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 16:sc= 0.756 USER MOD Single : A 23 HIS : no HD1:sc= -0.842 X(o=-0.84,f=-0.52) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.0688 F(o=-0.86,f=-0.069) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -171:sc= -0.973 (180deg=-1.21) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.321 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0885) USER MOD Single : A 47 HIS : no HD1:sc= -0.631 X(o=-0.63,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 5.426 0.436 -2.665 1.00 1.30 N ATOM 181 CA SER A 13 5.982 -0.559 -3.629 1.00 1.47 C ATOM 182 C SER A 13 5.188 -0.515 -4.953 1.00 1.14 C ATOM 183 O SER A 13 4.099 0.017 -5.001 1.00 0.86 O ATOM 184 CB SER A 13 5.877 -1.954 -3.014 1.00 1.79 C ATOM 185 OG SER A 13 5.282 -1.730 -1.744 1.00 0.64 O ATOM 0 HA SER A 13 7.025 -0.321 -3.838 1.00 1.47 H new ATOM 0 HB2 SER A 13 5.267 -2.616 -3.629 1.00 1.79 H new ATOM 0 HB3 SER A 13 6.857 -2.422 -2.918 1.00 1.79 H new ATOM 0 HG SER A 13 4.883 -0.835 -1.723 1.00 0.64 H new ATOM 191 N PRO A 14 5.759 -1.081 -6.009 1.00 1.30 N ATOM 192 CA PRO A 14 5.095 -1.109 -7.323 1.00 1.22 C ATOM 193 C PRO A 14 3.776 -1.892 -7.260 1.00 0.92 C ATOM 194 O PRO A 14 2.844 -1.606 -7.987 1.00 0.90 O ATOM 195 CB PRO A 14 6.079 -1.823 -8.257 1.00 1.64 C ATOM 196 CG PRO A 14 7.278 -2.306 -7.388 1.00 1.93 C ATOM 197 CD PRO A 14 7.088 -1.724 -5.978 1.00 1.72 C ATOM 0 HA PRO A 14 4.849 -0.103 -7.664 1.00 1.22 H new ATOM 0 HB2 PRO A 14 5.597 -2.668 -8.749 1.00 1.64 H new ATOM 0 HB3 PRO A 14 6.421 -1.149 -9.042 1.00 1.64 H new ATOM 0 HG2 PRO A 14 7.312 -3.395 -7.352 1.00 1.93 H new ATOM 0 HG3 PRO A 14 8.222 -1.971 -7.817 1.00 1.93 H new ATOM 0 HD2 PRO A 14 7.132 -2.505 -5.219 1.00 1.72 H new ATOM 0 HD3 PRO A 14 7.870 -1.003 -5.739 1.00 1.72 H new ATOM 205 N ALA A 15 3.728 -2.865 -6.392 1.00 0.84 N ATOM 206 CA ALA A 15 2.488 -3.689 -6.279 1.00 0.67 C ATOM 207 C ALA A 15 1.394 -2.935 -5.512 1.00 0.23 C ATOM 208 O ALA A 15 0.408 -3.518 -5.114 1.00 0.58 O ATOM 209 CB ALA A 15 2.820 -4.987 -5.546 1.00 0.80 C ATOM 0 H ALA A 15 4.486 -3.125 -5.761 1.00 0.84 H new ATOM 0 HA ALA A 15 2.117 -3.903 -7.281 1.00 0.67 H new ATOM 0 HB1 ALA A 15 1.920 -5.596 -5.459 1.00 0.80 H new ATOM 0 HB2 ALA A 15 3.577 -5.537 -6.105 1.00 0.80 H new ATOM 0 HB3 ALA A 15 3.200 -4.756 -4.551 1.00 0.80 H new ATOM 215 N ILE A 16 1.586 -1.657 -5.320 1.00 0.41 N ATOM 216 CA ILE A 16 0.551 -0.870 -4.580 1.00 0.47 C ATOM 217 C ILE A 16 -0.597 -0.492 -5.524 1.00 0.71 C ATOM 218 O ILE A 16 -1.754 -0.648 -5.187 1.00 0.63 O ATOM 219 CB ILE A 16 1.190 0.399 -4.007 1.00 0.71 C ATOM 220 CG1 ILE A 16 0.162 1.132 -3.136 1.00 1.03 C ATOM 221 CG2 ILE A 16 1.626 1.314 -5.152 1.00 0.83 C ATOM 222 CD1 ILE A 16 0.797 2.405 -2.571 1.00 1.36 C ATOM 0 H ILE A 16 2.399 -1.129 -5.636 1.00 0.41 H new ATOM 0 HA ILE A 16 0.153 -1.476 -3.766 1.00 0.47 H new ATOM 0 HB ILE A 16 2.059 0.131 -3.406 1.00 0.71 H new ATOM 0 HG12 ILE A 16 -0.720 1.382 -3.726 1.00 1.03 H new ATOM 0 HG13 ILE A 16 -0.171 0.486 -2.324 1.00 1.03 H new ATOM 0 HG21 ILE A 16 2.080 2.217 -4.744 1.00 0.83 H new ATOM 0 HG22 ILE A 16 2.351 0.794 -5.778 1.00 0.83 H new ATOM 0 HG23 ILE A 16 0.757 1.585 -5.752 1.00 0.83 H new ATOM 0 HD11 ILE A 16 0.070 2.930 -1.951 1.00 1.36 H new ATOM 0 HD12 ILE A 16 1.666 2.141 -1.968 1.00 1.36 H new ATOM 0 HD13 ILE A 16 1.108 3.052 -3.392 1.00 1.36 H new ATOM 234 N ARG A 17 -0.254 -0.006 -6.685 1.00 1.16 N ATOM 235 CA ARG A 17 -1.319 0.375 -7.657 1.00 1.54 C ATOM 236 C ARG A 17 -2.024 -0.883 -8.165 1.00 1.66 C ATOM 237 O ARG A 17 -3.130 -0.821 -8.667 1.00 1.84 O ATOM 238 CB ARG A 17 -0.683 1.115 -8.835 1.00 1.78 C ATOM 239 CG ARG A 17 -0.469 2.584 -8.456 1.00 1.93 C ATOM 240 CD ARG A 17 -1.636 3.417 -8.989 1.00 3.06 C ATOM 241 NE ARG A 17 -2.916 2.828 -8.502 1.00 3.94 N ATOM 242 CZ ARG A 17 -3.895 3.620 -8.158 1.00 5.20 C ATOM 243 NH1 ARG A 17 -4.712 4.047 -9.081 1.00 5.83 N ATOM 244 NH2 ARG A 17 -4.024 3.957 -6.905 1.00 5.99 N ATOM 0 H ARG A 17 0.704 0.143 -7.001 1.00 1.16 H new ATOM 0 HA ARG A 17 -2.047 1.022 -7.167 1.00 1.54 H new ATOM 0 HB2 ARG A 17 0.269 0.653 -9.098 1.00 1.78 H new ATOM 0 HB3 ARG A 17 -1.325 1.044 -9.713 1.00 1.78 H new ATOM 0 HG2 ARG A 17 -0.399 2.686 -7.373 1.00 1.93 H new ATOM 0 HG3 ARG A 17 0.471 2.946 -8.872 1.00 1.93 H new ATOM 0 HD2 ARG A 17 -1.545 4.450 -8.653 1.00 3.06 H new ATOM 0 HD3 ARG A 17 -1.620 3.433 -10.079 1.00 3.06 H new ATOM 0 HE ARG A 17 -3.026 1.816 -8.438 1.00 3.94 H new ATOM 0 HH11 ARG A 17 -4.580 3.761 -10.051 1.00 5.83 H new ATOM 0 HH12 ARG A 17 -5.483 4.667 -8.833 1.00 5.83 H new ATOM 0 HH21 ARG A 17 -3.366 3.603 -6.211 1.00 5.99 H new ATOM 0 HH22 ARG A 17 -4.783 4.575 -6.619 1.00 5.99 H new ATOM 258 N ARG A 18 -1.364 -2.002 -8.020 1.00 1.61 N ATOM 259 CA ARG A 18 -1.971 -3.283 -8.483 1.00 1.72 C ATOM 260 C ARG A 18 -2.565 -4.044 -7.293 1.00 1.56 C ATOM 261 O ARG A 18 -3.339 -4.964 -7.466 1.00 1.83 O ATOM 262 CB ARG A 18 -0.891 -4.135 -9.146 1.00 1.74 C ATOM 263 CG ARG A 18 -0.538 -3.526 -10.506 1.00 1.97 C ATOM 264 CD ARG A 18 -1.373 -4.208 -11.592 1.00 3.03 C ATOM 265 NE ARG A 18 -1.448 -3.310 -12.780 1.00 4.16 N ATOM 266 CZ ARG A 18 -0.915 -3.693 -13.907 1.00 4.39 C ATOM 267 NH1 ARG A 18 0.350 -4.010 -13.931 1.00 3.56 N ATOM 268 NH2 ARG A 18 -1.666 -3.747 -14.973 1.00 5.64 N ATOM 0 H ARG A 18 -0.437 -2.084 -7.604 1.00 1.61 H new ATOM 0 HA ARG A 18 -2.766 -3.069 -9.197 1.00 1.72 H new ATOM 0 HB2 ARG A 18 -0.005 -4.179 -8.512 1.00 1.74 H new ATOM 0 HB3 ARG A 18 -1.244 -5.158 -9.272 1.00 1.74 H new ATOM 0 HG2 ARG A 18 -0.733 -2.454 -10.500 1.00 1.97 H new ATOM 0 HG3 ARG A 18 0.525 -3.656 -10.712 1.00 1.97 H new ATOM 0 HD2 ARG A 18 -0.924 -5.162 -11.869 1.00 3.03 H new ATOM 0 HD3 ARG A 18 -2.374 -4.423 -11.218 1.00 3.03 H new ATOM 0 HE ARG A 18 -1.912 -2.404 -12.712 1.00 4.16 H new ATOM 0 HH11 ARG A 18 0.906 -3.956 -13.077 1.00 3.56 H new ATOM 0 HH12 ARG A 18 0.784 -4.312 -14.804 1.00 3.56 H new ATOM 0 HH21 ARG A 18 -2.652 -3.492 -14.916 1.00 5.64 H new ATOM 0 HH22 ARG A 18 -1.267 -4.044 -15.863 1.00 5.64 H new ATOM 282 N LEU A 19 -2.190 -3.643 -6.106 1.00 1.19 N ATOM 283 CA LEU A 19 -2.730 -4.334 -4.896 1.00 1.07 C ATOM 284 C LEU A 19 -4.243 -4.530 -5.044 1.00 1.01 C ATOM 285 O LEU A 19 -4.806 -5.471 -4.520 1.00 1.08 O ATOM 286 CB LEU A 19 -2.434 -3.480 -3.658 1.00 1.07 C ATOM 287 CG LEU A 19 -2.756 -4.284 -2.392 1.00 1.03 C ATOM 288 CD1 LEU A 19 -1.475 -4.944 -1.876 1.00 1.07 C ATOM 289 CD2 LEU A 19 -3.301 -3.338 -1.320 1.00 1.03 C ATOM 0 H LEU A 19 -1.542 -2.877 -5.922 1.00 1.19 H new ATOM 0 HA LEU A 19 -2.257 -5.310 -4.788 1.00 1.07 H new ATOM 0 HB2 LEU A 19 -1.387 -3.178 -3.653 1.00 1.07 H new ATOM 0 HB3 LEU A 19 -3.029 -2.567 -3.683 1.00 1.07 H new ATOM 0 HG LEU A 19 -3.498 -5.049 -2.620 1.00 1.03 H new ATOM 0 HD11 LEU A 19 -1.698 -5.517 -0.976 1.00 1.07 H new ATOM 0 HD12 LEU A 19 -1.076 -5.610 -2.641 1.00 1.07 H new ATOM 0 HD13 LEU A 19 -0.738 -4.175 -1.643 1.00 1.07 H new ATOM 0 HD21 LEU A 19 -3.532 -3.905 -0.418 1.00 1.03 H new ATOM 0 HD22 LEU A 19 -2.553 -2.579 -1.091 1.00 1.03 H new ATOM 0 HD23 LEU A 19 -4.207 -2.856 -1.687 1.00 1.03 H new ATOM 301 N LEU A 20 -4.866 -3.634 -5.758 1.00 0.91 N ATOM 302 CA LEU A 20 -6.341 -3.751 -5.957 1.00 0.88 C ATOM 303 C LEU A 20 -6.659 -4.978 -6.821 1.00 0.93 C ATOM 304 O LEU A 20 -7.378 -5.864 -6.406 1.00 1.22 O ATOM 305 CB LEU A 20 -6.854 -2.492 -6.658 1.00 0.76 C ATOM 306 CG LEU A 20 -7.249 -1.449 -5.608 1.00 1.10 C ATOM 307 CD1 LEU A 20 -7.099 -0.050 -6.209 1.00 1.23 C ATOM 308 CD2 LEU A 20 -8.711 -1.667 -5.202 1.00 1.11 C ATOM 0 H LEU A 20 -4.425 -2.833 -6.209 1.00 0.91 H new ATOM 0 HA LEU A 20 -6.827 -3.862 -4.988 1.00 0.88 H new ATOM 0 HB2 LEU A 20 -6.083 -2.089 -7.315 1.00 0.76 H new ATOM 0 HB3 LEU A 20 -7.712 -2.736 -7.285 1.00 0.76 H new ATOM 0 HG LEU A 20 -6.606 -1.547 -4.733 1.00 1.10 H new ATOM 0 HD11 LEU A 20 -7.379 0.697 -5.466 1.00 1.23 H new ATOM 0 HD12 LEU A 20 -6.063 0.108 -6.510 1.00 1.23 H new ATOM 0 HD13 LEU A 20 -7.748 0.043 -7.080 1.00 1.23 H new ATOM 0 HD21 LEU A 20 -8.995 -0.926 -4.455 1.00 1.11 H new ATOM 0 HD22 LEU A 20 -9.351 -1.563 -6.078 1.00 1.11 H new ATOM 0 HD23 LEU A 20 -8.827 -2.667 -4.784 1.00 1.11 H new ATOM 320 N ALA A 21 -6.113 -5.000 -8.006 1.00 1.00 N ATOM 321 CA ALA A 21 -6.371 -6.156 -8.912 1.00 1.01 C ATOM 322 C ALA A 21 -5.852 -7.453 -8.281 1.00 0.98 C ATOM 323 O ALA A 21 -6.431 -8.506 -8.457 1.00 1.30 O ATOM 324 CB ALA A 21 -5.661 -5.916 -10.243 1.00 1.07 C ATOM 0 H ALA A 21 -5.504 -4.274 -8.384 1.00 1.00 H new ATOM 0 HA ALA A 21 -7.445 -6.251 -9.075 1.00 1.01 H new ATOM 0 HB1 ALA A 21 -5.845 -6.758 -10.911 1.00 1.07 H new ATOM 0 HB2 ALA A 21 -6.041 -5.002 -10.698 1.00 1.07 H new ATOM 0 HB3 ALA A 21 -4.589 -5.817 -10.071 1.00 1.07 H new ATOM 330 N GLU A 22 -4.769 -7.349 -7.559 1.00 0.85 N ATOM 331 CA GLU A 22 -4.202 -8.568 -6.911 1.00 1.03 C ATOM 332 C GLU A 22 -5.289 -9.290 -6.108 1.00 0.93 C ATOM 333 O GLU A 22 -5.345 -10.504 -6.088 1.00 1.03 O ATOM 334 CB GLU A 22 -3.065 -8.156 -5.978 1.00 1.29 C ATOM 335 CG GLU A 22 -2.039 -9.288 -5.907 1.00 1.63 C ATOM 336 CD GLU A 22 -2.727 -10.564 -5.421 1.00 1.04 C ATOM 337 OE1 GLU A 22 -3.360 -10.476 -4.382 1.00 2.42 O ATOM 338 OE2 GLU A 22 -2.581 -11.557 -6.115 1.00 1.07 O ATOM 0 H GLU A 22 -4.257 -6.483 -7.391 1.00 0.85 H new ATOM 0 HA GLU A 22 -3.824 -9.243 -7.679 1.00 1.03 H new ATOM 0 HB2 GLU A 22 -2.593 -7.243 -6.341 1.00 1.29 H new ATOM 0 HB3 GLU A 22 -3.455 -7.939 -4.983 1.00 1.29 H new ATOM 0 HG2 GLU A 22 -1.593 -9.452 -6.888 1.00 1.63 H new ATOM 0 HG3 GLU A 22 -1.229 -9.018 -5.230 1.00 1.63 H new ATOM 345 N HIS A 23 -6.128 -8.525 -5.464 1.00 0.80 N ATOM 346 CA HIS A 23 -7.221 -9.145 -4.657 1.00 0.74 C ATOM 347 C HIS A 23 -8.531 -9.130 -5.451 1.00 0.59 C ATOM 348 O HIS A 23 -9.557 -9.574 -4.973 1.00 0.71 O ATOM 349 CB HIS A 23 -7.398 -8.350 -3.363 1.00 0.69 C ATOM 350 CG HIS A 23 -6.044 -8.220 -2.662 1.00 0.99 C ATOM 351 ND1 HIS A 23 -5.307 -9.182 -2.342 1.00 1.20 N ATOM 352 CD2 HIS A 23 -5.368 -7.087 -2.249 1.00 1.17 C ATOM 353 CE1 HIS A 23 -4.243 -8.778 -1.773 1.00 1.43 C ATOM 354 NE2 HIS A 23 -4.196 -7.453 -1.671 1.00 1.44 N ATOM 0 H HIS A 23 -6.106 -7.505 -5.460 1.00 0.80 H new ATOM 0 HA HIS A 23 -6.960 -10.177 -4.425 1.00 0.74 H new ATOM 0 HB2 HIS A 23 -7.804 -7.362 -3.582 1.00 0.69 H new ATOM 0 HB3 HIS A 23 -8.113 -8.851 -2.710 1.00 0.69 H new ATOM 0 HD2 HIS A 23 -5.717 -6.072 -2.368 1.00 1.17 H new ATOM 0 HE1 HIS A 23 -3.466 -9.437 -1.414 1.00 1.43 H new ATOM 0 HE2 HIS A 23 -3.469 -6.865 -1.264 1.00 1.44 H new ATOM 362 N ASN A 24 -8.468 -8.619 -6.651 1.00 0.50 N ATOM 363 CA ASN A 24 -9.697 -8.568 -7.495 1.00 0.79 C ATOM 364 C ASN A 24 -10.822 -7.840 -6.751 1.00 0.73 C ATOM 365 O ASN A 24 -11.809 -8.439 -6.375 1.00 0.93 O ATOM 366 CB ASN A 24 -10.141 -9.992 -7.821 1.00 1.17 C ATOM 367 CG ASN A 24 -11.211 -9.951 -8.914 1.00 1.07 C ATOM 368 OD1 ASN A 24 -11.062 -9.127 -9.915 1.00 2.11 O flip ATOM 369 ND2 ASN A 24 -12.192 -10.667 -8.866 1.00 0.88 N flip ATOM 0 H ASN A 24 -7.626 -8.237 -7.081 1.00 0.50 H new ATOM 0 HA ASN A 24 -9.476 -8.028 -8.415 1.00 0.79 H new ATOM 0 HB2 ASN A 24 -9.288 -10.584 -8.153 1.00 1.17 H new ATOM 0 HB3 ASN A 24 -10.536 -10.475 -6.928 1.00 1.17 H new ATOM 0 HD21 ASN A 24 -12.314 -11.313 -8.086 1.00 0.88 H new ATOM 0 HD22 ASN A 24 -12.893 -10.622 -9.605 1.00 0.88 H new ATOM 376 N LEU A 25 -10.646 -6.559 -6.558 1.00 0.61 N ATOM 377 CA LEU A 25 -11.692 -5.771 -5.841 1.00 0.74 C ATOM 378 C LEU A 25 -11.855 -4.394 -6.494 1.00 0.74 C ATOM 379 O LEU A 25 -10.910 -3.835 -7.014 1.00 0.77 O ATOM 380 CB LEU A 25 -11.273 -5.595 -4.382 1.00 0.80 C ATOM 381 CG LEU A 25 -11.823 -6.762 -3.558 1.00 1.04 C ATOM 382 CD1 LEU A 25 -10.949 -6.957 -2.317 1.00 1.18 C ATOM 383 CD2 LEU A 25 -13.254 -6.441 -3.122 1.00 1.14 C ATOM 0 H LEU A 25 -9.830 -6.028 -6.863 1.00 0.61 H new ATOM 0 HA LEU A 25 -12.642 -6.303 -5.894 1.00 0.74 H new ATOM 0 HB2 LEU A 25 -10.186 -5.559 -4.305 1.00 0.80 H new ATOM 0 HB3 LEU A 25 -11.651 -4.649 -3.994 1.00 0.80 H new ATOM 0 HG LEU A 25 -11.818 -7.672 -4.158 1.00 1.04 H new ATOM 0 HD11 LEU A 25 -11.336 -7.787 -1.726 1.00 1.18 H new ATOM 0 HD12 LEU A 25 -9.926 -7.176 -2.623 1.00 1.18 H new ATOM 0 HD13 LEU A 25 -10.962 -6.047 -1.717 1.00 1.18 H new ATOM 0 HD21 LEU A 25 -13.650 -7.270 -2.535 1.00 1.14 H new ATOM 0 HD22 LEU A 25 -13.255 -5.534 -2.517 1.00 1.14 H new ATOM 0 HD23 LEU A 25 -13.878 -6.290 -4.003 1.00 1.14 H new ATOM 395 N ASP A 26 -13.053 -3.877 -6.454 1.00 0.73 N ATOM 396 CA ASP A 26 -13.295 -2.539 -7.069 1.00 0.75 C ATOM 397 C ASP A 26 -13.005 -1.428 -6.051 1.00 0.74 C ATOM 398 O ASP A 26 -13.647 -1.344 -5.023 1.00 0.69 O ATOM 399 CB ASP A 26 -14.752 -2.451 -7.518 1.00 0.78 C ATOM 400 CG ASP A 26 -15.234 -3.838 -7.948 1.00 1.41 C ATOM 401 OD1 ASP A 26 -14.534 -4.427 -8.756 1.00 1.91 O ATOM 402 OD2 ASP A 26 -16.273 -4.231 -7.445 1.00 2.09 O ATOM 0 H ASP A 26 -13.868 -4.317 -6.027 1.00 0.73 H new ATOM 0 HA ASP A 26 -12.634 -2.413 -7.926 1.00 0.75 H new ATOM 0 HB2 ASP A 26 -15.373 -2.074 -6.705 1.00 0.78 H new ATOM 0 HB3 ASP A 26 -14.848 -1.748 -8.345 1.00 0.78 H new ATOM 407 N ALA A 27 -12.044 -0.602 -6.363 1.00 0.80 N ATOM 408 CA ALA A 27 -11.700 0.507 -5.426 1.00 0.80 C ATOM 409 C ALA A 27 -12.906 1.436 -5.241 1.00 0.74 C ATOM 410 O ALA A 27 -12.928 2.257 -4.345 1.00 0.74 O ATOM 411 CB ALA A 27 -10.529 1.302 -6.000 1.00 0.87 C ATOM 0 H ALA A 27 -11.487 -0.645 -7.216 1.00 0.80 H new ATOM 0 HA ALA A 27 -11.426 0.087 -4.458 1.00 0.80 H new ATOM 0 HB1 ALA A 27 -10.273 2.114 -5.320 1.00 0.87 H new ATOM 0 HB2 ALA A 27 -9.668 0.645 -6.122 1.00 0.87 H new ATOM 0 HB3 ALA A 27 -10.810 1.715 -6.969 1.00 0.87 H new ATOM 417 N SER A 28 -13.881 1.286 -6.094 1.00 0.73 N ATOM 418 CA SER A 28 -15.092 2.153 -5.983 1.00 0.69 C ATOM 419 C SER A 28 -15.618 2.145 -4.544 1.00 0.42 C ATOM 420 O SER A 28 -16.124 3.139 -4.060 1.00 0.39 O ATOM 421 CB SER A 28 -16.173 1.624 -6.924 1.00 0.81 C ATOM 422 OG SER A 28 -15.800 2.126 -8.199 1.00 1.13 O ATOM 0 H SER A 28 -13.895 0.609 -6.856 1.00 0.73 H new ATOM 0 HA SER A 28 -14.829 3.175 -6.256 1.00 0.69 H new ATOM 0 HB2 SER A 28 -16.207 0.535 -6.919 1.00 0.81 H new ATOM 0 HB3 SER A 28 -17.163 1.975 -6.631 1.00 0.81 H new ATOM 0 HG SER A 28 -16.449 1.828 -8.870 1.00 1.13 H new ATOM 428 N ALA A 29 -15.490 1.022 -3.891 1.00 0.32 N ATOM 429 CA ALA A 29 -15.979 0.933 -2.485 1.00 0.32 C ATOM 430 C ALA A 29 -14.885 1.388 -1.515 1.00 0.62 C ATOM 431 O ALA A 29 -15.156 1.708 -0.374 1.00 0.81 O ATOM 432 CB ALA A 29 -16.362 -0.514 -2.180 1.00 0.26 C ATOM 0 H ALA A 29 -15.072 0.170 -4.265 1.00 0.32 H new ATOM 0 HA ALA A 29 -16.847 1.581 -2.365 1.00 0.32 H new ATOM 0 HB1 ALA A 29 -16.721 -0.587 -1.153 1.00 0.26 H new ATOM 0 HB2 ALA A 29 -17.149 -0.834 -2.863 1.00 0.26 H new ATOM 0 HB3 ALA A 29 -15.490 -1.156 -2.306 1.00 0.26 H new ATOM 438 N ILE A 30 -13.670 1.407 -1.989 1.00 0.78 N ATOM 439 CA ILE A 30 -12.544 1.840 -1.109 1.00 1.11 C ATOM 440 C ILE A 30 -12.243 3.325 -1.339 1.00 1.39 C ATOM 441 O ILE A 30 -11.414 3.675 -2.154 1.00 1.89 O ATOM 442 CB ILE A 30 -11.298 1.006 -1.440 1.00 1.18 C ATOM 443 CG1 ILE A 30 -11.629 -0.499 -1.309 1.00 0.79 C ATOM 444 CG2 ILE A 30 -10.153 1.383 -0.483 1.00 1.55 C ATOM 445 CD1 ILE A 30 -12.204 -0.801 0.082 1.00 0.74 C ATOM 0 H ILE A 30 -13.408 1.144 -2.939 1.00 0.78 H new ATOM 0 HA ILE A 30 -12.821 1.692 -0.065 1.00 1.11 H new ATOM 0 HB ILE A 30 -10.985 1.211 -2.464 1.00 1.18 H new ATOM 0 HG12 ILE A 30 -12.347 -0.788 -2.077 1.00 0.79 H new ATOM 0 HG13 ILE A 30 -10.729 -1.092 -1.474 1.00 0.79 H new ATOM 0 HG21 ILE A 30 -9.270 0.789 -0.720 1.00 1.55 H new ATOM 0 HG22 ILE A 30 -9.919 2.442 -0.595 1.00 1.55 H new ATOM 0 HG23 ILE A 30 -10.458 1.185 0.545 1.00 1.55 H new ATOM 0 HD11 ILE A 30 -12.432 -1.864 0.159 1.00 0.74 H new ATOM 0 HD12 ILE A 30 -11.473 -0.531 0.844 1.00 0.74 H new ATOM 0 HD13 ILE A 30 -13.116 -0.223 0.232 1.00 0.74 H new ATOM 457 N LYS A 31 -12.928 4.166 -0.611 1.00 1.43 N ATOM 458 CA LYS A 31 -12.697 5.631 -0.771 1.00 1.69 C ATOM 459 C LYS A 31 -11.275 5.993 -0.331 1.00 1.39 C ATOM 460 O LYS A 31 -10.932 5.871 0.828 1.00 1.01 O ATOM 461 CB LYS A 31 -13.705 6.392 0.087 1.00 2.01 C ATOM 462 CG LYS A 31 -14.750 7.044 -0.820 1.00 3.19 C ATOM 463 CD LYS A 31 -15.861 7.643 0.046 1.00 3.28 C ATOM 464 CE LYS A 31 -17.009 8.102 -0.856 1.00 4.51 C ATOM 465 NZ LYS A 31 -16.589 8.087 -2.286 1.00 5.74 N ATOM 0 H LYS A 31 -13.631 3.906 0.081 1.00 1.43 H new ATOM 0 HA LYS A 31 -12.821 5.902 -1.819 1.00 1.69 H new ATOM 0 HB2 LYS A 31 -14.189 5.713 0.789 1.00 2.01 H new ATOM 0 HB3 LYS A 31 -13.195 7.152 0.679 1.00 2.01 H new ATOM 0 HG2 LYS A 31 -14.287 7.821 -1.429 1.00 3.19 H new ATOM 0 HG3 LYS A 31 -15.165 6.306 -1.507 1.00 3.19 H new ATOM 0 HD2 LYS A 31 -16.219 6.904 0.763 1.00 3.28 H new ATOM 0 HD3 LYS A 31 -15.476 8.485 0.622 1.00 3.28 H new ATOM 0 HE2 LYS A 31 -17.871 7.449 -0.717 1.00 4.51 H new ATOM 0 HE3 LYS A 31 -17.321 9.107 -0.573 1.00 4.51 H new ATOM 0 HZ1 LYS A 31 -17.321 8.542 -2.868 1.00 5.74 H new ATOM 0 HZ2 LYS A 31 -15.693 8.604 -2.390 1.00 5.74 H new ATOM 0 HZ3 LYS A 31 -16.460 7.104 -2.600 1.00 5.74 H new ATOM 479 N GLY A 32 -10.479 6.431 -1.267 1.00 1.73 N ATOM 480 CA GLY A 32 -9.079 6.805 -0.920 1.00 1.50 C ATOM 481 C GLY A 32 -9.064 8.072 -0.063 1.00 1.39 C ATOM 482 O GLY A 32 -9.960 8.888 -0.144 1.00 1.01 O ATOM 0 H GLY A 32 -10.734 6.545 -2.248 1.00 1.73 H new ATOM 0 HA2 GLY A 32 -8.600 5.988 -0.381 1.00 1.50 H new ATOM 0 HA3 GLY A 32 -8.502 6.967 -1.831 1.00 1.50 H new ATOM 486 N THR A 33 -8.041 8.207 0.740 1.00 1.86 N ATOM 487 CA THR A 33 -7.940 9.414 1.616 1.00 1.79 C ATOM 488 C THR A 33 -6.506 9.953 1.608 1.00 1.84 C ATOM 489 O THR A 33 -6.200 10.901 0.913 1.00 2.82 O ATOM 490 CB THR A 33 -8.332 9.031 3.046 1.00 1.69 C ATOM 491 OG1 THR A 33 -7.717 7.764 3.263 1.00 1.72 O ATOM 492 CG2 THR A 33 -9.832 8.777 3.168 1.00 1.55 C ATOM 0 H THR A 33 -7.275 7.539 0.828 1.00 1.86 H new ATOM 0 HA THR A 33 -8.611 10.187 1.241 1.00 1.79 H new ATOM 0 HB THR A 33 -8.042 9.823 3.736 1.00 1.69 H new ATOM 0 HG1 THR A 33 -7.924 7.451 4.168 1.00 1.72 H new ATOM 0 HG21 THR A 33 -10.073 8.508 4.196 1.00 1.55 H new ATOM 0 HG22 THR A 33 -10.377 9.679 2.892 1.00 1.55 H new ATOM 0 HG23 THR A 33 -10.118 7.962 2.503 1.00 1.55 H new ATOM 500 N GLY A 34 -5.657 9.333 2.382 1.00 1.30 N ATOM 501 CA GLY A 34 -4.242 9.795 2.431 1.00 1.37 C ATOM 502 C GLY A 34 -4.185 11.314 2.602 1.00 1.36 C ATOM 503 O GLY A 34 -5.198 11.962 2.778 1.00 1.26 O ATOM 0 H GLY A 34 -5.879 8.535 2.977 1.00 1.30 H new ATOM 0 HA2 GLY A 34 -3.722 9.310 3.257 1.00 1.37 H new ATOM 0 HA3 GLY A 34 -3.726 9.506 1.516 1.00 1.37 H new ATOM 507 N VAL A 35 -2.998 11.853 2.546 1.00 1.46 N ATOM 508 CA VAL A 35 -2.854 13.330 2.702 1.00 1.48 C ATOM 509 C VAL A 35 -3.172 14.035 1.380 1.00 1.79 C ATOM 510 O VAL A 35 -2.290 14.550 0.721 1.00 2.50 O ATOM 511 CB VAL A 35 -1.421 13.650 3.120 1.00 1.72 C ATOM 512 CG1 VAL A 35 -1.374 15.053 3.728 1.00 1.98 C ATOM 513 CG2 VAL A 35 -0.961 12.632 4.166 1.00 1.70 C ATOM 0 H VAL A 35 -2.128 11.341 2.400 1.00 1.46 H new ATOM 0 HA VAL A 35 -3.550 13.681 3.464 1.00 1.48 H new ATOM 0 HB VAL A 35 -0.766 13.604 2.250 1.00 1.72 H new ATOM 0 HG11 VAL A 35 -0.352 15.286 4.028 1.00 1.98 H new ATOM 0 HG12 VAL A 35 -1.710 15.781 2.990 1.00 1.98 H new ATOM 0 HG13 VAL A 35 -2.026 15.094 4.600 1.00 1.98 H new ATOM 0 HG21 VAL A 35 0.062 12.857 4.467 1.00 1.70 H new ATOM 0 HG22 VAL A 35 -1.615 12.684 5.036 1.00 1.70 H new ATOM 0 HG23 VAL A 35 -1.002 11.629 3.740 1.00 1.70 H new ATOM 523 N GLY A 36 -4.427 14.046 1.021 1.00 1.34 N ATOM 524 CA GLY A 36 -4.822 14.712 -0.253 1.00 1.62 C ATOM 525 C GLY A 36 -5.949 13.935 -0.934 1.00 1.42 C ATOM 526 O GLY A 36 -7.026 14.456 -1.150 1.00 1.02 O ATOM 0 H GLY A 36 -5.191 13.626 1.550 1.00 1.34 H new ATOM 0 HA2 GLY A 36 -5.146 15.733 -0.052 1.00 1.62 H new ATOM 0 HA3 GLY A 36 -3.962 14.776 -0.919 1.00 1.62 H new ATOM 530 N GLY A 37 -5.679 12.701 -1.259 1.00 2.09 N ATOM 531 CA GLY A 37 -6.723 11.874 -1.927 1.00 2.00 C ATOM 532 C GLY A 37 -6.083 10.688 -2.652 1.00 1.95 C ATOM 533 O GLY A 37 -6.555 10.266 -3.690 1.00 2.05 O ATOM 0 H GLY A 37 -4.788 12.232 -1.093 1.00 2.09 H new ATOM 0 HA2 GLY A 37 -7.438 11.513 -1.188 1.00 2.00 H new ATOM 0 HA3 GLY A 37 -7.280 12.485 -2.637 1.00 2.00 H new ATOM 537 N ARG A 38 -5.020 10.176 -2.088 1.00 1.84 N ATOM 538 CA ARG A 38 -4.332 9.015 -2.728 1.00 1.84 C ATOM 539 C ARG A 38 -4.719 7.714 -2.019 1.00 1.60 C ATOM 540 O ARG A 38 -4.834 7.673 -0.810 1.00 1.48 O ATOM 541 CB ARG A 38 -2.819 9.218 -2.633 1.00 2.00 C ATOM 542 CG ARG A 38 -2.478 10.650 -3.049 1.00 1.56 C ATOM 543 CD ARG A 38 -2.269 11.504 -1.796 1.00 1.39 C ATOM 544 NE ARG A 38 -0.912 11.229 -1.242 1.00 2.43 N ATOM 545 CZ ARG A 38 -0.790 10.445 -0.207 1.00 3.48 C ATOM 546 NH1 ARG A 38 -1.041 10.924 0.980 1.00 4.54 N ATOM 547 NH2 ARG A 38 -0.420 9.207 -0.393 1.00 4.05 N ATOM 0 H ARG A 38 -4.601 10.508 -1.219 1.00 1.84 H new ATOM 0 HA ARG A 38 -4.634 8.949 -3.773 1.00 1.84 H new ATOM 0 HB2 ARG A 38 -2.478 9.031 -1.615 1.00 2.00 H new ATOM 0 HB3 ARG A 38 -2.303 8.506 -3.278 1.00 2.00 H new ATOM 0 HG2 ARG A 38 -1.577 10.658 -3.663 1.00 1.56 H new ATOM 0 HG3 ARG A 38 -3.282 11.066 -3.657 1.00 1.56 H new ATOM 0 HD2 ARG A 38 -2.369 12.562 -2.040 1.00 1.39 H new ATOM 0 HD3 ARG A 38 -3.033 11.275 -1.053 1.00 1.39 H new ATOM 0 HE ARG A 38 -0.087 11.650 -1.669 1.00 2.43 H new ATOM 0 HH11 ARG A 38 -1.327 11.897 1.087 1.00 4.54 H new ATOM 0 HH12 ARG A 38 -0.951 10.325 1.801 1.00 4.54 H new ATOM 0 HH21 ARG A 38 -0.232 8.867 -1.336 1.00 4.05 H new ATOM 0 HH22 ARG A 38 -0.319 8.579 0.405 1.00 4.05 H new ATOM 561 N LEU A 39 -4.910 6.677 -2.788 1.00 1.54 N ATOM 562 CA LEU A 39 -5.291 5.371 -2.174 1.00 1.32 C ATOM 563 C LEU A 39 -4.139 4.840 -1.314 1.00 1.12 C ATOM 564 O LEU A 39 -3.138 4.382 -1.827 1.00 1.50 O ATOM 565 CB LEU A 39 -5.614 4.368 -3.293 1.00 1.57 C ATOM 566 CG LEU A 39 -5.737 2.949 -2.711 1.00 1.67 C ATOM 567 CD1 LEU A 39 -6.679 2.967 -1.503 1.00 1.70 C ATOM 568 CD2 LEU A 39 -6.316 2.019 -3.780 1.00 1.53 C ATOM 0 H LEU A 39 -4.820 6.675 -3.804 1.00 1.54 H new ATOM 0 HA LEU A 39 -6.166 5.507 -1.539 1.00 1.32 H new ATOM 0 HB2 LEU A 39 -6.544 4.649 -3.787 1.00 1.57 H new ATOM 0 HB3 LEU A 39 -4.831 4.392 -4.051 1.00 1.57 H new ATOM 0 HG LEU A 39 -4.753 2.597 -2.401 1.00 1.67 H new ATOM 0 HD11 LEU A 39 -6.764 1.961 -1.093 1.00 1.70 H new ATOM 0 HD12 LEU A 39 -6.281 3.637 -0.741 1.00 1.70 H new ATOM 0 HD13 LEU A 39 -7.663 3.316 -1.814 1.00 1.70 H new ATOM 0 HD21 LEU A 39 -6.406 1.011 -3.375 1.00 1.53 H new ATOM 0 HD22 LEU A 39 -7.300 2.379 -4.081 1.00 1.53 H new ATOM 0 HD23 LEU A 39 -5.655 2.004 -4.646 1.00 1.53 H new ATOM 580 N THR A 40 -4.306 4.915 -0.022 1.00 0.65 N ATOM 581 CA THR A 40 -3.231 4.418 0.886 1.00 0.65 C ATOM 582 C THR A 40 -3.281 2.889 0.973 1.00 0.61 C ATOM 583 O THR A 40 -4.139 2.259 0.388 1.00 0.57 O ATOM 584 CB THR A 40 -3.438 5.018 2.279 1.00 0.69 C ATOM 585 OG1 THR A 40 -4.369 4.146 2.914 1.00 0.89 O ATOM 586 CG2 THR A 40 -4.138 6.372 2.208 1.00 0.98 C ATOM 0 H THR A 40 -5.131 5.295 0.442 1.00 0.65 H new ATOM 0 HA THR A 40 -2.259 4.717 0.494 1.00 0.65 H new ATOM 0 HB THR A 40 -2.477 5.133 2.781 1.00 0.69 H new ATOM 0 HG1 THR A 40 -4.552 4.468 3.821 1.00 0.89 H new ATOM 0 HG21 THR A 40 -4.268 6.768 3.215 1.00 0.98 H new ATOM 0 HG22 THR A 40 -3.533 7.064 1.622 1.00 0.98 H new ATOM 0 HG23 THR A 40 -5.113 6.253 1.736 1.00 0.98 H new ATOM 594 N ARG A 41 -2.359 2.325 1.704 1.00 0.66 N ATOM 595 CA ARG A 41 -2.338 0.839 1.839 1.00 0.65 C ATOM 596 C ARG A 41 -3.150 0.408 3.066 1.00 0.65 C ATOM 597 O ARG A 41 -3.550 -0.733 3.179 1.00 0.77 O ATOM 598 CB ARG A 41 -0.891 0.373 1.995 1.00 0.69 C ATOM 599 CG ARG A 41 -0.825 -1.140 1.776 1.00 0.70 C ATOM 600 CD ARG A 41 0.608 -1.619 2.013 1.00 0.94 C ATOM 601 NE ARG A 41 0.767 -2.979 1.426 1.00 1.56 N ATOM 602 CZ ARG A 41 0.183 -3.996 1.998 1.00 1.95 C ATOM 603 NH1 ARG A 41 0.438 -4.246 3.253 1.00 1.97 N ATOM 604 NH2 ARG A 41 -0.637 -4.729 1.295 1.00 3.16 N ATOM 0 H ARG A 41 -1.626 2.822 2.210 1.00 0.66 H new ATOM 0 HA ARG A 41 -2.780 0.390 0.949 1.00 0.65 H new ATOM 0 HB2 ARG A 41 -0.252 0.885 1.276 1.00 0.69 H new ATOM 0 HB3 ARG A 41 -0.520 0.626 2.988 1.00 0.69 H new ATOM 0 HG2 ARG A 41 -1.508 -1.648 2.456 1.00 0.70 H new ATOM 0 HG3 ARG A 41 -1.141 -1.387 0.763 1.00 0.70 H new ATOM 0 HD2 ARG A 41 1.317 -0.927 1.558 1.00 0.94 H new ATOM 0 HD3 ARG A 41 0.826 -1.642 3.081 1.00 0.94 H new ATOM 0 HE ARG A 41 1.327 -3.114 0.584 1.00 1.56 H new ATOM 0 HH11 ARG A 41 1.085 -3.651 3.770 1.00 1.97 H new ATOM 0 HH12 ARG A 41 -0.009 -5.037 3.717 1.00 1.97 H new ATOM 0 HH21 ARG A 41 -0.812 -4.503 0.316 1.00 3.16 H new ATOM 0 HH22 ARG A 41 -1.103 -5.528 1.725 1.00 3.16 H new ATOM 618 N GLU A 42 -3.378 1.334 3.957 1.00 0.61 N ATOM 619 CA GLU A 42 -4.159 0.996 5.184 1.00 0.74 C ATOM 620 C GLU A 42 -5.654 0.907 4.855 1.00 0.86 C ATOM 621 O GLU A 42 -6.420 0.325 5.597 1.00 1.39 O ATOM 622 CB GLU A 42 -3.932 2.081 6.234 1.00 0.82 C ATOM 623 CG GLU A 42 -2.442 2.149 6.571 1.00 0.64 C ATOM 624 CD GLU A 42 -1.966 3.600 6.471 1.00 1.13 C ATOM 625 OE1 GLU A 42 -2.626 4.428 7.078 1.00 1.36 O ATOM 626 OE2 GLU A 42 -0.972 3.799 5.793 1.00 2.28 O ATOM 0 H GLU A 42 -3.061 2.301 3.891 1.00 0.61 H new ATOM 0 HA GLU A 42 -3.826 0.031 5.567 1.00 0.74 H new ATOM 0 HB2 GLU A 42 -4.277 3.045 5.859 1.00 0.82 H new ATOM 0 HB3 GLU A 42 -4.511 1.862 7.131 1.00 0.82 H new ATOM 0 HG2 GLU A 42 -2.267 1.765 7.576 1.00 0.64 H new ATOM 0 HG3 GLU A 42 -1.874 1.520 5.886 1.00 0.64 H new ATOM 633 N ASP A 43 -6.036 1.487 3.751 1.00 0.41 N ATOM 634 CA ASP A 43 -7.477 1.446 3.363 1.00 0.55 C ATOM 635 C ASP A 43 -7.859 0.039 2.887 1.00 0.61 C ATOM 636 O ASP A 43 -8.698 -0.611 3.477 1.00 0.79 O ATOM 637 CB ASP A 43 -7.720 2.449 2.236 1.00 0.74 C ATOM 638 CG ASP A 43 -7.679 3.869 2.805 1.00 0.72 C ATOM 639 OD1 ASP A 43 -7.234 3.986 3.935 1.00 0.94 O ATOM 640 OD2 ASP A 43 -8.094 4.756 2.079 1.00 1.61 O ATOM 0 H ASP A 43 -5.421 1.983 3.106 1.00 0.41 H new ATOM 0 HA ASP A 43 -8.089 1.702 4.228 1.00 0.55 H new ATOM 0 HB2 ASP A 43 -6.962 2.333 1.461 1.00 0.74 H new ATOM 0 HB3 ASP A 43 -8.686 2.260 1.768 1.00 0.74 H new ATOM 645 N VAL A 44 -7.232 -0.398 1.830 1.00 0.57 N ATOM 646 CA VAL A 44 -7.547 -1.759 1.303 1.00 0.62 C ATOM 647 C VAL A 44 -7.336 -2.814 2.395 1.00 0.45 C ATOM 648 O VAL A 44 -7.958 -3.857 2.383 1.00 0.46 O ATOM 649 CB VAL A 44 -6.626 -2.060 0.120 1.00 0.78 C ATOM 650 CG1 VAL A 44 -7.206 -3.223 -0.688 1.00 0.74 C ATOM 651 CG2 VAL A 44 -6.535 -0.822 -0.774 1.00 0.96 C ATOM 0 H VAL A 44 -6.523 0.120 1.312 1.00 0.57 H new ATOM 0 HA VAL A 44 -8.589 -1.788 0.983 1.00 0.62 H new ATOM 0 HB VAL A 44 -5.634 -2.325 0.485 1.00 0.78 H new ATOM 0 HG11 VAL A 44 -6.552 -3.441 -1.533 1.00 0.74 H new ATOM 0 HG12 VAL A 44 -7.284 -4.105 -0.052 1.00 0.74 H new ATOM 0 HG13 VAL A 44 -8.196 -2.953 -1.056 1.00 0.74 H new ATOM 0 HG21 VAL A 44 -5.879 -1.031 -1.619 1.00 0.96 H new ATOM 0 HG22 VAL A 44 -7.529 -0.564 -1.141 1.00 0.96 H new ATOM 0 HG23 VAL A 44 -6.132 0.012 -0.200 1.00 0.96 H new ATOM 661 N GLU A 45 -6.459 -2.519 3.317 1.00 0.35 N ATOM 662 CA GLU A 45 -6.191 -3.495 4.416 1.00 0.38 C ATOM 663 C GLU A 45 -7.411 -3.610 5.337 1.00 0.36 C ATOM 664 O GLU A 45 -7.842 -4.698 5.666 1.00 0.57 O ATOM 665 CB GLU A 45 -4.988 -3.018 5.223 1.00 0.37 C ATOM 666 CG GLU A 45 -3.704 -3.407 4.488 1.00 1.20 C ATOM 667 CD GLU A 45 -3.222 -4.768 4.996 1.00 1.82 C ATOM 668 OE1 GLU A 45 -3.956 -5.718 4.777 1.00 2.73 O ATOM 669 OE2 GLU A 45 -2.149 -4.780 5.575 1.00 2.05 O ATOM 0 H GLU A 45 -5.921 -1.654 3.358 1.00 0.35 H new ATOM 0 HA GLU A 45 -5.986 -4.474 3.983 1.00 0.38 H new ATOM 0 HB2 GLU A 45 -5.031 -1.937 5.358 1.00 0.37 H new ATOM 0 HB3 GLU A 45 -5.002 -3.464 6.217 1.00 0.37 H new ATOM 0 HG2 GLU A 45 -3.885 -3.450 3.414 1.00 1.20 H new ATOM 0 HG3 GLU A 45 -2.935 -2.652 4.651 1.00 1.20 H new ATOM 676 N LYS A 46 -7.939 -2.485 5.735 1.00 0.27 N ATOM 677 CA LYS A 46 -9.132 -2.513 6.633 1.00 0.53 C ATOM 678 C LYS A 46 -10.387 -2.856 5.825 1.00 0.79 C ATOM 679 O LYS A 46 -11.430 -2.260 6.006 1.00 1.59 O ATOM 680 CB LYS A 46 -9.301 -1.139 7.283 1.00 0.57 C ATOM 681 CG LYS A 46 -9.869 -1.316 8.692 1.00 0.92 C ATOM 682 CD LYS A 46 -10.489 0.005 9.153 1.00 1.32 C ATOM 683 CE LYS A 46 -10.945 -0.134 10.607 1.00 1.81 C ATOM 684 NZ LYS A 46 -12.125 -1.037 10.700 1.00 2.75 N ATOM 0 H LYS A 46 -7.602 -1.556 5.482 1.00 0.27 H new ATOM 0 HA LYS A 46 -8.989 -3.271 7.403 1.00 0.53 H new ATOM 0 HB2 LYS A 46 -8.342 -0.624 7.327 1.00 0.57 H new ATOM 0 HB3 LYS A 46 -9.969 -0.520 6.684 1.00 0.57 H new ATOM 0 HG2 LYS A 46 -10.620 -2.106 8.698 1.00 0.92 H new ATOM 0 HG3 LYS A 46 -9.080 -1.621 9.380 1.00 0.92 H new ATOM 0 HD2 LYS A 46 -9.763 0.813 9.063 1.00 1.32 H new ATOM 0 HD3 LYS A 46 -11.335 0.265 8.517 1.00 1.32 H new ATOM 0 HE2 LYS A 46 -10.130 -0.528 11.214 1.00 1.81 H new ATOM 0 HE3 LYS A 46 -11.198 0.847 11.010 1.00 1.81 H new ATOM 0 HZ1 LYS A 46 -12.514 -1.001 11.664 1.00 2.75 H new ATOM 0 HZ2 LYS A 46 -12.851 -0.730 10.022 1.00 2.75 H new ATOM 0 HZ3 LYS A 46 -11.835 -2.011 10.480 1.00 2.75 H new ATOM 698 N HIS A 47 -10.259 -3.817 4.951 1.00 0.48 N ATOM 699 CA HIS A 47 -11.429 -4.214 4.118 1.00 0.57 C ATOM 700 C HIS A 47 -11.315 -5.688 3.713 1.00 0.69 C ATOM 701 O HIS A 47 -12.294 -6.407 3.689 1.00 0.86 O ATOM 702 CB HIS A 47 -11.461 -3.342 2.866 1.00 0.54 C ATOM 703 CG HIS A 47 -12.769 -3.575 2.111 1.00 0.49 C ATOM 704 ND1 HIS A 47 -13.813 -2.896 2.257 1.00 0.63 N ATOM 705 CD2 HIS A 47 -13.076 -4.512 1.144 1.00 0.41 C ATOM 706 CE1 HIS A 47 -14.739 -3.303 1.489 1.00 0.61 C ATOM 707 NE2 HIS A 47 -14.358 -4.335 0.739 1.00 0.40 N ATOM 0 H HIS A 47 -9.401 -4.341 4.779 1.00 0.48 H new ATOM 0 HA HIS A 47 -12.345 -4.079 4.692 1.00 0.57 H new ATOM 0 HB2 HIS A 47 -11.370 -2.291 3.140 1.00 0.54 H new ATOM 0 HB3 HIS A 47 -10.612 -3.578 2.224 1.00 0.54 H new ATOM 0 HD2 HIS A 47 -12.401 -5.267 0.769 1.00 0.41 H new ATOM 0 HE1 HIS A 47 -15.724 -2.862 1.449 1.00 0.61 H new ATOM 0 HE2 HIS A 47 -14.891 -4.856 0.042 1.00 0.40 H new ATOM 715 N LEU A 48 -10.117 -6.106 3.406 1.00 0.67 N ATOM 716 CA LEU A 48 -9.916 -7.529 3.001 1.00 0.85 C ATOM 717 C LEU A 48 -10.396 -8.470 4.110 1.00 1.07 C ATOM 718 O LEU A 48 -10.363 -8.128 5.276 1.00 1.33 O ATOM 719 CB LEU A 48 -8.429 -7.770 2.741 1.00 0.80 C ATOM 720 CG LEU A 48 -8.027 -7.077 1.438 1.00 0.63 C ATOM 721 CD1 LEU A 48 -6.567 -6.631 1.536 1.00 0.58 C ATOM 722 CD2 LEU A 48 -8.176 -8.061 0.277 1.00 0.69 C ATOM 0 H LEU A 48 -9.275 -5.531 3.417 1.00 0.67 H new ATOM 0 HA LEU A 48 -10.491 -7.727 2.097 1.00 0.85 H new ATOM 0 HB2 LEU A 48 -7.836 -7.384 3.570 1.00 0.80 H new ATOM 0 HB3 LEU A 48 -8.228 -8.839 2.675 1.00 0.80 H new ATOM 0 HG LEU A 48 -8.666 -6.211 1.269 1.00 0.63 H new ATOM 0 HD11 LEU A 48 -6.275 -6.136 0.610 1.00 0.58 H new ATOM 0 HD12 LEU A 48 -6.454 -5.938 2.369 1.00 0.58 H new ATOM 0 HD13 LEU A 48 -5.931 -7.501 1.699 1.00 0.58 H new ATOM 0 HD21 LEU A 48 -7.891 -7.571 -0.654 1.00 0.69 H new ATOM 0 HD22 LEU A 48 -7.531 -8.923 0.446 1.00 0.69 H new ATOM 0 HD23 LEU A 48 -9.213 -8.391 0.210 1.00 0.69 H new