USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 458 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 55 TYR OH : rot 39:sc= 1.24 USER MOD Set 1.2: A 59 HIS : no HE2:sc= -0.212 K(o=1,f=-0.42) USER MOD Set 2.1: A 24 GLN : amide:sc= -4.85 K(o=-10,f=-4.9) USER MOD Set 2.2: A 28 TYR OH : rot 174:sc= -5.14 USER MOD Single : A 14 LYS NZ :NH3+ -168:sc= -0.0145 (180deg=-0.251) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc=-0.00385 USER MOD Single : A 29 SER OG : rot -80:sc= -1.12 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= 0.0399 X(o=0.04,f=-0.44) USER MOD Single : A 37 SER OG : rot 75:sc= 1.25 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -4.47! C(o=-4.5!,f=-5.3!) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -5.11! K(o=-5.1!,f=-1.2) USER MOD Single : A 53 LYS NZ :NH3+ 161:sc= -0.0681 (180deg=-0.531) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= -1.44 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= -0.257 X(o=-0.26,f=-0.29) USER MOD Single : A 66 ASN : amide:sc= -0.583 K(o=-0.58,f=-4.1!) USER MOD Single : A 68 LYS NZ :NH3+ 145:sc= -1.16 (180deg=-2.3) USER MOD Single : A 70 ASN : amide:sc= -12! C(o=-12!,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 200 N GLY A 13 9.936 9.753 -4.261 1.00 0.00 N ATOM 201 CA GLY A 13 10.504 8.427 -4.432 1.00 0.00 C ATOM 202 C GLY A 13 9.864 7.458 -3.484 1.00 0.00 C ATOM 203 O GLY A 13 8.773 6.962 -3.730 1.00 0.00 O ATOM 0 HA2 GLY A 13 10.358 8.091 -5.459 1.00 0.00 H new ATOM 0 HA3 GLY A 13 11.579 8.460 -4.257 1.00 0.00 H new ATOM 207 N LYS A 14 10.542 7.200 -2.384 1.00 0.00 N ATOM 208 CA LYS A 14 10.010 6.298 -1.401 1.00 0.00 C ATOM 209 C LYS A 14 8.713 6.878 -0.887 1.00 0.00 C ATOM 210 O LYS A 14 7.748 6.167 -0.675 1.00 0.00 O ATOM 211 CB LYS A 14 11.002 6.137 -0.252 1.00 0.00 C ATOM 212 CG LYS A 14 12.265 5.435 -0.760 1.00 0.00 C ATOM 213 CD LYS A 14 11.947 3.987 -1.147 1.00 0.00 C ATOM 214 CE LYS A 14 13.249 3.244 -1.447 1.00 0.00 C ATOM 215 NZ LYS A 14 13.910 3.857 -2.634 1.00 0.00 N ATOM 0 H LYS A 14 11.452 7.600 -2.156 1.00 0.00 H new ATOM 0 HA LYS A 14 9.835 5.317 -1.843 1.00 0.00 H new ATOM 0 HB2 LYS A 14 11.257 7.113 0.161 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.551 5.558 0.553 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.665 5.970 -1.621 1.00 0.00 H new ATOM 0 HG3 LYS A 14 13.035 5.452 0.012 1.00 0.00 H new ATOM 0 HD2 LYS A 14 11.411 3.492 -0.337 1.00 0.00 H new ATOM 0 HD3 LYS A 14 11.295 3.967 -2.020 1.00 0.00 H new ATOM 0 HE2 LYS A 14 13.913 3.290 -0.584 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.043 2.190 -1.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.678 3.238 -2.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 13.213 3.977 -3.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 14.301 4.785 -2.373 1.00 0.00 H new ATOM 229 N ALA A 15 8.706 8.186 -0.681 1.00 0.00 N ATOM 230 CA ALA A 15 7.522 8.863 -0.185 1.00 0.00 C ATOM 231 C ALA A 15 6.344 8.672 -1.146 1.00 0.00 C ATOM 232 O ALA A 15 5.261 8.304 -0.741 1.00 0.00 O ATOM 233 CB ALA A 15 7.841 10.352 -0.063 1.00 0.00 C ATOM 0 H ALA A 15 9.505 8.797 -0.850 1.00 0.00 H new ATOM 0 HA ALA A 15 7.244 8.446 0.783 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.964 10.883 0.309 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.670 10.491 0.631 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.116 10.746 -1.041 1.00 0.00 H new ATOM 239 N ALA A 16 6.578 8.916 -2.418 1.00 0.00 N ATOM 240 CA ALA A 16 5.532 8.754 -3.415 1.00 0.00 C ATOM 241 C ALA A 16 5.099 7.305 -3.459 1.00 0.00 C ATOM 242 O ALA A 16 3.912 6.997 -3.451 1.00 0.00 O ATOM 243 CB ALA A 16 6.041 9.186 -4.791 1.00 0.00 C ATOM 0 H ALA A 16 7.477 9.226 -2.788 1.00 0.00 H new ATOM 0 HA ALA A 16 4.682 9.380 -3.145 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.248 9.060 -5.528 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.340 10.234 -4.756 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.898 8.573 -5.071 1.00 0.00 H new ATOM 249 N VAL A 17 6.086 6.427 -3.520 1.00 0.00 N ATOM 250 CA VAL A 17 5.852 4.995 -3.589 1.00 0.00 C ATOM 251 C VAL A 17 5.092 4.486 -2.376 1.00 0.00 C ATOM 252 O VAL A 17 4.146 3.719 -2.499 1.00 0.00 O ATOM 253 CB VAL A 17 7.188 4.282 -3.653 1.00 0.00 C ATOM 254 CG1 VAL A 17 6.959 2.796 -3.473 1.00 0.00 C ATOM 255 CG2 VAL A 17 7.849 4.537 -5.006 1.00 0.00 C ATOM 0 H VAL A 17 7.072 6.687 -3.523 1.00 0.00 H new ATOM 0 HA VAL A 17 5.253 4.796 -4.477 1.00 0.00 H new ATOM 0 HB VAL A 17 7.841 4.656 -2.864 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.914 2.273 -3.517 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.490 2.615 -2.506 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.307 2.430 -4.266 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.809 4.022 -5.045 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.204 4.164 -5.802 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.006 5.607 -5.138 1.00 0.00 H new ATOM 265 N VAL A 18 5.483 4.953 -1.216 1.00 0.00 N ATOM 266 CA VAL A 18 4.791 4.570 -0.005 1.00 0.00 C ATOM 267 C VAL A 18 3.387 5.097 -0.098 1.00 0.00 C ATOM 268 O VAL A 18 2.412 4.422 0.217 1.00 0.00 O ATOM 269 CB VAL A 18 5.487 5.156 1.218 1.00 0.00 C ATOM 270 CG1 VAL A 18 4.597 4.958 2.445 1.00 0.00 C ATOM 271 CG2 VAL A 18 6.827 4.437 1.439 1.00 0.00 C ATOM 0 H VAL A 18 6.267 5.592 -1.082 1.00 0.00 H new ATOM 0 HA VAL A 18 4.790 3.485 0.100 1.00 0.00 H new ATOM 0 HB VAL A 18 5.668 6.220 1.062 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.090 5.375 3.323 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.644 5.464 2.289 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.421 3.893 2.599 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.325 4.856 2.314 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.647 3.374 1.598 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.461 4.571 0.562 1.00 0.00 H new ATOM 281 N LYS A 19 3.320 6.343 -0.499 1.00 0.00 N ATOM 282 CA LYS A 19 2.071 7.043 -0.613 1.00 0.00 C ATOM 283 C LYS A 19 1.125 6.308 -1.523 1.00 0.00 C ATOM 284 O LYS A 19 -0.048 6.257 -1.233 1.00 0.00 O ATOM 285 CB LYS A 19 2.320 8.462 -1.130 1.00 0.00 C ATOM 286 CG LYS A 19 2.530 9.444 0.046 1.00 0.00 C ATOM 287 CD LYS A 19 3.239 8.752 1.230 1.00 0.00 C ATOM 288 CE LYS A 19 3.994 9.797 2.052 1.00 0.00 C ATOM 289 NZ LYS A 19 4.518 9.165 3.297 1.00 0.00 N ATOM 0 H LYS A 19 4.135 6.899 -0.756 1.00 0.00 H new ATOM 0 HA LYS A 19 1.610 7.099 0.373 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.197 8.470 -1.778 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.474 8.787 -1.735 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.122 10.295 -0.289 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.567 9.835 0.373 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.509 8.239 1.856 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.931 7.994 0.861 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.816 10.211 1.468 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.332 10.626 2.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.032 9.875 3.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.725 8.790 3.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.163 8.388 3.047 1.00 0.00 H new ATOM 303 N VAL A 20 1.612 5.715 -2.614 1.00 0.00 N ATOM 304 CA VAL A 20 0.698 4.981 -3.474 1.00 0.00 C ATOM 305 C VAL A 20 0.314 3.666 -2.838 1.00 0.00 C ATOM 306 O VAL A 20 -0.814 3.180 -3.016 1.00 0.00 O ATOM 307 CB VAL A 20 1.237 4.753 -4.882 1.00 0.00 C ATOM 308 CG1 VAL A 20 1.114 6.059 -5.646 1.00 0.00 C ATOM 309 CG2 VAL A 20 2.694 4.300 -4.842 1.00 0.00 C ATOM 0 H VAL A 20 2.588 5.728 -2.910 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.187 5.608 -3.582 1.00 0.00 H new ATOM 0 HB VAL A 20 0.664 3.967 -5.374 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.493 5.925 -6.659 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.067 6.359 -5.687 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.693 6.832 -5.141 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.055 4.144 -5.859 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.300 5.065 -4.355 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.770 3.367 -4.283 1.00 0.00 H new ATOM 319 N VAL A 21 1.240 3.093 -2.070 1.00 0.00 N ATOM 320 CA VAL A 21 0.950 1.847 -1.402 1.00 0.00 C ATOM 321 C VAL A 21 -0.208 2.058 -0.432 1.00 0.00 C ATOM 322 O VAL A 21 -1.221 1.354 -0.507 1.00 0.00 O ATOM 323 CB VAL A 21 2.209 1.370 -0.655 1.00 0.00 C ATOM 324 CG1 VAL A 21 1.875 0.183 0.268 1.00 0.00 C ATOM 325 CG2 VAL A 21 3.283 0.958 -1.686 1.00 0.00 C ATOM 0 H VAL A 21 2.173 3.469 -1.904 1.00 0.00 H new ATOM 0 HA VAL A 21 0.664 1.085 -2.127 1.00 0.00 H new ATOM 0 HB VAL A 21 2.588 2.183 -0.036 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.778 -0.140 0.787 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.126 0.490 0.999 1.00 0.00 H new ATOM 0 HG13 VAL A 21 1.484 -0.642 -0.327 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.178 0.619 -1.164 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.899 0.150 -2.309 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.532 1.814 -2.314 1.00 0.00 H new ATOM 335 N GLU A 22 -0.094 3.073 0.438 1.00 0.00 N ATOM 336 CA GLU A 22 -1.186 3.383 1.363 1.00 0.00 C ATOM 337 C GLU A 22 -2.345 3.925 0.574 1.00 0.00 C ATOM 338 O GLU A 22 -3.496 3.710 0.926 1.00 0.00 O ATOM 339 CB GLU A 22 -0.761 4.455 2.370 1.00 0.00 C ATOM 340 CG GLU A 22 0.300 3.916 3.321 1.00 0.00 C ATOM 341 CD GLU A 22 0.695 5.016 4.304 1.00 0.00 C ATOM 342 OE1 GLU A 22 0.300 6.148 4.080 1.00 0.00 O ATOM 343 OE2 GLU A 22 1.368 4.711 5.271 1.00 0.00 O ATOM 0 H GLU A 22 0.723 3.678 0.518 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.457 2.473 1.898 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.372 5.324 1.840 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.628 4.790 2.939 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.083 3.050 3.860 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.173 3.582 2.760 1.00 0.00 H new ATOM 350 N SER A 23 -2.018 4.698 -0.461 1.00 0.00 N ATOM 351 CA SER A 23 -3.037 5.341 -1.262 1.00 0.00 C ATOM 352 C SER A 23 -4.163 4.403 -1.553 1.00 0.00 C ATOM 353 O SER A 23 -5.159 4.392 -0.813 1.00 0.00 O ATOM 354 CB SER A 23 -2.505 5.871 -2.586 1.00 0.00 C ATOM 355 OG SER A 23 -3.592 6.386 -3.346 1.00 0.00 O ATOM 0 H SER A 23 -1.060 4.888 -0.756 1.00 0.00 H new ATOM 0 HA SER A 23 -3.387 6.184 -0.667 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.765 6.652 -2.410 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.004 5.075 -3.137 1.00 0.00 H new ATOM 0 HG SER A 23 -3.259 6.732 -4.200 1.00 0.00 H new ATOM 361 N GLN A 24 -4.101 3.640 -2.651 1.00 0.00 N ATOM 362 CA GLN A 24 -5.206 2.797 -2.980 1.00 0.00 C ATOM 363 C GLN A 24 -5.588 1.851 -1.871 1.00 0.00 C ATOM 364 O GLN A 24 -6.749 1.482 -1.752 1.00 0.00 O ATOM 365 CB GLN A 24 -4.844 1.959 -4.227 1.00 0.00 C ATOM 366 CG GLN A 24 -3.715 0.966 -3.875 1.00 0.00 C ATOM 367 CD GLN A 24 -3.285 0.158 -5.107 1.00 0.00 C ATOM 368 OE1 GLN A 24 -3.599 0.528 -6.238 1.00 0.00 O ATOM 369 NE2 GLN A 24 -2.574 -0.939 -4.938 1.00 0.00 N ATOM 0 H GLN A 24 -3.312 3.603 -3.297 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.058 3.452 -3.160 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.721 1.417 -4.580 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.526 2.614 -5.038 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.859 1.510 -3.477 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.054 0.288 -3.092 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.317 -1.240 -3.998 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.281 -1.486 -5.747 1.00 0.00 H new ATOM 378 N ALA A 25 -4.625 1.419 -1.084 1.00 0.00 N ATOM 379 CA ALA A 25 -4.934 0.466 -0.052 1.00 0.00 C ATOM 380 C ALA A 25 -5.925 0.993 0.967 1.00 0.00 C ATOM 381 O ALA A 25 -6.912 0.324 1.248 1.00 0.00 O ATOM 382 CB ALA A 25 -3.665 0.038 0.604 1.00 0.00 C ATOM 0 H ALA A 25 -3.648 1.706 -1.139 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.422 -0.390 -0.519 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.887 -0.685 1.389 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.009 -0.420 -0.136 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.170 0.906 1.040 1.00 0.00 H new ATOM 388 N GLU A 26 -5.702 2.178 1.515 1.00 0.00 N ATOM 389 CA GLU A 26 -6.650 2.707 2.481 1.00 0.00 C ATOM 390 C GLU A 26 -8.011 2.641 1.890 1.00 0.00 C ATOM 391 O GLU A 26 -8.973 2.245 2.549 1.00 0.00 O ATOM 392 CB GLU A 26 -6.328 4.155 2.819 1.00 0.00 C ATOM 393 CG GLU A 26 -7.632 4.871 3.210 1.00 0.00 C ATOM 394 CD GLU A 26 -7.323 6.258 3.759 1.00 0.00 C ATOM 395 OE1 GLU A 26 -6.373 6.863 3.289 1.00 0.00 O ATOM 396 OE2 GLU A 26 -8.039 6.696 4.644 1.00 0.00 O ATOM 0 H GLU A 26 -4.899 2.775 1.316 1.00 0.00 H new ATOM 0 HA GLU A 26 -6.593 2.116 3.395 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.611 4.201 3.639 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.867 4.649 1.964 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -8.286 4.952 2.342 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -8.167 4.286 3.958 1.00 0.00 H new ATOM 403 N LEU A 27 -8.106 3.010 0.633 1.00 0.00 N ATOM 404 CA LEU A 27 -9.375 2.953 0.005 1.00 0.00 C ATOM 405 C LEU A 27 -9.808 1.588 -0.160 1.00 0.00 C ATOM 406 O LEU A 27 -10.955 1.377 -0.234 1.00 0.00 O ATOM 407 CB LEU A 27 -9.439 3.565 -1.337 1.00 0.00 C ATOM 408 CG LEU A 27 -9.176 5.070 -1.265 1.00 0.00 C ATOM 409 CD1 LEU A 27 -9.103 5.643 -2.682 1.00 0.00 C ATOM 410 CD2 LEU A 27 -10.304 5.754 -0.502 1.00 0.00 C ATOM 0 H LEU A 27 -7.336 3.341 0.052 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.015 3.524 0.678 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -8.705 3.095 -1.991 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -10.420 3.384 -1.777 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.232 5.245 -0.749 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.916 6.716 -2.632 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -8.294 5.159 -3.229 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.047 5.463 -3.196 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -10.113 6.826 -0.453 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -11.250 5.577 -1.015 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.358 5.349 0.508 1.00 0.00 H new ATOM 422 N TYR A 28 -8.922 0.641 -0.256 1.00 0.00 N ATOM 423 CA TYR A 28 -9.414 -0.675 -0.453 1.00 0.00 C ATOM 424 C TYR A 28 -10.505 -0.910 0.565 1.00 0.00 C ATOM 425 O TYR A 28 -11.638 -1.219 0.240 1.00 0.00 O ATOM 426 CB TYR A 28 -8.334 -1.727 -0.286 1.00 0.00 C ATOM 427 CG TYR A 28 -7.412 -1.772 -1.503 1.00 0.00 C ATOM 428 CD1 TYR A 28 -6.321 -2.640 -1.500 1.00 0.00 C ATOM 429 CD2 TYR A 28 -7.663 -0.978 -2.640 1.00 0.00 C ATOM 430 CE1 TYR A 28 -5.486 -2.720 -2.614 1.00 0.00 C ATOM 431 CE2 TYR A 28 -6.821 -1.057 -3.748 1.00 0.00 C ATOM 432 CZ TYR A 28 -5.734 -1.931 -3.736 1.00 0.00 C ATOM 433 OH TYR A 28 -4.908 -2.024 -4.832 1.00 0.00 O ATOM 0 H TYR A 28 -7.909 0.750 -0.204 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.786 -0.762 -1.474 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -7.749 -1.512 0.608 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -8.794 -2.704 -0.139 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.122 -3.252 -0.633 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -8.509 -0.307 -2.653 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -4.644 -3.396 -2.607 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.010 -0.442 -4.615 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.271 -1.481 -5.563 1.00 0.00 H new ATOM 443 N SER A 29 -10.179 -0.657 1.770 1.00 0.00 N ATOM 444 CA SER A 29 -11.137 -0.773 2.846 1.00 0.00 C ATOM 445 C SER A 29 -12.345 0.121 2.593 1.00 0.00 C ATOM 446 O SER A 29 -13.478 -0.285 2.845 1.00 0.00 O ATOM 447 CB SER A 29 -10.484 -0.376 4.156 1.00 0.00 C ATOM 448 OG SER A 29 -9.536 -1.367 4.498 1.00 0.00 O ATOM 0 H SER A 29 -9.247 -0.362 2.061 1.00 0.00 H new ATOM 0 HA SER A 29 -11.472 -1.809 2.898 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.999 0.596 4.060 1.00 0.00 H new ATOM 0 HB3 SER A 29 -11.234 -0.281 4.941 1.00 0.00 H new ATOM 0 HG SER A 29 -9.995 -2.133 4.903 1.00 0.00 H new ATOM 454 N LEU A 30 -12.120 1.322 2.060 1.00 0.00 N ATOM 455 CA LEU A 30 -13.245 2.193 1.762 1.00 0.00 C ATOM 456 C LEU A 30 -14.123 1.555 0.675 1.00 0.00 C ATOM 457 O LEU A 30 -15.331 1.383 0.849 1.00 0.00 O ATOM 458 CB LEU A 30 -12.744 3.570 1.310 1.00 0.00 C ATOM 459 CG LEU A 30 -13.945 4.452 0.916 1.00 0.00 C ATOM 460 CD1 LEU A 30 -14.861 4.636 2.132 1.00 0.00 C ATOM 461 CD2 LEU A 30 -13.455 5.831 0.429 1.00 0.00 C ATOM 0 H LEU A 30 -11.200 1.700 1.834 1.00 0.00 H new ATOM 0 HA LEU A 30 -13.843 2.325 2.664 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -12.179 4.044 2.112 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -12.066 3.462 0.464 1.00 0.00 H new ATOM 0 HG LEU A 30 -14.495 3.966 0.110 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -15.711 5.260 1.856 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -15.219 3.663 2.469 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -14.305 5.116 2.937 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -14.312 6.445 0.153 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -12.898 6.322 1.227 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -12.808 5.702 -0.438 1.00 0.00 H new ATOM 473 N GLU A 31 -13.479 1.167 -0.419 1.00 0.00 N ATOM 474 CA GLU A 31 -14.138 0.505 -1.517 1.00 0.00 C ATOM 475 C GLU A 31 -14.203 -1.032 -1.261 1.00 0.00 C ATOM 476 O GLU A 31 -15.066 -1.497 -0.530 1.00 0.00 O ATOM 477 CB GLU A 31 -13.457 0.840 -2.873 1.00 0.00 C ATOM 478 CG GLU A 31 -11.939 0.965 -2.742 1.00 0.00 C ATOM 479 CD GLU A 31 -11.286 0.845 -4.114 1.00 0.00 C ATOM 480 OE1 GLU A 31 -11.834 1.390 -5.058 1.00 0.00 O ATOM 481 OE2 GLU A 31 -10.248 0.211 -4.201 1.00 0.00 O ATOM 0 H GLU A 31 -12.479 1.308 -0.562 1.00 0.00 H new ATOM 0 HA GLU A 31 -15.161 0.877 -1.581 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -13.694 0.062 -3.599 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -13.864 1.773 -3.261 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -11.682 1.923 -2.290 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -11.558 0.188 -2.079 1.00 0.00 H new ATOM 488 N LYS A 32 -13.187 -1.762 -1.790 1.00 0.00 N ATOM 489 CA LYS A 32 -12.970 -3.220 -1.550 1.00 0.00 C ATOM 490 C LYS A 32 -13.810 -3.781 -0.405 1.00 0.00 C ATOM 491 O LYS A 32 -14.592 -4.716 -0.576 1.00 0.00 O ATOM 492 CB LYS A 32 -11.473 -3.503 -1.295 1.00 0.00 C ATOM 493 CG LYS A 32 -10.646 -2.974 -2.470 1.00 0.00 C ATOM 494 CD LYS A 32 -10.227 -4.134 -3.367 1.00 0.00 C ATOM 495 CE LYS A 32 -9.118 -4.925 -2.666 1.00 0.00 C ATOM 496 NZ LYS A 32 -8.488 -5.863 -3.638 1.00 0.00 N ATOM 0 H LYS A 32 -12.484 -1.352 -2.404 1.00 0.00 H new ATOM 0 HA LYS A 32 -13.298 -3.731 -2.455 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -11.154 -3.026 -0.368 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -11.310 -4.574 -1.175 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -11.229 -2.252 -3.042 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.764 -2.451 -2.100 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -11.080 -4.781 -3.571 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.874 -3.760 -4.328 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -8.369 -4.243 -2.264 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.529 -5.480 -1.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.735 -6.401 -3.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.207 -6.521 -4.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.082 -5.323 -4.429 1.00 0.00 H new ATOM 510 N ASN A 33 -13.566 -3.206 0.792 1.00 0.00 N ATOM 511 CA ASN A 33 -14.218 -3.634 2.030 1.00 0.00 C ATOM 512 C ASN A 33 -13.745 -5.036 2.435 1.00 0.00 C ATOM 513 O ASN A 33 -14.508 -5.805 3.016 1.00 0.00 O ATOM 514 CB ASN A 33 -15.752 -3.605 1.893 1.00 0.00 C ATOM 515 CG ASN A 33 -16.293 -2.251 2.350 1.00 0.00 C ATOM 516 OD1 ASN A 33 -16.343 -1.978 3.550 1.00 0.00 O ATOM 517 ND2 ASN A 33 -16.714 -1.389 1.468 1.00 0.00 N ATOM 0 H ASN A 33 -12.911 -2.434 0.918 1.00 0.00 H new ATOM 0 HA ASN A 33 -13.936 -2.931 2.813 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -16.036 -3.788 0.857 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -16.194 -4.403 2.490 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -17.085 -0.489 1.771 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -16.673 -1.615 0.474 1.00 0.00 H new ATOM 524 N GLU A 34 -12.463 -5.348 2.135 1.00 0.00 N ATOM 525 CA GLU A 34 -11.878 -6.650 2.476 1.00 0.00 C ATOM 526 C GLU A 34 -10.521 -6.801 1.806 1.00 0.00 C ATOM 527 O GLU A 34 -10.442 -7.091 0.612 1.00 0.00 O ATOM 528 CB GLU A 34 -12.784 -7.803 2.008 1.00 0.00 C ATOM 529 CG GLU A 34 -12.137 -9.141 2.377 1.00 0.00 C ATOM 530 CD GLU A 34 -13.048 -10.291 1.966 1.00 0.00 C ATOM 531 OE1 GLU A 34 -14.110 -10.018 1.431 1.00 0.00 O ATOM 532 OE2 GLU A 34 -12.671 -11.429 2.191 1.00 0.00 O ATOM 0 H GLU A 34 -11.822 -4.713 1.659 1.00 0.00 H new ATOM 0 HA GLU A 34 -11.773 -6.693 3.560 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -13.766 -7.721 2.474 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.937 -7.745 0.930 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -11.171 -9.236 1.881 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -11.950 -9.180 3.450 1.00 0.00 H new ATOM 539 N ASP A 35 -9.451 -6.620 2.569 1.00 0.00 N ATOM 540 CA ASP A 35 -8.116 -6.759 2.008 1.00 0.00 C ATOM 541 C ASP A 35 -7.052 -6.674 3.096 1.00 0.00 C ATOM 542 O ASP A 35 -6.398 -7.666 3.417 1.00 0.00 O ATOM 543 CB ASP A 35 -7.872 -5.680 0.946 1.00 0.00 C ATOM 544 CG ASP A 35 -6.815 -6.155 -0.050 1.00 0.00 C ATOM 545 OD1 ASP A 35 -6.316 -7.255 0.124 1.00 0.00 O ATOM 546 OD2 ASP A 35 -6.523 -5.411 -0.971 1.00 0.00 O ATOM 0 H ASP A 35 -9.480 -6.381 3.560 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.047 -7.741 1.540 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -8.802 -5.456 0.423 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -7.545 -4.756 1.423 1.00 0.00 H new ATOM 551 N ALA A 36 -6.920 -5.475 3.655 1.00 0.00 N ATOM 552 CA ALA A 36 -5.966 -5.177 4.730 1.00 0.00 C ATOM 553 C ALA A 36 -4.853 -6.165 4.873 1.00 0.00 C ATOM 554 O ALA A 36 -4.777 -6.918 5.840 1.00 0.00 O ATOM 555 CB ALA A 36 -6.722 -4.988 6.025 1.00 0.00 C ATOM 0 H ALA A 36 -7.478 -4.669 3.374 1.00 0.00 H new ATOM 0 HA ALA A 36 -5.458 -4.253 4.455 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.019 -4.766 6.828 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -7.424 -4.161 5.919 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -7.269 -5.900 6.263 1.00 0.00 H new ATOM 561 N SER A 37 -3.954 -6.082 3.905 1.00 0.00 N ATOM 562 CA SER A 37 -2.770 -6.878 3.876 1.00 0.00 C ATOM 563 C SER A 37 -2.126 -6.804 2.524 1.00 0.00 C ATOM 564 O SER A 37 -2.406 -7.622 1.649 1.00 0.00 O ATOM 565 CB SER A 37 -3.018 -8.328 4.183 1.00 0.00 C ATOM 566 OG SER A 37 -2.979 -8.539 5.590 1.00 0.00 O ATOM 0 H SER A 37 -4.042 -5.446 3.113 1.00 0.00 H new ATOM 0 HA SER A 37 -2.123 -6.468 4.651 1.00 0.00 H new ATOM 0 HB2 SER A 37 -3.987 -8.632 3.788 1.00 0.00 H new ATOM 0 HB3 SER A 37 -2.266 -8.946 3.693 1.00 0.00 H new ATOM 0 HG SER A 37 -3.804 -8.198 5.995 1.00 0.00 H new ATOM 572 N LEU A 38 -1.263 -5.823 2.348 1.00 0.00 N ATOM 573 CA LEU A 38 -0.570 -5.665 1.088 1.00 0.00 C ATOM 574 C LEU A 38 0.331 -6.857 0.810 1.00 0.00 C ATOM 575 O LEU A 38 1.132 -6.832 -0.082 1.00 0.00 O ATOM 576 CB LEU A 38 0.264 -4.409 1.075 1.00 0.00 C ATOM 577 CG LEU A 38 1.026 -4.247 2.393 1.00 0.00 C ATOM 578 CD1 LEU A 38 1.921 -5.460 2.689 1.00 0.00 C ATOM 579 CD2 LEU A 38 1.894 -3.048 2.242 1.00 0.00 C ATOM 0 H LEU A 38 -1.027 -5.129 3.057 1.00 0.00 H new ATOM 0 HA LEU A 38 -1.332 -5.596 0.312 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.969 -4.444 0.244 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -0.378 -3.543 0.912 1.00 0.00 H new ATOM 0 HG LEU A 38 0.314 -4.152 3.213 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.444 -5.305 3.633 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.306 -6.357 2.758 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.649 -5.580 1.886 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.460 -2.890 3.160 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.584 -3.201 1.412 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.275 -2.173 2.043 1.00 0.00 H new ATOM 591 N ARG A 39 0.150 -7.908 1.544 1.00 0.00 N ATOM 592 CA ARG A 39 0.866 -9.088 1.335 1.00 0.00 C ATOM 593 C ARG A 39 0.187 -9.800 0.186 1.00 0.00 C ATOM 594 O ARG A 39 0.793 -10.522 -0.598 1.00 0.00 O ATOM 595 CB ARG A 39 0.768 -9.885 2.630 1.00 0.00 C ATOM 596 CG ARG A 39 1.023 -8.919 3.799 1.00 0.00 C ATOM 597 CD ARG A 39 1.379 -9.708 5.055 1.00 0.00 C ATOM 598 NE ARG A 39 0.246 -10.524 5.481 1.00 0.00 N ATOM 599 CZ ARG A 39 0.346 -11.384 6.498 1.00 0.00 C ATOM 600 NH1 ARG A 39 1.474 -11.520 7.148 1.00 0.00 N ATOM 601 NH2 ARG A 39 -0.692 -12.094 6.846 1.00 0.00 N ATOM 0 H ARG A 39 -0.516 -7.953 2.315 1.00 0.00 H new ATOM 0 HA ARG A 39 1.917 -8.936 1.089 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.216 -10.344 2.722 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.499 -10.694 2.637 1.00 0.00 H new ATOM 0 HG2 ARG A 39 1.833 -8.235 3.547 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.137 -8.311 3.980 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.241 -10.345 4.860 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.663 -9.023 5.854 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.644 -10.435 4.990 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.287 -10.966 6.879 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.540 -12.180 7.923 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -1.573 -11.990 6.342 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.623 -12.753 7.622 1.00 0.00 H new ATOM 615 N LYS A 40 -1.108 -9.531 0.141 1.00 0.00 N ATOM 616 CA LYS A 40 -2.029 -10.053 -0.831 1.00 0.00 C ATOM 617 C LYS A 40 -2.306 -9.127 -2.013 1.00 0.00 C ATOM 618 O LYS A 40 -2.321 -9.559 -3.187 1.00 0.00 O ATOM 619 CB LYS A 40 -3.286 -10.256 -0.107 1.00 0.00 C ATOM 620 CG LYS A 40 -3.382 -11.711 0.377 1.00 0.00 C ATOM 621 CD LYS A 40 -2.092 -12.096 1.113 1.00 0.00 C ATOM 622 CE LYS A 40 -2.286 -13.433 1.827 1.00 0.00 C ATOM 623 NZ LYS A 40 -1.012 -13.835 2.485 1.00 0.00 N ATOM 0 H LYS A 40 -1.557 -8.913 0.817 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.596 -10.956 -1.262 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.340 -9.576 0.744 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -4.131 -10.023 -0.755 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -4.239 -11.828 1.040 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.541 -12.377 -0.471 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.266 -12.167 0.406 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.829 -11.322 1.834 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.080 -13.349 2.569 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.596 -14.197 1.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.144 -14.745 2.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.266 -13.931 1.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.735 -13.110 3.177 1.00 0.00 H new ATOM 637 N LEU A 41 -2.516 -7.842 -1.711 1.00 0.00 N ATOM 638 CA LEU A 41 -2.799 -6.901 -2.749 1.00 0.00 C ATOM 639 C LEU A 41 -1.570 -6.745 -3.568 1.00 0.00 C ATOM 640 O LEU A 41 -1.617 -6.771 -4.797 1.00 0.00 O ATOM 641 CB LEU A 41 -3.332 -5.571 -2.150 1.00 0.00 C ATOM 642 CG LEU A 41 -2.214 -4.557 -1.866 1.00 0.00 C ATOM 643 CD1 LEU A 41 -2.011 -3.691 -3.093 1.00 0.00 C ATOM 644 CD2 LEU A 41 -2.630 -3.657 -0.699 1.00 0.00 C ATOM 0 H LEU A 41 -2.492 -7.454 -0.768 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.596 -7.255 -3.403 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.051 -5.129 -2.840 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.868 -5.783 -1.225 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.294 -5.087 -1.619 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.219 -2.968 -2.901 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.732 -4.319 -3.939 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.936 -3.163 -3.323 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.838 -2.936 -0.495 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.546 -3.126 -0.958 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.802 -4.267 0.188 1.00 0.00 H new ATOM 656 N GLN A 42 -0.448 -6.671 -2.901 1.00 0.00 N ATOM 657 CA GLN A 42 0.780 -6.612 -3.572 1.00 0.00 C ATOM 658 C GLN A 42 1.168 -8.007 -3.955 1.00 0.00 C ATOM 659 O GLN A 42 1.891 -8.194 -4.905 1.00 0.00 O ATOM 660 CB GLN A 42 1.808 -6.022 -2.689 1.00 0.00 C ATOM 661 CG GLN A 42 3.174 -6.450 -3.131 1.00 0.00 C ATOM 662 CD GLN A 42 3.572 -7.693 -2.346 1.00 0.00 C ATOM 663 OE1 GLN A 42 4.019 -8.683 -2.922 1.00 0.00 O ATOM 664 NE2 GLN A 42 3.418 -7.698 -1.051 1.00 0.00 N ATOM 0 H GLN A 42 -0.382 -6.651 -1.883 1.00 0.00 H new ATOM 0 HA GLN A 42 0.696 -5.989 -4.462 1.00 0.00 H new ATOM 0 HB2 GLN A 42 1.735 -4.935 -2.709 1.00 0.00 H new ATOM 0 HB3 GLN A 42 1.636 -6.334 -1.659 1.00 0.00 H new ATOM 0 HG2 GLN A 42 3.177 -6.661 -4.200 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.894 -5.649 -2.962 1.00 0.00 H new ATOM 0 HE21 GLN A 42 3.047 -6.874 -0.578 1.00 0.00 H new ATOM 0 HE22 GLN A 42 3.669 -8.526 -0.511 1.00 0.00 H new ATOM 673 N ALA A 43 0.710 -9.000 -3.157 1.00 0.00 N ATOM 674 CA ALA A 43 1.061 -10.395 -3.450 1.00 0.00 C ATOM 675 C ALA A 43 1.404 -10.502 -4.893 1.00 0.00 C ATOM 676 O ALA A 43 2.533 -10.818 -5.272 1.00 0.00 O ATOM 677 CB ALA A 43 -0.095 -11.338 -3.255 1.00 0.00 C ATOM 0 H ALA A 43 0.119 -8.863 -2.337 1.00 0.00 H new ATOM 0 HA ALA A 43 1.877 -10.659 -2.777 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.222 -12.355 -3.486 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -0.433 -11.290 -2.220 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.912 -11.054 -3.918 1.00 0.00 H new ATOM 683 N ASP A 44 0.392 -10.221 -5.714 1.00 0.00 N ATOM 684 CA ASP A 44 0.562 -10.271 -7.168 1.00 0.00 C ATOM 685 C ASP A 44 1.583 -9.234 -7.580 1.00 0.00 C ATOM 686 O ASP A 44 2.566 -9.546 -8.254 1.00 0.00 O ATOM 687 CB ASP A 44 -0.774 -9.995 -7.865 1.00 0.00 C ATOM 688 CG ASP A 44 -0.617 -10.125 -9.379 1.00 0.00 C ATOM 689 OD1 ASP A 44 0.499 -10.323 -9.827 1.00 0.00 O ATOM 690 OD2 ASP A 44 -1.619 -10.025 -10.066 1.00 0.00 O ATOM 0 H ASP A 44 -0.544 -9.959 -5.403 1.00 0.00 H new ATOM 0 HA ASP A 44 0.907 -11.263 -7.460 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -1.529 -10.695 -7.509 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -1.124 -8.994 -7.613 1.00 0.00 H new ATOM 695 N GLY A 45 1.373 -8.006 -7.119 1.00 0.00 N ATOM 696 CA GLY A 45 2.313 -6.950 -7.394 1.00 0.00 C ATOM 697 C GLY A 45 1.658 -5.652 -7.867 1.00 0.00 C ATOM 698 O GLY A 45 2.298 -4.868 -8.570 1.00 0.00 O ATOM 0 H GLY A 45 0.566 -7.729 -6.560 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.892 -6.747 -6.493 1.00 0.00 H new ATOM 0 HA3 GLY A 45 3.016 -7.290 -8.155 1.00 0.00 H new ATOM 702 N ARG A 46 0.433 -5.372 -7.397 1.00 0.00 N ATOM 703 CA ARG A 46 -0.206 -4.105 -7.691 1.00 0.00 C ATOM 704 C ARG A 46 0.793 -3.008 -7.417 1.00 0.00 C ATOM 705 O ARG A 46 1.029 -2.089 -8.201 1.00 0.00 O ATOM 706 CB ARG A 46 -1.348 -3.898 -6.735 1.00 0.00 C ATOM 707 CG ARG A 46 -2.559 -4.714 -7.124 1.00 0.00 C ATOM 708 CD ARG A 46 -3.534 -4.628 -5.964 1.00 0.00 C ATOM 709 NE ARG A 46 -4.909 -4.584 -6.454 1.00 0.00 N ATOM 710 CZ ARG A 46 -5.379 -3.537 -7.139 1.00 0.00 C ATOM 711 NH1 ARG A 46 -4.608 -2.513 -7.405 1.00 0.00 N ATOM 712 NH2 ARG A 46 -6.619 -3.536 -7.547 1.00 0.00 N ATOM 0 H ARG A 46 -0.120 -6.005 -6.819 1.00 0.00 H new ATOM 0 HA ARG A 46 -0.554 -4.095 -8.724 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -1.033 -4.172 -5.728 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -1.614 -2.841 -6.710 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -3.010 -4.326 -8.038 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -2.281 -5.750 -7.320 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.403 -5.488 -5.307 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -3.325 -3.738 -5.370 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.527 -5.374 -6.268 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -3.638 -2.509 -7.089 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.977 -1.719 -7.929 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -7.224 -4.332 -7.343 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.983 -2.740 -8.070 1.00 0.00 H new ATOM 726 N ILE A 47 1.333 -3.159 -6.213 1.00 0.00 N ATOM 727 CA ILE A 47 2.292 -2.251 -5.640 1.00 0.00 C ATOM 728 C ILE A 47 3.603 -2.960 -5.400 1.00 0.00 C ATOM 729 O ILE A 47 4.288 -2.660 -4.448 1.00 0.00 O ATOM 730 CB ILE A 47 1.716 -1.663 -4.343 1.00 0.00 C ATOM 731 CG1 ILE A 47 1.669 -2.694 -3.241 1.00 0.00 C ATOM 732 CG2 ILE A 47 0.290 -1.259 -4.605 1.00 0.00 C ATOM 733 CD1 ILE A 47 1.385 -2.022 -1.892 1.00 0.00 C ATOM 0 H ILE A 47 1.103 -3.941 -5.600 1.00 0.00 H new ATOM 0 HA ILE A 47 2.489 -1.432 -6.331 1.00 0.00 H new ATOM 0 HB ILE A 47 2.348 -0.828 -4.041 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.896 -3.431 -3.457 1.00 0.00 H new ATOM 0 HG13 ILE A 47 2.617 -3.230 -3.195 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.142 -0.838 -3.697 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.263 -0.513 -5.399 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.286 -2.133 -4.909 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.354 -2.779 -1.108 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.173 -1.302 -1.671 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.425 -1.507 -1.937 1.00 0.00 H new ATOM 745 N THR A 48 3.923 -3.895 -6.311 1.00 0.00 N ATOM 746 CA THR A 48 5.157 -4.709 -6.266 1.00 0.00 C ATOM 747 C THR A 48 5.696 -4.931 -4.833 1.00 0.00 C ATOM 748 O THR A 48 5.742 -4.040 -4.002 1.00 0.00 O ATOM 749 CB THR A 48 6.210 -4.025 -7.131 1.00 0.00 C ATOM 750 OG1 THR A 48 5.727 -3.935 -8.465 1.00 0.00 O ATOM 751 CG2 THR A 48 7.525 -4.819 -7.121 1.00 0.00 C ATOM 0 H THR A 48 3.327 -4.112 -7.110 1.00 0.00 H new ATOM 0 HA THR A 48 4.919 -5.702 -6.647 1.00 0.00 H new ATOM 0 HB THR A 48 6.402 -3.030 -6.729 1.00 0.00 H new ATOM 0 HG1 THR A 48 6.398 -3.495 -9.027 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.261 -4.312 -7.745 1.00 0.00 H new ATOM 0 HG22 THR A 48 7.901 -4.888 -6.100 1.00 0.00 H new ATOM 0 HG23 THR A 48 7.348 -5.821 -7.511 1.00 0.00 H new ATOM 759 N GLU A 49 6.066 -6.164 -4.556 1.00 0.00 N ATOM 760 CA GLU A 49 6.531 -6.535 -3.226 1.00 0.00 C ATOM 761 C GLU A 49 7.661 -5.666 -2.746 1.00 0.00 C ATOM 762 O GLU A 49 7.889 -5.551 -1.556 1.00 0.00 O ATOM 763 CB GLU A 49 6.975 -8.000 -3.215 1.00 0.00 C ATOM 764 CG GLU A 49 8.227 -8.163 -4.080 1.00 0.00 C ATOM 765 CD GLU A 49 8.639 -9.630 -4.130 1.00 0.00 C ATOM 766 OE1 GLU A 49 7.957 -10.437 -3.519 1.00 0.00 O ATOM 767 OE2 GLU A 49 9.629 -9.926 -4.780 1.00 0.00 O ATOM 0 H GLU A 49 6.056 -6.929 -5.230 1.00 0.00 H new ATOM 0 HA GLU A 49 5.692 -6.390 -2.545 1.00 0.00 H new ATOM 0 HB2 GLU A 49 7.182 -8.320 -2.194 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.174 -8.636 -3.593 1.00 0.00 H new ATOM 0 HG2 GLU A 49 8.033 -7.797 -5.088 1.00 0.00 H new ATOM 0 HG3 GLU A 49 9.040 -7.562 -3.674 1.00 0.00 H new ATOM 774 N GLU A 50 8.358 -5.051 -3.646 1.00 0.00 N ATOM 775 CA GLU A 50 9.452 -4.191 -3.259 1.00 0.00 C ATOM 776 C GLU A 50 8.914 -3.018 -2.460 1.00 0.00 C ATOM 777 O GLU A 50 9.533 -2.551 -1.505 1.00 0.00 O ATOM 778 CB GLU A 50 10.154 -3.690 -4.514 1.00 0.00 C ATOM 779 CG GLU A 50 10.916 -4.840 -5.185 1.00 0.00 C ATOM 780 CD GLU A 50 11.963 -5.409 -4.232 1.00 0.00 C ATOM 781 OE1 GLU A 50 12.712 -4.627 -3.672 1.00 0.00 O ATOM 782 OE2 GLU A 50 12.000 -6.618 -4.079 1.00 0.00 O ATOM 0 H GLU A 50 8.198 -5.121 -4.651 1.00 0.00 H new ATOM 0 HA GLU A 50 10.161 -4.743 -2.642 1.00 0.00 H new ATOM 0 HB2 GLU A 50 9.423 -3.274 -5.207 1.00 0.00 H new ATOM 0 HB3 GLU A 50 10.844 -2.886 -4.258 1.00 0.00 H new ATOM 0 HG2 GLU A 50 10.219 -5.624 -5.480 1.00 0.00 H new ATOM 0 HG3 GLU A 50 11.398 -4.483 -6.095 1.00 0.00 H new ATOM 789 N GLN A 51 7.771 -2.535 -2.904 1.00 0.00 N ATOM 790 CA GLN A 51 7.137 -1.396 -2.295 1.00 0.00 C ATOM 791 C GLN A 51 6.390 -1.814 -1.067 1.00 0.00 C ATOM 792 O GLN A 51 6.588 -1.250 -0.014 1.00 0.00 O ATOM 793 CB GLN A 51 6.154 -0.737 -3.257 1.00 0.00 C ATOM 794 CG GLN A 51 6.547 -1.013 -4.712 1.00 0.00 C ATOM 795 CD GLN A 51 5.600 -0.272 -5.642 1.00 0.00 C ATOM 796 OE1 GLN A 51 6.012 0.219 -6.694 1.00 0.00 O ATOM 797 NE2 GLN A 51 4.346 -0.162 -5.309 1.00 0.00 N ATOM 0 H GLN A 51 7.261 -2.925 -3.697 1.00 0.00 H new ATOM 0 HA GLN A 51 7.920 -0.684 -2.035 1.00 0.00 H new ATOM 0 HB2 GLN A 51 5.148 -1.113 -3.070 1.00 0.00 H new ATOM 0 HB3 GLN A 51 6.131 0.338 -3.080 1.00 0.00 H new ATOM 0 HG2 GLN A 51 7.573 -0.692 -4.890 1.00 0.00 H new ATOM 0 HG3 GLN A 51 6.508 -2.083 -4.914 1.00 0.00 H new ATOM 0 HE21 GLN A 51 4.012 -0.571 -4.436 1.00 0.00 H new ATOM 0 HE22 GLN A 51 3.697 0.333 -5.921 1.00 0.00 H new ATOM 806 N ALA A 52 5.484 -2.771 -1.206 1.00 0.00 N ATOM 807 CA ALA A 52 4.685 -3.217 -0.111 1.00 0.00 C ATOM 808 C ALA A 52 5.508 -3.786 0.968 1.00 0.00 C ATOM 809 O ALA A 52 5.255 -3.532 2.143 1.00 0.00 O ATOM 810 CB ALA A 52 3.730 -4.246 -0.634 1.00 0.00 C ATOM 0 H ALA A 52 5.294 -3.250 -2.086 1.00 0.00 H new ATOM 0 HA ALA A 52 4.149 -2.370 0.316 1.00 0.00 H new ATOM 0 HB1 ALA A 52 3.103 -4.608 0.181 1.00 0.00 H new ATOM 0 HB2 ALA A 52 3.101 -3.800 -1.405 1.00 0.00 H new ATOM 0 HB3 ALA A 52 4.290 -5.079 -1.059 1.00 0.00 H new ATOM 816 N LYS A 53 6.514 -4.535 0.611 1.00 0.00 N ATOM 817 CA LYS A 53 7.331 -5.065 1.622 1.00 0.00 C ATOM 818 C LYS A 53 8.043 -3.919 2.285 1.00 0.00 C ATOM 819 O LYS A 53 8.196 -3.874 3.507 1.00 0.00 O ATOM 820 CB LYS A 53 8.320 -6.078 1.102 1.00 0.00 C ATOM 821 CG LYS A 53 9.005 -6.670 2.304 1.00 0.00 C ATOM 822 CD LYS A 53 9.881 -7.851 1.883 1.00 0.00 C ATOM 823 CE LYS A 53 10.616 -8.401 3.106 1.00 0.00 C ATOM 824 NZ LYS A 53 9.624 -8.906 4.097 1.00 0.00 N ATOM 0 H LYS A 53 6.769 -4.777 -0.347 1.00 0.00 H new ATOM 0 HA LYS A 53 6.705 -5.601 2.336 1.00 0.00 H new ATOM 0 HB2 LYS A 53 7.814 -6.852 0.525 1.00 0.00 H new ATOM 0 HB3 LYS A 53 9.044 -5.606 0.437 1.00 0.00 H new ATOM 0 HG2 LYS A 53 9.615 -5.912 2.794 1.00 0.00 H new ATOM 0 HG3 LYS A 53 8.262 -6.999 3.030 1.00 0.00 H new ATOM 0 HD2 LYS A 53 9.267 -8.631 1.433 1.00 0.00 H new ATOM 0 HD3 LYS A 53 10.598 -7.534 1.126 1.00 0.00 H new ATOM 0 HE2 LYS A 53 11.289 -9.205 2.808 1.00 0.00 H new ATOM 0 HE3 LYS A 53 11.230 -7.621 3.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 10.095 -9.555 4.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 9.221 -8.105 4.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 8.863 -9.411 3.600 1.00 0.00 H new ATOM 838 N ALA A 54 8.446 -2.964 1.458 1.00 0.00 N ATOM 839 CA ALA A 54 9.105 -1.784 1.945 1.00 0.00 C ATOM 840 C ALA A 54 8.164 -1.065 2.892 1.00 0.00 C ATOM 841 O ALA A 54 8.590 -0.505 3.880 1.00 0.00 O ATOM 842 CB ALA A 54 9.499 -0.855 0.785 1.00 0.00 C ATOM 0 H ALA A 54 8.323 -2.994 0.446 1.00 0.00 H new ATOM 0 HA ALA A 54 10.019 -2.069 2.466 1.00 0.00 H new ATOM 0 HB1 ALA A 54 9.996 0.031 1.181 1.00 0.00 H new ATOM 0 HB2 ALA A 54 10.176 -1.381 0.112 1.00 0.00 H new ATOM 0 HB3 ALA A 54 8.605 -0.555 0.239 1.00 0.00 H new ATOM 848 N TYR A 55 6.871 -1.082 2.574 1.00 0.00 N ATOM 849 CA TYR A 55 5.906 -0.425 3.429 1.00 0.00 C ATOM 850 C TYR A 55 5.747 -1.171 4.722 1.00 0.00 C ATOM 851 O TYR A 55 5.616 -0.578 5.780 1.00 0.00 O ATOM 852 CB TYR A 55 4.585 -0.241 2.761 1.00 0.00 C ATOM 853 CG TYR A 55 3.674 0.443 3.733 1.00 0.00 C ATOM 854 CD1 TYR A 55 3.816 1.810 3.966 1.00 0.00 C ATOM 855 CD2 TYR A 55 2.706 -0.288 4.418 1.00 0.00 C ATOM 856 CE1 TYR A 55 2.985 2.453 4.884 1.00 0.00 C ATOM 857 CE2 TYR A 55 1.869 0.353 5.339 1.00 0.00 C ATOM 858 CZ TYR A 55 2.009 1.725 5.572 1.00 0.00 C ATOM 859 OH TYR A 55 1.186 2.360 6.480 1.00 0.00 O ATOM 0 H TYR A 55 6.481 -1.535 1.748 1.00 0.00 H new ATOM 0 HA TYR A 55 6.296 0.570 3.642 1.00 0.00 H new ATOM 0 HB2 TYR A 55 4.694 0.355 1.855 1.00 0.00 H new ATOM 0 HB3 TYR A 55 4.171 -1.204 2.461 1.00 0.00 H new ATOM 0 HD1 TYR A 55 4.570 2.372 3.435 1.00 0.00 H new ATOM 0 HD2 TYR A 55 2.601 -1.348 4.239 1.00 0.00 H new ATOM 0 HE1 TYR A 55 3.095 3.512 5.063 1.00 0.00 H new ATOM 0 HE2 TYR A 55 1.116 -0.211 5.869 1.00 0.00 H new ATOM 0 HH TYR A 55 0.937 3.243 6.134 1.00 0.00 H new ATOM 869 N LYS A 56 5.816 -2.478 4.635 1.00 0.00 N ATOM 870 CA LYS A 56 5.741 -3.303 5.810 1.00 0.00 C ATOM 871 C LYS A 56 6.859 -2.869 6.725 1.00 0.00 C ATOM 872 O LYS A 56 6.764 -2.920 7.956 1.00 0.00 O ATOM 873 CB LYS A 56 5.933 -4.760 5.407 1.00 0.00 C ATOM 874 CG LYS A 56 4.631 -5.536 5.596 1.00 0.00 C ATOM 875 CD LYS A 56 4.780 -6.934 4.988 1.00 0.00 C ATOM 876 CE LYS A 56 5.806 -7.738 5.791 1.00 0.00 C ATOM 877 NZ LYS A 56 5.898 -9.118 5.238 1.00 0.00 N ATOM 0 H LYS A 56 5.924 -2.991 3.760 1.00 0.00 H new ATOM 0 HA LYS A 56 4.777 -3.204 6.308 1.00 0.00 H new ATOM 0 HB2 LYS A 56 6.252 -4.818 4.366 1.00 0.00 H new ATOM 0 HB3 LYS A 56 6.723 -5.210 6.008 1.00 0.00 H new ATOM 0 HG2 LYS A 56 4.391 -5.612 6.656 1.00 0.00 H new ATOM 0 HG3 LYS A 56 3.806 -5.006 5.120 1.00 0.00 H new ATOM 0 HD2 LYS A 56 3.818 -7.447 4.991 1.00 0.00 H new ATOM 0 HD3 LYS A 56 5.097 -6.857 3.948 1.00 0.00 H new ATOM 0 HE2 LYS A 56 6.780 -7.251 5.747 1.00 0.00 H new ATOM 0 HE3 LYS A 56 5.515 -7.774 6.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 6.595 -9.665 5.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 4.969 -9.580 5.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 6.195 -9.074 4.242 1.00 0.00 H new ATOM 891 N GLU A 57 7.893 -2.369 6.070 1.00 0.00 N ATOM 892 CA GLU A 57 9.023 -1.849 6.750 1.00 0.00 C ATOM 893 C GLU A 57 8.790 -0.382 7.123 1.00 0.00 C ATOM 894 O GLU A 57 9.295 0.094 8.107 1.00 0.00 O ATOM 895 CB GLU A 57 10.269 -1.988 5.905 1.00 0.00 C ATOM 896 CG GLU A 57 10.659 -3.462 5.783 1.00 0.00 C ATOM 897 CD GLU A 57 11.780 -3.620 4.760 1.00 0.00 C ATOM 898 OE1 GLU A 57 12.025 -2.674 4.030 1.00 0.00 O ATOM 899 OE2 GLU A 57 12.375 -4.684 4.724 1.00 0.00 O ATOM 0 H GLU A 57 7.954 -2.321 5.053 1.00 0.00 H new ATOM 0 HA GLU A 57 9.167 -2.423 7.665 1.00 0.00 H new ATOM 0 HB2 GLU A 57 10.095 -1.567 4.915 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.087 -1.423 6.353 1.00 0.00 H new ATOM 0 HG2 GLU A 57 10.983 -3.843 6.752 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.794 -4.052 5.481 1.00 0.00 H new ATOM 906 N TYR A 58 8.048 0.341 6.314 1.00 0.00 N ATOM 907 CA TYR A 58 7.814 1.742 6.614 1.00 0.00 C ATOM 908 C TYR A 58 6.943 1.908 7.843 1.00 0.00 C ATOM 909 O TYR A 58 7.218 2.753 8.694 1.00 0.00 O ATOM 910 CB TYR A 58 7.185 2.508 5.434 1.00 0.00 C ATOM 911 CG TYR A 58 8.294 2.894 4.477 1.00 0.00 C ATOM 912 CD1 TYR A 58 8.465 2.219 3.263 1.00 0.00 C ATOM 913 CD2 TYR A 58 9.172 3.926 4.828 1.00 0.00 C ATOM 914 CE1 TYR A 58 9.511 2.579 2.404 1.00 0.00 C ATOM 915 CE2 TYR A 58 10.214 4.287 3.969 1.00 0.00 C ATOM 916 CZ TYR A 58 10.385 3.614 2.758 1.00 0.00 C ATOM 917 OH TYR A 58 11.420 3.963 1.916 1.00 0.00 O ATOM 0 H TYR A 58 7.604 -0.004 5.463 1.00 0.00 H new ATOM 0 HA TYR A 58 8.797 2.171 6.807 1.00 0.00 H new ATOM 0 HB2 TYR A 58 6.445 1.887 4.929 1.00 0.00 H new ATOM 0 HB3 TYR A 58 6.665 3.397 5.791 1.00 0.00 H new ATOM 0 HD1 TYR A 58 7.791 1.421 2.989 1.00 0.00 H new ATOM 0 HD2 TYR A 58 9.044 4.445 5.766 1.00 0.00 H new ATOM 0 HE1 TYR A 58 9.644 2.058 1.467 1.00 0.00 H new ATOM 0 HE2 TYR A 58 10.887 5.087 4.242 1.00 0.00 H new ATOM 0 HH TYR A 58 11.930 4.700 2.312 1.00 0.00 H new ATOM 927 N HIS A 59 5.876 1.122 7.930 1.00 0.00 N ATOM 928 CA HIS A 59 4.958 1.230 9.067 1.00 0.00 C ATOM 929 C HIS A 59 5.423 0.475 10.308 1.00 0.00 C ATOM 930 O HIS A 59 5.704 1.067 11.349 1.00 0.00 O ATOM 931 CB HIS A 59 3.583 0.708 8.663 1.00 0.00 C ATOM 932 CG HIS A 59 2.591 1.011 9.754 1.00 0.00 C ATOM 933 ND1 HIS A 59 2.452 0.201 10.871 1.00 0.00 N ATOM 934 CD2 HIS A 59 1.686 2.028 9.911 1.00 0.00 C ATOM 935 CE1 HIS A 59 1.492 0.744 11.645 1.00 0.00 C ATOM 936 NE2 HIS A 59 0.991 1.859 11.105 1.00 0.00 N ATOM 0 H HIS A 59 5.624 0.413 7.241 1.00 0.00 H new ATOM 0 HA HIS A 59 4.923 2.287 9.331 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.266 1.172 7.729 1.00 0.00 H new ATOM 0 HB3 HIS A 59 3.628 -0.367 8.486 1.00 0.00 H new ATOM 0 HD1 HIS A 59 2.979 -0.649 11.070 1.00 0.00 H new ATOM 0 HD2 HIS A 59 1.535 2.838 9.213 1.00 0.00 H new ATOM 0 HE1 HIS A 59 1.167 0.329 12.587 1.00 0.00 H new ATOM 945 N ASP A 60 5.482 -0.843 10.173 1.00 0.00 N ATOM 946 CA ASP A 60 5.891 -1.716 11.264 1.00 0.00 C ATOM 947 C ASP A 60 7.392 -1.674 11.501 1.00 0.00 C ATOM 948 O ASP A 60 7.873 -2.222 12.494 1.00 0.00 O ATOM 949 CB ASP A 60 5.463 -3.137 10.942 1.00 0.00 C ATOM 950 CG ASP A 60 3.947 -3.193 10.811 1.00 0.00 C ATOM 951 OD1 ASP A 60 3.274 -2.761 11.733 1.00 0.00 O ATOM 952 OD2 ASP A 60 3.476 -3.650 9.782 1.00 0.00 O ATOM 0 H ASP A 60 5.249 -1.334 9.310 1.00 0.00 H new ATOM 0 HA ASP A 60 5.410 -1.366 12.177 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.931 -3.468 10.015 1.00 0.00 H new ATOM 0 HB3 ASP A 60 5.796 -3.815 11.727 1.00 0.00 H new ATOM 957 N LYS A 61 8.119 -1.091 10.533 1.00 0.00 N ATOM 958 CA LYS A 61 9.577 -1.025 10.549 1.00 0.00 C ATOM 959 C LYS A 61 10.114 -2.246 9.821 1.00 0.00 C ATOM 960 O LYS A 61 11.192 -2.202 9.227 1.00 0.00 O ATOM 961 CB LYS A 61 10.162 -0.936 11.936 1.00 0.00 C ATOM 962 CG LYS A 61 10.715 -2.299 12.353 1.00 0.00 C ATOM 963 CD LYS A 61 11.052 -2.279 13.847 1.00 0.00 C ATOM 964 CE LYS A 61 11.608 -3.642 14.264 1.00 0.00 C ATOM 965 NZ LYS A 61 11.910 -3.630 15.723 1.00 0.00 N ATOM 0 H LYS A 61 7.701 -0.651 9.714 1.00 0.00 H new ATOM 0 HA LYS A 61 9.877 -0.105 10.048 1.00 0.00 H new ATOM 0 HB2 LYS A 61 10.955 -0.189 11.959 1.00 0.00 H new ATOM 0 HB3 LYS A 61 9.398 -0.611 12.643 1.00 0.00 H new ATOM 0 HG2 LYS A 61 9.983 -3.079 12.145 1.00 0.00 H new ATOM 0 HG3 LYS A 61 11.606 -2.535 11.772 1.00 0.00 H new ATOM 0 HD2 LYS A 61 11.783 -1.497 14.055 1.00 0.00 H new ATOM 0 HD3 LYS A 61 10.160 -2.045 14.429 1.00 0.00 H new ATOM 0 HE2 LYS A 61 10.885 -4.426 14.038 1.00 0.00 H new ATOM 0 HE3 LYS A 61 12.511 -3.867 13.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 12.288 -4.556 16.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 12.614 -2.892 15.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 11.039 -3.433 16.256 1.00 0.00 H new ATOM 979 N ASN A 62 9.307 -3.332 9.833 1.00 0.00 N ATOM 980 CA ASN A 62 9.653 -4.563 9.140 1.00 0.00 C ATOM 981 C ASN A 62 8.695 -5.703 9.521 1.00 0.00 C ATOM 982 O ASN A 62 8.571 -6.685 8.789 1.00 0.00 O ATOM 983 CB ASN A 62 11.091 -4.982 9.450 1.00 0.00 C ATOM 984 CG ASN A 62 11.287 -6.445 9.088 1.00 0.00 C ATOM 985 OD1 ASN A 62 11.257 -7.314 9.962 1.00 0.00 O ATOM 986 ND2 ASN A 62 11.480 -6.776 7.843 1.00 0.00 N ATOM 0 H ASN A 62 8.412 -3.366 10.321 1.00 0.00 H new ATOM 0 HA ASN A 62 9.562 -4.368 8.071 1.00 0.00 H new ATOM 0 HB2 ASN A 62 11.790 -4.362 8.889 1.00 0.00 H new ATOM 0 HB3 ASN A 62 11.305 -4.827 10.507 1.00 0.00 H new ATOM 0 HD21 ASN A 62 11.607 -7.756 7.590 1.00 0.00 H new ATOM 0 HD22 ASN A 62 11.504 -6.055 7.122 1.00 0.00 H new ATOM 993 N GLY A 63 8.031 -5.571 10.668 1.00 0.00 N ATOM 994 CA GLY A 63 7.099 -6.604 11.133 1.00 0.00 C ATOM 995 C GLY A 63 5.656 -6.266 10.757 1.00 0.00 C ATOM 996 O GLY A 63 5.400 -5.659 9.719 1.00 0.00 O ATOM 0 H GLY A 63 8.118 -4.767 11.290 1.00 0.00 H new ATOM 0 HA2 GLY A 63 7.374 -7.565 10.699 1.00 0.00 H new ATOM 0 HA3 GLY A 63 7.180 -6.708 12.215 1.00 0.00 H new ATOM 1000 N GLY A 64 4.716 -6.674 11.613 1.00 0.00 N ATOM 1001 CA GLY A 64 3.297 -6.410 11.370 1.00 0.00 C ATOM 1002 C GLY A 64 2.525 -7.699 11.108 1.00 0.00 C ATOM 1003 O GLY A 64 2.759 -8.382 10.115 1.00 0.00 O ATOM 0 H GLY A 64 4.910 -7.185 12.474 1.00 0.00 H new ATOM 0 HA2 GLY A 64 2.869 -5.897 12.231 1.00 0.00 H new ATOM 0 HA3 GLY A 64 3.191 -5.741 10.516 1.00 0.00 H new ATOM 1007 N ALA A 65 1.606 -8.025 12.011 1.00 0.00 N ATOM 1008 CA ALA A 65 0.802 -9.235 11.863 1.00 0.00 C ATOM 1009 C ALA A 65 -0.110 -9.158 10.633 1.00 0.00 C ATOM 1010 O ALA A 65 -0.255 -10.134 9.899 1.00 0.00 O ATOM 1011 CB ALA A 65 -0.049 -9.443 13.115 1.00 0.00 C ATOM 0 H ALA A 65 1.400 -7.475 12.845 1.00 0.00 H new ATOM 0 HA ALA A 65 1.483 -10.076 11.729 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -0.648 -10.347 13.002 1.00 0.00 H new ATOM 0 HB2 ALA A 65 0.601 -9.545 13.984 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -0.708 -8.586 13.254 1.00 0.00 H new ATOM 1017 N ASN A 66 -0.739 -7.994 10.425 1.00 0.00 N ATOM 1018 CA ASN A 66 -1.652 -7.819 9.290 1.00 0.00 C ATOM 1019 C ASN A 66 -2.011 -6.348 9.075 1.00 0.00 C ATOM 1020 O ASN A 66 -1.492 -5.461 9.751 1.00 0.00 O ATOM 1021 CB ASN A 66 -2.937 -8.609 9.530 1.00 0.00 C ATOM 1022 CG ASN A 66 -3.555 -8.188 10.853 1.00 0.00 C ATOM 1023 OD1 ASN A 66 -2.937 -8.342 11.906 1.00 0.00 O ATOM 1024 ND2 ASN A 66 -4.739 -7.652 10.862 1.00 0.00 N ATOM 0 H ASN A 66 -0.635 -7.171 11.019 1.00 0.00 H new ATOM 0 HA ASN A 66 -1.141 -8.186 8.400 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -3.641 -8.434 8.716 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -2.722 -9.678 9.541 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -5.159 -7.357 11.744 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -5.248 -7.526 9.987 1.00 0.00 H new ATOM 1031 N ARG A 67 -2.905 -6.127 8.105 1.00 0.00 N ATOM 1032 CA ARG A 67 -3.392 -4.793 7.725 1.00 0.00 C ATOM 1033 C ARG A 67 -2.372 -4.042 6.985 1.00 0.00 C ATOM 1034 O ARG A 67 -2.615 -3.705 5.846 1.00 0.00 O ATOM 1035 CB ARG A 67 -3.838 -3.937 8.907 1.00 0.00 C ATOM 1036 CG ARG A 67 -3.628 -2.432 8.579 1.00 0.00 C ATOM 1037 CD ARG A 67 -4.759 -1.613 9.145 1.00 0.00 C ATOM 1038 NE ARG A 67 -5.164 -2.163 10.434 1.00 0.00 N ATOM 1039 CZ ARG A 67 -6.287 -1.778 11.045 1.00 0.00 C ATOM 1040 NH1 ARG A 67 -7.060 -0.871 10.508 1.00 0.00 N ATOM 1041 NH2 ARG A 67 -6.616 -2.313 12.189 1.00 0.00 N ATOM 0 H ARG A 67 -3.317 -6.879 7.553 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.262 -4.989 7.099 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -4.888 -4.127 9.129 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -3.270 -4.207 9.797 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -2.679 -2.091 8.994 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -3.573 -2.292 7.499 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -4.447 -0.575 9.263 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -5.603 -1.615 8.456 1.00 0.00 H new ATOM 0 HE ARG A 67 -4.572 -2.862 10.882 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -6.807 -0.450 9.614 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -7.916 -0.584 10.983 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -6.016 -3.021 12.612 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -7.473 -2.023 12.660 1.00 0.00 H new ATOM 1055 N LYS A 68 -1.233 -3.752 7.646 1.00 0.00 N ATOM 1056 CA LYS A 68 -0.151 -2.972 7.040 1.00 0.00 C ATOM 1057 C LYS A 68 -0.758 -1.736 6.433 1.00 0.00 C ATOM 1058 O LYS A 68 -0.707 -0.655 7.019 1.00 0.00 O ATOM 1059 CB LYS A 68 0.630 -3.748 5.962 1.00 0.00 C ATOM 1060 CG LYS A 68 -0.010 -5.104 5.665 1.00 0.00 C ATOM 1061 CD LYS A 68 0.267 -6.106 6.799 1.00 0.00 C ATOM 1062 CE LYS A 68 1.741 -6.509 6.779 1.00 0.00 C ATOM 1063 NZ LYS A 68 1.966 -7.593 7.770 1.00 0.00 N ATOM 0 H LYS A 68 -1.045 -4.051 8.603 1.00 0.00 H new ATOM 0 HA LYS A 68 0.569 -2.729 7.821 1.00 0.00 H new ATOM 0 HB2 LYS A 68 0.672 -3.157 5.047 1.00 0.00 H new ATOM 0 HB3 LYS A 68 1.658 -3.896 6.293 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -1.086 -4.982 5.538 1.00 0.00 H new ATOM 0 HG3 LYS A 68 0.380 -5.496 4.726 1.00 0.00 H new ATOM 0 HD2 LYS A 68 0.015 -5.660 7.761 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -0.363 -6.988 6.681 1.00 0.00 H new ATOM 0 HE2 LYS A 68 2.024 -6.847 5.782 1.00 0.00 H new ATOM 0 HE3 LYS A 68 2.368 -5.649 7.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 2.686 -8.250 7.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 2.293 -7.181 8.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 1.076 -8.108 7.929 1.00 0.00 H new ATOM 1077 N VAL A 69 -1.386 -1.914 5.284 1.00 0.00 N ATOM 1078 CA VAL A 69 -2.056 -0.827 4.644 1.00 0.00 C ATOM 1079 C VAL A 69 -3.561 -1.027 4.723 1.00 0.00 C ATOM 1080 O VAL A 69 -4.042 -1.818 5.512 1.00 0.00 O ATOM 1081 CB VAL A 69 -1.635 -0.702 3.186 1.00 0.00 C ATOM 1082 CG1 VAL A 69 -0.158 -0.397 3.110 1.00 0.00 C ATOM 1083 CG2 VAL A 69 -1.926 -2.022 2.461 1.00 0.00 C ATOM 0 H VAL A 69 -1.439 -2.803 4.787 1.00 0.00 H new ATOM 0 HA VAL A 69 -1.779 0.091 5.162 1.00 0.00 H new ATOM 0 HB VAL A 69 -2.193 0.106 2.712 1.00 0.00 H new ATOM 0 HG11 VAL A 69 0.142 -0.308 2.066 1.00 0.00 H new ATOM 0 HG12 VAL A 69 0.047 0.540 3.628 1.00 0.00 H new ATOM 0 HG13 VAL A 69 0.405 -1.203 3.582 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -1.626 -1.937 1.416 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -1.366 -2.828 2.935 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -2.993 -2.240 2.516 1.00 0.00 H new ATOM 1093 N ASN A 70 -4.308 -0.302 3.916 1.00 0.00 N ATOM 1094 CA ASN A 70 -5.747 -0.431 3.941 1.00 0.00 C ATOM 1095 C ASN A 70 -6.270 -0.006 5.308 1.00 0.00 C ATOM 1096 O ASN A 70 -5.636 0.798 5.989 1.00 0.00 O ATOM 1097 CB ASN A 70 -6.156 -1.881 3.681 1.00 0.00 C ATOM 1098 CG ASN A 70 -5.395 -2.527 2.509 1.00 0.00 C ATOM 1099 OD1 ASN A 70 -4.678 -3.504 2.702 1.00 0.00 O ATOM 1100 ND2 ASN A 70 -5.540 -2.085 1.307 1.00 0.00 N ATOM 0 H ASN A 70 -3.947 0.374 3.243 1.00 0.00 H new ATOM 0 HA ASN A 70 -6.169 0.205 3.163 1.00 0.00 H new ATOM 0 HB2 ASN A 70 -5.984 -2.467 4.584 1.00 0.00 H new ATOM 0 HB3 ASN A 70 -7.226 -1.918 3.475 1.00 0.00 H new ATOM 0 HD21 ASN A 70 -5.062 -2.546 0.533 1.00 0.00 H new ATOM 0 HD22 ASN A 70 -6.133 -1.274 1.130 1.00 0.00 H new ATOM 1107 N ASP A 71 -7.420 -0.554 5.712 1.00 0.00 N ATOM 1108 CA ASP A 71 -7.999 -0.214 7.003 1.00 0.00 C ATOM 1109 C ASP A 71 -9.291 -0.995 7.224 1.00 0.00 C ATOM 1110 O ASP A 71 -10.349 -0.397 7.111 1.00 0.00 O ATOM 1111 CB ASP A 71 -8.285 1.291 7.062 1.00 0.00 C ATOM 1112 CG ASP A 71 -8.880 1.671 8.418 1.00 0.00 C ATOM 1113 OD1 ASP A 71 -9.050 0.788 9.243 1.00 0.00 O ATOM 1114 OD2 ASP A 71 -9.157 2.844 8.612 1.00 0.00 O ATOM 1115 OXT ASP A 71 -9.204 -2.180 7.502 1.00 0.00 O ATOM 0 H ASP A 71 -7.959 -1.227 5.167 1.00 0.00 H new ATOM 0 HA ASP A 71 -7.290 -0.477 7.788 1.00 0.00 H new ATOM 0 HB2 ASP A 71 -7.364 1.849 6.893 1.00 0.00 H new ATOM 0 HB3 ASP A 71 -8.975 1.567 6.265 1.00 0.00 H new