USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=6 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 180:sc= 0 USER MOD Single : A 23 HIS : no HE2:sc= -1.19 K(o=-1.2,f=-1.8) USER MOD Single : A 24 ASN : amide:sc= -0.317 X(o=-0.32,f=-0.034) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 154:sc= -0.814 (180deg=-1.5) USER MOD Single : A 33 THR OG1 : rot -94:sc= 0.028 USER MOD Single : A 40 THR OG1 : rot -140:sc= -1.16 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HD1:sc= -0.174 K(o=-0.17,f=-0.74) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 2.796 3.212 -2.446 1.00 2.80 N ATOM 181 CA SER A 13 3.890 2.212 -2.653 1.00 2.50 C ATOM 182 C SER A 13 3.781 1.596 -4.076 1.00 1.91 C ATOM 183 O SER A 13 2.694 1.472 -4.605 1.00 1.61 O ATOM 184 CB SER A 13 3.743 1.100 -1.613 1.00 2.44 C ATOM 185 OG SER A 13 2.835 0.185 -2.208 1.00 2.57 O ATOM 0 HA SER A 13 4.858 2.703 -2.548 1.00 2.50 H new ATOM 0 HB2 SER A 13 4.701 0.627 -1.397 1.00 2.44 H new ATOM 0 HB3 SER A 13 3.358 1.486 -0.669 1.00 2.44 H new ATOM 0 HG SER A 13 2.685 -0.569 -1.600 1.00 2.57 H new ATOM 191 N PRO A 14 4.914 1.218 -4.676 1.00 1.80 N ATOM 192 CA PRO A 14 4.898 0.614 -6.019 1.00 1.26 C ATOM 193 C PRO A 14 4.124 -0.710 -6.008 1.00 0.97 C ATOM 194 O PRO A 14 3.560 -1.112 -7.006 1.00 0.52 O ATOM 195 CB PRO A 14 6.368 0.357 -6.365 1.00 1.46 C ATOM 196 CG PRO A 14 7.209 0.707 -5.102 1.00 2.03 C ATOM 197 CD PRO A 14 6.259 1.363 -4.086 1.00 2.26 C ATOM 0 HA PRO A 14 4.410 1.264 -6.745 1.00 1.26 H new ATOM 0 HB2 PRO A 14 6.519 -0.684 -6.651 1.00 1.46 H new ATOM 0 HB3 PRO A 14 6.676 0.969 -7.213 1.00 1.46 H new ATOM 0 HG2 PRO A 14 7.661 -0.191 -4.681 1.00 2.03 H new ATOM 0 HG3 PRO A 14 8.024 1.384 -5.359 1.00 2.03 H new ATOM 0 HD2 PRO A 14 6.319 0.872 -3.115 1.00 2.26 H new ATOM 0 HD3 PRO A 14 6.511 2.412 -3.930 1.00 2.26 H new ATOM 205 N ALA A 15 4.119 -1.358 -4.876 1.00 1.38 N ATOM 206 CA ALA A 15 3.401 -2.662 -4.778 1.00 1.41 C ATOM 207 C ALA A 15 1.887 -2.439 -4.723 1.00 0.93 C ATOM 208 O ALA A 15 1.136 -3.348 -4.432 1.00 1.29 O ATOM 209 CB ALA A 15 3.856 -3.388 -3.512 1.00 2.01 C ATOM 0 H ALA A 15 4.577 -1.045 -4.020 1.00 1.38 H new ATOM 0 HA ALA A 15 3.632 -3.262 -5.658 1.00 1.41 H new ATOM 0 HB1 ALA A 15 3.336 -4.342 -3.433 1.00 2.01 H new ATOM 0 HB2 ALA A 15 4.931 -3.564 -3.560 1.00 2.01 H new ATOM 0 HB3 ALA A 15 3.627 -2.776 -2.639 1.00 2.01 H new ATOM 215 N ILE A 16 1.468 -1.236 -5.001 1.00 0.61 N ATOM 216 CA ILE A 16 0.003 -0.948 -4.970 1.00 0.62 C ATOM 217 C ILE A 16 -0.634 -1.319 -6.313 1.00 0.62 C ATOM 218 O ILE A 16 -1.841 -1.305 -6.456 1.00 0.90 O ATOM 219 CB ILE A 16 -0.214 0.540 -4.696 1.00 1.17 C ATOM 220 CG1 ILE A 16 -1.641 0.748 -4.177 1.00 1.39 C ATOM 221 CG2 ILE A 16 -0.027 1.328 -5.993 1.00 1.34 C ATOM 222 CD1 ILE A 16 -1.860 2.235 -3.895 1.00 1.91 C ATOM 0 H ILE A 16 2.066 -0.447 -5.246 1.00 0.61 H new ATOM 0 HA ILE A 16 -0.462 -1.539 -4.181 1.00 0.62 H new ATOM 0 HB ILE A 16 0.505 0.887 -3.954 1.00 1.17 H new ATOM 0 HG12 ILE A 16 -2.364 0.394 -4.912 1.00 1.39 H new ATOM 0 HG13 ILE A 16 -1.799 0.166 -3.269 1.00 1.39 H new ATOM 0 HG21 ILE A 16 -0.181 2.389 -5.799 1.00 1.34 H new ATOM 0 HG22 ILE A 16 0.983 1.171 -6.371 1.00 1.34 H new ATOM 0 HG23 ILE A 16 -0.749 0.986 -6.734 1.00 1.34 H new ATOM 0 HD11 ILE A 16 -2.874 2.390 -3.525 1.00 1.91 H new ATOM 0 HD12 ILE A 16 -1.145 2.572 -3.145 1.00 1.91 H new ATOM 0 HD13 ILE A 16 -1.718 2.804 -4.814 1.00 1.91 H new ATOM 234 N ARG A 17 0.192 -1.646 -7.269 1.00 0.70 N ATOM 235 CA ARG A 17 -0.349 -2.021 -8.608 1.00 1.24 C ATOM 236 C ARG A 17 -0.663 -3.520 -8.650 1.00 1.35 C ATOM 237 O ARG A 17 -1.772 -3.917 -8.949 1.00 1.57 O ATOM 238 CB ARG A 17 0.690 -1.687 -9.678 1.00 1.47 C ATOM 239 CG ARG A 17 0.825 -0.166 -9.787 1.00 1.49 C ATOM 240 CD ARG A 17 -0.061 0.337 -10.930 1.00 1.81 C ATOM 241 NE ARG A 17 -0.347 1.784 -10.720 1.00 1.33 N ATOM 242 CZ ARG A 17 -0.698 2.522 -11.737 1.00 2.00 C ATOM 243 NH1 ARG A 17 -1.855 2.307 -12.303 1.00 3.06 N ATOM 244 NH2 ARG A 17 0.119 3.450 -12.155 1.00 2.03 N ATOM 0 H ARG A 17 1.208 -1.670 -7.184 1.00 0.70 H new ATOM 0 HA ARG A 17 -1.267 -1.464 -8.794 1.00 1.24 H new ATOM 0 HB2 ARG A 17 1.651 -2.132 -9.421 1.00 1.47 H new ATOM 0 HB3 ARG A 17 0.390 -2.108 -10.638 1.00 1.47 H new ATOM 0 HG2 ARG A 17 0.532 0.305 -8.849 1.00 1.49 H new ATOM 0 HG3 ARG A 17 1.864 0.107 -9.969 1.00 1.49 H new ATOM 0 HD2 ARG A 17 0.438 0.187 -11.887 1.00 1.81 H new ATOM 0 HD3 ARG A 17 -0.991 -0.230 -10.963 1.00 1.81 H new ATOM 0 HE ARG A 17 -0.269 2.194 -9.789 1.00 1.33 H new ATOM 0 HH11 ARG A 17 -2.467 1.572 -11.949 1.00 3.06 H new ATOM 0 HH12 ARG A 17 -2.146 2.874 -13.099 1.00 3.06 H new ATOM 0 HH21 ARG A 17 1.015 3.589 -11.688 1.00 2.03 H new ATOM 0 HH22 ARG A 17 -0.139 4.037 -12.949 1.00 2.03 H new ATOM 258 N ARG A 18 0.321 -4.321 -8.346 1.00 1.32 N ATOM 259 CA ARG A 18 0.096 -5.797 -8.360 1.00 1.62 C ATOM 260 C ARG A 18 -0.796 -6.204 -7.183 1.00 1.36 C ATOM 261 O ARG A 18 -0.959 -7.374 -6.900 1.00 1.78 O ATOM 262 CB ARG A 18 1.444 -6.509 -8.250 1.00 1.84 C ATOM 263 CG ARG A 18 2.333 -6.083 -9.420 1.00 2.10 C ATOM 264 CD ARG A 18 2.683 -7.314 -10.259 1.00 2.41 C ATOM 265 NE ARG A 18 1.426 -7.903 -10.800 1.00 2.33 N ATOM 266 CZ ARG A 18 1.446 -9.110 -11.298 1.00 3.26 C ATOM 267 NH1 ARG A 18 1.958 -10.076 -10.588 1.00 4.07 N ATOM 268 NH2 ARG A 18 0.953 -9.308 -12.490 1.00 3.77 N ATOM 0 H ARG A 18 1.263 -4.023 -8.091 1.00 1.32 H new ATOM 0 HA ARG A 18 -0.397 -6.078 -9.290 1.00 1.62 H new ATOM 0 HB2 ARG A 18 1.924 -6.261 -7.303 1.00 1.84 H new ATOM 0 HB3 ARG A 18 1.300 -7.589 -8.261 1.00 1.84 H new ATOM 0 HG2 ARG A 18 1.818 -5.344 -10.034 1.00 2.10 H new ATOM 0 HG3 ARG A 18 3.242 -5.611 -9.048 1.00 2.10 H new ATOM 0 HD2 ARG A 18 3.351 -7.037 -11.075 1.00 2.41 H new ATOM 0 HD3 ARG A 18 3.211 -8.047 -9.650 1.00 2.41 H new ATOM 0 HE ARG A 18 0.558 -7.368 -10.782 1.00 2.33 H new ATOM 0 HH11 ARG A 18 2.334 -9.883 -9.660 1.00 4.07 H new ATOM 0 HH12 ARG A 18 1.982 -11.025 -10.961 1.00 4.07 H new ATOM 0 HH21 ARG A 18 0.561 -8.527 -13.016 1.00 3.77 H new ATOM 0 HH22 ARG A 18 0.960 -10.244 -12.896 1.00 3.77 H new ATOM 282 N LEU A 19 -1.356 -5.226 -6.524 1.00 0.73 N ATOM 283 CA LEU A 19 -2.241 -5.536 -5.362 1.00 0.42 C ATOM 284 C LEU A 19 -3.704 -5.600 -5.813 1.00 0.47 C ATOM 285 O LEU A 19 -4.316 -6.649 -5.795 1.00 0.76 O ATOM 286 CB LEU A 19 -2.083 -4.441 -4.308 1.00 0.21 C ATOM 287 CG LEU A 19 -2.663 -4.934 -2.980 1.00 0.21 C ATOM 288 CD1 LEU A 19 -1.535 -5.516 -2.123 1.00 0.47 C ATOM 289 CD2 LEU A 19 -3.300 -3.756 -2.241 1.00 0.56 C ATOM 0 H LEU A 19 -1.242 -4.235 -6.736 1.00 0.73 H new ATOM 0 HA LEU A 19 -1.958 -6.502 -4.943 1.00 0.42 H new ATOM 0 HB2 LEU A 19 -1.030 -4.186 -4.186 1.00 0.21 H new ATOM 0 HB3 LEU A 19 -2.596 -3.534 -4.628 1.00 0.21 H new ATOM 0 HG LEU A 19 -3.415 -5.700 -3.168 1.00 0.21 H new ATOM 0 HD11 LEU A 19 -1.943 -5.869 -1.176 1.00 0.47 H new ATOM 0 HD12 LEU A 19 -1.070 -6.349 -2.650 1.00 0.47 H new ATOM 0 HD13 LEU A 19 -0.788 -4.745 -1.932 1.00 0.47 H new ATOM 0 HD21 LEU A 19 -3.715 -4.102 -1.294 1.00 0.56 H new ATOM 0 HD22 LEU A 19 -2.544 -2.995 -2.049 1.00 0.56 H new ATOM 0 HD23 LEU A 19 -4.096 -3.331 -2.852 1.00 0.56 H new ATOM 301 N LEU A 20 -4.231 -4.473 -6.208 1.00 0.36 N ATOM 302 CA LEU A 20 -5.653 -4.448 -6.663 1.00 0.39 C ATOM 303 C LEU A 20 -5.861 -5.443 -7.809 1.00 0.52 C ATOM 304 O LEU A 20 -6.958 -5.917 -8.031 1.00 0.58 O ATOM 305 CB LEU A 20 -5.999 -3.039 -7.143 1.00 0.39 C ATOM 306 CG LEU A 20 -6.321 -2.161 -5.932 1.00 0.23 C ATOM 307 CD1 LEU A 20 -5.898 -0.721 -6.227 1.00 0.29 C ATOM 308 CD2 LEU A 20 -7.827 -2.198 -5.667 1.00 0.53 C ATOM 0 H LEU A 20 -3.746 -3.576 -6.236 1.00 0.36 H new ATOM 0 HA LEU A 20 -6.300 -4.729 -5.832 1.00 0.39 H new ATOM 0 HB2 LEU A 20 -5.164 -2.617 -7.702 1.00 0.39 H new ATOM 0 HB3 LEU A 20 -6.852 -3.072 -7.821 1.00 0.39 H new ATOM 0 HG LEU A 20 -5.785 -2.531 -5.058 1.00 0.23 H new ATOM 0 HD11 LEU A 20 -6.126 -0.091 -5.367 1.00 0.29 H new ATOM 0 HD12 LEU A 20 -4.827 -0.690 -6.426 1.00 0.29 H new ATOM 0 HD13 LEU A 20 -6.440 -0.354 -7.099 1.00 0.29 H new ATOM 0 HD21 LEU A 20 -8.060 -1.573 -4.805 1.00 0.53 H new ATOM 0 HD22 LEU A 20 -8.360 -1.823 -6.541 1.00 0.53 H new ATOM 0 HD23 LEU A 20 -8.136 -3.224 -5.466 1.00 0.53 H new ATOM 320 N ALA A 21 -4.803 -5.739 -8.512 1.00 0.66 N ATOM 321 CA ALA A 21 -4.922 -6.702 -9.646 1.00 0.80 C ATOM 322 C ALA A 21 -5.015 -8.135 -9.112 1.00 0.49 C ATOM 323 O ALA A 21 -5.476 -9.027 -9.797 1.00 0.49 O ATOM 324 CB ALA A 21 -3.694 -6.572 -10.545 1.00 1.12 C ATOM 0 H ALA A 21 -3.869 -5.361 -8.354 1.00 0.66 H new ATOM 0 HA ALA A 21 -5.824 -6.477 -10.216 1.00 0.80 H new ATOM 0 HB1 ALA A 21 -3.775 -7.273 -11.375 1.00 1.12 H new ATOM 0 HB2 ALA A 21 -3.633 -5.555 -10.933 1.00 1.12 H new ATOM 0 HB3 ALA A 21 -2.796 -6.795 -9.969 1.00 1.12 H new ATOM 330 N GLU A 22 -4.574 -8.325 -7.898 1.00 0.34 N ATOM 331 CA GLU A 22 -4.630 -9.691 -7.303 1.00 0.32 C ATOM 332 C GLU A 22 -6.008 -9.941 -6.682 1.00 0.28 C ATOM 333 O GLU A 22 -6.574 -11.006 -6.829 1.00 0.58 O ATOM 334 CB GLU A 22 -3.555 -9.810 -6.224 1.00 0.61 C ATOM 335 CG GLU A 22 -3.469 -11.265 -5.758 1.00 0.94 C ATOM 336 CD GLU A 22 -2.373 -11.392 -4.698 1.00 1.47 C ATOM 337 OE1 GLU A 22 -1.743 -10.378 -4.446 1.00 1.61 O ATOM 338 OE2 GLU A 22 -2.228 -12.497 -4.200 1.00 2.36 O ATOM 0 H GLU A 22 -4.181 -7.601 -7.297 1.00 0.34 H new ATOM 0 HA GLU A 22 -4.456 -10.431 -8.084 1.00 0.32 H new ATOM 0 HB2 GLU A 22 -2.592 -9.484 -6.616 1.00 0.61 H new ATOM 0 HB3 GLU A 22 -3.794 -9.160 -5.383 1.00 0.61 H new ATOM 0 HG2 GLU A 22 -4.427 -11.585 -5.348 1.00 0.94 H new ATOM 0 HG3 GLU A 22 -3.251 -11.917 -6.603 1.00 0.94 H new ATOM 345 N HIS A 23 -6.517 -8.952 -5.999 1.00 0.15 N ATOM 346 CA HIS A 23 -7.858 -9.115 -5.362 1.00 0.46 C ATOM 347 C HIS A 23 -8.957 -8.634 -6.315 1.00 0.56 C ATOM 348 O HIS A 23 -10.052 -9.162 -6.321 1.00 0.82 O ATOM 349 CB HIS A 23 -7.903 -8.295 -4.074 1.00 0.67 C ATOM 350 CG HIS A 23 -6.541 -8.366 -3.380 1.00 0.75 C ATOM 351 ND1 HIS A 23 -6.034 -9.407 -2.900 1.00 0.82 N ATOM 352 CD2 HIS A 23 -5.617 -7.366 -3.139 1.00 0.85 C ATOM 353 CE1 HIS A 23 -4.896 -9.172 -2.385 1.00 0.91 C ATOM 354 NE2 HIS A 23 -4.548 -7.893 -2.490 1.00 0.90 N ATOM 0 H HIS A 23 -6.069 -8.047 -5.854 1.00 0.15 H new ATOM 0 HA HIS A 23 -8.024 -10.168 -5.137 1.00 0.46 H new ATOM 0 HB2 HIS A 23 -8.156 -7.259 -4.298 1.00 0.67 H new ATOM 0 HB3 HIS A 23 -8.681 -8.677 -3.413 1.00 0.67 H new ATOM 0 HD1 HIS A 23 -6.478 -10.325 -2.920 1.00 0.82 H new ATOM 0 HD2 HIS A 23 -5.728 -6.330 -3.422 1.00 0.85 H new ATOM 0 HE1 HIS A 23 -4.281 -9.926 -1.915 1.00 0.91 H new ATOM 362 N ASN A 24 -8.642 -7.641 -7.101 1.00 0.67 N ATOM 363 CA ASN A 24 -9.654 -7.114 -8.063 1.00 0.83 C ATOM 364 C ASN A 24 -10.902 -6.633 -7.314 1.00 0.70 C ATOM 365 O ASN A 24 -11.994 -7.107 -7.559 1.00 1.07 O ATOM 366 CB ASN A 24 -10.043 -8.225 -9.037 1.00 1.18 C ATOM 367 CG ASN A 24 -10.706 -7.609 -10.270 1.00 1.94 C ATOM 368 OD1 ASN A 24 -11.795 -7.983 -10.656 1.00 2.09 O ATOM 369 ND2 ASN A 24 -10.082 -6.662 -10.916 1.00 2.91 N ATOM 0 H ASN A 24 -7.735 -7.174 -7.120 1.00 0.67 H new ATOM 0 HA ASN A 24 -9.225 -6.273 -8.607 1.00 0.83 H new ATOM 0 HB2 ASN A 24 -9.160 -8.792 -9.330 1.00 1.18 H new ATOM 0 HB3 ASN A 24 -10.726 -8.925 -8.554 1.00 1.18 H new ATOM 0 HD21 ASN A 24 -10.509 -6.240 -11.740 1.00 2.91 H new ATOM 0 HD22 ASN A 24 -9.167 -6.344 -10.596 1.00 2.91 H new ATOM 376 N LEU A 25 -10.708 -5.699 -6.417 1.00 0.41 N ATOM 377 CA LEU A 25 -11.870 -5.166 -5.637 1.00 0.55 C ATOM 378 C LEU A 25 -12.222 -3.754 -6.116 1.00 0.61 C ATOM 379 O LEU A 25 -11.444 -3.115 -6.796 1.00 0.72 O ATOM 380 CB LEU A 25 -11.497 -5.125 -4.156 1.00 0.78 C ATOM 381 CG LEU A 25 -11.878 -6.458 -3.506 1.00 1.00 C ATOM 382 CD1 LEU A 25 -11.002 -6.687 -2.274 1.00 1.13 C ATOM 383 CD2 LEU A 25 -13.347 -6.408 -3.078 1.00 1.21 C ATOM 0 H LEU A 25 -9.804 -5.284 -6.191 1.00 0.41 H new ATOM 0 HA LEU A 25 -12.734 -5.814 -5.786 1.00 0.55 H new ATOM 0 HB2 LEU A 25 -10.428 -4.943 -4.042 1.00 0.78 H new ATOM 0 HB3 LEU A 25 -12.015 -4.304 -3.661 1.00 0.78 H new ATOM 0 HG LEU A 25 -11.730 -7.270 -4.218 1.00 1.00 H new ATOM 0 HD11 LEU A 25 -11.270 -7.635 -1.808 1.00 1.13 H new ATOM 0 HD12 LEU A 25 -9.954 -6.713 -2.572 1.00 1.13 H new ATOM 0 HD13 LEU A 25 -11.157 -5.876 -1.562 1.00 1.13 H new ATOM 0 HD21 LEU A 25 -13.623 -7.355 -2.614 1.00 1.21 H new ATOM 0 HD22 LEU A 25 -13.490 -5.598 -2.362 1.00 1.21 H new ATOM 0 HD23 LEU A 25 -13.975 -6.235 -3.952 1.00 1.21 H new ATOM 395 N ASP A 26 -13.390 -3.298 -5.749 1.00 0.63 N ATOM 396 CA ASP A 26 -13.812 -1.930 -6.176 1.00 0.75 C ATOM 397 C ASP A 26 -13.535 -0.918 -5.060 1.00 0.73 C ATOM 398 O ASP A 26 -14.223 -0.892 -4.057 1.00 0.77 O ATOM 399 CB ASP A 26 -15.306 -1.944 -6.492 1.00 0.82 C ATOM 400 CG ASP A 26 -15.534 -1.353 -7.886 1.00 1.43 C ATOM 401 OD1 ASP A 26 -14.938 -1.889 -8.805 1.00 1.33 O ATOM 402 OD2 ASP A 26 -16.290 -0.398 -7.951 1.00 2.58 O ATOM 0 H ASP A 26 -14.065 -3.807 -5.178 1.00 0.63 H new ATOM 0 HA ASP A 26 -13.247 -1.640 -7.062 1.00 0.75 H new ATOM 0 HB2 ASP A 26 -15.689 -2.964 -6.450 1.00 0.82 H new ATOM 0 HB3 ASP A 26 -15.853 -1.367 -5.746 1.00 0.82 H new ATOM 407 N ALA A 27 -12.533 -0.107 -5.257 1.00 0.71 N ATOM 408 CA ALA A 27 -12.197 0.910 -4.218 1.00 0.72 C ATOM 409 C ALA A 27 -13.357 1.896 -4.045 1.00 0.75 C ATOM 410 O ALA A 27 -13.319 2.759 -3.190 1.00 0.63 O ATOM 411 CB ALA A 27 -10.942 1.667 -4.647 1.00 0.72 C ATOM 0 H ALA A 27 -11.936 -0.103 -6.084 1.00 0.71 H new ATOM 0 HA ALA A 27 -12.021 0.407 -3.267 1.00 0.72 H new ATOM 0 HB1 ALA A 27 -10.691 2.412 -3.892 1.00 0.72 H new ATOM 0 HB2 ALA A 27 -10.114 0.967 -4.755 1.00 0.72 H new ATOM 0 HB3 ALA A 27 -11.124 2.163 -5.600 1.00 0.72 H new ATOM 417 N SER A 28 -14.364 1.748 -4.862 1.00 0.95 N ATOM 418 CA SER A 28 -15.535 2.669 -4.755 1.00 0.99 C ATOM 419 C SER A 28 -16.115 2.617 -3.339 1.00 1.02 C ATOM 420 O SER A 28 -16.389 3.636 -2.738 1.00 1.08 O ATOM 421 CB SER A 28 -16.603 2.240 -5.760 1.00 1.23 C ATOM 422 OG SER A 28 -17.125 3.464 -6.254 1.00 1.94 O ATOM 0 H SER A 28 -14.429 1.038 -5.592 1.00 0.95 H new ATOM 0 HA SER A 28 -15.213 3.688 -4.969 1.00 0.99 H new ATOM 0 HB2 SER A 28 -16.177 1.636 -6.561 1.00 1.23 H new ATOM 0 HB3 SER A 28 -17.378 1.639 -5.285 1.00 1.23 H new ATOM 0 HG SER A 28 -17.824 3.278 -6.915 1.00 1.94 H new ATOM 428 N ALA A 29 -16.290 1.425 -2.837 1.00 1.13 N ATOM 429 CA ALA A 29 -16.849 1.285 -1.461 1.00 1.17 C ATOM 430 C ALA A 29 -15.796 1.682 -0.424 1.00 0.94 C ATOM 431 O ALA A 29 -16.117 1.968 0.712 1.00 0.99 O ATOM 432 CB ALA A 29 -17.264 -0.167 -1.235 1.00 1.35 C ATOM 0 H ALA A 29 -16.073 0.550 -3.314 1.00 1.13 H new ATOM 0 HA ALA A 29 -17.715 1.939 -1.355 1.00 1.17 H new ATOM 0 HB1 ALA A 29 -17.674 -0.276 -0.231 1.00 1.35 H new ATOM 0 HB2 ALA A 29 -18.020 -0.447 -1.968 1.00 1.35 H new ATOM 0 HB3 ALA A 29 -16.395 -0.815 -1.345 1.00 1.35 H new ATOM 438 N ILE A 30 -14.559 1.691 -0.839 1.00 0.73 N ATOM 439 CA ILE A 30 -13.471 2.066 0.113 1.00 0.50 C ATOM 440 C ILE A 30 -13.146 3.559 -0.022 1.00 0.35 C ATOM 441 O ILE A 30 -12.442 3.965 -0.926 1.00 0.69 O ATOM 442 CB ILE A 30 -12.218 1.237 -0.208 1.00 0.39 C ATOM 443 CG1 ILE A 30 -12.597 -0.255 -0.297 1.00 0.65 C ATOM 444 CG2 ILE A 30 -11.155 1.450 0.889 1.00 0.16 C ATOM 445 CD1 ILE A 30 -13.349 -0.684 0.971 1.00 0.77 C ATOM 0 H ILE A 30 -14.255 1.458 -1.784 1.00 0.73 H new ATOM 0 HA ILE A 30 -13.798 1.866 1.134 1.00 0.50 H new ATOM 0 HB ILE A 30 -11.805 1.558 -1.164 1.00 0.39 H new ATOM 0 HG12 ILE A 30 -13.219 -0.429 -1.175 1.00 0.65 H new ATOM 0 HG13 ILE A 30 -11.699 -0.860 -0.419 1.00 0.65 H new ATOM 0 HG21 ILE A 30 -10.269 0.860 0.656 1.00 0.16 H new ATOM 0 HG22 ILE A 30 -10.886 2.505 0.935 1.00 0.16 H new ATOM 0 HG23 ILE A 30 -11.558 1.136 1.852 1.00 0.16 H new ATOM 0 HD11 ILE A 30 -13.612 -1.739 0.898 1.00 0.77 H new ATOM 0 HD12 ILE A 30 -12.712 -0.528 1.842 1.00 0.77 H new ATOM 0 HD13 ILE A 30 -14.257 -0.090 1.074 1.00 0.77 H new ATOM 457 N LYS A 31 -13.665 4.344 0.881 1.00 0.64 N ATOM 458 CA LYS A 31 -13.397 5.811 0.819 1.00 0.54 C ATOM 459 C LYS A 31 -11.910 6.089 1.057 1.00 0.41 C ATOM 460 O LYS A 31 -11.464 6.173 2.184 1.00 1.03 O ATOM 461 CB LYS A 31 -14.228 6.515 1.890 1.00 0.78 C ATOM 462 CG LYS A 31 -15.645 6.737 1.359 1.00 1.58 C ATOM 463 CD LYS A 31 -16.585 7.015 2.534 1.00 1.54 C ATOM 464 CE LYS A 31 -16.060 8.216 3.322 1.00 1.98 C ATOM 465 NZ LYS A 31 -15.622 9.297 2.395 1.00 3.00 N ATOM 0 H LYS A 31 -14.258 4.039 1.653 1.00 0.64 H new ATOM 0 HA LYS A 31 -13.669 6.185 -0.168 1.00 0.54 H new ATOM 0 HB2 LYS A 31 -14.257 5.914 2.799 1.00 0.78 H new ATOM 0 HB3 LYS A 31 -13.771 7.469 2.153 1.00 0.78 H new ATOM 0 HG2 LYS A 31 -15.658 7.575 0.662 1.00 1.58 H new ATOM 0 HG3 LYS A 31 -15.982 5.859 0.808 1.00 1.58 H new ATOM 0 HD2 LYS A 31 -17.593 7.216 2.170 1.00 1.54 H new ATOM 0 HD3 LYS A 31 -16.648 6.140 3.180 1.00 1.54 H new ATOM 0 HE2 LYS A 31 -16.839 8.591 3.986 1.00 1.98 H new ATOM 0 HE3 LYS A 31 -15.225 7.908 3.952 1.00 1.98 H new ATOM 0 HZ1 LYS A 31 -15.690 10.216 2.877 1.00 3.00 H new ATOM 0 HZ2 LYS A 31 -14.637 9.129 2.106 1.00 3.00 H new ATOM 0 HZ3 LYS A 31 -16.233 9.302 1.554 1.00 3.00 H new ATOM 479 N GLY A 32 -11.174 6.224 -0.012 1.00 0.50 N ATOM 480 CA GLY A 32 -9.717 6.494 0.132 1.00 0.61 C ATOM 481 C GLY A 32 -9.481 7.933 0.594 1.00 0.69 C ATOM 482 O GLY A 32 -9.881 8.873 -0.065 1.00 0.95 O ATOM 0 H GLY A 32 -11.515 6.160 -0.971 1.00 0.50 H new ATOM 0 HA2 GLY A 32 -9.282 5.799 0.850 1.00 0.61 H new ATOM 0 HA3 GLY A 32 -9.214 6.325 -0.820 1.00 0.61 H new ATOM 486 N THR A 33 -8.836 8.076 1.719 1.00 0.64 N ATOM 487 CA THR A 33 -8.561 9.447 2.238 1.00 0.92 C ATOM 488 C THR A 33 -7.177 9.913 1.774 1.00 1.33 C ATOM 489 O THR A 33 -7.040 10.958 1.171 1.00 2.31 O ATOM 490 CB THR A 33 -8.606 9.422 3.768 1.00 1.03 C ATOM 491 OG1 THR A 33 -7.956 8.208 4.132 1.00 0.93 O ATOM 492 CG2 THR A 33 -10.038 9.285 4.283 1.00 0.94 C ATOM 0 H THR A 33 -8.490 7.311 2.298 1.00 0.64 H new ATOM 0 HA THR A 33 -9.314 10.137 1.857 1.00 0.92 H new ATOM 0 HB THR A 33 -8.162 10.333 4.168 1.00 1.03 H new ATOM 0 HG1 THR A 33 -8.625 7.501 4.249 1.00 0.93 H new ATOM 0 HG21 THR A 33 -10.033 9.271 5.373 1.00 0.94 H new ATOM 0 HG22 THR A 33 -10.632 10.129 3.934 1.00 0.94 H new ATOM 0 HG23 THR A 33 -10.472 8.357 3.910 1.00 0.94 H new ATOM 500 N GLY A 34 -6.180 9.122 2.066 1.00 1.02 N ATOM 501 CA GLY A 34 -4.800 9.499 1.650 1.00 1.29 C ATOM 502 C GLY A 34 -4.535 10.974 1.955 1.00 1.28 C ATOM 503 O GLY A 34 -5.254 11.593 2.715 1.00 1.34 O ATOM 0 H GLY A 34 -6.260 8.239 2.570 1.00 1.02 H new ATOM 0 HA2 GLY A 34 -4.073 8.877 2.172 1.00 1.29 H new ATOM 0 HA3 GLY A 34 -4.671 9.313 0.584 1.00 1.29 H new ATOM 507 N VAL A 35 -3.506 11.509 1.355 1.00 1.51 N ATOM 508 CA VAL A 35 -3.181 12.944 1.600 1.00 1.50 C ATOM 509 C VAL A 35 -4.435 13.806 1.423 1.00 0.63 C ATOM 510 O VAL A 35 -4.602 14.809 2.089 1.00 1.24 O ATOM 511 CB VAL A 35 -2.111 13.391 0.604 1.00 1.99 C ATOM 512 CG1 VAL A 35 -1.905 14.902 0.728 1.00 1.94 C ATOM 513 CG2 VAL A 35 -0.796 12.677 0.924 1.00 2.95 C ATOM 0 H VAL A 35 -2.882 11.021 0.712 1.00 1.51 H new ATOM 0 HA VAL A 35 -2.813 13.061 2.619 1.00 1.50 H new ATOM 0 HB VAL A 35 -2.427 13.145 -0.410 1.00 1.99 H new ATOM 0 HG11 VAL A 35 -1.142 15.225 0.019 1.00 1.94 H new ATOM 0 HG12 VAL A 35 -2.842 15.416 0.512 1.00 1.94 H new ATOM 0 HG13 VAL A 35 -1.584 15.143 1.741 1.00 1.94 H new ATOM 0 HG21 VAL A 35 -0.029 12.992 0.216 1.00 2.95 H new ATOM 0 HG22 VAL A 35 -0.482 12.930 1.936 1.00 2.95 H new ATOM 0 HG23 VAL A 35 -0.939 11.599 0.847 1.00 2.95 H new ATOM 523 N GLY A 36 -5.290 13.394 0.527 1.00 1.07 N ATOM 524 CA GLY A 36 -6.538 14.174 0.292 1.00 0.80 C ATOM 525 C GLY A 36 -7.387 13.507 -0.790 1.00 0.43 C ATOM 526 O GLY A 36 -7.283 13.837 -1.956 1.00 0.76 O ATOM 0 H GLY A 36 -5.180 12.559 -0.048 1.00 1.07 H new ATOM 0 HA2 GLY A 36 -7.109 14.247 1.218 1.00 0.80 H new ATOM 0 HA3 GLY A 36 -6.288 15.191 -0.009 1.00 0.80 H new ATOM 530 N GLY A 37 -8.210 12.581 -0.383 1.00 0.75 N ATOM 531 CA GLY A 37 -9.074 11.883 -1.375 1.00 0.79 C ATOM 532 C GLY A 37 -8.228 10.995 -2.290 1.00 0.77 C ATOM 533 O GLY A 37 -8.361 11.040 -3.498 1.00 1.13 O ATOM 0 H GLY A 37 -8.321 12.279 0.585 1.00 0.75 H new ATOM 0 HA2 GLY A 37 -9.817 11.278 -0.857 1.00 0.79 H new ATOM 0 HA3 GLY A 37 -9.619 12.615 -1.971 1.00 0.79 H new ATOM 537 N ARG A 38 -7.373 10.207 -1.694 1.00 0.97 N ATOM 538 CA ARG A 38 -6.507 9.304 -2.510 1.00 0.89 C ATOM 539 C ARG A 38 -6.382 7.935 -1.831 1.00 0.69 C ATOM 540 O ARG A 38 -6.116 7.847 -0.648 1.00 0.55 O ATOM 541 CB ARG A 38 -5.119 9.933 -2.650 1.00 0.89 C ATOM 542 CG ARG A 38 -4.288 9.103 -3.632 1.00 1.84 C ATOM 543 CD ARG A 38 -3.997 9.941 -4.879 1.00 2.51 C ATOM 544 NE ARG A 38 -3.220 9.114 -5.846 1.00 3.46 N ATOM 545 CZ ARG A 38 -3.762 8.786 -6.988 1.00 4.71 C ATOM 546 NH1 ARG A 38 -3.860 9.691 -7.921 1.00 5.19 N ATOM 547 NH2 ARG A 38 -4.185 7.563 -7.156 1.00 5.69 N ATOM 0 H ARG A 38 -7.237 10.149 -0.685 1.00 0.97 H new ATOM 0 HA ARG A 38 -6.955 9.169 -3.494 1.00 0.89 H new ATOM 0 HB2 ARG A 38 -5.206 10.960 -3.006 1.00 0.89 H new ATOM 0 HB3 ARG A 38 -4.625 9.973 -1.679 1.00 0.89 H new ATOM 0 HG2 ARG A 38 -3.355 8.790 -3.163 1.00 1.84 H new ATOM 0 HG3 ARG A 38 -4.826 8.196 -3.906 1.00 1.84 H new ATOM 0 HD2 ARG A 38 -4.929 10.276 -5.334 1.00 2.51 H new ATOM 0 HD3 ARG A 38 -3.434 10.835 -4.610 1.00 2.51 H new ATOM 0 HE ARG A 38 -2.274 8.807 -5.618 1.00 3.46 H new ATOM 0 HH11 ARG A 38 -3.516 10.636 -7.753 1.00 5.19 H new ATOM 0 HH12 ARG A 38 -4.280 9.454 -8.820 1.00 5.19 H new ATOM 0 HH21 ARG A 38 -4.090 6.882 -6.402 1.00 5.69 H new ATOM 0 HH22 ARG A 38 -4.611 7.288 -8.041 1.00 5.69 H new ATOM 561 N LEU A 39 -6.579 6.898 -2.596 1.00 0.79 N ATOM 562 CA LEU A 39 -6.475 5.526 -2.017 1.00 0.67 C ATOM 563 C LEU A 39 -5.018 5.211 -1.663 1.00 0.55 C ATOM 564 O LEU A 39 -4.104 5.659 -2.327 1.00 0.38 O ATOM 565 CB LEU A 39 -6.984 4.512 -3.042 1.00 0.76 C ATOM 566 CG LEU A 39 -7.265 3.183 -2.340 1.00 0.69 C ATOM 567 CD1 LEU A 39 -8.736 3.132 -1.922 1.00 1.09 C ATOM 568 CD2 LEU A 39 -6.978 2.032 -3.306 1.00 1.02 C ATOM 0 H LEU A 39 -6.806 6.938 -3.590 1.00 0.79 H new ATOM 0 HA LEU A 39 -7.077 5.471 -1.110 1.00 0.67 H new ATOM 0 HB2 LEU A 39 -7.891 4.884 -3.519 1.00 0.76 H new ATOM 0 HB3 LEU A 39 -6.244 4.371 -3.830 1.00 0.76 H new ATOM 0 HG LEU A 39 -6.629 3.093 -1.459 1.00 0.69 H new ATOM 0 HD11 LEU A 39 -8.939 2.185 -1.421 1.00 1.09 H new ATOM 0 HD12 LEU A 39 -8.950 3.956 -1.241 1.00 1.09 H new ATOM 0 HD13 LEU A 39 -9.369 3.218 -2.806 1.00 1.09 H new ATOM 0 HD21 LEU A 39 -7.177 1.082 -2.810 1.00 1.02 H new ATOM 0 HD22 LEU A 39 -7.619 2.124 -4.183 1.00 1.02 H new ATOM 0 HD23 LEU A 39 -5.933 2.068 -3.615 1.00 1.02 H new ATOM 580 N THR A 40 -4.835 4.445 -0.620 1.00 0.94 N ATOM 581 CA THR A 40 -3.447 4.083 -0.202 1.00 0.91 C ATOM 582 C THR A 40 -3.392 2.617 0.231 1.00 0.81 C ATOM 583 O THR A 40 -4.210 1.815 -0.176 1.00 0.96 O ATOM 584 CB THR A 40 -3.026 4.978 0.967 1.00 0.91 C ATOM 585 OG1 THR A 40 -3.869 4.586 2.046 1.00 0.77 O ATOM 586 CG2 THR A 40 -3.364 6.443 0.702 1.00 1.03 C ATOM 0 H THR A 40 -5.580 4.056 -0.042 1.00 0.94 H new ATOM 0 HA THR A 40 -2.769 4.227 -1.043 1.00 0.91 H new ATOM 0 HB THR A 40 -1.955 4.880 1.144 1.00 0.91 H new ATOM 0 HG1 THR A 40 -4.151 5.380 2.546 1.00 0.77 H new ATOM 0 HG21 THR A 40 -3.051 7.048 1.553 1.00 1.03 H new ATOM 0 HG22 THR A 40 -2.843 6.780 -0.194 1.00 1.03 H new ATOM 0 HG23 THR A 40 -4.439 6.548 0.558 1.00 1.03 H new ATOM 594 N ARG A 41 -2.429 2.294 1.049 1.00 0.62 N ATOM 595 CA ARG A 41 -2.307 0.883 1.517 1.00 0.62 C ATOM 596 C ARG A 41 -3.154 0.663 2.774 1.00 0.48 C ATOM 597 O ARG A 41 -3.756 -0.377 2.945 1.00 0.44 O ATOM 598 CB ARG A 41 -0.843 0.587 1.832 1.00 0.58 C ATOM 599 CG ARG A 41 -0.729 -0.841 2.370 1.00 0.94 C ATOM 600 CD ARG A 41 0.739 -1.269 2.346 1.00 1.05 C ATOM 601 NE ARG A 41 0.988 -2.071 1.117 1.00 1.45 N ATOM 602 CZ ARG A 41 1.986 -2.911 1.092 1.00 2.15 C ATOM 603 NH1 ARG A 41 2.950 -2.770 1.959 1.00 2.05 N ATOM 604 NH2 ARG A 41 1.984 -3.864 0.201 1.00 3.24 N ATOM 0 H ARG A 41 -1.727 2.939 1.412 1.00 0.62 H new ATOM 0 HA ARG A 41 -2.663 0.214 0.733 1.00 0.62 H new ATOM 0 HB2 ARG A 41 -0.234 0.701 0.935 1.00 0.58 H new ATOM 0 HB3 ARG A 41 -0.465 1.298 2.567 1.00 0.58 H new ATOM 0 HG2 ARG A 41 -1.119 -0.892 3.387 1.00 0.94 H new ATOM 0 HG3 ARG A 41 -1.329 -1.520 1.764 1.00 0.94 H new ATOM 0 HD2 ARG A 41 1.387 -0.393 2.362 1.00 1.05 H new ATOM 0 HD3 ARG A 41 0.975 -1.856 3.233 1.00 1.05 H new ATOM 0 HE ARG A 41 0.384 -1.965 0.302 1.00 1.45 H new ATOM 0 HH11 ARG A 41 2.915 -2.013 2.641 1.00 2.05 H new ATOM 0 HH12 ARG A 41 3.738 -3.417 1.955 1.00 2.05 H new ATOM 0 HH21 ARG A 41 1.211 -3.943 -0.460 1.00 3.24 H new ATOM 0 HH22 ARG A 41 2.755 -4.531 0.165 1.00 3.24 H new ATOM 618 N GLU A 42 -3.181 1.651 3.627 1.00 0.44 N ATOM 619 CA GLU A 42 -3.981 1.515 4.874 1.00 0.35 C ATOM 620 C GLU A 42 -5.465 1.731 4.568 1.00 0.45 C ATOM 621 O GLU A 42 -6.281 1.822 5.465 1.00 0.46 O ATOM 622 CB GLU A 42 -3.512 2.553 5.897 1.00 0.35 C ATOM 623 CG GLU A 42 -2.761 3.684 5.185 1.00 1.80 C ATOM 624 CD GLU A 42 -1.350 3.212 4.827 1.00 2.70 C ATOM 625 OE1 GLU A 42 -1.127 2.021 4.962 1.00 3.00 O ATOM 626 OE2 GLU A 42 -0.575 4.071 4.439 1.00 3.65 O ATOM 0 H GLU A 42 -2.689 2.537 3.515 1.00 0.44 H new ATOM 0 HA GLU A 42 -3.843 0.513 5.281 1.00 0.35 H new ATOM 0 HB2 GLU A 42 -4.368 2.957 6.437 1.00 0.35 H new ATOM 0 HB3 GLU A 42 -2.863 2.082 6.635 1.00 0.35 H new ATOM 0 HG2 GLU A 42 -3.297 3.980 4.283 1.00 1.80 H new ATOM 0 HG3 GLU A 42 -2.710 4.563 5.828 1.00 1.80 H new ATOM 633 N ASP A 43 -5.783 1.809 3.305 1.00 0.64 N ATOM 634 CA ASP A 43 -7.209 2.017 2.918 1.00 0.81 C ATOM 635 C ASP A 43 -7.873 0.671 2.612 1.00 0.49 C ATOM 636 O ASP A 43 -8.887 0.331 3.190 1.00 0.39 O ATOM 637 CB ASP A 43 -7.268 2.907 1.676 1.00 1.19 C ATOM 638 CG ASP A 43 -6.777 4.311 2.037 1.00 1.64 C ATOM 639 OD1 ASP A 43 -6.191 4.423 3.101 1.00 1.85 O ATOM 640 OD2 ASP A 43 -7.014 5.192 1.226 1.00 2.37 O ATOM 0 H ASP A 43 -5.124 1.739 2.529 1.00 0.64 H new ATOM 0 HA ASP A 43 -7.739 2.495 3.742 1.00 0.81 H new ATOM 0 HB2 ASP A 43 -6.650 2.486 0.883 1.00 1.19 H new ATOM 0 HB3 ASP A 43 -8.288 2.953 1.295 1.00 1.19 H new ATOM 645 N VAL A 44 -7.286 -0.069 1.711 1.00 0.47 N ATOM 646 CA VAL A 44 -7.871 -1.396 1.360 1.00 0.29 C ATOM 647 C VAL A 44 -7.624 -2.396 2.492 1.00 0.24 C ATOM 648 O VAL A 44 -8.455 -3.236 2.775 1.00 0.61 O ATOM 649 CB VAL A 44 -7.220 -1.908 0.076 1.00 0.57 C ATOM 650 CG1 VAL A 44 -8.122 -2.970 -0.555 1.00 0.69 C ATOM 651 CG2 VAL A 44 -7.051 -0.744 -0.903 1.00 0.64 C ATOM 0 H VAL A 44 -6.436 0.183 1.207 1.00 0.47 H new ATOM 0 HA VAL A 44 -8.945 -1.287 1.212 1.00 0.29 H new ATOM 0 HB VAL A 44 -6.246 -2.340 0.304 1.00 0.57 H new ATOM 0 HG11 VAL A 44 -7.663 -3.339 -1.472 1.00 0.69 H new ATOM 0 HG12 VAL A 44 -8.254 -3.797 0.143 1.00 0.69 H new ATOM 0 HG13 VAL A 44 -9.093 -2.532 -0.786 1.00 0.69 H new ATOM 0 HG21 VAL A 44 -6.587 -1.105 -1.821 1.00 0.64 H new ATOM 0 HG22 VAL A 44 -8.027 -0.318 -1.134 1.00 0.64 H new ATOM 0 HG23 VAL A 44 -6.418 0.021 -0.453 1.00 0.64 H new ATOM 661 N GLU A 45 -6.482 -2.285 3.117 1.00 0.20 N ATOM 662 CA GLU A 45 -6.168 -3.222 4.235 1.00 0.17 C ATOM 663 C GLU A 45 -7.368 -3.334 5.179 1.00 0.39 C ATOM 664 O GLU A 45 -7.549 -4.335 5.844 1.00 0.70 O ATOM 665 CB GLU A 45 -4.960 -2.694 5.007 1.00 0.13 C ATOM 666 CG GLU A 45 -4.735 -3.565 6.244 1.00 0.85 C ATOM 667 CD GLU A 45 -3.341 -3.289 6.812 1.00 0.65 C ATOM 668 OE1 GLU A 45 -2.397 -3.629 6.117 1.00 1.14 O ATOM 669 OE2 GLU A 45 -3.298 -2.755 7.907 1.00 1.52 O ATOM 0 H GLU A 45 -5.761 -1.595 2.906 1.00 0.20 H new ATOM 0 HA GLU A 45 -5.945 -4.208 3.827 1.00 0.17 H new ATOM 0 HB2 GLU A 45 -4.074 -2.706 4.372 1.00 0.13 H new ATOM 0 HB3 GLU A 45 -5.126 -1.658 5.302 1.00 0.13 H new ATOM 0 HG2 GLU A 45 -5.495 -3.352 6.996 1.00 0.85 H new ATOM 0 HG3 GLU A 45 -4.832 -4.619 5.983 1.00 0.85 H new ATOM 676 N LYS A 46 -8.165 -2.300 5.217 1.00 0.70 N ATOM 677 CA LYS A 46 -9.361 -2.328 6.108 1.00 0.92 C ATOM 678 C LYS A 46 -10.511 -3.066 5.416 1.00 0.79 C ATOM 679 O LYS A 46 -11.664 -2.875 5.749 1.00 1.22 O ATOM 680 CB LYS A 46 -9.787 -0.891 6.416 1.00 1.22 C ATOM 681 CG LYS A 46 -10.422 -0.835 7.810 1.00 1.46 C ATOM 682 CD LYS A 46 -9.326 -0.602 8.854 1.00 0.16 C ATOM 683 CE LYS A 46 -9.961 -0.553 10.246 1.00 0.83 C ATOM 684 NZ LYS A 46 -9.021 0.059 11.226 1.00 1.41 N ATOM 0 H LYS A 46 -8.042 -1.445 4.675 1.00 0.70 H new ATOM 0 HA LYS A 46 -9.113 -2.848 7.033 1.00 0.92 H new ATOM 0 HB2 LYS A 46 -8.924 -0.227 6.371 1.00 1.22 H new ATOM 0 HB3 LYS A 46 -10.497 -0.542 5.667 1.00 1.22 H new ATOM 0 HG2 LYS A 46 -11.160 -0.034 7.855 1.00 1.46 H new ATOM 0 HG3 LYS A 46 -10.949 -1.766 8.020 1.00 1.46 H new ATOM 0 HD2 LYS A 46 -8.586 -1.401 8.806 1.00 0.16 H new ATOM 0 HD3 LYS A 46 -8.802 0.331 8.647 1.00 0.16 H new ATOM 0 HE2 LYS A 46 -10.885 0.024 10.211 1.00 0.83 H new ATOM 0 HE3 LYS A 46 -10.226 -1.560 10.567 1.00 0.83 H new ATOM 0 HZ1 LYS A 46 -9.467 0.085 12.165 1.00 1.41 H new ATOM 0 HZ2 LYS A 46 -8.150 -0.507 11.272 1.00 1.41 H new ATOM 0 HZ3 LYS A 46 -8.789 1.027 10.926 1.00 1.41 H new ATOM 698 N HIS A 47 -10.168 -3.893 4.464 1.00 0.33 N ATOM 699 CA HIS A 47 -11.223 -4.655 3.733 1.00 0.36 C ATOM 700 C HIS A 47 -10.746 -6.084 3.459 1.00 0.26 C ATOM 701 O HIS A 47 -11.489 -7.032 3.624 1.00 0.47 O ATOM 702 CB HIS A 47 -11.516 -3.953 2.407 1.00 0.54 C ATOM 703 CG HIS A 47 -12.957 -4.246 1.986 1.00 0.64 C ATOM 704 ND1 HIS A 47 -13.976 -3.746 2.519 1.00 0.64 N ATOM 705 CD2 HIS A 47 -13.435 -5.071 0.987 1.00 0.80 C ATOM 706 CE1 HIS A 47 -15.039 -4.166 1.965 1.00 0.80 C ATOM 707 NE2 HIS A 47 -14.791 -5.019 0.973 1.00 0.89 N ATOM 0 H HIS A 47 -9.210 -4.073 4.162 1.00 0.33 H new ATOM 0 HA HIS A 47 -12.127 -4.695 4.341 1.00 0.36 H new ATOM 0 HB2 HIS A 47 -11.367 -2.878 2.511 1.00 0.54 H new ATOM 0 HB3 HIS A 47 -10.824 -4.298 1.639 1.00 0.54 H new ATOM 0 HD2 HIS A 47 -12.825 -5.664 0.321 1.00 0.80 H new ATOM 0 HE1 HIS A 47 -16.032 -3.865 2.265 1.00 0.80 H new ATOM 0 HE2 HIS A 47 -15.448 -5.506 0.363 1.00 0.89 H new ATOM 715 N LEU A 48 -9.515 -6.210 3.043 1.00 0.39 N ATOM 716 CA LEU A 48 -8.974 -7.571 2.754 1.00 0.38 C ATOM 717 C LEU A 48 -9.301 -8.522 3.909 1.00 0.37 C ATOM 718 O LEU A 48 -9.621 -8.092 4.999 1.00 0.85 O ATOM 719 CB LEU A 48 -7.458 -7.480 2.580 1.00 0.34 C ATOM 720 CG LEU A 48 -7.141 -7.080 1.137 1.00 0.43 C ATOM 721 CD1 LEU A 48 -5.830 -6.290 1.111 1.00 0.54 C ATOM 722 CD2 LEU A 48 -6.985 -8.341 0.285 1.00 0.67 C ATOM 0 H LEU A 48 -8.865 -5.438 2.892 1.00 0.39 H new ATOM 0 HA LEU A 48 -9.429 -7.954 1.841 1.00 0.38 H new ATOM 0 HB2 LEU A 48 -7.044 -6.747 3.273 1.00 0.34 H new ATOM 0 HB3 LEU A 48 -6.995 -8.438 2.815 1.00 0.34 H new ATOM 0 HG LEU A 48 -7.950 -6.467 0.740 1.00 0.43 H new ATOM 0 HD11 LEU A 48 -5.599 -6.002 0.085 1.00 0.54 H new ATOM 0 HD12 LEU A 48 -5.932 -5.395 1.725 1.00 0.54 H new ATOM 0 HD13 LEU A 48 -5.024 -6.909 1.504 1.00 0.54 H new ATOM 0 HD21 LEU A 48 -6.759 -8.060 -0.744 1.00 0.67 H new ATOM 0 HD22 LEU A 48 -6.172 -8.950 0.681 1.00 0.67 H new ATOM 0 HD23 LEU A 48 -7.912 -8.913 0.309 1.00 0.67 H new