USER MOD reduce.3.24.130724 H: found=0, std=0, add=600, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 595 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 Single : A 37 LYS NZ :NH3+ 163:sc= -0.0678 (180deg=-0.435) USER MOD Single : A 42 CYS SG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 94:sc= 0.454 USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 HIS : no HD1:sc= -0.22 K(o=-0.22,f=-0.76) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 HIS : no HD1:sc= -0.126 X(o=-0.13,f=0) USER MOD Single : B 98 LYS NZ :NH3+ 145:sc= -1.56! (180deg=-3.55!) USER MOD Single : B 103 CYS SG : rot 180:sc= 0 USER MOD Single : B 105 SER OG : rot 180:sc= 0 USER MOD Single : B 111 HIS :FLIP no HE2:sc= -0.228 F(o=-0.73,f=-0.23) USER MOD Single : B 113 HIS :FLIP no HD1:sc= -0.642 F(o=-1.9,f=-0.64) USER MOD Single : B 117 LYS NZ :NH3+ -165:sc= -0.0308 (180deg=-0.259) USER MOD Single : B 120 HIS : no HD1:sc= -0.0457 X(o=-0.046,f=0) USER MOD ----------------------------------------------------------------- ATOM 185 N CYS A 13 -17.258 -3.338 -5.478 1.00 0.00 N ATOM 186 CA CYS A 13 -16.006 -3.978 -5.868 1.00 0.00 C ATOM 187 C CYS A 13 -15.482 -3.406 -7.183 1.00 0.00 C ATOM 188 O CYS A 13 -14.317 -3.580 -7.527 1.00 0.00 O ATOM 189 CB CYS A 13 -16.193 -5.490 -6.004 1.00 0.00 C ATOM 190 SG CYS A 13 -17.028 -6.266 -4.580 1.00 0.00 S ATOM 0 HA CYS A 13 -15.275 -3.777 -5.085 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -16.770 -5.695 -6.906 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -15.217 -5.956 -6.138 1.00 0.00 H new ATOM 195 N ALA A 14 -16.343 -2.719 -7.921 1.00 0.00 N ATOM 196 CA ALA A 14 -15.948 -2.128 -9.186 1.00 0.00 C ATOM 197 C ALA A 14 -15.814 -0.617 -9.071 1.00 0.00 C ATOM 198 O ALA A 14 -15.258 0.035 -9.954 1.00 0.00 O ATOM 199 CB ALA A 14 -16.946 -2.488 -10.275 1.00 0.00 C ATOM 0 H ALA A 14 -17.317 -2.559 -7.664 1.00 0.00 H new ATOM 0 HA ALA A 14 -14.972 -2.533 -9.454 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -16.635 -2.037 -11.217 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -16.987 -3.571 -10.387 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -17.933 -2.114 -10.002 1.00 0.00 H new ATOM 205 N ALA A 15 -16.335 -0.061 -7.988 1.00 0.00 N ATOM 206 CA ALA A 15 -16.285 1.380 -7.775 1.00 0.00 C ATOM 207 C ALA A 15 -15.008 1.815 -7.061 1.00 0.00 C ATOM 208 O ALA A 15 -14.157 2.480 -7.648 1.00 0.00 O ATOM 209 CB ALA A 15 -17.509 1.838 -6.995 1.00 0.00 C ATOM 0 H ALA A 15 -16.797 -0.583 -7.243 1.00 0.00 H new ATOM 0 HA ALA A 15 -16.283 1.854 -8.757 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -17.460 2.916 -6.842 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -18.411 1.591 -7.555 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -17.534 1.335 -6.028 1.00 0.00 H new ATOM 215 N ALA A 16 -14.889 1.456 -5.788 1.00 0.00 N ATOM 216 CA ALA A 16 -13.725 1.840 -4.991 1.00 0.00 C ATOM 217 C ALA A 16 -12.591 0.824 -5.091 1.00 0.00 C ATOM 218 O ALA A 16 -11.564 0.970 -4.432 1.00 0.00 O ATOM 219 CB ALA A 16 -14.129 2.028 -3.538 1.00 0.00 C ATOM 0 H ALA A 16 -15.581 0.901 -5.285 1.00 0.00 H new ATOM 0 HA ALA A 16 -13.352 2.781 -5.395 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -13.256 2.314 -2.952 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -14.885 2.811 -3.469 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -14.537 1.095 -3.150 1.00 0.00 H new ATOM 225 N ILE A 17 -12.780 -0.203 -5.904 1.00 0.00 N ATOM 226 CA ILE A 17 -11.764 -1.235 -6.066 1.00 0.00 C ATOM 227 C ILE A 17 -11.283 -1.304 -7.512 1.00 0.00 C ATOM 228 O ILE A 17 -10.127 -0.996 -7.794 1.00 0.00 O ATOM 229 CB ILE A 17 -12.300 -2.593 -5.570 1.00 0.00 C ATOM 230 CG1 ILE A 17 -12.436 -2.539 -4.053 1.00 0.00 C ATOM 231 CG2 ILE A 17 -11.405 -3.754 -5.982 1.00 0.00 C ATOM 232 CD1 ILE A 17 -13.330 -3.620 -3.490 1.00 0.00 C ATOM 0 H ILE A 17 -13.623 -0.346 -6.460 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.899 -0.977 -5.455 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.271 -2.769 -6.033 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -11.447 -2.626 -3.604 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -12.832 -1.565 -3.766 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -11.826 -4.688 -5.609 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -11.339 -3.795 -7.069 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -10.409 -3.612 -5.563 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -13.381 -3.522 -2.406 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -14.330 -3.521 -3.911 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -12.924 -4.598 -3.747 1.00 0.00 H new ATOM 244 N ALA A 18 -12.168 -1.675 -8.433 1.00 0.00 N ATOM 245 CA ALA A 18 -11.800 -1.737 -9.847 1.00 0.00 C ATOM 246 C ALA A 18 -11.550 -0.333 -10.384 1.00 0.00 C ATOM 247 O ALA A 18 -10.771 -0.138 -11.315 1.00 0.00 O ATOM 248 CB ALA A 18 -12.874 -2.438 -10.663 1.00 0.00 C ATOM 0 H ALA A 18 -13.134 -1.935 -8.231 1.00 0.00 H new ATOM 0 HA ALA A 18 -10.882 -2.318 -9.937 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -12.573 -2.469 -11.710 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -13.006 -3.455 -10.293 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -13.814 -1.893 -10.572 1.00 0.00 H new ATOM 254 N GLY A 19 -12.193 0.651 -9.765 1.00 0.00 N ATOM 255 CA GLY A 19 -12.007 2.032 -10.167 1.00 0.00 C ATOM 256 C GLY A 19 -10.830 2.657 -9.449 1.00 0.00 C ATOM 257 O GLY A 19 -10.624 3.869 -9.505 1.00 0.00 O ATOM 0 H GLY A 19 -12.842 0.516 -8.990 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -11.847 2.082 -11.244 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.911 2.601 -9.952 1.00 0.00 H new ATOM 261 N ALA A 20 -10.061 1.814 -8.769 1.00 0.00 N ATOM 262 CA ALA A 20 -8.893 2.242 -8.026 1.00 0.00 C ATOM 263 C ALA A 20 -7.661 1.461 -8.473 1.00 0.00 C ATOM 264 O ALA A 20 -6.553 1.695 -7.990 1.00 0.00 O ATOM 265 CB ALA A 20 -9.126 2.050 -6.537 1.00 0.00 C ATOM 0 H ALA A 20 -10.236 0.810 -8.721 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.721 3.300 -8.223 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.243 2.374 -5.986 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.987 2.641 -6.224 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.316 0.997 -6.331 1.00 0.00 H new ATOM 271 N VAL A 21 -7.871 0.527 -9.396 1.00 0.00 N ATOM 272 CA VAL A 21 -6.809 -0.303 -9.921 1.00 0.00 C ATOM 273 C VAL A 21 -5.806 0.525 -10.727 1.00 0.00 C ATOM 274 O VAL A 21 -4.592 0.353 -10.594 1.00 0.00 O ATOM 275 CB VAL A 21 -7.415 -1.421 -10.798 1.00 0.00 C ATOM 276 CG1 VAL A 21 -6.336 -2.180 -11.534 1.00 0.00 C ATOM 277 CG2 VAL A 21 -8.249 -2.367 -9.951 1.00 0.00 C ATOM 0 H VAL A 21 -8.788 0.329 -9.797 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.271 -0.750 -9.085 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.063 -0.954 -11.540 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.791 -2.961 -12.143 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.783 -1.495 -12.176 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.654 -2.633 -10.814 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.669 -3.149 -10.584 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.620 -2.820 -9.185 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.058 -1.812 -9.475 1.00 0.00 H new ATOM 287 N ALA A 22 -6.320 1.426 -11.558 1.00 0.00 N ATOM 288 CA ALA A 22 -5.477 2.280 -12.390 1.00 0.00 C ATOM 289 C ALA A 22 -4.755 3.356 -11.575 1.00 0.00 C ATOM 290 O ALA A 22 -3.945 4.106 -12.116 1.00 0.00 O ATOM 291 CB ALA A 22 -6.304 2.926 -13.494 1.00 0.00 C ATOM 0 H ALA A 22 -7.321 1.585 -11.674 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.713 1.642 -12.834 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.662 3.560 -14.106 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.748 2.150 -14.117 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.094 3.531 -13.050 1.00 0.00 H new ATOM 297 N ALA A 23 -5.049 3.436 -10.281 1.00 0.00 N ATOM 298 CA ALA A 23 -4.422 4.428 -9.416 1.00 0.00 C ATOM 299 C ALA A 23 -3.063 3.952 -8.899 1.00 0.00 C ATOM 300 O ALA A 23 -2.284 4.742 -8.366 1.00 0.00 O ATOM 301 CB ALA A 23 -5.341 4.770 -8.252 1.00 0.00 C ATOM 0 H ALA A 23 -5.717 2.826 -9.809 1.00 0.00 H new ATOM 0 HA ALA A 23 -4.252 5.325 -10.012 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.860 5.512 -7.614 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -6.278 5.174 -8.635 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -5.544 3.870 -7.672 1.00 0.00 H new ATOM 307 N CYS A 24 -2.780 2.660 -9.050 1.00 0.00 N ATOM 308 CA CYS A 24 -1.510 2.098 -8.588 1.00 0.00 C ATOM 309 C CYS A 24 -1.059 0.930 -9.448 1.00 0.00 C ATOM 310 O CYS A 24 -0.558 -0.070 -8.930 1.00 0.00 O ATOM 311 CB CYS A 24 -1.613 1.655 -7.131 1.00 0.00 C ATOM 312 SG CYS A 24 -0.900 2.847 -5.955 1.00 0.00 S ATOM 0 H CYS A 24 -3.408 1.985 -9.486 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.764 2.888 -8.673 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.662 1.495 -6.882 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.108 0.696 -7.015 1.00 0.00 H new ATOM 317 N GLY A 25 -1.230 1.056 -10.759 1.00 0.00 N ATOM 318 CA GLY A 25 -0.821 -0.002 -11.668 1.00 0.00 C ATOM 319 C GLY A 25 -1.780 -1.174 -11.677 1.00 0.00 C ATOM 320 O GLY A 25 -2.188 -1.644 -12.734 1.00 0.00 O ATOM 0 H GLY A 25 -1.645 1.872 -11.210 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.741 0.403 -12.677 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.172 -0.353 -11.386 1.00 0.00 H new ATOM 324 N GLY A 26 -2.141 -1.642 -10.496 1.00 0.00 N ATOM 325 CA GLY A 26 -3.055 -2.752 -10.382 1.00 0.00 C ATOM 326 C GLY A 26 -3.530 -2.927 -8.962 1.00 0.00 C ATOM 327 O GLY A 26 -3.082 -2.203 -8.069 1.00 0.00 O ATOM 0 H GLY A 26 -1.813 -1.268 -9.606 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.911 -2.589 -11.037 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.565 -3.665 -10.719 1.00 0.00 H new ATOM 331 N ILE A 27 -4.435 -3.880 -8.757 1.00 0.00 N ATOM 332 CA ILE A 27 -4.986 -4.164 -7.433 1.00 0.00 C ATOM 333 C ILE A 27 -3.896 -4.329 -6.379 1.00 0.00 C ATOM 334 O ILE A 27 -3.139 -5.298 -6.381 1.00 0.00 O ATOM 335 CB ILE A 27 -5.877 -5.426 -7.456 1.00 0.00 C ATOM 336 CG1 ILE A 27 -5.276 -6.498 -8.370 1.00 0.00 C ATOM 337 CG2 ILE A 27 -7.291 -5.088 -7.900 1.00 0.00 C ATOM 338 CD1 ILE A 27 -4.698 -7.676 -7.622 1.00 0.00 C ATOM 0 H ILE A 27 -4.806 -4.474 -9.498 1.00 0.00 H new ATOM 0 HA ILE A 27 -5.594 -3.301 -7.162 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.922 -5.820 -6.441 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -6.047 -6.855 -9.053 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.494 -6.046 -8.980 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -7.897 -5.994 -7.907 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -7.727 -4.366 -7.209 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.265 -4.661 -8.903 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -4.291 -8.394 -8.333 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.904 -7.332 -6.959 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -5.481 -8.153 -7.033 1.00 0.00 H new ATOM 350 N ASP A 28 -3.836 -3.366 -5.480 1.00 0.00 N ATOM 351 CA ASP A 28 -2.867 -3.372 -4.401 1.00 0.00 C ATOM 352 C ASP A 28 -3.620 -3.335 -3.080 1.00 0.00 C ATOM 353 O ASP A 28 -4.422 -4.223 -2.802 1.00 0.00 O ATOM 354 CB ASP A 28 -1.931 -2.162 -4.523 1.00 0.00 C ATOM 355 CG ASP A 28 -0.765 -2.221 -3.563 1.00 0.00 C ATOM 356 OD1 ASP A 28 -0.490 -3.310 -3.031 1.00 0.00 O ATOM 357 OD2 ASP A 28 -0.129 -1.176 -3.343 1.00 0.00 O ATOM 0 H ASP A 28 -4.458 -2.557 -5.477 1.00 0.00 H new ATOM 0 HA ASP A 28 -2.256 -4.274 -4.451 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -1.552 -2.103 -5.543 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -2.499 -1.250 -4.341 1.00 0.00 H new ATOM 362 N LEU A 29 -3.387 -2.282 -2.300 1.00 0.00 N ATOM 363 CA LEU A 29 -4.057 -2.081 -1.016 1.00 0.00 C ATOM 364 C LEU A 29 -3.472 -0.884 -0.261 1.00 0.00 C ATOM 365 O LEU A 29 -4.209 0.035 0.069 1.00 0.00 O ATOM 366 CB LEU A 29 -4.010 -3.334 -0.132 1.00 0.00 C ATOM 367 CG LEU A 29 -4.879 -3.258 1.121 1.00 0.00 C ATOM 368 CD1 LEU A 29 -6.279 -2.785 0.761 1.00 0.00 C ATOM 369 CD2 LEU A 29 -4.934 -4.615 1.802 1.00 0.00 C ATOM 0 H LEU A 29 -2.727 -1.542 -2.540 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.102 -1.874 -1.245 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.324 -4.193 -0.725 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.977 -3.513 0.168 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.439 -2.540 1.813 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.889 -2.735 1.663 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.223 -1.796 0.305 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.729 -3.484 0.057 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.556 -4.549 2.694 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.358 -5.349 1.117 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.927 -4.922 2.084 1.00 0.00 H new ATOM 381 N PRO A 30 -2.148 -0.866 0.040 1.00 0.00 N ATOM 382 CA PRO A 30 -1.523 0.249 0.773 1.00 0.00 C ATOM 383 C PRO A 30 -1.820 1.613 0.160 1.00 0.00 C ATOM 384 O PRO A 30 -2.210 2.547 0.859 1.00 0.00 O ATOM 385 CB PRO A 30 -0.028 -0.050 0.681 1.00 0.00 C ATOM 386 CG PRO A 30 0.057 -1.524 0.498 1.00 0.00 C ATOM 387 CD PRO A 30 -1.162 -1.918 -0.287 1.00 0.00 C ATOM 0 HA PRO A 30 -1.905 0.310 1.792 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.430 0.479 -0.155 1.00 0.00 H new ATOM 0 HB3 PRO A 30 0.495 0.267 1.584 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.968 -1.799 -0.033 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.083 -2.035 1.460 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -0.955 -1.953 -1.357 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -1.521 -2.906 0.001 1.00 0.00 H new ATOM 395 N CYS A 31 -1.625 1.727 -1.144 1.00 0.00 N ATOM 396 CA CYS A 31 -1.866 2.981 -1.831 1.00 0.00 C ATOM 397 C CYS A 31 -3.288 3.046 -2.380 1.00 0.00 C ATOM 398 O CYS A 31 -3.907 4.109 -2.401 1.00 0.00 O ATOM 399 CB CYS A 31 -0.857 3.173 -2.960 1.00 0.00 C ATOM 400 SG CYS A 31 -0.855 1.839 -4.198 1.00 0.00 S ATOM 0 H CYS A 31 -1.302 0.968 -1.744 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.745 3.787 -1.107 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.066 4.118 -3.462 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.141 3.255 -2.530 1.00 0.00 H new ATOM 405 N VAL A 32 -3.801 1.900 -2.821 1.00 0.00 N ATOM 406 CA VAL A 32 -5.141 1.805 -3.370 1.00 0.00 C ATOM 407 C VAL A 32 -6.201 2.113 -2.305 1.00 0.00 C ATOM 408 O VAL A 32 -7.340 2.452 -2.626 1.00 0.00 O ATOM 409 CB VAL A 32 -5.357 0.402 -3.977 1.00 0.00 C ATOM 410 CG1 VAL A 32 -6.742 0.259 -4.554 1.00 0.00 C ATOM 411 CG2 VAL A 32 -4.329 0.136 -5.059 1.00 0.00 C ATOM 0 H VAL A 32 -3.295 1.014 -2.806 1.00 0.00 H new ATOM 0 HA VAL A 32 -5.248 2.550 -4.158 1.00 0.00 H new ATOM 0 HB VAL A 32 -5.242 -0.326 -3.174 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.860 -0.740 -4.973 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.481 0.413 -3.768 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -6.887 1.001 -5.339 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.492 -0.856 -5.479 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -4.427 0.884 -5.846 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.328 0.189 -4.631 1.00 0.00 H new ATOM 421 N LEU A 33 -5.802 2.023 -1.037 1.00 0.00 N ATOM 422 CA LEU A 33 -6.691 2.313 0.087 1.00 0.00 C ATOM 423 C LEU A 33 -7.240 3.739 -0.005 1.00 0.00 C ATOM 424 O LEU A 33 -8.310 4.038 0.525 1.00 0.00 O ATOM 425 CB LEU A 33 -5.935 2.153 1.407 1.00 0.00 C ATOM 426 CG LEU A 33 -6.789 2.308 2.666 1.00 0.00 C ATOM 427 CD1 LEU A 33 -7.695 1.101 2.852 1.00 0.00 C ATOM 428 CD2 LEU A 33 -5.907 2.497 3.884 1.00 0.00 C ATOM 0 H LEU A 33 -4.859 1.749 -0.761 1.00 0.00 H new ATOM 0 HA LEU A 33 -7.523 1.610 0.049 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -5.467 1.169 1.423 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -5.131 2.889 1.439 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.414 3.193 2.548 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -8.294 1.231 3.753 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -8.354 1.004 1.989 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -7.087 0.201 2.947 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -6.531 2.606 4.771 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -5.257 1.630 4.001 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -5.298 3.392 3.757 1.00 0.00 H new ATOM 440 N ALA A 34 -6.493 4.615 -0.675 1.00 0.00 N ATOM 441 CA ALA A 34 -6.889 6.010 -0.838 1.00 0.00 C ATOM 442 C ALA A 34 -8.187 6.138 -1.632 1.00 0.00 C ATOM 443 O ALA A 34 -9.051 6.948 -1.296 1.00 0.00 O ATOM 444 CB ALA A 34 -5.778 6.791 -1.524 1.00 0.00 C ATOM 0 H ALA A 34 -5.604 4.379 -1.116 1.00 0.00 H new ATOM 0 HA ALA A 34 -7.064 6.425 0.155 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.083 7.831 -1.641 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.873 6.744 -0.918 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.581 6.358 -2.505 1.00 0.00 H new ATOM 450 N ALA A 35 -8.322 5.335 -2.683 1.00 0.00 N ATOM 451 CA ALA A 35 -9.523 5.365 -3.517 1.00 0.00 C ATOM 452 C ALA A 35 -10.608 4.457 -2.948 1.00 0.00 C ATOM 453 O ALA A 35 -11.755 4.487 -3.391 1.00 0.00 O ATOM 454 CB ALA A 35 -9.196 4.980 -4.949 1.00 0.00 C ATOM 0 H ALA A 35 -7.619 4.658 -2.978 1.00 0.00 H new ATOM 0 HA ALA A 35 -9.905 6.386 -3.517 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -10.105 5.009 -5.550 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -8.468 5.681 -5.357 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -8.780 3.973 -4.969 1.00 0.00 H new ATOM 460 N LEU A 36 -10.240 3.677 -1.943 1.00 0.00 N ATOM 461 CA LEU A 36 -11.169 2.781 -1.271 1.00 0.00 C ATOM 462 C LEU A 36 -11.823 3.553 -0.122 1.00 0.00 C ATOM 463 O LEU A 36 -11.630 3.235 1.054 1.00 0.00 O ATOM 464 CB LEU A 36 -10.408 1.548 -0.754 1.00 0.00 C ATOM 465 CG LEU A 36 -11.264 0.416 -0.172 1.00 0.00 C ATOM 466 CD1 LEU A 36 -12.116 -0.244 -1.250 1.00 0.00 C ATOM 467 CD2 LEU A 36 -10.379 -0.619 0.505 1.00 0.00 C ATOM 0 H LEU A 36 -9.291 3.647 -1.571 1.00 0.00 H new ATOM 0 HA LEU A 36 -11.942 2.432 -1.955 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -9.816 1.142 -1.575 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.707 1.876 0.013 1.00 0.00 H new ATOM 0 HG LEU A 36 -11.935 0.850 0.569 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -12.711 -1.042 -0.806 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -12.779 0.498 -1.695 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -11.468 -0.661 -2.021 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -10.999 -1.417 0.914 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -9.685 -1.037 -0.224 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -9.818 -0.146 1.311 1.00 0.00 H new ATOM 479 N LYS A 37 -12.547 4.616 -0.480 1.00 0.00 N ATOM 480 CA LYS A 37 -13.190 5.503 0.488 1.00 0.00 C ATOM 481 C LYS A 37 -14.450 4.899 1.126 1.00 0.00 C ATOM 482 O LYS A 37 -15.469 5.574 1.277 1.00 0.00 O ATOM 483 CB LYS A 37 -13.515 6.854 -0.179 1.00 0.00 C ATOM 484 CG LYS A 37 -14.610 6.820 -1.248 1.00 0.00 C ATOM 485 CD LYS A 37 -14.114 6.289 -2.581 1.00 0.00 C ATOM 486 CE LYS A 37 -15.218 6.328 -3.629 1.00 0.00 C ATOM 487 NZ LYS A 37 -15.765 7.704 -3.813 1.00 0.00 N ATOM 0 H LYS A 37 -12.703 4.885 -1.451 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.481 5.651 1.303 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.812 7.559 0.597 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.603 7.244 -0.631 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -15.434 6.198 -0.898 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -15.007 7.826 -1.387 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -13.265 6.883 -2.920 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.759 5.266 -2.459 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -14.829 5.962 -4.579 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -16.022 5.654 -3.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -16.291 7.751 -4.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -16.403 7.932 -3.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -14.982 8.389 -3.835 1.00 0.00 H new ATOM 501 N ALA A 38 -14.370 3.644 1.533 1.00 0.00 N ATOM 502 CA ALA A 38 -15.496 2.985 2.178 1.00 0.00 C ATOM 503 C ALA A 38 -15.326 3.004 3.691 1.00 0.00 C ATOM 504 O ALA A 38 -14.209 3.127 4.193 1.00 0.00 O ATOM 505 CB ALA A 38 -15.636 1.555 1.677 1.00 0.00 C ATOM 0 H ALA A 38 -13.540 3.061 1.429 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.406 3.529 1.924 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -16.483 1.078 2.170 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -15.800 1.561 0.599 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -14.725 1.000 1.902 1.00 0.00 H new ATOM 511 N ALA A 39 -16.432 2.887 4.414 1.00 0.00 N ATOM 512 CA ALA A 39 -16.399 2.888 5.872 1.00 0.00 C ATOM 513 C ALA A 39 -16.857 1.542 6.419 1.00 0.00 C ATOM 514 O ALA A 39 -16.280 1.015 7.370 1.00 0.00 O ATOM 515 CB ALA A 39 -17.263 4.012 6.426 1.00 0.00 C ATOM 0 H ALA A 39 -17.365 2.790 4.014 1.00 0.00 H new ATOM 0 HA ALA A 39 -15.371 3.056 6.191 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -17.226 3.997 7.515 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -16.890 4.970 6.064 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -18.293 3.876 6.096 1.00 0.00 H new ATOM 521 N GLU A 40 -17.893 0.987 5.804 1.00 0.00 N ATOM 522 CA GLU A 40 -18.423 -0.305 6.219 1.00 0.00 C ATOM 523 C GLU A 40 -17.784 -1.422 5.397 1.00 0.00 C ATOM 524 O GLU A 40 -16.811 -1.187 4.678 1.00 0.00 O ATOM 525 CB GLU A 40 -19.946 -0.335 6.069 1.00 0.00 C ATOM 526 CG GLU A 40 -20.666 0.756 6.850 1.00 0.00 C ATOM 527 CD GLU A 40 -20.510 0.602 8.345 1.00 0.00 C ATOM 528 OE1 GLU A 40 -20.870 -0.467 8.876 1.00 0.00 O ATOM 529 OE2 GLU A 40 -20.050 1.559 8.993 1.00 0.00 O ATOM 0 H GLU A 40 -18.383 1.411 5.016 1.00 0.00 H new ATOM 0 HA GLU A 40 -18.180 -0.460 7.270 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -20.199 -0.239 5.013 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -20.314 -1.307 6.398 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -20.280 1.729 6.547 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -21.726 0.740 6.596 1.00 0.00 H new ATOM 536 N GLY A 41 -18.326 -2.632 5.504 1.00 0.00 N ATOM 537 CA GLY A 41 -17.782 -3.765 4.770 1.00 0.00 C ATOM 538 C GLY A 41 -18.123 -3.759 3.291 1.00 0.00 C ATOM 539 O GLY A 41 -18.689 -4.718 2.771 1.00 0.00 O ATOM 0 H GLY A 41 -19.134 -2.850 6.087 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -16.698 -3.772 4.883 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -18.155 -4.687 5.215 1.00 0.00 H new ATOM 543 N CYS A 42 -17.765 -2.685 2.602 1.00 0.00 N ATOM 544 CA CYS A 42 -18.026 -2.580 1.171 1.00 0.00 C ATOM 545 C CYS A 42 -16.787 -2.962 0.377 1.00 0.00 C ATOM 546 O CYS A 42 -16.771 -2.871 -0.849 1.00 0.00 O ATOM 547 CB CYS A 42 -18.474 -1.162 0.791 1.00 0.00 C ATOM 548 SG CYS A 42 -20.238 -0.770 1.099 1.00 0.00 S ATOM 0 H CYS A 42 -17.295 -1.876 3.008 1.00 0.00 H new ATOM 0 HA CYS A 42 -18.833 -3.271 0.928 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -17.862 -0.448 1.342 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -18.267 -1.008 -0.268 1.00 0.00 H new ATOM 0 HG CYS A 42 -20.480 0.455 0.737 1.00 0.00 H new ATOM 553 N ALA A 43 -15.755 -3.410 1.080 1.00 0.00 N ATOM 554 CA ALA A 43 -14.518 -3.828 0.437 1.00 0.00 C ATOM 555 C ALA A 43 -14.153 -5.235 0.869 1.00 0.00 C ATOM 556 O ALA A 43 -13.015 -5.673 0.699 1.00 0.00 O ATOM 557 CB ALA A 43 -13.387 -2.872 0.761 1.00 0.00 C ATOM 0 H ALA A 43 -15.751 -3.493 2.097 1.00 0.00 H new ATOM 0 HA ALA A 43 -14.675 -3.817 -0.642 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -12.475 -3.208 0.268 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -13.643 -1.873 0.409 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -13.229 -2.847 1.839 1.00 0.00 H new ATOM 563 N SER A 44 -15.131 -5.934 1.431 1.00 0.00 N ATOM 564 CA SER A 44 -14.942 -7.298 1.899 1.00 0.00 C ATOM 565 C SER A 44 -14.569 -8.218 0.742 1.00 0.00 C ATOM 566 O SER A 44 -13.824 -9.174 0.918 1.00 0.00 O ATOM 567 CB SER A 44 -16.217 -7.789 2.578 1.00 0.00 C ATOM 568 OG SER A 44 -16.715 -6.809 3.473 1.00 0.00 O ATOM 0 H SER A 44 -16.074 -5.572 1.574 1.00 0.00 H new ATOM 0 HA SER A 44 -14.124 -7.312 2.620 1.00 0.00 H new ATOM 0 HB2 SER A 44 -16.971 -8.018 1.825 1.00 0.00 H new ATOM 0 HB3 SER A 44 -16.015 -8.714 3.119 1.00 0.00 H new ATOM 0 HG SER A 44 -17.377 -6.252 3.013 1.00 0.00 H new ATOM 574 N CYS A 45 -15.081 -7.918 -0.448 1.00 0.00 N ATOM 575 CA CYS A 45 -14.774 -8.730 -1.629 1.00 0.00 C ATOM 576 C CYS A 45 -13.300 -8.619 -2.002 1.00 0.00 C ATOM 577 O CYS A 45 -12.732 -9.516 -2.625 1.00 0.00 O ATOM 578 CB CYS A 45 -15.625 -8.299 -2.823 1.00 0.00 C ATOM 579 SG CYS A 45 -15.557 -6.517 -3.203 1.00 0.00 S ATOM 0 H CYS A 45 -15.703 -7.129 -0.623 1.00 0.00 H new ATOM 0 HA CYS A 45 -15.003 -9.766 -1.378 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -15.302 -8.857 -3.702 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -16.662 -8.577 -2.632 1.00 0.00 H new ATOM 584 N PHE A 46 -12.705 -7.496 -1.638 1.00 0.00 N ATOM 585 CA PHE A 46 -11.312 -7.213 -1.938 1.00 0.00 C ATOM 586 C PHE A 46 -10.388 -7.631 -0.795 1.00 0.00 C ATOM 587 O PHE A 46 -9.526 -8.493 -0.961 1.00 0.00 O ATOM 588 CB PHE A 46 -11.201 -5.713 -2.183 1.00 0.00 C ATOM 589 CG PHE A 46 -9.865 -5.192 -2.624 1.00 0.00 C ATOM 590 CD1 PHE A 46 -8.784 -6.021 -2.890 1.00 0.00 C ATOM 591 CD2 PHE A 46 -9.711 -3.832 -2.777 1.00 0.00 C ATOM 592 CE1 PHE A 46 -7.578 -5.485 -3.296 1.00 0.00 C ATOM 593 CE2 PHE A 46 -8.521 -3.292 -3.179 1.00 0.00 C ATOM 594 CZ PHE A 46 -7.446 -4.117 -3.439 1.00 0.00 C ATOM 0 H PHE A 46 -13.177 -6.752 -1.124 1.00 0.00 H new ATOM 0 HA PHE A 46 -11.002 -7.782 -2.814 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -11.938 -5.438 -2.937 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -11.479 -5.198 -1.263 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -8.887 -7.090 -2.779 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -10.547 -3.179 -2.575 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -6.739 -6.134 -3.501 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -8.423 -2.223 -3.293 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.503 -3.694 -3.754 1.00 0.00 H new ATOM 604 N CYS A 47 -10.552 -6.989 0.351 1.00 0.00 N ATOM 605 CA CYS A 47 -9.709 -7.256 1.511 1.00 0.00 C ATOM 606 C CYS A 47 -10.160 -8.461 2.318 1.00 0.00 C ATOM 607 O CYS A 47 -10.199 -8.382 3.532 1.00 0.00 O ATOM 608 CB CYS A 47 -9.703 -6.054 2.449 1.00 0.00 C ATOM 609 SG CYS A 47 -9.035 -4.520 1.745 1.00 0.00 S ATOM 0 H CYS A 47 -11.264 -6.275 0.505 1.00 0.00 H new ATOM 0 HA CYS A 47 -8.716 -7.459 1.110 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -10.725 -5.867 2.779 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -9.123 -6.310 3.336 1.00 0.00 H new ATOM 614 N GLU A 48 -10.486 -9.572 1.686 1.00 0.00 N ATOM 615 CA GLU A 48 -10.908 -10.739 2.454 1.00 0.00 C ATOM 616 C GLU A 48 -9.718 -11.366 3.162 1.00 0.00 C ATOM 617 O GLU A 48 -9.575 -11.270 4.381 1.00 0.00 O ATOM 618 CB GLU A 48 -11.562 -11.785 1.558 1.00 0.00 C ATOM 619 CG GLU A 48 -13.039 -11.943 1.812 1.00 0.00 C ATOM 620 CD GLU A 48 -13.349 -12.575 3.154 1.00 0.00 C ATOM 621 OE1 GLU A 48 -12.405 -12.996 3.854 1.00 0.00 O ATOM 622 OE2 GLU A 48 -14.541 -12.647 3.511 1.00 0.00 O ATOM 0 H GLU A 48 -10.470 -9.696 0.674 1.00 0.00 H new ATOM 0 HA GLU A 48 -11.638 -10.400 3.189 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -11.407 -11.509 0.515 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -11.069 -12.745 1.711 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -13.517 -10.965 1.759 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -13.474 -12.554 1.021 1.00 0.00 H new ATOM 629 N ASP A 49 -8.855 -11.990 2.373 1.00 0.00 N ATOM 630 CA ASP A 49 -7.648 -12.617 2.889 1.00 0.00 C ATOM 631 C ASP A 49 -6.614 -11.527 3.145 1.00 0.00 C ATOM 632 O ASP A 49 -5.533 -11.772 3.679 1.00 0.00 O ATOM 633 CB ASP A 49 -7.114 -13.629 1.862 1.00 0.00 C ATOM 634 CG ASP A 49 -6.031 -14.544 2.403 1.00 0.00 C ATOM 635 OD1 ASP A 49 -5.800 -14.556 3.625 1.00 0.00 O ATOM 636 OD2 ASP A 49 -5.422 -15.274 1.594 1.00 0.00 O ATOM 0 H ASP A 49 -8.971 -12.075 1.363 1.00 0.00 H new ATOM 0 HA ASP A 49 -7.861 -13.147 3.817 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.943 -14.238 1.502 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -6.721 -13.086 1.003 1.00 0.00 H new ATOM 641 N HIS A 50 -6.966 -10.309 2.743 1.00 0.00 N ATOM 642 CA HIS A 50 -6.073 -9.167 2.905 1.00 0.00 C ATOM 643 C HIS A 50 -6.509 -8.259 4.060 1.00 0.00 C ATOM 644 O HIS A 50 -6.880 -7.101 3.849 1.00 0.00 O ATOM 645 CB HIS A 50 -5.996 -8.351 1.605 1.00 0.00 C ATOM 646 CG HIS A 50 -5.701 -9.170 0.381 1.00 0.00 C ATOM 647 ND1 HIS A 50 -4.683 -10.098 0.320 1.00 0.00 N ATOM 648 CD2 HIS A 50 -6.290 -9.184 -0.841 1.00 0.00 C ATOM 649 CE1 HIS A 50 -4.659 -10.650 -0.881 1.00 0.00 C ATOM 650 NE2 HIS A 50 -5.624 -10.114 -1.605 1.00 0.00 N ATOM 0 H HIS A 50 -7.860 -10.088 2.304 1.00 0.00 H new ATOM 0 HA HIS A 50 -5.086 -9.564 3.142 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -6.942 -7.829 1.460 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -5.225 -7.588 1.713 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -7.126 -8.578 -1.156 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -3.968 -11.410 -1.213 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -5.840 -10.351 -2.573 1.00 0.00 H new ATOM 658 N CYS A 51 -6.437 -8.772 5.284 1.00 0.00 N ATOM 659 CA CYS A 51 -6.795 -7.982 6.463 1.00 0.00 C ATOM 660 C CYS A 51 -5.595 -7.882 7.399 1.00 0.00 C ATOM 661 O CYS A 51 -5.709 -8.152 8.594 1.00 0.00 O ATOM 662 CB CYS A 51 -7.983 -8.590 7.227 1.00 0.00 C ATOM 663 SG CYS A 51 -9.515 -8.772 6.255 1.00 0.00 S ATOM 0 H CYS A 51 -6.136 -9.725 5.488 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.090 -6.992 6.116 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -7.690 -9.571 7.602 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -8.194 -7.966 8.096 1.00 0.00 H new ATOM 668 N HIS A 52 -4.445 -7.503 6.850 1.00 0.00 N ATOM 669 CA HIS A 52 -3.226 -7.378 7.641 1.00 0.00 C ATOM 670 C HIS A 52 -3.017 -5.930 8.058 1.00 0.00 C ATOM 671 O HIS A 52 -3.279 -5.543 9.195 1.00 0.00 O ATOM 672 CB HIS A 52 -2.000 -7.844 6.849 1.00 0.00 C ATOM 673 CG HIS A 52 -2.060 -9.242 6.310 1.00 0.00 C ATOM 674 ND1 HIS A 52 -3.015 -9.670 5.412 1.00 0.00 N ATOM 675 CD2 HIS A 52 -1.234 -10.297 6.504 1.00 0.00 C ATOM 676 CE1 HIS A 52 -2.771 -10.924 5.074 1.00 0.00 C ATOM 677 NE2 HIS A 52 -1.692 -11.329 5.720 1.00 0.00 N ATOM 0 H HIS A 52 -4.332 -7.277 5.862 1.00 0.00 H new ATOM 0 HA HIS A 52 -3.340 -8.009 8.522 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -1.850 -7.160 6.014 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.123 -7.760 7.491 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -0.373 -10.323 7.155 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -3.355 -11.517 4.386 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -1.269 -12.254 5.649 1.00 0.00 H new ATOM 685 N GLY A 53 -2.554 -5.126 7.117 1.00 0.00 N ATOM 686 CA GLY A 53 -2.332 -3.723 7.381 1.00 0.00 C ATOM 687 C GLY A 53 -3.157 -2.877 6.447 1.00 0.00 C ATOM 688 O GLY A 53 -3.940 -3.432 5.681 1.00 0.00 O ATOM 0 H GLY A 53 -2.326 -5.423 6.168 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -2.593 -3.495 8.415 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -1.275 -3.486 7.259 1.00 0.00 H new ATOM 692 N VAL A 54 -2.964 -1.550 6.518 1.00 0.00 N ATOM 693 CA VAL A 54 -3.664 -0.538 5.690 1.00 0.00 C ATOM 694 C VAL A 54 -5.191 -0.711 5.591 1.00 0.00 C ATOM 695 O VAL A 54 -5.933 0.152 6.047 1.00 0.00 O ATOM 696 CB VAL A 54 -3.051 -0.363 4.268 1.00 0.00 C ATOM 697 CG1 VAL A 54 -1.722 0.370 4.353 1.00 0.00 C ATOM 698 CG2 VAL A 54 -2.870 -1.687 3.539 1.00 0.00 C ATOM 0 H VAL A 54 -2.299 -1.133 7.170 1.00 0.00 H new ATOM 0 HA VAL A 54 -3.494 0.380 6.253 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.760 0.228 3.689 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.305 0.485 3.352 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -1.877 1.353 4.797 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.030 -0.202 4.971 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.440 -1.504 2.554 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -2.203 -2.330 4.113 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -3.838 -2.176 3.427 1.00 0.00 H new ATOM 708 N CYS A 55 -5.668 -1.793 4.991 1.00 0.00 N ATOM 709 CA CYS A 55 -7.101 -2.002 4.844 1.00 0.00 C ATOM 710 C CYS A 55 -7.791 -2.173 6.194 1.00 0.00 C ATOM 711 O CYS A 55 -8.798 -1.527 6.460 1.00 0.00 O ATOM 712 CB CYS A 55 -7.394 -3.204 3.948 1.00 0.00 C ATOM 713 SG CYS A 55 -9.106 -3.242 3.320 1.00 0.00 S ATOM 0 H CYS A 55 -5.087 -2.535 4.600 1.00 0.00 H new ATOM 0 HA CYS A 55 -7.504 -1.107 4.371 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -6.705 -3.194 3.103 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -7.200 -4.120 4.507 1.00 0.00 H new ATOM 718 N LYS A 56 -7.266 -3.032 7.066 1.00 0.00 N ATOM 719 CA LYS A 56 -7.908 -3.218 8.366 1.00 0.00 C ATOM 720 C LYS A 56 -7.631 -2.037 9.296 1.00 0.00 C ATOM 721 O LYS A 56 -8.160 -1.984 10.404 1.00 0.00 O ATOM 722 CB LYS A 56 -7.519 -4.540 9.038 1.00 0.00 C ATOM 723 CG LYS A 56 -6.179 -4.519 9.747 1.00 0.00 C ATOM 724 CD LYS A 56 -6.017 -5.731 10.653 1.00 0.00 C ATOM 725 CE LYS A 56 -7.039 -5.745 11.784 1.00 0.00 C ATOM 726 NZ LYS A 56 -6.769 -6.836 12.758 1.00 0.00 N ATOM 0 H LYS A 56 -6.429 -3.592 6.906 1.00 0.00 H new ATOM 0 HA LYS A 56 -8.980 -3.264 8.173 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -8.292 -4.807 9.759 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -7.503 -5.325 8.282 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -5.375 -4.502 9.011 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -6.091 -3.606 10.337 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -6.120 -6.641 10.062 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -5.012 -5.736 11.074 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -7.024 -4.785 12.300 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -8.039 -5.868 11.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -7.485 -6.813 13.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -6.809 -7.754 12.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -5.825 -6.705 13.173 1.00 0.00 H new ATOM 740 N ASP A 57 -6.842 -1.069 8.823 1.00 0.00 N ATOM 741 CA ASP A 57 -6.558 0.131 9.607 1.00 0.00 C ATOM 742 C ASP A 57 -7.865 0.900 9.756 1.00 0.00 C ATOM 743 O ASP A 57 -8.161 1.480 10.800 1.00 0.00 O ATOM 744 CB ASP A 57 -5.504 0.998 8.906 1.00 0.00 C ATOM 745 CG ASP A 57 -4.908 2.058 9.805 1.00 0.00 C ATOM 746 OD1 ASP A 57 -5.108 1.985 11.030 1.00 0.00 O ATOM 747 OD2 ASP A 57 -4.211 2.950 9.285 1.00 0.00 O ATOM 0 H ASP A 57 -6.392 -1.094 7.908 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.159 -0.140 10.585 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.705 0.357 8.533 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.957 1.479 8.039 1.00 0.00 H new ATOM 752 N LEU A 58 -8.666 0.841 8.695 1.00 0.00 N ATOM 753 CA LEU A 58 -9.978 1.465 8.673 1.00 0.00 C ATOM 754 C LEU A 58 -10.997 0.441 9.174 1.00 0.00 C ATOM 755 O LEU A 58 -11.974 0.797 9.837 1.00 0.00 O ATOM 756 CB LEU A 58 -10.314 1.939 7.249 1.00 0.00 C ATOM 757 CG LEU A 58 -11.514 2.888 7.118 1.00 0.00 C ATOM 758 CD1 LEU A 58 -11.377 3.730 5.862 1.00 0.00 C ATOM 759 CD2 LEU A 58 -12.824 2.115 7.078 1.00 0.00 C ATOM 0 H LEU A 58 -8.421 0.359 7.830 1.00 0.00 H new ATOM 0 HA LEU A 58 -9.998 2.342 9.320 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -9.436 2.437 6.837 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -10.502 1.061 6.631 1.00 0.00 H new ATOM 0 HG LEU A 58 -11.526 3.539 7.992 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -12.233 4.400 5.778 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -10.460 4.317 5.916 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -11.339 3.078 4.989 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -13.656 2.813 6.985 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -12.821 1.438 6.224 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -12.935 1.539 7.997 1.00 0.00 H new ATOM 771 N HIS A 59 -10.717 -0.836 8.860 1.00 0.00 N ATOM 772 CA HIS A 59 -11.546 -1.980 9.267 1.00 0.00 C ATOM 773 C HIS A 59 -12.798 -2.092 8.402 1.00 0.00 C ATOM 774 O HIS A 59 -13.851 -1.567 8.756 1.00 0.00 O ATOM 775 CB HIS A 59 -11.930 -1.878 10.755 1.00 0.00 C ATOM 776 CG HIS A 59 -12.621 -3.088 11.314 1.00 0.00 C ATOM 777 ND1 HIS A 59 -13.198 -3.104 12.565 1.00 0.00 N ATOM 778 CD2 HIS A 59 -12.820 -4.326 10.798 1.00 0.00 C ATOM 779 CE1 HIS A 59 -13.722 -4.294 12.796 1.00 0.00 C ATOM 780 NE2 HIS A 59 -13.507 -5.055 11.738 1.00 0.00 N ATOM 0 H HIS A 59 -9.900 -1.104 8.311 1.00 0.00 H new ATOM 0 HA HIS A 59 -10.953 -2.883 9.124 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -11.027 -1.692 11.336 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -12.579 -1.013 10.889 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -12.498 -4.674 9.828 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -14.238 -4.594 13.696 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -13.803 -6.026 11.636 1.00 0.00 H new ATOM 788 N LEU A 60 -12.683 -2.777 7.262 1.00 0.00 N ATOM 789 CA LEU A 60 -13.803 -2.940 6.375 1.00 0.00 C ATOM 790 C LEU A 60 -13.871 -4.345 5.755 1.00 0.00 C ATOM 791 O LEU A 60 -14.480 -4.527 4.699 1.00 0.00 O ATOM 792 CB LEU A 60 -13.809 -1.864 5.284 1.00 0.00 C ATOM 793 CG LEU A 60 -12.521 -1.628 4.479 1.00 0.00 C ATOM 794 CD1 LEU A 60 -12.821 -0.735 3.290 1.00 0.00 C ATOM 795 CD2 LEU A 60 -11.447 -0.970 5.322 1.00 0.00 C ATOM 0 H LEU A 60 -11.821 -3.221 6.945 1.00 0.00 H new ATOM 0 HA LEU A 60 -14.698 -2.819 6.985 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -14.601 -2.113 4.577 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -14.085 -0.919 5.752 1.00 0.00 H new ATOM 0 HG LEU A 60 -12.155 -2.600 4.148 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -11.907 -0.569 2.720 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -13.564 -1.215 2.653 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -13.208 0.221 3.642 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -10.552 -0.820 4.718 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -11.807 -0.007 5.683 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -11.208 -1.610 6.172 1.00 0.00 H new ATOM 807 N CYS A 61 -13.299 -5.346 6.434 1.00 0.00 N ATOM 808 CA CYS A 61 -13.373 -6.733 5.954 1.00 0.00 C ATOM 809 C CYS A 61 -13.905 -7.631 7.054 1.00 0.00 C ATOM 810 O CYS A 61 -13.582 -7.376 8.228 1.00 0.00 O ATOM 811 CB CYS A 61 -12.034 -7.305 5.452 1.00 0.00 C ATOM 812 SG CYS A 61 -10.581 -7.056 6.539 1.00 0.00 S ATOM 813 OXT CYS A 61 -14.638 -8.584 6.740 1.00 0.00 O ATOM 0 H CYS A 61 -12.785 -5.226 7.307 1.00 0.00 H new ATOM 0 HA CYS A 61 -14.045 -6.710 5.096 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -12.160 -8.376 5.290 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -11.815 -6.859 4.482 1.00 0.00 H new ATOM 1003 N CYS B 74 17.641 -7.458 7.962 1.00 0.00 N ATOM 1004 CA CYS B 74 16.455 -8.119 7.423 1.00 0.00 C ATOM 1005 C CYS B 74 16.248 -9.486 8.058 1.00 0.00 C ATOM 1006 O CYS B 74 15.312 -10.207 7.713 1.00 0.00 O ATOM 1007 CB CYS B 74 16.502 -8.230 5.897 1.00 0.00 C ATOM 1008 SG CYS B 74 18.006 -8.989 5.206 1.00 0.00 S ATOM 0 HA CYS B 74 15.601 -7.492 7.678 1.00 0.00 H new ATOM 0 HB2 CYS B 74 15.640 -8.810 5.567 1.00 0.00 H new ATOM 0 HB3 CYS B 74 16.395 -7.231 5.475 1.00 0.00 H new ATOM 1013 N ALA B 75 17.104 -9.830 9.008 1.00 0.00 N ATOM 1014 CA ALA B 75 16.996 -11.097 9.702 1.00 0.00 C ATOM 1015 C ALA B 75 16.693 -10.877 11.178 1.00 0.00 C ATOM 1016 O ALA B 75 16.803 -11.796 11.990 1.00 0.00 O ATOM 1017 CB ALA B 75 18.268 -11.913 9.535 1.00 0.00 C ATOM 0 H ALA B 75 17.882 -9.246 9.314 1.00 0.00 H new ATOM 0 HA ALA B 75 16.171 -11.656 9.261 1.00 0.00 H new ATOM 0 HB1 ALA B 75 18.165 -12.860 10.064 1.00 0.00 H new ATOM 0 HB2 ALA B 75 18.440 -12.106 8.476 1.00 0.00 H new ATOM 0 HB3 ALA B 75 19.112 -11.359 9.945 1.00 0.00 H new ATOM 1023 N ALA B 76 16.316 -9.651 11.522 1.00 0.00 N ATOM 1024 CA ALA B 76 16.002 -9.309 12.904 1.00 0.00 C ATOM 1025 C ALA B 76 14.643 -8.627 13.013 1.00 0.00 C ATOM 1026 O ALA B 76 13.663 -9.240 13.436 1.00 0.00 O ATOM 1027 CB ALA B 76 17.094 -8.421 13.491 1.00 0.00 C ATOM 0 H ALA B 76 16.220 -8.878 10.864 1.00 0.00 H new ATOM 0 HA ALA B 76 15.955 -10.235 13.477 1.00 0.00 H new ATOM 0 HB1 ALA B 76 16.846 -8.174 14.523 1.00 0.00 H new ATOM 0 HB2 ALA B 76 18.047 -8.950 13.463 1.00 0.00 H new ATOM 0 HB3 ALA B 76 17.171 -7.504 12.907 1.00 0.00 H new ATOM 1033 N ALA B 77 14.593 -7.352 12.636 1.00 0.00 N ATOM 1034 CA ALA B 77 13.360 -6.571 12.697 1.00 0.00 C ATOM 1035 C ALA B 77 12.268 -7.160 11.805 1.00 0.00 C ATOM 1036 O ALA B 77 11.096 -7.184 12.179 1.00 0.00 O ATOM 1037 CB ALA B 77 13.636 -5.130 12.295 1.00 0.00 C ATOM 0 H ALA B 77 15.398 -6.835 12.283 1.00 0.00 H new ATOM 0 HA ALA B 77 13.001 -6.602 13.726 1.00 0.00 H new ATOM 0 HB1 ALA B 77 12.711 -4.555 12.343 1.00 0.00 H new ATOM 0 HB2 ALA B 77 14.369 -4.696 12.976 1.00 0.00 H new ATOM 0 HB3 ALA B 77 14.026 -5.104 11.278 1.00 0.00 H new ATOM 1043 N ILE B 78 12.662 -7.632 10.630 1.00 0.00 N ATOM 1044 CA ILE B 78 11.730 -8.216 9.677 1.00 0.00 C ATOM 1045 C ILE B 78 11.284 -9.597 10.128 1.00 0.00 C ATOM 1046 O ILE B 78 10.110 -9.947 10.030 1.00 0.00 O ATOM 1047 CB ILE B 78 12.380 -8.265 8.272 1.00 0.00 C ATOM 1048 CG1 ILE B 78 12.241 -6.895 7.623 1.00 0.00 C ATOM 1049 CG2 ILE B 78 11.749 -9.325 7.383 1.00 0.00 C ATOM 1050 CD1 ILE B 78 13.254 -6.634 6.531 1.00 0.00 C ATOM 0 H ILE B 78 13.631 -7.621 10.312 1.00 0.00 H new ATOM 0 HA ILE B 78 10.839 -7.590 9.625 1.00 0.00 H new ATOM 0 HB ILE B 78 13.430 -8.531 8.390 1.00 0.00 H new ATOM 0 HG12 ILE B 78 11.238 -6.800 7.206 1.00 0.00 H new ATOM 0 HG13 ILE B 78 12.341 -6.127 8.390 1.00 0.00 H new ATOM 0 HG21 ILE B 78 12.238 -9.321 6.409 1.00 0.00 H new ATOM 0 HG22 ILE B 78 11.868 -10.305 7.845 1.00 0.00 H new ATOM 0 HG23 ILE B 78 10.688 -9.110 7.257 1.00 0.00 H new ATOM 0 HD11 ILE B 78 13.093 -5.639 6.116 1.00 0.00 H new ATOM 0 HD12 ILE B 78 14.260 -6.696 6.946 1.00 0.00 H new ATOM 0 HD13 ILE B 78 13.140 -7.379 5.743 1.00 0.00 H new ATOM 1062 N ALA B 79 12.229 -10.365 10.638 1.00 0.00 N ATOM 1063 CA ALA B 79 11.954 -11.714 11.117 1.00 0.00 C ATOM 1064 C ALA B 79 10.932 -11.725 12.256 1.00 0.00 C ATOM 1065 O ALA B 79 10.153 -12.666 12.394 1.00 0.00 O ATOM 1066 CB ALA B 79 13.242 -12.383 11.564 1.00 0.00 C ATOM 0 H ALA B 79 13.203 -10.077 10.733 1.00 0.00 H new ATOM 0 HA ALA B 79 11.522 -12.273 10.287 1.00 0.00 H new ATOM 0 HB1 ALA B 79 13.024 -13.390 11.920 1.00 0.00 H new ATOM 0 HB2 ALA B 79 13.935 -12.437 10.724 1.00 0.00 H new ATOM 0 HB3 ALA B 79 13.693 -11.803 12.369 1.00 0.00 H new ATOM 1072 N GLY B 80 10.944 -10.681 13.072 1.00 0.00 N ATOM 1073 CA GLY B 80 10.015 -10.600 14.185 1.00 0.00 C ATOM 1074 C GLY B 80 8.692 -9.968 13.803 1.00 0.00 C ATOM 1075 O GLY B 80 7.641 -10.350 14.320 1.00 0.00 O ATOM 0 H GLY B 80 11.579 -9.888 12.985 1.00 0.00 H new ATOM 0 HA2 GLY B 80 9.834 -11.602 14.575 1.00 0.00 H new ATOM 0 HA3 GLY B 80 10.469 -10.022 14.990 1.00 0.00 H new ATOM 1079 N ALA B 81 8.742 -8.986 12.912 1.00 0.00 N ATOM 1080 CA ALA B 81 7.537 -8.277 12.483 1.00 0.00 C ATOM 1081 C ALA B 81 6.658 -9.116 11.564 1.00 0.00 C ATOM 1082 O ALA B 81 5.441 -8.919 11.503 1.00 0.00 O ATOM 1083 CB ALA B 81 7.906 -6.973 11.802 1.00 0.00 C ATOM 0 H ALA B 81 9.602 -8.660 12.471 1.00 0.00 H new ATOM 0 HA ALA B 81 6.956 -8.069 13.382 1.00 0.00 H new ATOM 0 HB1 ALA B 81 6.999 -6.457 11.488 1.00 0.00 H new ATOM 0 HB2 ALA B 81 8.460 -6.343 12.498 1.00 0.00 H new ATOM 0 HB3 ALA B 81 8.525 -7.181 10.929 1.00 0.00 H new ATOM 1089 N VAL B 82 7.281 -10.053 10.861 1.00 0.00 N ATOM 1090 CA VAL B 82 6.584 -10.941 9.950 1.00 0.00 C ATOM 1091 C VAL B 82 5.652 -11.874 10.727 1.00 0.00 C ATOM 1092 O VAL B 82 4.468 -11.988 10.402 1.00 0.00 O ATOM 1093 CB VAL B 82 7.605 -11.763 9.113 1.00 0.00 C ATOM 1094 CG1 VAL B 82 7.000 -13.054 8.612 1.00 0.00 C ATOM 1095 CG2 VAL B 82 8.121 -10.957 7.933 1.00 0.00 C ATOM 0 H VAL B 82 8.287 -10.216 10.909 1.00 0.00 H new ATOM 0 HA VAL B 82 5.981 -10.341 9.268 1.00 0.00 H new ATOM 0 HB VAL B 82 8.438 -12.001 9.775 1.00 0.00 H new ATOM 0 HG11 VAL B 82 7.742 -13.602 8.031 1.00 0.00 H new ATOM 0 HG12 VAL B 82 6.683 -13.660 9.460 1.00 0.00 H new ATOM 0 HG13 VAL B 82 6.138 -12.832 7.982 1.00 0.00 H new ATOM 0 HG21 VAL B 82 8.833 -11.557 7.366 1.00 0.00 H new ATOM 0 HG22 VAL B 82 7.286 -10.680 7.289 1.00 0.00 H new ATOM 0 HG23 VAL B 82 8.614 -10.055 8.296 1.00 0.00 H new ATOM 1105 N ALA B 83 6.193 -12.525 11.757 1.00 0.00 N ATOM 1106 CA ALA B 83 5.408 -13.442 12.586 1.00 0.00 C ATOM 1107 C ALA B 83 4.334 -12.699 13.370 1.00 0.00 C ATOM 1108 O ALA B 83 3.303 -13.268 13.729 1.00 0.00 O ATOM 1109 CB ALA B 83 6.309 -14.224 13.528 1.00 0.00 C ATOM 0 H ALA B 83 7.170 -12.435 12.037 1.00 0.00 H new ATOM 0 HA ALA B 83 4.911 -14.146 11.919 1.00 0.00 H new ATOM 0 HB1 ALA B 83 5.704 -14.899 14.134 1.00 0.00 H new ATOM 0 HB2 ALA B 83 7.027 -14.803 12.947 1.00 0.00 H new ATOM 0 HB3 ALA B 83 6.843 -13.532 14.179 1.00 0.00 H new ATOM 1115 N ALA B 84 4.584 -11.422 13.629 1.00 0.00 N ATOM 1116 CA ALA B 84 3.650 -10.582 14.367 1.00 0.00 C ATOM 1117 C ALA B 84 2.375 -10.306 13.571 1.00 0.00 C ATOM 1118 O ALA B 84 1.334 -10.022 14.153 1.00 0.00 O ATOM 1119 CB ALA B 84 4.315 -9.268 14.753 1.00 0.00 C ATOM 0 H ALA B 84 5.435 -10.942 13.335 1.00 0.00 H new ATOM 0 HA ALA B 84 3.366 -11.126 15.268 1.00 0.00 H new ATOM 0 HB1 ALA B 84 3.606 -8.650 15.304 1.00 0.00 H new ATOM 0 HB2 ALA B 84 5.184 -9.470 15.379 1.00 0.00 H new ATOM 0 HB3 ALA B 84 4.632 -8.742 13.852 1.00 0.00 H new ATOM 1125 N CYS B 85 2.447 -10.371 12.243 1.00 0.00 N ATOM 1126 CA CYS B 85 1.266 -10.106 11.426 1.00 0.00 C ATOM 1127 C CYS B 85 0.467 -11.383 11.192 1.00 0.00 C ATOM 1128 O CYS B 85 -0.733 -11.338 10.915 1.00 0.00 O ATOM 1129 CB CYS B 85 1.650 -9.484 10.089 1.00 0.00 C ATOM 1130 SG CYS B 85 0.395 -8.327 9.438 1.00 0.00 S ATOM 0 H CYS B 85 3.292 -10.600 11.719 1.00 0.00 H new ATOM 0 HA CYS B 85 0.644 -9.397 11.973 1.00 0.00 H new ATOM 0 HB2 CYS B 85 2.597 -8.955 10.201 1.00 0.00 H new ATOM 0 HB3 CYS B 85 1.813 -10.279 9.361 1.00 0.00 H new ATOM 1135 N GLY B 86 1.130 -12.522 11.316 1.00 0.00 N ATOM 1136 CA GLY B 86 0.447 -13.785 11.132 1.00 0.00 C ATOM 1137 C GLY B 86 0.659 -14.401 9.765 1.00 0.00 C ATOM 1138 O GLY B 86 -0.286 -14.910 9.159 1.00 0.00 O ATOM 0 H GLY B 86 2.123 -12.595 11.539 1.00 0.00 H new ATOM 0 HA2 GLY B 86 0.789 -14.486 11.893 1.00 0.00 H new ATOM 0 HA3 GLY B 86 -0.621 -13.637 11.292 1.00 0.00 H new ATOM 1142 N GLY B 87 1.895 -14.386 9.282 1.00 0.00 N ATOM 1143 CA GLY B 87 2.179 -14.989 7.991 1.00 0.00 C ATOM 1144 C GLY B 87 2.625 -14.000 6.938 1.00 0.00 C ATOM 1145 O GLY B 87 2.068 -13.985 5.840 1.00 0.00 O ATOM 0 H GLY B 87 2.699 -13.972 9.754 1.00 0.00 H new ATOM 0 HA2 GLY B 87 2.954 -15.745 8.117 1.00 0.00 H new ATOM 0 HA3 GLY B 87 1.286 -15.504 7.637 1.00 0.00 H new ATOM 1149 N ILE B 88 3.638 -13.197 7.280 1.00 0.00 N ATOM 1150 CA ILE B 88 4.230 -12.179 6.389 1.00 0.00 C ATOM 1151 C ILE B 88 3.206 -11.176 5.857 1.00 0.00 C ATOM 1152 O ILE B 88 2.000 -11.302 6.085 1.00 0.00 O ATOM 1153 CB ILE B 88 5.031 -12.798 5.196 1.00 0.00 C ATOM 1154 CG1 ILE B 88 4.143 -13.073 3.977 1.00 0.00 C ATOM 1155 CG2 ILE B 88 5.730 -14.085 5.609 1.00 0.00 C ATOM 1156 CD1 ILE B 88 4.507 -12.235 2.769 1.00 0.00 C ATOM 0 H ILE B 88 4.081 -13.232 8.198 1.00 0.00 H new ATOM 0 HA ILE B 88 4.932 -11.640 7.026 1.00 0.00 H new ATOM 0 HB ILE B 88 5.777 -12.055 4.914 1.00 0.00 H new ATOM 0 HG12 ILE B 88 4.216 -14.128 3.714 1.00 0.00 H new ATOM 0 HG13 ILE B 88 3.103 -12.882 4.243 1.00 0.00 H new ATOM 0 HG21 ILE B 88 6.278 -14.491 4.758 1.00 0.00 H new ATOM 0 HG22 ILE B 88 6.425 -13.877 6.422 1.00 0.00 H new ATOM 0 HG23 ILE B 88 4.988 -14.811 5.942 1.00 0.00 H new ATOM 0 HD11 ILE B 88 3.840 -12.479 1.942 1.00 0.00 H new ATOM 0 HD12 ILE B 88 4.407 -11.178 3.016 1.00 0.00 H new ATOM 0 HD13 ILE B 88 5.537 -12.444 2.478 1.00 0.00 H new ATOM 1168 N ASP B 89 3.732 -10.177 5.149 1.00 0.00 N ATOM 1169 CA ASP B 89 2.949 -9.108 4.545 1.00 0.00 C ATOM 1170 C ASP B 89 3.909 -8.039 4.031 1.00 0.00 C ATOM 1171 O ASP B 89 4.838 -8.337 3.277 1.00 0.00 O ATOM 1172 CB ASP B 89 1.975 -8.486 5.560 1.00 0.00 C ATOM 1173 CG ASP B 89 0.947 -7.589 4.908 1.00 0.00 C ATOM 1174 OD1 ASP B 89 0.641 -7.803 3.723 1.00 0.00 O ATOM 1175 OD2 ASP B 89 0.453 -6.664 5.581 1.00 0.00 O ATOM 0 H ASP B 89 4.734 -10.090 4.978 1.00 0.00 H new ATOM 0 HA ASP B 89 2.357 -9.519 3.727 1.00 0.00 H new ATOM 0 HB2 ASP B 89 1.465 -9.282 6.103 1.00 0.00 H new ATOM 0 HB3 ASP B 89 2.540 -7.911 6.294 1.00 0.00 H new ATOM 1180 N LEU B 90 3.689 -6.818 4.492 1.00 0.00 N ATOM 1181 CA LEU B 90 4.502 -5.653 4.159 1.00 0.00 C ATOM 1182 C LEU B 90 3.839 -4.395 4.722 1.00 0.00 C ATOM 1183 O LEU B 90 4.449 -3.698 5.519 1.00 0.00 O ATOM 1184 CB LEU B 90 4.754 -5.511 2.650 1.00 0.00 C ATOM 1185 CG LEU B 90 5.566 -4.274 2.252 1.00 0.00 C ATOM 1186 CD1 LEU B 90 6.825 -4.159 3.099 1.00 0.00 C ATOM 1187 CD2 LEU B 90 5.920 -4.321 0.775 1.00 0.00 C ATOM 0 H LEU B 90 2.920 -6.601 5.126 1.00 0.00 H new ATOM 0 HA LEU B 90 5.482 -5.791 4.616 1.00 0.00 H new ATOM 0 HB2 LEU B 90 5.275 -6.401 2.297 1.00 0.00 H new ATOM 0 HB3 LEU B 90 3.793 -5.480 2.136 1.00 0.00 H new ATOM 0 HG LEU B 90 4.952 -3.391 2.432 1.00 0.00 H new ATOM 0 HD11 LEU B 90 7.386 -3.274 2.799 1.00 0.00 H new ATOM 0 HD12 LEU B 90 6.550 -4.075 4.150 1.00 0.00 H new ATOM 0 HD13 LEU B 90 7.443 -5.046 2.955 1.00 0.00 H new ATOM 0 HD21 LEU B 90 6.497 -3.435 0.511 1.00 0.00 H new ATOM 0 HD22 LEU B 90 6.512 -5.213 0.571 1.00 0.00 H new ATOM 0 HD23 LEU B 90 5.006 -4.349 0.182 1.00 0.00 H new ATOM 1199 N PRO B 91 2.576 -4.079 4.336 1.00 0.00 N ATOM 1200 CA PRO B 91 1.876 -2.896 4.854 1.00 0.00 C ATOM 1201 C PRO B 91 1.843 -2.865 6.379 1.00 0.00 C ATOM 1202 O PRO B 91 2.066 -1.823 6.994 1.00 0.00 O ATOM 1203 CB PRO B 91 0.458 -3.035 4.294 1.00 0.00 C ATOM 1204 CG PRO B 91 0.611 -3.882 3.080 1.00 0.00 C ATOM 1205 CD PRO B 91 1.732 -4.832 3.382 1.00 0.00 C ATOM 0 HA PRO B 91 2.373 -1.972 4.558 1.00 0.00 H new ATOM 0 HB2 PRO B 91 -0.210 -3.500 5.019 1.00 0.00 H new ATOM 0 HB3 PRO B 91 0.033 -2.062 4.047 1.00 0.00 H new ATOM 0 HG2 PRO B 91 -0.310 -4.422 2.861 1.00 0.00 H new ATOM 0 HG3 PRO B 91 0.839 -3.273 2.205 1.00 0.00 H new ATOM 0 HD2 PRO B 91 1.364 -5.761 3.818 1.00 0.00 H new ATOM 0 HD3 PRO B 91 2.285 -5.099 2.482 1.00 0.00 H new ATOM 1213 N CYS B 92 1.566 -4.013 6.985 1.00 0.00 N ATOM 1214 CA CYS B 92 1.509 -4.109 8.436 1.00 0.00 C ATOM 1215 C CYS B 92 2.910 -4.213 9.029 1.00 0.00 C ATOM 1216 O CYS B 92 3.180 -3.699 10.116 1.00 0.00 O ATOM 1217 CB CYS B 92 0.691 -5.333 8.861 1.00 0.00 C ATOM 1218 SG CYS B 92 1.479 -6.927 8.444 1.00 0.00 S ATOM 0 H CYS B 92 1.378 -4.887 6.495 1.00 0.00 H new ATOM 0 HA CYS B 92 1.030 -3.204 8.810 1.00 0.00 H new ATOM 0 HB2 CYS B 92 0.525 -5.291 9.937 1.00 0.00 H new ATOM 0 HB3 CYS B 92 -0.288 -5.287 8.385 1.00 0.00 H new ATOM 1223 N VAL B 93 3.788 -4.907 8.314 1.00 0.00 N ATOM 1224 CA VAL B 93 5.149 -5.121 8.751 1.00 0.00 C ATOM 1225 C VAL B 93 5.971 -3.832 8.676 1.00 0.00 C ATOM 1226 O VAL B 93 6.955 -3.676 9.399 1.00 0.00 O ATOM 1227 CB VAL B 93 5.811 -6.212 7.886 1.00 0.00 C ATOM 1228 CG1 VAL B 93 7.088 -6.700 8.520 1.00 0.00 C ATOM 1229 CG2 VAL B 93 4.866 -7.381 7.669 1.00 0.00 C ATOM 0 H VAL B 93 3.569 -5.335 7.414 1.00 0.00 H new ATOM 0 HA VAL B 93 5.121 -5.443 9.792 1.00 0.00 H new ATOM 0 HB VAL B 93 6.046 -5.767 6.919 1.00 0.00 H new ATOM 0 HG11 VAL B 93 7.536 -7.469 7.891 1.00 0.00 H new ATOM 0 HG12 VAL B 93 7.783 -5.867 8.626 1.00 0.00 H new ATOM 0 HG13 VAL B 93 6.870 -7.117 9.503 1.00 0.00 H new ATOM 0 HG21 VAL B 93 5.357 -8.137 7.056 1.00 0.00 H new ATOM 0 HG22 VAL B 93 4.596 -7.814 8.632 1.00 0.00 H new ATOM 0 HG23 VAL B 93 3.966 -7.032 7.163 1.00 0.00 H new ATOM 1239 N LEU B 94 5.563 -2.918 7.796 1.00 0.00 N ATOM 1240 CA LEU B 94 6.263 -1.649 7.617 1.00 0.00 C ATOM 1241 C LEU B 94 6.279 -0.845 8.919 1.00 0.00 C ATOM 1242 O LEU B 94 7.187 -0.054 9.159 1.00 0.00 O ATOM 1243 CB LEU B 94 5.609 -0.811 6.513 1.00 0.00 C ATOM 1244 CG LEU B 94 6.389 0.446 6.117 1.00 0.00 C ATOM 1245 CD1 LEU B 94 7.694 0.073 5.436 1.00 0.00 C ATOM 1246 CD2 LEU B 94 5.557 1.339 5.213 1.00 0.00 C ATOM 0 H LEU B 94 4.748 -3.035 7.194 1.00 0.00 H new ATOM 0 HA LEU B 94 7.288 -1.881 7.327 1.00 0.00 H new ATOM 0 HB2 LEU B 94 5.481 -1.436 5.629 1.00 0.00 H new ATOM 0 HB3 LEU B 94 4.613 -0.515 6.842 1.00 0.00 H new ATOM 0 HG LEU B 94 6.618 1.001 7.027 1.00 0.00 H new ATOM 0 HD11 LEU B 94 8.234 0.980 5.162 1.00 0.00 H new ATOM 0 HD12 LEU B 94 8.304 -0.520 6.118 1.00 0.00 H new ATOM 0 HD13 LEU B 94 7.483 -0.508 4.539 1.00 0.00 H new ATOM 0 HD21 LEU B 94 6.133 2.225 4.946 1.00 0.00 H new ATOM 0 HD22 LEU B 94 5.290 0.793 4.308 1.00 0.00 H new ATOM 0 HD23 LEU B 94 4.649 1.641 5.735 1.00 0.00 H new ATOM 1258 N ALA B 95 5.259 -1.055 9.755 1.00 0.00 N ATOM 1259 CA ALA B 95 5.146 -0.351 11.032 1.00 0.00 C ATOM 1260 C ALA B 95 6.323 -0.671 11.951 1.00 0.00 C ATOM 1261 O ALA B 95 6.807 0.194 12.681 1.00 0.00 O ATOM 1262 CB ALA B 95 3.837 -0.706 11.720 1.00 0.00 C ATOM 0 H ALA B 95 4.499 -1.709 9.569 1.00 0.00 H new ATOM 0 HA ALA B 95 5.161 0.719 10.823 1.00 0.00 H new ATOM 0 HB1 ALA B 95 3.769 -0.174 12.669 1.00 0.00 H new ATOM 0 HB2 ALA B 95 3.001 -0.419 11.082 1.00 0.00 H new ATOM 0 HB3 ALA B 95 3.802 -1.780 11.903 1.00 0.00 H new ATOM 1268 N ALA B 96 6.783 -1.916 11.904 1.00 0.00 N ATOM 1269 CA ALA B 96 7.911 -2.345 12.721 1.00 0.00 C ATOM 1270 C ALA B 96 9.189 -2.346 11.890 1.00 0.00 C ATOM 1271 O ALA B 96 10.233 -2.834 12.323 1.00 0.00 O ATOM 1272 CB ALA B 96 7.651 -3.723 13.308 1.00 0.00 C ATOM 0 H ALA B 96 6.392 -2.646 11.308 1.00 0.00 H new ATOM 0 HA ALA B 96 8.033 -1.643 13.546 1.00 0.00 H new ATOM 0 HB1 ALA B 96 8.504 -4.027 13.915 1.00 0.00 H new ATOM 0 HB2 ALA B 96 6.756 -3.691 13.930 1.00 0.00 H new ATOM 0 HB3 ALA B 96 7.506 -4.441 12.501 1.00 0.00 H new ATOM 1278 N LEU B 97 9.085 -1.781 10.695 1.00 0.00 N ATOM 1279 CA LEU B 97 10.202 -1.682 9.772 1.00 0.00 C ATOM 1280 C LEU B 97 10.665 -0.229 9.718 1.00 0.00 C ATOM 1281 O LEU B 97 10.485 0.461 8.716 1.00 0.00 O ATOM 1282 CB LEU B 97 9.765 -2.167 8.384 1.00 0.00 C ATOM 1283 CG LEU B 97 10.885 -2.389 7.364 1.00 0.00 C ATOM 1284 CD1 LEU B 97 11.888 -3.426 7.861 1.00 0.00 C ATOM 1285 CD2 LEU B 97 10.292 -2.803 6.023 1.00 0.00 C ATOM 0 H LEU B 97 8.219 -1.377 10.339 1.00 0.00 H new ATOM 0 HA LEU B 97 11.029 -2.308 10.108 1.00 0.00 H new ATOM 0 HB2 LEU B 97 9.220 -3.103 8.504 1.00 0.00 H new ATOM 0 HB3 LEU B 97 9.065 -1.441 7.972 1.00 0.00 H new ATOM 0 HG LEU B 97 11.424 -1.451 7.234 1.00 0.00 H new ATOM 0 HD11 LEU B 97 12.671 -3.562 7.115 1.00 0.00 H new ATOM 0 HD12 LEU B 97 12.333 -3.084 8.795 1.00 0.00 H new ATOM 0 HD13 LEU B 97 11.378 -4.375 8.028 1.00 0.00 H new ATOM 0 HD21 LEU B 97 11.095 -2.959 5.303 1.00 0.00 H new ATOM 0 HD22 LEU B 97 9.729 -3.728 6.144 1.00 0.00 H new ATOM 0 HD23 LEU B 97 9.628 -2.018 5.661 1.00 0.00 H new ATOM 1297 N LYS B 98 11.232 0.231 10.829 1.00 0.00 N ATOM 1298 CA LYS B 98 11.701 1.616 10.963 1.00 0.00 C ATOM 1299 C LYS B 98 13.030 1.853 10.248 1.00 0.00 C ATOM 1300 O LYS B 98 13.822 2.694 10.674 1.00 0.00 O ATOM 1301 CB LYS B 98 11.877 1.963 12.442 1.00 0.00 C ATOM 1302 CG LYS B 98 10.662 1.645 13.300 1.00 0.00 C ATOM 1303 CD LYS B 98 10.939 1.833 14.791 1.00 0.00 C ATOM 1304 CE LYS B 98 11.764 0.689 15.382 1.00 0.00 C ATOM 1305 NZ LYS B 98 13.198 0.731 14.980 1.00 0.00 N ATOM 0 H LYS B 98 11.381 -0.339 11.662 1.00 0.00 H new ATOM 0 HA LYS B 98 10.946 2.252 10.501 1.00 0.00 H new ATOM 0 HB2 LYS B 98 12.737 1.419 12.832 1.00 0.00 H new ATOM 0 HB3 LYS B 98 12.104 3.025 12.531 1.00 0.00 H new ATOM 0 HG2 LYS B 98 9.832 2.287 13.003 1.00 0.00 H new ATOM 0 HG3 LYS B 98 10.350 0.617 13.118 1.00 0.00 H new ATOM 0 HD2 LYS B 98 11.467 2.774 14.943 1.00 0.00 H new ATOM 0 HD3 LYS B 98 9.993 1.909 15.326 1.00 0.00 H new ATOM 0 HE2 LYS B 98 11.697 0.725 16.469 1.00 0.00 H new ATOM 0 HE3 LYS B 98 11.333 -0.261 15.068 1.00 0.00 H new ATOM 0 HZ1 LYS B 98 13.789 0.394 15.767 1.00 0.00 H new ATOM 0 HZ2 LYS B 98 13.344 0.120 14.151 1.00 0.00 H new ATOM 0 HZ3 LYS B 98 13.463 1.708 14.741 1.00 0.00 H new ATOM 1361 N CYS B 103 18.137 -1.395 4.630 1.00 0.00 N ATOM 1362 CA CYS B 103 17.865 -2.334 5.705 1.00 0.00 C ATOM 1363 C CYS B 103 16.474 -2.944 5.525 1.00 0.00 C ATOM 1364 O CYS B 103 16.139 -3.950 6.147 1.00 0.00 O ATOM 1365 CB CYS B 103 17.960 -1.627 7.069 1.00 0.00 C ATOM 1366 SG CYS B 103 19.616 -0.971 7.513 1.00 0.00 S ATOM 0 HA CYS B 103 18.609 -3.130 5.673 1.00 0.00 H new ATOM 0 HB2 CYS B 103 17.248 -0.802 7.080 1.00 0.00 H new ATOM 0 HB3 CYS B 103 17.648 -2.328 7.843 1.00 0.00 H new ATOM 0 HG CYS B 103 19.558 -0.400 8.680 1.00 0.00 H new ATOM 1371 N ALA B 104 15.668 -2.318 4.667 1.00 0.00 N ATOM 1372 CA ALA B 104 14.313 -2.785 4.400 1.00 0.00 C ATOM 1373 C ALA B 104 14.181 -3.372 2.999 1.00 0.00 C ATOM 1374 O ALA B 104 13.311 -4.207 2.753 1.00 0.00 O ATOM 1375 CB ALA B 104 13.323 -1.647 4.576 1.00 0.00 C ATOM 0 H ALA B 104 15.934 -1.483 4.145 1.00 0.00 H new ATOM 0 HA ALA B 104 14.092 -3.576 5.116 1.00 0.00 H new ATOM 0 HB1 ALA B 104 12.314 -2.008 4.374 1.00 0.00 H new ATOM 0 HB2 ALA B 104 13.377 -1.273 5.598 1.00 0.00 H new ATOM 0 HB3 ALA B 104 13.566 -0.842 3.882 1.00 0.00 H new ATOM 1381 N SER B 105 15.042 -2.933 2.083 1.00 0.00 N ATOM 1382 CA SER B 105 15.011 -3.417 0.703 1.00 0.00 C ATOM 1383 C SER B 105 15.244 -4.926 0.641 1.00 0.00 C ATOM 1384 O SER B 105 14.785 -5.594 -0.279 1.00 0.00 O ATOM 1385 CB SER B 105 16.049 -2.680 -0.139 1.00 0.00 C ATOM 1386 OG SER B 105 17.320 -2.699 0.486 1.00 0.00 O ATOM 0 H SER B 105 15.770 -2.243 2.271 1.00 0.00 H new ATOM 0 HA SER B 105 14.020 -3.215 0.295 1.00 0.00 H new ATOM 0 HB2 SER B 105 16.118 -3.142 -1.124 1.00 0.00 H new ATOM 0 HB3 SER B 105 15.731 -1.649 -0.293 1.00 0.00 H new ATOM 0 HG SER B 105 17.967 -2.222 -0.074 1.00 0.00 H new ATOM 1392 N CYS B 106 15.936 -5.454 1.648 1.00 0.00 N ATOM 1393 CA CYS B 106 16.216 -6.889 1.745 1.00 0.00 C ATOM 1394 C CYS B 106 14.906 -7.686 1.814 1.00 0.00 C ATOM 1395 O CYS B 106 14.875 -8.893 1.565 1.00 0.00 O ATOM 1396 CB CYS B 106 17.066 -7.143 2.998 1.00 0.00 C ATOM 1397 SG CYS B 106 17.698 -8.844 3.200 1.00 0.00 S ATOM 0 H CYS B 106 16.318 -4.904 2.418 1.00 0.00 H new ATOM 0 HA CYS B 106 16.762 -7.217 0.861 1.00 0.00 H new ATOM 0 HB2 CYS B 106 17.915 -6.460 2.982 1.00 0.00 H new ATOM 0 HB3 CYS B 106 16.470 -6.891 3.875 1.00 0.00 H new ATOM 1402 N PHE B 107 13.832 -6.985 2.163 1.00 0.00 N ATOM 1403 CA PHE B 107 12.507 -7.569 2.291 1.00 0.00 C ATOM 1404 C PHE B 107 11.614 -7.205 1.098 1.00 0.00 C ATOM 1405 O PHE B 107 11.202 -8.081 0.345 1.00 0.00 O ATOM 1406 CB PHE B 107 11.914 -7.049 3.593 1.00 0.00 C ATOM 1407 CG PHE B 107 10.516 -7.476 3.936 1.00 0.00 C ATOM 1408 CD1 PHE B 107 9.760 -8.326 3.138 1.00 0.00 C ATOM 1409 CD2 PHE B 107 9.960 -6.992 5.097 1.00 0.00 C ATOM 1410 CE1 PHE B 107 8.480 -8.671 3.504 1.00 0.00 C ATOM 1411 CE2 PHE B 107 8.691 -7.327 5.467 1.00 0.00 C ATOM 1412 CZ PHE B 107 7.943 -8.168 4.670 1.00 0.00 C ATOM 0 H PHE B 107 13.860 -5.986 2.366 1.00 0.00 H new ATOM 0 HA PHE B 107 12.574 -8.657 2.303 1.00 0.00 H new ATOM 0 HB2 PHE B 107 12.569 -7.357 4.408 1.00 0.00 H new ATOM 0 HB3 PHE B 107 11.935 -5.960 3.561 1.00 0.00 H new ATOM 0 HD1 PHE B 107 10.181 -8.718 2.224 1.00 0.00 H new ATOM 0 HD2 PHE B 107 10.539 -6.334 5.728 1.00 0.00 H new ATOM 0 HE1 PHE B 107 7.898 -9.333 2.881 1.00 0.00 H new ATOM 0 HE2 PHE B 107 8.273 -6.935 6.382 1.00 0.00 H new ATOM 0 HZ PHE B 107 6.937 -8.433 4.959 1.00 0.00 H new ATOM 1422 N CYS B 108 11.297 -5.916 0.944 1.00 0.00 N ATOM 1423 CA CYS B 108 10.420 -5.464 -0.148 1.00 0.00 C ATOM 1424 C CYS B 108 11.110 -5.485 -1.507 1.00 0.00 C ATOM 1425 O CYS B 108 10.620 -4.851 -2.433 1.00 0.00 O ATOM 1426 CB CYS B 108 9.920 -4.034 0.090 1.00 0.00 C ATOM 1427 SG CYS B 108 10.385 -3.296 1.691 1.00 0.00 S ATOM 0 H CYS B 108 11.630 -5.170 1.555 1.00 0.00 H new ATOM 0 HA CYS B 108 9.588 -6.168 -0.154 1.00 0.00 H new ATOM 0 HB2 CYS B 108 10.301 -3.397 -0.708 1.00 0.00 H new ATOM 0 HB3 CYS B 108 8.833 -4.030 0.010 1.00 0.00 H new ATOM 1432 N GLU B 109 12.240 -6.182 -1.607 1.00 0.00 N ATOM 1433 CA GLU B 109 13.025 -6.266 -2.844 1.00 0.00 C ATOM 1434 C GLU B 109 12.141 -6.334 -4.091 1.00 0.00 C ATOM 1435 O GLU B 109 12.030 -5.359 -4.838 1.00 0.00 O ATOM 1436 CB GLU B 109 13.942 -7.494 -2.786 1.00 0.00 C ATOM 1437 CG GLU B 109 15.001 -7.539 -3.879 1.00 0.00 C ATOM 1438 CD GLU B 109 16.016 -6.429 -3.755 1.00 0.00 C ATOM 1439 OE1 GLU B 109 16.764 -6.420 -2.759 1.00 0.00 O ATOM 1440 OE2 GLU B 109 16.062 -5.562 -4.650 1.00 0.00 O ATOM 0 H GLU B 109 12.641 -6.708 -0.831 1.00 0.00 H new ATOM 0 HA GLU B 109 13.620 -5.356 -2.920 1.00 0.00 H new ATOM 0 HB2 GLU B 109 14.438 -7.517 -1.815 1.00 0.00 H new ATOM 0 HB3 GLU B 109 13.330 -8.393 -2.853 1.00 0.00 H new ATOM 0 HG2 GLU B 109 15.514 -8.500 -3.842 1.00 0.00 H new ATOM 0 HG3 GLU B 109 14.515 -7.474 -4.853 1.00 0.00 H new ATOM 1447 N ASP B 110 11.508 -7.477 -4.308 1.00 0.00 N ATOM 1448 CA ASP B 110 10.633 -7.641 -5.458 1.00 0.00 C ATOM 1449 C ASP B 110 9.185 -7.441 -5.033 1.00 0.00 C ATOM 1450 O ASP B 110 8.372 -6.909 -5.791 1.00 0.00 O ATOM 1451 CB ASP B 110 10.830 -9.016 -6.101 1.00 0.00 C ATOM 1452 CG ASP B 110 10.165 -9.122 -7.456 1.00 0.00 C ATOM 1453 OD1 ASP B 110 8.926 -9.223 -7.506 1.00 0.00 O ATOM 1454 OD2 ASP B 110 10.884 -9.083 -8.474 1.00 0.00 O ATOM 0 H ASP B 110 11.583 -8.298 -3.708 1.00 0.00 H new ATOM 0 HA ASP B 110 10.887 -6.889 -6.205 1.00 0.00 H new ATOM 0 HB2 ASP B 110 11.897 -9.215 -6.207 1.00 0.00 H new ATOM 0 HB3 ASP B 110 10.427 -9.784 -5.441 1.00 0.00 H new ATOM 1459 N HIS B 111 8.876 -7.852 -3.803 1.00 0.00 N ATOM 1460 CA HIS B 111 7.529 -7.705 -3.251 1.00 0.00 C ATOM 1461 C HIS B 111 7.255 -6.233 -2.976 1.00 0.00 C ATOM 1462 O HIS B 111 7.509 -5.747 -1.872 1.00 0.00 O ATOM 1463 CB HIS B 111 7.374 -8.479 -1.932 1.00 0.00 C ATOM 1464 CG HIS B 111 8.255 -9.682 -1.788 1.00 0.00 C ATOM 1465 ND1 HIS B 111 9.187 -9.984 -0.853 1.00 0.00 N flip ATOM 1466 CD2 HIS B 111 8.229 -10.749 -2.658 1.00 0.00 C flip ATOM 1467 CE1 HIS B 111 9.700 -11.219 -1.169 1.00 0.00 C flip ATOM 1468 NE2 HIS B 111 9.102 -11.659 -2.264 1.00 0.00 N flip ATOM 0 H HIS B 111 9.543 -8.291 -3.168 1.00 0.00 H new ATOM 0 HA HIS B 111 6.824 -8.105 -3.980 1.00 0.00 H new ATOM 0 HB2 HIS B 111 7.578 -7.799 -1.105 1.00 0.00 H new ATOM 0 HB3 HIS B 111 6.336 -8.796 -1.836 1.00 0.00 H new ATOM 0 HD1 HIS B 111 9.458 -9.402 -0.060 1.00 0.00 H new ATOM 0 HD2 HIS B 111 7.594 -10.829 -3.528 1.00 0.00 H new ATOM 0 HE1 HIS B 111 10.465 -11.744 -0.615 1.00 0.00 H new ATOM 1476 N CYS B 112 6.769 -5.510 -3.973 1.00 0.00 N ATOM 1477 CA CYS B 112 6.511 -4.093 -3.794 1.00 0.00 C ATOM 1478 C CYS B 112 5.432 -3.571 -4.732 1.00 0.00 C ATOM 1479 O CYS B 112 5.421 -3.871 -5.924 1.00 0.00 O ATOM 1480 CB CYS B 112 7.805 -3.298 -3.994 1.00 0.00 C ATOM 1481 SG CYS B 112 8.465 -2.564 -2.459 1.00 0.00 S ATOM 0 H CYS B 112 6.549 -5.875 -4.900 1.00 0.00 H new ATOM 0 HA CYS B 112 6.144 -3.959 -2.776 1.00 0.00 H new ATOM 0 HB2 CYS B 112 8.561 -3.955 -4.425 1.00 0.00 H new ATOM 0 HB3 CYS B 112 7.623 -2.503 -4.717 1.00 0.00 H new ATOM 1486 N HIS B 113 4.551 -2.756 -4.167 1.00 0.00 N ATOM 1487 CA HIS B 113 3.464 -2.119 -4.897 1.00 0.00 C ATOM 1488 C HIS B 113 3.118 -0.829 -4.167 1.00 0.00 C ATOM 1489 O HIS B 113 3.068 0.255 -4.751 1.00 0.00 O ATOM 1490 CB HIS B 113 2.234 -3.024 -4.968 1.00 0.00 C ATOM 1491 CG HIS B 113 1.594 -3.068 -6.322 1.00 0.00 C ATOM 1492 ND1 HIS B 113 0.549 -2.376 -6.837 1.00 0.00 N flip ATOM 1493 CD2 HIS B 113 2.028 -3.900 -7.330 1.00 0.00 C flip ATOM 1494 CE1 HIS B 113 0.369 -2.805 -8.129 1.00 0.00 C flip ATOM 1495 NE2 HIS B 113 1.276 -3.726 -8.402 1.00 0.00 N flip ATOM 0 H HIS B 113 4.572 -2.516 -3.176 1.00 0.00 H new ATOM 0 HA HIS B 113 3.777 -1.919 -5.922 1.00 0.00 H new ATOM 0 HB2 HIS B 113 2.521 -4.035 -4.679 1.00 0.00 H new ATOM 0 HB3 HIS B 113 1.499 -2.681 -4.240 1.00 0.00 H new ATOM 0 HD2 HIS B 113 2.856 -4.589 -7.255 1.00 0.00 H new ATOM 0 HE1 HIS B 113 -0.389 -2.448 -8.810 1.00 0.00 H new ATOM 0 HE2 HIS B 113 1.378 -4.219 -9.289 1.00 0.00 H new ATOM 1503 N GLY B 114 2.938 -0.973 -2.861 1.00 0.00 N ATOM 1504 CA GLY B 114 2.655 0.150 -1.988 1.00 0.00 C ATOM 1505 C GLY B 114 3.640 0.156 -0.838 1.00 0.00 C ATOM 1506 O GLY B 114 4.694 -0.469 -0.961 1.00 0.00 O ATOM 0 H GLY B 114 2.985 -1.872 -2.381 1.00 0.00 H new ATOM 0 HA2 GLY B 114 2.725 1.084 -2.545 1.00 0.00 H new ATOM 0 HA3 GLY B 114 1.636 0.081 -1.608 1.00 0.00 H new ATOM 1510 N VAL B 115 3.295 0.834 0.273 1.00 0.00 N ATOM 1511 CA VAL B 115 4.148 0.927 1.485 1.00 0.00 C ATOM 1512 C VAL B 115 5.638 1.137 1.166 1.00 0.00 C ATOM 1513 O VAL B 115 6.091 2.276 1.098 1.00 0.00 O ATOM 1514 CB VAL B 115 3.954 -0.264 2.468 1.00 0.00 C ATOM 1515 CG1 VAL B 115 2.788 0.013 3.405 1.00 0.00 C ATOM 1516 CG2 VAL B 115 3.712 -1.578 1.742 1.00 0.00 C ATOM 0 H VAL B 115 2.412 1.338 0.361 1.00 0.00 H new ATOM 0 HA VAL B 115 3.798 1.825 1.994 1.00 0.00 H new ATOM 0 HB VAL B 115 4.879 -0.360 3.037 1.00 0.00 H new ATOM 0 HG11 VAL B 115 2.662 -0.827 4.088 1.00 0.00 H new ATOM 0 HG12 VAL B 115 2.988 0.919 3.977 1.00 0.00 H new ATOM 0 HG13 VAL B 115 1.877 0.146 2.822 1.00 0.00 H new ATOM 0 HG21 VAL B 115 3.583 -2.378 2.471 1.00 0.00 H new ATOM 0 HG22 VAL B 115 2.813 -1.496 1.130 1.00 0.00 H new ATOM 0 HG23 VAL B 115 4.566 -1.804 1.103 1.00 0.00 H new ATOM 1526 N CYS B 116 6.399 0.061 0.944 1.00 0.00 N ATOM 1527 CA CYS B 116 7.817 0.203 0.600 1.00 0.00 C ATOM 1528 C CYS B 116 7.958 0.980 -0.712 1.00 0.00 C ATOM 1529 O CYS B 116 8.902 1.746 -0.896 1.00 0.00 O ATOM 1530 CB CYS B 116 8.514 -1.161 0.484 1.00 0.00 C ATOM 1531 SG CYS B 116 8.921 -1.932 2.088 1.00 0.00 S ATOM 0 H CYS B 116 6.065 -0.901 0.995 1.00 0.00 H new ATOM 0 HA CYS B 116 8.303 0.754 1.405 1.00 0.00 H new ATOM 0 HB2 CYS B 116 7.872 -1.838 -0.079 1.00 0.00 H new ATOM 0 HB3 CYS B 116 9.432 -1.040 -0.091 1.00 0.00 H new ATOM 1536 N LYS B 117 6.992 0.799 -1.611 1.00 0.00 N ATOM 1537 CA LYS B 117 6.994 1.512 -2.895 1.00 0.00 C ATOM 1538 C LYS B 117 6.530 2.952 -2.727 1.00 0.00 C ATOM 1539 O LYS B 117 6.828 3.801 -3.563 1.00 0.00 O ATOM 1540 CB LYS B 117 6.112 0.816 -3.934 1.00 0.00 C ATOM 1541 CG LYS B 117 6.851 -0.217 -4.767 1.00 0.00 C ATOM 1542 CD LYS B 117 7.869 0.420 -5.708 1.00 0.00 C ATOM 1543 CE LYS B 117 7.208 1.140 -6.882 1.00 0.00 C ATOM 1544 NZ LYS B 117 6.433 0.215 -7.761 1.00 0.00 N ATOM 0 H LYS B 117 6.201 0.169 -1.479 1.00 0.00 H new ATOM 0 HA LYS B 117 8.024 1.505 -3.252 1.00 0.00 H new ATOM 0 HB2 LYS B 117 5.279 0.331 -3.425 1.00 0.00 H new ATOM 0 HB3 LYS B 117 5.685 1.568 -4.598 1.00 0.00 H new ATOM 0 HG2 LYS B 117 7.360 -0.918 -4.105 1.00 0.00 H new ATOM 0 HG3 LYS B 117 6.132 -0.793 -5.349 1.00 0.00 H new ATOM 0 HD2 LYS B 117 8.482 1.128 -5.150 1.00 0.00 H new ATOM 0 HD3 LYS B 117 8.539 -0.351 -6.089 1.00 0.00 H new ATOM 0 HE2 LYS B 117 6.543 1.915 -6.500 1.00 0.00 H new ATOM 0 HE3 LYS B 117 7.974 1.641 -7.474 1.00 0.00 H new ATOM 0 HZ1 LYS B 117 6.221 0.689 -8.662 1.00 0.00 H new ATOM 0 HZ2 LYS B 117 6.994 -0.642 -7.943 1.00 0.00 H new ATOM 0 HZ3 LYS B 117 5.543 -0.047 -7.290 1.00 0.00 H new ATOM 1558 N ASP B 118 5.811 3.224 -1.638 1.00 0.00 N ATOM 1559 CA ASP B 118 5.324 4.573 -1.364 1.00 0.00 C ATOM 1560 C ASP B 118 6.514 5.510 -1.189 1.00 0.00 C ATOM 1561 O ASP B 118 6.578 6.572 -1.805 1.00 0.00 O ATOM 1562 CB ASP B 118 4.442 4.584 -0.111 1.00 0.00 C ATOM 1563 CG ASP B 118 3.519 5.781 -0.048 1.00 0.00 C ATOM 1564 OD1 ASP B 118 3.557 6.623 -0.964 1.00 0.00 O ATOM 1565 OD2 ASP B 118 2.734 5.870 0.916 1.00 0.00 O ATOM 0 H ASP B 118 5.555 2.531 -0.935 1.00 0.00 H new ATOM 0 HA ASP B 118 4.717 4.913 -2.203 1.00 0.00 H new ATOM 0 HB2 ASP B 118 3.847 3.671 -0.085 1.00 0.00 H new ATOM 0 HB3 ASP B 118 5.078 4.576 0.774 1.00 0.00 H new ATOM 1570 N LEU B 119 7.481 5.082 -0.379 1.00 0.00 N ATOM 1571 CA LEU B 119 8.695 5.861 -0.168 1.00 0.00 C ATOM 1572 C LEU B 119 9.629 5.629 -1.354 1.00 0.00 C ATOM 1573 O LEU B 119 10.402 6.511 -1.730 1.00 0.00 O ATOM 1574 CB LEU B 119 9.364 5.477 1.162 1.00 0.00 C ATOM 1575 CG LEU B 119 10.489 6.409 1.633 1.00 0.00 C ATOM 1576 CD1 LEU B 119 10.507 6.493 3.151 1.00 0.00 C ATOM 1577 CD2 LEU B 119 11.841 5.931 1.122 1.00 0.00 C ATOM 0 H LEU B 119 7.446 4.204 0.139 1.00 0.00 H new ATOM 0 HA LEU B 119 8.453 6.922 -0.104 1.00 0.00 H new ATOM 0 HB2 LEU B 119 8.598 5.442 1.936 1.00 0.00 H new ATOM 0 HB3 LEU B 119 9.768 4.469 1.067 1.00 0.00 H new ATOM 0 HG LEU B 119 10.298 7.402 1.225 1.00 0.00 H new ATOM 0 HD11 LEU B 119 11.310 7.158 3.469 1.00 0.00 H new ATOM 0 HD12 LEU B 119 9.552 6.882 3.505 1.00 0.00 H new ATOM 0 HD13 LEU B 119 10.671 5.500 3.568 1.00 0.00 H new ATOM 0 HD21 LEU B 119 12.621 6.608 1.469 1.00 0.00 H new ATOM 0 HD22 LEU B 119 12.038 4.927 1.498 1.00 0.00 H new ATOM 0 HD23 LEU B 119 11.833 5.915 0.032 1.00 0.00 H new ATOM 1589 N HIS B 120 9.504 4.429 -1.944 1.00 0.00 N ATOM 1590 CA HIS B 120 10.274 4.010 -3.124 1.00 0.00 C ATOM 1591 C HIS B 120 11.710 3.648 -2.756 1.00 0.00 C ATOM 1592 O HIS B 120 12.651 4.347 -3.129 1.00 0.00 O ATOM 1593 CB HIS B 120 10.255 5.107 -4.201 1.00 0.00 C ATOM 1594 CG HIS B 120 10.488 4.619 -5.600 1.00 0.00 C ATOM 1595 ND1 HIS B 120 10.597 5.472 -6.676 1.00 0.00 N ATOM 1596 CD2 HIS B 120 10.614 3.367 -6.106 1.00 0.00 C ATOM 1597 CE1 HIS B 120 10.776 4.773 -7.779 1.00 0.00 C ATOM 1598 NE2 HIS B 120 10.789 3.492 -7.465 1.00 0.00 N ATOM 0 H HIS B 120 8.857 3.715 -1.610 1.00 0.00 H new ATOM 0 HA HIS B 120 9.799 3.116 -3.527 1.00 0.00 H new ATOM 0 HB2 HIS B 120 9.292 5.616 -4.164 1.00 0.00 H new ATOM 0 HB3 HIS B 120 11.016 5.848 -3.958 1.00 0.00 H new ATOM 0 HD2 HIS B 120 10.583 2.444 -5.546 1.00 0.00 H new ATOM 0 HE1 HIS B 120 10.892 5.180 -8.772 1.00 0.00 H new ATOM 0 HE2 HIS B 120 10.909 2.721 -8.122 1.00 0.00 H new ATOM 1606 N LEU B 121 11.874 2.558 -2.008 1.00 0.00 N ATOM 1607 CA LEU B 121 13.182 2.124 -1.589 1.00 0.00 C ATOM 1608 C LEU B 121 13.447 0.655 -1.955 1.00 0.00 C ATOM 1609 O LEU B 121 14.456 0.081 -1.543 1.00 0.00 O ATOM 1610 CB LEU B 121 13.339 2.360 -0.085 1.00 0.00 C ATOM 1611 CG LEU B 121 12.833 1.264 0.866 1.00 0.00 C ATOM 1612 CD1 LEU B 121 12.999 1.711 2.304 1.00 0.00 C ATOM 1613 CD2 LEU B 121 11.381 0.916 0.607 1.00 0.00 C ATOM 0 H LEU B 121 11.108 1.966 -1.685 1.00 0.00 H new ATOM 0 HA LEU B 121 13.927 2.713 -2.123 1.00 0.00 H new ATOM 0 HB2 LEU B 121 14.397 2.520 0.121 1.00 0.00 H new ATOM 0 HB3 LEU B 121 12.822 3.286 0.165 1.00 0.00 H new ATOM 0 HG LEU B 121 13.429 0.370 0.683 1.00 0.00 H new ATOM 0 HD11 LEU B 121 12.638 0.929 2.972 1.00 0.00 H new ATOM 0 HD12 LEU B 121 14.053 1.903 2.506 1.00 0.00 H new ATOM 0 HD13 LEU B 121 12.426 2.623 2.470 1.00 0.00 H new ATOM 0 HD21 LEU B 121 11.064 0.137 1.301 1.00 0.00 H new ATOM 0 HD22 LEU B 121 10.763 1.803 0.750 1.00 0.00 H new ATOM 0 HD23 LEU B 121 11.270 0.557 -0.416 1.00 0.00 H new ATOM 1625 N CYS B 122 12.552 0.059 -2.744 1.00 0.00 N ATOM 1626 CA CYS B 122 12.716 -1.329 -3.179 1.00 0.00 C ATOM 1627 C CYS B 122 13.047 -1.379 -4.663 1.00 0.00 C ATOM 1628 O CYS B 122 12.760 -0.390 -5.363 1.00 0.00 O ATOM 1629 CB CYS B 122 11.457 -2.165 -2.912 1.00 0.00 C ATOM 1630 SG CYS B 122 9.886 -1.246 -3.074 1.00 0.00 S ATOM 1631 OXT CYS B 122 13.586 -2.405 -5.118 1.00 0.00 O ATOM 0 H CYS B 122 11.709 0.514 -3.094 1.00 0.00 H new ATOM 0 HA CYS B 122 13.536 -1.754 -2.600 1.00 0.00 H new ATOM 0 HB2 CYS B 122 11.443 -3.008 -3.603 1.00 0.00 H new ATOM 0 HB3 CYS B 122 11.518 -2.579 -1.906 1.00 0.00 H new