USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=14 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 38 SER OG : rot 120:sc= -1.37 USER MOD Set 1.2: A 40 SER OG : rot 180:sc= 0.595 USER MOD Set 2.1: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 23 SER OG : rot 78:sc= 0.322 USER MOD Single : A 24 GLN : amide:sc= -2.53 K(o=-2.5,f=-9.1!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -1.26 K(o=-1.3,f=-1.8!) USER MOD Single : A 33 THR OG1 : rot -19:sc= 0.0498 USER MOD Single : A 34 ASN : amide:sc= -0.0302 K(o=-0.03,f=-2!) USER MOD Single : A 36 LYS NZ :NH3+ 138:sc= 0.256 (180deg=-0.399) USER MOD Single : A 41 LYS NZ :NH3+ -178:sc= 0.384 (180deg=0.383) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 96:sc= 1.22 USER MOD Single : A 47 ASN : amide:sc= -0.5 K(o=-0.5,f=-2.4!) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -1.97! C(o=-2!,f=-9.6!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN :FLIP amide:sc= -1.84 F(o=-4.1!,f=-1.8) USER MOD Single : A 55 SER OG : rot 77:sc= 0.11 USER MOD Single : A 56 TYR OH : rot 17:sc= 0.187 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 -13.044 6.175 -1.339 1.00 0.00 N ATOM 208 CA ALA A 15 -12.020 7.112 -1.777 1.00 0.00 C ATOM 209 C ALA A 15 -10.890 7.153 -0.768 1.00 0.00 C ATOM 210 O ALA A 15 -9.707 7.193 -1.113 1.00 0.00 O ATOM 211 CB ALA A 15 -12.612 8.509 -1.969 1.00 0.00 C ATOM 0 HA ALA A 15 -11.627 6.774 -2.736 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.830 9.194 -2.296 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -13.399 8.470 -2.722 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.030 8.860 -1.025 1.00 0.00 H new ATOM 217 N ALA A 16 -11.282 7.142 0.492 1.00 0.00 N ATOM 218 CA ALA A 16 -10.335 7.181 1.582 1.00 0.00 C ATOM 219 C ALA A 16 -9.442 5.960 1.537 1.00 0.00 C ATOM 220 O ALA A 16 -8.249 6.036 1.836 1.00 0.00 O ATOM 221 CB ALA A 16 -11.070 7.236 2.922 1.00 0.00 C ATOM 0 H ALA A 16 -12.259 7.106 0.784 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.722 8.076 1.479 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -10.344 7.265 3.734 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -11.692 8.130 2.959 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.699 6.352 3.029 1.00 0.00 H new ATOM 227 N VAL A 17 -10.029 4.825 1.186 1.00 0.00 N ATOM 228 CA VAL A 17 -9.242 3.593 1.144 1.00 0.00 C ATOM 229 C VAL A 17 -8.211 3.644 0.020 1.00 0.00 C ATOM 230 O VAL A 17 -7.185 2.967 0.064 1.00 0.00 O ATOM 231 CB VAL A 17 -10.124 2.331 1.030 1.00 0.00 C ATOM 232 CG1 VAL A 17 -10.614 2.082 -0.424 1.00 0.00 C ATOM 233 CG2 VAL A 17 -9.319 1.115 1.551 1.00 0.00 C ATOM 0 H VAL A 17 -11.012 4.727 0.934 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.714 3.522 2.095 1.00 0.00 H new ATOM 0 HB VAL A 17 -11.018 2.479 1.635 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -11.230 1.183 -0.451 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -11.202 2.936 -0.761 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -9.754 1.952 -1.081 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -9.930 0.215 1.477 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -8.417 0.992 0.951 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -9.043 1.281 2.592 1.00 0.00 H new ATOM 243 N VAL A 18 -8.489 4.430 -1.003 1.00 0.00 N ATOM 244 CA VAL A 18 -7.556 4.531 -2.106 1.00 0.00 C ATOM 245 C VAL A 18 -6.245 5.127 -1.600 1.00 0.00 C ATOM 246 O VAL A 18 -5.151 4.659 -1.927 1.00 0.00 O ATOM 247 CB VAL A 18 -8.128 5.405 -3.226 1.00 0.00 C ATOM 248 CG1 VAL A 18 -7.044 5.675 -4.270 1.00 0.00 C ATOM 249 CG2 VAL A 18 -9.303 4.681 -3.886 1.00 0.00 C ATOM 0 H VAL A 18 -9.333 4.995 -1.093 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.378 3.535 -2.510 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.471 6.351 -2.808 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.453 6.297 -5.066 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.207 6.191 -3.800 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.699 4.730 -4.689 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.711 5.302 -4.683 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.959 3.734 -4.303 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.077 4.490 -3.142 1.00 0.00 H new ATOM 259 N LYS A 19 -6.388 6.182 -0.807 1.00 0.00 N ATOM 260 CA LYS A 19 -5.249 6.901 -0.244 1.00 0.00 C ATOM 261 C LYS A 19 -4.403 6.069 0.729 1.00 0.00 C ATOM 262 O LYS A 19 -3.181 6.216 0.749 1.00 0.00 O ATOM 263 CB LYS A 19 -5.743 8.164 0.469 1.00 0.00 C ATOM 264 CG LYS A 19 -4.551 9.058 0.841 1.00 0.00 C ATOM 265 CD LYS A 19 -4.105 8.782 2.283 1.00 0.00 C ATOM 266 CE LYS A 19 -3.042 9.803 2.688 1.00 0.00 C ATOM 267 NZ LYS A 19 -2.620 9.549 4.095 1.00 0.00 N ATOM 0 H LYS A 19 -7.294 6.563 -0.536 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.600 7.149 -1.084 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.430 8.711 -0.177 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.298 7.891 1.367 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.723 8.875 0.156 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.827 10.107 0.733 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.959 8.842 2.958 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.705 7.771 2.365 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.183 9.733 2.021 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.438 10.814 2.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.897 10.243 4.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.443 9.637 4.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.226 8.590 4.171 1.00 0.00 H new ATOM 281 N VAL A 20 -5.028 5.247 1.577 1.00 0.00 N ATOM 282 CA VAL A 20 -4.258 4.494 2.565 1.00 0.00 C ATOM 283 C VAL A 20 -3.402 3.396 1.949 1.00 0.00 C ATOM 284 O VAL A 20 -2.234 3.251 2.298 1.00 0.00 O ATOM 285 CB VAL A 20 -5.211 3.902 3.594 1.00 0.00 C ATOM 286 CG1 VAL A 20 -5.950 5.036 4.310 1.00 0.00 C ATOM 287 CG2 VAL A 20 -6.234 2.988 2.905 1.00 0.00 C ATOM 0 H VAL A 20 -6.036 5.090 1.600 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.566 5.191 3.039 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.638 3.317 4.314 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.634 4.616 5.048 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.228 5.682 4.810 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.515 5.619 3.582 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.910 2.571 3.651 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.807 3.565 2.179 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.713 2.178 2.395 1.00 0.00 H new ATOM 297 N VAL A 21 -3.963 2.631 1.036 1.00 0.00 N ATOM 298 CA VAL A 21 -3.205 1.554 0.416 1.00 0.00 C ATOM 299 C VAL A 21 -1.987 2.107 -0.290 1.00 0.00 C ATOM 300 O VAL A 21 -0.910 1.534 -0.205 1.00 0.00 O ATOM 301 CB VAL A 21 -4.075 0.791 -0.565 1.00 0.00 C ATOM 302 CG1 VAL A 21 -3.215 -0.176 -1.391 1.00 0.00 C ATOM 303 CG2 VAL A 21 -5.149 0.006 0.207 1.00 0.00 C ATOM 0 H VAL A 21 -4.924 2.728 0.708 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.876 0.869 1.198 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.557 1.497 -1.241 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.849 -0.719 -2.092 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.463 0.387 -1.943 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.722 -0.884 -0.725 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.775 -0.543 -0.497 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.668 -0.696 0.888 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.767 0.699 0.778 1.00 0.00 H new ATOM 313 N GLU A 22 -2.156 3.215 -0.989 1.00 0.00 N ATOM 314 CA GLU A 22 -1.045 3.825 -1.697 1.00 0.00 C ATOM 315 C GLU A 22 0.062 4.269 -0.733 1.00 0.00 C ATOM 316 O GLU A 22 1.246 4.132 -1.047 1.00 0.00 O ATOM 317 CB GLU A 22 -1.539 5.036 -2.492 1.00 0.00 C ATOM 318 CG GLU A 22 -2.401 4.559 -3.663 1.00 0.00 C ATOM 319 CD GLU A 22 -3.041 5.756 -4.358 1.00 0.00 C ATOM 320 OE1 GLU A 22 -2.987 6.839 -3.800 1.00 0.00 O ATOM 321 OE2 GLU A 22 -3.575 5.572 -5.440 1.00 0.00 O ATOM 0 H GLU A 22 -3.044 3.708 -1.081 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.630 3.077 -2.373 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.117 5.697 -1.846 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.691 5.613 -2.862 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.790 4.000 -4.372 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.174 3.880 -3.304 1.00 0.00 H new ATOM 328 N SER A 23 -0.307 4.793 0.443 1.00 0.00 N ATOM 329 CA SER A 23 0.705 5.229 1.411 1.00 0.00 C ATOM 330 C SER A 23 1.533 4.048 1.925 1.00 0.00 C ATOM 331 O SER A 23 2.763 4.090 1.909 1.00 0.00 O ATOM 332 CB SER A 23 0.031 5.927 2.591 1.00 0.00 C ATOM 333 OG SER A 23 -0.600 7.118 2.136 1.00 0.00 O ATOM 0 H SER A 23 -1.274 4.923 0.742 1.00 0.00 H new ATOM 0 HA SER A 23 1.375 5.923 0.903 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.704 5.265 3.048 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.769 6.163 3.358 1.00 0.00 H new ATOM 0 HG SER A 23 -1.445 6.892 1.693 1.00 0.00 H new ATOM 339 N GLN A 24 0.850 2.982 2.344 1.00 0.00 N ATOM 340 CA GLN A 24 1.550 1.786 2.814 1.00 0.00 C ATOM 341 C GLN A 24 2.274 1.122 1.658 1.00 0.00 C ATOM 342 O GLN A 24 3.361 0.588 1.818 1.00 0.00 O ATOM 343 CB GLN A 24 0.624 0.782 3.518 1.00 0.00 C ATOM 344 CG GLN A 24 0.260 1.302 4.917 1.00 0.00 C ATOM 345 CD GLN A 24 -0.898 2.286 4.854 1.00 0.00 C ATOM 346 OE1 GLN A 24 -1.956 1.958 4.322 1.00 0.00 O ATOM 347 NE2 GLN A 24 -0.762 3.478 5.367 1.00 0.00 N ATOM 0 H GLN A 24 -0.168 2.921 2.368 1.00 0.00 H new ATOM 0 HA GLN A 24 2.272 2.114 3.562 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.281 0.633 2.929 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.116 -0.187 3.597 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.006 0.464 5.561 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.128 1.786 5.365 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.118 3.746 5.808 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -1.536 4.142 5.327 1.00 0.00 H new ATOM 356 N ALA A 25 1.636 1.149 0.502 1.00 0.00 N ATOM 357 CA ALA A 25 2.193 0.542 -0.698 1.00 0.00 C ATOM 358 C ALA A 25 3.512 1.191 -1.049 1.00 0.00 C ATOM 359 O ALA A 25 4.452 0.512 -1.441 1.00 0.00 O ATOM 360 CB ALA A 25 1.234 0.713 -1.871 1.00 0.00 C ATOM 0 H ALA A 25 0.725 1.588 0.366 1.00 0.00 H new ATOM 0 HA ALA A 25 2.347 -0.519 -0.502 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.663 0.254 -2.762 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.284 0.232 -1.637 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.068 1.775 -2.054 1.00 0.00 H new ATOM 366 N GLU A 26 3.569 2.504 -0.881 1.00 0.00 N ATOM 367 CA GLU A 26 4.778 3.266 -1.151 1.00 0.00 C ATOM 368 C GLU A 26 5.854 2.928 -0.127 1.00 0.00 C ATOM 369 O GLU A 26 7.032 2.805 -0.449 1.00 0.00 O ATOM 370 CB GLU A 26 4.455 4.764 -1.084 1.00 0.00 C ATOM 371 CG GLU A 26 5.708 5.589 -1.383 1.00 0.00 C ATOM 372 CD GLU A 26 6.168 5.338 -2.816 1.00 0.00 C ATOM 373 OE1 GLU A 26 5.365 4.860 -3.598 1.00 0.00 O ATOM 374 OE2 GLU A 26 7.317 5.629 -3.107 1.00 0.00 O ATOM 0 H GLU A 26 2.784 3.068 -0.556 1.00 0.00 H new ATOM 0 HA GLU A 26 5.148 3.012 -2.144 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.671 5.007 -1.802 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.072 5.017 -0.095 1.00 0.00 H new ATOM 0 HG2 GLU A 26 5.498 6.649 -1.240 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.503 5.324 -0.686 1.00 0.00 H new ATOM 381 N LEU A 27 5.429 2.807 1.122 1.00 0.00 N ATOM 382 CA LEU A 27 6.337 2.496 2.222 1.00 0.00 C ATOM 383 C LEU A 27 6.854 1.055 2.184 1.00 0.00 C ATOM 384 O LEU A 27 8.011 0.793 2.492 1.00 0.00 O ATOM 385 CB LEU A 27 5.648 2.731 3.565 1.00 0.00 C ATOM 386 CG LEU A 27 6.635 2.430 4.700 1.00 0.00 C ATOM 387 CD1 LEU A 27 7.809 3.411 4.649 1.00 0.00 C ATOM 388 CD2 LEU A 27 5.918 2.554 6.048 1.00 0.00 C ATOM 0 H LEU A 27 4.455 2.920 1.403 1.00 0.00 H new ATOM 0 HA LEU A 27 7.191 3.163 2.105 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.301 3.762 3.633 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.769 2.092 3.653 1.00 0.00 H new ATOM 0 HG LEU A 27 7.016 1.416 4.582 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.504 3.189 5.459 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.323 3.314 3.693 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.437 4.430 4.759 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.620 2.340 6.854 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.531 3.567 6.163 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.092 1.844 6.088 1.00 0.00 H new ATOM 400 N TYR A 28 5.982 0.132 1.810 1.00 0.00 N ATOM 401 CA TYR A 28 6.351 -1.262 1.733 1.00 0.00 C ATOM 402 C TYR A 28 7.378 -1.408 0.659 1.00 0.00 C ATOM 403 O TYR A 28 8.426 -2.015 0.859 1.00 0.00 O ATOM 404 CB TYR A 28 5.148 -2.165 1.481 1.00 0.00 C ATOM 405 CG TYR A 28 5.611 -3.601 1.435 1.00 0.00 C ATOM 406 CD1 TYR A 28 5.824 -4.301 2.629 1.00 0.00 C ATOM 407 CD2 TYR A 28 5.834 -4.231 0.207 1.00 0.00 C ATOM 408 CE1 TYR A 28 6.258 -5.631 2.594 1.00 0.00 C ATOM 409 CE2 TYR A 28 6.269 -5.561 0.172 1.00 0.00 C ATOM 410 CZ TYR A 28 6.480 -6.261 1.365 1.00 0.00 C ATOM 411 OH TYR A 28 6.908 -7.573 1.329 1.00 0.00 O ATOM 0 H TYR A 28 5.014 0.329 1.556 1.00 0.00 H new ATOM 0 HA TYR A 28 6.762 -1.580 2.691 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.407 -2.034 2.270 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.665 -1.895 0.542 1.00 0.00 H new ATOM 0 HD1 TYR A 28 5.653 -3.814 3.578 1.00 0.00 H new ATOM 0 HD2 TYR A 28 5.671 -3.692 -0.714 1.00 0.00 H new ATOM 0 HE1 TYR A 28 6.421 -6.171 3.515 1.00 0.00 H new ATOM 0 HE2 TYR A 28 6.442 -6.047 -0.777 1.00 0.00 H new ATOM 0 HH TYR A 28 7.012 -7.858 0.397 1.00 0.00 H new ATOM 421 N GLU A 29 7.110 -0.793 -0.483 1.00 0.00 N ATOM 422 CA GLU A 29 8.087 -0.833 -1.527 1.00 0.00 C ATOM 423 C GLU A 29 9.254 0.055 -1.139 1.00 0.00 C ATOM 424 O GLU A 29 10.351 -0.138 -1.610 1.00 0.00 O ATOM 425 CB GLU A 29 7.513 -0.421 -2.878 1.00 0.00 C ATOM 426 CG GLU A 29 6.960 1.000 -2.824 1.00 0.00 C ATOM 427 CD GLU A 29 8.086 2.019 -3.007 1.00 0.00 C ATOM 428 OE1 GLU A 29 9.170 1.618 -3.392 1.00 0.00 O ATOM 429 OE2 GLU A 29 7.843 3.189 -2.771 1.00 0.00 O ATOM 0 H GLU A 29 6.253 -0.281 -0.694 1.00 0.00 H new ATOM 0 HA GLU A 29 8.425 -1.863 -1.643 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.288 -0.485 -3.642 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.722 -1.113 -3.168 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.209 1.135 -3.603 1.00 0.00 H new ATOM 0 HG3 GLU A 29 6.462 1.167 -1.869 1.00 0.00 H new ATOM 436 N LEU A 30 9.055 1.034 -0.261 1.00 0.00 N ATOM 437 CA LEU A 30 10.206 1.826 0.115 1.00 0.00 C ATOM 438 C LEU A 30 11.167 0.870 0.792 1.00 0.00 C ATOM 439 O LEU A 30 12.348 0.781 0.453 1.00 0.00 O ATOM 440 CB LEU A 30 9.819 2.964 1.069 1.00 0.00 C ATOM 441 CG LEU A 30 11.073 3.748 1.479 1.00 0.00 C ATOM 442 CD1 LEU A 30 11.722 4.382 0.245 1.00 0.00 C ATOM 443 CD2 LEU A 30 10.683 4.851 2.468 1.00 0.00 C ATOM 0 H LEU A 30 8.167 1.283 0.175 1.00 0.00 H new ATOM 0 HA LEU A 30 10.653 2.298 -0.760 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.105 3.630 0.585 1.00 0.00 H new ATOM 0 HB3 LEU A 30 9.327 2.558 1.953 1.00 0.00 H new ATOM 0 HG LEU A 30 11.783 3.066 1.947 1.00 0.00 H new ATOM 0 HD11 LEU A 30 12.611 4.936 0.546 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.003 3.600 -0.460 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.014 5.061 -0.230 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.573 5.409 2.760 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.970 5.527 1.997 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.229 4.403 3.352 1.00 0.00 H new ATOM 455 N LYS A 31 10.598 0.110 1.721 1.00 0.00 N ATOM 456 CA LYS A 31 11.328 -0.922 2.443 1.00 0.00 C ATOM 457 C LYS A 31 12.066 -1.833 1.474 1.00 0.00 C ATOM 458 O LYS A 31 13.243 -2.140 1.665 1.00 0.00 O ATOM 459 CB LYS A 31 10.384 -1.744 3.322 1.00 0.00 C ATOM 460 CG LYS A 31 11.186 -2.803 4.082 1.00 0.00 C ATOM 461 CD LYS A 31 10.244 -3.608 4.978 1.00 0.00 C ATOM 462 CE LYS A 31 11.041 -4.673 5.734 1.00 0.00 C ATOM 463 NZ LYS A 31 10.121 -5.449 6.613 1.00 0.00 N ATOM 0 H LYS A 31 9.619 0.193 1.994 1.00 0.00 H new ATOM 0 HA LYS A 31 12.058 -0.430 3.086 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.865 -1.092 4.025 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.621 -2.222 2.707 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.692 -3.465 3.380 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.960 -2.326 4.684 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.742 -2.946 5.683 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.467 -4.080 4.376 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.537 -5.340 5.029 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.822 -4.203 6.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.661 -6.173 7.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.667 -4.807 7.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.391 -5.909 6.032 1.00 0.00 H new ATOM 477 N ASN A 32 11.344 -2.293 0.443 1.00 0.00 N ATOM 478 CA ASN A 32 11.950 -3.218 -0.539 1.00 0.00 C ATOM 479 C ASN A 32 12.617 -2.470 -1.691 1.00 0.00 C ATOM 480 O ASN A 32 13.840 -2.491 -1.828 1.00 0.00 O ATOM 481 CB ASN A 32 10.873 -4.150 -1.095 1.00 0.00 C ATOM 482 CG ASN A 32 10.156 -4.850 0.052 1.00 0.00 C ATOM 483 OD1 ASN A 32 8.948 -4.694 0.215 1.00 0.00 O ATOM 484 ND2 ASN A 32 10.833 -5.618 0.861 1.00 0.00 N ATOM 0 H ASN A 32 10.369 -2.052 0.265 1.00 0.00 H new ATOM 0 HA ASN A 32 12.719 -3.793 -0.023 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.158 -3.581 -1.690 1.00 0.00 H new ATOM 0 HB3 ASN A 32 11.324 -4.888 -1.758 1.00 0.00 H new ATOM 0 HD21 ASN A 32 10.360 -6.091 1.631 1.00 0.00 H new ATOM 0 HD22 ASN A 32 11.836 -5.746 0.723 1.00 0.00 H new ATOM 491 N THR A 33 11.790 -1.803 -2.484 1.00 0.00 N ATOM 492 CA THR A 33 12.226 -0.994 -3.625 1.00 0.00 C ATOM 493 C THR A 33 12.497 -1.841 -4.862 1.00 0.00 C ATOM 494 O THR A 33 12.227 -1.408 -5.982 1.00 0.00 O ATOM 495 CB THR A 33 13.472 -0.171 -3.278 1.00 0.00 C ATOM 496 OG1 THR A 33 13.332 0.370 -1.971 1.00 0.00 O ATOM 497 CG2 THR A 33 13.638 0.968 -4.288 1.00 0.00 C ATOM 0 H THR A 33 10.778 -1.806 -2.354 1.00 0.00 H new ATOM 0 HA THR A 33 11.404 -0.316 -3.854 1.00 0.00 H new ATOM 0 HB THR A 33 14.351 -0.814 -3.315 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.386 0.363 -1.714 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.525 1.550 -4.037 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.748 0.553 -5.290 1.00 0.00 H new ATOM 0 HG23 THR A 33 12.760 1.613 -4.257 1.00 0.00 H new ATOM 505 N ASN A 34 13.028 -3.043 -4.674 1.00 0.00 N ATOM 506 CA ASN A 34 13.309 -3.895 -5.816 1.00 0.00 C ATOM 507 C ASN A 34 12.013 -4.206 -6.555 1.00 0.00 C ATOM 508 O ASN A 34 11.976 -4.219 -7.786 1.00 0.00 O ATOM 509 CB ASN A 34 13.966 -5.192 -5.345 1.00 0.00 C ATOM 510 CG ASN A 34 15.389 -4.909 -4.873 1.00 0.00 C ATOM 511 OD1 ASN A 34 15.976 -3.893 -5.248 1.00 0.00 O ATOM 512 ND2 ASN A 34 15.979 -5.744 -4.064 1.00 0.00 N ATOM 0 H ASN A 34 13.267 -3.440 -3.765 1.00 0.00 H new ATOM 0 HA ASN A 34 13.990 -3.378 -6.492 1.00 0.00 H new ATOM 0 HB2 ASN A 34 13.385 -5.631 -4.534 1.00 0.00 H new ATOM 0 HB3 ASN A 34 13.980 -5.919 -6.157 1.00 0.00 H new ATOM 0 HD21 ASN A 34 16.928 -5.556 -3.741 1.00 0.00 H new ATOM 0 HD22 ASN A 34 15.492 -6.585 -3.754 1.00 0.00 H new ATOM 519 N GLU A 35 10.953 -4.466 -5.793 1.00 0.00 N ATOM 520 CA GLU A 35 9.655 -4.790 -6.380 1.00 0.00 C ATOM 521 C GLU A 35 8.646 -3.699 -6.032 1.00 0.00 C ATOM 522 O GLU A 35 9.022 -2.618 -5.583 1.00 0.00 O ATOM 523 CB GLU A 35 9.158 -6.122 -5.815 1.00 0.00 C ATOM 524 CG GLU A 35 10.173 -7.222 -6.131 1.00 0.00 C ATOM 525 CD GLU A 35 9.684 -8.555 -5.575 1.00 0.00 C ATOM 526 OE1 GLU A 35 8.645 -8.564 -4.936 1.00 0.00 O ATOM 527 OE2 GLU A 35 10.356 -9.549 -5.794 1.00 0.00 O ATOM 0 H GLU A 35 10.967 -4.459 -4.773 1.00 0.00 H new ATOM 0 HA GLU A 35 9.761 -4.861 -7.463 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.017 -6.042 -4.737 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.189 -6.373 -6.246 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.316 -7.298 -7.209 1.00 0.00 H new ATOM 0 HG3 GLU A 35 11.141 -6.971 -5.698 1.00 0.00 H new ATOM 534 N LYS A 36 7.362 -4.015 -6.175 1.00 0.00 N ATOM 535 CA LYS A 36 6.318 -3.098 -5.807 1.00 0.00 C ATOM 536 C LYS A 36 5.351 -3.852 -4.918 1.00 0.00 C ATOM 537 O LYS A 36 4.975 -4.982 -5.232 1.00 0.00 O ATOM 538 CB LYS A 36 5.576 -2.586 -7.038 1.00 0.00 C ATOM 539 CG LYS A 36 6.157 -1.237 -7.474 1.00 0.00 C ATOM 540 CD LYS A 36 7.350 -1.469 -8.403 1.00 0.00 C ATOM 541 CE LYS A 36 8.171 -0.184 -8.511 1.00 0.00 C ATOM 542 NZ LYS A 36 8.911 0.042 -7.237 1.00 0.00 N ATOM 0 H LYS A 36 7.031 -4.906 -6.546 1.00 0.00 H new ATOM 0 HA LYS A 36 6.747 -2.237 -5.295 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.660 -3.308 -7.850 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.514 -2.480 -6.815 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.394 -0.649 -7.985 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.469 -0.665 -6.601 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.971 -2.278 -8.019 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.002 -1.775 -9.390 1.00 0.00 H new ATOM 0 HE2 LYS A 36 8.872 -0.256 -9.343 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.516 0.662 -8.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.878 0.361 -7.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 8.422 0.768 -6.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.950 -0.846 -6.696 1.00 0.00 H new ATOM 556 N ALA A 37 4.961 -3.250 -3.812 1.00 0.00 N ATOM 557 CA ALA A 37 4.038 -3.902 -2.893 1.00 0.00 C ATOM 558 C ALA A 37 2.805 -4.373 -3.640 1.00 0.00 C ATOM 559 O ALA A 37 2.678 -4.167 -4.843 1.00 0.00 O ATOM 560 CB ALA A 37 3.595 -2.914 -1.802 1.00 0.00 C ATOM 0 H ALA A 37 5.263 -2.319 -3.526 1.00 0.00 H new ATOM 0 HA ALA A 37 4.548 -4.753 -2.442 1.00 0.00 H new ATOM 0 HB1 ALA A 37 2.905 -3.411 -1.120 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.468 -2.569 -1.248 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.098 -2.061 -2.264 1.00 0.00 H new ATOM 566 N SER A 38 1.895 -5.018 -2.931 1.00 0.00 N ATOM 567 CA SER A 38 0.673 -5.469 -3.562 1.00 0.00 C ATOM 568 C SER A 38 -0.380 -5.680 -2.503 1.00 0.00 C ATOM 569 O SER A 38 -0.057 -5.861 -1.336 1.00 0.00 O ATOM 570 CB SER A 38 0.910 -6.780 -4.301 1.00 0.00 C ATOM 571 OG SER A 38 1.136 -7.822 -3.370 1.00 0.00 O ATOM 0 H SER A 38 1.978 -5.237 -1.938 1.00 0.00 H new ATOM 0 HA SER A 38 0.343 -4.715 -4.277 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.048 -7.018 -4.924 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.767 -6.683 -4.967 1.00 0.00 H new ATOM 0 HG SER A 38 0.457 -8.519 -3.487 1.00 0.00 H new ATOM 577 N LEU A 39 -1.638 -5.645 -2.890 1.00 0.00 N ATOM 578 CA LEU A 39 -2.665 -5.829 -1.880 1.00 0.00 C ATOM 579 C LEU A 39 -2.462 -7.164 -1.206 1.00 0.00 C ATOM 580 O LEU A 39 -2.544 -7.258 0.003 1.00 0.00 O ATOM 581 CB LEU A 39 -4.083 -5.771 -2.446 1.00 0.00 C ATOM 582 CG LEU A 39 -4.464 -4.340 -2.821 1.00 0.00 C ATOM 583 CD1 LEU A 39 -5.784 -4.368 -3.577 1.00 0.00 C ATOM 584 CD2 LEU A 39 -4.610 -3.509 -1.536 1.00 0.00 C ATOM 0 H LEU A 39 -1.966 -5.499 -3.845 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.566 -5.006 -1.172 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.154 -6.412 -3.324 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -4.788 -6.158 -1.711 1.00 0.00 H new ATOM 0 HG LEU A 39 -3.695 -3.893 -3.451 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -6.068 -3.352 -3.851 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.674 -4.970 -4.479 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -6.557 -4.802 -2.943 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -4.882 -2.485 -1.794 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -5.387 -3.944 -0.908 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -3.664 -3.508 -0.994 1.00 0.00 H new ATOM 596 N SER A 40 -2.146 -8.188 -1.964 1.00 0.00 N ATOM 597 CA SER A 40 -1.897 -9.472 -1.347 1.00 0.00 C ATOM 598 C SER A 40 -0.678 -9.378 -0.428 1.00 0.00 C ATOM 599 O SER A 40 -0.605 -10.062 0.594 1.00 0.00 O ATOM 600 CB SER A 40 -1.652 -10.533 -2.420 1.00 0.00 C ATOM 601 OG SER A 40 -0.480 -10.198 -3.152 1.00 0.00 O ATOM 0 H SER A 40 -2.057 -8.163 -2.980 1.00 0.00 H new ATOM 0 HA SER A 40 -2.770 -9.756 -0.760 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.539 -11.514 -1.959 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.509 -10.593 -3.091 1.00 0.00 H new ATOM 0 HG SER A 40 -0.319 -10.877 -3.840 1.00 0.00 H new ATOM 607 N LYS A 41 0.297 -8.550 -0.818 1.00 0.00 N ATOM 608 CA LYS A 41 1.526 -8.408 -0.040 1.00 0.00 C ATOM 609 C LYS A 41 1.390 -7.574 1.224 1.00 0.00 C ATOM 610 O LYS A 41 1.784 -8.023 2.295 1.00 0.00 O ATOM 611 CB LYS A 41 2.631 -7.836 -0.924 1.00 0.00 C ATOM 612 CG LYS A 41 3.175 -8.944 -1.827 1.00 0.00 C ATOM 613 CD LYS A 41 4.059 -8.337 -2.918 1.00 0.00 C ATOM 614 CE LYS A 41 5.261 -7.642 -2.279 1.00 0.00 C ATOM 615 NZ LYS A 41 6.159 -7.118 -3.347 1.00 0.00 N ATOM 0 H LYS A 41 0.258 -7.975 -1.659 1.00 0.00 H new ATOM 0 HA LYS A 41 1.777 -9.413 0.301 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.242 -7.016 -1.528 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.431 -7.427 -0.308 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.749 -9.658 -1.236 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.350 -9.495 -2.279 1.00 0.00 H new ATOM 0 HD2 LYS A 41 4.398 -9.116 -3.601 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.485 -7.623 -3.509 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.925 -6.826 -1.639 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.804 -8.342 -1.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 6.994 -6.675 -2.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.463 -7.901 -3.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.648 -6.412 -3.914 1.00 0.00 H new ATOM 629 N LEU A 42 0.906 -6.352 1.106 1.00 0.00 N ATOM 630 CA LEU A 42 0.817 -5.479 2.246 1.00 0.00 C ATOM 631 C LEU A 42 -0.074 -6.132 3.246 1.00 0.00 C ATOM 632 O LEU A 42 0.086 -6.020 4.461 1.00 0.00 O ATOM 633 CB LEU A 42 0.095 -4.202 1.810 1.00 0.00 C ATOM 634 CG LEU A 42 0.935 -3.424 0.805 1.00 0.00 C ATOM 635 CD1 LEU A 42 0.075 -2.329 0.166 1.00 0.00 C ATOM 636 CD2 LEU A 42 2.101 -2.776 1.532 1.00 0.00 C ATOM 0 H LEU A 42 0.571 -5.948 0.231 1.00 0.00 H new ATOM 0 HA LEU A 42 1.810 -5.272 2.646 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.868 -4.456 1.367 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.109 -3.579 2.681 1.00 0.00 H new ATOM 0 HG LEU A 42 1.305 -4.099 0.033 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.673 -1.770 -0.554 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.774 -2.784 -0.344 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.287 -1.652 0.940 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.708 -2.217 0.820 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.722 -2.098 2.297 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.711 -3.548 2.002 1.00 0.00 H new ATOM 648 N VAL A 43 -1.106 -6.688 2.676 1.00 0.00 N ATOM 649 CA VAL A 43 -2.123 -7.214 3.478 1.00 0.00 C ATOM 650 C VAL A 43 -1.656 -8.428 4.197 1.00 0.00 C ATOM 651 O VAL A 43 -1.886 -8.523 5.403 1.00 0.00 O ATOM 652 CB VAL A 43 -3.385 -7.411 2.704 1.00 0.00 C ATOM 653 CG1 VAL A 43 -3.494 -8.820 2.122 1.00 0.00 C ATOM 654 CG2 VAL A 43 -4.549 -7.125 3.627 1.00 0.00 C ATOM 0 H VAL A 43 -1.246 -6.778 1.670 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.373 -6.487 4.251 1.00 0.00 H new ATOM 0 HB VAL A 43 -3.390 -6.728 1.854 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.428 -8.914 1.568 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.655 -9.002 1.451 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.477 -9.550 2.931 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.485 -7.262 3.085 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.517 -7.809 4.475 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -4.485 -6.098 3.986 1.00 0.00 H new ATOM 664 N SER A 44 -0.985 -9.367 3.533 1.00 0.00 N ATOM 665 CA SER A 44 -0.537 -10.479 4.294 1.00 0.00 C ATOM 666 C SER A 44 0.400 -9.905 5.337 1.00 0.00 C ATOM 667 O SER A 44 0.252 -10.142 6.536 1.00 0.00 O ATOM 668 CB SER A 44 0.170 -11.514 3.418 1.00 0.00 C ATOM 669 OG SER A 44 0.602 -12.597 4.230 1.00 0.00 O ATOM 0 H SER A 44 -0.762 -9.368 2.538 1.00 0.00 H new ATOM 0 HA SER A 44 -1.372 -11.008 4.753 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.505 -11.873 2.642 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.023 -11.059 2.914 1.00 0.00 H new ATOM 0 HG SER A 44 1.055 -13.264 3.672 1.00 0.00 H new ATOM 675 N SER A 45 1.287 -9.035 4.832 1.00 0.00 N ATOM 676 CA SER A 45 2.211 -8.208 5.634 1.00 0.00 C ATOM 677 C SER A 45 1.512 -7.427 6.773 1.00 0.00 C ATOM 678 O SER A 45 2.158 -6.599 7.417 1.00 0.00 O ATOM 679 CB SER A 45 2.952 -7.224 4.728 1.00 0.00 C ATOM 680 OG SER A 45 3.840 -7.942 3.883 1.00 0.00 O ATOM 0 H SER A 45 1.387 -8.880 3.829 1.00 0.00 H new ATOM 0 HA SER A 45 2.909 -8.900 6.105 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.240 -6.657 4.129 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.507 -6.504 5.330 1.00 0.00 H new ATOM 0 HG SER A 45 3.407 -8.109 3.020 1.00 0.00 H new ATOM 686 N GLY A 46 0.189 -7.624 6.935 1.00 0.00 N ATOM 687 CA GLY A 46 -0.664 -6.879 7.861 1.00 0.00 C ATOM 688 C GLY A 46 -0.171 -5.464 8.133 1.00 0.00 C ATOM 689 O GLY A 46 -0.374 -4.914 9.215 1.00 0.00 O ATOM 0 H GLY A 46 -0.324 -8.329 6.406 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -1.674 -6.832 7.455 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -0.725 -7.422 8.804 1.00 0.00 H new ATOM 693 N ASN A 47 0.357 -4.840 7.076 1.00 0.00 N ATOM 694 CA ASN A 47 0.740 -3.443 7.120 1.00 0.00 C ATOM 695 C ASN A 47 -0.549 -2.653 7.242 1.00 0.00 C ATOM 696 O ASN A 47 -0.660 -1.664 7.967 1.00 0.00 O ATOM 697 CB ASN A 47 1.442 -3.052 5.821 1.00 0.00 C ATOM 698 CG ASN A 47 2.065 -1.666 5.957 1.00 0.00 C ATOM 699 OD1 ASN A 47 1.662 -0.887 6.820 1.00 0.00 O ATOM 700 ND2 ASN A 47 3.029 -1.313 5.153 1.00 0.00 N ATOM 0 H ASN A 47 0.526 -5.292 6.177 1.00 0.00 H new ATOM 0 HA ASN A 47 1.419 -3.249 7.950 1.00 0.00 H new ATOM 0 HB2 ASN A 47 2.213 -3.784 5.581 1.00 0.00 H new ATOM 0 HB3 ASN A 47 0.729 -3.059 4.997 1.00 0.00 H new ATOM 0 HD21 ASN A 47 3.452 -0.389 5.238 1.00 0.00 H new ATOM 0 HD22 ASN A 47 3.361 -1.961 4.439 1.00 0.00 H new ATOM 707 N ILE A 48 -1.524 -3.160 6.486 1.00 0.00 N ATOM 708 CA ILE A 48 -2.864 -2.622 6.405 1.00 0.00 C ATOM 709 C ILE A 48 -3.856 -3.749 6.635 1.00 0.00 C ATOM 710 O ILE A 48 -3.502 -4.923 6.516 1.00 0.00 O ATOM 711 CB ILE A 48 -3.082 -2.032 5.015 1.00 0.00 C ATOM 712 CG1 ILE A 48 -2.717 -3.081 3.959 1.00 0.00 C ATOM 713 CG2 ILE A 48 -2.189 -0.817 4.829 1.00 0.00 C ATOM 714 CD1 ILE A 48 -3.226 -2.631 2.588 1.00 0.00 C ATOM 0 H ILE A 48 -1.389 -3.983 5.898 1.00 0.00 H new ATOM 0 HA ILE A 48 -3.003 -1.845 7.157 1.00 0.00 H new ATOM 0 HB ILE A 48 -4.126 -1.739 4.908 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -1.636 -3.220 3.929 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -3.155 -4.044 4.222 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -2.347 -0.398 3.835 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -2.433 -0.067 5.582 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -1.145 -1.113 4.936 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -2.965 -3.379 1.839 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -4.309 -2.515 2.622 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -2.767 -1.678 2.324 1.00 0.00 H new ATOM 726 N SER A 49 -5.087 -3.411 6.977 1.00 0.00 N ATOM 727 CA SER A 49 -6.080 -4.441 7.226 1.00 0.00 C ATOM 728 C SER A 49 -6.858 -4.789 5.960 1.00 0.00 C ATOM 729 O SER A 49 -7.204 -3.925 5.178 1.00 0.00 O ATOM 730 CB SER A 49 -7.054 -3.970 8.306 1.00 0.00 C ATOM 731 OG SER A 49 -6.352 -3.805 9.532 1.00 0.00 O ATOM 0 H SER A 49 -5.418 -2.453 7.087 1.00 0.00 H new ATOM 0 HA SER A 49 -5.555 -5.336 7.560 1.00 0.00 H new ATOM 0 HB2 SER A 49 -7.517 -3.029 8.009 1.00 0.00 H new ATOM 0 HB3 SER A 49 -7.858 -4.696 8.429 1.00 0.00 H new ATOM 0 HG SER A 49 -6.973 -3.501 10.226 1.00 0.00 H new ATOM 737 N GLN A 50 -7.046 -6.085 5.757 1.00 0.00 N ATOM 738 CA GLN A 50 -7.721 -6.632 4.571 1.00 0.00 C ATOM 739 C GLN A 50 -9.048 -5.935 4.269 1.00 0.00 C ATOM 740 O GLN A 50 -9.552 -6.022 3.168 1.00 0.00 O ATOM 741 CB GLN A 50 -8.038 -8.090 4.815 1.00 0.00 C ATOM 742 CG GLN A 50 -8.438 -8.789 3.507 1.00 0.00 C ATOM 743 CD GLN A 50 -7.240 -8.883 2.569 1.00 0.00 C ATOM 744 OE1 GLN A 50 -6.202 -9.426 2.948 1.00 0.00 O ATOM 745 NE2 GLN A 50 -7.306 -8.378 1.369 1.00 0.00 N ATOM 0 H GLN A 50 -6.734 -6.801 6.413 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.045 -6.483 3.729 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -7.170 -8.588 5.248 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.848 -8.174 5.540 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -8.819 -9.787 3.722 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -9.244 -8.237 3.024 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -8.164 -7.927 1.052 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.499 -8.433 0.747 1.00 0.00 H new ATOM 754 N LYS A 51 -9.602 -5.229 5.223 1.00 0.00 N ATOM 755 CA LYS A 51 -10.839 -4.511 4.964 1.00 0.00 C ATOM 756 C LYS A 51 -10.475 -3.343 4.064 1.00 0.00 C ATOM 757 O LYS A 51 -11.158 -3.013 3.094 1.00 0.00 O ATOM 758 CB LYS A 51 -11.442 -4.058 6.292 1.00 0.00 C ATOM 759 CG LYS A 51 -10.630 -2.931 6.941 1.00 0.00 C ATOM 760 CD LYS A 51 -11.270 -2.551 8.278 1.00 0.00 C ATOM 761 CE LYS A 51 -10.466 -1.423 8.927 1.00 0.00 C ATOM 762 NZ LYS A 51 -11.091 -1.049 10.226 1.00 0.00 N ATOM 0 H LYS A 51 -9.231 -5.132 6.168 1.00 0.00 H new ATOM 0 HA LYS A 51 -11.591 -5.129 4.472 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -12.465 -3.719 6.128 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -11.493 -4.906 6.974 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.600 -3.252 7.096 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.598 -2.064 6.281 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -12.301 -2.234 8.122 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -11.299 -3.418 8.939 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.436 -1.742 9.086 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -10.434 -0.558 8.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.544 -0.282 10.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.067 -0.728 10.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -11.100 -1.875 10.858 1.00 0.00 H new ATOM 776 N GLN A 52 -9.327 -2.789 4.402 1.00 0.00 N ATOM 777 CA GLN A 52 -8.734 -1.716 3.669 1.00 0.00 C ATOM 778 C GLN A 52 -8.281 -2.306 2.345 1.00 0.00 C ATOM 779 O GLN A 52 -8.552 -1.757 1.277 1.00 0.00 O ATOM 780 CB GLN A 52 -7.528 -1.207 4.465 1.00 0.00 C ATOM 781 CG GLN A 52 -7.314 0.294 4.270 1.00 0.00 C ATOM 782 CD GLN A 52 -6.468 0.807 5.434 1.00 0.00 C ATOM 783 OE1 GLN A 52 -5.304 1.351 5.213 1.00 0.00 O flip ATOM 784 NE2 GLN A 52 -6.879 0.692 6.588 1.00 0.00 N flip ATOM 0 H GLN A 52 -8.780 -3.086 5.210 1.00 0.00 H new ATOM 0 HA GLN A 52 -9.422 -0.887 3.504 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.675 -1.419 5.524 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -6.633 -1.746 4.154 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -6.813 0.487 3.321 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -8.271 0.814 4.237 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -7.789 0.267 6.765 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.310 1.022 7.367 1.00 0.00 H new ATOM 793 N ALA A 53 -7.510 -3.403 2.437 1.00 0.00 N ATOM 794 CA ALA A 53 -6.945 -4.007 1.233 1.00 0.00 C ATOM 795 C ALA A 53 -8.025 -4.458 0.266 1.00 0.00 C ATOM 796 O ALA A 53 -7.881 -4.318 -0.949 1.00 0.00 O ATOM 797 CB ALA A 53 -6.063 -5.192 1.608 1.00 0.00 C ATOM 0 H ALA A 53 -7.272 -3.874 3.310 1.00 0.00 H new ATOM 0 HA ALA A 53 -6.346 -3.245 0.734 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -5.646 -5.636 0.704 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.252 -4.853 2.253 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -6.659 -5.936 2.136 1.00 0.00 H new ATOM 803 N ASP A 54 -9.100 -4.988 0.805 1.00 0.00 N ATOM 804 CA ASP A 54 -10.198 -5.445 -0.043 1.00 0.00 C ATOM 805 C ASP A 54 -10.818 -4.325 -0.844 1.00 0.00 C ATOM 806 O ASP A 54 -11.172 -4.517 -2.008 1.00 0.00 O ATOM 807 CB ASP A 54 -11.298 -6.107 0.782 1.00 0.00 C ATOM 808 CG ASP A 54 -10.858 -7.478 1.279 1.00 0.00 C ATOM 809 OD1 ASP A 54 -9.883 -7.987 0.761 1.00 0.00 O ATOM 810 OD2 ASP A 54 -11.505 -7.996 2.173 1.00 0.00 O ATOM 0 H ASP A 54 -9.245 -5.115 1.807 1.00 0.00 H new ATOM 0 HA ASP A 54 -9.756 -6.167 -0.730 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -11.552 -5.473 1.631 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -12.200 -6.207 0.178 1.00 0.00 H new ATOM 815 N SER A 55 -10.968 -3.166 -0.244 1.00 0.00 N ATOM 816 CA SER A 55 -11.570 -2.071 -0.967 1.00 0.00 C ATOM 817 C SER A 55 -10.711 -1.688 -2.167 1.00 0.00 C ATOM 818 O SER A 55 -11.242 -1.427 -3.254 1.00 0.00 O ATOM 819 CB SER A 55 -11.762 -0.876 -0.048 1.00 0.00 C ATOM 820 OG SER A 55 -12.707 -1.205 0.962 1.00 0.00 O ATOM 0 H SER A 55 -10.690 -2.960 0.716 1.00 0.00 H new ATOM 0 HA SER A 55 -12.547 -2.390 -1.331 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.811 -0.595 0.405 1.00 0.00 H new ATOM 0 HB3 SER A 55 -12.109 -0.015 -0.620 1.00 0.00 H new ATOM 0 HG SER A 55 -12.277 -1.764 1.643 1.00 0.00 H new ATOM 826 N TYR A 56 -9.382 -1.655 -2.008 1.00 0.00 N ATOM 827 CA TYR A 56 -8.560 -1.288 -3.163 1.00 0.00 C ATOM 828 C TYR A 56 -8.624 -2.413 -4.189 1.00 0.00 C ATOM 829 O TYR A 56 -8.713 -2.186 -5.394 1.00 0.00 O ATOM 830 CB TYR A 56 -7.121 -1.003 -2.783 1.00 0.00 C ATOM 831 CG TYR A 56 -6.620 0.091 -3.700 1.00 0.00 C ATOM 832 CD1 TYR A 56 -6.183 1.304 -3.168 1.00 0.00 C ATOM 833 CD2 TYR A 56 -6.622 -0.096 -5.082 1.00 0.00 C ATOM 834 CE1 TYR A 56 -5.740 2.327 -4.017 1.00 0.00 C ATOM 835 CE2 TYR A 56 -6.182 0.927 -5.931 1.00 0.00 C ATOM 836 CZ TYR A 56 -5.742 2.138 -5.397 1.00 0.00 C ATOM 837 OH TYR A 56 -5.306 3.145 -6.235 1.00 0.00 O ATOM 0 H TYR A 56 -8.878 -1.864 -1.146 1.00 0.00 H new ATOM 0 HA TYR A 56 -8.959 -0.366 -3.585 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -7.054 -0.691 -1.741 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -6.511 -1.901 -2.887 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -6.186 1.455 -2.099 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -6.964 -1.032 -5.498 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -5.397 3.263 -3.601 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -6.183 0.778 -7.001 1.00 0.00 H new ATOM 0 HH TYR A 56 -4.788 3.798 -5.720 1.00 0.00 H new ATOM 847 N LYS A 57 -8.615 -3.637 -3.684 1.00 0.00 N ATOM 848 CA LYS A 57 -8.703 -4.821 -4.531 1.00 0.00 C ATOM 849 C LYS A 57 -9.949 -4.719 -5.381 1.00 0.00 C ATOM 850 O LYS A 57 -9.982 -5.157 -6.526 1.00 0.00 O ATOM 851 CB LYS A 57 -8.781 -6.082 -3.668 1.00 0.00 C ATOM 852 CG LYS A 57 -8.829 -7.319 -4.569 1.00 0.00 C ATOM 853 CD LYS A 57 -8.888 -8.581 -3.704 1.00 0.00 C ATOM 854 CE LYS A 57 -8.942 -9.817 -4.605 1.00 0.00 C ATOM 855 NZ LYS A 57 -8.992 -11.052 -3.766 1.00 0.00 N ATOM 0 H LYS A 57 -8.547 -3.839 -2.686 1.00 0.00 H new ATOM 0 HA LYS A 57 -7.818 -4.881 -5.164 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -7.917 -6.135 -3.006 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -9.667 -6.047 -3.034 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -9.700 -7.272 -5.222 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -7.950 -7.347 -5.212 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -8.014 -8.630 -3.054 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -9.765 -8.551 -3.058 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -9.818 -9.769 -5.251 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -8.068 -9.843 -5.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -9.029 -11.889 -4.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -8.143 -11.100 -3.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -9.839 -11.028 -3.164 1.00 0.00 H new ATOM 869 N ALA A 58 -10.967 -4.114 -4.812 1.00 0.00 N ATOM 870 CA ALA A 58 -12.210 -3.918 -5.520 1.00 0.00 C ATOM 871 C ALA A 58 -11.963 -3.072 -6.763 1.00 0.00 C ATOM 872 O ALA A 58 -12.557 -3.328 -7.808 1.00 0.00 O ATOM 873 CB ALA A 58 -13.215 -3.234 -4.597 1.00 0.00 C ATOM 0 H ALA A 58 -10.958 -3.749 -3.860 1.00 0.00 H new ATOM 0 HA ALA A 58 -12.615 -4.881 -5.830 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -14.155 -3.085 -5.129 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -13.389 -3.859 -3.721 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -12.820 -2.269 -4.281 1.00 0.00 H new ATOM 879 N TYR A 59 -11.072 -2.079 -6.670 1.00 0.00 N ATOM 880 CA TYR A 59 -10.773 -1.249 -7.840 1.00 0.00 C ATOM 881 C TYR A 59 -10.172 -2.111 -8.953 1.00 0.00 C ATOM 882 O TYR A 59 -10.561 -1.982 -10.114 1.00 0.00 O ATOM 883 CB TYR A 59 -9.816 -0.113 -7.475 1.00 0.00 C ATOM 884 CG TYR A 59 -10.570 0.945 -6.706 1.00 0.00 C ATOM 885 CD1 TYR A 59 -10.778 0.799 -5.331 1.00 0.00 C ATOM 886 CD2 TYR A 59 -11.056 2.078 -7.370 1.00 0.00 C ATOM 887 CE1 TYR A 59 -11.473 1.783 -4.618 1.00 0.00 C ATOM 888 CE2 TYR A 59 -11.753 3.062 -6.658 1.00 0.00 C ATOM 889 CZ TYR A 59 -11.961 2.914 -5.282 1.00 0.00 C ATOM 890 OH TYR A 59 -12.646 3.885 -4.580 1.00 0.00 O ATOM 0 H TYR A 59 -10.559 -1.835 -5.823 1.00 0.00 H new ATOM 0 HA TYR A 59 -11.704 -0.807 -8.194 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -8.990 -0.496 -6.875 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -9.382 0.317 -8.378 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -10.402 -0.074 -4.818 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -10.893 2.193 -8.431 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -11.632 1.669 -3.556 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -12.130 3.935 -7.171 1.00 0.00 H new ATOM 0 HH TYR A 59 -12.914 4.602 -5.191 1.00 0.00 H new ATOM 1046 N VAL A 70 -0.811 0.122 -7.041 1.00 0.00 N ATOM 1047 CA VAL A 70 0.280 -0.706 -6.569 1.00 0.00 C ATOM 1048 C VAL A 70 0.207 -2.043 -7.284 1.00 0.00 C ATOM 1049 O VAL A 70 -0.876 -2.462 -7.690 1.00 0.00 O ATOM 1050 CB VAL A 70 0.219 -0.868 -5.047 1.00 0.00 C ATOM 1051 CG1 VAL A 70 -1.170 -1.307 -4.601 1.00 0.00 C ATOM 1052 CG2 VAL A 70 1.210 -1.931 -4.637 1.00 0.00 C ATOM 0 HA VAL A 70 1.237 -0.234 -6.793 1.00 0.00 H new ATOM 0 HB VAL A 70 0.452 0.090 -4.583 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -1.187 -1.415 -3.516 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -1.903 -0.558 -4.903 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -1.416 -2.262 -5.064 1.00 0.00 H new ATOM 0 HG21 VAL A 70 1.179 -2.059 -3.555 1.00 0.00 H new ATOM 0 HG22 VAL A 70 0.954 -2.873 -5.121 1.00 0.00 H new ATOM 0 HG23 VAL A 70 2.213 -1.629 -4.938 1.00 0.00 H new ATOM 1062 N ALA A 71 1.350 -2.698 -7.493 1.00 0.00 N ATOM 1063 CA ALA A 71 1.328 -3.945 -8.220 1.00 0.00 C ATOM 1064 C ALA A 71 0.336 -4.904 -7.604 1.00 0.00 C ATOM 1065 O ALA A 71 0.513 -5.323 -6.483 1.00 0.00 O ATOM 1066 CB ALA A 71 2.720 -4.578 -8.221 1.00 0.00 C ATOM 0 H ALA A 71 2.269 -2.390 -7.177 1.00 0.00 H new ATOM 0 HA ALA A 71 1.025 -3.737 -9.246 1.00 0.00 H new ATOM 0 HB1 ALA A 71 2.692 -5.518 -8.772 1.00 0.00 H new ATOM 0 HB2 ALA A 71 3.428 -3.899 -8.697 1.00 0.00 H new ATOM 0 HB3 ALA A 71 3.034 -4.768 -7.195 1.00 0.00 H new