USER MOD reduce.3.24.130724 H: found=0, std=0, add=398, rem=0, adj=17 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 53 THR OG1 : rot -130:sc= -0.149 USER MOD Set 1.2: A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 36 CYS SG : rot -172:sc= -1.54! USER MOD Set 2.2: A 39 CYS SG : rot 148:sc= 0.854 USER MOD Set 2.3: A 66 CYS SG : rot -18:sc= -0.26 USER MOD Set 2.4: A 69 CYS SG : rot -25:sc= -0.426 USER MOD Set 2.5: A 70 THR OG1 : rot 180:sc= 0.00295 USER MOD Set 3.1: A 19 CYS SG : rot -79:sc= 0.193 USER MOD Set 3.2: A 22 CYS SG : rot -99:sc= -1.35 USER MOD Set 3.3: A 44 HIS : no HE2:sc= -7.86! C(o=-9.6!,f=-14!) USER MOD Set 3.4: A 47 CYS SG : rot 49:sc= -0.632 USER MOD Single : A 24 GLN : amide:sc= -0.103 K(o=-0.1,f=-1.9) USER MOD Single : A 25 MET CE :methyl -140:sc= -0.418 (180deg=-2.6!) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -1.93 K(o=-1.9,f=-7.6!) USER MOD Single : A 37 GLN :FLIP amide:sc= -0.328 F(o=-0.97,f=-0.33) USER MOD Single : A 40 HIS : no HD1:sc= -2.68! C(o=-2.7!,f=-2.5!) USER MOD Single : A 41 ASN : amide:sc= -0.125 K(o=-0.13,f=-3!) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN :FLIP amide:sc= -1.95 F(o=-4.3!,f=-2) USER MOD Single : A 48 HIS : no HE2:sc= -6.73 K(o=-6.7,f=-9.1!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 ASN : amide:sc= -0.479! X(o=-0.48!,f=-0.0093) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 186 N LEU A 17 -1.532 16.009 -0.119 1.00 0.00 N ATOM 187 CA LEU A 17 -0.525 15.183 -0.775 1.00 0.00 C ATOM 188 C LEU A 17 0.526 14.709 0.224 1.00 0.00 C ATOM 189 O LEU A 17 1.649 14.376 -0.152 1.00 0.00 O ATOM 190 CB LEU A 17 0.147 15.965 -1.906 1.00 0.00 C ATOM 191 CG LEU A 17 0.577 17.393 -1.571 1.00 0.00 C ATOM 192 CD1 LEU A 17 1.774 17.802 -2.416 1.00 0.00 C ATOM 193 CD2 LEU A 17 -0.579 18.361 -1.777 1.00 0.00 C ATOM 0 HA LEU A 17 -1.024 14.308 -1.192 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.026 15.409 -2.233 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.539 16.003 -2.752 1.00 0.00 H new ATOM 0 HG LEU A 17 0.870 17.427 -0.522 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.066 18.821 -2.164 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.606 17.127 -2.219 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.508 17.751 -3.472 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.254 19.373 -1.534 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.903 18.324 -2.817 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.409 18.080 -1.128 1.00 0.00 H new ATOM 205 N ALA A 18 0.151 14.680 1.499 1.00 0.00 N ATOM 206 CA ALA A 18 1.060 14.243 2.552 1.00 0.00 C ATOM 207 C ALA A 18 0.589 12.933 3.174 1.00 0.00 C ATOM 208 O ALA A 18 -0.612 12.694 3.309 1.00 0.00 O ATOM 209 CB ALA A 18 1.188 15.320 3.619 1.00 0.00 C ATOM 0 H ALA A 18 -0.775 14.954 1.827 1.00 0.00 H new ATOM 0 HA ALA A 18 2.039 14.072 2.105 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.870 14.980 4.399 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.577 16.233 3.169 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.209 15.519 4.054 1.00 0.00 H new ATOM 215 N CYS A 19 1.541 12.086 3.550 1.00 0.00 N ATOM 216 CA CYS A 19 1.224 10.798 4.156 1.00 0.00 C ATOM 217 C CYS A 19 0.514 10.987 5.493 1.00 0.00 C ATOM 218 O CYS A 19 0.236 12.113 5.908 1.00 0.00 O ATOM 219 CB CYS A 19 2.500 9.977 4.355 1.00 0.00 C ATOM 220 SG CYS A 19 3.308 10.238 5.967 1.00 0.00 S ATOM 0 H CYS A 19 2.539 12.268 3.446 1.00 0.00 H new ATOM 0 HA CYS A 19 0.556 10.261 3.482 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.259 8.919 4.248 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.206 10.225 3.562 1.00 0.00 H new ATOM 0 HG CYS A 19 3.985 11.348 5.939 1.00 0.00 H new ATOM 225 N VAL A 20 0.223 9.877 6.165 1.00 0.00 N ATOM 226 CA VAL A 20 -0.453 9.920 7.456 1.00 0.00 C ATOM 227 C VAL A 20 0.516 9.622 8.594 1.00 0.00 C ATOM 228 O VAL A 20 0.247 9.941 9.752 1.00 0.00 O ATOM 229 CB VAL A 20 -1.618 8.914 7.512 1.00 0.00 C ATOM 230 CG1 VAL A 20 -1.242 7.621 6.804 1.00 0.00 C ATOM 231 CG2 VAL A 20 -2.020 8.645 8.954 1.00 0.00 C ATOM 0 H VAL A 20 0.445 8.937 5.836 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.847 10.929 7.574 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.474 9.347 6.995 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.077 6.923 6.854 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.008 7.832 5.761 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.371 7.180 7.289 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.844 7.932 8.975 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.170 8.233 9.498 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.334 9.577 9.424 1.00 0.00 H new ATOM 241 N VAL A 21 1.646 9.009 8.257 1.00 0.00 N ATOM 242 CA VAL A 21 2.658 8.669 9.250 1.00 0.00 C ATOM 243 C VAL A 21 3.288 9.924 9.844 1.00 0.00 C ATOM 244 O VAL A 21 2.986 10.308 10.975 1.00 0.00 O ATOM 245 CB VAL A 21 3.767 7.789 8.644 1.00 0.00 C ATOM 246 CG1 VAL A 21 4.828 7.473 9.687 1.00 0.00 C ATOM 247 CG2 VAL A 21 3.177 6.512 8.067 1.00 0.00 C ATOM 0 H VAL A 21 1.884 8.737 7.303 1.00 0.00 H new ATOM 0 HA VAL A 21 2.153 8.111 10.038 1.00 0.00 H new ATOM 0 HB VAL A 21 4.243 8.341 7.833 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.603 6.850 9.240 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.271 8.401 10.048 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.371 6.941 10.521 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.975 5.902 7.643 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.674 5.954 8.857 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.459 6.763 7.287 1.00 0.00 H new ATOM 257 N CYS A 22 4.164 10.561 9.075 1.00 0.00 N ATOM 258 CA CYS A 22 4.838 11.773 9.523 1.00 0.00 C ATOM 259 C CYS A 22 4.045 13.015 9.126 1.00 0.00 C ATOM 260 O CYS A 22 4.320 14.118 9.599 1.00 0.00 O ATOM 261 CB CYS A 22 6.248 11.846 8.935 1.00 0.00 C ATOM 262 SG CYS A 22 6.291 12.154 7.141 1.00 0.00 S ATOM 0 H CYS A 22 4.424 10.257 8.137 1.00 0.00 H new ATOM 0 HA CYS A 22 4.907 11.739 10.610 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.801 12.637 9.442 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.766 10.910 9.145 1.00 0.00 H new ATOM 0 HG CYS A 22 6.479 11.032 6.512 1.00 0.00 H new ATOM 267 N ARG A 23 3.060 12.827 8.253 1.00 0.00 N ATOM 268 CA ARG A 23 2.228 13.931 7.791 1.00 0.00 C ATOM 269 C ARG A 23 3.067 14.976 7.062 1.00 0.00 C ATOM 270 O ARG A 23 3.007 16.164 7.377 1.00 0.00 O ATOM 271 CB ARG A 23 1.501 14.579 8.971 1.00 0.00 C ATOM 272 CG ARG A 23 0.398 13.712 9.557 1.00 0.00 C ATOM 273 CD ARG A 23 -0.193 14.335 10.812 1.00 0.00 C ATOM 274 NE ARG A 23 -1.203 13.477 11.425 1.00 0.00 N ATOM 275 CZ ARG A 23 -2.150 13.925 12.242 1.00 0.00 C ATOM 276 NH1 ARG A 23 -2.216 15.215 12.541 1.00 0.00 N ATOM 277 NH2 ARG A 23 -3.034 13.083 12.760 1.00 0.00 N ATOM 0 H ARG A 23 2.819 11.921 7.852 1.00 0.00 H new ATOM 0 HA ARG A 23 1.491 13.530 7.095 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.226 14.807 9.752 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.073 15.527 8.647 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.388 13.570 8.815 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.796 12.725 9.792 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.604 14.528 11.531 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.638 15.298 10.563 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.180 12.479 11.214 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.539 15.866 12.143 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.944 15.556 13.169 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.987 12.090 12.531 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.761 13.428 13.387 1.00 0.00 H new ATOM 291 N GLN A 24 3.848 14.524 6.086 1.00 0.00 N ATOM 292 CA GLN A 24 4.700 15.421 5.313 1.00 0.00 C ATOM 293 C GLN A 24 4.518 15.189 3.817 1.00 0.00 C ATOM 294 O GLN A 24 3.786 14.290 3.403 1.00 0.00 O ATOM 295 CB GLN A 24 6.167 15.221 5.697 1.00 0.00 C ATOM 296 CG GLN A 24 6.445 15.445 7.175 1.00 0.00 C ATOM 297 CD GLN A 24 6.308 16.899 7.580 1.00 0.00 C ATOM 298 OE1 GLN A 24 6.109 17.775 6.738 1.00 0.00 O ATOM 299 NE2 GLN A 24 6.412 17.165 8.877 1.00 0.00 N ATOM 0 H GLN A 24 3.909 13.543 5.812 1.00 0.00 H new ATOM 0 HA GLN A 24 4.408 16.446 5.542 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.470 14.209 5.428 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.783 15.904 5.112 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.757 14.841 7.766 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.452 15.100 7.408 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.577 16.409 9.541 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.327 18.126 9.209 1.00 0.00 H new ATOM 308 N MET A 25 5.188 16.006 3.011 1.00 0.00 N ATOM 309 CA MET A 25 5.100 15.889 1.560 1.00 0.00 C ATOM 310 C MET A 25 6.463 15.565 0.957 1.00 0.00 C ATOM 311 O MET A 25 6.562 15.173 -0.206 1.00 0.00 O ATOM 312 CB MET A 25 4.557 17.185 0.954 1.00 0.00 C ATOM 313 CG MET A 25 3.242 17.638 1.567 1.00 0.00 C ATOM 314 SD MET A 25 3.475 18.724 2.987 1.00 0.00 S ATOM 315 CE MET A 25 1.794 18.856 3.592 1.00 0.00 C ATOM 0 H MET A 25 5.797 16.756 3.338 1.00 0.00 H new ATOM 0 HA MET A 25 4.416 15.073 1.328 1.00 0.00 H new ATOM 0 HB2 MET A 25 5.298 17.974 1.080 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.420 17.045 -0.118 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.653 18.157 0.811 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.668 16.763 1.874 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.601 19.881 3.908 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.099 18.584 2.798 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.658 18.183 4.439 1.00 0.00 H new ATOM 325 N THR A 26 7.513 15.730 1.755 1.00 0.00 N ATOM 326 CA THR A 26 8.870 15.457 1.300 1.00 0.00 C ATOM 327 C THR A 26 8.957 14.098 0.614 1.00 0.00 C ATOM 328 O THR A 26 8.607 13.073 1.199 1.00 0.00 O ATOM 329 CB THR A 26 9.873 15.494 2.469 1.00 0.00 C ATOM 330 OG1 THR A 26 9.723 16.713 3.204 1.00 0.00 O ATOM 331 CG2 THR A 26 11.302 15.375 1.960 1.00 0.00 C ATOM 0 H THR A 26 7.449 16.052 2.721 1.00 0.00 H new ATOM 0 HA THR A 26 9.127 16.239 0.586 1.00 0.00 H new ATOM 0 HB THR A 26 9.666 14.648 3.124 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.363 16.728 3.946 1.00 0.00 H new ATOM 0 HG21 THR A 26 11.992 15.404 2.803 1.00 0.00 H new ATOM 0 HG22 THR A 26 11.421 14.432 1.426 1.00 0.00 H new ATOM 0 HG23 THR A 26 11.518 16.204 1.286 1.00 0.00 H new ATOM 339 N VAL A 27 9.425 14.097 -0.630 1.00 0.00 N ATOM 340 CA VAL A 27 9.559 12.864 -1.396 1.00 0.00 C ATOM 341 C VAL A 27 10.861 12.847 -2.188 1.00 0.00 C ATOM 342 O VAL A 27 11.681 13.757 -2.073 1.00 0.00 O ATOM 343 CB VAL A 27 8.378 12.674 -2.367 1.00 0.00 C ATOM 344 CG1 VAL A 27 7.094 12.397 -1.599 1.00 0.00 C ATOM 345 CG2 VAL A 27 8.222 13.896 -3.259 1.00 0.00 C ATOM 0 H VAL A 27 9.718 14.937 -1.129 1.00 0.00 H new ATOM 0 HA VAL A 27 9.564 12.045 -0.677 1.00 0.00 H new ATOM 0 HB VAL A 27 8.586 11.812 -3.002 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.271 12.266 -2.301 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.213 11.490 -1.006 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.877 13.236 -0.939 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.383 13.745 -3.939 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.036 14.775 -2.642 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.135 14.044 -3.836 1.00 0.00 H new ATOM 355 N ALA A 28 11.044 11.806 -2.993 1.00 0.00 N ATOM 356 CA ALA A 28 12.246 11.671 -3.807 1.00 0.00 C ATOM 357 C ALA A 28 12.003 10.750 -4.997 1.00 0.00 C ATOM 358 O ALA A 28 11.090 9.925 -4.979 1.00 0.00 O ATOM 359 CB ALA A 28 13.400 11.153 -2.962 1.00 0.00 C ATOM 0 H ALA A 28 10.375 11.043 -3.099 1.00 0.00 H new ATOM 0 HA ALA A 28 12.507 12.657 -4.192 1.00 0.00 H new ATOM 0 HB1 ALA A 28 14.291 11.057 -3.583 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.598 11.851 -2.149 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.139 10.179 -2.548 1.00 0.00 H new ATOM 397 N GLN A 32 8.666 7.873 -2.934 1.00 0.00 N ATOM 398 CA GLN A 32 7.497 8.685 -3.249 1.00 0.00 C ATOM 399 C GLN A 32 6.357 8.399 -2.277 1.00 0.00 C ATOM 400 O GLN A 32 6.521 7.646 -1.316 1.00 0.00 O ATOM 401 CB GLN A 32 7.038 8.421 -4.684 1.00 0.00 C ATOM 402 CG GLN A 32 8.073 8.795 -5.732 1.00 0.00 C ATOM 403 CD GLN A 32 8.187 10.293 -5.933 1.00 0.00 C ATOM 404 OE1 GLN A 32 8.037 11.070 -4.990 1.00 0.00 O ATOM 405 NE2 GLN A 32 8.452 10.707 -7.166 1.00 0.00 N ATOM 0 HA GLN A 32 7.778 9.734 -3.152 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.792 7.364 -4.789 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.123 8.982 -4.873 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.044 8.397 -5.436 1.00 0.00 H new ATOM 0 HG3 GLN A 32 7.811 8.324 -6.680 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.569 10.028 -7.918 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.539 11.704 -7.361 1.00 0.00 H new ATOM 414 N LEU A 33 5.202 9.004 -2.533 1.00 0.00 N ATOM 415 CA LEU A 33 4.034 8.814 -1.680 1.00 0.00 C ATOM 416 C LEU A 33 3.062 7.815 -2.302 1.00 0.00 C ATOM 417 O LEU A 33 3.021 7.650 -3.521 1.00 0.00 O ATOM 418 CB LEU A 33 3.327 10.150 -1.444 1.00 0.00 C ATOM 419 CG LEU A 33 3.846 10.985 -0.273 1.00 0.00 C ATOM 420 CD1 LEU A 33 3.480 12.450 -0.459 1.00 0.00 C ATOM 421 CD2 LEU A 33 3.293 10.458 1.043 1.00 0.00 C ATOM 0 H LEU A 33 5.049 9.630 -3.324 1.00 0.00 H new ATOM 0 HA LEU A 33 4.374 8.416 -0.724 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.407 10.746 -2.353 1.00 0.00 H new ATOM 0 HB3 LEU A 33 2.267 9.954 -1.283 1.00 0.00 H new ATOM 0 HG LEU A 33 4.933 10.904 -0.246 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.857 13.029 0.384 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.924 12.822 -1.382 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.396 12.550 -0.512 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.673 11.064 1.866 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.204 10.509 1.027 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.605 9.423 1.180 1.00 0.00 H new ATOM 433 N VAL A 34 2.280 7.153 -1.455 1.00 0.00 N ATOM 434 CA VAL A 34 1.306 6.173 -1.921 1.00 0.00 C ATOM 435 C VAL A 34 -0.066 6.428 -1.309 1.00 0.00 C ATOM 436 O VAL A 34 -0.181 7.071 -0.266 1.00 0.00 O ATOM 437 CB VAL A 34 1.749 4.737 -1.582 1.00 0.00 C ATOM 438 CG1 VAL A 34 0.764 3.727 -2.151 1.00 0.00 C ATOM 439 CG2 VAL A 34 3.154 4.476 -2.103 1.00 0.00 C ATOM 0 H VAL A 34 2.302 7.278 -0.443 1.00 0.00 H new ATOM 0 HA VAL A 34 1.243 6.280 -3.004 1.00 0.00 H new ATOM 0 HB VAL A 34 1.762 4.625 -0.498 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.093 2.718 -1.902 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.224 3.902 -1.725 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.716 3.836 -3.234 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.451 3.457 -1.855 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.171 4.605 -3.185 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.849 5.179 -1.643 1.00 0.00 H new ATOM 449 N GLU A 35 -1.105 5.919 -1.964 1.00 0.00 N ATOM 450 CA GLU A 35 -2.470 6.092 -1.483 1.00 0.00 C ATOM 451 C GLU A 35 -3.207 4.756 -1.442 1.00 0.00 C ATOM 452 O GLU A 35 -3.192 3.996 -2.410 1.00 0.00 O ATOM 453 CB GLU A 35 -3.228 7.077 -2.376 1.00 0.00 C ATOM 454 CG GLU A 35 -4.718 7.140 -2.086 1.00 0.00 C ATOM 455 CD GLU A 35 -5.519 6.167 -2.930 1.00 0.00 C ATOM 456 OE1 GLU A 35 -4.909 5.250 -3.518 1.00 0.00 O ATOM 457 OE2 GLU A 35 -6.756 6.323 -3.001 1.00 0.00 O ATOM 0 H GLU A 35 -1.027 5.384 -2.829 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.422 6.492 -0.470 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -2.800 8.071 -2.251 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.081 6.796 -3.419 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.888 6.925 -1.031 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.077 8.153 -2.267 1.00 0.00 H new ATOM 464 N CYS A 36 -3.849 4.477 -0.313 1.00 0.00 N ATOM 465 CA CYS A 36 -4.590 3.233 -0.142 1.00 0.00 C ATOM 466 C CYS A 36 -5.934 3.297 -0.863 1.00 0.00 C ATOM 467 O CYS A 36 -6.407 4.376 -1.218 1.00 0.00 O ATOM 468 CB CYS A 36 -4.810 2.945 1.345 1.00 0.00 C ATOM 469 SG CYS A 36 -5.785 1.443 1.675 1.00 0.00 S ATOM 0 H CYS A 36 -3.871 5.096 0.498 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.001 2.426 -0.578 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.840 2.850 1.833 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.313 3.799 1.799 1.00 0.00 H new ATOM 0 HG CYS A 36 -6.059 1.374 2.944 1.00 0.00 H new ATOM 474 N GLN A 37 -6.541 2.134 -1.075 1.00 0.00 N ATOM 475 CA GLN A 37 -7.830 2.058 -1.753 1.00 0.00 C ATOM 476 C GLN A 37 -8.966 1.902 -0.748 1.00 0.00 C ATOM 477 O GLN A 37 -10.056 2.438 -0.942 1.00 0.00 O ATOM 478 CB GLN A 37 -7.842 0.890 -2.741 1.00 0.00 C ATOM 479 CG GLN A 37 -6.793 1.008 -3.835 1.00 0.00 C ATOM 480 CD GLN A 37 -7.019 2.208 -4.734 1.00 0.00 C ATOM 481 OE1 GLN A 37 -6.155 3.209 -4.613 1.00 0.00 O flip ATOM 482 NE2 GLN A 37 -7.960 2.235 -5.527 1.00 0.00 N flip ATOM 0 H GLN A 37 -6.161 1.232 -0.787 1.00 0.00 H new ATOM 0 HA GLN A 37 -7.980 2.989 -2.300 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.682 -0.039 -2.194 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.828 0.824 -3.200 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -5.805 1.081 -3.380 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.799 0.100 -4.439 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.600 1.443 -5.586 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -8.100 3.050 -6.125 1.00 0.00 H new ATOM 491 N GLU A 38 -8.703 1.163 0.325 1.00 0.00 N ATOM 492 CA GLU A 38 -9.705 0.936 1.360 1.00 0.00 C ATOM 493 C GLU A 38 -9.838 2.157 2.266 1.00 0.00 C ATOM 494 O GLU A 38 -10.864 2.839 2.261 1.00 0.00 O ATOM 495 CB GLU A 38 -9.340 -0.294 2.193 1.00 0.00 C ATOM 496 CG GLU A 38 -10.545 -1.026 2.759 1.00 0.00 C ATOM 497 CD GLU A 38 -10.998 -0.461 4.092 1.00 0.00 C ATOM 498 OE1 GLU A 38 -11.772 0.518 4.089 1.00 0.00 O ATOM 499 OE2 GLU A 38 -10.577 -1.000 5.137 1.00 0.00 O ATOM 0 H GLU A 38 -7.805 0.712 0.500 1.00 0.00 H new ATOM 0 HA GLU A 38 -10.663 0.763 0.870 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.764 -0.983 1.575 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.693 0.013 3.015 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -11.368 -0.969 2.046 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -10.300 -2.081 2.880 1.00 0.00 H new ATOM 506 N CYS A 39 -8.795 2.426 3.043 1.00 0.00 N ATOM 507 CA CYS A 39 -8.794 3.563 3.956 1.00 0.00 C ATOM 508 C CYS A 39 -8.619 4.873 3.193 1.00 0.00 C ATOM 509 O CYS A 39 -9.048 5.932 3.651 1.00 0.00 O ATOM 510 CB CYS A 39 -7.678 3.411 4.992 1.00 0.00 C ATOM 511 SG CYS A 39 -7.273 1.682 5.400 1.00 0.00 S ATOM 0 H CYS A 39 -7.939 1.872 3.059 1.00 0.00 H new ATOM 0 HA CYS A 39 -9.756 3.587 4.468 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.781 3.905 4.619 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.971 3.930 5.905 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.010 1.590 5.693 1.00 0.00 H new ATOM 516 N HIS A 40 -7.987 4.792 2.026 1.00 0.00 N ATOM 517 CA HIS A 40 -7.756 5.971 1.199 1.00 0.00 C ATOM 518 C HIS A 40 -6.848 6.967 1.913 1.00 0.00 C ATOM 519 O HIS A 40 -7.081 8.174 1.873 1.00 0.00 O ATOM 520 CB HIS A 40 -9.085 6.638 0.843 1.00 0.00 C ATOM 521 CG HIS A 40 -9.758 6.034 -0.350 1.00 0.00 C ATOM 522 ND1 HIS A 40 -9.630 6.542 -1.625 1.00 0.00 N ATOM 523 CD2 HIS A 40 -10.569 4.955 -0.457 1.00 0.00 C ATOM 524 CE1 HIS A 40 -10.334 5.804 -2.464 1.00 0.00 C ATOM 525 NE2 HIS A 40 -10.913 4.834 -1.781 1.00 0.00 N ATOM 0 H HIS A 40 -7.626 3.923 1.632 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.262 5.650 0.282 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -9.756 6.573 1.700 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -8.911 7.697 0.654 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -10.886 4.310 0.349 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -10.421 5.966 -3.528 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -11.518 4.112 -2.173 1.00 0.00 H new ATOM 534 N ASN A 41 -5.812 6.452 2.568 1.00 0.00 N ATOM 535 CA ASN A 41 -4.869 7.297 3.293 1.00 0.00 C ATOM 536 C ASN A 41 -3.515 7.328 2.590 1.00 0.00 C ATOM 537 O ASN A 41 -3.126 6.366 1.927 1.00 0.00 O ATOM 538 CB ASN A 41 -4.701 6.793 4.728 1.00 0.00 C ATOM 539 CG ASN A 41 -5.935 7.035 5.574 1.00 0.00 C ATOM 540 OD1 ASN A 41 -7.001 6.477 5.312 1.00 0.00 O ATOM 541 ND2 ASN A 41 -5.797 7.873 6.596 1.00 0.00 N ATOM 0 H ASN A 41 -5.604 5.454 2.612 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.269 8.311 3.316 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.479 5.726 4.712 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.846 7.290 5.187 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.593 8.076 7.200 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.895 8.313 6.776 1.00 0.00 H new ATOM 548 N LEU A 42 -2.802 8.438 2.741 1.00 0.00 N ATOM 549 CA LEU A 42 -1.491 8.596 2.122 1.00 0.00 C ATOM 550 C LEU A 42 -0.399 7.987 2.997 1.00 0.00 C ATOM 551 O LEU A 42 -0.287 8.307 4.180 1.00 0.00 O ATOM 552 CB LEU A 42 -1.196 10.076 1.875 1.00 0.00 C ATOM 553 CG LEU A 42 -2.017 10.750 0.775 1.00 0.00 C ATOM 554 CD1 LEU A 42 -1.634 12.216 0.645 1.00 0.00 C ATOM 555 CD2 LEU A 42 -1.827 10.027 -0.550 1.00 0.00 C ATOM 0 H LEU A 42 -3.110 9.243 3.287 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.502 8.070 1.167 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.359 10.619 2.806 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.140 10.179 1.627 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.071 10.695 1.048 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.229 12.679 -0.143 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.822 12.726 1.589 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.576 12.295 0.395 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.418 10.520 -1.322 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.774 10.051 -0.830 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.153 8.992 -0.449 1.00 0.00 H new ATOM 567 N TYR A 43 0.403 7.109 2.406 1.00 0.00 N ATOM 568 CA TYR A 43 1.486 6.455 3.131 1.00 0.00 C ATOM 569 C TYR A 43 2.790 6.524 2.342 1.00 0.00 C ATOM 570 O TYR A 43 2.911 5.934 1.268 1.00 0.00 O ATOM 571 CB TYR A 43 1.127 4.996 3.418 1.00 0.00 C ATOM 572 CG TYR A 43 0.300 4.811 4.670 1.00 0.00 C ATOM 573 CD1 TYR A 43 0.906 4.681 5.914 1.00 0.00 C ATOM 574 CD2 TYR A 43 -1.087 4.764 4.609 1.00 0.00 C ATOM 575 CE1 TYR A 43 0.154 4.512 7.061 1.00 0.00 C ATOM 576 CE2 TYR A 43 -1.847 4.596 5.751 1.00 0.00 C ATOM 577 CZ TYR A 43 -1.222 4.470 6.974 1.00 0.00 C ATOM 578 OH TYR A 43 -1.976 4.301 8.113 1.00 0.00 O ATOM 0 H TYR A 43 0.324 6.834 1.427 1.00 0.00 H new ATOM 0 HA TYR A 43 1.626 6.981 4.076 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.579 4.591 2.567 1.00 0.00 H new ATOM 0 HB3 TYR A 43 2.045 4.416 3.510 1.00 0.00 H new ATOM 0 HD1 TYR A 43 1.983 4.713 5.985 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.580 4.860 3.653 1.00 0.00 H new ATOM 0 HE1 TYR A 43 0.641 4.413 8.020 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.925 4.564 5.686 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.927 4.295 7.878 1.00 0.00 H new ATOM 588 N HIS A 44 3.764 7.248 2.884 1.00 0.00 N ATOM 589 CA HIS A 44 5.061 7.394 2.232 1.00 0.00 C ATOM 590 C HIS A 44 5.709 6.032 2.000 1.00 0.00 C ATOM 591 O HIS A 44 5.872 5.246 2.932 1.00 0.00 O ATOM 592 CB HIS A 44 5.984 8.274 3.076 1.00 0.00 C ATOM 593 CG HIS A 44 5.984 9.713 2.660 1.00 0.00 C ATOM 594 ND1 HIS A 44 5.564 10.735 3.486 1.00 0.00 N ATOM 595 CD2 HIS A 44 6.359 10.299 1.499 1.00 0.00 C ATOM 596 CE1 HIS A 44 5.679 11.887 2.849 1.00 0.00 C ATOM 597 NE2 HIS A 44 6.159 11.650 1.642 1.00 0.00 N ATOM 0 H HIS A 44 3.680 7.742 3.772 1.00 0.00 H new ATOM 0 HA HIS A 44 4.902 7.871 1.265 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.682 8.206 4.121 1.00 0.00 H new ATOM 0 HB3 HIS A 44 7.001 7.886 3.013 1.00 0.00 H new ATOM 0 HD1 HIS A 44 5.219 10.620 4.439 1.00 0.00 H new ATOM 0 HD2 HIS A 44 6.744 9.798 0.623 1.00 0.00 H new ATOM 0 HE1 HIS A 44 5.424 12.858 3.248 1.00 0.00 H new ATOM 605 N GLN A 45 6.076 5.762 0.751 1.00 0.00 N ATOM 606 CA GLN A 45 6.704 4.494 0.398 1.00 0.00 C ATOM 607 C GLN A 45 7.652 4.031 1.499 1.00 0.00 C ATOM 608 O GLN A 45 7.887 2.835 1.667 1.00 0.00 O ATOM 609 CB GLN A 45 7.464 4.629 -0.923 1.00 0.00 C ATOM 610 CG GLN A 45 6.561 4.649 -2.145 1.00 0.00 C ATOM 611 CD GLN A 45 7.336 4.566 -3.445 1.00 0.00 C ATOM 612 OE1 GLN A 45 6.773 5.130 -4.508 1.00 0.00 O flip ATOM 613 NE2 GLN A 45 8.429 4.001 -3.495 1.00 0.00 N flip ATOM 0 H GLN A 45 5.950 6.403 -0.032 1.00 0.00 H new ATOM 0 HA GLN A 45 5.919 3.747 0.283 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.053 5.546 -0.902 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.167 3.801 -1.014 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.862 3.814 -2.089 1.00 0.00 H new ATOM 0 HG3 GLN A 45 5.967 5.563 -2.138 1.00 0.00 H new ATOM 0 HE21 GLN A 45 8.825 3.581 -2.654 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.938 3.953 -4.377 1.00 0.00 H new ATOM 622 N ASP A 46 8.194 4.987 2.246 1.00 0.00 N ATOM 623 CA ASP A 46 9.117 4.677 3.332 1.00 0.00 C ATOM 624 C ASP A 46 8.375 4.562 4.660 1.00 0.00 C ATOM 625 O ASP A 46 8.328 3.492 5.267 1.00 0.00 O ATOM 626 CB ASP A 46 10.201 5.751 3.431 1.00 0.00 C ATOM 627 CG ASP A 46 9.679 7.134 3.094 1.00 0.00 C ATOM 628 OD1 ASP A 46 9.102 7.785 3.990 1.00 0.00 O ATOM 629 OD2 ASP A 46 9.848 7.565 1.934 1.00 0.00 O ATOM 0 H ASP A 46 8.010 5.982 2.120 1.00 0.00 H new ATOM 0 HA ASP A 46 9.586 3.717 3.114 1.00 0.00 H new ATOM 0 HB2 ASP A 46 10.611 5.757 4.441 1.00 0.00 H new ATOM 0 HB3 ASP A 46 11.019 5.500 2.756 1.00 0.00 H new ATOM 634 N CYS A 47 7.795 5.672 5.106 1.00 0.00 N ATOM 635 CA CYS A 47 7.056 5.698 6.362 1.00 0.00 C ATOM 636 C CYS A 47 6.292 4.393 6.571 1.00 0.00 C ATOM 637 O CYS A 47 6.210 3.881 7.687 1.00 0.00 O ATOM 638 CB CYS A 47 6.085 6.879 6.382 1.00 0.00 C ATOM 639 SG CYS A 47 6.897 8.509 6.438 1.00 0.00 S ATOM 0 H CYS A 47 7.823 6.566 4.615 1.00 0.00 H new ATOM 0 HA CYS A 47 7.773 5.813 7.175 1.00 0.00 H new ATOM 0 HB2 CYS A 47 5.452 6.830 5.496 1.00 0.00 H new ATOM 0 HB3 CYS A 47 5.429 6.782 7.247 1.00 0.00 H new ATOM 0 HG CYS A 47 7.825 8.563 5.529 1.00 0.00 H new ATOM 644 N HIS A 48 5.735 3.861 5.488 1.00 0.00 N ATOM 645 CA HIS A 48 4.978 2.616 5.551 1.00 0.00 C ATOM 646 C HIS A 48 5.870 1.460 5.993 1.00 0.00 C ATOM 647 O HIS A 48 7.092 1.519 5.861 1.00 0.00 O ATOM 648 CB HIS A 48 4.355 2.303 4.190 1.00 0.00 C ATOM 649 CG HIS A 48 3.070 1.538 4.281 1.00 0.00 C ATOM 650 ND1 HIS A 48 2.803 0.423 3.515 1.00 0.00 N ATOM 651 CD2 HIS A 48 1.977 1.733 5.054 1.00 0.00 C ATOM 652 CE1 HIS A 48 1.600 -0.034 3.813 1.00 0.00 C ATOM 653 NE2 HIS A 48 1.077 0.743 4.744 1.00 0.00 N ATOM 0 H HIS A 48 5.794 4.272 4.556 1.00 0.00 H new ATOM 0 HA HIS A 48 4.183 2.740 6.286 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.175 3.237 3.658 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.068 1.731 3.596 1.00 0.00 H new ATOM 0 HD1 HIS A 48 3.435 0.015 2.826 1.00 0.00 H new ATOM 0 HD2 HIS A 48 1.838 2.521 5.780 1.00 0.00 H new ATOM 0 HE1 HIS A 48 1.125 -0.897 3.370 1.00 0.00 H new ATOM 662 N LYS A 49 5.250 0.409 6.520 1.00 0.00 N ATOM 663 CA LYS A 49 5.987 -0.762 6.981 1.00 0.00 C ATOM 664 C LYS A 49 6.722 -1.433 5.826 1.00 0.00 C ATOM 665 O LYS A 49 7.951 -1.424 5.751 1.00 0.00 O ATOM 666 CB LYS A 49 5.034 -1.761 7.643 1.00 0.00 C ATOM 667 CG LYS A 49 4.979 -1.639 9.156 1.00 0.00 C ATOM 668 CD LYS A 49 4.472 -2.918 9.800 1.00 0.00 C ATOM 669 CE LYS A 49 2.973 -3.084 9.604 1.00 0.00 C ATOM 670 NZ LYS A 49 2.432 -4.219 10.402 1.00 0.00 N ATOM 0 H LYS A 49 4.239 0.344 6.638 1.00 0.00 H new ATOM 0 HA LYS A 49 6.724 -0.431 7.713 1.00 0.00 H new ATOM 0 HB2 LYS A 49 4.032 -1.617 7.239 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.342 -2.773 7.380 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.972 -1.406 9.540 1.00 0.00 H new ATOM 0 HG3 LYS A 49 4.328 -0.809 9.432 1.00 0.00 H new ATOM 0 HD2 LYS A 49 4.993 -3.774 9.371 1.00 0.00 H new ATOM 0 HD3 LYS A 49 4.702 -2.906 10.865 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.465 -2.163 9.891 1.00 0.00 H new ATOM 0 HE3 LYS A 49 2.761 -3.249 8.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 1.408 -4.299 10.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.898 -5.102 10.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.612 -4.050 11.412 1.00 0.00 H new ATOM 684 N PRO A 50 5.954 -2.029 4.901 1.00 0.00 N ATOM 685 CA PRO A 50 6.512 -2.714 3.731 1.00 0.00 C ATOM 686 C PRO A 50 7.132 -1.743 2.732 1.00 0.00 C ATOM 687 O PRO A 50 6.424 -0.992 2.062 1.00 0.00 O ATOM 688 CB PRO A 50 5.296 -3.411 3.115 1.00 0.00 C ATOM 689 CG PRO A 50 4.129 -2.599 3.561 1.00 0.00 C ATOM 690 CD PRO A 50 4.483 -2.079 4.926 1.00 0.00 C ATOM 0 HA PRO A 50 7.318 -3.395 4.003 1.00 0.00 H new ATOM 0 HB2 PRO A 50 5.365 -3.441 2.028 1.00 0.00 H new ATOM 0 HB3 PRO A 50 5.215 -4.443 3.458 1.00 0.00 H new ATOM 0 HG2 PRO A 50 3.937 -1.779 2.869 1.00 0.00 H new ATOM 0 HG3 PRO A 50 3.223 -3.204 3.597 1.00 0.00 H new ATOM 0 HD2 PRO A 50 4.050 -1.095 5.106 1.00 0.00 H new ATOM 0 HD3 PRO A 50 4.117 -2.737 5.714 1.00 0.00 H new ATOM 698 N GLN A 51 8.458 -1.765 2.638 1.00 0.00 N ATOM 699 CA GLN A 51 9.173 -0.886 1.720 1.00 0.00 C ATOM 700 C GLN A 51 8.528 -0.901 0.338 1.00 0.00 C ATOM 701 O GLN A 51 8.713 -1.841 -0.434 1.00 0.00 O ATOM 702 CB GLN A 51 10.640 -1.307 1.616 1.00 0.00 C ATOM 703 CG GLN A 51 11.531 -0.673 2.671 1.00 0.00 C ATOM 704 CD GLN A 51 12.749 -1.517 2.991 1.00 0.00 C ATOM 705 OE1 GLN A 51 13.839 -1.277 2.470 1.00 0.00 O ATOM 706 NE2 GLN A 51 12.570 -2.512 3.851 1.00 0.00 N ATOM 0 H GLN A 51 9.058 -2.381 3.186 1.00 0.00 H new ATOM 0 HA GLN A 51 9.121 0.129 2.114 1.00 0.00 H new ATOM 0 HB2 GLN A 51 10.705 -2.392 1.702 1.00 0.00 H new ATOM 0 HB3 GLN A 51 11.016 -1.042 0.628 1.00 0.00 H new ATOM 0 HG2 GLN A 51 11.855 0.309 2.325 1.00 0.00 H new ATOM 0 HG3 GLN A 51 10.953 -0.516 3.582 1.00 0.00 H new ATOM 0 HE21 GLN A 51 11.649 -2.674 4.258 1.00 0.00 H new ATOM 0 HE22 GLN A 51 13.353 -3.114 4.104 1.00 0.00 H new ATOM 715 N VAL A 52 7.769 0.147 0.033 1.00 0.00 N ATOM 716 CA VAL A 52 7.096 0.255 -1.256 1.00 0.00 C ATOM 717 C VAL A 52 8.076 0.652 -2.355 1.00 0.00 C ATOM 718 O VAL A 52 8.934 1.512 -2.156 1.00 0.00 O ATOM 719 CB VAL A 52 5.951 1.283 -1.207 1.00 0.00 C ATOM 720 CG1 VAL A 52 5.294 1.416 -2.573 1.00 0.00 C ATOM 721 CG2 VAL A 52 4.929 0.892 -0.151 1.00 0.00 C ATOM 0 H VAL A 52 7.605 0.934 0.661 1.00 0.00 H new ATOM 0 HA VAL A 52 6.681 -0.728 -1.481 1.00 0.00 H new ATOM 0 HB VAL A 52 6.368 2.253 -0.935 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.487 2.147 -2.519 1.00 0.00 H new ATOM 0 HG12 VAL A 52 6.034 1.746 -3.302 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.890 0.451 -2.878 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.127 1.630 -0.130 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.515 -0.088 -0.390 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.412 0.853 0.826 1.00 0.00 H new ATOM 731 N THR A 53 7.941 0.021 -3.517 1.00 0.00 N ATOM 732 CA THR A 53 8.814 0.307 -4.648 1.00 0.00 C ATOM 733 C THR A 53 8.160 1.292 -5.611 1.00 0.00 C ATOM 734 O THR A 53 7.010 1.688 -5.423 1.00 0.00 O ATOM 735 CB THR A 53 9.180 -0.977 -5.415 1.00 0.00 C ATOM 736 OG1 THR A 53 7.998 -1.578 -5.957 1.00 0.00 O ATOM 737 CG2 THR A 53 9.886 -1.969 -4.503 1.00 0.00 C ATOM 0 H THR A 53 7.235 -0.692 -3.699 1.00 0.00 H new ATOM 0 HA THR A 53 9.723 0.749 -4.241 1.00 0.00 H new ATOM 0 HB THR A 53 9.856 -0.709 -6.227 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.977 -2.529 -5.722 1.00 0.00 H new ATOM 0 HG21 THR A 53 10.135 -2.868 -5.067 1.00 0.00 H new ATOM 0 HG22 THR A 53 10.800 -1.520 -4.115 1.00 0.00 H new ATOM 0 HG23 THR A 53 9.230 -2.231 -3.673 1.00 0.00 H new ATOM 745 N ASP A 54 8.899 1.682 -6.644 1.00 0.00 N ATOM 746 CA ASP A 54 8.390 2.619 -7.638 1.00 0.00 C ATOM 747 C ASP A 54 7.396 1.935 -8.571 1.00 0.00 C ATOM 748 O ASP A 54 6.240 2.346 -8.674 1.00 0.00 O ATOM 749 CB ASP A 54 9.544 3.213 -8.448 1.00 0.00 C ATOM 750 CG ASP A 54 10.298 4.283 -7.684 1.00 0.00 C ATOM 751 OD1 ASP A 54 10.495 4.113 -6.462 1.00 0.00 O ATOM 752 OD2 ASP A 54 10.691 5.291 -8.307 1.00 0.00 O ATOM 0 H ASP A 54 9.853 1.363 -6.815 1.00 0.00 H new ATOM 0 HA ASP A 54 7.874 3.423 -7.113 1.00 0.00 H new ATOM 0 HB2 ASP A 54 10.234 2.417 -8.729 1.00 0.00 H new ATOM 0 HB3 ASP A 54 9.154 3.638 -9.373 1.00 0.00 H new ATOM 757 N LYS A 55 7.854 0.889 -9.251 1.00 0.00 N ATOM 758 CA LYS A 55 7.007 0.146 -10.176 1.00 0.00 C ATOM 759 C LYS A 55 5.564 0.108 -9.681 1.00 0.00 C ATOM 760 O LYS A 55 4.626 0.128 -10.476 1.00 0.00 O ATOM 761 CB LYS A 55 7.535 -1.279 -10.351 1.00 0.00 C ATOM 762 CG LYS A 55 6.902 -2.284 -9.404 1.00 0.00 C ATOM 763 CD LYS A 55 7.311 -3.707 -9.745 1.00 0.00 C ATOM 764 CE LYS A 55 6.717 -4.708 -8.766 1.00 0.00 C ATOM 765 NZ LYS A 55 7.607 -4.932 -7.594 1.00 0.00 N ATOM 0 H LYS A 55 8.808 0.537 -9.178 1.00 0.00 H new ATOM 0 HA LYS A 55 7.029 0.656 -11.139 1.00 0.00 H new ATOM 0 HB2 LYS A 55 7.358 -1.599 -11.378 1.00 0.00 H new ATOM 0 HB3 LYS A 55 8.614 -1.279 -10.198 1.00 0.00 H new ATOM 0 HG2 LYS A 55 7.197 -2.055 -8.380 1.00 0.00 H new ATOM 0 HG3 LYS A 55 5.817 -2.195 -9.451 1.00 0.00 H new ATOM 0 HD2 LYS A 55 6.984 -3.948 -10.757 1.00 0.00 H new ATOM 0 HD3 LYS A 55 8.398 -3.787 -9.734 1.00 0.00 H new ATOM 0 HE2 LYS A 55 5.747 -4.348 -8.422 1.00 0.00 H new ATOM 0 HE3 LYS A 55 6.543 -5.655 -9.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 7.167 -5.620 -6.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 8.524 -5.300 -7.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 7.753 -4.033 -7.092 1.00 0.00 H new ATOM 779 N GLU A 56 5.397 0.053 -8.363 1.00 0.00 N ATOM 780 CA GLU A 56 4.068 0.013 -7.764 1.00 0.00 C ATOM 781 C GLU A 56 3.285 1.281 -8.092 1.00 0.00 C ATOM 782 O GLU A 56 2.294 1.241 -8.821 1.00 0.00 O ATOM 783 CB GLU A 56 4.173 -0.157 -6.247 1.00 0.00 C ATOM 784 CG GLU A 56 4.538 -1.567 -5.816 1.00 0.00 C ATOM 785 CD GLU A 56 3.633 -2.617 -6.430 1.00 0.00 C ATOM 786 OE1 GLU A 56 3.911 -3.050 -7.568 1.00 0.00 O ATOM 787 OE2 GLU A 56 2.645 -3.007 -5.772 1.00 0.00 O ATOM 0 H GLU A 56 6.164 0.035 -7.691 1.00 0.00 H new ATOM 0 HA GLU A 56 3.535 -0.841 -8.182 1.00 0.00 H new ATOM 0 HB2 GLU A 56 4.921 0.536 -5.863 1.00 0.00 H new ATOM 0 HB3 GLU A 56 3.221 0.118 -5.792 1.00 0.00 H new ATOM 0 HG2 GLU A 56 5.571 -1.773 -6.098 1.00 0.00 H new ATOM 0 HG3 GLU A 56 4.484 -1.636 -4.730 1.00 0.00 H new ATOM 794 N VAL A 57 3.736 2.406 -7.546 1.00 0.00 N ATOM 795 CA VAL A 57 3.079 3.686 -7.780 1.00 0.00 C ATOM 796 C VAL A 57 2.960 3.979 -9.272 1.00 0.00 C ATOM 797 O VAL A 57 1.995 4.598 -9.718 1.00 0.00 O ATOM 798 CB VAL A 57 3.840 4.840 -7.101 1.00 0.00 C ATOM 799 CG1 VAL A 57 3.885 4.637 -5.594 1.00 0.00 C ATOM 800 CG2 VAL A 57 5.244 4.961 -7.673 1.00 0.00 C ATOM 0 H VAL A 57 4.554 2.457 -6.939 1.00 0.00 H new ATOM 0 HA VAL A 57 2.082 3.613 -7.346 1.00 0.00 H new ATOM 0 HB VAL A 57 3.309 5.770 -7.302 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.427 5.462 -5.132 1.00 0.00 H new ATOM 0 HG12 VAL A 57 2.869 4.604 -5.201 1.00 0.00 H new ATOM 0 HG13 VAL A 57 4.392 3.699 -5.368 1.00 0.00 H new ATOM 0 HG21 VAL A 57 5.768 5.781 -7.182 1.00 0.00 H new ATOM 0 HG22 VAL A 57 5.787 4.031 -7.504 1.00 0.00 H new ATOM 0 HG23 VAL A 57 5.185 5.157 -8.744 1.00 0.00 H new ATOM 810 N ASN A 58 3.948 3.528 -10.038 1.00 0.00 N ATOM 811 CA ASN A 58 3.955 3.741 -11.481 1.00 0.00 C ATOM 812 C ASN A 58 2.692 3.172 -12.121 1.00 0.00 C ATOM 813 O ASN A 58 2.053 3.826 -12.946 1.00 0.00 O ATOM 814 CB ASN A 58 5.192 3.095 -12.107 1.00 0.00 C ATOM 815 CG ASN A 58 6.423 3.973 -11.992 1.00 0.00 C ATOM 816 OD1 ASN A 58 6.836 4.613 -12.959 1.00 0.00 O ATOM 817 ND2 ASN A 58 7.017 4.006 -10.804 1.00 0.00 N ATOM 0 H ASN A 58 4.754 3.013 -9.684 1.00 0.00 H new ATOM 0 HA ASN A 58 3.982 4.815 -11.664 1.00 0.00 H new ATOM 0 HB2 ASN A 58 5.384 2.139 -11.621 1.00 0.00 H new ATOM 0 HB3 ASN A 58 4.996 2.885 -13.158 1.00 0.00 H new ATOM 0 HD21 ASN A 58 7.850 4.578 -10.666 1.00 0.00 H new ATOM 0 HD22 ASN A 58 6.640 3.459 -10.030 1.00 0.00 H new ATOM 824 N ASP A 59 2.337 1.952 -11.733 1.00 0.00 N ATOM 825 CA ASP A 59 1.150 1.295 -12.267 1.00 0.00 C ATOM 826 C ASP A 59 -0.108 2.093 -11.936 1.00 0.00 C ATOM 827 O ASP A 59 -0.501 2.226 -10.777 1.00 0.00 O ATOM 828 CB ASP A 59 1.030 -0.123 -11.708 1.00 0.00 C ATOM 829 CG ASP A 59 0.110 -0.997 -12.538 1.00 0.00 C ATOM 830 OD1 ASP A 59 0.019 -0.769 -13.763 1.00 0.00 O ATOM 831 OD2 ASP A 59 -0.518 -1.910 -11.963 1.00 0.00 O ATOM 0 H ASP A 59 2.854 1.398 -11.051 1.00 0.00 H new ATOM 0 HA ASP A 59 1.251 1.242 -13.351 1.00 0.00 H new ATOM 0 HB2 ASP A 59 2.019 -0.579 -11.666 1.00 0.00 H new ATOM 0 HB3 ASP A 59 0.657 -0.077 -10.685 1.00 0.00 H new ATOM 836 N PRO A 60 -0.754 2.639 -12.977 1.00 0.00 N ATOM 837 CA PRO A 60 -1.976 3.433 -12.822 1.00 0.00 C ATOM 838 C PRO A 60 -3.170 2.584 -12.399 1.00 0.00 C ATOM 839 O PRO A 60 -3.984 3.005 -11.577 1.00 0.00 O ATOM 840 CB PRO A 60 -2.201 4.015 -14.220 1.00 0.00 C ATOM 841 CG PRO A 60 -1.527 3.058 -15.141 1.00 0.00 C ATOM 842 CD PRO A 60 -0.342 2.521 -14.386 1.00 0.00 C ATOM 0 HA PRO A 60 -1.875 4.188 -12.042 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -3.264 4.101 -14.447 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.775 5.014 -14.306 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.203 2.253 -15.430 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -1.212 3.555 -16.059 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -0.128 1.487 -14.657 1.00 0.00 H new ATOM 0 HD3 PRO A 60 0.560 3.098 -14.591 1.00 0.00 H new ATOM 850 N ARG A 61 -3.269 1.386 -12.967 1.00 0.00 N ATOM 851 CA ARG A 61 -4.364 0.478 -12.649 1.00 0.00 C ATOM 852 C ARG A 61 -3.959 -0.498 -11.549 1.00 0.00 C ATOM 853 O ARG A 61 -4.374 -1.658 -11.550 1.00 0.00 O ATOM 854 CB ARG A 61 -4.794 -0.294 -13.898 1.00 0.00 C ATOM 855 CG ARG A 61 -3.669 -1.090 -14.539 1.00 0.00 C ATOM 856 CD ARG A 61 -3.954 -1.376 -16.005 1.00 0.00 C ATOM 857 NE ARG A 61 -4.852 -2.514 -16.176 1.00 0.00 N ATOM 858 CZ ARG A 61 -5.178 -3.021 -17.360 1.00 0.00 C ATOM 859 NH1 ARG A 61 -4.681 -2.495 -18.471 1.00 0.00 N ATOM 860 NH2 ARG A 61 -6.003 -4.059 -17.434 1.00 0.00 N ATOM 0 H ARG A 61 -2.604 1.022 -13.650 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.204 1.073 -12.291 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -5.604 -0.974 -13.634 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -5.193 0.408 -14.630 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -2.734 -0.537 -14.450 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -3.536 -2.030 -14.003 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -4.396 -0.493 -16.467 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -3.016 -1.573 -16.525 1.00 0.00 H new ATOM 0 HE ARG A 61 -5.251 -2.943 -15.341 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -4.046 -1.698 -18.418 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -4.934 -2.887 -19.378 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -6.387 -4.467 -16.582 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -6.253 -4.448 -18.343 1.00 0.00 H new ATOM 874 N LEU A 62 -3.148 -0.022 -10.612 1.00 0.00 N ATOM 875 CA LEU A 62 -2.686 -0.853 -9.505 1.00 0.00 C ATOM 876 C LEU A 62 -3.479 -0.559 -8.236 1.00 0.00 C ATOM 877 O LEU A 62 -3.950 0.560 -8.030 1.00 0.00 O ATOM 878 CB LEU A 62 -1.195 -0.619 -9.254 1.00 0.00 C ATOM 879 CG LEU A 62 -0.725 -0.776 -7.808 1.00 0.00 C ATOM 880 CD1 LEU A 62 0.684 -1.347 -7.763 1.00 0.00 C ATOM 881 CD2 LEU A 62 -0.784 0.559 -7.080 1.00 0.00 C ATOM 0 H LEU A 62 -2.796 0.935 -10.596 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.843 -1.897 -9.776 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.629 -1.312 -9.876 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.944 0.387 -9.589 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.394 -1.473 -7.303 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.001 -1.452 -6.725 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.696 -2.324 -8.246 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.366 -0.675 -8.285 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.446 0.428 -6.052 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -0.139 1.278 -7.585 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -1.809 0.929 -7.080 1.00 0.00 H new ATOM 893 N VAL A 63 -3.620 -1.570 -7.385 1.00 0.00 N ATOM 894 CA VAL A 63 -4.353 -1.420 -6.134 1.00 0.00 C ATOM 895 C VAL A 63 -3.422 -1.547 -4.933 1.00 0.00 C ATOM 896 O VAL A 63 -2.922 -2.632 -4.635 1.00 0.00 O ATOM 897 CB VAL A 63 -5.476 -2.467 -6.012 1.00 0.00 C ATOM 898 CG1 VAL A 63 -4.905 -3.874 -6.087 1.00 0.00 C ATOM 899 CG2 VAL A 63 -6.253 -2.266 -4.719 1.00 0.00 C ATOM 0 H VAL A 63 -3.236 -2.502 -7.539 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.795 -0.424 -6.144 1.00 0.00 H new ATOM 0 HB VAL A 63 -6.164 -2.335 -6.847 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -5.713 -4.600 -5.999 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -4.397 -4.010 -7.042 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -4.194 -4.022 -5.274 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -7.043 -3.014 -4.649 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -5.578 -2.370 -3.869 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -6.695 -1.270 -4.711 1.00 0.00 H new ATOM 909 N TRP A 64 -3.195 -0.433 -4.247 1.00 0.00 N ATOM 910 CA TRP A 64 -2.324 -0.420 -3.077 1.00 0.00 C ATOM 911 C TRP A 64 -3.141 -0.427 -1.790 1.00 0.00 C ATOM 912 O TRP A 64 -4.277 0.046 -1.762 1.00 0.00 O ATOM 913 CB TRP A 64 -1.410 0.806 -3.110 1.00 0.00 C ATOM 914 CG TRP A 64 -0.263 0.718 -2.150 1.00 0.00 C ATOM 915 CD1 TRP A 64 0.914 0.051 -2.339 1.00 0.00 C ATOM 916 CD2 TRP A 64 -0.183 1.315 -0.851 1.00 0.00 C ATOM 917 NE1 TRP A 64 1.720 0.197 -1.236 1.00 0.00 N ATOM 918 CE2 TRP A 64 1.070 0.969 -0.309 1.00 0.00 C ATOM 919 CE3 TRP A 64 -1.048 2.110 -0.094 1.00 0.00 C ATOM 920 CZ2 TRP A 64 1.476 1.390 0.954 1.00 0.00 C ATOM 921 CZ3 TRP A 64 -0.644 2.527 1.160 1.00 0.00 C ATOM 922 CH2 TRP A 64 0.610 2.167 1.673 1.00 0.00 C ATOM 0 H TRP A 64 -3.602 0.473 -4.480 1.00 0.00 H new ATOM 0 HA TRP A 64 -1.712 -1.321 -3.101 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -1.020 0.932 -4.120 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -1.998 1.695 -2.882 1.00 0.00 H new ATOM 0 HD1 TRP A 64 1.173 -0.509 -3.225 1.00 0.00 H new ATOM 0 HE1 TRP A 64 2.651 -0.204 -1.125 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -2.015 2.393 -0.482 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 2.441 1.113 1.352 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -1.305 3.140 1.754 1.00 0.00 H new ATOM 0 HH2 TRP A 64 0.898 2.510 2.656 1.00 0.00 H new ATOM 933 N TYR A 65 -2.556 -0.966 -0.726 1.00 0.00 N ATOM 934 CA TYR A 65 -3.231 -1.036 0.564 1.00 0.00 C ATOM 935 C TYR A 65 -2.251 -0.786 1.706 1.00 0.00 C ATOM 936 O TYR A 65 -1.052 -1.032 1.576 1.00 0.00 O ATOM 937 CB TYR A 65 -3.900 -2.400 0.740 1.00 0.00 C ATOM 938 CG TYR A 65 -5.131 -2.587 -0.118 1.00 0.00 C ATOM 939 CD1 TYR A 65 -6.225 -1.741 0.009 1.00 0.00 C ATOM 940 CD2 TYR A 65 -5.198 -3.609 -1.058 1.00 0.00 C ATOM 941 CE1 TYR A 65 -7.352 -1.908 -0.772 1.00 0.00 C ATOM 942 CE2 TYR A 65 -6.320 -3.782 -1.845 1.00 0.00 C ATOM 943 CZ TYR A 65 -7.395 -2.930 -1.698 1.00 0.00 C ATOM 944 OH TYR A 65 -8.515 -3.099 -2.479 1.00 0.00 O ATOM 0 H TYR A 65 -1.616 -1.361 -0.732 1.00 0.00 H new ATOM 0 HA TYR A 65 -3.995 -0.259 0.588 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -3.179 -3.182 0.502 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -4.175 -2.528 1.787 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -6.194 -0.938 0.731 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -4.359 -4.279 -1.175 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -8.195 -1.242 -0.658 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -6.355 -4.580 -2.572 1.00 0.00 H new ATOM 0 HH TYR A 65 -8.383 -3.862 -3.080 1.00 0.00 H new ATOM 954 N CYS A 66 -2.771 -0.296 2.827 1.00 0.00 N ATOM 955 CA CYS A 66 -1.945 -0.013 3.994 1.00 0.00 C ATOM 956 C CYS A 66 -2.174 -1.051 5.088 1.00 0.00 C ATOM 957 O CYS A 66 -3.292 -1.525 5.284 1.00 0.00 O ATOM 958 CB CYS A 66 -2.250 1.387 4.532 1.00 0.00 C ATOM 959 SG CYS A 66 -3.924 1.568 5.226 1.00 0.00 S ATOM 0 H CYS A 66 -3.762 -0.087 2.951 1.00 0.00 H new ATOM 0 HA CYS A 66 -0.900 -0.059 3.688 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -1.520 1.636 5.302 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.122 2.110 3.726 1.00 0.00 H new ATOM 0 HG CYS A 66 -4.679 0.600 4.797 1.00 0.00 H new ATOM 964 N ALA A 67 -1.105 -1.401 5.797 1.00 0.00 N ATOM 965 CA ALA A 67 -1.189 -2.381 6.872 1.00 0.00 C ATOM 966 C ALA A 67 -2.542 -2.312 7.574 1.00 0.00 C ATOM 967 O ALA A 67 -3.245 -3.316 7.688 1.00 0.00 O ATOM 968 CB ALA A 67 -0.062 -2.167 7.872 1.00 0.00 C ATOM 0 H ALA A 67 -0.171 -1.020 5.646 1.00 0.00 H new ATOM 0 HA ALA A 67 -1.087 -3.374 6.433 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -0.138 -2.906 8.669 1.00 0.00 H new ATOM 0 HB2 ALA A 67 0.898 -2.275 7.367 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -0.138 -1.166 8.297 1.00 0.00 H new ATOM 974 N ARG A 68 -2.899 -1.121 8.043 1.00 0.00 N ATOM 975 CA ARG A 68 -4.166 -0.921 8.736 1.00 0.00 C ATOM 976 C ARG A 68 -5.250 -1.827 8.158 1.00 0.00 C ATOM 977 O ARG A 68 -5.968 -2.503 8.896 1.00 0.00 O ATOM 978 CB ARG A 68 -4.602 0.542 8.635 1.00 0.00 C ATOM 979 CG ARG A 68 -4.111 1.404 9.787 1.00 0.00 C ATOM 980 CD ARG A 68 -5.109 1.422 10.934 1.00 0.00 C ATOM 981 NE ARG A 68 -6.173 2.399 10.719 1.00 0.00 N ATOM 982 CZ ARG A 68 -6.886 2.936 11.702 1.00 0.00 C ATOM 983 NH1 ARG A 68 -6.651 2.593 12.961 1.00 0.00 N ATOM 984 NH2 ARG A 68 -7.838 3.819 11.427 1.00 0.00 N ATOM 0 H ARG A 68 -2.329 -0.280 7.956 1.00 0.00 H new ATOM 0 HA ARG A 68 -4.022 -1.178 9.785 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -4.233 0.958 7.698 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -5.690 0.586 8.597 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -3.153 1.026 10.143 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -3.941 2.422 9.435 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -5.546 0.430 11.050 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -4.588 1.652 11.864 1.00 0.00 H new ATOM 0 HE ARG A 68 -6.380 2.684 9.762 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -5.921 1.915 13.177 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -7.201 3.008 13.714 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -8.022 4.086 10.460 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -8.385 4.231 12.183 1.00 0.00 H new ATOM 998 N CYS A 69 -5.363 -1.835 6.834 1.00 0.00 N ATOM 999 CA CYS A 69 -6.359 -2.656 6.156 1.00 0.00 C ATOM 1000 C CYS A 69 -5.774 -4.011 5.767 1.00 0.00 C ATOM 1001 O CYS A 69 -6.372 -5.056 6.024 1.00 0.00 O ATOM 1002 CB CYS A 69 -6.881 -1.937 4.910 1.00 0.00 C ATOM 1003 SG CYS A 69 -5.586 -1.504 3.704 1.00 0.00 S ATOM 0 H CYS A 69 -4.777 -1.282 6.209 1.00 0.00 H new ATOM 0 HA CYS A 69 -7.187 -2.822 6.845 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -7.621 -2.571 4.421 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -7.395 -1.026 5.218 1.00 0.00 H new ATOM 0 HG CYS A 69 -4.445 -1.389 4.316 1.00 0.00 H new ATOM 1008 N THR A 70 -4.599 -3.985 5.144 1.00 0.00 N ATOM 1009 CA THR A 70 -3.933 -5.209 4.718 1.00 0.00 C ATOM 1010 C THR A 70 -4.041 -6.293 5.784 1.00 0.00 C ATOM 1011 O THR A 70 -4.157 -7.478 5.469 1.00 0.00 O ATOM 1012 CB THR A 70 -2.446 -4.959 4.405 1.00 0.00 C ATOM 1013 OG1 THR A 70 -2.309 -3.810 3.562 1.00 0.00 O ATOM 1014 CG2 THR A 70 -1.826 -6.170 3.724 1.00 0.00 C ATOM 0 H THR A 70 -4.090 -3.129 4.924 1.00 0.00 H new ATOM 0 HA THR A 70 -4.436 -5.544 3.811 1.00 0.00 H new ATOM 0 HB THR A 70 -1.924 -4.783 5.346 1.00 0.00 H new ATOM 0 HG1 THR A 70 -1.360 -3.657 3.369 1.00 0.00 H new ATOM 0 HG21 THR A 70 -0.776 -5.970 3.512 1.00 0.00 H new ATOM 0 HG22 THR A 70 -1.906 -7.037 4.380 1.00 0.00 H new ATOM 0 HG23 THR A 70 -2.352 -6.372 2.791 1.00 0.00 H new