USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 282 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 13 SER OG : rot 43:sc= -0.273 USER MOD Single : A 23 HIS : no HE2:sc= -0.652 X(o=-0.65,f=-1) USER MOD Single : A 24 ASN :FLIP amide:sc= -1.34! C(o=-3.3!,f=-1.3!) USER MOD Single : A 28 SER OG : rot 180:sc= 0.159 USER MOD Single : A 31 LYS NZ :NH3+ -161:sc= -0.146 (180deg=-0.737) USER MOD Single : A 33 THR OG1 : rot 73:sc= 1.07 USER MOD Single : A 40 THR OG1 : rot -76:sc= 1.1 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HD1:sc= -2.5 K(o=-2.5,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 3.320 1.194 -0.537 1.00 1.88 N ATOM 181 CA SER A 13 3.587 -0.157 -1.111 1.00 2.10 C ATOM 182 C SER A 13 3.595 -0.079 -2.666 1.00 1.72 C ATOM 183 O SER A 13 2.553 0.111 -3.263 1.00 1.47 O ATOM 184 CB SER A 13 2.467 -1.100 -0.670 1.00 2.55 C ATOM 185 OG SER A 13 2.534 -1.079 0.748 1.00 3.44 O ATOM 0 HA SER A 13 4.555 -0.519 -0.763 1.00 2.10 H new ATOM 0 HB2 SER A 13 1.495 -0.760 -1.028 1.00 2.55 H new ATOM 0 HB3 SER A 13 2.616 -2.106 -1.061 1.00 2.55 H new ATOM 0 HG SER A 13 2.667 -0.158 1.056 1.00 3.44 H new ATOM 191 N PRO A 14 4.762 -0.223 -3.309 1.00 1.74 N ATOM 192 CA PRO A 14 4.824 -0.149 -4.777 1.00 1.54 C ATOM 193 C PRO A 14 3.951 -1.239 -5.411 1.00 1.10 C ATOM 194 O PRO A 14 3.729 -1.242 -6.606 1.00 0.81 O ATOM 195 CB PRO A 14 6.300 -0.359 -5.136 1.00 1.84 C ATOM 196 CG PRO A 14 7.089 -0.492 -3.800 1.00 2.14 C ATOM 197 CD PRO A 14 6.064 -0.465 -2.653 1.00 2.06 C ATOM 0 HA PRO A 14 4.451 0.805 -5.149 1.00 1.54 H new ATOM 0 HB2 PRO A 14 6.423 -1.254 -5.745 1.00 1.84 H new ATOM 0 HB3 PRO A 14 6.676 0.480 -5.722 1.00 1.84 H new ATOM 0 HG2 PRO A 14 7.660 -1.421 -3.783 1.00 2.14 H new ATOM 0 HG3 PRO A 14 7.804 0.324 -3.694 1.00 2.14 H new ATOM 0 HD2 PRO A 14 6.061 -1.407 -2.105 1.00 2.06 H new ATOM 0 HD3 PRO A 14 6.296 0.321 -1.935 1.00 2.06 H new ATOM 205 N ALA A 15 3.476 -2.139 -4.592 1.00 1.23 N ATOM 206 CA ALA A 15 2.608 -3.234 -5.121 1.00 0.83 C ATOM 207 C ALA A 15 1.135 -2.910 -4.852 1.00 0.78 C ATOM 208 O ALA A 15 0.286 -3.776 -4.904 1.00 0.86 O ATOM 209 CB ALA A 15 2.976 -4.544 -4.425 1.00 0.67 C ATOM 0 H ALA A 15 3.649 -2.165 -3.587 1.00 1.23 H new ATOM 0 HA ALA A 15 2.761 -3.329 -6.196 1.00 0.83 H new ATOM 0 HB1 ALA A 15 2.346 -5.348 -4.806 1.00 0.67 H new ATOM 0 HB2 ALA A 15 4.022 -4.779 -4.621 1.00 0.67 H new ATOM 0 HB3 ALA A 15 2.822 -4.441 -3.351 1.00 0.67 H new ATOM 215 N ILE A 16 0.868 -1.663 -4.571 1.00 0.82 N ATOM 216 CA ILE A 16 -0.541 -1.260 -4.292 1.00 0.90 C ATOM 217 C ILE A 16 -1.346 -1.204 -5.595 1.00 0.78 C ATOM 218 O ILE A 16 -2.554 -1.330 -5.589 1.00 0.85 O ATOM 219 CB ILE A 16 -0.545 0.120 -3.633 1.00 1.15 C ATOM 220 CG1 ILE A 16 -1.928 0.384 -3.032 1.00 1.29 C ATOM 221 CG2 ILE A 16 -0.240 1.185 -4.686 1.00 1.17 C ATOM 222 CD1 ILE A 16 -1.958 1.798 -2.445 1.00 1.53 C ATOM 0 H ILE A 16 1.557 -0.912 -4.523 1.00 0.82 H new ATOM 0 HA ILE A 16 -0.998 -1.993 -3.627 1.00 0.90 H new ATOM 0 HB ILE A 16 0.211 0.156 -2.849 1.00 1.15 H new ATOM 0 HG12 ILE A 16 -2.697 0.278 -3.797 1.00 1.29 H new ATOM 0 HG13 ILE A 16 -2.147 -0.350 -2.256 1.00 1.29 H new ATOM 0 HG21 ILE A 16 -0.242 2.170 -4.219 1.00 1.17 H new ATOM 0 HG22 ILE A 16 0.740 0.993 -5.124 1.00 1.17 H new ATOM 0 HG23 ILE A 16 -0.999 1.152 -5.467 1.00 1.17 H new ATOM 0 HD11 ILE A 16 -2.941 1.993 -2.015 1.00 1.53 H new ATOM 0 HD12 ILE A 16 -1.198 1.886 -1.668 1.00 1.53 H new ATOM 0 HD13 ILE A 16 -1.757 2.523 -3.233 1.00 1.53 H new ATOM 234 N ARG A 17 -0.656 -1.015 -6.688 1.00 0.65 N ATOM 235 CA ARG A 17 -1.365 -0.947 -8.000 1.00 0.53 C ATOM 236 C ARG A 17 -1.826 -2.346 -8.423 1.00 0.45 C ATOM 237 O ARG A 17 -3.008 -2.611 -8.520 1.00 0.55 O ATOM 238 CB ARG A 17 -0.410 -0.385 -9.054 1.00 0.43 C ATOM 239 CG ARG A 17 -0.400 1.153 -8.973 1.00 0.82 C ATOM 240 CD ARG A 17 -1.738 1.721 -9.477 1.00 2.37 C ATOM 241 NE ARG A 17 -1.461 2.866 -10.389 1.00 2.35 N ATOM 242 CZ ARG A 17 -2.437 3.660 -10.738 1.00 3.39 C ATOM 243 NH1 ARG A 17 -3.665 3.233 -10.626 1.00 4.41 N ATOM 244 NH2 ARG A 17 -2.152 4.852 -11.184 1.00 3.68 N ATOM 0 H ARG A 17 0.357 -0.906 -6.731 1.00 0.65 H new ATOM 0 HA ARG A 17 -2.238 -0.301 -7.906 1.00 0.53 H new ATOM 0 HB2 ARG A 17 0.595 -0.774 -8.893 1.00 0.43 H new ATOM 0 HB3 ARG A 17 -0.721 -0.705 -10.049 1.00 0.43 H new ATOM 0 HG2 ARG A 17 -0.227 1.469 -7.944 1.00 0.82 H new ATOM 0 HG3 ARG A 17 0.420 1.550 -9.571 1.00 0.82 H new ATOM 0 HD2 ARG A 17 -2.302 0.949 -10.001 1.00 2.37 H new ATOM 0 HD3 ARG A 17 -2.350 2.048 -8.636 1.00 2.37 H new ATOM 0 HE ARG A 17 -0.516 3.028 -10.738 1.00 2.35 H new ATOM 0 HH11 ARG A 17 -3.848 2.294 -10.271 1.00 4.41 H new ATOM 0 HH12 ARG A 17 -4.442 3.838 -10.893 1.00 4.41 H new ATOM 0 HH21 ARG A 17 -1.179 5.151 -11.256 1.00 3.68 H new ATOM 0 HH22 ARG A 17 -2.902 5.486 -11.461 1.00 3.68 H new ATOM 258 N ARG A 18 -0.880 -3.211 -8.667 1.00 0.43 N ATOM 259 CA ARG A 18 -1.244 -4.597 -9.086 1.00 0.40 C ATOM 260 C ARG A 18 -2.077 -5.277 -7.994 1.00 0.50 C ATOM 261 O ARG A 18 -2.542 -6.387 -8.165 1.00 0.57 O ATOM 262 CB ARG A 18 0.034 -5.397 -9.326 1.00 0.27 C ATOM 263 CG ARG A 18 0.803 -4.778 -10.495 1.00 0.24 C ATOM 264 CD ARG A 18 0.377 -5.462 -11.796 1.00 1.26 C ATOM 265 NE ARG A 18 0.731 -6.908 -11.722 1.00 1.60 N ATOM 266 CZ ARG A 18 1.971 -7.253 -11.504 1.00 1.33 C ATOM 267 NH1 ARG A 18 2.908 -6.742 -12.253 1.00 0.84 N ATOM 268 NH2 ARG A 18 2.230 -8.099 -10.546 1.00 2.52 N ATOM 0 H ARG A 18 0.120 -3.022 -8.596 1.00 0.43 H new ATOM 0 HA ARG A 18 -1.833 -4.554 -10.002 1.00 0.40 H new ATOM 0 HB2 ARG A 18 0.652 -5.396 -8.428 1.00 0.27 H new ATOM 0 HB3 ARG A 18 -0.209 -6.437 -9.545 1.00 0.27 H new ATOM 0 HG2 ARG A 18 0.604 -3.708 -10.551 1.00 0.24 H new ATOM 0 HG3 ARG A 18 1.876 -4.895 -10.343 1.00 0.24 H new ATOM 0 HD2 ARG A 18 -0.696 -5.344 -11.950 1.00 1.26 H new ATOM 0 HD3 ARG A 18 0.874 -4.996 -12.647 1.00 1.26 H new ATOM 0 HE ARG A 18 0.011 -7.621 -11.841 1.00 1.60 H new ATOM 0 HH11 ARG A 18 2.666 -6.084 -12.994 1.00 0.84 H new ATOM 0 HH12 ARG A 18 3.883 -7.000 -12.097 1.00 0.84 H new ATOM 0 HH21 ARG A 18 1.470 -8.479 -9.982 1.00 2.52 H new ATOM 0 HH22 ARG A 18 3.193 -8.381 -10.361 1.00 2.52 H new ATOM 282 N LEU A 19 -2.246 -4.595 -6.895 1.00 0.53 N ATOM 283 CA LEU A 19 -3.044 -5.187 -5.781 1.00 0.63 C ATOM 284 C LEU A 19 -4.488 -5.425 -6.235 1.00 0.74 C ATOM 285 O LEU A 19 -5.151 -6.326 -5.760 1.00 0.66 O ATOM 286 CB LEU A 19 -3.030 -4.222 -4.592 1.00 0.88 C ATOM 287 CG LEU A 19 -3.689 -4.892 -3.374 1.00 1.16 C ATOM 288 CD1 LEU A 19 -2.843 -6.085 -2.909 1.00 1.51 C ATOM 289 CD2 LEU A 19 -3.785 -3.874 -2.235 1.00 0.79 C ATOM 0 H LEU A 19 -1.871 -3.663 -6.719 1.00 0.53 H new ATOM 0 HA LEU A 19 -2.607 -6.142 -5.489 1.00 0.63 H new ATOM 0 HB2 LEU A 19 -2.005 -3.939 -4.353 1.00 0.88 H new ATOM 0 HB3 LEU A 19 -3.563 -3.306 -4.848 1.00 0.88 H new ATOM 0 HG LEU A 19 -4.683 -5.242 -3.651 1.00 1.16 H new ATOM 0 HD11 LEU A 19 -3.317 -6.553 -2.046 1.00 1.51 H new ATOM 0 HD12 LEU A 19 -2.763 -6.811 -3.718 1.00 1.51 H new ATOM 0 HD13 LEU A 19 -1.847 -5.739 -2.632 1.00 1.51 H new ATOM 0 HD21 LEU A 19 -4.251 -4.341 -1.368 1.00 0.79 H new ATOM 0 HD22 LEU A 19 -2.785 -3.531 -1.969 1.00 0.79 H new ATOM 0 HD23 LEU A 19 -4.387 -3.024 -2.556 1.00 0.79 H new ATOM 301 N LEU A 20 -4.945 -4.611 -7.147 1.00 1.00 N ATOM 302 CA LEU A 20 -6.343 -4.777 -7.644 1.00 1.23 C ATOM 303 C LEU A 20 -6.460 -6.054 -8.483 1.00 1.14 C ATOM 304 O LEU A 20 -7.373 -6.835 -8.305 1.00 1.19 O ATOM 305 CB LEU A 20 -6.716 -3.569 -8.501 1.00 1.62 C ATOM 306 CG LEU A 20 -6.676 -2.308 -7.637 1.00 1.77 C ATOM 307 CD1 LEU A 20 -6.277 -1.115 -8.508 1.00 2.15 C ATOM 308 CD2 LEU A 20 -8.066 -2.058 -7.048 1.00 1.83 C ATOM 0 H LEU A 20 -4.418 -3.845 -7.567 1.00 1.00 H new ATOM 0 HA LEU A 20 -7.019 -4.853 -6.792 1.00 1.23 H new ATOM 0 HB2 LEU A 20 -6.023 -3.473 -9.337 1.00 1.62 H new ATOM 0 HB3 LEU A 20 -7.711 -3.702 -8.925 1.00 1.62 H new ATOM 0 HG LEU A 20 -5.952 -2.435 -6.832 1.00 1.77 H new ATOM 0 HD11 LEU A 20 -6.247 -0.213 -7.897 1.00 2.15 H new ATOM 0 HD12 LEU A 20 -5.293 -1.293 -8.941 1.00 2.15 H new ATOM 0 HD13 LEU A 20 -7.007 -0.988 -9.307 1.00 2.15 H new ATOM 0 HD21 LEU A 20 -8.043 -1.160 -6.431 1.00 1.83 H new ATOM 0 HD22 LEU A 20 -8.785 -1.925 -7.856 1.00 1.83 H new ATOM 0 HD23 LEU A 20 -8.361 -2.911 -6.437 1.00 1.83 H new ATOM 320 N ALA A 21 -5.531 -6.238 -9.381 1.00 1.12 N ATOM 321 CA ALA A 21 -5.573 -7.458 -10.239 1.00 1.13 C ATOM 322 C ALA A 21 -5.184 -8.695 -9.422 1.00 0.87 C ATOM 323 O ALA A 21 -5.149 -9.796 -9.936 1.00 1.21 O ATOM 324 CB ALA A 21 -4.595 -7.286 -11.401 1.00 1.22 C ATOM 0 H ALA A 21 -4.752 -5.604 -9.557 1.00 1.12 H new ATOM 0 HA ALA A 21 -6.585 -7.593 -10.621 1.00 1.13 H new ATOM 0 HB1 ALA A 21 -4.620 -8.174 -12.032 1.00 1.22 H new ATOM 0 HB2 ALA A 21 -4.879 -6.414 -11.990 1.00 1.22 H new ATOM 0 HB3 ALA A 21 -3.587 -7.147 -11.011 1.00 1.22 H new ATOM 330 N GLU A 22 -4.899 -8.487 -8.165 1.00 0.46 N ATOM 331 CA GLU A 22 -4.509 -9.640 -7.300 1.00 0.26 C ATOM 332 C GLU A 22 -5.727 -10.154 -6.524 1.00 0.27 C ATOM 333 O GLU A 22 -5.937 -11.347 -6.419 1.00 0.39 O ATOM 334 CB GLU A 22 -3.431 -9.186 -6.316 1.00 0.24 C ATOM 335 CG GLU A 22 -2.822 -10.414 -5.638 1.00 0.57 C ATOM 336 CD GLU A 22 -1.414 -10.650 -6.188 1.00 0.61 C ATOM 337 OE1 GLU A 22 -0.658 -9.693 -6.169 1.00 1.69 O ATOM 338 OE2 GLU A 22 -1.174 -11.775 -6.596 1.00 1.14 O ATOM 0 H GLU A 22 -4.918 -7.578 -7.702 1.00 0.46 H new ATOM 0 HA GLU A 22 -4.124 -10.445 -7.926 1.00 0.26 H new ATOM 0 HB2 GLU A 22 -2.658 -8.623 -6.839 1.00 0.24 H new ATOM 0 HB3 GLU A 22 -3.861 -8.519 -5.569 1.00 0.24 H new ATOM 0 HG2 GLU A 22 -2.783 -10.266 -4.559 1.00 0.57 H new ATOM 0 HG3 GLU A 22 -3.446 -11.289 -5.817 1.00 0.57 H new ATOM 345 N HIS A 23 -6.502 -9.236 -6.000 1.00 0.21 N ATOM 346 CA HIS A 23 -7.717 -9.638 -5.224 1.00 0.22 C ATOM 347 C HIS A 23 -8.985 -9.185 -5.955 1.00 0.21 C ATOM 348 O HIS A 23 -10.087 -9.457 -5.520 1.00 0.20 O ATOM 349 CB HIS A 23 -7.661 -8.985 -3.844 1.00 0.22 C ATOM 350 CG HIS A 23 -6.273 -9.207 -3.237 1.00 0.24 C ATOM 351 ND1 HIS A 23 -5.724 -10.324 -3.089 1.00 0.27 N ATOM 352 CD2 HIS A 23 -5.367 -8.287 -2.746 1.00 0.27 C ATOM 353 CE1 HIS A 23 -4.575 -10.207 -2.561 1.00 0.28 C ATOM 354 NE2 HIS A 23 -4.262 -8.939 -2.305 1.00 0.29 N ATOM 0 H HIS A 23 -6.347 -8.231 -6.075 1.00 0.21 H new ATOM 0 HA HIS A 23 -7.740 -10.723 -5.123 1.00 0.22 H new ATOM 0 HB2 HIS A 23 -7.869 -7.918 -3.925 1.00 0.22 H new ATOM 0 HB3 HIS A 23 -8.427 -9.411 -3.196 1.00 0.22 H new ATOM 0 HD1 HIS A 23 -6.146 -11.213 -3.358 1.00 0.27 H new ATOM 0 HD2 HIS A 23 -5.515 -7.218 -2.718 1.00 0.27 H new ATOM 0 HE1 HIS A 23 -3.925 -11.042 -2.344 1.00 0.28 H new ATOM 362 N ASN A 24 -8.800 -8.503 -7.052 1.00 0.25 N ATOM 363 CA ASN A 24 -9.982 -8.025 -7.831 1.00 0.25 C ATOM 364 C ASN A 24 -10.963 -7.280 -6.919 1.00 0.23 C ATOM 365 O ASN A 24 -11.956 -7.833 -6.489 1.00 0.32 O ATOM 366 CB ASN A 24 -10.685 -9.229 -8.457 1.00 0.29 C ATOM 367 CG ASN A 24 -12.071 -8.807 -8.949 1.00 1.66 C ATOM 368 OD1 ASN A 24 -12.285 -7.553 -9.240 1.00 2.35 O flip ATOM 369 ND2 ASN A 24 -12.971 -9.614 -9.073 1.00 2.73 N flip ATOM 0 H ASN A 24 -7.890 -8.257 -7.442 1.00 0.25 H new ATOM 0 HA ASN A 24 -9.642 -7.341 -8.609 1.00 0.25 H new ATOM 0 HB2 ASN A 24 -10.095 -9.618 -9.287 1.00 0.29 H new ATOM 0 HB3 ASN A 24 -10.775 -10.032 -7.726 1.00 0.29 H new ATOM 0 HD21 ASN A 24 -12.810 -10.596 -8.847 1.00 2.73 H new ATOM 0 HD22 ASN A 24 -13.887 -9.310 -9.403 1.00 2.73 H new ATOM 376 N LEU A 25 -10.664 -6.037 -6.647 1.00 0.38 N ATOM 377 CA LEU A 25 -11.570 -5.233 -5.769 1.00 0.41 C ATOM 378 C LEU A 25 -11.665 -3.793 -6.288 1.00 0.31 C ATOM 379 O LEU A 25 -10.716 -3.262 -6.828 1.00 0.36 O ATOM 380 CB LEU A 25 -11.017 -5.223 -4.344 1.00 0.42 C ATOM 381 CG LEU A 25 -11.607 -6.403 -3.566 1.00 0.75 C ATOM 382 CD1 LEU A 25 -10.672 -6.762 -2.409 1.00 0.86 C ATOM 383 CD2 LEU A 25 -12.972 -6.000 -3.001 1.00 0.88 C ATOM 0 H LEU A 25 -9.839 -5.545 -6.991 1.00 0.38 H new ATOM 0 HA LEU A 25 -12.564 -5.681 -5.777 1.00 0.41 H new ATOM 0 HB2 LEU A 25 -9.929 -5.292 -4.363 1.00 0.42 H new ATOM 0 HB3 LEU A 25 -11.268 -4.284 -3.850 1.00 0.42 H new ATOM 0 HG LEU A 25 -11.720 -7.261 -4.229 1.00 0.75 H new ATOM 0 HD11 LEU A 25 -11.088 -7.602 -1.852 1.00 0.86 H new ATOM 0 HD12 LEU A 25 -9.694 -7.037 -2.804 1.00 0.86 H new ATOM 0 HD13 LEU A 25 -10.567 -5.903 -1.746 1.00 0.86 H new ATOM 0 HD21 LEU A 25 -13.397 -6.836 -2.446 1.00 0.88 H new ATOM 0 HD22 LEU A 25 -12.852 -5.146 -2.335 1.00 0.88 H new ATOM 0 HD23 LEU A 25 -13.640 -5.731 -3.820 1.00 0.88 H new ATOM 395 N ASP A 26 -12.811 -3.193 -6.108 1.00 0.33 N ATOM 396 CA ASP A 26 -12.984 -1.789 -6.584 1.00 0.41 C ATOM 397 C ASP A 26 -12.696 -0.805 -5.446 1.00 0.32 C ATOM 398 O ASP A 26 -13.551 -0.532 -4.627 1.00 0.47 O ATOM 399 CB ASP A 26 -14.421 -1.600 -7.070 1.00 0.60 C ATOM 400 CG ASP A 26 -15.388 -1.950 -5.938 1.00 1.79 C ATOM 401 OD1 ASP A 26 -14.931 -2.610 -5.019 1.00 2.82 O ATOM 402 OD2 ASP A 26 -16.531 -1.538 -6.055 1.00 2.52 O ATOM 0 H ASP A 26 -13.627 -3.608 -5.657 1.00 0.33 H new ATOM 0 HA ASP A 26 -12.287 -1.598 -7.400 1.00 0.41 H new ATOM 0 HB2 ASP A 26 -14.576 -0.570 -7.391 1.00 0.60 H new ATOM 0 HB3 ASP A 26 -14.611 -2.235 -7.935 1.00 0.60 H new ATOM 407 N ALA A 27 -11.496 -0.293 -5.420 1.00 0.53 N ATOM 408 CA ALA A 27 -11.133 0.672 -4.343 1.00 0.68 C ATOM 409 C ALA A 27 -12.115 1.849 -4.331 1.00 0.79 C ATOM 410 O ALA A 27 -12.094 2.670 -3.435 1.00 0.92 O ATOM 411 CB ALA A 27 -9.719 1.192 -4.593 1.00 1.06 C ATOM 0 H ALA A 27 -10.756 -0.499 -6.092 1.00 0.53 H new ATOM 0 HA ALA A 27 -11.179 0.166 -3.379 1.00 0.68 H new ATOM 0 HB1 ALA A 27 -9.447 1.898 -3.809 1.00 1.06 H new ATOM 0 HB2 ALA A 27 -9.018 0.357 -4.588 1.00 1.06 H new ATOM 0 HB3 ALA A 27 -9.681 1.692 -5.561 1.00 1.06 H new ATOM 417 N SER A 28 -12.953 1.907 -5.329 1.00 0.81 N ATOM 418 CA SER A 28 -13.942 3.024 -5.391 1.00 1.04 C ATOM 419 C SER A 28 -15.004 2.853 -4.299 1.00 0.79 C ATOM 420 O SER A 28 -15.710 3.784 -3.966 1.00 0.78 O ATOM 421 CB SER A 28 -14.615 3.019 -6.763 1.00 1.38 C ATOM 422 OG SER A 28 -13.818 2.137 -7.539 1.00 2.06 O ATOM 0 H SER A 28 -12.998 1.238 -6.098 1.00 0.81 H new ATOM 0 HA SER A 28 -13.425 3.971 -5.233 1.00 1.04 H new ATOM 0 HB2 SER A 28 -15.646 2.672 -6.699 1.00 1.38 H new ATOM 0 HB3 SER A 28 -14.641 4.018 -7.197 1.00 1.38 H new ATOM 0 HG SER A 28 -14.186 2.075 -8.445 1.00 2.06 H new ATOM 428 N ALA A 29 -15.092 1.664 -3.767 1.00 0.63 N ATOM 429 CA ALA A 29 -16.102 1.413 -2.695 1.00 0.52 C ATOM 430 C ALA A 29 -15.449 1.532 -1.314 1.00 0.11 C ATOM 431 O ALA A 29 -16.089 1.909 -0.353 1.00 0.24 O ATOM 432 CB ALA A 29 -16.675 0.007 -2.870 1.00 0.72 C ATOM 0 H ALA A 29 -14.516 0.862 -4.024 1.00 0.63 H new ATOM 0 HA ALA A 29 -16.899 2.152 -2.771 1.00 0.52 H new ATOM 0 HB1 ALA A 29 -17.413 -0.185 -2.091 1.00 0.72 H new ATOM 0 HB2 ALA A 29 -17.150 -0.073 -3.848 1.00 0.72 H new ATOM 0 HB3 ALA A 29 -15.871 -0.725 -2.796 1.00 0.72 H new ATOM 438 N ILE A 30 -14.187 1.206 -1.246 1.00 0.30 N ATOM 439 CA ILE A 30 -13.478 1.294 0.065 1.00 0.69 C ATOM 440 C ILE A 30 -13.284 2.763 0.455 1.00 0.97 C ATOM 441 O ILE A 30 -13.324 3.641 -0.384 1.00 0.97 O ATOM 442 CB ILE A 30 -12.102 0.612 -0.046 1.00 0.76 C ATOM 443 CG1 ILE A 30 -12.252 -0.826 -0.614 1.00 0.58 C ATOM 444 CG2 ILE A 30 -11.446 0.565 1.339 1.00 1.13 C ATOM 445 CD1 ILE A 30 -12.694 -1.808 0.487 1.00 0.94 C ATOM 0 H ILE A 30 -13.620 0.886 -2.031 1.00 0.30 H new ATOM 0 HA ILE A 30 -14.075 0.794 0.827 1.00 0.69 H new ATOM 0 HB ILE A 30 -11.474 1.186 -0.727 1.00 0.76 H new ATOM 0 HG12 ILE A 30 -12.983 -0.827 -1.423 1.00 0.58 H new ATOM 0 HG13 ILE A 30 -11.304 -1.154 -1.040 1.00 0.58 H new ATOM 0 HG21 ILE A 30 -10.471 0.083 1.264 1.00 1.13 H new ATOM 0 HG22 ILE A 30 -11.320 1.580 1.717 1.00 1.13 H new ATOM 0 HG23 ILE A 30 -12.079 -0.001 2.022 1.00 1.13 H new ATOM 0 HD11 ILE A 30 -12.792 -2.808 0.065 1.00 0.94 H new ATOM 0 HD12 ILE A 30 -11.949 -1.822 1.283 1.00 0.94 H new ATOM 0 HD13 ILE A 30 -13.654 -1.490 0.894 1.00 0.94 H new ATOM 457 N LYS A 31 -13.076 2.997 1.721 1.00 1.34 N ATOM 458 CA LYS A 31 -12.878 4.402 2.184 1.00 1.66 C ATOM 459 C LYS A 31 -11.519 4.929 1.711 1.00 1.13 C ATOM 460 O LYS A 31 -10.541 4.860 2.428 1.00 1.00 O ATOM 461 CB LYS A 31 -12.937 4.439 3.709 1.00 2.37 C ATOM 462 CG LYS A 31 -14.293 3.902 4.171 1.00 2.82 C ATOM 463 CD LYS A 31 -14.502 4.267 5.642 1.00 3.42 C ATOM 464 CE LYS A 31 -15.819 3.658 6.127 1.00 3.98 C ATOM 465 NZ LYS A 31 -16.934 4.027 5.210 1.00 3.23 N ATOM 0 H LYS A 31 -13.034 2.285 2.450 1.00 1.34 H new ATOM 0 HA LYS A 31 -13.664 5.032 1.767 1.00 1.66 H new ATOM 0 HB2 LYS A 31 -12.131 3.838 4.131 1.00 2.37 H new ATOM 0 HB3 LYS A 31 -12.795 5.459 4.066 1.00 2.37 H new ATOM 0 HG2 LYS A 31 -15.092 4.324 3.562 1.00 2.82 H new ATOM 0 HG3 LYS A 31 -14.332 2.820 4.043 1.00 2.82 H new ATOM 0 HD2 LYS A 31 -13.672 3.895 6.243 1.00 3.42 H new ATOM 0 HD3 LYS A 31 -14.522 5.350 5.761 1.00 3.42 H new ATOM 0 HE2 LYS A 31 -15.727 2.573 6.179 1.00 3.98 H new ATOM 0 HE3 LYS A 31 -16.039 4.008 7.136 1.00 3.98 H new ATOM 0 HZ1 LYS A 31 -17.843 3.895 5.698 1.00 3.23 H new ATOM 0 HZ2 LYS A 31 -16.835 5.023 4.926 1.00 3.23 H new ATOM 0 HZ3 LYS A 31 -16.903 3.422 4.365 1.00 3.23 H new ATOM 479 N GLY A 32 -11.489 5.444 0.512 1.00 1.22 N ATOM 480 CA GLY A 32 -10.206 5.980 -0.022 1.00 1.22 C ATOM 481 C GLY A 32 -10.106 7.483 0.247 1.00 1.28 C ATOM 482 O GLY A 32 -9.441 8.201 -0.474 1.00 1.72 O ATOM 0 H GLY A 32 -12.290 5.516 -0.116 1.00 1.22 H new ATOM 0 HA2 GLY A 32 -9.366 5.464 0.443 1.00 1.22 H new ATOM 0 HA3 GLY A 32 -10.143 5.790 -1.093 1.00 1.22 H new ATOM 486 N THR A 33 -10.768 7.926 1.280 1.00 1.84 N ATOM 487 CA THR A 33 -10.722 9.380 1.611 1.00 2.13 C ATOM 488 C THR A 33 -9.462 9.696 2.424 1.00 1.84 C ATOM 489 O THR A 33 -9.544 10.136 3.553 1.00 2.13 O ATOM 490 CB THR A 33 -11.963 9.747 2.428 1.00 3.20 C ATOM 491 OG1 THR A 33 -11.756 9.136 3.698 1.00 3.29 O ATOM 492 CG2 THR A 33 -13.220 9.088 1.864 1.00 3.53 C ATOM 0 H THR A 33 -11.334 7.351 1.905 1.00 1.84 H new ATOM 0 HA THR A 33 -10.701 9.959 0.688 1.00 2.13 H new ATOM 0 HB THR A 33 -12.094 10.829 2.439 1.00 3.20 H new ATOM 0 HG1 THR A 33 -11.064 9.627 4.188 1.00 3.29 H new ATOM 0 HG21 THR A 33 -14.082 9.371 2.469 1.00 3.53 H new ATOM 0 HG22 THR A 33 -13.374 9.418 0.837 1.00 3.53 H new ATOM 0 HG23 THR A 33 -13.103 8.004 1.883 1.00 3.53 H new ATOM 500 N GLY A 34 -8.323 9.467 1.830 1.00 1.60 N ATOM 501 CA GLY A 34 -7.051 9.748 2.551 1.00 1.59 C ATOM 502 C GLY A 34 -7.041 11.187 3.069 1.00 1.73 C ATOM 503 O GLY A 34 -8.035 11.882 3.001 1.00 1.70 O ATOM 0 H GLY A 34 -8.219 9.100 0.884 1.00 1.60 H new ATOM 0 HA2 GLY A 34 -6.936 9.054 3.383 1.00 1.59 H new ATOM 0 HA3 GLY A 34 -6.204 9.589 1.884 1.00 1.59 H new ATOM 507 N VAL A 35 -5.914 11.606 3.576 1.00 2.03 N ATOM 508 CA VAL A 35 -5.819 12.999 4.103 1.00 2.38 C ATOM 509 C VAL A 35 -5.824 14.003 2.945 1.00 1.85 C ATOM 510 O VAL A 35 -4.818 14.617 2.649 1.00 1.73 O ATOM 511 CB VAL A 35 -4.524 13.145 4.899 1.00 3.15 C ATOM 512 CG1 VAL A 35 -4.524 14.494 5.620 1.00 3.79 C ATOM 513 CG2 VAL A 35 -4.439 12.020 5.934 1.00 3.66 C ATOM 0 H VAL A 35 -5.061 11.051 3.648 1.00 2.03 H new ATOM 0 HA VAL A 35 -6.675 13.199 4.747 1.00 2.38 H new ATOM 0 HB VAL A 35 -3.670 13.089 4.224 1.00 3.15 H new ATOM 0 HG11 VAL A 35 -3.601 14.602 6.190 1.00 3.79 H new ATOM 0 HG12 VAL A 35 -4.595 15.298 4.887 1.00 3.79 H new ATOM 0 HG13 VAL A 35 -5.376 14.544 6.297 1.00 3.79 H new ATOM 0 HG21 VAL A 35 -3.516 12.120 6.505 1.00 3.66 H new ATOM 0 HG22 VAL A 35 -5.292 12.082 6.610 1.00 3.66 H new ATOM 0 HG23 VAL A 35 -4.448 11.056 5.425 1.00 3.66 H new ATOM 523 N GLY A 36 -6.960 14.148 2.316 1.00 1.90 N ATOM 524 CA GLY A 36 -7.052 15.104 1.175 1.00 1.50 C ATOM 525 C GLY A 36 -7.949 14.534 0.073 1.00 1.20 C ATOM 526 O GLY A 36 -8.576 15.272 -0.661 1.00 1.62 O ATOM 0 H GLY A 36 -7.821 13.650 2.541 1.00 1.90 H new ATOM 0 HA2 GLY A 36 -7.452 16.057 1.522 1.00 1.50 H new ATOM 0 HA3 GLY A 36 -6.057 15.302 0.777 1.00 1.50 H new ATOM 530 N GLY A 37 -7.988 13.226 -0.012 1.00 0.63 N ATOM 531 CA GLY A 37 -8.835 12.572 -1.058 1.00 0.68 C ATOM 532 C GLY A 37 -8.003 11.573 -1.869 1.00 0.64 C ATOM 533 O GLY A 37 -8.382 11.188 -2.957 1.00 0.84 O ATOM 0 H GLY A 37 -7.473 12.587 0.594 1.00 0.63 H new ATOM 0 HA2 GLY A 37 -9.674 12.059 -0.588 1.00 0.68 H new ATOM 0 HA3 GLY A 37 -9.255 13.329 -1.721 1.00 0.68 H new ATOM 537 N ARG A 38 -6.888 11.175 -1.317 1.00 0.49 N ATOM 538 CA ARG A 38 -6.014 10.203 -2.041 1.00 0.44 C ATOM 539 C ARG A 38 -6.237 8.786 -1.499 1.00 0.40 C ATOM 540 O ARG A 38 -6.663 8.608 -0.376 1.00 0.65 O ATOM 541 CB ARG A 38 -4.553 10.601 -1.836 1.00 0.49 C ATOM 542 CG ARG A 38 -4.465 12.121 -1.674 1.00 1.84 C ATOM 543 CD ARG A 38 -2.995 12.547 -1.716 1.00 1.85 C ATOM 544 NE ARG A 38 -2.782 13.642 -0.729 1.00 3.50 N ATOM 545 CZ ARG A 38 -2.695 14.875 -1.149 1.00 4.26 C ATOM 546 NH1 ARG A 38 -1.576 15.282 -1.684 1.00 4.25 N ATOM 547 NH2 ARG A 38 -3.730 15.660 -1.023 1.00 5.31 N ATOM 0 H ARG A 38 -6.546 11.477 -0.405 1.00 0.49 H new ATOM 0 HA ARG A 38 -6.261 10.217 -3.103 1.00 0.44 H new ATOM 0 HB2 ARG A 38 -4.149 10.105 -0.954 1.00 0.49 H new ATOM 0 HB3 ARG A 38 -3.953 10.278 -2.687 1.00 0.49 H new ATOM 0 HG2 ARG A 38 -5.023 12.616 -2.469 1.00 1.84 H new ATOM 0 HG3 ARG A 38 -4.917 12.425 -0.730 1.00 1.84 H new ATOM 0 HD2 ARG A 38 -2.350 11.699 -1.484 1.00 1.85 H new ATOM 0 HD3 ARG A 38 -2.729 12.885 -2.717 1.00 1.85 H new ATOM 0 HE ARG A 38 -2.705 13.430 0.266 1.00 3.50 H new ATOM 0 HH11 ARG A 38 -0.788 14.640 -1.768 1.00 4.25 H new ATOM 0 HH12 ARG A 38 -1.490 16.242 -2.018 1.00 4.25 H new ATOM 0 HH21 ARG A 38 -4.589 15.307 -0.602 1.00 5.31 H new ATOM 0 HH22 ARG A 38 -3.680 16.626 -1.346 1.00 5.31 H new ATOM 561 N LEU A 39 -5.942 7.808 -2.313 1.00 0.39 N ATOM 562 CA LEU A 39 -6.131 6.398 -1.862 1.00 0.34 C ATOM 563 C LEU A 39 -4.828 5.862 -1.258 1.00 0.30 C ATOM 564 O LEU A 39 -3.919 5.485 -1.971 1.00 0.17 O ATOM 565 CB LEU A 39 -6.540 5.538 -3.068 1.00 0.49 C ATOM 566 CG LEU A 39 -6.479 4.046 -2.698 1.00 0.74 C ATOM 567 CD1 LEU A 39 -7.236 3.808 -1.388 1.00 0.89 C ATOM 568 CD2 LEU A 39 -7.142 3.230 -3.810 1.00 0.64 C ATOM 0 H LEU A 39 -5.582 7.921 -3.261 1.00 0.39 H new ATOM 0 HA LEU A 39 -6.911 6.359 -1.101 1.00 0.34 H new ATOM 0 HB2 LEU A 39 -7.549 5.801 -3.387 1.00 0.49 H new ATOM 0 HB3 LEU A 39 -5.877 5.739 -3.910 1.00 0.49 H new ATOM 0 HG LEU A 39 -5.439 3.744 -2.578 1.00 0.74 H new ATOM 0 HD11 LEU A 39 -7.191 2.750 -1.129 1.00 0.89 H new ATOM 0 HD12 LEU A 39 -6.780 4.396 -0.592 1.00 0.89 H new ATOM 0 HD13 LEU A 39 -8.277 4.108 -1.510 1.00 0.89 H new ATOM 0 HD21 LEU A 39 -7.103 2.171 -3.556 1.00 0.64 H new ATOM 0 HD22 LEU A 39 -8.181 3.540 -3.918 1.00 0.64 H new ATOM 0 HD23 LEU A 39 -6.614 3.398 -4.749 1.00 0.64 H new ATOM 580 N THR A 40 -4.766 5.840 0.045 1.00 0.64 N ATOM 581 CA THR A 40 -3.532 5.332 0.711 1.00 0.69 C ATOM 582 C THR A 40 -3.568 3.802 0.794 1.00 0.60 C ATOM 583 O THR A 40 -4.345 3.159 0.115 1.00 0.62 O ATOM 584 CB THR A 40 -3.446 5.919 2.123 1.00 0.67 C ATOM 585 OG1 THR A 40 -4.306 5.099 2.909 1.00 0.35 O ATOM 586 CG2 THR A 40 -4.053 7.318 2.185 1.00 0.90 C ATOM 0 H THR A 40 -5.508 6.148 0.673 1.00 0.64 H new ATOM 0 HA THR A 40 -2.660 5.633 0.130 1.00 0.69 H new ATOM 0 HB THR A 40 -2.406 5.961 2.447 1.00 0.67 H new ATOM 0 HG1 THR A 40 -5.240 5.334 2.726 1.00 0.35 H new ATOM 0 HG21 THR A 40 -3.975 7.704 3.201 1.00 0.90 H new ATOM 0 HG22 THR A 40 -3.516 7.978 1.504 1.00 0.90 H new ATOM 0 HG23 THR A 40 -5.102 7.273 1.894 1.00 0.90 H new ATOM 594 N ARG A 41 -2.725 3.252 1.624 1.00 0.62 N ATOM 595 CA ARG A 41 -2.695 1.765 1.763 1.00 0.54 C ATOM 596 C ARG A 41 -3.541 1.327 2.963 1.00 0.36 C ATOM 597 O ARG A 41 -4.029 0.215 3.009 1.00 0.35 O ATOM 598 CB ARG A 41 -1.250 1.314 1.966 1.00 0.65 C ATOM 599 CG ARG A 41 -1.155 -0.192 1.719 1.00 0.60 C ATOM 600 CD ARG A 41 -0.170 -0.803 2.718 1.00 0.83 C ATOM 601 NE ARG A 41 0.219 -2.161 2.246 1.00 0.36 N ATOM 602 CZ ARG A 41 1.282 -2.733 2.744 1.00 0.71 C ATOM 603 NH1 ARG A 41 1.934 -2.128 3.700 1.00 1.10 N ATOM 604 NH2 ARG A 41 1.658 -3.889 2.269 1.00 1.68 N ATOM 0 H ARG A 41 -2.061 3.760 2.208 1.00 0.62 H new ATOM 0 HA ARG A 41 -3.105 1.311 0.861 1.00 0.54 H new ATOM 0 HB2 ARG A 41 -0.590 1.849 1.283 1.00 0.65 H new ATOM 0 HB3 ARG A 41 -0.921 1.550 2.978 1.00 0.65 H new ATOM 0 HG2 ARG A 41 -2.136 -0.653 1.829 1.00 0.60 H new ATOM 0 HG3 ARG A 41 -0.824 -0.385 0.699 1.00 0.60 H new ATOM 0 HD2 ARG A 41 0.712 -0.170 2.812 1.00 0.83 H new ATOM 0 HD3 ARG A 41 -0.625 -0.864 3.706 1.00 0.83 H new ATOM 0 HE ARG A 41 -0.340 -2.640 1.540 1.00 0.36 H new ATOM 0 HH11 ARG A 41 1.611 -1.224 4.045 1.00 1.10 H new ATOM 0 HH12 ARG A 41 2.767 -2.559 4.102 1.00 1.10 H new ATOM 0 HH21 ARG A 41 1.124 -4.331 1.521 1.00 1.68 H new ATOM 0 HH22 ARG A 41 2.486 -4.350 2.646 1.00 1.68 H new ATOM 618 N GLU A 42 -3.696 2.212 3.909 1.00 0.38 N ATOM 619 CA GLU A 42 -4.504 1.863 5.114 1.00 0.41 C ATOM 620 C GLU A 42 -5.995 1.808 4.758 1.00 0.44 C ATOM 621 O GLU A 42 -6.838 1.690 5.624 1.00 0.59 O ATOM 622 CB GLU A 42 -4.278 2.922 6.191 1.00 0.63 C ATOM 623 CG GLU A 42 -2.867 2.761 6.763 1.00 0.15 C ATOM 624 CD GLU A 42 -2.909 1.802 7.954 1.00 1.44 C ATOM 625 OE1 GLU A 42 -3.837 1.010 7.979 1.00 2.55 O ATOM 626 OE2 GLU A 42 -2.011 1.915 8.772 1.00 1.76 O ATOM 0 H GLU A 42 -3.303 3.153 3.902 1.00 0.38 H new ATOM 0 HA GLU A 42 -4.194 0.885 5.481 1.00 0.41 H new ATOM 0 HB2 GLU A 42 -4.401 3.920 5.769 1.00 0.63 H new ATOM 0 HB3 GLU A 42 -5.019 2.817 6.983 1.00 0.63 H new ATOM 0 HG2 GLU A 42 -2.193 2.378 5.997 1.00 0.15 H new ATOM 0 HG3 GLU A 42 -2.476 3.730 7.075 1.00 0.15 H new ATOM 633 N ASP A 43 -6.285 1.894 3.488 1.00 0.40 N ATOM 634 CA ASP A 43 -7.715 1.848 3.058 1.00 0.60 C ATOM 635 C ASP A 43 -8.098 0.425 2.641 1.00 0.45 C ATOM 636 O ASP A 43 -9.002 -0.167 3.198 1.00 0.36 O ATOM 637 CB ASP A 43 -7.912 2.795 1.876 1.00 0.83 C ATOM 638 CG ASP A 43 -7.505 4.212 2.288 1.00 1.10 C ATOM 639 OD1 ASP A 43 -8.235 4.773 3.088 1.00 0.67 O ATOM 640 OD2 ASP A 43 -6.488 4.651 1.780 1.00 2.00 O ATOM 0 H ASP A 43 -5.603 1.993 2.736 1.00 0.40 H new ATOM 0 HA ASP A 43 -8.349 2.153 3.890 1.00 0.60 H new ATOM 0 HB2 ASP A 43 -7.313 2.465 1.027 1.00 0.83 H new ATOM 0 HB3 ASP A 43 -8.954 2.782 1.555 1.00 0.83 H new ATOM 645 N VAL A 44 -7.402 -0.094 1.667 1.00 0.52 N ATOM 646 CA VAL A 44 -7.712 -1.476 1.200 1.00 0.43 C ATOM 647 C VAL A 44 -7.218 -2.504 2.224 1.00 0.32 C ATOM 648 O VAL A 44 -7.795 -3.562 2.373 1.00 0.25 O ATOM 649 CB VAL A 44 -7.018 -1.718 -0.141 1.00 0.50 C ATOM 650 CG1 VAL A 44 -7.710 -2.875 -0.864 1.00 0.52 C ATOM 651 CG2 VAL A 44 -7.122 -0.455 -0.997 1.00 0.47 C ATOM 0 H VAL A 44 -6.639 0.373 1.178 1.00 0.52 H new ATOM 0 HA VAL A 44 -8.791 -1.583 1.086 1.00 0.43 H new ATOM 0 HB VAL A 44 -5.969 -1.963 0.026 1.00 0.50 H new ATOM 0 HG11 VAL A 44 -7.219 -3.052 -1.821 1.00 0.52 H new ATOM 0 HG12 VAL A 44 -7.648 -3.775 -0.253 1.00 0.52 H new ATOM 0 HG13 VAL A 44 -8.757 -2.624 -1.034 1.00 0.52 H new ATOM 0 HG21 VAL A 44 -6.629 -0.623 -1.954 1.00 0.47 H new ATOM 0 HG22 VAL A 44 -8.172 -0.216 -1.167 1.00 0.47 H new ATOM 0 HG23 VAL A 44 -6.640 0.375 -0.481 1.00 0.47 H new ATOM 661 N GLU A 45 -6.159 -2.170 2.908 1.00 0.45 N ATOM 662 CA GLU A 45 -5.614 -3.117 3.924 1.00 0.50 C ATOM 663 C GLU A 45 -6.700 -3.491 4.939 1.00 0.49 C ATOM 664 O GLU A 45 -7.045 -4.647 5.086 1.00 0.44 O ATOM 665 CB GLU A 45 -4.447 -2.453 4.652 1.00 0.62 C ATOM 666 CG GLU A 45 -3.642 -3.524 5.391 1.00 0.62 C ATOM 667 CD GLU A 45 -3.233 -2.993 6.766 1.00 0.82 C ATOM 668 OE1 GLU A 45 -4.142 -2.675 7.515 1.00 1.47 O ATOM 669 OE2 GLU A 45 -2.035 -2.934 6.989 1.00 1.67 O ATOM 0 H GLU A 45 -5.651 -1.291 2.810 1.00 0.45 H new ATOM 0 HA GLU A 45 -5.274 -4.023 3.422 1.00 0.50 H new ATOM 0 HB2 GLU A 45 -3.810 -1.928 3.940 1.00 0.62 H new ATOM 0 HB3 GLU A 45 -4.818 -1.709 5.357 1.00 0.62 H new ATOM 0 HG2 GLU A 45 -4.237 -4.431 5.501 1.00 0.62 H new ATOM 0 HG3 GLU A 45 -2.757 -3.792 4.814 1.00 0.62 H new ATOM 676 N LYS A 46 -7.215 -2.504 5.618 1.00 0.58 N ATOM 677 CA LYS A 46 -8.279 -2.784 6.627 1.00 0.64 C ATOM 678 C LYS A 46 -9.364 -3.679 6.019 1.00 0.71 C ATOM 679 O LYS A 46 -10.093 -4.344 6.729 1.00 1.17 O ATOM 680 CB LYS A 46 -8.901 -1.464 7.077 1.00 0.49 C ATOM 681 CG LYS A 46 -9.557 -1.659 8.445 1.00 0.52 C ATOM 682 CD LYS A 46 -10.566 -0.535 8.683 1.00 1.15 C ATOM 683 CE LYS A 46 -11.941 -0.981 8.180 1.00 2.76 C ATOM 684 NZ LYS A 46 -12.625 -1.818 9.206 1.00 3.48 N ATOM 0 H LYS A 46 -6.950 -1.524 5.521 1.00 0.58 H new ATOM 0 HA LYS A 46 -7.837 -3.298 7.481 1.00 0.64 H new ATOM 0 HB2 LYS A 46 -8.137 -0.689 7.134 1.00 0.49 H new ATOM 0 HB3 LYS A 46 -9.641 -1.130 6.350 1.00 0.49 H new ATOM 0 HG2 LYS A 46 -10.056 -2.627 8.488 1.00 0.52 H new ATOM 0 HG3 LYS A 46 -8.799 -1.656 9.229 1.00 0.52 H new ATOM 0 HD2 LYS A 46 -10.615 -0.292 9.744 1.00 1.15 H new ATOM 0 HD3 LYS A 46 -10.251 0.370 8.163 1.00 1.15 H new ATOM 0 HE2 LYS A 46 -12.551 -0.108 7.949 1.00 2.76 H new ATOM 0 HE3 LYS A 46 -11.831 -1.547 7.255 1.00 2.76 H new ATOM 0 HZ1 LYS A 46 -13.556 -2.112 8.849 1.00 3.48 H new ATOM 0 HZ2 LYS A 46 -12.049 -2.660 9.407 1.00 3.48 H new ATOM 0 HZ3 LYS A 46 -12.747 -1.266 10.079 1.00 3.48 H new ATOM 698 N HIS A 47 -9.448 -3.677 4.716 1.00 0.48 N ATOM 699 CA HIS A 47 -10.481 -4.522 4.048 1.00 0.54 C ATOM 700 C HIS A 47 -10.166 -6.007 4.256 1.00 0.89 C ATOM 701 O HIS A 47 -11.058 -6.816 4.415 1.00 1.12 O ATOM 702 CB HIS A 47 -10.493 -4.206 2.552 1.00 0.84 C ATOM 703 CG HIS A 47 -11.881 -4.508 1.983 1.00 0.83 C ATOM 704 ND1 HIS A 47 -12.955 -4.033 2.421 1.00 0.81 N ATOM 705 CD2 HIS A 47 -12.245 -5.321 0.926 1.00 0.84 C ATOM 706 CE1 HIS A 47 -13.952 -4.457 1.757 1.00 0.81 C ATOM 707 NE2 HIS A 47 -13.593 -5.287 0.780 1.00 0.83 N ATOM 0 H HIS A 47 -8.853 -3.133 4.090 1.00 0.48 H new ATOM 0 HA HIS A 47 -11.458 -4.307 4.482 1.00 0.54 H new ATOM 0 HB2 HIS A 47 -10.240 -3.159 2.388 1.00 0.84 H new ATOM 0 HB3 HIS A 47 -9.739 -4.801 2.037 1.00 0.84 H new ATOM 0 HD2 HIS A 47 -11.564 -5.893 0.313 1.00 0.84 H new ATOM 0 HE1 HIS A 47 -14.974 -4.176 1.962 1.00 0.81 H new ATOM 0 HE2 HIS A 47 -14.179 -5.771 0.099 1.00 0.83 H new ATOM 715 N LEU A 48 -8.903 -6.333 4.249 1.00 1.00 N ATOM 716 CA LEU A 48 -8.514 -7.761 4.447 1.00 1.45 C ATOM 717 C LEU A 48 -8.283 -8.043 5.936 1.00 2.01 C ATOM 718 O LEU A 48 -7.173 -8.299 6.356 1.00 2.84 O ATOM 719 CB LEU A 48 -7.228 -8.042 3.670 1.00 1.03 C ATOM 720 CG LEU A 48 -7.511 -7.918 2.171 1.00 1.01 C ATOM 721 CD1 LEU A 48 -6.271 -7.358 1.471 1.00 0.68 C ATOM 722 CD2 LEU A 48 -7.829 -9.302 1.603 1.00 1.44 C ATOM 0 H LEU A 48 -8.129 -5.682 4.116 1.00 1.00 H new ATOM 0 HA LEU A 48 -9.315 -8.406 4.085 1.00 1.45 H new ATOM 0 HB2 LEU A 48 -6.449 -7.339 3.965 1.00 1.03 H new ATOM 0 HB3 LEU A 48 -6.859 -9.041 3.902 1.00 1.03 H new ATOM 0 HG LEU A 48 -8.358 -7.251 2.009 1.00 1.01 H new ATOM 0 HD11 LEU A 48 -6.466 -7.267 0.402 1.00 0.68 H new ATOM 0 HD12 LEU A 48 -6.034 -6.376 1.881 1.00 0.68 H new ATOM 0 HD13 LEU A 48 -5.428 -8.031 1.630 1.00 0.68 H new ATOM 0 HD21 LEU A 48 -8.031 -9.219 0.535 1.00 1.44 H new ATOM 0 HD22 LEU A 48 -6.978 -9.964 1.761 1.00 1.44 H new ATOM 0 HD23 LEU A 48 -8.705 -9.710 2.108 1.00 1.44 H new