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 -30:sc= 0.771 USER MOD Single : A 23 HIS : no HE2:sc= -1.6 K(o=-1.6,f=-2.1!) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0.15) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -141:sc= 0.0344 USER MOD Single : A 40 THR OG1 : rot 19:sc= 0.751 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HD1:sc= -0.206 X(o=-0.21,f=-0.7) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 4.871 -1.520 -1.768 1.00 2.53 N ATOM 181 CA SER A 13 5.616 -1.178 -3.017 1.00 1.34 C ATOM 182 C SER A 13 4.666 -0.507 -4.028 1.00 0.38 C ATOM 183 O SER A 13 3.465 -0.562 -3.875 1.00 0.83 O ATOM 184 CB SER A 13 6.179 -2.469 -3.611 1.00 2.56 C ATOM 185 OG SER A 13 5.720 -3.485 -2.731 1.00 2.33 O ATOM 0 HA SER A 13 6.427 -0.485 -2.791 1.00 1.34 H new ATOM 0 HB2 SER A 13 5.820 -2.630 -4.627 1.00 2.56 H new ATOM 0 HB3 SER A 13 7.268 -2.444 -3.658 1.00 2.56 H new ATOM 0 HG SER A 13 5.628 -3.118 -1.827 1.00 2.33 H new ATOM 191 N PRO A 14 5.231 0.119 -5.050 1.00 0.66 N ATOM 192 CA PRO A 14 4.420 0.790 -6.074 1.00 1.58 C ATOM 193 C PRO A 14 3.398 -0.179 -6.677 1.00 1.57 C ATOM 194 O PRO A 14 2.354 0.228 -7.145 1.00 2.05 O ATOM 195 CB PRO A 14 5.419 1.258 -7.139 1.00 2.48 C ATOM 196 CG PRO A 14 6.845 0.884 -6.636 1.00 2.28 C ATOM 197 CD PRO A 14 6.689 0.195 -5.267 1.00 1.20 C ATOM 0 HA PRO A 14 3.851 1.622 -5.659 1.00 1.58 H new ATOM 0 HB2 PRO A 14 5.212 0.780 -8.096 1.00 2.48 H new ATOM 0 HB3 PRO A 14 5.337 2.334 -7.296 1.00 2.48 H new ATOM 0 HG2 PRO A 14 7.339 0.220 -7.345 1.00 2.28 H new ATOM 0 HG3 PRO A 14 7.466 1.775 -6.548 1.00 2.28 H new ATOM 0 HD2 PRO A 14 7.141 -0.797 -5.269 1.00 1.20 H new ATOM 0 HD3 PRO A 14 7.178 0.767 -4.478 1.00 1.20 H new ATOM 205 N ALA A 15 3.720 -1.444 -6.650 1.00 1.41 N ATOM 206 CA ALA A 15 2.773 -2.451 -7.212 1.00 1.69 C ATOM 207 C ALA A 15 1.475 -2.452 -6.398 1.00 1.06 C ATOM 208 O ALA A 15 0.518 -3.115 -6.747 1.00 1.21 O ATOM 209 CB ALA A 15 3.416 -3.835 -7.148 1.00 2.24 C ATOM 0 H ALA A 15 4.587 -1.821 -6.268 1.00 1.41 H new ATOM 0 HA ALA A 15 2.546 -2.198 -8.248 1.00 1.69 H new ATOM 0 HB1 ALA A 15 2.728 -4.575 -7.557 1.00 2.24 H new ATOM 0 HB2 ALA A 15 4.338 -3.835 -7.730 1.00 2.24 H new ATOM 0 HB3 ALA A 15 3.641 -4.084 -6.111 1.00 2.24 H new ATOM 215 N ILE A 16 1.474 -1.703 -5.328 1.00 0.41 N ATOM 216 CA ILE A 16 0.253 -1.639 -4.475 1.00 0.38 C ATOM 217 C ILE A 16 -0.981 -1.385 -5.346 1.00 0.58 C ATOM 218 O ILE A 16 -2.091 -1.693 -4.961 1.00 0.90 O ATOM 219 CB ILE A 16 0.412 -0.502 -3.461 1.00 0.77 C ATOM 220 CG1 ILE A 16 -0.778 -0.514 -2.495 1.00 1.27 C ATOM 221 CG2 ILE A 16 0.448 0.833 -4.202 1.00 0.95 C ATOM 222 CD1 ILE A 16 -0.610 0.616 -1.475 1.00 1.74 C ATOM 0 H ILE A 16 2.260 -1.136 -5.010 1.00 0.41 H new ATOM 0 HA ILE A 16 0.125 -2.586 -3.951 1.00 0.38 H new ATOM 0 HB ILE A 16 1.338 -0.636 -2.902 1.00 0.77 H new ATOM 0 HG12 ILE A 16 -1.710 -0.387 -3.046 1.00 1.27 H new ATOM 0 HG13 ILE A 16 -0.838 -1.475 -1.984 1.00 1.27 H new ATOM 0 HG21 ILE A 16 0.561 1.645 -3.484 1.00 0.95 H new ATOM 0 HG22 ILE A 16 1.289 0.842 -4.895 1.00 0.95 H new ATOM 0 HG23 ILE A 16 -0.481 0.966 -4.757 1.00 0.95 H new ATOM 0 HD11 ILE A 16 -1.454 0.612 -0.785 1.00 1.74 H new ATOM 0 HD12 ILE A 16 0.315 0.468 -0.918 1.00 1.74 H new ATOM 0 HD13 ILE A 16 -0.571 1.573 -1.995 1.00 1.74 H new ATOM 234 N ARG A 17 -0.757 -0.826 -6.505 1.00 0.85 N ATOM 235 CA ARG A 17 -1.904 -0.549 -7.418 1.00 1.32 C ATOM 236 C ARG A 17 -2.441 -1.863 -7.994 1.00 1.26 C ATOM 237 O ARG A 17 -3.636 -2.062 -8.084 1.00 1.39 O ATOM 238 CB ARG A 17 -1.430 0.351 -8.559 1.00 1.76 C ATOM 239 CG ARG A 17 -1.179 1.760 -8.018 1.00 1.95 C ATOM 240 CD ARG A 17 -2.295 2.689 -8.498 1.00 3.36 C ATOM 241 NE ARG A 17 -2.064 4.052 -7.941 1.00 3.93 N ATOM 242 CZ ARG A 17 -3.087 4.799 -7.628 1.00 5.20 C ATOM 243 NH1 ARG A 17 -4.047 4.285 -6.908 1.00 6.08 N ATOM 244 NH2 ARG A 17 -3.116 6.035 -8.046 1.00 5.76 N ATOM 0 H ARG A 17 0.160 -0.552 -6.857 1.00 0.85 H new ATOM 0 HA ARG A 17 -2.699 -0.053 -6.861 1.00 1.32 H new ATOM 0 HB2 ARG A 17 -0.517 -0.050 -8.999 1.00 1.76 H new ATOM 0 HB3 ARG A 17 -2.179 0.380 -9.350 1.00 1.76 H new ATOM 0 HG2 ARG A 17 -1.146 1.744 -6.929 1.00 1.95 H new ATOM 0 HG3 ARG A 17 -0.211 2.127 -8.360 1.00 1.95 H new ATOM 0 HD2 ARG A 17 -2.312 2.725 -9.587 1.00 3.36 H new ATOM 0 HD3 ARG A 17 -3.265 2.310 -8.176 1.00 3.36 H new ATOM 0 HE ARG A 17 -1.114 4.398 -7.806 1.00 3.93 H new ATOM 0 HH11 ARG A 17 -3.990 3.314 -6.600 1.00 6.08 H new ATOM 0 HH12 ARG A 17 -4.854 4.854 -6.654 1.00 6.08 H new ATOM 0 HH21 ARG A 17 -2.347 6.402 -8.607 1.00 5.76 H new ATOM 0 HH22 ARG A 17 -3.907 6.634 -7.811 1.00 5.76 H new ATOM 258 N ARG A 18 -1.542 -2.732 -8.372 1.00 1.15 N ATOM 259 CA ARG A 18 -1.982 -4.040 -8.941 1.00 1.17 C ATOM 260 C ARG A 18 -2.587 -4.913 -7.838 1.00 0.96 C ATOM 261 O ARG A 18 -3.288 -5.868 -8.111 1.00 1.26 O ATOM 262 CB ARG A 18 -0.774 -4.752 -9.549 1.00 1.28 C ATOM 263 CG ARG A 18 -0.313 -3.989 -10.793 1.00 1.55 C ATOM 264 CD ARG A 18 1.103 -4.437 -11.159 1.00 1.06 C ATOM 265 NE ARG A 18 1.203 -4.562 -12.641 1.00 1.73 N ATOM 266 CZ ARG A 18 0.573 -5.531 -13.246 1.00 2.23 C ATOM 267 NH1 ARG A 18 0.474 -6.688 -12.649 1.00 2.29 N ATOM 268 NH2 ARG A 18 0.064 -5.313 -14.427 1.00 3.44 N ATOM 0 H ARG A 18 -0.533 -2.596 -8.313 1.00 1.15 H new ATOM 0 HA ARG A 18 -2.735 -3.866 -9.709 1.00 1.17 H new ATOM 0 HB2 ARG A 18 0.035 -4.807 -8.821 1.00 1.28 H new ATOM 0 HB3 ARG A 18 -1.036 -5.777 -9.813 1.00 1.28 H new ATOM 0 HG2 ARG A 18 -0.993 -4.178 -11.623 1.00 1.55 H new ATOM 0 HG3 ARG A 18 -0.331 -2.916 -10.604 1.00 1.55 H new ATOM 0 HD2 ARG A 18 1.833 -3.716 -10.792 1.00 1.06 H new ATOM 0 HD3 ARG A 18 1.331 -5.391 -10.684 1.00 1.06 H new ATOM 0 HE ARG A 18 1.759 -3.896 -13.177 1.00 1.73 H new ATOM 0 HH11 ARG A 18 0.886 -6.822 -11.725 1.00 2.29 H new ATOM 0 HH12 ARG A 18 -0.015 -7.458 -13.106 1.00 2.29 H new ATOM 0 HH21 ARG A 18 0.162 -4.396 -14.863 1.00 3.44 H new ATOM 0 HH22 ARG A 18 -0.432 -6.059 -14.914 1.00 3.44 H new ATOM 282 N LEU A 19 -2.301 -4.563 -6.615 1.00 0.48 N ATOM 283 CA LEU A 19 -2.849 -5.357 -5.477 1.00 0.33 C ATOM 284 C LEU A 19 -4.381 -5.387 -5.546 1.00 0.37 C ATOM 285 O LEU A 19 -5.001 -6.369 -5.187 1.00 0.36 O ATOM 286 CB LEU A 19 -2.407 -4.711 -4.164 1.00 0.36 C ATOM 287 CG LEU A 19 -2.695 -5.670 -3.006 1.00 0.53 C ATOM 288 CD1 LEU A 19 -1.474 -6.564 -2.775 1.00 0.79 C ATOM 289 CD2 LEU A 19 -2.971 -4.859 -1.738 1.00 0.73 C ATOM 0 H LEU A 19 -1.717 -3.769 -6.354 1.00 0.48 H new ATOM 0 HA LEU A 19 -2.475 -6.379 -5.533 1.00 0.33 H new ATOM 0 HB2 LEU A 19 -1.343 -4.476 -4.201 1.00 0.36 H new ATOM 0 HB3 LEU A 19 -2.936 -3.770 -4.012 1.00 0.36 H new ATOM 0 HG LEU A 19 -3.562 -6.286 -3.246 1.00 0.53 H new ATOM 0 HD11 LEU A 19 -1.675 -7.249 -1.951 1.00 0.79 H new ATOM 0 HD12 LEU A 19 -1.265 -7.136 -3.679 1.00 0.79 H new ATOM 0 HD13 LEU A 19 -0.611 -5.945 -2.530 1.00 0.79 H new ATOM 0 HD21 LEU A 19 -3.177 -5.537 -0.910 1.00 0.73 H new ATOM 0 HD22 LEU A 19 -2.100 -4.249 -1.499 1.00 0.73 H new ATOM 0 HD23 LEU A 19 -3.833 -4.212 -1.900 1.00 0.73 H new ATOM 301 N LEU A 20 -4.958 -4.310 -6.006 1.00 0.50 N ATOM 302 CA LEU A 20 -6.447 -4.262 -6.106 1.00 0.65 C ATOM 303 C LEU A 20 -6.940 -5.308 -7.110 1.00 0.79 C ATOM 304 O LEU A 20 -8.007 -5.869 -6.954 1.00 0.92 O ATOM 305 CB LEU A 20 -6.872 -2.870 -6.570 1.00 0.71 C ATOM 306 CG LEU A 20 -7.083 -1.976 -5.347 1.00 0.97 C ATOM 307 CD1 LEU A 20 -6.884 -0.514 -5.752 1.00 1.12 C ATOM 308 CD2 LEU A 20 -8.510 -2.163 -4.825 1.00 1.03 C ATOM 0 H LEU A 20 -4.470 -3.469 -6.314 1.00 0.50 H new ATOM 0 HA LEU A 20 -6.881 -4.476 -5.130 1.00 0.65 H new ATOM 0 HB2 LEU A 20 -6.110 -2.442 -7.221 1.00 0.71 H new ATOM 0 HB3 LEU A 20 -7.791 -2.932 -7.153 1.00 0.71 H new ATOM 0 HG LEU A 20 -6.368 -2.244 -4.569 1.00 0.97 H new ATOM 0 HD11 LEU A 20 -7.033 0.128 -4.884 1.00 1.12 H new ATOM 0 HD12 LEU A 20 -5.873 -0.377 -6.135 1.00 1.12 H new ATOM 0 HD13 LEU A 20 -7.604 -0.250 -6.526 1.00 1.12 H new ATOM 0 HD21 LEU A 20 -8.665 -1.527 -3.953 1.00 1.03 H new ATOM 0 HD22 LEU A 20 -9.221 -1.889 -5.604 1.00 1.03 H new ATOM 0 HD23 LEU A 20 -8.661 -3.206 -4.545 1.00 1.03 H new ATOM 320 N ALA A 21 -6.152 -5.546 -8.122 1.00 0.79 N ATOM 321 CA ALA A 21 -6.557 -6.552 -9.148 1.00 0.94 C ATOM 322 C ALA A 21 -6.226 -7.965 -8.658 1.00 0.84 C ATOM 323 O ALA A 21 -6.820 -8.932 -9.094 1.00 1.04 O ATOM 324 CB ALA A 21 -5.802 -6.273 -10.447 1.00 1.05 C ATOM 0 H ALA A 21 -5.253 -5.093 -8.284 1.00 0.79 H new ATOM 0 HA ALA A 21 -7.631 -6.480 -9.320 1.00 0.94 H new ATOM 0 HB1 ALA A 21 -6.093 -7.004 -11.201 1.00 1.05 H new ATOM 0 HB2 ALA A 21 -6.044 -5.271 -10.801 1.00 1.05 H new ATOM 0 HB3 ALA A 21 -4.729 -6.345 -10.267 1.00 1.05 H new ATOM 330 N GLU A 22 -5.284 -8.054 -7.760 1.00 0.54 N ATOM 331 CA GLU A 22 -4.901 -9.395 -7.228 1.00 0.43 C ATOM 332 C GLU A 22 -5.995 -9.922 -6.294 1.00 0.44 C ATOM 333 O GLU A 22 -6.091 -11.111 -6.057 1.00 0.60 O ATOM 334 CB GLU A 22 -3.588 -9.269 -6.457 1.00 0.26 C ATOM 335 CG GLU A 22 -2.926 -10.644 -6.364 1.00 0.22 C ATOM 336 CD GLU A 22 -1.942 -10.812 -7.523 1.00 1.51 C ATOM 337 OE1 GLU A 22 -2.362 -10.528 -8.634 1.00 2.82 O ATOM 338 OE2 GLU A 22 -0.828 -11.214 -7.234 1.00 1.51 O ATOM 0 H GLU A 22 -4.766 -7.265 -7.374 1.00 0.54 H new ATOM 0 HA GLU A 22 -4.779 -10.092 -8.057 1.00 0.43 H new ATOM 0 HB2 GLU A 22 -2.924 -8.565 -6.959 1.00 0.26 H new ATOM 0 HB3 GLU A 22 -3.775 -8.874 -5.459 1.00 0.26 H new ATOM 0 HG2 GLU A 22 -2.405 -10.746 -5.412 1.00 0.22 H new ATOM 0 HG3 GLU A 22 -3.683 -11.428 -6.398 1.00 0.22 H new ATOM 345 N HIS A 23 -6.795 -9.023 -5.785 1.00 0.45 N ATOM 346 CA HIS A 23 -7.891 -9.447 -4.862 1.00 0.47 C ATOM 347 C HIS A 23 -9.228 -9.484 -5.611 1.00 0.68 C ATOM 348 O HIS A 23 -10.225 -9.939 -5.086 1.00 0.80 O ATOM 349 CB HIS A 23 -7.984 -8.451 -3.708 1.00 0.59 C ATOM 350 CG HIS A 23 -6.669 -8.463 -2.924 1.00 0.82 C ATOM 351 ND1 HIS A 23 -6.140 -9.483 -2.423 1.00 1.03 N ATOM 352 CD2 HIS A 23 -5.819 -7.419 -2.609 1.00 0.91 C ATOM 353 CE1 HIS A 23 -5.053 -9.195 -1.830 1.00 1.21 C ATOM 354 NE2 HIS A 23 -4.768 -7.897 -1.897 1.00 1.14 N ATOM 0 H HIS A 23 -6.739 -8.021 -5.966 1.00 0.45 H new ATOM 0 HA HIS A 23 -7.673 -10.444 -4.479 1.00 0.47 H new ATOM 0 HB2 HIS A 23 -8.184 -7.450 -4.091 1.00 0.59 H new ATOM 0 HB3 HIS A 23 -8.814 -8.713 -3.052 1.00 0.59 H new ATOM 0 HD1 HIS A 23 -6.531 -10.423 -2.483 1.00 1.03 H new ATOM 0 HD2 HIS A 23 -5.968 -6.386 -2.886 1.00 0.91 H new ATOM 0 HE1 HIS A 23 -4.431 -9.922 -1.329 1.00 1.21 H new ATOM 362 N ASN A 24 -9.218 -9.004 -6.824 1.00 0.89 N ATOM 363 CA ASN A 24 -10.480 -9.002 -7.622 1.00 1.32 C ATOM 364 C ASN A 24 -11.458 -7.964 -7.061 1.00 1.08 C ATOM 365 O ASN A 24 -12.648 -8.200 -6.997 1.00 1.09 O ATOM 366 CB ASN A 24 -11.113 -10.391 -7.556 1.00 1.68 C ATOM 367 CG ASN A 24 -11.745 -10.724 -8.909 1.00 1.98 C ATOM 368 OD1 ASN A 24 -12.755 -10.165 -9.289 1.00 2.24 O ATOM 369 ND2 ASN A 24 -11.183 -11.627 -9.666 1.00 2.52 N ATOM 0 H ASN A 24 -8.400 -8.616 -7.295 1.00 0.89 H new ATOM 0 HA ASN A 24 -10.253 -8.746 -8.657 1.00 1.32 H new ATOM 0 HB2 ASN A 24 -10.358 -11.135 -7.301 1.00 1.68 H new ATOM 0 HB3 ASN A 24 -11.869 -10.422 -6.771 1.00 1.68 H new ATOM 0 HD21 ASN A 24 -11.592 -11.860 -10.571 1.00 2.52 H new ATOM 0 HD22 ASN A 24 -10.335 -12.100 -9.352 1.00 2.52 H new ATOM 376 N LEU A 25 -10.928 -6.835 -6.670 1.00 0.99 N ATOM 377 CA LEU A 25 -11.803 -5.762 -6.108 1.00 0.96 C ATOM 378 C LEU A 25 -11.372 -4.393 -6.641 1.00 0.86 C ATOM 379 O LEU A 25 -10.200 -4.146 -6.848 1.00 1.12 O ATOM 380 CB LEU A 25 -11.686 -5.772 -4.584 1.00 1.28 C ATOM 381 CG LEU A 25 -12.648 -6.813 -4.011 1.00 1.94 C ATOM 382 CD1 LEU A 25 -12.072 -7.365 -2.705 1.00 2.41 C ATOM 383 CD2 LEU A 25 -13.997 -6.150 -3.725 1.00 2.07 C ATOM 0 H LEU A 25 -9.934 -6.609 -6.714 1.00 0.99 H new ATOM 0 HA LEU A 25 -12.835 -5.947 -6.406 1.00 0.96 H new ATOM 0 HB2 LEU A 25 -10.663 -6.003 -4.288 1.00 1.28 H new ATOM 0 HB3 LEU A 25 -11.919 -4.785 -4.183 1.00 1.28 H new ATOM 0 HG LEU A 25 -12.781 -7.624 -4.727 1.00 1.94 H new ATOM 0 HD11 LEU A 25 -12.754 -8.108 -2.292 1.00 2.41 H new ATOM 0 HD12 LEU A 25 -11.105 -7.829 -2.901 1.00 2.41 H new ATOM 0 HD13 LEU A 25 -11.946 -6.552 -1.991 1.00 2.41 H new ATOM 0 HD21 LEU A 25 -14.686 -6.889 -3.316 1.00 2.07 H new ATOM 0 HD22 LEU A 25 -13.861 -5.343 -3.005 1.00 2.07 H new ATOM 0 HD23 LEU A 25 -14.407 -5.745 -4.650 1.00 2.07 H new ATOM 395 N ASP A 26 -12.329 -3.532 -6.853 1.00 1.06 N ATOM 396 CA ASP A 26 -11.992 -2.174 -7.369 1.00 1.48 C ATOM 397 C ASP A 26 -11.863 -1.185 -6.206 1.00 1.31 C ATOM 398 O ASP A 26 -12.548 -1.302 -5.210 1.00 1.32 O ATOM 399 CB ASP A 26 -13.100 -1.708 -8.313 1.00 2.13 C ATOM 400 CG ASP A 26 -12.494 -0.826 -9.406 1.00 3.46 C ATOM 401 OD1 ASP A 26 -11.788 -1.388 -10.227 1.00 4.24 O ATOM 402 OD2 ASP A 26 -12.773 0.361 -9.360 1.00 4.08 O ATOM 0 H ASP A 26 -13.321 -3.707 -6.693 1.00 1.06 H new ATOM 0 HA ASP A 26 -11.043 -2.218 -7.903 1.00 1.48 H new ATOM 0 HB2 ASP A 26 -13.600 -2.568 -8.759 1.00 2.13 H new ATOM 0 HB3 ASP A 26 -13.856 -1.152 -7.759 1.00 2.13 H new ATOM 407 N ALA A 27 -10.986 -0.231 -6.358 1.00 1.20 N ATOM 408 CA ALA A 27 -10.800 0.772 -5.269 1.00 1.04 C ATOM 409 C ALA A 27 -12.072 1.609 -5.101 1.00 0.95 C ATOM 410 O ALA A 27 -12.257 2.267 -4.097 1.00 0.88 O ATOM 411 CB ALA A 27 -9.630 1.688 -5.625 1.00 0.95 C ATOM 0 H ALA A 27 -10.395 -0.102 -7.180 1.00 1.20 H new ATOM 0 HA ALA A 27 -10.592 0.253 -4.333 1.00 1.04 H new ATOM 0 HB1 ALA A 27 -9.489 2.423 -4.833 1.00 0.95 H new ATOM 0 HB2 ALA A 27 -8.723 1.094 -5.734 1.00 0.95 H new ATOM 0 HB3 ALA A 27 -9.842 2.201 -6.563 1.00 0.95 H new ATOM 417 N SER A 28 -12.922 1.565 -6.090 1.00 0.97 N ATOM 418 CA SER A 28 -14.186 2.353 -6.003 1.00 0.90 C ATOM 419 C SER A 28 -14.870 2.101 -4.657 1.00 0.95 C ATOM 420 O SER A 28 -15.521 2.972 -4.115 1.00 0.92 O ATOM 421 CB SER A 28 -15.119 1.929 -7.136 1.00 0.88 C ATOM 422 OG SER A 28 -15.050 3.004 -8.063 1.00 1.44 O ATOM 0 H SER A 28 -12.799 1.024 -6.946 1.00 0.97 H new ATOM 0 HA SER A 28 -13.956 3.415 -6.090 1.00 0.90 H new ATOM 0 HB2 SER A 28 -14.796 0.991 -7.588 1.00 0.88 H new ATOM 0 HB3 SER A 28 -16.137 1.776 -6.778 1.00 0.88 H new ATOM 0 HG SER A 28 -15.626 2.810 -8.832 1.00 1.44 H new ATOM 428 N ALA A 29 -14.708 0.911 -4.147 1.00 1.04 N ATOM 429 CA ALA A 29 -15.340 0.584 -2.836 1.00 1.10 C ATOM 430 C ALA A 29 -14.405 0.980 -1.688 1.00 1.22 C ATOM 431 O ALA A 29 -14.849 1.298 -0.602 1.00 1.24 O ATOM 432 CB ALA A 29 -15.617 -0.917 -2.775 1.00 1.12 C ATOM 0 H ALA A 29 -14.171 0.157 -4.576 1.00 1.04 H new ATOM 0 HA ALA A 29 -16.274 1.137 -2.737 1.00 1.10 H new ATOM 0 HB1 ALA A 29 -16.079 -1.163 -1.819 1.00 1.12 H new ATOM 0 HB2 ALA A 29 -16.290 -1.196 -3.586 1.00 1.12 H new ATOM 0 HB3 ALA A 29 -14.680 -1.464 -2.877 1.00 1.12 H new ATOM 438 N ILE A 30 -13.127 0.952 -1.955 1.00 1.29 N ATOM 439 CA ILE A 30 -12.147 1.324 -0.892 1.00 1.41 C ATOM 440 C ILE A 30 -11.945 2.842 -0.871 1.00 1.45 C ATOM 441 O ILE A 30 -11.379 3.409 -1.786 1.00 1.84 O ATOM 442 CB ILE A 30 -10.810 0.632 -1.184 1.00 1.46 C ATOM 443 CG1 ILE A 30 -11.064 -0.850 -1.527 1.00 1.44 C ATOM 444 CG2 ILE A 30 -9.884 0.744 0.043 1.00 1.57 C ATOM 445 CD1 ILE A 30 -12.033 -1.471 -0.512 1.00 1.37 C ATOM 0 H ILE A 30 -12.721 0.691 -2.854 1.00 1.29 H new ATOM 0 HA ILE A 30 -12.527 1.006 0.079 1.00 1.41 H new ATOM 0 HB ILE A 30 -10.326 1.117 -2.032 1.00 1.46 H new ATOM 0 HG12 ILE A 30 -11.477 -0.932 -2.532 1.00 1.44 H new ATOM 0 HG13 ILE A 30 -10.122 -1.398 -1.524 1.00 1.44 H new ATOM 0 HG21 ILE A 30 -8.936 0.251 -0.170 1.00 1.57 H new ATOM 0 HG22 ILE A 30 -9.703 1.795 0.268 1.00 1.57 H new ATOM 0 HG23 ILE A 30 -10.357 0.266 0.901 1.00 1.57 H new ATOM 0 HD11 ILE A 30 -12.204 -2.517 -0.765 1.00 1.37 H new ATOM 0 HD12 ILE A 30 -11.604 -1.405 0.488 1.00 1.37 H new ATOM 0 HD13 ILE A 30 -12.980 -0.932 -0.537 1.00 1.37 H new ATOM 457 N LYS A 31 -12.415 3.470 0.172 1.00 1.09 N ATOM 458 CA LYS A 31 -12.260 4.951 0.268 1.00 1.09 C ATOM 459 C LYS A 31 -10.818 5.311 0.640 1.00 1.01 C ATOM 460 O LYS A 31 -10.079 4.485 1.140 1.00 1.41 O ATOM 461 CB LYS A 31 -13.209 5.484 1.341 1.00 0.98 C ATOM 462 CG LYS A 31 -14.581 5.740 0.715 1.00 1.41 C ATOM 463 CD LYS A 31 -15.552 6.196 1.805 1.00 1.17 C ATOM 464 CE LYS A 31 -16.982 6.128 1.265 1.00 2.12 C ATOM 465 NZ LYS A 31 -17.738 7.358 1.637 1.00 2.28 N ATOM 0 H LYS A 31 -12.895 3.028 0.956 1.00 1.09 H new ATOM 0 HA LYS A 31 -12.497 5.399 -0.697 1.00 1.09 H new ATOM 0 HB2 LYS A 31 -13.296 4.766 2.156 1.00 0.98 H new ATOM 0 HB3 LYS A 31 -12.813 6.405 1.769 1.00 0.98 H new ATOM 0 HG2 LYS A 31 -14.504 6.501 -0.062 1.00 1.41 H new ATOM 0 HG3 LYS A 31 -14.951 4.833 0.237 1.00 1.41 H new ATOM 0 HD2 LYS A 31 -15.453 5.562 2.686 1.00 1.17 H new ATOM 0 HD3 LYS A 31 -15.316 7.214 2.117 1.00 1.17 H new ATOM 0 HE2 LYS A 31 -16.963 6.019 0.181 1.00 2.12 H new ATOM 0 HE3 LYS A 31 -17.487 5.249 1.665 1.00 2.12 H new ATOM 0 HZ1 LYS A 31 -18.707 7.297 1.263 1.00 2.28 H new ATOM 0 HZ2 LYS A 31 -17.771 7.445 2.673 1.00 2.28 H new ATOM 0 HZ3 LYS A 31 -17.264 8.192 1.235 1.00 2.28 H new ATOM 479 N GLY A 32 -10.450 6.538 0.387 1.00 0.71 N ATOM 480 CA GLY A 32 -9.064 6.972 0.719 1.00 0.79 C ATOM 481 C GLY A 32 -9.036 7.682 2.074 1.00 1.27 C ATOM 482 O GLY A 32 -9.382 8.842 2.177 1.00 1.53 O ATOM 0 H GLY A 32 -11.044 7.253 -0.032 1.00 0.71 H new ATOM 0 HA2 GLY A 32 -8.401 6.107 0.741 1.00 0.79 H new ATOM 0 HA3 GLY A 32 -8.690 7.641 -0.057 1.00 0.79 H new ATOM 486 N THR A 33 -8.628 6.968 3.088 1.00 1.72 N ATOM 487 CA THR A 33 -8.573 7.587 4.445 1.00 2.44 C ATOM 488 C THR A 33 -7.177 8.164 4.708 1.00 2.59 C ATOM 489 O THR A 33 -6.836 8.483 5.830 1.00 3.31 O ATOM 490 CB THR A 33 -8.890 6.519 5.495 1.00 2.94 C ATOM 491 OG1 THR A 33 -7.783 5.623 5.447 1.00 2.80 O ATOM 492 CG2 THR A 33 -10.103 5.683 5.095 1.00 3.20 C ATOM 0 H THR A 33 -8.333 5.993 3.038 1.00 1.72 H new ATOM 0 HA THR A 33 -9.304 8.394 4.502 1.00 2.44 H new ATOM 0 HB THR A 33 -9.076 6.990 6.460 1.00 2.94 H new ATOM 0 HG1 THR A 33 -8.102 4.703 5.553 1.00 2.80 H new ATOM 0 HG21 THR A 33 -10.299 4.935 5.863 1.00 3.20 H new ATOM 0 HG22 THR A 33 -10.973 6.331 4.990 1.00 3.20 H new ATOM 0 HG23 THR A 33 -9.905 5.185 4.146 1.00 3.20 H new ATOM 500 N GLY A 34 -6.401 8.286 3.667 1.00 1.94 N ATOM 501 CA GLY A 34 -5.027 8.839 3.838 1.00 2.04 C ATOM 502 C GLY A 34 -5.089 10.331 4.174 1.00 2.19 C ATOM 503 O GLY A 34 -6.155 10.910 4.242 1.00 2.13 O ATOM 0 H GLY A 34 -6.655 8.029 2.713 1.00 1.94 H new ATOM 0 HA2 GLY A 34 -4.509 8.302 4.633 1.00 2.04 H new ATOM 0 HA3 GLY A 34 -4.452 8.689 2.924 1.00 2.04 H new ATOM 507 N VAL A 35 -3.943 10.921 4.378 1.00 2.43 N ATOM 508 CA VAL A 35 -3.917 12.376 4.708 1.00 2.65 C ATOM 509 C VAL A 35 -4.592 13.182 3.595 1.00 2.49 C ATOM 510 O VAL A 35 -4.288 13.014 2.432 1.00 2.11 O ATOM 511 CB VAL A 35 -2.465 12.828 4.857 1.00 2.82 C ATOM 512 CG1 VAL A 35 -2.425 14.349 5.018 1.00 2.86 C ATOM 513 CG2 VAL A 35 -1.859 12.174 6.100 1.00 3.02 C ATOM 0 H VAL A 35 -3.032 10.465 4.331 1.00 2.43 H new ATOM 0 HA VAL A 35 -4.456 12.544 5.640 1.00 2.65 H new ATOM 0 HB VAL A 35 -1.897 12.536 3.974 1.00 2.82 H new ATOM 0 HG11 VAL A 35 -1.391 14.677 5.125 1.00 2.86 H new ATOM 0 HG12 VAL A 35 -2.866 14.820 4.139 1.00 2.86 H new ATOM 0 HG13 VAL A 35 -2.990 14.636 5.905 1.00 2.86 H new ATOM 0 HG21 VAL A 35 -0.823 12.493 6.211 1.00 3.02 H new ATOM 0 HG22 VAL A 35 -2.427 12.472 6.981 1.00 3.02 H new ATOM 0 HG23 VAL A 35 -1.895 11.090 5.995 1.00 3.02 H new ATOM 523 N GLY A 36 -5.496 14.041 3.977 1.00 3.12 N ATOM 524 CA GLY A 36 -6.201 14.864 2.953 1.00 3.13 C ATOM 525 C GLY A 36 -7.334 14.060 2.314 1.00 3.10 C ATOM 526 O GLY A 36 -8.224 14.617 1.703 1.00 3.36 O ATOM 0 H GLY A 36 -5.776 14.208 4.944 1.00 3.12 H new ATOM 0 HA2 GLY A 36 -6.602 15.766 3.415 1.00 3.13 H new ATOM 0 HA3 GLY A 36 -5.496 15.185 2.186 1.00 3.13 H new ATOM 530 N GLY A 37 -7.275 12.764 2.468 1.00 2.86 N ATOM 531 CA GLY A 37 -8.339 11.902 1.879 1.00 2.81 C ATOM 532 C GLY A 37 -7.862 11.290 0.559 1.00 2.27 C ATOM 533 O GLY A 37 -8.397 11.586 -0.492 1.00 2.31 O ATOM 0 H GLY A 37 -6.541 12.268 2.973 1.00 2.86 H new ATOM 0 HA2 GLY A 37 -8.603 11.110 2.580 1.00 2.81 H new ATOM 0 HA3 GLY A 37 -9.240 12.491 1.709 1.00 2.81 H new ATOM 537 N ARG A 38 -6.864 10.451 0.645 1.00 2.09 N ATOM 538 CA ARG A 38 -6.336 9.805 -0.596 1.00 1.58 C ATOM 539 C ARG A 38 -5.992 8.336 -0.322 1.00 1.17 C ATOM 540 O ARG A 38 -5.707 7.961 0.798 1.00 1.24 O ATOM 541 CB ARG A 38 -5.081 10.550 -1.056 1.00 1.25 C ATOM 542 CG ARG A 38 -4.057 10.568 0.080 1.00 2.78 C ATOM 543 CD ARG A 38 -2.905 11.501 -0.301 1.00 2.63 C ATOM 544 NE ARG A 38 -1.614 10.782 -0.106 1.00 3.11 N ATOM 545 CZ ARG A 38 -0.720 11.276 0.707 1.00 4.27 C ATOM 546 NH1 ARG A 38 -0.215 12.451 0.448 1.00 4.36 N ATOM 547 NH2 ARG A 38 -0.361 10.579 1.749 1.00 5.49 N ATOM 0 H ARG A 38 -6.394 10.186 1.511 1.00 2.09 H new ATOM 0 HA ARG A 38 -7.097 9.848 -1.375 1.00 1.58 H new ATOM 0 HB2 ARG A 38 -4.657 10.064 -1.935 1.00 1.25 H new ATOM 0 HB3 ARG A 38 -5.336 11.569 -1.347 1.00 1.25 H new ATOM 0 HG2 ARG A 38 -4.526 10.907 1.004 1.00 2.78 H new ATOM 0 HG3 ARG A 38 -3.681 9.562 0.264 1.00 2.78 H new ATOM 0 HD2 ARG A 38 -3.006 11.819 -1.339 1.00 2.63 H new ATOM 0 HD3 ARG A 38 -2.931 12.401 0.313 1.00 2.63 H new ATOM 0 HE ARG A 38 -1.430 9.911 -0.604 1.00 3.11 H new ATOM 0 HH11 ARG A 38 -0.520 12.966 -0.378 1.00 4.36 H new ATOM 0 HH12 ARG A 38 0.485 12.854 1.071 1.00 4.36 H new ATOM 0 HH21 ARG A 38 -0.777 9.663 1.918 1.00 5.49 H new ATOM 0 HH22 ARG A 38 0.336 10.949 2.395 1.00 5.49 H new ATOM 561 N LEU A 39 -6.026 7.538 -1.354 1.00 0.93 N ATOM 562 CA LEU A 39 -5.709 6.089 -1.176 1.00 0.82 C ATOM 563 C LEU A 39 -4.267 5.920 -0.680 1.00 0.97 C ATOM 564 O LEU A 39 -3.362 6.575 -1.157 1.00 1.48 O ATOM 565 CB LEU A 39 -5.885 5.375 -2.525 1.00 1.02 C ATOM 566 CG LEU A 39 -5.480 3.895 -2.403 1.00 1.60 C ATOM 567 CD1 LEU A 39 -6.307 3.224 -1.304 1.00 1.92 C ATOM 568 CD2 LEU A 39 -5.758 3.193 -3.734 1.00 1.77 C ATOM 0 H LEU A 39 -6.257 7.822 -2.306 1.00 0.93 H new ATOM 0 HA LEU A 39 -6.382 5.655 -0.436 1.00 0.82 H new ATOM 0 HB2 LEU A 39 -6.922 5.449 -2.851 1.00 1.02 H new ATOM 0 HB3 LEU A 39 -5.276 5.864 -3.285 1.00 1.02 H new ATOM 0 HG LEU A 39 -4.421 3.826 -2.155 1.00 1.60 H new ATOM 0 HD11 LEU A 39 -6.018 2.176 -1.220 1.00 1.92 H new ATOM 0 HD12 LEU A 39 -6.127 3.728 -0.354 1.00 1.92 H new ATOM 0 HD13 LEU A 39 -7.366 3.290 -1.554 1.00 1.92 H new ATOM 0 HD21 LEU A 39 -5.474 2.143 -3.658 1.00 1.77 H new ATOM 0 HD22 LEU A 39 -6.820 3.266 -3.969 1.00 1.77 H new ATOM 0 HD23 LEU A 39 -5.178 3.669 -4.525 1.00 1.77 H new ATOM 580 N THR A 40 -4.088 5.041 0.271 1.00 0.88 N ATOM 581 CA THR A 40 -2.716 4.809 0.811 1.00 0.97 C ATOM 582 C THR A 40 -2.548 3.341 1.214 1.00 1.27 C ATOM 583 O THR A 40 -2.558 2.461 0.375 1.00 2.03 O ATOM 584 CB THR A 40 -2.500 5.702 2.035 1.00 0.91 C ATOM 585 OG1 THR A 40 -3.687 5.551 2.807 1.00 0.84 O ATOM 586 CG2 THR A 40 -2.454 7.177 1.653 1.00 1.10 C ATOM 0 H THR A 40 -4.826 4.478 0.694 1.00 0.88 H new ATOM 0 HA THR A 40 -1.982 5.050 0.042 1.00 0.97 H new ATOM 0 HB THR A 40 -1.571 5.428 2.535 1.00 0.91 H new ATOM 0 HG1 THR A 40 -4.152 4.732 2.536 1.00 0.84 H new ATOM 0 HG21 THR A 40 -2.299 7.780 2.548 1.00 1.10 H new ATOM 0 HG22 THR A 40 -1.634 7.347 0.955 1.00 1.10 H new ATOM 0 HG23 THR A 40 -3.396 7.461 1.183 1.00 1.10 H new ATOM 594 N ARG A 41 -2.399 3.115 2.495 1.00 1.27 N ATOM 595 CA ARG A 41 -2.227 1.714 2.995 1.00 1.54 C ATOM 596 C ARG A 41 -3.359 1.359 3.967 1.00 1.08 C ATOM 597 O ARG A 41 -3.871 0.258 3.953 1.00 0.84 O ATOM 598 CB ARG A 41 -0.884 1.609 3.718 1.00 2.26 C ATOM 599 CG ARG A 41 -0.754 0.218 4.346 1.00 2.87 C ATOM 600 CD ARG A 41 0.693 0.005 4.801 1.00 3.19 C ATOM 601 NE ARG A 41 0.992 0.950 5.915 1.00 4.69 N ATOM 602 CZ ARG A 41 1.505 0.490 7.024 1.00 5.17 C ATOM 603 NH1 ARG A 41 0.752 -0.219 7.820 1.00 5.39 N ATOM 604 NH2 ARG A 41 2.752 0.756 7.298 1.00 5.62 N ATOM 0 H ARG A 41 -2.389 3.837 3.216 1.00 1.27 H new ATOM 0 HA ARG A 41 -2.255 1.022 2.153 1.00 1.54 H new ATOM 0 HB2 ARG A 41 -0.067 1.782 3.018 1.00 2.26 H new ATOM 0 HB3 ARG A 41 -0.812 2.377 4.489 1.00 2.26 H new ATOM 0 HG2 ARG A 41 -1.432 0.124 5.194 1.00 2.87 H new ATOM 0 HG3 ARG A 41 -1.038 -0.548 3.624 1.00 2.87 H new ATOM 0 HD2 ARG A 41 0.837 -1.024 5.130 1.00 3.19 H new ATOM 0 HD3 ARG A 41 1.378 0.173 3.970 1.00 3.19 H new ATOM 0 HE ARG A 41 0.798 1.946 5.812 1.00 4.69 H new ATOM 0 HH11 ARG A 41 -0.220 -0.405 7.571 1.00 5.39 H new ATOM 0 HH12 ARG A 41 1.135 -0.587 8.691 1.00 5.39 H new ATOM 0 HH21 ARG A 41 3.308 1.315 6.651 1.00 5.62 H new ATOM 0 HH22 ARG A 41 3.171 0.406 8.160 1.00 5.62 H new ATOM 618 N GLU A 42 -3.725 2.304 4.791 1.00 1.08 N ATOM 619 CA GLU A 42 -4.819 2.039 5.772 1.00 1.01 C ATOM 620 C GLU A 42 -6.182 2.089 5.073 1.00 0.65 C ATOM 621 O GLU A 42 -7.135 2.618 5.610 1.00 1.28 O ATOM 622 CB GLU A 42 -4.775 3.099 6.873 1.00 1.41 C ATOM 623 CG GLU A 42 -3.462 2.966 7.647 1.00 1.22 C ATOM 624 CD GLU A 42 -3.769 2.639 9.110 1.00 2.27 C ATOM 625 OE1 GLU A 42 -4.226 1.530 9.333 1.00 3.03 O ATOM 626 OE2 GLU A 42 -3.528 3.516 9.924 1.00 2.73 O ATOM 0 H GLU A 42 -3.319 3.239 4.828 1.00 1.08 H new ATOM 0 HA GLU A 42 -4.679 1.048 6.203 1.00 1.01 H new ATOM 0 HB2 GLU A 42 -4.856 4.095 6.439 1.00 1.41 H new ATOM 0 HB3 GLU A 42 -5.623 2.976 7.547 1.00 1.41 H new ATOM 0 HG2 GLU A 42 -2.846 2.181 7.208 1.00 1.22 H new ATOM 0 HG3 GLU A 42 -2.892 3.893 7.581 1.00 1.22 H new ATOM 633 N ASP A 43 -6.239 1.536 3.888 1.00 0.37 N ATOM 634 CA ASP A 43 -7.528 1.535 3.127 1.00 0.63 C ATOM 635 C ASP A 43 -7.840 0.123 2.621 1.00 0.68 C ATOM 636 O ASP A 43 -8.938 -0.371 2.787 1.00 0.81 O ATOM 637 CB ASP A 43 -7.403 2.483 1.936 1.00 1.04 C ATOM 638 CG ASP A 43 -6.425 3.607 2.285 1.00 1.85 C ATOM 639 OD1 ASP A 43 -5.245 3.378 2.078 1.00 3.41 O ATOM 640 OD2 ASP A 43 -6.913 4.628 2.737 1.00 0.97 O ATOM 0 H ASP A 43 -5.454 1.087 3.416 1.00 0.37 H new ATOM 0 HA ASP A 43 -8.334 1.863 3.783 1.00 0.63 H new ATOM 0 HB2 ASP A 43 -7.052 1.939 1.059 1.00 1.04 H new ATOM 0 HB3 ASP A 43 -8.378 2.899 1.684 1.00 1.04 H new ATOM 645 N VAL A 44 -6.864 -0.494 2.014 1.00 0.74 N ATOM 646 CA VAL A 44 -7.083 -1.874 1.488 1.00 0.92 C ATOM 647 C VAL A 44 -7.124 -2.883 2.640 1.00 0.59 C ATOM 648 O VAL A 44 -8.000 -3.721 2.703 1.00 0.42 O ATOM 649 CB VAL A 44 -5.941 -2.234 0.540 1.00 1.40 C ATOM 650 CG1 VAL A 44 -6.314 -3.493 -0.245 1.00 1.53 C ATOM 651 CG2 VAL A 44 -5.711 -1.080 -0.436 1.00 1.79 C ATOM 0 H VAL A 44 -5.932 -0.108 1.860 1.00 0.74 H new ATOM 0 HA VAL A 44 -8.035 -1.907 0.958 1.00 0.92 H new ATOM 0 HB VAL A 44 -5.032 -2.415 1.114 1.00 1.40 H new ATOM 0 HG11 VAL A 44 -5.501 -3.753 -0.923 1.00 1.53 H new ATOM 0 HG12 VAL A 44 -6.486 -4.316 0.448 1.00 1.53 H new ATOM 0 HG13 VAL A 44 -7.221 -3.308 -0.820 1.00 1.53 H new ATOM 0 HG21 VAL A 44 -4.896 -1.334 -1.114 1.00 1.79 H new ATOM 0 HG22 VAL A 44 -6.620 -0.903 -1.011 1.00 1.79 H new ATOM 0 HG23 VAL A 44 -5.453 -0.179 0.120 1.00 1.79 H new ATOM 661 N GLU A 45 -6.169 -2.783 3.523 1.00 0.70 N ATOM 662 CA GLU A 45 -6.130 -3.719 4.670 1.00 0.68 C ATOM 663 C GLU A 45 -7.454 -3.671 5.442 1.00 0.46 C ATOM 664 O GLU A 45 -7.969 -4.690 5.859 1.00 0.79 O ATOM 665 CB GLU A 45 -4.983 -3.309 5.584 1.00 0.81 C ATOM 666 CG GLU A 45 -5.330 -1.985 6.266 1.00 2.01 C ATOM 667 CD GLU A 45 -4.063 -1.388 6.883 1.00 2.28 C ATOM 668 OE1 GLU A 45 -3.059 -1.418 6.191 1.00 2.01 O ATOM 669 OE2 GLU A 45 -4.172 -0.935 8.011 1.00 3.21 O ATOM 0 H GLU A 45 -5.418 -2.094 3.496 1.00 0.70 H new ATOM 0 HA GLU A 45 -5.981 -4.737 4.311 1.00 0.68 H new ATOM 0 HB2 GLU A 45 -4.805 -4.081 6.332 1.00 0.81 H new ATOM 0 HB3 GLU A 45 -4.063 -3.205 5.008 1.00 0.81 H new ATOM 0 HG2 GLU A 45 -5.758 -1.291 5.543 1.00 2.01 H new ATOM 0 HG3 GLU A 45 -6.083 -2.146 7.037 1.00 2.01 H new ATOM 676 N LYS A 46 -7.976 -2.488 5.616 1.00 0.28 N ATOM 677 CA LYS A 46 -9.266 -2.361 6.354 1.00 0.75 C ATOM 678 C LYS A 46 -10.363 -3.135 5.618 1.00 0.57 C ATOM 679 O LYS A 46 -11.459 -3.296 6.119 1.00 0.67 O ATOM 680 CB LYS A 46 -9.651 -0.885 6.439 1.00 1.17 C ATOM 681 CG LYS A 46 -10.590 -0.679 7.631 1.00 1.72 C ATOM 682 CD LYS A 46 -11.408 0.594 7.411 1.00 2.74 C ATOM 683 CE LYS A 46 -12.664 0.253 6.606 1.00 4.32 C ATOM 684 NZ LYS A 46 -13.785 -0.112 7.518 1.00 4.93 N ATOM 0 H LYS A 46 -7.571 -1.613 5.284 1.00 0.28 H new ATOM 0 HA LYS A 46 -9.153 -2.771 7.358 1.00 0.75 H new ATOM 0 HB2 LYS A 46 -8.758 -0.270 6.553 1.00 1.17 H new ATOM 0 HB3 LYS A 46 -10.140 -0.570 5.517 1.00 1.17 H new ATOM 0 HG2 LYS A 46 -11.253 -1.537 7.740 1.00 1.72 H new ATOM 0 HG3 LYS A 46 -10.015 -0.601 8.554 1.00 1.72 H new ATOM 0 HD2 LYS A 46 -11.684 1.033 8.370 1.00 2.74 H new ATOM 0 HD3 LYS A 46 -10.812 1.336 6.880 1.00 2.74 H new ATOM 0 HE2 LYS A 46 -12.951 1.105 5.990 1.00 4.32 H new ATOM 0 HE3 LYS A 46 -12.455 -0.574 5.928 1.00 4.32 H new ATOM 0 HZ1 LYS A 46 -14.630 -0.341 6.956 1.00 4.93 H new ATOM 0 HZ2 LYS A 46 -13.514 -0.939 8.088 1.00 4.93 H new ATOM 0 HZ3 LYS A 46 -13.995 0.688 8.148 1.00 4.93 H new ATOM 698 N HIS A 47 -10.038 -3.596 4.441 1.00 0.35 N ATOM 699 CA HIS A 47 -11.039 -4.366 3.646 1.00 0.22 C ATOM 700 C HIS A 47 -10.786 -5.870 3.797 1.00 0.29 C ATOM 701 O HIS A 47 -11.711 -6.650 3.912 1.00 0.54 O ATOM 702 CB HIS A 47 -10.910 -3.971 2.176 1.00 0.56 C ATOM 703 CG HIS A 47 -12.268 -4.116 1.487 1.00 0.55 C ATOM 704 ND1 HIS A 47 -13.277 -3.413 1.732 1.00 0.63 N ATOM 705 CD2 HIS A 47 -12.668 -4.994 0.498 1.00 0.56 C ATOM 706 CE1 HIS A 47 -14.264 -3.751 1.006 1.00 0.66 C ATOM 707 NE2 HIS A 47 -13.966 -4.755 0.185 1.00 0.57 N ATOM 0 H HIS A 47 -9.128 -3.474 3.997 1.00 0.35 H new ATOM 0 HA HIS A 47 -12.042 -4.141 4.007 1.00 0.22 H new ATOM 0 HB2 HIS A 47 -10.557 -2.943 2.094 1.00 0.56 H new ATOM 0 HB3 HIS A 47 -10.171 -4.602 1.683 1.00 0.56 H new ATOM 0 HD2 HIS A 47 -12.045 -5.751 0.045 1.00 0.56 H new ATOM 0 HE1 HIS A 47 -15.234 -3.278 1.050 1.00 0.66 H new ATOM 0 HE2 HIS A 47 -14.559 -5.223 -0.501 1.00 0.57 H new ATOM 715 N LEU A 48 -9.535 -6.244 3.793 1.00 0.38 N ATOM 716 CA LEU A 48 -9.201 -7.692 3.938 1.00 0.83 C ATOM 717 C LEU A 48 -9.342 -8.121 5.402 1.00 1.17 C ATOM 718 O LEU A 48 -8.650 -9.007 5.861 1.00 1.40 O ATOM 719 CB LEU A 48 -7.761 -7.924 3.476 1.00 0.73 C ATOM 720 CG LEU A 48 -7.486 -7.076 2.232 1.00 0.81 C ATOM 721 CD1 LEU A 48 -6.104 -7.428 1.677 1.00 0.80 C ATOM 722 CD2 LEU A 48 -8.547 -7.378 1.173 1.00 1.48 C ATOM 0 H LEU A 48 -8.736 -5.617 3.697 1.00 0.38 H new ATOM 0 HA LEU A 48 -9.886 -8.281 3.329 1.00 0.83 H new ATOM 0 HB2 LEU A 48 -7.065 -7.659 4.272 1.00 0.73 H new ATOM 0 HB3 LEU A 48 -7.604 -8.979 3.253 1.00 0.73 H new ATOM 0 HG LEU A 48 -7.518 -6.018 2.493 1.00 0.81 H new ATOM 0 HD11 LEU A 48 -5.904 -6.826 0.791 1.00 0.80 H new ATOM 0 HD12 LEU A 48 -5.346 -7.224 2.433 1.00 0.80 H new ATOM 0 HD13 LEU A 48 -6.077 -8.485 1.412 1.00 0.80 H new ATOM 0 HD21 LEU A 48 -8.356 -6.776 0.284 1.00 1.48 H new ATOM 0 HD22 LEU A 48 -8.509 -8.435 0.911 1.00 1.48 H new ATOM 0 HD23 LEU A 48 -9.534 -7.138 1.568 1.00 1.48 H new