A 57 -5.600 3.628 12.659 1.00 0.00 C ATOM 907 CG ASP A 57 -6.471 4.767 13.173 1.00 0.00 C ATOM 908 OD1 ASP A 57 -7.613 4.852 12.751 1.00 0.00 O ATOM 909 OD2 ASP A 57 -5.985 5.540 13.982 1.00 0.00 O ATOM 0 H ASP A 57 -4.726 1.642 11.108 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.932 3.611 10.963 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.802 2.718 13.224 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.547 3.867 12.806 1.00 0.00 H new ATOM 914 N TRP A 58 -3.711 4.027 10.304 1.00 0.00 N ATOM 915 CA TRP A 58 -2.775 4.859 9.552 1.00 0.00 C ATOM 916 C TRP A 58 -3.037 4.760 8.050 1.00 0.00 C ATOM 917 O TRP A 58 -2.765 5.698 7.300 1.00 0.00 O ATOM 918 CB TRP A 58 -1.323 4.469 9.850 1.00 0.00 C ATOM 919 CG TRP A 58 -1.067 3.032 9.503 1.00 0.00 C ATOM 920 CD1 TRP A 58 -1.303 1.980 10.319 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.503 2.479 8.277 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.920 0.817 9.674 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.422 1.072 8.410 1.00 0.00 C ATOM 924 CE3 TRP A 58 -0.059 3.057 7.078 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.085 0.269 7.384 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.450 2.254 6.046 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.523 0.864 6.198 1.00 0.00 C ATOM 0 H TRP A 58 -3.291 3.223 10.770 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.932 5.890 9.870 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.648 5.109 9.282 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -1.108 4.635 10.906 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.722 2.038 11.313 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.996 -0.115 10.082 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.109 4.128 6.948 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.138 -0.803 7.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.788 2.711 5.128 1.00 0.00 H new ATOM 0 HH2 TRP A 58 0.917 0.253 5.400 1.00 0.00 H new ATOM 938 N VAL A 59 -3.577 3.625 7.618 1.00 0.00 N ATOM 939 CA VAL A 59 -3.879 3.435 6.203 1.00 0.00 C ATOM 940 C VAL A 59 -5.123 4.233 5.822 1.00 0.00 C ATOM 941 O VAL A 59 -5.236 4.736 4.704 1.00 0.00 O ATOM 942 CB VAL A 59 -4.106 1.953 5.896 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.306 1.759 4.390 1.00 0.00 C ATOM 944 CG2 VAL A 59 -2.882 1.157 6.350 1.00 0.00 C ATOM 0 H VAL A 59 -3.812 2.833 8.217 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.029 3.789 5.619 1.00 0.00 H new ATOM 0 HB VAL A 59 -4.994 1.604 6.423 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.467 0.702 4.178 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.173 2.332 4.061 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.420 2.105 3.858 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.035 0.100 6.135 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.999 1.511 5.817 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.737 1.292 7.422 1.00 0.00 H new ATOM 954 N LYS A 60 -6.051 4.344 6.766 1.00 0.00 N ATOM 955 CA LYS A 60 -7.285 5.085 6.524 1.00 0.00 C ATOM 956 C LYS A 60 -6.980 6.559 6.277 1.00 0.00 C ATOM 957 O LYS A 60 -7.539 7.180 5.372 1.00 0.00 O ATOM 958 CB LYS A 60 -8.225 4.965 7.725 1.00 0.00 C ATOM 959 CG LYS A 60 -9.646 5.342 7.302 1.00 0.00 C ATOM 960 CD LYS A 60 -10.654 4.503 8.091 1.00 0.00 C ATOM 961 CE LYS A 60 -11.994 4.489 7.355 1.00 0.00 C ATOM 962 NZ LYS A 60 -12.999 3.748 8.168 1.00 0.00 N ATOM 0 H LYS A 60 -5.975 3.935 7.697 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.766 4.660 5.643 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.208 3.947 8.113 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.889 5.618 8.530 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.821 6.403 7.481 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.775 5.174 6.233 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.282 3.485 8.210 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.781 4.915 9.092 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.334 5.509 7.178 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.880 4.017 6.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.911 3.738 7.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.674 2.771 8.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -13.114 4.217 9.089 1.00 0.00 H new ATOM 976 N LYS A 61 -6.085 7.111 7.090 1.00 0.00 N ATOM 977 CA LYS A 61 -5.711 8.516 6.951 1.00 0.00 C ATOM 978 C LYS A 61 -5.070 8.765 5.591 1.00 0.00 C ATOM 979 O LYS A 61 -5.368 9.753 4.920 1.00 0.00 O ATOM 980 CB LYS A 61 -4.725 8.921 8.050 1.00 0.00 C ATOM 981 CG LYS A 61 -4.831 10.427 8.301 1.00 0.00 C ATOM 982 CD LYS A 61 -4.491 10.726 9.762 1.00 0.00 C ATOM 983 CE LYS A 61 -4.616 12.229 10.018 1.00 0.00 C ATOM 984 NZ LYS A 61 -3.444 12.933 9.427 1.00 0.00 N ATOM 0 H LYS A 61 -5.609 6.615 7.844 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.617 9.115 7.040 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -4.941 8.373 8.967 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -3.708 8.661 7.755 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -4.151 10.965 7.641 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.839 10.774 8.073 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -5.162 10.177 10.422 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -3.478 10.391 9.987 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -5.540 12.608 9.580 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -4.668 12.423 11.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -3.439 13.924 9.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -2.567 12.467 9.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -3.507 12.901 8.389 1.00 0.00 H new ATOM 998 N LEU A 62 -4.188 7.853 5.187 1.00 0.00 N ATOM 999 CA LEU A 62 -3.513 7.981 3.898 1.00 0.00 C ATOM 1000 C LEU A 62 -4.530 7.965 2.766 1.00 0.00 C ATOM 1001 O LEU A 62 -4.453 8.753 1.826 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.534 6.831 3.688 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.370 6.779 4.677 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.915 5.331 4.846 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.209 7.622 4.145 1.00 0.00 C ATOM 0 H LEU A 62 -3.927 7.027 5.726 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.971 8.927 3.897 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.083 5.892 3.748 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.129 6.899 2.678 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.691 7.175 5.640 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.085 5.290 5.551 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.743 4.731 5.225 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.593 4.936 3.883 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.621 7.585 4.851 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.115 7.228 3.182 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.535 8.655 4.023 1.00 0.00 H new ATOM 1017 N MET A 63 -5.489 7.050 2.875 1.00 0.00 N ATOM 1018 CA MET A 63 -6.539 6.919 1.861 1.00 0.00 C ATOM 1019 C MET A 63 -7.229 8.260 1.615 1.00 0.00 C ATOM 1020 O MET A 63 -7.586 8.596 0.486 1.00 0.00 O ATOM 1021 CB MET A 63 -7.590 5.901 2.308 1.00 0.00 C ATOM 1022 CG MET A 63 -7.046 4.484 2.108 1.00 0.00 C ATOM 1023 SD MET A 63 -8.399 3.366 1.664 1.00 0.00 S ATOM 1024 CE MET A 63 -7.774 2.901 0.032 1.00 0.00 C ATOM 0 H MET A 63 -5.564 6.390 3.649 1.00 0.00 H new ATOM 0 HA MET A 63 -6.066 6.581 0.939 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.843 6.060 3.356 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.507 6.034 1.735 1.00 0.00 H new ATOM 0 HG2 MET A 63 -6.288 4.482 1.324 1.00 0.00 H new ATOM 0 HG3 MET A 63 -6.561 4.138 3.021 1.00 0.00 H new ATOM 0 HE1 MET A 63 -8.595 2.523 -0.578 1.00 0.00 H new ATOM 0 HE2 MET A 63 -7.335 3.774 -0.452 1.00 0.00 H new ATOM 0 HE3 MET A 63 -7.015 2.126 0.140 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.407 9.021 2.691 1.00 0.00 N ATOM 1035 CA GLN A 64 -8.049 10.328 2.589 1.00 0.00 C ATOM 1036 C GLN A 64 -7.028 11.397 2.209 1.00 0.00 C ATOM 1037 O GLN A 64 -7.350 12.369 1.527 1.00 0.00 O ATOM 1038 CB GLN A 64 -8.700 10.711 3.919 1.00 0.00 C ATOM 1039 CG GLN A 64 -9.808 11.735 3.671 1.00 0.00 C ATOM 1040 CD GLN A 64 -10.513 12.053 4.985 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -10.016 12.842 5.789 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -11.654 11.478 5.254 1.00 0.00 N ATOM 0 H GLN A 64 -7.119 8.759 3.634 1.00 0.00 H new ATOM 0 HA GLN A 64 -8.814 10.266 1.815 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -9.111 9.825 4.403 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -7.952 11.125 4.595 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -9.387 12.645 3.243 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -10.524 11.344 2.948 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -12.065 10.824 4.588 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -12.134 11.682 6.130 1.00 0.00 H new ATOM 1051 N GLN A 65 -5.791 11.205 2.661 1.00 0.00 N ATOM 1052 CA GLN A 65 -4.725 12.159 2.369 1.00 0.00 C ATOM 1053 C GLN A 65 -4.333 12.093 0.895 1.00 0.00 C ATOM 1054 O GLN A 65 -4.077 13.115 0.260 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.494 11.859 3.225 1.00 0.00 C ATOM 1056 CG GLN A 65 -3.617 12.581 4.572 1.00 0.00 C ATOM 1057 CD GLN A 65 -2.776 13.854 4.553 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -1.768 13.950 5.253 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -3.134 14.846 3.786 1.00 0.00 N ATOM 0 H GLN A 65 -5.504 10.405 3.226 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.096 13.158 2.599 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.402 10.785 3.384 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -2.591 12.183 2.708 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -4.660 12.826 4.770 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.285 11.926 5.378 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -3.969 14.766 3.206 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -2.579 15.701 3.766 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.294 10.877 0.361 1.00 0.00 N ATOM 1069 CA LEU A 66 -3.936 10.682 -1.040 1.00 0.00 C ATOM 1070 C LEU A 66 -5.198 10.466 -1.877 1.00 0.00 C ATOM 1071 O LEU A 66 -6.199 9.958 -1.371 1.00 0.00 O ATOM 1072 CB LEU A 66 -3.022 9.466 -1.194 1.00 0.00 C ATOM 1073 CG LEU A 66 -1.880 9.380 -0.180 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -1.148 8.046 -0.345 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -0.899 10.530 -0.417 1.00 0.00 C ATOM 0 H LEU A 66 -4.504 10.019 0.871 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.412 11.573 -1.386 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.628 8.563 -1.113 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.596 9.476 -2.197 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.286 9.449 0.829 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.334 7.986 0.378 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.845 7.225 -0.176 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -0.742 7.976 -1.354 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.085 10.469 0.306 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.494 10.460 -1.427 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.418 11.481 -0.299 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.176 10.840 -3.165 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.348 10.662 -4.036 1.00 0.00 C ATOM 1089 C PRO A 67 -6.493 9.218 -4.522 1.00 0.00 C ATOM 1090 O PRO A 67 -7.295 8.459 -3.987 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.057 11.628 -5.182 1.00 0.00 C ATOM 1092 CG PRO A 67 -4.547 11.844 -5.212 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.003 11.451 -3.834 1.00 0.00 C ATOM 0 HA PRO A 67 -7.293 10.863 -3.532 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -6.407 11.218 -6.130 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.579 12.573 -5.031 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.088 11.239 -5.993 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -4.312 12.885 -5.435 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.174 10.747 -3.915 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.633 12.317 -3.286 1.00 0.00 H new ATOM 1101 N VAL A 68 -5.697 8.847 -5.532 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.723 7.488 -6.089 1.00 0.00 C ATOM 1103 C VAL A 68 -4.852 7.458 -7.353 1.00 0.00 C ATOM 1104 O VAL A 68 -4.522 8.499 -7.921 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.196 7.031 -6.377 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.339 6.286 -7.719 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.669 6.097 -5.249 1.00 0.00 C ATOM 0 H VAL A 68 -5.026 9.470 -5.981 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.316 6.781 -5.366 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.805 7.934 -6.429 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.379 5.994 -7.864 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.029 6.941 -8.533 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.710 5.396 -7.710 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.692 5.778 -5.446 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -7.019 5.223 -5.203 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.631 6.628 -4.298 1.00 0.00 H new ATOM 1117 N THR A 69 -4.491 6.252 -7.782 1.00 0.00 N ATOM 1118 CA THR A 69 -3.663 6.094 -8.975 1.00 0.00 C ATOM 1119 C THR A 69 -4.388 6.646 -10.200 1.00 0.00 C ATOM 1120 O THR A 69 -5.617 6.647 -10.265 1.00 0.00 O ATOM 1121 CB THR A 69 -3.338 4.616 -9.210 1.00 0.00 C ATOM 1122 OG1 THR A 69 -4.371 3.812 -8.660 1.00 0.00 O ATOM 1123 CG2 THR A 69 -2.008 4.272 -8.538 1.00 0.00 C ATOM 0 H THR A 69 -4.755 5.378 -7.327 1.00 0.00 H new ATOM 0 HA THR A 69 -2.737 6.647 -8.820 1.00 0.00 H new ATOM 0 HB THR A 69 -3.261 4.426 -10.281 1.00 0.00 H new ATOM 0 HG1 THR A 69 -4.450 2.983 -9.177 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.777 3.220 -8.705 1.00 0.00 H new ATOM 0 HG22 THR A 69 -1.216 4.889 -8.962 1.00 0.00 H new ATOM 0 HG23 THR A 69 -2.082 4.461 -7.467 1.00 0.00 H new