USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 364 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 49 SER OG : rot 180:sc= -0.656 USER MOD Set 1.2: A 52 GLN :FLIP amide:sc= -0.504 F(o=-2.9,f=-1.2) USER MOD Set 2.1: A 28 TYR OH : rot -100:sc= 0.81 USER MOD Set 2.2: A 32 ASN :FLIP amide:sc= -1.8! F(o=-2.6,f=-0.99!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -5.02 K(o=-5,f=-6.8!) USER MOD Single : A 31 LYS NZ :NH3+ -158:sc= -0.114 (180deg=-0.685) USER MOD Single : A 33 THR OG1 : rot -39:sc= -0.141 USER MOD Single : A 34 ASN : amide:sc= -0.0475 K(o=-0.048,f=-1.3!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= -0.42 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -129:sc= -0.881 (180deg=-3.45!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 87:sc= 0.0657 USER MOD Single : A 47 ASN : amide:sc= -3.5 K(o=-3.5,f=-5!) USER MOD Single : A 50 GLN : amide:sc= 0.415 K(o=0.42,f=-3.2!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 140:sc= -2.36 USER MOD Single : A 56 TYR OH : rot 35:sc= 0.637 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 207 N ALA A 15 -12.613 6.219 -1.798 1.00 0.00 N ATOM 208 CA ALA A 15 -11.593 7.251 -1.753 1.00 0.00 C ATOM 209 C ALA A 15 -10.621 6.999 -0.616 1.00 0.00 C ATOM 210 O ALA A 15 -9.412 7.198 -0.751 1.00 0.00 O ATOM 211 CB ALA A 15 -12.229 8.635 -1.613 1.00 0.00 C ATOM 0 HA ALA A 15 -11.040 7.219 -2.692 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.447 9.393 -1.581 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -12.882 8.823 -2.465 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.812 8.676 -0.693 1.00 0.00 H new ATOM 217 N ALA A 16 -11.166 6.579 0.512 1.00 0.00 N ATOM 218 CA ALA A 16 -10.355 6.324 1.685 1.00 0.00 C ATOM 219 C ALA A 16 -9.350 5.219 1.423 1.00 0.00 C ATOM 220 O ALA A 16 -8.210 5.285 1.883 1.00 0.00 O ATOM 221 CB ALA A 16 -11.245 5.944 2.869 1.00 0.00 C ATOM 0 H ALA A 16 -12.164 6.408 0.639 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.809 7.237 1.922 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -10.624 5.755 3.745 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -11.935 6.761 3.083 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.811 5.045 2.625 1.00 0.00 H new ATOM 227 N VAL A 17 -9.776 4.195 0.702 1.00 0.00 N ATOM 228 CA VAL A 17 -8.866 3.084 0.430 1.00 0.00 C ATOM 229 C VAL A 17 -7.735 3.522 -0.483 1.00 0.00 C ATOM 230 O VAL A 17 -6.634 2.974 -0.435 1.00 0.00 O ATOM 231 CB VAL A 17 -9.580 1.857 -0.139 1.00 0.00 C ATOM 232 CG1 VAL A 17 -10.226 2.172 -1.488 1.00 0.00 C ATOM 233 CG2 VAL A 17 -8.556 0.731 -0.316 1.00 0.00 C ATOM 0 H VAL A 17 -10.711 4.105 0.305 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.446 2.784 1.390 1.00 0.00 H new ATOM 0 HB VAL A 17 -10.367 1.555 0.552 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -10.726 1.282 -1.869 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -10.955 2.973 -1.364 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -9.458 2.487 -2.195 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -9.052 -0.151 -0.721 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.774 1.055 -1.002 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -8.113 0.487 0.650 1.00 0.00 H new ATOM 243 N VAL A 18 -7.996 4.509 -1.312 1.00 0.00 N ATOM 244 CA VAL A 18 -6.957 4.985 -2.202 1.00 0.00 C ATOM 245 C VAL A 18 -5.800 5.506 -1.359 1.00 0.00 C ATOM 246 O VAL A 18 -4.634 5.221 -1.624 1.00 0.00 O ATOM 247 CB VAL A 18 -7.504 6.089 -3.113 1.00 0.00 C ATOM 248 CG1 VAL A 18 -6.355 6.739 -3.886 1.00 0.00 C ATOM 249 CG2 VAL A 18 -8.499 5.474 -4.105 1.00 0.00 C ATOM 0 H VAL A 18 -8.893 4.988 -1.390 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.608 4.171 -2.838 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.003 6.846 -2.507 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.749 7.523 -4.532 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.643 7.172 -3.183 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.853 5.986 -4.494 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -8.892 6.254 -4.757 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.993 4.719 -4.707 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -9.320 5.011 -3.557 1.00 0.00 H new ATOM 259 N LYS A 19 -6.157 6.277 -0.344 1.00 0.00 N ATOM 260 CA LYS A 19 -5.191 6.878 0.571 1.00 0.00 C ATOM 261 C LYS A 19 -4.398 5.877 1.433 1.00 0.00 C ATOM 262 O LYS A 19 -3.209 6.098 1.674 1.00 0.00 O ATOM 263 CB LYS A 19 -5.909 7.868 1.490 1.00 0.00 C ATOM 264 CG LYS A 19 -4.890 8.530 2.421 1.00 0.00 C ATOM 265 CD LYS A 19 -5.563 9.653 3.212 1.00 0.00 C ATOM 266 CE LYS A 19 -6.581 9.059 4.189 1.00 0.00 C ATOM 267 NZ LYS A 19 -7.184 10.148 5.009 1.00 0.00 N ATOM 0 H LYS A 19 -7.127 6.506 -0.128 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.456 7.372 -0.065 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.422 8.625 0.897 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.670 7.352 2.075 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.474 7.790 3.105 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.059 8.930 1.840 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.813 10.226 3.757 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.059 10.344 2.530 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.360 8.530 3.640 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.095 8.329 4.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.875 9.742 5.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.436 10.635 5.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.662 10.829 4.385 1.00 0.00 H new ATOM 281 N VAL A 20 -5.028 4.809 1.947 1.00 0.00 N ATOM 282 CA VAL A 20 -4.300 3.883 2.818 1.00 0.00 C ATOM 283 C VAL A 20 -3.363 2.928 2.075 1.00 0.00 C ATOM 284 O VAL A 20 -2.198 2.787 2.440 1.00 0.00 O ATOM 285 CB VAL A 20 -5.303 3.070 3.644 1.00 0.00 C ATOM 286 CG1 VAL A 20 -6.072 4.029 4.563 1.00 0.00 C ATOM 287 CG2 VAL A 20 -6.299 2.304 2.731 1.00 0.00 C ATOM 0 H VAL A 20 -6.006 4.573 1.781 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.665 4.498 3.455 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.759 2.332 4.233 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.790 3.465 5.158 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.372 4.538 5.226 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.601 4.766 3.959 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.996 1.738 3.348 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.852 3.016 2.118 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.748 1.620 2.085 1.00 0.00 H new ATOM 297 N VAL A 21 -3.869 2.249 1.064 1.00 0.00 N ATOM 298 CA VAL A 21 -3.062 1.288 0.334 1.00 0.00 C ATOM 299 C VAL A 21 -1.902 1.949 -0.387 1.00 0.00 C ATOM 300 O VAL A 21 -0.798 1.440 -0.346 1.00 0.00 O ATOM 301 CB VAL A 21 -3.945 0.555 -0.655 1.00 0.00 C ATOM 302 CG1 VAL A 21 -3.103 -0.343 -1.584 1.00 0.00 C ATOM 303 CG2 VAL A 21 -4.983 -0.284 0.113 1.00 0.00 C ATOM 0 H VAL A 21 -4.828 2.343 0.730 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.634 0.586 1.049 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.461 1.285 -1.278 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.760 -0.859 -2.285 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.392 0.271 -2.137 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.561 -1.077 -0.987 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.620 -0.813 -0.596 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.469 -1.006 0.748 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.595 0.372 0.732 1.00 0.00 H new ATOM 313 N GLU A 22 -2.160 3.070 -1.057 1.00 0.00 N ATOM 314 CA GLU A 22 -1.120 3.782 -1.790 1.00 0.00 C ATOM 315 C GLU A 22 -0.025 4.340 -0.879 1.00 0.00 C ATOM 316 O GLU A 22 1.155 4.266 -1.223 1.00 0.00 O ATOM 317 CB GLU A 22 -1.742 4.927 -2.588 1.00 0.00 C ATOM 318 CG GLU A 22 -2.550 4.349 -3.750 1.00 0.00 C ATOM 319 CD GLU A 22 -3.344 5.455 -4.434 1.00 0.00 C ATOM 320 OE1 GLU A 22 -3.450 6.524 -3.858 1.00 0.00 O ATOM 321 OE2 GLU A 22 -3.838 5.216 -5.525 1.00 0.00 O ATOM 0 H GLU A 22 -3.082 3.504 -1.106 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.652 3.058 -2.457 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.386 5.527 -1.945 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.962 5.589 -2.965 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.881 3.873 -4.467 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.227 3.577 -3.384 1.00 0.00 H new ATOM 328 N SER A 23 -0.390 4.879 0.288 1.00 0.00 N ATOM 329 CA SER A 23 0.622 5.404 1.205 1.00 0.00 C ATOM 330 C SER A 23 1.498 4.272 1.726 1.00 0.00 C ATOM 331 O SER A 23 2.726 4.355 1.706 1.00 0.00 O ATOM 332 CB SER A 23 -0.049 6.124 2.373 1.00 0.00 C ATOM 333 OG SER A 23 0.948 6.612 3.259 1.00 0.00 O ATOM 0 H SER A 23 -1.353 4.962 0.613 1.00 0.00 H new ATOM 0 HA SER A 23 1.248 6.114 0.665 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.659 6.948 2.005 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.718 5.443 2.899 1.00 0.00 H new ATOM 0 HG SER A 23 0.520 7.076 4.009 1.00 0.00 H new ATOM 339 N GLN A 24 0.842 3.206 2.164 1.00 0.00 N ATOM 340 CA GLN A 24 1.533 2.029 2.665 1.00 0.00 C ATOM 341 C GLN A 24 2.321 1.370 1.544 1.00 0.00 C ATOM 342 O GLN A 24 3.406 0.836 1.760 1.00 0.00 O ATOM 343 CB GLN A 24 0.528 1.048 3.275 1.00 0.00 C ATOM 344 CG GLN A 24 0.166 1.483 4.705 1.00 0.00 C ATOM 345 CD GLN A 24 -0.693 2.746 4.720 1.00 0.00 C ATOM 346 OE1 GLN A 24 -0.196 3.842 4.463 1.00 0.00 O ATOM 347 NE2 GLN A 24 -1.952 2.663 5.047 1.00 0.00 N ATOM 0 H GLN A 24 -0.175 3.134 2.182 1.00 0.00 H new ATOM 0 HA GLN A 24 2.233 2.331 3.445 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.371 1.007 2.660 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.951 0.043 3.288 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.369 0.675 5.205 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.080 1.660 5.272 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.365 1.755 5.260 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.524 3.506 5.090 1.00 0.00 H new ATOM 356 N ALA A 25 1.736 1.381 0.355 1.00 0.00 N ATOM 357 CA ALA A 25 2.348 0.748 -0.803 1.00 0.00 C ATOM 358 C ALA A 25 3.714 1.373 -1.030 1.00 0.00 C ATOM 359 O ALA A 25 4.698 0.689 -1.274 1.00 0.00 O ATOM 360 CB ALA A 25 1.484 1.008 -2.049 1.00 0.00 C ATOM 0 H ALA A 25 0.836 1.823 0.167 1.00 0.00 H new ATOM 0 HA ALA A 25 2.436 -0.325 -0.630 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.944 0.533 -2.916 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.488 0.594 -1.894 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.408 2.082 -2.221 1.00 0.00 H new ATOM 366 N GLU A 26 3.742 2.686 -0.925 1.00 0.00 N ATOM 367 CA GLU A 26 4.971 3.432 -1.108 1.00 0.00 C ATOM 368 C GLU A 26 5.980 3.012 -0.062 1.00 0.00 C ATOM 369 O GLU A 26 7.157 2.817 -0.358 1.00 0.00 O ATOM 370 CB GLU A 26 4.700 4.932 -0.988 1.00 0.00 C ATOM 371 CG GLU A 26 6.005 5.702 -1.205 1.00 0.00 C ATOM 372 CD GLU A 26 5.742 7.202 -1.148 1.00 0.00 C ATOM 373 OE1 GLU A 26 4.596 7.576 -0.952 1.00 0.00 O ATOM 374 OE2 GLU A 26 6.688 7.956 -1.301 1.00 0.00 O ATOM 0 H GLU A 26 2.926 3.260 -0.713 1.00 0.00 H new ATOM 0 HA GLU A 26 5.368 3.223 -2.101 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.957 5.239 -1.724 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.288 5.161 -0.005 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.732 5.423 -0.443 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.437 5.437 -2.170 1.00 0.00 H new ATOM 381 N LEU A 27 5.511 2.887 1.170 1.00 0.00 N ATOM 382 CA LEU A 27 6.380 2.496 2.271 1.00 0.00 C ATOM 383 C LEU A 27 6.906 1.069 2.119 1.00 0.00 C ATOM 384 O LEU A 27 8.054 0.797 2.440 1.00 0.00 O ATOM 385 CB LEU A 27 5.654 2.609 3.609 1.00 0.00 C ATOM 386 CG LEU A 27 6.625 2.234 4.734 1.00 0.00 C ATOM 387 CD1 LEU A 27 7.761 3.258 4.809 1.00 0.00 C ATOM 388 CD2 LEU A 27 5.875 2.193 6.069 1.00 0.00 C ATOM 0 H LEU A 27 4.539 3.049 1.433 1.00 0.00 H new ATOM 0 HA LEU A 27 7.226 3.183 2.247 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.285 3.624 3.753 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.787 1.949 3.624 1.00 0.00 H new ATOM 0 HG LEU A 27 7.048 1.251 4.527 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.446 2.983 5.611 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.300 3.274 3.861 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.347 4.247 5.008 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.567 1.926 6.867 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.444 3.173 6.275 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.079 1.451 6.016 1.00 0.00 H new ATOM 400 N TYR A 28 6.065 0.170 1.623 1.00 0.00 N ATOM 401 CA TYR A 28 6.477 -1.206 1.418 1.00 0.00 C ATOM 402 C TYR A 28 7.507 -1.197 0.315 1.00 0.00 C ATOM 403 O TYR A 28 8.517 -1.880 0.374 1.00 0.00 O ATOM 404 CB TYR A 28 5.278 -2.115 1.123 1.00 0.00 C ATOM 405 CG TYR A 28 5.741 -3.544 0.979 1.00 0.00 C ATOM 406 CD1 TYR A 28 5.984 -4.318 2.120 1.00 0.00 C ATOM 407 CD2 TYR A 28 5.920 -4.098 -0.294 1.00 0.00 C ATOM 408 CE1 TYR A 28 6.405 -5.646 1.988 1.00 0.00 C ATOM 409 CE2 TYR A 28 6.343 -5.425 -0.426 1.00 0.00 C ATOM 410 CZ TYR A 28 6.584 -6.200 0.715 1.00 0.00 C ATOM 411 OH TYR A 28 6.999 -7.510 0.585 1.00 0.00 O ATOM 0 H TYR A 28 5.101 0.370 1.358 1.00 0.00 H new ATOM 0 HA TYR A 28 6.920 -1.624 2.322 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.547 -2.040 1.928 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.781 -1.791 0.209 1.00 0.00 H new ATOM 0 HD1 TYR A 28 5.847 -3.890 3.102 1.00 0.00 H new ATOM 0 HD2 TYR A 28 5.732 -3.501 -1.174 1.00 0.00 H new ATOM 0 HE1 TYR A 28 6.592 -6.243 2.868 1.00 0.00 H new ATOM 0 HE2 TYR A 28 6.484 -5.852 -1.408 1.00 0.00 H new ATOM 0 HH TYR A 28 7.960 -7.531 0.397 1.00 0.00 H new ATOM 421 N GLU A 29 7.254 -0.365 -0.677 1.00 0.00 N ATOM 422 CA GLU A 29 8.193 -0.213 -1.762 1.00 0.00 C ATOM 423 C GLU A 29 9.491 0.316 -1.195 1.00 0.00 C ATOM 424 O GLU A 29 10.564 -0.099 -1.597 1.00 0.00 O ATOM 425 CB GLU A 29 7.632 0.734 -2.808 1.00 0.00 C ATOM 426 CG GLU A 29 6.499 0.005 -3.497 1.00 0.00 C ATOM 427 CD GLU A 29 5.680 0.966 -4.348 1.00 0.00 C ATOM 428 OE1 GLU A 29 5.865 2.163 -4.200 1.00 0.00 O ATOM 429 OE2 GLU A 29 4.879 0.492 -5.136 1.00 0.00 O ATOM 0 H GLU A 29 6.414 0.209 -0.751 1.00 0.00 H new ATOM 0 HA GLU A 29 8.372 -1.173 -2.246 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.274 1.654 -2.345 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.402 1.017 -3.526 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.900 -0.792 -4.123 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.858 -0.467 -2.753 1.00 0.00 H new ATOM 436 N LEU A 30 9.407 1.211 -0.221 1.00 0.00 N ATOM 437 CA LEU A 30 10.631 1.685 0.375 1.00 0.00 C ATOM 438 C LEU A 30 11.298 0.490 1.040 1.00 0.00 C ATOM 439 O LEU A 30 12.493 0.246 0.878 1.00 0.00 O ATOM 440 CB LEU A 30 10.345 2.780 1.409 1.00 0.00 C ATOM 441 CG LEU A 30 11.654 3.247 2.055 1.00 0.00 C ATOM 442 CD1 LEU A 30 12.577 3.844 0.990 1.00 0.00 C ATOM 443 CD2 LEU A 30 11.348 4.310 3.113 1.00 0.00 C ATOM 0 H LEU A 30 8.544 1.604 0.154 1.00 0.00 H new ATOM 0 HA LEU A 30 11.281 2.120 -0.384 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.846 3.622 0.930 1.00 0.00 H new ATOM 0 HB3 LEU A 30 9.667 2.401 2.174 1.00 0.00 H new ATOM 0 HG LEU A 30 12.147 2.394 2.521 1.00 0.00 H new ATOM 0 HD11 LEU A 30 13.505 4.174 1.456 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.798 3.089 0.236 1.00 0.00 H new ATOM 0 HD13 LEU A 30 12.086 4.695 0.518 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.278 4.643 3.574 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.851 5.159 2.643 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.696 3.886 3.877 1.00 0.00 H new ATOM 455 N LYS A 31 10.478 -0.260 1.778 1.00 0.00 N ATOM 456 CA LYS A 31 10.942 -1.459 2.471 1.00 0.00 C ATOM 457 C LYS A 31 11.713 -2.392 1.542 1.00 0.00 C ATOM 458 O LYS A 31 12.793 -2.870 1.892 1.00 0.00 O ATOM 459 CB LYS A 31 9.773 -2.207 3.125 1.00 0.00 C ATOM 460 CG LYS A 31 10.309 -3.420 3.895 1.00 0.00 C ATOM 461 CD LYS A 31 9.150 -4.198 4.532 1.00 0.00 C ATOM 462 CE LYS A 31 8.479 -3.360 5.625 1.00 0.00 C ATOM 463 NZ LYS A 31 9.473 -3.046 6.691 1.00 0.00 N ATOM 0 H LYS A 31 9.487 -0.056 1.910 1.00 0.00 H new ATOM 0 HA LYS A 31 11.625 -1.128 3.253 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.235 -1.543 3.801 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.063 -2.531 2.364 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.866 -4.071 3.221 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.004 -3.091 4.668 1.00 0.00 H new ATOM 0 HD2 LYS A 31 8.419 -4.463 3.768 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.520 -5.131 4.957 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.083 -2.438 5.199 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.635 -3.904 6.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.974 -2.821 7.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.091 -3.868 6.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.048 -2.230 6.400 1.00 0.00 H new ATOM 477 N ASN A 32 11.133 -2.684 0.371 1.00 0.00 N ATOM 478 CA ASN A 32 11.790 -3.619 -0.568 1.00 0.00 C ATOM 479 C ASN A 32 12.361 -2.934 -1.813 1.00 0.00 C ATOM 480 O ASN A 32 13.557 -3.051 -2.088 1.00 0.00 O ATOM 481 CB ASN A 32 10.803 -4.703 -0.999 1.00 0.00 C ATOM 482 CG ASN A 32 10.536 -5.651 0.164 1.00 0.00 C ATOM 483 OD1 ASN A 32 9.476 -6.409 0.144 1.00 0.00 O flip ATOM 484 ND2 ASN A 32 11.319 -5.710 1.112 1.00 0.00 N flip ATOM 0 H ASN A 32 10.241 -2.305 0.053 1.00 0.00 H new ATOM 0 HA ASN A 32 12.632 -4.053 -0.028 1.00 0.00 H new ATOM 0 HB2 ASN A 32 9.870 -4.247 -1.330 1.00 0.00 H new ATOM 0 HB3 ASN A 32 11.205 -5.257 -1.847 1.00 0.00 H new ATOM 0 HD21 ASN A 32 12.148 -5.116 1.126 1.00 0.00 H new ATOM 0 HD22 ASN A 32 11.139 -6.353 1.883 1.00 0.00 H new ATOM 491 N THR A 33 11.496 -2.237 -2.549 1.00 0.00 N ATOM 492 CA THR A 33 11.881 -1.517 -3.773 1.00 0.00 C ATOM 493 C THR A 33 11.970 -2.450 -4.983 1.00 0.00 C ATOM 494 O THR A 33 11.531 -2.091 -6.076 1.00 0.00 O ATOM 495 CB THR A 33 13.211 -0.778 -3.587 1.00 0.00 C ATOM 496 OG1 THR A 33 13.357 -0.404 -2.224 1.00 0.00 O ATOM 497 CG2 THR A 33 13.232 0.472 -4.468 1.00 0.00 C ATOM 0 H THR A 33 10.506 -2.153 -2.317 1.00 0.00 H new ATOM 0 HA THR A 33 11.095 -0.787 -3.966 1.00 0.00 H new ATOM 0 HB THR A 33 14.034 -1.433 -3.874 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.491 -0.113 -1.870 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.179 0.996 -4.334 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.122 0.182 -5.513 1.00 0.00 H new ATOM 0 HG23 THR A 33 12.410 1.130 -4.186 1.00 0.00 H new ATOM 505 N ASN A 34 12.529 -3.641 -4.797 1.00 0.00 N ATOM 506 CA ASN A 34 12.643 -4.589 -5.903 1.00 0.00 C ATOM 507 C ASN A 34 11.254 -4.945 -6.430 1.00 0.00 C ATOM 508 O ASN A 34 11.046 -5.059 -7.638 1.00 0.00 O ATOM 509 CB ASN A 34 13.389 -5.848 -5.452 1.00 0.00 C ATOM 510 CG ASN A 34 13.713 -6.723 -6.659 1.00 0.00 C ATOM 511 OD1 ASN A 34 13.975 -6.208 -7.746 1.00 0.00 O ATOM 512 ND2 ASN A 34 13.712 -8.022 -6.533 1.00 0.00 N ATOM 0 H ASN A 34 12.905 -3.971 -3.908 1.00 0.00 H new ATOM 0 HA ASN A 34 13.213 -4.126 -6.708 1.00 0.00 H new ATOM 0 HB2 ASN A 34 14.308 -5.571 -4.936 1.00 0.00 H new ATOM 0 HB3 ASN A 34 12.780 -6.406 -4.741 1.00 0.00 H new ATOM 0 HD21 ASN A 34 13.929 -8.612 -7.336 1.00 0.00 H new ATOM 0 HD22 ASN A 34 13.495 -8.447 -5.631 1.00 0.00 H new ATOM 519 N GLU A 35 10.303 -5.096 -5.512 1.00 0.00 N ATOM 520 CA GLU A 35 8.924 -5.413 -5.890 1.00 0.00 C ATOM 521 C GLU A 35 7.987 -4.303 -5.467 1.00 0.00 C ATOM 522 O GLU A 35 8.319 -3.504 -4.592 1.00 0.00 O ATOM 523 CB GLU A 35 8.434 -6.697 -5.219 1.00 0.00 C ATOM 524 CG GLU A 35 8.609 -6.602 -3.698 1.00 0.00 C ATOM 525 CD GLU A 35 9.919 -7.253 -3.279 1.00 0.00 C ATOM 526 OE1 GLU A 35 10.825 -7.279 -4.090 1.00 0.00 O ATOM 527 OE2 GLU A 35 9.995 -7.720 -2.155 1.00 0.00 O ATOM 0 H GLU A 35 10.457 -5.005 -4.508 1.00 0.00 H new ATOM 0 HA GLU A 35 8.922 -5.536 -6.973 1.00 0.00 H new ATOM 0 HB2 GLU A 35 7.385 -6.865 -5.462 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.991 -7.552 -5.603 1.00 0.00 H new ATOM 0 HG2 GLU A 35 8.598 -5.557 -3.388 1.00 0.00 H new ATOM 0 HG3 GLU A 35 7.774 -7.092 -3.197 1.00 0.00 H new ATOM 534 N LYS A 36 6.792 -4.277 -6.050 1.00 0.00 N ATOM 535 CA LYS A 36 5.832 -3.288 -5.665 1.00 0.00 C ATOM 536 C LYS A 36 4.856 -3.919 -4.710 1.00 0.00 C ATOM 537 O LYS A 36 4.403 -5.044 -4.919 1.00 0.00 O ATOM 538 CB LYS A 36 5.066 -2.759 -6.868 1.00 0.00 C ATOM 539 CG LYS A 36 6.011 -1.980 -7.784 1.00 0.00 C ATOM 540 CD LYS A 36 5.232 -1.452 -8.990 1.00 0.00 C ATOM 541 CE LYS A 36 6.175 -0.673 -9.909 1.00 0.00 C ATOM 542 NZ LYS A 36 5.414 -0.166 -11.086 1.00 0.00 N ATOM 0 H LYS A 36 6.483 -4.923 -6.776 1.00 0.00 H new ATOM 0 HA LYS A 36 6.358 -2.454 -5.200 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.615 -3.586 -7.415 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.252 -2.114 -6.537 1.00 0.00 H new ATOM 0 HG2 LYS A 36 6.463 -1.152 -7.238 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.825 -2.624 -8.117 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.780 -2.281 -9.535 1.00 0.00 H new ATOM 0 HD3 LYS A 36 4.418 -0.808 -8.657 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.624 0.159 -9.367 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.991 -1.315 -10.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.054 0.364 -11.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.006 -0.968 -11.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.650 0.461 -10.762 1.00 0.00 H new ATOM 556 N ALA A 37 4.549 -3.193 -3.663 1.00 0.00 N ATOM 557 CA ALA A 37 3.629 -3.682 -2.664 1.00 0.00 C ATOM 558 C ALA A 37 2.383 -4.200 -3.347 1.00 0.00 C ATOM 559 O ALA A 37 2.113 -3.852 -4.495 1.00 0.00 O ATOM 560 CB ALA A 37 3.259 -2.562 -1.692 1.00 0.00 C ATOM 0 H ALA A 37 4.922 -2.262 -3.480 1.00 0.00 H new ATOM 0 HA ALA A 37 4.103 -4.488 -2.103 1.00 0.00 H new ATOM 0 HB1 ALA A 37 2.565 -2.944 -0.944 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.159 -2.196 -1.198 1.00 0.00 H new ATOM 0 HB3 ALA A 37 2.789 -1.745 -2.240 1.00 0.00 H new ATOM 566 N SER A 38 1.621 -5.026 -2.658 1.00 0.00 N ATOM 567 CA SER A 38 0.411 -5.556 -3.243 1.00 0.00 C ATOM 568 C SER A 38 -0.618 -5.739 -2.149 1.00 0.00 C ATOM 569 O SER A 38 -0.295 -5.643 -0.965 1.00 0.00 O ATOM 570 CB SER A 38 0.675 -6.887 -3.936 1.00 0.00 C ATOM 571 OG SER A 38 0.983 -7.871 -2.962 1.00 0.00 O ATOM 0 H SER A 38 1.816 -5.340 -1.707 1.00 0.00 H new ATOM 0 HA SER A 38 0.042 -4.856 -3.993 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.200 -7.190 -4.511 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.501 -6.786 -4.641 1.00 0.00 H new ATOM 0 HG SER A 38 1.152 -8.729 -3.405 1.00 0.00 H new ATOM 577 N LEU A 39 -1.846 -6.004 -2.535 1.00 0.00 N ATOM 578 CA LEU A 39 -2.862 -6.194 -1.523 1.00 0.00 C ATOM 579 C LEU A 39 -2.460 -7.370 -0.656 1.00 0.00 C ATOM 580 O LEU A 39 -2.604 -7.334 0.551 1.00 0.00 O ATOM 581 CB LEU A 39 -4.258 -6.422 -2.120 1.00 0.00 C ATOM 582 CG LEU A 39 -4.781 -5.122 -2.755 1.00 0.00 C ATOM 583 CD1 LEU A 39 -6.101 -5.418 -3.483 1.00 0.00 C ATOM 584 CD2 LEU A 39 -4.989 -4.024 -1.676 1.00 0.00 C ATOM 0 H LEU A 39 -2.158 -6.091 -3.502 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.929 -5.282 -0.930 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.216 -7.211 -2.871 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -4.944 -6.758 -1.342 1.00 0.00 H new ATOM 0 HG LEU A 39 -4.046 -4.750 -3.468 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -6.480 -4.502 -3.937 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.929 -6.163 -4.260 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -6.832 -5.799 -2.770 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -5.359 -3.114 -2.149 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -5.714 -4.371 -0.939 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -4.040 -3.816 -1.181 1.00 0.00 H new ATOM 596 N SER A 40 -1.924 -8.406 -1.272 1.00 0.00 N ATOM 597 CA SER A 40 -1.481 -9.567 -0.514 1.00 0.00 C ATOM 598 C SER A 40 -0.316 -9.226 0.432 1.00 0.00 C ATOM 599 O SER A 40 -0.254 -9.735 1.551 1.00 0.00 O ATOM 600 CB SER A 40 -1.044 -10.673 -1.474 1.00 0.00 C ATOM 601 OG SER A 40 -2.171 -11.128 -2.210 1.00 0.00 O ATOM 0 H SER A 40 -1.785 -8.471 -2.280 1.00 0.00 H new ATOM 0 HA SER A 40 -2.321 -9.903 0.094 1.00 0.00 H new ATOM 0 HB2 SER A 40 -0.278 -10.299 -2.154 1.00 0.00 H new ATOM 0 HB3 SER A 40 -0.601 -11.499 -0.918 1.00 0.00 H new ATOM 0 HG SER A 40 -1.894 -11.836 -2.828 1.00 0.00 H new ATOM 607 N LYS A 41 0.632 -8.407 -0.040 1.00 0.00 N ATOM 608 CA LYS A 41 1.815 -8.067 0.768 1.00 0.00 C ATOM 609 C LYS A 41 1.539 -7.076 1.898 1.00 0.00 C ATOM 610 O LYS A 41 1.914 -7.313 3.046 1.00 0.00 O ATOM 611 CB LYS A 41 2.875 -7.471 -0.151 1.00 0.00 C ATOM 612 CG LYS A 41 3.368 -8.540 -1.124 1.00 0.00 C ATOM 613 CD LYS A 41 4.412 -7.933 -2.058 1.00 0.00 C ATOM 614 CE LYS A 41 4.877 -9.003 -3.045 1.00 0.00 C ATOM 615 NZ LYS A 41 5.894 -8.436 -3.977 1.00 0.00 N ATOM 0 H LYS A 41 0.607 -7.972 -0.962 1.00 0.00 H new ATOM 0 HA LYS A 41 2.145 -8.992 1.240 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.460 -6.627 -0.702 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.709 -7.089 0.438 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.799 -9.377 -0.574 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.532 -8.934 -1.702 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.989 -7.084 -2.595 1.00 0.00 H new ATOM 0 HD3 LYS A 41 5.259 -7.557 -1.483 1.00 0.00 H new ATOM 0 HE2 LYS A 41 5.301 -9.849 -2.503 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.025 -9.381 -3.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 5.622 -8.647 -4.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 5.948 -7.406 -3.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.823 -8.859 -3.777 1.00 0.00 H new ATOM 629 N LEU A 42 0.961 -5.940 1.552 1.00 0.00 N ATOM 630 CA LEU A 42 0.735 -4.898 2.520 1.00 0.00 C ATOM 631 C LEU A 42 -0.134 -5.435 3.598 1.00 0.00 C ATOM 632 O LEU A 42 -0.045 -5.043 4.761 1.00 0.00 O ATOM 633 CB LEU A 42 0.003 -3.705 1.906 1.00 0.00 C ATOM 634 CG LEU A 42 0.889 -2.952 0.926 1.00 0.00 C ATOM 635 CD1 LEU A 42 0.040 -1.874 0.257 1.00 0.00 C ATOM 636 CD2 LEU A 42 2.042 -2.291 1.677 1.00 0.00 C ATOM 0 H LEU A 42 0.642 -5.722 0.608 1.00 0.00 H new ATOM 0 HA LEU A 42 1.706 -4.572 2.893 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.895 -4.052 1.394 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.322 -3.030 2.697 1.00 0.00 H new ATOM 0 HG LEU A 42 1.297 -3.637 0.183 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.652 -1.317 -0.453 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.792 -2.341 -0.270 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.347 -1.193 1.015 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.675 -1.752 0.971 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.644 -1.593 2.413 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.632 -3.055 2.183 1.00 0.00 H new ATOM 648 N VAL A 43 -1.027 -6.292 3.184 1.00 0.00 N ATOM 649 CA VAL A 43 -1.956 -6.825 4.094 1.00 0.00 C ATOM 650 C VAL A 43 -1.381 -7.948 4.892 1.00 0.00 C ATOM 651 O VAL A 43 -1.768 -8.128 6.047 1.00 0.00 O ATOM 652 CB VAL A 43 -3.188 -7.222 3.352 1.00 0.00 C ATOM 653 CG1 VAL A 43 -3.146 -8.698 2.953 1.00 0.00 C ATOM 654 CG2 VAL A 43 -4.434 -6.921 4.195 1.00 0.00 C ATOM 0 H VAL A 43 -1.117 -6.624 2.224 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.220 -6.060 4.824 1.00 0.00 H new ATOM 0 HB VAL A 43 -3.236 -6.635 2.435 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.058 -8.955 2.414 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.283 -8.877 2.312 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.067 -9.315 3.848 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.327 -7.215 3.643 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.385 -7.480 5.129 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -4.477 -5.854 4.412 1.00 0.00 H new ATOM 664 N SER A 44 -0.415 -8.688 4.345 1.00 0.00 N ATOM 665 CA SER A 44 0.166 -9.701 5.167 1.00 0.00 C ATOM 666 C SER A 44 0.807 -8.929 6.297 1.00 0.00 C ATOM 667 O SER A 44 0.510 -9.125 7.476 1.00 0.00 O ATOM 668 CB SER A 44 1.201 -10.524 4.399 1.00 0.00 C ATOM 669 OG SER A 44 1.757 -11.505 5.264 1.00 0.00 O ATOM 0 H SER A 44 -0.050 -8.602 3.397 1.00 0.00 H new ATOM 0 HA SER A 44 -0.570 -10.424 5.517 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.735 -11.004 3.538 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.987 -9.874 4.015 1.00 0.00 H new ATOM 0 HG SER A 44 2.420 -12.035 4.774 1.00 0.00 H new ATOM 675 N SER A 45 1.578 -7.926 5.854 1.00 0.00 N ATOM 676 CA SER A 45 2.191 -6.884 6.703 1.00 0.00 C ATOM 677 C SER A 45 1.167 -6.194 7.637 1.00 0.00 C ATOM 678 O SER A 45 1.520 -5.251 8.342 1.00 0.00 O ATOM 679 CB SER A 45 2.868 -5.832 5.823 1.00 0.00 C ATOM 680 OG SER A 45 3.990 -6.416 5.175 1.00 0.00 O ATOM 0 H SER A 45 1.802 -7.810 4.866 1.00 0.00 H new ATOM 0 HA SER A 45 2.926 -7.380 7.337 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.163 -5.451 5.084 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.184 -4.983 6.429 1.00 0.00 H new ATOM 0 HG SER A 45 3.701 -6.843 4.342 1.00 0.00 H new ATOM 686 N GLY A 46 -0.106 -6.610 7.531 1.00 0.00 N ATOM 687 CA GLY A 46 -1.262 -6.015 8.192 1.00 0.00 C ATOM 688 C GLY A 46 -1.150 -4.518 8.474 1.00 0.00 C ATOM 689 O GLY A 46 -1.810 -4.007 9.378 1.00 0.00 O ATOM 0 H GLY A 46 -0.361 -7.410 6.952 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.143 -6.187 7.573 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.429 -6.535 9.135 1.00 0.00 H new ATOM 693 N ASN A 47 -0.382 -3.796 7.649 1.00 0.00 N ATOM 694 CA ASN A 47 -0.307 -2.353 7.800 1.00 0.00 C ATOM 695 C ASN A 47 -1.725 -1.881 7.569 1.00 0.00 C ATOM 696 O ASN A 47 -2.288 -1.066 8.298 1.00 0.00 O ATOM 697 CB ASN A 47 0.627 -1.757 6.737 1.00 0.00 C ATOM 698 CG ASN A 47 0.921 -0.300 7.072 1.00 0.00 C ATOM 699 OD1 ASN A 47 0.040 0.420 7.542 1.00 0.00 O ATOM 700 ND2 ASN A 47 2.117 0.177 6.866 1.00 0.00 N ATOM 0 H ASN A 47 0.180 -4.182 6.891 1.00 0.00 H new ATOM 0 HA ASN A 47 0.083 -2.053 8.772 1.00 0.00 H new ATOM 0 HB2 ASN A 47 1.556 -2.325 6.695 1.00 0.00 H new ATOM 0 HB3 ASN A 47 0.165 -1.828 5.752 1.00 0.00 H new ATOM 0 HD21 ASN A 47 2.325 1.149 7.094 1.00 0.00 H new ATOM 0 HD22 ASN A 47 2.845 -0.422 6.476 1.00 0.00 H new ATOM 707 N ILE A 48 -2.290 -2.509 6.549 1.00 0.00 N ATOM 708 CA ILE A 48 -3.659 -2.309 6.155 1.00 0.00 C ATOM 709 C ILE A 48 -4.382 -3.636 6.300 1.00 0.00 C ATOM 710 O ILE A 48 -3.852 -4.682 5.934 1.00 0.00 O ATOM 711 CB ILE A 48 -3.723 -1.832 4.706 1.00 0.00 C ATOM 712 CG1 ILE A 48 -2.847 -2.736 3.831 1.00 0.00 C ATOM 713 CG2 ILE A 48 -3.213 -0.400 4.615 1.00 0.00 C ATOM 714 CD1 ILE A 48 -3.148 -2.470 2.354 1.00 0.00 C ATOM 0 H ILE A 48 -1.793 -3.183 5.967 1.00 0.00 H new ATOM 0 HA ILE A 48 -4.128 -1.551 6.782 1.00 0.00 H new ATOM 0 HB ILE A 48 -4.756 -1.874 4.359 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -1.793 -2.548 4.037 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -3.037 -3.783 4.068 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -3.260 -0.062 3.580 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -3.832 0.247 5.236 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -2.181 -0.358 4.964 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -2.524 -3.114 1.734 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -4.199 -2.680 2.153 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -2.936 -1.426 2.122 1.00 0.00 H new ATOM 726 N SER A 49 -5.575 -3.607 6.857 1.00 0.00 N ATOM 727 CA SER A 49 -6.312 -4.841 7.038 1.00 0.00 C ATOM 728 C SER A 49 -6.981 -5.256 5.737 1.00 0.00 C ATOM 729 O SER A 49 -7.166 -4.448 4.846 1.00 0.00 O ATOM 730 CB SER A 49 -7.365 -4.668 8.131 1.00 0.00 C ATOM 731 OG SER A 49 -8.374 -3.778 7.676 1.00 0.00 O ATOM 0 H SER A 49 -6.047 -2.764 7.185 1.00 0.00 H new ATOM 0 HA SER A 49 -5.612 -5.621 7.337 1.00 0.00 H new ATOM 0 HB2 SER A 49 -7.803 -5.633 8.385 1.00 0.00 H new ATOM 0 HB3 SER A 49 -6.903 -4.279 9.038 1.00 0.00 H new ATOM 0 HG SER A 49 -9.052 -3.667 8.375 1.00 0.00 H new ATOM 737 N GLN A 50 -7.325 -6.528 5.644 1.00 0.00 N ATOM 738 CA GLN A 50 -7.974 -7.089 4.451 1.00 0.00 C ATOM 739 C GLN A 50 -9.298 -6.365 4.117 1.00 0.00 C ATOM 740 O GLN A 50 -9.866 -6.555 3.050 1.00 0.00 O ATOM 741 CB GLN A 50 -8.300 -8.538 4.711 1.00 0.00 C ATOM 742 CG GLN A 50 -8.571 -9.268 3.396 1.00 0.00 C ATOM 743 CD GLN A 50 -7.303 -9.303 2.547 1.00 0.00 C ATOM 744 OE1 GLN A 50 -6.246 -9.711 3.030 1.00 0.00 O ATOM 745 NE2 GLN A 50 -7.338 -8.908 1.306 1.00 0.00 N ATOM 0 H GLN A 50 -7.167 -7.208 6.387 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.286 -6.968 3.614 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -7.472 -9.015 5.235 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -9.172 -8.610 5.361 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -8.911 -10.284 3.598 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -9.370 -8.767 2.850 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -8.212 -8.570 0.903 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.492 -8.937 0.737 1.00 0.00 H new ATOM 754 N LYS A 51 -9.739 -5.492 5.007 1.00 0.00 N ATOM 755 CA LYS A 51 -10.933 -4.709 4.745 1.00 0.00 C ATOM 756 C LYS A 51 -10.455 -3.614 3.820 1.00 0.00 C ATOM 757 O LYS A 51 -11.053 -3.314 2.788 1.00 0.00 O ATOM 758 CB LYS A 51 -11.549 -4.179 6.055 1.00 0.00 C ATOM 759 CG LYS A 51 -11.093 -2.751 6.388 1.00 0.00 C ATOM 760 CD LYS A 51 -11.717 -2.302 7.712 1.00 0.00 C ATOM 761 CE LYS A 51 -13.218 -2.064 7.525 1.00 0.00 C ATOM 762 NZ LYS A 51 -13.796 -1.530 8.790 1.00 0.00 N ATOM 0 H LYS A 51 -9.294 -5.309 5.907 1.00 0.00 H new ATOM 0 HA LYS A 51 -11.738 -5.285 4.290 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -12.636 -4.200 5.975 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -11.277 -4.844 6.875 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -10.006 -2.713 6.457 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -11.385 -2.070 5.588 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -11.553 -3.060 8.477 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -11.235 -1.388 8.060 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -13.387 -1.361 6.710 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -13.714 -2.995 7.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -14.816 -1.368 8.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -13.646 -2.216 9.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -13.330 -0.633 9.033 1.00 0.00 H new ATOM 776 N GLN A 52 -9.308 -3.087 4.204 1.00 0.00 N ATOM 777 CA GLN A 52 -8.631 -2.089 3.437 1.00 0.00 C ATOM 778 C GLN A 52 -8.128 -2.730 2.151 1.00 0.00 C ATOM 779 O GLN A 52 -8.288 -2.167 1.071 1.00 0.00 O ATOM 780 CB GLN A 52 -7.463 -1.523 4.249 1.00 0.00 C ATOM 781 CG GLN A 52 -7.850 -0.179 4.875 1.00 0.00 C ATOM 782 CD GLN A 52 -7.008 0.071 6.125 1.00 0.00 C ATOM 783 OE1 GLN A 52 -6.200 1.098 6.177 1.00 0.00 O flip ATOM 784 NE2 GLN A 52 -7.091 -0.693 7.088 1.00 0.00 N flip ATOM 0 H GLN A 52 -8.826 -3.349 5.064 1.00 0.00 H new ATOM 0 HA GLN A 52 -9.308 -1.270 3.194 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.180 -2.228 5.031 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -6.593 -1.395 3.605 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -7.697 0.625 4.155 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -8.909 -0.179 5.133 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -7.720 -1.495 7.050 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.530 -0.524 7.923 1.00 0.00 H new ATOM 793 N ALA A 53 -7.480 -3.901 2.257 1.00 0.00 N ATOM 794 CA ALA A 53 -6.947 -4.538 1.054 1.00 0.00 C ATOM 795 C ALA A 53 -8.060 -4.927 0.096 1.00 0.00 C ATOM 796 O ALA A 53 -7.970 -4.695 -1.105 1.00 0.00 O ATOM 797 CB ALA A 53 -6.128 -5.769 1.420 1.00 0.00 C ATOM 0 H ALA A 53 -7.319 -4.406 3.129 1.00 0.00 H new ATOM 0 HA ALA A 53 -6.302 -3.814 0.556 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -5.739 -6.230 0.512 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.298 -5.476 2.062 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -6.760 -6.483 1.948 1.00 0.00 H new ATOM 803 N ASP A 54 -9.121 -5.492 0.638 1.00 0.00 N ATOM 804 CA ASP A 54 -10.257 -5.881 -0.199 1.00 0.00 C ATOM 805 C ASP A 54 -10.870 -4.669 -0.862 1.00 0.00 C ATOM 806 O ASP A 54 -11.407 -4.750 -1.967 1.00 0.00 O ATOM 807 CB ASP A 54 -11.328 -6.587 0.620 1.00 0.00 C ATOM 808 CG ASP A 54 -10.879 -7.994 0.994 1.00 0.00 C ATOM 809 OD1 ASP A 54 -9.918 -8.460 0.410 1.00 0.00 O ATOM 810 OD2 ASP A 54 -11.503 -8.584 1.859 1.00 0.00 O ATOM 0 H ASP A 54 -9.228 -5.692 1.632 1.00 0.00 H new ATOM 0 HA ASP A 54 -9.880 -6.565 -0.959 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -11.538 -6.015 1.524 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -12.256 -6.635 0.050 1.00 0.00 H new ATOM 815 N SER A 55 -10.756 -3.542 -0.195 1.00 0.00 N ATOM 816 CA SER A 55 -11.265 -2.309 -0.738 1.00 0.00 C ATOM 817 C SER A 55 -10.508 -1.927 -2.013 1.00 0.00 C ATOM 818 O SER A 55 -11.107 -1.411 -2.955 1.00 0.00 O ATOM 819 CB SER A 55 -11.217 -1.192 0.300 1.00 0.00 C ATOM 820 OG SER A 55 -11.729 -0.002 -0.284 1.00 0.00 O ATOM 0 H SER A 55 -10.316 -3.457 0.721 1.00 0.00 H new ATOM 0 HA SER A 55 -12.311 -2.458 -1.005 1.00 0.00 H new ATOM 0 HB2 SER A 55 -11.805 -1.466 1.176 1.00 0.00 H new ATOM 0 HB3 SER A 55 -10.193 -1.036 0.639 1.00 0.00 H new ATOM 0 HG SER A 55 -12.284 0.471 0.371 1.00 0.00 H new ATOM 826 N TYR A 56 -9.181 -2.139 -2.046 1.00 0.00 N ATOM 827 CA TYR A 56 -8.429 -1.749 -3.248 1.00 0.00 C ATOM 828 C TYR A 56 -8.708 -2.686 -4.411 1.00 0.00 C ATOM 829 O TYR A 56 -8.897 -2.246 -5.543 1.00 0.00 O ATOM 830 CB TYR A 56 -6.947 -1.649 -3.019 1.00 0.00 C ATOM 831 CG TYR A 56 -6.539 -0.400 -3.736 1.00 0.00 C ATOM 832 CD1 TYR A 56 -6.096 0.690 -3.010 1.00 0.00 C ATOM 833 CD2 TYR A 56 -6.661 -0.313 -5.122 1.00 0.00 C ATOM 834 CE1 TYR A 56 -5.759 1.879 -3.658 1.00 0.00 C ATOM 835 CE2 TYR A 56 -6.327 0.876 -5.776 1.00 0.00 C ATOM 836 CZ TYR A 56 -5.874 1.975 -5.044 1.00 0.00 C ATOM 837 OH TYR A 56 -5.541 3.148 -5.689 1.00 0.00 O ATOM 0 H TYR A 56 -8.631 -2.556 -1.295 1.00 0.00 H new ATOM 0 HA TYR A 56 -8.786 -0.750 -3.498 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -6.713 -1.591 -1.956 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -6.425 -2.521 -3.413 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -6.010 0.621 -1.936 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -7.013 -1.162 -5.689 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -5.409 2.725 -3.086 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -6.420 0.945 -6.850 1.00 0.00 H new ATOM 0 HH TYR A 56 -4.783 3.569 -5.232 1.00 0.00 H new ATOM 847 N LYS A 57 -8.797 -3.972 -4.118 1.00 0.00 N ATOM 848 CA LYS A 57 -9.141 -4.960 -5.141 1.00 0.00 C ATOM 849 C LYS A 57 -10.497 -4.554 -5.728 1.00 0.00 C ATOM 850 O LYS A 57 -10.797 -4.771 -6.892 1.00 0.00 O ATOM 851 CB LYS A 57 -9.267 -6.336 -4.498 1.00 0.00 C ATOM 852 CG LYS A 57 -9.533 -7.388 -5.576 1.00 0.00 C ATOM 853 CD LYS A 57 -9.629 -8.771 -4.928 1.00 0.00 C ATOM 854 CE LYS A 57 -9.897 -9.823 -6.007 1.00 0.00 C ATOM 855 NZ LYS A 57 -9.981 -11.171 -5.378 1.00 0.00 N ATOM 0 H LYS A 57 -8.638 -4.360 -3.188 1.00 0.00 H new ATOM 0 HA LYS A 57 -8.374 -4.999 -5.914 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -8.353 -6.580 -3.956 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -10.078 -6.335 -3.770 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -10.458 -7.157 -6.104 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -8.733 -7.376 -6.316 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -8.703 -9.003 -4.401 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -10.429 -8.783 -4.187 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -10.826 -9.595 -6.529 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -9.101 -9.806 -6.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -10.163 -11.886 -6.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -9.083 -11.387 -4.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -10.755 -11.182 -4.684 1.00 0.00 H new ATOM 869 N ALA A 58 -11.250 -3.902 -4.862 1.00 0.00 N ATOM 870 CA ALA A 58 -12.539 -3.344 -5.219 1.00 0.00 C ATOM 871 C ALA A 58 -12.347 -2.201 -6.228 1.00 0.00 C ATOM 872 O ALA A 58 -13.098 -2.091 -7.193 1.00 0.00 O ATOM 873 CB ALA A 58 -13.276 -2.860 -3.972 1.00 0.00 C ATOM 0 H ALA A 58 -10.984 -3.745 -3.890 1.00 0.00 H new ATOM 0 HA ALA A 58 -13.149 -4.118 -5.685 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -14.242 -2.444 -4.259 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -13.429 -3.698 -3.292 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -12.684 -2.092 -3.474 1.00 0.00 H new ATOM 879 N TYR A 59 -11.300 -1.381 -6.024 1.00 0.00 N ATOM 880 CA TYR A 59 -10.969 -0.286 -6.948 1.00 0.00 C ATOM 881 C TYR A 59 -10.525 -0.837 -8.305 1.00 0.00 C ATOM 882 O TYR A 59 -11.005 -0.408 -9.353 1.00 0.00 O ATOM 883 CB TYR A 59 -9.858 0.580 -6.363 1.00 0.00 C ATOM 884 CG TYR A 59 -9.533 1.696 -7.328 1.00 0.00 C ATOM 885 CD1 TYR A 59 -10.358 2.824 -7.397 1.00 0.00 C ATOM 886 CD2 TYR A 59 -8.409 1.599 -8.157 1.00 0.00 C ATOM 887 CE1 TYR A 59 -10.058 3.858 -8.293 1.00 0.00 C ATOM 888 CE2 TYR A 59 -8.108 2.632 -9.052 1.00 0.00 C ATOM 889 CZ TYR A 59 -8.933 3.761 -9.122 1.00 0.00 C ATOM 890 OH TYR A 59 -8.638 4.779 -10.004 1.00 0.00 O ATOM 0 H TYR A 59 -10.669 -1.458 -5.226 1.00 0.00 H new ATOM 0 HA TYR A 59 -11.864 0.320 -7.089 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -10.170 0.993 -5.404 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -8.970 -0.024 -6.176 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -11.226 2.897 -6.759 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -7.774 0.727 -8.106 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -10.694 4.730 -8.345 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -7.239 2.558 -9.689 1.00 0.00 H new ATOM 0 HH TYR A 59 -7.825 4.554 -10.503 1.00 0.00 H new ATOM 1046 N VAL A 70 -1.310 -1.732 -6.778 1.00 0.00 N ATOM 1047 CA VAL A 70 0.052 -1.187 -6.817 1.00 0.00 C ATOM 1048 C VAL A 70 0.801 -1.838 -7.962 1.00 0.00 C ATOM 1049 O VAL A 70 0.896 -1.271 -9.050 1.00 0.00 O ATOM 1050 CB VAL A 70 0.834 -1.329 -5.497 1.00 0.00 C ATOM 1051 CG1 VAL A 70 1.245 0.071 -5.015 1.00 0.00 C ATOM 1052 CG2 VAL A 70 -0.007 -1.998 -4.414 1.00 0.00 C ATOM 0 HA VAL A 70 -0.037 -0.112 -6.971 1.00 0.00 H new ATOM 0 HB VAL A 70 1.708 -1.953 -5.681 1.00 0.00 H new ATOM 0 HG11 VAL A 70 1.800 -0.014 -4.081 1.00 0.00 H new ATOM 0 HG12 VAL A 70 1.874 0.545 -5.769 1.00 0.00 H new ATOM 0 HG13 VAL A 70 0.353 0.677 -4.853 1.00 0.00 H new ATOM 0 HG21 VAL A 70 0.578 -2.081 -3.498 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -0.897 -1.399 -4.223 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -0.303 -2.993 -4.746 1.00 0.00 H new ATOM 1062 N ALA A 71 1.299 -3.039 -7.736 1.00 0.00 N ATOM 1063 CA ALA A 71 1.985 -3.751 -8.771 1.00 0.00 C ATOM 1064 C ALA A 71 1.027 -4.065 -9.935 1.00 0.00 C ATOM 1065 O ALA A 71 1.480 -4.405 -11.028 1.00 0.00 O ATOM 1066 CB ALA A 71 2.568 -5.052 -8.216 1.00 0.00 C ATOM 0 H ALA A 71 1.236 -3.532 -6.845 1.00 0.00 H new ATOM 0 HA ALA A 71 2.796 -3.124 -9.142 1.00 0.00 H new ATOM 0 HB1 ALA A 71 3.088 -5.586 -9.011 1.00 0.00 H new ATOM 0 HB2 ALA A 71 3.270 -4.823 -7.414 1.00 0.00 H new ATOM 0 HB3 ALA A 71 1.763 -5.675 -7.827 1.00 0.00 H new