USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 384 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 Set 1.1: A 59 CYS SG : rot 180:sc= 0.529 USER MOD Set 1.2: A 62 CYS SG : rot 92:sc= 0.204 USER MOD Set 2.1: A 8 CYS SG : rot -170:sc= 0.411 USER MOD Set 2.2: A 32 HIS : no HE2:sc= -0.819 K(o=-0.41,f=-1.8) USER MOD Single : A 11 CYS SG : rot 180:sc= -2.41 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00638) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 CYS SG : rot 180:sc= -0.0181 USER MOD Single : A 27 GLN : amide:sc= -0.109 K(o=-0.11,f=-1) USER MOD Single : A 29 SER OG : rot 65:sc= 0.475 USER MOD Single : A 30 GLN : amide:sc= 0.767 K(o=0.77,f=-5.3!) USER MOD Single : A 33 SER OG : rot -170:sc= -0.0275 USER MOD Single : A 35 CYS SG : rot 180:sc= -0.413 USER MOD Single : A 37 ASN : amide:sc= 0.183 K(o=0.18,f=-0.94) USER MOD Single : A 38 CYS SG : rot 157:sc= 0.636 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 CYS SG : rot 180:sc= 0.244 USER MOD Single : A 42 SER OG : rot -56:sc= 0.411 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -1.948 -15.980 6.889 1.00 0.00 N ATOM 60 CA GLY A 7 -3.140 -15.549 7.589 1.00 0.00 C ATOM 61 C GLY A 7 -3.357 -14.037 7.493 1.00 0.00 C ATOM 62 O GLY A 7 -2.732 -13.344 6.688 1.00 0.00 O ATOM 0 HA2 GLY A 7 -4.007 -16.065 7.177 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.067 -15.837 8.638 1.00 0.00 H new ATOM 66 N CYS A 8 -4.283 -13.516 8.307 1.00 0.00 N ATOM 67 CA CYS A 8 -4.581 -12.082 8.306 1.00 0.00 C ATOM 68 C CYS A 8 -3.315 -11.323 8.663 1.00 0.00 C ATOM 69 O CYS A 8 -2.857 -11.491 9.790 1.00 0.00 O ATOM 70 CB CYS A 8 -5.634 -11.705 9.363 1.00 0.00 C ATOM 71 SG CYS A 8 -6.241 -10.014 9.086 1.00 0.00 S ATOM 0 H CYS A 8 -4.834 -14.062 8.969 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.960 -11.830 7.315 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.466 -12.407 9.322 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.201 -11.783 10.360 1.00 0.00 H new ATOM 0 HG CYS A 8 -6.965 -9.641 10.100 1.00 0.00 H new ATOM 76 N VAL A 9 -2.825 -10.426 7.817 1.00 0.00 N ATOM 77 CA VAL A 9 -1.617 -9.642 8.096 1.00 0.00 C ATOM 78 C VAL A 9 -1.707 -8.941 9.466 1.00 0.00 C ATOM 79 O VAL A 9 -0.711 -8.748 10.157 1.00 0.00 O ATOM 80 CB VAL A 9 -1.454 -8.595 6.971 1.00 0.00 C ATOM 81 CG1 VAL A 9 -0.279 -7.646 7.212 1.00 0.00 C ATOM 82 CG2 VAL A 9 -1.279 -9.215 5.577 1.00 0.00 C ATOM 0 H VAL A 9 -3.251 -10.217 6.914 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.754 -10.307 8.129 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.391 -8.039 6.998 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.213 -6.933 6.390 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.432 -7.108 8.148 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.646 -8.220 7.270 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -1.170 -8.422 4.837 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.389 -9.844 5.568 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.153 -9.819 5.335 1.00 0.00 H new ATOM 92 N ALA A 10 -2.927 -8.605 9.892 1.00 0.00 N ATOM 93 CA ALA A 10 -3.213 -7.901 11.136 1.00 0.00 C ATOM 94 C ALA A 10 -3.390 -8.762 12.397 1.00 0.00 C ATOM 95 O ALA A 10 -3.678 -8.201 13.456 1.00 0.00 O ATOM 96 CB ALA A 10 -4.426 -6.995 10.897 1.00 0.00 C ATOM 0 H ALA A 10 -3.769 -8.825 9.359 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.316 -7.330 11.375 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.663 -6.455 11.814 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.197 -6.282 10.105 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.282 -7.603 10.603 1.00 0.00 H new ATOM 102 N CYS A 11 -3.361 -10.097 12.309 1.00 0.00 N ATOM 103 CA CYS A 11 -3.511 -10.956 13.494 1.00 0.00 C ATOM 104 C CYS A 11 -2.844 -12.331 13.359 1.00 0.00 C ATOM 105 O CYS A 11 -2.840 -13.111 14.303 1.00 0.00 O ATOM 106 CB CYS A 11 -4.996 -11.154 13.834 1.00 0.00 C ATOM 107 SG CYS A 11 -5.843 -12.401 12.846 1.00 0.00 S ATOM 0 H CYS A 11 -3.236 -10.606 11.434 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.997 -10.428 14.298 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.079 -11.427 14.886 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.512 -10.202 13.710 1.00 0.00 H new ATOM 0 HG CYS A 11 -7.085 -12.482 13.222 1.00 0.00 H new ATOM 112 N SER A 12 -2.344 -12.652 12.172 1.00 0.00 N ATOM 113 CA SER A 12 -1.674 -13.885 11.801 1.00 0.00 C ATOM 114 C SER A 12 -2.513 -15.137 12.125 1.00 0.00 C ATOM 115 O SER A 12 -1.995 -16.129 12.652 1.00 0.00 O ATOM 116 CB SER A 12 -0.254 -13.938 12.396 1.00 0.00 C ATOM 117 OG SER A 12 0.374 -12.664 12.387 1.00 0.00 O ATOM 0 H SER A 12 -2.403 -12.005 11.386 1.00 0.00 H new ATOM 0 HA SER A 12 -1.567 -13.889 10.716 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.303 -14.311 13.419 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.351 -14.645 11.828 1.00 0.00 H new ATOM 0 HG SER A 12 1.271 -12.739 12.774 1.00 0.00 H new ATOM 123 N LYS A 13 -3.839 -15.058 11.935 1.00 0.00 N ATOM 124 CA LYS A 13 -4.758 -16.177 12.165 1.00 0.00 C ATOM 125 C LYS A 13 -5.079 -16.806 10.829 1.00 0.00 C ATOM 126 O LYS A 13 -5.104 -16.079 9.828 1.00 0.00 O ATOM 127 CB LYS A 13 -6.095 -15.792 12.812 1.00 0.00 C ATOM 128 CG LYS A 13 -5.914 -15.622 14.324 1.00 0.00 C ATOM 129 CD LYS A 13 -7.228 -15.341 15.052 1.00 0.00 C ATOM 130 CE LYS A 13 -6.944 -15.007 16.524 1.00 0.00 C ATOM 131 NZ LYS A 13 -6.480 -16.179 17.294 1.00 0.00 N ATOM 0 H LYS A 13 -4.304 -14.209 11.615 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.247 -16.846 12.858 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.467 -14.865 12.375 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.841 -16.561 12.611 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.463 -16.525 14.735 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.218 -14.804 14.512 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.749 -14.511 14.575 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.884 -16.209 14.986 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.190 -14.222 16.575 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.849 -14.610 16.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.352 -15.911 18.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.186 -16.939 17.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.575 -16.513 16.906 1.00 0.00 H new ATOM 145 N PRO A 14 -5.391 -18.106 10.830 1.00 0.00 N ATOM 146 CA PRO A 14 -5.717 -18.806 9.620 1.00 0.00 C ATOM 147 C PRO A 14 -7.083 -18.340 9.145 1.00 0.00 C ATOM 148 O PRO A 14 -8.022 -18.143 9.924 1.00 0.00 O ATOM 149 CB PRO A 14 -5.683 -20.293 9.975 1.00 0.00 C ATOM 150 CG PRO A 14 -6.052 -20.302 11.453 1.00 0.00 C ATOM 151 CD PRO A 14 -5.409 -19.016 11.966 1.00 0.00 C ATOM 0 HA PRO A 14 -5.021 -18.615 8.803 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.393 -20.866 9.379 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.698 -20.727 9.802 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.132 -20.302 11.601 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.660 -21.182 11.963 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.979 -18.597 12.795 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.400 -19.202 12.335 1.00 0.00 H new ATOM 159 N ILE A 15 -7.159 -18.135 7.844 1.00 0.00 N ATOM 160 CA ILE A 15 -8.336 -17.716 7.112 1.00 0.00 C ATOM 161 C ILE A 15 -8.742 -18.971 6.356 1.00 0.00 C ATOM 162 O ILE A 15 -7.942 -19.540 5.614 1.00 0.00 O ATOM 163 CB ILE A 15 -8.006 -16.530 6.188 1.00 0.00 C ATOM 164 CG1 ILE A 15 -7.621 -15.303 7.041 1.00 0.00 C ATOM 165 CG2 ILE A 15 -9.207 -16.182 5.285 1.00 0.00 C ATOM 166 CD1 ILE A 15 -6.755 -14.336 6.249 1.00 0.00 C ATOM 0 H ILE A 15 -6.351 -18.265 7.235 1.00 0.00 H new ATOM 0 HA ILE A 15 -9.146 -17.349 7.743 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.169 -16.812 5.549 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -8.523 -14.794 7.380 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -7.085 -15.629 7.932 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -8.947 -15.341 4.642 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -9.461 -17.045 4.669 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -10.063 -15.914 5.905 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.499 -13.481 6.875 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.842 -14.841 5.932 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.303 -13.992 5.371 1.00 0.00 H new ATOM 178 N SER A 16 -9.962 -19.437 6.596 1.00 0.00 N ATOM 179 CA SER A 16 -10.497 -20.627 5.956 1.00 0.00 C ATOM 180 C SER A 16 -10.497 -20.462 4.429 1.00 0.00 C ATOM 181 O SER A 16 -10.104 -21.375 3.694 1.00 0.00 O ATOM 182 CB SER A 16 -11.900 -20.817 6.531 1.00 0.00 C ATOM 183 OG SER A 16 -12.627 -21.844 5.904 1.00 0.00 O ATOM 0 H SER A 16 -10.611 -18.994 7.246 1.00 0.00 H new ATOM 0 HA SER A 16 -9.891 -21.511 6.152 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.821 -21.036 7.596 1.00 0.00 H new ATOM 0 HB3 SER A 16 -12.452 -19.882 6.438 1.00 0.00 H new ATOM 0 HG SER A 16 -13.513 -21.917 6.317 1.00 0.00 H new ATOM 246 N LYS A 22 -15.245 -13.256 4.503 1.00 0.00 N ATOM 247 CA LYS A 22 -15.231 -11.868 4.055 1.00 0.00 C ATOM 248 C LYS A 22 -13.789 -11.395 4.162 1.00 0.00 C ATOM 249 O LYS A 22 -13.215 -11.391 5.258 1.00 0.00 O ATOM 250 CB LYS A 22 -16.181 -11.001 4.897 1.00 0.00 C ATOM 251 CG LYS A 22 -17.645 -11.003 4.417 1.00 0.00 C ATOM 252 CD LYS A 22 -17.994 -9.912 3.387 1.00 0.00 C ATOM 253 CE LYS A 22 -17.642 -10.250 1.935 1.00 0.00 C ATOM 254 NZ LYS A 22 -18.729 -10.970 1.236 1.00 0.00 N ATOM 0 HA LYS A 22 -15.586 -11.783 3.028 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -16.150 -11.349 5.930 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -15.813 -9.975 4.895 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -17.867 -11.977 3.981 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -18.296 -10.885 5.283 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -19.063 -9.707 3.447 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -17.477 -8.993 3.665 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -17.417 -9.329 1.397 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -16.738 -10.859 1.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -18.438 -11.174 0.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -18.928 -11.863 1.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -19.586 -10.381 1.226 1.00 0.00 H new ATOM 268 N PHE A 23 -13.169 -11.071 3.033 1.00 0.00 N ATOM 269 CA PHE A 23 -11.800 -10.601 3.000 1.00 0.00 C ATOM 270 C PHE A 23 -11.604 -9.507 1.970 1.00 0.00 C ATOM 271 O PHE A 23 -12.459 -9.284 1.108 1.00 0.00 O ATOM 272 CB PHE A 23 -10.834 -11.768 2.790 1.00 0.00 C ATOM 273 CG PHE A 23 -11.068 -12.748 1.656 1.00 0.00 C ATOM 274 CD1 PHE A 23 -10.816 -12.380 0.321 1.00 0.00 C ATOM 275 CD2 PHE A 23 -11.379 -14.088 1.959 1.00 0.00 C ATOM 276 CE1 PHE A 23 -10.841 -13.355 -0.693 1.00 0.00 C ATOM 277 CE2 PHE A 23 -11.414 -15.057 0.943 1.00 0.00 C ATOM 278 CZ PHE A 23 -11.119 -14.696 -0.380 1.00 0.00 C ATOM 0 H PHE A 23 -13.608 -11.129 2.114 1.00 0.00 H new ATOM 0 HA PHE A 23 -11.575 -10.155 3.969 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -9.839 -11.345 2.654 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -10.812 -12.342 3.716 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -10.604 -11.350 0.075 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -11.592 -14.372 2.979 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -10.646 -13.071 -1.717 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -11.668 -16.080 1.180 1.00 0.00 H new ATOM 0 HZ PHE A 23 -11.106 -15.447 -1.156 1.00 0.00 H new ATOM 288 N ILE A 24 -10.483 -8.810 2.106 1.00 0.00 N ATOM 289 CA ILE A 24 -10.025 -7.719 1.269 1.00 0.00 C ATOM 290 C ILE A 24 -8.673 -8.202 0.747 1.00 0.00 C ATOM 291 O ILE A 24 -7.838 -8.637 1.550 1.00 0.00 O ATOM 292 CB ILE A 24 -9.931 -6.411 2.089 1.00 0.00 C ATOM 293 CG1 ILE A 24 -11.206 -6.063 2.897 1.00 0.00 C ATOM 294 CG2 ILE A 24 -9.546 -5.240 1.173 1.00 0.00 C ATOM 295 CD1 ILE A 24 -12.521 -5.994 2.108 1.00 0.00 C ATOM 0 H ILE A 24 -9.826 -9.010 2.860 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.700 -7.480 0.448 1.00 0.00 H new ATOM 0 HB ILE A 24 -9.153 -6.585 2.832 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -11.321 -6.804 3.688 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -11.049 -5.100 3.383 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -9.483 -4.324 1.761 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -8.580 -5.442 0.711 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -10.302 -5.122 0.397 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -13.338 -5.743 2.784 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -12.442 -5.230 1.335 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -12.718 -6.960 1.644 1.00 0.00 H new ATOM 307 N CYS A 25 -8.500 -8.200 -0.576 1.00 0.00 N ATOM 308 CA CYS A 25 -7.275 -8.635 -1.231 1.00 0.00 C ATOM 309 C CYS A 25 -6.518 -7.392 -1.671 1.00 0.00 C ATOM 310 O CYS A 25 -6.900 -6.737 -2.646 1.00 0.00 O ATOM 311 CB CYS A 25 -7.591 -9.534 -2.430 1.00 0.00 C ATOM 312 SG CYS A 25 -8.419 -11.050 -1.877 1.00 0.00 S ATOM 0 H CYS A 25 -9.221 -7.891 -1.228 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.666 -9.221 -0.542 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -8.227 -9.000 -3.136 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.671 -9.785 -2.958 1.00 0.00 H new ATOM 0 HG CYS A 25 -8.682 -11.800 -2.905 1.00 0.00 H new ATOM 318 N PHE A 26 -5.478 -7.035 -0.928 1.00 0.00 N ATOM 319 CA PHE A 26 -4.632 -5.884 -1.192 1.00 0.00 C ATOM 320 C PHE A 26 -3.203 -6.407 -1.273 1.00 0.00 C ATOM 321 O PHE A 26 -2.834 -7.261 -0.467 1.00 0.00 O ATOM 322 CB PHE A 26 -4.844 -4.836 -0.089 1.00 0.00 C ATOM 323 CG PHE A 26 -3.948 -3.621 -0.220 1.00 0.00 C ATOM 324 CD1 PHE A 26 -4.006 -2.835 -1.386 1.00 0.00 C ATOM 325 CD2 PHE A 26 -3.028 -3.297 0.795 1.00 0.00 C ATOM 326 CE1 PHE A 26 -3.111 -1.770 -1.559 1.00 0.00 C ATOM 327 CE2 PHE A 26 -2.151 -2.210 0.633 1.00 0.00 C ATOM 328 CZ PHE A 26 -2.186 -1.452 -0.549 1.00 0.00 C ATOM 0 H PHE A 26 -5.193 -7.557 -0.099 1.00 0.00 H new ATOM 0 HA PHE A 26 -4.873 -5.382 -2.129 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.885 -4.512 -0.104 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.669 -5.302 0.881 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.740 -3.052 -2.148 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.996 -3.885 1.700 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -3.132 -1.192 -2.471 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -1.451 -1.958 1.416 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.503 -0.626 -0.682 1.00 0.00 H new ATOM 338 N GLN A 27 -2.429 -5.932 -2.253 1.00 0.00 N ATOM 339 CA GLN A 27 -1.038 -6.301 -2.517 1.00 0.00 C ATOM 340 C GLN A 27 -0.779 -7.804 -2.336 1.00 0.00 C ATOM 341 O GLN A 27 0.194 -8.211 -1.699 1.00 0.00 O ATOM 342 CB GLN A 27 -0.095 -5.416 -1.690 1.00 0.00 C ATOM 343 CG GLN A 27 -0.161 -3.944 -2.129 1.00 0.00 C ATOM 344 CD GLN A 27 0.689 -3.045 -1.241 1.00 0.00 C ATOM 345 OE1 GLN A 27 1.146 -3.441 -0.170 1.00 0.00 O ATOM 346 NE2 GLN A 27 0.939 -1.810 -1.643 1.00 0.00 N ATOM 0 H GLN A 27 -2.776 -5.242 -2.919 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.827 -6.113 -3.570 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.357 -5.493 -0.635 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.927 -5.780 -1.792 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.177 -3.858 -3.162 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.196 -3.604 -2.104 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.563 -1.476 -2.530 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.508 -1.191 -1.066 1.00 0.00 H new ATOM 355 N ASP A 28 -1.664 -8.634 -2.893 1.00 0.00 N ATOM 356 CA ASP A 28 -1.614 -10.097 -2.859 1.00 0.00 C ATOM 357 C ASP A 28 -1.430 -10.659 -1.449 1.00 0.00 C ATOM 358 O ASP A 28 -0.734 -11.651 -1.251 1.00 0.00 O ATOM 359 CB ASP A 28 -0.578 -10.617 -3.868 1.00 0.00 C ATOM 360 CG ASP A 28 -0.907 -10.145 -5.275 1.00 0.00 C ATOM 361 OD1 ASP A 28 -2.079 -10.275 -5.702 1.00 0.00 O ATOM 362 OD2 ASP A 28 -0.017 -9.570 -5.946 1.00 0.00 O ATOM 0 H ASP A 28 -2.475 -8.287 -3.405 1.00 0.00 H new ATOM 0 HA ASP A 28 -2.589 -10.473 -3.170 1.00 0.00 H new ATOM 0 HB2 ASP A 28 0.416 -10.269 -3.587 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -0.554 -11.706 -3.842 1.00 0.00 H new ATOM 367 N SER A 29 -2.031 -10.003 -0.461 1.00 0.00 N ATOM 368 CA SER A 29 -2.010 -10.358 0.950 1.00 0.00 C ATOM 369 C SER A 29 -3.469 -10.445 1.418 1.00 0.00 C ATOM 370 O SER A 29 -4.376 -9.969 0.722 1.00 0.00 O ATOM 371 CB SER A 29 -1.175 -9.340 1.730 1.00 0.00 C ATOM 372 OG SER A 29 0.044 -9.082 1.057 1.00 0.00 O ATOM 0 H SER A 29 -2.577 -9.160 -0.637 1.00 0.00 H new ATOM 0 HA SER A 29 -1.535 -11.323 1.126 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.736 -8.413 1.847 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.972 -9.718 2.732 1.00 0.00 H new ATOM 0 HG SER A 29 -0.142 -8.652 0.196 1.00 0.00 H new ATOM 378 N GLN A 30 -3.705 -11.054 2.581 1.00 0.00 N ATOM 379 CA GLN A 30 -5.034 -11.248 3.136 1.00 0.00 C ATOM 380 C GLN A 30 -5.342 -10.400 4.374 1.00 0.00 C ATOM 381 O GLN A 30 -4.603 -10.402 5.366 1.00 0.00 O ATOM 382 CB GLN A 30 -5.157 -12.734 3.505 1.00 0.00 C ATOM 383 CG GLN A 30 -5.796 -13.600 2.410 1.00 0.00 C ATOM 384 CD GLN A 30 -7.298 -13.355 2.252 1.00 0.00 C ATOM 385 OE1 GLN A 30 -7.965 -12.899 3.181 1.00 0.00 O ATOM 386 NE2 GLN A 30 -7.863 -13.659 1.099 1.00 0.00 N ATOM 0 H GLN A 30 -2.962 -11.431 3.169 1.00 0.00 H new ATOM 0 HA GLN A 30 -5.752 -10.930 2.380 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.165 -13.125 3.730 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.749 -12.824 4.416 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.299 -13.400 1.461 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.628 -14.652 2.642 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.298 -14.036 0.338 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.865 -13.517 0.969 1.00 0.00 H new ATOM 395 N TRP A 31 -6.504 -9.744 4.353 1.00 0.00 N ATOM 396 CA TRP A 31 -7.017 -8.919 5.437 1.00 0.00 C ATOM 397 C TRP A 31 -8.475 -9.307 5.688 1.00 0.00 C ATOM 398 O TRP A 31 -9.238 -9.537 4.747 1.00 0.00 O ATOM 399 CB TRP A 31 -6.908 -7.421 5.117 1.00 0.00 C ATOM 400 CG TRP A 31 -5.619 -6.763 5.508 1.00 0.00 C ATOM 401 CD1 TRP A 31 -5.370 -6.179 6.702 1.00 0.00 C ATOM 402 CD2 TRP A 31 -4.428 -6.519 4.695 1.00 0.00 C ATOM 403 NE1 TRP A 31 -4.103 -5.630 6.694 1.00 0.00 N ATOM 404 CE2 TRP A 31 -3.476 -5.808 5.484 1.00 0.00 C ATOM 405 CE3 TRP A 31 -4.073 -6.782 3.357 1.00 0.00 C ATOM 406 CZ2 TRP A 31 -2.225 -5.407 4.988 1.00 0.00 C ATOM 407 CZ3 TRP A 31 -2.840 -6.341 2.841 1.00 0.00 C ATOM 408 CH2 TRP A 31 -1.908 -5.671 3.647 1.00 0.00 C ATOM 0 H TRP A 31 -7.132 -9.777 3.550 1.00 0.00 H new ATOM 0 HA TRP A 31 -6.417 -9.094 6.330 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -7.052 -7.286 4.045 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -7.726 -6.901 5.617 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.057 -6.147 7.535 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -3.683 -5.150 7.490 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.754 -7.328 2.721 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -1.517 -4.903 5.629 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.607 -6.522 1.802 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -0.957 -5.362 3.240 1.00 0.00 H new ATOM 419 N HIS A 32 -8.848 -9.505 6.957 1.00 0.00 N ATOM 420 CA HIS A 32 -10.237 -9.820 7.321 1.00 0.00 C ATOM 421 C HIS A 32 -10.973 -8.490 7.146 1.00 0.00 C ATOM 422 O HIS A 32 -10.350 -7.464 7.426 1.00 0.00 O ATOM 423 CB HIS A 32 -10.375 -10.245 8.801 1.00 0.00 C ATOM 424 CG HIS A 32 -9.865 -11.614 9.176 1.00 0.00 C ATOM 425 ND1 HIS A 32 -8.828 -11.909 10.084 1.00 0.00 N ATOM 426 CD2 HIS A 32 -10.473 -12.773 8.824 1.00 0.00 C ATOM 427 CE1 HIS A 32 -8.821 -13.259 10.197 1.00 0.00 C ATOM 428 NE2 HIS A 32 -9.798 -13.780 9.454 1.00 0.00 N ATOM 0 H HIS A 32 -8.209 -9.453 7.750 1.00 0.00 H new ATOM 0 HA HIS A 32 -10.618 -10.642 6.716 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -9.852 -9.510 9.413 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -11.430 -10.192 9.071 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -8.213 -11.246 10.556 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -11.327 -12.880 8.171 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.128 -13.828 10.799 1.00 0.00 H new ATOM 436 N SER A 33 -12.249 -8.481 6.746 1.00 0.00 N ATOM 437 CA SER A 33 -13.020 -7.248 6.572 1.00 0.00 C ATOM 438 C SER A 33 -12.876 -6.354 7.811 1.00 0.00 C ATOM 439 O SER A 33 -12.360 -5.239 7.712 1.00 0.00 O ATOM 440 CB SER A 33 -14.496 -7.578 6.306 1.00 0.00 C ATOM 441 OG SER A 33 -14.810 -7.666 4.932 1.00 0.00 O ATOM 0 H SER A 33 -12.775 -9.329 6.534 1.00 0.00 H new ATOM 0 HA SER A 33 -12.630 -6.706 5.711 1.00 0.00 H new ATOM 0 HB2 SER A 33 -14.742 -8.523 6.789 1.00 0.00 H new ATOM 0 HB3 SER A 33 -15.121 -6.813 6.766 1.00 0.00 H new ATOM 0 HG SER A 33 -15.782 -7.720 4.821 1.00 0.00 H new ATOM 447 N GLU A 34 -13.197 -6.880 8.998 1.00 0.00 N ATOM 448 CA GLU A 34 -13.137 -6.164 10.279 1.00 0.00 C ATOM 449 C GLU A 34 -11.728 -5.711 10.674 1.00 0.00 C ATOM 450 O GLU A 34 -11.543 -5.051 11.702 1.00 0.00 O ATOM 451 CB GLU A 34 -13.688 -7.069 11.403 1.00 0.00 C ATOM 452 CG GLU A 34 -15.082 -7.660 11.168 1.00 0.00 C ATOM 453 CD GLU A 34 -16.065 -6.626 10.638 1.00 0.00 C ATOM 454 OE1 GLU A 34 -16.160 -6.489 9.398 1.00 0.00 O ATOM 455 OE2 GLU A 34 -16.750 -5.969 11.450 1.00 0.00 O ATOM 0 H GLU A 34 -13.515 -7.844 9.098 1.00 0.00 H new ATOM 0 HA GLU A 34 -13.740 -5.266 10.148 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.988 -7.890 11.557 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -13.711 -6.493 12.328 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -15.010 -8.486 10.460 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -15.461 -8.073 12.102 1.00 0.00 H new ATOM 462 N CYS A 35 -10.715 -6.091 9.900 1.00 0.00 N ATOM 463 CA CYS A 35 -9.321 -5.791 10.166 1.00 0.00 C ATOM 464 C CYS A 35 -8.659 -4.952 9.077 1.00 0.00 C ATOM 465 O CYS A 35 -7.468 -4.658 9.199 1.00 0.00 O ATOM 466 CB CYS A 35 -8.655 -7.110 10.543 1.00 0.00 C ATOM 467 SG CYS A 35 -9.644 -7.840 11.899 1.00 0.00 S ATOM 0 H CYS A 35 -10.851 -6.632 9.046 1.00 0.00 H new ATOM 0 HA CYS A 35 -9.203 -5.112 11.011 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -8.619 -7.783 9.686 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.626 -6.945 10.862 1.00 0.00 H new ATOM 0 HG CYS A 35 -9.118 -8.973 12.259 1.00 0.00 H new ATOM 472 N PHE A 36 -9.391 -4.612 8.015 1.00 0.00 N ATOM 473 CA PHE A 36 -8.923 -3.763 6.937 1.00 0.00 C ATOM 474 C PHE A 36 -9.452 -2.419 7.430 1.00 0.00 C ATOM 475 O PHE A 36 -10.654 -2.157 7.316 1.00 0.00 O ATOM 476 CB PHE A 36 -9.541 -4.190 5.600 1.00 0.00 C ATOM 477 CG PHE A 36 -9.134 -3.297 4.445 1.00 0.00 C ATOM 478 CD1 PHE A 36 -7.804 -3.300 3.980 1.00 0.00 C ATOM 479 CD2 PHE A 36 -10.085 -2.458 3.834 1.00 0.00 C ATOM 480 CE1 PHE A 36 -7.428 -2.457 2.920 1.00 0.00 C ATOM 481 CE2 PHE A 36 -9.707 -1.613 2.775 1.00 0.00 C ATOM 482 CZ PHE A 36 -8.376 -1.610 2.321 1.00 0.00 C ATOM 0 H PHE A 36 -10.351 -4.932 7.885 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.851 -3.780 6.742 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -9.244 -5.216 5.381 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -10.627 -4.185 5.690 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.073 -3.950 4.438 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -11.108 -2.463 4.180 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -6.408 -2.460 2.565 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -10.438 -0.967 2.311 1.00 0.00 H new ATOM 0 HZ PHE A 36 -8.083 -0.957 1.512 1.00 0.00 H new ATOM 492 N ASN A 37 -8.583 -1.597 8.025 1.00 0.00 N ATOM 493 CA ASN A 37 -8.984 -0.313 8.590 1.00 0.00 C ATOM 494 C ASN A 37 -7.903 0.758 8.447 1.00 0.00 C ATOM 495 O ASN A 37 -6.745 0.403 8.242 1.00 0.00 O ATOM 496 CB ASN A 37 -9.225 -0.506 10.087 1.00 0.00 C ATOM 497 CG ASN A 37 -10.299 -1.523 10.454 1.00 0.00 C ATOM 498 OD1 ASN A 37 -11.448 -1.402 10.059 1.00 0.00 O ATOM 499 ND2 ASN A 37 -9.973 -2.542 11.227 1.00 0.00 N ATOM 0 H ASN A 37 -7.589 -1.804 8.126 1.00 0.00 H new ATOM 0 HA ASN A 37 -9.873 0.017 8.052 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.287 -0.811 10.552 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.498 0.456 10.520 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -10.680 -3.227 11.493 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -9.014 -2.645 11.558 1.00 0.00 H new ATOM 506 N CYS A 38 -8.243 2.051 8.626 1.00 0.00 N ATOM 507 CA CYS A 38 -7.257 3.143 8.513 1.00 0.00 C ATOM 508 C CYS A 38 -6.136 2.902 9.511 1.00 0.00 C ATOM 509 O CYS A 38 -6.438 2.937 10.704 1.00 0.00 O ATOM 510 CB CYS A 38 -7.837 4.548 8.824 1.00 0.00 C ATOM 511 SG CYS A 38 -6.627 5.843 8.456 1.00 0.00 S ATOM 0 H CYS A 38 -9.188 2.362 8.848 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.919 3.135 7.477 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -8.740 4.711 8.236 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.126 4.602 9.874 1.00 0.00 H new ATOM 0 HG CYS A 38 -7.245 6.968 8.248 1.00 0.00 H new ATOM 516 N GLY A 39 -4.886 2.800 9.062 1.00 0.00 N ATOM 517 CA GLY A 39 -3.742 2.562 9.945 1.00 0.00 C ATOM 518 C GLY A 39 -3.629 3.566 11.094 1.00 0.00 C ATOM 519 O GLY A 39 -3.127 3.249 12.167 1.00 0.00 O ATOM 0 H GLY A 39 -4.636 2.880 8.076 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.818 1.557 10.360 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.826 2.595 9.355 1.00 0.00 H new ATOM 523 N LYS A 40 -4.175 4.770 10.904 1.00 0.00 N ATOM 524 CA LYS A 40 -4.151 5.854 11.876 1.00 0.00 C ATOM 525 C LYS A 40 -5.325 5.929 12.852 1.00 0.00 C ATOM 526 O LYS A 40 -5.238 6.667 13.823 1.00 0.00 O ATOM 527 CB LYS A 40 -4.072 7.166 11.100 1.00 0.00 C ATOM 528 CG LYS A 40 -2.666 7.457 10.564 1.00 0.00 C ATOM 529 CD LYS A 40 -2.365 8.972 10.502 1.00 0.00 C ATOM 530 CE LYS A 40 -1.522 9.400 11.712 1.00 0.00 C ATOM 531 NZ LYS A 40 -0.073 9.462 11.428 1.00 0.00 N ATOM 0 H LYS A 40 -4.659 5.020 10.042 1.00 0.00 H new ATOM 0 HA LYS A 40 -3.286 5.660 12.510 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -4.774 7.132 10.266 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -4.385 7.985 11.747 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.928 6.968 11.200 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.563 7.027 9.568 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.834 9.206 9.579 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.299 9.534 10.484 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.860 10.379 12.052 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.694 8.701 12.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 0.437 9.757 12.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 0.263 8.524 11.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.103 10.149 10.668 1.00 0.00 H new ATOM 545 N CYS A 41 -6.459 5.285 12.570 1.00 0.00 N ATOM 546 CA CYS A 41 -7.613 5.323 13.456 1.00 0.00 C ATOM 547 C CYS A 41 -8.485 4.082 13.611 1.00 0.00 C ATOM 548 O CYS A 41 -9.335 4.109 14.496 1.00 0.00 O ATOM 549 CB CYS A 41 -8.541 6.425 12.982 1.00 0.00 C ATOM 550 SG CYS A 41 -9.825 6.028 11.780 1.00 0.00 S ATOM 0 H CYS A 41 -6.598 4.728 11.727 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.147 5.458 14.432 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -9.031 6.844 13.861 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.923 7.215 12.555 1.00 0.00 H new ATOM 0 HG CYS A 41 -10.510 7.099 11.507 1.00 0.00 H new ATOM 555 N SER A 42 -8.395 3.093 12.725 1.00 0.00 N ATOM 556 CA SER A 42 -9.181 1.857 12.781 1.00 0.00 C ATOM 557 C SER A 42 -10.593 1.909 12.151 1.00 0.00 C ATOM 558 O SER A 42 -11.322 0.932 12.273 1.00 0.00 O ATOM 559 CB SER A 42 -9.138 1.180 14.171 1.00 0.00 C ATOM 560 OG SER A 42 -10.246 1.462 15.008 1.00 0.00 O ATOM 0 H SER A 42 -7.759 3.127 11.928 1.00 0.00 H new ATOM 0 HA SER A 42 -8.654 1.193 12.096 1.00 0.00 H new ATOM 0 HB2 SER A 42 -9.073 0.101 14.031 1.00 0.00 H new ATOM 0 HB3 SER A 42 -8.227 1.491 14.682 1.00 0.00 H new ATOM 0 HG SER A 42 -10.336 2.432 15.116 1.00 0.00 H new ATOM 566 N VAL A 43 -10.982 2.976 11.437 1.00 0.00 N ATOM 567 CA VAL A 43 -12.306 3.066 10.792 1.00 0.00 C ATOM 568 C VAL A 43 -12.508 1.887 9.834 1.00 0.00 C ATOM 569 O VAL A 43 -11.565 1.535 9.117 1.00 0.00 O ATOM 570 CB VAL A 43 -12.471 4.403 10.019 1.00 0.00 C ATOM 571 CG1 VAL A 43 -11.378 4.617 8.953 1.00 0.00 C ATOM 572 CG2 VAL A 43 -13.808 4.565 9.281 1.00 0.00 C ATOM 0 H VAL A 43 -10.394 3.797 11.289 1.00 0.00 H new ATOM 0 HA VAL A 43 -13.061 3.031 11.577 1.00 0.00 H new ATOM 0 HB VAL A 43 -12.405 5.137 10.822 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -11.545 5.567 8.446 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -10.399 4.629 9.433 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -11.415 3.806 8.226 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -13.828 5.529 8.772 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -13.918 3.765 8.548 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -14.628 4.516 9.998 1.00 0.00 H new ATOM 582 N SER A 44 -13.734 1.364 9.773 1.00 0.00 N ATOM 583 CA SER A 44 -14.163 0.268 8.927 1.00 0.00 C ATOM 584 C SER A 44 -14.044 0.735 7.478 1.00 0.00 C ATOM 585 O SER A 44 -14.846 1.551 7.006 1.00 0.00 O ATOM 586 CB SER A 44 -15.595 -0.137 9.311 1.00 0.00 C ATOM 587 OG SER A 44 -16.113 -1.120 8.435 1.00 0.00 O ATOM 0 H SER A 44 -14.494 1.722 10.351 1.00 0.00 H new ATOM 0 HA SER A 44 -13.543 -0.619 9.055 1.00 0.00 H new ATOM 0 HB2 SER A 44 -15.604 -0.518 10.332 1.00 0.00 H new ATOM 0 HB3 SER A 44 -16.239 0.742 9.293 1.00 0.00 H new ATOM 0 HG SER A 44 -17.024 -1.355 8.709 1.00 0.00 H new ATOM 593 N LEU A 45 -13.024 0.253 6.765 1.00 0.00 N ATOM 594 CA LEU A 45 -12.793 0.623 5.371 1.00 0.00 C ATOM 595 C LEU A 45 -13.527 -0.279 4.386 1.00 0.00 C ATOM 596 O LEU A 45 -13.567 0.055 3.208 1.00 0.00 O ATOM 597 CB LEU A 45 -11.298 0.574 5.048 1.00 0.00 C ATOM 598 CG LEU A 45 -10.463 1.654 5.737 1.00 0.00 C ATOM 599 CD1 LEU A 45 -8.994 1.380 5.415 1.00 0.00 C ATOM 600 CD2 LEU A 45 -10.872 3.076 5.329 1.00 0.00 C ATOM 0 H LEU A 45 -12.338 -0.403 7.138 1.00 0.00 H new ATOM 0 HA LEU A 45 -13.182 1.635 5.259 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -10.910 -0.404 5.333 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -11.169 0.666 3.970 1.00 0.00 H new ATOM 0 HG LEU A 45 -10.635 1.607 6.812 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -8.370 2.135 5.893 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.718 0.393 5.786 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -8.845 1.416 4.336 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -10.244 3.799 5.850 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -10.747 3.196 4.253 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -11.916 3.244 5.594 1.00 0.00 H new ATOM 612 N VAL A 46 -14.122 -1.375 4.855 1.00 0.00 N ATOM 613 CA VAL A 46 -14.846 -2.367 4.073 1.00 0.00 C ATOM 614 C VAL A 46 -15.751 -1.729 3.015 1.00 0.00 C ATOM 615 O VAL A 46 -16.741 -1.068 3.341 1.00 0.00 O ATOM 616 CB VAL A 46 -15.598 -3.323 5.022 1.00 0.00 C ATOM 617 CG1 VAL A 46 -16.327 -4.438 4.259 1.00 0.00 C ATOM 618 CG2 VAL A 46 -14.610 -3.981 5.992 1.00 0.00 C ATOM 0 H VAL A 46 -14.109 -1.604 5.849 1.00 0.00 H new ATOM 0 HA VAL A 46 -14.128 -2.958 3.503 1.00 0.00 H new ATOM 0 HB VAL A 46 -16.333 -2.723 5.558 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -16.842 -5.087 4.967 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -17.053 -3.997 3.576 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -15.604 -5.023 3.691 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -15.149 -4.654 6.659 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -13.868 -4.546 5.428 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -14.110 -3.211 6.580 1.00 0.00 H new ATOM 628 N GLY A 47 -15.380 -1.913 1.748 1.00 0.00 N ATOM 629 CA GLY A 47 -16.101 -1.422 0.587 1.00 0.00 C ATOM 630 C GLY A 47 -16.133 0.088 0.370 1.00 0.00 C ATOM 631 O GLY A 47 -16.941 0.523 -0.450 1.00 0.00 O ATOM 0 H GLY A 47 -14.536 -2.429 1.499 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -15.665 -1.881 -0.300 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -17.130 -1.775 0.655 1.00 0.00 H new ATOM 635 N LYS A 48 -15.329 0.910 1.058 1.00 0.00 N ATOM 636 CA LYS A 48 -15.339 2.367 0.857 1.00 0.00 C ATOM 637 C LYS A 48 -14.063 2.864 0.182 1.00 0.00 C ATOM 638 O LYS A 48 -13.070 2.135 0.111 1.00 0.00 O ATOM 639 CB LYS A 48 -15.624 3.107 2.175 1.00 0.00 C ATOM 640 CG LYS A 48 -14.474 3.119 3.199 1.00 0.00 C ATOM 641 CD LYS A 48 -14.212 4.530 3.741 1.00 0.00 C ATOM 642 CE LYS A 48 -15.356 4.966 4.660 1.00 0.00 C ATOM 643 NZ LYS A 48 -15.373 6.423 4.897 1.00 0.00 N ATOM 0 H LYS A 48 -14.662 0.591 1.760 1.00 0.00 H new ATOM 0 HA LYS A 48 -16.156 2.596 0.172 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -15.888 4.138 1.941 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -16.497 2.653 2.643 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -14.716 2.451 4.025 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -13.567 2.734 2.732 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -13.270 4.548 4.288 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -14.113 5.232 2.913 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -16.306 4.663 4.220 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -15.267 4.448 5.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -16.166 6.663 5.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -14.479 6.713 5.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -15.486 6.921 3.991 1.00 0.00 H new ATOM 657 N GLY A 49 -14.063 4.114 -0.275 1.00 0.00 N ATOM 658 CA GLY A 49 -12.919 4.742 -0.923 1.00 0.00 C ATOM 659 C GLY A 49 -11.751 4.803 0.061 1.00 0.00 C ATOM 660 O GLY A 49 -11.948 5.123 1.243 1.00 0.00 O ATOM 0 H GLY A 49 -14.874 4.728 -0.203 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.633 4.176 -1.810 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.181 5.746 -1.256 1.00 0.00 H new ATOM 664 N PHE A 50 -10.543 4.472 -0.397 1.00 0.00 N ATOM 665 CA PHE A 50 -9.333 4.466 0.413 1.00 0.00 C ATOM 666 C PHE A 50 -8.120 4.913 -0.412 1.00 0.00 C ATOM 667 O PHE A 50 -8.232 5.080 -1.629 1.00 0.00 O ATOM 668 CB PHE A 50 -9.182 3.084 1.063 1.00 0.00 C ATOM 669 CG PHE A 50 -8.765 1.916 0.180 1.00 0.00 C ATOM 670 CD1 PHE A 50 -7.423 1.719 -0.205 1.00 0.00 C ATOM 671 CD2 PHE A 50 -9.725 0.953 -0.176 1.00 0.00 C ATOM 672 CE1 PHE A 50 -7.059 0.584 -0.953 1.00 0.00 C ATOM 673 CE2 PHE A 50 -9.358 -0.196 -0.898 1.00 0.00 C ATOM 674 CZ PHE A 50 -8.024 -0.379 -1.295 1.00 0.00 C ATOM 0 H PHE A 50 -10.379 4.195 -1.365 1.00 0.00 H new ATOM 0 HA PHE A 50 -9.403 5.195 1.221 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -8.451 3.172 1.866 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -10.135 2.828 1.526 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -6.671 2.442 0.075 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -10.757 1.098 0.109 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -6.034 0.452 -1.266 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -10.102 -0.938 -1.147 1.00 0.00 H new ATOM 0 HZ PHE A 50 -7.741 -1.255 -1.860 1.00 0.00 H new ATOM 684 N LEU A 51 -6.971 5.131 0.243 1.00 0.00 N ATOM 685 CA LEU A 51 -5.735 5.578 -0.401 1.00 0.00 C ATOM 686 C LEU A 51 -4.566 4.706 0.014 1.00 0.00 C ATOM 687 O LEU A 51 -4.619 4.050 1.059 1.00 0.00 O ATOM 688 CB LEU A 51 -5.416 7.048 -0.085 1.00 0.00 C ATOM 689 CG LEU A 51 -6.542 8.008 -0.484 1.00 0.00 C ATOM 690 CD1 LEU A 51 -7.484 8.224 0.685 1.00 0.00 C ATOM 691 CD2 LEU A 51 -5.991 9.372 -0.878 1.00 0.00 C ATOM 0 H LEU A 51 -6.876 4.999 1.250 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.892 5.489 -1.476 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.222 7.150 0.983 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -4.502 7.335 -0.604 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.062 7.558 -1.329 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -8.280 8.908 0.390 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -7.918 7.270 0.984 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -6.932 8.650 1.523 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -6.814 10.030 -1.156 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.450 9.803 -0.036 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.314 9.260 -1.725 1.00 0.00 H new ATOM 703 N THR A 52 -3.499 4.741 -0.776 1.00 0.00 N ATOM 704 CA THR A 52 -2.296 3.959 -0.551 1.00 0.00 C ATOM 705 C THR A 52 -1.066 4.856 -0.691 1.00 0.00 C ATOM 706 O THR A 52 -0.731 5.335 -1.779 1.00 0.00 O ATOM 707 CB THR A 52 -2.310 2.713 -1.465 1.00 0.00 C ATOM 708 OG1 THR A 52 -2.709 2.968 -2.803 1.00 0.00 O ATOM 709 CG2 THR A 52 -3.311 1.687 -0.932 1.00 0.00 C ATOM 0 H THR A 52 -3.448 5.328 -1.609 1.00 0.00 H new ATOM 0 HA THR A 52 -2.256 3.572 0.467 1.00 0.00 H new ATOM 0 HB THR A 52 -1.278 2.362 -1.462 1.00 0.00 H new ATOM 0 HG1 THR A 52 -2.690 2.133 -3.315 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.315 0.812 -1.581 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.025 1.389 0.077 1.00 0.00 H new ATOM 0 HG23 THR A 52 -4.308 2.128 -0.911 1.00 0.00 H new ATOM 717 N GLN A 53 -0.464 5.207 0.446 1.00 0.00 N ATOM 718 CA GLN A 53 0.726 6.035 0.504 1.00 0.00 C ATOM 719 C GLN A 53 1.606 5.500 1.624 1.00 0.00 C ATOM 720 O GLN A 53 1.108 4.954 2.608 1.00 0.00 O ATOM 721 CB GLN A 53 0.363 7.526 0.686 1.00 0.00 C ATOM 722 CG GLN A 53 1.622 8.412 0.700 1.00 0.00 C ATOM 723 CD GLN A 53 1.354 9.901 0.527 1.00 0.00 C ATOM 724 OE1 GLN A 53 1.046 10.344 -0.572 1.00 0.00 O ATOM 725 NE2 GLN A 53 1.554 10.716 1.551 1.00 0.00 N ATOM 0 H GLN A 53 -0.801 4.916 1.364 1.00 0.00 H new ATOM 0 HA GLN A 53 1.276 5.986 -0.436 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -0.298 7.842 -0.121 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -0.187 7.657 1.618 1.00 0.00 H new ATOM 0 HG2 GLN A 53 2.147 8.258 1.643 1.00 0.00 H new ATOM 0 HG3 GLN A 53 2.291 8.082 -0.095 1.00 0.00 H new ATOM 0 HE21 GLN A 53 1.810 10.336 2.462 1.00 0.00 H new ATOM 0 HE22 GLN A 53 1.452 11.723 1.429 1.00 0.00 H new ATOM 734 N ASN A 54 2.916 5.711 1.492 1.00 0.00 N ATOM 735 CA ASN A 54 3.940 5.303 2.447 1.00 0.00 C ATOM 736 C ASN A 54 3.834 3.828 2.834 1.00 0.00 C ATOM 737 O ASN A 54 4.162 3.443 3.954 1.00 0.00 O ATOM 738 CB ASN A 54 3.921 6.253 3.655 1.00 0.00 C ATOM 739 CG ASN A 54 5.337 6.528 4.104 1.00 0.00 C ATOM 740 OD1 ASN A 54 5.808 6.015 5.108 1.00 0.00 O ATOM 741 ND2 ASN A 54 6.050 7.330 3.342 1.00 0.00 N ATOM 0 H ASN A 54 3.306 6.192 0.681 1.00 0.00 H new ATOM 0 HA ASN A 54 4.916 5.386 1.969 1.00 0.00 H new ATOM 0 HB2 ASN A 54 3.425 7.186 3.389 1.00 0.00 H new ATOM 0 HB3 ASN A 54 3.350 5.810 4.470 1.00 0.00 H new ATOM 0 HD21 ASN A 54 7.019 7.536 3.585 1.00 0.00 H new ATOM 0 HD22 ASN A 54 5.633 7.746 2.509 1.00 0.00 H new ATOM 748 N LYS A 55 3.373 3.010 1.884 1.00 0.00 N ATOM 749 CA LYS A 55 3.158 1.565 1.983 1.00 0.00 C ATOM 750 C LYS A 55 2.077 1.187 3.009 1.00 0.00 C ATOM 751 O LYS A 55 1.859 -0.004 3.238 1.00 0.00 O ATOM 752 CB LYS A 55 4.494 0.827 2.200 1.00 0.00 C ATOM 753 CG LYS A 55 5.539 1.035 1.083 1.00 0.00 C ATOM 754 CD LYS A 55 5.602 -0.080 0.026 1.00 0.00 C ATOM 755 CE LYS A 55 4.476 -0.102 -1.017 1.00 0.00 C ATOM 756 NZ LYS A 55 4.743 0.787 -2.169 1.00 0.00 N ATOM 0 H LYS A 55 3.123 3.366 0.961 1.00 0.00 H new ATOM 0 HA LYS A 55 2.757 1.227 1.027 1.00 0.00 H new ATOM 0 HB2 LYS A 55 4.924 1.155 3.146 1.00 0.00 H new ATOM 0 HB3 LYS A 55 4.292 -0.240 2.295 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.326 1.978 0.580 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.523 1.134 1.542 1.00 0.00 H new ATOM 0 HD2 LYS A 55 6.553 0.003 -0.501 1.00 0.00 H new ATOM 0 HD3 LYS A 55 5.607 -1.040 0.543 1.00 0.00 H new ATOM 0 HE2 LYS A 55 4.339 -1.122 -1.376 1.00 0.00 H new ATOM 0 HE3 LYS A 55 3.542 0.197 -0.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.951 0.732 -2.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.847 1.766 -1.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 5.619 0.488 -2.642 1.00 0.00 H new ATOM 770 N GLU A 56 1.360 2.146 3.594 1.00 0.00 N ATOM 771 CA GLU A 56 0.301 1.938 4.582 1.00 0.00 C ATOM 772 C GLU A 56 -1.066 2.241 3.951 1.00 0.00 C ATOM 773 O GLU A 56 -1.146 2.629 2.779 1.00 0.00 O ATOM 774 CB GLU A 56 0.579 2.819 5.808 1.00 0.00 C ATOM 775 CG GLU A 56 1.840 2.375 6.560 1.00 0.00 C ATOM 776 CD GLU A 56 2.080 3.228 7.802 1.00 0.00 C ATOM 777 OE1 GLU A 56 2.622 4.348 7.668 1.00 0.00 O ATOM 778 OE2 GLU A 56 1.795 2.756 8.934 1.00 0.00 O ATOM 0 H GLU A 56 1.508 3.133 3.383 1.00 0.00 H new ATOM 0 HA GLU A 56 0.284 0.898 4.909 1.00 0.00 H new ATOM 0 HB2 GLU A 56 0.692 3.856 5.491 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.277 2.783 6.482 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.743 1.329 6.849 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.703 2.444 5.898 1.00 0.00 H new ATOM 785 N ILE A 57 -2.149 2.036 4.707 1.00 0.00 N ATOM 786 CA ILE A 57 -3.515 2.270 4.251 1.00 0.00 C ATOM 787 C ILE A 57 -4.080 3.452 5.051 1.00 0.00 C ATOM 788 O ILE A 57 -4.187 3.407 6.284 1.00 0.00 O ATOM 789 CB ILE A 57 -4.321 0.941 4.310 1.00 0.00 C ATOM 790 CG1 ILE A 57 -4.313 0.236 5.688 1.00 0.00 C ATOM 791 CG2 ILE A 57 -3.790 0.001 3.207 1.00 0.00 C ATOM 792 CD1 ILE A 57 -5.249 -0.981 5.749 1.00 0.00 C ATOM 0 H ILE A 57 -2.096 1.697 5.668 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.575 2.564 3.203 1.00 0.00 H new ATOM 0 HB ILE A 57 -5.368 1.195 4.144 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -3.297 -0.083 5.920 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -4.606 0.951 6.457 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -4.343 -0.938 3.232 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -3.920 0.473 2.233 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -2.732 -0.197 3.376 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -5.197 -1.430 6.741 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -6.272 -0.664 5.547 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -4.942 -1.714 5.002 1.00 0.00 H new ATOM 804 N PHE A 58 -4.498 4.520 4.356 1.00 0.00 N ATOM 805 CA PHE A 58 -5.027 5.727 4.983 1.00 0.00 C ATOM 806 C PHE A 58 -6.372 6.174 4.422 1.00 0.00 C ATOM 807 O PHE A 58 -6.604 6.141 3.213 1.00 0.00 O ATOM 808 CB PHE A 58 -4.013 6.861 4.852 1.00 0.00 C ATOM 809 CG PHE A 58 -2.618 6.551 5.370 1.00 0.00 C ATOM 810 CD1 PHE A 58 -2.437 6.098 6.693 1.00 0.00 C ATOM 811 CD2 PHE A 58 -1.491 6.800 4.565 1.00 0.00 C ATOM 812 CE1 PHE A 58 -1.150 5.997 7.241 1.00 0.00 C ATOM 813 CE2 PHE A 58 -0.199 6.635 5.095 1.00 0.00 C ATOM 814 CZ PHE A 58 -0.027 6.267 6.441 1.00 0.00 C ATOM 0 H PHE A 58 -4.476 4.565 3.337 1.00 0.00 H new ATOM 0 HA PHE A 58 -5.198 5.479 6.031 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.938 7.139 3.801 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -4.395 7.731 5.386 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.296 5.827 7.289 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -1.618 7.118 3.541 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -1.022 5.712 8.275 1.00 0.00 H new ATOM 0 HE2 PHE A 58 0.665 6.792 4.466 1.00 0.00 H new ATOM 0 HZ PHE A 58 0.966 6.192 6.859 1.00 0.00 H new ATOM 824 N CYS A 59 -7.256 6.589 5.344 1.00 0.00 N ATOM 825 CA CYS A 59 -8.603 7.057 5.021 1.00 0.00 C ATOM 826 C CYS A 59 -8.436 8.389 4.293 1.00 0.00 C ATOM 827 O CYS A 59 -7.475 9.085 4.602 1.00 0.00 O ATOM 828 CB CYS A 59 -9.452 7.287 6.305 1.00 0.00 C ATOM 829 SG CYS A 59 -9.395 8.952 7.005 1.00 0.00 S ATOM 0 H CYS A 59 -7.048 6.607 6.342 1.00 0.00 H new ATOM 0 HA CYS A 59 -9.119 6.312 4.415 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -10.490 7.045 6.078 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -9.120 6.582 7.067 1.00 0.00 H new ATOM 0 HG CYS A 59 -10.145 9.003 8.065 1.00 0.00 H new ATOM 834 N GLN A 60 -9.410 8.822 3.493 1.00 0.00 N ATOM 835 CA GLN A 60 -9.375 10.092 2.758 1.00 0.00 C ATOM 836 C GLN A 60 -8.920 11.254 3.655 1.00 0.00 C ATOM 837 O GLN A 60 -7.883 11.864 3.412 1.00 0.00 O ATOM 838 CB GLN A 60 -10.761 10.328 2.108 1.00 0.00 C ATOM 839 CG GLN A 60 -10.776 10.231 0.572 1.00 0.00 C ATOM 840 CD GLN A 60 -10.119 11.432 -0.107 1.00 0.00 C ATOM 841 OE1 GLN A 60 -10.339 12.571 0.302 1.00 0.00 O ATOM 842 NE2 GLN A 60 -9.379 11.219 -1.182 1.00 0.00 N ATOM 0 H GLN A 60 -10.265 8.290 3.332 1.00 0.00 H new ATOM 0 HA GLN A 60 -8.631 10.040 1.963 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -11.465 9.600 2.511 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -11.121 11.315 2.400 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -10.261 9.320 0.266 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -11.807 10.145 0.229 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -9.209 10.266 -1.504 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -8.978 12.008 -1.689 1.00 0.00 H new ATOM 851 N LYS A 61 -9.583 11.463 4.795 1.00 0.00 N ATOM 852 CA LYS A 61 -9.240 12.571 5.698 1.00 0.00 C ATOM 853 C LYS A 61 -7.806 12.557 6.223 1.00 0.00 C ATOM 854 O LYS A 61 -7.268 13.596 6.589 1.00 0.00 O ATOM 855 CB LYS A 61 -10.156 12.568 6.930 1.00 0.00 C ATOM 856 CG LYS A 61 -11.660 12.485 6.632 1.00 0.00 C ATOM 857 CD LYS A 61 -12.473 12.326 7.923 1.00 0.00 C ATOM 858 CE LYS A 61 -12.228 13.467 8.914 1.00 0.00 C ATOM 859 NZ LYS A 61 -12.978 13.264 10.164 1.00 0.00 N ATOM 0 H LYS A 61 -10.358 10.883 5.116 1.00 0.00 H new ATOM 0 HA LYS A 61 -9.367 13.460 5.080 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -9.881 11.725 7.564 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -9.966 13.474 7.505 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -11.980 13.385 6.106 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -11.856 11.642 5.969 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -13.534 12.284 7.677 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -12.217 11.378 8.395 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -11.163 13.537 9.134 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -12.522 14.414 8.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -12.790 14.054 10.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -13.996 13.222 9.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -12.678 12.372 10.608 1.00 0.00 H new ATOM 873 N CYS A 62 -7.248 11.361 6.385 1.00 0.00 N ATOM 874 CA CYS A 62 -5.916 11.095 6.916 1.00 0.00 C ATOM 875 C CYS A 62 -4.861 10.861 5.836 1.00 0.00 C ATOM 876 O CYS A 62 -3.673 10.840 6.151 1.00 0.00 O ATOM 877 CB CYS A 62 -6.083 10.003 7.983 1.00 0.00 C ATOM 878 SG CYS A 62 -7.197 10.670 9.215 1.00 0.00 S ATOM 0 H CYS A 62 -7.741 10.504 6.135 1.00 0.00 H new ATOM 0 HA CYS A 62 -5.489 11.973 7.401 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.489 9.091 7.545 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -5.122 9.744 8.427 1.00 0.00 H new ATOM 0 HG CYS A 62 -8.420 10.349 8.913 1.00 0.00 H new ATOM 883 N GLY A 63 -5.281 10.669 4.589 1.00 0.00 N ATOM 884 CA GLY A 63 -4.435 10.469 3.425 1.00 0.00 C ATOM 885 C GLY A 63 -4.227 11.835 2.774 1.00 0.00 C ATOM 886 O GLY A 63 -3.235 12.053 2.085 1.00 0.00 O ATOM 0 H GLY A 63 -6.274 10.648 4.355 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -3.479 10.032 3.715 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -4.902 9.777 2.725 1.00 0.00 H new ATOM 890 N SER A 64 -5.155 12.762 3.004 1.00 0.00 N ATOM 891 CA SER A 64 -5.132 14.120 2.531 1.00 0.00 C ATOM 892 C SER A 64 -4.208 14.793 3.548 1.00 0.00 C ATOM 893 O SER A 64 -4.634 15.018 4.684 1.00 0.00 O ATOM 894 CB SER A 64 -6.574 14.664 2.568 1.00 0.00 C ATOM 895 OG SER A 64 -6.702 15.943 1.984 1.00 0.00 O ATOM 0 H SER A 64 -5.986 12.560 3.559 1.00 0.00 H new ATOM 0 HA SER A 64 -4.783 14.272 1.510 1.00 0.00 H new ATOM 0 HB2 SER A 64 -7.232 13.967 2.048 1.00 0.00 H new ATOM 0 HB3 SER A 64 -6.912 14.709 3.603 1.00 0.00 H new ATOM 0 HG SER A 64 -7.636 16.234 2.035 1.00 0.00 H new