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 53 GLN : amide:sc= 0.97 K(o=2.2,f=-3!) USER MOD Set 1.2: A 54 ASN : amide:sc= 1.2 K(o=2.2,f=-0.17) USER MOD Set 2.1: A 11 CYS SG : rot 180:sc= -1.52 USER MOD Set 2.2: A 32 HIS : no HD1:sc= -0.617 K(o=-2.1,f=-3.3) USER MOD Set 3.1: A 8 CYS SG : rot -154:sc= 0.00333 USER MOD Set 3.2: A 35 CYS SG : rot 93:sc= 0.0361 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -155:sc= -0.0258 (180deg=-0.702) 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 44:sc= 0.113 USER MOD Single : A 27 GLN : amide:sc= -0.75 K(o=-0.75,f=-1.8!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.126 K(o=-0.13,f=-1.8) USER MOD Single : A 33 SER OG : rot 170:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.177 X(o=-0.18,f=-0.35) USER MOD Single : A 38 CYS SG : rot 180:sc= 0.723 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 CYS SG : rot 180:sc= -2.77! USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0.0245 USER MOD Single : A 48 LYS NZ :NH3+ 171:sc=-0.00745 (180deg=-0.0948) USER MOD Single : A 52 THR OG1 : rot 30:sc= 0.328 USER MOD Single : A 55 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000576) USER MOD Single : A 59 CYS SG : rot 180:sc= -0.209 USER MOD Single : A 60 GLN : amide:sc= 0.785 K(o=0.79,f=-1.8!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 CYS SG : rot 170:sc= 0 USER MOD Single : A 64 SER OG : rot 63:sc= 0.0712 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -2.012 -15.896 7.729 1.00 0.00 N ATOM 60 CA GLY A 7 -3.281 -15.316 8.117 1.00 0.00 C ATOM 61 C GLY A 7 -3.353 -13.805 8.041 1.00 0.00 C ATOM 62 O GLY A 7 -2.491 -13.154 7.451 1.00 0.00 O ATOM 0 HA2 GLY A 7 -4.062 -15.733 7.481 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.505 -15.623 9.139 1.00 0.00 H new ATOM 66 N CYS A 8 -4.425 -13.275 8.645 1.00 0.00 N ATOM 67 CA CYS A 8 -4.726 -11.844 8.697 1.00 0.00 C ATOM 68 C CYS A 8 -3.481 -11.121 9.183 1.00 0.00 C ATOM 69 O CYS A 8 -3.118 -11.329 10.330 1.00 0.00 O ATOM 70 CB CYS A 8 -5.909 -11.545 9.659 1.00 0.00 C ATOM 71 SG CYS A 8 -6.558 -9.864 9.466 1.00 0.00 S ATOM 0 H CYS A 8 -5.122 -13.847 9.122 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.016 -11.503 7.703 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.710 -12.262 9.478 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.580 -11.687 10.688 1.00 0.00 H new ATOM 0 HG CYS A 8 -7.119 -9.485 10.576 1.00 0.00 H new ATOM 76 N VAL A 9 -2.859 -10.240 8.411 1.00 0.00 N ATOM 77 CA VAL A 9 -1.652 -9.536 8.852 1.00 0.00 C ATOM 78 C VAL A 9 -1.900 -8.806 10.193 1.00 0.00 C ATOM 79 O VAL A 9 -0.990 -8.683 11.014 1.00 0.00 O ATOM 80 CB VAL A 9 -1.191 -8.621 7.698 1.00 0.00 C ATOM 81 CG1 VAL A 9 0.003 -7.739 8.031 1.00 0.00 C ATOM 82 CG2 VAL A 9 -0.782 -9.448 6.466 1.00 0.00 C ATOM 0 H VAL A 9 -3.169 -9.992 7.471 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.839 -10.229 9.068 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.057 -7.987 7.507 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.259 -7.130 7.164 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.247 -7.089 8.870 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.854 -8.365 8.298 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -0.462 -8.778 5.668 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.038 -10.115 6.731 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -1.633 -10.038 6.125 1.00 0.00 H new ATOM 92 N ALA A 10 -3.153 -8.421 10.468 1.00 0.00 N ATOM 93 CA ALA A 10 -3.607 -7.716 11.666 1.00 0.00 C ATOM 94 C ALA A 10 -4.023 -8.624 12.845 1.00 0.00 C ATOM 95 O ALA A 10 -4.442 -8.099 13.876 1.00 0.00 O ATOM 96 CB ALA A 10 -4.772 -6.802 11.261 1.00 0.00 C ATOM 0 H ALA A 10 -3.919 -8.606 9.820 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.755 -7.153 12.046 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.132 -6.262 12.137 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.431 -6.089 10.510 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.581 -7.405 10.848 1.00 0.00 H new ATOM 102 N CYS A 11 -4.026 -9.960 12.707 1.00 0.00 N ATOM 103 CA CYS A 11 -4.416 -10.852 13.818 1.00 0.00 C ATOM 104 C CYS A 11 -3.766 -12.256 13.764 1.00 0.00 C ATOM 105 O CYS A 11 -3.924 -13.063 14.676 1.00 0.00 O ATOM 106 CB CYS A 11 -5.959 -11.015 13.851 1.00 0.00 C ATOM 107 SG CYS A 11 -6.627 -12.404 12.905 1.00 0.00 S ATOM 0 H CYS A 11 -3.766 -10.445 11.848 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.049 -10.369 14.724 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.271 -11.124 14.890 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.410 -10.096 13.478 1.00 0.00 H new ATOM 0 HG CYS A 11 -7.922 -12.425 13.020 1.00 0.00 H new ATOM 112 N SER A 12 -3.116 -12.589 12.657 1.00 0.00 N ATOM 113 CA SER A 12 -2.433 -13.821 12.297 1.00 0.00 C ATOM 114 C SER A 12 -3.314 -15.091 12.270 1.00 0.00 C ATOM 115 O SER A 12 -2.773 -16.193 12.159 1.00 0.00 O ATOM 116 CB SER A 12 -1.183 -14.001 13.162 1.00 0.00 C ATOM 117 OG SER A 12 -0.351 -12.847 13.133 1.00 0.00 O ATOM 0 H SER A 12 -3.048 -11.914 11.895 1.00 0.00 H new ATOM 0 HA SER A 12 -2.140 -13.701 11.254 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.479 -14.210 14.190 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.619 -14.865 12.811 1.00 0.00 H new ATOM 0 HG SER A 12 0.436 -12.997 13.697 1.00 0.00 H new ATOM 123 N LYS A 13 -4.653 -15.005 12.361 1.00 0.00 N ATOM 124 CA LYS A 13 -5.467 -16.226 12.344 1.00 0.00 C ATOM 125 C LYS A 13 -5.587 -16.823 10.951 1.00 0.00 C ATOM 126 O LYS A 13 -5.598 -16.056 9.981 1.00 0.00 O ATOM 127 CB LYS A 13 -6.885 -16.035 12.894 1.00 0.00 C ATOM 128 CG LYS A 13 -6.876 -16.256 14.412 1.00 0.00 C ATOM 129 CD LYS A 13 -8.270 -16.485 14.993 1.00 0.00 C ATOM 130 CE LYS A 13 -8.789 -17.920 14.862 1.00 0.00 C ATOM 131 NZ LYS A 13 -9.433 -18.259 13.578 1.00 0.00 N ATOM 0 H LYS A 13 -5.177 -14.134 12.444 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.925 -16.906 13.002 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.244 -15.032 12.663 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.570 -16.736 12.417 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.247 -17.115 14.644 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.425 -15.390 14.896 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.259 -16.212 16.048 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.970 -15.813 14.497 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.954 -18.603 15.019 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.505 -18.101 15.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.097 -19.047 13.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.950 -17.431 13.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.707 -18.539 12.889 1.00 0.00 H new ATOM 145 N PRO A 14 -5.765 -18.155 10.873 1.00 0.00 N ATOM 146 CA PRO A 14 -5.908 -18.855 9.614 1.00 0.00 C ATOM 147 C PRO A 14 -7.215 -18.435 8.959 1.00 0.00 C ATOM 148 O PRO A 14 -8.240 -18.277 9.628 1.00 0.00 O ATOM 149 CB PRO A 14 -5.870 -20.351 9.926 1.00 0.00 C ATOM 150 CG PRO A 14 -6.069 -20.463 11.435 1.00 0.00 C ATOM 151 CD PRO A 14 -5.780 -19.080 11.999 1.00 0.00 C ATOM 0 HA PRO A 14 -5.107 -18.617 8.914 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.654 -20.883 9.387 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.920 -20.790 9.623 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.086 -20.777 11.672 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.398 -21.207 11.863 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.541 -18.792 12.724 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.823 -19.068 12.520 1.00 0.00 H new ATOM 159 N ILE A 15 -7.152 -18.251 7.647 1.00 0.00 N ATOM 160 CA ILE A 15 -8.232 -17.843 6.757 1.00 0.00 C ATOM 161 C ILE A 15 -8.467 -18.959 5.723 1.00 0.00 C ATOM 162 O ILE A 15 -7.542 -19.717 5.406 1.00 0.00 O ATOM 163 CB ILE A 15 -7.893 -16.509 6.045 1.00 0.00 C ATOM 164 CG1 ILE A 15 -7.036 -15.503 6.851 1.00 0.00 C ATOM 165 CG2 ILE A 15 -9.199 -15.804 5.615 1.00 0.00 C ATOM 166 CD1 ILE A 15 -6.280 -14.577 5.905 1.00 0.00 C ATOM 0 H ILE A 15 -6.279 -18.394 7.139 1.00 0.00 H new ATOM 0 HA ILE A 15 -9.138 -17.681 7.341 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.276 -16.806 5.197 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -7.675 -14.917 7.511 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.331 -16.041 7.485 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -8.958 -14.866 5.115 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -9.752 -16.448 4.932 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.809 -15.600 6.495 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.681 -13.875 6.485 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.626 -15.167 5.263 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.991 -14.026 5.290 1.00 0.00 H new ATOM 178 N SER A 16 -9.662 -19.025 5.138 1.00 0.00 N ATOM 179 CA SER A 16 -10.027 -20.006 4.116 1.00 0.00 C ATOM 180 C SER A 16 -9.904 -19.406 2.699 1.00 0.00 C ATOM 181 O SER A 16 -9.988 -20.140 1.710 1.00 0.00 O ATOM 182 CB SER A 16 -11.451 -20.507 4.376 1.00 0.00 C ATOM 183 OG SER A 16 -11.654 -20.785 5.748 1.00 0.00 O ATOM 0 H SER A 16 -10.421 -18.383 5.366 1.00 0.00 H new ATOM 0 HA SER A 16 -9.337 -20.848 4.173 1.00 0.00 H new ATOM 0 HB2 SER A 16 -12.169 -19.757 4.044 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.635 -21.407 3.789 1.00 0.00 H new ATOM 0 HG SER A 16 -12.571 -21.101 5.885 1.00 0.00 H new ATOM 246 N LYS A 22 -14.614 -13.961 4.266 1.00 0.00 N ATOM 247 CA LYS A 22 -14.936 -12.548 4.092 1.00 0.00 C ATOM 248 C LYS A 22 -13.626 -11.781 4.273 1.00 0.00 C ATOM 249 O LYS A 22 -13.320 -11.292 5.366 1.00 0.00 O ATOM 250 CB LYS A 22 -16.074 -12.130 5.050 1.00 0.00 C ATOM 251 CG LYS A 22 -17.213 -11.375 4.351 1.00 0.00 C ATOM 252 CD LYS A 22 -16.831 -9.995 3.794 1.00 0.00 C ATOM 253 CE LYS A 22 -18.076 -9.374 3.150 1.00 0.00 C ATOM 254 NZ LYS A 22 -17.864 -8.015 2.619 1.00 0.00 N ATOM 0 HA LYS A 22 -15.330 -12.322 3.101 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -16.480 -13.020 5.531 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -15.662 -11.501 5.839 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -17.588 -11.990 3.532 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -18.034 -11.251 5.058 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -16.457 -9.354 4.592 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -16.031 -10.090 3.060 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -18.414 -10.020 2.340 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -18.877 -9.343 3.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -18.749 -7.664 2.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -17.571 -7.383 3.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -17.122 -8.039 1.890 1.00 0.00 H new ATOM 268 N PHE A 23 -12.812 -11.711 3.221 1.00 0.00 N ATOM 269 CA PHE A 23 -11.526 -11.026 3.243 1.00 0.00 C ATOM 270 C PHE A 23 -11.384 -10.086 2.048 1.00 0.00 C ATOM 271 O PHE A 23 -12.145 -10.166 1.082 1.00 0.00 O ATOM 272 CB PHE A 23 -10.370 -12.037 3.341 1.00 0.00 C ATOM 273 CG PHE A 23 -9.932 -12.640 2.018 1.00 0.00 C ATOM 274 CD1 PHE A 23 -10.723 -13.611 1.377 1.00 0.00 C ATOM 275 CD2 PHE A 23 -8.748 -12.197 1.400 1.00 0.00 C ATOM 276 CE1 PHE A 23 -10.337 -14.135 0.133 1.00 0.00 C ATOM 277 CE2 PHE A 23 -8.337 -12.756 0.179 1.00 0.00 C ATOM 278 CZ PHE A 23 -9.130 -13.726 -0.456 1.00 0.00 C ATOM 0 H PHE A 23 -13.032 -12.134 2.320 1.00 0.00 H new ATOM 0 HA PHE A 23 -11.479 -10.403 4.136 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -9.513 -11.543 3.800 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -10.669 -12.844 4.010 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -11.633 -13.956 1.845 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -8.154 -11.425 1.866 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -10.968 -14.852 -0.371 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.409 -12.439 -0.273 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.812 -14.156 -1.394 1.00 0.00 H new ATOM 288 N ILE A 24 -10.405 -9.195 2.151 1.00 0.00 N ATOM 289 CA ILE A 24 -10.010 -8.170 1.212 1.00 0.00 C ATOM 290 C ILE A 24 -8.591 -8.527 0.774 1.00 0.00 C ATOM 291 O ILE A 24 -7.690 -8.644 1.610 1.00 0.00 O ATOM 292 CB ILE A 24 -10.074 -6.780 1.892 1.00 0.00 C ATOM 293 CG1 ILE A 24 -11.443 -6.454 2.544 1.00 0.00 C ATOM 294 CG2 ILE A 24 -9.663 -5.673 0.909 1.00 0.00 C ATOM 295 CD1 ILE A 24 -12.666 -6.540 1.620 1.00 0.00 C ATOM 0 H ILE A 24 -9.813 -9.177 2.981 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.672 -8.121 0.348 1.00 0.00 H new ATOM 0 HB ILE A 24 -9.358 -6.821 2.713 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -11.596 -7.136 3.381 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -11.395 -5.447 2.958 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -9.715 -4.705 1.408 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -8.643 -5.850 0.567 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -10.338 -5.677 0.053 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -13.566 -6.292 2.183 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -12.549 -5.837 0.795 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -12.753 -7.552 1.225 1.00 0.00 H new ATOM 307 N CYS A 25 -8.423 -8.777 -0.520 1.00 0.00 N ATOM 308 CA CYS A 25 -7.160 -9.110 -1.154 1.00 0.00 C ATOM 309 C CYS A 25 -6.546 -7.777 -1.587 1.00 0.00 C ATOM 310 O CYS A 25 -7.021 -7.197 -2.566 1.00 0.00 O ATOM 311 CB CYS A 25 -7.413 -10.043 -2.354 1.00 0.00 C ATOM 312 SG CYS A 25 -8.870 -9.538 -3.327 1.00 0.00 S ATOM 0 H CYS A 25 -9.199 -8.751 -1.181 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.482 -9.640 -0.485 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.533 -10.050 -2.998 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.554 -11.063 -1.995 1.00 0.00 H new ATOM 0 HG CYS A 25 -8.855 -8.249 -3.494 1.00 0.00 H new ATOM 318 N PHE A 26 -5.554 -7.250 -0.870 1.00 0.00 N ATOM 319 CA PHE A 26 -4.936 -5.976 -1.230 1.00 0.00 C ATOM 320 C PHE A 26 -3.421 -6.068 -1.130 1.00 0.00 C ATOM 321 O PHE A 26 -2.889 -6.424 -0.076 1.00 0.00 O ATOM 322 CB PHE A 26 -5.488 -4.830 -0.369 1.00 0.00 C ATOM 323 CG PHE A 26 -4.806 -3.509 -0.673 1.00 0.00 C ATOM 324 CD1 PHE A 26 -5.026 -2.866 -1.906 1.00 0.00 C ATOM 325 CD2 PHE A 26 -3.881 -2.963 0.238 1.00 0.00 C ATOM 326 CE1 PHE A 26 -4.316 -1.695 -2.229 1.00 0.00 C ATOM 327 CE2 PHE A 26 -3.167 -1.800 -0.088 1.00 0.00 C ATOM 328 CZ PHE A 26 -3.378 -1.169 -1.324 1.00 0.00 C ATOM 0 H PHE A 26 -5.161 -7.687 -0.036 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.190 -5.755 -2.267 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.560 -4.732 -0.540 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.355 -5.072 0.685 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -5.741 -3.273 -2.606 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -3.720 -3.442 1.193 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.492 -1.200 -3.173 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.455 -1.390 0.613 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.820 -0.280 -1.579 1.00 0.00 H new ATOM 338 N GLN A 27 -2.726 -5.691 -2.211 1.00 0.00 N ATOM 339 CA GLN A 27 -1.268 -5.717 -2.305 1.00 0.00 C ATOM 340 C GLN A 27 -0.757 -7.097 -1.863 1.00 0.00 C ATOM 341 O GLN A 27 0.166 -7.221 -1.061 1.00 0.00 O ATOM 342 CB GLN A 27 -0.694 -4.514 -1.533 1.00 0.00 C ATOM 343 CG GLN A 27 -0.679 -3.220 -2.352 1.00 0.00 C ATOM 344 CD GLN A 27 0.616 -3.100 -3.144 1.00 0.00 C ATOM 345 OE1 GLN A 27 1.684 -2.894 -2.572 1.00 0.00 O ATOM 346 NE2 GLN A 27 0.574 -3.251 -4.456 1.00 0.00 N ATOM 0 H GLN A 27 -3.176 -5.352 -3.062 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.917 -5.598 -3.330 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.283 -4.357 -0.629 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.322 -4.747 -1.215 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.530 -3.205 -3.033 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.786 -2.362 -1.688 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.317 -3.422 -4.921 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.433 -3.197 -5.003 1.00 0.00 H new ATOM 355 N ASP A 28 -1.431 -8.132 -2.375 1.00 0.00 N ATOM 356 CA ASP A 28 -1.227 -9.568 -2.183 1.00 0.00 C ATOM 357 C ASP A 28 -1.583 -10.074 -0.782 1.00 0.00 C ATOM 358 O ASP A 28 -1.791 -11.277 -0.610 1.00 0.00 O ATOM 359 CB ASP A 28 0.188 -10.027 -2.550 1.00 0.00 C ATOM 360 CG ASP A 28 0.760 -9.423 -3.828 1.00 0.00 C ATOM 361 OD1 ASP A 28 0.042 -9.206 -4.831 1.00 0.00 O ATOM 362 OD2 ASP A 28 1.976 -9.119 -3.821 1.00 0.00 O ATOM 0 H ASP A 28 -2.218 -7.963 -3.002 1.00 0.00 H new ATOM 0 HA ASP A 28 -1.934 -10.018 -2.880 1.00 0.00 H new ATOM 0 HB2 ASP A 28 0.856 -9.785 -1.723 1.00 0.00 H new ATOM 0 HB3 ASP A 28 0.185 -11.112 -2.651 1.00 0.00 H new ATOM 367 N SER A 29 -1.691 -9.198 0.216 1.00 0.00 N ATOM 368 CA SER A 29 -2.038 -9.568 1.581 1.00 0.00 C ATOM 369 C SER A 29 -3.531 -9.917 1.648 1.00 0.00 C ATOM 370 O SER A 29 -4.296 -9.581 0.734 1.00 0.00 O ATOM 371 CB SER A 29 -1.693 -8.412 2.520 1.00 0.00 C ATOM 372 OG SER A 29 -0.388 -7.910 2.281 1.00 0.00 O ATOM 0 H SER A 29 -1.537 -8.197 0.094 1.00 0.00 H new ATOM 0 HA SER A 29 -1.469 -10.444 1.894 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.420 -7.610 2.391 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.769 -8.749 3.554 1.00 0.00 H new ATOM 0 HG SER A 29 -0.203 -7.172 2.898 1.00 0.00 H new ATOM 378 N GLN A 30 -3.967 -10.577 2.728 1.00 0.00 N ATOM 379 CA GLN A 30 -5.362 -10.975 2.870 1.00 0.00 C ATOM 380 C GLN A 30 -5.861 -10.500 4.233 1.00 0.00 C ATOM 381 O GLN A 30 -5.604 -11.141 5.257 1.00 0.00 O ATOM 382 CB GLN A 30 -5.445 -12.515 2.723 1.00 0.00 C ATOM 383 CG GLN A 30 -4.883 -13.092 1.400 1.00 0.00 C ATOM 384 CD GLN A 30 -3.377 -13.410 1.414 1.00 0.00 C ATOM 385 OE1 GLN A 30 -2.643 -13.091 2.347 1.00 0.00 O ATOM 386 NE2 GLN A 30 -2.869 -14.097 0.402 1.00 0.00 N ATOM 0 H GLN A 30 -3.371 -10.844 3.512 1.00 0.00 H new ATOM 0 HA GLN A 30 -5.994 -10.526 2.103 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.908 -12.971 3.555 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.489 -12.815 2.815 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.429 -14.004 1.159 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.081 -12.380 0.598 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.465 -14.369 -0.380 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.882 -14.354 0.404 1.00 0.00 H new ATOM 395 N TRP A 31 -6.712 -9.472 4.246 1.00 0.00 N ATOM 396 CA TRP A 31 -7.259 -8.894 5.470 1.00 0.00 C ATOM 397 C TRP A 31 -8.729 -9.223 5.619 1.00 0.00 C ATOM 398 O TRP A 31 -9.531 -8.936 4.736 1.00 0.00 O ATOM 399 CB TRP A 31 -7.125 -7.361 5.481 1.00 0.00 C ATOM 400 CG TRP A 31 -5.805 -6.802 5.910 1.00 0.00 C ATOM 401 CD1 TRP A 31 -5.385 -6.651 7.191 1.00 0.00 C ATOM 402 CD2 TRP A 31 -4.754 -6.225 5.078 1.00 0.00 C ATOM 403 NE1 TRP A 31 -4.141 -6.057 7.204 1.00 0.00 N ATOM 404 CE2 TRP A 31 -3.716 -5.750 5.933 1.00 0.00 C ATOM 405 CE3 TRP A 31 -4.567 -6.059 3.692 1.00 0.00 C ATOM 406 CZ2 TRP A 31 -2.564 -5.125 5.445 1.00 0.00 C ATOM 407 CZ3 TRP A 31 -3.411 -5.432 3.192 1.00 0.00 C ATOM 408 CH2 TRP A 31 -2.414 -4.957 4.061 1.00 0.00 C ATOM 0 H TRP A 31 -7.043 -9.014 3.397 1.00 0.00 H new ATOM 0 HA TRP A 31 -6.687 -9.324 6.292 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -7.339 -6.994 4.477 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -7.895 -6.957 6.139 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -5.941 -6.951 8.067 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -3.603 -5.869 8.050 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.320 -6.417 3.005 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -1.800 -4.777 6.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -3.288 -5.314 2.126 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.538 -4.466 3.665 1.00 0.00 H new ATOM 419 N HIS A 32 -9.098 -9.806 6.754 1.00 0.00 N ATOM 420 CA HIS A 32 -10.479 -10.132 7.067 1.00 0.00 C ATOM 421 C HIS A 32 -11.235 -8.796 7.061 1.00 0.00 C ATOM 422 O HIS A 32 -10.652 -7.777 7.443 1.00 0.00 O ATOM 423 CB HIS A 32 -10.562 -10.680 8.483 1.00 0.00 C ATOM 424 CG HIS A 32 -10.017 -12.054 8.783 1.00 0.00 C ATOM 425 ND1 HIS A 32 -9.145 -12.369 9.840 1.00 0.00 N ATOM 426 CD2 HIS A 32 -10.481 -13.205 8.230 1.00 0.00 C ATOM 427 CE1 HIS A 32 -9.094 -13.713 9.885 1.00 0.00 C ATOM 428 NE2 HIS A 32 -9.889 -14.233 8.936 1.00 0.00 N ATOM 0 H HIS A 32 -8.439 -10.067 7.487 1.00 0.00 H new ATOM 0 HA HIS A 32 -10.879 -10.860 6.361 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -10.047 -9.975 9.136 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -11.613 -10.675 8.774 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -11.173 -13.297 7.406 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.502 -14.288 10.581 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -10.032 -15.228 8.764 1.00 0.00 H new ATOM 436 N SER A 33 -12.521 -8.789 6.719 1.00 0.00 N ATOM 437 CA SER A 33 -13.297 -7.557 6.668 1.00 0.00 C ATOM 438 C SER A 33 -13.269 -6.769 7.984 1.00 0.00 C ATOM 439 O SER A 33 -13.064 -5.555 7.957 1.00 0.00 O ATOM 440 CB SER A 33 -14.710 -7.884 6.186 1.00 0.00 C ATOM 441 OG SER A 33 -15.362 -8.793 7.056 1.00 0.00 O ATOM 0 H SER A 33 -13.048 -9.627 6.473 1.00 0.00 H new ATOM 0 HA SER A 33 -12.833 -6.879 5.951 1.00 0.00 H new ATOM 0 HB2 SER A 33 -15.293 -6.965 6.116 1.00 0.00 H new ATOM 0 HB3 SER A 33 -14.664 -8.309 5.183 1.00 0.00 H new ATOM 0 HG SER A 33 -16.309 -8.856 6.813 1.00 0.00 H new ATOM 447 N GLU A 34 -13.389 -7.442 9.135 1.00 0.00 N ATOM 448 CA GLU A 34 -13.375 -6.776 10.439 1.00 0.00 C ATOM 449 C GLU A 34 -11.990 -6.224 10.829 1.00 0.00 C ATOM 450 O GLU A 34 -11.857 -5.589 11.873 1.00 0.00 O ATOM 451 CB GLU A 34 -14.031 -7.657 11.511 1.00 0.00 C ATOM 452 CG GLU A 34 -13.099 -8.620 12.243 1.00 0.00 C ATOM 453 CD GLU A 34 -12.428 -9.588 11.286 1.00 0.00 C ATOM 454 OE1 GLU A 34 -13.150 -10.332 10.579 1.00 0.00 O ATOM 455 OE2 GLU A 34 -11.174 -9.595 11.228 1.00 0.00 O ATOM 0 H GLU A 34 -13.498 -8.455 9.187 1.00 0.00 H new ATOM 0 HA GLU A 34 -13.991 -5.881 10.358 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -14.503 -7.008 12.248 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -14.825 -8.237 11.041 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -12.338 -8.053 12.780 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -13.665 -9.179 12.988 1.00 0.00 H new ATOM 462 N CYS A 35 -10.974 -6.477 9.999 1.00 0.00 N ATOM 463 CA CYS A 35 -9.582 -6.072 10.108 1.00 0.00 C ATOM 464 C CYS A 35 -9.105 -5.175 8.962 1.00 0.00 C ATOM 465 O CYS A 35 -7.944 -4.766 8.992 1.00 0.00 O ATOM 466 CB CYS A 35 -8.674 -7.294 10.340 1.00 0.00 C ATOM 467 SG CYS A 35 -8.386 -7.632 12.082 1.00 0.00 S ATOM 0 H CYS A 35 -11.128 -7.025 9.153 1.00 0.00 H new ATOM 0 HA CYS A 35 -9.508 -5.435 10.989 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -9.127 -8.170 9.875 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.717 -7.129 9.844 1.00 0.00 H new ATOM 0 HG CYS A 35 -9.271 -8.482 12.511 1.00 0.00 H new ATOM 472 N PHE A 36 -9.951 -4.869 7.977 1.00 0.00 N ATOM 473 CA PHE A 36 -9.579 -3.993 6.876 1.00 0.00 C ATOM 474 C PHE A 36 -10.001 -2.598 7.335 1.00 0.00 C ATOM 475 O PHE A 36 -11.206 -2.292 7.366 1.00 0.00 O ATOM 476 CB PHE A 36 -10.200 -4.466 5.565 1.00 0.00 C ATOM 477 CG PHE A 36 -9.689 -3.649 4.404 1.00 0.00 C ATOM 478 CD1 PHE A 36 -8.368 -3.813 3.949 1.00 0.00 C ATOM 479 CD2 PHE A 36 -10.508 -2.659 3.839 1.00 0.00 C ATOM 480 CE1 PHE A 36 -7.873 -2.980 2.932 1.00 0.00 C ATOM 481 CE2 PHE A 36 -10.014 -1.822 2.828 1.00 0.00 C ATOM 482 CZ PHE A 36 -8.695 -1.983 2.380 1.00 0.00 C ATOM 0 H PHE A 36 -10.907 -5.221 7.924 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.512 -3.994 6.651 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -9.966 -5.519 5.406 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -11.286 -4.386 5.622 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.737 -4.576 4.380 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -11.524 -2.541 4.185 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -6.862 -3.106 2.575 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -10.645 -1.059 2.397 1.00 0.00 H new ATOM 0 HZ PHE A 36 -8.309 -1.337 1.606 1.00 0.00 H new ATOM 492 N ASN A 37 -9.040 -1.779 7.776 1.00 0.00 N ATOM 493 CA ASN A 37 -9.303 -0.443 8.308 1.00 0.00 C ATOM 494 C ASN A 37 -8.161 0.574 8.162 1.00 0.00 C ATOM 495 O ASN A 37 -7.075 0.244 7.706 1.00 0.00 O ATOM 496 CB ASN A 37 -9.657 -0.592 9.794 1.00 0.00 C ATOM 497 CG ASN A 37 -8.725 -1.500 10.576 1.00 0.00 C ATOM 498 OD1 ASN A 37 -7.624 -1.108 10.934 1.00 0.00 O ATOM 499 ND2 ASN A 37 -9.153 -2.707 10.891 1.00 0.00 N ATOM 0 H ASN A 37 -8.051 -2.029 7.773 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.117 -0.033 7.710 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -9.654 0.395 10.256 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -10.673 -0.979 9.875 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -8.562 -3.330 11.442 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -10.075 -3.018 10.584 1.00 0.00 H new ATOM 506 N CYS A 38 -8.428 1.839 8.545 1.00 0.00 N ATOM 507 CA CYS A 38 -7.454 2.932 8.466 1.00 0.00 C ATOM 508 C CYS A 38 -6.274 2.644 9.373 1.00 0.00 C ATOM 509 O CYS A 38 -6.471 2.693 10.588 1.00 0.00 O ATOM 510 CB CYS A 38 -8.020 4.307 8.918 1.00 0.00 C ATOM 511 SG CYS A 38 -6.860 5.627 8.474 1.00 0.00 S ATOM 0 H CYS A 38 -9.332 2.126 8.919 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.175 2.989 7.414 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -8.986 4.486 8.446 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.187 4.305 9.995 1.00 0.00 H new ATOM 0 HG CYS A 38 -7.341 6.773 8.853 1.00 0.00 H new ATOM 516 N GLY A 39 -5.059 2.563 8.834 1.00 0.00 N ATOM 517 CA GLY A 39 -3.873 2.301 9.645 1.00 0.00 C ATOM 518 C GLY A 39 -3.606 3.375 10.710 1.00 0.00 C ATOM 519 O GLY A 39 -2.793 3.146 11.598 1.00 0.00 O ATOM 0 H GLY A 39 -4.871 2.675 7.838 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.985 1.334 10.136 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.005 2.227 8.990 1.00 0.00 H new ATOM 523 N LYS A 40 -4.287 4.532 10.645 1.00 0.00 N ATOM 524 CA LYS A 40 -4.135 5.641 11.584 1.00 0.00 C ATOM 525 C LYS A 40 -5.200 5.757 12.670 1.00 0.00 C ATOM 526 O LYS A 40 -5.046 6.563 13.585 1.00 0.00 O ATOM 527 CB LYS A 40 -4.078 6.963 10.801 1.00 0.00 C ATOM 528 CG LYS A 40 -2.772 7.649 11.184 1.00 0.00 C ATOM 529 CD LYS A 40 -2.617 9.060 10.625 1.00 0.00 C ATOM 530 CE LYS A 40 -1.185 9.590 10.805 1.00 0.00 C ATOM 531 NZ LYS A 40 -0.950 10.260 12.102 1.00 0.00 N ATOM 0 H LYS A 40 -4.975 4.720 9.916 1.00 0.00 H new ATOM 0 HA LYS A 40 -3.209 5.427 12.117 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -4.116 6.778 9.728 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -4.932 7.594 11.046 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.703 7.692 12.271 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.939 7.039 10.835 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.875 9.062 9.566 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.318 9.728 11.125 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -0.486 8.760 10.705 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -0.964 10.291 10.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 0.035 10.589 12.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.592 11.073 12.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.128 9.589 12.877 1.00 0.00 H new ATOM 545 N CYS A 41 -6.370 5.143 12.485 1.00 0.00 N ATOM 546 CA CYS A 41 -7.430 5.195 13.472 1.00 0.00 C ATOM 547 C CYS A 41 -8.253 3.911 13.673 1.00 0.00 C ATOM 548 O CYS A 41 -9.110 3.912 14.553 1.00 0.00 O ATOM 549 CB CYS A 41 -8.355 6.353 13.167 1.00 0.00 C ATOM 550 SG CYS A 41 -9.769 6.024 12.115 1.00 0.00 S ATOM 0 H CYS A 41 -6.600 4.602 11.651 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.907 5.328 14.419 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.724 6.748 14.114 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.765 7.142 12.701 1.00 0.00 H new ATOM 0 HG CYS A 41 -10.456 7.117 11.957 1.00 0.00 H new ATOM 555 N SER A 42 -8.122 2.892 12.817 1.00 0.00 N ATOM 556 CA SER A 42 -8.815 1.599 12.925 1.00 0.00 C ATOM 557 C SER A 42 -10.265 1.530 12.418 1.00 0.00 C ATOM 558 O SER A 42 -10.867 0.457 12.426 1.00 0.00 O ATOM 559 CB SER A 42 -8.650 0.998 14.327 1.00 0.00 C ATOM 560 OG SER A 42 -7.324 1.172 14.820 1.00 0.00 O ATOM 0 H SER A 42 -7.511 2.944 12.002 1.00 0.00 H new ATOM 0 HA SER A 42 -8.298 0.971 12.200 1.00 0.00 H new ATOM 0 HB2 SER A 42 -9.357 1.468 15.010 1.00 0.00 H new ATOM 0 HB3 SER A 42 -8.892 -0.064 14.299 1.00 0.00 H new ATOM 0 HG SER A 42 -7.254 0.780 15.715 1.00 0.00 H new ATOM 566 N VAL A 43 -10.811 2.625 11.888 1.00 0.00 N ATOM 567 CA VAL A 43 -12.169 2.665 11.335 1.00 0.00 C ATOM 568 C VAL A 43 -12.239 1.755 10.101 1.00 0.00 C ATOM 569 O VAL A 43 -11.335 1.805 9.258 1.00 0.00 O ATOM 570 CB VAL A 43 -12.530 4.115 10.959 1.00 0.00 C ATOM 571 CG1 VAL A 43 -11.603 4.688 9.876 1.00 0.00 C ATOM 572 CG2 VAL A 43 -13.954 4.264 10.423 1.00 0.00 C ATOM 0 H VAL A 43 -10.321 3.517 11.829 1.00 0.00 H new ATOM 0 HA VAL A 43 -12.884 2.310 12.077 1.00 0.00 H new ATOM 0 HB VAL A 43 -12.422 4.659 11.897 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -11.900 5.712 9.647 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -10.574 4.680 10.236 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -11.676 4.079 8.975 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -14.143 5.309 10.178 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -14.071 3.654 9.527 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -14.665 3.935 11.181 1.00 0.00 H new ATOM 582 N SER A 44 -13.327 0.998 9.947 1.00 0.00 N ATOM 583 CA SER A 44 -13.545 0.092 8.828 1.00 0.00 C ATOM 584 C SER A 44 -13.430 0.812 7.485 1.00 0.00 C ATOM 585 O SER A 44 -14.025 1.881 7.291 1.00 0.00 O ATOM 586 CB SER A 44 -14.958 -0.494 8.916 1.00 0.00 C ATOM 587 OG SER A 44 -15.261 -0.892 10.229 1.00 0.00 O ATOM 0 H SER A 44 -14.097 1.001 10.616 1.00 0.00 H new ATOM 0 HA SER A 44 -12.783 -0.685 8.886 1.00 0.00 H new ATOM 0 HB2 SER A 44 -15.684 0.247 8.581 1.00 0.00 H new ATOM 0 HB3 SER A 44 -15.043 -1.349 8.245 1.00 0.00 H new ATOM 0 HG SER A 44 -16.169 -1.261 10.258 1.00 0.00 H new ATOM 593 N LEU A 45 -12.710 0.208 6.542 1.00 0.00 N ATOM 594 CA LEU A 45 -12.519 0.730 5.192 1.00 0.00 C ATOM 595 C LEU A 45 -13.105 -0.249 4.173 1.00 0.00 C ATOM 596 O LEU A 45 -12.994 0.030 2.989 1.00 0.00 O ATOM 597 CB LEU A 45 -11.037 1.028 4.884 1.00 0.00 C ATOM 598 CG LEU A 45 -10.369 2.132 5.723 1.00 0.00 C ATOM 599 CD1 LEU A 45 -8.957 2.394 5.185 1.00 0.00 C ATOM 600 CD2 LEU A 45 -11.122 3.462 5.775 1.00 0.00 C ATOM 0 H LEU A 45 -12.232 -0.679 6.700 1.00 0.00 H new ATOM 0 HA LEU A 45 -13.047 1.681 5.122 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -10.469 0.107 5.018 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -10.956 1.303 3.832 1.00 0.00 H new ATOM 0 HG LEU A 45 -10.362 1.749 6.744 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -8.481 3.176 5.777 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.367 1.480 5.250 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -9.017 2.713 4.145 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -10.568 4.170 6.391 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -11.225 3.861 4.766 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -12.111 3.304 6.205 1.00 0.00 H new ATOM 612 N VAL A 46 -13.764 -1.334 4.615 1.00 0.00 N ATOM 613 CA VAL A 46 -14.369 -2.386 3.787 1.00 0.00 C ATOM 614 C VAL A 46 -14.995 -1.832 2.494 1.00 0.00 C ATOM 615 O VAL A 46 -16.058 -1.211 2.534 1.00 0.00 O ATOM 616 CB VAL A 46 -15.355 -3.224 4.637 1.00 0.00 C ATOM 617 CG1 VAL A 46 -15.880 -4.448 3.870 1.00 0.00 C ATOM 618 CG2 VAL A 46 -14.696 -3.736 5.932 1.00 0.00 C ATOM 0 H VAL A 46 -13.895 -1.508 5.612 1.00 0.00 H new ATOM 0 HA VAL A 46 -13.579 -3.055 3.446 1.00 0.00 H new ATOM 0 HB VAL A 46 -16.181 -2.553 4.874 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -16.568 -5.007 4.504 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -16.401 -4.118 2.971 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -15.043 -5.088 3.590 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -15.419 -4.320 6.502 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -13.840 -4.363 5.682 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -14.362 -2.888 6.530 1.00 0.00 H new ATOM 628 N GLY A 47 -14.306 -2.032 1.367 1.00 0.00 N ATOM 629 CA GLY A 47 -14.640 -1.638 0.004 1.00 0.00 C ATOM 630 C GLY A 47 -14.502 -0.145 -0.315 1.00 0.00 C ATOM 631 O GLY A 47 -14.317 0.212 -1.481 1.00 0.00 O ATOM 0 H GLY A 47 -13.412 -2.523 1.394 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -14.002 -2.196 -0.681 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -15.668 -1.940 -0.199 1.00 0.00 H new ATOM 635 N LYS A 48 -14.600 0.735 0.676 1.00 0.00 N ATOM 636 CA LYS A 48 -14.526 2.195 0.561 1.00 0.00 C ATOM 637 C LYS A 48 -13.245 2.653 -0.131 1.00 0.00 C ATOM 638 O LYS A 48 -12.173 2.132 0.181 1.00 0.00 O ATOM 639 CB LYS A 48 -14.622 2.812 1.973 1.00 0.00 C ATOM 640 CG LYS A 48 -15.842 2.318 2.764 1.00 0.00 C ATOM 641 CD LYS A 48 -15.900 2.858 4.194 1.00 0.00 C ATOM 642 CE LYS A 48 -17.212 2.454 4.878 1.00 0.00 C ATOM 643 NZ LYS A 48 -17.469 0.997 4.869 1.00 0.00 N ATOM 0 H LYS A 48 -14.742 0.434 1.640 1.00 0.00 H new ATOM 0 HA LYS A 48 -15.358 2.534 -0.057 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -13.715 2.575 2.529 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -14.668 3.898 1.886 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -16.750 2.610 2.236 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -15.828 1.229 2.796 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -15.054 2.476 4.766 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -15.811 3.944 4.181 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -17.195 2.804 5.910 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -18.040 2.962 4.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -18.287 0.785 5.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -17.669 0.686 3.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -16.632 0.495 5.228 1.00 0.00 H new ATOM 657 N GLY A 49 -13.321 3.645 -1.027 1.00 0.00 N ATOM 658 CA GLY A 49 -12.154 4.187 -1.733 1.00 0.00 C ATOM 659 C GLY A 49 -11.168 4.692 -0.680 1.00 0.00 C ATOM 660 O GLY A 49 -11.562 5.509 0.155 1.00 0.00 O ATOM 0 H GLY A 49 -14.199 4.096 -1.284 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -11.691 3.419 -2.353 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -12.452 4.997 -2.398 1.00 0.00 H new ATOM 664 N PHE A 50 -9.937 4.192 -0.647 1.00 0.00 N ATOM 665 CA PHE A 50 -8.878 4.525 0.310 1.00 0.00 C ATOM 666 C PHE A 50 -7.681 5.183 -0.377 1.00 0.00 C ATOM 667 O PHE A 50 -7.675 5.373 -1.593 1.00 0.00 O ATOM 668 CB PHE A 50 -8.483 3.251 1.087 1.00 0.00 C ATOM 669 CG PHE A 50 -8.143 2.054 0.216 1.00 0.00 C ATOM 670 CD1 PHE A 50 -6.957 2.039 -0.543 1.00 0.00 C ATOM 671 CD2 PHE A 50 -9.038 0.969 0.122 1.00 0.00 C ATOM 672 CE1 PHE A 50 -6.694 0.976 -1.425 1.00 0.00 C ATOM 673 CE2 PHE A 50 -8.763 -0.104 -0.743 1.00 0.00 C ATOM 674 CZ PHE A 50 -7.596 -0.097 -1.524 1.00 0.00 C ATOM 0 H PHE A 50 -9.629 3.499 -1.329 1.00 0.00 H new ATOM 0 HA PHE A 50 -9.253 5.262 1.020 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -7.624 3.479 1.718 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -9.303 2.978 1.751 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -6.247 2.847 -0.447 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -9.939 0.962 0.717 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -5.798 0.984 -2.027 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -9.450 -0.935 -0.807 1.00 0.00 H new ATOM 0 HZ PHE A 50 -7.392 -0.915 -2.199 1.00 0.00 H new ATOM 684 N LEU A 51 -6.729 5.663 0.423 1.00 0.00 N ATOM 685 CA LEU A 51 -5.499 6.296 -0.033 1.00 0.00 C ATOM 686 C LEU A 51 -4.400 5.318 0.334 1.00 0.00 C ATOM 687 O LEU A 51 -4.487 4.626 1.354 1.00 0.00 O ATOM 688 CB LEU A 51 -5.223 7.668 0.610 1.00 0.00 C ATOM 689 CG LEU A 51 -6.274 8.731 0.267 1.00 0.00 C ATOM 690 CD1 LEU A 51 -7.384 8.661 1.298 1.00 0.00 C ATOM 691 CD2 LEU A 51 -5.708 10.153 0.303 1.00 0.00 C ATOM 0 H LEU A 51 -6.799 5.619 1.440 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.564 6.503 -1.101 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.178 7.550 1.693 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -4.243 8.020 0.287 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.626 8.524 -0.744 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -8.141 9.411 1.069 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -7.837 7.670 1.278 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -6.972 8.852 2.289 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -6.495 10.864 0.052 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.329 10.368 1.302 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -4.897 10.240 -0.420 1.00 0.00 H new ATOM 703 N THR A 52 -3.365 5.304 -0.485 1.00 0.00 N ATOM 704 CA THR A 52 -2.210 4.435 -0.338 1.00 0.00 C ATOM 705 C THR A 52 -0.978 5.331 -0.352 1.00 0.00 C ATOM 706 O THR A 52 -0.779 6.083 -1.310 1.00 0.00 O ATOM 707 CB THR A 52 -2.210 3.377 -1.463 1.00 0.00 C ATOM 708 OG1 THR A 52 -2.079 3.975 -2.740 1.00 0.00 O ATOM 709 CG2 THR A 52 -3.488 2.536 -1.498 1.00 0.00 C ATOM 0 H THR A 52 -3.302 5.917 -1.298 1.00 0.00 H new ATOM 0 HA THR A 52 -2.225 3.876 0.598 1.00 0.00 H new ATOM 0 HB THR A 52 -1.357 2.737 -1.238 1.00 0.00 H new ATOM 0 HG1 THR A 52 -1.564 4.805 -2.661 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.425 1.812 -2.310 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.603 2.009 -0.551 1.00 0.00 H new ATOM 0 HG23 THR A 52 -4.348 3.187 -1.658 1.00 0.00 H new ATOM 717 N GLN A 53 -0.207 5.375 0.729 1.00 0.00 N ATOM 718 CA GLN A 53 1.004 6.183 0.817 1.00 0.00 C ATOM 719 C GLN A 53 1.999 5.356 1.630 1.00 0.00 C ATOM 720 O GLN A 53 1.558 4.626 2.512 1.00 0.00 O ATOM 721 CB GLN A 53 0.644 7.554 1.425 1.00 0.00 C ATOM 722 CG GLN A 53 1.513 8.708 0.896 1.00 0.00 C ATOM 723 CD GLN A 53 2.560 9.155 1.893 1.00 0.00 C ATOM 724 OE1 GLN A 53 3.417 8.363 2.247 1.00 0.00 O ATOM 725 NE2 GLN A 53 2.576 10.412 2.288 1.00 0.00 N ATOM 0 H GLN A 53 -0.407 4.845 1.577 1.00 0.00 H new ATOM 0 HA GLN A 53 1.462 6.412 -0.145 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -0.403 7.772 1.214 1.00 0.00 H new ATOM 0 HB3 GLN A 53 0.747 7.500 2.509 1.00 0.00 H new ATOM 0 HG2 GLN A 53 2.005 8.395 -0.025 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.873 9.553 0.644 1.00 0.00 H new ATOM 0 HE21 GLN A 53 1.847 11.054 1.977 1.00 0.00 H new ATOM 0 HE22 GLN A 53 3.318 10.743 2.905 1.00 0.00 H new ATOM 734 N ASN A 54 3.304 5.392 1.328 1.00 0.00 N ATOM 735 CA ASN A 54 4.340 4.623 2.049 1.00 0.00 C ATOM 736 C ASN A 54 4.015 3.127 2.201 1.00 0.00 C ATOM 737 O ASN A 54 4.488 2.476 3.130 1.00 0.00 O ATOM 738 CB ASN A 54 4.654 5.290 3.410 1.00 0.00 C ATOM 739 CG ASN A 54 5.930 6.092 3.309 1.00 0.00 C ATOM 740 OD1 ASN A 54 6.981 5.701 3.803 1.00 0.00 O ATOM 741 ND2 ASN A 54 5.833 7.207 2.623 1.00 0.00 N ATOM 0 H ASN A 54 3.679 5.961 0.569 1.00 0.00 H new ATOM 0 HA ASN A 54 5.236 4.650 1.429 1.00 0.00 H new ATOM 0 HB2 ASN A 54 3.829 5.939 3.705 1.00 0.00 H new ATOM 0 HB3 ASN A 54 4.753 4.528 4.183 1.00 0.00 H new ATOM 0 HD21 ASN A 54 6.657 7.792 2.481 1.00 0.00 H new ATOM 0 HD22 ASN A 54 4.934 7.489 2.232 1.00 0.00 H new ATOM 748 N LYS A 55 3.254 2.539 1.270 1.00 0.00 N ATOM 749 CA LYS A 55 2.831 1.128 1.300 1.00 0.00 C ATOM 750 C LYS A 55 1.907 0.852 2.495 1.00 0.00 C ATOM 751 O LYS A 55 1.799 -0.286 2.955 1.00 0.00 O ATOM 752 CB LYS A 55 4.020 0.149 1.207 1.00 0.00 C ATOM 753 CG LYS A 55 4.702 0.179 -0.167 1.00 0.00 C ATOM 754 CD LYS A 55 4.096 -0.789 -1.198 1.00 0.00 C ATOM 755 CE LYS A 55 4.148 -2.264 -0.774 1.00 0.00 C ATOM 756 NZ LYS A 55 5.510 -2.745 -0.457 1.00 0.00 N ATOM 0 H LYS A 55 2.905 3.041 0.454 1.00 0.00 H new ATOM 0 HA LYS A 55 2.243 0.943 0.401 1.00 0.00 H new ATOM 0 HB2 LYS A 55 4.751 0.396 1.977 1.00 0.00 H new ATOM 0 HB3 LYS A 55 3.670 -0.863 1.413 1.00 0.00 H new ATOM 0 HG2 LYS A 55 4.649 1.193 -0.564 1.00 0.00 H new ATOM 0 HG3 LYS A 55 5.758 -0.059 -0.040 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.058 -0.509 -1.378 1.00 0.00 H new ATOM 0 HD3 LYS A 55 4.625 -0.674 -2.144 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.511 -2.404 0.099 1.00 0.00 H new ATOM 0 HE3 LYS A 55 3.733 -2.877 -1.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 5.471 -3.751 -0.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 6.122 -2.627 -1.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 5.896 -2.196 0.337 1.00 0.00 H new ATOM 770 N GLU A 56 1.256 1.880 3.023 1.00 0.00 N ATOM 771 CA GLU A 56 0.312 1.847 4.130 1.00 0.00 C ATOM 772 C GLU A 56 -1.075 2.140 3.538 1.00 0.00 C ATOM 773 O GLU A 56 -1.200 2.365 2.327 1.00 0.00 O ATOM 774 CB GLU A 56 0.721 2.839 5.230 1.00 0.00 C ATOM 775 CG GLU A 56 2.117 2.541 5.793 1.00 0.00 C ATOM 776 CD GLU A 56 2.430 3.405 7.008 1.00 0.00 C ATOM 777 OE1 GLU A 56 2.011 3.034 8.131 1.00 0.00 O ATOM 778 OE2 GLU A 56 3.099 4.455 6.871 1.00 0.00 O ATOM 0 H GLU A 56 1.384 2.826 2.663 1.00 0.00 H new ATOM 0 HA GLU A 56 0.298 0.872 4.618 1.00 0.00 H new ATOM 0 HB2 GLU A 56 0.702 3.852 4.828 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.010 2.803 6.038 1.00 0.00 H new ATOM 0 HG2 GLU A 56 2.181 1.488 6.069 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.866 2.715 5.020 1.00 0.00 H new ATOM 785 N ILE A 57 -2.117 2.133 4.373 1.00 0.00 N ATOM 786 CA ILE A 57 -3.500 2.360 3.963 1.00 0.00 C ATOM 787 C ILE A 57 -4.133 3.424 4.864 1.00 0.00 C ATOM 788 O ILE A 57 -4.174 3.287 6.095 1.00 0.00 O ATOM 789 CB ILE A 57 -4.252 1.005 3.933 1.00 0.00 C ATOM 790 CG1 ILE A 57 -4.261 0.283 5.301 1.00 0.00 C ATOM 791 CG2 ILE A 57 -3.614 0.093 2.867 1.00 0.00 C ATOM 792 CD1 ILE A 57 -5.143 -0.962 5.342 1.00 0.00 C ATOM 0 H ILE A 57 -2.018 1.965 5.374 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.558 2.759 2.950 1.00 0.00 H new ATOM 0 HB ILE A 57 -5.292 1.220 3.686 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -3.240 0.001 5.558 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -4.600 0.981 6.066 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -4.140 -0.861 2.843 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -3.684 0.571 1.890 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -2.566 -0.077 3.113 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -5.095 -1.410 6.335 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -6.173 -0.685 5.119 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -4.792 -1.681 4.602 1.00 0.00 H new ATOM 804 N PHE A 58 -4.641 4.514 4.279 1.00 0.00 N ATOM 805 CA PHE A 58 -5.246 5.595 5.049 1.00 0.00 C ATOM 806 C PHE A 58 -6.604 6.030 4.509 1.00 0.00 C ATOM 807 O PHE A 58 -6.957 5.828 3.349 1.00 0.00 O ATOM 808 CB PHE A 58 -4.279 6.794 5.141 1.00 0.00 C ATOM 809 CG PHE A 58 -2.895 6.458 5.677 1.00 0.00 C ATOM 810 CD1 PHE A 58 -2.747 5.852 6.944 1.00 0.00 C ATOM 811 CD2 PHE A 58 -1.751 6.716 4.897 1.00 0.00 C ATOM 812 CE1 PHE A 58 -1.475 5.484 7.413 1.00 0.00 C ATOM 813 CE2 PHE A 58 -0.478 6.354 5.371 1.00 0.00 C ATOM 814 CZ PHE A 58 -0.342 5.739 6.626 1.00 0.00 C ATOM 0 H PHE A 58 -4.643 4.667 3.271 1.00 0.00 H new ATOM 0 HA PHE A 58 -5.430 5.204 6.050 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.172 7.234 4.149 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -4.726 7.555 5.781 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.618 5.670 7.557 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -1.852 7.193 3.933 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -1.370 5.006 8.376 1.00 0.00 H new ATOM 0 HE2 PHE A 58 0.397 6.549 4.769 1.00 0.00 H new ATOM 0 HZ PHE A 58 0.638 5.462 6.986 1.00 0.00 H new ATOM 824 N CYS A 59 -7.396 6.586 5.427 1.00 0.00 N ATOM 825 CA CYS A 59 -8.725 7.114 5.130 1.00 0.00 C ATOM 826 C CYS A 59 -8.508 8.540 4.594 1.00 0.00 C ATOM 827 O CYS A 59 -7.487 9.149 4.931 1.00 0.00 O ATOM 828 CB CYS A 59 -9.594 7.231 6.409 1.00 0.00 C ATOM 829 SG CYS A 59 -9.468 8.828 7.227 1.00 0.00 S ATOM 0 H CYS A 59 -7.129 6.683 6.407 1.00 0.00 H new ATOM 0 HA CYS A 59 -9.232 6.452 4.428 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -10.636 7.048 6.147 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -9.300 6.450 7.110 1.00 0.00 H new ATOM 0 HG CYS A 59 -10.227 8.836 8.282 1.00 0.00 H new ATOM 834 N GLN A 60 -9.510 9.149 3.953 1.00 0.00 N ATOM 835 CA GLN A 60 -9.400 10.517 3.439 1.00 0.00 C ATOM 836 C GLN A 60 -9.087 11.509 4.568 1.00 0.00 C ATOM 837 O GLN A 60 -8.066 12.172 4.503 1.00 0.00 O ATOM 838 CB GLN A 60 -10.678 10.924 2.690 1.00 0.00 C ATOM 839 CG GLN A 60 -10.760 10.325 1.281 1.00 0.00 C ATOM 840 CD GLN A 60 -10.962 8.815 1.214 1.00 0.00 C ATOM 841 OE1 GLN A 60 -11.605 8.212 2.076 1.00 0.00 O ATOM 842 NE2 GLN A 60 -10.436 8.163 0.195 1.00 0.00 N ATOM 0 H GLN A 60 -10.414 8.711 3.777 1.00 0.00 H new ATOM 0 HA GLN A 60 -8.570 10.543 2.733 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -11.547 10.606 3.266 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -10.722 12.011 2.620 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -11.580 10.807 0.749 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -9.843 10.574 0.746 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -9.905 8.668 -0.515 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -10.560 7.154 0.117 1.00 0.00 H new ATOM 851 N LYS A 61 -9.877 11.563 5.651 1.00 0.00 N ATOM 852 CA LYS A 61 -9.646 12.490 6.778 1.00 0.00 C ATOM 853 C LYS A 61 -8.222 12.475 7.338 1.00 0.00 C ATOM 854 O LYS A 61 -7.794 13.457 7.931 1.00 0.00 O ATOM 855 CB LYS A 61 -10.593 12.172 7.950 1.00 0.00 C ATOM 856 CG LYS A 61 -12.083 12.312 7.638 1.00 0.00 C ATOM 857 CD LYS A 61 -12.483 13.789 7.601 1.00 0.00 C ATOM 858 CE LYS A 61 -13.966 13.976 7.303 1.00 0.00 C ATOM 859 NZ LYS A 61 -14.825 13.648 8.452 1.00 0.00 N ATOM 0 H LYS A 61 -10.695 10.967 5.774 1.00 0.00 H new ATOM 0 HA LYS A 61 -9.832 13.476 6.352 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -10.402 11.152 8.284 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -10.349 12.831 8.783 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -12.306 11.844 6.679 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -12.670 11.788 8.392 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -12.245 14.252 8.559 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -11.894 14.304 6.843 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -14.144 15.009 7.005 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -14.244 13.348 6.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -15.822 13.793 8.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -14.679 12.654 8.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -14.583 14.264 9.254 1.00 0.00 H new ATOM 873 N CYS A 62 -7.537 11.330 7.262 1.00 0.00 N ATOM 874 CA CYS A 62 -6.172 11.185 7.758 1.00 0.00 C ATOM 875 C CYS A 62 -5.143 11.423 6.637 1.00 0.00 C ATOM 876 O CYS A 62 -4.065 11.927 6.922 1.00 0.00 O ATOM 877 CB CYS A 62 -6.012 9.865 8.564 1.00 0.00 C ATOM 878 SG CYS A 62 -6.642 10.051 10.247 1.00 0.00 S ATOM 0 H CYS A 62 -7.918 10.477 6.853 1.00 0.00 H new ATOM 0 HA CYS A 62 -5.955 11.970 8.483 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.546 9.060 8.059 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -4.961 9.579 8.595 1.00 0.00 H new ATOM 0 HG CYS A 62 -6.693 8.886 10.823 1.00 0.00 H new ATOM 883 N GLY A 63 -5.450 11.116 5.373 1.00 0.00 N ATOM 884 CA GLY A 63 -4.549 11.298 4.232 1.00 0.00 C ATOM 885 C GLY A 63 -4.798 12.557 3.393 1.00 0.00 C ATOM 886 O GLY A 63 -4.184 12.688 2.336 1.00 0.00 O ATOM 0 H GLY A 63 -6.354 10.725 5.109 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -3.524 11.324 4.601 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -4.632 10.427 3.582 1.00 0.00 H new ATOM 890 N SER A 64 -5.682 13.465 3.817 1.00 0.00 N ATOM 891 CA SER A 64 -6.029 14.696 3.108 1.00 0.00 C ATOM 892 C SER A 64 -4.813 15.552 2.753 1.00 0.00 C ATOM 893 O SER A 64 -4.788 16.169 1.685 1.00 0.00 O ATOM 894 CB SER A 64 -6.991 15.524 3.969 1.00 0.00 C ATOM 895 OG SER A 64 -8.348 15.232 3.677 1.00 0.00 O ATOM 0 H SER A 64 -6.192 13.358 4.694 1.00 0.00 H new ATOM 0 HA SER A 64 -6.497 14.399 2.169 1.00 0.00 H new ATOM 0 HB2 SER A 64 -6.796 15.327 5.023 1.00 0.00 H new ATOM 0 HB3 SER A 64 -6.804 16.585 3.804 1.00 0.00 H new ATOM 0 HG SER A 64 -8.534 14.294 3.890 1.00 0.00 H new