USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 366 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN :FLIP amide:sc= -0.616 F(o=-2.4,f=-0.62) USER MOD Single : A 27 GLN : amide:sc= -1.43 X(o=-1.4,f=-1.9!) USER MOD Single : A 29 SER OG : rot 180:sc= 0.0215 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.0208 X(o=-0.021,f=-0.012) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0544) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 MET CE :methyl -139:sc= -8.28! (180deg=-14.7!) USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 GLN : amide:sc= -0.162 K(o=-0.16,f=-0.78) USER MOD ----------------------------------------------------------------- ATOM 185 N LEU A 15 3.371 -2.166 -4.820 1.00 0.00 N ATOM 186 CA LEU A 15 2.373 -1.555 -3.948 1.00 0.00 C ATOM 187 C LEU A 15 1.167 -1.081 -4.752 1.00 0.00 C ATOM 188 O LEU A 15 0.032 -1.137 -4.279 1.00 0.00 O ATOM 189 CB LEU A 15 2.986 -0.379 -3.184 1.00 0.00 C ATOM 190 CG LEU A 15 2.977 0.969 -3.906 1.00 0.00 C ATOM 191 CD1 LEU A 15 1.671 1.705 -3.648 1.00 0.00 C ATOM 192 CD2 LEU A 15 4.164 1.815 -3.471 1.00 0.00 C ATOM 0 HA LEU A 15 2.038 -2.308 -3.235 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.452 -0.267 -2.241 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.018 -0.630 -2.938 1.00 0.00 H new ATOM 0 HG LEU A 15 3.061 0.786 -4.977 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.683 2.662 -4.170 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.837 1.104 -4.011 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.555 1.877 -2.578 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.141 2.771 -3.995 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.112 1.989 -2.396 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.090 1.292 -3.710 1.00 0.00 H new ATOM 204 N SER A 16 1.420 -0.614 -5.971 1.00 0.00 N ATOM 205 CA SER A 16 0.354 -0.129 -6.839 1.00 0.00 C ATOM 206 C SER A 16 -0.623 -1.251 -7.179 1.00 0.00 C ATOM 207 O SER A 16 -1.836 -1.041 -7.223 1.00 0.00 O ATOM 208 CB SER A 16 0.943 0.458 -8.125 1.00 0.00 C ATOM 209 OG SER A 16 1.378 1.791 -7.924 1.00 0.00 O ATOM 0 H SER A 16 2.353 -0.561 -6.379 1.00 0.00 H new ATOM 0 HA SER A 16 -0.189 0.652 -6.306 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.781 -0.155 -8.458 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.194 0.432 -8.917 1.00 0.00 H new ATOM 0 HG SER A 16 1.751 2.143 -8.759 1.00 0.00 H new ATOM 215 N LEU A 17 -0.085 -2.441 -7.422 1.00 0.00 N ATOM 216 CA LEU A 17 -0.908 -3.598 -7.758 1.00 0.00 C ATOM 217 C LEU A 17 -1.913 -3.892 -6.649 1.00 0.00 C ATOM 218 O LEU A 17 -3.124 -3.893 -6.878 1.00 0.00 O ATOM 219 CB LEU A 17 -0.026 -4.823 -8.001 1.00 0.00 C ATOM 220 CG LEU A 17 0.947 -4.727 -9.177 1.00 0.00 C ATOM 221 CD1 LEU A 17 2.024 -5.794 -9.067 1.00 0.00 C ATOM 222 CD2 LEU A 17 0.201 -4.853 -10.498 1.00 0.00 C ATOM 0 H LEU A 17 0.917 -2.630 -7.393 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.459 -3.368 -8.670 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.548 -5.018 -7.095 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.673 -5.686 -8.160 1.00 0.00 H new ATOM 0 HG LEU A 17 1.429 -3.750 -9.147 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.707 -5.710 -9.912 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.578 -5.658 -8.138 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.561 -6.781 -9.072 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.909 -4.782 -11.324 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.308 -5.816 -10.538 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.533 -4.051 -10.579 1.00 0.00 H new ATOM 234 N LEU A 18 -1.404 -4.140 -5.448 1.00 0.00 N ATOM 235 CA LEU A 18 -2.258 -4.434 -4.302 1.00 0.00 C ATOM 236 C LEU A 18 -3.238 -3.295 -4.046 1.00 0.00 C ATOM 237 O LEU A 18 -4.445 -3.514 -3.932 1.00 0.00 O ATOM 238 CB LEU A 18 -1.404 -4.677 -3.054 1.00 0.00 C ATOM 239 CG LEU A 18 -0.733 -6.047 -2.957 1.00 0.00 C ATOM 240 CD1 LEU A 18 0.256 -6.075 -1.802 1.00 0.00 C ATOM 241 CD2 LEU A 18 -1.775 -7.143 -2.797 1.00 0.00 C ATOM 0 H LEU A 18 -0.405 -4.144 -5.242 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.828 -5.335 -4.527 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.629 -3.911 -3.014 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.034 -4.540 -2.175 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.186 -6.228 -3.882 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.724 -7.058 -1.748 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.022 -5.316 -1.961 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.269 -5.871 -0.869 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.278 -8.111 -2.730 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.351 -6.967 -1.889 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.444 -7.138 -3.658 1.00 0.00 H new ATOM 253 N LYS A 19 -2.714 -2.077 -3.960 1.00 0.00 N ATOM 254 CA LYS A 19 -3.543 -0.903 -3.721 1.00 0.00 C ATOM 255 C LYS A 19 -4.864 -1.005 -4.478 1.00 0.00 C ATOM 256 O LYS A 19 -5.918 -0.637 -3.959 1.00 0.00 O ATOM 257 CB LYS A 19 -2.798 0.366 -4.145 1.00 0.00 C ATOM 258 CG LYS A 19 -3.509 1.649 -3.750 1.00 0.00 C ATOM 259 CD LYS A 19 -4.485 2.098 -4.822 1.00 0.00 C ATOM 260 CE LYS A 19 -5.314 3.287 -4.359 1.00 0.00 C ATOM 261 NZ LYS A 19 -4.584 4.574 -4.530 1.00 0.00 N ATOM 0 H LYS A 19 -1.718 -1.878 -4.052 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.759 -0.853 -2.654 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.803 0.360 -3.699 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.663 0.354 -5.226 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.043 1.496 -2.812 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.774 2.434 -3.574 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.937 2.365 -5.726 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.146 1.272 -5.083 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.246 3.321 -4.923 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.580 3.157 -3.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.183 5.359 -4.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.707 4.552 -3.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.352 4.711 -5.535 1.00 0.00 H new ATOM 275 N ALA A 20 -4.799 -1.509 -5.706 1.00 0.00 N ATOM 276 CA ALA A 20 -5.990 -1.664 -6.531 1.00 0.00 C ATOM 277 C ALA A 20 -7.180 -2.128 -5.698 1.00 0.00 C ATOM 278 O ALA A 20 -8.212 -1.459 -5.642 1.00 0.00 O ATOM 279 CB ALA A 20 -5.723 -2.643 -7.665 1.00 0.00 C ATOM 0 H ALA A 20 -3.934 -1.817 -6.151 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.236 -0.691 -6.956 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.621 -2.749 -8.273 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.908 -2.269 -8.284 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.448 -3.613 -7.251 1.00 0.00 H new ATOM 285 N TYR A 21 -7.029 -3.278 -5.050 1.00 0.00 N ATOM 286 CA TYR A 21 -8.092 -3.834 -4.222 1.00 0.00 C ATOM 287 C TYR A 21 -8.511 -2.846 -3.139 1.00 0.00 C ATOM 288 O TYR A 21 -9.701 -2.593 -2.939 1.00 0.00 O ATOM 289 CB TYR A 21 -7.637 -5.146 -3.582 1.00 0.00 C ATOM 290 CG TYR A 21 -7.506 -6.288 -4.567 1.00 0.00 C ATOM 291 CD1 TYR A 21 -6.397 -6.390 -5.398 1.00 0.00 C ATOM 292 CD2 TYR A 21 -8.493 -7.261 -4.666 1.00 0.00 C ATOM 293 CE1 TYR A 21 -6.275 -7.431 -6.299 1.00 0.00 C ATOM 294 CE2 TYR A 21 -8.378 -8.305 -5.563 1.00 0.00 C ATOM 295 CZ TYR A 21 -7.268 -8.386 -6.377 1.00 0.00 C ATOM 296 OH TYR A 21 -7.151 -9.424 -7.273 1.00 0.00 O ATOM 0 H TYR A 21 -6.180 -3.843 -5.082 1.00 0.00 H new ATOM 0 HA TYR A 21 -8.952 -4.030 -4.863 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -6.676 -4.988 -3.093 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -8.348 -5.427 -2.805 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -5.618 -5.644 -5.339 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -9.365 -7.200 -4.031 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.407 -7.497 -6.939 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -9.153 -9.054 -5.626 1.00 0.00 H new ATOM 0 HH TYR A 21 -7.934 -10.009 -7.200 1.00 0.00 H new ATOM 306 N TYR A 22 -7.527 -2.289 -2.442 1.00 0.00 N ATOM 307 CA TYR A 22 -7.792 -1.329 -1.377 1.00 0.00 C ATOM 308 C TYR A 22 -8.664 -0.184 -1.881 1.00 0.00 C ATOM 309 O TYR A 22 -9.303 0.516 -1.096 1.00 0.00 O ATOM 310 CB TYR A 22 -6.478 -0.778 -0.822 1.00 0.00 C ATOM 311 CG TYR A 22 -6.662 0.389 0.122 1.00 0.00 C ATOM 312 CD1 TYR A 22 -7.313 0.227 1.340 1.00 0.00 C ATOM 313 CD2 TYR A 22 -6.187 1.654 -0.202 1.00 0.00 C ATOM 314 CE1 TYR A 22 -7.484 1.291 2.204 1.00 0.00 C ATOM 315 CE2 TYR A 22 -6.353 2.722 0.656 1.00 0.00 C ATOM 316 CZ TYR A 22 -7.003 2.537 1.859 1.00 0.00 C ATOM 317 OH TYR A 22 -7.171 3.598 2.717 1.00 0.00 O ATOM 0 H TYR A 22 -6.538 -2.486 -2.595 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.327 -1.846 -0.581 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.950 -1.577 -0.301 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.845 -0.466 -1.653 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.691 -0.747 1.615 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.678 1.804 -1.143 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.992 1.148 3.146 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -5.976 3.698 0.387 1.00 0.00 H new ATOM 0 HH TYR A 22 -6.773 4.403 2.324 1.00 0.00 H new ATOM 327 N ALA A 23 -8.687 -0.001 -3.196 1.00 0.00 N ATOM 328 CA ALA A 23 -9.484 1.057 -3.807 1.00 0.00 C ATOM 329 C ALA A 23 -10.968 0.868 -3.509 1.00 0.00 C ATOM 330 O ALA A 23 -11.680 1.830 -3.215 1.00 0.00 O ATOM 331 CB ALA A 23 -9.246 1.096 -5.310 1.00 0.00 C ATOM 0 H ALA A 23 -8.163 -0.571 -3.860 1.00 0.00 H new ATOM 0 HA ALA A 23 -9.172 2.008 -3.376 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.847 1.890 -5.753 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.191 1.287 -5.506 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.529 0.139 -5.748 1.00 0.00 H new ATOM 337 N LEU A 24 -11.429 -0.375 -3.586 1.00 0.00 N ATOM 338 CA LEU A 24 -12.829 -0.690 -3.325 1.00 0.00 C ATOM 339 C LEU A 24 -13.026 -1.139 -1.881 1.00 0.00 C ATOM 340 O LEU A 24 -13.995 -0.754 -1.227 1.00 0.00 O ATOM 341 CB LEU A 24 -13.314 -1.780 -4.282 1.00 0.00 C ATOM 342 CG LEU A 24 -12.338 -2.927 -4.543 1.00 0.00 C ATOM 343 CD1 LEU A 24 -13.093 -4.208 -4.862 1.00 0.00 C ATOM 344 CD2 LEU A 24 -11.386 -2.570 -5.676 1.00 0.00 C ATOM 0 H LEU A 24 -10.853 -1.182 -3.827 1.00 0.00 H new ATOM 0 HA LEU A 24 -13.416 0.214 -3.488 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -14.238 -2.199 -3.885 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -13.560 -1.314 -5.236 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.750 -3.091 -3.640 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.382 -5.014 -5.045 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -13.732 -4.473 -4.020 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.707 -4.057 -5.750 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -10.698 -3.398 -5.848 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.957 -2.378 -6.584 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.820 -1.678 -5.408 1.00 0.00 H new ATOM 356 N ASN A 25 -12.099 -1.955 -1.390 1.00 0.00 N ATOM 357 CA ASN A 25 -12.169 -2.456 -0.022 1.00 0.00 C ATOM 358 C ASN A 25 -11.241 -1.667 0.896 1.00 0.00 C ATOM 359 O ASN A 25 -10.018 -1.778 0.805 1.00 0.00 O ATOM 360 CB ASN A 25 -11.803 -3.942 0.018 1.00 0.00 C ATOM 361 CG ASN A 25 -12.499 -4.679 1.147 1.00 0.00 C ATOM 362 OD1 ASN A 25 -12.495 -4.084 2.333 1.00 0.00 O flip ATOM 363 ND2 ASN A 25 -13.034 -5.770 0.951 1.00 0.00 N flip ATOM 0 H ASN A 25 -11.291 -2.283 -1.919 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.192 -2.330 0.332 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -12.069 -4.405 -0.932 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.724 -4.045 0.132 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -13.012 -6.189 0.021 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -13.500 -6.255 1.718 1.00 0.00 H new ATOM 370 N ALA A 26 -11.831 -0.869 1.780 1.00 0.00 N ATOM 371 CA ALA A 26 -11.057 -0.063 2.717 1.00 0.00 C ATOM 372 C ALA A 26 -10.356 -0.941 3.748 1.00 0.00 C ATOM 373 O ALA A 26 -9.139 -0.871 3.911 1.00 0.00 O ATOM 374 CB ALA A 26 -11.956 0.952 3.407 1.00 0.00 C ATOM 0 H ALA A 26 -12.842 -0.763 1.867 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.291 0.471 2.154 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.365 1.547 4.104 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.405 1.607 2.660 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.743 0.430 3.952 1.00 0.00 H new ATOM 380 N GLN A 27 -11.134 -1.764 4.443 1.00 0.00 N ATOM 381 CA GLN A 27 -10.587 -2.655 5.461 1.00 0.00 C ATOM 382 C GLN A 27 -11.100 -4.078 5.271 1.00 0.00 C ATOM 383 O GLN A 27 -12.034 -4.522 5.940 1.00 0.00 O ATOM 384 CB GLN A 27 -10.952 -2.151 6.859 1.00 0.00 C ATOM 385 CG GLN A 27 -12.436 -1.874 7.037 1.00 0.00 C ATOM 386 CD GLN A 27 -12.810 -0.450 6.679 1.00 0.00 C ATOM 387 OE1 GLN A 27 -13.744 -0.216 5.911 1.00 0.00 O ATOM 388 NE2 GLN A 27 -12.083 0.513 7.235 1.00 0.00 N ATOM 0 H GLN A 27 -12.144 -1.833 4.321 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.502 -2.662 5.357 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.638 -2.890 7.596 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.393 -1.238 7.065 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.008 -2.563 6.415 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -12.717 -2.070 8.072 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.318 0.275 7.866 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -12.290 1.491 7.031 1.00 0.00 H new ATOM 397 N PRO A 28 -10.476 -4.814 4.338 1.00 0.00 N ATOM 398 CA PRO A 28 -10.851 -6.197 4.038 1.00 0.00 C ATOM 399 C PRO A 28 -10.493 -7.154 5.171 1.00 0.00 C ATOM 400 O PRO A 28 -9.515 -6.942 5.888 1.00 0.00 O ATOM 401 CB PRO A 28 -10.036 -6.524 2.785 1.00 0.00 C ATOM 402 CG PRO A 28 -8.862 -5.609 2.847 1.00 0.00 C ATOM 403 CD PRO A 28 -9.355 -4.348 3.503 1.00 0.00 C ATOM 0 HA PRO A 28 -11.927 -6.306 3.903 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -9.724 -7.568 2.777 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -10.619 -6.359 1.879 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.049 -6.055 3.420 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.474 -5.404 1.849 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.577 -3.876 4.102 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.681 -3.613 2.767 1.00 0.00 H new ATOM 411 N SER A 29 -11.291 -8.206 5.326 1.00 0.00 N ATOM 412 CA SER A 29 -11.058 -9.194 6.375 1.00 0.00 C ATOM 413 C SER A 29 -10.028 -10.227 5.930 1.00 0.00 C ATOM 414 O SER A 29 -9.457 -10.122 4.843 1.00 0.00 O ATOM 415 CB SER A 29 -12.368 -9.890 6.747 1.00 0.00 C ATOM 416 OG SER A 29 -13.109 -10.235 5.590 1.00 0.00 O ATOM 0 H SER A 29 -12.104 -8.397 4.740 1.00 0.00 H new ATOM 0 HA SER A 29 -10.669 -8.674 7.250 1.00 0.00 H new ATOM 0 HB2 SER A 29 -12.154 -10.788 7.327 1.00 0.00 H new ATOM 0 HB3 SER A 29 -12.964 -9.235 7.382 1.00 0.00 H new ATOM 0 HG SER A 29 -13.941 -10.680 5.855 1.00 0.00 H new ATOM 422 N ALA A 30 -9.794 -11.222 6.777 1.00 0.00 N ATOM 423 CA ALA A 30 -8.835 -12.277 6.471 1.00 0.00 C ATOM 424 C ALA A 30 -9.317 -13.137 5.309 1.00 0.00 C ATOM 425 O ALA A 30 -8.603 -13.321 4.323 1.00 0.00 O ATOM 426 CB ALA A 30 -8.587 -13.137 7.702 1.00 0.00 C ATOM 0 H ALA A 30 -10.255 -11.321 7.681 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.897 -11.808 6.175 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -7.869 -13.921 7.460 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -8.190 -12.517 8.505 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -9.524 -13.590 8.024 1.00 0.00 H new ATOM 432 N GLU A 31 -10.531 -13.663 5.432 1.00 0.00 N ATOM 433 CA GLU A 31 -11.107 -14.507 4.391 1.00 0.00 C ATOM 434 C GLU A 31 -10.838 -13.923 3.007 1.00 0.00 C ATOM 435 O GLU A 31 -10.690 -14.658 2.031 1.00 0.00 O ATOM 436 CB GLU A 31 -12.614 -14.664 4.606 1.00 0.00 C ATOM 437 CG GLU A 31 -12.983 -15.847 5.486 1.00 0.00 C ATOM 438 CD GLU A 31 -12.993 -15.495 6.961 1.00 0.00 C ATOM 439 OE1 GLU A 31 -11.972 -14.970 7.453 1.00 0.00 O ATOM 440 OE2 GLU A 31 -14.023 -15.746 7.623 1.00 0.00 O ATOM 0 H GLU A 31 -11.135 -13.520 6.242 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.635 -15.488 4.451 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -13.005 -13.751 5.056 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -13.101 -14.777 3.637 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.967 -16.217 5.198 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -12.275 -16.658 5.314 1.00 0.00 H new ATOM 447 N GLU A 32 -10.777 -12.597 2.932 1.00 0.00 N ATOM 448 CA GLU A 32 -10.527 -11.915 1.668 1.00 0.00 C ATOM 449 C GLU A 32 -9.034 -11.666 1.469 1.00 0.00 C ATOM 450 O GLU A 32 -8.458 -12.061 0.455 1.00 0.00 O ATOM 451 CB GLU A 32 -11.287 -10.587 1.619 1.00 0.00 C ATOM 452 CG GLU A 32 -12.751 -10.738 1.242 1.00 0.00 C ATOM 453 CD GLU A 32 -12.940 -11.377 -0.120 1.00 0.00 C ATOM 454 OE1 GLU A 32 -12.913 -10.643 -1.129 1.00 0.00 O ATOM 455 OE2 GLU A 32 -13.115 -12.612 -0.175 1.00 0.00 O ATOM 0 H GLU A 32 -10.897 -11.975 3.731 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.881 -12.558 0.863 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -11.219 -10.103 2.593 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -10.802 -9.926 0.901 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -13.256 -11.342 1.996 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -13.227 -9.757 1.248 1.00 0.00 H new ATOM 462 N LEU A 33 -8.416 -11.010 2.443 1.00 0.00 N ATOM 463 CA LEU A 33 -6.990 -10.707 2.376 1.00 0.00 C ATOM 464 C LEU A 33 -6.224 -11.838 1.699 1.00 0.00 C ATOM 465 O LEU A 33 -5.393 -11.600 0.822 1.00 0.00 O ATOM 466 CB LEU A 33 -6.433 -10.469 3.782 1.00 0.00 C ATOM 467 CG LEU A 33 -6.622 -9.062 4.350 1.00 0.00 C ATOM 468 CD1 LEU A 33 -6.633 -9.097 5.870 1.00 0.00 C ATOM 469 CD2 LEU A 33 -5.528 -8.133 3.844 1.00 0.00 C ATOM 0 H LEU A 33 -8.879 -10.677 3.289 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.864 -9.801 1.783 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -6.903 -11.180 4.462 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -5.367 -10.695 3.772 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.584 -8.679 4.009 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.768 -8.087 6.256 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -7.452 -9.730 6.213 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.687 -9.500 6.232 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -5.677 -7.136 4.258 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.555 -8.513 4.155 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -5.567 -8.084 2.756 1.00 0.00 H new ATOM 481 N SER A 34 -6.512 -13.071 2.108 1.00 0.00 N ATOM 482 CA SER A 34 -5.850 -14.239 1.541 1.00 0.00 C ATOM 483 C SER A 34 -6.151 -14.364 0.051 1.00 0.00 C ATOM 484 O SER A 34 -5.265 -14.659 -0.752 1.00 0.00 O ATOM 485 CB SER A 34 -6.293 -15.508 2.271 1.00 0.00 C ATOM 486 OG SER A 34 -5.910 -16.668 1.554 1.00 0.00 O ATOM 0 H SER A 34 -7.200 -13.285 2.830 1.00 0.00 H new ATOM 0 HA SER A 34 -4.775 -14.113 1.667 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.852 -15.531 3.268 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.375 -15.498 2.401 1.00 0.00 H new ATOM 0 HG SER A 34 -6.203 -17.466 2.042 1.00 0.00 H new ATOM 492 N LYS A 35 -7.409 -14.137 -0.313 1.00 0.00 N ATOM 493 CA LYS A 35 -7.831 -14.223 -1.706 1.00 0.00 C ATOM 494 C LYS A 35 -7.017 -13.275 -2.580 1.00 0.00 C ATOM 495 O LYS A 35 -6.372 -13.701 -3.539 1.00 0.00 O ATOM 496 CB LYS A 35 -9.320 -13.896 -1.830 1.00 0.00 C ATOM 497 CG LYS A 35 -10.229 -15.085 -1.567 1.00 0.00 C ATOM 498 CD LYS A 35 -10.523 -15.856 -2.841 1.00 0.00 C ATOM 499 CE LYS A 35 -9.292 -16.594 -3.344 1.00 0.00 C ATOM 500 NZ LYS A 35 -9.622 -17.539 -4.448 1.00 0.00 N ATOM 0 H LYS A 35 -8.155 -13.892 0.338 1.00 0.00 H new ATOM 0 HA LYS A 35 -7.660 -15.243 -2.049 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.568 -13.098 -1.130 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.517 -13.513 -2.831 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -9.761 -15.748 -0.840 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.164 -14.739 -1.127 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -11.327 -16.569 -2.658 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -10.876 -15.169 -3.610 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -8.554 -15.872 -3.693 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.836 -17.143 -2.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.756 -18.022 -4.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -10.307 -18.244 -4.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -10.033 -17.012 -5.245 1.00 0.00 H new ATOM 514 N ILE A 36 -7.050 -11.991 -2.242 1.00 0.00 N ATOM 515 CA ILE A 36 -6.313 -10.983 -2.996 1.00 0.00 C ATOM 516 C ILE A 36 -4.851 -11.384 -3.165 1.00 0.00 C ATOM 517 O ILE A 36 -4.280 -11.246 -4.246 1.00 0.00 O ATOM 518 CB ILE A 36 -6.380 -9.606 -2.309 1.00 0.00 C ATOM 519 CG1 ILE A 36 -7.829 -9.121 -2.231 1.00 0.00 C ATOM 520 CG2 ILE A 36 -5.518 -8.600 -3.056 1.00 0.00 C ATOM 521 CD1 ILE A 36 -8.550 -9.571 -0.980 1.00 0.00 C ATOM 0 H ILE A 36 -7.579 -11.623 -1.451 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.784 -10.914 -3.976 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.994 -9.703 -1.294 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -7.842 -8.032 -2.276 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -8.372 -9.483 -3.104 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -5.575 -7.632 -2.559 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.483 -8.943 -3.065 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.877 -8.504 -4.081 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -9.571 -9.191 -0.992 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -8.569 -10.660 -0.943 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.030 -9.187 -0.102 1.00 0.00 H new ATOM 533 N ALA A 37 -4.252 -11.884 -2.089 1.00 0.00 N ATOM 534 CA ALA A 37 -2.858 -12.309 -2.118 1.00 0.00 C ATOM 535 C ALA A 37 -2.657 -13.461 -3.097 1.00 0.00 C ATOM 536 O ALA A 37 -1.678 -13.489 -3.842 1.00 0.00 O ATOM 537 CB ALA A 37 -2.399 -12.711 -0.724 1.00 0.00 C ATOM 0 H ALA A 37 -4.711 -12.005 -1.186 1.00 0.00 H new ATOM 0 HA ALA A 37 -2.254 -11.468 -2.458 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.356 -13.026 -0.761 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.497 -11.861 -0.049 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.014 -13.535 -0.362 1.00 0.00 H new ATOM 543 N ASP A 38 -3.588 -14.407 -3.088 1.00 0.00 N ATOM 544 CA ASP A 38 -3.512 -15.562 -3.976 1.00 0.00 C ATOM 545 C ASP A 38 -3.418 -15.123 -5.433 1.00 0.00 C ATOM 546 O ASP A 38 -2.860 -15.830 -6.272 1.00 0.00 O ATOM 547 CB ASP A 38 -4.732 -16.463 -3.781 1.00 0.00 C ATOM 548 CG ASP A 38 -5.084 -17.242 -5.034 1.00 0.00 C ATOM 549 OD1 ASP A 38 -4.175 -17.870 -5.616 1.00 0.00 O ATOM 550 OD2 ASP A 38 -6.268 -17.221 -5.433 1.00 0.00 O ATOM 0 H ASP A 38 -4.404 -14.398 -2.476 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.611 -16.122 -3.725 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -4.538 -17.160 -2.966 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -5.586 -15.854 -3.484 1.00 0.00 H new ATOM 555 N SER A 39 -3.967 -13.949 -5.729 1.00 0.00 N ATOM 556 CA SER A 39 -3.949 -13.415 -7.086 1.00 0.00 C ATOM 557 C SER A 39 -2.618 -12.732 -7.384 1.00 0.00 C ATOM 558 O SER A 39 -2.038 -12.915 -8.453 1.00 0.00 O ATOM 559 CB SER A 39 -5.100 -12.428 -7.284 1.00 0.00 C ATOM 560 OG SER A 39 -6.354 -13.066 -7.125 1.00 0.00 O ATOM 0 H SER A 39 -4.430 -13.349 -5.046 1.00 0.00 H new ATOM 0 HA SER A 39 -4.072 -14.247 -7.779 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.010 -11.612 -6.567 1.00 0.00 H new ATOM 0 HB3 SER A 39 -5.037 -11.986 -8.279 1.00 0.00 H new ATOM 0 HG SER A 39 -7.072 -12.412 -7.255 1.00 0.00 H new ATOM 566 N VAL A 40 -2.140 -11.941 -6.428 1.00 0.00 N ATOM 567 CA VAL A 40 -0.879 -11.229 -6.586 1.00 0.00 C ATOM 568 C VAL A 40 0.307 -12.134 -6.268 1.00 0.00 C ATOM 569 O VAL A 40 1.434 -11.667 -6.116 1.00 0.00 O ATOM 570 CB VAL A 40 -0.817 -9.986 -5.679 1.00 0.00 C ATOM 571 CG1 VAL A 40 -1.802 -8.928 -6.157 1.00 0.00 C ATOM 572 CG2 VAL A 40 -1.093 -10.366 -4.233 1.00 0.00 C ATOM 0 H VAL A 40 -2.608 -11.778 -5.536 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.824 -10.913 -7.628 1.00 0.00 H new ATOM 0 HB VAL A 40 0.188 -9.567 -5.735 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.745 -8.057 -5.505 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -1.554 -8.635 -7.177 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.813 -9.334 -6.132 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -1.045 -9.475 -3.607 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.086 -10.810 -4.157 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.347 -11.086 -3.897 1.00 0.00 H new ATOM 582 N ASN A 41 0.041 -13.433 -6.167 1.00 0.00 N ATOM 583 CA ASN A 41 1.087 -14.404 -5.866 1.00 0.00 C ATOM 584 C ASN A 41 1.842 -14.018 -4.598 1.00 0.00 C ATOM 585 O ASN A 41 3.068 -14.109 -4.540 1.00 0.00 O ATOM 586 CB ASN A 41 2.062 -14.516 -7.040 1.00 0.00 C ATOM 587 CG ASN A 41 2.810 -15.836 -7.047 1.00 0.00 C ATOM 588 OD1 ASN A 41 2.243 -16.880 -7.366 1.00 0.00 O ATOM 589 ND2 ASN A 41 4.089 -15.792 -6.695 1.00 0.00 N ATOM 0 H ASN A 41 -0.888 -13.837 -6.289 1.00 0.00 H new ATOM 0 HA ASN A 41 0.612 -15.372 -5.703 1.00 0.00 H new ATOM 0 HB2 ASN A 41 1.514 -14.407 -7.976 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.778 -13.696 -6.993 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.644 -16.648 -6.681 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.517 -14.902 -6.438 1.00 0.00 H new ATOM 596 N LEU A 42 1.100 -13.585 -3.584 1.00 0.00 N ATOM 597 CA LEU A 42 1.698 -13.184 -2.315 1.00 0.00 C ATOM 598 C LEU A 42 0.945 -13.797 -1.140 1.00 0.00 C ATOM 599 O LEU A 42 -0.237 -14.131 -1.235 1.00 0.00 O ATOM 600 CB LEU A 42 1.707 -11.659 -2.192 1.00 0.00 C ATOM 601 CG LEU A 42 2.742 -10.922 -3.043 1.00 0.00 C ATOM 602 CD1 LEU A 42 2.562 -9.417 -2.916 1.00 0.00 C ATOM 603 CD2 LEU A 42 4.151 -11.330 -2.639 1.00 0.00 C ATOM 0 H LEU A 42 0.084 -13.503 -3.616 1.00 0.00 H new ATOM 0 HA LEU A 42 2.725 -13.550 -2.294 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.717 -11.287 -2.457 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.875 -11.400 -1.147 1.00 0.00 H new ATOM 0 HG LEU A 42 2.591 -11.198 -4.087 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.307 -8.909 -3.528 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.564 -9.140 -3.255 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.686 -9.122 -1.874 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.875 -10.796 -3.255 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.315 -11.083 -1.590 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.274 -12.403 -2.783 1.00 0.00 H new ATOM 615 N PRO A 43 1.640 -13.946 -0.003 1.00 0.00 N ATOM 616 CA PRO A 43 1.056 -14.518 1.215 1.00 0.00 C ATOM 617 C PRO A 43 0.027 -13.592 1.852 1.00 0.00 C ATOM 618 O PRO A 43 -0.161 -12.456 1.411 1.00 0.00 O ATOM 619 CB PRO A 43 2.263 -14.693 2.138 1.00 0.00 C ATOM 620 CG PRO A 43 3.251 -13.683 1.668 1.00 0.00 C ATOM 621 CD PRO A 43 3.052 -13.570 0.182 1.00 0.00 C ATOM 0 HA PRO A 43 0.519 -15.445 1.014 1.00 0.00 H new ATOM 0 HB2 PRO A 43 1.991 -14.526 3.180 1.00 0.00 H new ATOM 0 HB3 PRO A 43 2.668 -15.703 2.072 1.00 0.00 H new ATOM 0 HG2 PRO A 43 3.090 -12.722 2.157 1.00 0.00 H new ATOM 0 HG3 PRO A 43 4.269 -13.994 1.903 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.248 -12.559 -0.174 1.00 0.00 H new ATOM 0 HD3 PRO A 43 3.720 -14.236 -0.365 1.00 0.00 H new ATOM 629 N LEU A 44 -0.639 -14.081 2.892 1.00 0.00 N ATOM 630 CA LEU A 44 -1.651 -13.297 3.591 1.00 0.00 C ATOM 631 C LEU A 44 -1.001 -12.271 4.516 1.00 0.00 C ATOM 632 O LEU A 44 -1.567 -11.209 4.775 1.00 0.00 O ATOM 633 CB LEU A 44 -2.571 -14.216 4.396 1.00 0.00 C ATOM 634 CG LEU A 44 -3.391 -13.545 5.499 1.00 0.00 C ATOM 635 CD1 LEU A 44 -4.350 -12.524 4.906 1.00 0.00 C ATOM 636 CD2 LEU A 44 -4.152 -14.588 6.306 1.00 0.00 C ATOM 0 H LEU A 44 -0.496 -15.018 3.270 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.242 -12.765 2.846 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.259 -14.704 3.705 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.963 -15.000 4.848 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.707 -13.024 6.168 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.925 -12.057 5.706 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.784 -11.760 4.372 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -5.029 -13.022 4.214 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.730 -14.093 7.087 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.826 -15.137 5.648 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.446 -15.282 6.762 1.00 0.00 H new ATOM 648 N ASP A 45 0.189 -12.597 5.009 1.00 0.00 N ATOM 649 CA ASP A 45 0.917 -11.704 5.901 1.00 0.00 C ATOM 650 C ASP A 45 1.424 -10.477 5.148 1.00 0.00 C ATOM 651 O ASP A 45 1.109 -9.343 5.507 1.00 0.00 O ATOM 652 CB ASP A 45 2.090 -12.441 6.549 1.00 0.00 C ATOM 653 CG ASP A 45 2.893 -13.244 5.546 1.00 0.00 C ATOM 654 OD1 ASP A 45 3.745 -12.648 4.853 1.00 0.00 O ATOM 655 OD2 ASP A 45 2.671 -14.470 5.453 1.00 0.00 O ATOM 0 H ASP A 45 0.669 -13.473 4.805 1.00 0.00 H new ATOM 0 HA ASP A 45 0.232 -11.371 6.681 1.00 0.00 H new ATOM 0 HB2 ASP A 45 2.743 -11.719 7.039 1.00 0.00 H new ATOM 0 HB3 ASP A 45 1.713 -13.107 7.325 1.00 0.00 H new ATOM 660 N VAL A 46 2.209 -10.714 4.103 1.00 0.00 N ATOM 661 CA VAL A 46 2.759 -9.629 3.300 1.00 0.00 C ATOM 662 C VAL A 46 1.689 -8.598 2.961 1.00 0.00 C ATOM 663 O VAL A 46 1.895 -7.396 3.126 1.00 0.00 O ATOM 664 CB VAL A 46 3.380 -10.157 1.992 1.00 0.00 C ATOM 665 CG1 VAL A 46 3.599 -9.019 1.007 1.00 0.00 C ATOM 666 CG2 VAL A 46 4.685 -10.884 2.278 1.00 0.00 C ATOM 0 H VAL A 46 2.479 -11.647 3.792 1.00 0.00 H new ATOM 0 HA VAL A 46 3.538 -9.156 3.899 1.00 0.00 H new ATOM 0 HB VAL A 46 2.686 -10.867 1.541 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.038 -9.411 0.090 1.00 0.00 H new ATOM 0 HG12 VAL A 46 2.644 -8.546 0.779 1.00 0.00 H new ATOM 0 HG13 VAL A 46 4.272 -8.283 1.446 1.00 0.00 H new ATOM 0 HG21 VAL A 46 5.110 -11.250 1.343 1.00 0.00 H new ATOM 0 HG22 VAL A 46 5.387 -10.198 2.752 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.494 -11.725 2.944 1.00 0.00 H new ATOM 676 N VAL A 47 0.543 -9.076 2.487 1.00 0.00 N ATOM 677 CA VAL A 47 -0.562 -8.198 2.126 1.00 0.00 C ATOM 678 C VAL A 47 -1.164 -7.535 3.361 1.00 0.00 C ATOM 679 O VAL A 47 -1.500 -6.353 3.343 1.00 0.00 O ATOM 680 CB VAL A 47 -1.669 -8.964 1.377 1.00 0.00 C ATOM 681 CG1 VAL A 47 -2.830 -8.038 1.047 1.00 0.00 C ATOM 682 CG2 VAL A 47 -1.111 -9.606 0.116 1.00 0.00 C ATOM 0 H VAL A 47 0.356 -10.068 2.344 1.00 0.00 H new ATOM 0 HA VAL A 47 -0.153 -7.431 1.468 1.00 0.00 H new ATOM 0 HB VAL A 47 -2.042 -9.756 2.026 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -3.602 -8.597 0.518 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -3.244 -7.631 1.969 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -2.477 -7.222 0.417 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -1.906 -10.143 -0.401 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -0.710 -8.833 -0.539 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.317 -10.303 0.383 1.00 0.00 H new ATOM 692 N LYS A 48 -1.296 -8.308 4.434 1.00 0.00 N ATOM 693 CA LYS A 48 -1.855 -7.798 5.680 1.00 0.00 C ATOM 694 C LYS A 48 -1.093 -6.566 6.155 1.00 0.00 C ATOM 695 O LYS A 48 -1.693 -5.563 6.543 1.00 0.00 O ATOM 696 CB LYS A 48 -1.819 -8.882 6.760 1.00 0.00 C ATOM 697 CG LYS A 48 -3.068 -9.745 6.800 1.00 0.00 C ATOM 698 CD LYS A 48 -2.911 -10.910 7.763 1.00 0.00 C ATOM 699 CE LYS A 48 -3.289 -10.512 9.182 1.00 0.00 C ATOM 700 NZ LYS A 48 -3.250 -11.674 10.112 1.00 0.00 N ATOM 0 H LYS A 48 -1.023 -9.290 4.465 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.890 -7.513 5.494 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.952 -9.521 6.592 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.683 -8.409 7.733 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -3.922 -9.137 7.099 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.281 -10.124 5.801 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.538 -11.740 7.437 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.880 -11.263 7.745 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.607 -9.740 9.537 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -4.289 -10.079 9.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -3.514 -11.362 11.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.920 -12.401 9.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.289 -12.072 10.130 1.00 0.00 H new ATOM 714 N LYS A 49 0.233 -6.647 6.121 1.00 0.00 N ATOM 715 CA LYS A 49 1.079 -5.537 6.545 1.00 0.00 C ATOM 716 C LYS A 49 0.779 -4.282 5.731 1.00 0.00 C ATOM 717 O LYS A 49 0.373 -3.259 6.278 1.00 0.00 O ATOM 718 CB LYS A 49 2.556 -5.911 6.401 1.00 0.00 C ATOM 719 CG LYS A 49 3.143 -6.559 7.643 1.00 0.00 C ATOM 720 CD LYS A 49 2.904 -8.060 7.654 1.00 0.00 C ATOM 721 CE LYS A 49 3.424 -8.698 8.934 1.00 0.00 C ATOM 722 NZ LYS A 49 2.590 -8.333 10.113 1.00 0.00 N ATOM 0 H LYS A 49 0.745 -7.470 5.804 1.00 0.00 H new ATOM 0 HA LYS A 49 0.864 -5.328 7.593 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.669 -6.592 5.558 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.128 -5.014 6.165 1.00 0.00 H new ATOM 0 HG2 LYS A 49 4.214 -6.360 7.687 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.699 -6.112 8.532 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.837 -8.260 7.554 1.00 0.00 H new ATOM 0 HD3 LYS A 49 3.396 -8.514 6.794 1.00 0.00 H new ATOM 0 HE2 LYS A 49 3.438 -9.782 8.820 1.00 0.00 H new ATOM 0 HE3 LYS A 49 4.453 -8.382 9.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.869 -8.915 10.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.731 -7.328 10.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 1.587 -8.501 9.894 1.00 0.00 H new ATOM 736 N TRP A 50 0.981 -4.371 4.421 1.00 0.00 N ATOM 737 CA TRP A 50 0.730 -3.243 3.531 1.00 0.00 C ATOM 738 C TRP A 50 -0.547 -2.510 3.927 1.00 0.00 C ATOM 739 O TRP A 50 -0.527 -1.310 4.199 1.00 0.00 O ATOM 740 CB TRP A 50 0.630 -3.721 2.083 1.00 0.00 C ATOM 741 CG TRP A 50 0.288 -2.627 1.117 1.00 0.00 C ATOM 742 CD1 TRP A 50 1.165 -1.864 0.399 1.00 0.00 C ATOM 743 CD2 TRP A 50 -1.023 -2.172 0.766 1.00 0.00 C ATOM 744 NE1 TRP A 50 0.477 -0.962 -0.377 1.00 0.00 N ATOM 745 CE2 TRP A 50 -0.866 -1.132 -0.170 1.00 0.00 C ATOM 746 CE3 TRP A 50 -2.313 -2.544 1.150 1.00 0.00 C ATOM 747 CZ2 TRP A 50 -1.952 -0.461 -0.724 1.00 0.00 C ATOM 748 CZ3 TRP A 50 -3.391 -1.877 0.599 1.00 0.00 C ATOM 749 CH2 TRP A 50 -3.206 -0.846 -0.331 1.00 0.00 C ATOM 0 H TRP A 50 1.318 -5.212 3.952 1.00 0.00 H new ATOM 0 HA TRP A 50 1.567 -2.550 3.620 1.00 0.00 H new ATOM 0 HB2 TRP A 50 1.579 -4.170 1.790 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -0.127 -4.503 2.018 1.00 0.00 H new ATOM 0 HD1 TRP A 50 2.240 -1.956 0.436 1.00 0.00 H new ATOM 0 HE1 TRP A 50 0.898 -0.277 -1.005 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -2.466 -3.339 1.865 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -1.811 0.336 -1.439 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -4.393 -2.155 0.890 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -4.068 -0.345 -0.746 1.00 0.00 H new ATOM 760 N PHE A 51 -1.657 -3.242 3.957 1.00 0.00 N ATOM 761 CA PHE A 51 -2.944 -2.659 4.320 1.00 0.00 C ATOM 762 C PHE A 51 -2.825 -1.820 5.588 1.00 0.00 C ATOM 763 O PHE A 51 -3.272 -0.674 5.631 1.00 0.00 O ATOM 764 CB PHE A 51 -3.986 -3.761 4.521 1.00 0.00 C ATOM 765 CG PHE A 51 -4.687 -4.163 3.254 1.00 0.00 C ATOM 766 CD1 PHE A 51 -5.566 -3.295 2.628 1.00 0.00 C ATOM 767 CD2 PHE A 51 -4.464 -5.409 2.690 1.00 0.00 C ATOM 768 CE1 PHE A 51 -6.212 -3.662 1.462 1.00 0.00 C ATOM 769 CE2 PHE A 51 -5.106 -5.780 1.523 1.00 0.00 C ATOM 770 CZ PHE A 51 -5.982 -4.906 0.910 1.00 0.00 C ATOM 0 H PHE A 51 -1.691 -4.237 3.735 1.00 0.00 H new ATOM 0 HA PHE A 51 -3.263 -2.009 3.505 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -3.499 -4.636 4.951 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -4.727 -3.421 5.245 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -5.749 -2.320 3.056 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -3.782 -6.097 3.167 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -6.896 -2.976 0.984 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -4.922 -6.753 1.091 1.00 0.00 H new ATOM 0 HZ PHE A 51 -6.486 -5.195 -0.000 1.00 0.00 H new ATOM 780 N GLU A 52 -2.218 -2.398 6.620 1.00 0.00 N ATOM 781 CA GLU A 52 -2.041 -1.705 7.890 1.00 0.00 C ATOM 782 C GLU A 52 -1.296 -0.388 7.690 1.00 0.00 C ATOM 783 O GLU A 52 -1.538 0.589 8.398 1.00 0.00 O ATOM 784 CB GLU A 52 -1.280 -2.589 8.878 1.00 0.00 C ATOM 785 CG GLU A 52 -2.143 -3.658 9.527 1.00 0.00 C ATOM 786 CD GLU A 52 -1.343 -4.875 9.953 1.00 0.00 C ATOM 787 OE1 GLU A 52 -0.122 -4.734 10.175 1.00 0.00 O ATOM 788 OE2 GLU A 52 -1.938 -5.968 10.062 1.00 0.00 O ATOM 0 H GLU A 52 -1.840 -3.345 6.601 1.00 0.00 H new ATOM 0 HA GLU A 52 -3.029 -1.487 8.297 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -0.451 -3.069 8.359 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -0.848 -1.961 9.657 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -2.645 -3.235 10.397 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.921 -3.966 8.828 1.00 0.00 H new ATOM 795 N LYS A 53 -0.387 -0.370 6.720 1.00 0.00 N ATOM 796 CA LYS A 53 0.394 0.825 6.425 1.00 0.00 C ATOM 797 C LYS A 53 -0.465 1.879 5.735 1.00 0.00 C ATOM 798 O LYS A 53 -0.459 3.048 6.122 1.00 0.00 O ATOM 799 CB LYS A 53 1.592 0.470 5.542 1.00 0.00 C ATOM 800 CG LYS A 53 2.841 0.106 6.328 1.00 0.00 C ATOM 801 CD LYS A 53 2.900 -1.383 6.619 1.00 0.00 C ATOM 802 CE LYS A 53 3.416 -2.166 5.422 1.00 0.00 C ATOM 803 NZ LYS A 53 4.900 -2.279 5.430 1.00 0.00 N ATOM 0 H LYS A 53 -0.173 -1.170 6.125 1.00 0.00 H new ATOM 0 HA LYS A 53 0.754 1.236 7.368 1.00 0.00 H new ATOM 0 HB2 LYS A 53 1.322 -0.366 4.897 1.00 0.00 H new ATOM 0 HB3 LYS A 53 1.816 1.315 4.891 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.726 0.403 5.765 1.00 0.00 H new ATOM 0 HG3 LYS A 53 2.857 0.662 7.265 1.00 0.00 H new ATOM 0 HD2 LYS A 53 3.547 -1.561 7.478 1.00 0.00 H new ATOM 0 HD3 LYS A 53 1.907 -1.742 6.889 1.00 0.00 H new ATOM 0 HE2 LYS A 53 2.976 -3.163 5.424 1.00 0.00 H new ATOM 0 HE3 LYS A 53 3.094 -1.677 4.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 5.211 -2.820 4.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 5.321 -1.328 5.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 5.206 -2.768 6.295 1.00 0.00 H new ATOM 817 N MET A 54 -1.204 1.459 4.713 1.00 0.00 N ATOM 818 CA MET A 54 -2.070 2.369 3.971 1.00 0.00 C ATOM 819 C MET A 54 -3.145 2.956 4.879 1.00 0.00 C ATOM 820 O MET A 54 -3.296 4.175 4.970 1.00 0.00 O ATOM 821 CB MET A 54 -2.721 1.641 2.794 1.00 0.00 C ATOM 822 CG MET A 54 -3.409 2.572 1.810 1.00 0.00 C ATOM 823 SD MET A 54 -2.275 3.248 0.583 1.00 0.00 S ATOM 824 CE MET A 54 -2.867 2.447 -0.906 1.00 0.00 C ATOM 0 H MET A 54 -1.221 0.495 4.380 1.00 0.00 H new ATOM 0 HA MET A 54 -1.457 3.185 3.589 1.00 0.00 H new ATOM 0 HB2 MET A 54 -1.960 1.067 2.267 1.00 0.00 H new ATOM 0 HB3 MET A 54 -3.450 0.927 3.177 1.00 0.00 H new ATOM 0 HG2 MET A 54 -4.207 2.031 1.302 1.00 0.00 H new ATOM 0 HG3 MET A 54 -3.876 3.391 2.357 1.00 0.00 H new ATOM 0 HE1 MET A 54 -2.018 2.134 -1.513 1.00 0.00 H new ATOM 0 HE2 MET A 54 -3.462 1.574 -0.638 1.00 0.00 H new ATOM 0 HE3 MET A 54 -3.482 3.145 -1.475 1.00 0.00 H new ATOM 834 N GLN A 55 -3.890 2.082 5.549 1.00 0.00 N ATOM 835 CA GLN A 55 -4.953 2.516 6.448 1.00 0.00 C ATOM 836 C GLN A 55 -4.417 3.490 7.493 1.00 0.00 C ATOM 837 O GLN A 55 -5.143 4.362 7.973 1.00 0.00 O ATOM 838 CB GLN A 55 -5.590 1.308 7.138 1.00 0.00 C ATOM 839 CG GLN A 55 -6.656 0.621 6.301 1.00 0.00 C ATOM 840 CD GLN A 55 -7.230 -0.606 6.979 1.00 0.00 C ATOM 841 OE1 GLN A 55 -7.857 -0.511 8.035 1.00 0.00 O ATOM 842 NE2 GLN A 55 -7.018 -1.771 6.376 1.00 0.00 N ATOM 0 H GLN A 55 -3.777 1.070 5.486 1.00 0.00 H new ATOM 0 HA GLN A 55 -5.711 3.028 5.855 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -4.810 0.586 7.381 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.032 1.630 8.081 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -7.461 1.327 6.094 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -6.229 0.334 5.340 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.493 -1.805 5.502 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -7.380 -2.631 6.787 1.00 0.00 H new ATOM 851 N ALA A 56 -3.144 3.337 7.841 1.00 0.00 N ATOM 852 CA ALA A 56 -2.512 4.204 8.827 1.00 0.00 C ATOM 853 C ALA A 56 -2.046 5.510 8.192 1.00 0.00 C ATOM 854 O ALA A 56 -1.274 6.260 8.787 1.00 0.00 O ATOM 855 CB ALA A 56 -1.342 3.488 9.485 1.00 0.00 C ATOM 0 H ALA A 56 -2.530 2.620 7.454 1.00 0.00 H new ATOM 0 HA ALA A 56 -3.252 4.446 9.590 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.879 4.147 10.219 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.700 2.586 9.981 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -0.608 3.217 8.726 1.00 0.00 H new ATOM 861 N GLY A 57 -2.521 5.774 6.978 1.00 0.00 N ATOM 862 CA GLY A 57 -2.141 6.990 6.283 1.00 0.00 C ATOM 863 C GLY A 57 -0.639 7.152 6.175 1.00 0.00 C ATOM 864 O GLY A 57 -0.117 8.261 6.287 1.00 0.00 O ATOM 0 H GLY A 57 -3.161 5.168 6.464 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.575 6.984 5.283 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -2.559 7.850 6.807 1.00 0.00 H new ATOM 868 N GLN A 58 0.062 6.042 5.959 1.00 0.00 N ATOM 869 CA GLN A 58 1.513 6.066 5.840 1.00 0.00 C ATOM 870 C GLN A 58 1.940 6.030 4.375 1.00 0.00 C ATOM 871 O GLN A 58 2.769 6.832 3.942 1.00 0.00 O ATOM 872 CB GLN A 58 2.127 4.883 6.591 1.00 0.00 C ATOM 873 CG GLN A 58 2.011 4.995 8.102 1.00 0.00 C ATOM 874 CD GLN A 58 2.727 6.211 8.655 1.00 0.00 C ATOM 875 OE1 GLN A 58 3.716 6.676 8.086 1.00 0.00 O ATOM 876 NE2 GLN A 58 2.231 6.736 9.769 1.00 0.00 N ATOM 0 H GLN A 58 -0.354 5.115 5.863 1.00 0.00 H new ATOM 0 HA GLN A 58 1.873 6.995 6.282 1.00 0.00 H new ATOM 0 HB2 GLN A 58 1.640 3.964 6.265 1.00 0.00 H new ATOM 0 HB3 GLN A 58 3.180 4.799 6.321 1.00 0.00 H new ATOM 0 HG2 GLN A 58 0.958 5.041 8.379 1.00 0.00 H new ATOM 0 HG3 GLN A 58 2.422 4.096 8.561 1.00 0.00 H new ATOM 0 HE21 GLN A 58 1.410 6.319 10.208 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.671 7.556 10.186 1.00 0.00 H new ATOM 885 N ILE A 59 1.369 5.100 3.621 1.00 0.00 N ATOM 886 CA ILE A 59 1.689 4.961 2.205 1.00 0.00 C ATOM 887 C ILE A 59 1.130 6.128 1.398 1.00 0.00 C ATOM 888 O ILE A 59 -0.040 6.484 1.534 1.00 0.00 O ATOM 889 CB ILE A 59 1.141 3.642 1.630 1.00 0.00 C ATOM 890 CG1 ILE A 59 1.791 2.446 2.326 1.00 0.00 C ATOM 891 CG2 ILE A 59 1.379 3.581 0.128 1.00 0.00 C ATOM 892 CD1 ILE A 59 1.059 1.142 2.099 1.00 0.00 C ATOM 0 H ILE A 59 0.681 4.430 3.966 1.00 0.00 H new ATOM 0 HA ILE A 59 2.776 4.956 2.126 1.00 0.00 H new ATOM 0 HB ILE A 59 0.067 3.603 1.811 1.00 0.00 H new ATOM 0 HG12 ILE A 59 2.817 2.344 1.972 1.00 0.00 H new ATOM 0 HG13 ILE A 59 1.842 2.643 3.397 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.986 2.643 -0.265 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.873 4.417 -0.355 1.00 0.00 H new ATOM 0 HG23 ILE A 59 2.449 3.639 -0.074 1.00 0.00 H new ATOM 0 HD11 ILE A 59 1.577 0.338 2.622 1.00 0.00 H new ATOM 0 HD12 ILE A 59 0.041 1.225 2.479 1.00 0.00 H new ATOM 0 HD13 ILE A 59 1.031 0.921 1.032 1.00 0.00 H new