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 -4:sc= 0.768 USER MOD Single : A 23 HIS : no HD1:sc= -3.3! C(o=-3.3!,f=-2.8!) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0.0019) USER MOD Single : A 28 SER OG : rot 180:sc= 0.0707 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.315 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.0597 USER MOD Single : A 46 LYS NZ :NH3+ -156:sc= -0.126 (180deg=-1.2) USER MOD Single : A 47 HIS : no HD1:sc= -0.0153 X(o=-0.015,f=-0.017) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 4.916 1.552 -2.643 1.00 0.99 N ATOM 181 CA SER A 13 5.711 0.550 -3.423 1.00 1.20 C ATOM 182 C SER A 13 4.989 0.212 -4.747 1.00 0.87 C ATOM 183 O SER A 13 3.813 0.473 -4.893 1.00 0.70 O ATOM 184 CB SER A 13 5.867 -0.720 -2.588 1.00 1.46 C ATOM 185 OG SER A 13 5.040 -0.495 -1.456 1.00 1.22 O ATOM 0 HA SER A 13 6.691 0.967 -3.653 1.00 1.20 H new ATOM 0 HB2 SER A 13 5.551 -1.603 -3.143 1.00 1.46 H new ATOM 0 HB3 SER A 13 6.905 -0.881 -2.297 1.00 1.46 H new ATOM 0 HG SER A 13 4.672 0.413 -1.495 1.00 1.22 H new ATOM 191 N PRO A 14 5.718 -0.372 -5.691 1.00 0.86 N ATOM 192 CA PRO A 14 5.140 -0.747 -6.993 1.00 0.79 C ATOM 193 C PRO A 14 4.014 -1.776 -6.821 1.00 0.43 C ATOM 194 O PRO A 14 2.961 -1.655 -7.415 1.00 0.49 O ATOM 195 CB PRO A 14 6.296 -1.373 -7.782 1.00 1.00 C ATOM 196 CG PRO A 14 7.524 -1.448 -6.826 1.00 1.07 C ATOM 197 CD PRO A 14 7.149 -0.697 -5.537 1.00 1.05 C ATOM 0 HA PRO A 14 4.707 0.117 -7.498 1.00 0.79 H new ATOM 0 HB2 PRO A 14 6.025 -2.367 -8.137 1.00 1.00 H new ATOM 0 HB3 PRO A 14 6.530 -0.773 -8.661 1.00 1.00 H new ATOM 0 HG2 PRO A 14 7.777 -2.485 -6.606 1.00 1.07 H new ATOM 0 HG3 PRO A 14 8.401 -0.998 -7.291 1.00 1.07 H new ATOM 0 HD2 PRO A 14 7.321 -1.314 -4.655 1.00 1.05 H new ATOM 0 HD3 PRO A 14 7.749 0.205 -5.417 1.00 1.05 H new ATOM 205 N ALA A 15 4.266 -2.764 -6.008 1.00 0.55 N ATOM 206 CA ALA A 15 3.239 -3.826 -5.789 1.00 0.49 C ATOM 207 C ALA A 15 1.900 -3.215 -5.356 1.00 0.41 C ATOM 208 O ALA A 15 0.921 -3.917 -5.202 1.00 0.62 O ATOM 209 CB ALA A 15 3.736 -4.779 -4.703 1.00 0.62 C ATOM 0 H ALA A 15 5.134 -2.884 -5.487 1.00 0.55 H new ATOM 0 HA ALA A 15 3.084 -4.363 -6.725 1.00 0.49 H new ATOM 0 HB1 ALA A 15 2.993 -5.559 -4.535 1.00 0.62 H new ATOM 0 HB2 ALA A 15 4.674 -5.234 -5.020 1.00 0.62 H new ATOM 0 HB3 ALA A 15 3.896 -4.225 -3.778 1.00 0.62 H new ATOM 215 N ILE A 16 1.879 -1.923 -5.170 1.00 0.39 N ATOM 216 CA ILE A 16 0.601 -1.272 -4.747 1.00 0.35 C ATOM 217 C ILE A 16 -0.423 -1.302 -5.889 1.00 0.27 C ATOM 218 O ILE A 16 -1.594 -1.534 -5.666 1.00 0.43 O ATOM 219 CB ILE A 16 0.872 0.181 -4.352 1.00 0.52 C ATOM 220 CG1 ILE A 16 -0.427 0.783 -3.787 1.00 0.66 C ATOM 221 CG2 ILE A 16 1.313 0.969 -5.593 1.00 0.72 C ATOM 222 CD1 ILE A 16 -0.158 2.201 -3.279 1.00 0.76 C ATOM 0 H ILE A 16 2.675 -1.297 -5.289 1.00 0.39 H new ATOM 0 HA ILE A 16 0.198 -1.820 -3.895 1.00 0.35 H new ATOM 0 HB ILE A 16 1.660 0.230 -3.601 1.00 0.52 H new ATOM 0 HG12 ILE A 16 -1.196 0.802 -4.559 1.00 0.66 H new ATOM 0 HG13 ILE A 16 -0.805 0.161 -2.976 1.00 0.66 H new ATOM 0 HG21 ILE A 16 1.507 2.005 -5.316 1.00 0.72 H new ATOM 0 HG22 ILE A 16 2.221 0.526 -6.001 1.00 0.72 H new ATOM 0 HG23 ILE A 16 0.524 0.936 -6.344 1.00 0.72 H new ATOM 0 HD11 ILE A 16 -1.079 2.625 -2.879 1.00 0.76 H new ATOM 0 HD12 ILE A 16 0.597 2.169 -2.494 1.00 0.76 H new ATOM 0 HD13 ILE A 16 0.200 2.820 -4.101 1.00 0.76 H new ATOM 234 N ARG A 17 0.038 -1.064 -7.087 1.00 0.27 N ATOM 235 CA ARG A 17 -0.904 -1.071 -8.247 1.00 0.22 C ATOM 236 C ARG A 17 -1.347 -2.502 -8.561 1.00 0.18 C ATOM 237 O ARG A 17 -2.487 -2.740 -8.905 1.00 0.26 O ATOM 238 CB ARG A 17 -0.202 -0.472 -9.470 1.00 0.39 C ATOM 239 CG ARG A 17 -0.440 1.048 -9.510 1.00 1.05 C ATOM 240 CD ARG A 17 -1.911 1.346 -9.853 1.00 2.52 C ATOM 241 NE ARG A 17 -1.956 2.359 -10.945 1.00 2.85 N ATOM 242 CZ ARG A 17 -3.057 2.516 -11.630 1.00 3.98 C ATOM 243 NH1 ARG A 17 -4.110 1.819 -11.301 1.00 4.93 N ATOM 244 NH2 ARG A 17 -3.067 3.365 -12.621 1.00 4.45 N ATOM 0 H ARG A 17 1.013 -0.867 -7.313 1.00 0.27 H new ATOM 0 HA ARG A 17 -1.783 -0.478 -7.997 1.00 0.22 H new ATOM 0 HB2 ARG A 17 0.867 -0.682 -9.427 1.00 0.39 H new ATOM 0 HB3 ARG A 17 -0.581 -0.934 -10.382 1.00 0.39 H new ATOM 0 HG2 ARG A 17 -0.187 1.489 -8.546 1.00 1.05 H new ATOM 0 HG3 ARG A 17 0.214 1.507 -10.251 1.00 1.05 H new ATOM 0 HD2 ARG A 17 -2.418 0.433 -10.165 1.00 2.52 H new ATOM 0 HD3 ARG A 17 -2.436 1.717 -8.973 1.00 2.52 H new ATOM 0 HE ARG A 17 -1.134 2.925 -11.156 1.00 2.85 H new ATOM 0 HH11 ARG A 17 -4.065 1.165 -10.520 1.00 4.93 H new ATOM 0 HH12 ARG A 17 -4.978 1.929 -11.825 1.00 4.93 H new ATOM 0 HH21 ARG A 17 -2.224 3.892 -12.849 1.00 4.45 H new ATOM 0 HH22 ARG A 17 -3.917 3.501 -13.167 1.00 4.45 H new ATOM 258 N ARG A 18 -0.435 -3.426 -8.436 1.00 0.17 N ATOM 259 CA ARG A 18 -0.786 -4.845 -8.724 1.00 0.28 C ATOM 260 C ARG A 18 -1.579 -5.443 -7.556 1.00 0.21 C ATOM 261 O ARG A 18 -2.142 -6.514 -7.668 1.00 0.14 O ATOM 262 CB ARG A 18 0.499 -5.645 -8.932 1.00 0.40 C ATOM 263 CG ARG A 18 1.221 -5.116 -10.174 1.00 0.46 C ATOM 264 CD ARG A 18 1.174 -6.180 -11.272 1.00 0.80 C ATOM 265 NE ARG A 18 1.759 -5.613 -12.521 1.00 1.13 N ATOM 266 CZ ARG A 18 2.681 -6.283 -13.157 1.00 1.57 C ATOM 267 NH1 ARG A 18 2.352 -7.392 -13.760 1.00 2.12 N ATOM 268 NH2 ARG A 18 3.901 -5.821 -13.168 1.00 2.01 N ATOM 0 H ARG A 18 0.530 -3.262 -8.149 1.00 0.17 H new ATOM 0 HA ARG A 18 -1.400 -4.888 -9.623 1.00 0.28 H new ATOM 0 HB2 ARG A 18 1.143 -5.557 -8.057 1.00 0.40 H new ATOM 0 HB3 ARG A 18 0.268 -6.703 -9.053 1.00 0.40 H new ATOM 0 HG2 ARG A 18 0.748 -4.197 -10.521 1.00 0.46 H new ATOM 0 HG3 ARG A 18 2.255 -4.871 -9.932 1.00 0.46 H new ATOM 0 HD2 ARG A 18 1.731 -7.065 -10.963 1.00 0.80 H new ATOM 0 HD3 ARG A 18 0.145 -6.495 -11.447 1.00 0.80 H new ATOM 0 HE ARG A 18 1.442 -4.710 -12.875 1.00 1.13 H new ATOM 0 HH11 ARG A 18 1.387 -7.722 -13.730 1.00 2.12 H new ATOM 0 HH12 ARG A 18 3.059 -7.929 -14.262 1.00 2.12 H new ATOM 0 HH21 ARG A 18 4.121 -4.950 -12.685 1.00 2.01 H new ATOM 0 HH22 ARG A 18 4.635 -6.331 -13.660 1.00 2.01 H new ATOM 282 N LEU A 19 -1.606 -4.736 -6.458 1.00 0.26 N ATOM 283 CA LEU A 19 -2.359 -5.249 -5.275 1.00 0.23 C ATOM 284 C LEU A 19 -3.855 -5.331 -5.598 1.00 0.19 C ATOM 285 O LEU A 19 -4.549 -6.205 -5.117 1.00 0.23 O ATOM 286 CB LEU A 19 -2.144 -4.302 -4.096 1.00 0.18 C ATOM 287 CG LEU A 19 -2.645 -4.971 -2.813 1.00 0.22 C ATOM 288 CD1 LEU A 19 -1.472 -5.660 -2.114 1.00 0.37 C ATOM 289 CD2 LEU A 19 -3.231 -3.906 -1.885 1.00 0.28 C ATOM 0 H LEU A 19 -1.145 -3.835 -6.328 1.00 0.26 H new ATOM 0 HA LEU A 19 -1.997 -6.245 -5.022 1.00 0.23 H new ATOM 0 HB2 LEU A 19 -1.087 -4.054 -4.002 1.00 0.18 H new ATOM 0 HB3 LEU A 19 -2.677 -3.366 -4.264 1.00 0.18 H new ATOM 0 HG LEU A 19 -3.411 -5.707 -3.057 1.00 0.22 H new ATOM 0 HD11 LEU A 19 -1.823 -6.138 -1.200 1.00 0.37 H new ATOM 0 HD12 LEU A 19 -1.045 -6.413 -2.776 1.00 0.37 H new ATOM 0 HD13 LEU A 19 -0.710 -4.920 -1.867 1.00 0.37 H new ATOM 0 HD21 LEU A 19 -3.589 -4.378 -0.970 1.00 0.28 H new ATOM 0 HD22 LEU A 19 -2.461 -3.175 -1.639 1.00 0.28 H new ATOM 0 HD23 LEU A 19 -4.061 -3.405 -2.384 1.00 0.28 H new ATOM 301 N LEU A 20 -4.317 -4.417 -6.406 1.00 0.28 N ATOM 302 CA LEU A 20 -5.763 -4.429 -6.772 1.00 0.34 C ATOM 303 C LEU A 20 -6.034 -5.527 -7.806 1.00 0.41 C ATOM 304 O LEU A 20 -7.118 -6.072 -7.866 1.00 0.41 O ATOM 305 CB LEU A 20 -6.139 -3.070 -7.360 1.00 0.40 C ATOM 306 CG LEU A 20 -6.498 -2.114 -6.221 1.00 0.38 C ATOM 307 CD1 LEU A 20 -6.170 -0.680 -6.643 1.00 0.28 C ATOM 308 CD2 LEU A 20 -7.996 -2.222 -5.926 1.00 0.81 C ATOM 0 H LEU A 20 -3.764 -3.670 -6.825 1.00 0.28 H new ATOM 0 HA LEU A 20 -6.360 -4.627 -5.882 1.00 0.34 H new ATOM 0 HB2 LEU A 20 -5.308 -2.668 -7.940 1.00 0.40 H new ATOM 0 HB3 LEU A 20 -6.983 -3.176 -8.042 1.00 0.40 H new ATOM 0 HG LEU A 20 -5.927 -2.374 -5.329 1.00 0.38 H new ATOM 0 HD11 LEU A 20 -6.424 0.005 -5.834 1.00 0.28 H new ATOM 0 HD12 LEU A 20 -5.106 -0.600 -6.865 1.00 0.28 H new ATOM 0 HD13 LEU A 20 -6.746 -0.421 -7.532 1.00 0.28 H new ATOM 0 HD21 LEU A 20 -8.257 -1.542 -5.115 1.00 0.81 H new ATOM 0 HD22 LEU A 20 -8.563 -1.956 -6.818 1.00 0.81 H new ATOM 0 HD23 LEU A 20 -8.237 -3.244 -5.634 1.00 0.81 H new ATOM 320 N ALA A 21 -5.041 -5.827 -8.596 1.00 0.49 N ATOM 321 CA ALA A 21 -5.220 -6.887 -9.630 1.00 0.58 C ATOM 322 C ALA A 21 -5.013 -8.273 -9.007 1.00 0.54 C ATOM 323 O ALA A 21 -5.206 -9.283 -9.654 1.00 0.78 O ATOM 324 CB ALA A 21 -4.200 -6.674 -10.747 1.00 0.68 C ATOM 0 H ALA A 21 -4.120 -5.389 -8.572 1.00 0.49 H new ATOM 0 HA ALA A 21 -6.231 -6.828 -10.033 1.00 0.58 H new ATOM 0 HB1 ALA A 21 -4.325 -7.446 -11.506 1.00 0.68 H new ATOM 0 HB2 ALA A 21 -4.353 -5.693 -11.198 1.00 0.68 H new ATOM 0 HB3 ALA A 21 -3.192 -6.731 -10.335 1.00 0.68 H new ATOM 330 N GLU A 22 -4.626 -8.289 -7.760 1.00 0.35 N ATOM 331 CA GLU A 22 -4.402 -9.597 -7.078 1.00 0.41 C ATOM 332 C GLU A 22 -5.671 -10.030 -6.335 1.00 0.34 C ATOM 333 O GLU A 22 -6.067 -11.177 -6.395 1.00 0.29 O ATOM 334 CB GLU A 22 -3.253 -9.450 -6.082 1.00 0.44 C ATOM 335 CG GLU A 22 -2.641 -10.826 -5.812 1.00 0.44 C ATOM 336 CD GLU A 22 -1.540 -10.692 -4.758 1.00 1.33 C ATOM 337 OE1 GLU A 22 -0.730 -9.797 -4.933 1.00 1.74 O ATOM 338 OE2 GLU A 22 -1.572 -11.490 -3.837 1.00 2.18 O ATOM 0 H GLU A 22 -4.456 -7.462 -7.188 1.00 0.35 H new ATOM 0 HA GLU A 22 -4.155 -10.354 -7.823 1.00 0.41 H new ATOM 0 HB2 GLU A 22 -2.496 -8.774 -6.479 1.00 0.44 H new ATOM 0 HB3 GLU A 22 -3.616 -9.011 -5.152 1.00 0.44 H new ATOM 0 HG2 GLU A 22 -3.410 -11.517 -5.466 1.00 0.44 H new ATOM 0 HG3 GLU A 22 -2.231 -11.241 -6.732 1.00 0.44 H new ATOM 345 N HIS A 23 -6.278 -9.099 -5.648 1.00 0.38 N ATOM 346 CA HIS A 23 -7.523 -9.432 -4.893 1.00 0.34 C ATOM 347 C HIS A 23 -8.757 -8.993 -5.690 1.00 0.26 C ATOM 348 O HIS A 23 -9.853 -9.455 -5.446 1.00 0.16 O ATOM 349 CB HIS A 23 -7.499 -8.707 -3.549 1.00 0.33 C ATOM 350 CG HIS A 23 -6.140 -8.924 -2.881 1.00 0.40 C ATOM 351 ND1 HIS A 23 -5.629 -10.043 -2.640 1.00 0.43 N ATOM 352 CD2 HIS A 23 -5.224 -7.997 -2.419 1.00 0.45 C ATOM 353 CE1 HIS A 23 -4.495 -9.922 -2.078 1.00 0.49 C ATOM 354 NE2 HIS A 23 -4.155 -8.648 -1.896 1.00 0.51 N ATOM 0 H HIS A 23 -5.969 -8.129 -5.576 1.00 0.38 H new ATOM 0 HA HIS A 23 -7.572 -10.509 -4.734 1.00 0.34 H new ATOM 0 HB2 HIS A 23 -7.680 -7.642 -3.694 1.00 0.33 H new ATOM 0 HB3 HIS A 23 -8.296 -9.081 -2.907 1.00 0.33 H new ATOM 0 HD2 HIS A 23 -5.341 -6.924 -2.467 1.00 0.45 H new ATOM 0 HE1 HIS A 23 -3.878 -10.758 -1.782 1.00 0.49 H new ATOM 0 HE2 HIS A 23 -3.311 -8.262 -1.473 1.00 0.51 H new ATOM 362 N ASN A 24 -8.547 -8.107 -6.626 1.00 0.42 N ATOM 363 CA ASN A 24 -9.694 -7.625 -7.450 1.00 0.38 C ATOM 364 C ASN A 24 -10.759 -6.982 -6.553 1.00 0.30 C ATOM 365 O ASN A 24 -11.728 -7.615 -6.183 1.00 0.44 O ATOM 366 CB ASN A 24 -10.304 -8.810 -8.200 1.00 0.34 C ATOM 367 CG ASN A 24 -11.131 -8.292 -9.378 1.00 1.15 C ATOM 368 OD1 ASN A 24 -12.280 -7.925 -9.231 1.00 2.16 O ATOM 369 ND2 ASN A 24 -10.586 -8.247 -10.563 1.00 1.41 N ATOM 0 H ASN A 24 -7.641 -7.699 -6.855 1.00 0.42 H new ATOM 0 HA ASN A 24 -9.337 -6.879 -8.161 1.00 0.38 H new ATOM 0 HB2 ASN A 24 -9.516 -9.473 -8.558 1.00 0.34 H new ATOM 0 HB3 ASN A 24 -10.933 -9.395 -7.529 1.00 0.34 H new ATOM 0 HD21 ASN A 24 -11.124 -7.905 -11.359 1.00 1.41 H new ATOM 0 HD22 ASN A 24 -9.622 -8.554 -10.693 1.00 1.41 H new ATOM 376 N LEU A 25 -10.553 -5.733 -6.224 1.00 0.31 N ATOM 377 CA LEU A 25 -11.541 -5.025 -5.353 1.00 0.29 C ATOM 378 C LEU A 25 -11.732 -3.584 -5.837 1.00 0.36 C ATOM 379 O LEU A 25 -10.785 -2.829 -5.932 1.00 0.71 O ATOM 380 CB LEU A 25 -11.023 -5.013 -3.914 1.00 0.35 C ATOM 381 CG LEU A 25 -11.505 -6.275 -3.190 1.00 0.61 C ATOM 382 CD1 LEU A 25 -10.507 -6.630 -2.086 1.00 0.65 C ATOM 383 CD2 LEU A 25 -12.874 -6.005 -2.560 1.00 0.75 C ATOM 0 H LEU A 25 -9.751 -5.176 -6.517 1.00 0.31 H new ATOM 0 HA LEU A 25 -12.498 -5.545 -5.399 1.00 0.29 H new ATOM 0 HB2 LEU A 25 -9.934 -4.970 -3.908 1.00 0.35 H new ATOM 0 HB3 LEU A 25 -11.380 -4.124 -3.395 1.00 0.35 H new ATOM 0 HG LEU A 25 -11.583 -7.099 -3.899 1.00 0.61 H new ATOM 0 HD11 LEU A 25 -10.843 -7.527 -1.566 1.00 0.65 H new ATOM 0 HD12 LEU A 25 -9.527 -6.812 -2.526 1.00 0.65 H new ATOM 0 HD13 LEU A 25 -10.439 -5.804 -1.378 1.00 0.65 H new ATOM 0 HD21 LEU A 25 -13.220 -6.901 -2.044 1.00 0.75 H new ATOM 0 HD22 LEU A 25 -12.791 -5.185 -1.847 1.00 0.75 H new ATOM 0 HD23 LEU A 25 -13.587 -5.737 -3.340 1.00 0.75 H new ATOM 395 N ASP A 26 -12.954 -3.235 -6.130 1.00 0.34 N ATOM 396 CA ASP A 26 -13.224 -1.847 -6.607 1.00 0.34 C ATOM 397 C ASP A 26 -12.990 -0.842 -5.474 1.00 0.22 C ATOM 398 O ASP A 26 -13.733 -0.804 -4.513 1.00 0.24 O ATOM 399 CB ASP A 26 -14.675 -1.754 -7.080 1.00 0.46 C ATOM 400 CG ASP A 26 -15.509 -2.818 -6.363 1.00 1.37 C ATOM 401 OD1 ASP A 26 -15.458 -2.813 -5.144 1.00 2.75 O ATOM 402 OD2 ASP A 26 -16.149 -3.574 -7.074 1.00 1.64 O ATOM 0 H ASP A 26 -13.770 -3.842 -6.061 1.00 0.34 H new ATOM 0 HA ASP A 26 -12.549 -1.613 -7.430 1.00 0.34 H new ATOM 0 HB2 ASP A 26 -15.074 -0.761 -6.872 1.00 0.46 H new ATOM 0 HB3 ASP A 26 -14.728 -1.900 -8.159 1.00 0.46 H new ATOM 407 N ALA A 27 -11.962 -0.052 -5.612 1.00 0.18 N ATOM 408 CA ALA A 27 -11.663 0.954 -4.550 1.00 0.18 C ATOM 409 C ALA A 27 -12.821 1.951 -4.425 1.00 0.24 C ATOM 410 O ALA A 27 -13.044 2.520 -3.374 1.00 0.30 O ATOM 411 CB ALA A 27 -10.384 1.703 -4.917 1.00 0.31 C ATOM 0 H ALA A 27 -11.321 -0.057 -6.405 1.00 0.18 H new ATOM 0 HA ALA A 27 -11.534 0.442 -3.596 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -10.160 2.440 -4.146 1.00 0.31 H new ATOM 0 HB2 ALA A 27 -9.558 0.996 -4.995 1.00 0.31 H new ATOM 0 HB3 ALA A 27 -10.520 2.209 -5.873 1.00 0.31 H new ATOM 417 N SER A 28 -13.532 2.142 -5.502 1.00 0.45 N ATOM 418 CA SER A 28 -14.678 3.098 -5.463 1.00 0.53 C ATOM 419 C SER A 28 -15.575 2.801 -4.257 1.00 0.39 C ATOM 420 O SER A 28 -16.180 3.693 -3.696 1.00 0.41 O ATOM 421 CB SER A 28 -15.490 2.957 -6.749 1.00 0.73 C ATOM 422 OG SER A 28 -14.510 2.765 -7.759 1.00 1.55 O ATOM 0 H SER A 28 -13.373 1.684 -6.399 1.00 0.45 H new ATOM 0 HA SER A 28 -14.295 4.114 -5.374 1.00 0.53 H new ATOM 0 HB2 SER A 28 -16.178 2.113 -6.696 1.00 0.73 H new ATOM 0 HB3 SER A 28 -16.091 3.846 -6.940 1.00 0.73 H new ATOM 0 HG SER A 28 -14.951 2.663 -8.628 1.00 1.55 H new ATOM 428 N ALA A 29 -15.641 1.552 -3.885 1.00 0.35 N ATOM 429 CA ALA A 29 -16.491 1.180 -2.717 1.00 0.39 C ATOM 430 C ALA A 29 -15.814 1.609 -1.412 1.00 0.43 C ATOM 431 O ALA A 29 -16.471 1.869 -0.424 1.00 0.57 O ATOM 432 CB ALA A 29 -16.697 -0.334 -2.711 1.00 0.41 C ATOM 0 H ALA A 29 -15.149 0.779 -4.334 1.00 0.35 H new ATOM 0 HA ALA A 29 -17.453 1.686 -2.797 1.00 0.39 H new ATOM 0 HB1 ALA A 29 -17.318 -0.613 -1.860 1.00 0.41 H new ATOM 0 HB2 ALA A 29 -17.190 -0.638 -3.635 1.00 0.41 H new ATOM 0 HB3 ALA A 29 -15.731 -0.832 -2.635 1.00 0.41 H new ATOM 438 N ILE A 30 -14.510 1.671 -1.437 1.00 0.39 N ATOM 439 CA ILE A 30 -13.774 2.082 -0.205 1.00 0.52 C ATOM 440 C ILE A 30 -13.688 3.610 -0.131 1.00 0.60 C ATOM 441 O ILE A 30 -13.252 4.257 -1.062 1.00 0.41 O ATOM 442 CB ILE A 30 -12.358 1.489 -0.249 1.00 0.55 C ATOM 443 CG1 ILE A 30 -12.441 -0.022 -0.546 1.00 0.45 C ATOM 444 CG2 ILE A 30 -11.650 1.725 1.101 1.00 0.72 C ATOM 445 CD1 ILE A 30 -13.403 -0.700 0.439 1.00 0.57 C ATOM 0 H ILE A 30 -13.927 1.458 -2.247 1.00 0.39 H new ATOM 0 HA ILE A 30 -14.304 1.715 0.674 1.00 0.52 H new ATOM 0 HB ILE A 30 -11.785 1.977 -1.037 1.00 0.55 H new ATOM 0 HG12 ILE A 30 -12.783 -0.181 -1.569 1.00 0.45 H new ATOM 0 HG13 ILE A 30 -11.451 -0.471 -0.467 1.00 0.45 H new ATOM 0 HG21 ILE A 30 -10.646 1.302 1.064 1.00 0.72 H new ATOM 0 HG22 ILE A 30 -11.586 2.795 1.296 1.00 0.72 H new ATOM 0 HG23 ILE A 30 -12.217 1.244 1.898 1.00 0.72 H new ATOM 0 HD11 ILE A 30 -13.455 -1.767 0.221 1.00 0.57 H new ATOM 0 HD12 ILE A 30 -13.043 -0.555 1.458 1.00 0.57 H new ATOM 0 HD13 ILE A 30 -14.396 -0.261 0.339 1.00 0.57 H new ATOM 457 N LYS A 31 -14.106 4.154 0.979 1.00 0.96 N ATOM 458 CA LYS A 31 -14.057 5.638 1.132 1.00 1.07 C ATOM 459 C LYS A 31 -12.609 6.106 1.321 1.00 1.08 C ATOM 460 O LYS A 31 -11.967 5.766 2.294 1.00 1.19 O ATOM 461 CB LYS A 31 -14.888 6.042 2.350 1.00 1.16 C ATOM 462 CG LYS A 31 -16.316 5.519 2.175 1.00 1.74 C ATOM 463 CD LYS A 31 -17.177 6.009 3.342 1.00 1.90 C ATOM 464 CE LYS A 31 -18.654 5.798 2.995 1.00 2.74 C ATOM 465 NZ LYS A 31 -19.471 5.691 4.237 1.00 3.39 N ATOM 0 H LYS A 31 -14.476 3.642 1.780 1.00 0.96 H new ATOM 0 HA LYS A 31 -14.461 6.105 0.234 1.00 1.07 H new ATOM 0 HB2 LYS A 31 -14.446 5.634 3.259 1.00 1.16 H new ATOM 0 HB3 LYS A 31 -14.895 7.127 2.458 1.00 1.16 H new ATOM 0 HG2 LYS A 31 -16.731 5.868 1.229 1.00 1.74 H new ATOM 0 HG3 LYS A 31 -16.316 4.430 2.140 1.00 1.74 H new ATOM 0 HD2 LYS A 31 -16.923 5.465 4.252 1.00 1.90 H new ATOM 0 HD3 LYS A 31 -16.983 7.064 3.536 1.00 1.90 H new ATOM 0 HE2 LYS A 31 -19.013 6.628 2.387 1.00 2.74 H new ATOM 0 HE3 LYS A 31 -18.768 4.893 2.398 1.00 2.74 H new ATOM 0 HZ1 LYS A 31 -20.470 5.548 3.984 1.00 3.39 H new ATOM 0 HZ2 LYS A 31 -19.138 4.884 4.803 1.00 3.39 H new ATOM 0 HZ3 LYS A 31 -19.376 6.566 4.792 1.00 3.39 H new ATOM 479 N GLY A 32 -12.130 6.877 0.384 1.00 1.02 N ATOM 480 CA GLY A 32 -10.729 7.376 0.491 1.00 1.02 C ATOM 481 C GLY A 32 -10.708 8.773 1.115 1.00 1.14 C ATOM 482 O GLY A 32 -11.193 9.724 0.534 1.00 1.32 O ATOM 0 H GLY A 32 -12.642 7.181 -0.444 1.00 1.02 H new ATOM 0 HA2 GLY A 32 -10.137 6.691 1.098 1.00 1.02 H new ATOM 0 HA3 GLY A 32 -10.270 7.405 -0.497 1.00 1.02 H new ATOM 486 N THR A 33 -10.146 8.869 2.289 1.00 1.09 N ATOM 487 CA THR A 33 -10.086 10.198 2.966 1.00 1.23 C ATOM 488 C THR A 33 -8.857 10.980 2.490 1.00 1.56 C ATOM 489 O THR A 33 -8.970 11.899 1.703 1.00 2.59 O ATOM 490 CB THR A 33 -10.002 9.985 4.481 1.00 1.02 C ATOM 491 OG1 THR A 33 -9.013 8.975 4.651 1.00 0.91 O ATOM 492 CG2 THR A 33 -11.292 9.383 5.033 1.00 1.04 C ATOM 0 H THR A 33 -9.729 8.094 2.805 1.00 1.09 H new ATOM 0 HA THR A 33 -10.982 10.768 2.720 1.00 1.23 H new ATOM 0 HB THR A 33 -9.800 10.933 4.980 1.00 1.02 H new ATOM 0 HG1 THR A 33 -8.901 8.784 5.606 1.00 0.91 H new ATOM 0 HG21 THR A 33 -11.197 9.245 6.110 1.00 1.04 H new ATOM 0 HG22 THR A 33 -12.125 10.054 4.825 1.00 1.04 H new ATOM 0 HG23 THR A 33 -11.476 8.419 4.559 1.00 1.04 H new ATOM 500 N GLY A 34 -7.708 10.598 2.979 1.00 1.30 N ATOM 501 CA GLY A 34 -6.464 11.308 2.566 1.00 1.44 C ATOM 502 C GLY A 34 -6.673 12.824 2.614 1.00 1.67 C ATOM 503 O GLY A 34 -7.642 13.302 3.170 1.00 1.72 O ATOM 0 H GLY A 34 -7.577 9.832 3.640 1.00 1.30 H new ATOM 0 HA2 GLY A 34 -5.642 11.027 3.224 1.00 1.44 H new ATOM 0 HA3 GLY A 34 -6.183 11.005 1.557 1.00 1.44 H new ATOM 507 N VAL A 35 -5.757 13.547 2.031 1.00 1.94 N ATOM 508 CA VAL A 35 -5.885 15.034 2.033 1.00 2.19 C ATOM 509 C VAL A 35 -6.729 15.494 0.841 1.00 2.28 C ATOM 510 O VAL A 35 -6.249 15.564 -0.273 1.00 2.23 O ATOM 511 CB VAL A 35 -4.491 15.655 1.941 1.00 2.33 C ATOM 512 CG1 VAL A 35 -4.585 17.151 2.247 1.00 2.51 C ATOM 513 CG2 VAL A 35 -3.574 14.986 2.968 1.00 2.09 C ATOM 0 H VAL A 35 -4.932 13.178 1.557 1.00 1.94 H new ATOM 0 HA VAL A 35 -6.374 15.352 2.954 1.00 2.19 H new ATOM 0 HB VAL A 35 -4.088 15.510 0.939 1.00 2.33 H new ATOM 0 HG11 VAL A 35 -3.593 17.599 2.183 1.00 2.51 H new ATOM 0 HG12 VAL A 35 -5.246 17.629 1.525 1.00 2.51 H new ATOM 0 HG13 VAL A 35 -4.982 17.293 3.252 1.00 2.51 H new ATOM 0 HG21 VAL A 35 -2.578 15.425 2.907 1.00 2.09 H new ATOM 0 HG22 VAL A 35 -3.977 15.138 3.969 1.00 2.09 H new ATOM 0 HG23 VAL A 35 -3.513 13.918 2.760 1.00 2.09 H new ATOM 523 N GLY A 36 -7.971 15.799 1.102 1.00 2.70 N ATOM 524 CA GLY A 36 -8.859 16.254 -0.004 1.00 2.82 C ATOM 525 C GLY A 36 -9.642 15.072 -0.577 1.00 2.56 C ATOM 526 O GLY A 36 -10.790 15.207 -0.954 1.00 3.16 O ATOM 0 H GLY A 36 -8.405 15.753 2.024 1.00 2.70 H new ATOM 0 HA2 GLY A 36 -9.550 17.012 0.364 1.00 2.82 H new ATOM 0 HA3 GLY A 36 -8.264 16.719 -0.789 1.00 2.82 H new ATOM 530 N GLY A 37 -9.004 13.934 -0.632 1.00 1.78 N ATOM 531 CA GLY A 37 -9.698 12.732 -1.177 1.00 1.46 C ATOM 532 C GLY A 37 -8.689 11.780 -1.823 1.00 1.22 C ATOM 533 O GLY A 37 -8.923 11.261 -2.896 1.00 1.11 O ATOM 0 H GLY A 37 -8.042 13.785 -0.327 1.00 1.78 H new ATOM 0 HA2 GLY A 37 -10.231 12.218 -0.377 1.00 1.46 H new ATOM 0 HA3 GLY A 37 -10.443 13.036 -1.912 1.00 1.46 H new ATOM 537 N ARG A 38 -7.588 11.569 -1.154 1.00 1.28 N ATOM 538 CA ARG A 38 -6.553 10.651 -1.716 1.00 1.16 C ATOM 539 C ARG A 38 -6.705 9.251 -1.112 1.00 1.11 C ATOM 540 O ARG A 38 -6.962 9.104 0.066 1.00 1.25 O ATOM 541 CB ARG A 38 -5.164 11.200 -1.391 1.00 1.40 C ATOM 542 CG ARG A 38 -4.445 11.548 -2.697 1.00 0.98 C ATOM 543 CD ARG A 38 -3.031 12.035 -2.377 1.00 1.05 C ATOM 544 NE ARG A 38 -2.578 12.947 -3.464 1.00 1.93 N ATOM 545 CZ ARG A 38 -1.304 13.192 -3.605 1.00 2.12 C ATOM 546 NH1 ARG A 38 -0.458 12.203 -3.517 1.00 1.78 N ATOM 547 NH2 ARG A 38 -0.920 14.418 -3.832 1.00 3.16 N ATOM 0 H ARG A 38 -7.360 11.987 -0.252 1.00 1.28 H new ATOM 0 HA ARG A 38 -6.681 10.585 -2.796 1.00 1.16 H new ATOM 0 HB2 ARG A 38 -5.248 12.085 -0.760 1.00 1.40 H new ATOM 0 HB3 ARG A 38 -4.590 10.462 -0.831 1.00 1.40 H new ATOM 0 HG2 ARG A 38 -4.403 10.674 -3.347 1.00 0.98 H new ATOM 0 HG3 ARG A 38 -4.996 12.320 -3.235 1.00 0.98 H new ATOM 0 HD2 ARG A 38 -3.019 12.555 -1.419 1.00 1.05 H new ATOM 0 HD3 ARG A 38 -2.351 11.187 -2.288 1.00 1.05 H new ATOM 0 HE ARG A 38 -3.257 13.376 -4.092 1.00 1.93 H new ATOM 0 HH11 ARG A 38 -0.796 11.257 -3.341 1.00 1.78 H new ATOM 0 HH12 ARG A 38 0.541 12.376 -3.625 1.00 1.78 H new ATOM 0 HH21 ARG A 38 -1.611 15.165 -3.896 1.00 3.16 H new ATOM 0 HH22 ARG A 38 0.071 14.629 -3.945 1.00 3.16 H new ATOM 561 N LEU A 39 -6.541 8.252 -1.935 1.00 0.95 N ATOM 562 CA LEU A 39 -6.671 6.854 -1.428 1.00 0.89 C ATOM 563 C LEU A 39 -5.290 6.300 -1.061 1.00 0.80 C ATOM 564 O LEU A 39 -4.291 6.688 -1.632 1.00 1.20 O ATOM 565 CB LEU A 39 -7.303 5.988 -2.526 1.00 0.94 C ATOM 566 CG LEU A 39 -7.519 4.555 -2.007 1.00 0.89 C ATOM 567 CD1 LEU A 39 -8.503 4.572 -0.833 1.00 0.98 C ATOM 568 CD2 LEU A 39 -8.101 3.698 -3.133 1.00 1.02 C ATOM 0 H LEU A 39 -6.325 8.340 -2.928 1.00 0.95 H new ATOM 0 HA LEU A 39 -7.300 6.842 -0.538 1.00 0.89 H new ATOM 0 HB2 LEU A 39 -8.255 6.418 -2.837 1.00 0.94 H new ATOM 0 HB3 LEU A 39 -6.658 5.972 -3.405 1.00 0.94 H new ATOM 0 HG LEU A 39 -6.566 4.143 -1.676 1.00 0.89 H new ATOM 0 HD11 LEU A 39 -8.653 3.556 -0.469 1.00 0.98 H new ATOM 0 HD12 LEU A 39 -8.101 5.189 -0.030 1.00 0.98 H new ATOM 0 HD13 LEU A 39 -9.457 4.983 -1.164 1.00 0.98 H new ATOM 0 HD21 LEU A 39 -8.257 2.681 -2.773 1.00 1.02 H new ATOM 0 HD22 LEU A 39 -9.053 4.119 -3.455 1.00 1.02 H new ATOM 0 HD23 LEU A 39 -7.408 3.683 -3.974 1.00 1.02 H new ATOM 580 N THR A 40 -5.267 5.403 -0.109 1.00 0.44 N ATOM 581 CA THR A 40 -3.963 4.807 0.312 1.00 0.39 C ATOM 582 C THR A 40 -4.133 3.310 0.591 1.00 0.45 C ATOM 583 O THR A 40 -5.239 2.808 0.645 1.00 0.80 O ATOM 584 CB THR A 40 -3.476 5.513 1.581 1.00 0.25 C ATOM 585 OG1 THR A 40 -4.130 4.833 2.648 1.00 0.19 O ATOM 586 CG2 THR A 40 -3.979 6.952 1.649 1.00 0.48 C ATOM 0 H THR A 40 -6.087 5.060 0.391 1.00 0.44 H new ATOM 0 HA THR A 40 -3.233 4.936 -0.487 1.00 0.39 H new ATOM 0 HB THR A 40 -2.387 5.508 1.615 1.00 0.25 H new ATOM 0 HG1 THR A 40 -3.864 5.232 3.502 1.00 0.19 H new ATOM 0 HG21 THR A 40 -3.614 7.422 2.562 1.00 0.48 H new ATOM 0 HG22 THR A 40 -3.614 7.506 0.785 1.00 0.48 H new ATOM 0 HG23 THR A 40 -5.069 6.957 1.649 1.00 0.48 H new ATOM 594 N ARG A 41 -3.033 2.629 0.763 1.00 0.65 N ATOM 595 CA ARG A 41 -3.112 1.164 1.037 1.00 0.69 C ATOM 596 C ARG A 41 -3.508 0.917 2.498 1.00 0.47 C ATOM 597 O ARG A 41 -3.899 -0.175 2.861 1.00 0.35 O ATOM 598 CB ARG A 41 -1.748 0.530 0.765 1.00 1.02 C ATOM 599 CG ARG A 41 -1.829 -0.974 1.034 1.00 0.84 C ATOM 600 CD ARG A 41 -0.577 -1.653 0.472 1.00 1.63 C ATOM 601 NE ARG A 41 -0.027 -2.581 1.500 1.00 1.07 N ATOM 602 CZ ARG A 41 1.058 -2.249 2.146 1.00 0.66 C ATOM 603 NH1 ARG A 41 1.162 -1.040 2.626 1.00 1.57 N ATOM 604 NH2 ARG A 41 2.004 -3.137 2.288 1.00 1.26 N ATOM 0 H ARG A 41 -2.091 3.018 0.726 1.00 0.65 H new ATOM 0 HA ARG A 41 -3.866 0.719 0.388 1.00 0.69 H new ATOM 0 HB2 ARG A 41 -1.449 0.711 -0.267 1.00 1.02 H new ATOM 0 HB3 ARG A 41 -0.989 0.985 1.401 1.00 1.02 H new ATOM 0 HG2 ARG A 41 -1.909 -1.160 2.105 1.00 0.84 H new ATOM 0 HG3 ARG A 41 -2.723 -1.391 0.570 1.00 0.84 H new ATOM 0 HD2 ARG A 41 -0.822 -2.201 -0.438 1.00 1.63 H new ATOM 0 HD3 ARG A 41 0.168 -0.905 0.202 1.00 1.63 H new ATOM 0 HE ARG A 41 -0.493 -3.467 1.697 1.00 1.07 H new ATOM 0 HH11 ARG A 41 0.403 -0.372 2.494 1.00 1.57 H new ATOM 0 HH12 ARG A 41 2.002 -0.763 3.133 1.00 1.57 H new ATOM 0 HH21 ARG A 41 1.889 -4.072 1.897 1.00 1.26 H new ATOM 0 HH22 ARG A 41 2.859 -2.896 2.790 1.00 1.26 H new ATOM 618 N GLU A 42 -3.398 1.938 3.304 1.00 0.51 N ATOM 619 CA GLU A 42 -3.763 1.777 4.742 1.00 0.52 C ATOM 620 C GLU A 42 -5.276 1.938 4.925 1.00 0.40 C ATOM 621 O GLU A 42 -5.737 2.331 5.979 1.00 0.88 O ATOM 622 CB GLU A 42 -3.034 2.840 5.565 1.00 0.79 C ATOM 623 CG GLU A 42 -2.863 2.335 6.999 1.00 0.47 C ATOM 624 CD GLU A 42 -2.566 3.519 7.921 1.00 0.85 C ATOM 625 OE1 GLU A 42 -1.709 4.300 7.540 1.00 1.44 O ATOM 626 OE2 GLU A 42 -3.213 3.576 8.954 1.00 1.76 O ATOM 0 H GLU A 42 -3.075 2.867 3.034 1.00 0.51 H new ATOM 0 HA GLU A 42 -3.471 0.782 5.077 1.00 0.52 H new ATOM 0 HB2 GLU A 42 -2.061 3.055 5.124 1.00 0.79 H new ATOM 0 HB3 GLU A 42 -3.599 3.772 5.560 1.00 0.79 H new ATOM 0 HG2 GLU A 42 -3.768 1.823 7.326 1.00 0.47 H new ATOM 0 HG3 GLU A 42 -2.051 1.610 7.047 1.00 0.47 H new ATOM 633 N ASP A 43 -6.013 1.629 3.887 1.00 0.27 N ATOM 634 CA ASP A 43 -7.503 1.753 3.968 1.00 0.38 C ATOM 635 C ASP A 43 -8.165 0.463 3.475 1.00 0.45 C ATOM 636 O ASP A 43 -9.046 -0.071 4.119 1.00 0.70 O ATOM 637 CB ASP A 43 -7.955 2.921 3.093 1.00 0.43 C ATOM 638 CG ASP A 43 -7.677 4.237 3.823 1.00 0.48 C ATOM 639 OD1 ASP A 43 -6.973 4.166 4.819 1.00 1.61 O ATOM 640 OD2 ASP A 43 -8.183 5.239 3.346 1.00 0.86 O ATOM 0 H ASP A 43 -5.651 1.298 2.992 1.00 0.27 H new ATOM 0 HA ASP A 43 -7.794 1.928 5.004 1.00 0.38 H new ATOM 0 HB2 ASP A 43 -7.427 2.902 2.140 1.00 0.43 H new ATOM 0 HB3 ASP A 43 -9.018 2.833 2.870 1.00 0.43 H new ATOM 645 N VAL A 44 -7.726 -0.011 2.342 1.00 0.44 N ATOM 646 CA VAL A 44 -8.319 -1.265 1.791 1.00 0.63 C ATOM 647 C VAL A 44 -7.718 -2.486 2.496 1.00 0.35 C ATOM 648 O VAL A 44 -8.210 -3.589 2.361 1.00 0.30 O ATOM 649 CB VAL A 44 -8.022 -1.344 0.295 1.00 1.00 C ATOM 650 CG1 VAL A 44 -8.906 -2.421 -0.341 1.00 1.38 C ATOM 651 CG2 VAL A 44 -8.332 0.008 -0.351 1.00 1.13 C ATOM 0 H VAL A 44 -6.989 0.410 1.777 1.00 0.44 H new ATOM 0 HA VAL A 44 -9.396 -1.256 1.956 1.00 0.63 H new ATOM 0 HB VAL A 44 -6.972 -1.594 0.142 1.00 1.00 H new ATOM 0 HG11 VAL A 44 -8.696 -2.480 -1.409 1.00 1.38 H new ATOM 0 HG12 VAL A 44 -8.697 -3.385 0.124 1.00 1.38 H new ATOM 0 HG13 VAL A 44 -9.955 -2.166 -0.191 1.00 1.38 H new ATOM 0 HG21 VAL A 44 -8.122 -0.042 -1.419 1.00 1.13 H new ATOM 0 HG22 VAL A 44 -9.384 0.251 -0.199 1.00 1.13 H new ATOM 0 HG23 VAL A 44 -7.712 0.780 0.105 1.00 1.13 H new ATOM 661 N GLU A 45 -6.665 -2.262 3.233 1.00 0.27 N ATOM 662 CA GLU A 45 -6.017 -3.399 3.952 1.00 0.29 C ATOM 663 C GLU A 45 -6.988 -4.001 4.974 1.00 0.42 C ATOM 664 O GLU A 45 -6.991 -5.194 5.204 1.00 0.60 O ATOM 665 CB GLU A 45 -4.772 -2.889 4.674 1.00 0.37 C ATOM 666 CG GLU A 45 -4.091 -4.058 5.390 1.00 0.58 C ATOM 667 CD GLU A 45 -2.608 -4.088 5.014 1.00 1.70 C ATOM 668 OE1 GLU A 45 -2.313 -4.739 4.026 1.00 2.95 O ATOM 669 OE2 GLU A 45 -1.854 -3.458 5.738 1.00 1.67 O ATOM 0 H GLU A 45 -6.227 -1.351 3.369 1.00 0.27 H new ATOM 0 HA GLU A 45 -5.741 -4.169 3.231 1.00 0.29 H new ATOM 0 HB2 GLU A 45 -4.085 -2.433 3.961 1.00 0.37 H new ATOM 0 HB3 GLU A 45 -5.045 -2.116 5.392 1.00 0.37 H new ATOM 0 HG2 GLU A 45 -4.202 -3.953 6.469 1.00 0.58 H new ATOM 0 HG3 GLU A 45 -4.568 -4.998 5.111 1.00 0.58 H new ATOM 676 N LYS A 46 -7.794 -3.160 5.564 1.00 0.49 N ATOM 677 CA LYS A 46 -8.769 -3.667 6.574 1.00 0.70 C ATOM 678 C LYS A 46 -10.035 -4.178 5.879 1.00 0.62 C ATOM 679 O LYS A 46 -10.937 -4.681 6.519 1.00 0.95 O ATOM 680 CB LYS A 46 -9.135 -2.530 7.528 1.00 0.91 C ATOM 681 CG LYS A 46 -7.868 -1.756 7.896 1.00 1.35 C ATOM 682 CD LYS A 46 -8.094 -1.029 9.224 1.00 1.45 C ATOM 683 CE LYS A 46 -7.223 0.229 9.261 1.00 2.47 C ATOM 684 NZ LYS A 46 -5.921 -0.016 8.582 1.00 3.90 N ATOM 0 H LYS A 46 -7.821 -2.155 5.394 1.00 0.49 H new ATOM 0 HA LYS A 46 -8.317 -4.489 7.129 1.00 0.70 H new ATOM 0 HB2 LYS A 46 -9.859 -1.864 7.059 1.00 0.91 H new ATOM 0 HB3 LYS A 46 -9.605 -2.930 8.426 1.00 0.91 H new ATOM 0 HG2 LYS A 46 -7.022 -2.438 7.980 1.00 1.35 H new ATOM 0 HG3 LYS A 46 -7.624 -1.040 7.112 1.00 1.35 H new ATOM 0 HD2 LYS A 46 -9.145 -0.762 9.332 1.00 1.45 H new ATOM 0 HD3 LYS A 46 -7.844 -1.684 10.059 1.00 1.45 H new ATOM 0 HE2 LYS A 46 -7.744 1.053 8.774 1.00 2.47 H new ATOM 0 HE3 LYS A 46 -7.050 0.528 10.295 1.00 2.47 H new ATOM 0 HZ1 LYS A 46 -5.209 0.649 8.946 1.00 3.90 H new ATOM 0 HZ2 LYS A 46 -5.611 -0.991 8.767 1.00 3.90 H new ATOM 0 HZ3 LYS A 46 -6.032 0.123 7.557 1.00 3.90 H new ATOM 698 N HIS A 47 -10.074 -4.039 4.582 1.00 0.28 N ATOM 699 CA HIS A 47 -11.274 -4.510 3.831 1.00 0.32 C ATOM 700 C HIS A 47 -11.035 -5.919 3.279 1.00 0.46 C ATOM 701 O HIS A 47 -11.948 -6.715 3.189 1.00 0.50 O ATOM 702 CB HIS A 47 -11.548 -3.551 2.674 1.00 0.46 C ATOM 703 CG HIS A 47 -13.003 -3.699 2.229 1.00 0.66 C ATOM 704 ND1 HIS A 47 -13.978 -3.112 2.755 1.00 0.73 N ATOM 705 CD2 HIS A 47 -13.543 -4.463 1.211 1.00 0.85 C ATOM 706 CE1 HIS A 47 -15.068 -3.421 2.179 1.00 0.93 C ATOM 707 NE2 HIS A 47 -14.887 -4.280 1.180 1.00 1.00 N ATOM 0 H HIS A 47 -9.335 -3.624 4.014 1.00 0.28 H new ATOM 0 HA HIS A 47 -12.130 -4.536 4.505 1.00 0.32 H new ATOM 0 HB2 HIS A 47 -11.353 -2.524 2.984 1.00 0.46 H new ATOM 0 HB3 HIS A 47 -10.878 -3.766 1.842 1.00 0.46 H new ATOM 0 HD2 HIS A 47 -12.984 -5.104 0.546 1.00 0.85 H new ATOM 0 HE1 HIS A 47 -16.032 -3.030 2.468 1.00 0.93 H new ATOM 0 HE2 HIS A 47 -15.578 -4.693 0.554 1.00 1.00 H new ATOM 715 N LEU A 48 -9.810 -6.194 2.919 1.00 0.62 N ATOM 716 CA LEU A 48 -9.496 -7.547 2.372 1.00 0.86 C ATOM 717 C LEU A 48 -10.158 -8.630 3.228 1.00 1.34 C ATOM 718 O LEU A 48 -11.137 -9.229 2.829 1.00 2.57 O ATOM 719 CB LEU A 48 -7.981 -7.749 2.382 1.00 0.55 C ATOM 720 CG LEU A 48 -7.400 -7.254 1.055 1.00 0.38 C ATOM 721 CD1 LEU A 48 -5.930 -6.878 1.258 1.00 0.19 C ATOM 722 CD2 LEU A 48 -7.495 -8.372 0.015 1.00 0.55 C ATOM 0 H LEU A 48 -9.021 -5.550 2.978 1.00 0.62 H new ATOM 0 HA LEU A 48 -9.877 -7.620 1.353 1.00 0.86 H new ATOM 0 HB2 LEU A 48 -7.535 -7.204 3.214 1.00 0.55 H new ATOM 0 HB3 LEU A 48 -7.743 -8.803 2.527 1.00 0.55 H new ATOM 0 HG LEU A 48 -7.958 -6.383 0.711 1.00 0.38 H new ATOM 0 HD11 LEU A 48 -5.511 -6.525 0.316 1.00 0.19 H new ATOM 0 HD12 LEU A 48 -5.856 -6.089 2.006 1.00 0.19 H new ATOM 0 HD13 LEU A 48 -5.374 -7.752 1.597 1.00 0.19 H new ATOM 0 HD21 LEU A 48 -7.082 -8.024 -0.932 1.00 0.55 H new ATOM 0 HD22 LEU A 48 -6.931 -9.239 0.360 1.00 0.55 H new ATOM 0 HD23 LEU A 48 -8.539 -8.651 -0.125 1.00 0.55 H new