USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 314 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 32 ASN : amide:sc= -0.0301 X(o=-0.03,f=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 40 LYS NZ :NH3+ -127:sc= -0.132 (180deg=-2.92!) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 144:sc= 0 (180deg=-0.186) USER MOD Single : A 46 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.937) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 152 N LYS A 8 20.149 14.458 20.353 1.00 0.00 N ATOM 153 CA LYS A 8 20.773 15.566 19.638 1.00 0.00 C ATOM 154 C LYS A 8 21.554 15.056 18.431 1.00 0.00 C ATOM 155 O LYS A 8 21.305 15.465 17.299 1.00 0.00 O ATOM 156 CB LYS A 8 21.700 16.348 20.574 1.00 0.00 C ATOM 157 CG LYS A 8 21.219 17.760 20.867 1.00 0.00 C ATOM 158 CD LYS A 8 21.923 18.782 19.990 1.00 0.00 C ATOM 159 CE LYS A 8 23.421 18.799 20.245 1.00 0.00 C ATOM 160 NZ LYS A 8 23.984 20.176 20.167 1.00 0.00 N ATOM 0 HA LYS A 8 19.986 16.232 19.284 1.00 0.00 H new ATOM 0 HB2 LYS A 8 21.797 15.804 21.514 1.00 0.00 H new ATOM 0 HB3 LYS A 8 22.694 16.397 20.130 1.00 0.00 H new ATOM 0 HG2 LYS A 8 20.143 17.820 20.705 1.00 0.00 H new ATOM 0 HG3 LYS A 8 21.397 17.996 21.916 1.00 0.00 H new ATOM 0 HD2 LYS A 8 21.734 18.554 18.941 1.00 0.00 H new ATOM 0 HD3 LYS A 8 21.509 19.772 20.180 1.00 0.00 H new ATOM 0 HE2 LYS A 8 23.626 18.379 21.230 1.00 0.00 H new ATOM 0 HE3 LYS A 8 23.920 18.161 19.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 25.008 20.143 20.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 23.811 20.568 19.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 23.526 20.779 20.880 1.00 0.00 H new ATOM 174 N ARG A 9 22.502 14.162 18.684 1.00 0.00 N ATOM 175 CA ARG A 9 23.322 13.594 17.622 1.00 0.00 C ATOM 176 C ARG A 9 22.564 12.511 16.854 1.00 0.00 C ATOM 177 O ARG A 9 23.011 12.060 15.800 1.00 0.00 O ATOM 178 CB ARG A 9 24.613 13.012 18.203 1.00 0.00 C ATOM 179 CG ARG A 9 25.532 14.057 18.812 1.00 0.00 C ATOM 180 CD ARG A 9 25.413 14.090 20.328 1.00 0.00 C ATOM 181 NE ARG A 9 25.934 12.872 20.943 1.00 0.00 N ATOM 182 CZ ARG A 9 27.229 12.633 21.133 1.00 0.00 C ATOM 183 NH1 ARG A 9 28.138 13.525 20.757 1.00 0.00 N ATOM 184 NH2 ARG A 9 27.618 11.499 21.700 1.00 0.00 N ATOM 0 H ARG A 9 22.722 13.814 19.617 1.00 0.00 H new ATOM 0 HA ARG A 9 23.569 14.396 16.926 1.00 0.00 H new ATOM 0 HB2 ARG A 9 24.359 12.276 18.965 1.00 0.00 H new ATOM 0 HB3 ARG A 9 25.150 12.483 17.415 1.00 0.00 H new ATOM 0 HG2 ARG A 9 26.563 13.843 18.532 1.00 0.00 H new ATOM 0 HG3 ARG A 9 25.288 15.039 18.406 1.00 0.00 H new ATOM 0 HD2 ARG A 9 25.955 14.953 20.716 1.00 0.00 H new ATOM 0 HD3 ARG A 9 24.367 14.219 20.607 1.00 0.00 H new ATOM 0 HE ARG A 9 25.266 12.163 21.245 1.00 0.00 H new ATOM 0 HH11 ARG A 9 27.845 14.399 20.320 1.00 0.00 H new ATOM 0 HH12 ARG A 9 29.129 13.336 20.905 1.00 0.00 H new ATOM 0 HH21 ARG A 9 26.924 10.810 21.990 1.00 0.00 H new ATOM 0 HH22 ARG A 9 28.611 11.316 21.846 1.00 0.00 H new ATOM 198 N THR A 10 21.418 12.091 17.389 1.00 0.00 N ATOM 199 CA THR A 10 20.609 11.060 16.751 1.00 0.00 C ATOM 200 C THR A 10 19.845 11.618 15.552 1.00 0.00 C ATOM 201 O THR A 10 19.894 11.057 14.459 1.00 0.00 O ATOM 202 CB THR A 10 19.640 10.448 17.773 1.00 0.00 C ATOM 203 OG1 THR A 10 19.372 9.093 17.459 1.00 0.00 O ATOM 204 CG2 THR A 10 18.309 11.168 17.867 1.00 0.00 C ATOM 0 H THR A 10 21.031 12.450 18.262 1.00 0.00 H new ATOM 0 HA THR A 10 21.276 10.280 16.383 1.00 0.00 H new ATOM 0 HB THR A 10 20.147 10.545 18.733 1.00 0.00 H new ATOM 0 HG1 THR A 10 18.754 8.720 18.122 1.00 0.00 H new ATOM 0 HG21 THR A 10 17.681 10.676 18.610 1.00 0.00 H new ATOM 0 HG22 THR A 10 18.476 12.204 18.162 1.00 0.00 H new ATOM 0 HG23 THR A 10 17.812 11.142 16.897 1.00 0.00 H new ATOM 212 N LEU A 11 19.139 12.728 15.764 1.00 0.00 N ATOM 213 CA LEU A 11 18.367 13.356 14.695 1.00 0.00 C ATOM 214 C LEU A 11 19.249 13.627 13.484 1.00 0.00 C ATOM 215 O LEU A 11 18.759 13.749 12.361 1.00 0.00 O ATOM 216 CB LEU A 11 17.725 14.657 15.182 1.00 0.00 C ATOM 217 CG LEU A 11 18.665 15.617 15.912 1.00 0.00 C ATOM 218 CD1 LEU A 11 19.337 16.560 14.926 1.00 0.00 C ATOM 219 CD2 LEU A 11 17.907 16.401 16.972 1.00 0.00 C ATOM 0 H LEU A 11 19.086 13.208 16.662 1.00 0.00 H new ATOM 0 HA LEU A 11 17.575 12.667 14.402 1.00 0.00 H new ATOM 0 HB2 LEU A 11 17.298 15.176 14.324 1.00 0.00 H new ATOM 0 HB3 LEU A 11 16.898 14.408 15.847 1.00 0.00 H new ATOM 0 HG LEU A 11 19.440 15.031 16.407 1.00 0.00 H new ATOM 0 HD11 LEU A 11 20.002 17.236 15.464 1.00 0.00 H new ATOM 0 HD12 LEU A 11 19.914 15.981 14.204 1.00 0.00 H new ATOM 0 HD13 LEU A 11 18.577 17.140 14.402 1.00 0.00 H new ATOM 0 HD21 LEU A 11 18.591 17.079 17.482 1.00 0.00 H new ATOM 0 HD22 LEU A 11 17.111 16.976 16.499 1.00 0.00 H new ATOM 0 HD23 LEU A 11 17.475 15.710 17.696 1.00 0.00 H new ATOM 231 N ARG A 12 20.557 13.709 13.716 1.00 0.00 N ATOM 232 CA ARG A 12 21.499 13.951 12.639 1.00 0.00 C ATOM 233 C ARG A 12 21.460 12.804 11.634 1.00 0.00 C ATOM 234 O ARG A 12 21.757 12.987 10.454 1.00 0.00 O ATOM 235 CB ARG A 12 22.915 14.121 13.195 1.00 0.00 C ATOM 236 CG ARG A 12 23.408 15.558 13.172 1.00 0.00 C ATOM 237 CD ARG A 12 23.311 16.208 14.544 1.00 0.00 C ATOM 238 NE ARG A 12 24.514 16.966 14.876 1.00 0.00 N ATOM 239 CZ ARG A 12 25.687 16.406 15.168 1.00 0.00 C ATOM 240 NH1 ARG A 12 25.816 15.085 15.169 1.00 0.00 N ATOM 241 NH2 ARG A 12 26.731 17.169 15.458 1.00 0.00 N ATOM 0 H ARG A 12 20.982 13.611 14.638 1.00 0.00 H new ATOM 0 HA ARG A 12 21.214 14.872 12.130 1.00 0.00 H new ATOM 0 HB2 ARG A 12 22.940 13.753 14.221 1.00 0.00 H new ATOM 0 HB3 ARG A 12 23.600 13.501 12.617 1.00 0.00 H new ATOM 0 HG2 ARG A 12 24.443 15.582 12.830 1.00 0.00 H new ATOM 0 HG3 ARG A 12 22.822 16.132 12.455 1.00 0.00 H new ATOM 0 HD2 ARG A 12 22.446 16.871 14.571 1.00 0.00 H new ATOM 0 HD3 ARG A 12 23.147 15.439 15.299 1.00 0.00 H new ATOM 0 HE ARG A 12 24.453 17.984 14.885 1.00 0.00 H new ATOM 0 HH11 ARG A 12 25.015 14.494 14.946 1.00 0.00 H new ATOM 0 HH12 ARG A 12 26.716 14.661 15.393 1.00 0.00 H new ATOM 0 HH21 ARG A 12 26.636 18.185 15.458 1.00 0.00 H new ATOM 0 HH22 ARG A 12 27.629 16.741 15.682 1.00 0.00 H new ATOM 255 N ARG A 13 21.083 11.621 12.113 1.00 0.00 N ATOM 256 CA ARG A 13 20.994 10.444 11.260 1.00 0.00 C ATOM 257 C ARG A 13 19.770 10.533 10.353 1.00 0.00 C ATOM 258 O ARG A 13 19.790 10.060 9.215 1.00 0.00 O ATOM 259 CB ARG A 13 20.936 9.173 12.117 1.00 0.00 C ATOM 260 CG ARG A 13 19.580 8.916 12.757 1.00 0.00 C ATOM 261 CD ARG A 13 19.725 8.339 14.157 1.00 0.00 C ATOM 262 NE ARG A 13 19.571 6.886 14.170 1.00 0.00 N ATOM 263 CZ ARG A 13 18.394 6.264 14.151 1.00 0.00 C ATOM 264 NH1 ARG A 13 17.266 6.963 14.118 1.00 0.00 N ATOM 265 NH2 ARG A 13 18.346 4.939 14.166 1.00 0.00 N ATOM 0 H ARG A 13 20.835 11.454 13.088 1.00 0.00 H new ATOM 0 HA ARG A 13 21.884 10.401 10.632 1.00 0.00 H new ATOM 0 HB2 ARG A 13 21.201 8.317 11.496 1.00 0.00 H new ATOM 0 HB3 ARG A 13 21.689 9.243 12.902 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.016 9.847 12.803 1.00 0.00 H new ATOM 0 HG3 ARG A 13 19.008 8.227 12.136 1.00 0.00 H new ATOM 0 HD2 ARG A 13 20.703 8.603 14.558 1.00 0.00 H new ATOM 0 HD3 ARG A 13 18.979 8.788 14.813 1.00 0.00 H new ATOM 0 HE ARG A 13 20.415 6.314 14.195 1.00 0.00 H new ATOM 0 HH11 ARG A 13 17.298 7.982 14.107 1.00 0.00 H new ATOM 0 HH12 ARG A 13 16.367 6.481 14.104 1.00 0.00 H new ATOM 0 HH21 ARG A 13 19.210 4.398 14.192 1.00 0.00 H new ATOM 0 HH22 ARG A 13 17.445 4.461 14.151 1.00 0.00 H new ATOM 279 N LEU A 14 18.708 11.151 10.863 1.00 0.00 N ATOM 280 CA LEU A 14 17.476 11.313 10.100 1.00 0.00 C ATOM 281 C LEU A 14 17.681 12.289 8.944 1.00 0.00 C ATOM 282 O LEU A 14 17.360 11.984 7.796 1.00 0.00 O ATOM 283 CB LEU A 14 16.348 11.807 11.010 1.00 0.00 C ATOM 284 CG LEU A 14 15.408 10.716 11.525 1.00 0.00 C ATOM 285 CD1 LEU A 14 16.188 9.657 12.289 1.00 0.00 C ATOM 286 CD2 LEU A 14 14.324 11.321 12.404 1.00 0.00 C ATOM 0 H LEU A 14 18.677 11.548 11.802 1.00 0.00 H new ATOM 0 HA LEU A 14 17.199 10.342 9.689 1.00 0.00 H new ATOM 0 HB2 LEU A 14 16.789 12.319 11.865 1.00 0.00 H new ATOM 0 HB3 LEU A 14 15.759 12.545 10.466 1.00 0.00 H new ATOM 0 HG LEU A 14 14.931 10.239 10.669 1.00 0.00 H new ATOM 0 HD11 LEU A 14 15.503 8.889 12.648 1.00 0.00 H new ATOM 0 HD12 LEU A 14 16.928 9.204 11.630 1.00 0.00 H new ATOM 0 HD13 LEU A 14 16.693 10.118 13.138 1.00 0.00 H new ATOM 0 HD21 LEU A 14 13.663 10.532 12.762 1.00 0.00 H new ATOM 0 HD22 LEU A 14 14.784 11.823 13.255 1.00 0.00 H new ATOM 0 HD23 LEU A 14 13.747 12.042 11.825 1.00 0.00 H new ATOM 298 N LEU A 15 18.219 13.466 9.257 1.00 0.00 N ATOM 299 CA LEU A 15 18.469 14.488 8.247 1.00 0.00 C ATOM 300 C LEU A 15 19.385 13.957 7.150 1.00 0.00 C ATOM 301 O LEU A 15 19.152 14.192 5.964 1.00 0.00 O ATOM 302 CB LEU A 15 19.089 15.730 8.889 1.00 0.00 C ATOM 303 CG LEU A 15 18.292 16.328 10.047 1.00 0.00 C ATOM 304 CD1 LEU A 15 19.188 17.193 10.921 1.00 0.00 C ATOM 305 CD2 LEU A 15 17.115 17.137 9.523 1.00 0.00 C ATOM 0 H LEU A 15 18.490 13.734 10.203 1.00 0.00 H new ATOM 0 HA LEU A 15 17.514 14.759 7.798 1.00 0.00 H new ATOM 0 HB2 LEU A 15 20.086 15.475 9.248 1.00 0.00 H new ATOM 0 HB3 LEU A 15 19.213 16.494 8.121 1.00 0.00 H new ATOM 0 HG LEU A 15 17.904 15.511 10.655 1.00 0.00 H new ATOM 0 HD11 LEU A 15 18.603 17.611 11.741 1.00 0.00 H new ATOM 0 HD12 LEU A 15 19.998 16.586 11.326 1.00 0.00 H new ATOM 0 HD13 LEU A 15 19.606 18.003 10.324 1.00 0.00 H new ATOM 0 HD21 LEU A 15 16.559 17.555 10.362 1.00 0.00 H new ATOM 0 HD22 LEU A 15 17.482 17.946 8.891 1.00 0.00 H new ATOM 0 HD23 LEU A 15 16.460 16.490 8.940 1.00 0.00 H new ATOM 317 N GLN A 16 20.430 13.242 7.554 1.00 0.00 N ATOM 318 CA GLN A 16 21.386 12.678 6.608 1.00 0.00 C ATOM 319 C GLN A 16 20.862 11.377 6.003 1.00 0.00 C ATOM 320 O GLN A 16 21.327 10.944 4.948 1.00 0.00 O ATOM 321 CB GLN A 16 22.728 12.427 7.298 1.00 0.00 C ATOM 322 CG GLN A 16 23.661 13.626 7.268 1.00 0.00 C ATOM 323 CD GLN A 16 24.997 13.342 7.927 1.00 0.00 C ATOM 324 OE1 GLN A 16 25.096 12.493 8.812 1.00 0.00 O ATOM 325 NE2 GLN A 16 26.032 14.053 7.497 1.00 0.00 N ATOM 0 H GLN A 16 20.636 13.039 8.532 1.00 0.00 H new ATOM 0 HA GLN A 16 21.525 13.399 5.802 1.00 0.00 H new ATOM 0 HB2 GLN A 16 22.547 12.144 8.335 1.00 0.00 H new ATOM 0 HB3 GLN A 16 23.221 11.581 6.819 1.00 0.00 H new ATOM 0 HG2 GLN A 16 23.827 13.927 6.234 1.00 0.00 H new ATOM 0 HG3 GLN A 16 23.183 14.466 7.771 1.00 0.00 H new ATOM 0 HE21 GLN A 16 25.903 14.747 6.760 1.00 0.00 H new ATOM 0 HE22 GLN A 16 26.956 13.906 7.903 1.00 0.00 H new ATOM 334 N GLU A 17 19.896 10.756 6.674 1.00 0.00 N ATOM 335 CA GLU A 17 19.316 9.504 6.198 1.00 0.00 C ATOM 336 C GLU A 17 18.818 9.639 4.761 1.00 0.00 C ATOM 337 O GLU A 17 18.794 8.664 4.008 1.00 0.00 O ATOM 338 CB GLU A 17 18.167 9.070 7.114 1.00 0.00 C ATOM 339 CG GLU A 17 18.433 7.765 7.846 1.00 0.00 C ATOM 340 CD GLU A 17 18.810 6.636 6.906 1.00 0.00 C ATOM 341 OE1 GLU A 17 18.149 6.491 5.857 1.00 0.00 O ATOM 342 OE2 GLU A 17 19.766 5.897 7.221 1.00 0.00 O ATOM 0 H GLU A 17 19.499 11.099 7.548 1.00 0.00 H new ATOM 0 HA GLU A 17 20.096 8.742 6.218 1.00 0.00 H new ATOM 0 HB2 GLU A 17 17.980 9.856 7.846 1.00 0.00 H new ATOM 0 HB3 GLU A 17 17.259 8.965 6.520 1.00 0.00 H new ATOM 0 HG2 GLU A 17 19.235 7.915 8.568 1.00 0.00 H new ATOM 0 HG3 GLU A 17 17.545 7.482 8.411 1.00 0.00 H new ATOM 349 N ARG A 18 18.419 10.851 4.387 1.00 0.00 N ATOM 350 CA ARG A 18 17.920 11.113 3.040 1.00 0.00 C ATOM 351 C ARG A 18 18.906 10.623 1.983 1.00 0.00 C ATOM 352 O ARG A 18 18.511 10.231 0.885 1.00 0.00 O ATOM 353 CB ARG A 18 17.657 12.608 2.853 1.00 0.00 C ATOM 354 CG ARG A 18 16.555 13.151 3.750 1.00 0.00 C ATOM 355 CD ARG A 18 15.697 14.176 3.025 1.00 0.00 C ATOM 356 NE ARG A 18 15.910 15.529 3.536 1.00 0.00 N ATOM 357 CZ ARG A 18 16.939 16.299 3.189 1.00 0.00 C ATOM 358 NH1 ARG A 18 17.853 15.854 2.334 1.00 0.00 N ATOM 359 NH2 ARG A 18 17.057 17.518 3.698 1.00 0.00 N ATOM 0 H ARG A 18 18.431 11.668 4.998 1.00 0.00 H new ATOM 0 HA ARG A 18 16.985 10.566 2.917 1.00 0.00 H new ATOM 0 HB2 ARG A 18 18.578 13.157 3.050 1.00 0.00 H new ATOM 0 HB3 ARG A 18 17.391 12.794 1.812 1.00 0.00 H new ATOM 0 HG2 ARG A 18 15.928 12.329 4.095 1.00 0.00 H new ATOM 0 HG3 ARG A 18 16.998 13.607 4.636 1.00 0.00 H new ATOM 0 HD2 ARG A 18 15.925 14.151 1.959 1.00 0.00 H new ATOM 0 HD3 ARG A 18 14.646 13.909 3.132 1.00 0.00 H new ATOM 0 HE ARG A 18 15.230 15.905 4.197 1.00 0.00 H new ATOM 0 HH11 ARG A 18 17.769 14.917 1.939 1.00 0.00 H new ATOM 0 HH12 ARG A 18 18.639 16.449 2.072 1.00 0.00 H new ATOM 0 HH21 ARG A 18 16.359 17.866 4.356 1.00 0.00 H new ATOM 0 HH22 ARG A 18 17.846 18.108 3.432 1.00 0.00 H new ATOM 556 N ASN A 32 4.926 11.868 -0.824 1.00 0.00 N ATOM 557 CA ASN A 32 3.747 12.702 -1.050 1.00 0.00 C ATOM 558 C ASN A 32 2.724 11.999 -1.939 1.00 0.00 C ATOM 559 O ASN A 32 1.576 11.815 -1.545 1.00 0.00 O ATOM 560 CB ASN A 32 4.155 14.031 -1.686 1.00 0.00 C ATOM 561 CG ASN A 32 5.277 14.714 -0.929 1.00 0.00 C ATOM 562 OD1 ASN A 32 6.289 15.101 -1.512 1.00 0.00 O ATOM 563 ND2 ASN A 32 5.101 14.866 0.379 1.00 0.00 N ATOM 0 HA ASN A 32 3.284 12.888 -0.081 1.00 0.00 H new ATOM 0 HB2 ASN A 32 4.468 13.857 -2.715 1.00 0.00 H new ATOM 0 HB3 ASN A 32 3.290 14.693 -1.724 1.00 0.00 H new ATOM 0 HD21 ASN A 32 5.821 15.319 0.941 1.00 0.00 H new ATOM 0 HD22 ASN A 32 4.245 14.530 0.821 1.00 0.00 H new ATOM 570 N GLN A 33 3.146 11.614 -3.140 1.00 0.00 N ATOM 571 CA GLN A 33 2.253 10.939 -4.080 1.00 0.00 C ATOM 572 C GLN A 33 1.651 9.678 -3.467 1.00 0.00 C ATOM 573 O GLN A 33 0.599 9.212 -3.901 1.00 0.00 O ATOM 574 CB GLN A 33 2.976 10.581 -5.376 1.00 0.00 C ATOM 575 CG GLN A 33 4.015 11.602 -5.812 1.00 0.00 C ATOM 576 CD GLN A 33 4.454 11.408 -7.250 1.00 0.00 C ATOM 577 OE1 GLN A 33 4.464 10.289 -7.764 1.00 0.00 O ATOM 578 NE2 GLN A 33 4.820 12.502 -7.910 1.00 0.00 N ATOM 0 H GLN A 33 4.095 11.756 -3.485 1.00 0.00 H new ATOM 0 HA GLN A 33 1.448 11.638 -4.308 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.463 9.614 -5.252 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.239 10.467 -6.171 1.00 0.00 H new ATOM 0 HG2 GLN A 33 3.606 12.605 -5.693 1.00 0.00 H new ATOM 0 HG3 GLN A 33 4.884 11.533 -5.158 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.796 13.410 -7.445 1.00 0.00 H new ATOM 0 HE22 GLN A 33 5.124 12.434 -8.881 1.00 0.00 H new ATOM 587 N ALA A 34 2.309 9.140 -2.445 1.00 0.00 N ATOM 588 CA ALA A 34 1.819 7.952 -1.767 1.00 0.00 C ATOM 589 C ALA A 34 0.549 8.308 -1.023 1.00 0.00 C ATOM 590 O ALA A 34 -0.506 7.725 -1.255 1.00 0.00 O ATOM 591 CB ALA A 34 2.869 7.404 -0.812 1.00 0.00 C ATOM 0 H ALA A 34 3.183 9.510 -2.070 1.00 0.00 H new ATOM 0 HA ALA A 34 1.607 7.174 -2.500 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.481 6.515 -0.315 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.768 7.144 -1.370 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.111 8.160 -0.065 1.00 0.00 H new ATOM 597 N LEU A 35 0.653 9.301 -0.153 1.00 0.00 N ATOM 598 CA LEU A 35 -0.499 9.771 0.594 1.00 0.00 C ATOM 599 C LEU A 35 -1.442 10.489 -0.359 1.00 0.00 C ATOM 600 O LEU A 35 -2.658 10.455 -0.193 1.00 0.00 O ATOM 601 CB LEU A 35 -0.074 10.722 1.717 1.00 0.00 C ATOM 602 CG LEU A 35 1.345 10.519 2.240 1.00 0.00 C ATOM 603 CD1 LEU A 35 2.293 11.478 1.544 1.00 0.00 C ATOM 604 CD2 LEU A 35 1.395 10.709 3.749 1.00 0.00 C ATOM 0 H LEU A 35 1.522 9.795 0.051 1.00 0.00 H new ATOM 0 HA LEU A 35 -1.001 8.916 1.048 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.168 11.747 1.358 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.770 10.610 2.549 1.00 0.00 H new ATOM 0 HG LEU A 35 1.658 9.498 2.022 1.00 0.00 H new ATOM 0 HD11 LEU A 35 3.304 11.328 1.922 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.275 11.292 0.470 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.981 12.504 1.739 1.00 0.00 H new ATOM 0 HD21 LEU A 35 2.416 10.560 4.101 1.00 0.00 H new ATOM 0 HD22 LEU A 35 1.069 11.718 4.000 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.736 9.985 4.229 1.00 0.00 H new ATOM 616 N LEU A 36 -0.855 11.137 -1.366 1.00 0.00 N ATOM 617 CA LEU A 36 -1.624 11.867 -2.360 1.00 0.00 C ATOM 618 C LEU A 36 -2.491 10.916 -3.179 1.00 0.00 C ATOM 619 O LEU A 36 -3.699 11.120 -3.283 1.00 0.00 O ATOM 620 CB LEU A 36 -0.701 12.695 -3.264 1.00 0.00 C ATOM 621 CG LEU A 36 -0.687 14.197 -2.965 1.00 0.00 C ATOM 622 CD1 LEU A 36 0.741 14.703 -2.827 1.00 0.00 C ATOM 623 CD2 LEU A 36 -1.421 14.966 -4.054 1.00 0.00 C ATOM 0 H LEU A 36 0.154 11.168 -1.510 1.00 0.00 H new ATOM 0 HA LEU A 36 -2.287 12.558 -1.839 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.315 12.311 -3.171 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.004 12.548 -4.301 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.203 14.362 -2.019 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.729 15.772 -2.615 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.236 14.176 -2.011 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.282 14.523 -3.756 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.400 16.031 -3.824 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.934 14.792 -5.013 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.455 14.626 -4.106 1.00 0.00 H new ATOM 635 N ARG A 37 -1.891 9.864 -3.747 1.00 0.00 N ATOM 636 CA ARG A 37 -2.657 8.902 -4.532 1.00 0.00 C ATOM 637 C ARG A 37 -3.748 8.294 -3.684 1.00 0.00 C ATOM 638 O ARG A 37 -4.825 7.967 -4.179 1.00 0.00 O ATOM 639 CB ARG A 37 -1.749 7.813 -5.114 1.00 0.00 C ATOM 640 CG ARG A 37 -1.148 6.886 -4.070 1.00 0.00 C ATOM 641 CD ARG A 37 -0.150 5.920 -4.690 1.00 0.00 C ATOM 642 NE ARG A 37 -0.274 4.573 -4.137 1.00 0.00 N ATOM 643 CZ ARG A 37 -1.182 3.687 -4.537 1.00 0.00 C ATOM 644 NH1 ARG A 37 -2.052 3.999 -5.490 1.00 0.00 N ATOM 645 NH2 ARG A 37 -1.221 2.482 -3.983 1.00 0.00 N ATOM 0 H ARG A 37 -0.894 9.663 -3.677 1.00 0.00 H new ATOM 0 HA ARG A 37 -3.116 9.429 -5.369 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -2.322 7.219 -5.826 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.942 8.287 -5.672 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.653 7.477 -3.299 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -1.943 6.324 -3.580 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -0.303 5.884 -5.769 1.00 0.00 H new ATOM 0 HD3 ARG A 37 0.862 6.288 -4.523 1.00 0.00 H new ATOM 0 HE ARG A 37 0.375 4.296 -3.400 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.027 4.923 -5.921 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.745 3.314 -5.792 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -0.555 2.236 -3.251 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -1.917 1.802 -4.289 1.00 0.00 H new ATOM 659 N ILE A 38 -3.480 8.179 -2.398 1.00 0.00 N ATOM 660 CA ILE A 38 -4.466 7.643 -1.486 1.00 0.00 C ATOM 661 C ILE A 38 -5.532 8.693 -1.204 1.00 0.00 C ATOM 662 O ILE A 38 -6.724 8.424 -1.313 1.00 0.00 O ATOM 663 CB ILE A 38 -3.817 7.175 -0.177 1.00 0.00 C ATOM 664 CG1 ILE A 38 -2.691 6.196 -0.498 1.00 0.00 C ATOM 665 CG2 ILE A 38 -4.852 6.532 0.737 1.00 0.00 C ATOM 666 CD1 ILE A 38 -1.636 6.104 0.582 1.00 0.00 C ATOM 0 H ILE A 38 -2.596 8.447 -1.966 1.00 0.00 H new ATOM 0 HA ILE A 38 -4.931 6.776 -1.954 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.403 8.035 0.349 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.118 5.206 -0.661 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.216 6.496 -1.432 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -4.371 6.207 1.660 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.632 7.257 0.970 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -5.295 5.671 0.236 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.870 5.389 0.282 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.181 7.083 0.730 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -2.096 5.773 1.513 1.00 0.00 H new ATOM 678 N LEU A 39 -5.094 9.898 -0.858 1.00 0.00 N ATOM 679 CA LEU A 39 -6.012 10.992 -0.572 1.00 0.00 C ATOM 680 C LEU A 39 -6.798 11.401 -1.816 1.00 0.00 C ATOM 681 O LEU A 39 -7.902 11.927 -1.706 1.00 0.00 O ATOM 682 CB LEU A 39 -5.250 12.200 -0.016 1.00 0.00 C ATOM 683 CG LEU A 39 -5.725 12.692 1.351 1.00 0.00 C ATOM 684 CD1 LEU A 39 -7.104 13.322 1.243 1.00 0.00 C ATOM 685 CD2 LEU A 39 -5.735 11.546 2.353 1.00 0.00 C ATOM 0 H LEU A 39 -4.107 10.141 -0.769 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.721 10.639 0.177 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.193 11.942 0.055 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -5.331 13.021 -0.729 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.030 13.453 1.705 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -7.425 13.666 2.226 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -7.065 14.168 0.557 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -7.813 12.584 0.868 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.075 11.912 3.321 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -6.409 10.763 2.004 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -4.728 11.141 2.452 1.00 0.00 H new ATOM 697 N LYS A 40 -6.231 11.163 -2.999 1.00 0.00 N ATOM 698 CA LYS A 40 -6.907 11.525 -4.241 1.00 0.00 C ATOM 699 C LYS A 40 -7.774 10.374 -4.744 1.00 0.00 C ATOM 700 O LYS A 40 -8.862 10.595 -5.274 1.00 0.00 O ATOM 701 CB LYS A 40 -5.891 11.924 -5.315 1.00 0.00 C ATOM 702 CG LYS A 40 -5.049 10.760 -5.802 1.00 0.00 C ATOM 703 CD LYS A 40 -3.831 11.215 -6.596 1.00 0.00 C ATOM 704 CE LYS A 40 -2.930 12.149 -5.797 1.00 0.00 C ATOM 705 NZ LYS A 40 -2.540 13.351 -6.584 1.00 0.00 N ATOM 0 H LYS A 40 -5.317 10.727 -3.121 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.551 12.380 -4.033 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.420 12.361 -6.162 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.235 12.697 -4.916 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -4.721 10.169 -4.946 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.662 10.107 -6.424 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.258 10.342 -6.909 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.161 11.721 -7.503 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.445 12.461 -4.889 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.034 11.612 -5.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.505 13.450 -6.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -2.871 13.246 -7.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -2.972 14.198 -6.162 1.00 0.00 H new ATOM 719 N GLU A 41 -7.293 9.143 -4.572 1.00 0.00 N ATOM 720 CA GLU A 41 -8.052 7.975 -5.012 1.00 0.00 C ATOM 721 C GLU A 41 -8.988 7.482 -3.912 1.00 0.00 C ATOM 722 O GLU A 41 -9.754 6.539 -4.112 1.00 0.00 O ATOM 723 CB GLU A 41 -7.107 6.853 -5.461 1.00 0.00 C ATOM 724 CG GLU A 41 -6.616 5.961 -4.328 1.00 0.00 C ATOM 725 CD GLU A 41 -5.330 5.235 -4.674 1.00 0.00 C ATOM 726 OE1 GLU A 41 -4.622 5.688 -5.598 1.00 0.00 O ATOM 727 OE2 GLU A 41 -5.030 4.214 -4.019 1.00 0.00 O ATOM 0 H GLU A 41 -6.395 8.931 -4.138 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.662 8.273 -5.864 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.619 6.235 -6.199 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.245 7.297 -5.959 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -6.458 6.567 -3.436 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -7.388 5.230 -4.085 1.00 0.00 H new ATOM 734 N THR A 42 -8.923 8.125 -2.754 1.00 0.00 N ATOM 735 CA THR A 42 -9.764 7.755 -1.628 1.00 0.00 C ATOM 736 C THR A 42 -10.384 8.993 -0.972 1.00 0.00 C ATOM 737 O THR A 42 -11.049 8.890 0.059 1.00 0.00 O ATOM 738 CB THR A 42 -8.940 6.965 -0.611 1.00 0.00 C ATOM 739 OG1 THR A 42 -8.512 5.733 -1.165 1.00 0.00 O ATOM 740 CG2 THR A 42 -9.687 6.655 0.668 1.00 0.00 C ATOM 0 H THR A 42 -8.294 8.907 -2.571 1.00 0.00 H new ATOM 0 HA THR A 42 -10.580 7.131 -1.992 1.00 0.00 H new ATOM 0 HB THR A 42 -8.095 7.610 -0.367 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.985 5.241 -0.501 1.00 0.00 H new ATOM 0 HG21 THR A 42 -9.039 6.093 1.341 1.00 0.00 H new ATOM 0 HG22 THR A 42 -9.988 7.586 1.148 1.00 0.00 H new ATOM 0 HG23 THR A 42 -10.572 6.062 0.438 1.00 0.00 H new ATOM 748 N GLU A 43 -10.167 10.163 -1.579 1.00 0.00 N ATOM 749 CA GLU A 43 -10.708 11.419 -1.057 1.00 0.00 C ATOM 750 C GLU A 43 -12.151 11.253 -0.592 1.00 0.00 C ATOM 751 O GLU A 43 -12.463 11.455 0.581 1.00 0.00 O ATOM 752 CB GLU A 43 -10.644 12.519 -2.122 1.00 0.00 C ATOM 753 CG GLU A 43 -10.859 12.017 -3.543 1.00 0.00 C ATOM 754 CD GLU A 43 -11.950 12.776 -4.273 1.00 0.00 C ATOM 755 OE1 GLU A 43 -13.009 13.028 -3.660 1.00 0.00 O ATOM 756 OE2 GLU A 43 -11.746 13.119 -5.455 1.00 0.00 O ATOM 0 H GLU A 43 -9.620 10.266 -2.434 1.00 0.00 H new ATOM 0 HA GLU A 43 -10.095 11.704 -0.202 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -11.397 13.274 -1.896 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.673 13.011 -2.064 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.926 12.105 -4.100 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.115 10.958 -3.515 1.00 0.00 H new ATOM 763 N PHE A 44 -13.028 10.892 -1.522 1.00 0.00 N ATOM 764 CA PHE A 44 -14.438 10.710 -1.211 1.00 0.00 C ATOM 765 C PHE A 44 -14.735 9.270 -0.803 1.00 0.00 C ATOM 766 O PHE A 44 -15.749 8.999 -0.159 1.00 0.00 O ATOM 767 CB PHE A 44 -15.298 11.100 -2.415 1.00 0.00 C ATOM 768 CG PHE A 44 -16.460 11.985 -2.060 1.00 0.00 C ATOM 769 CD1 PHE A 44 -16.273 13.340 -1.841 1.00 0.00 C ATOM 770 CD2 PHE A 44 -17.738 11.461 -1.947 1.00 0.00 C ATOM 771 CE1 PHE A 44 -17.339 14.157 -1.515 1.00 0.00 C ATOM 772 CE2 PHE A 44 -18.807 12.272 -1.621 1.00 0.00 C ATOM 773 CZ PHE A 44 -18.608 13.622 -1.404 1.00 0.00 C ATOM 0 H PHE A 44 -12.786 10.720 -2.498 1.00 0.00 H new ATOM 0 HA PHE A 44 -14.682 11.358 -0.369 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -14.673 11.611 -3.148 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -15.673 10.195 -2.892 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -15.283 13.763 -1.926 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -17.900 10.407 -2.116 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -17.180 15.212 -1.347 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -19.798 11.851 -1.536 1.00 0.00 H new ATOM 0 HZ PHE A 44 -19.443 14.258 -1.148 1.00 0.00 H new ATOM 783 N LYS A 45 -13.864 8.344 -1.193 1.00 0.00 N ATOM 784 CA LYS A 45 -14.062 6.935 -0.871 1.00 0.00 C ATOM 785 C LYS A 45 -14.096 6.692 0.640 1.00 0.00 C ATOM 786 O LYS A 45 -14.987 6.009 1.145 1.00 0.00 O ATOM 787 CB LYS A 45 -12.959 6.085 -1.505 1.00 0.00 C ATOM 788 CG LYS A 45 -12.736 6.368 -2.984 1.00 0.00 C ATOM 789 CD LYS A 45 -13.977 6.059 -3.806 1.00 0.00 C ATOM 790 CE LYS A 45 -14.127 7.024 -4.971 1.00 0.00 C ATOM 791 NZ LYS A 45 -15.127 8.090 -4.685 1.00 0.00 N ATOM 0 H LYS A 45 -13.019 8.542 -1.729 1.00 0.00 H new ATOM 0 HA LYS A 45 -15.030 6.643 -1.279 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.027 6.257 -0.967 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -13.209 5.031 -1.380 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -12.462 7.414 -3.118 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -11.900 5.770 -3.347 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -13.920 5.038 -4.183 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -14.860 6.115 -3.169 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -13.162 7.481 -5.190 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -14.429 6.473 -5.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -14.814 8.984 -5.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -16.048 7.818 -5.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -15.219 8.213 -3.656 1.00 0.00 H new ATOM 805 N LYS A 46 -13.112 7.232 1.354 1.00 0.00 N ATOM 806 CA LYS A 46 -13.024 7.046 2.802 1.00 0.00 C ATOM 807 C LYS A 46 -14.141 7.768 3.554 1.00 0.00 C ATOM 808 O LYS A 46 -14.743 7.207 4.470 1.00 0.00 O ATOM 809 CB LYS A 46 -11.667 7.529 3.317 1.00 0.00 C ATOM 810 CG LYS A 46 -11.467 9.031 3.196 1.00 0.00 C ATOM 811 CD LYS A 46 -10.072 9.446 3.637 1.00 0.00 C ATOM 812 CE LYS A 46 -9.737 10.854 3.174 1.00 0.00 C ATOM 813 NZ LYS A 46 -10.560 11.879 3.873 1.00 0.00 N ATOM 0 H LYS A 46 -12.365 7.801 0.956 1.00 0.00 H new ATOM 0 HA LYS A 46 -13.136 5.978 2.990 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -11.562 7.240 4.363 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -10.877 7.020 2.765 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -11.629 9.338 2.163 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -12.210 9.548 3.803 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -10.002 9.393 4.723 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.339 8.746 3.236 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -8.680 11.053 3.353 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -9.898 10.931 2.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -11.011 12.500 3.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -11.293 11.408 4.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -9.951 12.447 4.496 1.00 0.00 H new ATOM 827 N ILE A 47 -14.403 9.017 3.184 1.00 0.00 N ATOM 828 CA ILE A 47 -15.432 9.805 3.855 1.00 0.00 C ATOM 829 C ILE A 47 -16.810 9.168 3.715 1.00 0.00 C ATOM 830 O ILE A 47 -17.503 8.957 4.709 1.00 0.00 O ATOM 831 CB ILE A 47 -15.481 11.258 3.339 1.00 0.00 C ATOM 832 CG1 ILE A 47 -15.615 11.290 1.818 1.00 0.00 C ATOM 833 CG2 ILE A 47 -14.238 12.016 3.780 1.00 0.00 C ATOM 834 CD1 ILE A 47 -17.041 11.450 1.337 1.00 0.00 C ATOM 0 H ILE A 47 -13.921 9.504 2.428 1.00 0.00 H new ATOM 0 HA ILE A 47 -15.158 9.824 4.910 1.00 0.00 H new ATOM 0 HB ILE A 47 -16.357 11.745 3.767 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -15.014 12.111 1.426 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -15.203 10.369 1.406 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -14.285 13.040 3.409 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -14.185 12.026 4.869 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -13.351 11.526 3.379 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -17.058 11.464 0.247 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -17.643 10.616 1.698 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -17.451 12.385 1.719 1.00 0.00 H new ATOM 846 N LYS A 48 -17.211 8.858 2.485 1.00 0.00 N ATOM 847 CA LYS A 48 -18.513 8.242 2.248 1.00 0.00 C ATOM 848 C LYS A 48 -18.701 7.027 3.151 1.00 0.00 C ATOM 849 O LYS A 48 -19.810 6.743 3.607 1.00 0.00 O ATOM 850 CB LYS A 48 -18.657 7.837 0.777 1.00 0.00 C ATOM 851 CG LYS A 48 -17.741 6.697 0.361 1.00 0.00 C ATOM 852 CD LYS A 48 -18.161 6.103 -0.973 1.00 0.00 C ATOM 853 CE LYS A 48 -17.360 4.855 -1.306 1.00 0.00 C ATOM 854 NZ LYS A 48 -18.130 3.610 -1.033 1.00 0.00 N ATOM 0 H LYS A 48 -16.658 9.022 1.643 1.00 0.00 H new ATOM 0 HA LYS A 48 -19.286 8.974 2.483 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -19.691 7.547 0.589 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -18.450 8.704 0.149 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -16.715 7.060 0.292 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -17.754 5.921 1.126 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -19.223 5.858 -0.945 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -18.026 6.844 -1.761 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -17.070 4.879 -2.357 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -16.440 4.848 -0.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -17.548 2.782 -1.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -18.385 3.573 -0.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -18.996 3.604 -1.609 1.00 0.00 H new ATOM 868 N VAL A 49 -17.607 6.317 3.404 1.00 0.00 N ATOM 869 CA VAL A 49 -17.641 5.131 4.252 1.00 0.00 C ATOM 870 C VAL A 49 -17.570 5.505 5.731 1.00 0.00 C ATOM 871 O VAL A 49 -18.111 4.802 6.585 1.00 0.00 O ATOM 872 CB VAL A 49 -16.481 4.171 3.919 1.00 0.00 C ATOM 873 CG1 VAL A 49 -16.505 2.954 4.835 1.00 0.00 C ATOM 874 CG2 VAL A 49 -16.538 3.746 2.458 1.00 0.00 C ATOM 0 H VAL A 49 -16.684 6.543 3.033 1.00 0.00 H new ATOM 0 HA VAL A 49 -18.588 4.629 4.055 1.00 0.00 H new ATOM 0 HB VAL A 49 -15.543 4.701 4.085 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -15.678 2.291 4.581 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -16.407 3.277 5.871 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -17.448 2.422 4.709 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -15.711 3.069 2.243 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -17.483 3.238 2.263 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -16.461 4.626 1.820 1.00 0.00 H new ATOM 884 N LEU A 50 -16.896 6.611 6.029 1.00 0.00 N ATOM 885 CA LEU A 50 -16.751 7.069 7.406 1.00 0.00 C ATOM 886 C LEU A 50 -17.999 7.811 7.873 1.00 0.00 C ATOM 887 O LEU A 50 -18.335 7.797 9.057 1.00 0.00 O ATOM 888 CB LEU A 50 -15.525 7.974 7.537 1.00 0.00 C ATOM 889 CG LEU A 50 -14.181 7.269 7.348 1.00 0.00 C ATOM 890 CD1 LEU A 50 -13.107 8.269 6.946 1.00 0.00 C ATOM 891 CD2 LEU A 50 -13.780 6.537 8.620 1.00 0.00 C ATOM 0 H LEU A 50 -16.442 7.206 5.336 1.00 0.00 H new ATOM 0 HA LEU A 50 -16.618 6.192 8.040 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -15.604 8.777 6.804 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -15.539 8.440 8.522 1.00 0.00 H new ATOM 0 HG LEU A 50 -14.285 6.536 6.548 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -12.157 7.750 6.816 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -13.389 8.749 6.009 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -13.004 9.025 7.725 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -12.821 6.041 8.468 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -13.693 7.251 9.439 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -14.538 5.793 8.866 1.00 0.00 H new ATOM 903 N GLY A 51 -18.682 8.457 6.936 1.00 0.00 N ATOM 904 CA GLY A 51 -19.887 9.193 7.272 1.00 0.00 C ATOM 905 C GLY A 51 -21.146 8.423 6.929 1.00 0.00 C ATOM 906 O GLY A 51 -22.179 9.016 6.617 1.00 0.00 O ATOM 0 H GLY A 51 -18.424 8.485 5.950 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -19.884 9.424 8.337 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -19.889 10.144 6.740 1.00 0.00 H new ATOM 910 N SER A 52 -21.059 7.097 6.987 1.00 0.00 N ATOM 911 CA SER A 52 -22.199 6.242 6.678 1.00 0.00 C ATOM 912 C SER A 52 -23.383 6.566 7.584 1.00 0.00 C ATOM 913 O SER A 52 -24.539 6.402 7.193 1.00 0.00 O ATOM 914 CB SER A 52 -21.814 4.770 6.832 1.00 0.00 C ATOM 915 OG SER A 52 -22.831 3.922 6.328 1.00 0.00 O ATOM 0 H SER A 52 -20.211 6.592 7.245 1.00 0.00 H new ATOM 0 HA SER A 52 -22.492 6.429 5.645 1.00 0.00 H new ATOM 0 HB2 SER A 52 -20.880 4.578 6.303 1.00 0.00 H new ATOM 0 HB3 SER A 52 -21.637 4.545 7.884 1.00 0.00 H new ATOM 0 HG SER A 52 -22.560 2.986 6.437 1.00 0.00 H new