USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 465 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 45 CYS SG : rot 160:sc= -0.863 USER MOD Set 1.2: A 48 CYS SG : rot 127:sc= 0.908 USER MOD Set 1.3: A 50 ASN :FLIP amide:sc= -0.224 F(o=-14!,f=-8.9) USER MOD Set 1.4: A 66 CYS SG : rot -132:sc= 0.866 USER MOD Set 1.5: A 69 HIS : no HD1:sc= -9.59! C(o=-8.9!,f=-9.6!) USER MOD Set 2.1: A 18 CYS SG : rot 151:sc= -0.432 USER MOD Set 2.2: A 21 CYS SG : rot -53:sc= -1.75 USER MOD Set 2.3: A 39 HIS : no HE2:sc= -2.64 K(o=-6.3,f=-8.3!) USER MOD Set 2.4: A 42 CYS SG : rot -173:sc= -1.44! USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -2.7 K(o=-2.7,f=-14!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0372 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 152:sc= 0 (180deg=-0.224) USER MOD Single : A 34 ASN :FLIP amide:sc= -4.54! C(o=-7.1!,f=-4.5!) USER MOD Single : A 35 GLN : amide:sc= -0.169 K(o=-0.17,f=-2!) USER MOD Single : A 36 GLN : amide:sc= -1.99 K(o=-2,f=-2.7!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot -42:sc= 0.685 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN :FLIP amide:sc= 0.47 F(o=-2.3!,f=0.47) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= -0.146 USER MOD Single : A 56 THR OG1 : rot -43:sc= 1.21 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= -0.0167 USER MOD Single : A 61 HIS :FLIP no HD1:sc= -0.633 F(o=-1.2,f=-0.63) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ -115:sc= -0.0758 (180deg=-1.12) USER MOD Single : A 71 ASN : amide:sc= -0.95 X(o=-0.95,f=-0.8) USER MOD Single : A 72 GLN : amide:sc= -0.157 K(o=-0.16,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 16 -14.021 -4.761 -13.673 1.00 0.00 N ATOM 201 CA GLU A 16 -12.768 -4.453 -12.995 1.00 0.00 C ATOM 202 C GLU A 16 -13.028 -3.867 -11.610 1.00 0.00 C ATOM 203 O GLU A 16 -14.029 -3.185 -11.390 1.00 0.00 O ATOM 204 CB GLU A 16 -11.939 -3.473 -13.828 1.00 0.00 C ATOM 205 CG GLU A 16 -11.392 -4.076 -15.111 1.00 0.00 C ATOM 206 CD GLU A 16 -10.478 -3.124 -15.859 1.00 0.00 C ATOM 207 OE1 GLU A 16 -10.845 -1.940 -16.006 1.00 0.00 O ATOM 208 OE2 GLU A 16 -9.394 -3.565 -16.296 1.00 0.00 O ATOM 0 HA GLU A 16 -12.210 -5.382 -12.878 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -12.555 -2.609 -14.076 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -11.108 -3.109 -13.224 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.845 -4.989 -14.875 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -12.222 -4.360 -15.758 1.00 0.00 H new ATOM 215 N THR A 17 -12.120 -4.140 -10.679 1.00 0.00 N ATOM 216 CA THR A 17 -12.251 -3.642 -9.315 1.00 0.00 C ATOM 217 C THR A 17 -10.909 -3.162 -8.774 1.00 0.00 C ATOM 218 O THR A 17 -9.859 -3.711 -9.111 1.00 0.00 O ATOM 219 CB THR A 17 -12.814 -4.724 -8.374 1.00 0.00 C ATOM 220 OG1 THR A 17 -13.655 -5.621 -9.107 1.00 0.00 O ATOM 221 CG2 THR A 17 -13.605 -4.094 -7.237 1.00 0.00 C ATOM 0 H THR A 17 -11.286 -4.703 -10.844 1.00 0.00 H new ATOM 0 HA THR A 17 -12.946 -2.803 -9.350 1.00 0.00 H new ATOM 0 HB THR A 17 -11.976 -5.277 -7.950 1.00 0.00 H new ATOM 0 HG1 THR A 17 -14.008 -6.307 -8.502 1.00 0.00 H new ATOM 0 HG21 THR A 17 -13.993 -4.877 -6.586 1.00 0.00 H new ATOM 0 HG22 THR A 17 -12.954 -3.434 -6.663 1.00 0.00 H new ATOM 0 HG23 THR A 17 -14.435 -3.519 -7.646 1.00 0.00 H new ATOM 229 N CYS A 18 -10.949 -2.135 -7.931 1.00 0.00 N ATOM 230 CA CYS A 18 -9.737 -1.581 -7.342 1.00 0.00 C ATOM 231 C CYS A 18 -9.130 -2.551 -6.332 1.00 0.00 C ATOM 232 O CYS A 18 -9.815 -3.032 -5.429 1.00 0.00 O ATOM 233 CB CYS A 18 -10.040 -0.244 -6.663 1.00 0.00 C ATOM 234 SG CYS A 18 -8.560 0.652 -6.092 1.00 0.00 S ATOM 0 H CYS A 18 -11.809 -1.670 -7.641 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.015 -1.419 -8.143 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.589 0.389 -7.360 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.695 -0.422 -5.810 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.791 1.931 -6.116 1.00 0.00 H new ATOM 239 N VAL A 19 -7.841 -2.833 -6.491 1.00 0.00 N ATOM 240 CA VAL A 19 -7.141 -3.744 -5.593 1.00 0.00 C ATOM 241 C VAL A 19 -6.677 -3.024 -4.332 1.00 0.00 C ATOM 242 O VAL A 19 -5.847 -3.537 -3.583 1.00 0.00 O ATOM 243 CB VAL A 19 -5.922 -4.386 -6.282 1.00 0.00 C ATOM 244 CG1 VAL A 19 -6.361 -5.215 -7.479 1.00 0.00 C ATOM 245 CG2 VAL A 19 -4.924 -3.317 -6.701 1.00 0.00 C ATOM 0 H VAL A 19 -7.260 -2.444 -7.233 1.00 0.00 H new ATOM 0 HA VAL A 19 -7.849 -4.527 -5.322 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.432 -5.050 -5.570 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.487 -5.661 -7.953 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.036 -6.004 -7.147 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -6.876 -4.575 -8.196 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.069 -3.788 -7.186 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.401 -2.626 -7.396 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -4.586 -2.770 -5.821 1.00 0.00 H new ATOM 255 N GLU A 20 -7.220 -1.832 -4.104 1.00 0.00 N ATOM 256 CA GLU A 20 -6.861 -1.041 -2.932 1.00 0.00 C ATOM 257 C GLU A 20 -8.072 -0.826 -2.029 1.00 0.00 C ATOM 258 O GLU A 20 -8.093 -1.276 -0.883 1.00 0.00 O ATOM 259 CB GLU A 20 -6.283 0.310 -3.360 1.00 0.00 C ATOM 260 CG GLU A 20 -4.914 0.208 -4.012 1.00 0.00 C ATOM 261 CD GLU A 20 -4.073 1.452 -3.801 1.00 0.00 C ATOM 262 OE1 GLU A 20 -3.511 1.607 -2.696 1.00 0.00 O ATOM 263 OE2 GLU A 20 -3.977 2.270 -4.739 1.00 0.00 O ATOM 0 H GLU A 20 -7.909 -1.393 -4.715 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.105 -1.591 -2.371 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.973 0.787 -4.056 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.213 0.959 -2.487 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.386 -0.656 -3.607 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.037 0.034 -5.081 1.00 0.00 H new ATOM 270 N CYS A 21 -9.078 -0.134 -2.553 1.00 0.00 N ATOM 271 CA CYS A 21 -10.292 0.143 -1.795 1.00 0.00 C ATOM 272 C CYS A 21 -11.366 -0.902 -2.087 1.00 0.00 C ATOM 273 O CYS A 21 -12.294 -1.088 -1.301 1.00 0.00 O ATOM 274 CB CYS A 21 -10.820 1.539 -2.130 1.00 0.00 C ATOM 275 SG CYS A 21 -11.230 1.777 -3.889 1.00 0.00 S ATOM 0 H CYS A 21 -9.076 0.245 -3.500 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.046 0.100 -0.734 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.710 1.732 -1.531 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.073 2.278 -1.839 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.211 1.439 -4.622 1.00 0.00 H new ATOM 280 N GLN A 22 -11.230 -1.581 -3.221 1.00 0.00 N ATOM 281 CA GLN A 22 -12.188 -2.607 -3.617 1.00 0.00 C ATOM 282 C GLN A 22 -13.489 -1.978 -4.104 1.00 0.00 C ATOM 283 O GLN A 22 -14.573 -2.323 -3.632 1.00 0.00 O ATOM 284 CB GLN A 22 -12.470 -3.550 -2.445 1.00 0.00 C ATOM 285 CG GLN A 22 -11.222 -3.958 -1.679 1.00 0.00 C ATOM 286 CD GLN A 22 -10.019 -4.148 -2.581 1.00 0.00 C ATOM 287 OE1 GLN A 22 -9.209 -3.237 -2.755 1.00 0.00 O ATOM 288 NE2 GLN A 22 -9.896 -5.336 -3.162 1.00 0.00 N ATOM 0 H GLN A 22 -10.466 -1.440 -3.882 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.753 -3.178 -4.437 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -13.165 -3.066 -1.759 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -12.965 -4.446 -2.821 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.994 -3.198 -0.932 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.418 -4.885 -1.141 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -10.591 -6.062 -2.990 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.107 -5.522 -3.781 1.00 0.00 H new ATOM 297 N LYS A 23 -13.375 -1.053 -5.050 1.00 0.00 N ATOM 298 CA LYS A 23 -14.542 -0.375 -5.603 1.00 0.00 C ATOM 299 C LYS A 23 -14.556 -0.470 -7.125 1.00 0.00 C ATOM 300 O LYS A 23 -13.555 -0.188 -7.785 1.00 0.00 O ATOM 301 CB LYS A 23 -14.555 1.094 -5.173 1.00 0.00 C ATOM 302 CG LYS A 23 -15.240 1.331 -3.839 1.00 0.00 C ATOM 303 CD LYS A 23 -14.345 0.940 -2.675 1.00 0.00 C ATOM 304 CE LYS A 23 -15.088 1.018 -1.350 1.00 0.00 C ATOM 305 NZ LYS A 23 -15.745 -0.273 -1.005 1.00 0.00 N ATOM 0 H LYS A 23 -12.486 -0.755 -5.451 1.00 0.00 H new ATOM 0 HA LYS A 23 -15.434 -0.868 -5.218 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.528 1.456 -5.114 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -15.057 1.684 -5.940 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -15.514 2.382 -3.751 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -16.165 0.756 -3.797 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.973 -0.073 -2.825 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -13.476 1.598 -2.646 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.391 1.293 -0.559 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -15.840 1.806 -1.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -16.240 -0.178 -0.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -16.429 -0.524 -1.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -15.025 -1.020 -0.931 1.00 0.00 H new ATOM 319 N THR A 24 -15.697 -0.869 -7.678 1.00 0.00 N ATOM 320 CA THR A 24 -15.842 -1.001 -9.123 1.00 0.00 C ATOM 321 C THR A 24 -15.126 0.130 -9.852 1.00 0.00 C ATOM 322 O THR A 24 -15.612 1.261 -9.894 1.00 0.00 O ATOM 323 CB THR A 24 -17.324 -1.009 -9.540 1.00 0.00 C ATOM 324 OG1 THR A 24 -18.091 -1.783 -8.611 1.00 0.00 O ATOM 325 CG2 THR A 24 -17.489 -1.581 -10.940 1.00 0.00 C ATOM 0 H THR A 24 -16.535 -1.107 -7.147 1.00 0.00 H new ATOM 0 HA THR A 24 -15.389 -1.953 -9.401 1.00 0.00 H new ATOM 0 HB THR A 24 -17.684 0.020 -9.539 1.00 0.00 H new ATOM 0 HG1 THR A 24 -19.033 -1.781 -8.883 1.00 0.00 H new ATOM 0 HG21 THR A 24 -18.544 -1.577 -11.213 1.00 0.00 H new ATOM 0 HG22 THR A 24 -16.928 -0.973 -11.650 1.00 0.00 H new ATOM 0 HG23 THR A 24 -17.113 -2.604 -10.962 1.00 0.00 H new ATOM 333 N VAL A 25 -13.969 -0.181 -10.427 1.00 0.00 N ATOM 334 CA VAL A 25 -13.187 0.809 -11.158 1.00 0.00 C ATOM 335 C VAL A 25 -13.804 1.100 -12.521 1.00 0.00 C ATOM 336 O VAL A 25 -14.000 0.194 -13.331 1.00 0.00 O ATOM 337 CB VAL A 25 -11.732 0.343 -11.353 1.00 0.00 C ATOM 338 CG1 VAL A 25 -10.960 1.343 -12.200 1.00 0.00 C ATOM 339 CG2 VAL A 25 -11.054 0.135 -10.008 1.00 0.00 C ATOM 0 H VAL A 25 -13.552 -1.112 -10.401 1.00 0.00 H new ATOM 0 HA VAL A 25 -13.191 1.720 -10.559 1.00 0.00 H new ATOM 0 HB VAL A 25 -11.742 -0.611 -11.880 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.934 0.997 -12.327 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.435 1.436 -13.177 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.957 2.314 -11.704 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -10.027 -0.194 -10.165 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -11.054 1.072 -9.452 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.595 -0.623 -9.441 1.00 0.00 H new ATOM 349 N TYR A 26 -14.108 2.369 -12.768 1.00 0.00 N ATOM 350 CA TYR A 26 -14.705 2.780 -14.034 1.00 0.00 C ATOM 351 C TYR A 26 -13.639 2.935 -15.114 1.00 0.00 C ATOM 352 O TYR A 26 -12.445 3.042 -14.833 1.00 0.00 O ATOM 353 CB TYR A 26 -15.466 4.095 -13.860 1.00 0.00 C ATOM 354 CG TYR A 26 -16.927 3.909 -13.519 1.00 0.00 C ATOM 355 CD1 TYR A 26 -17.311 3.254 -12.355 1.00 0.00 C ATOM 356 CD2 TYR A 26 -17.924 4.387 -14.361 1.00 0.00 C ATOM 357 CE1 TYR A 26 -18.645 3.081 -12.040 1.00 0.00 C ATOM 358 CE2 TYR A 26 -19.260 4.219 -14.053 1.00 0.00 C ATOM 359 CZ TYR A 26 -19.615 3.565 -12.892 1.00 0.00 C ATOM 360 OH TYR A 26 -20.945 3.395 -12.582 1.00 0.00 O ATOM 0 H TYR A 26 -13.951 3.131 -12.109 1.00 0.00 H new ATOM 0 HA TYR A 26 -15.403 2.003 -14.347 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -14.989 4.679 -13.073 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -15.387 4.675 -14.780 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -16.554 2.874 -11.685 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -17.650 4.899 -15.272 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -18.926 2.569 -11.131 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -20.022 4.598 -14.718 1.00 0.00 H new ATOM 0 HH TYR A 26 -21.498 3.795 -13.285 1.00 0.00 H new ATOM 370 N PRO A 27 -14.079 2.948 -16.381 1.00 0.00 N ATOM 371 CA PRO A 27 -13.180 3.091 -17.530 1.00 0.00 C ATOM 372 C PRO A 27 -12.575 4.488 -17.622 1.00 0.00 C ATOM 373 O PRO A 27 -11.843 4.796 -18.563 1.00 0.00 O ATOM 374 CB PRO A 27 -14.093 2.823 -18.730 1.00 0.00 C ATOM 375 CG PRO A 27 -15.459 3.174 -18.251 1.00 0.00 C ATOM 376 CD PRO A 27 -15.489 2.825 -16.789 1.00 0.00 C ATOM 0 HA PRO A 27 -12.327 2.416 -17.467 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -13.806 3.430 -19.589 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -14.039 1.781 -19.044 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -15.665 4.233 -18.403 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -16.219 2.619 -18.800 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -16.131 3.503 -16.227 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -15.869 1.817 -16.624 1.00 0.00 H new ATOM 384 N MET A 28 -12.885 5.328 -16.641 1.00 0.00 N ATOM 385 CA MET A 28 -12.369 6.692 -16.611 1.00 0.00 C ATOM 386 C MET A 28 -11.273 6.836 -15.560 1.00 0.00 C ATOM 387 O MET A 28 -10.387 7.681 -15.687 1.00 0.00 O ATOM 388 CB MET A 28 -13.500 7.681 -16.325 1.00 0.00 C ATOM 389 CG MET A 28 -13.983 7.651 -14.884 1.00 0.00 C ATOM 390 SD MET A 28 -15.667 8.270 -14.703 1.00 0.00 S ATOM 391 CE MET A 28 -16.042 7.748 -13.031 1.00 0.00 C ATOM 0 H MET A 28 -13.491 5.089 -15.856 1.00 0.00 H new ATOM 0 HA MET A 28 -11.941 6.914 -17.589 1.00 0.00 H new ATOM 0 HB2 MET A 28 -13.160 8.688 -16.565 1.00 0.00 H new ATOM 0 HB3 MET A 28 -14.339 7.462 -16.986 1.00 0.00 H new ATOM 0 HG2 MET A 28 -13.934 6.629 -14.510 1.00 0.00 H new ATOM 0 HG3 MET A 28 -13.312 8.249 -14.267 1.00 0.00 H new ATOM 0 HE1 MET A 28 -16.773 8.428 -12.593 1.00 0.00 H new ATOM 0 HE2 MET A 28 -16.451 6.738 -13.048 1.00 0.00 H new ATOM 0 HE3 MET A 28 -15.131 7.760 -12.433 1.00 0.00 H new ATOM 401 N GLU A 29 -11.340 6.007 -14.524 1.00 0.00 N ATOM 402 CA GLU A 29 -10.353 6.044 -13.451 1.00 0.00 C ATOM 403 C GLU A 29 -9.603 4.719 -13.355 1.00 0.00 C ATOM 404 O GLU A 29 -9.061 4.375 -12.304 1.00 0.00 O ATOM 405 CB GLU A 29 -11.031 6.357 -12.115 1.00 0.00 C ATOM 406 CG GLU A 29 -12.271 5.520 -11.851 1.00 0.00 C ATOM 407 CD GLU A 29 -12.864 5.773 -10.478 1.00 0.00 C ATOM 408 OE1 GLU A 29 -12.085 5.927 -9.514 1.00 0.00 O ATOM 409 OE2 GLU A 29 -14.107 5.817 -10.369 1.00 0.00 O ATOM 0 H GLU A 29 -12.067 5.302 -14.404 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.635 6.832 -13.680 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.316 6.197 -11.308 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.304 7.412 -12.094 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -13.020 5.737 -12.612 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -12.019 4.464 -11.945 1.00 0.00 H new ATOM 416 N ARG A 30 -9.577 3.979 -14.459 1.00 0.00 N ATOM 417 CA ARG A 30 -8.896 2.691 -14.499 1.00 0.00 C ATOM 418 C ARG A 30 -7.414 2.869 -14.815 1.00 0.00 C ATOM 419 O ARG A 30 -7.037 3.112 -15.962 1.00 0.00 O ATOM 420 CB ARG A 30 -9.545 1.779 -15.543 1.00 0.00 C ATOM 421 CG ARG A 30 -8.880 0.417 -15.659 1.00 0.00 C ATOM 422 CD ARG A 30 -9.019 -0.152 -17.062 1.00 0.00 C ATOM 423 NE ARG A 30 -8.435 -1.486 -17.172 1.00 0.00 N ATOM 424 CZ ARG A 30 -8.005 -2.009 -18.315 1.00 0.00 C ATOM 425 NH1 ARG A 30 -8.092 -1.313 -19.440 1.00 0.00 N ATOM 426 NH2 ARG A 30 -7.486 -3.230 -18.333 1.00 0.00 N ATOM 0 H ARG A 30 -10.020 4.250 -15.337 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.987 2.229 -13.516 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.596 1.640 -15.289 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -9.514 2.273 -16.514 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.824 0.503 -15.403 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.327 -0.270 -14.940 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.074 -0.195 -17.333 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.534 0.516 -17.774 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.353 -2.047 -16.324 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.490 -0.374 -19.429 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.761 -1.717 -20.316 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.417 -3.768 -17.469 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.156 -3.631 -19.211 1.00 0.00 H new ATOM 440 N LEU A 31 -6.577 2.748 -13.790 1.00 0.00 N ATOM 441 CA LEU A 31 -5.136 2.896 -13.958 1.00 0.00 C ATOM 442 C LEU A 31 -4.425 1.559 -13.769 1.00 0.00 C ATOM 443 O LEU A 31 -4.421 0.995 -12.674 1.00 0.00 O ATOM 444 CB LEU A 31 -4.590 3.922 -12.962 1.00 0.00 C ATOM 445 CG LEU A 31 -3.076 4.134 -12.981 1.00 0.00 C ATOM 446 CD1 LEU A 31 -2.736 5.582 -12.663 1.00 0.00 C ATOM 447 CD2 LEU A 31 -2.394 3.196 -11.996 1.00 0.00 C ATOM 0 H LEU A 31 -6.872 2.548 -12.834 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.947 3.246 -14.973 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.074 4.880 -13.155 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.881 3.615 -11.958 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.709 3.907 -13.982 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.654 5.714 -12.681 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.194 6.235 -13.406 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.116 5.836 -11.674 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.317 3.361 -12.023 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.766 3.391 -10.990 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.610 2.163 -12.268 1.00 0.00 H new ATOM 459 N LEU A 32 -3.824 1.059 -14.842 1.00 0.00 N ATOM 460 CA LEU A 32 -3.107 -0.211 -14.795 1.00 0.00 C ATOM 461 C LEU A 32 -1.778 -0.059 -14.062 1.00 0.00 C ATOM 462 O LEU A 32 -0.988 0.833 -14.367 1.00 0.00 O ATOM 463 CB LEU A 32 -2.864 -0.735 -16.212 1.00 0.00 C ATOM 464 CG LEU A 32 -2.818 -2.255 -16.366 1.00 0.00 C ATOM 465 CD1 LEU A 32 -1.743 -2.850 -15.470 1.00 0.00 C ATOM 466 CD2 LEU A 32 -4.176 -2.865 -16.052 1.00 0.00 C ATOM 0 H LEU A 32 -3.818 1.513 -15.755 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.722 -0.927 -14.250 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.650 -0.348 -16.861 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.921 -0.324 -16.573 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.569 -2.489 -17.401 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.725 -3.933 -15.593 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.772 -2.438 -15.744 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.960 -2.607 -14.430 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.124 -3.948 -16.167 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.456 -2.622 -15.027 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.923 -2.463 -16.737 1.00 0.00 H new ATOM 478 N ALA A 33 -1.538 -0.939 -13.095 1.00 0.00 N ATOM 479 CA ALA A 33 -0.304 -0.906 -12.321 1.00 0.00 C ATOM 480 C ALA A 33 0.071 -2.299 -11.825 1.00 0.00 C ATOM 481 O ALA A 33 -0.648 -2.898 -11.027 1.00 0.00 O ATOM 482 CB ALA A 33 -0.441 0.054 -11.148 1.00 0.00 C ATOM 0 H ALA A 33 -2.183 -1.684 -12.829 1.00 0.00 H new ATOM 0 HA ALA A 33 0.495 -0.553 -12.974 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.489 0.068 -10.579 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.654 1.056 -11.521 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.256 -0.274 -10.503 1.00 0.00 H new ATOM 488 N ASN A 34 1.202 -2.808 -12.305 1.00 0.00 N ATOM 489 CA ASN A 34 1.671 -4.131 -11.911 1.00 0.00 C ATOM 490 C ASN A 34 0.676 -5.209 -12.331 1.00 0.00 C ATOM 491 O ASN A 34 0.433 -6.163 -11.594 1.00 0.00 O ATOM 492 CB ASN A 34 1.892 -4.187 -10.398 1.00 0.00 C ATOM 493 CG ASN A 34 3.202 -3.546 -9.981 1.00 0.00 C ATOM 494 OD1 ASN A 34 3.184 -2.844 -8.854 1.00 0.00 O flip ATOM 495 ND2 ASN A 34 4.217 -3.681 -10.664 1.00 0.00 N flip ATOM 0 H ASN A 34 1.809 -2.324 -12.967 1.00 0.00 H new ATOM 0 HA ASN A 34 2.618 -4.319 -12.417 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.067 -3.683 -9.894 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.878 -5.226 -10.070 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.184 -4.230 -11.523 1.00 0.00 H new ATOM 0 HD22 ASN A 34 5.091 -3.244 -10.371 1.00 0.00 H new ATOM 502 N GLN A 35 0.106 -5.048 -13.521 1.00 0.00 N ATOM 503 CA GLN A 35 -0.863 -6.007 -14.039 1.00 0.00 C ATOM 504 C GLN A 35 -2.083 -6.095 -13.128 1.00 0.00 C ATOM 505 O GLN A 35 -2.605 -7.181 -12.879 1.00 0.00 O ATOM 506 CB GLN A 35 -0.218 -7.387 -14.183 1.00 0.00 C ATOM 507 CG GLN A 35 1.008 -7.395 -15.081 1.00 0.00 C ATOM 508 CD GLN A 35 1.208 -8.722 -15.785 1.00 0.00 C ATOM 509 OE1 GLN A 35 0.413 -9.649 -15.624 1.00 0.00 O ATOM 510 NE2 GLN A 35 2.273 -8.822 -16.572 1.00 0.00 N ATOM 0 H GLN A 35 0.298 -4.264 -14.144 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.190 -5.662 -15.020 1.00 0.00 H new ATOM 0 HB2 GLN A 35 0.063 -7.752 -13.195 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -0.955 -8.083 -14.582 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.914 -6.604 -15.825 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.892 -7.168 -14.485 1.00 0.00 H new ATOM 0 HE21 GLN A 35 2.906 -8.029 -16.677 1.00 0.00 H new ATOM 0 HE22 GLN A 35 2.458 -9.692 -17.072 1.00 0.00 H new ATOM 519 N GLN A 36 -2.530 -4.945 -12.634 1.00 0.00 N ATOM 520 CA GLN A 36 -3.688 -4.894 -11.749 1.00 0.00 C ATOM 521 C GLN A 36 -4.411 -3.557 -11.876 1.00 0.00 C ATOM 522 O GLN A 36 -3.817 -2.553 -12.268 1.00 0.00 O ATOM 523 CB GLN A 36 -3.259 -5.119 -10.298 1.00 0.00 C ATOM 524 CG GLN A 36 -3.161 -6.587 -9.914 1.00 0.00 C ATOM 525 CD GLN A 36 -3.306 -6.809 -8.421 1.00 0.00 C ATOM 526 OE1 GLN A 36 -4.248 -7.458 -7.967 1.00 0.00 O ATOM 527 NE2 GLN A 36 -2.369 -6.271 -7.649 1.00 0.00 N ATOM 0 H GLN A 36 -2.109 -4.037 -12.831 1.00 0.00 H new ATOM 0 HA GLN A 36 -4.374 -5.688 -12.044 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -2.291 -4.644 -10.136 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -3.971 -4.626 -9.636 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -3.934 -7.148 -10.438 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -2.201 -6.982 -10.245 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.605 -5.740 -8.068 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -2.413 -6.388 -6.637 1.00 0.00 H new ATOM 536 N VAL A 37 -5.697 -3.551 -11.541 1.00 0.00 N ATOM 537 CA VAL A 37 -6.502 -2.338 -11.617 1.00 0.00 C ATOM 538 C VAL A 37 -6.298 -1.465 -10.383 1.00 0.00 C ATOM 539 O VAL A 37 -6.507 -1.910 -9.254 1.00 0.00 O ATOM 540 CB VAL A 37 -8.000 -2.665 -11.759 1.00 0.00 C ATOM 541 CG1 VAL A 37 -8.810 -1.391 -11.947 1.00 0.00 C ATOM 542 CG2 VAL A 37 -8.228 -3.627 -12.915 1.00 0.00 C ATOM 0 H VAL A 37 -6.204 -4.373 -11.214 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.172 -1.795 -12.502 1.00 0.00 H new ATOM 0 HB VAL A 37 -8.337 -3.149 -10.842 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -9.866 -1.642 -12.046 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -8.671 -0.741 -11.083 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -8.474 -0.876 -12.847 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -9.292 -3.847 -13.001 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -7.876 -3.173 -13.841 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -7.680 -4.551 -12.733 1.00 0.00 H new ATOM 552 N PHE A 38 -5.889 -0.221 -10.606 1.00 0.00 N ATOM 553 CA PHE A 38 -5.656 0.715 -9.512 1.00 0.00 C ATOM 554 C PHE A 38 -6.327 2.056 -9.792 1.00 0.00 C ATOM 555 O PHE A 38 -6.489 2.454 -10.947 1.00 0.00 O ATOM 556 CB PHE A 38 -4.155 0.917 -9.297 1.00 0.00 C ATOM 557 CG PHE A 38 -3.512 -0.173 -8.488 1.00 0.00 C ATOM 558 CD1 PHE A 38 -3.495 -0.107 -7.104 1.00 0.00 C ATOM 559 CD2 PHE A 38 -2.927 -1.263 -9.111 1.00 0.00 C ATOM 560 CE1 PHE A 38 -2.904 -1.108 -6.357 1.00 0.00 C ATOM 561 CE2 PHE A 38 -2.335 -2.268 -8.369 1.00 0.00 C ATOM 562 CZ PHE A 38 -2.324 -2.191 -6.990 1.00 0.00 C ATOM 0 H PHE A 38 -5.712 0.163 -11.534 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.092 0.293 -8.606 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.662 0.977 -10.267 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.993 1.872 -8.798 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.949 0.736 -6.604 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.933 -1.329 -10.189 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.895 -1.044 -5.279 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.882 -3.112 -8.867 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.863 -2.975 -6.408 1.00 0.00 H new ATOM 572 N HIS A 39 -6.716 2.750 -8.727 1.00 0.00 N ATOM 573 CA HIS A 39 -7.370 4.048 -8.857 1.00 0.00 C ATOM 574 C HIS A 39 -6.339 5.171 -8.928 1.00 0.00 C ATOM 575 O HIS A 39 -5.499 5.312 -8.038 1.00 0.00 O ATOM 576 CB HIS A 39 -8.319 4.284 -7.683 1.00 0.00 C ATOM 577 CG HIS A 39 -9.716 3.806 -7.936 1.00 0.00 C ATOM 578 ND1 HIS A 39 -10.560 3.383 -6.932 1.00 0.00 N ATOM 579 CD2 HIS A 39 -10.416 3.688 -9.089 1.00 0.00 C ATOM 580 CE1 HIS A 39 -11.718 3.023 -7.456 1.00 0.00 C ATOM 581 NE2 HIS A 39 -11.657 3.199 -8.763 1.00 0.00 N ATOM 0 H HIS A 39 -6.590 2.436 -7.765 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.944 4.047 -9.783 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.925 3.779 -6.801 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -8.344 5.350 -7.455 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -10.327 3.353 -5.939 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -10.064 3.933 -10.080 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -12.570 2.648 -6.908 1.00 0.00 H new ATOM 589 N ILE A 40 -6.409 5.966 -9.990 1.00 0.00 N ATOM 590 CA ILE A 40 -5.482 7.076 -10.175 1.00 0.00 C ATOM 591 C ILE A 40 -5.188 7.773 -8.851 1.00 0.00 C ATOM 592 O ILE A 40 -4.136 8.388 -8.682 1.00 0.00 O ATOM 593 CB ILE A 40 -6.034 8.109 -11.175 1.00 0.00 C ATOM 594 CG1 ILE A 40 -6.014 7.538 -12.595 1.00 0.00 C ATOM 595 CG2 ILE A 40 -5.228 9.397 -11.105 1.00 0.00 C ATOM 596 CD1 ILE A 40 -7.305 6.857 -12.991 1.00 0.00 C ATOM 0 H ILE A 40 -7.098 5.862 -10.735 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.559 6.654 -10.573 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.067 8.335 -10.909 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -5.807 8.344 -13.299 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -5.195 6.823 -12.679 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -5.630 10.117 -11.818 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.289 9.810 -10.098 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.186 9.188 -11.349 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -7.218 6.477 -14.009 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -7.503 6.029 -12.310 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -8.125 7.573 -12.940 1.00 0.00 H new ATOM 608 N SER A 41 -6.125 7.671 -7.914 1.00 0.00 N ATOM 609 CA SER A 41 -5.968 8.294 -6.605 1.00 0.00 C ATOM 610 C SER A 41 -5.372 7.309 -5.603 1.00 0.00 C ATOM 611 O SER A 41 -4.360 7.594 -4.961 1.00 0.00 O ATOM 612 CB SER A 41 -7.317 8.805 -6.094 1.00 0.00 C ATOM 613 OG SER A 41 -7.160 9.551 -4.900 1.00 0.00 O ATOM 0 H SER A 41 -7.001 7.163 -8.037 1.00 0.00 H new ATOM 0 HA SER A 41 -5.285 9.137 -6.711 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.786 9.427 -6.856 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.985 7.962 -5.915 1.00 0.00 H new ATOM 0 HG SER A 41 -8.036 9.868 -4.595 1.00 0.00 H new ATOM 619 N CYS A 42 -6.007 6.149 -5.474 1.00 0.00 N ATOM 620 CA CYS A 42 -5.542 5.121 -4.551 1.00 0.00 C ATOM 621 C CYS A 42 -4.063 4.819 -4.773 1.00 0.00 C ATOM 622 O CYS A 42 -3.335 4.502 -3.832 1.00 0.00 O ATOM 623 CB CYS A 42 -6.366 3.843 -4.722 1.00 0.00 C ATOM 624 SG CYS A 42 -8.119 4.021 -4.262 1.00 0.00 S ATOM 0 H CYS A 42 -6.846 5.897 -5.997 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.670 5.495 -3.535 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.305 3.521 -5.762 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -5.921 3.053 -4.117 1.00 0.00 H new ATOM 0 HG CYS A 42 -8.698 2.858 -4.302 1.00 0.00 H new ATOM 629 N PHE A 43 -3.625 4.920 -6.024 1.00 0.00 N ATOM 630 CA PHE A 43 -2.233 4.658 -6.371 1.00 0.00 C ATOM 631 C PHE A 43 -1.289 5.425 -5.449 1.00 0.00 C ATOM 632 O PHE A 43 -0.854 6.531 -5.771 1.00 0.00 O ATOM 633 CB PHE A 43 -1.967 5.043 -7.827 1.00 0.00 C ATOM 634 CG PHE A 43 -0.871 4.240 -8.468 1.00 0.00 C ATOM 635 CD1 PHE A 43 -0.836 2.862 -8.337 1.00 0.00 C ATOM 636 CD2 PHE A 43 0.124 4.865 -9.203 1.00 0.00 C ATOM 637 CE1 PHE A 43 0.173 2.121 -8.926 1.00 0.00 C ATOM 638 CE2 PHE A 43 1.135 4.130 -9.794 1.00 0.00 C ATOM 639 CZ PHE A 43 1.158 2.756 -9.656 1.00 0.00 C ATOM 0 H PHE A 43 -4.214 5.182 -6.814 1.00 0.00 H new ATOM 0 HA PHE A 43 -2.048 3.591 -6.245 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -2.884 4.915 -8.402 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -1.707 6.100 -7.873 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.605 2.360 -7.769 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.109 5.939 -9.315 1.00 0.00 H new ATOM 0 HE1 PHE A 43 0.190 1.047 -8.815 1.00 0.00 H new ATOM 0 HE2 PHE A 43 1.905 4.629 -10.363 1.00 0.00 H new ATOM 0 HZ PHE A 43 1.945 2.179 -10.118 1.00 0.00 H new ATOM 649 N ARG A 44 -0.978 4.830 -4.303 1.00 0.00 N ATOM 650 CA ARG A 44 -0.087 5.457 -3.334 1.00 0.00 C ATOM 651 C ARG A 44 0.864 4.431 -2.725 1.00 0.00 C ATOM 652 O ARG A 44 0.685 3.225 -2.897 1.00 0.00 O ATOM 653 CB ARG A 44 -0.899 6.135 -2.228 1.00 0.00 C ATOM 654 CG ARG A 44 -1.965 7.085 -2.750 1.00 0.00 C ATOM 655 CD ARG A 44 -2.728 7.744 -1.612 1.00 0.00 C ATOM 656 NE ARG A 44 -3.617 8.801 -2.089 1.00 0.00 N ATOM 657 CZ ARG A 44 -4.008 9.826 -1.340 1.00 0.00 C ATOM 658 NH1 ARG A 44 -3.591 9.932 -0.086 1.00 0.00 N ATOM 659 NH2 ARG A 44 -4.817 10.747 -1.846 1.00 0.00 N ATOM 0 H ARG A 44 -1.330 3.915 -4.022 1.00 0.00 H new ATOM 0 HA ARG A 44 0.504 6.209 -3.856 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.375 5.368 -1.617 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.221 6.686 -1.577 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.499 7.852 -3.369 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.660 6.539 -3.388 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.312 6.991 -1.083 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -2.021 8.161 -0.895 1.00 0.00 H new ATOM 0 HE ARG A 44 -3.956 8.749 -3.050 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -2.968 9.225 0.306 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -3.893 10.720 0.487 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -5.139 10.668 -2.811 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -5.117 11.534 -1.271 1.00 0.00 H new ATOM 673 N CYS A 45 1.875 4.918 -2.013 1.00 0.00 N ATOM 674 CA CYS A 45 2.855 4.044 -1.380 1.00 0.00 C ATOM 675 C CYS A 45 2.282 3.411 -0.115 1.00 0.00 C ATOM 676 O CYS A 45 1.586 4.067 0.660 1.00 0.00 O ATOM 677 CB CYS A 45 4.124 4.828 -1.041 1.00 0.00 C ATOM 678 SG CYS A 45 5.355 3.877 -0.093 1.00 0.00 S ATOM 0 H CYS A 45 2.037 5.913 -1.860 1.00 0.00 H new ATOM 0 HA CYS A 45 3.104 3.249 -2.083 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.583 5.174 -1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.849 5.715 -0.471 1.00 0.00 H new ATOM 0 HG CYS A 45 6.524 4.430 -0.223 1.00 0.00 H new ATOM 683 N SER A 46 2.580 2.132 0.087 1.00 0.00 N ATOM 684 CA SER A 46 2.093 1.408 1.256 1.00 0.00 C ATOM 685 C SER A 46 2.958 1.703 2.477 1.00 0.00 C ATOM 686 O SER A 46 3.010 0.913 3.420 1.00 0.00 O ATOM 687 CB SER A 46 2.075 -0.096 0.980 1.00 0.00 C ATOM 688 OG SER A 46 1.486 -0.805 2.056 1.00 0.00 O ATOM 0 H SER A 46 3.157 1.575 -0.544 1.00 0.00 H new ATOM 0 HA SER A 46 1.077 1.744 1.463 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.520 -0.294 0.063 1.00 0.00 H new ATOM 0 HB3 SER A 46 3.093 -0.452 0.820 1.00 0.00 H new ATOM 0 HG SER A 46 1.807 -0.436 2.905 1.00 0.00 H new ATOM 694 N TYR A 47 3.636 2.845 2.452 1.00 0.00 N ATOM 695 CA TYR A 47 4.502 3.244 3.555 1.00 0.00 C ATOM 696 C TYR A 47 4.223 4.684 3.973 1.00 0.00 C ATOM 697 O TYR A 47 3.841 4.950 5.113 1.00 0.00 O ATOM 698 CB TYR A 47 5.972 3.091 3.159 1.00 0.00 C ATOM 699 CG TYR A 47 6.921 3.111 4.336 1.00 0.00 C ATOM 700 CD1 TYR A 47 7.020 4.229 5.155 1.00 0.00 C ATOM 701 CD2 TYR A 47 7.720 2.012 4.627 1.00 0.00 C ATOM 702 CE1 TYR A 47 7.887 4.252 6.231 1.00 0.00 C ATOM 703 CE2 TYR A 47 8.588 2.026 5.702 1.00 0.00 C ATOM 704 CZ TYR A 47 8.668 3.148 6.500 1.00 0.00 C ATOM 705 OH TYR A 47 9.533 3.165 7.570 1.00 0.00 O ATOM 0 H TYR A 47 3.603 3.511 1.680 1.00 0.00 H new ATOM 0 HA TYR A 47 4.292 2.592 4.403 1.00 0.00 H new ATOM 0 HB2 TYR A 47 6.098 2.154 2.617 1.00 0.00 H new ATOM 0 HB3 TYR A 47 6.240 3.894 2.473 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.409 5.095 4.947 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.662 1.133 4.003 1.00 0.00 H new ATOM 0 HE1 TYR A 47 7.952 5.129 6.857 1.00 0.00 H new ATOM 0 HE2 TYR A 47 9.201 1.163 5.916 1.00 0.00 H new ATOM 0 HH TYR A 47 10.008 2.309 7.620 1.00 0.00 H new ATOM 715 N CYS A 48 4.417 5.612 3.041 1.00 0.00 N ATOM 716 CA CYS A 48 4.187 7.026 3.309 1.00 0.00 C ATOM 717 C CYS A 48 2.798 7.450 2.841 1.00 0.00 C ATOM 718 O CYS A 48 2.227 8.412 3.351 1.00 0.00 O ATOM 719 CB CYS A 48 5.253 7.878 2.617 1.00 0.00 C ATOM 720 SG CYS A 48 5.626 7.359 0.911 1.00 0.00 S ATOM 0 H CYS A 48 4.733 5.409 2.093 1.00 0.00 H new ATOM 0 HA CYS A 48 4.251 7.181 4.386 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.922 8.916 2.606 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.170 7.842 3.205 1.00 0.00 H new ATOM 0 HG CYS A 48 5.508 8.378 0.112 1.00 0.00 H new ATOM 725 N ASN A 49 2.261 6.723 1.866 1.00 0.00 N ATOM 726 CA ASN A 49 0.939 7.023 1.328 1.00 0.00 C ATOM 727 C ASN A 49 0.974 8.287 0.475 1.00 0.00 C ATOM 728 O ASN A 49 0.216 9.228 0.710 1.00 0.00 O ATOM 729 CB ASN A 49 -0.071 7.189 2.465 1.00 0.00 C ATOM 730 CG ASN A 49 -1.494 6.912 2.019 1.00 0.00 C ATOM 731 OD1 ASN A 49 -2.223 7.968 1.679 1.00 0.00 O flip ATOM 732 ND2 ASN A 49 -1.931 5.762 1.981 1.00 0.00 N flip ATOM 0 H ASN A 49 2.721 5.922 1.433 1.00 0.00 H new ATOM 0 HA ASN A 49 0.632 6.189 0.697 1.00 0.00 H new ATOM 0 HB2 ASN A 49 0.189 6.514 3.280 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -0.007 8.203 2.859 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -1.334 4.980 2.252 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -2.890 5.591 1.679 1.00 0.00 H new ATOM 739 N ASN A 50 1.858 8.301 -0.517 1.00 0.00 N ATOM 740 CA ASN A 50 1.992 9.450 -1.406 1.00 0.00 C ATOM 741 C ASN A 50 1.609 9.078 -2.836 1.00 0.00 C ATOM 742 O ASN A 50 2.155 8.137 -3.412 1.00 0.00 O ATOM 743 CB ASN A 50 3.425 9.983 -1.372 1.00 0.00 C ATOM 744 CG ASN A 50 3.839 10.442 0.013 1.00 0.00 C ATOM 745 OD1 ASN A 50 5.065 10.114 0.402 1.00 0.00 O flip ATOM 746 ND2 ASN A 50 3.065 11.083 0.724 1.00 0.00 N flip ATOM 0 H ASN A 50 2.492 7.530 -0.726 1.00 0.00 H new ATOM 0 HA ASN A 50 1.314 10.229 -1.058 1.00 0.00 H new ATOM 0 HB2 ASN A 50 4.107 9.204 -1.713 1.00 0.00 H new ATOM 0 HB3 ASN A 50 3.517 10.815 -2.070 1.00 0.00 H new ATOM 0 HD21 ASN A 50 2.131 11.313 0.384 1.00 0.00 H new ATOM 0 HD22 ASN A 50 3.357 11.384 1.654 1.00 0.00 H new ATOM 753 N LYS A 51 0.668 9.825 -3.403 1.00 0.00 N ATOM 754 CA LYS A 51 0.212 9.577 -4.766 1.00 0.00 C ATOM 755 C LYS A 51 1.395 9.351 -5.703 1.00 0.00 C ATOM 756 O LYS A 51 2.375 10.096 -5.672 1.00 0.00 O ATOM 757 CB LYS A 51 -0.630 10.752 -5.266 1.00 0.00 C ATOM 758 CG LYS A 51 -1.747 10.342 -6.210 1.00 0.00 C ATOM 759 CD LYS A 51 -2.555 11.543 -6.673 1.00 0.00 C ATOM 760 CE LYS A 51 -3.991 11.158 -6.994 1.00 0.00 C ATOM 761 NZ LYS A 51 -4.717 12.255 -7.692 1.00 0.00 N ATOM 0 H LYS A 51 0.206 10.608 -2.940 1.00 0.00 H new ATOM 0 HA LYS A 51 -0.401 8.676 -4.759 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -1.061 11.269 -4.409 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.020 11.464 -5.774 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -1.324 9.831 -7.075 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -2.405 9.631 -5.710 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.547 12.309 -5.898 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.088 11.979 -7.556 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -3.996 10.264 -7.618 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -4.514 10.906 -6.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -5.692 11.953 -7.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -4.734 13.100 -7.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -4.233 12.479 -8.585 1.00 0.00 H new ATOM 775 N LEU A 52 1.296 8.320 -6.535 1.00 0.00 N ATOM 776 CA LEU A 52 2.358 7.997 -7.482 1.00 0.00 C ATOM 777 C LEU A 52 1.842 8.051 -8.917 1.00 0.00 C ATOM 778 O LEU A 52 0.682 8.385 -9.158 1.00 0.00 O ATOM 779 CB LEU A 52 2.929 6.610 -7.185 1.00 0.00 C ATOM 780 CG LEU A 52 3.458 6.392 -5.767 1.00 0.00 C ATOM 781 CD1 LEU A 52 3.556 4.906 -5.456 1.00 0.00 C ATOM 782 CD2 LEU A 52 4.811 7.066 -5.592 1.00 0.00 C ATOM 0 H LEU A 52 0.492 7.694 -6.573 1.00 0.00 H new ATOM 0 HA LEU A 52 3.148 8.739 -7.371 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.153 5.870 -7.379 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.739 6.414 -7.888 1.00 0.00 H new ATOM 0 HG LEU A 52 2.757 6.844 -5.065 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.934 4.771 -4.443 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.569 4.451 -5.539 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.235 4.430 -6.163 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.172 6.900 -4.577 1.00 0.00 H new ATOM 0 HD22 LEU A 52 5.522 6.645 -6.303 1.00 0.00 H new ATOM 0 HD23 LEU A 52 4.710 8.137 -5.771 1.00 0.00 H new ATOM 794 N SER A 53 2.711 7.716 -9.865 1.00 0.00 N ATOM 795 CA SER A 53 2.344 7.727 -11.277 1.00 0.00 C ATOM 796 C SER A 53 3.192 6.735 -12.066 1.00 0.00 C ATOM 797 O SER A 53 4.394 6.601 -11.830 1.00 0.00 O ATOM 798 CB SER A 53 2.510 9.133 -11.858 1.00 0.00 C ATOM 799 OG SER A 53 1.821 10.093 -11.076 1.00 0.00 O ATOM 0 H SER A 53 3.674 7.434 -9.682 1.00 0.00 H new ATOM 0 HA SER A 53 1.299 7.429 -11.358 1.00 0.00 H new ATOM 0 HB2 SER A 53 3.569 9.388 -11.903 1.00 0.00 H new ATOM 0 HB3 SER A 53 2.133 9.154 -12.881 1.00 0.00 H new ATOM 0 HG SER A 53 1.944 10.983 -11.467 1.00 0.00 H new ATOM 805 N LEU A 54 2.558 6.041 -13.005 1.00 0.00 N ATOM 806 CA LEU A 54 3.253 5.060 -13.831 1.00 0.00 C ATOM 807 C LEU A 54 4.660 5.537 -14.176 1.00 0.00 C ATOM 808 O LEU A 54 4.850 6.323 -15.103 1.00 0.00 O ATOM 809 CB LEU A 54 2.464 4.793 -15.114 1.00 0.00 C ATOM 810 CG LEU A 54 1.019 4.327 -14.929 1.00 0.00 C ATOM 811 CD1 LEU A 54 0.285 4.323 -16.261 1.00 0.00 C ATOM 812 CD2 LEU A 54 0.982 2.946 -14.292 1.00 0.00 C ATOM 0 H LEU A 54 1.564 6.139 -13.213 1.00 0.00 H new ATOM 0 HA LEU A 54 3.333 4.134 -13.261 1.00 0.00 H new ATOM 0 HB2 LEU A 54 2.457 5.706 -15.709 1.00 0.00 H new ATOM 0 HB3 LEU A 54 2.996 4.039 -15.694 1.00 0.00 H new ATOM 0 HG LEU A 54 0.514 5.026 -14.262 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -0.741 3.989 -16.110 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.281 5.330 -16.677 1.00 0.00 H new ATOM 0 HD13 LEU A 54 0.789 3.647 -16.952 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -0.054 2.630 -14.168 1.00 0.00 H new ATOM 0 HD22 LEU A 54 1.504 2.235 -14.933 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.470 2.981 -13.318 1.00 0.00 H new ATOM 824 N GLY A 55 5.645 5.053 -13.424 1.00 0.00 N ATOM 825 CA GLY A 55 7.022 5.440 -13.668 1.00 0.00 C ATOM 826 C GLY A 55 7.788 5.697 -12.385 1.00 0.00 C ATOM 827 O GLY A 55 9.003 5.509 -12.329 1.00 0.00 O ATOM 0 H GLY A 55 5.513 4.401 -12.651 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.522 4.655 -14.235 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.040 6.339 -14.284 1.00 0.00 H new ATOM 831 N THR A 56 7.075 6.130 -11.349 1.00 0.00 N ATOM 832 CA THR A 56 7.695 6.416 -10.061 1.00 0.00 C ATOM 833 C THR A 56 7.177 5.475 -8.980 1.00 0.00 C ATOM 834 O THR A 56 7.351 5.726 -7.788 1.00 0.00 O ATOM 835 CB THR A 56 7.438 7.871 -9.625 1.00 0.00 C ATOM 836 OG1 THR A 56 8.077 8.126 -8.369 1.00 0.00 O ATOM 837 CG2 THR A 56 5.947 8.145 -9.507 1.00 0.00 C ATOM 0 H THR A 56 6.068 6.290 -11.377 1.00 0.00 H new ATOM 0 HA THR A 56 8.767 6.265 -10.186 1.00 0.00 H new ATOM 0 HB THR A 56 7.853 8.534 -10.384 1.00 0.00 H new ATOM 0 HG1 THR A 56 7.931 7.366 -7.767 1.00 0.00 H new ATOM 0 HG21 THR A 56 5.790 9.178 -9.198 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.469 7.978 -10.472 1.00 0.00 H new ATOM 0 HG23 THR A 56 5.511 7.475 -8.766 1.00 0.00 H new ATOM 845 N TYR A 57 6.539 4.389 -9.404 1.00 0.00 N ATOM 846 CA TYR A 57 5.994 3.410 -8.472 1.00 0.00 C ATOM 847 C TYR A 57 6.801 2.116 -8.506 1.00 0.00 C ATOM 848 O TYR A 57 7.553 1.865 -9.447 1.00 0.00 O ATOM 849 CB TYR A 57 4.529 3.119 -8.803 1.00 0.00 C ATOM 850 CG TYR A 57 4.348 2.062 -9.869 1.00 0.00 C ATOM 851 CD1 TYR A 57 4.267 0.716 -9.534 1.00 0.00 C ATOM 852 CD2 TYR A 57 4.258 2.409 -11.212 1.00 0.00 C ATOM 853 CE1 TYR A 57 4.102 -0.253 -10.504 1.00 0.00 C ATOM 854 CE2 TYR A 57 4.092 1.447 -12.188 1.00 0.00 C ATOM 855 CZ TYR A 57 4.015 0.117 -11.830 1.00 0.00 C ATOM 856 OH TYR A 57 3.850 -0.845 -12.800 1.00 0.00 O ATOM 0 H TYR A 57 6.387 4.165 -10.387 1.00 0.00 H new ATOM 0 HA TYR A 57 6.056 3.829 -7.468 1.00 0.00 H new ATOM 0 HB2 TYR A 57 4.017 2.799 -7.896 1.00 0.00 H new ATOM 0 HB3 TYR A 57 4.049 4.041 -9.132 1.00 0.00 H new ATOM 0 HD1 TYR A 57 4.334 0.422 -8.497 1.00 0.00 H new ATOM 0 HD2 TYR A 57 4.319 3.449 -11.497 1.00 0.00 H new ATOM 0 HE1 TYR A 57 4.041 -1.295 -10.226 1.00 0.00 H new ATOM 0 HE2 TYR A 57 4.023 1.734 -13.227 1.00 0.00 H new ATOM 0 HH TYR A 57 3.806 -0.417 -13.681 1.00 0.00 H new ATOM 866 N ALA A 58 6.638 1.297 -7.472 1.00 0.00 N ATOM 867 CA ALA A 58 7.349 0.028 -7.383 1.00 0.00 C ATOM 868 C ALA A 58 6.715 -0.885 -6.339 1.00 0.00 C ATOM 869 O ALA A 58 6.668 -0.550 -5.155 1.00 0.00 O ATOM 870 CB ALA A 58 8.816 0.266 -7.059 1.00 0.00 C ATOM 0 H ALA A 58 6.020 1.490 -6.684 1.00 0.00 H new ATOM 0 HA ALA A 58 7.279 -0.468 -8.351 1.00 0.00 H new ATOM 0 HB1 ALA A 58 9.334 -0.691 -6.996 1.00 0.00 H new ATOM 0 HB2 ALA A 58 9.268 0.873 -7.844 1.00 0.00 H new ATOM 0 HB3 ALA A 58 8.898 0.787 -6.105 1.00 0.00 H new ATOM 876 N SER A 59 6.228 -2.038 -6.785 1.00 0.00 N ATOM 877 CA SER A 59 5.592 -2.997 -5.889 1.00 0.00 C ATOM 878 C SER A 59 6.483 -4.218 -5.679 1.00 0.00 C ATOM 879 O SER A 59 7.407 -4.467 -6.454 1.00 0.00 O ATOM 880 CB SER A 59 4.237 -3.431 -6.450 1.00 0.00 C ATOM 881 OG SER A 59 3.527 -4.223 -5.514 1.00 0.00 O ATOM 0 H SER A 59 6.262 -2.331 -7.761 1.00 0.00 H new ATOM 0 HA SER A 59 5.439 -2.510 -4.926 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.648 -2.551 -6.707 1.00 0.00 H new ATOM 0 HB3 SER A 59 4.385 -3.996 -7.371 1.00 0.00 H new ATOM 0 HG SER A 59 2.664 -4.486 -5.896 1.00 0.00 H new ATOM 887 N LEU A 60 6.199 -4.976 -4.626 1.00 0.00 N ATOM 888 CA LEU A 60 6.973 -6.171 -4.312 1.00 0.00 C ATOM 889 C LEU A 60 6.055 -7.345 -3.987 1.00 0.00 C ATOM 890 O LEU A 60 5.874 -8.250 -4.803 1.00 0.00 O ATOM 891 CB LEU A 60 7.911 -5.901 -3.134 1.00 0.00 C ATOM 892 CG LEU A 60 8.860 -7.039 -2.757 1.00 0.00 C ATOM 893 CD1 LEU A 60 9.843 -7.310 -3.886 1.00 0.00 C ATOM 894 CD2 LEU A 60 9.601 -6.711 -1.469 1.00 0.00 C ATOM 0 H LEU A 60 5.438 -4.784 -3.975 1.00 0.00 H new ATOM 0 HA LEU A 60 7.566 -6.430 -5.189 1.00 0.00 H new ATOM 0 HB2 LEU A 60 8.508 -5.019 -3.366 1.00 0.00 H new ATOM 0 HB3 LEU A 60 7.305 -5.656 -2.262 1.00 0.00 H new ATOM 0 HG LEU A 60 8.269 -7.940 -2.593 1.00 0.00 H new ATOM 0 HD11 LEU A 60 10.511 -8.123 -3.600 1.00 0.00 H new ATOM 0 HD12 LEU A 60 9.295 -7.590 -4.786 1.00 0.00 H new ATOM 0 HD13 LEU A 60 10.428 -6.412 -4.082 1.00 0.00 H new ATOM 0 HD21 LEU A 60 10.272 -7.532 -1.216 1.00 0.00 H new ATOM 0 HD22 LEU A 60 10.180 -5.798 -1.605 1.00 0.00 H new ATOM 0 HD23 LEU A 60 8.882 -6.568 -0.662 1.00 0.00 H new ATOM 906 N HIS A 61 5.476 -7.323 -2.791 1.00 0.00 N ATOM 907 CA HIS A 61 4.574 -8.385 -2.359 1.00 0.00 C ATOM 908 C HIS A 61 3.121 -7.923 -2.424 1.00 0.00 C ATOM 909 O HIS A 61 2.397 -7.978 -1.431 1.00 0.00 O ATOM 910 CB HIS A 61 4.917 -8.827 -0.936 1.00 0.00 C ATOM 911 CG HIS A 61 6.342 -9.257 -0.770 1.00 0.00 C ATOM 912 ND1 HIS A 61 7.157 -9.958 -1.593 1.00 0.00 N flip ATOM 913 CD2 HIS A 61 7.089 -8.971 0.354 1.00 0.00 C flip ATOM 914 CE1 HIS A 61 8.369 -10.080 -0.958 1.00 0.00 C flip ATOM 915 NE2 HIS A 61 8.301 -9.476 0.214 1.00 0.00 N flip ATOM 0 H HIS A 61 5.615 -6.582 -2.104 1.00 0.00 H new ATOM 0 HA HIS A 61 4.699 -9.231 -3.034 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.712 -8.006 -0.250 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.262 -9.651 -0.652 1.00 0.00 H new ATOM 0 HD2 HIS A 61 6.737 -8.420 1.214 1.00 0.00 H new ATOM 0 HE1 HIS A 61 9.237 -10.588 -1.353 1.00 0.00 H new ATOM 0 HE2 HIS A 61 9.057 -9.411 0.896 1.00 0.00 H new ATOM 924 N GLY A 62 2.702 -7.466 -3.600 1.00 0.00 N ATOM 925 CA GLY A 62 1.339 -7.001 -3.772 1.00 0.00 C ATOM 926 C GLY A 62 1.085 -5.678 -3.076 1.00 0.00 C ATOM 927 O GLY A 62 -0.035 -5.398 -2.650 1.00 0.00 O ATOM 0 H GLY A 62 3.283 -7.410 -4.437 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.126 -6.895 -4.836 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.651 -7.751 -3.382 1.00 0.00 H new ATOM 931 N ARG A 63 2.129 -4.864 -2.959 1.00 0.00 N ATOM 932 CA ARG A 63 2.014 -3.565 -2.306 1.00 0.00 C ATOM 933 C ARG A 63 2.867 -2.521 -3.021 1.00 0.00 C ATOM 934 O ARG A 63 4.062 -2.724 -3.238 1.00 0.00 O ATOM 935 CB ARG A 63 2.438 -3.668 -0.840 1.00 0.00 C ATOM 936 CG ARG A 63 1.484 -4.487 0.014 1.00 0.00 C ATOM 937 CD ARG A 63 1.535 -4.061 1.472 1.00 0.00 C ATOM 938 NE ARG A 63 0.988 -5.083 2.361 1.00 0.00 N ATOM 939 CZ ARG A 63 1.687 -6.120 2.808 1.00 0.00 C ATOM 940 NH1 ARG A 63 2.955 -6.271 2.451 1.00 0.00 N ATOM 941 NH2 ARG A 63 1.119 -7.007 3.613 1.00 0.00 N ATOM 0 H ARG A 63 3.063 -5.080 -3.307 1.00 0.00 H new ATOM 0 HA ARG A 63 0.971 -3.253 -2.354 1.00 0.00 H new ATOM 0 HB2 ARG A 63 3.432 -4.113 -0.788 1.00 0.00 H new ATOM 0 HB3 ARG A 63 2.516 -2.664 -0.422 1.00 0.00 H new ATOM 0 HG2 ARG A 63 0.468 -4.374 -0.364 1.00 0.00 H new ATOM 0 HG3 ARG A 63 1.738 -5.544 -0.066 1.00 0.00 H new ATOM 0 HD2 ARG A 63 2.567 -3.852 1.752 1.00 0.00 H new ATOM 0 HD3 ARG A 63 0.976 -3.134 1.598 1.00 0.00 H new ATOM 0 HE ARG A 63 0.015 -4.995 2.655 1.00 0.00 H new ATOM 0 HH11 ARG A 63 3.395 -5.590 1.832 1.00 0.00 H new ATOM 0 HH12 ARG A 63 3.490 -7.068 2.795 1.00 0.00 H new ATOM 0 HH21 ARG A 63 0.144 -6.894 3.890 1.00 0.00 H new ATOM 0 HH22 ARG A 63 1.657 -7.803 3.955 1.00 0.00 H new ATOM 955 N ILE A 64 2.245 -1.404 -3.384 1.00 0.00 N ATOM 956 CA ILE A 64 2.946 -0.329 -4.074 1.00 0.00 C ATOM 957 C ILE A 64 3.885 0.411 -3.127 1.00 0.00 C ATOM 958 O ILE A 64 3.566 0.619 -1.956 1.00 0.00 O ATOM 959 CB ILE A 64 1.961 0.680 -4.693 1.00 0.00 C ATOM 960 CG1 ILE A 64 0.811 -0.055 -5.384 1.00 0.00 C ATOM 961 CG2 ILE A 64 2.682 1.590 -5.676 1.00 0.00 C ATOM 962 CD1 ILE A 64 1.247 -0.867 -6.583 1.00 0.00 C ATOM 0 H ILE A 64 1.257 -1.220 -3.211 1.00 0.00 H new ATOM 0 HA ILE A 64 3.527 -0.792 -4.871 1.00 0.00 H new ATOM 0 HB ILE A 64 1.546 1.296 -3.895 1.00 0.00 H new ATOM 0 HG12 ILE A 64 0.328 -0.716 -4.664 1.00 0.00 H new ATOM 0 HG13 ILE A 64 0.063 0.672 -5.700 1.00 0.00 H new ATOM 0 HG21 ILE A 64 1.972 2.297 -6.105 1.00 0.00 H new ATOM 0 HG22 ILE A 64 3.469 2.136 -5.156 1.00 0.00 H new ATOM 0 HG23 ILE A 64 3.122 0.990 -6.472 1.00 0.00 H new ATOM 0 HD11 ILE A 64 0.380 -1.361 -7.023 1.00 0.00 H new ATOM 0 HD12 ILE A 64 1.703 -0.208 -7.322 1.00 0.00 H new ATOM 0 HD13 ILE A 64 1.972 -1.618 -6.270 1.00 0.00 H new ATOM 974 N TYR A 65 5.044 0.807 -3.641 1.00 0.00 N ATOM 975 CA TYR A 65 6.030 1.523 -2.841 1.00 0.00 C ATOM 976 C TYR A 65 6.720 2.605 -3.667 1.00 0.00 C ATOM 977 O TYR A 65 6.935 2.443 -4.869 1.00 0.00 O ATOM 978 CB TYR A 65 7.071 0.550 -2.285 1.00 0.00 C ATOM 979 CG TYR A 65 6.587 -0.234 -1.086 1.00 0.00 C ATOM 980 CD1 TYR A 65 6.631 0.313 0.190 1.00 0.00 C ATOM 981 CD2 TYR A 65 6.086 -1.522 -1.230 1.00 0.00 C ATOM 982 CE1 TYR A 65 6.191 -0.399 1.288 1.00 0.00 C ATOM 983 CE2 TYR A 65 5.642 -2.242 -0.137 1.00 0.00 C ATOM 984 CZ TYR A 65 5.697 -1.676 1.120 1.00 0.00 C ATOM 985 OH TYR A 65 5.257 -2.390 2.211 1.00 0.00 O ATOM 0 H TYR A 65 5.324 0.644 -4.608 1.00 0.00 H new ATOM 0 HA TYR A 65 5.509 2.001 -2.011 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.361 -0.147 -3.071 1.00 0.00 H new ATOM 0 HB3 TYR A 65 7.965 1.108 -2.007 1.00 0.00 H new ATOM 0 HD1 TYR A 65 7.016 1.313 0.326 1.00 0.00 H new ATOM 0 HD2 TYR A 65 6.043 -1.968 -2.213 1.00 0.00 H new ATOM 0 HE1 TYR A 65 6.233 0.041 2.273 1.00 0.00 H new ATOM 0 HE2 TYR A 65 5.254 -3.242 -0.266 1.00 0.00 H new ATOM 0 HH TYR A 65 4.940 -3.270 1.920 1.00 0.00 H new ATOM 995 N CYS A 66 7.065 3.709 -3.014 1.00 0.00 N ATOM 996 CA CYS A 66 7.730 4.819 -3.685 1.00 0.00 C ATOM 997 C CYS A 66 9.218 4.531 -3.868 1.00 0.00 C ATOM 998 O CYS A 66 9.838 3.861 -3.043 1.00 0.00 O ATOM 999 CB CYS A 66 7.544 6.111 -2.886 1.00 0.00 C ATOM 1000 SG CYS A 66 8.319 6.084 -1.238 1.00 0.00 S ATOM 0 H CYS A 66 6.895 3.859 -2.020 1.00 0.00 H new ATOM 0 HA CYS A 66 7.277 4.940 -4.669 1.00 0.00 H new ATOM 0 HB2 CYS A 66 7.959 6.942 -3.457 1.00 0.00 H new ATOM 0 HB3 CYS A 66 6.477 6.304 -2.771 1.00 0.00 H new ATOM 0 HG CYS A 66 7.472 6.518 -0.353 1.00 0.00 H new ATOM 1005 N LYS A 67 9.784 5.044 -4.955 1.00 0.00 N ATOM 1006 CA LYS A 67 11.199 4.845 -5.248 1.00 0.00 C ATOM 1007 C LYS A 67 12.036 4.943 -3.977 1.00 0.00 C ATOM 1008 O LYS A 67 12.833 4.060 -3.660 1.00 0.00 O ATOM 1009 CB LYS A 67 11.679 5.877 -6.270 1.00 0.00 C ATOM 1010 CG LYS A 67 11.742 5.343 -7.690 1.00 0.00 C ATOM 1011 CD LYS A 67 10.364 5.295 -8.330 1.00 0.00 C ATOM 1012 CE LYS A 67 10.317 4.298 -9.477 1.00 0.00 C ATOM 1013 NZ LYS A 67 10.541 2.903 -9.010 1.00 0.00 N ATOM 0 H LYS A 67 9.284 5.601 -5.648 1.00 0.00 H new ATOM 0 HA LYS A 67 11.322 3.846 -5.666 1.00 0.00 H new ATOM 0 HB2 LYS A 67 11.012 6.739 -6.244 1.00 0.00 H new ATOM 0 HB3 LYS A 67 12.668 6.231 -5.980 1.00 0.00 H new ATOM 0 HG2 LYS A 67 12.400 5.974 -8.288 1.00 0.00 H new ATOM 0 HG3 LYS A 67 12.177 4.343 -7.685 1.00 0.00 H new ATOM 0 HD2 LYS A 67 9.622 5.023 -7.579 1.00 0.00 H new ATOM 0 HD3 LYS A 67 10.097 6.286 -8.697 1.00 0.00 H new ATOM 0 HE2 LYS A 67 9.350 4.363 -9.975 1.00 0.00 H new ATOM 0 HE3 LYS A 67 11.074 4.559 -10.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 11.429 2.541 -9.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 10.601 2.890 -7.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 9.750 2.302 -9.319 1.00 0.00 H new ATOM 1027 N PRO A 68 11.853 6.042 -3.230 1.00 0.00 N ATOM 1028 CA PRO A 68 12.582 6.281 -1.981 1.00 0.00 C ATOM 1029 C PRO A 68 12.568 5.066 -1.060 1.00 0.00 C ATOM 1030 O PRO A 68 13.606 4.455 -0.807 1.00 0.00 O ATOM 1031 CB PRO A 68 11.819 7.445 -1.342 1.00 0.00 C ATOM 1032 CG PRO A 68 11.190 8.160 -2.488 1.00 0.00 C ATOM 1033 CD PRO A 68 10.920 7.136 -3.548 1.00 0.00 C ATOM 0 HA PRO A 68 13.637 6.491 -2.159 1.00 0.00 H new ATOM 0 HB2 PRO A 68 11.068 7.087 -0.638 1.00 0.00 H new ATOM 0 HB3 PRO A 68 12.490 8.100 -0.786 1.00 0.00 H new ATOM 0 HG2 PRO A 68 10.266 8.647 -2.178 1.00 0.00 H new ATOM 0 HG3 PRO A 68 11.851 8.941 -2.865 1.00 0.00 H new ATOM 0 HD2 PRO A 68 9.884 6.798 -3.522 1.00 0.00 H new ATOM 0 HD3 PRO A 68 11.100 7.537 -4.546 1.00 0.00 H new ATOM 1041 N HIS A 69 11.385 4.720 -0.562 1.00 0.00 N ATOM 1042 CA HIS A 69 11.236 3.576 0.330 1.00 0.00 C ATOM 1043 C HIS A 69 11.692 2.290 -0.354 1.00 0.00 C ATOM 1044 O HIS A 69 12.453 1.508 0.216 1.00 0.00 O ATOM 1045 CB HIS A 69 9.781 3.439 0.781 1.00 0.00 C ATOM 1046 CG HIS A 69 9.422 4.336 1.925 1.00 0.00 C ATOM 1047 ND1 HIS A 69 8.188 4.938 2.051 1.00 0.00 N ATOM 1048 CD2 HIS A 69 10.143 4.730 3.001 1.00 0.00 C ATOM 1049 CE1 HIS A 69 8.166 5.665 3.153 1.00 0.00 C ATOM 1050 NE2 HIS A 69 9.340 5.556 3.748 1.00 0.00 N ATOM 0 H HIS A 69 10.516 5.216 -0.761 1.00 0.00 H new ATOM 0 HA HIS A 69 11.865 3.745 1.204 1.00 0.00 H new ATOM 0 HB2 HIS A 69 9.126 3.659 -0.062 1.00 0.00 H new ATOM 0 HB3 HIS A 69 9.594 2.404 1.069 1.00 0.00 H new ATOM 0 HD2 HIS A 69 11.160 4.447 3.229 1.00 0.00 H new ATOM 0 HE1 HIS A 69 7.330 6.250 3.508 1.00 0.00 H new ATOM 0 HE2 HIS A 69 9.607 6.011 4.621 1.00 0.00 H new ATOM 1058 N PHE A 70 11.221 2.078 -1.579 1.00 0.00 N ATOM 1059 CA PHE A 70 11.579 0.887 -2.340 1.00 0.00 C ATOM 1060 C PHE A 70 13.090 0.675 -2.340 1.00 0.00 C ATOM 1061 O PHE A 70 13.578 -0.397 -1.985 1.00 0.00 O ATOM 1062 CB PHE A 70 11.069 1.002 -3.777 1.00 0.00 C ATOM 1063 CG PHE A 70 11.563 -0.093 -4.679 1.00 0.00 C ATOM 1064 CD1 PHE A 70 12.811 -0.007 -5.274 1.00 0.00 C ATOM 1065 CD2 PHE A 70 10.780 -1.208 -4.931 1.00 0.00 C ATOM 1066 CE1 PHE A 70 13.270 -1.013 -6.104 1.00 0.00 C ATOM 1067 CE2 PHE A 70 11.234 -2.217 -5.759 1.00 0.00 C ATOM 1068 CZ PHE A 70 12.480 -2.119 -6.347 1.00 0.00 C ATOM 0 H PHE A 70 10.591 2.716 -2.065 1.00 0.00 H new ATOM 0 HA PHE A 70 11.109 0.027 -1.863 1.00 0.00 H new ATOM 0 HB2 PHE A 70 9.979 0.991 -3.769 1.00 0.00 H new ATOM 0 HB3 PHE A 70 11.375 1.965 -4.187 1.00 0.00 H new ATOM 0 HD1 PHE A 70 13.433 0.856 -5.087 1.00 0.00 H new ATOM 0 HD2 PHE A 70 9.804 -1.289 -4.475 1.00 0.00 H new ATOM 0 HE1 PHE A 70 14.245 -0.934 -6.562 1.00 0.00 H new ATOM 0 HE2 PHE A 70 10.615 -3.082 -5.946 1.00 0.00 H new ATOM 0 HZ PHE A 70 12.836 -2.906 -6.996 1.00 0.00 H new ATOM 1078 N ASN A 71 13.826 1.707 -2.742 1.00 0.00 N ATOM 1079 CA ASN A 71 15.282 1.634 -2.790 1.00 0.00 C ATOM 1080 C ASN A 71 15.865 1.475 -1.390 1.00 0.00 C ATOM 1081 O ASN A 71 17.077 1.339 -1.224 1.00 0.00 O ATOM 1082 CB ASN A 71 15.854 2.889 -3.453 1.00 0.00 C ATOM 1083 CG ASN A 71 17.297 3.143 -3.062 1.00 0.00 C ATOM 1084 OD1 ASN A 71 18.221 2.604 -3.672 1.00 0.00 O ATOM 1085 ND2 ASN A 71 17.496 3.967 -2.040 1.00 0.00 N ATOM 0 H ASN A 71 13.438 2.603 -3.039 1.00 0.00 H new ATOM 0 HA ASN A 71 15.558 0.760 -3.381 1.00 0.00 H new ATOM 0 HB2 ASN A 71 15.786 2.787 -4.536 1.00 0.00 H new ATOM 0 HB3 ASN A 71 15.248 3.751 -3.175 1.00 0.00 H new ATOM 0 HD21 ASN A 71 18.445 4.176 -1.731 1.00 0.00 H new ATOM 0 HD22 ASN A 71 16.700 4.391 -1.564 1.00 0.00 H new ATOM 1092 N GLN A 72 14.994 1.492 -0.386 1.00 0.00 N ATOM 1093 CA GLN A 72 15.423 1.350 1.000 1.00 0.00 C ATOM 1094 C GLN A 72 15.085 -0.038 1.535 1.00 0.00 C ATOM 1095 O GLN A 72 15.964 -0.771 1.988 1.00 0.00 O ATOM 1096 CB GLN A 72 14.765 2.420 1.873 1.00 0.00 C ATOM 1097 CG GLN A 72 14.984 2.210 3.362 1.00 0.00 C ATOM 1098 CD GLN A 72 16.198 2.952 3.884 1.00 0.00 C ATOM 1099 OE1 GLN A 72 16.793 3.766 3.178 1.00 0.00 O ATOM 1100 NE2 GLN A 72 16.573 2.674 5.128 1.00 0.00 N ATOM 0 H GLN A 72 13.987 1.603 -0.507 1.00 0.00 H new ATOM 0 HA GLN A 72 16.505 1.479 1.034 1.00 0.00 H new ATOM 0 HB2 GLN A 72 15.156 3.398 1.591 1.00 0.00 H new ATOM 0 HB3 GLN A 72 13.694 2.434 1.670 1.00 0.00 H new ATOM 0 HG2 GLN A 72 14.099 2.541 3.906 1.00 0.00 H new ATOM 0 HG3 GLN A 72 15.101 1.145 3.561 1.00 0.00 H new ATOM 0 HE21 GLN A 72 16.050 1.992 5.678 1.00 0.00 H new ATOM 0 HE22 GLN A 72 17.383 3.143 5.533 1.00 0.00 H new ATOM 1109 N LEU A 73 13.806 -0.392 1.479 1.00 0.00 N ATOM 1110 CA LEU A 73 13.351 -1.693 1.958 1.00 0.00 C ATOM 1111 C LEU A 73 13.833 -2.811 1.039 1.00 0.00 C ATOM 1112 O LEU A 73 13.983 -3.956 1.464 1.00 0.00 O ATOM 1113 CB LEU A 73 11.824 -1.717 2.053 1.00 0.00 C ATOM 1114 CG LEU A 73 11.181 -0.566 2.826 1.00 0.00 C ATOM 1115 CD1 LEU A 73 9.714 -0.423 2.449 1.00 0.00 C ATOM 1116 CD2 LEU A 73 11.330 -0.781 4.325 1.00 0.00 C ATOM 0 H LEU A 73 13.066 0.203 1.107 1.00 0.00 H new ATOM 0 HA LEU A 73 13.773 -1.856 2.949 1.00 0.00 H new ATOM 0 HB2 LEU A 73 11.417 -1.721 1.042 1.00 0.00 H new ATOM 0 HB3 LEU A 73 11.524 -2.655 2.521 1.00 0.00 H new ATOM 0 HG LEU A 73 11.695 0.357 2.559 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.273 0.401 3.009 1.00 0.00 H new ATOM 0 HD12 LEU A 73 9.631 -0.221 1.381 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.186 -1.346 2.686 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.866 0.048 4.859 1.00 0.00 H new ATOM 0 HD22 LEU A 73 10.842 -1.714 4.609 1.00 0.00 H new ATOM 0 HD23 LEU A 73 12.388 -0.832 4.582 1.00 0.00 H new ATOM 1128 N PHE A 74 14.076 -2.470 -0.222 1.00 0.00 N ATOM 1129 CA PHE A 74 14.543 -3.444 -1.201 1.00 0.00 C ATOM 1130 C PHE A 74 16.068 -3.509 -1.220 1.00 0.00 C ATOM 1131 O PHE A 74 16.659 -4.562 -0.981 1.00 0.00 O ATOM 1132 CB PHE A 74 14.019 -3.090 -2.594 1.00 0.00 C ATOM 1133 CG PHE A 74 12.521 -3.104 -2.692 1.00 0.00 C ATOM 1134 CD1 PHE A 74 11.749 -2.364 -1.812 1.00 0.00 C ATOM 1135 CD2 PHE A 74 11.884 -3.858 -3.665 1.00 0.00 C ATOM 1136 CE1 PHE A 74 10.369 -2.374 -1.899 1.00 0.00 C ATOM 1137 CE2 PHE A 74 10.505 -3.872 -3.758 1.00 0.00 C ATOM 1138 CZ PHE A 74 9.747 -3.130 -2.873 1.00 0.00 C ATOM 0 H PHE A 74 13.957 -1.526 -0.590 1.00 0.00 H new ATOM 0 HA PHE A 74 14.159 -4.423 -0.914 1.00 0.00 H new ATOM 0 HB2 PHE A 74 14.384 -2.101 -2.870 1.00 0.00 H new ATOM 0 HB3 PHE A 74 14.429 -3.795 -3.318 1.00 0.00 H new ATOM 0 HD1 PHE A 74 12.231 -1.772 -1.048 1.00 0.00 H new ATOM 0 HD2 PHE A 74 12.472 -4.441 -4.358 1.00 0.00 H new ATOM 0 HE1 PHE A 74 9.779 -1.792 -1.207 1.00 0.00 H new ATOM 0 HE2 PHE A 74 10.021 -4.462 -4.522 1.00 0.00 H new ATOM 0 HZ PHE A 74 8.669 -3.141 -2.943 1.00 0.00 H new