USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 375 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 53 LYS NZ :NH3+ 157:sc= 0.588 (180deg=0) USER MOD Set 1.2: A 57 THR OG1 : rot 67:sc= 1.14 USER MOD Set 2.1: A 26 ASN : amide:sc= 0.804 K(o=1.9,f=-6.2!) USER MOD Set 2.2: A 60 LYS NZ :NH3+ 174:sc= 1.13 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 138:sc= 1.03 USER MOD Single : A 29 SER OG : rot 180:sc= 0.558 USER MOD Single : A 32 GLN : amide:sc= -0.0694 X(o=-0.069,f=-0.069) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= 0.559 K(o=0.56,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 141 N GLN A 13 6.526 -10.091 -8.190 1.00 0.00 N ATOM 142 CA GLN A 13 5.178 -10.054 -7.605 1.00 0.00 C ATOM 143 C GLN A 13 5.071 -10.838 -6.285 1.00 0.00 C ATOM 144 O GLN A 13 4.294 -10.457 -5.410 1.00 0.00 O ATOM 145 CB GLN A 13 4.135 -10.502 -8.641 1.00 0.00 C ATOM 146 CG GLN A 13 4.250 -11.975 -9.067 1.00 0.00 C ATOM 147 CD GLN A 13 3.207 -12.348 -10.122 1.00 0.00 C ATOM 148 OE1 GLN A 13 3.457 -12.343 -11.321 1.00 0.00 O ATOM 149 NE2 GLN A 13 1.992 -12.669 -9.723 1.00 0.00 N ATOM 0 HA GLN A 13 4.966 -9.019 -7.336 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.139 -10.332 -8.232 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.227 -9.873 -9.526 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.249 -12.161 -9.462 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.128 -12.616 -8.194 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.768 -12.678 -8.728 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.276 -12.908 -10.409 1.00 0.00 H new ATOM 158 N ALA A 14 5.884 -11.885 -6.105 1.00 0.00 N ATOM 159 CA ALA A 14 5.907 -12.692 -4.884 1.00 0.00 C ATOM 160 C ALA A 14 6.648 -11.992 -3.723 1.00 0.00 C ATOM 161 O ALA A 14 6.277 -12.153 -2.556 1.00 0.00 O ATOM 162 CB ALA A 14 6.533 -14.053 -5.224 1.00 0.00 C ATOM 0 H ALA A 14 6.550 -12.197 -6.811 1.00 0.00 H new ATOM 0 HA ALA A 14 4.886 -12.831 -4.528 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.562 -14.674 -4.329 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.935 -14.547 -5.990 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.547 -13.905 -5.595 1.00 0.00 H new ATOM 168 N ASP A 15 7.642 -11.159 -4.033 1.00 0.00 N ATOM 169 CA ASP A 15 8.351 -10.332 -3.045 1.00 0.00 C ATOM 170 C ASP A 15 7.471 -9.184 -2.537 1.00 0.00 C ATOM 171 O ASP A 15 7.478 -8.848 -1.349 1.00 0.00 O ATOM 172 CB ASP A 15 9.670 -9.823 -3.642 1.00 0.00 C ATOM 173 CG ASP A 15 10.496 -9.033 -2.613 1.00 0.00 C ATOM 174 OD1 ASP A 15 11.043 -9.653 -1.671 1.00 0.00 O ATOM 175 OD2 ASP A 15 10.632 -7.796 -2.763 1.00 0.00 O ATOM 0 H ASP A 15 7.984 -11.035 -4.986 1.00 0.00 H new ATOM 0 HA ASP A 15 8.585 -10.948 -2.177 1.00 0.00 H new ATOM 0 HB2 ASP A 15 10.255 -10.668 -4.005 1.00 0.00 H new ATOM 0 HB3 ASP A 15 9.458 -9.188 -4.503 1.00 0.00 H new ATOM 180 N LEU A 16 6.650 -8.640 -3.435 1.00 0.00 N ATOM 181 CA LEU A 16 5.580 -7.703 -3.109 1.00 0.00 C ATOM 182 C LEU A 16 4.496 -8.378 -2.264 1.00 0.00 C ATOM 183 O LEU A 16 4.120 -7.844 -1.229 1.00 0.00 O ATOM 184 CB LEU A 16 5.002 -7.109 -4.411 1.00 0.00 C ATOM 185 CG LEU A 16 5.966 -6.137 -5.119 1.00 0.00 C ATOM 186 CD1 LEU A 16 5.542 -5.903 -6.567 1.00 0.00 C ATOM 187 CD2 LEU A 16 5.984 -4.790 -4.407 1.00 0.00 C ATOM 0 H LEU A 16 6.714 -8.845 -4.432 1.00 0.00 H new ATOM 0 HA LEU A 16 5.987 -6.889 -2.509 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.751 -7.922 -5.093 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.073 -6.586 -4.183 1.00 0.00 H new ATOM 0 HG LEU A 16 6.957 -6.589 -5.095 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.239 -5.214 -7.043 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.545 -6.851 -7.105 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.539 -5.477 -6.588 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.670 -4.116 -4.920 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.982 -4.362 -4.413 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.313 -4.927 -3.377 1.00 0.00 H new ATOM 199 N ASP A 17 4.034 -9.572 -2.638 1.00 0.00 N ATOM 200 CA ASP A 17 2.996 -10.295 -1.890 1.00 0.00 C ATOM 201 C ASP A 17 3.413 -10.622 -0.442 1.00 0.00 C ATOM 202 O ASP A 17 2.601 -10.512 0.483 1.00 0.00 O ATOM 203 CB ASP A 17 2.648 -11.582 -2.650 1.00 0.00 C ATOM 204 CG ASP A 17 1.357 -12.216 -2.119 1.00 0.00 C ATOM 205 OD1 ASP A 17 0.293 -11.561 -2.239 1.00 0.00 O ATOM 206 OD2 ASP A 17 1.396 -13.354 -1.601 1.00 0.00 O ATOM 0 H ASP A 17 4.366 -10.067 -3.466 1.00 0.00 H new ATOM 0 HA ASP A 17 2.124 -9.645 -1.814 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.536 -11.360 -3.711 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.469 -12.293 -2.558 1.00 0.00 H new ATOM 211 N ALA A 18 4.691 -10.954 -0.226 1.00 0.00 N ATOM 212 CA ALA A 18 5.263 -11.206 1.102 1.00 0.00 C ATOM 213 C ALA A 18 5.308 -9.937 1.974 1.00 0.00 C ATOM 214 O ALA A 18 4.971 -9.981 3.163 1.00 0.00 O ATOM 215 CB ALA A 18 6.672 -11.782 0.926 1.00 0.00 C ATOM 0 H ALA A 18 5.368 -11.057 -0.982 1.00 0.00 H new ATOM 0 HA ALA A 18 4.621 -11.917 1.622 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.111 -11.975 1.905 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.616 -12.714 0.363 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.292 -11.068 0.385 1.00 0.00 H new ATOM 221 N LEU A 19 5.675 -8.796 1.381 1.00 0.00 N ATOM 222 CA LEU A 19 5.680 -7.487 2.041 1.00 0.00 C ATOM 223 C LEU A 19 4.255 -7.051 2.406 1.00 0.00 C ATOM 224 O LEU A 19 3.990 -6.642 3.539 1.00 0.00 O ATOM 225 CB LEU A 19 6.339 -6.474 1.083 1.00 0.00 C ATOM 226 CG LEU A 19 6.499 -5.053 1.667 1.00 0.00 C ATOM 227 CD1 LEU A 19 7.796 -4.924 2.460 1.00 0.00 C ATOM 228 CD2 LEU A 19 6.493 -4.032 0.531 1.00 0.00 C ATOM 0 H LEU A 19 5.983 -8.756 0.409 1.00 0.00 H new ATOM 0 HA LEU A 19 6.244 -7.541 2.972 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.322 -6.849 0.798 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.744 -6.414 0.172 1.00 0.00 H new ATOM 0 HG LEU A 19 5.665 -4.865 2.343 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.880 -3.913 2.858 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.792 -5.639 3.283 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.644 -5.128 1.806 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.606 -3.029 0.943 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.319 -4.240 -0.150 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.550 -4.097 -0.012 1.00 0.00 H new ATOM 240 N LEU A 20 3.332 -7.159 1.446 1.00 0.00 N ATOM 241 CA LEU A 20 1.957 -6.673 1.544 1.00 0.00 C ATOM 242 C LEU A 20 1.145 -7.451 2.593 1.00 0.00 C ATOM 243 O LEU A 20 0.418 -6.836 3.372 1.00 0.00 O ATOM 244 CB LEU A 20 1.314 -6.749 0.153 1.00 0.00 C ATOM 245 CG LEU A 20 1.854 -5.709 -0.856 1.00 0.00 C ATOM 246 CD1 LEU A 20 1.517 -6.097 -2.297 1.00 0.00 C ATOM 247 CD2 LEU A 20 1.261 -4.325 -0.610 1.00 0.00 C ATOM 0 H LEU A 20 3.531 -7.603 0.549 1.00 0.00 H new ATOM 0 HA LEU A 20 1.964 -5.637 1.884 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.472 -7.748 -0.253 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.237 -6.613 0.255 1.00 0.00 H new ATOM 0 HG LEU A 20 2.934 -5.688 -0.712 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.912 -5.344 -2.979 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.964 -7.064 -2.527 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.435 -6.160 -2.413 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.664 -3.622 -1.339 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.177 -4.371 -0.711 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.518 -3.993 0.396 1.00 0.00 H new ATOM 259 N SER A 21 1.307 -8.777 2.691 1.00 0.00 N ATOM 260 CA SER A 21 0.656 -9.573 3.747 1.00 0.00 C ATOM 261 C SER A 21 1.091 -9.175 5.157 1.00 0.00 C ATOM 262 O SER A 21 0.274 -9.226 6.082 1.00 0.00 O ATOM 263 CB SER A 21 0.921 -11.067 3.565 1.00 0.00 C ATOM 264 OG SER A 21 0.096 -11.582 2.536 1.00 0.00 O ATOM 0 H SER A 21 1.884 -9.324 2.052 1.00 0.00 H new ATOM 0 HA SER A 21 -0.409 -9.363 3.644 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.970 -11.232 3.318 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.726 -11.596 4.498 1.00 0.00 H new ATOM 0 HG SER A 21 0.616 -12.195 1.975 1.00 0.00 H new ATOM 270 N ALA A 22 2.336 -8.726 5.345 1.00 0.00 N ATOM 271 CA ALA A 22 2.834 -8.271 6.643 1.00 0.00 C ATOM 272 C ALA A 22 2.223 -6.917 7.052 1.00 0.00 C ATOM 273 O ALA A 22 1.905 -6.716 8.223 1.00 0.00 O ATOM 274 CB ALA A 22 4.366 -8.251 6.609 1.00 0.00 C ATOM 0 H ALA A 22 3.028 -8.668 4.597 1.00 0.00 H new ATOM 0 HA ALA A 22 2.518 -8.970 7.418 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.747 -7.913 7.573 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.739 -9.255 6.403 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.704 -7.571 5.827 1.00 0.00 H new ATOM 280 N VAL A 23 2.000 -5.994 6.106 1.00 0.00 N ATOM 281 CA VAL A 23 1.396 -4.681 6.418 1.00 0.00 C ATOM 282 C VAL A 23 -0.127 -4.759 6.529 1.00 0.00 C ATOM 283 O VAL A 23 -0.710 -4.117 7.405 1.00 0.00 O ATOM 284 CB VAL A 23 1.891 -3.576 5.460 1.00 0.00 C ATOM 285 CG1 VAL A 23 1.693 -3.932 3.998 1.00 0.00 C ATOM 286 CG2 VAL A 23 1.247 -2.215 5.719 1.00 0.00 C ATOM 0 H VAL A 23 2.226 -6.127 5.120 1.00 0.00 H new ATOM 0 HA VAL A 23 1.745 -4.389 7.409 1.00 0.00 H new ATOM 0 HB VAL A 23 2.958 -3.503 5.672 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.059 -3.118 3.372 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.245 -4.843 3.767 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.632 -4.091 3.803 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.640 -1.486 5.011 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.167 -2.294 5.596 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.474 -1.893 6.735 1.00 0.00 H new ATOM 296 N ARG A 24 -0.781 -5.615 5.736 1.00 0.00 N ATOM 297 CA ARG A 24 -2.242 -5.820 5.779 1.00 0.00 C ATOM 298 C ARG A 24 -2.725 -6.533 7.046 1.00 0.00 C ATOM 299 O ARG A 24 -3.838 -6.276 7.509 1.00 0.00 O ATOM 300 CB ARG A 24 -2.669 -6.580 4.505 1.00 0.00 C ATOM 301 CG ARG A 24 -4.162 -6.467 4.149 1.00 0.00 C ATOM 302 CD ARG A 24 -4.580 -5.005 3.931 1.00 0.00 C ATOM 303 NE ARG A 24 -5.878 -4.896 3.237 1.00 0.00 N ATOM 304 CZ ARG A 24 -7.086 -5.089 3.738 1.00 0.00 C ATOM 305 NH1 ARG A 24 -7.280 -5.408 4.986 1.00 0.00 N ATOM 306 NH2 ARG A 24 -8.137 -4.956 2.978 1.00 0.00 N ATOM 0 H ARG A 24 -0.311 -6.192 5.039 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.718 -4.840 5.812 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.082 -6.209 3.665 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.419 -7.634 4.628 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.367 -7.043 3.247 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.762 -6.903 4.948 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.641 -4.498 4.894 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.814 -4.492 3.349 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.838 -4.641 2.250 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.484 -5.517 5.614 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.228 -5.549 5.335 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.028 -4.703 1.996 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.069 -5.105 3.365 1.00 0.00 H new ATOM 320 N ASP A 25 -1.866 -7.360 7.651 1.00 0.00 N ATOM 321 CA ASP A 25 -2.078 -7.996 8.963 1.00 0.00 C ATOM 322 C ASP A 25 -1.499 -7.175 10.139 1.00 0.00 C ATOM 323 O ASP A 25 -1.388 -7.661 11.265 1.00 0.00 O ATOM 324 CB ASP A 25 -1.538 -9.438 8.922 1.00 0.00 C ATOM 325 CG ASP A 25 -2.064 -10.316 10.074 1.00 0.00 C ATOM 326 OD1 ASP A 25 -3.287 -10.300 10.362 1.00 0.00 O ATOM 327 OD2 ASP A 25 -1.262 -11.062 10.687 1.00 0.00 O ATOM 0 H ASP A 25 -0.973 -7.616 7.230 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.150 -8.028 9.156 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.812 -9.895 7.971 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.449 -9.413 8.961 1.00 0.00 H new ATOM 332 N ASN A 26 -1.121 -5.911 9.894 1.00 0.00 N ATOM 333 CA ASN A 26 -0.610 -4.939 10.868 1.00 0.00 C ATOM 334 C ASN A 26 0.694 -5.360 11.596 1.00 0.00 C ATOM 335 O ASN A 26 0.995 -4.870 12.688 1.00 0.00 O ATOM 336 CB ASN A 26 -1.767 -4.485 11.789 1.00 0.00 C ATOM 337 CG ASN A 26 -1.463 -3.210 12.556 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.039 -2.213 11.986 1.00 0.00 O ATOM 339 ND2 ASN A 26 -1.663 -3.187 13.855 1.00 0.00 N ATOM 0 H ASN A 26 -1.167 -5.518 8.954 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.261 -4.064 10.320 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.663 -4.333 11.187 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -1.991 -5.282 12.498 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.465 -2.339 14.387 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -2.016 -4.017 14.331 1.00 0.00 H new ATOM 346 N ARG A 27 1.502 -6.228 10.979 1.00 0.00 N ATOM 347 CA ARG A 27 2.863 -6.580 11.430 1.00 0.00 C ATOM 348 C ARG A 27 3.917 -5.566 10.959 1.00 0.00 C ATOM 349 O ARG A 27 4.953 -5.416 11.607 1.00 0.00 O ATOM 350 CB ARG A 27 3.260 -7.995 10.955 1.00 0.00 C ATOM 351 CG ARG A 27 2.193 -9.081 11.137 1.00 0.00 C ATOM 352 CD ARG A 27 1.729 -9.279 12.585 1.00 0.00 C ATOM 353 NE ARG A 27 0.623 -10.247 12.618 1.00 0.00 N ATOM 354 CZ ARG A 27 0.188 -10.974 13.626 1.00 0.00 C ATOM 355 NH1 ARG A 27 0.726 -10.938 14.811 1.00 0.00 N ATOM 356 NH2 ARG A 27 -0.825 -11.766 13.423 1.00 0.00 N ATOM 0 H ARG A 27 1.226 -6.721 10.130 1.00 0.00 H new ATOM 0 HA ARG A 27 2.838 -6.559 12.520 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.523 -7.943 9.898 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.158 -8.300 11.492 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.328 -8.830 10.523 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.587 -10.026 10.762 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.557 -9.636 13.198 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.406 -8.328 13.008 1.00 0.00 H new ATOM 0 HE ARG A 27 0.123 -10.373 11.738 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.522 -10.326 14.991 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.351 -11.521 15.559 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.260 -11.812 12.502 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.184 -12.341 14.185 1.00 0.00 H new ATOM 370 N LEU A 28 3.655 -4.875 9.845 1.00 0.00 N ATOM 371 CA LEU A 28 4.558 -3.942 9.158 1.00 0.00 C ATOM 372 C LEU A 28 3.827 -2.590 8.984 1.00 0.00 C ATOM 373 O LEU A 28 2.598 -2.567 8.854 1.00 0.00 O ATOM 374 CB LEU A 28 4.955 -4.652 7.838 1.00 0.00 C ATOM 375 CG LEU A 28 6.336 -4.399 7.220 1.00 0.00 C ATOM 376 CD1 LEU A 28 6.569 -2.937 6.923 1.00 0.00 C ATOM 377 CD2 LEU A 28 7.476 -4.870 8.118 1.00 0.00 C ATOM 0 H LEU A 28 2.756 -4.955 9.370 1.00 0.00 H new ATOM 0 HA LEU A 28 5.471 -3.702 9.703 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.866 -5.725 8.007 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.210 -4.385 7.089 1.00 0.00 H new ATOM 0 HG LEU A 28 6.335 -4.975 6.295 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.560 -2.808 6.487 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.814 -2.584 6.220 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.502 -2.363 7.847 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.430 -4.667 7.632 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.433 -4.339 9.069 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.380 -5.941 8.296 1.00 0.00 H new ATOM 389 N SER A 29 4.527 -1.445 9.004 1.00 0.00 N ATOM 390 CA SER A 29 3.913 -0.108 8.829 1.00 0.00 C ATOM 391 C SER A 29 3.885 0.365 7.369 1.00 0.00 C ATOM 392 O SER A 29 4.605 -0.160 6.516 1.00 0.00 O ATOM 393 CB SER A 29 4.547 0.947 9.746 1.00 0.00 C ATOM 394 OG SER A 29 5.727 1.493 9.195 1.00 0.00 O ATOM 0 H SER A 29 5.537 -1.414 9.142 1.00 0.00 H new ATOM 0 HA SER A 29 2.873 -0.228 9.132 1.00 0.00 H new ATOM 0 HB2 SER A 29 3.829 1.747 9.928 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.774 0.497 10.712 1.00 0.00 H new ATOM 0 HG SER A 29 6.097 2.161 9.810 1.00 0.00 H new ATOM 400 N ILE A 30 3.088 1.402 7.082 1.00 0.00 N ATOM 401 CA ILE A 30 3.104 2.124 5.796 1.00 0.00 C ATOM 402 C ILE A 30 4.517 2.644 5.501 1.00 0.00 C ATOM 403 O ILE A 30 5.029 2.458 4.405 1.00 0.00 O ATOM 404 CB ILE A 30 2.107 3.311 5.835 1.00 0.00 C ATOM 405 CG1 ILE A 30 0.664 2.921 6.245 1.00 0.00 C ATOM 406 CG2 ILE A 30 2.082 4.077 4.502 1.00 0.00 C ATOM 407 CD1 ILE A 30 -0.021 1.904 5.325 1.00 0.00 C ATOM 0 H ILE A 30 2.404 1.771 7.743 1.00 0.00 H new ATOM 0 HA ILE A 30 2.805 1.435 5.006 1.00 0.00 H new ATOM 0 HB ILE A 30 2.489 3.962 6.622 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.687 2.515 7.256 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.056 3.825 6.279 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.372 4.901 4.569 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.076 4.471 4.290 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.781 3.403 3.700 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.025 1.696 5.696 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.084 2.311 4.316 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.558 0.981 5.309 1.00 0.00 H new ATOM 419 N GLU A 31 5.173 3.274 6.481 1.00 0.00 N ATOM 420 CA GLU A 31 6.471 3.936 6.269 1.00 0.00 C ATOM 421 C GLU A 31 7.617 2.920 6.152 1.00 0.00 C ATOM 422 O GLU A 31 8.548 3.121 5.367 1.00 0.00 O ATOM 423 CB GLU A 31 6.752 4.929 7.410 1.00 0.00 C ATOM 424 CG GLU A 31 5.761 6.097 7.425 1.00 0.00 C ATOM 425 CD GLU A 31 6.121 7.102 8.536 1.00 0.00 C ATOM 426 OE1 GLU A 31 5.658 6.931 9.693 1.00 0.00 O ATOM 427 OE2 GLU A 31 6.871 8.077 8.269 1.00 0.00 O ATOM 0 H GLU A 31 4.825 3.341 7.438 1.00 0.00 H new ATOM 0 HA GLU A 31 6.416 4.479 5.325 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.705 4.404 8.364 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.765 5.317 7.309 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.768 6.599 6.457 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.750 5.721 7.582 1.00 0.00 H new ATOM 434 N GLN A 32 7.524 1.795 6.867 1.00 0.00 N ATOM 435 CA GLN A 32 8.472 0.694 6.762 1.00 0.00 C ATOM 436 C GLN A 32 8.301 -0.080 5.446 1.00 0.00 C ATOM 437 O GLN A 32 9.291 -0.392 4.786 1.00 0.00 O ATOM 438 CB GLN A 32 8.318 -0.211 7.994 1.00 0.00 C ATOM 439 CG GLN A 32 8.827 0.409 9.299 1.00 0.00 C ATOM 440 CD GLN A 32 10.342 0.595 9.312 1.00 0.00 C ATOM 441 OE1 GLN A 32 10.870 1.690 9.149 1.00 0.00 O ATOM 442 NE2 GLN A 32 11.110 -0.460 9.481 1.00 0.00 N ATOM 0 H GLN A 32 6.778 1.626 7.541 1.00 0.00 H new ATOM 0 HA GLN A 32 9.487 1.091 6.742 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.265 -0.467 8.113 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.854 -1.143 7.815 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.345 1.375 9.449 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.536 -0.226 10.136 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.690 -1.380 9.618 1.00 0.00 H new ATOM 0 HE22 GLN A 32 12.125 -0.358 9.475 1.00 0.00 H new ATOM 451 N ALA A 33 7.076 -0.327 4.977 1.00 0.00 N ATOM 452 CA ALA A 33 6.850 -0.974 3.679 1.00 0.00 C ATOM 453 C ALA A 33 7.292 -0.085 2.498 1.00 0.00 C ATOM 454 O ALA A 33 7.657 -0.606 1.443 1.00 0.00 O ATOM 455 CB ALA A 33 5.387 -1.415 3.566 1.00 0.00 C ATOM 0 H ALA A 33 6.220 -0.088 5.478 1.00 0.00 H new ATOM 0 HA ALA A 33 7.478 -1.864 3.624 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.225 -1.895 2.601 1.00 0.00 H new ATOM 0 HB2 ALA A 33 5.157 -2.120 4.365 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.737 -0.544 3.652 1.00 0.00 H new ATOM 461 N VAL A 34 7.332 1.240 2.677 1.00 0.00 N ATOM 462 CA VAL A 34 7.932 2.191 1.724 1.00 0.00 C ATOM 463 C VAL A 34 9.465 2.152 1.811 1.00 0.00 C ATOM 464 O VAL A 34 10.119 2.070 0.774 1.00 0.00 O ATOM 465 CB VAL A 34 7.377 3.608 1.970 1.00 0.00 C ATOM 466 CG1 VAL A 34 8.102 4.701 1.173 1.00 0.00 C ATOM 467 CG2 VAL A 34 5.899 3.681 1.571 1.00 0.00 C ATOM 0 H VAL A 34 6.942 1.694 3.503 1.00 0.00 H new ATOM 0 HA VAL A 34 7.660 1.899 0.710 1.00 0.00 H new ATOM 0 HB VAL A 34 7.527 3.789 3.034 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.657 5.670 1.397 1.00 0.00 H new ATOM 0 HG12 VAL A 34 9.157 4.713 1.449 1.00 0.00 H new ATOM 0 HG13 VAL A 34 8.008 4.497 0.106 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.523 4.688 1.751 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.795 3.439 0.513 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.326 2.968 2.164 1.00 0.00 H new ATOM 477 N THR A 35 10.058 2.147 3.014 1.00 0.00 N ATOM 478 CA THR A 35 11.526 2.212 3.162 1.00 0.00 C ATOM 479 C THR A 35 12.246 0.937 2.722 1.00 0.00 C ATOM 480 O THR A 35 13.373 1.009 2.230 1.00 0.00 O ATOM 481 CB THR A 35 11.957 2.665 4.565 1.00 0.00 C ATOM 482 OG1 THR A 35 13.213 3.300 4.460 1.00 0.00 O ATOM 483 CG2 THR A 35 12.140 1.553 5.592 1.00 0.00 C ATOM 0 H THR A 35 9.549 2.099 3.897 1.00 0.00 H new ATOM 0 HA THR A 35 11.848 2.986 2.465 1.00 0.00 H new ATOM 0 HB THR A 35 11.146 3.304 4.914 1.00 0.00 H new ATOM 0 HG1 THR A 35 13.504 3.598 5.347 1.00 0.00 H new ATOM 0 HG21 THR A 35 12.444 1.985 6.545 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.199 1.017 5.720 1.00 0.00 H new ATOM 0 HG23 THR A 35 12.907 0.861 5.246 1.00 0.00 H new ATOM 491 N LEU A 36 11.592 -0.225 2.823 1.00 0.00 N ATOM 492 CA LEU A 36 12.109 -1.515 2.345 1.00 0.00 C ATOM 493 C LEU A 36 11.944 -1.713 0.824 1.00 0.00 C ATOM 494 O LEU A 36 12.484 -2.675 0.274 1.00 0.00 O ATOM 495 CB LEU A 36 11.444 -2.656 3.146 1.00 0.00 C ATOM 496 CG LEU A 36 11.720 -2.632 4.662 1.00 0.00 C ATOM 497 CD1 LEU A 36 11.009 -3.811 5.324 1.00 0.00 C ATOM 498 CD2 LEU A 36 13.212 -2.709 4.998 1.00 0.00 C ATOM 0 H LEU A 36 10.668 -0.298 3.249 1.00 0.00 H new ATOM 0 HA LEU A 36 13.185 -1.528 2.517 1.00 0.00 H new ATOM 0 HB2 LEU A 36 10.367 -2.612 2.987 1.00 0.00 H new ATOM 0 HB3 LEU A 36 11.786 -3.610 2.744 1.00 0.00 H new ATOM 0 HG LEU A 36 11.345 -1.680 5.038 1.00 0.00 H new ATOM 0 HD11 LEU A 36 11.202 -3.797 6.397 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.936 -3.734 5.148 1.00 0.00 H new ATOM 0 HD13 LEU A 36 11.381 -4.744 4.901 1.00 0.00 H new ATOM 0 HD21 LEU A 36 13.343 -2.688 6.080 1.00 0.00 H new ATOM 0 HD22 LEU A 36 13.627 -3.635 4.600 1.00 0.00 H new ATOM 0 HD23 LEU A 36 13.729 -1.859 4.553 1.00 0.00 H new ATOM 686 N ASP A 51 2.506 7.300 -5.506 1.00 0.00 N ATOM 687 CA ASP A 51 3.763 6.844 -4.903 1.00 0.00 C ATOM 688 C ASP A 51 3.528 5.716 -3.877 1.00 0.00 C ATOM 689 O ASP A 51 2.395 5.486 -3.448 1.00 0.00 O ATOM 690 CB ASP A 51 4.502 8.042 -4.283 1.00 0.00 C ATOM 691 CG ASP A 51 4.741 9.175 -5.295 1.00 0.00 C ATOM 692 OD1 ASP A 51 5.572 8.976 -6.212 1.00 0.00 O ATOM 693 OD2 ASP A 51 4.125 10.261 -5.166 1.00 0.00 O ATOM 0 HA ASP A 51 4.392 6.417 -5.684 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.924 8.426 -3.443 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.460 7.707 -3.885 1.00 0.00 H new ATOM 698 N ALA A 52 4.585 5.011 -3.458 1.00 0.00 N ATOM 699 CA ALA A 52 4.478 3.841 -2.578 1.00 0.00 C ATOM 700 C ALA A 52 3.688 4.111 -1.281 1.00 0.00 C ATOM 701 O ALA A 52 2.867 3.286 -0.887 1.00 0.00 O ATOM 702 CB ALA A 52 5.889 3.326 -2.281 1.00 0.00 C ATOM 0 H ALA A 52 5.544 5.237 -3.721 1.00 0.00 H new ATOM 0 HA ALA A 52 3.900 3.079 -3.100 1.00 0.00 H new ATOM 0 HB1 ALA A 52 5.829 2.456 -1.628 1.00 0.00 H new ATOM 0 HB2 ALA A 52 6.378 3.046 -3.214 1.00 0.00 H new ATOM 0 HB3 ALA A 52 6.466 4.109 -1.790 1.00 0.00 H new ATOM 708 N LYS A 53 3.857 5.287 -0.661 1.00 0.00 N ATOM 709 CA LYS A 53 3.108 5.705 0.542 1.00 0.00 C ATOM 710 C LYS A 53 1.599 5.736 0.273 1.00 0.00 C ATOM 711 O LYS A 53 0.824 5.088 0.976 1.00 0.00 O ATOM 712 CB LYS A 53 3.665 7.069 1.015 1.00 0.00 C ATOM 713 CG LYS A 53 3.416 7.419 2.491 1.00 0.00 C ATOM 714 CD LYS A 53 1.946 7.621 2.868 1.00 0.00 C ATOM 715 CE LYS A 53 1.763 7.950 4.354 1.00 0.00 C ATOM 716 NZ LYS A 53 0.320 7.989 4.704 1.00 0.00 N ATOM 0 H LYS A 53 4.526 5.987 -0.982 1.00 0.00 H new ATOM 0 HA LYS A 53 3.246 4.980 1.344 1.00 0.00 H new ATOM 0 HB2 LYS A 53 4.740 7.083 0.834 1.00 0.00 H new ATOM 0 HB3 LYS A 53 3.227 7.853 0.397 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.829 6.624 3.112 1.00 0.00 H new ATOM 0 HG3 LYS A 53 3.966 8.329 2.731 1.00 0.00 H new ATOM 0 HD2 LYS A 53 1.527 8.427 2.266 1.00 0.00 H new ATOM 0 HD3 LYS A 53 1.385 6.718 2.627 1.00 0.00 H new ATOM 0 HE2 LYS A 53 2.271 7.202 4.963 1.00 0.00 H new ATOM 0 HE3 LYS A 53 2.224 8.912 4.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 0.206 7.822 5.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -0.072 8.921 4.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -0.186 7.251 4.174 1.00 0.00 H new ATOM 730 N GLU A 54 1.190 6.441 -0.781 1.00 0.00 N ATOM 731 CA GLU A 54 -0.211 6.543 -1.225 1.00 0.00 C ATOM 732 C GLU A 54 -0.807 5.162 -1.551 1.00 0.00 C ATOM 733 O GLU A 54 -1.929 4.860 -1.135 1.00 0.00 O ATOM 734 CB GLU A 54 -0.268 7.491 -2.440 1.00 0.00 C ATOM 735 CG GLU A 54 -1.678 7.783 -2.976 1.00 0.00 C ATOM 736 CD GLU A 54 -2.572 8.602 -2.026 1.00 0.00 C ATOM 737 OE1 GLU A 54 -2.074 9.253 -1.075 1.00 0.00 O ATOM 738 OE2 GLU A 54 -3.808 8.605 -2.253 1.00 0.00 O ATOM 0 H GLU A 54 1.834 6.972 -1.368 1.00 0.00 H new ATOM 0 HA GLU A 54 -0.820 6.950 -0.418 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.202 8.436 -2.166 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.327 7.060 -3.245 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.589 8.319 -3.921 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.173 6.836 -3.192 1.00 0.00 H new ATOM 745 N ILE A 55 -0.042 4.291 -2.219 1.00 0.00 N ATOM 746 CA ILE A 55 -0.445 2.916 -2.552 1.00 0.00 C ATOM 747 C ILE A 55 -0.677 2.083 -1.282 1.00 0.00 C ATOM 748 O ILE A 55 -1.748 1.496 -1.122 1.00 0.00 O ATOM 749 CB ILE A 55 0.594 2.255 -3.488 1.00 0.00 C ATOM 750 CG1 ILE A 55 0.669 2.976 -4.855 1.00 0.00 C ATOM 751 CG2 ILE A 55 0.226 0.777 -3.715 1.00 0.00 C ATOM 752 CD1 ILE A 55 1.987 2.705 -5.588 1.00 0.00 C ATOM 0 H ILE A 55 0.894 4.525 -2.551 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.394 2.958 -3.087 1.00 0.00 H new ATOM 0 HB ILE A 55 1.569 2.330 -3.007 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -0.164 2.652 -5.479 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.555 4.049 -4.703 1.00 0.00 H new ATOM 0 HG21 ILE A 55 0.961 0.316 -4.375 1.00 0.00 H new ATOM 0 HG22 ILE A 55 0.218 0.253 -2.759 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -0.762 0.714 -4.172 1.00 0.00 H new ATOM 0 HD11 ILE A 55 1.989 3.234 -6.541 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.821 3.053 -4.978 1.00 0.00 H new ATOM 0 HD13 ILE A 55 2.091 1.635 -5.767 1.00 0.00 H new ATOM 764 N LEU A 56 0.282 2.058 -0.348 1.00 0.00 N ATOM 765 CA LEU A 56 0.163 1.308 0.902 1.00 0.00 C ATOM 766 C LEU A 56 -0.965 1.839 1.796 1.00 0.00 C ATOM 767 O LEU A 56 -1.665 1.045 2.421 1.00 0.00 O ATOM 768 CB LEU A 56 1.505 1.313 1.673 1.00 0.00 C ATOM 769 CG LEU A 56 2.491 0.166 1.393 1.00 0.00 C ATOM 770 CD1 LEU A 56 1.830 -1.211 1.451 1.00 0.00 C ATOM 771 CD2 LEU A 56 3.208 0.297 0.060 1.00 0.00 C ATOM 0 H LEU A 56 1.165 2.561 -0.441 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.091 0.283 0.633 1.00 0.00 H new ATOM 0 HB2 LEU A 56 2.013 2.253 1.457 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.280 1.310 2.739 1.00 0.00 H new ATOM 0 HG LEU A 56 3.225 0.250 2.195 1.00 0.00 H new ATOM 0 HD11 LEU A 56 2.574 -1.981 1.245 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.408 -1.370 2.443 1.00 0.00 H new ATOM 0 HD13 LEU A 56 1.036 -1.265 0.706 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.887 -0.545 -0.072 1.00 0.00 H new ATOM 0 HD22 LEU A 56 2.476 0.303 -0.748 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.776 1.227 0.042 1.00 0.00 H new ATOM 783 N THR A 57 -1.180 3.158 1.839 1.00 0.00 N ATOM 784 CA THR A 57 -2.256 3.783 2.625 1.00 0.00 C ATOM 785 C THR A 57 -3.635 3.312 2.143 1.00 0.00 C ATOM 786 O THR A 57 -4.454 2.877 2.953 1.00 0.00 O ATOM 787 CB THR A 57 -2.163 5.321 2.591 1.00 0.00 C ATOM 788 OG1 THR A 57 -0.933 5.737 3.142 1.00 0.00 O ATOM 789 CG2 THR A 57 -3.242 5.997 3.433 1.00 0.00 C ATOM 0 H THR A 57 -0.609 3.830 1.326 1.00 0.00 H new ATOM 0 HA THR A 57 -2.129 3.466 3.660 1.00 0.00 H new ATOM 0 HB THR A 57 -2.277 5.603 1.544 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.199 5.443 2.563 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.127 7.079 3.371 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.226 5.715 3.058 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.145 5.681 4.471 1.00 0.00 H new ATOM 797 N ARG A 58 -3.879 3.325 0.823 1.00 0.00 N ATOM 798 CA ARG A 58 -5.139 2.830 0.234 1.00 0.00 C ATOM 799 C ARG A 58 -5.303 1.321 0.384 1.00 0.00 C ATOM 800 O ARG A 58 -6.398 0.857 0.690 1.00 0.00 O ATOM 801 CB ARG A 58 -5.235 3.232 -1.244 1.00 0.00 C ATOM 802 CG ARG A 58 -5.345 4.744 -1.454 1.00 0.00 C ATOM 803 CD ARG A 58 -5.434 5.053 -2.950 1.00 0.00 C ATOM 804 NE ARG A 58 -5.453 6.510 -3.166 1.00 0.00 N ATOM 805 CZ ARG A 58 -6.326 7.251 -3.810 1.00 0.00 C ATOM 806 NH1 ARG A 58 -7.356 6.758 -4.437 1.00 0.00 N ATOM 807 NH2 ARG A 58 -6.150 8.536 -3.818 1.00 0.00 N ATOM 0 H ARG A 58 -3.214 3.677 0.135 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.953 3.297 0.789 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.356 2.862 -1.772 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.103 2.746 -1.690 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.226 5.129 -0.941 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -4.479 5.245 -1.020 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.585 4.611 -3.472 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -6.334 4.604 -3.369 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.672 7.020 -2.754 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -7.515 5.750 -4.443 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -8.004 7.380 -4.922 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -5.351 8.944 -3.333 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -6.811 9.138 -4.309 1.00 0.00 H new ATOM 821 N PHE A 59 -4.229 0.548 0.204 1.00 0.00 N ATOM 822 CA PHE A 59 -4.240 -0.907 0.366 1.00 0.00 C ATOM 823 C PHE A 59 -4.570 -1.336 1.795 1.00 0.00 C ATOM 824 O PHE A 59 -5.446 -2.180 1.989 1.00 0.00 O ATOM 825 CB PHE A 59 -2.888 -1.452 -0.110 1.00 0.00 C ATOM 826 CG PHE A 59 -2.680 -2.918 0.201 1.00 0.00 C ATOM 827 CD1 PHE A 59 -3.468 -3.901 -0.424 1.00 0.00 C ATOM 828 CD2 PHE A 59 -1.718 -3.293 1.158 1.00 0.00 C ATOM 829 CE1 PHE A 59 -3.307 -5.253 -0.086 1.00 0.00 C ATOM 830 CE2 PHE A 59 -1.551 -4.643 1.490 1.00 0.00 C ATOM 831 CZ PHE A 59 -2.345 -5.623 0.875 1.00 0.00 C ATOM 0 H PHE A 59 -3.317 0.920 -0.061 1.00 0.00 H new ATOM 0 HA PHE A 59 -5.038 -1.331 -0.243 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -2.805 -1.303 -1.186 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -2.089 -0.874 0.355 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.199 -3.614 -1.166 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.109 -2.540 1.636 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -3.918 -6.007 -0.560 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -0.810 -4.931 2.221 1.00 0.00 H new ATOM 0 HZ PHE A 59 -2.219 -6.663 1.139 1.00 0.00 H new ATOM 841 N LYS A 60 -3.934 -0.715 2.806 1.00 0.00 N ATOM 842 CA LYS A 60 -4.167 -1.055 4.221 1.00 0.00 C ATOM 843 C LYS A 60 -5.560 -0.638 4.708 1.00 0.00 C ATOM 844 O LYS A 60 -6.184 -1.349 5.497 1.00 0.00 O ATOM 845 CB LYS A 60 -3.038 -0.482 5.093 1.00 0.00 C ATOM 846 CG LYS A 60 -3.010 -1.117 6.494 1.00 0.00 C ATOM 847 CD LYS A 60 -1.860 -0.563 7.350 1.00 0.00 C ATOM 848 CE LYS A 60 -1.812 -1.302 8.691 1.00 0.00 C ATOM 849 NZ LYS A 60 -0.624 -0.913 9.495 1.00 0.00 N ATOM 0 H LYS A 60 -3.251 0.029 2.667 1.00 0.00 H new ATOM 0 HA LYS A 60 -4.147 -2.141 4.314 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -2.080 -0.649 4.601 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -3.165 0.597 5.187 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -3.959 -0.931 6.996 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -2.905 -2.198 6.401 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -0.913 -0.682 6.824 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -2.000 0.505 7.517 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -2.719 -1.088 9.256 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -1.794 -2.377 8.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -0.680 -1.356 10.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 0.241 -1.232 9.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -0.600 0.121 9.601 1.00 0.00 H new ATOM 863 N ASP A 61 -6.086 0.476 4.190 1.00 0.00 N ATOM 864 CA ASP A 61 -7.456 0.948 4.448 1.00 0.00 C ATOM 865 C ASP A 61 -8.544 0.129 3.711 1.00 0.00 C ATOM 866 O ASP A 61 -9.729 0.255 4.017 1.00 0.00 O ATOM 867 CB ASP A 61 -7.528 2.438 4.077 1.00 0.00 C ATOM 868 CG ASP A 61 -8.851 3.104 4.505 1.00 0.00 C ATOM 869 OD1 ASP A 61 -9.132 3.163 5.726 1.00 0.00 O ATOM 870 OD2 ASP A 61 -9.588 3.610 3.624 1.00 0.00 O ATOM 0 H ASP A 61 -5.563 1.090 3.566 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.671 0.806 5.507 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -6.696 2.964 4.545 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -7.407 2.544 2.999 1.00 0.00 H new ATOM 875 N GLY A 62 -8.164 -0.729 2.755 1.00 0.00 N ATOM 876 CA GLY A 62 -9.078 -1.536 1.932 1.00 0.00 C ATOM 877 C GLY A 62 -9.696 -0.801 0.731 1.00 0.00 C ATOM 878 O GLY A 62 -10.588 -1.344 0.070 1.00 0.00 O ATOM 0 H GLY A 62 -7.183 -0.886 2.525 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -8.537 -2.408 1.565 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -9.884 -1.904 2.567 1.00 0.00 H new ATOM 882 N GLY A 63 -9.224 0.415 0.425 1.00 0.00 N ATOM 883 CA GLY A 63 -9.566 1.181 -0.783 1.00 0.00 C ATOM 884 C GLY A 63 -8.824 0.724 -2.051 1.00 0.00 C ATOM 885 O GLY A 63 -9.155 1.177 -3.151 1.00 0.00 O ATOM 0 H GLY A 63 -8.571 0.910 1.032 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.639 1.104 -0.956 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -9.346 2.234 -0.606 1.00 0.00 H new ATOM 889 N LEU A 64 -7.843 -0.177 -1.918 1.00 0.00 N ATOM 890 CA LEU A 64 -7.080 -0.803 -3.009 1.00 0.00 C ATOM 891 C LEU A 64 -6.947 -2.320 -2.763 1.00 0.00 C ATOM 892 O LEU A 64 -6.748 -2.746 -1.620 1.00 0.00 O ATOM 893 CB LEU A 64 -5.707 -0.107 -3.096 1.00 0.00 C ATOM 894 CG LEU A 64 -4.942 -0.316 -4.410 1.00 0.00 C ATOM 895 CD1 LEU A 64 -5.566 0.501 -5.538 1.00 0.00 C ATOM 896 CD2 LEU A 64 -3.500 0.155 -4.237 1.00 0.00 C ATOM 0 H LEU A 64 -7.543 -0.507 -1.001 1.00 0.00 H new ATOM 0 HA LEU A 64 -7.597 -0.683 -3.961 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.851 0.963 -2.946 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -5.086 -0.463 -2.274 1.00 0.00 H new ATOM 0 HG LEU A 64 -4.982 -1.376 -4.659 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -5.007 0.336 -6.459 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -6.601 0.191 -5.682 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -5.537 1.560 -5.280 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -2.955 0.007 -5.169 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -3.492 1.213 -3.975 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -3.023 -0.419 -3.443 1.00 0.00 H new ATOM 908 N ASP A 65 -7.051 -3.132 -3.816 1.00 0.00 N ATOM 909 CA ASP A 65 -6.929 -4.595 -3.751 1.00 0.00 C ATOM 910 C ASP A 65 -5.470 -5.070 -3.898 1.00 0.00 C ATOM 911 O ASP A 65 -4.620 -4.335 -4.404 1.00 0.00 O ATOM 912 CB ASP A 65 -7.831 -5.259 -4.805 1.00 0.00 C ATOM 913 CG ASP A 65 -9.275 -4.735 -4.764 1.00 0.00 C ATOM 914 OD1 ASP A 65 -10.071 -5.221 -3.922 1.00 0.00 O ATOM 915 OD2 ASP A 65 -9.622 -3.849 -5.582 1.00 0.00 O ATOM 0 H ASP A 65 -7.226 -2.787 -4.760 1.00 0.00 H new ATOM 0 HA ASP A 65 -7.262 -4.902 -2.760 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -7.413 -5.084 -5.797 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -7.835 -6.337 -4.646 1.00 0.00 H new ATOM 920 N ARG A 66 -5.179 -6.319 -3.506 1.00 0.00 N ATOM 921 CA ARG A 66 -3.839 -6.937 -3.584 1.00 0.00 C ATOM 922 C ARG A 66 -3.238 -6.873 -4.990 1.00 0.00 C ATOM 923 O ARG A 66 -2.091 -6.456 -5.150 1.00 0.00 O ATOM 924 CB ARG A 66 -3.935 -8.386 -3.079 1.00 0.00 C ATOM 925 CG ARG A 66 -2.576 -9.096 -2.988 1.00 0.00 C ATOM 926 CD ARG A 66 -1.611 -8.520 -1.949 1.00 0.00 C ATOM 927 NE ARG A 66 -2.093 -8.789 -0.577 1.00 0.00 N ATOM 928 CZ ARG A 66 -1.533 -9.579 0.321 1.00 0.00 C ATOM 929 NH1 ARG A 66 -0.486 -10.301 0.071 1.00 0.00 N ATOM 930 NH2 ARG A 66 -2.013 -9.684 1.522 1.00 0.00 N ATOM 0 H ARG A 66 -5.883 -6.946 -3.116 1.00 0.00 H new ATOM 0 HA ARG A 66 -3.159 -6.368 -2.950 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -4.404 -8.389 -2.095 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -4.587 -8.952 -3.744 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -2.748 -10.148 -2.758 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -2.097 -9.058 -3.966 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -0.622 -8.957 -2.084 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -1.508 -7.445 -2.099 1.00 0.00 H new ATOM 0 HE ARG A 66 -2.950 -8.313 -0.294 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -0.057 -10.275 -0.854 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -0.091 -10.896 0.799 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -2.840 -9.150 1.789 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -1.563 -10.301 2.199 1.00 0.00 H new ATOM 944 N ALA A 67 -4.023 -7.239 -6.001 1.00 0.00 N ATOM 945 CA ALA A 67 -3.589 -7.278 -7.399 1.00 0.00 C ATOM 946 C ALA A 67 -3.220 -5.880 -7.935 1.00 0.00 C ATOM 947 O ALA A 67 -2.221 -5.720 -8.644 1.00 0.00 O ATOM 948 CB ALA A 67 -4.722 -7.898 -8.230 1.00 0.00 C ATOM 0 H ALA A 67 -4.994 -7.522 -5.872 1.00 0.00 H new ATOM 0 HA ALA A 67 -2.684 -7.881 -7.474 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -4.424 -7.939 -9.278 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -4.926 -8.907 -7.871 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -5.621 -7.289 -8.132 1.00 0.00 H new ATOM 954 N ALA A 68 -3.986 -4.851 -7.549 1.00 0.00 N ATOM 955 CA ALA A 68 -3.688 -3.459 -7.853 1.00 0.00 C ATOM 956 C ALA A 68 -2.459 -2.961 -7.071 1.00 0.00 C ATOM 957 O ALA A 68 -1.543 -2.403 -7.668 1.00 0.00 O ATOM 958 CB ALA A 68 -4.943 -2.626 -7.581 1.00 0.00 C ATOM 0 H ALA A 68 -4.842 -4.972 -7.008 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.422 -3.355 -8.905 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -4.740 -1.578 -7.803 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -5.758 -2.979 -8.213 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -5.226 -2.726 -6.533 1.00 0.00 H new ATOM 964 N ALA A 69 -2.365 -3.232 -5.762 1.00 0.00 N ATOM 965 CA ALA A 69 -1.234 -2.814 -4.931 1.00 0.00 C ATOM 966 C ALA A 69 0.110 -3.348 -5.468 1.00 0.00 C ATOM 967 O ALA A 69 1.078 -2.597 -5.563 1.00 0.00 O ATOM 968 CB ALA A 69 -1.485 -3.250 -3.484 1.00 0.00 C ATOM 0 H ALA A 69 -3.078 -3.751 -5.249 1.00 0.00 H new ATOM 0 HA ALA A 69 -1.157 -1.727 -4.965 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -0.646 -2.941 -2.860 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.400 -2.785 -3.117 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -1.588 -4.334 -3.443 1.00 0.00 H new ATOM 974 N GLN A 70 0.154 -4.613 -5.903 1.00 0.00 N ATOM 975 CA GLN A 70 1.334 -5.196 -6.558 1.00 0.00 C ATOM 976 C GLN A 70 1.644 -4.520 -7.903 1.00 0.00 C ATOM 977 O GLN A 70 2.808 -4.227 -8.181 1.00 0.00 O ATOM 978 CB GLN A 70 1.128 -6.698 -6.804 1.00 0.00 C ATOM 979 CG GLN A 70 1.071 -7.541 -5.526 1.00 0.00 C ATOM 980 CD GLN A 70 0.595 -8.963 -5.821 1.00 0.00 C ATOM 981 OE1 GLN A 70 -0.562 -9.218 -6.129 1.00 0.00 O ATOM 982 NE2 GLN A 70 1.456 -9.954 -5.767 1.00 0.00 N ATOM 0 H GLN A 70 -0.627 -5.263 -5.811 1.00 0.00 H new ATOM 0 HA GLN A 70 2.175 -5.034 -5.883 1.00 0.00 H new ATOM 0 HB2 GLN A 70 0.202 -6.840 -7.361 1.00 0.00 H new ATOM 0 HB3 GLN A 70 1.938 -7.066 -7.433 1.00 0.00 H new ATOM 0 HG2 GLN A 70 2.058 -7.574 -5.065 1.00 0.00 H new ATOM 0 HG3 GLN A 70 0.399 -7.072 -4.808 1.00 0.00 H new ATOM 0 HE21 GLN A 70 2.427 -9.773 -5.513 1.00 0.00 H new ATOM 0 HE22 GLN A 70 1.153 -10.905 -5.979 1.00 0.00 H new ATOM 991 N ALA A 71 0.627 -4.225 -8.725 1.00 0.00 N ATOM 992 CA ALA A 71 0.818 -3.628 -10.045 1.00 0.00 C ATOM 993 C ALA A 71 1.360 -2.194 -9.943 1.00 0.00 C ATOM 994 O ALA A 71 2.389 -1.884 -10.545 1.00 0.00 O ATOM 995 CB ALA A 71 -0.504 -3.703 -10.819 1.00 0.00 C ATOM 0 H ALA A 71 -0.350 -4.396 -8.489 1.00 0.00 H new ATOM 0 HA ALA A 71 1.574 -4.190 -10.594 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -0.373 -3.260 -11.806 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -0.804 -4.745 -10.926 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -1.275 -3.157 -10.276 1.00 0.00 H new ATOM 1001 N LEU A 72 0.734 -1.341 -9.122 1.00 0.00 N ATOM 1002 CA LEU A 72 1.160 0.040 -8.905 1.00 0.00 C ATOM 1003 C LEU A 72 2.568 0.136 -8.293 1.00 0.00 C ATOM 1004 O LEU A 72 3.355 0.986 -8.713 1.00 0.00 O ATOM 1005 CB LEU A 72 0.115 0.770 -8.037 1.00 0.00 C ATOM 1006 CG LEU A 72 -1.170 1.291 -8.718 1.00 0.00 C ATOM 1007 CD1 LEU A 72 -0.906 1.905 -10.091 1.00 0.00 C ATOM 1008 CD2 LEU A 72 -2.285 0.266 -8.873 1.00 0.00 C ATOM 0 H LEU A 72 -0.094 -1.598 -8.584 1.00 0.00 H new ATOM 0 HA LEU A 72 1.224 0.530 -9.877 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -0.184 0.092 -7.237 1.00 0.00 H new ATOM 0 HB3 LEU A 72 0.609 1.620 -7.566 1.00 0.00 H new ATOM 0 HG LEU A 72 -1.511 2.053 -8.017 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -1.845 2.253 -10.521 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -0.220 2.746 -9.988 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.464 1.155 -10.746 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -3.141 0.731 -9.362 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -1.931 -0.568 -9.478 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -2.582 -0.100 -7.890 1.00 0.00 H new ATOM 1020 N LEU A 73 2.933 -0.762 -7.368 1.00 0.00 N ATOM 1021 CA LEU A 73 4.295 -0.829 -6.813 1.00 0.00 C ATOM 1022 C LEU A 73 5.340 -1.327 -7.830 1.00 0.00 C ATOM 1023 O LEU A 73 6.480 -0.856 -7.812 1.00 0.00 O ATOM 1024 CB LEU A 73 4.294 -1.720 -5.559 1.00 0.00 C ATOM 1025 CG LEU A 73 3.603 -1.093 -4.331 1.00 0.00 C ATOM 1026 CD1 LEU A 73 3.527 -2.114 -3.191 1.00 0.00 C ATOM 1027 CD2 LEU A 73 4.299 0.167 -3.808 1.00 0.00 C ATOM 0 H LEU A 73 2.297 -1.460 -6.984 1.00 0.00 H new ATOM 0 HA LEU A 73 4.589 0.187 -6.550 1.00 0.00 H new ATOM 0 HB2 LEU A 73 3.799 -2.661 -5.798 1.00 0.00 H new ATOM 0 HB3 LEU A 73 5.325 -1.959 -5.298 1.00 0.00 H new ATOM 0 HG LEU A 73 2.608 -0.801 -4.668 1.00 0.00 H new ATOM 0 HD11 LEU A 73 3.037 -1.661 -2.329 1.00 0.00 H new ATOM 0 HD12 LEU A 73 2.955 -2.983 -3.518 1.00 0.00 H new ATOM 0 HD13 LEU A 73 4.534 -2.426 -2.914 1.00 0.00 H new ATOM 0 HD21 LEU A 73 3.756 0.551 -2.944 1.00 0.00 H new ATOM 0 HD22 LEU A 73 5.320 -0.076 -3.516 1.00 0.00 H new ATOM 0 HD23 LEU A 73 4.317 0.925 -4.591 1.00 0.00 H new ATOM 1039 N ALA A 74 4.961 -2.226 -8.743 1.00 0.00 N ATOM 1040 CA ALA A 74 5.798 -2.682 -9.864 1.00 0.00 C ATOM 1041 C ALA A 74 5.855 -1.700 -11.062 1.00 0.00 C ATOM 1042 O ALA A 74 6.565 -1.966 -12.037 1.00 0.00 O ATOM 1043 CB ALA A 74 5.302 -4.073 -10.286 1.00 0.00 C ATOM 0 H ALA A 74 4.043 -2.669 -8.725 1.00 0.00 H new ATOM 0 HA ALA A 74 6.831 -2.728 -9.519 1.00 0.00 H new ATOM 0 HB1 ALA A 74 5.905 -4.438 -11.117 1.00 0.00 H new ATOM 0 HB2 ALA A 74 5.389 -4.761 -9.445 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.259 -4.009 -10.595 1.00 0.00 H new ATOM 1049 N GLY A 75 5.132 -0.574 -11.015 1.00 0.00 N ATOM 1050 CA GLY A 75 5.080 0.440 -12.085 1.00 0.00 C ATOM 1051 C GLY A 75 4.137 0.114 -13.257 1.00 0.00 C ATOM 1052 O GLY A 75 4.248 0.737 -14.316 1.00 0.00 O ATOM 0 H GLY A 75 4.551 -0.333 -10.212 1.00 0.00 H new ATOM 0 HA2 GLY A 75 4.774 1.390 -11.648 1.00 0.00 H new ATOM 0 HA3 GLY A 75 6.087 0.580 -12.479 1.00 0.00 H new