USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 468 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 19 TYR OH : rot 36:sc= 1.22 USER MOD Set 1.2: A 23 GLN :FLIP amide:sc= 0.622 F(o=-2.9,f=1.8) USER MOD Single : A 16 ASN : amide:sc= -1.1 X(o=-1.1,f=-1.3) USER MOD Single : A 18 TYR OH : rot -113:sc= 1.08 USER MOD Single : A 25 LYS NZ :NH3+ -151:sc= 0.905 (180deg=0.202) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 CYS SG : rot 170:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot 18:sc= 0.00233 USER MOD Single : A 64 MET CE :methyl -172:sc= 0 (180deg=-0.111) USER MOD Single : A 72 GLN : amide:sc= -0.853 K(o=-0.85,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 202 N ASN A 16 -1.797 1.280 -6.422 1.00 0.00 N ATOM 203 CA ASN A 16 -0.722 2.060 -5.821 1.00 0.00 C ATOM 204 C ASN A 16 -0.500 1.652 -4.368 1.00 0.00 C ATOM 205 O ASN A 16 -1.193 0.779 -3.845 1.00 0.00 O ATOM 206 CB ASN A 16 -1.042 3.555 -5.899 1.00 0.00 C ATOM 207 CG ASN A 16 0.204 4.417 -5.844 1.00 0.00 C ATOM 208 OD1 ASN A 16 0.438 5.126 -4.866 1.00 0.00 O ATOM 209 ND2 ASN A 16 1.010 4.358 -6.898 1.00 0.00 N ATOM 0 HA ASN A 16 0.193 1.861 -6.380 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.582 3.760 -6.823 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.704 3.825 -5.076 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.864 4.915 -6.919 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.775 3.755 -7.687 1.00 0.00 H new ATOM 216 N ALA A 17 0.470 2.290 -3.720 1.00 0.00 N ATOM 217 CA ALA A 17 0.781 1.997 -2.328 1.00 0.00 C ATOM 218 C ALA A 17 -0.491 1.779 -1.515 1.00 0.00 C ATOM 219 O ALA A 17 -0.596 0.817 -0.754 1.00 0.00 O ATOM 220 CB ALA A 17 1.610 3.120 -1.724 1.00 0.00 C ATOM 0 H ALA A 17 1.054 3.014 -4.139 1.00 0.00 H new ATOM 0 HA ALA A 17 1.362 1.075 -2.298 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.835 2.887 -0.683 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.541 3.226 -2.281 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.049 4.053 -1.774 1.00 0.00 H new ATOM 226 N TYR A 18 -1.454 2.677 -1.681 1.00 0.00 N ATOM 227 CA TYR A 18 -2.719 2.585 -0.961 1.00 0.00 C ATOM 228 C TYR A 18 -3.395 1.242 -1.216 1.00 0.00 C ATOM 229 O TYR A 18 -3.750 0.525 -0.281 1.00 0.00 O ATOM 230 CB TYR A 18 -3.651 3.726 -1.374 1.00 0.00 C ATOM 231 CG TYR A 18 -4.869 3.863 -0.490 1.00 0.00 C ATOM 232 CD1 TYR A 18 -4.740 4.041 0.881 1.00 0.00 C ATOM 233 CD2 TYR A 18 -6.150 3.816 -1.027 1.00 0.00 C ATOM 234 CE1 TYR A 18 -5.850 4.167 1.693 1.00 0.00 C ATOM 235 CE2 TYR A 18 -7.266 3.942 -0.224 1.00 0.00 C ATOM 236 CZ TYR A 18 -7.112 4.117 1.136 1.00 0.00 C ATOM 237 OH TYR A 18 -8.221 4.242 1.941 1.00 0.00 O ATOM 0 H TYR A 18 -1.384 3.478 -2.308 1.00 0.00 H new ATOM 0 HA TYR A 18 -2.507 2.667 0.105 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -3.094 4.663 -1.358 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.975 3.565 -2.402 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.754 4.082 1.320 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.275 3.679 -2.091 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.731 4.304 2.758 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -8.254 3.904 -0.658 1.00 0.00 H new ATOM 0 HH TYR A 18 -8.710 3.393 1.959 1.00 0.00 H new ATOM 247 N TYR A 19 -3.569 0.908 -2.490 1.00 0.00 N ATOM 248 CA TYR A 19 -4.204 -0.347 -2.871 1.00 0.00 C ATOM 249 C TYR A 19 -3.514 -1.532 -2.202 1.00 0.00 C ATOM 250 O TYR A 19 -4.168 -2.399 -1.621 1.00 0.00 O ATOM 251 CB TYR A 19 -4.174 -0.518 -4.391 1.00 0.00 C ATOM 252 CG TYR A 19 -4.801 -1.807 -4.869 1.00 0.00 C ATOM 253 CD1 TYR A 19 -4.043 -2.964 -5.000 1.00 0.00 C ATOM 254 CD2 TYR A 19 -6.151 -1.870 -5.189 1.00 0.00 C ATOM 255 CE1 TYR A 19 -4.612 -4.146 -5.437 1.00 0.00 C ATOM 256 CE2 TYR A 19 -6.729 -3.047 -5.625 1.00 0.00 C ATOM 257 CZ TYR A 19 -5.955 -4.181 -5.747 1.00 0.00 C ATOM 258 OH TYR A 19 -6.527 -5.356 -6.182 1.00 0.00 O ATOM 0 H TYR A 19 -3.279 1.489 -3.276 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.241 -0.316 -2.536 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.694 0.322 -4.853 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.139 -0.479 -4.732 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.991 -2.940 -4.756 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.760 -0.983 -5.095 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.008 -5.036 -5.535 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.781 -3.078 -5.869 1.00 0.00 H new ATOM 0 HH TYR A 19 -6.111 -6.113 -5.719 1.00 0.00 H new ATOM 268 N PHE A 20 -2.189 -1.561 -2.287 1.00 0.00 N ATOM 269 CA PHE A 20 -1.408 -2.639 -1.689 1.00 0.00 C ATOM 270 C PHE A 20 -1.693 -2.752 -0.194 1.00 0.00 C ATOM 271 O PHE A 20 -1.790 -3.853 0.349 1.00 0.00 O ATOM 272 CB PHE A 20 0.086 -2.403 -1.919 1.00 0.00 C ATOM 273 CG PHE A 20 0.592 -2.973 -3.213 1.00 0.00 C ATOM 274 CD1 PHE A 20 0.125 -2.493 -4.426 1.00 0.00 C ATOM 275 CD2 PHE A 20 1.532 -3.991 -3.217 1.00 0.00 C ATOM 276 CE1 PHE A 20 0.588 -3.017 -5.618 1.00 0.00 C ATOM 277 CE2 PHE A 20 1.998 -4.518 -4.406 1.00 0.00 C ATOM 278 CZ PHE A 20 1.526 -4.030 -5.609 1.00 0.00 C ATOM 0 H PHE A 20 -1.633 -0.851 -2.764 1.00 0.00 H new ATOM 0 HA PHE A 20 -1.699 -3.574 -2.168 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.283 -1.331 -1.902 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.646 -2.843 -1.094 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.609 -1.701 -4.440 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.905 -4.377 -2.280 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.216 -2.634 -6.557 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.731 -5.311 -4.395 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.890 -4.440 -6.540 1.00 0.00 H new ATOM 288 N PHE A 21 -1.825 -1.607 0.465 1.00 0.00 N ATOM 289 CA PHE A 21 -2.096 -1.576 1.898 1.00 0.00 C ATOM 290 C PHE A 21 -3.509 -2.074 2.194 1.00 0.00 C ATOM 291 O PHE A 21 -3.700 -2.996 2.986 1.00 0.00 O ATOM 292 CB PHE A 21 -1.919 -0.158 2.443 1.00 0.00 C ATOM 293 CG PHE A 21 -2.368 -0.001 3.867 1.00 0.00 C ATOM 294 CD1 PHE A 21 -1.555 -0.408 4.912 1.00 0.00 C ATOM 295 CD2 PHE A 21 -3.604 0.552 4.160 1.00 0.00 C ATOM 296 CE1 PHE A 21 -1.967 -0.265 6.225 1.00 0.00 C ATOM 297 CE2 PHE A 21 -4.021 0.697 5.470 1.00 0.00 C ATOM 298 CZ PHE A 21 -3.201 0.287 6.504 1.00 0.00 C ATOM 0 H PHE A 21 -1.749 -0.687 0.030 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.384 -2.238 2.391 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.868 0.122 2.369 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.479 0.536 1.816 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.589 -0.842 4.700 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.249 0.873 3.356 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.324 -0.585 7.031 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.987 1.130 5.685 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.525 0.398 7.528 1.00 0.00 H new ATOM 308 N VAL A 22 -4.495 -1.455 1.552 1.00 0.00 N ATOM 309 CA VAL A 22 -5.889 -1.834 1.746 1.00 0.00 C ATOM 310 C VAL A 22 -6.107 -3.309 1.424 1.00 0.00 C ATOM 311 O VAL A 22 -6.890 -3.988 2.087 1.00 0.00 O ATOM 312 CB VAL A 22 -6.828 -0.984 0.870 1.00 0.00 C ATOM 313 CG1 VAL A 22 -8.241 -1.546 0.901 1.00 0.00 C ATOM 314 CG2 VAL A 22 -6.813 0.467 1.325 1.00 0.00 C ATOM 0 H VAL A 22 -4.354 -0.689 0.893 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.123 -1.656 2.796 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.470 -1.022 -0.159 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.890 -0.933 0.276 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -8.234 -2.568 0.523 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.612 -1.540 1.926 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.482 1.053 0.695 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.146 0.527 2.361 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.801 0.863 1.245 1.00 0.00 H new ATOM 324 N GLN A 23 -5.410 -3.796 0.403 1.00 0.00 N ATOM 325 CA GLN A 23 -5.528 -5.189 -0.006 1.00 0.00 C ATOM 326 C GLN A 23 -4.985 -6.121 1.072 1.00 0.00 C ATOM 327 O GLN A 23 -5.508 -7.216 1.281 1.00 0.00 O ATOM 328 CB GLN A 23 -4.782 -5.422 -1.321 1.00 0.00 C ATOM 329 CG GLN A 23 -5.236 -6.666 -2.066 1.00 0.00 C ATOM 330 CD GLN A 23 -4.656 -6.754 -3.465 1.00 0.00 C ATOM 331 OE1 GLN A 23 -5.509 -7.030 -4.444 1.00 0.00 O flip ATOM 332 NE2 GLN A 23 -3.453 -6.576 -3.662 1.00 0.00 N flip ATOM 0 H GLN A 23 -4.758 -3.246 -0.156 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.585 -5.410 -0.152 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -4.918 -4.553 -1.965 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.715 -5.502 -1.114 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.944 -7.551 -1.500 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -6.324 -6.671 -2.127 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -2.834 -6.366 -2.879 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -3.076 -6.639 -4.608 1.00 0.00 H new ATOM 341 N GLU A 24 -3.932 -5.680 1.754 1.00 0.00 N ATOM 342 CA GLU A 24 -3.318 -6.477 2.810 1.00 0.00 C ATOM 343 C GLU A 24 -4.078 -6.317 4.123 1.00 0.00 C ATOM 344 O GLU A 24 -3.643 -6.801 5.168 1.00 0.00 O ATOM 345 CB GLU A 24 -1.855 -6.069 3.001 1.00 0.00 C ATOM 346 CG GLU A 24 -0.986 -6.330 1.782 1.00 0.00 C ATOM 347 CD GLU A 24 0.223 -5.416 1.721 1.00 0.00 C ATOM 348 OE1 GLU A 24 0.890 -5.246 2.762 1.00 0.00 O ATOM 349 OE2 GLU A 24 0.501 -4.874 0.632 1.00 0.00 O ATOM 0 H GLU A 24 -3.487 -4.776 1.594 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.360 -7.525 2.512 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.812 -5.008 3.247 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.444 -6.611 3.853 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.652 -7.368 1.794 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.583 -6.197 0.880 1.00 0.00 H new ATOM 356 N LYS A 25 -5.216 -5.634 4.062 1.00 0.00 N ATOM 357 CA LYS A 25 -6.039 -5.409 5.245 1.00 0.00 C ATOM 358 C LYS A 25 -7.410 -6.056 5.085 1.00 0.00 C ATOM 359 O LYS A 25 -8.092 -6.340 6.070 1.00 0.00 O ATOM 360 CB LYS A 25 -6.198 -3.910 5.504 1.00 0.00 C ATOM 361 CG LYS A 25 -4.914 -3.230 5.947 1.00 0.00 C ATOM 362 CD LYS A 25 -4.658 -3.434 7.431 1.00 0.00 C ATOM 363 CE LYS A 25 -3.312 -2.860 7.849 1.00 0.00 C ATOM 364 NZ LYS A 25 -2.946 -3.258 9.237 1.00 0.00 N ATOM 0 H LYS A 25 -5.590 -5.226 3.205 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.538 -5.867 6.098 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.559 -3.429 4.595 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.961 -3.761 6.268 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.075 -3.626 5.374 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.973 -2.163 5.730 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.452 -2.959 8.007 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.689 -4.498 7.664 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.541 -3.202 7.158 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.343 -1.773 7.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.346 -2.523 9.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.810 -3.371 9.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.426 -4.159 9.214 1.00 0.00 H new ATOM 378 N ILE A 26 -7.808 -6.287 3.838 1.00 0.00 N ATOM 379 CA ILE A 26 -9.098 -6.903 3.550 1.00 0.00 C ATOM 380 C ILE A 26 -9.418 -8.004 4.555 1.00 0.00 C ATOM 381 O ILE A 26 -10.430 -7.963 5.255 1.00 0.00 O ATOM 382 CB ILE A 26 -9.133 -7.495 2.128 1.00 0.00 C ATOM 383 CG1 ILE A 26 -9.653 -6.457 1.132 1.00 0.00 C ATOM 384 CG2 ILE A 26 -9.999 -8.747 2.097 1.00 0.00 C ATOM 385 CD1 ILE A 26 -9.421 -6.837 -0.314 1.00 0.00 C ATOM 0 H ILE A 26 -7.256 -6.057 3.012 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.848 -6.116 3.626 1.00 0.00 H new ATOM 0 HB ILE A 26 -8.118 -7.770 1.840 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.721 -6.313 1.294 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -9.169 -5.501 1.330 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -10.014 -9.154 1.086 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.589 -9.490 2.781 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -11.015 -8.495 2.402 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.815 -6.055 -0.963 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -8.352 -6.953 -0.493 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.929 -7.777 -0.529 1.00 0.00 H new ATOM 397 N PRO A 27 -8.535 -9.011 4.632 1.00 0.00 N ATOM 398 CA PRO A 27 -8.701 -10.141 5.551 1.00 0.00 C ATOM 399 C PRO A 27 -8.513 -9.735 7.008 1.00 0.00 C ATOM 400 O PRO A 27 -9.006 -10.403 7.916 1.00 0.00 O ATOM 401 CB PRO A 27 -7.600 -11.113 5.120 1.00 0.00 C ATOM 402 CG PRO A 27 -6.563 -10.253 4.484 1.00 0.00 C ATOM 403 CD PRO A 27 -7.307 -9.124 3.827 1.00 0.00 C ATOM 0 HA PRO A 27 -9.705 -10.563 5.501 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.195 -11.656 5.974 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -7.981 -11.857 4.420 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.859 -9.877 5.226 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.984 -10.816 3.753 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -6.730 -8.199 3.842 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.530 -9.343 2.783 1.00 0.00 H new ATOM 411 N GLU A 28 -7.797 -8.635 7.225 1.00 0.00 N ATOM 412 CA GLU A 28 -7.545 -8.142 8.572 1.00 0.00 C ATOM 413 C GLU A 28 -8.812 -7.551 9.183 1.00 0.00 C ATOM 414 O GLU A 28 -9.001 -7.578 10.400 1.00 0.00 O ATOM 415 CB GLU A 28 -6.436 -7.088 8.554 1.00 0.00 C ATOM 416 CG GLU A 28 -5.954 -6.687 9.939 1.00 0.00 C ATOM 417 CD GLU A 28 -4.838 -5.661 9.894 1.00 0.00 C ATOM 418 OE1 GLU A 28 -3.779 -5.962 9.306 1.00 0.00 O ATOM 419 OE2 GLU A 28 -5.026 -4.557 10.447 1.00 0.00 O ATOM 0 H GLU A 28 -7.382 -8.070 6.484 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.226 -8.985 9.185 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.591 -7.471 7.982 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.798 -6.201 8.034 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -6.791 -6.283 10.508 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -5.606 -7.573 10.469 1.00 0.00 H new ATOM 426 N LEU A 29 -9.678 -7.017 8.328 1.00 0.00 N ATOM 427 CA LEU A 29 -10.930 -6.418 8.782 1.00 0.00 C ATOM 428 C LEU A 29 -12.008 -7.481 8.963 1.00 0.00 C ATOM 429 O LEU A 29 -12.740 -7.475 9.953 1.00 0.00 O ATOM 430 CB LEU A 29 -11.402 -5.360 7.783 1.00 0.00 C ATOM 431 CG LEU A 29 -10.393 -4.265 7.437 1.00 0.00 C ATOM 432 CD1 LEU A 29 -10.808 -3.538 6.167 1.00 0.00 C ATOM 433 CD2 LEU A 29 -10.250 -3.285 8.592 1.00 0.00 C ATOM 0 H LEU A 29 -9.537 -6.986 7.318 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.749 -5.944 9.747 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -11.691 -5.864 6.861 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.299 -4.887 8.183 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.424 -4.734 7.263 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -10.078 -2.762 5.937 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -10.856 -4.247 5.341 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -11.788 -3.083 6.312 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.528 -2.513 8.327 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.215 -2.823 8.799 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.904 -3.816 9.479 1.00 0.00 H new ATOM 445 N ARG A 30 -12.099 -8.394 8.001 1.00 0.00 N ATOM 446 CA ARG A 30 -13.088 -9.464 8.055 1.00 0.00 C ATOM 447 C ARG A 30 -13.150 -10.077 9.451 1.00 0.00 C ATOM 448 O ARG A 30 -14.229 -10.399 9.950 1.00 0.00 O ATOM 449 CB ARG A 30 -12.755 -10.545 7.025 1.00 0.00 C ATOM 450 CG ARG A 30 -12.953 -10.100 5.587 1.00 0.00 C ATOM 451 CD ARG A 30 -13.094 -11.288 4.649 1.00 0.00 C ATOM 452 NE ARG A 30 -14.431 -11.873 4.704 1.00 0.00 N ATOM 453 CZ ARG A 30 -14.725 -13.082 4.238 1.00 0.00 C ATOM 454 NH1 ARG A 30 -13.780 -13.831 3.687 1.00 0.00 N ATOM 455 NH2 ARG A 30 -15.965 -13.545 4.325 1.00 0.00 N ATOM 0 H ARG A 30 -11.500 -8.414 7.175 1.00 0.00 H new ATOM 0 HA ARG A 30 -14.063 -9.037 7.822 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.719 -10.856 7.160 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.378 -11.419 7.215 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.842 -9.474 5.518 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -12.107 -9.488 5.275 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.878 -10.972 3.628 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -12.356 -12.046 4.910 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.181 -11.323 5.123 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.825 -13.479 3.620 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -14.008 -14.759 3.330 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -16.694 -12.973 4.750 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -16.189 -14.473 3.967 1.00 0.00 H new ATOM 469 N ARG A 31 -11.988 -10.233 10.075 1.00 0.00 N ATOM 470 CA ARG A 31 -11.910 -10.808 11.412 1.00 0.00 C ATOM 471 C ARG A 31 -12.358 -9.799 12.466 1.00 0.00 C ATOM 472 O ARG A 31 -12.895 -10.172 13.509 1.00 0.00 O ATOM 473 CB ARG A 31 -10.483 -11.272 11.709 1.00 0.00 C ATOM 474 CG ARG A 31 -9.467 -10.141 11.732 1.00 0.00 C ATOM 475 CD ARG A 31 -8.237 -10.513 12.545 1.00 0.00 C ATOM 476 NE ARG A 31 -8.402 -10.200 13.962 1.00 0.00 N ATOM 477 CZ ARG A 31 -7.471 -10.435 14.879 1.00 0.00 C ATOM 478 NH1 ARG A 31 -6.314 -10.981 14.530 1.00 0.00 N ATOM 479 NH2 ARG A 31 -7.694 -10.121 16.149 1.00 0.00 N ATOM 0 H ARG A 31 -11.087 -9.969 9.676 1.00 0.00 H new ATOM 0 HA ARG A 31 -12.579 -11.667 11.449 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -10.469 -11.781 12.672 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.184 -12.003 10.958 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.170 -9.897 10.712 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.926 -9.247 12.153 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.035 -11.578 12.430 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.370 -9.980 12.155 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.280 -9.778 14.264 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.137 -11.222 13.555 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.601 -11.160 15.237 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.581 -9.699 16.422 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.978 -10.302 16.852 1.00 0.00 H new ATOM 493 N ARG A 32 -12.133 -8.520 12.184 1.00 0.00 N ATOM 494 CA ARG A 32 -12.512 -7.457 13.108 1.00 0.00 C ATOM 495 C ARG A 32 -14.024 -7.417 13.301 1.00 0.00 C ATOM 496 O ARG A 32 -14.515 -7.261 14.418 1.00 0.00 O ATOM 497 CB ARG A 32 -12.016 -6.105 12.592 1.00 0.00 C ATOM 498 CG ARG A 32 -10.528 -5.880 12.801 1.00 0.00 C ATOM 499 CD ARG A 32 -10.207 -4.405 12.985 1.00 0.00 C ATOM 500 NE ARG A 32 -8.827 -4.195 13.416 1.00 0.00 N ATOM 501 CZ ARG A 32 -8.400 -3.078 13.995 1.00 0.00 C ATOM 502 NH1 ARG A 32 -9.241 -2.077 14.211 1.00 0.00 N ATOM 503 NH2 ARG A 32 -7.129 -2.963 14.358 1.00 0.00 N ATOM 0 H ARG A 32 -11.691 -8.195 11.324 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.047 -7.664 14.072 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.240 -6.028 11.528 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.569 -5.310 13.093 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.194 -6.438 13.676 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.976 -6.269 11.945 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.378 -3.877 12.047 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.886 -3.975 13.721 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.155 -4.947 13.264 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.218 -2.163 13.933 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.911 -1.220 14.656 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.480 -3.732 14.193 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.801 -2.105 14.802 1.00 0.00 H new ATOM 517 N GLY A 33 -14.760 -7.559 12.202 1.00 0.00 N ATOM 518 CA GLY A 33 -16.209 -7.536 12.272 1.00 0.00 C ATOM 519 C GLY A 33 -16.815 -6.469 11.382 1.00 0.00 C ATOM 520 O GLY A 33 -17.734 -5.758 11.790 1.00 0.00 O ATOM 0 H GLY A 33 -14.378 -7.689 11.265 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.599 -8.512 11.982 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.517 -7.363 13.303 1.00 0.00 H new ATOM 524 N LEU A 34 -16.299 -6.354 10.163 1.00 0.00 N ATOM 525 CA LEU A 34 -16.796 -5.365 9.213 1.00 0.00 C ATOM 526 C LEU A 34 -17.093 -6.007 7.861 1.00 0.00 C ATOM 527 O LEU A 34 -16.381 -6.900 7.401 1.00 0.00 O ATOM 528 CB LEU A 34 -15.775 -4.237 9.041 1.00 0.00 C ATOM 529 CG LEU A 34 -15.423 -3.453 10.305 1.00 0.00 C ATOM 530 CD1 LEU A 34 -14.115 -2.699 10.119 1.00 0.00 C ATOM 531 CD2 LEU A 34 -16.547 -2.493 10.667 1.00 0.00 C ATOM 0 H LEU A 34 -15.537 -6.933 9.810 1.00 0.00 H new ATOM 0 HA LEU A 34 -17.724 -4.952 9.609 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -14.858 -4.663 8.634 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -16.158 -3.537 8.298 1.00 0.00 H new ATOM 0 HG LEU A 34 -15.297 -4.160 11.125 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -13.881 -2.147 11.029 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.314 -3.407 9.908 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -14.212 -2.002 9.287 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -16.279 -1.943 11.569 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -16.704 -1.791 9.848 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -17.464 -3.056 10.844 1.00 0.00 H new ATOM 543 N PRO A 35 -18.168 -5.542 7.208 1.00 0.00 N ATOM 544 CA PRO A 35 -18.581 -6.055 5.899 1.00 0.00 C ATOM 545 C PRO A 35 -17.613 -5.660 4.789 1.00 0.00 C ATOM 546 O PRO A 35 -17.827 -4.670 4.088 1.00 0.00 O ATOM 547 CB PRO A 35 -19.946 -5.400 5.676 1.00 0.00 C ATOM 548 CG PRO A 35 -19.908 -4.158 6.497 1.00 0.00 C ATOM 549 CD PRO A 35 -19.061 -4.479 7.697 1.00 0.00 C ATOM 0 HA PRO A 35 -18.607 -7.144 5.878 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -20.109 -5.173 4.622 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -20.757 -6.057 5.990 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -19.484 -3.329 5.931 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -20.912 -3.858 6.797 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -18.501 -3.608 8.038 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -19.667 -4.818 8.538 1.00 0.00 H new ATOM 557 N VAL A 36 -16.548 -6.440 4.633 1.00 0.00 N ATOM 558 CA VAL A 36 -15.548 -6.171 3.607 1.00 0.00 C ATOM 559 C VAL A 36 -15.402 -7.356 2.658 1.00 0.00 C ATOM 560 O VAL A 36 -14.968 -8.435 3.058 1.00 0.00 O ATOM 561 CB VAL A 36 -14.175 -5.855 4.229 1.00 0.00 C ATOM 562 CG1 VAL A 36 -14.062 -4.372 4.546 1.00 0.00 C ATOM 563 CG2 VAL A 36 -13.951 -6.694 5.478 1.00 0.00 C ATOM 0 H VAL A 36 -16.356 -7.263 5.204 1.00 0.00 H new ATOM 0 HA VAL A 36 -15.894 -5.301 3.049 1.00 0.00 H new ATOM 0 HB VAL A 36 -13.400 -6.108 3.505 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -13.085 -4.167 4.985 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -14.176 -3.794 3.629 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -14.843 -4.090 5.252 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -12.976 -6.458 5.905 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -14.730 -6.474 6.208 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -13.986 -7.752 5.217 1.00 0.00 H new ATOM 573 N ALA A 37 -15.768 -7.146 1.397 1.00 0.00 N ATOM 574 CA ALA A 37 -15.676 -8.196 0.391 1.00 0.00 C ATOM 575 C ALA A 37 -14.469 -7.981 -0.517 1.00 0.00 C ATOM 576 O ALA A 37 -13.829 -8.939 -0.950 1.00 0.00 O ATOM 577 CB ALA A 37 -16.954 -8.252 -0.432 1.00 0.00 C ATOM 0 H ALA A 37 -16.131 -6.259 1.049 1.00 0.00 H new ATOM 0 HA ALA A 37 -15.547 -9.148 0.906 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -16.871 -9.041 -1.180 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.800 -8.460 0.223 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -17.108 -7.295 -0.930 1.00 0.00 H new ATOM 583 N ARG A 38 -14.165 -6.719 -0.802 1.00 0.00 N ATOM 584 CA ARG A 38 -13.037 -6.380 -1.660 1.00 0.00 C ATOM 585 C ARG A 38 -12.368 -5.090 -1.194 1.00 0.00 C ATOM 586 O ARG A 38 -12.771 -4.496 -0.194 1.00 0.00 O ATOM 587 CB ARG A 38 -13.499 -6.231 -3.111 1.00 0.00 C ATOM 588 CG ARG A 38 -14.314 -4.974 -3.365 1.00 0.00 C ATOM 589 CD ARG A 38 -14.166 -4.495 -4.801 1.00 0.00 C ATOM 590 NE ARG A 38 -14.867 -5.363 -5.743 1.00 0.00 N ATOM 591 CZ ARG A 38 -14.916 -5.141 -7.051 1.00 0.00 C ATOM 592 NH1 ARG A 38 -14.307 -4.084 -7.571 1.00 0.00 N ATOM 593 NH2 ARG A 38 -15.574 -5.977 -7.844 1.00 0.00 N ATOM 0 H ARG A 38 -14.685 -5.915 -0.451 1.00 0.00 H new ATOM 0 HA ARG A 38 -12.310 -7.190 -1.598 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.625 -6.225 -3.763 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -14.095 -7.102 -3.385 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -15.365 -5.171 -3.152 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -13.993 -4.187 -2.683 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -14.554 -3.480 -4.886 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -13.109 -4.455 -5.063 1.00 0.00 H new ATOM 0 HE ARG A 38 -15.346 -6.185 -5.376 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -13.799 -3.439 -6.966 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -14.346 -3.916 -8.576 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -16.043 -6.792 -7.449 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -15.611 -5.805 -8.849 1.00 0.00 H new ATOM 607 N VAL A 39 -11.343 -4.663 -1.924 1.00 0.00 N ATOM 608 CA VAL A 39 -10.619 -3.444 -1.587 1.00 0.00 C ATOM 609 C VAL A 39 -11.565 -2.252 -1.487 1.00 0.00 C ATOM 610 O VAL A 39 -11.618 -1.574 -0.462 1.00 0.00 O ATOM 611 CB VAL A 39 -9.526 -3.133 -2.628 1.00 0.00 C ATOM 612 CG1 VAL A 39 -8.797 -1.848 -2.269 1.00 0.00 C ATOM 613 CG2 VAL A 39 -8.552 -4.295 -2.740 1.00 0.00 C ATOM 0 H VAL A 39 -10.995 -5.144 -2.753 1.00 0.00 H new ATOM 0 HA VAL A 39 -10.149 -3.613 -0.618 1.00 0.00 H new ATOM 0 HB VAL A 39 -10.002 -2.993 -3.599 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -8.029 -1.645 -3.015 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -9.507 -1.021 -2.245 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.331 -1.955 -1.289 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.787 -4.058 -3.479 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -8.080 -4.469 -1.773 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -9.089 -5.192 -3.048 1.00 0.00 H new ATOM 623 N ALA A 40 -12.309 -2.003 -2.559 1.00 0.00 N ATOM 624 CA ALA A 40 -13.254 -0.894 -2.592 1.00 0.00 C ATOM 625 C ALA A 40 -14.051 -0.815 -1.294 1.00 0.00 C ATOM 626 O ALA A 40 -14.466 0.266 -0.874 1.00 0.00 O ATOM 627 CB ALA A 40 -14.193 -1.036 -3.781 1.00 0.00 C ATOM 0 H ALA A 40 -12.276 -2.554 -3.416 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.688 0.031 -2.698 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -14.893 -0.201 -3.793 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -13.613 -1.037 -4.704 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -14.746 -1.972 -3.698 1.00 0.00 H new ATOM 633 N ASP A 41 -14.264 -1.964 -0.664 1.00 0.00 N ATOM 634 CA ASP A 41 -15.012 -2.024 0.587 1.00 0.00 C ATOM 635 C ASP A 41 -14.124 -1.645 1.769 1.00 0.00 C ATOM 636 O ASP A 41 -14.535 -0.888 2.648 1.00 0.00 O ATOM 637 CB ASP A 41 -15.587 -3.426 0.795 1.00 0.00 C ATOM 638 CG ASP A 41 -16.910 -3.620 0.078 1.00 0.00 C ATOM 639 OD1 ASP A 41 -17.684 -2.645 -0.013 1.00 0.00 O ATOM 640 OD2 ASP A 41 -17.168 -4.747 -0.391 1.00 0.00 O ATOM 0 H ASP A 41 -13.929 -2.868 -0.999 1.00 0.00 H new ATOM 0 HA ASP A 41 -15.832 -1.308 0.527 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -14.871 -4.166 0.438 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -15.725 -3.605 1.861 1.00 0.00 H new ATOM 645 N ALA A 42 -12.907 -2.177 1.782 1.00 0.00 N ATOM 646 CA ALA A 42 -11.961 -1.895 2.856 1.00 0.00 C ATOM 647 C ALA A 42 -11.208 -0.595 2.594 1.00 0.00 C ATOM 648 O ALA A 42 -10.288 -0.240 3.332 1.00 0.00 O ATOM 649 CB ALA A 42 -10.985 -3.049 3.017 1.00 0.00 C ATOM 0 H ALA A 42 -12.552 -2.806 1.061 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.524 -1.779 3.782 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -10.285 -2.824 3.822 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -11.534 -3.959 3.257 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.434 -3.192 2.087 1.00 0.00 H new ATOM 655 N ILE A 43 -11.602 0.112 1.539 1.00 0.00 N ATOM 656 CA ILE A 43 -10.963 1.372 1.182 1.00 0.00 C ATOM 657 C ILE A 43 -11.171 2.421 2.269 1.00 0.00 C ATOM 658 O ILE A 43 -10.220 2.963 2.832 1.00 0.00 O ATOM 659 CB ILE A 43 -11.504 1.918 -0.153 1.00 0.00 C ATOM 660 CG1 ILE A 43 -10.663 1.396 -1.320 1.00 0.00 C ATOM 661 CG2 ILE A 43 -11.513 3.439 -0.138 1.00 0.00 C ATOM 662 CD1 ILE A 43 -11.074 1.961 -2.662 1.00 0.00 C ATOM 0 H ILE A 43 -12.361 -0.167 0.917 1.00 0.00 H new ATOM 0 HA ILE A 43 -9.897 1.168 1.077 1.00 0.00 H new ATOM 0 HB ILE A 43 -12.529 1.570 -0.283 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.616 1.637 -1.139 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -10.739 0.309 -1.354 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -11.898 3.810 -1.088 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -12.150 3.791 0.674 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -10.498 3.807 0.011 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -10.435 1.547 -3.442 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -12.112 1.697 -2.865 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -10.972 3.046 -2.647 1.00 0.00 H new ATOM 674 N PRO A 44 -12.445 2.714 2.573 1.00 0.00 N ATOM 675 CA PRO A 44 -12.808 3.698 3.596 1.00 0.00 C ATOM 676 C PRO A 44 -12.479 3.218 5.005 1.00 0.00 C ATOM 677 O PRO A 44 -11.974 3.979 5.830 1.00 0.00 O ATOM 678 CB PRO A 44 -14.321 3.850 3.422 1.00 0.00 C ATOM 679 CG PRO A 44 -14.763 2.563 2.815 1.00 0.00 C ATOM 680 CD PRO A 44 -13.627 2.106 1.941 1.00 0.00 C ATOM 0 HA PRO A 44 -12.256 4.631 3.478 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -14.814 4.027 4.378 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -14.563 4.695 2.778 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.985 1.824 3.585 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.674 2.699 2.232 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -13.553 1.019 1.913 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.751 2.443 0.912 1.00 0.00 H new ATOM 688 N TYR A 45 -12.769 1.950 5.275 1.00 0.00 N ATOM 689 CA TYR A 45 -12.505 1.367 6.586 1.00 0.00 C ATOM 690 C TYR A 45 -11.017 1.419 6.916 1.00 0.00 C ATOM 691 O TYR A 45 -10.611 1.157 8.049 1.00 0.00 O ATOM 692 CB TYR A 45 -13.000 -0.079 6.634 1.00 0.00 C ATOM 693 CG TYR A 45 -14.479 -0.222 6.354 1.00 0.00 C ATOM 694 CD1 TYR A 45 -15.415 0.522 7.061 1.00 0.00 C ATOM 695 CD2 TYR A 45 -14.939 -1.102 5.382 1.00 0.00 C ATOM 696 CE1 TYR A 45 -16.767 0.394 6.808 1.00 0.00 C ATOM 697 CE2 TYR A 45 -16.290 -1.236 5.122 1.00 0.00 C ATOM 698 CZ TYR A 45 -17.200 -0.486 5.838 1.00 0.00 C ATOM 699 OH TYR A 45 -18.546 -0.616 5.584 1.00 0.00 O ATOM 0 H TYR A 45 -13.187 1.306 4.604 1.00 0.00 H new ATOM 0 HA TYR A 45 -13.044 1.953 7.331 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -12.442 -0.669 5.907 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -12.783 -0.496 7.617 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -15.080 1.212 7.821 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -14.229 -1.691 4.820 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -17.482 0.980 7.367 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -16.631 -1.924 4.363 1.00 0.00 H new ATOM 0 HH TYR A 45 -18.682 -1.275 4.872 1.00 0.00 H new ATOM 709 N CYS A 46 -10.208 1.758 5.919 1.00 0.00 N ATOM 710 CA CYS A 46 -8.764 1.845 6.101 1.00 0.00 C ATOM 711 C CYS A 46 -8.288 3.291 5.999 1.00 0.00 C ATOM 712 O CYS A 46 -7.262 3.658 6.573 1.00 0.00 O ATOM 713 CB CYS A 46 -8.045 0.985 5.061 1.00 0.00 C ATOM 714 SG CYS A 46 -7.864 -0.750 5.535 1.00 0.00 S ATOM 0 H CYS A 46 -10.528 1.977 4.976 1.00 0.00 H new ATOM 0 HA CYS A 46 -8.526 1.473 7.097 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -8.593 1.038 4.120 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -7.056 1.406 4.878 1.00 0.00 H new ATOM 0 HG CYS A 46 -7.442 -1.437 4.515 1.00 0.00 H new ATOM 720 N SER A 47 -9.039 4.106 5.266 1.00 0.00 N ATOM 721 CA SER A 47 -8.691 5.510 5.084 1.00 0.00 C ATOM 722 C SER A 47 -8.121 6.098 6.372 1.00 0.00 C ATOM 723 O SER A 47 -7.282 6.999 6.337 1.00 0.00 O ATOM 724 CB SER A 47 -9.919 6.309 4.645 1.00 0.00 C ATOM 725 OG SER A 47 -9.548 7.581 4.145 1.00 0.00 O ATOM 0 H SER A 47 -9.893 3.818 4.788 1.00 0.00 H new ATOM 0 HA SER A 47 -7.929 5.573 4.307 1.00 0.00 H new ATOM 0 HB2 SER A 47 -10.460 5.757 3.877 1.00 0.00 H new ATOM 0 HB3 SER A 47 -10.598 6.431 5.489 1.00 0.00 H new ATOM 0 HG SER A 47 -10.351 8.071 3.870 1.00 0.00 H new ATOM 731 N SER A 48 -8.585 5.584 7.506 1.00 0.00 N ATOM 732 CA SER A 48 -8.125 6.061 8.805 1.00 0.00 C ATOM 733 C SER A 48 -6.757 5.476 9.146 1.00 0.00 C ATOM 734 O SER A 48 -5.823 6.205 9.478 1.00 0.00 O ATOM 735 CB SER A 48 -9.135 5.693 9.894 1.00 0.00 C ATOM 736 OG SER A 48 -10.387 6.313 9.658 1.00 0.00 O ATOM 0 H SER A 48 -9.279 4.838 7.552 1.00 0.00 H new ATOM 0 HA SER A 48 -8.035 7.146 8.754 1.00 0.00 H new ATOM 0 HB2 SER A 48 -9.262 4.611 9.926 1.00 0.00 H new ATOM 0 HB3 SER A 48 -8.752 5.998 10.868 1.00 0.00 H new ATOM 0 HG SER A 48 -11.016 6.061 10.366 1.00 0.00 H new ATOM 742 N ASP A 49 -6.649 4.154 9.061 1.00 0.00 N ATOM 743 CA ASP A 49 -5.396 3.470 9.359 1.00 0.00 C ATOM 744 C ASP A 49 -4.278 3.959 8.444 1.00 0.00 C ATOM 745 O ASP A 49 -3.176 4.261 8.901 1.00 0.00 O ATOM 746 CB ASP A 49 -5.568 1.957 9.210 1.00 0.00 C ATOM 747 CG ASP A 49 -6.478 1.371 10.272 1.00 0.00 C ATOM 748 OD1 ASP A 49 -5.992 1.114 11.393 1.00 0.00 O ATOM 749 OD2 ASP A 49 -7.675 1.170 9.982 1.00 0.00 O ATOM 0 H ASP A 49 -7.413 3.536 8.789 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.123 3.698 10.389 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.976 1.736 8.224 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -4.592 1.476 9.266 1.00 0.00 H new ATOM 754 N TRP A 50 -4.570 4.034 7.151 1.00 0.00 N ATOM 755 CA TRP A 50 -3.589 4.485 6.170 1.00 0.00 C ATOM 756 C TRP A 50 -3.044 5.860 6.539 1.00 0.00 C ATOM 757 O TRP A 50 -1.877 6.164 6.291 1.00 0.00 O ATOM 758 CB TRP A 50 -4.213 4.528 4.775 1.00 0.00 C ATOM 759 CG TRP A 50 -3.300 5.099 3.732 1.00 0.00 C ATOM 760 CD1 TRP A 50 -3.392 6.329 3.147 1.00 0.00 C ATOM 761 CD2 TRP A 50 -2.158 4.461 3.151 1.00 0.00 C ATOM 762 NE1 TRP A 50 -2.376 6.495 2.236 1.00 0.00 N ATOM 763 CE2 TRP A 50 -1.604 5.362 2.221 1.00 0.00 C ATOM 764 CE3 TRP A 50 -1.548 3.215 3.326 1.00 0.00 C ATOM 765 CZ2 TRP A 50 -0.473 5.056 1.471 1.00 0.00 C ATOM 766 CZ3 TRP A 50 -0.425 2.913 2.581 1.00 0.00 C ATOM 767 CH2 TRP A 50 0.103 3.830 1.662 1.00 0.00 C ATOM 0 H TRP A 50 -5.478 3.788 6.757 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.762 3.775 6.168 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -4.500 3.518 4.482 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -5.127 5.121 4.812 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -4.152 7.064 3.368 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -2.222 7.326 1.664 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -1.948 2.501 4.031 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -0.064 5.762 0.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 0.055 1.954 2.709 1.00 0.00 H new ATOM 0 HH2 TRP A 50 0.982 3.564 1.094 1.00 0.00 H new ATOM 778 N ALA A 51 -3.897 6.690 7.134 1.00 0.00 N ATOM 779 CA ALA A 51 -3.499 8.032 7.539 1.00 0.00 C ATOM 780 C ALA A 51 -2.550 7.988 8.731 1.00 0.00 C ATOM 781 O ALA A 51 -1.811 8.939 8.987 1.00 0.00 O ATOM 782 CB ALA A 51 -4.725 8.869 7.870 1.00 0.00 C ATOM 0 H ALA A 51 -4.867 6.456 7.345 1.00 0.00 H new ATOM 0 HA ALA A 51 -2.971 8.494 6.705 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.412 9.869 8.171 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.366 8.938 6.991 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.276 8.400 8.685 1.00 0.00 H new ATOM 788 N LEU A 52 -2.575 6.877 9.460 1.00 0.00 N ATOM 789 CA LEU A 52 -1.717 6.708 10.628 1.00 0.00 C ATOM 790 C LEU A 52 -0.293 6.357 10.211 1.00 0.00 C ATOM 791 O LEU A 52 0.657 6.564 10.968 1.00 0.00 O ATOM 792 CB LEU A 52 -2.276 5.618 11.543 1.00 0.00 C ATOM 793 CG LEU A 52 -3.704 5.832 12.048 1.00 0.00 C ATOM 794 CD1 LEU A 52 -4.199 4.599 12.787 1.00 0.00 C ATOM 795 CD2 LEU A 52 -3.771 7.058 12.949 1.00 0.00 C ATOM 0 H LEU A 52 -3.180 6.080 9.263 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.694 7.653 11.171 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.240 4.669 11.008 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.617 5.523 12.406 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.353 6.000 11.188 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.216 4.770 13.139 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.187 3.742 12.114 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.549 4.400 13.639 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.794 7.196 13.300 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.110 6.918 13.804 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.457 7.939 12.389 1.00 0.00 H new ATOM 807 N LEU A 53 -0.149 5.825 9.001 1.00 0.00 N ATOM 808 CA LEU A 53 1.159 5.447 8.481 1.00 0.00 C ATOM 809 C LEU A 53 2.066 6.666 8.348 1.00 0.00 C ATOM 810 O LEU A 53 1.598 7.805 8.369 1.00 0.00 O ATOM 811 CB LEU A 53 1.011 4.756 7.124 1.00 0.00 C ATOM 812 CG LEU A 53 0.542 3.301 7.159 1.00 0.00 C ATOM 813 CD1 LEU A 53 -0.244 2.963 5.901 1.00 0.00 C ATOM 814 CD2 LEU A 53 1.727 2.362 7.319 1.00 0.00 C ATOM 0 H LEU A 53 -0.924 5.646 8.362 1.00 0.00 H new ATOM 0 HA LEU A 53 1.616 4.753 9.187 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.306 5.329 6.522 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.973 4.795 6.612 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.116 3.172 8.019 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -0.570 1.924 5.944 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -1.116 3.614 5.831 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.389 3.109 5.026 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.374 1.331 7.342 1.00 0.00 H new ATOM 0 HD22 LEU A 53 2.411 2.493 6.480 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.247 2.588 8.250 1.00 0.00 H new ATOM 826 N ARG A 54 3.364 6.419 8.209 1.00 0.00 N ATOM 827 CA ARG A 54 4.336 7.497 8.070 1.00 0.00 C ATOM 828 C ARG A 54 4.893 7.549 6.651 1.00 0.00 C ATOM 829 O ARG A 54 4.762 6.592 5.888 1.00 0.00 O ATOM 830 CB ARG A 54 5.478 7.314 9.071 1.00 0.00 C ATOM 831 CG ARG A 54 5.010 6.961 10.473 1.00 0.00 C ATOM 832 CD ARG A 54 5.991 7.445 11.528 1.00 0.00 C ATOM 833 NE ARG A 54 5.404 7.445 12.865 1.00 0.00 N ATOM 834 CZ ARG A 54 6.058 7.828 13.956 1.00 0.00 C ATOM 835 NH1 ARG A 54 7.314 8.242 13.868 1.00 0.00 N ATOM 836 NH2 ARG A 54 5.455 7.799 15.137 1.00 0.00 N ATOM 0 H ARG A 54 3.767 5.482 8.190 1.00 0.00 H new ATOM 0 HA ARG A 54 3.828 8.439 8.276 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.143 6.529 8.711 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.063 8.233 9.113 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.032 7.406 10.654 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.889 5.881 10.556 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.875 6.807 11.521 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.323 8.453 11.278 1.00 0.00 H new ATOM 0 HE ARG A 54 4.438 7.134 12.967 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.780 8.267 12.961 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.814 8.536 14.707 1.00 0.00 H new ATOM 0 HH21 ARG A 54 4.488 7.482 15.208 1.00 0.00 H new ATOM 0 HH22 ARG A 54 5.958 8.093 15.974 1.00 0.00 H new ATOM 850 N GLU A 55 5.513 8.672 6.304 1.00 0.00 N ATOM 851 CA GLU A 55 6.088 8.848 4.976 1.00 0.00 C ATOM 852 C GLU A 55 6.888 7.616 4.562 1.00 0.00 C ATOM 853 O GLU A 55 6.772 7.139 3.434 1.00 0.00 O ATOM 854 CB GLU A 55 6.985 10.088 4.944 1.00 0.00 C ATOM 855 CG GLU A 55 6.259 11.373 5.305 1.00 0.00 C ATOM 856 CD GLU A 55 7.209 12.485 5.705 1.00 0.00 C ATOM 857 OE1 GLU A 55 7.874 13.048 4.811 1.00 0.00 O ATOM 858 OE2 GLU A 55 7.287 12.792 6.913 1.00 0.00 O ATOM 0 H GLU A 55 5.630 9.473 6.924 1.00 0.00 H new ATOM 0 HA GLU A 55 5.270 8.983 4.269 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.816 9.943 5.635 1.00 0.00 H new ATOM 0 HB3 GLU A 55 7.414 10.190 3.947 1.00 0.00 H new ATOM 0 HG2 GLU A 55 5.661 11.699 4.454 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.568 11.178 6.125 1.00 0.00 H new ATOM 865 N GLU A 56 7.701 7.110 5.483 1.00 0.00 N ATOM 866 CA GLU A 56 8.523 5.935 5.215 1.00 0.00 C ATOM 867 C GLU A 56 7.661 4.764 4.749 1.00 0.00 C ATOM 868 O GLU A 56 7.955 4.128 3.738 1.00 0.00 O ATOM 869 CB GLU A 56 9.310 5.538 6.464 1.00 0.00 C ATOM 870 CG GLU A 56 10.238 6.630 6.971 1.00 0.00 C ATOM 871 CD GLU A 56 11.142 7.179 5.884 1.00 0.00 C ATOM 872 OE1 GLU A 56 12.194 6.561 5.618 1.00 0.00 O ATOM 873 OE2 GLU A 56 10.795 8.226 5.298 1.00 0.00 O ATOM 0 H GLU A 56 7.809 7.495 6.421 1.00 0.00 H new ATOM 0 HA GLU A 56 9.224 6.188 4.420 1.00 0.00 H new ATOM 0 HB2 GLU A 56 8.609 5.272 7.255 1.00 0.00 H new ATOM 0 HB3 GLU A 56 9.897 4.646 6.245 1.00 0.00 H new ATOM 0 HG2 GLU A 56 9.643 7.442 7.388 1.00 0.00 H new ATOM 0 HG3 GLU A 56 10.850 6.234 7.782 1.00 0.00 H new ATOM 880 N GLU A 57 6.598 4.485 5.498 1.00 0.00 N ATOM 881 CA GLU A 57 5.695 3.391 5.163 1.00 0.00 C ATOM 882 C GLU A 57 5.096 3.584 3.772 1.00 0.00 C ATOM 883 O GLU A 57 5.179 2.700 2.920 1.00 0.00 O ATOM 884 CB GLU A 57 4.576 3.287 6.201 1.00 0.00 C ATOM 885 CG GLU A 57 5.080 3.193 7.631 1.00 0.00 C ATOM 886 CD GLU A 57 5.341 1.762 8.065 1.00 0.00 C ATOM 887 OE1 GLU A 57 5.957 1.008 7.284 1.00 0.00 O ATOM 888 OE2 GLU A 57 4.928 1.398 9.186 1.00 0.00 O ATOM 0 H GLU A 57 6.342 5.001 6.340 1.00 0.00 H new ATOM 0 HA GLU A 57 6.272 2.466 5.166 1.00 0.00 H new ATOM 0 HB2 GLU A 57 3.926 4.157 6.110 1.00 0.00 H new ATOM 0 HB3 GLU A 57 3.968 2.410 5.981 1.00 0.00 H new ATOM 0 HG2 GLU A 57 5.999 3.771 7.727 1.00 0.00 H new ATOM 0 HG3 GLU A 57 4.348 3.644 8.301 1.00 0.00 H new ATOM 895 N LYS A 58 4.494 4.747 3.551 1.00 0.00 N ATOM 896 CA LYS A 58 3.881 5.059 2.265 1.00 0.00 C ATOM 897 C LYS A 58 4.869 4.839 1.124 1.00 0.00 C ATOM 898 O LYS A 58 4.529 4.242 0.104 1.00 0.00 O ATOM 899 CB LYS A 58 3.385 6.507 2.251 1.00 0.00 C ATOM 900 CG LYS A 58 2.457 6.843 3.405 1.00 0.00 C ATOM 901 CD LYS A 58 1.601 8.059 3.096 1.00 0.00 C ATOM 902 CE LYS A 58 0.361 8.106 3.977 1.00 0.00 C ATOM 903 NZ LYS A 58 -0.426 9.352 3.760 1.00 0.00 N ATOM 0 H LYS A 58 4.417 5.490 4.246 1.00 0.00 H new ATOM 0 HA LYS A 58 3.033 4.389 2.123 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.244 7.177 2.280 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.866 6.695 1.311 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.814 5.989 3.617 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.045 7.030 4.304 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.188 8.966 3.243 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.303 8.039 2.048 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.266 7.239 3.768 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.657 8.041 5.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -1.262 9.346 4.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.164 10.179 3.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.730 9.402 2.767 1.00 0.00 H new ATOM 917 N GLU A 59 6.093 5.324 1.305 1.00 0.00 N ATOM 918 CA GLU A 59 7.131 5.179 0.290 1.00 0.00 C ATOM 919 C GLU A 59 7.441 3.706 0.037 1.00 0.00 C ATOM 920 O GLU A 59 7.630 3.286 -1.105 1.00 0.00 O ATOM 921 CB GLU A 59 8.402 5.913 0.719 1.00 0.00 C ATOM 922 CG GLU A 59 9.303 6.301 -0.442 1.00 0.00 C ATOM 923 CD GLU A 59 10.503 7.117 -0.003 1.00 0.00 C ATOM 924 OE1 GLU A 59 11.357 6.571 0.726 1.00 0.00 O ATOM 925 OE2 GLU A 59 10.587 8.301 -0.389 1.00 0.00 O ATOM 0 H GLU A 59 6.391 5.821 2.145 1.00 0.00 H new ATOM 0 HA GLU A 59 6.762 5.620 -0.636 1.00 0.00 H new ATOM 0 HB2 GLU A 59 8.124 6.812 1.268 1.00 0.00 H new ATOM 0 HB3 GLU A 59 8.962 5.280 1.407 1.00 0.00 H new ATOM 0 HG2 GLU A 59 9.647 5.398 -0.947 1.00 0.00 H new ATOM 0 HG3 GLU A 59 8.726 6.873 -1.169 1.00 0.00 H new ATOM 932 N LYS A 60 7.494 2.926 1.111 1.00 0.00 N ATOM 933 CA LYS A 60 7.781 1.500 1.008 1.00 0.00 C ATOM 934 C LYS A 60 6.742 0.797 0.141 1.00 0.00 C ATOM 935 O LYS A 60 7.086 0.062 -0.785 1.00 0.00 O ATOM 936 CB LYS A 60 7.814 0.864 2.400 1.00 0.00 C ATOM 937 CG LYS A 60 7.486 -0.619 2.398 1.00 0.00 C ATOM 938 CD LYS A 60 7.403 -1.173 3.811 1.00 0.00 C ATOM 939 CE LYS A 60 7.164 -2.675 3.807 1.00 0.00 C ATOM 940 NZ LYS A 60 7.587 -3.308 5.088 1.00 0.00 N ATOM 0 H LYS A 60 7.342 3.257 2.064 1.00 0.00 H new ATOM 0 HA LYS A 60 8.758 1.384 0.539 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.804 1.008 2.833 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.105 1.384 3.045 1.00 0.00 H new ATOM 0 HG2 LYS A 60 6.538 -0.782 1.886 1.00 0.00 H new ATOM 0 HG3 LYS A 60 8.248 -1.161 1.838 1.00 0.00 H new ATOM 0 HD2 LYS A 60 8.327 -0.952 4.345 1.00 0.00 H new ATOM 0 HD3 LYS A 60 6.597 -0.677 4.351 1.00 0.00 H new ATOM 0 HE2 LYS A 60 6.106 -2.874 3.636 1.00 0.00 H new ATOM 0 HE3 LYS A 60 7.711 -3.128 2.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 7.408 -4.332 5.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 8.602 -3.140 5.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 7.047 -2.895 5.875 1.00 0.00 H new ATOM 954 N TYR A 61 5.470 1.028 0.445 1.00 0.00 N ATOM 955 CA TYR A 61 4.380 0.416 -0.306 1.00 0.00 C ATOM 956 C TYR A 61 4.415 0.852 -1.768 1.00 0.00 C ATOM 957 O TYR A 61 4.135 0.062 -2.669 1.00 0.00 O ATOM 958 CB TYR A 61 3.032 0.787 0.316 1.00 0.00 C ATOM 959 CG TYR A 61 2.629 -0.110 1.464 1.00 0.00 C ATOM 960 CD1 TYR A 61 1.929 -1.289 1.240 1.00 0.00 C ATOM 961 CD2 TYR A 61 2.950 0.221 2.776 1.00 0.00 C ATOM 962 CE1 TYR A 61 1.558 -2.110 2.286 1.00 0.00 C ATOM 963 CE2 TYR A 61 2.584 -0.595 3.828 1.00 0.00 C ATOM 964 CZ TYR A 61 1.888 -1.760 3.579 1.00 0.00 C ATOM 965 OH TYR A 61 1.522 -2.576 4.624 1.00 0.00 O ATOM 0 H TYR A 61 5.168 1.635 1.207 1.00 0.00 H new ATOM 0 HA TYR A 61 4.506 -0.666 -0.264 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.075 1.817 0.669 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.262 0.746 -0.454 1.00 0.00 H new ATOM 0 HD1 TYR A 61 1.670 -1.568 0.229 1.00 0.00 H new ATOM 0 HD2 TYR A 61 3.495 1.132 2.975 1.00 0.00 H new ATOM 0 HE1 TYR A 61 1.012 -3.022 2.093 1.00 0.00 H new ATOM 0 HE2 TYR A 61 2.841 -0.323 4.841 1.00 0.00 H new ATOM 0 HH TYR A 61 1.297 -3.466 4.281 1.00 0.00 H new ATOM 975 N ALA A 62 4.761 2.115 -1.994 1.00 0.00 N ATOM 976 CA ALA A 62 4.835 2.657 -3.346 1.00 0.00 C ATOM 977 C ALA A 62 5.985 2.028 -4.126 1.00 0.00 C ATOM 978 O ALA A 62 5.867 1.773 -5.324 1.00 0.00 O ATOM 979 CB ALA A 62 4.989 4.170 -3.300 1.00 0.00 C ATOM 0 H ALA A 62 4.995 2.782 -1.259 1.00 0.00 H new ATOM 0 HA ALA A 62 3.906 2.414 -3.861 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.043 4.561 -4.316 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.132 4.608 -2.788 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.902 4.427 -2.763 1.00 0.00 H new ATOM 985 N GLU A 63 7.097 1.785 -3.438 1.00 0.00 N ATOM 986 CA GLU A 63 8.268 1.188 -4.070 1.00 0.00 C ATOM 987 C GLU A 63 7.989 -0.253 -4.484 1.00 0.00 C ATOM 988 O GLU A 63 8.177 -0.625 -5.641 1.00 0.00 O ATOM 989 CB GLU A 63 9.466 1.234 -3.118 1.00 0.00 C ATOM 990 CG GLU A 63 10.696 0.520 -3.653 1.00 0.00 C ATOM 991 CD GLU A 63 11.763 0.322 -2.593 1.00 0.00 C ATOM 992 OE1 GLU A 63 12.488 1.292 -2.292 1.00 0.00 O ATOM 993 OE2 GLU A 63 11.871 -0.805 -2.066 1.00 0.00 O ATOM 0 H GLU A 63 7.211 1.992 -2.446 1.00 0.00 H new ATOM 0 HA GLU A 63 8.500 1.765 -4.965 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.719 2.275 -2.916 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.181 0.785 -2.167 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.403 -0.450 -4.054 1.00 0.00 H new ATOM 0 HG3 GLU A 63 11.113 1.094 -4.481 1.00 0.00 H new ATOM 1000 N MET A 64 7.538 -1.060 -3.529 1.00 0.00 N ATOM 1001 CA MET A 64 7.232 -2.462 -3.794 1.00 0.00 C ATOM 1002 C MET A 64 6.115 -2.587 -4.826 1.00 0.00 C ATOM 1003 O MET A 64 6.082 -3.539 -5.606 1.00 0.00 O ATOM 1004 CB MET A 64 6.829 -3.172 -2.500 1.00 0.00 C ATOM 1005 CG MET A 64 5.598 -2.576 -1.839 1.00 0.00 C ATOM 1006 SD MET A 64 5.357 -3.175 -0.155 1.00 0.00 S ATOM 1007 CE MET A 64 5.022 -4.908 -0.455 1.00 0.00 C ATOM 0 H MET A 64 7.376 -0.768 -2.565 1.00 0.00 H new ATOM 0 HA MET A 64 8.129 -2.935 -4.194 1.00 0.00 H new ATOM 0 HB2 MET A 64 6.642 -4.224 -2.715 1.00 0.00 H new ATOM 0 HB3 MET A 64 7.663 -3.133 -1.799 1.00 0.00 H new ATOM 0 HG2 MET A 64 5.688 -1.490 -1.825 1.00 0.00 H new ATOM 0 HG3 MET A 64 4.718 -2.816 -2.435 1.00 0.00 H new ATOM 0 HE1 MET A 64 4.712 -5.385 0.475 1.00 0.00 H new ATOM 0 HE2 MET A 64 4.226 -5.002 -1.194 1.00 0.00 H new ATOM 0 HE3 MET A 64 5.923 -5.393 -0.829 1.00 0.00 H new ATOM 1017 N ALA A 65 5.201 -1.622 -4.823 1.00 0.00 N ATOM 1018 CA ALA A 65 4.085 -1.625 -5.760 1.00 0.00 C ATOM 1019 C ALA A 65 4.566 -1.393 -7.188 1.00 0.00 C ATOM 1020 O ALA A 65 4.281 -2.186 -8.086 1.00 0.00 O ATOM 1021 CB ALA A 65 3.063 -0.568 -5.367 1.00 0.00 C ATOM 0 H ALA A 65 5.212 -0.829 -4.182 1.00 0.00 H new ATOM 0 HA ALA A 65 3.611 -2.606 -5.719 1.00 0.00 H new ATOM 0 HB1 ALA A 65 2.235 -0.581 -6.076 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.687 -0.779 -4.366 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.534 0.415 -5.378 1.00 0.00 H new ATOM 1027 N ARG A 66 5.295 -0.301 -7.392 1.00 0.00 N ATOM 1028 CA ARG A 66 5.813 0.036 -8.713 1.00 0.00 C ATOM 1029 C ARG A 66 6.692 -1.087 -9.255 1.00 0.00 C ATOM 1030 O ARG A 66 6.453 -1.603 -10.346 1.00 0.00 O ATOM 1031 CB ARG A 66 6.612 1.339 -8.653 1.00 0.00 C ATOM 1032 CG ARG A 66 5.752 2.571 -8.414 1.00 0.00 C ATOM 1033 CD ARG A 66 6.377 3.814 -9.028 1.00 0.00 C ATOM 1034 NE ARG A 66 6.109 3.910 -10.461 1.00 0.00 N ATOM 1035 CZ ARG A 66 6.626 4.849 -11.243 1.00 0.00 C ATOM 1036 NH1 ARG A 66 7.435 5.769 -10.735 1.00 0.00 N ATOM 1037 NH2 ARG A 66 6.335 4.872 -12.538 1.00 0.00 N ATOM 0 H ARG A 66 5.540 0.365 -6.660 1.00 0.00 H new ATOM 0 HA ARG A 66 4.965 0.168 -9.386 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.354 1.264 -7.858 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.158 1.464 -9.588 1.00 0.00 H new ATOM 0 HG2 ARG A 66 4.761 2.413 -8.840 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.619 2.721 -7.343 1.00 0.00 H new ATOM 0 HD2 ARG A 66 5.989 4.701 -8.526 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.454 3.799 -8.861 1.00 0.00 H new ATOM 0 HE ARG A 66 5.491 3.217 -10.883 1.00 0.00 H new ATOM 0 HH11 ARG A 66 7.661 5.756 -9.741 1.00 0.00 H new ATOM 0 HH12 ARG A 66 7.831 6.490 -11.339 1.00 0.00 H new ATOM 0 HH21 ARG A 66 5.713 4.167 -12.934 1.00 0.00 H new ATOM 0 HH22 ARG A 66 6.733 5.595 -13.137 1.00 0.00 H new ATOM 1051 N GLU A 67 7.709 -1.460 -8.484 1.00 0.00 N ATOM 1052 CA GLU A 67 8.624 -2.521 -8.888 1.00 0.00 C ATOM 1053 C GLU A 67 7.862 -3.801 -9.217 1.00 0.00 C ATOM 1054 O GLU A 67 8.215 -4.526 -10.147 1.00 0.00 O ATOM 1055 CB GLU A 67 9.647 -2.792 -7.783 1.00 0.00 C ATOM 1056 CG GLU A 67 9.050 -3.451 -6.551 1.00 0.00 C ATOM 1057 CD GLU A 67 10.047 -3.575 -5.415 1.00 0.00 C ATOM 1058 OE1 GLU A 67 10.593 -2.536 -4.988 1.00 0.00 O ATOM 1059 OE2 GLU A 67 10.281 -4.711 -4.954 1.00 0.00 O ATOM 0 H GLU A 67 7.920 -1.043 -7.577 1.00 0.00 H new ATOM 0 HA GLU A 67 9.149 -2.191 -9.785 1.00 0.00 H new ATOM 0 HB2 GLU A 67 10.437 -3.430 -8.179 1.00 0.00 H new ATOM 0 HB3 GLU A 67 10.113 -1.851 -7.492 1.00 0.00 H new ATOM 0 HG2 GLU A 67 8.191 -2.871 -6.214 1.00 0.00 H new ATOM 0 HG3 GLU A 67 8.682 -4.442 -6.816 1.00 0.00 H new ATOM 1066 N TRP A 68 6.816 -4.073 -8.445 1.00 0.00 N ATOM 1067 CA TRP A 68 6.002 -5.266 -8.652 1.00 0.00 C ATOM 1068 C TRP A 68 5.323 -5.231 -10.017 1.00 0.00 C ATOM 1069 O TRP A 68 5.422 -6.182 -10.794 1.00 0.00 O ATOM 1070 CB TRP A 68 4.951 -5.390 -7.548 1.00 0.00 C ATOM 1071 CG TRP A 68 3.968 -6.497 -7.787 1.00 0.00 C ATOM 1072 CD1 TRP A 68 4.151 -7.825 -7.528 1.00 0.00 C ATOM 1073 CD2 TRP A 68 2.651 -6.370 -8.333 1.00 0.00 C ATOM 1074 NE1 TRP A 68 3.026 -8.532 -7.880 1.00 0.00 N ATOM 1075 CE2 TRP A 68 2.091 -7.662 -8.375 1.00 0.00 C ATOM 1076 CE3 TRP A 68 1.889 -5.290 -8.788 1.00 0.00 C ATOM 1077 CZ2 TRP A 68 0.807 -7.901 -8.856 1.00 0.00 C ATOM 1078 CZ3 TRP A 68 0.614 -5.529 -9.265 1.00 0.00 C ATOM 1079 CH2 TRP A 68 0.084 -6.825 -9.296 1.00 0.00 C ATOM 0 H TRP A 68 6.511 -3.484 -7.670 1.00 0.00 H new ATOM 0 HA TRP A 68 6.659 -6.135 -8.616 1.00 0.00 H new ATOM 0 HB2 TRP A 68 5.453 -5.559 -6.595 1.00 0.00 H new ATOM 0 HB3 TRP A 68 4.412 -4.447 -7.462 1.00 0.00 H new ATOM 0 HD1 TRP A 68 5.048 -8.256 -7.108 1.00 0.00 H new ATOM 0 HE1 TRP A 68 2.907 -9.541 -7.788 1.00 0.00 H new ATOM 0 HE3 TRP A 68 2.289 -4.287 -8.767 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 0.396 -8.899 -8.881 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 0.016 -4.702 -9.620 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -0.916 -6.979 -9.675 1.00 0.00 H new ATOM 1090 N ARG A 69 4.634 -4.132 -10.302 1.00 0.00 N ATOM 1091 CA ARG A 69 3.937 -3.975 -11.573 1.00 0.00 C ATOM 1092 C ARG A 69 4.902 -4.134 -12.745 1.00 0.00 C ATOM 1093 O ARG A 69 4.598 -4.816 -13.723 1.00 0.00 O ATOM 1094 CB ARG A 69 3.257 -2.606 -11.640 1.00 0.00 C ATOM 1095 CG ARG A 69 1.870 -2.583 -11.017 1.00 0.00 C ATOM 1096 CD ARG A 69 1.016 -1.468 -11.597 1.00 0.00 C ATOM 1097 NE ARG A 69 0.337 -1.879 -12.823 1.00 0.00 N ATOM 1098 CZ ARG A 69 -0.490 -1.095 -13.504 1.00 0.00 C ATOM 1099 NH1 ARG A 69 -0.739 0.138 -13.080 1.00 0.00 N ATOM 1100 NH2 ARG A 69 -1.071 -1.540 -14.610 1.00 0.00 N ATOM 0 H ARG A 69 4.543 -3.337 -9.670 1.00 0.00 H new ATOM 0 HA ARG A 69 3.178 -4.754 -11.642 1.00 0.00 H new ATOM 0 HB2 ARG A 69 3.885 -1.873 -11.134 1.00 0.00 H new ATOM 0 HB3 ARG A 69 3.183 -2.297 -12.683 1.00 0.00 H new ATOM 0 HG2 ARG A 69 1.380 -3.542 -11.183 1.00 0.00 H new ATOM 0 HG3 ARG A 69 1.957 -2.452 -9.938 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.276 -1.157 -10.860 1.00 0.00 H new ATOM 0 HD3 ARG A 69 1.643 -0.601 -11.803 1.00 0.00 H new ATOM 0 HE ARG A 69 0.508 -2.821 -13.176 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -0.295 0.484 -12.230 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -1.375 0.739 -13.604 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -0.883 -2.487 -14.939 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -1.706 -0.935 -15.131 1.00 0.00 H new ATOM 1114 N ALA A 70 6.064 -3.498 -12.638 1.00 0.00 N ATOM 1115 CA ALA A 70 7.073 -3.570 -13.688 1.00 0.00 C ATOM 1116 C ALA A 70 7.564 -5.001 -13.880 1.00 0.00 C ATOM 1117 O ALA A 70 7.588 -5.514 -14.998 1.00 0.00 O ATOM 1118 CB ALA A 70 8.239 -2.648 -13.363 1.00 0.00 C ATOM 0 H ALA A 70 6.330 -2.927 -11.835 1.00 0.00 H new ATOM 0 HA ALA A 70 6.615 -3.243 -14.622 1.00 0.00 H new ATOM 0 HB1 ALA A 70 8.985 -2.712 -14.155 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.880 -1.622 -13.284 1.00 0.00 H new ATOM 0 HB3 ALA A 70 8.688 -2.949 -12.417 1.00 0.00 H new ATOM 1124 N ALA A 71 7.958 -5.638 -12.781 1.00 0.00 N ATOM 1125 CA ALA A 71 8.448 -7.011 -12.830 1.00 0.00 C ATOM 1126 C ALA A 71 7.383 -7.956 -13.375 1.00 0.00 C ATOM 1127 O ALA A 71 7.696 -8.932 -14.055 1.00 0.00 O ATOM 1128 CB ALA A 71 8.896 -7.460 -11.446 1.00 0.00 C ATOM 0 H ALA A 71 7.947 -5.226 -11.848 1.00 0.00 H new ATOM 0 HA ALA A 71 9.303 -7.042 -13.506 1.00 0.00 H new ATOM 0 HB1 ALA A 71 9.259 -8.486 -11.496 1.00 0.00 H new ATOM 0 HB2 ALA A 71 9.696 -6.809 -11.093 1.00 0.00 H new ATOM 0 HB3 ALA A 71 8.054 -7.407 -10.756 1.00 0.00 H new ATOM 1134 N GLN A 72 6.123 -7.658 -13.071 1.00 0.00 N ATOM 1135 CA GLN A 72 5.012 -8.483 -13.531 1.00 0.00 C ATOM 1136 C GLN A 72 4.632 -8.134 -14.966 1.00 0.00 C ATOM 1137 O GLN A 72 3.995 -8.926 -15.660 1.00 0.00 O ATOM 1138 CB GLN A 72 3.802 -8.303 -12.613 1.00 0.00 C ATOM 1139 CG GLN A 72 4.016 -8.848 -11.210 1.00 0.00 C ATOM 1140 CD GLN A 72 4.342 -10.328 -11.202 1.00 0.00 C ATOM 1141 OE1 GLN A 72 4.200 -11.013 -12.216 1.00 0.00 O ATOM 1142 NE2 GLN A 72 4.783 -10.831 -10.055 1.00 0.00 N ATOM 0 H GLN A 72 5.847 -6.853 -12.509 1.00 0.00 H new ATOM 0 HA GLN A 72 5.330 -9.525 -13.502 1.00 0.00 H new ATOM 0 HB2 GLN A 72 3.560 -7.242 -12.549 1.00 0.00 H new ATOM 0 HB3 GLN A 72 2.941 -8.800 -13.059 1.00 0.00 H new ATOM 0 HG2 GLN A 72 4.826 -8.299 -10.731 1.00 0.00 H new ATOM 0 HG3 GLN A 72 3.119 -8.674 -10.616 1.00 0.00 H new ATOM 0 HE21 GLN A 72 4.886 -10.227 -9.239 1.00 0.00 H new ATOM 0 HE22 GLN A 72 5.019 -11.821 -9.990 1.00 0.00 H new