USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=25 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 20 LYS NZ :NH3+ -160:sc= 0.505 (180deg=-0.423) USER MOD Set 1.2: A 54 THR OG1 : rot -120:sc= 0.714 USER MOD Set 2.1: A 31 THR OG1 : rot -90:sc= 0.841 USER MOD Set 2.2: A 33 CYS SG : rot -63:sc= 1.93 USER MOD Set 2.3: A 35 HIS : no HE2:sc= -7.81! C(o=-9.5!,f=-16!) USER MOD Set 2.4: A 53 CYS SG : rot 169:sc= -3.84! USER MOD Set 2.5: A 56 CYS SG : rot -34:sc= -0.609 USER MOD Set 3.1: A 18 CYS SG : rot 153:sc= -0.255 USER MOD Set 3.2: A 21 CYS SG : rot -35:sc= -3.73 USER MOD Set 3.3: A 38 CYS SG : rot -144:sc= 0.933 USER MOD Set 3.4: A 41 CYS SG : rot 91:sc= -1.71 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 :FLIP no HD1:sc= -1.76! C(o=-2.6!,f=-1.8!) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 54:sc= 1.21 USER MOD Single : A 29 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00923) USER MOD Single : A 30 GLN : amide:sc= -0.0675 K(o=-0.068,f=-1.5!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 173:sc= -4.93! (180deg=-5.02!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot -32:sc= 0.832 USER MOD Single : A 49 SER OG : rot 180:sc= -0.171 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN :FLIP amide:sc= -0.249 F(o=-2.3,f=-0.25) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 157:sc= -0.183 (180deg=-0.83) USER MOD ----------------------------------------------------------------- ATOM 187 N TYR A 16 -14.193 8.287 1.752 1.00 0.00 N ATOM 188 CA TYR A 16 -13.737 7.479 2.877 1.00 0.00 C ATOM 189 C TYR A 16 -12.649 8.203 3.664 1.00 0.00 C ATOM 190 O TYR A 16 -12.238 9.307 3.307 1.00 0.00 O ATOM 191 CB TYR A 16 -13.213 6.129 2.384 1.00 0.00 C ATOM 192 CG TYR A 16 -14.228 5.340 1.588 1.00 0.00 C ATOM 193 CD1 TYR A 16 -15.529 5.800 1.434 1.00 0.00 C ATOM 194 CD2 TYR A 16 -13.884 4.135 0.987 1.00 0.00 C ATOM 195 CE1 TYR A 16 -16.460 5.081 0.708 1.00 0.00 C ATOM 196 CE2 TYR A 16 -14.807 3.410 0.259 1.00 0.00 C ATOM 197 CZ TYR A 16 -16.094 3.888 0.123 1.00 0.00 C ATOM 198 OH TYR A 16 -17.017 3.169 -0.603 1.00 0.00 O ATOM 0 HA TYR A 16 -14.587 7.312 3.538 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -12.329 6.295 1.768 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -12.896 5.536 3.242 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -15.819 6.736 1.889 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -12.877 3.759 1.091 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -17.468 5.452 0.600 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -14.523 2.475 -0.201 1.00 0.00 H new ATOM 0 HH TYR A 16 -16.598 2.354 -0.949 1.00 0.00 H new ATOM 207 N LYS A 17 -12.185 7.572 4.737 1.00 0.00 N ATOM 208 CA LYS A 17 -11.143 8.152 5.576 1.00 0.00 C ATOM 209 C LYS A 17 -10.256 7.065 6.173 1.00 0.00 C ATOM 210 O LYS A 17 -10.740 6.005 6.572 1.00 0.00 O ATOM 211 CB LYS A 17 -11.768 8.989 6.696 1.00 0.00 C ATOM 212 CG LYS A 17 -10.871 9.142 7.912 1.00 0.00 C ATOM 213 CD LYS A 17 -11.395 8.347 9.096 1.00 0.00 C ATOM 214 CE LYS A 17 -12.242 9.211 10.017 1.00 0.00 C ATOM 215 NZ LYS A 17 -13.669 8.785 10.018 1.00 0.00 N ATOM 0 H LYS A 17 -12.515 6.658 5.047 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.525 8.796 4.951 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -12.011 9.978 6.307 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.707 8.528 7.003 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.863 8.808 7.666 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.800 10.195 8.183 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.988 7.506 8.737 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.557 7.930 9.655 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.846 9.158 11.031 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.174 10.252 9.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.214 9.398 10.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.054 8.860 9.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.737 7.799 10.342 1.00 0.00 H new ATOM 225 N CYS A 18 -8.956 7.334 6.233 1.00 0.00 N ATOM 226 CA CYS A 18 -8.002 6.379 6.782 1.00 0.00 C ATOM 227 C CYS A 18 -8.328 6.060 8.238 1.00 0.00 C ATOM 228 O CYS A 18 -8.725 6.939 9.003 1.00 0.00 O ATOM 229 CB CYS A 18 -6.578 6.930 6.675 1.00 0.00 C ATOM 230 SG CYS A 18 -5.334 5.955 7.580 1.00 0.00 S ATOM 0 H CYS A 18 -8.539 8.206 5.908 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.073 5.459 6.202 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.295 6.974 5.623 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.566 7.953 7.051 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.171 6.109 7.020 1.00 0.00 H new ATOM 234 N GLU A 19 -8.159 4.796 8.614 1.00 0.00 N ATOM 235 CA GLU A 19 -8.437 4.362 9.978 1.00 0.00 C ATOM 236 C GLU A 19 -7.235 4.613 10.884 1.00 0.00 C ATOM 237 O GLU A 19 -7.045 3.927 11.889 1.00 0.00 O ATOM 238 CB GLU A 19 -8.802 2.876 9.998 1.00 0.00 C ATOM 239 CG GLU A 19 -10.279 2.609 9.760 1.00 0.00 C ATOM 240 CD GLU A 19 -11.175 3.564 10.525 1.00 0.00 C ATOM 241 OE1 GLU A 19 -11.333 3.378 11.750 1.00 0.00 O ATOM 242 OE2 GLU A 19 -11.719 4.497 9.898 1.00 0.00 O ATOM 0 H GLU A 19 -7.831 4.055 7.994 1.00 0.00 H new ATOM 0 HA GLU A 19 -9.280 4.942 10.353 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.220 2.357 9.236 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.515 2.453 10.961 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.492 2.692 8.694 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.511 1.585 10.053 1.00 0.00 H new ATOM 247 N LYS A 20 -6.426 5.604 10.522 1.00 0.00 N ATOM 248 CA LYS A 20 -5.243 5.949 11.301 1.00 0.00 C ATOM 249 C LYS A 20 -5.098 7.462 11.429 1.00 0.00 C ATOM 250 O LYS A 20 -5.259 8.022 12.514 1.00 0.00 O ATOM 251 CB LYS A 20 -3.988 5.359 10.651 1.00 0.00 C ATOM 252 CG LYS A 20 -3.262 4.356 11.529 1.00 0.00 C ATOM 253 CD LYS A 20 -2.293 3.509 10.723 1.00 0.00 C ATOM 254 CE LYS A 20 -1.639 2.437 11.584 1.00 0.00 C ATOM 255 NZ LYS A 20 -1.571 2.843 13.015 1.00 0.00 N ATOM 0 H LYS A 20 -6.569 6.182 9.694 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.361 5.527 12.299 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.267 4.875 9.715 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.305 6.170 10.399 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.720 4.883 12.314 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.988 3.710 12.022 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.822 3.039 9.894 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.524 4.148 10.289 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.201 1.507 11.496 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.633 2.237 11.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.846 2.279 13.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.325 3.852 13.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.495 2.683 13.466 1.00 0.00 H new ATOM 265 N CYS A 21 -4.795 8.119 10.314 1.00 0.00 N ATOM 266 CA CYS A 21 -4.630 9.568 10.301 1.00 0.00 C ATOM 267 C CYS A 21 -5.945 10.262 9.958 1.00 0.00 C ATOM 268 O CYS A 21 -5.996 11.485 9.821 1.00 0.00 O ATOM 269 CB CYS A 21 -3.550 9.969 9.296 1.00 0.00 C ATOM 270 SG CYS A 21 -3.798 9.287 7.625 1.00 0.00 S ATOM 0 H CYS A 21 -4.659 7.671 9.408 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.323 9.884 11.298 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.515 11.057 9.231 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.580 9.641 9.671 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.323 8.101 7.714 1.00 0.00 H new ATOM 274 N HIS A 22 -7.005 9.473 9.819 1.00 0.00 N ATOM 275 CA HIS A 22 -8.321 10.011 9.492 1.00 0.00 C ATOM 276 C HIS A 22 -8.288 10.754 8.159 1.00 0.00 C ATOM 277 O HIS A 22 -9.144 11.597 7.885 1.00 0.00 O ATOM 278 CB HIS A 22 -8.801 10.949 10.600 1.00 0.00 C ATOM 279 CG HIS A 22 -8.032 10.810 11.878 1.00 0.00 C ATOM 280 ND1 HIS A 22 -7.667 9.710 12.576 1.00 0.00 N flip ATOM 281 CD2 HIS A 22 -7.548 11.890 12.584 1.00 0.00 C flip ATOM 282 CE1 HIS A 22 -6.974 10.140 13.681 1.00 0.00 C flip ATOM 283 NE2 HIS A 22 -6.916 11.460 13.662 1.00 0.00 N flip ATOM 0 H HIS A 22 -6.979 8.459 9.928 1.00 0.00 H new ATOM 0 HA HIS A 22 -9.017 9.176 9.406 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.726 11.979 10.251 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.855 10.755 10.797 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.667 12.925 12.301 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.546 9.503 14.441 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.461 12.047 14.361 1.00 0.00 H new ATOM 290 N LEU A 23 -7.297 10.434 7.335 1.00 0.00 N ATOM 291 CA LEU A 23 -7.152 11.072 6.030 1.00 0.00 C ATOM 292 C LEU A 23 -8.330 10.730 5.124 1.00 0.00 C ATOM 293 O LEU A 23 -8.501 9.583 4.714 1.00 0.00 O ATOM 294 CB LEU A 23 -5.843 10.635 5.370 1.00 0.00 C ATOM 295 CG LEU A 23 -4.647 11.567 5.568 1.00 0.00 C ATOM 296 CD1 LEU A 23 -4.503 12.509 4.384 1.00 0.00 C ATOM 297 CD2 LEU A 23 -4.794 12.353 6.863 1.00 0.00 C ATOM 0 H LEU A 23 -6.582 9.738 7.546 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.134 12.151 6.180 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.578 9.650 5.753 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.018 10.524 4.300 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.744 10.960 5.634 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.647 13.165 4.543 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.352 11.929 3.474 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.407 13.110 4.285 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.934 13.011 6.989 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.706 12.950 6.825 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.847 11.662 7.704 1.00 0.00 H new ATOM 308 N VAL A 24 -9.142 11.737 4.813 1.00 0.00 N ATOM 309 CA VAL A 24 -10.302 11.545 3.953 1.00 0.00 C ATOM 310 C VAL A 24 -9.881 11.162 2.538 1.00 0.00 C ATOM 311 O VAL A 24 -9.373 11.993 1.784 1.00 0.00 O ATOM 312 CB VAL A 24 -11.172 12.814 3.891 1.00 0.00 C ATOM 313 CG1 VAL A 24 -12.129 12.750 2.710 1.00 0.00 C ATOM 314 CG2 VAL A 24 -11.933 13.002 5.195 1.00 0.00 C ATOM 0 H VAL A 24 -9.017 12.693 5.145 1.00 0.00 H new ATOM 0 HA VAL A 24 -10.886 10.734 4.388 1.00 0.00 H new ATOM 0 HB VAL A 24 -10.518 13.675 3.751 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -12.735 13.656 2.683 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -11.560 12.667 1.784 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -12.779 11.881 2.815 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -12.543 13.903 5.134 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -12.577 12.140 5.368 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -11.225 13.098 6.019 1.00 0.00 H new ATOM 324 N LEU A 25 -10.095 9.900 2.184 1.00 0.00 N ATOM 325 CA LEU A 25 -9.738 9.406 0.859 1.00 0.00 C ATOM 326 C LEU A 25 -10.978 8.949 0.096 1.00 0.00 C ATOM 327 O LEU A 25 -12.066 8.846 0.662 1.00 0.00 O ATOM 328 CB LEU A 25 -8.743 8.251 0.974 1.00 0.00 C ATOM 329 CG LEU A 25 -8.214 7.959 2.379 1.00 0.00 C ATOM 330 CD1 LEU A 25 -7.836 6.491 2.514 1.00 0.00 C ATOM 331 CD2 LEU A 25 -7.022 8.850 2.697 1.00 0.00 C ATOM 0 H LEU A 25 -10.514 9.200 2.796 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.274 10.223 0.307 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.219 7.348 0.592 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.894 8.463 0.324 1.00 0.00 H new ATOM 0 HG LEU A 25 -9.006 8.176 3.096 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.462 6.303 3.520 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.714 5.871 2.331 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.061 6.246 1.787 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.659 8.628 3.701 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.227 8.665 1.975 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.325 9.896 2.644 1.00 0.00 H new ATOM 342 N CYS A 26 -10.805 8.673 -1.192 1.00 0.00 N ATOM 343 CA CYS A 26 -11.908 8.225 -2.035 1.00 0.00 C ATOM 344 C CYS A 26 -11.803 6.729 -2.317 1.00 0.00 C ATOM 345 O CYS A 26 -12.812 6.053 -2.517 1.00 0.00 O ATOM 346 CB CYS A 26 -11.922 9.005 -3.350 1.00 0.00 C ATOM 347 SG CYS A 26 -11.397 10.742 -3.192 1.00 0.00 S ATOM 0 H CYS A 26 -9.910 8.752 -1.676 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.840 8.411 -1.501 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.269 8.503 -4.064 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -12.929 8.978 -3.765 1.00 0.00 H new ATOM 0 HG CYS A 26 -11.440 11.316 -4.358 1.00 0.00 H new ATOM 351 N SER A 27 -10.576 6.220 -2.331 1.00 0.00 N ATOM 352 CA SER A 27 -10.338 4.805 -2.593 1.00 0.00 C ATOM 353 C SER A 27 -9.142 4.298 -1.794 1.00 0.00 C ATOM 354 O SER A 27 -8.019 4.215 -2.293 1.00 0.00 O ATOM 355 CB SER A 27 -10.104 4.573 -4.087 1.00 0.00 C ATOM 356 OG SER A 27 -8.879 5.150 -4.506 1.00 0.00 O ATOM 0 H SER A 27 -9.731 6.766 -2.164 1.00 0.00 H new ATOM 0 HA SER A 27 -11.222 4.250 -2.281 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.096 3.503 -4.295 1.00 0.00 H new ATOM 0 HB3 SER A 27 -10.927 5.003 -4.658 1.00 0.00 H new ATOM 0 HG SER A 27 -8.151 4.817 -3.941 1.00 0.00 H new ATOM 361 N PRO A 28 -9.385 3.951 -0.521 1.00 0.00 N ATOM 362 CA PRO A 28 -8.340 3.446 0.375 1.00 0.00 C ATOM 363 C PRO A 28 -7.865 2.051 -0.016 1.00 0.00 C ATOM 364 O PRO A 28 -8.112 1.590 -1.132 1.00 0.00 O ATOM 365 CB PRO A 28 -9.032 3.411 1.741 1.00 0.00 C ATOM 366 CG PRO A 28 -10.482 3.278 1.428 1.00 0.00 C ATOM 367 CD PRO A 28 -10.698 4.026 0.141 1.00 0.00 C ATOM 0 HA PRO A 28 -7.445 4.068 0.350 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -8.678 2.574 2.342 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -8.831 4.319 2.310 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -10.764 2.230 1.323 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -11.094 3.694 2.229 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -11.480 3.567 -0.464 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -10.999 5.058 0.322 1.00 0.00 H new ATOM 372 N LYS A 29 -7.181 1.383 0.907 1.00 0.00 N ATOM 373 CA LYS A 29 -6.672 0.040 0.658 1.00 0.00 C ATOM 374 C LYS A 29 -7.387 -0.984 1.534 1.00 0.00 C ATOM 375 O LYS A 29 -6.772 -1.618 2.391 1.00 0.00 O ATOM 376 CB LYS A 29 -5.165 -0.013 0.921 1.00 0.00 C ATOM 377 CG LYS A 29 -4.482 1.341 0.821 1.00 0.00 C ATOM 378 CD LYS A 29 -4.691 1.970 -0.546 1.00 0.00 C ATOM 379 CE LYS A 29 -3.445 2.704 -1.018 1.00 0.00 C ATOM 380 NZ LYS A 29 -3.704 3.503 -2.248 1.00 0.00 N ATOM 0 H LYS A 29 -6.967 1.750 1.834 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.862 -0.206 -0.387 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.992 -0.425 1.915 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -4.704 -0.697 0.208 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.873 2.005 1.592 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.415 1.226 1.011 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -4.954 1.196 -1.267 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.530 2.665 -0.504 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.089 3.362 -0.225 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.651 1.983 -1.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.823 3.961 -2.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.051 2.877 -3.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -4.419 4.230 -2.045 1.00 0.00 H new ATOM 390 N GLN A 30 -8.689 -1.139 1.313 1.00 0.00 N ATOM 391 CA GLN A 30 -9.486 -2.086 2.083 1.00 0.00 C ATOM 392 C GLN A 30 -8.668 -3.322 2.441 1.00 0.00 C ATOM 393 O GLN A 30 -8.208 -4.051 1.563 1.00 0.00 O ATOM 394 CB GLN A 30 -10.732 -2.495 1.294 1.00 0.00 C ATOM 395 CG GLN A 30 -12.022 -2.371 2.088 1.00 0.00 C ATOM 396 CD GLN A 30 -13.252 -2.334 1.202 1.00 0.00 C ATOM 397 OE1 GLN A 30 -13.191 -1.889 0.056 1.00 0.00 O ATOM 398 NE2 GLN A 30 -14.376 -2.802 1.730 1.00 0.00 N ATOM 0 H GLN A 30 -9.213 -0.621 0.608 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.793 -1.597 3.007 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -10.805 -1.876 0.399 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -10.618 -3.526 0.960 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -12.101 -3.211 2.778 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -11.987 -1.464 2.692 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.380 -3.161 2.685 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -15.236 -2.802 1.181 1.00 0.00 H new ATOM 405 N THR A 31 -8.490 -3.552 3.738 1.00 0.00 N ATOM 406 CA THR A 31 -7.726 -4.699 4.214 1.00 0.00 C ATOM 407 C THR A 31 -8.550 -5.979 4.136 1.00 0.00 C ATOM 408 O THR A 31 -9.453 -6.097 3.307 1.00 0.00 O ATOM 409 CB THR A 31 -7.251 -4.494 5.664 1.00 0.00 C ATOM 410 OG1 THR A 31 -8.336 -4.715 6.571 1.00 0.00 O ATOM 411 CG2 THR A 31 -6.696 -3.091 5.860 1.00 0.00 C ATOM 0 H THR A 31 -8.865 -2.959 4.478 1.00 0.00 H new ATOM 0 HA THR A 31 -6.856 -4.791 3.564 1.00 0.00 H new ATOM 0 HB THR A 31 -6.457 -5.212 5.867 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.809 -3.871 6.727 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.367 -2.971 6.892 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.851 -2.937 5.189 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.472 -2.358 5.639 1.00 0.00 H new ATOM 419 N GLU A 32 -8.235 -6.933 5.006 1.00 0.00 N ATOM 420 CA GLU A 32 -8.948 -8.205 5.034 1.00 0.00 C ATOM 421 C GLU A 32 -9.915 -8.260 6.214 1.00 0.00 C ATOM 422 O GLU A 32 -10.427 -9.324 6.564 1.00 0.00 O ATOM 423 CB GLU A 32 -7.958 -9.368 5.119 1.00 0.00 C ATOM 424 CG GLU A 32 -8.166 -10.423 4.045 1.00 0.00 C ATOM 425 CD GLU A 32 -9.110 -11.526 4.486 1.00 0.00 C ATOM 426 OE1 GLU A 32 -10.271 -11.214 4.823 1.00 0.00 O ATOM 427 OE2 GLU A 32 -8.687 -12.700 4.492 1.00 0.00 O ATOM 0 H GLU A 32 -7.492 -6.850 5.700 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.521 -8.291 4.111 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -6.943 -8.977 5.041 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -8.044 -9.837 6.099 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -8.562 -9.949 3.147 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -7.203 -10.859 3.778 1.00 0.00 H new ATOM 432 N CYS A 33 -10.162 -7.105 6.823 1.00 0.00 N ATOM 433 CA CYS A 33 -11.066 -7.019 7.964 1.00 0.00 C ATOM 434 C CYS A 33 -12.182 -6.013 7.699 1.00 0.00 C ATOM 435 O CYS A 33 -13.206 -6.013 8.380 1.00 0.00 O ATOM 436 CB CYS A 33 -10.294 -6.623 9.224 1.00 0.00 C ATOM 437 SG CYS A 33 -9.805 -4.869 9.275 1.00 0.00 S ATOM 0 H CYS A 33 -9.748 -6.215 6.545 1.00 0.00 H new ATOM 0 HA CYS A 33 -11.515 -8.001 8.115 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.907 -6.844 10.098 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.399 -7.241 9.298 1.00 0.00 H new ATOM 0 HG CYS A 33 -8.989 -4.617 8.295 1.00 0.00 H new ATOM 441 N GLY A 34 -11.974 -5.156 6.705 1.00 0.00 N ATOM 442 CA GLY A 34 -12.971 -4.156 6.367 1.00 0.00 C ATOM 443 C GLY A 34 -12.431 -2.743 6.464 1.00 0.00 C ATOM 444 O GLY A 34 -12.474 -1.985 5.494 1.00 0.00 O ATOM 0 H GLY A 34 -11.133 -5.136 6.127 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.332 -4.335 5.354 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -13.827 -4.261 7.034 1.00 0.00 H new ATOM 448 N HIS A 35 -11.921 -2.386 7.639 1.00 0.00 N ATOM 449 CA HIS A 35 -11.371 -1.053 7.860 1.00 0.00 C ATOM 450 C HIS A 35 -10.578 -0.584 6.644 1.00 0.00 C ATOM 451 O HIS A 35 -10.171 -1.390 5.808 1.00 0.00 O ATOM 452 CB HIS A 35 -10.476 -1.047 9.100 1.00 0.00 C ATOM 453 CG HIS A 35 -11.226 -1.253 10.380 1.00 0.00 C ATOM 454 ND1 HIS A 35 -11.334 -2.480 11.000 1.00 0.00 N ATOM 455 CD2 HIS A 35 -11.905 -0.378 11.159 1.00 0.00 C ATOM 456 CE1 HIS A 35 -12.049 -2.351 12.104 1.00 0.00 C ATOM 457 NE2 HIS A 35 -12.407 -1.087 12.223 1.00 0.00 N ATOM 0 H HIS A 35 -11.877 -3.001 8.452 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.202 -0.365 8.017 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.724 -1.829 8.999 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.943 -0.097 9.149 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -10.926 -3.351 10.660 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -12.029 0.679 10.978 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.298 -3.146 12.792 1.00 0.00 H new ATOM 464 N ARG A 36 -10.364 0.725 6.553 1.00 0.00 N ATOM 465 CA ARG A 36 -9.621 1.301 5.438 1.00 0.00 C ATOM 466 C ARG A 36 -8.443 2.131 5.940 1.00 0.00 C ATOM 467 O ARG A 36 -8.463 2.640 7.061 1.00 0.00 O ATOM 468 CB ARG A 36 -10.542 2.170 4.579 1.00 0.00 C ATOM 469 CG ARG A 36 -11.622 1.382 3.856 1.00 0.00 C ATOM 470 CD ARG A 36 -12.898 2.197 3.704 1.00 0.00 C ATOM 471 NE ARG A 36 -14.054 1.353 3.412 1.00 0.00 N ATOM 472 CZ ARG A 36 -14.736 0.694 4.342 1.00 0.00 C ATOM 473 NH1 ARG A 36 -14.382 0.782 5.616 1.00 0.00 N ATOM 474 NH2 ARG A 36 -15.777 -0.053 3.998 1.00 0.00 N ATOM 0 H ARG A 36 -10.694 1.406 7.237 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.234 0.483 4.831 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -11.014 2.921 5.213 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.941 2.705 3.844 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -11.260 1.084 2.872 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.837 0.467 4.407 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -13.081 2.758 4.620 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.770 2.926 2.904 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.354 1.265 2.441 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -13.584 1.357 5.885 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -14.908 0.275 6.328 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -16.054 -0.122 3.019 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -16.300 -0.559 4.713 1.00 0.00 H new ATOM 485 N PHE A 37 -7.419 2.263 5.104 1.00 0.00 N ATOM 486 CA PHE A 37 -6.232 3.029 5.464 1.00 0.00 C ATOM 487 C PHE A 37 -5.666 3.756 4.247 1.00 0.00 C ATOM 488 O PHE A 37 -6.005 3.441 3.106 1.00 0.00 O ATOM 489 CB PHE A 37 -5.166 2.108 6.062 1.00 0.00 C ATOM 490 CG PHE A 37 -5.544 1.548 7.404 1.00 0.00 C ATOM 491 CD1 PHE A 37 -6.237 0.354 7.500 1.00 0.00 C ATOM 492 CD2 PHE A 37 -5.204 2.217 8.569 1.00 0.00 C ATOM 493 CE1 PHE A 37 -6.586 -0.164 8.734 1.00 0.00 C ATOM 494 CE2 PHE A 37 -5.549 1.705 9.805 1.00 0.00 C ATOM 495 CZ PHE A 37 -6.240 0.512 9.887 1.00 0.00 C ATOM 0 H PHE A 37 -7.387 1.849 4.172 1.00 0.00 H new ATOM 0 HA PHE A 37 -6.520 3.771 6.209 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -4.980 1.284 5.373 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -4.231 2.661 6.158 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.508 -0.179 6.601 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.663 3.150 8.510 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -7.128 -1.096 8.796 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -5.279 2.237 10.705 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.509 0.108 10.852 1.00 0.00 H new ATOM 504 N CYS A 38 -4.802 4.735 4.500 1.00 0.00 N ATOM 505 CA CYS A 38 -4.189 5.510 3.428 1.00 0.00 C ATOM 506 C CYS A 38 -2.912 4.838 2.934 1.00 0.00 C ATOM 507 O CYS A 38 -2.505 3.799 3.451 1.00 0.00 O ATOM 508 CB CYS A 38 -3.879 6.929 3.910 1.00 0.00 C ATOM 509 SG CYS A 38 -2.472 7.032 5.060 1.00 0.00 S ATOM 0 H CYS A 38 -4.511 5.010 5.438 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.895 5.561 2.600 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.674 7.559 3.044 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.764 7.337 4.398 1.00 0.00 H new ATOM 0 HG CYS A 38 -2.703 7.954 5.947 1.00 0.00 H new ATOM 513 N GLU A 39 -2.284 5.441 1.928 1.00 0.00 N ATOM 514 CA GLU A 39 -1.052 4.900 1.364 1.00 0.00 C ATOM 515 C GLU A 39 0.018 4.748 2.440 1.00 0.00 C ATOM 516 O GLU A 39 0.476 3.642 2.724 1.00 0.00 O ATOM 517 CB GLU A 39 -0.539 5.806 0.242 1.00 0.00 C ATOM 518 CG GLU A 39 -1.111 5.465 -1.124 1.00 0.00 C ATOM 519 CD GLU A 39 -0.459 6.254 -2.243 1.00 0.00 C ATOM 520 OE1 GLU A 39 0.704 6.675 -2.073 1.00 0.00 O ATOM 521 OE2 GLU A 39 -1.112 6.452 -3.288 1.00 0.00 O ATOM 0 H GLU A 39 -2.607 6.302 1.488 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.272 3.914 0.954 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -0.784 6.841 0.481 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.548 5.737 0.199 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -0.981 4.399 -1.312 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.183 5.660 -1.124 1.00 0.00 H new ATOM 526 N SER A 40 0.414 5.869 3.036 1.00 0.00 N ATOM 527 CA SER A 40 1.434 5.863 4.077 1.00 0.00 C ATOM 528 C SER A 40 1.129 4.801 5.131 1.00 0.00 C ATOM 529 O SER A 40 1.693 3.708 5.109 1.00 0.00 O ATOM 530 CB SER A 40 1.529 7.240 4.737 1.00 0.00 C ATOM 531 OG SER A 40 2.630 7.973 4.229 1.00 0.00 O ATOM 0 H SER A 40 0.043 6.793 2.815 1.00 0.00 H new ATOM 0 HA SER A 40 2.390 5.625 3.612 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.607 7.795 4.563 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.632 7.124 5.816 1.00 0.00 H new ATOM 0 HG SER A 40 2.668 8.850 4.665 1.00 0.00 H new ATOM 536 N CYS A 41 0.231 5.134 6.053 1.00 0.00 N ATOM 537 CA CYS A 41 -0.151 4.213 7.115 1.00 0.00 C ATOM 538 C CYS A 41 -0.123 2.769 6.621 1.00 0.00 C ATOM 539 O CYS A 41 0.457 1.894 7.263 1.00 0.00 O ATOM 540 CB CYS A 41 -1.548 4.555 7.638 1.00 0.00 C ATOM 541 SG CYS A 41 -1.665 6.196 8.422 1.00 0.00 S ATOM 0 H CYS A 41 -0.245 6.035 6.085 1.00 0.00 H new ATOM 0 HA CYS A 41 0.570 4.316 7.926 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.256 4.508 6.811 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.850 3.796 8.360 1.00 0.00 H new ATOM 0 HG CYS A 41 -1.988 7.082 7.527 1.00 0.00 H new ATOM 545 N MET A 42 -0.751 2.529 5.474 1.00 0.00 N ATOM 546 CA MET A 42 -0.797 1.194 4.892 1.00 0.00 C ATOM 547 C MET A 42 0.606 0.608 4.764 1.00 0.00 C ATOM 548 O MET A 42 0.901 -0.450 5.319 1.00 0.00 O ATOM 549 CB MET A 42 -1.472 1.233 3.521 1.00 0.00 C ATOM 550 CG MET A 42 -1.355 -0.070 2.747 1.00 0.00 C ATOM 551 SD MET A 42 -2.772 -1.157 3.000 1.00 0.00 S ATOM 552 CE MET A 42 -3.070 -0.922 4.750 1.00 0.00 C ATOM 0 H MET A 42 -1.235 3.243 4.930 1.00 0.00 H new ATOM 0 HA MET A 42 -1.380 0.556 5.557 1.00 0.00 H new ATOM 0 HB2 MET A 42 -2.527 1.475 3.652 1.00 0.00 H new ATOM 0 HB3 MET A 42 -1.031 2.037 2.931 1.00 0.00 H new ATOM 0 HG2 MET A 42 -1.256 0.151 1.684 1.00 0.00 H new ATOM 0 HG3 MET A 42 -0.445 -0.588 3.051 1.00 0.00 H new ATOM 0 HE1 MET A 42 -3.991 -1.431 5.034 1.00 0.00 H new ATOM 0 HE2 MET A 42 -2.237 -1.335 5.320 1.00 0.00 H new ATOM 0 HE3 MET A 42 -3.163 0.143 4.963 1.00 0.00 H new ATOM 560 N ALA A 43 1.469 1.305 4.030 1.00 0.00 N ATOM 561 CA ALA A 43 2.840 0.855 3.831 1.00 0.00 C ATOM 562 C ALA A 43 3.574 0.724 5.162 1.00 0.00 C ATOM 563 O ALA A 43 4.596 0.045 5.254 1.00 0.00 O ATOM 564 CB ALA A 43 3.581 1.814 2.911 1.00 0.00 C ATOM 0 H ALA A 43 1.242 2.183 3.564 1.00 0.00 H new ATOM 0 HA ALA A 43 2.809 -0.130 3.364 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.604 1.466 2.771 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.076 1.855 1.946 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.594 2.809 3.357 1.00 0.00 H new ATOM 570 N ALA A 44 3.045 1.379 6.191 1.00 0.00 N ATOM 571 CA ALA A 44 3.649 1.334 7.516 1.00 0.00 C ATOM 572 C ALA A 44 3.268 0.052 8.250 1.00 0.00 C ATOM 573 O ALA A 44 4.135 -0.722 8.660 1.00 0.00 O ATOM 574 CB ALA A 44 3.232 2.551 8.328 1.00 0.00 C ATOM 0 H ALA A 44 2.200 1.947 6.132 1.00 0.00 H new ATOM 0 HA ALA A 44 4.732 1.345 7.394 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.691 2.504 9.316 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.559 3.458 7.819 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.147 2.565 8.432 1.00 0.00 H new ATOM 580 N LEU A 45 1.968 -0.167 8.413 1.00 0.00 N ATOM 581 CA LEU A 45 1.472 -1.355 9.098 1.00 0.00 C ATOM 582 C LEU A 45 2.088 -2.620 8.509 1.00 0.00 C ATOM 583 O LEU A 45 2.688 -3.423 9.225 1.00 0.00 O ATOM 584 CB LEU A 45 -0.053 -1.424 9.002 1.00 0.00 C ATOM 585 CG LEU A 45 -0.822 -0.327 9.736 1.00 0.00 C ATOM 586 CD1 LEU A 45 -2.314 -0.451 9.469 1.00 0.00 C ATOM 587 CD2 LEU A 45 -0.539 -0.385 11.230 1.00 0.00 C ATOM 0 H LEU A 45 1.238 0.463 8.080 1.00 0.00 H new ATOM 0 HA LEU A 45 1.761 -1.287 10.147 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.332 -1.393 7.949 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.378 -2.389 9.390 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.486 0.639 9.360 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.846 0.339 10.000 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.501 -0.358 8.399 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.666 -1.422 9.816 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.095 0.404 11.737 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.847 -1.355 11.621 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.528 -0.246 11.404 1.00 0.00 H new ATOM 598 N LEU A 46 1.938 -2.790 7.200 1.00 0.00 N ATOM 599 CA LEU A 46 2.482 -3.957 6.513 1.00 0.00 C ATOM 600 C LEU A 46 3.949 -4.168 6.874 1.00 0.00 C ATOM 601 O LEU A 46 4.412 -5.301 6.995 1.00 0.00 O ATOM 602 CB LEU A 46 2.336 -3.795 4.998 1.00 0.00 C ATOM 603 CG LEU A 46 0.928 -3.486 4.489 1.00 0.00 C ATOM 604 CD1 LEU A 46 0.956 -3.166 3.002 1.00 0.00 C ATOM 605 CD2 LEU A 46 -0.008 -4.654 4.767 1.00 0.00 C ATOM 0 H LEU A 46 1.445 -2.135 6.593 1.00 0.00 H new ATOM 0 HA LEU A 46 1.919 -4.833 6.835 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.002 -2.996 4.672 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.681 -4.712 4.520 1.00 0.00 H new ATOM 0 HG LEU A 46 0.554 -2.611 5.021 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.055 -2.949 2.657 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.593 -2.299 2.828 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.350 -4.021 2.453 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.006 -4.416 4.398 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.363 -5.546 4.262 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.052 -4.837 5.841 1.00 0.00 H new ATOM 616 N SER A 47 4.674 -3.068 7.047 1.00 0.00 N ATOM 617 CA SER A 47 6.089 -3.131 7.393 1.00 0.00 C ATOM 618 C SER A 47 6.273 -3.280 8.901 1.00 0.00 C ATOM 619 O SER A 47 7.268 -2.824 9.464 1.00 0.00 O ATOM 620 CB SER A 47 6.813 -1.877 6.901 1.00 0.00 C ATOM 621 OG SER A 47 7.996 -2.213 6.196 1.00 0.00 O ATOM 0 H SER A 47 4.305 -2.122 6.953 1.00 0.00 H new ATOM 0 HA SER A 47 6.519 -4.005 6.903 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.151 -1.302 6.253 1.00 0.00 H new ATOM 0 HB3 SER A 47 7.061 -1.240 7.750 1.00 0.00 H new ATOM 0 HG SER A 47 8.439 -1.394 5.891 1.00 0.00 H new ATOM 626 N SER A 48 5.306 -3.922 9.548 1.00 0.00 N ATOM 627 CA SER A 48 5.358 -4.129 10.991 1.00 0.00 C ATOM 628 C SER A 48 5.524 -5.609 11.321 1.00 0.00 C ATOM 629 O SER A 48 5.420 -6.012 12.480 1.00 0.00 O ATOM 630 CB SER A 48 4.089 -3.586 11.651 1.00 0.00 C ATOM 631 OG SER A 48 4.162 -3.693 13.062 1.00 0.00 O ATOM 0 H SER A 48 4.477 -4.308 9.096 1.00 0.00 H new ATOM 0 HA SER A 48 6.221 -3.589 11.381 1.00 0.00 H new ATOM 0 HB2 SER A 48 3.947 -2.543 11.369 1.00 0.00 H new ATOM 0 HB3 SER A 48 3.222 -4.136 11.286 1.00 0.00 H new ATOM 0 HG SER A 48 4.686 -4.485 13.303 1.00 0.00 H new ATOM 636 N SER A 49 5.785 -6.412 10.295 1.00 0.00 N ATOM 637 CA SER A 49 5.963 -7.849 10.476 1.00 0.00 C ATOM 638 C SER A 49 4.619 -8.538 10.698 1.00 0.00 C ATOM 639 O SER A 49 4.250 -9.454 9.963 1.00 0.00 O ATOM 640 CB SER A 49 6.893 -8.124 11.658 1.00 0.00 C ATOM 641 OG SER A 49 7.937 -7.168 11.720 1.00 0.00 O ATOM 0 H SER A 49 5.878 -6.093 9.331 1.00 0.00 H new ATOM 0 HA SER A 49 6.413 -8.253 9.569 1.00 0.00 H new ATOM 0 HB2 SER A 49 6.322 -8.104 12.586 1.00 0.00 H new ATOM 0 HB3 SER A 49 7.317 -9.124 11.566 1.00 0.00 H new ATOM 0 HG SER A 49 8.516 -7.365 12.485 1.00 0.00 H new ATOM 646 N SER A 50 3.894 -8.091 11.718 1.00 0.00 N ATOM 647 CA SER A 50 2.594 -8.667 12.041 1.00 0.00 C ATOM 648 C SER A 50 1.494 -7.616 11.936 1.00 0.00 C ATOM 649 O SER A 50 0.878 -7.223 12.929 1.00 0.00 O ATOM 650 CB SER A 50 2.613 -9.264 13.451 1.00 0.00 C ATOM 651 OG SER A 50 3.743 -8.816 14.179 1.00 0.00 O ATOM 0 H SER A 50 4.184 -7.332 12.335 1.00 0.00 H new ATOM 0 HA SER A 50 2.386 -9.459 11.322 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.702 -8.985 13.980 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.625 -10.352 13.389 1.00 0.00 H new ATOM 0 HG SER A 50 3.731 -9.210 15.076 1.00 0.00 H new ATOM 656 N PRO A 51 1.239 -7.149 10.706 1.00 0.00 N ATOM 657 CA PRO A 51 0.211 -6.137 10.440 1.00 0.00 C ATOM 658 C PRO A 51 -1.201 -6.680 10.633 1.00 0.00 C ATOM 659 O PRO A 51 -1.593 -7.660 9.998 1.00 0.00 O ATOM 660 CB PRO A 51 0.446 -5.768 8.973 1.00 0.00 C ATOM 661 CG PRO A 51 1.098 -6.969 8.381 1.00 0.00 C ATOM 662 CD PRO A 51 1.933 -7.571 9.478 1.00 0.00 C ATOM 0 HA PRO A 51 0.286 -5.291 11.123 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -0.492 -5.537 8.468 1.00 0.00 H new ATOM 0 HB3 PRO A 51 1.082 -4.887 8.883 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.354 -7.680 8.022 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.716 -6.696 7.526 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.981 -8.657 9.397 1.00 0.00 H new ATOM 0 HD3 PRO A 51 2.959 -7.204 9.450 1.00 0.00 H new ATOM 667 N LYS A 52 -1.962 -6.039 11.512 1.00 0.00 N ATOM 668 CA LYS A 52 -3.332 -6.455 11.788 1.00 0.00 C ATOM 669 C LYS A 52 -4.327 -5.401 11.315 1.00 0.00 C ATOM 670 O LYS A 52 -5.046 -5.607 10.336 1.00 0.00 O ATOM 671 CB LYS A 52 -3.518 -6.711 13.286 1.00 0.00 C ATOM 672 CG LYS A 52 -2.292 -7.306 13.957 1.00 0.00 C ATOM 673 CD LYS A 52 -2.300 -7.054 15.456 1.00 0.00 C ATOM 674 CE LYS A 52 -0.938 -7.326 16.074 1.00 0.00 C ATOM 675 NZ LYS A 52 -0.753 -6.589 17.355 1.00 0.00 N ATOM 0 H LYS A 52 -1.653 -5.227 12.047 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.521 -7.379 11.241 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.772 -5.772 13.778 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -4.363 -7.384 13.429 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.257 -8.379 13.768 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.391 -6.875 13.519 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.589 -6.021 15.651 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.049 -7.690 15.929 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.827 -8.396 16.251 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.156 -7.036 15.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.188 -6.801 17.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.834 -5.567 17.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.483 -6.884 18.034 1.00 0.00 H new ATOM 685 N CYS A 53 -4.364 -4.272 12.015 1.00 0.00 N ATOM 686 CA CYS A 53 -5.270 -3.185 11.665 1.00 0.00 C ATOM 687 C CYS A 53 -5.503 -2.266 12.861 1.00 0.00 C ATOM 688 O CYS A 53 -6.312 -2.564 13.740 1.00 0.00 O ATOM 689 CB CYS A 53 -6.605 -3.745 11.170 1.00 0.00 C ATOM 690 SG CYS A 53 -8.001 -2.584 11.323 1.00 0.00 S ATOM 0 H CYS A 53 -3.777 -4.086 12.828 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.809 -2.604 10.866 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -6.500 -4.035 10.124 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -6.837 -4.651 11.730 1.00 0.00 H new ATOM 0 HG CYS A 53 -9.027 -3.052 10.676 1.00 0.00 H new ATOM 694 N THR A 54 -4.788 -1.145 12.887 1.00 0.00 N ATOM 695 CA THR A 54 -4.916 -0.183 13.975 1.00 0.00 C ATOM 696 C THR A 54 -6.343 -0.144 14.511 1.00 0.00 C ATOM 697 O THR A 54 -6.562 -0.144 15.722 1.00 0.00 O ATOM 698 CB THR A 54 -4.512 1.232 13.523 1.00 0.00 C ATOM 699 OG1 THR A 54 -3.439 1.720 14.337 1.00 0.00 O ATOM 700 CG2 THR A 54 -5.693 2.186 13.608 1.00 0.00 C ATOM 0 H THR A 54 -4.115 -0.881 12.167 1.00 0.00 H new ATOM 0 HA THR A 54 -4.242 -0.511 14.767 1.00 0.00 H new ATOM 0 HB THR A 54 -4.184 1.177 12.485 1.00 0.00 H new ATOM 0 HG1 THR A 54 -3.721 2.541 14.792 1.00 0.00 H new ATOM 0 HG21 THR A 54 -5.383 3.179 13.284 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.497 1.829 12.964 1.00 0.00 H new ATOM 0 HG23 THR A 54 -6.048 2.235 14.637 1.00 0.00 H new ATOM 708 N ALA A 55 -7.311 -0.113 13.600 1.00 0.00 N ATOM 709 CA ALA A 55 -8.717 -0.077 13.982 1.00 0.00 C ATOM 710 C ALA A 55 -9.041 -1.175 14.989 1.00 0.00 C ATOM 711 O ALA A 55 -9.120 -0.924 16.193 1.00 0.00 O ATOM 712 CB ALA A 55 -9.602 -0.211 12.751 1.00 0.00 C ATOM 0 H ALA A 55 -7.147 -0.112 12.593 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.914 0.885 14.456 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -10.649 -0.183 13.051 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -9.399 0.612 12.065 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -9.393 -1.158 12.254 1.00 0.00 H new ATOM 718 N CYS A 56 -9.228 -2.392 14.491 1.00 0.00 N ATOM 719 CA CYS A 56 -9.545 -3.529 15.347 1.00 0.00 C ATOM 720 C CYS A 56 -8.350 -4.473 15.462 1.00 0.00 C ATOM 721 O CYS A 56 -8.150 -5.112 16.495 1.00 0.00 O ATOM 722 CB CYS A 56 -10.755 -4.287 14.798 1.00 0.00 C ATOM 723 SG CYS A 56 -10.472 -5.065 13.175 1.00 0.00 S ATOM 0 H CYS A 56 -9.165 -2.617 13.498 1.00 0.00 H new ATOM 0 HA CYS A 56 -9.783 -3.148 16.340 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -11.042 -5.058 15.513 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -11.596 -3.598 14.717 1.00 0.00 H new ATOM 0 HG CYS A 56 -9.665 -4.325 12.474 1.00 0.00 H new ATOM 727 N GLN A 57 -7.560 -4.552 14.396 1.00 0.00 N ATOM 728 CA GLN A 57 -6.387 -5.416 14.378 1.00 0.00 C ATOM 729 C GLN A 57 -6.767 -6.843 13.994 1.00 0.00 C ATOM 730 O GLN A 57 -7.173 -7.637 14.842 1.00 0.00 O ATOM 731 CB GLN A 57 -5.701 -5.410 15.745 1.00 0.00 C ATOM 732 CG GLN A 57 -5.724 -4.053 16.431 1.00 0.00 C ATOM 733 CD GLN A 57 -4.334 -3.496 16.668 1.00 0.00 C ATOM 734 OE1 GLN A 57 -3.857 -2.680 15.736 1.00 0.00 O flip ATOM 735 NE2 GLN A 57 -3.697 -3.794 17.677 1.00 0.00 N flip ATOM 0 H GLN A 57 -7.711 -4.028 13.534 1.00 0.00 H new ATOM 0 HA GLN A 57 -5.695 -5.029 13.630 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -6.187 -6.142 16.390 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -4.666 -5.729 15.624 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -6.293 -3.351 15.821 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -6.244 -4.141 17.385 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -4.102 -4.425 18.368 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.763 -3.410 17.823 1.00 0.00 H new ATOM 742 N GLU A 58 -6.633 -7.160 12.710 1.00 0.00 N ATOM 743 CA GLU A 58 -6.964 -8.491 12.214 1.00 0.00 C ATOM 744 C GLU A 58 -5.858 -9.026 11.310 1.00 0.00 C ATOM 745 O GLU A 58 -5.236 -10.046 11.607 1.00 0.00 O ATOM 746 CB GLU A 58 -8.291 -8.460 11.453 1.00 0.00 C ATOM 747 CG GLU A 58 -8.381 -9.496 10.344 1.00 0.00 C ATOM 748 CD GLU A 58 -8.349 -10.918 10.871 1.00 0.00 C ATOM 749 OE1 GLU A 58 -9.218 -11.261 11.700 1.00 0.00 O ATOM 750 OE2 GLU A 58 -7.457 -11.685 10.455 1.00 0.00 O ATOM 0 H GLU A 58 -6.298 -6.514 11.995 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.061 -9.157 13.072 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -9.108 -8.621 12.157 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -8.431 -7.468 11.024 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -9.302 -9.342 9.781 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -7.554 -9.351 9.649 1.00 0.00 H new ATOM 755 N SER A 59 -5.618 -8.329 10.204 1.00 0.00 N ATOM 756 CA SER A 59 -4.590 -8.735 9.252 1.00 0.00 C ATOM 757 C SER A 59 -4.558 -7.793 8.052 1.00 0.00 C ATOM 758 O SER A 59 -5.588 -7.517 7.438 1.00 0.00 O ATOM 759 CB SER A 59 -4.838 -10.170 8.782 1.00 0.00 C ATOM 760 OG SER A 59 -3.730 -11.002 9.078 1.00 0.00 O ATOM 0 H SER A 59 -6.121 -7.480 9.945 1.00 0.00 H new ATOM 0 HA SER A 59 -3.624 -8.687 9.755 1.00 0.00 H new ATOM 0 HB2 SER A 59 -5.732 -10.565 9.264 1.00 0.00 H new ATOM 0 HB3 SER A 59 -5.026 -10.177 7.708 1.00 0.00 H new ATOM 0 HG SER A 59 -3.914 -11.914 8.769 1.00 0.00 H new ATOM 765 N ILE A 60 -3.366 -7.304 7.725 1.00 0.00 N ATOM 766 CA ILE A 60 -3.199 -6.394 6.598 1.00 0.00 C ATOM 767 C ILE A 60 -2.137 -6.906 5.631 1.00 0.00 C ATOM 768 O ILE A 60 -0.943 -6.869 5.927 1.00 0.00 O ATOM 769 CB ILE A 60 -2.808 -4.980 7.069 1.00 0.00 C ATOM 770 CG1 ILE A 60 -3.317 -4.735 8.491 1.00 0.00 C ATOM 771 CG2 ILE A 60 -3.361 -3.933 6.115 1.00 0.00 C ATOM 772 CD1 ILE A 60 -2.762 -3.478 9.123 1.00 0.00 C ATOM 0 H ILE A 60 -2.503 -7.522 8.223 1.00 0.00 H new ATOM 0 HA ILE A 60 -4.160 -6.345 6.087 1.00 0.00 H new ATOM 0 HB ILE A 60 -1.721 -4.901 7.073 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -4.405 -4.673 8.473 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -3.057 -5.591 9.114 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -3.077 -2.939 6.461 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -2.956 -4.100 5.117 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -4.448 -4.008 6.082 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.166 -3.368 10.130 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -1.675 -3.545 9.173 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -3.045 -2.613 8.522 1.00 0.00 H new ATOM 783 N VAL A 61 -2.580 -7.383 4.473 1.00 0.00 N ATOM 784 CA VAL A 61 -1.669 -7.901 3.460 1.00 0.00 C ATOM 785 C VAL A 61 -1.960 -7.290 2.094 1.00 0.00 C ATOM 786 O VAL A 61 -3.100 -7.300 1.627 1.00 0.00 O ATOM 787 CB VAL A 61 -1.760 -9.435 3.353 1.00 0.00 C ATOM 788 CG1 VAL A 61 -1.130 -9.918 2.055 1.00 0.00 C ATOM 789 CG2 VAL A 61 -1.097 -10.092 4.555 1.00 0.00 C ATOM 0 H VAL A 61 -3.565 -7.422 4.213 1.00 0.00 H new ATOM 0 HA VAL A 61 -0.662 -7.625 3.771 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.812 -9.721 3.346 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.204 -11.004 1.997 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -1.654 -9.473 1.209 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.081 -9.624 2.028 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -1.170 -11.176 4.464 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.047 -9.801 4.596 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -1.598 -9.770 5.468 1.00 0.00 H new ATOM 799 N LYS A 62 -0.923 -6.757 1.457 1.00 0.00 N ATOM 800 CA LYS A 62 -1.066 -6.142 0.142 1.00 0.00 C ATOM 801 C LYS A 62 -1.945 -6.995 -0.766 1.00 0.00 C ATOM 802 O LYS A 62 -2.819 -6.480 -1.463 1.00 0.00 O ATOM 803 CB LYS A 62 0.309 -5.942 -0.502 1.00 0.00 C ATOM 804 CG LYS A 62 1.230 -7.140 -0.353 1.00 0.00 C ATOM 805 CD LYS A 62 2.594 -6.874 -0.967 1.00 0.00 C ATOM 806 CE LYS A 62 3.718 -7.295 -0.032 1.00 0.00 C ATOM 807 NZ LYS A 62 4.252 -8.641 -0.377 1.00 0.00 N ATOM 0 H LYS A 62 0.026 -6.738 1.830 1.00 0.00 H new ATOM 0 HA LYS A 62 -1.545 -5.171 0.273 1.00 0.00 H new ATOM 0 HB2 LYS A 62 0.176 -5.726 -1.562 1.00 0.00 H new ATOM 0 HB3 LYS A 62 0.786 -5.070 -0.056 1.00 0.00 H new ATOM 0 HG2 LYS A 62 1.346 -7.382 0.704 1.00 0.00 H new ATOM 0 HG3 LYS A 62 0.778 -8.009 -0.831 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.682 -7.415 -1.909 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.690 -5.813 -1.198 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.523 -6.562 -0.079 1.00 0.00 H new ATOM 0 HE3 LYS A 62 3.353 -7.302 0.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.016 -8.891 0.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 3.490 -9.345 -0.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.624 -8.628 -1.348 1.00 0.00 H new ATOM 817 N ASP A 63 -1.709 -8.303 -0.751 1.00 0.00 N ATOM 818 CA ASP A 63 -2.482 -9.228 -1.572 1.00 0.00 C ATOM 819 C ASP A 63 -3.973 -9.100 -1.278 1.00 0.00 C ATOM 820 O ASP A 63 -4.783 -8.915 -2.187 1.00 0.00 O ATOM 821 CB ASP A 63 -2.023 -10.666 -1.326 1.00 0.00 C ATOM 822 CG ASP A 63 -1.411 -11.297 -2.561 1.00 0.00 C ATOM 823 OD1 ASP A 63 -0.423 -10.740 -3.084 1.00 0.00 O ATOM 824 OD2 ASP A 63 -1.918 -12.350 -3.002 1.00 0.00 O ATOM 0 H ASP A 63 -0.989 -8.746 -0.180 1.00 0.00 H new ATOM 0 HA ASP A 63 -2.314 -8.974 -2.619 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.294 -10.678 -0.516 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -2.873 -11.265 -0.999 1.00 0.00 H new ATOM 828 N LYS A 64 -4.330 -9.198 -0.002 1.00 0.00 N ATOM 829 CA LYS A 64 -5.724 -9.093 0.413 1.00 0.00 C ATOM 830 C LYS A 64 -6.218 -7.654 0.303 1.00 0.00 C ATOM 831 O LYS A 64 -7.373 -7.359 0.608 1.00 0.00 O ATOM 832 CB LYS A 64 -5.887 -9.590 1.851 1.00 0.00 C ATOM 833 CG LYS A 64 -5.089 -10.847 2.155 1.00 0.00 C ATOM 834 CD LYS A 64 -5.440 -11.974 1.199 1.00 0.00 C ATOM 835 CE LYS A 64 -4.882 -13.305 1.679 1.00 0.00 C ATOM 836 NZ LYS A 64 -5.319 -13.622 3.067 1.00 0.00 N ATOM 0 H LYS A 64 -3.673 -9.350 0.763 1.00 0.00 H new ATOM 0 HA LYS A 64 -6.323 -9.716 -0.251 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -5.580 -8.800 2.536 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -6.942 -9.785 2.042 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -4.023 -10.628 2.086 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -5.283 -11.164 3.180 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -6.523 -12.046 1.102 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -5.045 -11.749 0.208 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -5.207 -14.099 1.006 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -3.793 -13.278 1.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -5.267 -14.649 3.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -4.697 -13.138 3.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -6.299 -13.301 3.204 1.00 0.00 H new ATOM 846 N VAL A 65 -5.335 -6.763 -0.137 1.00 0.00 N ATOM 847 CA VAL A 65 -5.682 -5.355 -0.291 1.00 0.00 C ATOM 848 C VAL A 65 -5.746 -4.963 -1.762 1.00 0.00 C ATOM 849 O VAL A 65 -5.131 -5.604 -2.613 1.00 0.00 O ATOM 850 CB VAL A 65 -4.669 -4.445 0.429 1.00 0.00 C ATOM 851 CG1 VAL A 65 -5.176 -3.012 0.475 1.00 0.00 C ATOM 852 CG2 VAL A 65 -4.387 -4.965 1.831 1.00 0.00 C ATOM 0 H VAL A 65 -4.374 -6.991 -0.393 1.00 0.00 H new ATOM 0 HA VAL A 65 -6.665 -5.220 0.161 1.00 0.00 H new ATOM 0 HB VAL A 65 -3.735 -4.456 -0.132 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -4.447 -2.384 0.987 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -5.321 -2.645 -0.541 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -6.124 -2.979 1.012 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -3.669 -4.310 2.325 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -5.314 -4.986 2.405 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -3.976 -5.973 1.769 1.00 0.00 H new ATOM 862 N PHE A 66 -6.494 -3.903 -2.054 1.00 0.00 N ATOM 863 CA PHE A 66 -6.639 -3.425 -3.423 1.00 0.00 C ATOM 864 C PHE A 66 -7.424 -4.422 -4.269 1.00 0.00 C ATOM 865 O PHE A 66 -7.151 -5.620 -4.196 1.00 0.00 O ATOM 866 CB PHE A 66 -5.264 -3.179 -4.049 1.00 0.00 C ATOM 867 CG PHE A 66 -4.362 -2.329 -3.199 1.00 0.00 C ATOM 868 CD1 PHE A 66 -3.525 -2.909 -2.261 1.00 0.00 C ATOM 869 CD2 PHE A 66 -4.351 -0.952 -3.341 1.00 0.00 C ATOM 870 CE1 PHE A 66 -2.694 -2.130 -1.478 1.00 0.00 C ATOM 871 CE2 PHE A 66 -3.523 -0.167 -2.561 1.00 0.00 C ATOM 872 CZ PHE A 66 -2.693 -0.757 -1.629 1.00 0.00 C ATOM 0 H PHE A 66 -7.008 -3.360 -1.361 1.00 0.00 H new ATOM 0 HA PHE A 66 -7.192 -2.486 -3.395 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -4.780 -4.138 -4.232 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -5.396 -2.698 -5.018 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -3.521 -3.982 -2.140 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -4.997 -0.486 -4.070 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -2.046 -2.594 -0.749 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -3.525 0.906 -2.680 1.00 0.00 H new ATOM 0 HZ PHE A 66 -2.044 -0.146 -1.019 1.00 0.00 H new