USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=19 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 27 GLN : amide:sc= 0.698 K(o=1.5,f=-3.1) USER MOD Set 1.2: A 55 LYS NZ :NH3+ 155:sc= 0.783 (180deg=0) USER MOD Set 2.1: A 8 CYS SG : rot 180:sc= 0.91 USER MOD Set 2.2: A 11 CYS SG : rot 180:sc= -1.62 USER MOD Set 2.3: A 32 HIS : no HD1:sc= -1.05 K(o=-1.8,f=-3.3) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00449) USER MOD Single : A 25 CYS SG : rot 180:sc= 0.0167 USER MOD Single : A 29 SER OG : rot -134:sc= 0.811 USER MOD Single : A 30 GLN :FLIP amide:sc= 0.829 F(o=-0.13,f=0.83) USER MOD Single : A 33 SER OG : rot -80:sc= 0.201 USER MOD Single : A 35 CYS SG : rot 91:sc= 0.0275 USER MOD Single : A 37 ASN : amide:sc= -0.09 K(o=-0.09,f=-1.7) USER MOD Single : A 38 CYS SG : rot 180:sc= 0.5 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 CYS SG : rot 180:sc= -0.631 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0.0218 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 K(o=0,f=-1.2) USER MOD Single : A 54 ASN : amide:sc= -0.0343 X(o=-0.034,f=0) USER MOD Single : A 59 CYS SG : rot 180:sc= -0.184 USER MOD Single : A 60 GLN : amide:sc= 0.459 K(o=0.46,f=-0.2) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 CYS SG : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -1.851 -15.907 7.070 1.00 0.00 N ATOM 60 CA GLY A 7 -3.095 -15.499 7.687 1.00 0.00 C ATOM 61 C GLY A 7 -3.306 -14.003 7.520 1.00 0.00 C ATOM 62 O GLY A 7 -2.618 -13.357 6.734 1.00 0.00 O ATOM 0 HA2 GLY A 7 -3.926 -16.042 7.237 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.083 -15.755 8.747 1.00 0.00 H new ATOM 66 N CYS A 8 -4.265 -13.434 8.260 1.00 0.00 N ATOM 67 CA CYS A 8 -4.533 -11.992 8.175 1.00 0.00 C ATOM 68 C CYS A 8 -3.239 -11.255 8.482 1.00 0.00 C ATOM 69 O CYS A 8 -2.776 -11.416 9.605 1.00 0.00 O ATOM 70 CB CYS A 8 -5.577 -11.543 9.220 1.00 0.00 C ATOM 71 SG CYS A 8 -6.181 -9.876 8.920 1.00 0.00 S ATOM 0 H CYS A 8 -4.861 -13.940 8.915 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.913 -11.773 7.177 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.417 -12.237 9.211 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.134 -11.592 10.215 1.00 0.00 H new ATOM 0 HG CYS A 8 -7.055 -9.561 9.829 1.00 0.00 H new ATOM 76 N VAL A 9 -2.740 -10.370 7.621 1.00 0.00 N ATOM 77 CA VAL A 9 -1.494 -9.634 7.880 1.00 0.00 C ATOM 78 C VAL A 9 -1.588 -8.746 9.143 1.00 0.00 C ATOM 79 O VAL A 9 -0.586 -8.206 9.613 1.00 0.00 O ATOM 80 CB VAL A 9 -1.088 -8.883 6.593 1.00 0.00 C ATOM 81 CG1 VAL A 9 0.188 -8.048 6.730 1.00 0.00 C ATOM 82 CG2 VAL A 9 -0.839 -9.899 5.471 1.00 0.00 C ATOM 0 H VAL A 9 -3.180 -10.141 6.730 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.691 -10.331 8.120 1.00 0.00 H new ATOM 0 HB VAL A 9 -1.913 -8.204 6.378 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.403 -7.554 5.783 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.050 -7.297 7.508 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.021 -8.698 6.997 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -0.552 -9.373 4.561 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.038 -10.577 5.766 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -1.749 -10.470 5.288 1.00 0.00 H new ATOM 92 N ALA A 10 -2.782 -8.622 9.729 1.00 0.00 N ATOM 93 CA ALA A 10 -3.072 -7.844 10.920 1.00 0.00 C ATOM 94 C ALA A 10 -3.359 -8.696 12.174 1.00 0.00 C ATOM 95 O ALA A 10 -3.895 -8.157 13.144 1.00 0.00 O ATOM 96 CB ALA A 10 -4.252 -6.943 10.582 1.00 0.00 C ATOM 0 H ALA A 10 -3.611 -9.089 9.360 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.187 -7.267 11.187 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.507 -6.337 11.451 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.985 -6.291 9.750 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.109 -7.556 10.303 1.00 0.00 H new ATOM 102 N CYS A 11 -3.230 -10.029 12.126 1.00 0.00 N ATOM 103 CA CYS A 11 -3.452 -10.904 13.293 1.00 0.00 C ATOM 104 C CYS A 11 -2.940 -12.352 13.135 1.00 0.00 C ATOM 105 O CYS A 11 -3.138 -13.169 14.035 1.00 0.00 O ATOM 106 CB CYS A 11 -4.948 -10.989 13.645 1.00 0.00 C ATOM 107 SG CYS A 11 -5.894 -12.168 12.658 1.00 0.00 S ATOM 0 H CYS A 11 -2.969 -10.534 11.279 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.870 -10.429 14.083 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.044 -11.258 14.697 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.391 -10.000 13.527 1.00 0.00 H new ATOM 0 HG CYS A 11 -7.136 -12.157 13.041 1.00 0.00 H new ATOM 112 N SER A 12 -2.433 -12.713 11.957 1.00 0.00 N ATOM 113 CA SER A 12 -1.914 -14.006 11.525 1.00 0.00 C ATOM 114 C SER A 12 -2.888 -15.186 11.703 1.00 0.00 C ATOM 115 O SER A 12 -2.473 -16.344 11.609 1.00 0.00 O ATOM 116 CB SER A 12 -0.483 -14.219 12.038 1.00 0.00 C ATOM 117 OG SER A 12 -0.340 -14.115 13.444 1.00 0.00 O ATOM 0 H SER A 12 -2.370 -12.031 11.201 1.00 0.00 H new ATOM 0 HA SER A 12 -1.833 -13.979 10.438 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.141 -15.205 11.723 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.172 -13.488 11.564 1.00 0.00 H new ATOM 0 HG SER A 12 0.597 -14.264 13.689 1.00 0.00 H new ATOM 123 N LYS A 13 -4.180 -14.934 11.974 1.00 0.00 N ATOM 124 CA LYS A 13 -5.165 -16.005 12.136 1.00 0.00 C ATOM 125 C LYS A 13 -5.364 -16.637 10.768 1.00 0.00 C ATOM 126 O LYS A 13 -5.255 -15.919 9.765 1.00 0.00 O ATOM 127 CB LYS A 13 -6.523 -15.497 12.641 1.00 0.00 C ATOM 128 CG LYS A 13 -6.530 -15.222 14.154 1.00 0.00 C ATOM 129 CD LYS A 13 -6.955 -16.444 14.980 1.00 0.00 C ATOM 130 CE LYS A 13 -8.451 -16.486 15.322 1.00 0.00 C ATOM 131 NZ LYS A 13 -9.377 -16.475 14.162 1.00 0.00 N ATOM 0 H LYS A 13 -4.562 -13.995 12.085 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.792 -16.710 12.879 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.785 -14.583 12.109 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.292 -16.233 12.406 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.534 -14.907 14.466 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.207 -14.394 14.365 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.694 -17.348 14.430 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.382 -16.459 15.907 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.645 -17.383 15.910 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.684 -15.631 15.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.359 -16.506 14.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.229 -15.607 13.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.192 -17.304 13.562 1.00 0.00 H new ATOM 145 N PRO A 14 -5.695 -17.931 10.723 1.00 0.00 N ATOM 146 CA PRO A 14 -5.890 -18.614 9.471 1.00 0.00 C ATOM 147 C PRO A 14 -7.176 -18.106 8.834 1.00 0.00 C ATOM 148 O PRO A 14 -8.228 -18.087 9.481 1.00 0.00 O ATOM 149 CB PRO A 14 -5.937 -20.100 9.824 1.00 0.00 C ATOM 150 CG PRO A 14 -6.426 -20.132 11.271 1.00 0.00 C ATOM 151 CD PRO A 14 -5.869 -18.834 11.850 1.00 0.00 C ATOM 0 HA PRO A 14 -5.099 -18.438 8.742 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.613 -20.644 9.164 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.955 -20.563 9.726 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.514 -20.166 11.329 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.051 -21.006 11.805 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.552 -18.411 12.586 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.921 -19.009 12.359 1.00 0.00 H new ATOM 159 N ILE A 15 -7.079 -17.639 7.594 1.00 0.00 N ATOM 160 CA ILE A 15 -8.216 -17.140 6.828 1.00 0.00 C ATOM 161 C ILE A 15 -9.109 -18.359 6.527 1.00 0.00 C ATOM 162 O ILE A 15 -8.629 -19.502 6.492 1.00 0.00 O ATOM 163 CB ILE A 15 -7.679 -16.397 5.574 1.00 0.00 C ATOM 164 CG1 ILE A 15 -6.815 -15.163 5.952 1.00 0.00 C ATOM 165 CG2 ILE A 15 -8.778 -15.941 4.603 1.00 0.00 C ATOM 166 CD1 ILE A 15 -7.463 -14.126 6.863 1.00 0.00 C ATOM 0 H ILE A 15 -6.196 -17.596 7.085 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.825 -16.409 7.361 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.066 -17.141 5.066 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.906 -15.520 6.436 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.512 -14.665 5.031 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -8.324 -15.431 3.754 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -9.334 -16.809 4.250 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.457 -15.259 5.116 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.758 -13.316 7.052 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -8.355 -13.726 6.382 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.739 -14.594 7.808 1.00 0.00 H new ATOM 178 N SER A 16 -10.429 -18.169 6.441 1.00 0.00 N ATOM 179 CA SER A 16 -11.330 -19.279 6.139 1.00 0.00 C ATOM 180 C SER A 16 -11.144 -19.625 4.665 1.00 0.00 C ATOM 181 O SER A 16 -11.089 -18.707 3.846 1.00 0.00 O ATOM 182 CB SER A 16 -12.786 -18.920 6.452 1.00 0.00 C ATOM 183 OG SER A 16 -13.426 -20.044 7.025 1.00 0.00 O ATOM 0 H SER A 16 -10.890 -17.269 6.575 1.00 0.00 H new ATOM 0 HA SER A 16 -11.092 -20.141 6.763 1.00 0.00 H new ATOM 0 HB2 SER A 16 -12.826 -18.074 7.138 1.00 0.00 H new ATOM 0 HB3 SER A 16 -13.303 -18.616 5.542 1.00 0.00 H new ATOM 0 HG SER A 16 -14.358 -19.821 7.230 1.00 0.00 H new ATOM 246 N LYS A 22 -16.182 -13.277 4.027 1.00 0.00 N ATOM 247 CA LYS A 22 -15.858 -11.965 3.471 1.00 0.00 C ATOM 248 C LYS A 22 -14.497 -11.512 3.987 1.00 0.00 C ATOM 249 O LYS A 22 -14.267 -11.442 5.200 1.00 0.00 O ATOM 250 CB LYS A 22 -16.969 -10.933 3.734 1.00 0.00 C ATOM 251 CG LYS A 22 -17.467 -10.850 5.186 1.00 0.00 C ATOM 252 CD LYS A 22 -18.429 -9.670 5.359 1.00 0.00 C ATOM 253 CE LYS A 22 -18.860 -9.452 6.812 1.00 0.00 C ATOM 254 NZ LYS A 22 -19.553 -10.622 7.384 1.00 0.00 N ATOM 0 HA LYS A 22 -15.796 -12.050 2.386 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -16.605 -9.950 3.437 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -17.817 -11.167 3.090 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -17.969 -11.779 5.458 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -16.619 -10.737 5.861 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -17.952 -8.763 4.988 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -19.314 -9.838 4.745 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -17.982 -9.224 7.416 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -19.517 -8.584 6.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -19.852 -10.407 8.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -20.388 -10.847 6.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -18.908 -11.438 7.392 1.00 0.00 H new ATOM 268 N PHE A 23 -13.578 -11.234 3.076 1.00 0.00 N ATOM 269 CA PHE A 23 -12.221 -10.770 3.317 1.00 0.00 C ATOM 270 C PHE A 23 -11.865 -9.808 2.184 1.00 0.00 C ATOM 271 O PHE A 23 -12.596 -9.688 1.195 1.00 0.00 O ATOM 272 CB PHE A 23 -11.232 -11.940 3.464 1.00 0.00 C ATOM 273 CG PHE A 23 -11.303 -12.986 2.368 1.00 0.00 C ATOM 274 CD1 PHE A 23 -12.226 -14.044 2.472 1.00 0.00 C ATOM 275 CD2 PHE A 23 -10.471 -12.896 1.238 1.00 0.00 C ATOM 276 CE1 PHE A 23 -12.316 -15.010 1.458 1.00 0.00 C ATOM 277 CE2 PHE A 23 -10.565 -13.860 0.219 1.00 0.00 C ATOM 278 CZ PHE A 23 -11.484 -14.917 0.333 1.00 0.00 C ATOM 0 H PHE A 23 -13.774 -11.334 2.080 1.00 0.00 H new ATOM 0 HA PHE A 23 -12.153 -10.243 4.268 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -10.220 -11.537 3.495 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -11.411 -12.428 4.422 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -12.869 -14.113 3.337 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -9.760 -12.087 1.153 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -13.023 -15.822 1.544 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -9.930 -13.788 -0.652 1.00 0.00 H new ATOM 0 HZ PHE A 23 -11.550 -15.660 -0.448 1.00 0.00 H new ATOM 288 N ILE A 24 -10.799 -9.043 2.378 1.00 0.00 N ATOM 289 CA ILE A 24 -10.302 -8.061 1.438 1.00 0.00 C ATOM 290 C ILE A 24 -8.927 -8.563 0.998 1.00 0.00 C ATOM 291 O ILE A 24 -8.157 -9.086 1.811 1.00 0.00 O ATOM 292 CB ILE A 24 -10.263 -6.648 2.074 1.00 0.00 C ATOM 293 CG1 ILE A 24 -11.352 -6.354 3.137 1.00 0.00 C ATOM 294 CG2 ILE A 24 -10.326 -5.592 0.958 1.00 0.00 C ATOM 295 CD1 ILE A 24 -12.805 -6.405 2.653 1.00 0.00 C ATOM 0 H ILE A 24 -10.239 -9.096 3.229 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.955 -7.954 0.572 1.00 0.00 H new ATOM 0 HB ILE A 24 -9.323 -6.605 2.624 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -11.237 -7.070 3.951 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -11.165 -5.364 3.554 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.299 -4.595 1.398 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -9.474 -5.717 0.290 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.250 -5.714 0.393 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -13.474 -6.183 3.485 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -12.951 -5.668 1.863 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -13.025 -7.400 2.267 1.00 0.00 H new ATOM 307 N CYS A 25 -8.642 -8.411 -0.289 1.00 0.00 N ATOM 308 CA CYS A 25 -7.413 -8.823 -0.931 1.00 0.00 C ATOM 309 C CYS A 25 -6.898 -7.648 -1.757 1.00 0.00 C ATOM 310 O CYS A 25 -7.604 -7.137 -2.634 1.00 0.00 O ATOM 311 CB CYS A 25 -7.674 -10.083 -1.774 1.00 0.00 C ATOM 312 SG CYS A 25 -9.247 -9.977 -2.684 1.00 0.00 S ATOM 0 H CYS A 25 -9.296 -7.976 -0.939 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.645 -9.089 -0.204 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.855 -10.224 -2.480 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.689 -10.958 -1.124 1.00 0.00 H new ATOM 0 HG CYS A 25 -9.419 -11.061 -3.380 1.00 0.00 H new ATOM 318 N PHE A 26 -5.694 -7.193 -1.430 1.00 0.00 N ATOM 319 CA PHE A 26 -4.986 -6.098 -2.069 1.00 0.00 C ATOM 320 C PHE A 26 -3.505 -6.461 -2.036 1.00 0.00 C ATOM 321 O PHE A 26 -3.079 -7.137 -1.100 1.00 0.00 O ATOM 322 CB PHE A 26 -5.237 -4.794 -1.287 1.00 0.00 C ATOM 323 CG PHE A 26 -4.402 -3.599 -1.723 1.00 0.00 C ATOM 324 CD1 PHE A 26 -4.711 -2.922 -2.917 1.00 0.00 C ATOM 325 CD2 PHE A 26 -3.311 -3.159 -0.946 1.00 0.00 C ATOM 326 CE1 PHE A 26 -3.923 -1.838 -3.345 1.00 0.00 C ATOM 327 CE2 PHE A 26 -2.531 -2.066 -1.364 1.00 0.00 C ATOM 328 CZ PHE A 26 -2.828 -1.414 -2.572 1.00 0.00 C ATOM 0 H PHE A 26 -5.157 -7.605 -0.667 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.325 -5.944 -3.093 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.291 -4.532 -1.380 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.047 -4.982 -0.230 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -5.558 -3.236 -3.509 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -3.072 -3.665 -0.022 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.160 -1.331 -4.269 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -1.704 -1.728 -0.757 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.217 -0.589 -2.906 1.00 0.00 H new ATOM 338 N GLN A 27 -2.736 -5.990 -3.017 1.00 0.00 N ATOM 339 CA GLN A 27 -1.299 -6.177 -3.175 1.00 0.00 C ATOM 340 C GLN A 27 -0.792 -7.560 -2.725 1.00 0.00 C ATOM 341 O GLN A 27 0.176 -7.654 -1.970 1.00 0.00 O ATOM 342 CB GLN A 27 -0.601 -4.980 -2.494 1.00 0.00 C ATOM 343 CG GLN A 27 0.868 -4.760 -2.899 1.00 0.00 C ATOM 344 CD GLN A 27 1.365 -3.352 -2.556 1.00 0.00 C ATOM 345 OE1 GLN A 27 2.108 -3.120 -1.605 1.00 0.00 O ATOM 346 NE2 GLN A 27 1.019 -2.357 -3.354 1.00 0.00 N ATOM 0 H GLN A 27 -3.130 -5.430 -3.773 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.042 -6.184 -4.234 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.163 -4.075 -2.722 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.646 -5.120 -1.414 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.495 -5.496 -2.395 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.976 -4.929 -3.970 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.403 -2.531 -4.148 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.368 -1.415 -3.176 1.00 0.00 H new ATOM 355 N ASP A 28 -1.431 -8.634 -3.205 1.00 0.00 N ATOM 356 CA ASP A 28 -1.080 -10.042 -2.926 1.00 0.00 C ATOM 357 C ASP A 28 -0.998 -10.359 -1.425 1.00 0.00 C ATOM 358 O ASP A 28 -0.101 -11.059 -0.948 1.00 0.00 O ATOM 359 CB ASP A 28 0.217 -10.330 -3.699 1.00 0.00 C ATOM 360 CG ASP A 28 0.800 -11.739 -3.596 1.00 0.00 C ATOM 361 OD1 ASP A 28 0.054 -12.737 -3.631 1.00 0.00 O ATOM 362 OD2 ASP A 28 2.060 -11.832 -3.602 1.00 0.00 O ATOM 0 H ASP A 28 -2.238 -8.549 -3.823 1.00 0.00 H new ATOM 0 HA ASP A 28 -1.870 -10.711 -3.268 1.00 0.00 H new ATOM 0 HB2 ASP A 28 0.035 -10.117 -4.752 1.00 0.00 H new ATOM 0 HB3 ASP A 28 0.976 -9.626 -3.358 1.00 0.00 H new ATOM 367 N SER A 29 -1.921 -9.797 -0.648 1.00 0.00 N ATOM 368 CA SER A 29 -2.030 -9.943 0.796 1.00 0.00 C ATOM 369 C SER A 29 -3.491 -10.221 1.187 1.00 0.00 C ATOM 370 O SER A 29 -4.402 -10.045 0.367 1.00 0.00 O ATOM 371 CB SER A 29 -1.428 -8.671 1.394 1.00 0.00 C ATOM 372 OG SER A 29 -1.632 -8.569 2.781 1.00 0.00 O ATOM 0 H SER A 29 -2.650 -9.196 -1.032 1.00 0.00 H new ATOM 0 HA SER A 29 -1.482 -10.798 1.191 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.358 -8.649 1.187 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.866 -7.802 0.903 1.00 0.00 H new ATOM 0 HG SER A 29 -1.933 -7.663 3.002 1.00 0.00 H new ATOM 378 N GLN A 30 -3.711 -10.687 2.422 1.00 0.00 N ATOM 379 CA GLN A 30 -5.010 -11.030 2.987 1.00 0.00 C ATOM 380 C GLN A 30 -5.332 -10.179 4.215 1.00 0.00 C ATOM 381 O GLN A 30 -4.599 -10.193 5.213 1.00 0.00 O ATOM 382 CB GLN A 30 -5.018 -12.513 3.398 1.00 0.00 C ATOM 383 CG GLN A 30 -5.174 -13.475 2.212 1.00 0.00 C ATOM 384 CD GLN A 30 -6.556 -13.352 1.568 1.00 0.00 C ATOM 385 OE1 GLN A 30 -6.634 -13.359 0.248 1.00 0.00 O flip ATOM 386 NE2 GLN A 30 -7.564 -13.229 2.259 1.00 0.00 N flip ATOM 0 H GLN A 30 -2.948 -10.840 3.081 1.00 0.00 H new ATOM 0 HA GLN A 30 -5.765 -10.838 2.224 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.090 -12.742 3.922 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.832 -12.682 4.103 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.405 -13.265 1.468 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.019 -14.499 2.550 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.488 -13.225 3.276 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.477 -13.130 1.816 1.00 0.00 H new ATOM 395 N TRP A 31 -6.475 -9.488 4.181 1.00 0.00 N ATOM 396 CA TRP A 31 -6.944 -8.646 5.266 1.00 0.00 C ATOM 397 C TRP A 31 -8.396 -8.967 5.594 1.00 0.00 C ATOM 398 O TRP A 31 -9.282 -8.983 4.744 1.00 0.00 O ATOM 399 CB TRP A 31 -6.762 -7.159 4.949 1.00 0.00 C ATOM 400 CG TRP A 31 -5.367 -6.663 5.170 1.00 0.00 C ATOM 401 CD1 TRP A 31 -4.833 -6.326 6.367 1.00 0.00 C ATOM 402 CD2 TRP A 31 -4.330 -6.383 4.183 1.00 0.00 C ATOM 403 NE1 TRP A 31 -3.529 -5.914 6.191 1.00 0.00 N ATOM 404 CE2 TRP A 31 -3.176 -5.902 4.864 1.00 0.00 C ATOM 405 CE3 TRP A 31 -4.258 -6.447 2.777 1.00 0.00 C ATOM 406 CZ2 TRP A 31 -2.014 -5.507 4.190 1.00 0.00 C ATOM 407 CZ3 TRP A 31 -3.126 -5.973 2.089 1.00 0.00 C ATOM 408 CH2 TRP A 31 -2.000 -5.508 2.788 1.00 0.00 C ATOM 0 H TRP A 31 -7.106 -9.504 3.380 1.00 0.00 H new ATOM 0 HA TRP A 31 -6.336 -8.860 6.145 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -7.041 -6.981 3.910 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -7.447 -6.578 5.567 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -5.349 -6.373 7.315 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -2.904 -5.651 6.953 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.083 -6.866 2.220 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -1.138 -5.205 4.744 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -3.123 -5.967 1.009 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.132 -5.155 2.251 1.00 0.00 H new ATOM 419 N HIS A 32 -8.636 -9.303 6.859 1.00 0.00 N ATOM 420 CA HIS A 32 -9.978 -9.591 7.345 1.00 0.00 C ATOM 421 C HIS A 32 -10.747 -8.268 7.318 1.00 0.00 C ATOM 422 O HIS A 32 -10.136 -7.209 7.470 1.00 0.00 O ATOM 423 CB HIS A 32 -9.935 -10.047 8.798 1.00 0.00 C ATOM 424 CG HIS A 32 -9.474 -11.445 9.109 1.00 0.00 C ATOM 425 ND1 HIS A 32 -8.730 -11.772 10.264 1.00 0.00 N ATOM 426 CD2 HIS A 32 -9.901 -12.571 8.461 1.00 0.00 C ATOM 427 CE1 HIS A 32 -8.806 -13.126 10.289 1.00 0.00 C ATOM 428 NE2 HIS A 32 -9.500 -13.622 9.247 1.00 0.00 N ATOM 0 H HIS A 32 -7.909 -9.382 7.570 1.00 0.00 H new ATOM 0 HA HIS A 32 -10.434 -10.368 6.731 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -9.287 -9.358 9.340 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -10.938 -9.932 9.209 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -10.441 -12.622 7.527 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.360 -13.738 11.059 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -9.694 -14.608 9.072 1.00 0.00 H new ATOM 436 N SER A 33 -12.072 -8.342 7.229 1.00 0.00 N ATOM 437 CA SER A 33 -12.973 -7.200 7.186 1.00 0.00 C ATOM 438 C SER A 33 -12.706 -6.194 8.318 1.00 0.00 C ATOM 439 O SER A 33 -12.454 -5.028 8.028 1.00 0.00 O ATOM 440 CB SER A 33 -14.439 -7.686 7.141 1.00 0.00 C ATOM 441 OG SER A 33 -14.563 -9.104 7.263 1.00 0.00 O ATOM 0 H SER A 33 -12.564 -9.234 7.183 1.00 0.00 H new ATOM 0 HA SER A 33 -12.779 -6.645 6.268 1.00 0.00 H new ATOM 0 HB2 SER A 33 -14.999 -7.208 7.945 1.00 0.00 H new ATOM 0 HB3 SER A 33 -14.893 -7.367 6.203 1.00 0.00 H new ATOM 0 HG SER A 33 -14.385 -9.524 6.396 1.00 0.00 H new ATOM 447 N GLU A 34 -12.682 -6.619 9.590 1.00 0.00 N ATOM 448 CA GLU A 34 -12.448 -5.679 10.697 1.00 0.00 C ATOM 449 C GLU A 34 -11.057 -5.048 10.680 1.00 0.00 C ATOM 450 O GLU A 34 -10.854 -3.917 11.131 1.00 0.00 O ATOM 451 CB GLU A 34 -12.750 -6.316 12.052 1.00 0.00 C ATOM 452 CG GLU A 34 -11.661 -7.220 12.646 1.00 0.00 C ATOM 453 CD GLU A 34 -11.292 -8.418 11.769 1.00 0.00 C ATOM 454 OE1 GLU A 34 -12.212 -9.103 11.278 1.00 0.00 O ATOM 455 OE2 GLU A 34 -10.075 -8.675 11.570 1.00 0.00 O ATOM 0 H GLU A 34 -12.819 -7.589 9.875 1.00 0.00 H new ATOM 0 HA GLU A 34 -13.152 -4.862 10.540 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.956 -5.518 12.765 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -13.664 -6.902 11.957 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -10.766 -6.624 12.822 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -11.997 -7.585 13.617 1.00 0.00 H new ATOM 462 N CYS A 35 -10.089 -5.797 10.164 1.00 0.00 N ATOM 463 CA CYS A 35 -8.707 -5.375 10.080 1.00 0.00 C ATOM 464 C CYS A 35 -8.401 -4.535 8.838 1.00 0.00 C ATOM 465 O CYS A 35 -7.241 -4.171 8.674 1.00 0.00 O ATOM 466 CB CYS A 35 -7.799 -6.587 10.284 1.00 0.00 C ATOM 467 SG CYS A 35 -7.401 -6.862 12.020 1.00 0.00 S ATOM 0 H CYS A 35 -10.252 -6.731 9.787 1.00 0.00 H new ATOM 0 HA CYS A 35 -8.497 -4.676 10.889 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -8.286 -7.475 9.881 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.877 -6.446 9.720 1.00 0.00 H new ATOM 0 HG CYS A 35 -8.275 -7.670 12.543 1.00 0.00 H new ATOM 472 N PHE A 36 -9.360 -4.251 7.954 1.00 0.00 N ATOM 473 CA PHE A 36 -9.108 -3.411 6.791 1.00 0.00 C ATOM 474 C PHE A 36 -9.634 -2.047 7.239 1.00 0.00 C ATOM 475 O PHE A 36 -10.845 -1.806 7.225 1.00 0.00 O ATOM 476 CB PHE A 36 -9.814 -4.006 5.575 1.00 0.00 C ATOM 477 CG PHE A 36 -9.403 -3.351 4.278 1.00 0.00 C ATOM 478 CD1 PHE A 36 -8.080 -3.486 3.822 1.00 0.00 C ATOM 479 CD2 PHE A 36 -10.332 -2.609 3.526 1.00 0.00 C ATOM 480 CE1 PHE A 36 -7.692 -2.884 2.616 1.00 0.00 C ATOM 481 CE2 PHE A 36 -9.943 -2.011 2.316 1.00 0.00 C ATOM 482 CZ PHE A 36 -8.625 -2.163 1.853 1.00 0.00 C ATOM 0 H PHE A 36 -10.318 -4.593 8.026 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.067 -3.332 6.477 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -9.598 -5.073 5.522 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -10.892 -3.905 5.702 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.364 -4.052 4.399 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -11.346 -2.499 3.880 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -6.672 -2.975 2.273 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -10.655 -1.436 1.743 1.00 0.00 H new ATOM 0 HZ PHE A 36 -8.330 -1.726 0.911 1.00 0.00 H new ATOM 492 N ASN A 37 -8.735 -1.146 7.650 1.00 0.00 N ATOM 493 CA ASN A 37 -9.132 0.158 8.162 1.00 0.00 C ATOM 494 C ASN A 37 -8.056 1.248 8.041 1.00 0.00 C ATOM 495 O ASN A 37 -6.918 0.953 7.693 1.00 0.00 O ATOM 496 CB ASN A 37 -9.506 -0.055 9.639 1.00 0.00 C ATOM 497 CG ASN A 37 -8.405 -0.682 10.489 1.00 0.00 C ATOM 498 OD1 ASN A 37 -7.360 -0.076 10.700 1.00 0.00 O ATOM 499 ND2 ASN A 37 -8.633 -1.867 11.030 1.00 0.00 N ATOM 0 H ASN A 37 -7.727 -1.302 7.636 1.00 0.00 H new ATOM 0 HA ASN A 37 -9.962 0.527 7.560 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -9.779 0.907 10.073 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -10.391 -0.690 9.688 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.933 -2.294 11.636 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -9.509 -2.354 10.841 1.00 0.00 H new ATOM 506 N CYS A 38 -8.420 2.521 8.308 1.00 0.00 N ATOM 507 CA CYS A 38 -7.480 3.655 8.247 1.00 0.00 C ATOM 508 C CYS A 38 -6.410 3.384 9.288 1.00 0.00 C ATOM 509 O CYS A 38 -6.761 3.506 10.455 1.00 0.00 O ATOM 510 CB CYS A 38 -8.112 5.040 8.612 1.00 0.00 C ATOM 511 SG CYS A 38 -6.952 6.388 8.269 1.00 0.00 S ATOM 0 H CYS A 38 -9.369 2.788 8.570 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.121 3.723 7.220 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -9.028 5.189 8.040 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.389 5.052 9.666 1.00 0.00 H new ATOM 0 HG CYS A 38 -7.503 7.524 8.579 1.00 0.00 H new ATOM 516 N GLY A 39 -5.144 3.178 8.943 1.00 0.00 N ATOM 517 CA GLY A 39 -4.141 2.918 9.976 1.00 0.00 C ATOM 518 C GLY A 39 -4.094 4.015 11.055 1.00 0.00 C ATOM 519 O GLY A 39 -3.848 3.742 12.223 1.00 0.00 O ATOM 0 H GLY A 39 -4.792 3.184 7.986 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.354 1.959 10.449 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.160 2.832 9.509 1.00 0.00 H new ATOM 523 N LYS A 40 -4.436 5.253 10.685 1.00 0.00 N ATOM 524 CA LYS A 40 -4.433 6.415 11.576 1.00 0.00 C ATOM 525 C LYS A 40 -5.591 6.484 12.564 1.00 0.00 C ATOM 526 O LYS A 40 -5.524 7.218 13.546 1.00 0.00 O ATOM 527 CB LYS A 40 -4.368 7.710 10.744 1.00 0.00 C ATOM 528 CG LYS A 40 -2.919 7.970 10.300 1.00 0.00 C ATOM 529 CD LYS A 40 -2.591 9.341 9.685 1.00 0.00 C ATOM 530 CE LYS A 40 -1.053 9.465 9.662 1.00 0.00 C ATOM 531 NZ LYS A 40 -0.555 10.736 9.101 1.00 0.00 N ATOM 0 H LYS A 40 -4.729 5.479 9.735 1.00 0.00 H new ATOM 0 HA LYS A 40 -3.543 6.301 12.195 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.016 7.626 9.872 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -4.734 8.551 11.333 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.273 7.829 11.167 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.649 7.204 9.573 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.000 9.420 8.678 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.035 10.144 10.273 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -0.676 9.358 10.679 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -0.642 8.639 9.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 0.485 10.741 9.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.883 10.834 8.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.916 11.530 9.667 1.00 0.00 H new ATOM 545 N CYS A 41 -6.712 5.818 12.288 1.00 0.00 N ATOM 546 CA CYS A 41 -7.866 5.852 13.173 1.00 0.00 C ATOM 547 C CYS A 41 -8.677 4.574 13.366 1.00 0.00 C ATOM 548 O CYS A 41 -9.555 4.561 14.225 1.00 0.00 O ATOM 549 CB CYS A 41 -8.792 6.933 12.658 1.00 0.00 C ATOM 550 SG CYS A 41 -9.945 6.393 11.383 1.00 0.00 S ATOM 0 H CYS A 41 -6.841 5.247 11.453 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.445 6.029 14.163 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -9.361 7.335 13.496 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -8.189 7.750 12.261 1.00 0.00 H new ATOM 0 HG CYS A 41 -10.689 7.395 11.018 1.00 0.00 H new ATOM 555 N SER A 42 -8.476 3.572 12.519 1.00 0.00 N ATOM 556 CA SER A 42 -9.153 2.280 12.574 1.00 0.00 C ATOM 557 C SER A 42 -10.583 2.258 11.988 1.00 0.00 C ATOM 558 O SER A 42 -11.303 1.274 12.146 1.00 0.00 O ATOM 559 CB SER A 42 -8.996 1.624 13.956 1.00 0.00 C ATOM 560 OG SER A 42 -7.663 1.778 14.449 1.00 0.00 O ATOM 0 H SER A 42 -7.813 3.638 11.747 1.00 0.00 H new ATOM 0 HA SER A 42 -8.629 1.632 11.871 1.00 0.00 H new ATOM 0 HB2 SER A 42 -9.701 2.072 14.657 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.243 0.564 13.889 1.00 0.00 H new ATOM 0 HG SER A 42 -7.589 1.354 15.330 1.00 0.00 H new ATOM 566 N VAL A 43 -11.010 3.306 11.263 1.00 0.00 N ATOM 567 CA VAL A 43 -12.338 3.307 10.636 1.00 0.00 C ATOM 568 C VAL A 43 -12.274 2.280 9.506 1.00 0.00 C ATOM 569 O VAL A 43 -11.296 2.296 8.746 1.00 0.00 O ATOM 570 CB VAL A 43 -12.764 4.689 10.094 1.00 0.00 C ATOM 571 CG1 VAL A 43 -12.074 5.132 8.792 1.00 0.00 C ATOM 572 CG2 VAL A 43 -14.270 4.785 9.845 1.00 0.00 C ATOM 0 H VAL A 43 -10.462 4.151 11.099 1.00 0.00 H new ATOM 0 HA VAL A 43 -13.092 3.057 11.382 1.00 0.00 H new ATOM 0 HB VAL A 43 -12.446 5.353 10.897 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -12.445 6.114 8.500 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -10.997 5.183 8.950 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -12.291 4.413 8.002 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -14.513 5.777 9.465 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -14.566 4.033 9.113 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -14.805 4.613 10.779 1.00 0.00 H new ATOM 582 N SER A 44 -13.298 1.446 9.367 1.00 0.00 N ATOM 583 CA SER A 44 -13.354 0.435 8.323 1.00 0.00 C ATOM 584 C SER A 44 -13.257 1.101 6.948 1.00 0.00 C ATOM 585 O SER A 44 -13.864 2.154 6.694 1.00 0.00 O ATOM 586 CB SER A 44 -14.646 -0.383 8.445 1.00 0.00 C ATOM 587 OG SER A 44 -14.802 -1.210 7.309 1.00 0.00 O ATOM 0 H SER A 44 -14.115 1.454 9.978 1.00 0.00 H new ATOM 0 HA SER A 44 -12.510 -0.245 8.438 1.00 0.00 H new ATOM 0 HB2 SER A 44 -14.617 -0.993 9.348 1.00 0.00 H new ATOM 0 HB3 SER A 44 -15.502 0.285 8.539 1.00 0.00 H new ATOM 0 HG SER A 44 -15.628 -1.731 7.394 1.00 0.00 H new ATOM 593 N LEU A 45 -12.482 0.473 6.068 1.00 0.00 N ATOM 594 CA LEU A 45 -12.252 0.891 4.689 1.00 0.00 C ATOM 595 C LEU A 45 -12.941 -0.081 3.722 1.00 0.00 C ATOM 596 O LEU A 45 -12.818 0.099 2.515 1.00 0.00 O ATOM 597 CB LEU A 45 -10.740 0.955 4.396 1.00 0.00 C ATOM 598 CG LEU A 45 -9.992 2.098 5.101 1.00 0.00 C ATOM 599 CD1 LEU A 45 -8.489 1.980 4.837 1.00 0.00 C ATOM 600 CD2 LEU A 45 -10.466 3.491 4.670 1.00 0.00 C ATOM 0 H LEU A 45 -11.975 -0.379 6.308 1.00 0.00 H new ATOM 0 HA LEU A 45 -12.676 1.885 4.548 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -10.287 0.008 4.690 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -10.597 1.056 3.320 1.00 0.00 H new ATOM 0 HG LEU A 45 -10.209 1.996 6.164 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -7.966 2.794 5.340 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.126 1.025 5.218 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -8.302 2.037 3.765 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -9.897 4.251 5.206 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -10.313 3.612 3.598 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -11.526 3.602 4.900 1.00 0.00 H new ATOM 612 N VAL A 46 -13.652 -1.092 4.229 1.00 0.00 N ATOM 613 CA VAL A 46 -14.346 -2.102 3.444 1.00 0.00 C ATOM 614 C VAL A 46 -15.374 -1.446 2.517 1.00 0.00 C ATOM 615 O VAL A 46 -16.406 -0.939 2.966 1.00 0.00 O ATOM 616 CB VAL A 46 -14.962 -3.154 4.390 1.00 0.00 C ATOM 617 CG1 VAL A 46 -15.697 -4.263 3.623 1.00 0.00 C ATOM 618 CG2 VAL A 46 -13.876 -3.819 5.255 1.00 0.00 C ATOM 0 H VAL A 46 -13.761 -1.230 5.234 1.00 0.00 H new ATOM 0 HA VAL A 46 -13.643 -2.624 2.795 1.00 0.00 H new ATOM 0 HB VAL A 46 -15.674 -2.617 5.016 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -16.114 -4.980 4.330 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -16.502 -3.825 3.033 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -14.997 -4.772 2.960 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -14.336 -4.556 5.913 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -13.148 -4.312 4.610 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -13.374 -3.060 5.855 1.00 0.00 H new ATOM 628 N GLY A 47 -15.089 -1.467 1.218 1.00 0.00 N ATOM 629 CA GLY A 47 -15.901 -0.929 0.142 1.00 0.00 C ATOM 630 C GLY A 47 -15.584 0.526 -0.187 1.00 0.00 C ATOM 631 O GLY A 47 -15.488 0.875 -1.365 1.00 0.00 O ATOM 0 H GLY A 47 -14.227 -1.889 0.871 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -15.755 -1.536 -0.752 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -16.953 -1.011 0.415 1.00 0.00 H new ATOM 635 N LYS A 48 -15.430 1.395 0.816 1.00 0.00 N ATOM 636 CA LYS A 48 -15.147 2.805 0.544 1.00 0.00 C ATOM 637 C LYS A 48 -13.788 2.993 -0.135 1.00 0.00 C ATOM 638 O LYS A 48 -12.904 2.139 -0.057 1.00 0.00 O ATOM 639 CB LYS A 48 -15.316 3.654 1.811 1.00 0.00 C ATOM 640 CG LYS A 48 -14.147 3.651 2.802 1.00 0.00 C ATOM 641 CD LYS A 48 -14.511 4.332 4.137 1.00 0.00 C ATOM 642 CE LYS A 48 -15.107 5.740 3.961 1.00 0.00 C ATOM 643 NZ LYS A 48 -15.558 6.349 5.232 1.00 0.00 N ATOM 0 H LYS A 48 -15.495 1.153 1.805 1.00 0.00 H new ATOM 0 HA LYS A 48 -15.884 3.167 -0.173 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -15.503 4.684 1.508 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -16.207 3.309 2.335 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -13.838 2.623 2.993 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -13.294 4.163 2.356 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -15.226 3.707 4.672 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -13.618 4.398 4.758 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -14.361 6.388 3.501 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -15.950 5.686 3.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -15.948 7.295 5.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -16.292 5.751 5.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -14.751 6.430 5.883 1.00 0.00 H new ATOM 657 N GLY A 49 -13.594 4.145 -0.773 1.00 0.00 N ATOM 658 CA GLY A 49 -12.345 4.459 -1.441 1.00 0.00 C ATOM 659 C GLY A 49 -11.259 4.647 -0.394 1.00 0.00 C ATOM 660 O GLY A 49 -11.437 5.461 0.525 1.00 0.00 O ATOM 0 H GLY A 49 -14.298 4.880 -0.838 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.072 3.657 -2.127 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -12.454 5.365 -2.037 1.00 0.00 H new ATOM 664 N PHE A 50 -10.175 3.884 -0.497 1.00 0.00 N ATOM 665 CA PHE A 50 -9.034 3.935 0.408 1.00 0.00 C ATOM 666 C PHE A 50 -7.829 4.527 -0.321 1.00 0.00 C ATOM 667 O PHE A 50 -7.844 4.670 -1.546 1.00 0.00 O ATOM 668 CB PHE A 50 -8.749 2.539 0.975 1.00 0.00 C ATOM 669 CG PHE A 50 -8.382 1.470 -0.037 1.00 0.00 C ATOM 670 CD1 PHE A 50 -7.054 1.368 -0.491 1.00 0.00 C ATOM 671 CD2 PHE A 50 -9.339 0.530 -0.468 1.00 0.00 C ATOM 672 CE1 PHE A 50 -6.685 0.345 -1.375 1.00 0.00 C ATOM 673 CE2 PHE A 50 -8.967 -0.495 -1.360 1.00 0.00 C ATOM 674 CZ PHE A 50 -7.640 -0.584 -1.820 1.00 0.00 C ATOM 0 H PHE A 50 -10.064 3.191 -1.237 1.00 0.00 H new ATOM 0 HA PHE A 50 -9.257 4.584 1.255 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -7.937 2.621 1.697 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -9.630 2.205 1.523 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -6.315 2.082 -0.157 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -10.357 0.595 -0.115 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -5.663 0.271 -1.715 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -9.702 -1.214 -1.691 1.00 0.00 H new ATOM 0 HZ PHE A 50 -7.357 -1.363 -2.512 1.00 0.00 H new ATOM 684 N LEU A 51 -6.793 4.908 0.426 1.00 0.00 N ATOM 685 CA LEU A 51 -5.577 5.491 -0.123 1.00 0.00 C ATOM 686 C LEU A 51 -4.400 4.651 0.333 1.00 0.00 C ATOM 687 O LEU A 51 -4.421 4.121 1.442 1.00 0.00 O ATOM 688 CB LEU A 51 -5.402 6.959 0.298 1.00 0.00 C ATOM 689 CG LEU A 51 -6.330 7.912 -0.480 1.00 0.00 C ATOM 690 CD1 LEU A 51 -7.750 7.955 0.091 1.00 0.00 C ATOM 691 CD2 LEU A 51 -5.786 9.342 -0.488 1.00 0.00 C ATOM 0 H LEU A 51 -6.778 4.818 1.442 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.640 5.490 -1.211 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.602 7.054 1.365 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -4.366 7.258 0.140 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.365 7.512 -1.493 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -8.358 8.642 -0.497 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.188 6.958 0.051 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -7.716 8.295 1.126 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -6.466 9.987 -1.045 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.700 9.704 0.536 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -4.804 9.355 -0.961 1.00 0.00 H new ATOM 703 N THR A 52 -3.372 4.573 -0.505 1.00 0.00 N ATOM 704 CA THR A 52 -2.159 3.812 -0.265 1.00 0.00 C ATOM 705 C THR A 52 -0.970 4.734 -0.543 1.00 0.00 C ATOM 706 O THR A 52 -0.687 5.062 -1.695 1.00 0.00 O ATOM 707 CB THR A 52 -2.199 2.496 -1.080 1.00 0.00 C ATOM 708 OG1 THR A 52 -0.921 1.900 -1.170 1.00 0.00 O ATOM 709 CG2 THR A 52 -2.754 2.617 -2.507 1.00 0.00 C ATOM 0 H THR A 52 -3.364 5.057 -1.403 1.00 0.00 H new ATOM 0 HA THR A 52 -2.059 3.484 0.770 1.00 0.00 H new ATOM 0 HB THR A 52 -2.893 1.878 -0.511 1.00 0.00 H new ATOM 0 HG1 THR A 52 -0.982 1.071 -1.689 1.00 0.00 H new ATOM 0 HG21 THR A 52 -2.737 1.639 -2.988 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.779 2.985 -2.469 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.140 3.313 -3.078 1.00 0.00 H new ATOM 717 N GLN A 53 -0.336 5.220 0.524 1.00 0.00 N ATOM 718 CA GLN A 53 0.824 6.104 0.531 1.00 0.00 C ATOM 719 C GLN A 53 1.700 5.659 1.702 1.00 0.00 C ATOM 720 O GLN A 53 1.204 5.009 2.621 1.00 0.00 O ATOM 721 CB GLN A 53 0.371 7.572 0.646 1.00 0.00 C ATOM 722 CG GLN A 53 1.510 8.612 0.544 1.00 0.00 C ATOM 723 CD GLN A 53 0.985 10.048 0.391 1.00 0.00 C ATOM 724 OE1 GLN A 53 -0.181 10.267 0.070 1.00 0.00 O ATOM 725 NE2 GLN A 53 1.809 11.065 0.578 1.00 0.00 N ATOM 0 H GLN A 53 -0.642 4.989 1.469 1.00 0.00 H new ATOM 0 HA GLN A 53 1.396 6.042 -0.395 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -0.358 7.775 -0.138 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -0.140 7.706 1.599 1.00 0.00 H new ATOM 0 HG2 GLN A 53 2.135 8.550 1.435 1.00 0.00 H new ATOM 0 HG3 GLN A 53 2.145 8.368 -0.308 1.00 0.00 H new ATOM 0 HE21 GLN A 53 2.779 10.894 0.845 1.00 0.00 H new ATOM 0 HE22 GLN A 53 1.475 12.021 0.456 1.00 0.00 H new ATOM 734 N ASN A 54 3.006 5.945 1.676 1.00 0.00 N ATOM 735 CA ASN A 54 3.935 5.589 2.757 1.00 0.00 C ATOM 736 C ASN A 54 3.992 4.089 3.074 1.00 0.00 C ATOM 737 O ASN A 54 4.489 3.720 4.134 1.00 0.00 O ATOM 738 CB ASN A 54 3.622 6.442 4.020 1.00 0.00 C ATOM 739 CG ASN A 54 4.272 7.807 3.967 1.00 0.00 C ATOM 740 OD1 ASN A 54 3.618 8.844 3.924 1.00 0.00 O ATOM 741 ND2 ASN A 54 5.589 7.816 3.947 1.00 0.00 N ATOM 0 H ASN A 54 3.452 6.433 0.900 1.00 0.00 H new ATOM 0 HA ASN A 54 4.938 5.825 2.401 1.00 0.00 H new ATOM 0 HB2 ASN A 54 2.543 6.560 4.118 1.00 0.00 H new ATOM 0 HB3 ASN A 54 3.967 5.912 4.908 1.00 0.00 H new ATOM 0 HD21 ASN A 54 6.092 8.702 3.895 1.00 0.00 H new ATOM 0 HD22 ASN A 54 6.106 6.937 3.984 1.00 0.00 H new ATOM 748 N LYS A 55 3.595 3.218 2.136 1.00 0.00 N ATOM 749 CA LYS A 55 3.548 1.750 2.306 1.00 0.00 C ATOM 750 C LYS A 55 2.546 1.388 3.414 1.00 0.00 C ATOM 751 O LYS A 55 2.633 0.314 4.009 1.00 0.00 O ATOM 752 CB LYS A 55 4.944 1.108 2.533 1.00 0.00 C ATOM 753 CG LYS A 55 5.872 1.144 1.309 1.00 0.00 C ATOM 754 CD LYS A 55 5.905 -0.183 0.526 1.00 0.00 C ATOM 755 CE LYS A 55 4.631 -0.403 -0.298 1.00 0.00 C ATOM 756 NZ LYS A 55 4.556 -1.764 -0.864 1.00 0.00 N ATOM 0 H LYS A 55 3.288 3.518 1.211 1.00 0.00 H new ATOM 0 HA LYS A 55 3.200 1.320 1.367 1.00 0.00 H new ATOM 0 HB2 LYS A 55 5.435 1.621 3.360 1.00 0.00 H new ATOM 0 HB3 LYS A 55 4.807 0.071 2.838 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.550 1.943 0.641 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.882 1.390 1.636 1.00 0.00 H new ATOM 0 HD2 LYS A 55 6.770 -0.190 -0.137 1.00 0.00 H new ATOM 0 HD3 LYS A 55 6.032 -1.011 1.223 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.759 -0.226 0.332 1.00 0.00 H new ATOM 0 HE3 LYS A 55 4.594 0.327 -1.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.561 -2.015 -1.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 5.079 -1.796 -1.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 4.975 -2.442 -0.196 1.00 0.00 H new ATOM 770 N GLU A 56 1.596 2.276 3.682 1.00 0.00 N ATOM 771 CA GLU A 56 0.542 2.169 4.676 1.00 0.00 C ATOM 772 C GLU A 56 -0.796 2.415 3.963 1.00 0.00 C ATOM 773 O GLU A 56 -0.810 2.577 2.734 1.00 0.00 O ATOM 774 CB GLU A 56 0.841 3.172 5.804 1.00 0.00 C ATOM 775 CG GLU A 56 2.085 2.796 6.635 1.00 0.00 C ATOM 776 CD GLU A 56 1.869 1.637 7.618 1.00 0.00 C ATOM 777 OE1 GLU A 56 0.958 0.799 7.428 1.00 0.00 O ATOM 778 OE2 GLU A 56 2.597 1.556 8.635 1.00 0.00 O ATOM 0 H GLU A 56 1.541 3.156 3.169 1.00 0.00 H new ATOM 0 HA GLU A 56 0.488 1.183 5.138 1.00 0.00 H new ATOM 0 HB2 GLU A 56 0.986 4.162 5.372 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.024 3.235 6.464 1.00 0.00 H new ATOM 0 HG2 GLU A 56 2.894 2.532 5.954 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.412 3.673 7.194 1.00 0.00 H new ATOM 785 N ILE A 57 -1.920 2.390 4.688 1.00 0.00 N ATOM 786 CA ILE A 57 -3.257 2.592 4.129 1.00 0.00 C ATOM 787 C ILE A 57 -4.016 3.632 4.958 1.00 0.00 C ATOM 788 O ILE A 57 -4.037 3.596 6.195 1.00 0.00 O ATOM 789 CB ILE A 57 -4.004 1.249 3.953 1.00 0.00 C ATOM 790 CG1 ILE A 57 -4.069 0.440 5.273 1.00 0.00 C ATOM 791 CG2 ILE A 57 -3.333 0.462 2.809 1.00 0.00 C ATOM 792 CD1 ILE A 57 -4.920 -0.834 5.218 1.00 0.00 C ATOM 0 H ILE A 57 -1.924 2.226 5.695 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.176 2.999 3.121 1.00 0.00 H new ATOM 0 HB ILE A 57 -5.043 1.444 3.688 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -3.054 0.167 5.563 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -4.462 1.087 6.057 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -3.848 -0.489 2.671 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -3.388 1.042 1.887 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -2.288 0.276 3.059 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -4.901 -1.327 6.190 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -5.948 -0.574 4.963 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -4.518 -1.508 4.462 1.00 0.00 H new ATOM 804 N PHE A 58 -4.676 4.579 4.283 1.00 0.00 N ATOM 805 CA PHE A 58 -5.405 5.650 4.945 1.00 0.00 C ATOM 806 C PHE A 58 -6.797 5.903 4.374 1.00 0.00 C ATOM 807 O PHE A 58 -7.167 5.458 3.290 1.00 0.00 O ATOM 808 CB PHE A 58 -4.583 6.953 4.853 1.00 0.00 C ATOM 809 CG PHE A 58 -3.128 6.852 5.282 1.00 0.00 C ATOM 810 CD1 PHE A 58 -2.796 6.442 6.590 1.00 0.00 C ATOM 811 CD2 PHE A 58 -2.100 7.151 4.365 1.00 0.00 C ATOM 812 CE1 PHE A 58 -1.449 6.313 6.971 1.00 0.00 C ATOM 813 CE2 PHE A 58 -0.754 7.024 4.750 1.00 0.00 C ATOM 814 CZ PHE A 58 -0.428 6.600 6.049 1.00 0.00 C ATOM 0 H PHE A 58 -4.716 4.619 3.265 1.00 0.00 H new ATOM 0 HA PHE A 58 -5.546 5.332 5.978 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.614 7.307 3.823 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -5.070 7.711 5.466 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.579 6.226 7.301 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -2.347 7.478 3.366 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -1.199 5.993 7.972 1.00 0.00 H new ATOM 0 HE2 PHE A 58 0.032 7.253 4.045 1.00 0.00 H new ATOM 0 HZ PHE A 58 0.607 6.495 6.339 1.00 0.00 H new ATOM 824 N CYS A 59 -7.596 6.602 5.185 1.00 0.00 N ATOM 825 CA CYS A 59 -8.951 7.011 4.828 1.00 0.00 C ATOM 826 C CYS A 59 -8.788 8.271 3.969 1.00 0.00 C ATOM 827 O CYS A 59 -7.794 8.974 4.153 1.00 0.00 O ATOM 828 CB CYS A 59 -9.810 7.383 6.070 1.00 0.00 C ATOM 829 SG CYS A 59 -9.747 9.118 6.550 1.00 0.00 S ATOM 0 H CYS A 59 -7.314 6.902 6.118 1.00 0.00 H new ATOM 0 HA CYS A 59 -9.458 6.190 4.320 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -10.847 7.115 5.869 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -9.482 6.776 6.914 1.00 0.00 H new ATOM 0 HG CYS A 59 -10.501 9.308 7.592 1.00 0.00 H new ATOM 834 N GLN A 60 -9.800 8.661 3.195 1.00 0.00 N ATOM 835 CA GLN A 60 -9.745 9.867 2.365 1.00 0.00 C ATOM 836 C GLN A 60 -9.377 11.101 3.206 1.00 0.00 C ATOM 837 O GLN A 60 -8.336 11.708 2.977 1.00 0.00 O ATOM 838 CB GLN A 60 -11.073 10.040 1.620 1.00 0.00 C ATOM 839 CG GLN A 60 -11.257 9.006 0.496 1.00 0.00 C ATOM 840 CD GLN A 60 -12.702 8.933 0.000 1.00 0.00 C ATOM 841 OE1 GLN A 60 -13.414 9.936 -0.015 1.00 0.00 O ATOM 842 NE2 GLN A 60 -13.168 7.743 -0.341 1.00 0.00 N ATOM 0 H GLN A 60 -10.681 8.152 3.125 1.00 0.00 H new ATOM 0 HA GLN A 60 -8.956 9.758 1.621 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -11.897 9.953 2.328 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -11.121 11.044 1.197 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -10.602 9.260 -0.338 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -10.949 8.024 0.856 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -12.554 6.929 -0.319 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -14.142 7.639 -0.626 1.00 0.00 H new ATOM 851 N LYS A 61 -10.113 11.397 4.282 1.00 0.00 N ATOM 852 CA LYS A 61 -9.856 12.560 5.152 1.00 0.00 C ATOM 853 C LYS A 61 -8.440 12.613 5.745 1.00 0.00 C ATOM 854 O LYS A 61 -7.970 13.684 6.125 1.00 0.00 O ATOM 855 CB LYS A 61 -10.881 12.582 6.302 1.00 0.00 C ATOM 856 CG LYS A 61 -12.351 12.658 5.875 1.00 0.00 C ATOM 857 CD LYS A 61 -12.782 14.050 5.389 1.00 0.00 C ATOM 858 CE LYS A 61 -12.788 15.130 6.480 1.00 0.00 C ATOM 859 NZ LYS A 61 -13.092 16.460 5.913 1.00 0.00 N ATOM 0 H LYS A 61 -10.911 10.835 4.580 1.00 0.00 H new ATOM 0 HA LYS A 61 -9.953 13.435 4.510 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -10.742 11.685 6.906 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -10.663 13.436 6.944 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -12.527 11.935 5.079 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -12.980 12.366 6.716 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -12.114 14.364 4.587 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -13.782 13.978 4.961 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -13.527 14.878 7.241 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -11.817 15.156 6.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -13.089 17.170 6.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -12.372 16.708 5.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -14.029 16.439 5.462 1.00 0.00 H new ATOM 873 N CYS A 62 -7.799 11.456 5.926 1.00 0.00 N ATOM 874 CA CYS A 62 -6.445 11.331 6.474 1.00 0.00 C ATOM 875 C CYS A 62 -5.363 11.186 5.393 1.00 0.00 C ATOM 876 O CYS A 62 -4.192 11.370 5.705 1.00 0.00 O ATOM 877 CB CYS A 62 -6.372 10.204 7.531 1.00 0.00 C ATOM 878 SG CYS A 62 -6.837 10.828 9.151 1.00 0.00 S ATOM 0 H CYS A 62 -8.218 10.556 5.690 1.00 0.00 H new ATOM 0 HA CYS A 62 -6.225 12.273 6.977 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -7.034 9.387 7.246 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -5.361 9.797 7.568 1.00 0.00 H new ATOM 0 HG CYS A 62 -6.771 9.865 10.022 1.00 0.00 H new ATOM 883 N GLY A 63 -5.719 10.817 4.162 1.00 0.00 N ATOM 884 CA GLY A 63 -4.785 10.654 3.057 1.00 0.00 C ATOM 885 C GLY A 63 -4.774 11.852 2.109 1.00 0.00 C ATOM 886 O GLY A 63 -3.769 12.063 1.431 1.00 0.00 O ATOM 0 H GLY A 63 -6.686 10.620 3.904 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -3.782 10.502 3.455 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -5.045 9.756 2.497 1.00 0.00 H new ATOM 890 N SER A 64 -5.861 12.626 2.067 1.00 0.00 N ATOM 891 CA SER A 64 -6.033 13.804 1.238 1.00 0.00 C ATOM 892 C SER A 64 -4.922 14.796 1.567 1.00 0.00 C ATOM 893 O SER A 64 -4.800 15.242 2.713 1.00 0.00 O ATOM 894 CB SER A 64 -7.433 14.395 1.485 1.00 0.00 C ATOM 895 OG SER A 64 -7.737 15.472 0.620 1.00 0.00 O ATOM 0 H SER A 64 -6.681 12.432 2.642 1.00 0.00 H new ATOM 0 HA SER A 64 -5.963 13.556 0.179 1.00 0.00 H new ATOM 0 HB2 SER A 64 -8.180 13.612 1.358 1.00 0.00 H new ATOM 0 HB3 SER A 64 -7.501 14.735 2.518 1.00 0.00 H new ATOM 0 HG SER A 64 -8.636 15.807 0.819 1.00 0.00 H new