USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=5 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 42:sc= 0.779 USER MOD Single : A 23 HIS : no HD1:sc= -0.011 X(o=-0.011,f=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.067) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.0336) USER MOD Single : A 33 THR OG1 : rot -80:sc= 1.25 USER MOD Single : A 40 THR OG1 : rot -46:sc= 1.21 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HD1:sc= -0.116 X(o=-0.12,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 3.205 3.044 -3.462 1.00 2.79 N ATOM 181 CA SER A 13 4.206 1.955 -3.646 1.00 2.34 C ATOM 182 C SER A 13 3.998 1.276 -5.029 1.00 1.80 C ATOM 183 O SER A 13 2.881 1.183 -5.499 1.00 1.68 O ATOM 184 CB SER A 13 4.016 0.918 -2.538 1.00 2.16 C ATOM 185 OG SER A 13 3.289 1.612 -1.535 1.00 3.50 O ATOM 0 HA SER A 13 5.212 2.371 -3.601 1.00 2.34 H new ATOM 0 HB2 SER A 13 3.468 0.047 -2.897 1.00 2.16 H new ATOM 0 HB3 SER A 13 4.973 0.559 -2.160 1.00 2.16 H new ATOM 0 HG SER A 13 2.596 2.163 -1.955 1.00 3.50 H new ATOM 191 N PRO A 14 5.079 0.812 -5.662 1.00 1.55 N ATOM 192 CA PRO A 14 4.964 0.146 -6.969 1.00 1.08 C ATOM 193 C PRO A 14 4.123 -1.133 -6.857 1.00 0.61 C ATOM 194 O PRO A 14 3.293 -1.412 -7.700 1.00 0.43 O ATOM 195 CB PRO A 14 6.401 -0.211 -7.370 1.00 0.97 C ATOM 196 CG PRO A 14 7.322 0.161 -6.172 1.00 1.40 C ATOM 197 CD PRO A 14 6.459 0.916 -5.147 1.00 1.82 C ATOM 0 HA PRO A 14 4.475 0.788 -7.702 1.00 1.08 H new ATOM 0 HB2 PRO A 14 6.483 -1.273 -7.602 1.00 0.97 H new ATOM 0 HB3 PRO A 14 6.697 0.335 -8.266 1.00 0.97 H new ATOM 0 HG2 PRO A 14 7.752 -0.735 -5.726 1.00 1.40 H new ATOM 0 HG3 PRO A 14 8.154 0.782 -6.505 1.00 1.40 H new ATOM 0 HD2 PRO A 14 6.545 0.472 -4.155 1.00 1.82 H new ATOM 0 HD3 PRO A 14 6.770 1.957 -5.059 1.00 1.82 H new ATOM 205 N ALA A 15 4.358 -1.880 -5.813 1.00 0.72 N ATOM 206 CA ALA A 15 3.597 -3.151 -5.627 1.00 0.75 C ATOM 207 C ALA A 15 2.113 -2.863 -5.370 1.00 0.50 C ATOM 208 O ALA A 15 1.332 -3.769 -5.162 1.00 0.83 O ATOM 209 CB ALA A 15 4.179 -3.910 -4.437 1.00 1.27 C ATOM 0 H ALA A 15 5.039 -1.668 -5.084 1.00 0.72 H new ATOM 0 HA ALA A 15 3.682 -3.749 -6.534 1.00 0.75 H new ATOM 0 HB1 ALA A 15 3.629 -4.840 -4.294 1.00 1.27 H new ATOM 0 HB2 ALA A 15 5.228 -4.135 -4.627 1.00 1.27 H new ATOM 0 HB3 ALA A 15 4.096 -3.298 -3.539 1.00 1.27 H new ATOM 215 N ILE A 16 1.753 -1.609 -5.391 1.00 0.53 N ATOM 216 CA ILE A 16 0.322 -1.260 -5.149 1.00 0.61 C ATOM 217 C ILE A 16 -0.517 -1.587 -6.389 1.00 0.79 C ATOM 218 O ILE A 16 -1.715 -1.774 -6.300 1.00 0.96 O ATOM 219 CB ILE A 16 0.211 0.232 -4.835 1.00 0.96 C ATOM 220 CG1 ILE A 16 -1.125 0.496 -4.132 1.00 1.02 C ATOM 221 CG2 ILE A 16 0.264 1.029 -6.139 1.00 1.25 C ATOM 222 CD1 ILE A 16 -1.242 1.988 -3.820 1.00 1.41 C ATOM 0 H ILE A 16 2.376 -0.820 -5.562 1.00 0.53 H new ATOM 0 HA ILE A 16 -0.051 -1.842 -4.306 1.00 0.61 H new ATOM 0 HB ILE A 16 1.035 0.536 -4.189 1.00 0.96 H new ATOM 0 HG12 ILE A 16 -1.953 0.179 -4.767 1.00 1.02 H new ATOM 0 HG13 ILE A 16 -1.187 -0.086 -3.213 1.00 1.02 H new ATOM 0 HG21 ILE A 16 0.185 2.093 -5.918 1.00 1.25 H new ATOM 0 HG22 ILE A 16 1.208 0.833 -6.647 1.00 1.25 H new ATOM 0 HG23 ILE A 16 -0.563 0.730 -6.782 1.00 1.25 H new ATOM 0 HD11 ILE A 16 -2.191 2.182 -3.320 1.00 1.41 H new ATOM 0 HD12 ILE A 16 -0.421 2.289 -3.170 1.00 1.41 H new ATOM 0 HD13 ILE A 16 -1.198 2.558 -4.748 1.00 1.41 H new ATOM 234 N ARG A 17 0.131 -1.649 -7.520 1.00 0.87 N ATOM 235 CA ARG A 17 -0.614 -1.965 -8.774 1.00 1.20 C ATOM 236 C ARG A 17 -0.872 -3.472 -8.868 1.00 1.27 C ATOM 237 O ARG A 17 -1.888 -3.899 -9.379 1.00 1.62 O ATOM 238 CB ARG A 17 0.214 -1.514 -9.977 1.00 1.33 C ATOM 239 CG ARG A 17 0.272 0.015 -10.003 1.00 1.45 C ATOM 240 CD ARG A 17 -0.528 0.528 -11.203 1.00 2.12 C ATOM 241 NE ARG A 17 -0.463 2.016 -11.229 1.00 1.74 N ATOM 242 CZ ARG A 17 -1.539 2.699 -11.512 1.00 2.55 C ATOM 243 NH1 ARG A 17 -2.323 2.273 -12.465 1.00 3.72 N ATOM 244 NH2 ARG A 17 -1.795 3.783 -10.833 1.00 2.77 N ATOM 0 H ARG A 17 1.133 -1.497 -7.631 1.00 0.87 H new ATOM 0 HA ARG A 17 -1.570 -1.442 -8.765 1.00 1.20 H new ATOM 0 HB2 ARG A 17 1.221 -1.927 -9.916 1.00 1.33 H new ATOM 0 HB3 ARG A 17 -0.229 -1.889 -10.900 1.00 1.33 H new ATOM 0 HG2 ARG A 17 -0.136 0.422 -9.078 1.00 1.45 H new ATOM 0 HG3 ARG A 17 1.307 0.351 -10.070 1.00 1.45 H new ATOM 0 HD2 ARG A 17 -0.124 0.117 -12.128 1.00 2.12 H new ATOM 0 HD3 ARG A 17 -1.564 0.198 -11.134 1.00 2.12 H new ATOM 0 HE ARG A 17 0.414 2.497 -11.028 1.00 1.74 H new ATOM 0 HH11 ARG A 17 -2.090 1.420 -12.974 1.00 3.72 H new ATOM 0 HH12 ARG A 17 -3.168 2.793 -12.701 1.00 3.72 H new ATOM 0 HH21 ARG A 17 -1.159 4.084 -10.095 1.00 2.77 H new ATOM 0 HH22 ARG A 17 -2.631 4.329 -11.040 1.00 2.77 H new ATOM 258 N ARG A 18 0.054 -4.244 -8.371 1.00 1.09 N ATOM 259 CA ARG A 18 -0.122 -5.726 -8.420 1.00 1.41 C ATOM 260 C ARG A 18 -0.921 -6.206 -7.203 1.00 1.27 C ATOM 261 O ARG A 18 -1.004 -7.390 -6.940 1.00 1.74 O ATOM 262 CB ARG A 18 1.253 -6.395 -8.423 1.00 1.56 C ATOM 263 CG ARG A 18 1.906 -6.200 -9.795 1.00 1.74 C ATOM 264 CD ARG A 18 2.122 -4.706 -10.050 1.00 1.43 C ATOM 265 NE ARG A 18 3.266 -4.538 -10.991 1.00 1.98 N ATOM 266 CZ ARG A 18 4.467 -4.356 -10.514 1.00 3.07 C ATOM 267 NH1 ARG A 18 4.710 -3.285 -9.808 1.00 4.41 N ATOM 268 NH2 ARG A 18 5.385 -5.250 -10.758 1.00 3.18 N ATOM 0 H ARG A 18 0.918 -3.919 -7.937 1.00 1.09 H new ATOM 0 HA ARG A 18 -0.667 -5.992 -9.326 1.00 1.41 H new ATOM 0 HB2 ARG A 18 1.882 -5.965 -7.643 1.00 1.56 H new ATOM 0 HB3 ARG A 18 1.154 -7.458 -8.202 1.00 1.56 H new ATOM 0 HG2 ARG A 18 2.859 -6.728 -9.834 1.00 1.74 H new ATOM 0 HG3 ARG A 18 1.274 -6.625 -10.574 1.00 1.74 H new ATOM 0 HD2 ARG A 18 1.220 -4.261 -10.470 1.00 1.43 H new ATOM 0 HD3 ARG A 18 2.326 -4.189 -9.112 1.00 1.43 H new ATOM 0 HE ARG A 18 3.111 -4.565 -11.999 1.00 1.98 H new ATOM 0 HH11 ARG A 18 3.967 -2.607 -9.637 1.00 4.41 H new ATOM 0 HH12 ARG A 18 5.643 -3.126 -9.427 1.00 4.41 H new ATOM 0 HH21 ARG A 18 5.159 -6.075 -11.314 1.00 3.18 H new ATOM 0 HH22 ARG A 18 6.329 -5.124 -10.393 1.00 3.18 H new ATOM 282 N LEU A 19 -1.495 -5.272 -6.489 1.00 0.68 N ATOM 283 CA LEU A 19 -2.293 -5.652 -5.282 1.00 0.49 C ATOM 284 C LEU A 19 -3.791 -5.619 -5.605 1.00 0.41 C ATOM 285 O LEU A 19 -4.468 -6.624 -5.529 1.00 0.52 O ATOM 286 CB LEU A 19 -1.996 -4.661 -4.156 1.00 0.38 C ATOM 287 CG LEU A 19 -2.182 -5.359 -2.806 1.00 0.53 C ATOM 288 CD1 LEU A 19 -0.861 -6.007 -2.388 1.00 0.59 C ATOM 289 CD2 LEU A 19 -2.586 -4.322 -1.756 1.00 0.58 C ATOM 0 H LEU A 19 -1.448 -4.272 -6.686 1.00 0.68 H new ATOM 0 HA LEU A 19 -2.020 -6.662 -4.975 1.00 0.49 H new ATOM 0 HB2 LEU A 19 -0.977 -4.285 -4.247 1.00 0.38 H new ATOM 0 HB3 LEU A 19 -2.661 -3.801 -4.228 1.00 0.38 H new ATOM 0 HG LEU A 19 -2.956 -6.122 -2.890 1.00 0.53 H new ATOM 0 HD11 LEU A 19 -0.988 -6.505 -1.427 1.00 0.59 H new ATOM 0 HD12 LEU A 19 -0.561 -6.738 -3.139 1.00 0.59 H new ATOM 0 HD13 LEU A 19 -0.091 -5.240 -2.300 1.00 0.59 H new ATOM 0 HD21 LEU A 19 -2.720 -4.813 -0.792 1.00 0.58 H new ATOM 0 HD22 LEU A 19 -1.806 -3.566 -1.672 1.00 0.58 H new ATOM 0 HD23 LEU A 19 -3.521 -3.847 -2.054 1.00 0.58 H new ATOM 301 N LEU A 20 -4.275 -4.460 -5.960 1.00 0.44 N ATOM 302 CA LEU A 20 -5.727 -4.341 -6.288 1.00 0.39 C ATOM 303 C LEU A 20 -6.100 -5.310 -7.416 1.00 0.31 C ATOM 304 O LEU A 20 -7.123 -5.964 -7.363 1.00 0.39 O ATOM 305 CB LEU A 20 -6.024 -2.908 -6.730 1.00 0.48 C ATOM 306 CG LEU A 20 -5.566 -1.934 -5.638 1.00 0.81 C ATOM 307 CD1 LEU A 20 -5.816 -0.500 -6.110 1.00 0.39 C ATOM 308 CD2 LEU A 20 -6.364 -2.188 -4.355 1.00 1.59 C ATOM 0 H LEU A 20 -3.736 -3.598 -6.037 1.00 0.44 H new ATOM 0 HA LEU A 20 -6.314 -4.589 -5.404 1.00 0.39 H new ATOM 0 HB2 LEU A 20 -5.510 -2.690 -7.666 1.00 0.48 H new ATOM 0 HB3 LEU A 20 -7.091 -2.787 -6.917 1.00 0.48 H new ATOM 0 HG LEU A 20 -4.504 -2.081 -5.440 1.00 0.81 H new ATOM 0 HD11 LEU A 20 -5.493 0.199 -5.338 1.00 0.39 H new ATOM 0 HD12 LEU A 20 -5.254 -0.315 -7.025 1.00 0.39 H new ATOM 0 HD13 LEU A 20 -6.880 -0.361 -6.303 1.00 0.39 H new ATOM 0 HD21 LEU A 20 -6.037 -1.495 -3.580 1.00 1.59 H new ATOM 0 HD22 LEU A 20 -7.426 -2.038 -4.551 1.00 1.59 H new ATOM 0 HD23 LEU A 20 -6.198 -3.212 -4.020 1.00 1.59 H new ATOM 320 N ALA A 21 -5.261 -5.384 -8.414 1.00 0.28 N ATOM 321 CA ALA A 21 -5.556 -6.302 -9.553 1.00 0.31 C ATOM 322 C ALA A 21 -5.419 -7.763 -9.107 1.00 0.24 C ATOM 323 O ALA A 21 -5.662 -8.672 -9.876 1.00 0.46 O ATOM 324 CB ALA A 21 -4.574 -6.022 -10.689 1.00 0.36 C ATOM 0 H ALA A 21 -4.393 -4.855 -8.491 1.00 0.28 H new ATOM 0 HA ALA A 21 -6.577 -6.133 -9.894 1.00 0.31 H new ATOM 0 HB1 ALA A 21 -4.784 -6.690 -11.525 1.00 0.36 H new ATOM 0 HB2 ALA A 21 -4.681 -4.988 -11.015 1.00 0.36 H new ATOM 0 HB3 ALA A 21 -3.555 -6.189 -10.339 1.00 0.36 H new ATOM 330 N GLU A 22 -5.033 -7.955 -7.874 1.00 0.29 N ATOM 331 CA GLU A 22 -4.874 -9.350 -7.361 1.00 0.36 C ATOM 332 C GLU A 22 -6.111 -9.764 -6.555 1.00 0.42 C ATOM 333 O GLU A 22 -6.590 -10.873 -6.675 1.00 0.59 O ATOM 334 CB GLU A 22 -3.638 -9.417 -6.466 1.00 0.32 C ATOM 335 CG GLU A 22 -3.277 -10.883 -6.221 1.00 0.47 C ATOM 336 CD GLU A 22 -2.669 -11.475 -7.494 1.00 1.75 C ATOM 337 OE1 GLU A 22 -1.489 -11.232 -7.694 1.00 1.77 O ATOM 338 OE2 GLU A 22 -3.417 -12.138 -8.193 1.00 3.04 O ATOM 0 H GLU A 22 -4.822 -7.215 -7.204 1.00 0.29 H new ATOM 0 HA GLU A 22 -4.760 -10.030 -8.205 1.00 0.36 H new ATOM 0 HB2 GLU A 22 -2.804 -8.898 -6.938 1.00 0.32 H new ATOM 0 HB3 GLU A 22 -3.832 -8.914 -5.519 1.00 0.32 H new ATOM 0 HG2 GLU A 22 -2.569 -10.962 -5.396 1.00 0.47 H new ATOM 0 HG3 GLU A 22 -4.166 -11.445 -5.934 1.00 0.47 H new ATOM 345 N HIS A 23 -6.601 -8.861 -5.748 1.00 0.37 N ATOM 346 CA HIS A 23 -7.803 -9.188 -4.925 1.00 0.45 C ATOM 347 C HIS A 23 -9.076 -8.699 -5.623 1.00 0.50 C ATOM 348 O HIS A 23 -10.167 -8.854 -5.111 1.00 0.69 O ATOM 349 CB HIS A 23 -7.676 -8.506 -3.565 1.00 0.44 C ATOM 350 CG HIS A 23 -6.316 -8.846 -2.954 1.00 0.39 C ATOM 351 ND1 HIS A 23 -6.032 -9.930 -2.390 1.00 0.81 N ATOM 352 CD2 HIS A 23 -5.162 -8.089 -2.891 1.00 0.08 C ATOM 353 CE1 HIS A 23 -4.830 -9.936 -1.980 1.00 0.70 C ATOM 354 NE2 HIS A 23 -4.195 -8.799 -2.256 1.00 0.19 N ATOM 0 H HIS A 23 -6.226 -7.921 -5.623 1.00 0.37 H new ATOM 0 HA HIS A 23 -7.866 -10.269 -4.798 1.00 0.45 H new ATOM 0 HB2 HIS A 23 -7.778 -7.426 -3.676 1.00 0.44 H new ATOM 0 HB3 HIS A 23 -8.477 -8.836 -2.904 1.00 0.44 H new ATOM 0 HD2 HIS A 23 -5.047 -7.090 -3.285 1.00 0.08 H new ATOM 0 HE1 HIS A 23 -4.375 -10.769 -1.466 1.00 0.70 H new ATOM 0 HE2 HIS A 23 -3.234 -8.531 -2.045 1.00 0.19 H new ATOM 362 N ASN A 24 -8.910 -8.119 -6.780 1.00 0.34 N ATOM 363 CA ASN A 24 -10.102 -7.614 -7.522 1.00 0.37 C ATOM 364 C ASN A 24 -11.019 -6.824 -6.579 1.00 0.40 C ATOM 365 O ASN A 24 -12.047 -7.315 -6.156 1.00 0.51 O ATOM 366 CB ASN A 24 -10.868 -8.801 -8.104 1.00 0.44 C ATOM 367 CG ASN A 24 -10.155 -9.294 -9.367 1.00 0.37 C ATOM 368 OD1 ASN A 24 -10.017 -8.575 -10.338 1.00 1.30 O ATOM 369 ND2 ASN A 24 -9.685 -10.512 -9.395 1.00 1.37 N ATOM 0 H ASN A 24 -8.012 -7.973 -7.240 1.00 0.34 H new ATOM 0 HA ASN A 24 -9.772 -6.955 -8.325 1.00 0.37 H new ATOM 0 HB2 ASN A 24 -10.929 -9.604 -7.370 1.00 0.44 H new ATOM 0 HB3 ASN A 24 -11.891 -8.508 -8.341 1.00 0.44 H new ATOM 0 HD21 ASN A 24 -9.206 -10.855 -10.228 1.00 1.37 H new ATOM 0 HD22 ASN A 24 -9.797 -11.121 -8.584 1.00 1.37 H new ATOM 376 N LEU A 25 -10.620 -5.616 -6.269 1.00 0.43 N ATOM 377 CA LEU A 25 -11.453 -4.772 -5.357 1.00 0.49 C ATOM 378 C LEU A 25 -11.503 -3.328 -5.870 1.00 0.60 C ATOM 379 O LEU A 25 -10.512 -2.626 -5.854 1.00 0.96 O ATOM 380 CB LEU A 25 -10.841 -4.793 -3.954 1.00 0.35 C ATOM 381 CG LEU A 25 -11.450 -5.949 -3.154 1.00 0.67 C ATOM 382 CD1 LEU A 25 -10.498 -6.329 -2.018 1.00 0.62 C ATOM 383 CD2 LEU A 25 -12.790 -5.503 -2.558 1.00 1.01 C ATOM 0 H LEU A 25 -9.761 -5.180 -6.604 1.00 0.43 H new ATOM 0 HA LEU A 25 -12.467 -5.171 -5.327 1.00 0.49 H new ATOM 0 HB2 LEU A 25 -9.759 -4.910 -4.018 1.00 0.35 H new ATOM 0 HB3 LEU A 25 -11.030 -3.846 -3.448 1.00 0.35 H new ATOM 0 HG LEU A 25 -11.606 -6.806 -3.809 1.00 0.67 H new ATOM 0 HD11 LEU A 25 -10.926 -7.151 -1.445 1.00 0.62 H new ATOM 0 HD12 LEU A 25 -9.539 -6.637 -2.435 1.00 0.62 H new ATOM 0 HD13 LEU A 25 -10.350 -5.469 -1.364 1.00 0.62 H new ATOM 0 HD21 LEU A 25 -13.226 -6.324 -1.988 1.00 1.01 H new ATOM 0 HD22 LEU A 25 -12.629 -4.649 -1.900 1.00 1.01 H new ATOM 0 HD23 LEU A 25 -13.469 -5.219 -3.362 1.00 1.01 H new ATOM 395 N ASP A 26 -12.660 -2.920 -6.316 1.00 0.69 N ATOM 396 CA ASP A 26 -12.795 -1.526 -6.833 1.00 0.80 C ATOM 397 C ASP A 26 -12.814 -0.530 -5.670 1.00 0.58 C ATOM 398 O ASP A 26 -13.728 -0.524 -4.870 1.00 0.63 O ATOM 399 CB ASP A 26 -14.098 -1.411 -7.623 1.00 1.17 C ATOM 400 CG ASP A 26 -14.073 -2.401 -8.789 1.00 1.48 C ATOM 401 OD1 ASP A 26 -13.596 -3.499 -8.557 1.00 1.85 O ATOM 402 OD2 ASP A 26 -14.532 -2.003 -9.847 1.00 2.19 O ATOM 0 H ASP A 26 -13.510 -3.484 -6.345 1.00 0.69 H new ATOM 0 HA ASP A 26 -11.946 -1.298 -7.478 1.00 0.80 H new ATOM 0 HB2 ASP A 26 -14.949 -1.617 -6.974 1.00 1.17 H new ATOM 0 HB3 ASP A 26 -14.221 -0.395 -7.997 1.00 1.17 H new ATOM 407 N ALA A 27 -11.802 0.290 -5.601 1.00 0.55 N ATOM 408 CA ALA A 27 -11.746 1.291 -4.496 1.00 0.49 C ATOM 409 C ALA A 27 -13.053 2.087 -4.439 1.00 0.39 C ATOM 410 O ALA A 27 -13.373 2.689 -3.434 1.00 0.49 O ATOM 411 CB ALA A 27 -10.577 2.244 -4.743 1.00 0.77 C ATOM 0 H ALA A 27 -11.019 0.312 -6.254 1.00 0.55 H new ATOM 0 HA ALA A 27 -11.608 0.773 -3.547 1.00 0.49 H new ATOM 0 HB1 ALA A 27 -10.530 2.978 -3.939 1.00 0.77 H new ATOM 0 HB2 ALA A 27 -9.646 1.678 -4.772 1.00 0.77 H new ATOM 0 HB3 ALA A 27 -10.720 2.756 -5.694 1.00 0.77 H new ATOM 417 N SER A 28 -13.780 2.072 -5.523 1.00 0.34 N ATOM 418 CA SER A 28 -15.069 2.822 -5.549 1.00 0.27 C ATOM 419 C SER A 28 -15.923 2.447 -4.333 1.00 0.28 C ATOM 420 O SER A 28 -16.676 3.255 -3.827 1.00 0.38 O ATOM 421 CB SER A 28 -15.825 2.470 -6.829 1.00 0.24 C ATOM 422 OG SER A 28 -16.782 3.509 -6.966 1.00 1.56 O ATOM 0 H SER A 28 -13.541 1.579 -6.383 1.00 0.34 H new ATOM 0 HA SER A 28 -14.863 3.892 -5.519 1.00 0.27 H new ATOM 0 HB2 SER A 28 -15.156 2.429 -7.688 1.00 0.24 H new ATOM 0 HB3 SER A 28 -16.305 1.494 -6.752 1.00 0.24 H new ATOM 0 HG SER A 28 -17.315 3.358 -7.774 1.00 1.56 H new ATOM 428 N ALA A 29 -15.786 1.227 -3.892 1.00 0.30 N ATOM 429 CA ALA A 29 -16.580 0.782 -2.709 1.00 0.45 C ATOM 430 C ALA A 29 -15.961 1.334 -1.421 1.00 0.54 C ATOM 431 O ALA A 29 -16.658 1.642 -0.475 1.00 0.75 O ATOM 432 CB ALA A 29 -16.587 -0.745 -2.657 1.00 0.41 C ATOM 0 H ALA A 29 -15.166 0.524 -4.294 1.00 0.30 H new ATOM 0 HA ALA A 29 -17.600 1.155 -2.799 1.00 0.45 H new ATOM 0 HB1 ALA A 29 -17.165 -1.077 -1.795 1.00 0.41 H new ATOM 0 HB2 ALA A 29 -17.037 -1.138 -3.569 1.00 0.41 H new ATOM 0 HB3 ALA A 29 -15.564 -1.111 -2.570 1.00 0.41 H new ATOM 438 N ILE A 30 -14.660 1.448 -1.412 1.00 0.46 N ATOM 439 CA ILE A 30 -13.978 1.979 -0.195 1.00 0.68 C ATOM 440 C ILE A 30 -13.776 3.491 -0.334 1.00 0.62 C ATOM 441 O ILE A 30 -13.628 4.004 -1.426 1.00 0.60 O ATOM 442 CB ILE A 30 -12.601 1.299 -0.019 1.00 0.81 C ATOM 443 CG1 ILE A 30 -12.618 -0.139 -0.592 1.00 0.55 C ATOM 444 CG2 ILE A 30 -12.239 1.248 1.472 1.00 1.37 C ATOM 445 CD1 ILE A 30 -13.554 -1.037 0.231 1.00 0.73 C ATOM 0 H ILE A 30 -14.044 1.199 -2.186 1.00 0.46 H new ATOM 0 HA ILE A 30 -14.600 1.769 0.675 1.00 0.68 H new ATOM 0 HB ILE A 30 -11.858 1.882 -0.563 1.00 0.81 H new ATOM 0 HG12 ILE A 30 -12.946 -0.118 -1.631 1.00 0.55 H new ATOM 0 HG13 ILE A 30 -11.609 -0.552 -0.584 1.00 0.55 H new ATOM 0 HG21 ILE A 30 -11.268 0.768 1.594 1.00 1.37 H new ATOM 0 HG22 ILE A 30 -12.196 2.261 1.871 1.00 1.37 H new ATOM 0 HG23 ILE A 30 -12.996 0.678 2.011 1.00 1.37 H new ATOM 0 HD11 ILE A 30 -13.553 -2.044 -0.187 1.00 0.73 H new ATOM 0 HD12 ILE A 30 -13.209 -1.073 1.264 1.00 0.73 H new ATOM 0 HD13 ILE A 30 -14.566 -0.633 0.200 1.00 0.73 H new ATOM 457 N LYS A 31 -13.771 4.173 0.780 1.00 0.63 N ATOM 458 CA LYS A 31 -13.579 5.652 0.733 1.00 0.60 C ATOM 459 C LYS A 31 -12.109 6.002 0.976 1.00 0.52 C ATOM 460 O LYS A 31 -11.420 5.324 1.712 1.00 0.42 O ATOM 461 CB LYS A 31 -14.442 6.303 1.814 1.00 0.80 C ATOM 462 CG LYS A 31 -15.450 5.278 2.338 1.00 1.02 C ATOM 463 CD LYS A 31 -16.446 5.982 3.264 1.00 1.18 C ATOM 464 CE LYS A 31 -17.756 6.214 2.508 1.00 1.90 C ATOM 465 NZ LYS A 31 -18.527 4.944 2.400 1.00 2.82 N ATOM 0 H LYS A 31 -13.890 3.775 1.712 1.00 0.63 H new ATOM 0 HA LYS A 31 -13.872 6.021 -0.250 1.00 0.60 H new ATOM 0 HB2 LYS A 31 -13.814 6.663 2.629 1.00 0.80 H new ATOM 0 HB3 LYS A 31 -14.964 7.169 1.407 1.00 0.80 H new ATOM 0 HG2 LYS A 31 -15.976 4.809 1.506 1.00 1.02 H new ATOM 0 HG3 LYS A 31 -14.933 4.484 2.876 1.00 1.02 H new ATOM 0 HD2 LYS A 31 -16.627 5.376 4.152 1.00 1.18 H new ATOM 0 HD3 LYS A 31 -16.035 6.932 3.605 1.00 1.18 H new ATOM 0 HE2 LYS A 31 -18.353 6.966 3.024 1.00 1.90 H new ATOM 0 HE3 LYS A 31 -17.544 6.604 1.512 1.00 1.90 H new ATOM 0 HZ1 LYS A 31 -19.092 4.954 1.527 1.00 2.82 H new ATOM 0 HZ2 LYS A 31 -17.869 4.139 2.377 1.00 2.82 H new ATOM 0 HZ3 LYS A 31 -19.159 4.851 3.221 1.00 2.82 H new ATOM 479 N GLY A 32 -11.659 7.053 0.350 1.00 0.68 N ATOM 480 CA GLY A 32 -10.238 7.462 0.534 1.00 0.64 C ATOM 481 C GLY A 32 -10.098 8.361 1.763 1.00 0.73 C ATOM 482 O GLY A 32 -10.368 9.543 1.702 1.00 1.01 O ATOM 0 H GLY A 32 -12.208 7.642 -0.276 1.00 0.68 H new ATOM 0 HA2 GLY A 32 -9.610 6.578 0.648 1.00 0.64 H new ATOM 0 HA3 GLY A 32 -9.887 7.990 -0.353 1.00 0.64 H new ATOM 486 N THR A 33 -9.680 7.778 2.856 1.00 0.98 N ATOM 487 CA THR A 33 -9.514 8.580 4.105 1.00 1.49 C ATOM 488 C THR A 33 -8.035 8.922 4.320 1.00 1.75 C ATOM 489 O THR A 33 -7.583 9.059 5.439 1.00 2.58 O ATOM 490 CB THR A 33 -10.026 7.765 5.295 1.00 1.80 C ATOM 491 OG1 THR A 33 -9.064 6.730 5.467 1.00 1.65 O ATOM 492 CG2 THR A 33 -11.334 7.050 4.963 1.00 1.86 C ATOM 0 H THR A 33 -9.448 6.788 2.938 1.00 0.98 H new ATOM 0 HA THR A 33 -10.082 9.506 4.016 1.00 1.49 H new ATOM 0 HB THR A 33 -10.177 8.417 6.155 1.00 1.80 H new ATOM 0 HG1 THR A 33 -9.235 6.013 4.821 1.00 1.65 H new ATOM 0 HG21 THR A 33 -11.668 6.481 5.831 1.00 1.86 H new ATOM 0 HG22 THR A 33 -12.093 7.785 4.697 1.00 1.86 H new ATOM 0 HG23 THR A 33 -11.175 6.372 4.124 1.00 1.86 H new ATOM 500 N GLY A 34 -7.314 9.052 3.240 1.00 1.11 N ATOM 501 CA GLY A 34 -5.867 9.382 3.361 1.00 1.29 C ATOM 502 C GLY A 34 -5.684 10.733 4.057 1.00 1.84 C ATOM 503 O GLY A 34 -6.644 11.372 4.440 1.00 2.04 O ATOM 0 H GLY A 34 -7.661 8.945 2.287 1.00 1.11 H new ATOM 0 HA2 GLY A 34 -5.356 8.603 3.926 1.00 1.29 H new ATOM 0 HA3 GLY A 34 -5.410 9.411 2.372 1.00 1.29 H new ATOM 507 N VAL A 35 -4.452 11.139 4.207 1.00 2.13 N ATOM 508 CA VAL A 35 -4.188 12.446 4.876 1.00 2.74 C ATOM 509 C VAL A 35 -4.734 13.595 4.023 1.00 2.77 C ATOM 510 O VAL A 35 -4.740 14.735 4.445 1.00 3.53 O ATOM 511 CB VAL A 35 -2.681 12.617 5.057 1.00 3.06 C ATOM 512 CG1 VAL A 35 -2.407 13.943 5.769 1.00 3.71 C ATOM 513 CG2 VAL A 35 -2.142 11.467 5.909 1.00 3.20 C ATOM 0 H VAL A 35 -3.624 10.629 3.899 1.00 2.13 H new ATOM 0 HA VAL A 35 -4.684 12.461 5.847 1.00 2.74 H new ATOM 0 HB VAL A 35 -2.191 12.614 4.083 1.00 3.06 H new ATOM 0 HG11 VAL A 35 -1.332 14.070 5.901 1.00 3.71 H new ATOM 0 HG12 VAL A 35 -2.799 14.765 5.170 1.00 3.71 H new ATOM 0 HG13 VAL A 35 -2.894 13.940 6.744 1.00 3.71 H new ATOM 0 HG21 VAL A 35 -1.066 11.585 6.041 1.00 3.20 H new ATOM 0 HG22 VAL A 35 -2.630 11.476 6.884 1.00 3.20 H new ATOM 0 HG23 VAL A 35 -2.345 10.519 5.411 1.00 3.20 H new ATOM 523 N GLY A 36 -5.180 13.269 2.841 1.00 2.29 N ATOM 524 CA GLY A 36 -5.730 14.327 1.946 1.00 2.28 C ATOM 525 C GLY A 36 -6.921 13.785 1.154 1.00 1.99 C ATOM 526 O GLY A 36 -7.219 14.256 0.075 1.00 1.81 O ATOM 0 H GLY A 36 -5.188 12.324 2.458 1.00 2.29 H new ATOM 0 HA2 GLY A 36 -6.040 15.189 2.538 1.00 2.28 H new ATOM 0 HA3 GLY A 36 -4.956 14.672 1.261 1.00 2.28 H new ATOM 530 N GLY A 37 -7.578 12.805 1.710 1.00 2.08 N ATOM 531 CA GLY A 37 -8.752 12.220 1.004 1.00 1.96 C ATOM 532 C GLY A 37 -8.291 11.283 -0.115 1.00 1.69 C ATOM 533 O GLY A 37 -9.028 11.013 -1.043 1.00 1.76 O ATOM 0 H GLY A 37 -7.356 12.387 2.614 1.00 2.08 H new ATOM 0 HA2 GLY A 37 -9.374 11.672 1.712 1.00 1.96 H new ATOM 0 HA3 GLY A 37 -9.368 13.017 0.588 1.00 1.96 H new ATOM 537 N ARG A 38 -7.080 10.808 -0.003 1.00 1.47 N ATOM 538 CA ARG A 38 -6.548 9.889 -1.054 1.00 1.25 C ATOM 539 C ARG A 38 -6.664 8.430 -0.598 1.00 1.09 C ATOM 540 O ARG A 38 -6.809 8.154 0.577 1.00 1.17 O ATOM 541 CB ARG A 38 -5.080 10.226 -1.312 1.00 0.99 C ATOM 542 CG ARG A 38 -4.987 11.623 -1.927 1.00 1.58 C ATOM 543 CD ARG A 38 -3.626 12.233 -1.583 1.00 1.83 C ATOM 544 NE ARG A 38 -2.598 11.154 -1.587 1.00 1.49 N ATOM 545 CZ ARG A 38 -1.365 11.445 -1.274 1.00 2.19 C ATOM 546 NH1 ARG A 38 -1.105 12.610 -0.747 1.00 3.05 N ATOM 547 NH2 ARG A 38 -0.432 10.561 -1.501 1.00 2.59 N ATOM 0 H ARG A 38 -6.439 11.013 0.764 1.00 1.47 H new ATOM 0 HA ARG A 38 -7.129 10.016 -1.968 1.00 1.25 H new ATOM 0 HB2 ARG A 38 -4.516 10.187 -0.380 1.00 0.99 H new ATOM 0 HB3 ARG A 38 -4.638 9.490 -1.983 1.00 0.99 H new ATOM 0 HG2 ARG A 38 -5.111 11.567 -3.008 1.00 1.58 H new ATOM 0 HG3 ARG A 38 -5.789 12.255 -1.547 1.00 1.58 H new ATOM 0 HD2 ARG A 38 -3.365 13.005 -2.307 1.00 1.83 H new ATOM 0 HD3 ARG A 38 -3.665 12.713 -0.605 1.00 1.83 H new ATOM 0 HE ARG A 38 -2.856 10.198 -1.832 1.00 1.49 H new ATOM 0 HH11 ARG A 38 -1.860 13.277 -0.586 1.00 3.05 H new ATOM 0 HH12 ARG A 38 -0.147 12.854 -0.496 1.00 3.05 H new ATOM 0 HH21 ARG A 38 -0.672 9.661 -1.916 1.00 2.59 H new ATOM 0 HH22 ARG A 38 0.538 10.770 -1.263 1.00 2.59 H new ATOM 561 N LEU A 39 -6.595 7.527 -1.539 1.00 0.87 N ATOM 562 CA LEU A 39 -6.696 6.081 -1.182 1.00 0.70 C ATOM 563 C LEU A 39 -5.300 5.507 -0.908 1.00 0.50 C ATOM 564 O LEU A 39 -4.536 5.264 -1.821 1.00 0.56 O ATOM 565 CB LEU A 39 -7.342 5.325 -2.344 1.00 0.71 C ATOM 566 CG LEU A 39 -7.720 3.912 -1.886 1.00 0.77 C ATOM 567 CD1 LEU A 39 -9.158 3.916 -1.360 1.00 1.04 C ATOM 568 CD2 LEU A 39 -7.625 2.955 -3.077 1.00 0.31 C ATOM 0 H LEU A 39 -6.474 7.725 -2.532 1.00 0.87 H new ATOM 0 HA LEU A 39 -7.304 5.971 -0.284 1.00 0.70 H new ATOM 0 HB2 LEU A 39 -8.229 5.856 -2.690 1.00 0.71 H new ATOM 0 HB3 LEU A 39 -6.653 5.274 -3.187 1.00 0.71 H new ATOM 0 HG LEU A 39 -7.041 3.590 -1.096 1.00 0.77 H new ATOM 0 HD11 LEU A 39 -9.429 2.912 -1.034 1.00 1.04 H new ATOM 0 HD12 LEU A 39 -9.236 4.604 -0.518 1.00 1.04 H new ATOM 0 HD13 LEU A 39 -9.835 4.235 -2.153 1.00 1.04 H new ATOM 0 HD21 LEU A 39 -7.893 1.948 -2.757 1.00 0.31 H new ATOM 0 HD22 LEU A 39 -8.309 3.281 -3.861 1.00 0.31 H new ATOM 0 HD23 LEU A 39 -6.605 2.954 -3.462 1.00 0.31 H new ATOM 580 N THR A 40 -4.999 5.305 0.347 1.00 0.48 N ATOM 581 CA THR A 40 -3.659 4.748 0.699 1.00 0.27 C ATOM 582 C THR A 40 -3.752 3.230 0.890 1.00 0.22 C ATOM 583 O THR A 40 -4.732 2.614 0.522 1.00 0.32 O ATOM 584 CB THR A 40 -3.172 5.398 1.998 1.00 0.30 C ATOM 585 OG1 THR A 40 -4.042 4.892 3.006 1.00 0.48 O ATOM 586 CG2 THR A 40 -3.400 6.907 1.989 1.00 0.38 C ATOM 0 H THR A 40 -5.615 5.499 1.137 1.00 0.48 H new ATOM 0 HA THR A 40 -2.958 4.959 -0.108 1.00 0.27 H new ATOM 0 HB THR A 40 -2.111 5.192 2.142 1.00 0.30 H new ATOM 0 HG1 THR A 40 -4.970 4.951 2.697 1.00 0.48 H new ATOM 0 HG21 THR A 40 -3.043 7.335 2.926 1.00 0.38 H new ATOM 0 HG22 THR A 40 -2.856 7.352 1.156 1.00 0.38 H new ATOM 0 HG23 THR A 40 -4.465 7.113 1.879 1.00 0.38 H new ATOM 594 N ARG A 41 -2.727 2.660 1.464 1.00 0.12 N ATOM 595 CA ARG A 41 -2.740 1.184 1.688 1.00 0.10 C ATOM 596 C ARG A 41 -3.318 0.863 3.069 1.00 0.21 C ATOM 597 O ARG A 41 -3.297 -0.272 3.505 1.00 0.75 O ATOM 598 CB ARG A 41 -1.310 0.653 1.598 1.00 0.15 C ATOM 599 CG ARG A 41 -1.346 -0.817 1.178 1.00 0.55 C ATOM 600 CD ARG A 41 0.072 -1.389 1.239 1.00 0.85 C ATOM 601 NE ARG A 41 0.488 -1.500 2.665 1.00 0.66 N ATOM 602 CZ ARG A 41 -0.010 -2.452 3.406 1.00 1.03 C ATOM 603 NH1 ARG A 41 0.242 -3.693 3.092 1.00 1.57 N ATOM 604 NH2 ARG A 41 -0.745 -2.131 4.436 1.00 2.26 N ATOM 0 H ARG A 41 -1.889 3.145 1.785 1.00 0.12 H new ATOM 0 HA ARG A 41 -3.362 0.711 0.928 1.00 0.10 H new ATOM 0 HB2 ARG A 41 -0.737 1.236 0.877 1.00 0.15 H new ATOM 0 HB3 ARG A 41 -0.809 0.757 2.561 1.00 0.15 H new ATOM 0 HG2 ARG A 41 -2.007 -1.380 1.836 1.00 0.55 H new ATOM 0 HG3 ARG A 41 -1.746 -0.910 0.168 1.00 0.55 H new ATOM 0 HD2 ARG A 41 0.104 -2.368 0.760 1.00 0.85 H new ATOM 0 HD3 ARG A 41 0.762 -0.744 0.694 1.00 0.85 H new ATOM 0 HE ARG A 41 1.156 -0.838 3.059 1.00 0.66 H new ATOM 0 HH11 ARG A 41 0.820 -3.906 2.279 1.00 1.57 H new ATOM 0 HH12 ARG A 41 -0.139 -4.450 3.660 1.00 1.57 H new ATOM 0 HH21 ARG A 41 -0.922 -1.150 4.650 1.00 2.26 H new ATOM 0 HH22 ARG A 41 -1.143 -2.862 5.026 1.00 2.26 H new ATOM 618 N GLU A 42 -3.823 1.871 3.728 1.00 0.35 N ATOM 619 CA GLU A 42 -4.407 1.646 5.085 1.00 0.31 C ATOM 620 C GLU A 42 -5.932 1.527 4.995 1.00 0.39 C ATOM 621 O GLU A 42 -6.589 1.179 5.957 1.00 0.57 O ATOM 622 CB GLU A 42 -4.044 2.826 5.985 1.00 0.38 C ATOM 623 CG GLU A 42 -2.933 2.400 6.948 1.00 0.40 C ATOM 624 CD GLU A 42 -1.733 1.894 6.146 1.00 1.74 C ATOM 625 OE1 GLU A 42 -1.422 2.551 5.166 1.00 2.54 O ATOM 626 OE2 GLU A 42 -1.196 0.880 6.558 1.00 2.67 O ATOM 0 H GLU A 42 -3.857 2.833 3.391 1.00 0.35 H new ATOM 0 HA GLU A 42 -4.005 0.721 5.498 1.00 0.31 H new ATOM 0 HB2 GLU A 42 -3.714 3.672 5.381 1.00 0.38 H new ATOM 0 HB3 GLU A 42 -4.920 3.156 6.544 1.00 0.38 H new ATOM 0 HG2 GLU A 42 -2.637 3.241 7.575 1.00 0.40 H new ATOM 0 HG3 GLU A 42 -3.295 1.618 7.615 1.00 0.40 H new ATOM 633 N ASP A 43 -6.465 1.819 3.839 1.00 0.36 N ATOM 634 CA ASP A 43 -7.946 1.729 3.670 1.00 0.42 C ATOM 635 C ASP A 43 -8.331 0.375 3.065 1.00 0.35 C ATOM 636 O ASP A 43 -9.234 -0.284 3.539 1.00 0.43 O ATOM 637 CB ASP A 43 -8.412 2.852 2.744 1.00 0.54 C ATOM 638 CG ASP A 43 -7.686 4.146 3.115 1.00 0.30 C ATOM 639 OD1 ASP A 43 -6.547 4.267 2.696 1.00 1.34 O ATOM 640 OD2 ASP A 43 -8.312 4.942 3.797 1.00 0.44 O ATOM 0 H ASP A 43 -5.946 2.113 3.012 1.00 0.36 H new ATOM 0 HA ASP A 43 -8.424 1.826 4.645 1.00 0.42 H new ATOM 0 HB2 ASP A 43 -8.207 2.591 1.706 1.00 0.54 H new ATOM 0 HB3 ASP A 43 -9.490 2.988 2.832 1.00 0.54 H new ATOM 645 N VAL A 44 -7.636 -0.009 2.029 1.00 0.34 N ATOM 646 CA VAL A 44 -7.951 -1.317 1.381 1.00 0.29 C ATOM 647 C VAL A 44 -7.515 -2.476 2.284 1.00 0.25 C ATOM 648 O VAL A 44 -8.220 -3.456 2.422 1.00 0.25 O ATOM 649 CB VAL A 44 -7.210 -1.403 0.047 1.00 0.27 C ATOM 650 CG1 VAL A 44 -7.662 -2.660 -0.699 1.00 0.28 C ATOM 651 CG2 VAL A 44 -7.547 -0.171 -0.795 1.00 0.34 C ATOM 0 H VAL A 44 -6.872 0.518 1.606 1.00 0.34 H new ATOM 0 HA VAL A 44 -9.026 -1.387 1.216 1.00 0.29 H new ATOM 0 HB VAL A 44 -6.135 -1.446 0.224 1.00 0.27 H new ATOM 0 HG11 VAL A 44 -7.136 -2.726 -1.652 1.00 0.28 H new ATOM 0 HG12 VAL A 44 -7.436 -3.541 -0.098 1.00 0.28 H new ATOM 0 HG13 VAL A 44 -8.736 -2.610 -0.880 1.00 0.28 H new ATOM 0 HG21 VAL A 44 -7.021 -0.227 -1.748 1.00 0.34 H new ATOM 0 HG22 VAL A 44 -8.621 -0.136 -0.975 1.00 0.34 H new ATOM 0 HG23 VAL A 44 -7.239 0.729 -0.263 1.00 0.34 H new ATOM 661 N GLU A 45 -6.362 -2.339 2.880 1.00 0.43 N ATOM 662 CA GLU A 45 -5.867 -3.425 3.776 1.00 0.48 C ATOM 663 C GLU A 45 -6.911 -3.739 4.852 1.00 0.36 C ATOM 664 O GLU A 45 -7.302 -4.875 5.028 1.00 0.32 O ATOM 665 CB GLU A 45 -4.568 -2.972 4.440 1.00 0.67 C ATOM 666 CG GLU A 45 -3.888 -4.180 5.089 1.00 0.88 C ATOM 667 CD GLU A 45 -3.126 -4.967 4.021 1.00 2.72 C ATOM 668 OE1 GLU A 45 -3.370 -4.681 2.860 1.00 3.88 O ATOM 669 OE2 GLU A 45 -2.342 -5.809 4.426 1.00 3.19 O ATOM 0 H GLU A 45 -5.746 -1.531 2.788 1.00 0.43 H new ATOM 0 HA GLU A 45 -5.688 -4.324 3.187 1.00 0.48 H new ATOM 0 HB2 GLU A 45 -3.906 -2.520 3.701 1.00 0.67 H new ATOM 0 HB3 GLU A 45 -4.776 -2.209 5.191 1.00 0.67 H new ATOM 0 HG2 GLU A 45 -3.204 -3.850 5.871 1.00 0.88 H new ATOM 0 HG3 GLU A 45 -4.632 -4.818 5.565 1.00 0.88 H new ATOM 676 N LYS A 46 -7.340 -2.722 5.548 1.00 0.44 N ATOM 677 CA LYS A 46 -8.359 -2.944 6.615 1.00 0.53 C ATOM 678 C LYS A 46 -9.602 -3.618 6.025 1.00 0.49 C ATOM 679 O LYS A 46 -10.375 -4.231 6.732 1.00 0.91 O ATOM 680 CB LYS A 46 -8.748 -1.598 7.224 1.00 0.57 C ATOM 681 CG LYS A 46 -7.601 -1.095 8.105 1.00 1.63 C ATOM 682 CD LYS A 46 -7.905 -1.428 9.570 1.00 1.86 C ATOM 683 CE LYS A 46 -8.885 -0.393 10.129 1.00 0.93 C ATOM 684 NZ LYS A 46 -8.155 0.656 10.896 1.00 1.97 N ATOM 0 H LYS A 46 -7.034 -1.757 5.427 1.00 0.44 H new ATOM 0 HA LYS A 46 -7.939 -3.591 7.385 1.00 0.53 H new ATOM 0 HB2 LYS A 46 -8.961 -0.876 6.435 1.00 0.57 H new ATOM 0 HB3 LYS A 46 -9.658 -1.702 7.815 1.00 0.57 H new ATOM 0 HG2 LYS A 46 -6.663 -1.560 7.801 1.00 1.63 H new ATOM 0 HG3 LYS A 46 -7.478 -0.019 7.983 1.00 1.63 H new ATOM 0 HD2 LYS A 46 -8.331 -2.428 9.647 1.00 1.86 H new ATOM 0 HD3 LYS A 46 -6.985 -1.427 10.154 1.00 1.86 H new ATOM 0 HE2 LYS A 46 -9.442 0.067 9.313 1.00 0.93 H new ATOM 0 HE3 LYS A 46 -9.613 -0.884 10.775 1.00 0.93 H new ATOM 0 HZ1 LYS A 46 -8.834 1.350 11.268 1.00 1.97 H new ATOM 0 HZ2 LYS A 46 -7.643 0.215 11.686 1.00 1.97 H new ATOM 0 HZ3 LYS A 46 -7.478 1.136 10.269 1.00 1.97 H new ATOM 698 N HIS A 47 -9.765 -3.488 4.735 1.00 0.38 N ATOM 699 CA HIS A 47 -10.950 -4.114 4.081 1.00 0.38 C ATOM 700 C HIS A 47 -10.634 -5.558 3.673 1.00 0.33 C ATOM 701 O HIS A 47 -11.524 -6.338 3.403 1.00 0.28 O ATOM 702 CB HIS A 47 -11.322 -3.303 2.839 1.00 0.47 C ATOM 703 CG HIS A 47 -12.694 -3.753 2.334 1.00 0.48 C ATOM 704 ND1 HIS A 47 -13.791 -3.300 2.737 1.00 0.53 N ATOM 705 CD2 HIS A 47 -13.017 -4.698 1.380 1.00 0.52 C ATOM 706 CE1 HIS A 47 -14.767 -3.857 2.142 1.00 0.62 C ATOM 707 NE2 HIS A 47 -14.366 -4.765 1.256 1.00 0.64 N ATOM 0 H HIS A 47 -9.136 -2.981 4.112 1.00 0.38 H new ATOM 0 HA HIS A 47 -11.783 -4.123 4.784 1.00 0.38 H new ATOM 0 HB2 HIS A 47 -11.340 -2.239 3.077 1.00 0.47 H new ATOM 0 HB3 HIS A 47 -10.571 -3.443 2.061 1.00 0.47 H new ATOM 0 HD2 HIS A 47 -12.308 -5.290 0.821 1.00 0.52 H new ATOM 0 HE1 HIS A 47 -15.803 -3.620 2.334 1.00 0.62 H new ATOM 0 HE2 HIS A 47 -14.927 -5.357 0.643 1.00 0.64 H new ATOM 715 N LEU A 48 -9.369 -5.882 3.640 1.00 0.38 N ATOM 716 CA LEU A 48 -8.979 -7.271 3.253 1.00 0.33 C ATOM 717 C LEU A 48 -8.888 -8.161 4.499 1.00 0.57 C ATOM 718 O LEU A 48 -8.403 -9.273 4.435 1.00 1.12 O ATOM 719 CB LEU A 48 -7.617 -7.233 2.556 1.00 0.49 C ATOM 720 CG LEU A 48 -7.820 -7.036 1.047 1.00 0.59 C ATOM 721 CD1 LEU A 48 -6.470 -6.711 0.402 1.00 0.94 C ATOM 722 CD2 LEU A 48 -8.381 -8.322 0.419 1.00 0.79 C ATOM 0 H LEU A 48 -8.596 -5.254 3.861 1.00 0.38 H new ATOM 0 HA LEU A 48 -9.732 -7.681 2.579 1.00 0.33 H new ATOM 0 HB2 LEU A 48 -7.012 -6.422 2.961 1.00 0.49 H new ATOM 0 HB3 LEU A 48 -7.075 -8.160 2.743 1.00 0.49 H new ATOM 0 HG LEU A 48 -8.524 -6.220 0.881 1.00 0.59 H new ATOM 0 HD11 LEU A 48 -6.604 -6.569 -0.670 1.00 0.94 H new ATOM 0 HD12 LEU A 48 -6.067 -5.798 0.841 1.00 0.94 H new ATOM 0 HD13 LEU A 48 -5.776 -7.534 0.575 1.00 0.94 H new ATOM 0 HD21 LEU A 48 -8.522 -8.173 -0.652 1.00 0.79 H new ATOM 0 HD22 LEU A 48 -7.681 -9.142 0.582 1.00 0.79 H new ATOM 0 HD23 LEU A 48 -9.338 -8.565 0.880 1.00 0.79 H new