USER MOD reduce.3.24.130724 H: found=0, std=0, add=398, rem=0, adj=16 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 -170:sc= 0.363 USER MOD Set 1.2: A 39 CYS SG : rot 35:sc= 0.606! USER MOD Set 1.3: A 66 CYS SG : rot -115:sc= -0.425 USER MOD Set 1.4: A 69 CYS SG : rot 84:sc= -1.5! USER MOD Set 2.1: A 19 CYS SG : rot -60:sc= 1.72 USER MOD Set 2.2: A 22 CYS SG : rot -44:sc= -1.86 USER MOD Set 2.3: A 44 HIS : no HE2:sc= -5.21! C(o=-6.6!,f=-13!) USER MOD Set 2.4: A 47 CYS SG : rot -163:sc= -1.25 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 MET CE :methyl -166:sc= -0.059 (180deg=-0.367) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.132 K(o=-0.13,f=-2.7!) USER MOD Single : A 37 GLN : amide:sc= -0.0404 X(o=-0.04,f=-0.04) USER MOD Single : A 40 HIS : no HD1:sc= -0.462 X(o=-0.46,f=-0.63) USER MOD Single : A 41 ASN : amide:sc= -5.26! C(o=-5.3!,f=-9.8!) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN :FLIP amide:sc= -4.81! C(o=-8.7!,f=-4.8!) USER MOD Single : A 48 HIS : no HE2:sc= -5.79 K(o=-5.8,f=-10!) 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 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 X(o=0,f=0) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0.00554 USER MOD ----------------------------------------------------------------- ATOM 186 N LEU A 17 -1.173 16.315 -0.211 1.00 0.00 N ATOM 187 CA LEU A 17 -0.353 15.259 -0.795 1.00 0.00 C ATOM 188 C LEU A 17 0.659 14.733 0.218 1.00 0.00 C ATOM 189 O LEU A 17 1.694 14.181 -0.153 1.00 0.00 O ATOM 190 CB LEU A 17 0.374 15.778 -2.037 1.00 0.00 C ATOM 191 CG LEU A 17 1.401 16.886 -1.800 1.00 0.00 C ATOM 192 CD1 LEU A 17 2.780 16.292 -1.559 1.00 0.00 C ATOM 193 CD2 LEU A 17 1.430 17.847 -2.979 1.00 0.00 C ATOM 0 HA LEU A 17 -1.011 14.439 -1.083 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.879 14.939 -2.515 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.371 16.146 -2.742 1.00 0.00 H new ATOM 0 HG LEU A 17 1.108 17.443 -0.910 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.498 17.095 -1.392 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.749 15.645 -0.682 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.083 15.710 -2.429 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.166 18.629 -2.793 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.699 17.304 -3.885 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.446 18.298 -3.105 1.00 0.00 H new ATOM 205 N ALA A 18 0.352 14.907 1.499 1.00 0.00 N ATOM 206 CA ALA A 18 1.232 14.447 2.566 1.00 0.00 C ATOM 207 C ALA A 18 0.726 13.141 3.170 1.00 0.00 C ATOM 208 O ALA A 18 -0.480 12.933 3.303 1.00 0.00 O ATOM 209 CB ALA A 18 1.360 15.514 3.642 1.00 0.00 C ATOM 0 H ALA A 18 -0.500 15.364 1.823 1.00 0.00 H new ATOM 0 HA ALA A 18 2.216 14.261 2.136 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.020 15.156 4.432 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.775 16.423 3.206 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.377 15.729 4.060 1.00 0.00 H new ATOM 215 N CYS A 19 1.656 12.264 3.534 1.00 0.00 N ATOM 216 CA CYS A 19 1.305 10.978 4.123 1.00 0.00 C ATOM 217 C CYS A 19 0.581 11.168 5.453 1.00 0.00 C ATOM 218 O CYS A 19 0.389 12.294 5.913 1.00 0.00 O ATOM 219 CB CYS A 19 2.560 10.128 4.329 1.00 0.00 C ATOM 220 SG CYS A 19 3.447 10.476 5.882 1.00 0.00 S ATOM 0 H CYS A 19 2.659 12.421 3.431 1.00 0.00 H new ATOM 0 HA CYS A 19 0.635 10.463 3.435 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.279 9.075 4.311 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.238 10.291 3.491 1.00 0.00 H new ATOM 0 HG CYS A 19 3.823 11.720 5.898 1.00 0.00 H new ATOM 225 N VAL A 20 0.183 10.058 6.068 1.00 0.00 N ATOM 226 CA VAL A 20 -0.518 10.102 7.346 1.00 0.00 C ATOM 227 C VAL A 20 0.403 9.697 8.491 1.00 0.00 C ATOM 228 O VAL A 20 0.060 9.855 9.663 1.00 0.00 O ATOM 229 CB VAL A 20 -1.750 9.178 7.342 1.00 0.00 C ATOM 230 CG1 VAL A 20 -1.492 7.946 6.489 1.00 0.00 C ATOM 231 CG2 VAL A 20 -2.125 8.785 8.763 1.00 0.00 C ATOM 0 H VAL A 20 0.334 9.118 5.702 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.845 11.131 7.493 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.589 9.721 6.906 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.374 7.306 6.499 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.276 8.251 5.465 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.640 7.397 6.891 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.998 8.132 8.742 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.290 8.260 9.228 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.356 9.681 9.339 1.00 0.00 H new ATOM 241 N VAL A 21 1.575 9.175 8.145 1.00 0.00 N ATOM 242 CA VAL A 21 2.548 8.749 9.144 1.00 0.00 C ATOM 243 C VAL A 21 3.257 9.946 9.766 1.00 0.00 C ATOM 244 O VAL A 21 2.970 10.332 10.899 1.00 0.00 O ATOM 245 CB VAL A 21 3.599 7.802 8.536 1.00 0.00 C ATOM 246 CG1 VAL A 21 4.625 7.398 9.584 1.00 0.00 C ATOM 247 CG2 VAL A 21 2.928 6.576 7.935 1.00 0.00 C ATOM 0 H VAL A 21 1.874 9.037 7.180 1.00 0.00 H new ATOM 0 HA VAL A 21 1.995 8.216 9.918 1.00 0.00 H new ATOM 0 HB VAL A 21 4.120 8.331 7.738 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.359 6.729 9.135 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.128 8.288 9.962 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.124 6.888 10.406 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.686 5.918 7.510 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.380 6.044 8.712 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.237 6.887 7.152 1.00 0.00 H new ATOM 257 N CYS A 22 4.186 10.531 9.017 1.00 0.00 N ATOM 258 CA CYS A 22 4.938 11.685 9.493 1.00 0.00 C ATOM 259 C CYS A 22 4.241 12.986 9.106 1.00 0.00 C ATOM 260 O CYS A 22 4.593 14.060 9.595 1.00 0.00 O ATOM 261 CB CYS A 22 6.358 11.665 8.924 1.00 0.00 C ATOM 262 SG CYS A 22 6.448 12.009 7.138 1.00 0.00 S ATOM 0 H CYS A 22 4.436 10.224 8.077 1.00 0.00 H new ATOM 0 HA CYS A 22 4.989 11.631 10.580 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.961 12.401 9.456 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.802 10.689 9.118 1.00 0.00 H new ATOM 0 HG CYS A 22 5.517 11.345 6.521 1.00 0.00 H new ATOM 267 N ARG A 23 3.252 12.881 8.225 1.00 0.00 N ATOM 268 CA ARG A 23 2.506 14.049 7.770 1.00 0.00 C ATOM 269 C ARG A 23 3.420 15.026 7.036 1.00 0.00 C ATOM 270 O ARG A 23 3.490 16.205 7.383 1.00 0.00 O ATOM 271 CB ARG A 23 1.842 14.749 8.957 1.00 0.00 C ATOM 272 CG ARG A 23 0.505 14.142 9.352 1.00 0.00 C ATOM 273 CD ARG A 23 0.074 14.597 10.737 1.00 0.00 C ATOM 274 NE ARG A 23 -1.050 13.815 11.245 1.00 0.00 N ATOM 275 CZ ARG A 23 -1.392 13.767 12.528 1.00 0.00 C ATOM 276 NH1 ARG A 23 -0.701 14.454 13.427 1.00 0.00 N ATOM 277 NH2 ARG A 23 -2.427 13.032 12.913 1.00 0.00 N ATOM 0 H ARG A 23 2.948 11.999 7.812 1.00 0.00 H new ATOM 0 HA ARG A 23 1.735 13.710 7.078 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.516 14.712 9.813 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.696 15.801 8.712 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.254 14.425 8.622 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.578 13.055 9.331 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.915 14.511 11.425 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.204 15.650 10.702 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.603 13.276 10.578 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.095 15.021 13.134 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.965 14.416 14.411 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.961 12.503 12.224 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.689 12.996 13.898 1.00 0.00 H new ATOM 291 N GLN A 24 4.119 14.526 6.022 1.00 0.00 N ATOM 292 CA GLN A 24 5.029 15.355 5.240 1.00 0.00 C ATOM 293 C GLN A 24 4.803 15.152 3.746 1.00 0.00 C ATOM 294 O GLN A 24 4.034 14.283 3.337 1.00 0.00 O ATOM 295 CB GLN A 24 6.481 15.032 5.597 1.00 0.00 C ATOM 296 CG GLN A 24 6.851 15.392 7.027 1.00 0.00 C ATOM 297 CD GLN A 24 8.315 15.757 7.176 1.00 0.00 C ATOM 298 OE1 GLN A 24 9.139 14.923 7.554 1.00 0.00 O ATOM 299 NE2 GLN A 24 8.647 17.008 6.880 1.00 0.00 N ATOM 0 H GLN A 24 4.073 13.552 5.723 1.00 0.00 H new ATOM 0 HA GLN A 24 4.827 16.399 5.481 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.656 13.967 5.442 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.142 15.566 4.914 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.236 16.229 7.358 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.622 14.550 7.681 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.932 17.666 6.570 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.617 17.311 6.962 1.00 0.00 H new ATOM 308 N MET A 25 5.477 15.961 2.935 1.00 0.00 N ATOM 309 CA MET A 25 5.350 15.869 1.485 1.00 0.00 C ATOM 310 C MET A 25 6.689 15.523 0.843 1.00 0.00 C ATOM 311 O MET A 25 6.780 15.347 -0.373 1.00 0.00 O ATOM 312 CB MET A 25 4.822 17.186 0.914 1.00 0.00 C ATOM 313 CG MET A 25 3.486 17.611 1.501 1.00 0.00 C ATOM 314 SD MET A 25 2.760 19.014 0.633 1.00 0.00 S ATOM 315 CE MET A 25 4.016 20.263 0.898 1.00 0.00 C ATOM 0 H MET A 25 6.116 16.687 3.257 1.00 0.00 H new ATOM 0 HA MET A 25 4.642 15.073 1.257 1.00 0.00 H new ATOM 0 HB2 MET A 25 5.556 17.971 1.096 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.720 17.089 -0.167 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.794 16.770 1.466 1.00 0.00 H new ATOM 0 HG3 MET A 25 3.621 17.869 2.551 1.00 0.00 H new ATOM 0 HE1 MET A 25 3.613 21.244 0.644 1.00 0.00 H new ATOM 0 HE2 MET A 25 4.321 20.256 1.944 1.00 0.00 H new ATOM 0 HE3 MET A 25 4.879 20.051 0.267 1.00 0.00 H new ATOM 325 N THR A 26 7.729 15.427 1.666 1.00 0.00 N ATOM 326 CA THR A 26 9.063 15.103 1.178 1.00 0.00 C ATOM 327 C THR A 26 9.066 13.782 0.417 1.00 0.00 C ATOM 328 O THR A 26 8.651 12.750 0.945 1.00 0.00 O ATOM 329 CB THR A 26 10.079 15.019 2.333 1.00 0.00 C ATOM 330 OG1 THR A 26 10.080 16.244 3.075 1.00 0.00 O ATOM 331 CG2 THR A 26 11.478 14.739 1.805 1.00 0.00 C ATOM 0 H THR A 26 7.672 15.569 2.674 1.00 0.00 H new ATOM 0 HA THR A 26 9.356 15.908 0.504 1.00 0.00 H new ATOM 0 HB THR A 26 9.784 14.199 2.987 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.727 16.182 3.808 1.00 0.00 H new ATOM 0 HG21 THR A 26 12.178 14.684 2.639 1.00 0.00 H new ATOM 0 HG22 THR A 26 11.481 13.791 1.266 1.00 0.00 H new ATOM 0 HG23 THR A 26 11.780 15.541 1.131 1.00 0.00 H new ATOM 339 N VAL A 27 9.536 13.821 -0.825 1.00 0.00 N ATOM 340 CA VAL A 27 9.594 12.626 -1.659 1.00 0.00 C ATOM 341 C VAL A 27 10.830 12.637 -2.550 1.00 0.00 C ATOM 342 O VAL A 27 11.490 13.665 -2.701 1.00 0.00 O ATOM 343 CB VAL A 27 8.339 12.497 -2.542 1.00 0.00 C ATOM 344 CG1 VAL A 27 7.124 12.148 -1.696 1.00 0.00 C ATOM 345 CG2 VAL A 27 8.104 13.780 -3.325 1.00 0.00 C ATOM 0 H VAL A 27 9.882 14.667 -1.277 1.00 0.00 H new ATOM 0 HA VAL A 27 9.644 11.771 -0.984 1.00 0.00 H new ATOM 0 HB VAL A 27 8.499 11.688 -3.255 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.247 12.061 -2.337 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.296 11.200 -1.186 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.957 12.932 -0.958 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.213 13.671 -3.943 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.965 14.609 -2.631 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.966 13.981 -3.962 1.00 0.00 H new ATOM 355 N ALA A 28 11.138 11.487 -3.139 1.00 0.00 N ATOM 356 CA ALA A 28 12.295 11.364 -4.018 1.00 0.00 C ATOM 357 C ALA A 28 12.349 9.984 -4.666 1.00 0.00 C ATOM 358 O ALA A 28 11.589 9.087 -4.300 1.00 0.00 O ATOM 359 CB ALA A 28 13.577 11.637 -3.245 1.00 0.00 C ATOM 0 H ALA A 28 10.603 10.626 -3.024 1.00 0.00 H new ATOM 0 HA ALA A 28 12.197 12.105 -4.811 1.00 0.00 H new ATOM 0 HB1 ALA A 28 14.432 11.542 -3.914 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.547 12.647 -2.836 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.671 10.918 -2.431 1.00 0.00 H new ATOM 397 N GLN A 32 8.769 7.595 -2.819 1.00 0.00 N ATOM 398 CA GLN A 32 7.612 8.384 -3.222 1.00 0.00 C ATOM 399 C GLN A 32 6.450 8.181 -2.255 1.00 0.00 C ATOM 400 O GLN A 32 6.585 7.492 -1.243 1.00 0.00 O ATOM 401 CB GLN A 32 7.181 8.008 -4.641 1.00 0.00 C ATOM 402 CG GLN A 32 8.082 8.583 -5.723 1.00 0.00 C ATOM 403 CD GLN A 32 7.800 10.047 -5.998 1.00 0.00 C ATOM 404 OE1 GLN A 32 7.196 10.740 -5.179 1.00 0.00 O ATOM 405 NE2 GLN A 32 8.239 10.527 -7.156 1.00 0.00 N ATOM 0 HA GLN A 32 7.897 9.436 -3.203 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.166 6.922 -4.732 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.161 8.356 -4.806 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.123 8.467 -5.423 1.00 0.00 H new ATOM 0 HG3 GLN A 32 7.950 8.012 -6.642 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.735 9.917 -7.806 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.080 11.506 -7.396 1.00 0.00 H new ATOM 414 N LEU A 33 5.310 8.784 -2.572 1.00 0.00 N ATOM 415 CA LEU A 33 4.124 8.669 -1.731 1.00 0.00 C ATOM 416 C LEU A 33 3.124 7.685 -2.330 1.00 0.00 C ATOM 417 O LEU A 33 3.128 7.436 -3.536 1.00 0.00 O ATOM 418 CB LEU A 33 3.465 10.038 -1.555 1.00 0.00 C ATOM 419 CG LEU A 33 3.969 10.880 -0.382 1.00 0.00 C ATOM 420 CD1 LEU A 33 3.816 12.362 -0.683 1.00 0.00 C ATOM 421 CD2 LEU A 33 3.226 10.514 0.895 1.00 0.00 C ATOM 0 H LEU A 33 5.182 9.358 -3.406 1.00 0.00 H new ATOM 0 HA LEU A 33 4.436 8.294 -0.756 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.607 10.608 -2.473 1.00 0.00 H new ATOM 0 HB3 LEU A 33 2.392 9.890 -1.435 1.00 0.00 H new ATOM 0 HG LEU A 33 5.028 10.668 -0.237 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.180 12.945 0.163 1.00 0.00 H new ATOM 0 HD12 LEU A 33 4.394 12.614 -1.572 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.765 12.591 -0.856 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.597 11.123 1.719 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.160 10.697 0.761 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.388 9.460 1.121 1.00 0.00 H new ATOM 433 N VAL A 34 2.267 7.128 -1.480 1.00 0.00 N ATOM 434 CA VAL A 34 1.259 6.174 -1.926 1.00 0.00 C ATOM 435 C VAL A 34 -0.105 6.494 -1.325 1.00 0.00 C ATOM 436 O VAL A 34 -0.197 7.124 -0.272 1.00 0.00 O ATOM 437 CB VAL A 34 1.648 4.731 -1.551 1.00 0.00 C ATOM 438 CG1 VAL A 34 0.733 3.734 -2.245 1.00 0.00 C ATOM 439 CG2 VAL A 34 3.104 4.464 -1.900 1.00 0.00 C ATOM 0 H VAL A 34 2.251 7.321 -0.479 1.00 0.00 H new ATOM 0 HA VAL A 34 1.202 6.257 -3.011 1.00 0.00 H new ATOM 0 HB VAL A 34 1.528 4.609 -0.474 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.023 2.720 -1.968 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.298 3.913 -1.940 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.817 3.853 -3.325 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.361 3.440 -1.628 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.253 4.604 -2.971 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.743 5.156 -1.351 1.00 0.00 H new ATOM 449 N GLU A 35 -1.161 6.054 -2.002 1.00 0.00 N ATOM 450 CA GLU A 35 -2.521 6.295 -1.534 1.00 0.00 C ATOM 451 C GLU A 35 -3.280 4.982 -1.368 1.00 0.00 C ATOM 452 O GLU A 35 -3.231 4.109 -2.236 1.00 0.00 O ATOM 453 CB GLU A 35 -3.267 7.208 -2.510 1.00 0.00 C ATOM 454 CG GLU A 35 -4.671 7.568 -2.055 1.00 0.00 C ATOM 455 CD GLU A 35 -5.486 8.230 -3.149 1.00 0.00 C ATOM 456 OE1 GLU A 35 -6.058 7.502 -3.987 1.00 0.00 O ATOM 457 OE2 GLU A 35 -5.552 9.477 -3.166 1.00 0.00 O ATOM 0 H GLU A 35 -1.101 5.530 -2.875 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.461 6.786 -0.563 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -2.693 8.124 -2.648 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.324 6.718 -3.482 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -5.183 6.666 -1.721 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.611 8.237 -1.197 1.00 0.00 H new ATOM 464 N CYS A 36 -3.981 4.847 -0.247 1.00 0.00 N ATOM 465 CA CYS A 36 -4.749 3.641 0.035 1.00 0.00 C ATOM 466 C CYS A 36 -6.111 3.691 -0.651 1.00 0.00 C ATOM 467 O CYS A 36 -6.609 4.765 -0.986 1.00 0.00 O ATOM 468 CB CYS A 36 -4.933 3.469 1.545 1.00 0.00 C ATOM 469 SG CYS A 36 -5.766 1.921 2.021 1.00 0.00 S ATOM 0 H CYS A 36 -4.033 5.559 0.481 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.195 2.788 -0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.955 3.506 2.026 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.509 4.312 1.928 1.00 0.00 H new ATOM 0 HG CYS A 36 -6.063 1.959 3.286 1.00 0.00 H new ATOM 474 N GLN A 37 -6.707 2.521 -0.856 1.00 0.00 N ATOM 475 CA GLN A 37 -8.011 2.432 -1.503 1.00 0.00 C ATOM 476 C GLN A 37 -9.132 2.407 -0.469 1.00 0.00 C ATOM 477 O GLN A 37 -10.244 2.862 -0.734 1.00 0.00 O ATOM 478 CB GLN A 37 -8.084 1.181 -2.381 1.00 0.00 C ATOM 479 CG GLN A 37 -7.027 1.141 -3.472 1.00 0.00 C ATOM 480 CD GLN A 37 -7.192 2.256 -4.486 1.00 0.00 C ATOM 481 OE1 GLN A 37 -8.118 2.240 -5.298 1.00 0.00 O ATOM 482 NE2 GLN A 37 -6.294 3.232 -4.445 1.00 0.00 N ATOM 0 H GLN A 37 -6.308 1.622 -0.584 1.00 0.00 H new ATOM 0 HA GLN A 37 -8.138 3.315 -2.129 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.977 0.298 -1.751 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -9.071 1.127 -2.841 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.039 1.212 -3.018 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.075 0.180 -3.984 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.543 3.205 -3.755 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.355 4.009 -5.103 1.00 0.00 H new ATOM 491 N GLU A 38 -8.830 1.873 0.711 1.00 0.00 N ATOM 492 CA GLU A 38 -9.813 1.788 1.784 1.00 0.00 C ATOM 493 C GLU A 38 -9.835 3.075 2.604 1.00 0.00 C ATOM 494 O GLU A 38 -10.836 3.791 2.631 1.00 0.00 O ATOM 495 CB GLU A 38 -9.508 0.596 2.693 1.00 0.00 C ATOM 496 CG GLU A 38 -10.749 -0.062 3.271 1.00 0.00 C ATOM 497 CD GLU A 38 -11.580 0.892 4.107 1.00 0.00 C ATOM 498 OE1 GLU A 38 -11.170 1.191 5.248 1.00 0.00 O ATOM 499 OE2 GLU A 38 -12.639 1.339 3.620 1.00 0.00 O ATOM 0 H GLU A 38 -7.913 1.493 0.947 1.00 0.00 H new ATOM 0 HA GLU A 38 -10.795 1.648 1.332 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.943 -0.146 2.128 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.869 0.928 3.511 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -11.360 -0.453 2.458 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -10.452 -0.913 3.885 1.00 0.00 H new ATOM 506 N CYS A 39 -8.723 3.362 3.273 1.00 0.00 N ATOM 507 CA CYS A 39 -8.613 4.560 4.096 1.00 0.00 C ATOM 508 C CYS A 39 -8.535 5.812 3.226 1.00 0.00 C ATOM 509 O CYS A 39 -8.902 6.905 3.658 1.00 0.00 O ATOM 510 CB CYS A 39 -7.379 4.474 4.996 1.00 0.00 C ATOM 511 SG CYS A 39 -7.089 2.821 5.704 1.00 0.00 S ATOM 0 H CYS A 39 -7.885 2.781 3.261 1.00 0.00 H new ATOM 0 HA CYS A 39 -9.505 4.626 4.719 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.502 4.770 4.421 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.485 5.192 5.809 1.00 0.00 H new ATOM 0 HG CYS A 39 -7.450 1.912 4.847 1.00 0.00 H new ATOM 516 N HIS A 40 -8.055 5.643 1.998 1.00 0.00 N ATOM 517 CA HIS A 40 -7.930 6.758 1.066 1.00 0.00 C ATOM 518 C HIS A 40 -6.936 7.793 1.587 1.00 0.00 C ATOM 519 O HIS A 40 -7.024 8.974 1.255 1.00 0.00 O ATOM 520 CB HIS A 40 -9.292 7.413 0.836 1.00 0.00 C ATOM 521 CG HIS A 40 -10.156 6.672 -0.137 1.00 0.00 C ATOM 522 ND1 HIS A 40 -10.162 6.934 -1.491 1.00 0.00 N ATOM 523 CD2 HIS A 40 -11.046 5.670 0.055 1.00 0.00 C ATOM 524 CE1 HIS A 40 -11.019 6.127 -2.090 1.00 0.00 C ATOM 525 NE2 HIS A 40 -11.568 5.349 -1.174 1.00 0.00 N ATOM 0 H HIS A 40 -7.746 4.745 1.625 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.558 6.368 0.119 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -9.815 7.489 1.789 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -9.140 8.430 0.474 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -11.298 5.209 0.999 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -11.234 6.107 -3.148 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -12.266 4.627 -1.351 1.00 0.00 H new ATOM 534 N ASN A 41 -5.992 7.339 2.405 1.00 0.00 N ATOM 535 CA ASN A 41 -4.982 8.226 2.973 1.00 0.00 C ATOM 536 C ASN A 41 -3.678 8.139 2.187 1.00 0.00 C ATOM 537 O ASN A 41 -3.606 7.471 1.154 1.00 0.00 O ATOM 538 CB ASN A 41 -4.731 7.872 4.440 1.00 0.00 C ATOM 539 CG ASN A 41 -4.786 6.378 4.693 1.00 0.00 C ATOM 540 OD1 ASN A 41 -4.581 5.575 3.782 1.00 0.00 O ATOM 541 ND2 ASN A 41 -5.063 5.998 5.935 1.00 0.00 N ATOM 0 H ASN A 41 -5.905 6.363 2.689 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.355 9.248 2.911 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -3.755 8.253 4.741 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -5.473 8.371 5.063 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.113 5.006 6.166 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.226 6.698 6.658 1.00 0.00 H new ATOM 548 N LEU A 42 -2.649 8.817 2.682 1.00 0.00 N ATOM 549 CA LEU A 42 -1.345 8.817 2.027 1.00 0.00 C ATOM 550 C LEU A 42 -0.285 8.186 2.924 1.00 0.00 C ATOM 551 O LEU A 42 -0.181 8.516 4.105 1.00 0.00 O ATOM 552 CB LEU A 42 -0.936 10.245 1.661 1.00 0.00 C ATOM 553 CG LEU A 42 -1.724 10.899 0.525 1.00 0.00 C ATOM 554 CD1 LEU A 42 -1.163 12.276 0.209 1.00 0.00 C ATOM 555 CD2 LEU A 42 -1.705 10.016 -0.714 1.00 0.00 C ATOM 0 H LEU A 42 -2.692 9.374 3.535 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.423 8.224 1.116 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.033 10.868 2.550 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.119 10.241 1.389 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.759 11.017 0.847 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.737 12.725 -0.602 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.230 12.908 1.095 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.120 12.183 -0.093 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.270 10.497 -1.512 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.675 9.866 -1.038 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.156 9.051 -0.480 1.00 0.00 H new ATOM 567 N TYR A 43 0.501 7.280 2.354 1.00 0.00 N ATOM 568 CA TYR A 43 1.553 6.602 3.102 1.00 0.00 C ATOM 569 C TYR A 43 2.865 6.608 2.323 1.00 0.00 C ATOM 570 O TYR A 43 2.970 6.001 1.257 1.00 0.00 O ATOM 571 CB TYR A 43 1.140 5.164 3.416 1.00 0.00 C ATOM 572 CG TYR A 43 0.261 5.040 4.641 1.00 0.00 C ATOM 573 CD1 TYR A 43 -1.115 5.211 4.553 1.00 0.00 C ATOM 574 CD2 TYR A 43 0.807 4.750 5.885 1.00 0.00 C ATOM 575 CE1 TYR A 43 -1.921 5.100 5.669 1.00 0.00 C ATOM 576 CE2 TYR A 43 0.009 4.636 7.007 1.00 0.00 C ATOM 577 CZ TYR A 43 -1.355 4.812 6.894 1.00 0.00 C ATOM 578 OH TYR A 43 -2.155 4.698 8.008 1.00 0.00 O ATOM 0 H TYR A 43 0.430 6.998 1.376 1.00 0.00 H new ATOM 0 HA TYR A 43 1.704 7.141 4.037 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.612 4.751 2.557 1.00 0.00 H new ATOM 0 HB3 TYR A 43 2.036 4.561 3.560 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -1.562 5.435 3.596 1.00 0.00 H new ATOM 0 HD2 TYR A 43 1.874 4.611 5.977 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -2.989 5.238 5.583 1.00 0.00 H new ATOM 0 HE2 TYR A 43 0.450 4.411 7.967 1.00 0.00 H new ATOM 0 HH TYR A 43 -1.601 4.491 8.789 1.00 0.00 H new ATOM 588 N HIS A 44 3.864 7.297 2.864 1.00 0.00 N ATOM 589 CA HIS A 44 5.171 7.382 2.222 1.00 0.00 C ATOM 590 C HIS A 44 5.775 5.993 2.034 1.00 0.00 C ATOM 591 O HIS A 44 5.926 5.238 2.994 1.00 0.00 O ATOM 592 CB HIS A 44 6.115 8.254 3.050 1.00 0.00 C ATOM 593 CG HIS A 44 6.153 9.684 2.606 1.00 0.00 C ATOM 594 ND1 HIS A 44 5.735 10.730 3.401 1.00 0.00 N ATOM 595 CD2 HIS A 44 6.564 10.239 1.442 1.00 0.00 C ATOM 596 CE1 HIS A 44 5.887 11.867 2.745 1.00 0.00 C ATOM 597 NE2 HIS A 44 6.388 11.596 1.554 1.00 0.00 N ATOM 0 H HIS A 44 3.794 7.805 3.746 1.00 0.00 H new ATOM 0 HA HIS A 44 5.037 7.837 1.241 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.809 8.215 4.096 1.00 0.00 H new ATOM 0 HB3 HIS A 44 7.121 7.838 2.996 1.00 0.00 H new ATOM 0 HD1 HIS A 44 5.366 10.640 4.348 1.00 0.00 H new ATOM 0 HD2 HIS A 44 6.957 9.713 0.585 1.00 0.00 H new ATOM 0 HE1 HIS A 44 5.643 12.850 3.119 1.00 0.00 H new ATOM 605 N GLN A 45 6.118 5.665 0.793 1.00 0.00 N ATOM 606 CA GLN A 45 6.704 4.366 0.481 1.00 0.00 C ATOM 607 C GLN A 45 7.560 3.864 1.639 1.00 0.00 C ATOM 608 O GLN A 45 7.613 2.664 1.909 1.00 0.00 O ATOM 609 CB GLN A 45 7.547 4.457 -0.792 1.00 0.00 C ATOM 610 CG GLN A 45 6.732 4.353 -2.070 1.00 0.00 C ATOM 611 CD GLN A 45 7.589 4.068 -3.288 1.00 0.00 C ATOM 612 OE1 GLN A 45 7.221 4.653 -4.422 1.00 0.00 O flip ATOM 613 NE2 GLN A 45 8.571 3.329 -3.210 1.00 0.00 N flip ATOM 0 H GLN A 45 6.001 6.280 -0.012 1.00 0.00 H new ATOM 0 HA GLN A 45 5.892 3.657 0.320 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.089 5.403 -0.792 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.293 3.663 -0.781 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.990 3.562 -1.960 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.186 5.283 -2.225 1.00 0.00 H new ATOM 0 HE21 GLN A 45 8.817 2.900 -2.318 1.00 0.00 H new ATOM 0 HE22 GLN A 45 9.138 3.146 -4.038 1.00 0.00 H new ATOM 622 N ASP A 46 8.230 4.789 2.318 1.00 0.00 N ATOM 623 CA ASP A 46 9.084 4.439 3.447 1.00 0.00 C ATOM 624 C ASP A 46 8.277 4.378 4.740 1.00 0.00 C ATOM 625 O ASP A 46 8.156 3.320 5.359 1.00 0.00 O ATOM 626 CB ASP A 46 10.220 5.454 3.587 1.00 0.00 C ATOM 627 CG ASP A 46 11.118 5.157 4.772 1.00 0.00 C ATOM 628 OD1 ASP A 46 11.267 3.967 5.120 1.00 0.00 O ATOM 629 OD2 ASP A 46 11.673 6.115 5.350 1.00 0.00 O ATOM 0 H ASP A 46 8.198 5.786 2.106 1.00 0.00 H new ATOM 0 HA ASP A 46 9.509 3.453 3.259 1.00 0.00 H new ATOM 0 HB2 ASP A 46 10.816 5.456 2.674 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.799 6.454 3.695 1.00 0.00 H new ATOM 634 N CYS A 47 7.728 5.519 5.144 1.00 0.00 N ATOM 635 CA CYS A 47 6.934 5.596 6.364 1.00 0.00 C ATOM 636 C CYS A 47 6.120 4.321 6.565 1.00 0.00 C ATOM 637 O CYS A 47 5.943 3.856 7.691 1.00 0.00 O ATOM 638 CB CYS A 47 6.001 6.807 6.314 1.00 0.00 C ATOM 639 SG CYS A 47 6.854 8.410 6.464 1.00 0.00 S ATOM 0 H CYS A 47 7.819 6.403 4.644 1.00 0.00 H new ATOM 0 HA CYS A 47 7.617 5.706 7.206 1.00 0.00 H new ATOM 0 HB2 CYS A 47 5.449 6.788 5.375 1.00 0.00 H new ATOM 0 HB3 CYS A 47 5.268 6.721 7.116 1.00 0.00 H new ATOM 0 HG CYS A 47 5.991 9.334 6.767 1.00 0.00 H new ATOM 644 N HIS A 48 5.628 3.760 5.465 1.00 0.00 N ATOM 645 CA HIS A 48 4.833 2.538 5.520 1.00 0.00 C ATOM 646 C HIS A 48 5.673 1.366 6.017 1.00 0.00 C ATOM 647 O HIS A 48 6.902 1.398 5.954 1.00 0.00 O ATOM 648 CB HIS A 48 4.256 2.218 4.141 1.00 0.00 C ATOM 649 CG HIS A 48 2.943 1.500 4.193 1.00 0.00 C ATOM 650 ND1 HIS A 48 2.659 0.393 3.420 1.00 0.00 N ATOM 651 CD2 HIS A 48 1.834 1.734 4.934 1.00 0.00 C ATOM 652 CE1 HIS A 48 1.432 -0.020 3.682 1.00 0.00 C ATOM 653 NE2 HIS A 48 0.910 0.776 4.598 1.00 0.00 N ATOM 0 H HIS A 48 5.766 4.132 4.525 1.00 0.00 H new ATOM 0 HA HIS A 48 4.013 2.698 6.221 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.131 3.147 3.584 1.00 0.00 H new ATOM 0 HB3 HIS A 48 4.972 1.609 3.589 1.00 0.00 H new ATOM 0 HD1 HIS A 48 3.297 -0.039 2.751 1.00 0.00 H new ATOM 0 HD2 HIS A 48 1.701 2.527 5.655 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.939 -0.865 3.225 1.00 0.00 H new ATOM 662 N LYS A 49 5.002 0.332 6.513 1.00 0.00 N ATOM 663 CA LYS A 49 5.686 -0.852 7.022 1.00 0.00 C ATOM 664 C LYS A 49 6.424 -1.577 5.901 1.00 0.00 C ATOM 665 O LYS A 49 7.653 -1.626 5.865 1.00 0.00 O ATOM 666 CB LYS A 49 4.683 -1.800 7.684 1.00 0.00 C ATOM 667 CG LYS A 49 4.596 -1.636 9.191 1.00 0.00 C ATOM 668 CD LYS A 49 3.372 -2.337 9.758 1.00 0.00 C ATOM 669 CE LYS A 49 3.412 -2.385 11.278 1.00 0.00 C ATOM 670 NZ LYS A 49 2.197 -3.034 11.844 1.00 0.00 N ATOM 0 H LYS A 49 3.985 0.290 6.574 1.00 0.00 H new ATOM 0 HA LYS A 49 6.416 -0.529 7.764 1.00 0.00 H new ATOM 0 HB2 LYS A 49 3.697 -1.632 7.251 1.00 0.00 H new ATOM 0 HB3 LYS A 49 4.961 -2.828 7.454 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.496 -2.041 9.655 1.00 0.00 H new ATOM 0 HG3 LYS A 49 4.558 -0.576 9.441 1.00 0.00 H new ATOM 0 HD2 LYS A 49 2.471 -1.818 9.433 1.00 0.00 H new ATOM 0 HD3 LYS A 49 3.316 -3.351 9.362 1.00 0.00 H new ATOM 0 HE2 LYS A 49 4.299 -2.930 11.601 1.00 0.00 H new ATOM 0 HE3 LYS A 49 3.499 -1.372 11.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.262 -3.047 12.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.352 -2.500 11.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.127 -4.009 11.489 1.00 0.00 H new ATOM 684 N PRO A 50 5.658 -2.154 4.963 1.00 0.00 N ATOM 685 CA PRO A 50 6.218 -2.885 3.823 1.00 0.00 C ATOM 686 C PRO A 50 6.913 -1.963 2.828 1.00 0.00 C ATOM 687 O PRO A 50 6.262 -1.194 2.122 1.00 0.00 O ATOM 688 CB PRO A 50 4.991 -3.537 3.181 1.00 0.00 C ATOM 689 CG PRO A 50 3.849 -2.665 3.576 1.00 0.00 C ATOM 690 CD PRO A 50 4.185 -2.136 4.943 1.00 0.00 C ATOM 0 HA PRO A 50 6.983 -3.597 4.132 1.00 0.00 H new ATOM 0 HB2 PRO A 50 5.092 -3.590 2.097 1.00 0.00 H new ATOM 0 HB3 PRO A 50 4.852 -4.557 3.538 1.00 0.00 H new ATOM 0 HG2 PRO A 50 3.716 -1.850 2.864 1.00 0.00 H new ATOM 0 HG3 PRO A 50 2.916 -3.228 3.594 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.793 -1.130 5.092 1.00 0.00 H new ATOM 0 HD3 PRO A 50 3.765 -2.762 5.731 1.00 0.00 H new ATOM 698 N GLN A 51 8.239 -2.046 2.777 1.00 0.00 N ATOM 699 CA GLN A 51 9.021 -1.218 1.867 1.00 0.00 C ATOM 700 C GLN A 51 8.410 -1.216 0.470 1.00 0.00 C ATOM 701 O GLN A 51 8.564 -2.174 -0.288 1.00 0.00 O ATOM 702 CB GLN A 51 10.466 -1.717 1.803 1.00 0.00 C ATOM 703 CG GLN A 51 11.365 -1.115 2.871 1.00 0.00 C ATOM 704 CD GLN A 51 12.535 -2.012 3.223 1.00 0.00 C ATOM 705 OE1 GLN A 51 13.588 -1.959 2.586 1.00 0.00 O ATOM 706 NE2 GLN A 51 12.357 -2.845 4.242 1.00 0.00 N ATOM 0 H GLN A 51 8.793 -2.678 3.355 1.00 0.00 H new ATOM 0 HA GLN A 51 9.013 -0.197 2.249 1.00 0.00 H new ATOM 0 HB2 GLN A 51 10.472 -2.802 1.904 1.00 0.00 H new ATOM 0 HB3 GLN A 51 10.878 -1.486 0.821 1.00 0.00 H new ATOM 0 HG2 GLN A 51 11.742 -0.153 2.523 1.00 0.00 H new ATOM 0 HG3 GLN A 51 10.777 -0.922 3.768 1.00 0.00 H new ATOM 0 HE21 GLN A 51 11.468 -2.856 4.742 1.00 0.00 H new ATOM 0 HE22 GLN A 51 13.109 -3.474 4.524 1.00 0.00 H new ATOM 715 N VAL A 52 7.715 -0.134 0.135 1.00 0.00 N ATOM 716 CA VAL A 52 7.080 -0.007 -1.172 1.00 0.00 C ATOM 717 C VAL A 52 8.062 0.524 -2.210 1.00 0.00 C ATOM 718 O VAL A 52 8.962 1.301 -1.891 1.00 0.00 O ATOM 719 CB VAL A 52 5.857 0.928 -1.113 1.00 0.00 C ATOM 720 CG1 VAL A 52 5.175 1.001 -2.471 1.00 0.00 C ATOM 721 CG2 VAL A 52 4.882 0.462 -0.042 1.00 0.00 C ATOM 0 H VAL A 52 7.577 0.668 0.750 1.00 0.00 H new ATOM 0 HA VAL A 52 6.752 -1.005 -1.463 1.00 0.00 H new ATOM 0 HB VAL A 52 6.199 1.929 -0.850 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.313 1.666 -2.410 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.878 1.384 -3.211 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.845 0.005 -2.766 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.024 1.134 -0.014 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.544 -0.548 -0.272 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.378 0.466 0.929 1.00 0.00 H new ATOM 731 N THR A 53 7.882 0.100 -3.457 1.00 0.00 N ATOM 732 CA THR A 53 8.752 0.531 -4.544 1.00 0.00 C ATOM 733 C THR A 53 8.001 1.418 -5.531 1.00 0.00 C ATOM 734 O THR A 53 6.774 1.501 -5.495 1.00 0.00 O ATOM 735 CB THR A 53 9.345 -0.673 -5.301 1.00 0.00 C ATOM 736 OG1 THR A 53 8.293 -1.453 -5.880 1.00 0.00 O ATOM 737 CG2 THR A 53 10.175 -1.542 -4.369 1.00 0.00 C ATOM 0 H THR A 53 7.141 -0.542 -3.739 1.00 0.00 H new ATOM 0 HA THR A 53 9.563 1.101 -4.092 1.00 0.00 H new ATOM 0 HB THR A 53 9.993 -0.295 -6.092 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.678 -2.215 -6.361 1.00 0.00 H new ATOM 0 HG21 THR A 53 10.583 -2.386 -4.926 1.00 0.00 H new ATOM 0 HG22 THR A 53 10.992 -0.952 -3.953 1.00 0.00 H new ATOM 0 HG23 THR A 53 9.546 -1.912 -3.560 1.00 0.00 H new ATOM 745 N ASP A 54 8.746 2.077 -6.411 1.00 0.00 N ATOM 746 CA ASP A 54 8.150 2.957 -7.410 1.00 0.00 C ATOM 747 C ASP A 54 7.347 2.156 -8.430 1.00 0.00 C ATOM 748 O ASP A 54 6.168 2.429 -8.661 1.00 0.00 O ATOM 749 CB ASP A 54 9.235 3.768 -8.120 1.00 0.00 C ATOM 750 CG ASP A 54 10.304 4.263 -7.166 1.00 0.00 C ATOM 751 OD1 ASP A 54 9.951 4.677 -6.042 1.00 0.00 O ATOM 752 OD2 ASP A 54 11.495 4.238 -7.544 1.00 0.00 O ATOM 0 H ASP A 54 9.763 2.019 -6.453 1.00 0.00 H new ATOM 0 HA ASP A 54 7.473 3.641 -6.898 1.00 0.00 H new ATOM 0 HB2 ASP A 54 9.697 3.153 -8.892 1.00 0.00 H new ATOM 0 HB3 ASP A 54 8.777 4.620 -8.623 1.00 0.00 H new ATOM 757 N LYS A 55 7.992 1.167 -9.038 1.00 0.00 N ATOM 758 CA LYS A 55 7.339 0.325 -10.034 1.00 0.00 C ATOM 759 C LYS A 55 5.867 0.119 -9.691 1.00 0.00 C ATOM 760 O LYS A 55 5.006 0.158 -10.569 1.00 0.00 O ATOM 761 CB LYS A 55 8.046 -1.029 -10.128 1.00 0.00 C ATOM 762 CG LYS A 55 7.976 -1.657 -11.510 1.00 0.00 C ATOM 763 CD LYS A 55 7.995 -3.174 -11.435 1.00 0.00 C ATOM 764 CE LYS A 55 9.408 -3.704 -11.240 1.00 0.00 C ATOM 765 NZ LYS A 55 10.134 -3.838 -12.533 1.00 0.00 N ATOM 0 H LYS A 55 8.967 0.928 -8.859 1.00 0.00 H new ATOM 0 HA LYS A 55 7.402 0.829 -10.998 1.00 0.00 H new ATOM 0 HB2 LYS A 55 9.092 -0.904 -9.848 1.00 0.00 H new ATOM 0 HB3 LYS A 55 7.602 -1.713 -9.404 1.00 0.00 H new ATOM 0 HG2 LYS A 55 7.067 -1.328 -12.014 1.00 0.00 H new ATOM 0 HG3 LYS A 55 8.817 -1.311 -12.111 1.00 0.00 H new ATOM 0 HD2 LYS A 55 7.363 -3.507 -10.611 1.00 0.00 H new ATOM 0 HD3 LYS A 55 7.572 -3.590 -12.349 1.00 0.00 H new ATOM 0 HE2 LYS A 55 9.960 -3.033 -10.582 1.00 0.00 H new ATOM 0 HE3 LYS A 55 9.367 -4.674 -10.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 11.092 -4.202 -12.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 9.621 -4.498 -13.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 10.196 -2.908 -12.994 1.00 0.00 H new ATOM 779 N GLU A 56 5.587 -0.099 -8.410 1.00 0.00 N ATOM 780 CA GLU A 56 4.218 -0.310 -7.954 1.00 0.00 C ATOM 781 C GLU A 56 3.398 0.970 -8.083 1.00 0.00 C ATOM 782 O GLU A 56 2.401 1.012 -8.803 1.00 0.00 O ATOM 783 CB GLU A 56 4.210 -0.790 -6.501 1.00 0.00 C ATOM 784 CG GLU A 56 4.478 -2.278 -6.349 1.00 0.00 C ATOM 785 CD GLU A 56 3.586 -3.124 -7.236 1.00 0.00 C ATOM 786 OE1 GLU A 56 2.446 -3.421 -6.820 1.00 0.00 O ATOM 787 OE2 GLU A 56 4.026 -3.490 -8.346 1.00 0.00 O ATOM 0 H GLU A 56 6.289 -0.134 -7.671 1.00 0.00 H new ATOM 0 HA GLU A 56 3.766 -1.075 -8.585 1.00 0.00 H new ATOM 0 HB2 GLU A 56 4.962 -0.235 -5.940 1.00 0.00 H new ATOM 0 HB3 GLU A 56 3.243 -0.556 -6.056 1.00 0.00 H new ATOM 0 HG2 GLU A 56 5.522 -2.482 -6.589 1.00 0.00 H new ATOM 0 HG3 GLU A 56 4.328 -2.566 -5.309 1.00 0.00 H new ATOM 794 N VAL A 57 3.826 2.014 -7.379 1.00 0.00 N ATOM 795 CA VAL A 57 3.133 3.296 -7.414 1.00 0.00 C ATOM 796 C VAL A 57 2.724 3.660 -8.837 1.00 0.00 C ATOM 797 O VAL A 57 1.657 4.231 -9.060 1.00 0.00 O ATOM 798 CB VAL A 57 4.009 4.424 -6.839 1.00 0.00 C ATOM 799 CG1 VAL A 57 3.191 5.692 -6.648 1.00 0.00 C ATOM 800 CG2 VAL A 57 4.644 3.988 -5.527 1.00 0.00 C ATOM 0 H VAL A 57 4.650 1.996 -6.778 1.00 0.00 H new ATOM 0 HA VAL A 57 2.240 3.190 -6.798 1.00 0.00 H new ATOM 0 HB VAL A 57 4.807 4.639 -7.550 1.00 0.00 H new ATOM 0 HG11 VAL A 57 3.827 6.478 -6.241 1.00 0.00 H new ATOM 0 HG12 VAL A 57 2.788 6.013 -7.608 1.00 0.00 H new ATOM 0 HG13 VAL A 57 2.371 5.495 -5.958 1.00 0.00 H new ATOM 0 HG21 VAL A 57 5.260 4.797 -5.134 1.00 0.00 H new ATOM 0 HG22 VAL A 57 3.862 3.745 -4.807 1.00 0.00 H new ATOM 0 HG23 VAL A 57 5.266 3.109 -5.698 1.00 0.00 H new ATOM 810 N ASN A 58 3.580 3.326 -9.797 1.00 0.00 N ATOM 811 CA ASN A 58 3.309 3.618 -11.200 1.00 0.00 C ATOM 812 C ASN A 58 2.044 2.905 -11.669 1.00 0.00 C ATOM 813 O ASN A 58 1.105 3.538 -12.152 1.00 0.00 O ATOM 814 CB ASN A 58 4.496 3.199 -12.069 1.00 0.00 C ATOM 815 CG ASN A 58 5.510 4.314 -12.238 1.00 0.00 C ATOM 816 OD1 ASN A 58 5.735 4.801 -13.346 1.00 0.00 O ATOM 817 ND2 ASN A 58 6.129 4.723 -11.137 1.00 0.00 N ATOM 0 H ASN A 58 4.468 2.853 -9.629 1.00 0.00 H new ATOM 0 HA ASN A 58 3.157 4.693 -11.299 1.00 0.00 H new ATOM 0 HB2 ASN A 58 4.983 2.333 -11.621 1.00 0.00 H new ATOM 0 HB3 ASN A 58 4.134 2.889 -13.049 1.00 0.00 H new ATOM 0 HD21 ASN A 58 6.822 5.469 -11.189 1.00 0.00 H new ATOM 0 HD22 ASN A 58 5.911 4.291 -10.239 1.00 0.00 H new ATOM 824 N ASP A 59 2.027 1.585 -11.522 1.00 0.00 N ATOM 825 CA ASP A 59 0.877 0.786 -11.929 1.00 0.00 C ATOM 826 C ASP A 59 -0.428 1.474 -11.543 1.00 0.00 C ATOM 827 O ASP A 59 -0.817 1.511 -10.376 1.00 0.00 O ATOM 828 CB ASP A 59 0.944 -0.603 -11.292 1.00 0.00 C ATOM 829 CG ASP A 59 0.261 -1.661 -12.136 1.00 0.00 C ATOM 830 OD1 ASP A 59 0.115 -1.443 -13.357 1.00 0.00 O ATOM 831 OD2 ASP A 59 -0.127 -2.707 -11.576 1.00 0.00 O ATOM 0 H ASP A 59 2.796 1.046 -11.124 1.00 0.00 H new ATOM 0 HA ASP A 59 0.904 0.682 -13.014 1.00 0.00 H new ATOM 0 HB2 ASP A 59 1.987 -0.880 -11.141 1.00 0.00 H new ATOM 0 HB3 ASP A 59 0.477 -0.571 -10.307 1.00 0.00 H new ATOM 836 N PRO A 60 -1.121 2.035 -12.545 1.00 0.00 N ATOM 837 CA PRO A 60 -2.392 2.734 -12.335 1.00 0.00 C ATOM 838 C PRO A 60 -3.521 1.781 -11.957 1.00 0.00 C ATOM 839 O PRO A 60 -4.407 2.132 -11.177 1.00 0.00 O ATOM 840 CB PRO A 60 -2.671 3.380 -13.695 1.00 0.00 C ATOM 841 CG PRO A 60 -1.942 2.528 -14.676 1.00 0.00 C ATOM 842 CD PRO A 60 -0.716 2.030 -13.961 1.00 0.00 C ATOM 0 HA PRO A 60 -2.334 3.447 -11.513 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -3.739 3.405 -13.910 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -2.316 4.410 -13.724 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.564 1.697 -15.009 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -1.671 3.099 -15.564 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -0.434 1.031 -14.295 1.00 0.00 H new ATOM 0 HD3 PRO A 60 0.142 2.679 -14.136 1.00 0.00 H new ATOM 850 N ARG A 61 -3.484 0.575 -12.514 1.00 0.00 N ATOM 851 CA ARG A 61 -4.505 -0.427 -12.236 1.00 0.00 C ATOM 852 C ARG A 61 -4.082 -1.326 -11.077 1.00 0.00 C ATOM 853 O ARG A 61 -4.468 -2.494 -11.010 1.00 0.00 O ATOM 854 CB ARG A 61 -4.772 -1.274 -13.481 1.00 0.00 C ATOM 855 CG ARG A 61 -5.063 -0.452 -14.726 1.00 0.00 C ATOM 856 CD ARG A 61 -6.372 0.312 -14.595 1.00 0.00 C ATOM 857 NE ARG A 61 -7.518 -0.490 -15.014 1.00 0.00 N ATOM 858 CZ ARG A 61 -8.747 -0.003 -15.146 1.00 0.00 C ATOM 859 NH1 ARG A 61 -8.987 1.276 -14.894 1.00 0.00 N ATOM 860 NH2 ARG A 61 -9.738 -0.796 -15.531 1.00 0.00 N ATOM 0 H ARG A 61 -2.757 0.268 -13.161 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.421 0.092 -11.956 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -3.907 -1.910 -13.670 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -5.617 -1.935 -13.286 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -4.247 0.249 -14.899 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -5.109 -1.109 -15.595 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -6.507 0.624 -13.560 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -6.324 1.219 -15.198 1.00 0.00 H new ATOM 0 HE ARG A 61 -7.367 -1.478 -15.216 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -8.227 1.889 -14.598 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -9.931 1.647 -14.996 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -9.557 -1.781 -15.726 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -10.681 -0.421 -15.632 1.00 0.00 H new ATOM 874 N LEU A 62 -3.286 -0.775 -10.168 1.00 0.00 N ATOM 875 CA LEU A 62 -2.809 -1.527 -9.012 1.00 0.00 C ATOM 876 C LEU A 62 -3.572 -1.130 -7.752 1.00 0.00 C ATOM 877 O LEU A 62 -3.767 0.055 -7.479 1.00 0.00 O ATOM 878 CB LEU A 62 -1.311 -1.294 -8.809 1.00 0.00 C ATOM 879 CG LEU A 62 -0.768 -1.595 -7.412 1.00 0.00 C ATOM 880 CD1 LEU A 62 -0.575 -3.092 -7.225 1.00 0.00 C ATOM 881 CD2 LEU A 62 0.540 -0.853 -7.177 1.00 0.00 C ATOM 0 H LEU A 62 -2.957 0.190 -10.209 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.983 -2.586 -9.202 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.768 -1.907 -9.528 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -1.090 -0.253 -9.046 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.496 -1.249 -6.678 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.188 -3.287 -6.225 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.531 -3.600 -7.350 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.133 -3.463 -7.966 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.912 -1.079 -6.178 1.00 0.00 H new ATOM 0 HD22 LEU A 62 1.275 -1.168 -7.918 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.371 0.220 -7.267 1.00 0.00 H new ATOM 893 N VAL A 63 -4.001 -2.128 -6.986 1.00 0.00 N ATOM 894 CA VAL A 63 -4.739 -1.884 -5.753 1.00 0.00 C ATOM 895 C VAL A 63 -3.811 -1.902 -4.544 1.00 0.00 C ATOM 896 O VAL A 63 -3.349 -2.962 -4.120 1.00 0.00 O ATOM 897 CB VAL A 63 -5.852 -2.929 -5.549 1.00 0.00 C ATOM 898 CG1 VAL A 63 -5.257 -4.321 -5.402 1.00 0.00 C ATOM 899 CG2 VAL A 63 -6.701 -2.573 -4.338 1.00 0.00 C ATOM 0 H VAL A 63 -3.850 -3.114 -7.198 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.191 -0.896 -5.845 1.00 0.00 H new ATOM 0 HB VAL A 63 -6.495 -2.926 -6.429 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -6.058 -5.046 -5.259 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -4.696 -4.574 -6.302 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -4.590 -4.342 -4.540 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -7.482 -3.322 -4.209 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -6.072 -2.547 -3.448 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -7.157 -1.595 -4.489 1.00 0.00 H new ATOM 909 N TRP A 64 -3.544 -0.724 -3.992 1.00 0.00 N ATOM 910 CA TRP A 64 -2.671 -0.605 -2.830 1.00 0.00 C ATOM 911 C TRP A 64 -3.485 -0.490 -1.547 1.00 0.00 C ATOM 912 O TRP A 64 -4.431 0.295 -1.469 1.00 0.00 O ATOM 913 CB TRP A 64 -1.753 0.610 -2.978 1.00 0.00 C ATOM 914 CG TRP A 64 -0.574 0.580 -2.054 1.00 0.00 C ATOM 915 CD1 TRP A 64 0.580 -0.131 -2.221 1.00 0.00 C ATOM 916 CD2 TRP A 64 -0.435 1.289 -0.818 1.00 0.00 C ATOM 917 NE1 TRP A 64 1.429 0.095 -1.164 1.00 0.00 N ATOM 918 CE2 TRP A 64 0.829 0.963 -0.290 1.00 0.00 C ATOM 919 CE3 TRP A 64 -1.255 2.170 -0.108 1.00 0.00 C ATOM 920 CZ2 TRP A 64 1.290 1.486 0.915 1.00 0.00 C ATOM 921 CZ3 TRP A 64 -0.796 2.689 1.088 1.00 0.00 C ATOM 922 CH2 TRP A 64 0.467 2.346 1.590 1.00 0.00 C ATOM 0 H TRP A 64 -3.919 0.162 -4.330 1.00 0.00 H new ATOM 0 HA TRP A 64 -2.061 -1.507 -2.771 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -1.398 0.665 -4.007 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -2.329 1.516 -2.791 1.00 0.00 H new ATOM 0 HD1 TRP A 64 0.794 -0.776 -3.060 1.00 0.00 H new ATOM 0 HE1 TRP A 64 2.355 -0.317 -1.049 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -2.230 2.440 -0.487 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 2.263 1.222 1.303 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -1.421 3.371 1.645 1.00 0.00 H new ATOM 0 HH2 TRP A 64 0.797 2.769 2.528 1.00 0.00 H new ATOM 933 N TYR A 65 -3.113 -1.275 -0.542 1.00 0.00 N ATOM 934 CA TYR A 65 -3.812 -1.261 0.738 1.00 0.00 C ATOM 935 C TYR A 65 -2.824 -1.164 1.896 1.00 0.00 C ATOM 936 O TYR A 65 -1.920 -1.990 2.028 1.00 0.00 O ATOM 937 CB TYR A 65 -4.669 -2.519 0.888 1.00 0.00 C ATOM 938 CG TYR A 65 -6.015 -2.419 0.206 1.00 0.00 C ATOM 939 CD1 TYR A 65 -6.907 -1.405 0.531 1.00 0.00 C ATOM 940 CD2 TYR A 65 -6.394 -3.339 -0.765 1.00 0.00 C ATOM 941 CE1 TYR A 65 -8.138 -1.311 -0.089 1.00 0.00 C ATOM 942 CE2 TYR A 65 -7.622 -3.252 -1.391 1.00 0.00 C ATOM 943 CZ TYR A 65 -8.491 -2.236 -1.049 1.00 0.00 C ATOM 944 OH TYR A 65 -9.715 -2.145 -1.670 1.00 0.00 O ATOM 0 H TYR A 65 -2.332 -1.929 -0.589 1.00 0.00 H new ATOM 0 HA TYR A 65 -4.459 -0.384 0.761 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -4.125 -3.370 0.478 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -4.822 -2.720 1.948 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -6.634 -0.678 1.281 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -5.716 -4.136 -1.034 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -8.820 -0.517 0.177 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -7.901 -3.975 -2.144 1.00 0.00 H new ATOM 0 HH TYR A 65 -9.807 -2.872 -2.321 1.00 0.00 H new ATOM 954 N CYS A 66 -3.004 -0.150 2.735 1.00 0.00 N ATOM 955 CA CYS A 66 -2.131 0.057 3.884 1.00 0.00 C ATOM 956 C CYS A 66 -2.268 -1.086 4.885 1.00 0.00 C ATOM 957 O CYS A 66 -3.351 -1.643 5.062 1.00 0.00 O ATOM 958 CB CYS A 66 -2.456 1.388 4.565 1.00 0.00 C ATOM 959 SG CYS A 66 -3.978 1.358 5.567 1.00 0.00 S ATOM 0 H CYS A 66 -3.747 0.542 2.641 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.102 0.081 3.526 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -1.619 1.671 5.203 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.551 2.161 3.802 1.00 0.00 H new ATOM 0 HG CYS A 66 -4.857 2.162 5.045 1.00 0.00 H new ATOM 964 N ALA A 67 -1.163 -1.430 5.538 1.00 0.00 N ATOM 965 CA ALA A 67 -1.160 -2.504 6.523 1.00 0.00 C ATOM 966 C ALA A 67 -2.471 -2.539 7.301 1.00 0.00 C ATOM 967 O ALA A 67 -3.198 -3.532 7.267 1.00 0.00 O ATOM 968 CB ALA A 67 0.017 -2.345 7.474 1.00 0.00 C ATOM 0 H ALA A 67 -0.258 -0.980 5.402 1.00 0.00 H new ATOM 0 HA ALA A 67 -1.058 -3.450 5.992 1.00 0.00 H new ATOM 0 HB1 ALA A 67 0.007 -3.154 8.204 1.00 0.00 H new ATOM 0 HB2 ALA A 67 0.948 -2.378 6.909 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -0.060 -1.389 7.991 1.00 0.00 H new ATOM 974 N ARG A 68 -2.766 -1.449 8.002 1.00 0.00 N ATOM 975 CA ARG A 68 -3.989 -1.357 8.790 1.00 0.00 C ATOM 976 C ARG A 68 -5.120 -2.145 8.135 1.00 0.00 C ATOM 977 O ARG A 68 -5.880 -2.839 8.811 1.00 0.00 O ATOM 978 CB ARG A 68 -4.404 0.106 8.958 1.00 0.00 C ATOM 979 CG ARG A 68 -3.807 0.772 10.187 1.00 0.00 C ATOM 980 CD ARG A 68 -4.576 0.406 11.447 1.00 0.00 C ATOM 981 NE ARG A 68 -4.106 1.151 12.611 1.00 0.00 N ATOM 982 CZ ARG A 68 -4.828 1.328 13.712 1.00 0.00 C ATOM 983 NH1 ARG A 68 -6.048 0.816 13.798 1.00 0.00 N ATOM 984 NH2 ARG A 68 -4.331 2.019 14.730 1.00 0.00 N ATOM 0 H ARG A 68 -2.175 -0.618 8.040 1.00 0.00 H new ATOM 0 HA ARG A 68 -3.791 -1.787 9.772 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -4.104 0.664 8.071 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -5.491 0.162 9.017 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -2.765 0.471 10.295 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -3.815 1.854 10.056 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -5.637 0.604 11.294 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -4.475 -0.663 11.636 1.00 0.00 H new ATOM 0 HE ARG A 68 -3.171 1.558 12.577 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -6.434 0.285 13.018 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -6.600 0.953 14.645 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -3.393 2.415 14.668 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -4.887 2.154 15.575 1.00 0.00 H new ATOM 998 N CYS A 69 -5.225 -2.032 6.816 1.00 0.00 N ATOM 999 CA CYS A 69 -6.263 -2.733 6.068 1.00 0.00 C ATOM 1000 C CYS A 69 -5.827 -4.158 5.739 1.00 0.00 C ATOM 1001 O CYS A 69 -6.567 -5.115 5.972 1.00 0.00 O ATOM 1002 CB CYS A 69 -6.590 -1.977 4.779 1.00 0.00 C ATOM 1003 SG CYS A 69 -7.226 -0.291 5.046 1.00 0.00 S ATOM 0 H CYS A 69 -4.604 -1.462 6.242 1.00 0.00 H new ATOM 0 HA CYS A 69 -7.157 -2.780 6.690 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.691 -1.922 4.165 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -7.328 -2.547 4.214 1.00 0.00 H new ATOM 0 HG CYS A 69 -6.229 0.529 5.201 1.00 0.00 H new ATOM 1008 N THR A 70 -4.622 -4.292 5.196 1.00 0.00 N ATOM 1009 CA THR A 70 -4.088 -5.599 4.833 1.00 0.00 C ATOM 1010 C THR A 70 -4.290 -6.607 5.959 1.00 0.00 C ATOM 1011 O THR A 70 -4.743 -7.728 5.727 1.00 0.00 O ATOM 1012 CB THR A 70 -2.587 -5.518 4.495 1.00 0.00 C ATOM 1013 OG1 THR A 70 -2.345 -4.432 3.594 1.00 0.00 O ATOM 1014 CG2 THR A 70 -2.103 -6.818 3.871 1.00 0.00 C ATOM 0 H THR A 70 -3.997 -3.511 4.998 1.00 0.00 H new ATOM 0 HA THR A 70 -4.635 -5.930 3.950 1.00 0.00 H new ATOM 0 HB THR A 70 -2.037 -5.350 5.421 1.00 0.00 H new ATOM 0 HG1 THR A 70 -1.388 -4.387 3.386 1.00 0.00 H new ATOM 0 HG21 THR A 70 -1.041 -6.738 3.641 1.00 0.00 H new ATOM 0 HG22 THR A 70 -2.262 -7.639 4.571 1.00 0.00 H new ATOM 0 HG23 THR A 70 -2.660 -7.011 2.954 1.00 0.00 H new