USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 438 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 444 HIS : no HD1:sc= -3.31! C(o=-2.7!,f=-7.1!) USER MOD Set 1.2: A 458 THR OG1 : rot 113:sc= 0.582 USER MOD Set 2.1: A 443 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 459 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 436 THR OG1 : rot 177:sc= -1.45 USER MOD Set 3.2: A 439 CYS SG : rot -150:sc= -0.702 USER MOD Set 3.3: A 465 HIS : no HE2:sc= -3.79! K(o=-5.9!,f=-7) USER MOD Set 4.1: A 434 CYS SG : rot -89:sc= -1.93 USER MOD Set 4.2: A 463 HIS :FLIP no HD1:sc= -5.42 F(o=-8.9!,f=-7.4) USER MOD Set 5.1: A 416 LYS NZ :NH3+ -116:sc= 1.04 (180deg=-0.241) USER MOD Set 5.2: A 432 TYR OH : rot 180:sc= 0.694 USER MOD Set 6.1: A 419 GLN :FLIP amide:sc= 0.833 F(o=0.077,f=0.83) USER MOD Set 6.2: A 430 SER OG : rot 180:sc= 0 USER MOD Single : A 412 TYR OH : rot 180:sc= 0 USER MOD Single : A 417 TYR OH : rot 180:sc= 0 USER MOD Single : A 420 LYS NZ :NH3+ -171:sc= -0.43 (180deg=-0.723) USER MOD Single : A 423 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 425 ASN : amide:sc= -5.04! C(o=-5!,f=-11!) USER MOD Single : A 427 TYR OH : rot 39:sc= 1.06 USER MOD Single : A 431 TYR OH : rot 180:sc= 0.379 USER MOD Single : A 433 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 435 THR OG1 : rot 180:sc= 0 USER MOD Single : A 450 THR OG1 : rot 180:sc= 0 USER MOD Single : A 453 LYS NZ :NH3+ -158:sc= 0.0993 (180deg=-0.0786) USER MOD Single : A 457 THR OG1 : rot 180:sc= 0 USER MOD Single : A 462 LYS NZ :NH3+ 144:sc= -0.288 (180deg=-1.62!) USER MOD Single : A 464 ASN : amide:sc= -0.106 K(o=-0.11,f=-9.1!) USER MOD ----------------------------------------------------------------- ATOM 70 N TYR A 412 7.332 8.115 -9.137 1.00 0.00 N ATOM 71 CA TYR A 412 6.129 7.546 -9.730 1.00 0.00 C ATOM 72 C TYR A 412 4.935 7.721 -8.802 1.00 0.00 C ATOM 73 O TYR A 412 5.094 7.833 -7.590 1.00 0.00 O ATOM 74 CB TYR A 412 6.338 6.060 -10.029 1.00 0.00 C ATOM 75 CG TYR A 412 7.525 5.792 -10.921 1.00 0.00 C ATOM 76 CD1 TYR A 412 7.748 6.566 -12.049 1.00 0.00 C ATOM 77 CD2 TYR A 412 8.419 4.767 -10.638 1.00 0.00 C ATOM 78 CE1 TYR A 412 8.829 6.329 -12.872 1.00 0.00 C ATOM 79 CE2 TYR A 412 9.505 4.525 -11.456 1.00 0.00 C ATOM 80 CZ TYR A 412 9.706 5.308 -12.573 1.00 0.00 C ATOM 81 OH TYR A 412 10.786 5.070 -13.392 1.00 0.00 O ATOM 0 HA TYR A 412 5.927 8.074 -10.662 1.00 0.00 H new ATOM 0 HB2 TYR A 412 6.469 5.523 -9.090 1.00 0.00 H new ATOM 0 HB3 TYR A 412 5.440 5.662 -10.501 1.00 0.00 H new ATOM 0 HD1 TYR A 412 7.064 7.367 -12.287 1.00 0.00 H new ATOM 0 HD2 TYR A 412 8.262 4.150 -9.765 1.00 0.00 H new ATOM 0 HE1 TYR A 412 8.988 6.941 -13.748 1.00 0.00 H new ATOM 0 HE2 TYR A 412 10.193 3.726 -11.222 1.00 0.00 H new ATOM 0 HH TYR A 412 11.305 4.317 -13.039 1.00 0.00 H new ATOM 91 N ARG A 413 3.738 7.747 -9.377 1.00 0.00 N ATOM 92 CA ARG A 413 2.521 7.906 -8.586 1.00 0.00 C ATOM 93 C ARG A 413 2.139 6.586 -7.928 1.00 0.00 C ATOM 94 O ARG A 413 2.007 5.561 -8.598 1.00 0.00 O ATOM 95 CB ARG A 413 1.373 8.414 -9.463 1.00 0.00 C ATOM 96 CG ARG A 413 1.208 9.927 -9.431 1.00 0.00 C ATOM 97 CD ARG A 413 0.212 10.403 -10.477 1.00 0.00 C ATOM 98 NE ARG A 413 -1.170 10.175 -10.062 1.00 0.00 N ATOM 99 CZ ARG A 413 -1.858 9.069 -10.341 1.00 0.00 C ATOM 100 NH1 ARG A 413 -1.299 8.080 -11.029 1.00 0.00 N ATOM 101 NH2 ARG A 413 -3.112 8.949 -9.927 1.00 0.00 N ATOM 0 H ARG A 413 3.583 7.661 -10.381 1.00 0.00 H new ATOM 0 HA ARG A 413 2.712 8.642 -7.805 1.00 0.00 H new ATOM 0 HB2 ARG A 413 1.544 8.097 -10.492 1.00 0.00 H new ATOM 0 HB3 ARG A 413 0.443 7.948 -9.136 1.00 0.00 H new ATOM 0 HG2 ARG A 413 0.873 10.236 -8.441 1.00 0.00 H new ATOM 0 HG3 ARG A 413 2.173 10.403 -9.604 1.00 0.00 H new ATOM 0 HD2 ARG A 413 0.363 11.466 -10.664 1.00 0.00 H new ATOM 0 HD3 ARG A 413 0.398 9.884 -11.417 1.00 0.00 H new ATOM 0 HE ARG A 413 -1.636 10.907 -9.526 1.00 0.00 H new ATOM 0 HH11 ARG A 413 -0.334 8.163 -11.349 1.00 0.00 H new ATOM 0 HH12 ARG A 413 -1.835 7.237 -11.237 1.00 0.00 H new ATOM 0 HH21 ARG A 413 -3.548 9.703 -9.396 1.00 0.00 H new ATOM 0 HH22 ARG A 413 -3.641 8.103 -10.140 1.00 0.00 H new ATOM 115 N TRP A 414 1.977 6.612 -6.608 1.00 0.00 N ATOM 116 CA TRP A 414 1.629 5.411 -5.856 1.00 0.00 C ATOM 117 C TRP A 414 0.293 5.556 -5.141 1.00 0.00 C ATOM 118 O TRP A 414 -0.005 6.600 -4.560 1.00 0.00 O ATOM 119 CB TRP A 414 2.725 5.097 -4.840 1.00 0.00 C ATOM 120 CG TRP A 414 4.098 5.134 -5.432 1.00 0.00 C ATOM 121 CD1 TRP A 414 4.912 6.222 -5.548 1.00 0.00 C ATOM 122 CD2 TRP A 414 4.813 4.033 -5.997 1.00 0.00 C ATOM 123 NE1 TRP A 414 6.093 5.866 -6.155 1.00 0.00 N ATOM 124 CE2 TRP A 414 6.056 4.524 -6.439 1.00 0.00 C ATOM 125 CE3 TRP A 414 4.520 2.679 -6.169 1.00 0.00 C ATOM 126 CZ2 TRP A 414 7.004 3.704 -7.045 1.00 0.00 C ATOM 127 CZ3 TRP A 414 5.461 1.865 -6.771 1.00 0.00 C ATOM 128 CH2 TRP A 414 6.691 2.381 -7.204 1.00 0.00 C ATOM 0 H TRP A 414 2.081 7.451 -6.038 1.00 0.00 H new ATOM 0 HA TRP A 414 1.539 4.591 -6.569 1.00 0.00 H new ATOM 0 HB2 TRP A 414 2.669 5.813 -4.020 1.00 0.00 H new ATOM 0 HB3 TRP A 414 2.546 4.110 -4.413 1.00 0.00 H new ATOM 0 HD1 TRP A 414 4.665 7.218 -5.212 1.00 0.00 H new ATOM 0 HE1 TRP A 414 6.869 6.496 -6.360 1.00 0.00 H new ATOM 0 HE3 TRP A 414 3.575 2.275 -5.838 1.00 0.00 H new ATOM 0 HZ2 TRP A 414 7.953 4.098 -7.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 414 5.246 0.816 -6.910 1.00 0.00 H new ATOM 0 HH2 TRP A 414 7.406 1.721 -7.673 1.00 0.00 H new ATOM 139 N ARG A 415 -0.504 4.494 -5.185 1.00 0.00 N ATOM 140 CA ARG A 415 -1.808 4.486 -4.538 1.00 0.00 C ATOM 141 C ARG A 415 -1.803 3.554 -3.330 1.00 0.00 C ATOM 142 O ARG A 415 -1.574 2.351 -3.461 1.00 0.00 O ATOM 143 CB ARG A 415 -2.891 4.050 -5.528 1.00 0.00 C ATOM 144 CG ARG A 415 -4.302 4.386 -5.070 1.00 0.00 C ATOM 145 CD ARG A 415 -5.186 3.149 -5.029 1.00 0.00 C ATOM 146 NE ARG A 415 -6.602 3.493 -4.949 1.00 0.00 N ATOM 147 CZ ARG A 415 -7.590 2.624 -5.161 1.00 0.00 C ATOM 148 NH1 ARG A 415 -7.318 1.361 -5.463 1.00 0.00 N ATOM 149 NH2 ARG A 415 -8.851 3.020 -5.069 1.00 0.00 N ATOM 0 H ARG A 415 -0.267 3.625 -5.664 1.00 0.00 H new ATOM 0 HA ARG A 415 -2.026 5.498 -4.197 1.00 0.00 H new ATOM 0 HB2 ARG A 415 -2.706 4.528 -6.490 1.00 0.00 H new ATOM 0 HB3 ARG A 415 -2.815 2.974 -5.687 1.00 0.00 H new ATOM 0 HG2 ARG A 415 -4.265 4.841 -4.080 1.00 0.00 H new ATOM 0 HG3 ARG A 415 -4.738 5.124 -5.744 1.00 0.00 H new ATOM 0 HD2 ARG A 415 -5.009 2.547 -5.920 1.00 0.00 H new ATOM 0 HD3 ARG A 415 -4.912 2.536 -4.170 1.00 0.00 H new ATOM 0 HE ARG A 415 -6.850 4.455 -4.717 1.00 0.00 H new ATOM 0 HH11 ARG A 415 -6.349 1.051 -5.534 1.00 0.00 H new ATOM 0 HH12 ARG A 415 -8.078 0.700 -5.624 1.00 0.00 H new ATOM 0 HH21 ARG A 415 -9.065 3.990 -4.836 1.00 0.00 H new ATOM 0 HH22 ARG A 415 -9.607 2.355 -5.231 1.00 0.00 H new ATOM 163 N LYS A 416 -2.054 4.122 -2.155 1.00 0.00 N ATOM 164 CA LYS A 416 -2.082 3.348 -0.917 1.00 0.00 C ATOM 165 C LYS A 416 -3.220 2.334 -0.949 1.00 0.00 C ATOM 166 O LYS A 416 -4.316 2.636 -1.421 1.00 0.00 O ATOM 167 CB LYS A 416 -2.241 4.287 0.283 1.00 0.00 C ATOM 168 CG LYS A 416 -2.394 3.569 1.615 1.00 0.00 C ATOM 169 CD LYS A 416 -2.884 4.511 2.704 1.00 0.00 C ATOM 170 CE LYS A 416 -1.740 5.313 3.303 1.00 0.00 C ATOM 171 NZ LYS A 416 -1.561 6.625 2.621 1.00 0.00 N ATOM 0 H LYS A 416 -2.241 5.117 -2.033 1.00 0.00 H new ATOM 0 HA LYS A 416 -1.141 2.807 -0.820 1.00 0.00 H new ATOM 0 HB2 LYS A 416 -1.373 4.945 0.334 1.00 0.00 H new ATOM 0 HB3 LYS A 416 -3.113 4.921 0.122 1.00 0.00 H new ATOM 0 HG2 LYS A 416 -3.096 2.742 1.505 1.00 0.00 H new ATOM 0 HG3 LYS A 416 -1.437 3.138 1.909 1.00 0.00 H new ATOM 0 HD2 LYS A 416 -3.629 5.191 2.290 1.00 0.00 H new ATOM 0 HD3 LYS A 416 -3.377 3.937 3.488 1.00 0.00 H new ATOM 0 HE2 LYS A 416 -1.930 5.479 4.364 1.00 0.00 H new ATOM 0 HE3 LYS A 416 -0.817 4.738 3.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 416 -0.632 6.650 2.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 416 -2.309 6.751 1.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 416 -1.617 7.391 3.322 1.00 0.00 H new ATOM 185 N TYR A 417 -2.962 1.132 -0.438 1.00 0.00 N ATOM 186 CA TYR A 417 -3.989 0.098 -0.416 1.00 0.00 C ATOM 187 C TYR A 417 -3.702 -0.988 0.618 1.00 0.00 C ATOM 188 O TYR A 417 -2.598 -1.536 0.685 1.00 0.00 O ATOM 189 CB TYR A 417 -4.166 -0.514 -1.816 1.00 0.00 C ATOM 190 CG TYR A 417 -3.240 -1.673 -2.127 1.00 0.00 C ATOM 191 CD1 TYR A 417 -3.452 -2.929 -1.569 1.00 0.00 C ATOM 192 CD2 TYR A 417 -2.162 -1.513 -2.988 1.00 0.00 C ATOM 193 CE1 TYR A 417 -2.613 -3.989 -1.858 1.00 0.00 C ATOM 194 CE2 TYR A 417 -1.319 -2.569 -3.282 1.00 0.00 C ATOM 195 CZ TYR A 417 -1.549 -3.803 -2.715 1.00 0.00 C ATOM 196 OH TYR A 417 -0.713 -4.857 -3.005 1.00 0.00 O ATOM 0 H TYR A 417 -2.065 0.854 -0.040 1.00 0.00 H new ATOM 0 HA TYR A 417 -4.922 0.577 -0.119 1.00 0.00 H new ATOM 0 HB2 TYR A 417 -5.197 -0.853 -1.921 1.00 0.00 H new ATOM 0 HB3 TYR A 417 -4.010 0.267 -2.560 1.00 0.00 H new ATOM 0 HD1 TYR A 417 -4.286 -3.079 -0.899 1.00 0.00 H new ATOM 0 HD2 TYR A 417 -1.979 -0.547 -3.436 1.00 0.00 H new ATOM 0 HE1 TYR A 417 -2.790 -4.958 -1.415 1.00 0.00 H new ATOM 0 HE2 TYR A 417 -0.485 -2.427 -3.953 1.00 0.00 H new ATOM 0 HH TYR A 417 -0.015 -4.560 -3.625 1.00 0.00 H new ATOM 206 N GLY A 418 -4.725 -1.293 1.414 1.00 0.00 N ATOM 207 CA GLY A 418 -4.613 -2.318 2.434 1.00 0.00 C ATOM 208 C GLY A 418 -3.705 -1.935 3.585 1.00 0.00 C ATOM 209 O GLY A 418 -3.085 -0.870 3.578 1.00 0.00 O ATOM 0 H GLY A 418 -5.638 -0.841 1.367 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -5.606 -2.540 2.825 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -4.239 -3.234 1.977 1.00 0.00 H new ATOM 213 N GLN A 419 -3.627 -2.820 4.573 1.00 0.00 N ATOM 214 CA GLN A 419 -2.792 -2.610 5.749 1.00 0.00 C ATOM 215 C GLN A 419 -2.800 -3.864 6.616 1.00 0.00 C ATOM 216 O GLN A 419 -3.835 -4.244 7.166 1.00 0.00 O ATOM 217 CB GLN A 419 -3.282 -1.410 6.558 1.00 0.00 C ATOM 218 CG GLN A 419 -2.435 -1.131 7.789 1.00 0.00 C ATOM 219 CD GLN A 419 -1.627 0.147 7.665 1.00 0.00 C ATOM 220 OE1 GLN A 419 -2.261 1.276 7.953 1.00 0.00 O flip ATOM 221 NE2 GLN A 419 -0.448 0.117 7.316 1.00 0.00 N flip ATOM 0 H GLN A 419 -4.140 -3.702 4.581 1.00 0.00 H new ATOM 0 HA GLN A 419 -1.774 -2.405 5.419 1.00 0.00 H new ATOM 0 HB2 GLN A 419 -3.285 -0.527 5.919 1.00 0.00 H new ATOM 0 HB3 GLN A 419 -4.313 -1.584 6.866 1.00 0.00 H new ATOM 0 HG2 GLN A 419 -3.083 -1.063 8.663 1.00 0.00 H new ATOM 0 HG3 GLN A 419 -1.759 -1.969 7.957 1.00 0.00 H new ATOM 0 HE21 GLN A 419 -0.001 -0.775 7.104 1.00 0.00 H new ATOM 0 HE22 GLN A 419 0.083 0.984 7.238 1.00 0.00 H new ATOM 230 N LYS A 420 -1.649 -4.512 6.717 1.00 0.00 N ATOM 231 CA LYS A 420 -1.527 -5.739 7.498 1.00 0.00 C ATOM 232 C LYS A 420 -0.379 -5.641 8.496 1.00 0.00 C ATOM 233 O LYS A 420 0.602 -4.944 8.254 1.00 0.00 O ATOM 234 CB LYS A 420 -1.299 -6.923 6.558 1.00 0.00 C ATOM 235 CG LYS A 420 -1.840 -8.239 7.086 1.00 0.00 C ATOM 236 CD LYS A 420 -3.198 -8.565 6.484 1.00 0.00 C ATOM 237 CE LYS A 420 -3.677 -9.955 6.882 1.00 0.00 C ATOM 238 NZ LYS A 420 -2.543 -10.883 7.153 1.00 0.00 N ATOM 0 H LYS A 420 -0.784 -4.210 6.268 1.00 0.00 H new ATOM 0 HA LYS A 420 -2.451 -5.886 8.057 1.00 0.00 H new ATOM 0 HB2 LYS A 420 -1.768 -6.708 5.598 1.00 0.00 H new ATOM 0 HB3 LYS A 420 -0.230 -7.028 6.374 1.00 0.00 H new ATOM 0 HG2 LYS A 420 -1.138 -9.040 6.857 1.00 0.00 H new ATOM 0 HG3 LYS A 420 -1.924 -8.190 8.172 1.00 0.00 H new ATOM 0 HD2 LYS A 420 -3.927 -7.823 6.809 1.00 0.00 H new ATOM 0 HD3 LYS A 420 -3.139 -8.499 5.398 1.00 0.00 H new ATOM 0 HE2 LYS A 420 -4.304 -9.881 7.770 1.00 0.00 H new ATOM 0 HE3 LYS A 420 -4.298 -10.365 6.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 420 -2.906 -11.850 7.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 420 -1.876 -10.858 6.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 420 -2.054 -10.589 8.023 1.00 0.00 H new ATOM 252 N VAL A 421 -0.495 -6.354 9.614 1.00 0.00 N ATOM 253 CA VAL A 421 0.552 -6.347 10.632 1.00 0.00 C ATOM 254 C VAL A 421 1.180 -7.731 10.764 1.00 0.00 C ATOM 255 O VAL A 421 0.504 -8.748 10.616 1.00 0.00 O ATOM 256 CB VAL A 421 0.024 -5.876 12.013 1.00 0.00 C ATOM 257 CG1 VAL A 421 -1.199 -4.984 11.854 1.00 0.00 C ATOM 258 CG2 VAL A 421 -0.291 -7.059 12.924 1.00 0.00 C ATOM 0 H VAL A 421 -1.299 -6.941 9.837 1.00 0.00 H new ATOM 0 HA VAL A 421 1.309 -5.634 10.305 1.00 0.00 H new ATOM 0 HB VAL A 421 0.816 -5.293 12.483 1.00 0.00 H new ATOM 0 HG11 VAL A 421 -1.549 -4.668 12.837 1.00 0.00 H new ATOM 0 HG12 VAL A 421 -0.935 -4.107 11.263 1.00 0.00 H new ATOM 0 HG13 VAL A 421 -1.990 -5.538 11.348 1.00 0.00 H new ATOM 0 HG21 VAL A 421 -0.658 -6.692 13.883 1.00 0.00 H new ATOM 0 HG22 VAL A 421 -1.053 -7.684 12.458 1.00 0.00 H new ATOM 0 HG23 VAL A 421 0.613 -7.647 13.083 1.00 0.00 H new ATOM 268 N VAL A 422 2.478 -7.761 11.038 1.00 0.00 N ATOM 269 CA VAL A 422 3.191 -9.021 11.183 1.00 0.00 C ATOM 270 C VAL A 422 3.863 -9.127 12.548 1.00 0.00 C ATOM 271 O VAL A 422 4.276 -8.111 13.134 1.00 0.00 O ATOM 272 CB VAL A 422 4.259 -9.191 10.086 1.00 0.00 C ATOM 273 CG1 VAL A 422 3.605 -9.522 8.752 1.00 0.00 C ATOM 274 CG2 VAL A 422 5.113 -7.938 9.973 1.00 0.00 C ATOM 0 H VAL A 422 3.056 -6.930 11.164 1.00 0.00 H new ATOM 0 HA VAL A 422 2.448 -9.813 11.087 1.00 0.00 H new ATOM 0 HB VAL A 422 4.909 -10.021 10.362 1.00 0.00 H new ATOM 0 HG11 VAL A 422 4.374 -9.639 7.989 1.00 0.00 H new ATOM 0 HG12 VAL A 422 3.041 -10.450 8.844 1.00 0.00 H new ATOM 0 HG13 VAL A 422 2.931 -8.714 8.467 1.00 0.00 H new ATOM 0 HG21 VAL A 422 5.862 -8.077 9.193 1.00 0.00 H new ATOM 0 HG22 VAL A 422 4.480 -7.088 9.721 1.00 0.00 H new ATOM 0 HG23 VAL A 422 5.611 -7.750 10.924 1.00 0.00 H new ATOM 284 N LYS A 423 3.969 -10.369 13.039 1.00 0.00 N ATOM 285 CA LYS A 423 4.596 -10.650 14.327 1.00 0.00 C ATOM 286 C LYS A 423 6.111 -10.589 14.196 1.00 0.00 C ATOM 287 O LYS A 423 6.632 -10.315 13.115 1.00 0.00 O ATOM 288 CB LYS A 423 4.165 -12.020 14.859 1.00 0.00 C ATOM 289 CG LYS A 423 4.069 -13.097 13.789 1.00 0.00 C ATOM 290 CD LYS A 423 2.629 -13.336 13.365 1.00 0.00 C ATOM 291 CE LYS A 423 2.533 -13.707 11.893 1.00 0.00 C ATOM 292 NZ LYS A 423 1.122 -13.901 11.459 1.00 0.00 N ATOM 0 H LYS A 423 3.624 -11.198 12.555 1.00 0.00 H new ATOM 0 HA LYS A 423 4.270 -9.891 15.039 1.00 0.00 H new ATOM 0 HB2 LYS A 423 4.874 -12.342 15.621 1.00 0.00 H new ATOM 0 HB3 LYS A 423 3.196 -11.920 15.347 1.00 0.00 H new ATOM 0 HG2 LYS A 423 4.660 -12.803 12.922 1.00 0.00 H new ATOM 0 HG3 LYS A 423 4.497 -14.026 14.167 1.00 0.00 H new ATOM 0 HD2 LYS A 423 2.198 -14.133 13.971 1.00 0.00 H new ATOM 0 HD3 LYS A 423 2.040 -12.439 13.554 1.00 0.00 H new ATOM 0 HE2 LYS A 423 2.993 -12.924 11.291 1.00 0.00 H new ATOM 0 HE3 LYS A 423 3.097 -14.622 11.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 423 1.101 -14.153 10.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 423 0.690 -14.666 12.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 423 0.589 -13.020 11.608 1.00 0.00 H new ATOM 306 N GLY A 424 6.823 -10.809 15.301 1.00 0.00 N ATOM 307 CA GLY A 424 8.277 -10.726 15.263 1.00 0.00 C ATOM 308 C GLY A 424 8.742 -9.312 14.946 1.00 0.00 C ATOM 309 O GLY A 424 9.926 -8.989 15.059 1.00 0.00 O ATOM 0 H GLY A 424 6.426 -11.040 16.212 1.00 0.00 H new ATOM 0 HA2 GLY A 424 8.686 -11.039 16.223 1.00 0.00 H new ATOM 0 HA3 GLY A 424 8.663 -11.415 14.512 1.00 0.00 H new ATOM 313 N ASN A 425 7.783 -8.473 14.563 1.00 0.00 N ATOM 314 CA ASN A 425 8.010 -7.083 14.231 1.00 0.00 C ATOM 315 C ASN A 425 6.667 -6.366 14.319 1.00 0.00 C ATOM 316 O ASN A 425 6.205 -5.779 13.345 1.00 0.00 O ATOM 317 CB ASN A 425 8.604 -6.960 12.823 1.00 0.00 C ATOM 318 CG ASN A 425 8.692 -5.523 12.345 1.00 0.00 C ATOM 319 OD1 ASN A 425 8.924 -4.607 13.131 1.00 0.00 O ATOM 320 ND2 ASN A 425 8.501 -5.321 11.047 1.00 0.00 N ATOM 0 H ASN A 425 6.807 -8.754 14.475 1.00 0.00 H new ATOM 0 HA ASN A 425 8.722 -6.633 14.923 1.00 0.00 H new ATOM 0 HB2 ASN A 425 9.600 -7.403 12.814 1.00 0.00 H new ATOM 0 HB3 ASN A 425 7.994 -7.533 12.125 1.00 0.00 H new ATOM 0 HD21 ASN A 425 8.544 -4.376 10.666 1.00 0.00 H new ATOM 0 HD22 ASN A 425 8.311 -6.111 10.430 1.00 0.00 H new ATOM 327 N PRO A 426 6.013 -6.451 15.500 1.00 0.00 N ATOM 328 CA PRO A 426 4.696 -5.857 15.757 1.00 0.00 C ATOM 329 C PRO A 426 4.478 -4.536 15.039 1.00 0.00 C ATOM 330 O PRO A 426 4.457 -3.475 15.664 1.00 0.00 O ATOM 331 CB PRO A 426 4.734 -5.646 17.264 1.00 0.00 C ATOM 332 CG PRO A 426 5.523 -6.801 17.778 1.00 0.00 C ATOM 333 CD PRO A 426 6.512 -7.166 16.694 1.00 0.00 C ATOM 0 HA PRO A 426 3.882 -6.488 15.399 1.00 0.00 H new ATOM 0 HB2 PRO A 426 5.205 -4.697 17.521 1.00 0.00 H new ATOM 0 HB3 PRO A 426 3.730 -5.629 17.689 1.00 0.00 H new ATOM 0 HG2 PRO A 426 6.040 -6.537 18.701 1.00 0.00 H new ATOM 0 HG3 PRO A 426 4.871 -7.644 18.007 1.00 0.00 H new ATOM 0 HD2 PRO A 426 7.523 -6.852 16.954 1.00 0.00 H new ATOM 0 HD3 PRO A 426 6.545 -8.243 16.530 1.00 0.00 H new ATOM 341 N TYR A 427 4.335 -4.601 13.722 1.00 0.00 N ATOM 342 CA TYR A 427 4.148 -3.381 12.944 1.00 0.00 C ATOM 343 C TYR A 427 3.293 -3.603 11.696 1.00 0.00 C ATOM 344 O TYR A 427 3.490 -4.568 10.958 1.00 0.00 O ATOM 345 CB TYR A 427 5.513 -2.808 12.549 1.00 0.00 C ATOM 346 CG TYR A 427 6.230 -2.106 13.684 1.00 0.00 C ATOM 347 CD1 TYR A 427 6.829 -2.827 14.710 1.00 0.00 C ATOM 348 CD2 TYR A 427 6.307 -0.719 13.729 1.00 0.00 C ATOM 349 CE1 TYR A 427 7.481 -2.189 15.748 1.00 0.00 C ATOM 350 CE2 TYR A 427 6.959 -0.073 14.763 1.00 0.00 C ATOM 351 CZ TYR A 427 7.544 -0.812 15.769 1.00 0.00 C ATOM 352 OH TYR A 427 8.192 -0.174 16.800 1.00 0.00 O ATOM 0 H TYR A 427 4.344 -5.464 13.179 1.00 0.00 H new ATOM 0 HA TYR A 427 3.611 -2.672 13.575 1.00 0.00 H new ATOM 0 HB2 TYR A 427 6.143 -3.616 12.178 1.00 0.00 H new ATOM 0 HB3 TYR A 427 5.378 -2.106 11.726 1.00 0.00 H new ATOM 0 HD1 TYR A 427 6.784 -3.906 14.696 1.00 0.00 H new ATOM 0 HD2 TYR A 427 5.850 -0.136 12.943 1.00 0.00 H new ATOM 0 HE1 TYR A 427 7.939 -2.766 16.538 1.00 0.00 H new ATOM 0 HE2 TYR A 427 7.010 1.006 14.782 1.00 0.00 H new ATOM 0 HH TYR A 427 9.000 -0.675 17.038 1.00 0.00 H new ATOM 362 N PRO A 428 2.336 -2.688 11.441 1.00 0.00 N ATOM 363 CA PRO A 428 1.455 -2.761 10.279 1.00 0.00 C ATOM 364 C PRO A 428 2.105 -2.168 9.033 1.00 0.00 C ATOM 365 O PRO A 428 2.604 -1.043 9.057 1.00 0.00 O ATOM 366 CB PRO A 428 0.260 -1.917 10.712 1.00 0.00 C ATOM 367 CG PRO A 428 0.846 -0.870 11.597 1.00 0.00 C ATOM 368 CD PRO A 428 2.046 -1.496 12.267 1.00 0.00 C ATOM 0 HA PRO A 428 1.201 -3.786 10.008 1.00 0.00 H new ATOM 0 HB2 PRO A 428 -0.245 -1.474 9.854 1.00 0.00 H new ATOM 0 HB3 PRO A 428 -0.479 -2.517 11.242 1.00 0.00 H new ATOM 0 HG2 PRO A 428 1.138 0.007 11.019 1.00 0.00 H new ATOM 0 HG3 PRO A 428 0.119 -0.536 12.337 1.00 0.00 H new ATOM 0 HD2 PRO A 428 2.893 -0.811 12.290 1.00 0.00 H new ATOM 0 HD3 PRO A 428 1.829 -1.769 13.300 1.00 0.00 H new ATOM 376 N ARG A 429 2.101 -2.931 7.948 1.00 0.00 N ATOM 377 CA ARG A 429 2.696 -2.479 6.696 1.00 0.00 C ATOM 378 C ARG A 429 1.642 -1.879 5.771 1.00 0.00 C ATOM 379 O ARG A 429 0.449 -1.890 6.074 1.00 0.00 O ATOM 380 CB ARG A 429 3.398 -3.640 5.983 1.00 0.00 C ATOM 381 CG ARG A 429 4.032 -4.657 6.921 1.00 0.00 C ATOM 382 CD ARG A 429 3.299 -5.988 6.879 1.00 0.00 C ATOM 383 NE ARG A 429 3.338 -6.595 5.550 1.00 0.00 N ATOM 384 CZ ARG A 429 4.246 -7.489 5.162 1.00 0.00 C ATOM 385 NH1 ARG A 429 5.214 -7.868 5.988 1.00 0.00 N ATOM 386 NH2 ARG A 429 4.192 -8.000 3.940 1.00 0.00 N ATOM 0 H ARG A 429 1.693 -3.865 7.909 1.00 0.00 H new ATOM 0 HA ARG A 429 3.428 -1.709 6.939 1.00 0.00 H new ATOM 0 HB2 ARG A 429 2.675 -4.151 5.346 1.00 0.00 H new ATOM 0 HB3 ARG A 429 4.170 -3.236 5.328 1.00 0.00 H new ATOM 0 HG2 ARG A 429 5.076 -4.807 6.645 1.00 0.00 H new ATOM 0 HG3 ARG A 429 4.024 -4.268 7.939 1.00 0.00 H new ATOM 0 HD2 ARG A 429 3.746 -6.670 7.602 1.00 0.00 H new ATOM 0 HD3 ARG A 429 2.262 -5.840 7.179 1.00 0.00 H new ATOM 0 HE ARG A 429 2.624 -6.316 4.877 1.00 0.00 H new ATOM 0 HH11 ARG A 429 5.266 -7.474 6.927 1.00 0.00 H new ATOM 0 HH12 ARG A 429 5.905 -8.553 5.683 1.00 0.00 H new ATOM 0 HH21 ARG A 429 3.455 -7.709 3.297 1.00 0.00 H new ATOM 0 HH22 ARG A 429 4.887 -8.685 3.642 1.00 0.00 H new ATOM 400 N SER A 430 2.100 -1.367 4.635 1.00 0.00 N ATOM 401 CA SER A 430 1.218 -0.769 3.640 1.00 0.00 C ATOM 402 C SER A 430 1.662 -1.185 2.244 1.00 0.00 C ATOM 403 O SER A 430 2.853 -1.390 2.005 1.00 0.00 O ATOM 404 CB SER A 430 1.223 0.756 3.763 1.00 0.00 C ATOM 405 OG SER A 430 1.218 1.158 5.122 1.00 0.00 O ATOM 0 H SER A 430 3.087 -1.354 4.378 1.00 0.00 H new ATOM 0 HA SER A 430 0.202 -1.123 3.814 1.00 0.00 H new ATOM 0 HB2 SER A 430 2.103 1.161 3.264 1.00 0.00 H new ATOM 0 HB3 SER A 430 0.351 1.168 3.255 1.00 0.00 H new ATOM 0 HG SER A 430 1.223 2.137 5.174 1.00 0.00 H new ATOM 411 N TYR A 431 0.713 -1.331 1.324 1.00 0.00 N ATOM 412 CA TYR A 431 1.048 -1.743 -0.033 1.00 0.00 C ATOM 413 C TYR A 431 0.785 -0.631 -1.048 1.00 0.00 C ATOM 414 O TYR A 431 -0.362 -0.340 -1.384 1.00 0.00 O ATOM 415 CB TYR A 431 0.261 -3.001 -0.405 1.00 0.00 C ATOM 416 CG TYR A 431 0.579 -4.195 0.473 1.00 0.00 C ATOM 417 CD1 TYR A 431 1.697 -4.981 0.227 1.00 0.00 C ATOM 418 CD2 TYR A 431 -0.238 -4.533 1.546 1.00 0.00 C ATOM 419 CE1 TYR A 431 1.995 -6.071 1.025 1.00 0.00 C ATOM 420 CE2 TYR A 431 0.053 -5.623 2.351 1.00 0.00 C ATOM 421 CZ TYR A 431 1.170 -6.386 2.084 1.00 0.00 C ATOM 422 OH TYR A 431 1.464 -7.470 2.880 1.00 0.00 O ATOM 0 H TYR A 431 -0.281 -1.172 1.491 1.00 0.00 H new ATOM 0 HA TYR A 431 2.115 -1.962 -0.061 1.00 0.00 H new ATOM 0 HB2 TYR A 431 -0.805 -2.785 -0.339 1.00 0.00 H new ATOM 0 HB3 TYR A 431 0.471 -3.257 -1.443 1.00 0.00 H new ATOM 0 HD1 TYR A 431 2.345 -4.737 -0.602 1.00 0.00 H new ATOM 0 HD2 TYR A 431 -1.114 -3.936 1.756 1.00 0.00 H new ATOM 0 HE1 TYR A 431 2.869 -6.672 0.820 1.00 0.00 H new ATOM 0 HE2 TYR A 431 -0.591 -5.873 3.182 1.00 0.00 H new ATOM 0 HH TYR A 431 0.785 -7.554 3.582 1.00 0.00 H new ATOM 432 N TYR A 432 1.864 -0.019 -1.534 1.00 0.00 N ATOM 433 CA TYR A 432 1.771 1.056 -2.519 1.00 0.00 C ATOM 434 C TYR A 432 2.080 0.520 -3.913 1.00 0.00 C ATOM 435 O TYR A 432 3.163 -0.008 -4.148 1.00 0.00 O ATOM 436 CB TYR A 432 2.758 2.174 -2.174 1.00 0.00 C ATOM 437 CG TYR A 432 2.269 3.120 -1.103 1.00 0.00 C ATOM 438 CD1 TYR A 432 1.453 4.195 -1.424 1.00 0.00 C ATOM 439 CD2 TYR A 432 2.627 2.938 0.226 1.00 0.00 C ATOM 440 CE1 TYR A 432 1.004 5.066 -0.446 1.00 0.00 C ATOM 441 CE2 TYR A 432 2.184 3.803 1.210 1.00 0.00 C ATOM 442 CZ TYR A 432 1.373 4.864 0.868 1.00 0.00 C ATOM 443 OH TYR A 432 0.929 5.728 1.844 1.00 0.00 O ATOM 0 H TYR A 432 2.818 -0.252 -1.259 1.00 0.00 H new ATOM 0 HA TYR A 432 0.756 1.454 -2.503 1.00 0.00 H new ATOM 0 HB2 TYR A 432 3.697 1.727 -1.848 1.00 0.00 H new ATOM 0 HB3 TYR A 432 2.974 2.745 -3.077 1.00 0.00 H new ATOM 0 HD1 TYR A 432 1.164 4.355 -2.452 1.00 0.00 H new ATOM 0 HD2 TYR A 432 3.262 2.107 0.496 1.00 0.00 H new ATOM 0 HE1 TYR A 432 0.369 5.899 -0.710 1.00 0.00 H new ATOM 0 HE2 TYR A 432 2.472 3.648 2.239 1.00 0.00 H new ATOM 0 HH TYR A 432 1.278 5.445 2.715 1.00 0.00 H new ATOM 453 N LYS A 433 1.131 0.647 -4.836 1.00 0.00 N ATOM 454 CA LYS A 433 1.338 0.154 -6.196 1.00 0.00 C ATOM 455 C LYS A 433 1.333 1.286 -7.222 1.00 0.00 C ATOM 456 O LYS A 433 0.363 2.035 -7.332 1.00 0.00 O ATOM 457 CB LYS A 433 0.273 -0.883 -6.557 1.00 0.00 C ATOM 458 CG LYS A 433 -1.140 -0.323 -6.595 1.00 0.00 C ATOM 459 CD LYS A 433 -2.172 -1.415 -6.361 1.00 0.00 C ATOM 460 CE LYS A 433 -2.551 -2.115 -7.655 1.00 0.00 C ATOM 461 NZ LYS A 433 -2.853 -3.556 -7.438 1.00 0.00 N ATOM 0 H LYS A 433 0.223 1.081 -4.672 1.00 0.00 H new ATOM 0 HA LYS A 433 2.322 -0.314 -6.223 1.00 0.00 H new ATOM 0 HB2 LYS A 433 0.511 -1.311 -7.531 1.00 0.00 H new ATOM 0 HB3 LYS A 433 0.312 -1.697 -5.833 1.00 0.00 H new ATOM 0 HG2 LYS A 433 -1.248 0.451 -5.835 1.00 0.00 H new ATOM 0 HG3 LYS A 433 -1.320 0.150 -7.560 1.00 0.00 H new ATOM 0 HD2 LYS A 433 -1.776 -2.145 -5.655 1.00 0.00 H new ATOM 0 HD3 LYS A 433 -3.063 -0.982 -5.906 1.00 0.00 H new ATOM 0 HE2 LYS A 433 -3.420 -1.624 -8.093 1.00 0.00 H new ATOM 0 HE3 LYS A 433 -1.736 -2.019 -8.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 433 -3.107 -3.998 -8.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 433 -2.016 -4.031 -7.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 433 -3.648 -3.648 -6.773 1.00 0.00 H new ATOM 475 N CYS A 434 2.427 1.393 -7.973 1.00 0.00 N ATOM 476 CA CYS A 434 2.565 2.421 -8.999 1.00 0.00 C ATOM 477 C CYS A 434 1.678 2.111 -10.200 1.00 0.00 C ATOM 478 O CYS A 434 1.786 1.047 -10.809 1.00 0.00 O ATOM 479 CB CYS A 434 4.033 2.534 -9.440 1.00 0.00 C ATOM 480 SG CYS A 434 4.290 3.303 -11.065 1.00 0.00 S ATOM 0 H CYS A 434 3.235 0.776 -7.888 1.00 0.00 H new ATOM 0 HA CYS A 434 2.247 3.373 -8.575 1.00 0.00 H new ATOM 0 HB2 CYS A 434 4.578 3.110 -8.692 1.00 0.00 H new ATOM 0 HB3 CYS A 434 4.470 1.536 -9.454 1.00 0.00 H new ATOM 0 HG CYS A 434 4.257 2.388 -11.988 1.00 0.00 H new ATOM 485 N THR A 435 0.819 3.058 -10.544 1.00 0.00 N ATOM 486 CA THR A 435 -0.072 2.906 -11.683 1.00 0.00 C ATOM 487 C THR A 435 0.386 3.808 -12.818 1.00 0.00 C ATOM 488 O THR A 435 1.110 4.778 -12.591 1.00 0.00 O ATOM 489 CB THR A 435 -1.528 3.249 -11.314 1.00 0.00 C ATOM 490 OG1 THR A 435 -1.678 4.667 -11.172 1.00 0.00 O ATOM 491 CG2 THR A 435 -1.934 2.561 -10.019 1.00 0.00 C ATOM 0 H THR A 435 0.720 3.944 -10.048 1.00 0.00 H new ATOM 0 HA THR A 435 -0.037 1.863 -11.996 1.00 0.00 H new ATOM 0 HB THR A 435 -2.175 2.894 -12.116 1.00 0.00 H new ATOM 0 HG1 THR A 435 -2.607 4.876 -10.939 1.00 0.00 H new ATOM 0 HG21 THR A 435 -2.966 2.818 -9.778 1.00 0.00 H new ATOM 0 HG22 THR A 435 -1.847 1.481 -10.138 1.00 0.00 H new ATOM 0 HG23 THR A 435 -1.280 2.891 -9.211 1.00 0.00 H new ATOM 499 N THR A 436 -0.040 3.502 -14.035 1.00 0.00 N ATOM 500 CA THR A 436 0.331 4.306 -15.191 1.00 0.00 C ATOM 501 C THR A 436 -0.305 3.739 -16.457 1.00 0.00 C ATOM 502 O THR A 436 -0.410 2.524 -16.605 1.00 0.00 O ATOM 503 CB THR A 436 1.861 4.360 -15.379 1.00 0.00 C ATOM 504 OG1 THR A 436 2.504 3.456 -14.472 1.00 0.00 O ATOM 505 CG2 THR A 436 2.384 5.767 -15.150 1.00 0.00 C ATOM 0 H THR A 436 -0.641 2.706 -14.247 1.00 0.00 H new ATOM 0 HA THR A 436 -0.034 5.317 -15.012 1.00 0.00 H new ATOM 0 HB THR A 436 2.086 4.065 -16.404 1.00 0.00 H new ATOM 0 HG1 THR A 436 3.471 3.465 -14.632 1.00 0.00 H new ATOM 0 HG21 THR A 436 3.465 5.780 -15.288 1.00 0.00 H new ATOM 0 HG22 THR A 436 1.919 6.448 -15.862 1.00 0.00 H new ATOM 0 HG23 THR A 436 2.144 6.084 -14.135 1.00 0.00 H new ATOM 513 N PRO A 437 -0.738 4.608 -17.391 1.00 0.00 N ATOM 514 CA PRO A 437 -1.358 4.161 -18.642 1.00 0.00 C ATOM 515 C PRO A 437 -0.471 3.173 -19.390 1.00 0.00 C ATOM 516 O PRO A 437 0.266 3.554 -20.301 1.00 0.00 O ATOM 517 CB PRO A 437 -1.518 5.452 -19.449 1.00 0.00 C ATOM 518 CG PRO A 437 -1.536 6.541 -18.434 1.00 0.00 C ATOM 519 CD PRO A 437 -0.656 6.078 -17.307 1.00 0.00 C ATOM 0 HA PRO A 437 -2.299 3.639 -18.470 1.00 0.00 H new ATOM 0 HB2 PRO A 437 -0.696 5.582 -20.153 1.00 0.00 H new ATOM 0 HB3 PRO A 437 -2.439 5.441 -20.033 1.00 0.00 H new ATOM 0 HG2 PRO A 437 -1.166 7.475 -18.858 1.00 0.00 H new ATOM 0 HG3 PRO A 437 -2.551 6.730 -18.083 1.00 0.00 H new ATOM 0 HD2 PRO A 437 0.368 6.431 -17.426 1.00 0.00 H new ATOM 0 HD3 PRO A 437 -1.010 6.446 -16.344 1.00 0.00 H new ATOM 527 N GLY A 438 -0.537 1.906 -18.997 1.00 0.00 N ATOM 528 CA GLY A 438 0.274 0.890 -19.638 1.00 0.00 C ATOM 529 C GLY A 438 1.349 0.333 -18.722 1.00 0.00 C ATOM 530 O GLY A 438 2.154 -0.500 -19.143 1.00 0.00 O ATOM 0 H GLY A 438 -1.138 1.565 -18.246 1.00 0.00 H new ATOM 0 HA2 GLY A 438 -0.369 0.076 -19.973 1.00 0.00 H new ATOM 0 HA3 GLY A 438 0.743 1.313 -20.527 1.00 0.00 H new ATOM 534 N CYS A 439 1.374 0.789 -17.468 1.00 0.00 N ATOM 535 CA CYS A 439 2.373 0.318 -16.513 1.00 0.00 C ATOM 536 C CYS A 439 1.750 0.016 -15.151 1.00 0.00 C ATOM 537 O CYS A 439 0.771 0.647 -14.738 1.00 0.00 O ATOM 538 CB CYS A 439 3.485 1.357 -16.364 1.00 0.00 C ATOM 539 SG CYS A 439 4.570 1.118 -14.931 1.00 0.00 S ATOM 0 H CYS A 439 0.720 1.477 -17.095 1.00 0.00 H new ATOM 0 HA CYS A 439 2.794 -0.610 -16.899 1.00 0.00 H new ATOM 0 HB2 CYS A 439 4.094 1.347 -17.268 1.00 0.00 H new ATOM 0 HB3 CYS A 439 3.031 2.346 -16.296 1.00 0.00 H new ATOM 0 HG CYS A 439 5.011 2.271 -14.523 1.00 0.00 H new ATOM 544 N GLY A 440 2.348 -0.953 -14.461 1.00 0.00 N ATOM 545 CA GLY A 440 1.876 -1.348 -13.147 1.00 0.00 C ATOM 546 C GLY A 440 2.974 -1.976 -12.308 1.00 0.00 C ATOM 547 O GLY A 440 3.406 -3.098 -12.577 1.00 0.00 O ATOM 0 H GLY A 440 3.159 -1.475 -14.794 1.00 0.00 H new ATOM 0 HA2 GLY A 440 1.479 -0.476 -12.628 1.00 0.00 H new ATOM 0 HA3 GLY A 440 1.054 -2.056 -13.256 1.00 0.00 H new ATOM 551 N VAL A 441 3.425 -1.253 -11.289 1.00 0.00 N ATOM 552 CA VAL A 441 4.478 -1.741 -10.403 1.00 0.00 C ATOM 553 C VAL A 441 4.009 -1.703 -8.953 1.00 0.00 C ATOM 554 O VAL A 441 3.128 -0.921 -8.603 1.00 0.00 O ATOM 555 CB VAL A 441 5.767 -0.902 -10.556 1.00 0.00 C ATOM 556 CG1 VAL A 441 6.692 -1.075 -9.356 1.00 0.00 C ATOM 557 CG2 VAL A 441 6.485 -1.278 -11.840 1.00 0.00 C ATOM 0 H VAL A 441 3.077 -0.323 -11.055 1.00 0.00 H new ATOM 0 HA VAL A 441 4.700 -2.771 -10.683 1.00 0.00 H new ATOM 0 HB VAL A 441 5.482 0.149 -10.603 1.00 0.00 H new ATOM 0 HG11 VAL A 441 7.588 -0.471 -9.497 1.00 0.00 H new ATOM 0 HG12 VAL A 441 6.177 -0.754 -8.450 1.00 0.00 H new ATOM 0 HG13 VAL A 441 6.973 -2.124 -9.261 1.00 0.00 H new ATOM 0 HG21 VAL A 441 7.392 -0.681 -11.938 1.00 0.00 H new ATOM 0 HG22 VAL A 441 6.748 -2.336 -11.814 1.00 0.00 H new ATOM 0 HG23 VAL A 441 5.832 -1.088 -12.691 1.00 0.00 H new ATOM 567 N ARG A 442 4.590 -2.552 -8.112 1.00 0.00 N ATOM 568 CA ARG A 442 4.206 -2.602 -6.706 1.00 0.00 C ATOM 569 C ARG A 442 5.366 -2.205 -5.798 1.00 0.00 C ATOM 570 O ARG A 442 6.530 -2.474 -6.099 1.00 0.00 O ATOM 571 CB ARG A 442 3.709 -4.002 -6.343 1.00 0.00 C ATOM 572 CG ARG A 442 2.198 -4.151 -6.434 1.00 0.00 C ATOM 573 CD ARG A 442 1.793 -5.579 -6.763 1.00 0.00 C ATOM 574 NE ARG A 442 2.507 -6.099 -7.928 1.00 0.00 N ATOM 575 CZ ARG A 442 3.531 -6.951 -7.860 1.00 0.00 C ATOM 576 NH1 ARG A 442 3.981 -7.377 -6.686 1.00 0.00 N ATOM 577 NH2 ARG A 442 4.111 -7.374 -8.975 1.00 0.00 N ATOM 0 H ARG A 442 5.323 -3.210 -8.377 1.00 0.00 H new ATOM 0 HA ARG A 442 3.399 -1.885 -6.554 1.00 0.00 H new ATOM 0 HB2 ARG A 442 4.179 -4.729 -7.006 1.00 0.00 H new ATOM 0 HB3 ARG A 442 4.030 -4.241 -5.329 1.00 0.00 H new ATOM 0 HG2 ARG A 442 1.745 -3.853 -5.488 1.00 0.00 H new ATOM 0 HG3 ARG A 442 1.811 -3.478 -7.199 1.00 0.00 H new ATOM 0 HD2 ARG A 442 1.990 -6.219 -5.903 1.00 0.00 H new ATOM 0 HD3 ARG A 442 0.720 -5.617 -6.949 1.00 0.00 H new ATOM 0 HE ARG A 442 2.203 -5.791 -8.851 1.00 0.00 H new ATOM 0 HH11 ARG A 442 3.543 -7.053 -5.824 1.00 0.00 H new ATOM 0 HH12 ARG A 442 4.765 -8.029 -6.646 1.00 0.00 H new ATOM 0 HH21 ARG A 442 3.774 -7.048 -9.881 1.00 0.00 H new ATOM 0 HH22 ARG A 442 4.894 -8.026 -8.927 1.00 0.00 H new ATOM 591 N LYS A 443 5.030 -1.567 -4.682 1.00 0.00 N ATOM 592 CA LYS A 443 6.020 -1.123 -3.708 1.00 0.00 C ATOM 593 C LYS A 443 5.537 -1.429 -2.292 1.00 0.00 C ATOM 594 O LYS A 443 4.357 -1.268 -1.983 1.00 0.00 O ATOM 595 CB LYS A 443 6.286 0.377 -3.872 1.00 0.00 C ATOM 596 CG LYS A 443 7.102 0.992 -2.746 1.00 0.00 C ATOM 597 CD LYS A 443 7.496 2.426 -3.066 1.00 0.00 C ATOM 598 CE LYS A 443 6.636 3.426 -2.310 1.00 0.00 C ATOM 599 NZ LYS A 443 7.088 4.828 -2.533 1.00 0.00 N ATOM 0 H LYS A 443 4.068 -1.344 -4.428 1.00 0.00 H new ATOM 0 HA LYS A 443 6.952 -1.661 -3.881 1.00 0.00 H new ATOM 0 HB2 LYS A 443 6.807 0.541 -4.815 1.00 0.00 H new ATOM 0 HB3 LYS A 443 5.331 0.899 -3.941 1.00 0.00 H new ATOM 0 HG2 LYS A 443 6.525 0.969 -1.822 1.00 0.00 H new ATOM 0 HG3 LYS A 443 7.999 0.396 -2.577 1.00 0.00 H new ATOM 0 HD2 LYS A 443 8.544 2.581 -2.811 1.00 0.00 H new ATOM 0 HD3 LYS A 443 7.400 2.600 -4.138 1.00 0.00 H new ATOM 0 HE2 LYS A 443 5.598 3.325 -2.627 1.00 0.00 H new ATOM 0 HE3 LYS A 443 6.668 3.200 -1.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 443 6.476 5.479 -2.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 443 8.070 4.932 -2.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 443 7.034 5.053 -3.547 1.00 0.00 H new ATOM 613 N HIS A 444 6.449 -1.887 -1.443 1.00 0.00 N ATOM 614 CA HIS A 444 6.106 -2.234 -0.068 1.00 0.00 C ATOM 615 C HIS A 444 6.754 -1.263 0.921 1.00 0.00 C ATOM 616 O HIS A 444 7.890 -0.828 0.727 1.00 0.00 O ATOM 617 CB HIS A 444 6.542 -3.679 0.214 1.00 0.00 C ATOM 618 CG HIS A 444 6.760 -3.998 1.662 1.00 0.00 C ATOM 619 ND1 HIS A 444 8.012 -4.207 2.203 1.00 0.00 N ATOM 620 CD2 HIS A 444 5.880 -4.158 2.680 1.00 0.00 C ATOM 621 CE1 HIS A 444 7.894 -4.482 3.487 1.00 0.00 C ATOM 622 NE2 HIS A 444 6.611 -4.457 3.803 1.00 0.00 N ATOM 0 H HIS A 444 7.431 -2.027 -1.681 1.00 0.00 H new ATOM 0 HA HIS A 444 5.026 -2.155 0.061 1.00 0.00 H new ATOM 0 HB2 HIS A 444 5.786 -4.356 -0.183 1.00 0.00 H new ATOM 0 HB3 HIS A 444 7.465 -3.878 -0.330 1.00 0.00 H new ATOM 0 HD2 HIS A 444 4.806 -4.067 2.619 1.00 0.00 H new ATOM 0 HE1 HIS A 444 8.708 -4.692 4.165 1.00 0.00 H new ATOM 0 HE2 HIS A 444 6.226 -4.632 4.731 1.00 0.00 H new ATOM 631 N VAL A 445 6.018 -0.929 1.979 1.00 0.00 N ATOM 632 CA VAL A 445 6.511 -0.009 3.000 1.00 0.00 C ATOM 633 C VAL A 445 6.298 -0.585 4.399 1.00 0.00 C ATOM 634 O VAL A 445 5.171 -0.892 4.788 1.00 0.00 O ATOM 635 CB VAL A 445 5.800 1.356 2.899 1.00 0.00 C ATOM 636 CG1 VAL A 445 6.328 2.326 3.946 1.00 0.00 C ATOM 637 CG2 VAL A 445 5.959 1.937 1.502 1.00 0.00 C ATOM 0 H VAL A 445 5.077 -1.283 2.151 1.00 0.00 H new ATOM 0 HA VAL A 445 7.578 0.130 2.828 1.00 0.00 H new ATOM 0 HB VAL A 445 4.738 1.200 3.091 1.00 0.00 H new ATOM 0 HG11 VAL A 445 5.810 3.280 3.852 1.00 0.00 H new ATOM 0 HG12 VAL A 445 6.156 1.916 4.941 1.00 0.00 H new ATOM 0 HG13 VAL A 445 7.397 2.477 3.795 1.00 0.00 H new ATOM 0 HG21 VAL A 445 5.451 2.900 1.449 1.00 0.00 H new ATOM 0 HG22 VAL A 445 7.018 2.072 1.283 1.00 0.00 H new ATOM 0 HG23 VAL A 445 5.522 1.255 0.772 1.00 0.00 H new ATOM 647 N GLU A 446 7.389 -0.743 5.145 1.00 0.00 N ATOM 648 CA GLU A 446 7.329 -1.299 6.493 1.00 0.00 C ATOM 649 C GLU A 446 8.202 -0.494 7.456 1.00 0.00 C ATOM 650 O GLU A 446 9.204 0.093 7.052 1.00 0.00 O ATOM 651 CB GLU A 446 7.804 -2.757 6.464 1.00 0.00 C ATOM 652 CG GLU A 446 7.181 -3.648 7.528 1.00 0.00 C ATOM 653 CD GLU A 446 7.378 -5.123 7.237 1.00 0.00 C ATOM 654 OE1 GLU A 446 7.631 -5.467 6.063 1.00 0.00 O ATOM 655 OE2 GLU A 446 7.281 -5.933 8.182 1.00 0.00 O ATOM 0 H GLU A 446 8.328 -0.492 4.836 1.00 0.00 H new ATOM 0 HA GLU A 446 6.298 -1.251 6.843 1.00 0.00 H new ATOM 0 HB2 GLU A 446 7.584 -3.177 5.483 1.00 0.00 H new ATOM 0 HB3 GLU A 446 8.887 -2.775 6.583 1.00 0.00 H new ATOM 0 HG2 GLU A 446 7.618 -3.411 8.498 1.00 0.00 H new ATOM 0 HG3 GLU A 446 6.115 -3.434 7.598 1.00 0.00 H new ATOM 662 N ARG A 447 7.832 -0.493 8.734 1.00 0.00 N ATOM 663 CA ARG A 447 8.603 0.214 9.746 1.00 0.00 C ATOM 664 C ARG A 447 9.525 -0.768 10.466 1.00 0.00 C ATOM 665 O ARG A 447 9.323 -1.980 10.390 1.00 0.00 O ATOM 666 CB ARG A 447 7.669 0.899 10.747 1.00 0.00 C ATOM 667 CG ARG A 447 6.761 1.942 10.114 1.00 0.00 C ATOM 668 CD ARG A 447 5.292 1.624 10.347 1.00 0.00 C ATOM 669 NE ARG A 447 4.450 2.066 9.238 1.00 0.00 N ATOM 670 CZ ARG A 447 3.144 2.301 9.345 1.00 0.00 C ATOM 671 NH1 ARG A 447 2.528 2.152 10.512 1.00 0.00 N ATOM 672 NH2 ARG A 447 2.451 2.687 8.283 1.00 0.00 N ATOM 0 H ARG A 447 7.005 -0.973 9.090 1.00 0.00 H new ATOM 0 HA ARG A 447 9.207 0.981 9.262 1.00 0.00 H new ATOM 0 HB2 ARG A 447 7.055 0.142 11.235 1.00 0.00 H new ATOM 0 HB3 ARG A 447 8.268 1.374 11.524 1.00 0.00 H new ATOM 0 HG2 ARG A 447 6.991 2.924 10.528 1.00 0.00 H new ATOM 0 HG3 ARG A 447 6.957 1.993 9.043 1.00 0.00 H new ATOM 0 HD2 ARG A 447 5.172 0.550 10.486 1.00 0.00 H new ATOM 0 HD3 ARG A 447 4.959 2.104 11.267 1.00 0.00 H new ATOM 0 HE ARG A 447 4.889 2.203 8.327 1.00 0.00 H new ATOM 0 HH11 ARG A 447 3.056 1.856 11.333 1.00 0.00 H new ATOM 0 HH12 ARG A 447 1.527 2.334 10.587 1.00 0.00 H new ATOM 0 HH21 ARG A 447 2.918 2.804 7.384 1.00 0.00 H new ATOM 0 HH22 ARG A 447 1.450 2.867 8.365 1.00 0.00 H new ATOM 686 N ALA A 448 10.540 -0.253 11.152 1.00 0.00 N ATOM 687 CA ALA A 448 11.480 -1.111 11.865 1.00 0.00 C ATOM 688 C ALA A 448 10.960 -1.471 13.258 1.00 0.00 C ATOM 689 O ALA A 448 10.529 -0.604 14.016 1.00 0.00 O ATOM 690 CB ALA A 448 12.844 -0.443 11.945 1.00 0.00 C ATOM 0 H ALA A 448 10.732 0.746 11.229 1.00 0.00 H new ATOM 0 HA ALA A 448 11.583 -2.042 11.307 1.00 0.00 H new ATOM 0 HB1 ALA A 448 13.537 -1.093 12.479 1.00 0.00 H new ATOM 0 HB2 ALA A 448 13.220 -0.262 10.938 1.00 0.00 H new ATOM 0 HB3 ALA A 448 12.754 0.505 12.475 1.00 0.00 H new ATOM 696 N ALA A 449 10.993 -2.765 13.572 1.00 0.00 N ATOM 697 CA ALA A 449 10.516 -3.273 14.859 1.00 0.00 C ATOM 698 C ALA A 449 10.973 -2.408 16.035 1.00 0.00 C ATOM 699 O ALA A 449 10.177 -2.072 16.912 1.00 0.00 O ATOM 700 CB ALA A 449 10.967 -4.712 15.056 1.00 0.00 C ATOM 0 H ALA A 449 11.349 -3.488 12.946 1.00 0.00 H new ATOM 0 HA ALA A 449 9.427 -3.233 14.837 1.00 0.00 H new ATOM 0 HB1 ALA A 449 10.606 -5.078 16.017 1.00 0.00 H new ATOM 0 HB2 ALA A 449 10.563 -5.333 14.256 1.00 0.00 H new ATOM 0 HB3 ALA A 449 12.056 -4.758 15.036 1.00 0.00 H new ATOM 706 N THR A 450 12.252 -2.053 16.050 1.00 0.00 N ATOM 707 CA THR A 450 12.797 -1.231 17.125 1.00 0.00 C ATOM 708 C THR A 450 12.820 0.245 16.737 1.00 0.00 C ATOM 709 O THR A 450 12.853 1.125 17.598 1.00 0.00 O ATOM 710 CB THR A 450 14.220 -1.674 17.513 1.00 0.00 C ATOM 711 OG1 THR A 450 14.723 -0.845 18.568 1.00 0.00 O ATOM 712 CG2 THR A 450 15.161 -1.606 16.319 1.00 0.00 C ATOM 0 H THR A 450 12.929 -2.319 15.335 1.00 0.00 H new ATOM 0 HA THR A 450 12.140 -1.366 17.984 1.00 0.00 H new ATOM 0 HB THR A 450 14.168 -2.708 17.854 1.00 0.00 H new ATOM 0 HG1 THR A 450 15.628 -1.135 18.809 1.00 0.00 H new ATOM 0 HG21 THR A 450 16.158 -1.924 16.623 1.00 0.00 H new ATOM 0 HG22 THR A 450 14.795 -2.263 15.530 1.00 0.00 H new ATOM 0 HG23 THR A 450 15.205 -0.582 15.948 1.00 0.00 H new ATOM 720 N ASP A 451 12.808 0.507 15.435 1.00 0.00 N ATOM 721 CA ASP A 451 12.834 1.875 14.931 1.00 0.00 C ATOM 722 C ASP A 451 11.630 2.163 14.037 1.00 0.00 C ATOM 723 O ASP A 451 11.632 1.823 12.854 1.00 0.00 O ATOM 724 CB ASP A 451 14.128 2.131 14.159 1.00 0.00 C ATOM 725 CG ASP A 451 14.437 3.609 14.024 1.00 0.00 C ATOM 726 OD1 ASP A 451 13.491 4.422 14.093 1.00 0.00 O ATOM 727 OD2 ASP A 451 15.625 3.954 13.849 1.00 0.00 O ATOM 0 H ASP A 451 12.780 -0.210 14.710 1.00 0.00 H new ATOM 0 HA ASP A 451 12.788 2.546 15.789 1.00 0.00 H new ATOM 0 HB2 ASP A 451 14.955 1.634 14.666 1.00 0.00 H new ATOM 0 HB3 ASP A 451 14.050 1.687 13.167 1.00 0.00 H new ATOM 732 N PRO A 452 10.584 2.804 14.587 1.00 0.00 N ATOM 733 CA PRO A 452 9.380 3.143 13.821 1.00 0.00 C ATOM 734 C PRO A 452 9.637 4.252 12.802 1.00 0.00 C ATOM 735 O PRO A 452 8.771 4.568 11.987 1.00 0.00 O ATOM 736 CB PRO A 452 8.399 3.622 14.894 1.00 0.00 C ATOM 737 CG PRO A 452 9.263 4.121 15.999 1.00 0.00 C ATOM 738 CD PRO A 452 10.494 3.258 15.989 1.00 0.00 C ATOM 0 HA PRO A 452 9.015 2.297 13.238 1.00 0.00 H new ATOM 0 HB2 PRO A 452 7.749 4.410 14.513 1.00 0.00 H new ATOM 0 HB3 PRO A 452 7.754 2.811 15.231 1.00 0.00 H new ATOM 0 HG2 PRO A 452 9.521 5.169 15.849 1.00 0.00 H new ATOM 0 HG3 PRO A 452 8.748 4.054 16.957 1.00 0.00 H new ATOM 0 HD2 PRO A 452 11.380 3.819 16.287 1.00 0.00 H new ATOM 0 HD3 PRO A 452 10.401 2.418 16.678 1.00 0.00 H new ATOM 746 N LYS A 453 10.829 4.843 12.857 1.00 0.00 N ATOM 747 CA LYS A 453 11.193 5.919 11.941 1.00 0.00 C ATOM 748 C LYS A 453 12.102 5.418 10.819 1.00 0.00 C ATOM 749 O LYS A 453 12.367 6.142 9.860 1.00 0.00 O ATOM 750 CB LYS A 453 11.886 7.051 12.702 1.00 0.00 C ATOM 751 CG LYS A 453 11.278 7.329 14.068 1.00 0.00 C ATOM 752 CD LYS A 453 11.941 8.520 14.745 1.00 0.00 C ATOM 753 CE LYS A 453 13.432 8.291 14.944 1.00 0.00 C ATOM 754 NZ LYS A 453 13.705 7.152 15.865 1.00 0.00 N ATOM 0 H LYS A 453 11.558 4.594 13.526 1.00 0.00 H new ATOM 0 HA LYS A 453 10.274 6.294 11.491 1.00 0.00 H new ATOM 0 HB2 LYS A 453 12.940 6.802 12.827 1.00 0.00 H new ATOM 0 HB3 LYS A 453 11.842 7.960 12.102 1.00 0.00 H new ATOM 0 HG2 LYS A 453 10.210 7.519 13.960 1.00 0.00 H new ATOM 0 HG3 LYS A 453 11.382 6.447 14.699 1.00 0.00 H new ATOM 0 HD2 LYS A 453 11.787 9.415 14.142 1.00 0.00 H new ATOM 0 HD3 LYS A 453 11.468 8.701 15.710 1.00 0.00 H new ATOM 0 HE2 LYS A 453 13.901 8.097 13.979 1.00 0.00 H new ATOM 0 HE3 LYS A 453 13.888 9.197 15.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 453 14.659 7.251 16.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 453 13.005 7.152 16.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 453 13.642 6.257 15.339 1.00 0.00 H new ATOM 768 N ALA A 454 12.578 4.179 10.937 1.00 0.00 N ATOM 769 CA ALA A 454 13.454 3.601 9.923 1.00 0.00 C ATOM 770 C ALA A 454 12.644 2.868 8.862 1.00 0.00 C ATOM 771 O ALA A 454 12.835 1.677 8.619 1.00 0.00 O ATOM 772 CB ALA A 454 14.452 2.663 10.561 1.00 0.00 C ATOM 0 H ALA A 454 12.372 3.560 11.721 1.00 0.00 H new ATOM 0 HA ALA A 454 13.997 4.413 9.439 1.00 0.00 H new ATOM 0 HB1 ALA A 454 15.098 2.240 9.791 1.00 0.00 H new ATOM 0 HB2 ALA A 454 15.058 3.212 11.282 1.00 0.00 H new ATOM 0 HB3 ALA A 454 13.921 1.859 11.071 1.00 0.00 H new ATOM 778 N VAL A 455 11.736 3.601 8.247 1.00 0.00 N ATOM 779 CA VAL A 455 10.865 3.057 7.210 1.00 0.00 C ATOM 780 C VAL A 455 11.657 2.322 6.126 1.00 0.00 C ATOM 781 O VAL A 455 12.708 2.785 5.684 1.00 0.00 O ATOM 782 CB VAL A 455 10.026 4.171 6.554 1.00 0.00 C ATOM 783 CG1 VAL A 455 9.058 3.590 5.534 1.00 0.00 C ATOM 784 CG2 VAL A 455 9.279 4.965 7.615 1.00 0.00 C ATOM 0 H VAL A 455 11.577 4.588 8.448 1.00 0.00 H new ATOM 0 HA VAL A 455 10.204 2.343 7.701 1.00 0.00 H new ATOM 0 HB VAL A 455 10.702 4.846 6.029 1.00 0.00 H new ATOM 0 HG11 VAL A 455 8.477 4.395 5.084 1.00 0.00 H new ATOM 0 HG12 VAL A 455 9.617 3.069 4.757 1.00 0.00 H new ATOM 0 HG13 VAL A 455 8.385 2.889 6.029 1.00 0.00 H new ATOM 0 HG21 VAL A 455 8.691 5.748 7.137 1.00 0.00 H new ATOM 0 HG22 VAL A 455 8.616 4.300 8.168 1.00 0.00 H new ATOM 0 HG23 VAL A 455 9.994 5.417 8.302 1.00 0.00 H new ATOM 794 N VAL A 456 11.128 1.179 5.702 1.00 0.00 N ATOM 795 CA VAL A 456 11.757 0.369 4.665 1.00 0.00 C ATOM 796 C VAL A 456 10.917 0.400 3.388 1.00 0.00 C ATOM 797 O VAL A 456 9.688 0.438 3.453 1.00 0.00 O ATOM 798 CB VAL A 456 11.971 -1.093 5.123 1.00 0.00 C ATOM 799 CG1 VAL A 456 12.588 -1.130 6.514 1.00 0.00 C ATOM 800 CG2 VAL A 456 10.668 -1.881 5.094 1.00 0.00 C ATOM 0 H VAL A 456 10.257 0.790 6.064 1.00 0.00 H new ATOM 0 HA VAL A 456 12.738 0.799 4.465 1.00 0.00 H new ATOM 0 HB VAL A 456 12.660 -1.565 4.422 1.00 0.00 H new ATOM 0 HG11 VAL A 456 12.732 -2.166 6.821 1.00 0.00 H new ATOM 0 HG12 VAL A 456 13.551 -0.619 6.499 1.00 0.00 H new ATOM 0 HG13 VAL A 456 11.924 -0.631 7.220 1.00 0.00 H new ATOM 0 HG21 VAL A 456 10.854 -2.904 5.421 1.00 0.00 H new ATOM 0 HG22 VAL A 456 9.944 -1.412 5.761 1.00 0.00 H new ATOM 0 HG23 VAL A 456 10.272 -1.892 4.079 1.00 0.00 H new ATOM 810 N THR A 457 11.576 0.389 2.235 1.00 0.00 N ATOM 811 CA THR A 457 10.863 0.420 0.961 1.00 0.00 C ATOM 812 C THR A 457 11.389 -0.637 -0.005 1.00 0.00 C ATOM 813 O THR A 457 12.578 -0.663 -0.329 1.00 0.00 O ATOM 814 CB THR A 457 10.965 1.804 0.293 1.00 0.00 C ATOM 815 OG1 THR A 457 11.271 2.801 1.274 1.00 0.00 O ATOM 816 CG2 THR A 457 9.664 2.160 -0.411 1.00 0.00 C ATOM 0 H THR A 457 12.592 0.359 2.154 1.00 0.00 H new ATOM 0 HA THR A 457 9.818 0.206 1.187 1.00 0.00 H new ATOM 0 HB THR A 457 11.764 1.768 -0.448 1.00 0.00 H new ATOM 0 HG1 THR A 457 11.336 3.678 0.840 1.00 0.00 H new ATOM 0 HG21 THR A 457 9.759 3.141 -0.876 1.00 0.00 H new ATOM 0 HG22 THR A 457 9.449 1.415 -1.177 1.00 0.00 H new ATOM 0 HG23 THR A 457 8.851 2.179 0.315 1.00 0.00 H new ATOM 824 N THR A 458 10.494 -1.503 -0.467 1.00 0.00 N ATOM 825 CA THR A 458 10.858 -2.560 -1.403 1.00 0.00 C ATOM 826 C THR A 458 10.180 -2.349 -2.754 1.00 0.00 C ATOM 827 O THR A 458 8.966 -2.164 -2.827 1.00 0.00 O ATOM 828 CB THR A 458 10.472 -3.948 -0.857 1.00 0.00 C ATOM 829 OG1 THR A 458 10.651 -3.983 0.563 1.00 0.00 O ATOM 830 CG2 THR A 458 11.312 -5.039 -1.505 1.00 0.00 C ATOM 0 H THR A 458 9.508 -1.493 -0.207 1.00 0.00 H new ATOM 0 HA THR A 458 11.940 -2.517 -1.530 1.00 0.00 H new ATOM 0 HB THR A 458 9.424 -4.128 -1.096 1.00 0.00 H new ATOM 0 HG1 THR A 458 9.778 -4.068 1.001 1.00 0.00 H new ATOM 0 HG21 THR A 458 11.021 -6.009 -1.103 1.00 0.00 H new ATOM 0 HG22 THR A 458 11.152 -5.030 -2.583 1.00 0.00 H new ATOM 0 HG23 THR A 458 12.366 -4.860 -1.294 1.00 0.00 H new ATOM 838 N TYR A 459 10.972 -2.373 -3.821 1.00 0.00 N ATOM 839 CA TYR A 459 10.446 -2.177 -5.169 1.00 0.00 C ATOM 840 C TYR A 459 10.475 -3.476 -5.967 1.00 0.00 C ATOM 841 O TYR A 459 11.532 -4.079 -6.154 1.00 0.00 O ATOM 842 CB TYR A 459 11.253 -1.103 -5.900 1.00 0.00 C ATOM 843 CG TYR A 459 11.008 0.296 -5.384 1.00 0.00 C ATOM 844 CD1 TYR A 459 9.863 0.997 -5.742 1.00 0.00 C ATOM 845 CD2 TYR A 459 11.922 0.917 -4.544 1.00 0.00 C ATOM 846 CE1 TYR A 459 9.636 2.277 -5.274 1.00 0.00 C ATOM 847 CE2 TYR A 459 11.702 2.197 -4.072 1.00 0.00 C ATOM 848 CZ TYR A 459 10.558 2.873 -4.441 1.00 0.00 C ATOM 849 OH TYR A 459 10.335 4.148 -3.974 1.00 0.00 O ATOM 0 H TYR A 459 11.980 -2.526 -3.779 1.00 0.00 H new ATOM 0 HA TYR A 459 9.409 -1.852 -5.080 1.00 0.00 H new ATOM 0 HB2 TYR A 459 12.314 -1.334 -5.809 1.00 0.00 H new ATOM 0 HB3 TYR A 459 11.009 -1.137 -6.962 1.00 0.00 H new ATOM 0 HD1 TYR A 459 9.139 0.534 -6.396 1.00 0.00 H new ATOM 0 HD2 TYR A 459 12.820 0.391 -4.255 1.00 0.00 H new ATOM 0 HE1 TYR A 459 8.740 2.808 -5.560 1.00 0.00 H new ATOM 0 HE2 TYR A 459 12.422 2.666 -3.418 1.00 0.00 H new ATOM 0 HH TYR A 459 11.080 4.420 -3.398 1.00 0.00 H new ATOM 859 N GLU A 460 9.307 -3.901 -6.436 1.00 0.00 N ATOM 860 CA GLU A 460 9.195 -5.128 -7.217 1.00 0.00 C ATOM 861 C GLU A 460 8.494 -4.865 -8.548 1.00 0.00 C ATOM 862 O GLU A 460 7.341 -4.438 -8.578 1.00 0.00 O ATOM 863 CB GLU A 460 8.428 -6.188 -6.425 1.00 0.00 C ATOM 864 CG GLU A 460 8.623 -7.602 -6.952 1.00 0.00 C ATOM 865 CD GLU A 460 7.315 -8.266 -7.340 1.00 0.00 C ATOM 866 OE1 GLU A 460 6.590 -8.724 -6.432 1.00 0.00 O ATOM 867 OE2 GLU A 460 7.015 -8.324 -8.550 1.00 0.00 O ATOM 0 H GLU A 460 8.423 -3.413 -6.289 1.00 0.00 H new ATOM 0 HA GLU A 460 10.201 -5.493 -7.424 1.00 0.00 H new ATOM 0 HB2 GLU A 460 8.745 -6.151 -5.383 1.00 0.00 H new ATOM 0 HB3 GLU A 460 7.365 -5.945 -6.444 1.00 0.00 H new ATOM 0 HG2 GLU A 460 9.283 -7.575 -7.819 1.00 0.00 H new ATOM 0 HG3 GLU A 460 9.120 -8.204 -6.191 1.00 0.00 H new ATOM 874 N GLY A 461 9.200 -5.122 -9.644 1.00 0.00 N ATOM 875 CA GLY A 461 8.628 -4.907 -10.961 1.00 0.00 C ATOM 876 C GLY A 461 9.477 -3.995 -11.825 1.00 0.00 C ATOM 877 O GLY A 461 10.680 -3.862 -11.603 1.00 0.00 O ATOM 0 H GLY A 461 10.157 -5.475 -9.644 1.00 0.00 H new ATOM 0 HA2 GLY A 461 8.508 -5.868 -11.462 1.00 0.00 H new ATOM 0 HA3 GLY A 461 7.632 -4.477 -10.854 1.00 0.00 H new ATOM 881 N LYS A 462 8.848 -3.361 -12.810 1.00 0.00 N ATOM 882 CA LYS A 462 9.552 -2.454 -13.708 1.00 0.00 C ATOM 883 C LYS A 462 8.585 -1.465 -14.351 1.00 0.00 C ATOM 884 O LYS A 462 7.422 -1.787 -14.592 1.00 0.00 O ATOM 885 CB LYS A 462 10.289 -3.242 -14.793 1.00 0.00 C ATOM 886 CG LYS A 462 11.777 -3.408 -14.525 1.00 0.00 C ATOM 887 CD LYS A 462 12.455 -2.072 -14.260 1.00 0.00 C ATOM 888 CE LYS A 462 12.983 -1.987 -12.837 1.00 0.00 C ATOM 889 NZ LYS A 462 13.730 -3.214 -12.447 1.00 0.00 N ATOM 0 H LYS A 462 7.852 -3.459 -13.006 1.00 0.00 H new ATOM 0 HA LYS A 462 10.279 -1.895 -13.119 1.00 0.00 H new ATOM 0 HB2 LYS A 462 9.834 -4.228 -14.886 1.00 0.00 H new ATOM 0 HB3 LYS A 462 10.155 -2.738 -15.750 1.00 0.00 H new ATOM 0 HG2 LYS A 462 11.921 -4.065 -13.667 1.00 0.00 H new ATOM 0 HG3 LYS A 462 12.249 -3.892 -15.380 1.00 0.00 H new ATOM 0 HD2 LYS A 462 13.277 -1.934 -14.963 1.00 0.00 H new ATOM 0 HD3 LYS A 462 11.747 -1.262 -14.435 1.00 0.00 H new ATOM 0 HE2 LYS A 462 13.636 -1.119 -12.744 1.00 0.00 H new ATOM 0 HE3 LYS A 462 12.151 -1.835 -12.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 462 14.529 -2.954 -11.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 462 13.095 -3.858 -11.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 462 14.088 -3.689 -13.300 1.00 0.00 H new ATOM 903 N HIS A 463 9.073 -0.260 -14.627 1.00 0.00 N ATOM 904 CA HIS A 463 8.249 0.774 -15.243 1.00 0.00 C ATOM 905 C HIS A 463 8.648 0.996 -16.698 1.00 0.00 C ATOM 906 O HIS A 463 9.812 1.262 -16.998 1.00 0.00 O ATOM 907 CB HIS A 463 8.365 2.088 -14.468 1.00 0.00 C ATOM 908 CG HIS A 463 8.212 1.928 -12.988 1.00 0.00 C ATOM 909 ND1 HIS A 463 9.118 1.607 -12.034 1.00 0.00 N flip ATOM 910 CD2 HIS A 463 7.012 2.104 -12.330 1.00 0.00 C flip ATOM 911 CE1 HIS A 463 8.455 1.597 -10.831 1.00 0.00 C flip ATOM 912 NE2 HIS A 463 7.187 1.899 -11.035 1.00 0.00 N flip ATOM 0 H HIS A 463 10.033 0.024 -14.434 1.00 0.00 H new ATOM 0 HA HIS A 463 7.214 0.435 -15.214 1.00 0.00 H new ATOM 0 HB2 HIS A 463 9.335 2.539 -14.678 1.00 0.00 H new ATOM 0 HB3 HIS A 463 7.606 2.782 -14.830 1.00 0.00 H new ATOM 0 HD2 HIS A 463 6.076 2.368 -12.799 1.00 0.00 H new ATOM 0 HE1 HIS A 463 8.900 1.377 -9.872 1.00 0.00 H new ATOM 0 HE2 HIS A 463 6.465 1.963 -10.317 1.00 0.00 H new ATOM 920 N ASN A 464 7.674 0.891 -17.592 1.00 0.00 N ATOM 921 CA ASN A 464 7.919 1.086 -19.017 1.00 0.00 C ATOM 922 C ASN A 464 7.396 2.446 -19.475 1.00 0.00 C ATOM 923 O ASN A 464 6.589 2.536 -20.399 1.00 0.00 O ATOM 924 CB ASN A 464 7.262 -0.033 -19.829 1.00 0.00 C ATOM 925 CG ASN A 464 5.813 -0.258 -19.445 1.00 0.00 C ATOM 926 OD1 ASN A 464 5.437 -0.126 -18.280 1.00 0.00 O ATOM 927 ND2 ASN A 464 4.987 -0.604 -20.426 1.00 0.00 N ATOM 0 H ASN A 464 6.706 0.672 -17.357 1.00 0.00 H new ATOM 0 HA ASN A 464 8.996 1.057 -19.185 1.00 0.00 H new ATOM 0 HB2 ASN A 464 7.319 0.211 -20.890 1.00 0.00 H new ATOM 0 HB3 ASN A 464 7.820 -0.958 -19.684 1.00 0.00 H new ATOM 0 HD21 ASN A 464 4.001 -0.771 -20.227 1.00 0.00 H new ATOM 0 HD22 ASN A 464 5.339 -0.703 -21.378 1.00 0.00 H new ATOM 934 N HIS A 465 7.865 3.501 -18.815 1.00 0.00 N ATOM 935 CA HIS A 465 7.447 4.857 -19.149 1.00 0.00 C ATOM 936 C HIS A 465 8.445 5.886 -18.630 1.00 0.00 C ATOM 937 O HIS A 465 9.156 5.640 -17.654 1.00 0.00 O ATOM 938 CB HIS A 465 6.059 5.143 -18.572 1.00 0.00 C ATOM 939 CG HIS A 465 5.967 4.929 -17.092 1.00 0.00 C ATOM 940 ND1 HIS A 465 6.546 5.773 -16.168 1.00 0.00 N ATOM 941 CD2 HIS A 465 5.357 3.957 -16.378 1.00 0.00 C ATOM 942 CE1 HIS A 465 6.294 5.326 -14.950 1.00 0.00 C ATOM 943 NE2 HIS A 465 5.574 4.224 -15.049 1.00 0.00 N ATOM 0 H HIS A 465 8.534 3.442 -18.047 1.00 0.00 H new ATOM 0 HA HIS A 465 7.408 4.935 -20.235 1.00 0.00 H new ATOM 0 HB2 HIS A 465 5.786 6.174 -18.799 1.00 0.00 H new ATOM 0 HB3 HIS A 465 5.330 4.503 -19.069 1.00 0.00 H new ATOM 0 HD1 HIS A 465 7.084 6.611 -16.390 1.00 0.00 H new ATOM 0 HD2 HIS A 465 4.801 3.123 -16.779 1.00 0.00 H new ATOM 0 HE1 HIS A 465 6.622 5.785 -14.029 1.00 0.00 H new