USER MOD reduce.3.24.130724 H: found=0, std=0, add=398, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 392 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 36 CYS SG : rot -174:sc= -1.08 USER MOD Set 1.2: A 39 CYS SG : rot 145:sc= 1.08 USER MOD Set 1.3: A 66 CYS SG : rot -18:sc= 0.0741 USER MOD Set 1.4: A 69 CYS SG : rot -24:sc= -0.383 USER MOD Set 1.5: A 70 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 19 CYS SG : rot -104:sc= 0.521 USER MOD Set 2.2: A 22 CYS SG : rot 180:sc= -1.38 USER MOD Set 2.3: A 44 HIS : no HD1:sc= -6.06! C(o=-8!,f=-17!) USER MOD Set 2.4: A 47 CYS SG : rot -161:sc= -1.03 USER MOD Single : A 24 GLN : amide:sc= -0.124 X(o=-0.12,f=-0.31) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0265 K(o=-0.027,f=-2.4) USER MOD Single : A 37 GLN : amide:sc= -1.82 K(o=-1.8,f=-0.33) USER MOD Single : A 40 HIS : no HD1:sc= -2.57! C(o=-2.6!,f=-2.5!) USER MOD Single : A 41 ASN : amide:sc= -0.807 K(o=-0.81,f=-4.9!) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -13.2! C(o=-13!,f=-25!) USER MOD Single : A 48 HIS : no HE2:sc= -6.54 K(o=-6.5,f=-9.6!) USER MOD Single : A 49 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0219) USER MOD Single : A 51 GLN : amide:sc= -0.132 K(o=-0.13,f=-2.1!) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 ASN : amide:sc= -0.0336 X(o=-0.034,f=0) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 186 N LEU A 17 -1.529 15.846 -0.451 1.00 0.00 N ATOM 187 CA LEU A 17 -0.554 14.955 -1.070 1.00 0.00 C ATOM 188 C LEU A 17 0.500 14.514 -0.059 1.00 0.00 C ATOM 189 O LEU A 17 1.605 14.122 -0.430 1.00 0.00 O ATOM 190 CB LEU A 17 0.119 15.648 -2.255 1.00 0.00 C ATOM 191 CG LEU A 17 0.610 17.075 -2.008 1.00 0.00 C ATOM 192 CD1 LEU A 17 1.816 17.384 -2.881 1.00 0.00 C ATOM 193 CD2 LEU A 17 -0.508 18.075 -2.267 1.00 0.00 C ATOM 0 HA LEU A 17 -1.082 14.070 -1.426 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.969 15.042 -2.570 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.585 15.666 -3.087 1.00 0.00 H new ATOM 0 HG LEU A 17 0.912 17.159 -0.964 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.151 18.404 -2.691 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.622 16.688 -2.648 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.541 17.282 -3.931 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.141 19.085 -2.086 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.841 17.989 -3.301 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.344 17.868 -1.599 1.00 0.00 H new ATOM 205 N ALA A 18 0.148 14.579 1.221 1.00 0.00 N ATOM 206 CA ALA A 18 1.061 14.182 2.286 1.00 0.00 C ATOM 207 C ALA A 18 0.601 12.889 2.951 1.00 0.00 C ATOM 208 O ALA A 18 -0.597 12.644 3.091 1.00 0.00 O ATOM 209 CB ALA A 18 1.184 15.294 3.317 1.00 0.00 C ATOM 0 H ALA A 18 -0.763 14.903 1.546 1.00 0.00 H new ATOM 0 HA ALA A 18 2.041 14.002 1.843 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.869 14.984 4.106 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.567 16.194 2.837 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.204 15.501 3.747 1.00 0.00 H new ATOM 215 N CYS A 19 1.561 12.065 3.358 1.00 0.00 N ATOM 216 CA CYS A 19 1.255 10.796 4.007 1.00 0.00 C ATOM 217 C CYS A 19 0.552 11.024 5.343 1.00 0.00 C ATOM 218 O CYS A 19 0.300 12.162 5.738 1.00 0.00 O ATOM 219 CB CYS A 19 2.536 9.988 4.224 1.00 0.00 C ATOM 220 SG CYS A 19 3.393 10.358 5.788 1.00 0.00 S ATOM 0 H CYS A 19 2.558 12.254 3.250 1.00 0.00 H new ATOM 0 HA CYS A 19 0.586 10.235 3.355 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.292 8.926 4.199 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.218 10.178 3.395 1.00 0.00 H new ATOM 0 HG CYS A 19 4.440 11.089 5.546 1.00 0.00 H new ATOM 225 N VAL A 20 0.239 9.933 6.034 1.00 0.00 N ATOM 226 CA VAL A 20 -0.433 10.012 7.325 1.00 0.00 C ATOM 227 C VAL A 20 0.531 9.707 8.466 1.00 0.00 C ATOM 228 O VAL A 20 0.253 10.011 9.626 1.00 0.00 O ATOM 229 CB VAL A 20 -1.623 9.038 7.399 1.00 0.00 C ATOM 230 CG1 VAL A 20 -1.284 7.726 6.707 1.00 0.00 C ATOM 231 CG2 VAL A 20 -2.026 8.798 8.847 1.00 0.00 C ATOM 0 H VAL A 20 0.440 8.983 5.721 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.802 11.033 7.428 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.470 9.487 6.880 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.137 7.051 6.770 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.049 7.917 5.660 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.423 7.269 7.195 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.869 8.107 8.880 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.185 8.371 9.393 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.314 9.744 9.306 1.00 0.00 H new ATOM 241 N VAL A 21 1.667 9.106 8.129 1.00 0.00 N ATOM 242 CA VAL A 21 2.675 8.761 9.125 1.00 0.00 C ATOM 243 C VAL A 21 3.330 10.012 9.700 1.00 0.00 C ATOM 244 O VAL A 21 3.045 10.412 10.829 1.00 0.00 O ATOM 245 CB VAL A 21 3.765 7.851 8.528 1.00 0.00 C ATOM 246 CG1 VAL A 21 4.835 7.549 9.566 1.00 0.00 C ATOM 247 CG2 VAL A 21 3.153 6.567 7.992 1.00 0.00 C ATOM 0 H VAL A 21 1.913 8.848 7.173 1.00 0.00 H new ATOM 0 HA VAL A 21 2.162 8.224 9.923 1.00 0.00 H new ATOM 0 HB VAL A 21 4.236 8.375 7.697 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.597 6.905 9.127 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.294 8.481 9.897 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.382 7.045 10.420 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.938 5.937 7.574 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.654 6.036 8.802 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.428 6.807 7.214 1.00 0.00 H new ATOM 257 N CYS A 22 4.209 10.626 8.915 1.00 0.00 N ATOM 258 CA CYS A 22 4.905 11.833 9.345 1.00 0.00 C ATOM 259 C CYS A 22 4.125 13.082 8.948 1.00 0.00 C ATOM 260 O CYS A 22 4.429 14.186 9.400 1.00 0.00 O ATOM 261 CB CYS A 22 6.309 11.880 8.738 1.00 0.00 C ATOM 262 SG CYS A 22 6.331 12.176 6.940 1.00 0.00 S ATOM 0 H CYS A 22 4.456 10.308 7.978 1.00 0.00 H new ATOM 0 HA CYS A 22 4.986 11.808 10.432 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.881 12.666 9.232 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.815 10.938 8.947 1.00 0.00 H new ATOM 0 HG CYS A 22 7.561 12.201 6.519 1.00 0.00 H new ATOM 267 N ARG A 23 3.117 12.899 8.102 1.00 0.00 N ATOM 268 CA ARG A 23 2.293 14.011 7.643 1.00 0.00 C ATOM 269 C ARG A 23 3.127 15.018 6.857 1.00 0.00 C ATOM 270 O ARG A 23 3.127 16.211 7.162 1.00 0.00 O ATOM 271 CB ARG A 23 1.626 14.704 8.833 1.00 0.00 C ATOM 272 CG ARG A 23 0.615 13.831 9.558 1.00 0.00 C ATOM 273 CD ARG A 23 -0.776 13.976 8.960 1.00 0.00 C ATOM 274 NE ARG A 23 -1.763 13.163 9.666 1.00 0.00 N ATOM 275 CZ ARG A 23 -3.072 13.254 9.461 1.00 0.00 C ATOM 276 NH1 ARG A 23 -3.550 14.118 8.576 1.00 0.00 N ATOM 277 NH2 ARG A 23 -3.907 12.479 10.142 1.00 0.00 N ATOM 0 H ARG A 23 2.851 11.991 7.720 1.00 0.00 H new ATOM 0 HA ARG A 23 1.522 13.611 6.984 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.396 15.016 9.539 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.128 15.608 8.483 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.928 12.788 9.505 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.589 14.102 10.613 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.078 15.023 8.994 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.751 13.685 7.910 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.429 12.488 10.354 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.912 14.715 8.050 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.556 14.185 8.421 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.544 11.813 10.824 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.912 12.550 9.984 1.00 0.00 H new ATOM 291 N GLN A 24 3.838 14.529 5.846 1.00 0.00 N ATOM 292 CA GLN A 24 4.677 15.387 5.018 1.00 0.00 C ATOM 293 C GLN A 24 4.424 15.129 3.536 1.00 0.00 C ATOM 294 O GLN A 24 3.770 14.154 3.169 1.00 0.00 O ATOM 295 CB GLN A 24 6.154 15.157 5.342 1.00 0.00 C ATOM 296 CG GLN A 24 6.536 15.558 6.758 1.00 0.00 C ATOM 297 CD GLN A 24 6.354 17.042 7.013 1.00 0.00 C ATOM 298 OE1 GLN A 24 5.517 17.446 7.821 1.00 0.00 O ATOM 299 NE2 GLN A 24 7.138 17.862 6.323 1.00 0.00 N ATOM 0 H GLN A 24 3.850 13.544 5.581 1.00 0.00 H new ATOM 0 HA GLN A 24 4.421 16.424 5.237 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.390 14.103 5.196 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.764 15.721 4.636 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.930 14.994 7.467 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.576 15.287 6.941 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.818 17.483 5.664 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.060 18.871 6.452 1.00 0.00 H new ATOM 308 N MET A 25 4.947 16.010 2.689 1.00 0.00 N ATOM 309 CA MET A 25 4.777 15.877 1.247 1.00 0.00 C ATOM 310 C MET A 25 6.106 15.555 0.571 1.00 0.00 C ATOM 311 O MET A 25 6.138 15.074 -0.563 1.00 0.00 O ATOM 312 CB MET A 25 4.191 17.162 0.660 1.00 0.00 C ATOM 313 CG MET A 25 2.927 17.630 1.361 1.00 0.00 C ATOM 314 SD MET A 25 2.564 19.369 1.054 1.00 0.00 S ATOM 315 CE MET A 25 3.098 20.104 2.598 1.00 0.00 C ATOM 0 H MET A 25 5.492 16.823 2.976 1.00 0.00 H new ATOM 0 HA MET A 25 4.086 15.054 1.062 1.00 0.00 H new ATOM 0 HB2 MET A 25 4.941 17.951 0.715 1.00 0.00 H new ATOM 0 HB3 MET A 25 3.973 17.003 -0.396 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.085 17.023 1.027 1.00 0.00 H new ATOM 0 HG3 MET A 25 3.031 17.469 2.434 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.937 21.181 2.563 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.525 19.678 3.421 1.00 0.00 H new ATOM 0 HE3 MET A 25 4.158 19.900 2.750 1.00 0.00 H new ATOM 325 N THR A 26 7.203 15.822 1.274 1.00 0.00 N ATOM 326 CA THR A 26 8.534 15.562 0.741 1.00 0.00 C ATOM 327 C THR A 26 8.644 14.139 0.206 1.00 0.00 C ATOM 328 O THR A 26 8.009 13.220 0.724 1.00 0.00 O ATOM 329 CB THR A 26 9.620 15.782 1.811 1.00 0.00 C ATOM 330 OG1 THR A 26 10.919 15.705 1.214 1.00 0.00 O ATOM 331 CG2 THR A 26 9.505 14.746 2.920 1.00 0.00 C ATOM 0 H THR A 26 7.195 16.218 2.214 1.00 0.00 H new ATOM 0 HA THR A 26 8.691 16.267 -0.076 1.00 0.00 H new ATOM 0 HB THR A 26 9.477 16.772 2.243 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.604 15.848 1.901 1.00 0.00 H new ATOM 0 HG21 THR A 26 10.282 14.921 3.664 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.526 14.826 3.392 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.624 13.748 2.499 1.00 0.00 H new ATOM 339 N VAL A 27 9.455 13.963 -0.833 1.00 0.00 N ATOM 340 CA VAL A 27 9.649 12.650 -1.437 1.00 0.00 C ATOM 341 C VAL A 27 11.009 12.555 -2.118 1.00 0.00 C ATOM 342 O VAL A 27 11.821 13.477 -2.039 1.00 0.00 O ATOM 343 CB VAL A 27 8.548 12.337 -2.467 1.00 0.00 C ATOM 344 CG1 VAL A 27 7.215 12.107 -1.771 1.00 0.00 C ATOM 345 CG2 VAL A 27 8.439 13.461 -3.487 1.00 0.00 C ATOM 0 H VAL A 27 9.988 14.713 -1.274 1.00 0.00 H new ATOM 0 HA VAL A 27 9.598 11.919 -0.630 1.00 0.00 H new ATOM 0 HB VAL A 27 8.817 11.422 -2.995 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.449 11.887 -2.515 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.304 11.266 -1.083 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.935 13.002 -1.216 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.656 13.224 -4.208 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.193 14.392 -2.977 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.390 13.573 -4.008 1.00 0.00 H new ATOM 355 N ALA A 28 11.252 11.433 -2.789 1.00 0.00 N ATOM 356 CA ALA A 28 12.514 11.219 -3.487 1.00 0.00 C ATOM 357 C ALA A 28 12.305 10.402 -4.758 1.00 0.00 C ATOM 358 O ALA A 28 11.440 9.528 -4.811 1.00 0.00 O ATOM 359 CB ALA A 28 13.513 10.527 -2.571 1.00 0.00 C ATOM 0 H ALA A 28 10.592 10.659 -2.864 1.00 0.00 H new ATOM 0 HA ALA A 28 12.913 12.192 -3.772 1.00 0.00 H new ATOM 0 HB1 ALA A 28 14.451 10.373 -3.105 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.693 11.148 -1.693 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.112 9.563 -2.257 1.00 0.00 H new ATOM 397 N GLN A 32 8.670 7.536 -3.111 1.00 0.00 N ATOM 398 CA GLN A 32 7.556 8.436 -3.381 1.00 0.00 C ATOM 399 C GLN A 32 6.397 8.170 -2.426 1.00 0.00 C ATOM 400 O GLN A 32 6.513 7.364 -1.502 1.00 0.00 O ATOM 401 CB GLN A 32 7.086 8.281 -4.828 1.00 0.00 C ATOM 402 CG GLN A 32 8.120 8.717 -5.854 1.00 0.00 C ATOM 403 CD GLN A 32 8.133 10.218 -6.067 1.00 0.00 C ATOM 404 OE1 GLN A 32 7.493 10.967 -5.329 1.00 0.00 O ATOM 405 NE2 GLN A 32 8.865 10.666 -7.081 1.00 0.00 N ATOM 0 HA GLN A 32 7.902 9.458 -3.227 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.826 7.238 -5.007 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.177 8.865 -4.970 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.108 8.391 -5.529 1.00 0.00 H new ATOM 0 HG3 GLN A 32 7.917 8.221 -6.803 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.380 10.009 -7.668 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.912 11.667 -7.273 1.00 0.00 H new ATOM 414 N LEU A 33 5.281 8.853 -2.654 1.00 0.00 N ATOM 415 CA LEU A 33 4.100 8.691 -1.813 1.00 0.00 C ATOM 416 C LEU A 33 3.132 7.681 -2.423 1.00 0.00 C ATOM 417 O LEU A 33 3.177 7.408 -3.622 1.00 0.00 O ATOM 418 CB LEU A 33 3.397 10.036 -1.622 1.00 0.00 C ATOM 419 CG LEU A 33 3.886 10.888 -0.450 1.00 0.00 C ATOM 420 CD1 LEU A 33 3.596 12.359 -0.702 1.00 0.00 C ATOM 421 CD2 LEU A 33 3.240 10.430 0.849 1.00 0.00 C ATOM 0 H LEU A 33 5.169 9.524 -3.414 1.00 0.00 H new ATOM 0 HA LEU A 33 4.424 8.316 -0.842 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.509 10.615 -2.538 1.00 0.00 H new ATOM 0 HB3 LEU A 33 2.331 9.851 -1.491 1.00 0.00 H new ATOM 0 HG LEU A 33 4.965 10.762 -0.360 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.951 12.950 0.143 1.00 0.00 H new ATOM 0 HD12 LEU A 33 4.107 12.680 -1.610 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.522 12.503 -0.820 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.600 11.048 1.672 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.157 10.525 0.770 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.500 9.388 1.037 1.00 0.00 H new ATOM 433 N VAL A 34 2.256 7.130 -1.588 1.00 0.00 N ATOM 434 CA VAL A 34 1.275 6.153 -2.045 1.00 0.00 C ATOM 435 C VAL A 34 -0.089 6.408 -1.414 1.00 0.00 C ATOM 436 O VAL A 34 -0.186 7.013 -0.347 1.00 0.00 O ATOM 437 CB VAL A 34 1.720 4.716 -1.717 1.00 0.00 C ATOM 438 CG1 VAL A 34 0.747 3.707 -2.308 1.00 0.00 C ATOM 439 CG2 VAL A 34 3.132 4.466 -2.225 1.00 0.00 C ATOM 0 H VAL A 34 2.206 7.344 -0.592 1.00 0.00 H new ATOM 0 HA VAL A 34 1.198 6.263 -3.127 1.00 0.00 H new ATOM 0 HB VAL A 34 1.721 4.594 -0.634 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.078 2.697 -2.066 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.247 3.873 -1.892 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.711 3.827 -3.391 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.430 3.445 -1.984 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.160 4.607 -3.305 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.819 5.166 -1.750 1.00 0.00 H new ATOM 449 N GLU A 35 -1.140 5.940 -2.080 1.00 0.00 N ATOM 450 CA GLU A 35 -2.499 6.118 -1.583 1.00 0.00 C ATOM 451 C GLU A 35 -3.243 4.786 -1.544 1.00 0.00 C ATOM 452 O GLU A 35 -3.240 4.031 -2.517 1.00 0.00 O ATOM 453 CB GLU A 35 -3.261 7.114 -2.461 1.00 0.00 C ATOM 454 CG GLU A 35 -4.615 7.511 -1.897 1.00 0.00 C ATOM 455 CD GLU A 35 -5.577 7.984 -2.969 1.00 0.00 C ATOM 456 OE1 GLU A 35 -6.302 7.138 -3.532 1.00 0.00 O ATOM 457 OE2 GLU A 35 -5.605 9.202 -3.245 1.00 0.00 O ATOM 0 H GLU A 35 -1.076 5.435 -2.964 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.438 6.511 -0.568 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -2.654 8.010 -2.590 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.402 6.679 -3.450 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -5.050 6.660 -1.373 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.480 8.303 -1.160 1.00 0.00 H new ATOM 464 N CYS A 36 -3.879 4.503 -0.413 1.00 0.00 N ATOM 465 CA CYS A 36 -4.626 3.263 -0.244 1.00 0.00 C ATOM 466 C CYS A 36 -5.957 3.324 -0.988 1.00 0.00 C ATOM 467 O CYS A 36 -6.420 4.401 -1.364 1.00 0.00 O ATOM 468 CB CYS A 36 -4.871 2.988 1.241 1.00 0.00 C ATOM 469 SG CYS A 36 -5.819 1.467 1.569 1.00 0.00 S ATOM 0 H CYS A 36 -3.892 5.117 0.402 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.032 2.451 -0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.910 2.921 1.751 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.403 3.835 1.674 1.00 0.00 H new ATOM 0 HG CYS A 36 -6.082 1.385 2.839 1.00 0.00 H new ATOM 474 N GLN A 37 -6.567 2.162 -1.196 1.00 0.00 N ATOM 475 CA GLN A 37 -7.844 2.084 -1.895 1.00 0.00 C ATOM 476 C GLN A 37 -8.999 1.956 -0.906 1.00 0.00 C ATOM 477 O GLN A 37 -10.084 2.489 -1.134 1.00 0.00 O ATOM 478 CB GLN A 37 -7.850 0.897 -2.860 1.00 0.00 C ATOM 479 CG GLN A 37 -6.783 0.986 -3.939 1.00 0.00 C ATOM 480 CD GLN A 37 -6.699 2.364 -4.565 1.00 0.00 C ATOM 481 OE1 GLN A 37 -7.384 2.656 -5.546 1.00 0.00 O ATOM 482 NE2 GLN A 37 -5.857 3.221 -3.999 1.00 0.00 N ATOM 0 H GLN A 37 -6.198 1.262 -0.890 1.00 0.00 H new ATOM 0 HA GLN A 37 -7.976 3.005 -2.463 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.706 -0.023 -2.293 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.829 0.829 -3.334 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -5.815 0.727 -3.510 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.995 0.251 -4.715 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.309 2.937 -3.187 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.759 4.164 -4.376 1.00 0.00 H new ATOM 491 N GLU A 38 -8.756 1.245 0.191 1.00 0.00 N ATOM 492 CA GLU A 38 -9.777 1.047 1.213 1.00 0.00 C ATOM 493 C GLU A 38 -9.879 2.267 2.124 1.00 0.00 C ATOM 494 O GLU A 38 -10.889 2.972 2.125 1.00 0.00 O ATOM 495 CB GLU A 38 -9.463 -0.199 2.044 1.00 0.00 C ATOM 496 CG GLU A 38 -10.691 -0.840 2.667 1.00 0.00 C ATOM 497 CD GLU A 38 -11.573 0.163 3.384 1.00 0.00 C ATOM 498 OE1 GLU A 38 -11.025 1.047 4.076 1.00 0.00 O ATOM 499 OE2 GLU A 38 -12.811 0.066 3.254 1.00 0.00 O ATOM 0 H GLU A 38 -7.862 0.797 0.394 1.00 0.00 H new ATOM 0 HA GLU A 38 -10.735 0.909 0.711 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.963 -0.932 1.410 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.763 0.069 2.835 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -11.271 -1.337 1.889 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -10.376 -1.610 3.371 1.00 0.00 H new ATOM 506 N CYS A 39 -8.827 2.510 2.898 1.00 0.00 N ATOM 507 CA CYS A 39 -8.797 3.643 3.815 1.00 0.00 C ATOM 508 C CYS A 39 -8.598 4.952 3.055 1.00 0.00 C ATOM 509 O CYS A 39 -8.992 6.020 3.524 1.00 0.00 O ATOM 510 CB CYS A 39 -7.680 3.463 4.844 1.00 0.00 C ATOM 511 SG CYS A 39 -7.342 1.727 5.280 1.00 0.00 S ATOM 0 H CYS A 39 -7.983 1.937 2.908 1.00 0.00 H new ATOM 0 HA CYS A 39 -9.755 3.686 4.333 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.767 3.913 4.455 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.944 4.009 5.750 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.069 1.574 5.496 1.00 0.00 H new ATOM 516 N HIS A 40 -7.984 4.860 1.880 1.00 0.00 N ATOM 517 CA HIS A 40 -7.733 6.036 1.055 1.00 0.00 C ATOM 518 C HIS A 40 -6.803 7.012 1.768 1.00 0.00 C ATOM 519 O HIS A 40 -6.976 8.227 1.679 1.00 0.00 O ATOM 520 CB HIS A 40 -9.050 6.730 0.706 1.00 0.00 C ATOM 521 CG HIS A 40 -9.775 6.099 -0.443 1.00 0.00 C ATOM 522 ND1 HIS A 40 -9.684 6.564 -1.738 1.00 0.00 N ATOM 523 CD2 HIS A 40 -10.604 5.030 -0.486 1.00 0.00 C ATOM 524 CE1 HIS A 40 -10.428 5.810 -2.527 1.00 0.00 C ATOM 525 NE2 HIS A 40 -10.997 4.872 -1.792 1.00 0.00 N ATOM 0 H HIS A 40 -7.651 3.984 1.478 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.249 5.708 0.135 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -9.698 6.722 1.582 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -8.849 7.774 0.468 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -10.901 4.416 0.351 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -10.550 5.939 -3.592 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -11.626 4.148 -2.138 1.00 0.00 H new ATOM 534 N ASN A 41 -5.818 6.472 2.478 1.00 0.00 N ATOM 535 CA ASN A 41 -4.861 7.296 3.208 1.00 0.00 C ATOM 536 C ASN A 41 -3.506 7.308 2.506 1.00 0.00 C ATOM 537 O ASN A 41 -3.125 6.337 1.851 1.00 0.00 O ATOM 538 CB ASN A 41 -4.702 6.781 4.640 1.00 0.00 C ATOM 539 CG ASN A 41 -5.962 6.963 5.463 1.00 0.00 C ATOM 540 OD1 ASN A 41 -7.041 6.516 5.074 1.00 0.00 O ATOM 541 ND2 ASN A 41 -5.831 7.622 6.608 1.00 0.00 N ATOM 0 H ASN A 41 -5.661 5.468 2.564 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.244 8.316 3.236 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.437 5.724 4.616 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.877 7.306 5.122 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.644 7.775 7.204 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.917 7.975 6.891 1.00 0.00 H new ATOM 548 N LEU A 42 -2.783 8.413 2.648 1.00 0.00 N ATOM 549 CA LEU A 42 -1.469 8.552 2.029 1.00 0.00 C ATOM 550 C LEU A 42 -0.382 7.955 2.917 1.00 0.00 C ATOM 551 O LEU A 42 -0.288 8.278 4.102 1.00 0.00 O ATOM 552 CB LEU A 42 -1.166 10.026 1.754 1.00 0.00 C ATOM 553 CG LEU A 42 -1.982 10.682 0.640 1.00 0.00 C ATOM 554 CD1 LEU A 42 -1.626 12.155 0.514 1.00 0.00 C ATOM 555 CD2 LEU A 42 -1.756 9.962 -0.681 1.00 0.00 C ATOM 0 H LEU A 42 -3.084 9.226 3.186 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.481 8.007 1.085 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.328 10.587 2.674 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.109 10.119 1.506 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.039 10.606 0.897 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.217 12.605 -0.284 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.840 12.663 1.455 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.566 12.254 0.281 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.345 10.442 -1.463 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.699 10.007 -0.944 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.062 8.920 -0.585 1.00 0.00 H new ATOM 567 N TYR A 43 0.437 7.085 2.337 1.00 0.00 N ATOM 568 CA TYR A 43 1.517 6.442 3.076 1.00 0.00 C ATOM 569 C TYR A 43 2.818 6.479 2.281 1.00 0.00 C ATOM 570 O TYR A 43 2.935 5.848 1.229 1.00 0.00 O ATOM 571 CB TYR A 43 1.148 4.995 3.405 1.00 0.00 C ATOM 572 CG TYR A 43 0.299 4.854 4.648 1.00 0.00 C ATOM 573 CD1 TYR A 43 0.883 4.759 5.905 1.00 0.00 C ATOM 574 CD2 TYR A 43 -1.087 4.814 4.566 1.00 0.00 C ATOM 575 CE1 TYR A 43 0.112 4.630 7.044 1.00 0.00 C ATOM 576 CE2 TYR A 43 -1.867 4.686 5.699 1.00 0.00 C ATOM 577 CZ TYR A 43 -1.263 4.594 6.935 1.00 0.00 C ATOM 578 OH TYR A 43 -2.036 4.465 8.066 1.00 0.00 O ATOM 0 H TYR A 43 0.374 6.809 1.357 1.00 0.00 H new ATOM 0 HA TYR A 43 1.664 6.992 4.005 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.613 4.564 2.559 1.00 0.00 H new ATOM 0 HB3 TYR A 43 2.062 4.416 3.532 1.00 0.00 H new ATOM 0 HD1 TYR A 43 1.959 4.786 5.993 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.563 4.884 3.599 1.00 0.00 H new ATOM 0 HE1 TYR A 43 0.582 4.558 8.013 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.944 4.658 5.617 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.983 4.457 7.816 1.00 0.00 H new ATOM 588 N HIS A 44 3.795 7.222 2.790 1.00 0.00 N ATOM 589 CA HIS A 44 5.090 7.342 2.129 1.00 0.00 C ATOM 590 C HIS A 44 5.722 5.969 1.921 1.00 0.00 C ATOM 591 O HIS A 44 5.870 5.195 2.866 1.00 0.00 O ATOM 592 CB HIS A 44 6.026 8.228 2.951 1.00 0.00 C ATOM 593 CG HIS A 44 6.044 9.657 2.504 1.00 0.00 C ATOM 594 ND1 HIS A 44 5.598 10.698 3.291 1.00 0.00 N ATOM 595 CD2 HIS A 44 6.458 10.217 1.343 1.00 0.00 C ATOM 596 CE1 HIS A 44 5.736 11.835 2.634 1.00 0.00 C ATOM 597 NE2 HIS A 44 6.256 11.571 1.449 1.00 0.00 N ATOM 0 H HIS A 44 3.715 7.751 3.659 1.00 0.00 H new ATOM 0 HA HIS A 44 4.931 7.802 1.153 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.725 8.187 3.998 1.00 0.00 H new ATOM 0 HB3 HIS A 44 7.037 7.825 2.894 1.00 0.00 H new ATOM 0 HD2 HIS A 44 6.870 9.696 0.492 1.00 0.00 H new ATOM 0 HE1 HIS A 44 5.469 12.814 3.003 1.00 0.00 H new ATOM 0 HE2 HIS A 44 6.472 12.261 0.729 1.00 0.00 H new ATOM 605 N GLN A 45 6.092 5.675 0.678 1.00 0.00 N ATOM 606 CA GLN A 45 6.706 4.395 0.347 1.00 0.00 C ATOM 607 C GLN A 45 7.624 3.925 1.471 1.00 0.00 C ATOM 608 O GLN A 45 7.811 2.725 1.672 1.00 0.00 O ATOM 609 CB GLN A 45 7.495 4.506 -0.958 1.00 0.00 C ATOM 610 CG GLN A 45 6.642 4.318 -2.203 1.00 0.00 C ATOM 611 CD GLN A 45 7.436 3.786 -3.379 1.00 0.00 C ATOM 612 OE1 GLN A 45 7.851 2.627 -3.390 1.00 0.00 O ATOM 613 NE2 GLN A 45 7.652 4.633 -4.379 1.00 0.00 N ATOM 0 H GLN A 45 5.977 6.306 -0.115 1.00 0.00 H new ATOM 0 HA GLN A 45 5.910 3.661 0.221 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.975 5.484 -1.001 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.290 3.761 -0.957 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.826 3.631 -1.979 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.190 5.271 -2.476 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.290 5.585 -4.328 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.180 4.331 -5.198 1.00 0.00 H new ATOM 622 N ASP A 46 8.194 4.878 2.200 1.00 0.00 N ATOM 623 CA ASP A 46 9.092 4.561 3.305 1.00 0.00 C ATOM 624 C ASP A 46 8.327 4.487 4.623 1.00 0.00 C ATOM 625 O ASP A 46 8.230 3.424 5.237 1.00 0.00 O ATOM 626 CB ASP A 46 10.202 5.609 3.404 1.00 0.00 C ATOM 627 CG ASP A 46 10.756 5.734 4.809 1.00 0.00 C ATOM 628 OD1 ASP A 46 10.738 4.726 5.547 1.00 0.00 O ATOM 629 OD2 ASP A 46 11.209 6.840 5.171 1.00 0.00 O ATOM 0 H ASP A 46 8.050 5.876 2.046 1.00 0.00 H new ATOM 0 HA ASP A 46 9.539 3.586 3.110 1.00 0.00 H new ATOM 0 HB2 ASP A 46 11.009 5.345 2.721 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.815 6.576 3.082 1.00 0.00 H new ATOM 634 N CYS A 47 7.787 5.622 5.052 1.00 0.00 N ATOM 635 CA CYS A 47 7.032 5.687 6.298 1.00 0.00 C ATOM 636 C CYS A 47 6.245 4.399 6.525 1.00 0.00 C ATOM 637 O CYS A 47 6.148 3.908 7.650 1.00 0.00 O ATOM 638 CB CYS A 47 6.078 6.883 6.279 1.00 0.00 C ATOM 639 SG CYS A 47 6.914 8.501 6.328 1.00 0.00 S ATOM 0 H CYS A 47 7.858 6.510 4.555 1.00 0.00 H new ATOM 0 HA CYS A 47 7.741 5.809 7.117 1.00 0.00 H new ATOM 0 HB2 CYS A 47 5.464 6.830 5.380 1.00 0.00 H new ATOM 0 HB3 CYS A 47 5.402 6.809 7.131 1.00 0.00 H new ATOM 0 HG CYS A 47 6.070 9.414 6.707 1.00 0.00 H new ATOM 644 N HIS A 48 5.686 3.856 5.448 1.00 0.00 N ATOM 645 CA HIS A 48 4.909 2.624 5.529 1.00 0.00 C ATOM 646 C HIS A 48 5.769 1.471 6.038 1.00 0.00 C ATOM 647 O HIS A 48 6.996 1.511 5.949 1.00 0.00 O ATOM 648 CB HIS A 48 4.324 2.274 4.161 1.00 0.00 C ATOM 649 CG HIS A 48 3.021 1.540 4.236 1.00 0.00 C ATOM 650 ND1 HIS A 48 2.752 0.407 3.498 1.00 0.00 N ATOM 651 CD2 HIS A 48 1.909 1.783 4.969 1.00 0.00 C ATOM 652 CE1 HIS A 48 1.531 -0.015 3.773 1.00 0.00 C ATOM 653 NE2 HIS A 48 0.998 0.802 4.663 1.00 0.00 N ATOM 0 H HIS A 48 5.757 4.249 4.510 1.00 0.00 H new ATOM 0 HA HIS A 48 4.093 2.784 6.234 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.182 3.192 3.590 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.043 1.666 3.613 1.00 0.00 H new ATOM 0 HD1 HIS A 48 3.395 -0.036 2.842 1.00 0.00 H new ATOM 0 HD2 HIS A 48 1.765 2.597 5.665 1.00 0.00 H new ATOM 0 HE1 HIS A 48 1.050 -0.881 3.343 1.00 0.00 H new ATOM 662 N LYS A 49 5.117 0.445 6.574 1.00 0.00 N ATOM 663 CA LYS A 49 5.821 -0.720 7.097 1.00 0.00 C ATOM 664 C LYS A 49 6.574 -1.445 5.987 1.00 0.00 C ATOM 665 O LYS A 49 7.805 -1.463 5.948 1.00 0.00 O ATOM 666 CB LYS A 49 4.834 -1.679 7.768 1.00 0.00 C ATOM 667 CG LYS A 49 4.740 -1.499 9.273 1.00 0.00 C ATOM 668 CD LYS A 49 6.019 -1.935 9.968 1.00 0.00 C ATOM 669 CE LYS A 49 6.121 -3.451 10.047 1.00 0.00 C ATOM 670 NZ LYS A 49 5.233 -4.012 11.102 1.00 0.00 N ATOM 0 H LYS A 49 4.102 0.397 6.658 1.00 0.00 H new ATOM 0 HA LYS A 49 6.544 -0.375 7.836 1.00 0.00 H new ATOM 0 HB2 LYS A 49 3.846 -1.535 7.331 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.132 -2.705 7.551 1.00 0.00 H new ATOM 0 HG2 LYS A 49 4.538 -0.453 9.503 1.00 0.00 H new ATOM 0 HG3 LYS A 49 3.900 -2.078 9.658 1.00 0.00 H new ATOM 0 HD2 LYS A 49 6.880 -1.539 9.430 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.050 -1.514 10.973 1.00 0.00 H new ATOM 0 HE2 LYS A 49 5.857 -3.884 9.082 1.00 0.00 H new ATOM 0 HE3 LYS A 49 7.153 -3.735 10.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 5.417 -5.030 11.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 5.421 -3.532 12.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 4.239 -3.866 10.833 1.00 0.00 H new ATOM 684 N PRO A 50 5.821 -2.056 5.060 1.00 0.00 N ATOM 685 CA PRO A 50 6.398 -2.791 3.931 1.00 0.00 C ATOM 686 C PRO A 50 7.067 -1.868 2.919 1.00 0.00 C ATOM 687 O PRO A 50 6.397 -1.101 2.227 1.00 0.00 O ATOM 688 CB PRO A 50 5.185 -3.484 3.303 1.00 0.00 C ATOM 689 CG PRO A 50 4.023 -2.635 3.686 1.00 0.00 C ATOM 690 CD PRO A 50 4.349 -2.075 5.044 1.00 0.00 C ATOM 0 HA PRO A 50 7.182 -3.478 4.250 1.00 0.00 H new ATOM 0 HB2 PRO A 50 5.285 -3.552 2.220 1.00 0.00 H new ATOM 0 HB3 PRO A 50 5.072 -4.501 3.678 1.00 0.00 H new ATOM 0 HG2 PRO A 50 3.868 -1.836 2.961 1.00 0.00 H new ATOM 0 HG3 PRO A 50 3.104 -3.221 3.716 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.933 -1.077 5.178 1.00 0.00 H new ATOM 0 HD3 PRO A 50 3.946 -2.698 5.843 1.00 0.00 H new ATOM 698 N GLN A 51 8.391 -1.947 2.837 1.00 0.00 N ATOM 699 CA GLN A 51 9.150 -1.118 1.909 1.00 0.00 C ATOM 700 C GLN A 51 8.519 -1.137 0.520 1.00 0.00 C ATOM 701 O GLN A 51 8.695 -2.089 -0.240 1.00 0.00 O ATOM 702 CB GLN A 51 10.600 -1.599 1.829 1.00 0.00 C ATOM 703 CG GLN A 51 11.515 -0.946 2.853 1.00 0.00 C ATOM 704 CD GLN A 51 12.713 -1.807 3.198 1.00 0.00 C ATOM 705 OE1 GLN A 51 12.775 -2.981 2.831 1.00 0.00 O ATOM 706 NE2 GLN A 51 13.675 -1.228 3.907 1.00 0.00 N ATOM 0 H GLN A 51 8.960 -2.577 3.402 1.00 0.00 H new ATOM 0 HA GLN A 51 9.135 -0.094 2.282 1.00 0.00 H new ATOM 0 HB2 GLN A 51 10.624 -2.680 1.970 1.00 0.00 H new ATOM 0 HB3 GLN A 51 10.986 -1.399 0.829 1.00 0.00 H new ATOM 0 HG2 GLN A 51 11.861 0.013 2.466 1.00 0.00 H new ATOM 0 HG3 GLN A 51 10.948 -0.738 3.761 1.00 0.00 H new ATOM 0 HE21 GLN A 51 13.583 -0.252 4.190 1.00 0.00 H new ATOM 0 HE22 GLN A 51 14.506 -1.759 4.168 1.00 0.00 H new ATOM 715 N VAL A 52 7.782 -0.079 0.196 1.00 0.00 N ATOM 716 CA VAL A 52 7.125 0.026 -1.101 1.00 0.00 C ATOM 717 C VAL A 52 8.123 0.388 -2.195 1.00 0.00 C ATOM 718 O VAL A 52 9.100 1.096 -1.950 1.00 0.00 O ATOM 719 CB VAL A 52 6.001 1.079 -1.077 1.00 0.00 C ATOM 720 CG1 VAL A 52 5.290 1.132 -2.421 1.00 0.00 C ATOM 721 CG2 VAL A 52 5.018 0.783 0.045 1.00 0.00 C ATOM 0 H VAL A 52 7.625 0.717 0.814 1.00 0.00 H new ATOM 0 HA VAL A 52 6.693 -0.951 -1.317 1.00 0.00 H new ATOM 0 HB VAL A 52 6.446 2.056 -0.890 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.499 1.881 -2.385 1.00 0.00 H new ATOM 0 HG12 VAL A 52 6.005 1.396 -3.201 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.856 0.157 -2.642 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.231 1.537 0.047 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.577 -0.202 -0.108 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.541 0.802 1.001 1.00 0.00 H new ATOM 731 N THR A 53 7.870 -0.102 -3.405 1.00 0.00 N ATOM 732 CA THR A 53 8.747 0.169 -4.537 1.00 0.00 C ATOM 733 C THR A 53 8.113 1.172 -5.495 1.00 0.00 C ATOM 734 O THR A 53 6.951 1.545 -5.339 1.00 0.00 O ATOM 735 CB THR A 53 9.081 -1.121 -5.310 1.00 0.00 C ATOM 736 OG1 THR A 53 7.874 -1.803 -5.671 1.00 0.00 O ATOM 737 CG2 THR A 53 9.958 -2.040 -4.474 1.00 0.00 C ATOM 0 H THR A 53 7.065 -0.688 -3.626 1.00 0.00 H new ATOM 0 HA THR A 53 9.667 0.589 -4.131 1.00 0.00 H new ATOM 0 HB THR A 53 9.626 -0.847 -6.213 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.095 -2.621 -6.163 1.00 0.00 H new ATOM 0 HG21 THR A 53 10.181 -2.944 -5.040 1.00 0.00 H new ATOM 0 HG22 THR A 53 10.888 -1.529 -4.226 1.00 0.00 H new ATOM 0 HG23 THR A 53 9.434 -2.307 -3.556 1.00 0.00 H new ATOM 745 N ASP A 54 8.885 1.604 -6.487 1.00 0.00 N ATOM 746 CA ASP A 54 8.398 2.563 -7.471 1.00 0.00 C ATOM 747 C ASP A 54 7.422 1.901 -8.439 1.00 0.00 C ATOM 748 O ASP A 54 6.287 2.350 -8.598 1.00 0.00 O ATOM 749 CB ASP A 54 9.569 3.171 -8.245 1.00 0.00 C ATOM 750 CG ASP A 54 10.633 2.145 -8.585 1.00 0.00 C ATOM 751 OD1 ASP A 54 10.522 1.507 -9.653 1.00 0.00 O ATOM 752 OD2 ASP A 54 11.576 1.982 -7.784 1.00 0.00 O ATOM 0 H ASP A 54 9.850 1.305 -6.630 1.00 0.00 H new ATOM 0 HA ASP A 54 7.873 3.356 -6.939 1.00 0.00 H new ATOM 0 HB2 ASP A 54 9.197 3.623 -9.165 1.00 0.00 H new ATOM 0 HB3 ASP A 54 10.015 3.971 -7.654 1.00 0.00 H new ATOM 757 N LYS A 55 7.872 0.830 -9.084 1.00 0.00 N ATOM 758 CA LYS A 55 7.040 0.104 -10.037 1.00 0.00 C ATOM 759 C LYS A 55 5.579 0.108 -9.597 1.00 0.00 C ATOM 760 O LYS A 55 4.672 0.147 -10.427 1.00 0.00 O ATOM 761 CB LYS A 55 7.535 -1.336 -10.184 1.00 0.00 C ATOM 762 CG LYS A 55 6.829 -2.319 -9.266 1.00 0.00 C ATOM 763 CD LYS A 55 5.559 -2.860 -9.899 1.00 0.00 C ATOM 764 CE LYS A 55 4.672 -3.546 -8.872 1.00 0.00 C ATOM 765 NZ LYS A 55 5.033 -4.980 -8.696 1.00 0.00 N ATOM 0 H LYS A 55 8.809 0.445 -8.964 1.00 0.00 H new ATOM 0 HA LYS A 55 7.112 0.607 -11.001 1.00 0.00 H new ATOM 0 HB2 LYS A 55 7.398 -1.655 -11.217 1.00 0.00 H new ATOM 0 HB3 LYS A 55 8.605 -1.366 -9.980 1.00 0.00 H new ATOM 0 HG2 LYS A 55 7.500 -3.145 -9.031 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.586 -1.828 -8.324 1.00 0.00 H new ATOM 0 HD2 LYS A 55 5.009 -2.044 -10.369 1.00 0.00 H new ATOM 0 HD3 LYS A 55 5.817 -3.566 -10.688 1.00 0.00 H new ATOM 0 HE2 LYS A 55 4.758 -3.030 -7.916 1.00 0.00 H new ATOM 0 HE3 LYS A 55 3.630 -3.469 -9.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 4.405 -5.412 -7.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.927 -5.479 -9.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 6.019 -5.053 -8.374 1.00 0.00 H new ATOM 779 N GLU A 56 5.361 0.070 -8.286 1.00 0.00 N ATOM 780 CA GLU A 56 4.010 0.070 -7.737 1.00 0.00 C ATOM 781 C GLU A 56 3.330 1.417 -7.966 1.00 0.00 C ATOM 782 O GLU A 56 2.361 1.516 -8.719 1.00 0.00 O ATOM 783 CB GLU A 56 4.043 -0.250 -6.241 1.00 0.00 C ATOM 784 CG GLU A 56 3.945 -1.735 -5.934 1.00 0.00 C ATOM 785 CD GLU A 56 3.334 -2.010 -4.573 1.00 0.00 C ATOM 786 OE1 GLU A 56 3.570 -1.209 -3.645 1.00 0.00 O ATOM 787 OE2 GLU A 56 2.620 -3.025 -4.438 1.00 0.00 O ATOM 0 H GLU A 56 6.102 0.039 -7.585 1.00 0.00 H new ATOM 0 HA GLU A 56 3.436 -0.700 -8.253 1.00 0.00 H new ATOM 0 HB2 GLU A 56 4.967 0.140 -5.815 1.00 0.00 H new ATOM 0 HB3 GLU A 56 3.221 0.269 -5.749 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.345 -2.222 -6.703 1.00 0.00 H new ATOM 0 HG3 GLU A 56 4.940 -2.178 -5.978 1.00 0.00 H new ATOM 794 N VAL A 57 3.844 2.452 -7.310 1.00 0.00 N ATOM 795 CA VAL A 57 3.288 3.793 -7.441 1.00 0.00 C ATOM 796 C VAL A 57 2.909 4.092 -8.887 1.00 0.00 C ATOM 797 O VAL A 57 1.869 4.691 -9.155 1.00 0.00 O ATOM 798 CB VAL A 57 4.282 4.863 -6.951 1.00 0.00 C ATOM 799 CG1 VAL A 57 3.539 6.085 -6.434 1.00 0.00 C ATOM 800 CG2 VAL A 57 5.194 4.290 -5.877 1.00 0.00 C ATOM 0 H VAL A 57 4.645 2.387 -6.682 1.00 0.00 H new ATOM 0 HA VAL A 57 2.393 3.827 -6.819 1.00 0.00 H new ATOM 0 HB VAL A 57 4.900 5.173 -7.793 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.257 6.830 -6.092 1.00 0.00 H new ATOM 0 HG12 VAL A 57 2.932 6.507 -7.235 1.00 0.00 H new ATOM 0 HG13 VAL A 57 2.895 5.795 -5.604 1.00 0.00 H new ATOM 0 HG21 VAL A 57 5.890 5.059 -5.542 1.00 0.00 H new ATOM 0 HG22 VAL A 57 4.594 3.951 -5.033 1.00 0.00 H new ATOM 0 HG23 VAL A 57 5.753 3.448 -6.286 1.00 0.00 H new ATOM 810 N ASN A 58 3.760 3.669 -9.816 1.00 0.00 N ATOM 811 CA ASN A 58 3.515 3.891 -11.236 1.00 0.00 C ATOM 812 C ASN A 58 2.254 3.162 -11.690 1.00 0.00 C ATOM 813 O ASN A 58 1.330 3.773 -12.227 1.00 0.00 O ATOM 814 CB ASN A 58 4.714 3.422 -12.062 1.00 0.00 C ATOM 815 CG ASN A 58 5.782 4.491 -12.188 1.00 0.00 C ATOM 816 OD1 ASN A 58 6.075 4.965 -13.286 1.00 0.00 O ATOM 817 ND2 ASN A 58 6.371 4.876 -11.062 1.00 0.00 N ATOM 0 H ASN A 58 4.626 3.170 -9.611 1.00 0.00 H new ATOM 0 HA ASN A 58 3.372 4.960 -11.392 1.00 0.00 H new ATOM 0 HB2 ASN A 58 5.145 2.534 -11.600 1.00 0.00 H new ATOM 0 HB3 ASN A 58 4.375 3.131 -13.056 1.00 0.00 H new ATOM 0 HD21 ASN A 58 7.098 5.592 -11.085 1.00 0.00 H new ATOM 0 HD22 ASN A 58 6.097 4.456 -10.174 1.00 0.00 H new ATOM 824 N ASP A 59 2.223 1.852 -11.471 1.00 0.00 N ATOM 825 CA ASP A 59 1.076 1.039 -11.856 1.00 0.00 C ATOM 826 C ASP A 59 -0.231 1.772 -11.567 1.00 0.00 C ATOM 827 O ASP A 59 -0.703 1.826 -10.432 1.00 0.00 O ATOM 828 CB ASP A 59 1.099 -0.299 -11.115 1.00 0.00 C ATOM 829 CG ASP A 59 2.087 -1.278 -11.718 1.00 0.00 C ATOM 830 OD1 ASP A 59 3.123 -0.824 -12.249 1.00 0.00 O ATOM 831 OD2 ASP A 59 1.825 -2.497 -11.658 1.00 0.00 O ATOM 0 H ASP A 59 2.980 1.330 -11.029 1.00 0.00 H new ATOM 0 HA ASP A 59 1.138 0.852 -12.928 1.00 0.00 H new ATOM 0 HB2 ASP A 59 1.354 -0.127 -10.069 1.00 0.00 H new ATOM 0 HB3 ASP A 59 0.101 -0.737 -11.132 1.00 0.00 H new ATOM 836 N PRO A 60 -0.830 2.350 -12.619 1.00 0.00 N ATOM 837 CA PRO A 60 -2.090 3.090 -12.503 1.00 0.00 C ATOM 838 C PRO A 60 -3.274 2.177 -12.206 1.00 0.00 C ATOM 839 O PRO A 60 -4.250 2.593 -11.581 1.00 0.00 O ATOM 840 CB PRO A 60 -2.248 3.739 -13.881 1.00 0.00 C ATOM 841 CG PRO A 60 -1.478 2.859 -14.804 1.00 0.00 C ATOM 842 CD PRO A 60 -0.325 2.325 -14.002 1.00 0.00 C ATOM 0 HA PRO A 60 -2.069 3.804 -11.680 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -3.297 3.798 -14.173 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.858 4.757 -13.887 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.101 2.047 -15.180 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -1.125 3.417 -15.671 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -0.053 1.316 -14.312 1.00 0.00 H new ATOM 0 HD3 PRO A 60 0.565 2.944 -14.116 1.00 0.00 H new ATOM 850 N ARG A 61 -3.182 0.930 -12.657 1.00 0.00 N ATOM 851 CA ARG A 61 -4.247 -0.042 -12.440 1.00 0.00 C ATOM 852 C ARG A 61 -3.894 -0.988 -11.296 1.00 0.00 C ATOM 853 O ARG A 61 -4.340 -2.136 -11.265 1.00 0.00 O ATOM 854 CB ARG A 61 -4.503 -0.843 -13.718 1.00 0.00 C ATOM 855 CG ARG A 61 -4.782 0.024 -14.934 1.00 0.00 C ATOM 856 CD ARG A 61 -6.087 0.791 -14.785 1.00 0.00 C ATOM 857 NE ARG A 61 -6.201 1.872 -15.760 1.00 0.00 N ATOM 858 CZ ARG A 61 -7.360 2.392 -16.148 1.00 0.00 C ATOM 859 NH1 ARG A 61 -8.498 1.934 -15.644 1.00 0.00 N ATOM 860 NH2 ARG A 61 -7.382 3.374 -17.040 1.00 0.00 N ATOM 0 H ARG A 61 -2.381 0.569 -13.175 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.153 0.502 -12.173 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -3.637 -1.472 -13.922 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -5.350 -1.510 -13.555 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -3.961 0.726 -15.078 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -4.826 -0.601 -15.826 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -6.926 0.105 -14.904 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -6.152 1.203 -13.778 1.00 0.00 H new ATOM 0 HE ARG A 61 -5.344 2.248 -16.165 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -8.485 1.181 -14.957 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -9.387 2.335 -15.944 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -6.509 3.730 -17.428 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -8.272 3.773 -17.338 1.00 0.00 H new ATOM 874 N LEU A 62 -3.091 -0.499 -10.357 1.00 0.00 N ATOM 875 CA LEU A 62 -2.678 -1.300 -9.210 1.00 0.00 C ATOM 876 C LEU A 62 -3.427 -0.876 -7.951 1.00 0.00 C ATOM 877 O LEU A 62 -3.588 0.315 -7.683 1.00 0.00 O ATOM 878 CB LEU A 62 -1.170 -1.169 -8.989 1.00 0.00 C ATOM 879 CG LEU A 62 -0.667 -1.497 -7.582 1.00 0.00 C ATOM 880 CD1 LEU A 62 -0.551 -3.002 -7.395 1.00 0.00 C ATOM 881 CD2 LEU A 62 0.671 -0.821 -7.323 1.00 0.00 C ATOM 0 H LEU A 62 -2.713 0.448 -10.368 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.919 -2.342 -9.420 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.661 -1.823 -9.697 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.875 -0.148 -9.230 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.389 -1.116 -6.860 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.192 -3.217 -6.389 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.528 -3.463 -7.538 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.151 -3.406 -8.125 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.014 -1.065 -6.317 1.00 0.00 H new ATOM 0 HD22 LEU A 62 1.403 -1.172 -8.051 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.557 0.259 -7.415 1.00 0.00 H new ATOM 893 N VAL A 63 -3.881 -1.858 -7.180 1.00 0.00 N ATOM 894 CA VAL A 63 -4.610 -1.587 -5.947 1.00 0.00 C ATOM 895 C VAL A 63 -3.696 -1.700 -4.732 1.00 0.00 C ATOM 896 O VAL A 63 -3.388 -2.800 -4.274 1.00 0.00 O ATOM 897 CB VAL A 63 -5.798 -2.553 -5.773 1.00 0.00 C ATOM 898 CG1 VAL A 63 -6.468 -2.339 -4.424 1.00 0.00 C ATOM 899 CG2 VAL A 63 -6.796 -2.379 -6.907 1.00 0.00 C ATOM 0 H VAL A 63 -3.757 -2.849 -7.387 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.988 -0.567 -6.021 1.00 0.00 H new ATOM 0 HB VAL A 63 -5.420 -3.575 -5.806 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -7.304 -3.030 -4.319 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -5.747 -2.519 -3.627 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -6.834 -1.314 -4.358 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -7.628 -3.069 -6.768 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -7.170 -1.355 -6.909 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -6.306 -2.588 -7.858 1.00 0.00 H new ATOM 909 N TRP A 64 -3.267 -0.554 -4.214 1.00 0.00 N ATOM 910 CA TRP A 64 -2.388 -0.524 -3.051 1.00 0.00 C ATOM 911 C TRP A 64 -3.196 -0.511 -1.758 1.00 0.00 C ATOM 912 O TRP A 64 -4.285 0.061 -1.701 1.00 0.00 O ATOM 913 CB TRP A 64 -1.474 0.701 -3.108 1.00 0.00 C ATOM 914 CG TRP A 64 -0.326 0.632 -2.148 1.00 0.00 C ATOM 915 CD1 TRP A 64 0.842 -0.057 -2.314 1.00 0.00 C ATOM 916 CD2 TRP A 64 -0.236 1.274 -0.871 1.00 0.00 C ATOM 917 NE1 TRP A 64 1.652 0.118 -1.218 1.00 0.00 N ATOM 918 CE2 TRP A 64 1.014 0.931 -0.319 1.00 0.00 C ATOM 919 CE3 TRP A 64 -1.089 2.106 -0.141 1.00 0.00 C ATOM 920 CZ2 TRP A 64 1.428 1.391 0.928 1.00 0.00 C ATOM 921 CZ3 TRP A 64 -0.676 2.562 1.096 1.00 0.00 C ATOM 922 CH2 TRP A 64 0.573 2.205 1.621 1.00 0.00 C ATOM 0 H TRP A 64 -3.513 0.365 -4.581 1.00 0.00 H new ATOM 0 HA TRP A 64 -1.776 -1.426 -3.066 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -1.085 0.808 -4.121 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -2.062 1.594 -2.896 1.00 0.00 H new ATOM 0 HD1 TRP A 64 1.092 -0.652 -3.180 1.00 0.00 H new ATOM 0 HE1 TRP A 64 2.578 -0.291 -1.094 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -2.054 2.387 -0.537 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 2.390 1.115 1.334 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -1.328 3.205 1.669 1.00 0.00 H new ATOM 0 HH2 TRP A 64 0.867 2.579 2.591 1.00 0.00 H new ATOM 933 N TYR A 65 -2.656 -1.143 -0.721 1.00 0.00 N ATOM 934 CA TYR A 65 -3.329 -1.205 0.571 1.00 0.00 C ATOM 935 C TYR A 65 -2.350 -0.932 1.708 1.00 0.00 C ATOM 936 O TYR A 65 -1.173 -1.286 1.629 1.00 0.00 O ATOM 937 CB TYR A 65 -3.983 -2.574 0.763 1.00 0.00 C ATOM 938 CG TYR A 65 -5.265 -2.748 -0.020 1.00 0.00 C ATOM 939 CD1 TYR A 65 -6.292 -1.817 0.074 1.00 0.00 C ATOM 940 CD2 TYR A 65 -5.449 -3.844 -0.854 1.00 0.00 C ATOM 941 CE1 TYR A 65 -7.465 -1.973 -0.639 1.00 0.00 C ATOM 942 CE2 TYR A 65 -6.618 -4.007 -1.572 1.00 0.00 C ATOM 943 CZ TYR A 65 -7.623 -3.069 -1.461 1.00 0.00 C ATOM 944 OH TYR A 65 -8.789 -3.227 -2.174 1.00 0.00 O ATOM 0 H TYR A 65 -1.755 -1.619 -0.750 1.00 0.00 H new ATOM 0 HA TYR A 65 -4.101 -0.436 0.588 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -3.277 -3.349 0.465 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -4.191 -2.722 1.823 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -6.171 -0.957 0.715 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -4.665 -4.581 -0.942 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -8.254 -1.241 -0.553 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -6.744 -4.864 -2.217 1.00 0.00 H new ATOM 0 HH TYR A 65 -8.739 -4.049 -2.705 1.00 0.00 H new ATOM 954 N CYS A 66 -2.845 -0.301 2.768 1.00 0.00 N ATOM 955 CA CYS A 66 -2.016 0.020 3.923 1.00 0.00 C ATOM 956 C CYS A 66 -2.190 -1.023 5.024 1.00 0.00 C ATOM 957 O CYS A 66 -3.292 -1.522 5.252 1.00 0.00 O ATOM 958 CB CYS A 66 -2.370 1.408 4.461 1.00 0.00 C ATOM 959 SG CYS A 66 -4.044 1.527 5.169 1.00 0.00 S ATOM 0 H CYS A 66 -3.817 -0.002 2.850 1.00 0.00 H new ATOM 0 HA CYS A 66 -0.974 0.016 3.603 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -1.644 1.686 5.225 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.276 2.134 3.653 1.00 0.00 H new ATOM 0 HG CYS A 66 -4.763 0.528 4.752 1.00 0.00 H new ATOM 964 N ALA A 67 -1.094 -1.347 5.703 1.00 0.00 N ATOM 965 CA ALA A 67 -1.125 -2.327 6.781 1.00 0.00 C ATOM 966 C ALA A 67 -2.463 -2.297 7.513 1.00 0.00 C ATOM 967 O ALA A 67 -3.120 -3.326 7.667 1.00 0.00 O ATOM 968 CB ALA A 67 0.017 -2.078 7.754 1.00 0.00 C ATOM 0 H ALA A 67 -0.174 -0.945 5.525 1.00 0.00 H new ATOM 0 HA ALA A 67 -1.004 -3.317 6.342 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -0.019 -2.818 8.554 1.00 0.00 H new ATOM 0 HB2 ALA A 67 0.968 -2.159 7.227 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -0.078 -1.079 8.179 1.00 0.00 H new ATOM 974 N ARG A 68 -2.859 -1.110 7.962 1.00 0.00 N ATOM 975 CA ARG A 68 -4.117 -0.946 8.680 1.00 0.00 C ATOM 976 C ARG A 68 -5.193 -1.865 8.108 1.00 0.00 C ATOM 977 O ARG A 68 -5.868 -2.583 8.847 1.00 0.00 O ATOM 978 CB ARG A 68 -4.584 0.509 8.609 1.00 0.00 C ATOM 979 CG ARG A 68 -4.092 1.364 9.765 1.00 0.00 C ATOM 980 CD ARG A 68 -4.966 1.189 10.997 1.00 0.00 C ATOM 981 NE ARG A 68 -4.959 2.378 11.846 1.00 0.00 N ATOM 982 CZ ARG A 68 -4.004 2.645 12.730 1.00 0.00 C ATOM 983 NH1 ARG A 68 -2.984 1.811 12.880 1.00 0.00 N ATOM 984 NH2 ARG A 68 -4.068 3.747 13.465 1.00 0.00 N ATOM 0 H ARG A 68 -2.327 -0.248 7.841 1.00 0.00 H new ATOM 0 HA ARG A 68 -3.949 -1.216 9.723 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -4.240 0.947 7.672 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -5.674 0.531 8.590 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -3.063 1.096 10.006 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -4.086 2.413 9.467 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -5.988 0.970 10.688 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -4.616 0.331 11.571 1.00 0.00 H new ATOM 0 HE ARG A 68 -5.730 3.040 11.755 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -2.932 0.963 12.316 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -2.252 2.018 13.559 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -4.851 4.391 13.352 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -3.334 3.951 14.143 1.00 0.00 H new ATOM 998 N CYS A 69 -5.348 -1.837 6.789 1.00 0.00 N ATOM 999 CA CYS A 69 -6.341 -2.666 6.117 1.00 0.00 C ATOM 1000 C CYS A 69 -5.751 -4.020 5.734 1.00 0.00 C ATOM 1001 O CYS A 69 -6.340 -5.067 6.006 1.00 0.00 O ATOM 1002 CB CYS A 69 -6.869 -1.956 4.869 1.00 0.00 C ATOM 1003 SG CYS A 69 -5.575 -1.497 3.672 1.00 0.00 S ATOM 0 H CYS A 69 -4.798 -1.248 6.164 1.00 0.00 H new ATOM 0 HA CYS A 69 -7.167 -2.832 6.809 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -7.593 -2.603 4.375 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -7.402 -1.056 5.174 1.00 0.00 H new ATOM 0 HG CYS A 69 -4.436 -1.381 4.288 1.00 0.00 H new ATOM 1008 N THR A 70 -4.582 -3.992 5.101 1.00 0.00 N ATOM 1009 CA THR A 70 -3.912 -5.216 4.680 1.00 0.00 C ATOM 1010 C THR A 70 -4.031 -6.302 5.742 1.00 0.00 C ATOM 1011 O THR A 70 -4.293 -7.464 5.429 1.00 0.00 O ATOM 1012 CB THR A 70 -2.421 -4.966 4.383 1.00 0.00 C ATOM 1013 OG1 THR A 70 -2.281 -3.879 3.461 1.00 0.00 O ATOM 1014 CG2 THR A 70 -1.768 -6.213 3.807 1.00 0.00 C ATOM 0 H THR A 70 -4.080 -3.135 4.869 1.00 0.00 H new ATOM 0 HA THR A 70 -4.407 -5.549 3.768 1.00 0.00 H new ATOM 0 HB THR A 70 -1.924 -4.714 5.320 1.00 0.00 H new ATOM 0 HG1 THR A 70 -1.331 -3.725 3.279 1.00 0.00 H new ATOM 0 HG21 THR A 70 -0.716 -6.013 3.605 1.00 0.00 H new ATOM 0 HG22 THR A 70 -1.851 -7.031 4.523 1.00 0.00 H new ATOM 0 HG23 THR A 70 -2.269 -6.491 2.879 1.00 0.00 H new