USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 307 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 31 THR OG1 : rot 163:sc= 0.745 USER MOD Set 1.2: A 33 CYS SG : rot -59:sc= 2.11 USER MOD Set 1.3: A 35 HIS : no HE2:sc= -7.45! C(o=-9.3!,f=-15!) USER MOD Set 1.4: A 53 CYS SG : rot 168:sc= -4.81! USER MOD Set 1.5: A 56 CYS SG : rot -29:sc= 0.053 USER MOD Set 2.1: A 20 LYS NZ :NH3+ -170:sc= -0.0355 (180deg=-0.217) USER MOD Set 2.2: A 54 THR OG1 : rot -169:sc= -0.119 USER MOD Set 3.1: A 18 CYS SG : rot 154:sc= -0.622 USER MOD Set 3.2: A 21 CYS SG : rot -34:sc= -7.55! USER MOD Set 3.3: A 38 CYS SG : rot -136:sc= 0.837 USER MOD Set 3.4: A 41 CYS SG : rot 90:sc= -2.4 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -3.57! C(o=-3.6!,f=-2.7!) USER MOD Single : A 26 CYS SG : rot -11:sc= 0.883 USER MOD Single : A 27 SER OG : rot -68:sc= 1.11 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0.0875 K(o=0.088,f=-0.58) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 175:sc= -8.47! (180deg=-8.53!) USER MOD Single : A 47 SER OG : rot -23:sc= 0.106 USER MOD Single : A 48 SER OG : rot 180:sc= -0.108 USER MOD Single : A 49 SER OG : rot 1:sc= 0.924 USER MOD Single : A 50 SER OG : rot 57:sc= 0.211 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 SER OG : rot 63:sc= 0.0156 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 187 N TYR A 16 -14.150 8.192 1.776 1.00 0.00 N ATOM 188 CA TYR A 16 -13.724 7.388 2.916 1.00 0.00 C ATOM 189 C TYR A 16 -12.687 8.132 3.751 1.00 0.00 C ATOM 190 O TYR A 16 -12.413 9.310 3.519 1.00 0.00 O ATOM 191 CB TYR A 16 -13.149 6.053 2.439 1.00 0.00 C ATOM 192 CG TYR A 16 -14.137 5.211 1.664 1.00 0.00 C ATOM 193 CD1 TYR A 16 -15.438 5.649 1.453 1.00 0.00 C ATOM 194 CD2 TYR A 16 -13.769 3.976 1.143 1.00 0.00 C ATOM 195 CE1 TYR A 16 -16.345 4.881 0.748 1.00 0.00 C ATOM 196 CE2 TYR A 16 -14.668 3.204 0.435 1.00 0.00 C ATOM 197 CZ TYR A 16 -15.955 3.660 0.240 1.00 0.00 C ATOM 198 OH TYR A 16 -16.854 2.893 -0.465 1.00 0.00 O ATOM 0 HA TYR A 16 -14.597 7.198 3.540 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -12.278 6.245 1.812 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -12.801 5.487 3.303 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -15.746 6.606 1.847 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -12.763 3.614 1.295 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -17.354 5.235 0.596 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -14.365 2.247 0.036 1.00 0.00 H new ATOM 0 HH TYR A 16 -16.420 2.063 -0.755 1.00 0.00 H new ATOM 207 N LYS A 17 -12.110 7.435 4.725 1.00 0.00 N ATOM 208 CA LYS A 17 -11.100 8.026 5.595 1.00 0.00 C ATOM 209 C LYS A 17 -10.205 6.949 6.200 1.00 0.00 C ATOM 210 O LYS A 17 -10.676 5.874 6.572 1.00 0.00 O ATOM 211 CB LYS A 17 -11.769 8.834 6.709 1.00 0.00 C ATOM 212 CG LYS A 17 -10.895 9.012 7.939 1.00 0.00 C ATOM 213 CD LYS A 17 -11.400 8.182 9.108 1.00 0.00 C ATOM 214 CE LYS A 17 -12.301 8.998 10.021 1.00 0.00 C ATOM 215 NZ LYS A 17 -13.620 8.339 10.233 1.00 0.00 N ATOM 0 H LYS A 17 -12.325 6.460 4.931 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.481 8.691 4.993 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -12.041 9.816 6.321 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.695 8.338 7.000 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.871 8.724 7.703 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.873 10.065 8.222 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.947 7.318 8.732 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.553 7.800 9.678 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.808 9.142 10.983 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.455 9.987 9.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.205 8.927 10.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.102 8.224 9.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.476 7.405 10.668 1.00 0.00 H new ATOM 225 N CYS A 18 -8.913 7.245 6.296 1.00 0.00 N ATOM 226 CA CYS A 18 -7.953 6.303 6.856 1.00 0.00 C ATOM 227 C CYS A 18 -8.275 6.002 8.317 1.00 0.00 C ATOM 228 O CYS A 18 -8.662 6.892 9.074 1.00 0.00 O ATOM 229 CB CYS A 18 -6.533 6.860 6.740 1.00 0.00 C ATOM 230 SG CYS A 18 -5.289 5.931 7.693 1.00 0.00 S ATOM 0 H CYS A 18 -8.507 8.130 5.993 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.020 5.375 6.289 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.241 6.865 5.690 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.532 7.897 7.076 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.122 6.075 7.139 1.00 0.00 H new ATOM 234 N GLU A 19 -8.112 4.741 8.706 1.00 0.00 N ATOM 235 CA GLU A 19 -8.386 4.323 10.076 1.00 0.00 C ATOM 236 C GLU A 19 -7.178 4.574 10.974 1.00 0.00 C ATOM 237 O GLU A 19 -6.973 3.878 11.968 1.00 0.00 O ATOM 238 CB GLU A 19 -8.765 2.841 10.115 1.00 0.00 C ATOM 239 CG GLU A 19 -10.229 2.579 9.811 1.00 0.00 C ATOM 240 CD GLU A 19 -11.152 3.577 10.483 1.00 0.00 C ATOM 241 OE1 GLU A 19 -11.079 3.713 11.722 1.00 0.00 O ATOM 242 OE2 GLU A 19 -11.949 4.221 9.769 1.00 0.00 O ATOM 0 H GLU A 19 -7.792 3.992 8.092 1.00 0.00 H new ATOM 0 HA GLU A 19 -9.223 4.914 10.448 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.151 2.299 9.396 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.530 2.441 11.101 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.384 2.615 8.733 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.489 1.572 10.137 1.00 0.00 H new ATOM 247 N LYS A 20 -6.380 5.575 10.615 1.00 0.00 N ATOM 248 CA LYS A 20 -5.191 5.920 11.386 1.00 0.00 C ATOM 249 C LYS A 20 -5.076 7.431 11.560 1.00 0.00 C ATOM 250 O LYS A 20 -5.202 7.950 12.669 1.00 0.00 O ATOM 251 CB LYS A 20 -3.936 5.378 10.698 1.00 0.00 C ATOM 252 CG LYS A 20 -3.106 4.462 11.582 1.00 0.00 C ATOM 253 CD LYS A 20 -2.127 3.637 10.764 1.00 0.00 C ATOM 254 CE LYS A 20 -1.378 2.639 11.633 1.00 0.00 C ATOM 255 NZ LYS A 20 -0.691 3.303 12.776 1.00 0.00 N ATOM 0 H LYS A 20 -6.535 6.161 9.795 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.282 5.464 12.372 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.230 4.834 9.800 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.318 6.216 10.375 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.560 5.057 12.313 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.766 3.798 12.140 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.665 3.106 9.979 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.415 4.299 10.271 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.076 1.893 12.013 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.644 2.109 11.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.058 2.623 13.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.135 4.109 12.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.400 3.641 13.458 1.00 0.00 H new ATOM 265 N CYS A 21 -4.837 8.133 10.457 1.00 0.00 N ATOM 266 CA CYS A 21 -4.706 9.584 10.486 1.00 0.00 C ATOM 267 C CYS A 21 -6.035 10.257 10.156 1.00 0.00 C ATOM 268 O CYS A 21 -6.128 11.484 10.109 1.00 0.00 O ATOM 269 CB CYS A 21 -3.632 10.041 9.497 1.00 0.00 C ATOM 270 SG CYS A 21 -3.821 9.350 7.822 1.00 0.00 S ATOM 0 H CYS A 21 -4.730 7.719 9.531 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.410 9.876 11.494 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.651 11.129 9.434 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.653 9.761 9.886 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.299 8.144 7.902 1.00 0.00 H new ATOM 274 N HIS A 22 -7.063 9.445 9.929 1.00 0.00 N ATOM 275 CA HIS A 22 -8.389 9.962 9.605 1.00 0.00 C ATOM 276 C HIS A 22 -8.351 10.789 8.324 1.00 0.00 C ATOM 277 O HIS A 22 -9.159 11.699 8.135 1.00 0.00 O ATOM 278 CB HIS A 22 -8.924 10.811 10.758 1.00 0.00 C ATOM 279 CG HIS A 22 -8.088 10.733 11.999 1.00 0.00 C ATOM 280 ND1 HIS A 22 -7.626 11.847 12.665 1.00 0.00 N ATOM 281 CD2 HIS A 22 -7.634 9.664 12.694 1.00 0.00 C ATOM 282 CE1 HIS A 22 -6.922 11.468 13.716 1.00 0.00 C ATOM 283 NE2 HIS A 22 -6.911 10.148 13.757 1.00 0.00 N ATOM 0 H HIS A 22 -7.004 8.427 9.963 1.00 0.00 H new ATOM 0 HA HIS A 22 -9.055 9.113 9.449 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.984 11.850 10.435 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.939 10.491 10.993 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.808 8.625 12.457 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.437 12.126 14.422 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.442 9.580 14.463 1.00 0.00 H new ATOM 290 N LEU A 23 -7.407 10.467 7.446 1.00 0.00 N ATOM 291 CA LEU A 23 -7.262 11.180 6.181 1.00 0.00 C ATOM 292 C LEU A 23 -8.391 10.819 5.221 1.00 0.00 C ATOM 293 O LEU A 23 -8.532 9.665 4.817 1.00 0.00 O ATOM 294 CB LEU A 23 -5.911 10.857 5.542 1.00 0.00 C ATOM 295 CG LEU A 23 -4.818 11.914 5.711 1.00 0.00 C ATOM 296 CD1 LEU A 23 -3.441 11.286 5.565 1.00 0.00 C ATOM 297 CD2 LEU A 23 -5.004 13.039 4.703 1.00 0.00 C ATOM 0 H LEU A 23 -6.730 9.717 7.587 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.312 12.249 6.387 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.549 9.918 5.961 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.066 10.691 4.476 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.898 12.335 6.713 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.676 12.053 5.688 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.309 10.517 6.326 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.349 10.837 4.576 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.218 13.782 4.838 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.952 12.634 3.692 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.976 13.508 4.856 1.00 0.00 H new ATOM 308 N VAL A 24 -9.192 11.816 4.857 1.00 0.00 N ATOM 309 CA VAL A 24 -10.307 11.604 3.941 1.00 0.00 C ATOM 310 C VAL A 24 -9.810 11.272 2.538 1.00 0.00 C ATOM 311 O VAL A 24 -9.236 12.120 1.855 1.00 0.00 O ATOM 312 CB VAL A 24 -11.218 12.844 3.871 1.00 0.00 C ATOM 313 CG1 VAL A 24 -12.114 12.780 2.643 1.00 0.00 C ATOM 314 CG2 VAL A 24 -12.048 12.967 5.139 1.00 0.00 C ATOM 0 H VAL A 24 -9.090 12.777 5.182 1.00 0.00 H new ATOM 0 HA VAL A 24 -10.880 10.762 4.329 1.00 0.00 H new ATOM 0 HB VAL A 24 -10.589 13.731 3.787 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -12.750 13.664 2.610 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -11.498 12.743 1.745 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -12.737 11.887 2.693 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -12.686 13.848 5.072 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -12.668 12.078 5.255 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -11.386 13.063 5.999 1.00 0.00 H new ATOM 324 N LEU A 25 -10.036 10.033 2.116 1.00 0.00 N ATOM 325 CA LEU A 25 -9.612 9.588 0.793 1.00 0.00 C ATOM 326 C LEU A 25 -10.815 9.229 -0.073 1.00 0.00 C ATOM 327 O LEU A 25 -11.963 9.381 0.347 1.00 0.00 O ATOM 328 CB LEU A 25 -8.679 8.381 0.914 1.00 0.00 C ATOM 329 CG LEU A 25 -8.216 8.031 2.328 1.00 0.00 C ATOM 330 CD1 LEU A 25 -7.886 6.549 2.431 1.00 0.00 C ATOM 331 CD2 LEU A 25 -7.011 8.875 2.719 1.00 0.00 C ATOM 0 H LEU A 25 -10.510 9.319 2.670 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.076 10.408 0.316 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.185 7.512 0.493 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.798 8.565 0.300 1.00 0.00 H new ATOM 0 HG LEU A 25 -9.029 8.250 3.020 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.558 6.319 3.445 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.773 5.961 2.194 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.090 6.304 1.728 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.695 8.612 3.729 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.194 8.687 2.023 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.280 9.931 2.686 1.00 0.00 H new ATOM 342 N CYS A 26 -10.546 8.749 -1.282 1.00 0.00 N ATOM 343 CA CYS A 26 -11.606 8.365 -2.207 1.00 0.00 C ATOM 344 C CYS A 26 -11.559 6.869 -2.498 1.00 0.00 C ATOM 345 O CYS A 26 -12.508 6.301 -3.039 1.00 0.00 O ATOM 346 CB CYS A 26 -11.481 9.154 -3.512 1.00 0.00 C ATOM 347 SG CYS A 26 -12.387 8.421 -4.913 1.00 0.00 S ATOM 0 H CYS A 26 -9.602 8.616 -1.645 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.563 8.596 -1.740 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.846 10.168 -3.348 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.427 9.234 -3.777 1.00 0.00 H new ATOM 0 HG CYS A 26 -12.788 7.227 -4.593 1.00 0.00 H new ATOM 351 N SER A 27 -10.448 6.235 -2.136 1.00 0.00 N ATOM 352 CA SER A 27 -10.275 4.804 -2.361 1.00 0.00 C ATOM 353 C SER A 27 -9.074 4.274 -1.584 1.00 0.00 C ATOM 354 O SER A 27 -7.964 4.168 -2.105 1.00 0.00 O ATOM 355 CB SER A 27 -10.098 4.519 -3.853 1.00 0.00 C ATOM 356 OG SER A 27 -9.226 3.424 -4.063 1.00 0.00 O ATOM 0 H SER A 27 -9.654 6.690 -1.685 1.00 0.00 H new ATOM 0 HA SER A 27 -11.170 4.294 -2.005 1.00 0.00 H new ATOM 0 HB2 SER A 27 -11.068 4.307 -4.303 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.702 5.404 -4.351 1.00 0.00 H new ATOM 0 HG SER A 27 -8.318 3.672 -3.791 1.00 0.00 H new ATOM 361 N PRO A 28 -9.301 3.931 -0.307 1.00 0.00 N ATOM 362 CA PRO A 28 -8.251 3.405 0.569 1.00 0.00 C ATOM 363 C PRO A 28 -7.810 2.001 0.168 1.00 0.00 C ATOM 364 O PRO A 28 -8.086 1.546 -0.942 1.00 0.00 O ATOM 365 CB PRO A 28 -8.916 3.382 1.947 1.00 0.00 C ATOM 366 CG PRO A 28 -10.375 3.278 1.662 1.00 0.00 C ATOM 367 CD PRO A 28 -10.600 4.029 0.379 1.00 0.00 C ATOM 0 HA PRO A 28 -7.346 4.010 0.527 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -8.567 2.537 2.541 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -8.686 4.285 2.512 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -10.680 2.236 1.563 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -10.963 3.707 2.474 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -11.401 3.584 -0.212 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -10.879 5.066 0.564 1.00 0.00 H new ATOM 372 N LYS A 29 -7.123 1.318 1.078 1.00 0.00 N ATOM 373 CA LYS A 29 -6.645 -0.035 0.820 1.00 0.00 C ATOM 374 C LYS A 29 -7.343 -1.041 1.730 1.00 0.00 C ATOM 375 O LYS A 29 -6.690 -1.791 2.454 1.00 0.00 O ATOM 376 CB LYS A 29 -5.130 -0.110 1.025 1.00 0.00 C ATOM 377 CG LYS A 29 -4.356 0.927 0.231 1.00 0.00 C ATOM 378 CD LYS A 29 -4.570 0.758 -1.264 1.00 0.00 C ATOM 379 CE LYS A 29 -4.021 1.943 -2.043 1.00 0.00 C ATOM 380 NZ LYS A 29 -4.631 2.049 -3.398 1.00 0.00 N ATOM 0 H LYS A 29 -6.885 1.680 2.001 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.878 -0.285 -0.215 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.909 0.017 2.085 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -4.783 -1.104 0.744 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.669 1.926 0.534 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.293 0.843 0.459 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -4.083 -0.157 -1.601 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.635 0.648 -1.470 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.210 2.861 -1.487 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.940 1.845 -2.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.230 2.869 -3.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.429 1.183 -3.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -5.660 2.169 -3.307 1.00 0.00 H new ATOM 390 N GLN A 30 -8.671 -1.050 1.685 1.00 0.00 N ATOM 391 CA GLN A 30 -9.456 -1.965 2.505 1.00 0.00 C ATOM 392 C GLN A 30 -8.727 -3.293 2.689 1.00 0.00 C ATOM 393 O GLN A 30 -8.333 -3.938 1.717 1.00 0.00 O ATOM 394 CB GLN A 30 -10.826 -2.206 1.870 1.00 0.00 C ATOM 395 CG GLN A 30 -11.980 -2.112 2.856 1.00 0.00 C ATOM 396 CD GLN A 30 -13.330 -2.048 2.170 1.00 0.00 C ATOM 397 OE1 GLN A 30 -13.460 -2.398 0.996 1.00 0.00 O ATOM 398 NE2 GLN A 30 -14.344 -1.601 2.901 1.00 0.00 N ATOM 0 H GLN A 30 -9.226 -0.435 1.090 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.593 -1.507 3.485 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -10.980 -1.479 1.073 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -10.834 -3.193 1.407 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -11.955 -2.975 3.521 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -11.850 -1.226 3.478 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.190 -1.322 3.870 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -15.277 -1.537 2.494 1.00 0.00 H new ATOM 405 N THR A 31 -8.551 -3.697 3.944 1.00 0.00 N ATOM 406 CA THR A 31 -7.869 -4.946 4.256 1.00 0.00 C ATOM 407 C THR A 31 -8.831 -6.127 4.199 1.00 0.00 C ATOM 408 O THR A 31 -9.824 -6.095 3.472 1.00 0.00 O ATOM 409 CB THR A 31 -7.217 -4.897 5.650 1.00 0.00 C ATOM 410 OG1 THR A 31 -8.197 -5.166 6.660 1.00 0.00 O ATOM 411 CG2 THR A 31 -6.582 -3.538 5.904 1.00 0.00 C ATOM 0 H THR A 31 -8.872 -3.176 4.760 1.00 0.00 H new ATOM 0 HA THR A 31 -7.091 -5.078 3.504 1.00 0.00 H new ATOM 0 HB THR A 31 -6.438 -5.658 5.688 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.747 -5.402 7.498 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.128 -3.528 6.895 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.816 -3.348 5.152 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.346 -2.763 5.847 1.00 0.00 H new ATOM 419 N GLU A 32 -8.530 -7.167 4.968 1.00 0.00 N ATOM 420 CA GLU A 32 -9.369 -8.360 5.003 1.00 0.00 C ATOM 421 C GLU A 32 -10.288 -8.343 6.222 1.00 0.00 C ATOM 422 O GLU A 32 -10.891 -9.357 6.574 1.00 0.00 O ATOM 423 CB GLU A 32 -8.503 -9.621 5.023 1.00 0.00 C ATOM 424 CG GLU A 32 -9.030 -10.735 4.135 1.00 0.00 C ATOM 425 CD GLU A 32 -8.901 -12.103 4.776 1.00 0.00 C ATOM 426 OE1 GLU A 32 -9.354 -12.262 5.928 1.00 0.00 O ATOM 427 OE2 GLU A 32 -8.347 -13.014 4.126 1.00 0.00 O ATOM 0 H GLU A 32 -7.712 -7.209 5.576 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.985 -8.365 4.104 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -7.492 -9.363 4.706 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -8.432 -9.987 6.047 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -10.078 -10.544 3.903 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -8.487 -10.728 3.190 1.00 0.00 H new ATOM 432 N CYS A 33 -10.389 -7.182 6.864 1.00 0.00 N ATOM 433 CA CYS A 33 -11.232 -7.031 8.043 1.00 0.00 C ATOM 434 C CYS A 33 -12.411 -6.107 7.754 1.00 0.00 C ATOM 435 O CYS A 33 -13.490 -6.262 8.323 1.00 0.00 O ATOM 436 CB CYS A 33 -10.414 -6.481 9.213 1.00 0.00 C ATOM 437 SG CYS A 33 -10.030 -4.705 9.081 1.00 0.00 S ATOM 0 H CYS A 33 -9.897 -6.333 6.586 1.00 0.00 H new ATOM 0 HA CYS A 33 -11.620 -8.014 8.310 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.961 -6.656 10.139 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.481 -7.039 9.284 1.00 0.00 H new ATOM 0 HG CYS A 33 -9.355 -4.487 7.992 1.00 0.00 H new ATOM 441 N GLY A 34 -12.197 -5.145 6.861 1.00 0.00 N ATOM 442 CA GLY A 34 -13.250 -4.209 6.511 1.00 0.00 C ATOM 443 C GLY A 34 -12.797 -2.766 6.597 1.00 0.00 C ATOM 444 O GLY A 34 -13.093 -1.960 5.714 1.00 0.00 O ATOM 0 H GLY A 34 -11.313 -4.997 6.374 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.595 -4.418 5.499 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.101 -4.359 7.176 1.00 0.00 H new ATOM 448 N HIS A 35 -12.077 -2.436 7.665 1.00 0.00 N ATOM 449 CA HIS A 35 -11.581 -1.079 7.864 1.00 0.00 C ATOM 450 C HIS A 35 -10.855 -0.578 6.619 1.00 0.00 C ATOM 451 O HIS A 35 -10.798 -1.268 5.601 1.00 0.00 O ATOM 452 CB HIS A 35 -10.644 -1.026 9.070 1.00 0.00 C ATOM 453 CG HIS A 35 -11.347 -1.202 10.382 1.00 0.00 C ATOM 454 ND1 HIS A 35 -11.442 -2.416 11.027 1.00 0.00 N ATOM 455 CD2 HIS A 35 -11.989 -0.307 11.169 1.00 0.00 C ATOM 456 CE1 HIS A 35 -12.113 -2.261 12.155 1.00 0.00 C ATOM 457 NE2 HIS A 35 -12.457 -0.990 12.265 1.00 0.00 N ATOM 0 H HIS A 35 -11.824 -3.090 8.406 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.437 -0.430 8.051 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.886 -1.803 8.966 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -10.122 -0.069 9.072 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -11.055 -3.296 10.687 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -12.111 0.748 10.972 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.341 -3.041 12.866 1.00 0.00 H new ATOM 464 N ARG A 36 -10.303 0.629 6.707 1.00 0.00 N ATOM 465 CA ARG A 36 -9.583 1.223 5.588 1.00 0.00 C ATOM 466 C ARG A 36 -8.413 2.069 6.081 1.00 0.00 C ATOM 467 O ARG A 36 -8.414 2.547 7.217 1.00 0.00 O ATOM 468 CB ARG A 36 -10.527 2.081 4.745 1.00 0.00 C ATOM 469 CG ARG A 36 -11.703 1.310 4.170 1.00 0.00 C ATOM 470 CD ARG A 36 -12.926 2.198 4.007 1.00 0.00 C ATOM 471 NE ARG A 36 -14.169 1.468 4.243 1.00 0.00 N ATOM 472 CZ ARG A 36 -14.519 0.979 5.428 1.00 0.00 C ATOM 473 NH1 ARG A 36 -13.727 1.144 6.478 1.00 0.00 N ATOM 474 NH2 ARG A 36 -15.666 0.326 5.565 1.00 0.00 N ATOM 0 H ARG A 36 -10.341 1.214 7.542 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.190 0.415 4.972 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.905 2.899 5.358 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.963 2.530 3.927 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -11.426 0.890 3.203 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.945 0.472 4.824 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.861 3.036 4.701 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.938 2.618 3.001 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.802 1.326 3.456 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -12.846 1.648 6.378 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -13.999 0.767 7.386 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -16.280 0.199 4.760 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -15.934 -0.049 6.475 1.00 0.00 H new ATOM 485 N PHE A 37 -7.416 2.250 5.222 1.00 0.00 N ATOM 486 CA PHE A 37 -6.239 3.037 5.571 1.00 0.00 C ATOM 487 C PHE A 37 -5.678 3.752 4.344 1.00 0.00 C ATOM 488 O PHE A 37 -6.022 3.421 3.208 1.00 0.00 O ATOM 489 CB PHE A 37 -5.164 2.140 6.188 1.00 0.00 C ATOM 490 CG PHE A 37 -5.455 1.745 7.608 1.00 0.00 C ATOM 491 CD1 PHE A 37 -6.281 0.668 7.886 1.00 0.00 C ATOM 492 CD2 PHE A 37 -4.903 2.451 8.665 1.00 0.00 C ATOM 493 CE1 PHE A 37 -6.551 0.303 9.191 1.00 0.00 C ATOM 494 CE2 PHE A 37 -5.170 2.091 9.972 1.00 0.00 C ATOM 495 CZ PHE A 37 -5.994 1.014 10.236 1.00 0.00 C ATOM 0 H PHE A 37 -7.399 1.862 4.279 1.00 0.00 H new ATOM 0 HA PHE A 37 -6.539 3.788 6.302 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -5.062 1.239 5.582 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -4.206 2.658 6.153 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.719 0.107 7.073 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.256 3.293 8.465 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -7.197 -0.538 9.394 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.735 2.651 10.787 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.202 0.729 11.257 1.00 0.00 H new ATOM 504 N CYS A 38 -4.814 4.732 4.582 1.00 0.00 N ATOM 505 CA CYS A 38 -4.206 5.495 3.498 1.00 0.00 C ATOM 506 C CYS A 38 -2.920 4.827 3.019 1.00 0.00 C ATOM 507 O CYS A 38 -2.413 3.906 3.656 1.00 0.00 O ATOM 508 CB CYS A 38 -3.912 6.925 3.956 1.00 0.00 C ATOM 509 SG CYS A 38 -2.562 7.053 5.172 1.00 0.00 S ATOM 0 H CYS A 38 -4.519 5.017 5.516 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.911 5.525 2.667 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.660 7.530 3.085 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.818 7.350 4.388 1.00 0.00 H new ATOM 0 HG CYS A 38 -2.905 7.878 6.116 1.00 0.00 H new ATOM 513 N GLU A 39 -2.400 5.300 1.890 1.00 0.00 N ATOM 514 CA GLU A 39 -1.174 4.749 1.325 1.00 0.00 C ATOM 515 C GLU A 39 -0.080 4.656 2.384 1.00 0.00 C ATOM 516 O GLU A 39 0.409 3.569 2.694 1.00 0.00 O ATOM 517 CB GLU A 39 -0.693 5.610 0.155 1.00 0.00 C ATOM 518 CG GLU A 39 -1.230 5.159 -1.192 1.00 0.00 C ATOM 519 CD GLU A 39 -0.726 6.016 -2.338 1.00 0.00 C ATOM 520 OE1 GLU A 39 0.415 5.787 -2.792 1.00 0.00 O ATOM 521 OE2 GLU A 39 -1.471 6.916 -2.780 1.00 0.00 O ATOM 0 H GLU A 39 -2.808 6.063 1.350 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.392 3.744 0.963 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -0.992 6.644 0.328 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.397 5.594 0.126 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -0.942 4.122 -1.365 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.319 5.189 -1.173 1.00 0.00 H new ATOM 526 N SER A 40 0.300 5.804 2.938 1.00 0.00 N ATOM 527 CA SER A 40 1.339 5.853 3.961 1.00 0.00 C ATOM 528 C SER A 40 1.079 4.817 5.049 1.00 0.00 C ATOM 529 O SER A 40 1.650 3.726 5.033 1.00 0.00 O ATOM 530 CB SER A 40 1.410 7.251 4.577 1.00 0.00 C ATOM 531 OG SER A 40 2.138 8.138 3.747 1.00 0.00 O ATOM 0 H SER A 40 -0.096 6.712 2.696 1.00 0.00 H new ATOM 0 HA SER A 40 2.293 5.624 3.487 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.402 7.636 4.730 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.882 7.196 5.558 1.00 0.00 H new ATOM 0 HG SER A 40 2.167 9.025 4.162 1.00 0.00 H new ATOM 536 N CYS A 41 0.212 5.165 5.994 1.00 0.00 N ATOM 537 CA CYS A 41 -0.125 4.268 7.092 1.00 0.00 C ATOM 538 C CYS A 41 -0.111 2.814 6.630 1.00 0.00 C ATOM 539 O CYS A 41 0.527 1.961 7.248 1.00 0.00 O ATOM 540 CB CYS A 41 -1.500 4.620 7.663 1.00 0.00 C ATOM 541 SG CYS A 41 -1.569 6.241 8.490 1.00 0.00 S ATOM 0 H CYS A 41 -0.270 6.063 6.021 1.00 0.00 H new ATOM 0 HA CYS A 41 0.627 4.391 7.872 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.232 4.605 6.855 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.794 3.848 8.374 1.00 0.00 H new ATOM 0 HG CYS A 41 -1.881 7.158 7.623 1.00 0.00 H new ATOM 545 N MET A 42 -0.819 2.538 5.540 1.00 0.00 N ATOM 546 CA MET A 42 -0.887 1.188 4.994 1.00 0.00 C ATOM 547 C MET A 42 0.510 0.595 4.835 1.00 0.00 C ATOM 548 O MET A 42 0.782 -0.510 5.304 1.00 0.00 O ATOM 549 CB MET A 42 -1.607 1.196 3.643 1.00 0.00 C ATOM 550 CG MET A 42 -1.524 -0.129 2.903 1.00 0.00 C ATOM 551 SD MET A 42 -2.942 -1.195 3.227 1.00 0.00 S ATOM 552 CE MET A 42 -3.185 -0.911 4.979 1.00 0.00 C ATOM 0 H MET A 42 -1.354 3.232 5.017 1.00 0.00 H new ATOM 0 HA MET A 42 -1.449 0.568 5.693 1.00 0.00 H new ATOM 0 HB2 MET A 42 -2.655 1.450 3.801 1.00 0.00 H new ATOM 0 HB3 MET A 42 -1.180 1.980 3.017 1.00 0.00 H new ATOM 0 HG2 MET A 42 -1.454 0.061 1.832 1.00 0.00 H new ATOM 0 HG3 MET A 42 -0.611 -0.647 3.195 1.00 0.00 H new ATOM 0 HE1 MET A 42 -4.083 -1.433 5.311 1.00 0.00 H new ATOM 0 HE2 MET A 42 -2.323 -1.285 5.531 1.00 0.00 H new ATOM 0 HE3 MET A 42 -3.298 0.158 5.162 1.00 0.00 H new ATOM 560 N ALA A 43 1.390 1.335 4.171 1.00 0.00 N ATOM 561 CA ALA A 43 2.759 0.883 3.952 1.00 0.00 C ATOM 562 C ALA A 43 3.492 0.690 5.276 1.00 0.00 C ATOM 563 O ALA A 43 4.420 -0.112 5.371 1.00 0.00 O ATOM 564 CB ALA A 43 3.507 1.873 3.072 1.00 0.00 C ATOM 0 H ALA A 43 1.180 2.251 3.775 1.00 0.00 H new ATOM 0 HA ALA A 43 2.720 -0.081 3.444 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.528 1.523 2.917 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.002 1.958 2.110 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.528 2.848 3.558 1.00 0.00 H new ATOM 570 N ALA A 44 3.067 1.431 6.295 1.00 0.00 N ATOM 571 CA ALA A 44 3.683 1.340 7.613 1.00 0.00 C ATOM 572 C ALA A 44 3.322 0.025 8.297 1.00 0.00 C ATOM 573 O ALA A 44 4.199 -0.765 8.649 1.00 0.00 O ATOM 574 CB ALA A 44 3.259 2.519 8.476 1.00 0.00 C ATOM 0 H ALA A 44 2.300 2.100 6.233 1.00 0.00 H new ATOM 0 HA ALA A 44 4.765 1.368 7.484 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.726 2.438 9.457 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.571 3.449 8.001 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.175 2.516 8.589 1.00 0.00 H new ATOM 580 N LEU A 45 2.026 -0.203 8.484 1.00 0.00 N ATOM 581 CA LEU A 45 1.550 -1.422 9.128 1.00 0.00 C ATOM 582 C LEU A 45 2.153 -2.657 8.469 1.00 0.00 C ATOM 583 O LEU A 45 2.740 -3.509 9.139 1.00 0.00 O ATOM 584 CB LEU A 45 0.023 -1.491 9.065 1.00 0.00 C ATOM 585 CG LEU A 45 -0.729 -0.320 9.697 1.00 0.00 C ATOM 586 CD1 LEU A 45 -2.223 -0.440 9.436 1.00 0.00 C ATOM 587 CD2 LEU A 45 -0.450 -0.251 11.193 1.00 0.00 C ATOM 0 H LEU A 45 1.287 0.440 8.199 1.00 0.00 H new ATOM 0 HA LEU A 45 1.865 -1.400 10.171 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.274 -1.565 8.019 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.300 -2.410 9.554 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.375 0.603 9.239 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.741 0.403 9.894 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.406 -0.438 8.361 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.594 -1.371 9.866 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.994 0.589 11.626 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.775 -1.177 11.667 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.619 -0.115 11.358 1.00 0.00 H new ATOM 598 N LEU A 46 2.010 -2.749 7.152 1.00 0.00 N ATOM 599 CA LEU A 46 2.543 -3.880 6.400 1.00 0.00 C ATOM 600 C LEU A 46 4.024 -4.084 6.701 1.00 0.00 C ATOM 601 O LEU A 46 4.492 -5.215 6.831 1.00 0.00 O ATOM 602 CB LEU A 46 2.342 -3.661 4.899 1.00 0.00 C ATOM 603 CG LEU A 46 0.901 -3.434 4.442 1.00 0.00 C ATOM 604 CD1 LEU A 46 0.873 -2.850 3.038 1.00 0.00 C ATOM 605 CD2 LEU A 46 0.112 -4.734 4.497 1.00 0.00 C ATOM 0 H LEU A 46 1.529 -2.053 6.582 1.00 0.00 H new ATOM 0 HA LEU A 46 2.002 -4.775 6.706 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.939 -2.801 4.594 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.738 -4.527 4.369 1.00 0.00 H new ATOM 0 HG LEU A 46 0.433 -2.720 5.120 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.161 -2.695 2.729 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.401 -1.896 3.030 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.359 -3.539 2.347 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.911 -4.553 4.168 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.578 -5.471 3.843 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.103 -5.111 5.520 1.00 0.00 H new ATOM 616 N SER A 47 4.757 -2.981 6.815 1.00 0.00 N ATOM 617 CA SER A 47 6.186 -3.038 7.100 1.00 0.00 C ATOM 618 C SER A 47 6.449 -3.773 8.411 1.00 0.00 C ATOM 619 O SER A 47 7.579 -4.170 8.698 1.00 0.00 O ATOM 620 CB SER A 47 6.772 -1.627 7.167 1.00 0.00 C ATOM 621 OG SER A 47 8.165 -1.664 7.426 1.00 0.00 O ATOM 0 H SER A 47 4.385 -2.037 6.714 1.00 0.00 H new ATOM 0 HA SER A 47 6.671 -3.586 6.292 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.588 -1.108 6.226 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.269 -1.058 7.949 1.00 0.00 H new ATOM 0 HG SER A 47 8.395 -2.513 7.858 1.00 0.00 H new ATOM 626 N SER A 48 5.398 -3.951 9.204 1.00 0.00 N ATOM 627 CA SER A 48 5.514 -4.634 10.487 1.00 0.00 C ATOM 628 C SER A 48 5.714 -6.134 10.288 1.00 0.00 C ATOM 629 O SER A 48 5.438 -6.670 9.215 1.00 0.00 O ATOM 630 CB SER A 48 4.267 -4.383 11.337 1.00 0.00 C ATOM 631 OG SER A 48 4.371 -5.026 12.597 1.00 0.00 O ATOM 0 H SER A 48 4.455 -3.631 8.981 1.00 0.00 H new ATOM 0 HA SER A 48 6.385 -4.234 11.006 1.00 0.00 H new ATOM 0 HB2 SER A 48 4.132 -3.311 11.482 1.00 0.00 H new ATOM 0 HB3 SER A 48 3.385 -4.747 10.811 1.00 0.00 H new ATOM 0 HG SER A 48 3.563 -4.849 13.122 1.00 0.00 H new ATOM 636 N SER A 49 6.196 -6.804 11.329 1.00 0.00 N ATOM 637 CA SER A 49 6.438 -8.241 11.268 1.00 0.00 C ATOM 638 C SER A 49 5.130 -9.016 11.390 1.00 0.00 C ATOM 639 O SER A 49 5.125 -10.248 11.397 1.00 0.00 O ATOM 640 CB SER A 49 7.401 -8.665 12.380 1.00 0.00 C ATOM 641 OG SER A 49 7.350 -10.065 12.591 1.00 0.00 O ATOM 0 H SER A 49 6.427 -6.375 12.225 1.00 0.00 H new ATOM 0 HA SER A 49 6.887 -8.469 10.302 1.00 0.00 H new ATOM 0 HB2 SER A 49 8.417 -8.370 12.118 1.00 0.00 H new ATOM 0 HB3 SER A 49 7.147 -8.145 13.304 1.00 0.00 H new ATOM 0 HG SER A 49 6.714 -10.467 11.964 1.00 0.00 H new ATOM 646 N SER A 50 4.024 -8.287 11.485 1.00 0.00 N ATOM 647 CA SER A 50 2.708 -8.905 11.610 1.00 0.00 C ATOM 648 C SER A 50 1.606 -7.851 11.579 1.00 0.00 C ATOM 649 O SER A 50 1.006 -7.513 12.599 1.00 0.00 O ATOM 650 CB SER A 50 2.622 -9.711 12.909 1.00 0.00 C ATOM 651 OG SER A 50 2.623 -11.104 12.646 1.00 0.00 O ATOM 0 H SER A 50 4.012 -7.267 11.478 1.00 0.00 H new ATOM 0 HA SER A 50 2.567 -9.576 10.763 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.464 -9.459 13.554 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.715 -9.440 13.449 1.00 0.00 H new ATOM 0 HG SER A 50 3.423 -11.339 12.130 1.00 0.00 H new ATOM 656 N PRO A 51 1.333 -7.317 10.379 1.00 0.00 N ATOM 657 CA PRO A 51 0.304 -6.293 10.184 1.00 0.00 C ATOM 658 C PRO A 51 -1.105 -6.847 10.367 1.00 0.00 C ATOM 659 O PRO A 51 -1.469 -7.860 9.770 1.00 0.00 O ATOM 660 CB PRO A 51 0.517 -5.845 8.736 1.00 0.00 C ATOM 661 CG PRO A 51 1.161 -7.012 8.070 1.00 0.00 C ATOM 662 CD PRO A 51 2.010 -7.672 9.120 1.00 0.00 C ATOM 0 HA PRO A 51 0.390 -5.485 10.911 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -0.428 -5.588 8.258 1.00 0.00 H new ATOM 0 HB3 PRO A 51 1.151 -4.960 8.684 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.412 -7.703 7.683 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.767 -6.692 7.223 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.056 -8.752 8.979 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.036 -7.304 9.097 1.00 0.00 H new ATOM 667 N LYS A 52 -1.897 -6.175 11.197 1.00 0.00 N ATOM 668 CA LYS A 52 -3.268 -6.597 11.457 1.00 0.00 C ATOM 669 C LYS A 52 -4.261 -5.526 11.019 1.00 0.00 C ATOM 670 O LYS A 52 -4.981 -5.698 10.035 1.00 0.00 O ATOM 671 CB LYS A 52 -3.454 -6.903 12.946 1.00 0.00 C ATOM 672 CG LYS A 52 -2.271 -7.618 13.573 1.00 0.00 C ATOM 673 CD LYS A 52 -2.160 -7.317 15.058 1.00 0.00 C ATOM 674 CE LYS A 52 -0.739 -7.515 15.563 1.00 0.00 C ATOM 675 NZ LYS A 52 -0.473 -6.723 16.795 1.00 0.00 N ATOM 0 H LYS A 52 -1.612 -5.335 11.701 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.459 -7.501 10.879 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.628 -5.969 13.481 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -4.347 -7.515 13.074 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.375 -8.693 13.426 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.353 -7.314 13.070 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.474 -6.290 15.247 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.838 -7.965 15.613 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.570 -8.572 15.767 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.033 -7.224 14.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.506 -6.885 17.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.609 -5.712 16.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.129 -7.018 17.546 1.00 0.00 H new ATOM 685 N CYS A 53 -4.294 -4.420 11.754 1.00 0.00 N ATOM 686 CA CYS A 53 -5.198 -3.319 11.441 1.00 0.00 C ATOM 687 C CYS A 53 -5.415 -2.431 12.663 1.00 0.00 C ATOM 688 O CYS A 53 -6.224 -2.744 13.537 1.00 0.00 O ATOM 689 CB CYS A 53 -6.539 -3.860 10.944 1.00 0.00 C ATOM 690 SG CYS A 53 -7.924 -2.690 11.124 1.00 0.00 S ATOM 0 H CYS A 53 -3.705 -4.262 12.571 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.742 -2.718 10.654 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -6.442 -4.133 9.893 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -6.775 -4.773 11.490 1.00 0.00 H new ATOM 0 HG CYS A 53 -8.951 -3.128 10.459 1.00 0.00 H new ATOM 694 N THR A 54 -4.689 -1.319 12.716 1.00 0.00 N ATOM 695 CA THR A 54 -4.801 -0.384 13.829 1.00 0.00 C ATOM 696 C THR A 54 -6.227 -0.340 14.367 1.00 0.00 C ATOM 697 O THR A 54 -6.442 -0.257 15.576 1.00 0.00 O ATOM 698 CB THR A 54 -4.376 1.037 13.415 1.00 0.00 C ATOM 699 OG1 THR A 54 -3.209 1.431 14.144 1.00 0.00 O ATOM 700 CG2 THR A 54 -5.498 2.032 13.668 1.00 0.00 C ATOM 0 H THR A 54 -4.016 -1.044 12.000 1.00 0.00 H new ATOM 0 HA THR A 54 -4.131 -0.741 14.611 1.00 0.00 H new ATOM 0 HB THR A 54 -4.152 1.029 12.348 1.00 0.00 H new ATOM 0 HG1 THR A 54 -3.046 2.388 14.008 1.00 0.00 H new ATOM 0 HG21 THR A 54 -5.175 3.029 13.368 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.376 1.746 13.089 1.00 0.00 H new ATOM 0 HG23 THR A 54 -5.749 2.036 14.729 1.00 0.00 H new ATOM 708 N ALA A 55 -7.198 -0.396 13.462 1.00 0.00 N ATOM 709 CA ALA A 55 -8.604 -0.364 13.847 1.00 0.00 C ATOM 710 C ALA A 55 -8.923 -1.470 14.848 1.00 0.00 C ATOM 711 O ALA A 55 -9.062 -1.217 16.044 1.00 0.00 O ATOM 712 CB ALA A 55 -9.491 -0.490 12.617 1.00 0.00 C ATOM 0 H ALA A 55 -7.037 -0.464 12.457 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.803 0.594 14.327 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -10.538 -0.465 12.919 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -9.290 0.338 11.937 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -9.282 -1.433 12.113 1.00 0.00 H new ATOM 718 N CYS A 56 -9.040 -2.697 14.349 1.00 0.00 N ATOM 719 CA CYS A 56 -9.345 -3.841 15.199 1.00 0.00 C ATOM 720 C CYS A 56 -8.152 -4.788 15.285 1.00 0.00 C ATOM 721 O CYS A 56 -7.973 -5.488 16.281 1.00 0.00 O ATOM 722 CB CYS A 56 -10.567 -4.590 14.663 1.00 0.00 C ATOM 723 SG CYS A 56 -10.372 -5.209 12.960 1.00 0.00 S ATOM 0 H CYS A 56 -8.928 -2.924 13.361 1.00 0.00 H new ATOM 0 HA CYS A 56 -9.565 -3.470 16.200 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -10.782 -5.431 15.322 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -11.431 -3.927 14.701 1.00 0.00 H new ATOM 0 HG CYS A 56 -9.560 -4.433 12.306 1.00 0.00 H new ATOM 727 N GLN A 57 -7.339 -4.803 14.234 1.00 0.00 N ATOM 728 CA GLN A 57 -6.163 -5.665 14.190 1.00 0.00 C ATOM 729 C GLN A 57 -6.534 -7.071 13.731 1.00 0.00 C ATOM 730 O GLN A 57 -6.869 -7.931 14.545 1.00 0.00 O ATOM 731 CB GLN A 57 -5.498 -5.724 15.567 1.00 0.00 C ATOM 732 CG GLN A 57 -5.538 -4.404 16.320 1.00 0.00 C ATOM 733 CD GLN A 57 -4.169 -3.965 16.801 1.00 0.00 C ATOM 734 OE1 GLN A 57 -3.821 -4.142 17.969 1.00 0.00 O ATOM 735 NE2 GLN A 57 -3.383 -3.387 15.900 1.00 0.00 N ATOM 0 H GLN A 57 -7.473 -4.229 13.402 1.00 0.00 H new ATOM 0 HA GLN A 57 -5.461 -5.243 13.471 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -5.991 -6.490 16.166 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -4.460 -6.033 15.447 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -5.956 -3.633 15.672 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -6.207 -4.498 17.176 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -3.712 -3.260 14.943 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.451 -3.070 16.165 1.00 0.00 H new ATOM 742 N GLU A 58 -6.473 -7.296 12.422 1.00 0.00 N ATOM 743 CA GLU A 58 -6.805 -8.598 11.856 1.00 0.00 C ATOM 744 C GLU A 58 -5.696 -9.085 10.927 1.00 0.00 C ATOM 745 O GLU A 58 -5.013 -10.067 11.220 1.00 0.00 O ATOM 746 CB GLU A 58 -8.129 -8.525 11.093 1.00 0.00 C ATOM 747 CG GLU A 58 -9.261 -9.285 11.764 1.00 0.00 C ATOM 748 CD GLU A 58 -9.536 -10.623 11.106 1.00 0.00 C ATOM 749 OE1 GLU A 58 -8.564 -11.332 10.772 1.00 0.00 O ATOM 750 OE2 GLU A 58 -10.725 -10.961 10.924 1.00 0.00 O ATOM 0 H GLU A 58 -6.197 -6.595 11.735 1.00 0.00 H new ATOM 0 HA GLU A 58 -6.906 -9.308 12.677 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -8.419 -7.480 10.984 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -7.982 -8.921 10.088 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -9.014 -9.444 12.814 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -10.166 -8.679 11.738 1.00 0.00 H new ATOM 755 N SER A 59 -5.527 -8.394 9.805 1.00 0.00 N ATOM 756 CA SER A 59 -4.505 -8.758 8.830 1.00 0.00 C ATOM 757 C SER A 59 -4.471 -7.756 7.679 1.00 0.00 C ATOM 758 O SER A 59 -5.490 -7.501 7.035 1.00 0.00 O ATOM 759 CB SER A 59 -4.764 -10.165 8.290 1.00 0.00 C ATOM 760 OG SER A 59 -3.718 -11.050 8.651 1.00 0.00 O ATOM 0 H SER A 59 -6.084 -7.579 9.548 1.00 0.00 H new ATOM 0 HA SER A 59 -3.537 -8.742 9.331 1.00 0.00 H new ATOM 0 HB2 SER A 59 -5.711 -10.539 8.679 1.00 0.00 H new ATOM 0 HB3 SER A 59 -4.857 -10.130 7.205 1.00 0.00 H new ATOM 0 HG SER A 59 -3.683 -11.134 9.627 1.00 0.00 H new ATOM 765 N ILE A 60 -3.295 -7.194 7.427 1.00 0.00 N ATOM 766 CA ILE A 60 -3.128 -6.221 6.353 1.00 0.00 C ATOM 767 C ILE A 60 -2.082 -6.689 5.346 1.00 0.00 C ATOM 768 O ILE A 60 -0.943 -6.982 5.709 1.00 0.00 O ATOM 769 CB ILE A 60 -2.715 -4.843 6.901 1.00 0.00 C ATOM 770 CG1 ILE A 60 -3.239 -4.658 8.327 1.00 0.00 C ATOM 771 CG2 ILE A 60 -3.234 -3.736 5.995 1.00 0.00 C ATOM 772 CD1 ILE A 60 -2.658 -3.456 9.035 1.00 0.00 C ATOM 0 H ILE A 60 -2.443 -7.395 7.951 1.00 0.00 H new ATOM 0 HA ILE A 60 -4.094 -6.131 5.856 1.00 0.00 H new ATOM 0 HB ILE A 60 -1.627 -4.789 6.923 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -4.324 -4.561 8.296 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -3.015 -5.554 8.906 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -2.934 -2.768 6.395 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -2.819 -3.860 4.995 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -4.322 -3.787 5.945 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.075 -3.389 10.040 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -1.575 -3.559 9.098 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -2.905 -2.552 8.479 1.00 0.00 H new ATOM 783 N VAL A 61 -2.477 -6.754 4.079 1.00 0.00 N ATOM 784 CA VAL A 61 -1.573 -7.182 3.018 1.00 0.00 C ATOM 785 C VAL A 61 -1.888 -6.471 1.707 1.00 0.00 C ATOM 786 O VAL A 61 -3.051 -6.332 1.327 1.00 0.00 O ATOM 787 CB VAL A 61 -1.652 -8.705 2.794 1.00 0.00 C ATOM 788 CG1 VAL A 61 -0.832 -9.109 1.578 1.00 0.00 C ATOM 789 CG2 VAL A 61 -1.183 -9.450 4.035 1.00 0.00 C ATOM 0 H VAL A 61 -3.417 -6.516 3.762 1.00 0.00 H new ATOM 0 HA VAL A 61 -0.564 -6.920 3.337 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.692 -8.974 2.607 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.900 -10.188 1.436 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -1.218 -8.601 0.694 1.00 0.00 H new ATOM 0 HG13 VAL A 61 0.210 -8.828 1.732 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -1.245 -10.524 3.860 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.151 -9.177 4.255 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -1.817 -9.183 4.881 1.00 0.00 H new ATOM 799 N LYS A 62 -0.844 -6.022 1.018 1.00 0.00 N ATOM 800 CA LYS A 62 -1.008 -5.325 -0.252 1.00 0.00 C ATOM 801 C LYS A 62 -1.751 -6.197 -1.259 1.00 0.00 C ATOM 802 O LYS A 62 -2.738 -5.768 -1.856 1.00 0.00 O ATOM 803 CB LYS A 62 0.357 -4.926 -0.817 1.00 0.00 C ATOM 804 CG LYS A 62 1.341 -6.080 -0.905 1.00 0.00 C ATOM 805 CD LYS A 62 2.778 -5.586 -0.949 1.00 0.00 C ATOM 806 CE LYS A 62 3.766 -6.739 -0.863 1.00 0.00 C ATOM 807 NZ LYS A 62 4.195 -7.203 -2.212 1.00 0.00 N ATOM 0 H LYS A 62 0.125 -6.129 1.318 1.00 0.00 H new ATOM 0 HA LYS A 62 -1.597 -4.426 -0.072 1.00 0.00 H new ATOM 0 HB2 LYS A 62 0.219 -4.501 -1.811 1.00 0.00 H new ATOM 0 HB3 LYS A 62 0.784 -4.142 -0.192 1.00 0.00 H new ATOM 0 HG2 LYS A 62 1.208 -6.739 -0.047 1.00 0.00 H new ATOM 0 HG3 LYS A 62 1.131 -6.671 -1.796 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.945 -5.030 -1.872 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.952 -4.894 -0.125 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.640 -6.427 -0.291 1.00 0.00 H new ATOM 0 HE3 LYS A 62 3.311 -7.568 -0.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.868 -7.989 -2.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 3.364 -7.525 -2.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.653 -6.419 -2.720 1.00 0.00 H new ATOM 817 N ASP A 63 -1.271 -7.422 -1.441 1.00 0.00 N ATOM 818 CA ASP A 63 -1.892 -8.356 -2.374 1.00 0.00 C ATOM 819 C ASP A 63 -3.383 -8.503 -2.084 1.00 0.00 C ATOM 820 O ASP A 63 -4.214 -8.406 -2.987 1.00 0.00 O ATOM 821 CB ASP A 63 -1.208 -9.721 -2.294 1.00 0.00 C ATOM 822 CG ASP A 63 0.253 -9.614 -1.902 1.00 0.00 C ATOM 823 OD1 ASP A 63 1.013 -8.935 -2.624 1.00 0.00 O ATOM 824 OD2 ASP A 63 0.637 -10.211 -0.874 1.00 0.00 O ATOM 0 H ASP A 63 -0.454 -7.792 -0.955 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.773 -7.957 -3.382 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.731 -10.344 -1.569 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.287 -10.221 -3.259 1.00 0.00 H new ATOM 828 N LYS A 64 -3.714 -8.738 -0.819 1.00 0.00 N ATOM 829 CA LYS A 64 -5.104 -8.899 -0.409 1.00 0.00 C ATOM 830 C LYS A 64 -5.790 -7.544 -0.271 1.00 0.00 C ATOM 831 O LYS A 64 -6.958 -7.464 0.112 1.00 0.00 O ATOM 832 CB LYS A 64 -5.181 -9.659 0.918 1.00 0.00 C ATOM 833 CG LYS A 64 -4.178 -10.794 1.027 1.00 0.00 C ATOM 834 CD LYS A 64 -4.301 -11.762 -0.138 1.00 0.00 C ATOM 835 CE LYS A 64 -4.003 -13.190 0.291 1.00 0.00 C ATOM 836 NZ LYS A 64 -5.187 -13.839 0.920 1.00 0.00 N ATOM 0 H LYS A 64 -3.038 -8.821 -0.060 1.00 0.00 H new ATOM 0 HA LYS A 64 -5.620 -9.472 -1.179 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -5.016 -8.960 1.738 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -6.187 -10.061 1.039 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -3.168 -10.386 1.057 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -4.333 -11.329 1.964 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -5.308 -11.708 -0.553 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -3.613 -11.468 -0.931 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -3.688 -13.771 -0.576 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -3.171 -13.191 0.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -4.943 -14.811 1.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -5.473 -13.299 1.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -5.973 -13.861 0.240 1.00 0.00 H new ATOM 846 N VAL A 65 -5.059 -6.480 -0.588 1.00 0.00 N ATOM 847 CA VAL A 65 -5.599 -5.128 -0.502 1.00 0.00 C ATOM 848 C VAL A 65 -6.105 -4.652 -1.859 1.00 0.00 C ATOM 849 O VAL A 65 -5.543 -4.995 -2.899 1.00 0.00 O ATOM 850 CB VAL A 65 -4.543 -4.135 0.018 1.00 0.00 C ATOM 851 CG1 VAL A 65 -4.485 -2.903 -0.873 1.00 0.00 C ATOM 852 CG2 VAL A 65 -4.840 -3.747 1.458 1.00 0.00 C ATOM 0 H VAL A 65 -4.091 -6.528 -0.907 1.00 0.00 H new ATOM 0 HA VAL A 65 -6.431 -5.162 0.201 1.00 0.00 H new ATOM 0 HB VAL A 65 -3.568 -4.621 -0.009 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -3.734 -2.212 -0.490 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -4.221 -3.200 -1.888 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -5.458 -2.413 -0.880 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -4.084 -3.045 1.809 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -5.823 -3.279 1.513 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -4.826 -4.638 2.085 1.00 0.00 H new ATOM 862 N PHE A 66 -7.171 -3.859 -1.840 1.00 0.00 N ATOM 863 CA PHE A 66 -7.755 -3.334 -3.070 1.00 0.00 C ATOM 864 C PHE A 66 -8.629 -2.118 -2.780 1.00 0.00 C ATOM 865 O PHE A 66 -8.429 -1.071 -3.396 1.00 0.00 O ATOM 866 CB PHE A 66 -8.581 -4.416 -3.769 1.00 0.00 C ATOM 867 CG PHE A 66 -9.309 -5.323 -2.817 1.00 0.00 C ATOM 868 CD1 PHE A 66 -10.350 -4.841 -2.039 1.00 0.00 C ATOM 869 CD2 PHE A 66 -8.952 -6.656 -2.701 1.00 0.00 C ATOM 870 CE1 PHE A 66 -11.021 -5.673 -1.163 1.00 0.00 C ATOM 871 CE2 PHE A 66 -9.620 -7.493 -1.827 1.00 0.00 C ATOM 872 CZ PHE A 66 -10.655 -7.001 -1.057 1.00 0.00 C ATOM 0 H PHE A 66 -7.648 -3.566 -0.988 1.00 0.00 H new ATOM 0 HA PHE A 66 -6.942 -3.026 -3.727 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -9.305 -3.939 -4.430 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -7.922 -5.015 -4.398 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -10.640 -3.804 -2.118 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -8.143 -7.046 -3.300 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -11.830 -5.286 -0.562 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -9.333 -8.531 -1.747 1.00 0.00 H new ATOM 0 HZ PHE A 66 -11.178 -7.653 -0.373 1.00 0.00 H new