USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 359 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -129:sc= 0.378 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.143 K(o=-0.14,f=-1.8!) USER MOD Single : A 30 ASN : amide:sc= -0.683 K(o=-0.68,f=-1.8!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -160:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 SER OG : rot 140:sc= -0.678 USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD ----------------------------------------------------------------- ATOM 118 N VAL A 9 2.811 2.944 -10.281 1.00 0.00 N ATOM 119 CA VAL A 9 2.075 2.083 -9.318 1.00 0.00 C ATOM 120 C VAL A 9 2.873 1.987 -8.015 1.00 0.00 C ATOM 121 O VAL A 9 2.317 1.899 -6.938 1.00 0.00 O ATOM 122 CB VAL A 9 1.913 0.686 -9.914 1.00 0.00 C ATOM 123 CG1 VAL A 9 0.650 0.646 -10.773 1.00 0.00 C ATOM 124 CG2 VAL A 9 3.126 0.353 -10.784 1.00 0.00 C ATOM 0 HA VAL A 9 1.094 2.512 -9.117 1.00 0.00 H new ATOM 0 HB VAL A 9 1.834 -0.044 -9.108 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.532 -0.350 -11.200 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.217 0.882 -10.156 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.733 1.378 -11.577 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.007 -0.644 -11.208 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.207 1.082 -11.590 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.030 0.383 -10.175 1.00 0.00 H new ATOM 134 N SER A 10 4.174 2.000 -8.110 1.00 0.00 N ATOM 135 CA SER A 10 5.018 1.905 -6.888 1.00 0.00 C ATOM 136 C SER A 10 6.485 1.783 -7.302 1.00 0.00 C ATOM 137 O SER A 10 6.793 1.460 -8.432 1.00 0.00 O ATOM 138 CB SER A 10 4.614 0.669 -6.083 1.00 0.00 C ATOM 139 OG SER A 10 4.614 -0.467 -6.940 1.00 0.00 O ATOM 0 H SER A 10 4.690 2.073 -8.987 1.00 0.00 H new ATOM 0 HA SER A 10 4.879 2.796 -6.276 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.308 0.516 -5.256 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.625 0.811 -5.647 1.00 0.00 H new ATOM 0 HG SER A 10 4.357 -1.263 -6.429 1.00 0.00 H new ATOM 145 N THR A 11 7.393 2.034 -6.401 1.00 0.00 N ATOM 146 CA THR A 11 8.836 1.926 -6.753 1.00 0.00 C ATOM 147 C THR A 11 9.552 1.051 -5.724 1.00 0.00 C ATOM 148 O THR A 11 8.927 0.383 -4.923 1.00 0.00 O ATOM 149 CB THR A 11 9.469 3.318 -6.769 1.00 0.00 C ATOM 150 OG1 THR A 11 8.524 4.264 -7.249 1.00 0.00 O ATOM 151 CG2 THR A 11 10.692 3.301 -7.684 1.00 0.00 C ATOM 0 H THR A 11 7.199 2.309 -5.438 1.00 0.00 H new ATOM 0 HA THR A 11 8.931 1.475 -7.741 1.00 0.00 H new ATOM 0 HB THR A 11 9.772 3.596 -5.760 1.00 0.00 H new ATOM 0 HG1 THR A 11 8.930 5.156 -7.257 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.148 4.291 -7.700 1.00 0.00 H new ATOM 0 HG22 THR A 11 11.414 2.574 -7.312 1.00 0.00 H new ATOM 0 HG23 THR A 11 10.387 3.026 -8.694 1.00 0.00 H new ATOM 159 N LYS A 12 10.858 1.031 -5.748 1.00 0.00 N ATOM 160 CA LYS A 12 11.604 0.183 -4.786 1.00 0.00 C ATOM 161 C LYS A 12 11.902 0.938 -3.477 1.00 0.00 C ATOM 162 O LYS A 12 11.756 0.377 -2.408 1.00 0.00 O ATOM 163 CB LYS A 12 12.915 -0.279 -5.426 1.00 0.00 C ATOM 164 CG LYS A 12 12.633 -0.813 -6.832 1.00 0.00 C ATOM 165 CD LYS A 12 11.531 -1.871 -6.761 1.00 0.00 C ATOM 166 CE LYS A 12 11.348 -2.513 -8.138 1.00 0.00 C ATOM 167 NZ LYS A 12 11.961 -3.871 -8.138 1.00 0.00 N ATOM 0 H LYS A 12 11.437 1.567 -6.394 1.00 0.00 H new ATOM 0 HA LYS A 12 10.983 -0.679 -4.540 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.621 0.550 -5.475 1.00 0.00 H new ATOM 0 HB3 LYS A 12 13.377 -1.055 -4.816 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.328 0.002 -7.488 1.00 0.00 H new ATOM 0 HG3 LYS A 12 13.539 -1.244 -7.258 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.790 -2.632 -6.025 1.00 0.00 H new ATOM 0 HD3 LYS A 12 10.596 -1.416 -6.433 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.288 -2.581 -8.381 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.812 -1.893 -8.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.837 -4.308 -9.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 12.976 -3.794 -7.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 11.499 -4.461 -7.417 1.00 0.00 H new ATOM 181 N PRO A 13 12.328 2.178 -3.582 1.00 0.00 N ATOM 182 CA PRO A 13 12.666 2.996 -2.400 1.00 0.00 C ATOM 183 C PRO A 13 11.398 3.550 -1.738 1.00 0.00 C ATOM 184 O PRO A 13 10.321 3.014 -1.896 1.00 0.00 O ATOM 185 CB PRO A 13 13.521 4.126 -2.981 1.00 0.00 C ATOM 186 CG PRO A 13 13.159 4.223 -4.482 1.00 0.00 C ATOM 187 CD PRO A 13 12.507 2.882 -4.868 1.00 0.00 C ATOM 0 HA PRO A 13 13.182 2.431 -1.624 1.00 0.00 H new ATOM 0 HB2 PRO A 13 13.318 5.068 -2.471 1.00 0.00 H new ATOM 0 HB3 PRO A 13 14.583 3.916 -2.851 1.00 0.00 H new ATOM 0 HG2 PRO A 13 12.475 5.052 -4.662 1.00 0.00 H new ATOM 0 HG3 PRO A 13 14.049 4.408 -5.084 1.00 0.00 H new ATOM 0 HD2 PRO A 13 11.554 3.035 -5.374 1.00 0.00 H new ATOM 0 HD3 PRO A 13 13.141 2.313 -5.548 1.00 0.00 H new ATOM 195 N GLY A 14 11.526 4.617 -0.990 1.00 0.00 N ATOM 196 CA GLY A 14 10.335 5.207 -0.310 1.00 0.00 C ATOM 197 C GLY A 14 9.135 5.182 -1.252 1.00 0.00 C ATOM 198 O GLY A 14 9.014 5.999 -2.145 1.00 0.00 O ATOM 0 H GLY A 14 12.406 5.105 -0.821 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.108 4.647 0.597 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.549 6.232 -0.006 1.00 0.00 H new ATOM 202 N SER A 15 8.244 4.248 -1.063 1.00 0.00 N ATOM 203 CA SER A 15 7.053 4.171 -1.951 1.00 0.00 C ATOM 204 C SER A 15 5.958 3.348 -1.275 1.00 0.00 C ATOM 205 O SER A 15 4.797 3.704 -1.301 1.00 0.00 O ATOM 206 CB SER A 15 7.460 3.524 -3.268 1.00 0.00 C ATOM 207 OG SER A 15 6.751 2.303 -3.443 1.00 0.00 O ATOM 0 H SER A 15 8.290 3.537 -0.333 1.00 0.00 H new ATOM 0 HA SER A 15 6.668 5.172 -2.143 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.249 4.200 -4.097 1.00 0.00 H new ATOM 0 HB3 SER A 15 8.534 3.336 -3.275 1.00 0.00 H new ATOM 0 HG SER A 15 7.383 1.585 -3.657 1.00 0.00 H new ATOM 213 N CYS A 16 6.317 2.253 -0.669 1.00 0.00 N ATOM 214 CA CYS A 16 5.309 1.413 0.015 1.00 0.00 C ATOM 215 C CYS A 16 5.889 0.945 1.357 1.00 0.00 C ATOM 216 O CYS A 16 7.066 0.661 1.453 1.00 0.00 O ATOM 217 CB CYS A 16 4.994 0.199 -0.854 1.00 0.00 C ATOM 218 SG CYS A 16 3.851 0.639 -2.198 1.00 0.00 S ATOM 0 H CYS A 16 7.274 1.905 -0.620 1.00 0.00 H new ATOM 0 HA CYS A 16 4.396 1.984 0.184 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.917 -0.202 -1.273 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.554 -0.588 -0.241 1.00 0.00 H new ATOM 223 N PRO A 17 5.045 0.887 2.354 1.00 0.00 N ATOM 224 CA PRO A 17 5.445 0.465 3.710 1.00 0.00 C ATOM 225 C PRO A 17 5.556 -1.061 3.798 1.00 0.00 C ATOM 226 O PRO A 17 5.382 -1.765 2.824 1.00 0.00 O ATOM 227 CB PRO A 17 4.305 0.975 4.592 1.00 0.00 C ATOM 228 CG PRO A 17 3.078 1.146 3.668 1.00 0.00 C ATOM 229 CD PRO A 17 3.616 1.237 2.229 1.00 0.00 C ATOM 0 HA PRO A 17 6.420 0.853 4.004 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.091 0.270 5.395 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.572 1.922 5.062 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.394 0.303 3.773 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.519 2.044 3.930 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.094 0.549 1.564 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.486 2.238 1.818 1.00 0.00 H new ATOM 237 N ILE A 18 5.839 -1.572 4.966 1.00 0.00 N ATOM 238 CA ILE A 18 5.958 -3.049 5.128 1.00 0.00 C ATOM 239 C ILE A 18 4.560 -3.654 5.245 1.00 0.00 C ATOM 240 O ILE A 18 3.699 -3.120 5.917 1.00 0.00 O ATOM 241 CB ILE A 18 6.765 -3.355 6.393 1.00 0.00 C ATOM 242 CG1 ILE A 18 6.764 -4.870 6.653 1.00 0.00 C ATOM 243 CG2 ILE A 18 6.156 -2.617 7.589 1.00 0.00 C ATOM 244 CD1 ILE A 18 5.455 -5.303 7.328 1.00 0.00 C ATOM 0 H ILE A 18 5.993 -1.029 5.816 1.00 0.00 H new ATOM 0 HA ILE A 18 6.467 -3.478 4.265 1.00 0.00 H new ATOM 0 HB ILE A 18 7.792 -3.018 6.255 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.888 -5.406 5.712 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.611 -5.136 7.286 1.00 0.00 H new ATOM 0 HG21 ILE A 18 6.734 -2.838 8.486 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.174 -1.543 7.402 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.126 -2.943 7.732 1.00 0.00 H new ATOM 0 HD11 ILE A 18 5.475 -6.379 7.503 1.00 0.00 H new ATOM 0 HD12 ILE A 18 5.347 -4.782 8.279 1.00 0.00 H new ATOM 0 HD13 ILE A 18 4.613 -5.056 6.681 1.00 0.00 H new ATOM 256 N ILE A 19 4.320 -4.758 4.594 1.00 0.00 N ATOM 257 CA ILE A 19 2.969 -5.379 4.671 1.00 0.00 C ATOM 258 C ILE A 19 3.095 -6.892 4.849 1.00 0.00 C ATOM 259 O ILE A 19 3.334 -7.621 3.908 1.00 0.00 O ATOM 260 CB ILE A 19 2.203 -5.073 3.383 1.00 0.00 C ATOM 261 CG1 ILE A 19 2.250 -3.568 3.113 1.00 0.00 C ATOM 262 CG2 ILE A 19 0.747 -5.513 3.538 1.00 0.00 C ATOM 263 CD1 ILE A 19 1.625 -2.818 4.292 1.00 0.00 C ATOM 0 H ILE A 19 4.997 -5.255 4.015 1.00 0.00 H new ATOM 0 HA ILE A 19 2.431 -4.969 5.526 1.00 0.00 H new ATOM 0 HB ILE A 19 2.659 -5.611 2.552 1.00 0.00 H new ATOM 0 HG12 ILE A 19 3.281 -3.246 2.969 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.712 -3.336 2.194 1.00 0.00 H new ATOM 0 HG21 ILE A 19 0.201 -5.295 2.620 1.00 0.00 H new ATOM 0 HG22 ILE A 19 0.710 -6.584 3.736 1.00 0.00 H new ATOM 0 HG23 ILE A 19 0.290 -4.974 4.368 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.658 -1.746 4.100 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.589 -3.133 4.415 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.182 -3.041 5.202 1.00 0.00 H new ATOM 275 N LEU A 20 2.920 -7.367 6.052 1.00 0.00 N ATOM 276 CA LEU A 20 3.014 -8.832 6.298 1.00 0.00 C ATOM 277 C LEU A 20 2.233 -9.567 5.201 1.00 0.00 C ATOM 278 O LEU A 20 2.746 -9.850 4.137 1.00 0.00 O ATOM 279 CB LEU A 20 2.407 -9.150 7.672 1.00 0.00 C ATOM 280 CG LEU A 20 1.234 -8.199 7.952 1.00 0.00 C ATOM 281 CD1 LEU A 20 0.067 -8.983 8.559 1.00 0.00 C ATOM 282 CD2 LEU A 20 1.676 -7.111 8.929 1.00 0.00 C ATOM 0 H LEU A 20 2.716 -6.802 6.876 1.00 0.00 H new ATOM 0 HA LEU A 20 4.056 -9.153 6.282 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.064 -10.184 7.698 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.165 -9.046 8.448 1.00 0.00 H new ATOM 0 HG LEU A 20 0.915 -7.740 7.016 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.763 -8.305 8.756 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.254 -9.756 7.861 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.386 -9.447 9.492 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.842 -6.438 9.126 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.000 -7.570 9.863 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.503 -6.547 8.496 1.00 0.00 H new ATOM 294 N ILE A 21 0.989 -9.856 5.454 1.00 0.00 N ATOM 295 CA ILE A 21 0.145 -10.544 4.450 1.00 0.00 C ATOM 296 C ILE A 21 -1.059 -9.635 4.174 1.00 0.00 C ATOM 297 O ILE A 21 -0.918 -8.431 4.144 1.00 0.00 O ATOM 298 CB ILE A 21 -0.293 -11.897 5.025 1.00 0.00 C ATOM 299 CG1 ILE A 21 -0.707 -12.824 3.881 1.00 0.00 C ATOM 300 CG2 ILE A 21 -1.452 -11.714 6.012 1.00 0.00 C ATOM 301 CD1 ILE A 21 0.552 -13.390 3.229 1.00 0.00 C ATOM 0 H ILE A 21 0.516 -9.639 6.331 1.00 0.00 H new ATOM 0 HA ILE A 21 0.679 -10.731 3.519 1.00 0.00 H new ATOM 0 HB ILE A 21 0.542 -12.343 5.565 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.333 -13.633 4.258 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.299 -12.277 3.147 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.749 -12.685 6.409 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.134 -11.069 6.831 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.299 -11.258 5.499 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.271 -14.053 2.411 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.160 -12.573 2.841 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.125 -13.949 3.969 1.00 0.00 H new ATOM 313 N ARG A 22 -2.236 -10.165 3.986 1.00 0.00 N ATOM 314 CA ARG A 22 -3.403 -9.274 3.738 1.00 0.00 C ATOM 315 C ARG A 22 -4.645 -9.856 4.420 1.00 0.00 C ATOM 316 O ARG A 22 -5.652 -10.102 3.788 1.00 0.00 O ATOM 317 CB ARG A 22 -3.644 -9.147 2.237 1.00 0.00 C ATOM 318 CG ARG A 22 -2.452 -8.444 1.588 1.00 0.00 C ATOM 319 CD ARG A 22 -2.958 -7.382 0.612 1.00 0.00 C ATOM 320 NE ARG A 22 -3.402 -8.038 -0.649 1.00 0.00 N ATOM 321 CZ ARG A 22 -2.561 -8.187 -1.636 1.00 0.00 C ATOM 322 NH1 ARG A 22 -1.602 -9.067 -1.549 1.00 0.00 N ATOM 323 NH2 ARG A 22 -2.681 -7.457 -2.711 1.00 0.00 N ATOM 0 H ARG A 22 -2.439 -11.165 3.993 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.199 -8.285 4.149 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.783 -10.134 1.795 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.558 -8.583 2.051 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.827 -7.983 2.353 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.830 -9.169 1.063 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.785 -6.828 1.057 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.168 -6.661 0.401 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.362 -8.370 -0.741 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.509 -9.639 -0.710 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.945 -9.183 -2.320 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.432 -6.770 -2.780 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.024 -7.573 -3.482 1.00 0.00 H new ATOM 337 N CYS A 23 -4.566 -10.079 5.711 1.00 0.00 N ATOM 338 CA CYS A 23 -5.724 -10.655 6.468 1.00 0.00 C ATOM 339 C CYS A 23 -6.500 -11.648 5.597 1.00 0.00 C ATOM 340 O CYS A 23 -7.691 -11.513 5.411 1.00 0.00 O ATOM 341 CB CYS A 23 -6.657 -9.540 6.955 1.00 0.00 C ATOM 342 SG CYS A 23 -7.605 -8.837 5.582 1.00 0.00 S ATOM 0 H CYS A 23 -3.741 -9.885 6.278 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.331 -11.186 7.335 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.339 -9.935 7.707 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -6.072 -8.756 7.436 1.00 0.00 H new ATOM 347 N ALA A 24 -5.820 -12.644 5.069 1.00 0.00 N ATOM 348 CA ALA A 24 -6.484 -13.677 4.198 1.00 0.00 C ATOM 349 C ALA A 24 -7.999 -13.702 4.430 1.00 0.00 C ATOM 350 O ALA A 24 -8.774 -13.472 3.525 1.00 0.00 O ATOM 351 CB ALA A 24 -5.907 -15.056 4.521 1.00 0.00 C ATOM 0 H ALA A 24 -4.819 -12.787 5.206 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.296 -13.420 3.156 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.385 -15.807 3.892 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.834 -15.055 4.332 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.090 -15.291 5.570 1.00 0.00 H new ATOM 357 N MET A 25 -8.422 -13.964 5.642 1.00 0.00 N ATOM 358 CA MET A 25 -9.882 -13.990 5.942 1.00 0.00 C ATOM 359 C MET A 25 -10.646 -14.638 4.779 1.00 0.00 C ATOM 360 O MET A 25 -10.719 -15.846 4.677 1.00 0.00 O ATOM 361 CB MET A 25 -10.371 -12.556 6.161 1.00 0.00 C ATOM 362 CG MET A 25 -10.291 -12.214 7.649 1.00 0.00 C ATOM 363 SD MET A 25 -11.698 -12.951 8.519 1.00 0.00 S ATOM 364 CE MET A 25 -11.114 -12.621 10.201 1.00 0.00 C ATOM 0 H MET A 25 -7.815 -14.161 6.437 1.00 0.00 H new ATOM 0 HA MET A 25 -10.061 -14.577 6.843 1.00 0.00 H new ATOM 0 HB2 MET A 25 -9.762 -11.860 5.583 1.00 0.00 H new ATOM 0 HB3 MET A 25 -11.397 -12.452 5.807 1.00 0.00 H new ATOM 0 HG2 MET A 25 -9.356 -12.586 8.068 1.00 0.00 H new ATOM 0 HG3 MET A 25 -10.293 -11.132 7.784 1.00 0.00 H new ATOM 0 HE1 MET A 25 -11.841 -12.999 10.919 1.00 0.00 H new ATOM 0 HE2 MET A 25 -10.157 -13.118 10.358 1.00 0.00 H new ATOM 0 HE3 MET A 25 -10.992 -11.547 10.339 1.00 0.00 H new ATOM 374 N LEU A 26 -11.217 -13.851 3.903 1.00 0.00 N ATOM 375 CA LEU A 26 -11.971 -14.436 2.763 1.00 0.00 C ATOM 376 C LEU A 26 -11.907 -13.494 1.557 1.00 0.00 C ATOM 377 O LEU A 26 -11.278 -13.791 0.561 1.00 0.00 O ATOM 378 CB LEU A 26 -13.429 -14.636 3.174 1.00 0.00 C ATOM 379 CG LEU A 26 -13.886 -16.037 2.775 1.00 0.00 C ATOM 380 CD1 LEU A 26 -13.789 -16.199 1.256 1.00 0.00 C ATOM 381 CD2 LEU A 26 -12.996 -17.079 3.455 1.00 0.00 C ATOM 0 H LEU A 26 -11.192 -12.832 3.931 1.00 0.00 H new ATOM 0 HA LEU A 26 -11.528 -15.394 2.492 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.536 -14.500 4.250 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -14.059 -13.887 2.694 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.920 -16.180 3.089 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -14.116 -17.200 0.975 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -14.426 -15.460 0.770 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -12.756 -16.053 0.940 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.323 -18.079 3.170 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -11.962 -16.933 3.144 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -13.068 -16.969 4.537 1.00 0.00 H new ATOM 393 N ASN A 27 -12.560 -12.366 1.634 1.00 0.00 N ATOM 394 CA ASN A 27 -12.539 -11.418 0.483 1.00 0.00 C ATOM 395 C ASN A 27 -12.476 -9.976 0.993 1.00 0.00 C ATOM 396 O ASN A 27 -13.492 -9.327 1.141 1.00 0.00 O ATOM 397 CB ASN A 27 -13.808 -11.604 -0.350 1.00 0.00 C ATOM 398 CG ASN A 27 -13.589 -12.716 -1.375 1.00 0.00 C ATOM 399 OD1 ASN A 27 -12.501 -12.879 -1.890 1.00 0.00 O ATOM 400 ND2 ASN A 27 -14.585 -13.496 -1.695 1.00 0.00 N ATOM 0 H ASN A 27 -13.105 -12.061 2.440 1.00 0.00 H new ATOM 0 HA ASN A 27 -11.661 -11.620 -0.130 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -14.648 -11.854 0.299 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -14.062 -10.673 -0.857 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -14.450 -14.242 -2.377 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -15.499 -13.360 -1.263 1.00 0.00 H new ATOM 407 N PRO A 28 -11.277 -9.513 1.238 1.00 0.00 N ATOM 408 CA PRO A 28 -11.039 -8.142 1.723 1.00 0.00 C ATOM 409 C PRO A 28 -11.153 -7.143 0.561 1.00 0.00 C ATOM 410 O PRO A 28 -10.739 -7.436 -0.544 1.00 0.00 O ATOM 411 CB PRO A 28 -9.607 -8.196 2.260 1.00 0.00 C ATOM 412 CG PRO A 28 -8.921 -9.392 1.554 1.00 0.00 C ATOM 413 CD PRO A 28 -10.050 -10.315 1.057 1.00 0.00 C ATOM 0 HA PRO A 28 -11.757 -7.818 2.476 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -9.078 -7.266 2.051 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -9.602 -8.329 3.342 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.306 -9.050 0.722 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.262 -9.922 2.242 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.906 -10.594 0.013 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -10.090 -11.240 1.631 1.00 0.00 H new ATOM 421 N PRO A 29 -11.719 -5.995 0.842 1.00 0.00 N ATOM 422 CA PRO A 29 -11.910 -4.934 -0.165 1.00 0.00 C ATOM 423 C PRO A 29 -10.603 -4.173 -0.407 1.00 0.00 C ATOM 424 O PRO A 29 -9.544 -4.586 0.022 1.00 0.00 O ATOM 425 CB PRO A 29 -12.957 -4.018 0.471 1.00 0.00 C ATOM 426 CG PRO A 29 -12.886 -4.269 1.997 1.00 0.00 C ATOM 427 CD PRO A 29 -12.222 -5.646 2.188 1.00 0.00 C ATOM 0 HA PRO A 29 -12.218 -5.323 -1.136 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -12.751 -2.973 0.239 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -13.953 -4.240 0.087 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -12.308 -3.488 2.491 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -13.883 -4.255 2.438 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -11.412 -5.600 2.916 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -12.936 -6.386 2.551 1.00 0.00 H new ATOM 435 N ASN A 30 -10.671 -3.063 -1.090 1.00 0.00 N ATOM 436 CA ASN A 30 -9.430 -2.275 -1.359 1.00 0.00 C ATOM 437 C ASN A 30 -9.771 -0.782 -1.379 1.00 0.00 C ATOM 438 O ASN A 30 -10.817 -0.369 -0.917 1.00 0.00 O ATOM 439 CB ASN A 30 -8.823 -2.675 -2.714 1.00 0.00 C ATOM 440 CG ASN A 30 -9.643 -3.795 -3.361 1.00 0.00 C ATOM 441 OD1 ASN A 30 -9.577 -4.933 -2.940 1.00 0.00 O ATOM 442 ND2 ASN A 30 -10.417 -3.520 -4.375 1.00 0.00 N ATOM 0 H ASN A 30 -11.529 -2.667 -1.473 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.705 -2.481 -0.572 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.794 -1.809 -3.376 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.793 -3.004 -2.575 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.966 -4.260 -4.813 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -10.473 -2.565 -4.729 1.00 0.00 H new ATOM 449 N ARG A 31 -8.894 0.030 -1.904 1.00 0.00 N ATOM 450 CA ARG A 31 -9.171 1.499 -1.941 1.00 0.00 C ATOM 451 C ARG A 31 -8.641 2.119 -3.243 1.00 0.00 C ATOM 452 O ARG A 31 -9.224 3.042 -3.776 1.00 0.00 O ATOM 453 CB ARG A 31 -8.495 2.170 -0.746 1.00 0.00 C ATOM 454 CG ARG A 31 -9.562 2.776 0.165 1.00 0.00 C ATOM 455 CD ARG A 31 -9.230 2.461 1.624 1.00 0.00 C ATOM 456 NE ARG A 31 -10.412 2.768 2.478 1.00 0.00 N ATOM 457 CZ ARG A 31 -11.112 1.798 2.997 1.00 0.00 C ATOM 458 NH1 ARG A 31 -10.511 0.736 3.462 1.00 0.00 N ATOM 459 NH2 ARG A 31 -12.413 1.889 3.055 1.00 0.00 N ATOM 0 H ARG A 31 -8.002 -0.256 -2.307 1.00 0.00 H new ATOM 0 HA ARG A 31 -10.249 1.654 -1.896 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.900 1.442 -0.194 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.811 2.946 -1.089 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.611 3.855 0.017 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -10.543 2.375 -0.090 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.956 1.411 1.728 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.371 3.049 1.948 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.674 3.738 2.657 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.494 0.665 3.419 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.058 -0.023 3.868 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.883 2.719 2.694 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.960 1.130 3.461 1.00 0.00 H new ATOM 473 N CYS A 32 -7.549 1.625 -3.764 1.00 0.00 N ATOM 474 CA CYS A 32 -6.995 2.180 -5.020 1.00 0.00 C ATOM 475 C CYS A 32 -5.913 1.224 -5.483 1.00 0.00 C ATOM 476 O CYS A 32 -5.598 0.271 -4.801 1.00 0.00 O ATOM 477 CB CYS A 32 -6.403 3.572 -4.782 1.00 0.00 C ATOM 478 SG CYS A 32 -5.655 3.650 -3.136 1.00 0.00 S ATOM 0 H CYS A 32 -7.016 0.853 -3.364 1.00 0.00 H new ATOM 0 HA CYS A 32 -7.777 2.284 -5.772 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.654 3.793 -5.542 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.182 4.329 -4.873 1.00 0.00 H new ATOM 483 N LEU A 33 -5.350 1.438 -6.627 1.00 0.00 N ATOM 484 CA LEU A 33 -4.313 0.487 -7.096 1.00 0.00 C ATOM 485 C LEU A 33 -3.256 1.205 -7.941 1.00 0.00 C ATOM 486 O LEU A 33 -2.082 0.905 -7.856 1.00 0.00 O ATOM 487 CB LEU A 33 -5.005 -0.592 -7.922 1.00 0.00 C ATOM 488 CG LEU A 33 -5.477 -1.723 -7.006 1.00 0.00 C ATOM 489 CD1 LEU A 33 -6.918 -2.094 -7.361 1.00 0.00 C ATOM 490 CD2 LEU A 33 -4.574 -2.942 -7.196 1.00 0.00 C ATOM 0 H LEU A 33 -5.556 2.217 -7.253 1.00 0.00 H new ATOM 0 HA LEU A 33 -3.803 0.044 -6.240 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -5.854 -0.166 -8.456 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -4.320 -0.983 -8.674 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.430 -1.396 -5.967 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -7.257 -2.900 -6.710 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -7.561 -1.224 -7.227 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.964 -2.423 -8.399 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.909 -3.748 -6.544 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.621 -3.271 -8.234 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.547 -2.676 -6.946 1.00 0.00 H new ATOM 502 N LYS A 34 -3.647 2.145 -8.759 1.00 0.00 N ATOM 503 CA LYS A 34 -2.637 2.852 -9.597 1.00 0.00 C ATOM 504 C LYS A 34 -3.270 4.063 -10.291 1.00 0.00 C ATOM 505 O LYS A 34 -2.663 5.110 -10.399 1.00 0.00 O ATOM 506 CB LYS A 34 -2.097 1.889 -10.653 1.00 0.00 C ATOM 507 CG LYS A 34 -3.258 1.331 -11.478 1.00 0.00 C ATOM 508 CD LYS A 34 -2.829 0.021 -12.144 1.00 0.00 C ATOM 509 CE LYS A 34 -4.027 -0.610 -12.856 1.00 0.00 C ATOM 510 NZ LYS A 34 -4.758 -1.496 -11.906 1.00 0.00 N ATOM 0 H LYS A 34 -4.612 2.451 -8.883 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.826 3.198 -8.957 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.390 2.405 -11.303 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.554 1.075 -10.174 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -4.123 1.159 -10.838 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.560 2.054 -12.235 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -2.027 0.210 -12.858 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.434 -0.667 -11.396 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.693 0.168 -13.230 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -3.690 -1.184 -13.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.573 -1.926 -12.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -4.120 -2.245 -11.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.092 -0.936 -11.096 1.00 0.00 H new ATOM 524 N ASP A 35 -4.475 3.930 -10.777 1.00 0.00 N ATOM 525 CA ASP A 35 -5.123 5.078 -11.476 1.00 0.00 C ATOM 526 C ASP A 35 -6.101 5.786 -10.535 1.00 0.00 C ATOM 527 O ASP A 35 -7.003 6.474 -10.970 1.00 0.00 O ATOM 528 CB ASP A 35 -5.877 4.564 -12.704 1.00 0.00 C ATOM 529 CG ASP A 35 -5.213 5.103 -13.972 1.00 0.00 C ATOM 530 OD1 ASP A 35 -3.994 5.096 -14.027 1.00 0.00 O ATOM 531 OD2 ASP A 35 -5.934 5.512 -14.868 1.00 0.00 O ATOM 0 H ASP A 35 -5.037 3.080 -10.721 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.354 5.786 -11.785 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -5.876 3.474 -12.715 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.919 4.881 -12.663 1.00 0.00 H new ATOM 536 N THR A 36 -5.932 5.631 -9.252 1.00 0.00 N ATOM 537 CA THR A 36 -6.855 6.307 -8.296 1.00 0.00 C ATOM 538 C THR A 36 -6.092 7.394 -7.537 1.00 0.00 C ATOM 539 O THR A 36 -4.877 7.430 -7.542 1.00 0.00 O ATOM 540 CB THR A 36 -7.410 5.279 -7.306 1.00 0.00 C ATOM 541 OG1 THR A 36 -7.726 4.078 -7.998 1.00 0.00 O ATOM 542 CG2 THR A 36 -8.670 5.836 -6.645 1.00 0.00 C ATOM 0 H THR A 36 -5.197 5.068 -8.824 1.00 0.00 H new ATOM 0 HA THR A 36 -7.681 6.760 -8.844 1.00 0.00 H new ATOM 0 HB THR A 36 -6.662 5.070 -6.541 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.355 3.549 -7.465 1.00 0.00 H new ATOM 0 HG21 THR A 36 -9.065 5.104 -5.940 1.00 0.00 H new ATOM 0 HG22 THR A 36 -8.426 6.756 -6.114 1.00 0.00 H new ATOM 0 HG23 THR A 36 -9.419 6.046 -7.409 1.00 0.00 H new ATOM 550 N ASP A 37 -6.791 8.286 -6.888 1.00 0.00 N ATOM 551 CA ASP A 37 -6.098 9.370 -6.135 1.00 0.00 C ATOM 552 C ASP A 37 -6.235 9.122 -4.633 1.00 0.00 C ATOM 553 O ASP A 37 -7.274 8.718 -4.151 1.00 0.00 O ATOM 554 CB ASP A 37 -6.728 10.721 -6.487 1.00 0.00 C ATOM 555 CG ASP A 37 -5.789 11.498 -7.410 1.00 0.00 C ATOM 556 OD1 ASP A 37 -4.599 11.510 -7.139 1.00 0.00 O ATOM 557 OD2 ASP A 37 -6.276 12.068 -8.372 1.00 0.00 O ATOM 0 H ASP A 37 -7.810 8.311 -6.847 1.00 0.00 H new ATOM 0 HA ASP A 37 -5.042 9.378 -6.406 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -7.691 10.569 -6.975 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.918 11.293 -5.579 1.00 0.00 H new ATOM 562 N CYS A 38 -5.191 9.363 -3.887 1.00 0.00 N ATOM 563 CA CYS A 38 -5.256 9.145 -2.414 1.00 0.00 C ATOM 564 C CYS A 38 -5.080 10.481 -1.691 1.00 0.00 C ATOM 565 O CYS A 38 -3.984 10.824 -1.291 1.00 0.00 O ATOM 566 CB CYS A 38 -4.132 8.203 -1.991 1.00 0.00 C ATOM 567 SG CYS A 38 -4.586 6.493 -2.372 1.00 0.00 S ATOM 0 H CYS A 38 -4.294 9.702 -4.235 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.222 8.710 -2.157 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.210 8.468 -2.508 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.940 8.308 -0.923 1.00 0.00 H new ATOM 572 N PRO A 39 -6.164 11.193 -1.543 1.00 0.00 N ATOM 573 CA PRO A 39 -6.165 12.499 -0.865 1.00 0.00 C ATOM 574 C PRO A 39 -6.161 12.303 0.654 1.00 0.00 C ATOM 575 O PRO A 39 -7.124 12.609 1.329 1.00 0.00 O ATOM 576 CB PRO A 39 -7.476 13.140 -1.326 1.00 0.00 C ATOM 577 CG PRO A 39 -8.401 11.977 -1.764 1.00 0.00 C ATOM 578 CD PRO A 39 -7.488 10.767 -2.039 1.00 0.00 C ATOM 0 HA PRO A 39 -5.293 13.109 -1.100 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -7.931 13.716 -0.520 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -7.302 13.830 -2.152 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -9.127 11.745 -0.985 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -8.966 12.247 -2.656 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -7.840 9.876 -1.519 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -7.456 10.525 -3.101 1.00 0.00 H new ATOM 586 N GLY A 40 -5.090 11.791 1.197 1.00 0.00 N ATOM 587 CA GLY A 40 -5.040 11.579 2.669 1.00 0.00 C ATOM 588 C GLY A 40 -3.684 10.997 3.079 1.00 0.00 C ATOM 589 O GLY A 40 -3.129 11.365 4.096 1.00 0.00 O ATOM 0 H GLY A 40 -4.252 11.512 0.687 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.208 12.524 3.185 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -5.840 10.904 2.973 1.00 0.00 H new ATOM 593 N ILE A 41 -3.144 10.082 2.315 1.00 0.00 N ATOM 594 CA ILE A 41 -1.831 9.491 2.704 1.00 0.00 C ATOM 595 C ILE A 41 -1.021 9.091 1.463 1.00 0.00 C ATOM 596 O ILE A 41 -1.091 7.984 0.969 1.00 0.00 O ATOM 597 CB ILE A 41 -2.074 8.279 3.608 1.00 0.00 C ATOM 598 CG1 ILE A 41 -0.769 7.892 4.299 1.00 0.00 C ATOM 599 CG2 ILE A 41 -2.578 7.103 2.783 1.00 0.00 C ATOM 600 CD1 ILE A 41 -1.003 6.672 5.195 1.00 0.00 C ATOM 0 H ILE A 41 -3.550 9.723 1.451 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.250 10.236 3.248 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.824 8.537 4.355 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.005 7.668 3.555 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.399 8.727 4.894 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.747 6.247 3.436 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -3.512 7.376 2.293 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.835 6.843 2.029 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -0.070 6.398 5.687 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -1.753 6.912 5.948 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -1.352 5.837 4.588 1.00 0.00 H new ATOM 612 N LYS A 42 -0.223 10.001 0.981 1.00 0.00 N ATOM 613 CA LYS A 42 0.641 9.720 -0.201 1.00 0.00 C ATOM 614 C LYS A 42 -0.123 9.016 -1.324 1.00 0.00 C ATOM 615 O LYS A 42 -0.659 9.656 -2.206 1.00 0.00 O ATOM 616 CB LYS A 42 1.807 8.840 0.231 1.00 0.00 C ATOM 617 CG LYS A 42 3.025 9.715 0.533 1.00 0.00 C ATOM 618 CD LYS A 42 3.054 10.056 2.025 1.00 0.00 C ATOM 619 CE LYS A 42 3.558 11.488 2.213 1.00 0.00 C ATOM 620 NZ LYS A 42 4.412 11.557 3.432 1.00 0.00 N ATOM 0 H LYS A 42 -0.131 10.943 1.361 1.00 0.00 H new ATOM 0 HA LYS A 42 0.994 10.676 -0.587 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.533 8.263 1.114 1.00 0.00 H new ATOM 0 HB3 LYS A 42 2.047 8.124 -0.555 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.939 9.193 0.251 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.984 10.629 -0.059 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.057 9.952 2.452 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.702 9.359 2.555 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.128 11.802 1.338 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.715 12.172 2.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.755 12.530 3.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 3.854 11.274 4.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 5.223 10.915 3.324 1.00 0.00 H new ATOM 634 N LYS A 43 -0.147 7.704 -1.332 1.00 0.00 N ATOM 635 CA LYS A 43 -0.849 6.998 -2.456 1.00 0.00 C ATOM 636 C LYS A 43 -1.187 5.558 -2.070 1.00 0.00 C ATOM 637 O LYS A 43 -1.081 5.174 -0.931 1.00 0.00 O ATOM 638 CB LYS A 43 0.063 6.983 -3.685 1.00 0.00 C ATOM 639 CG LYS A 43 -0.012 8.334 -4.400 1.00 0.00 C ATOM 640 CD LYS A 43 1.200 9.183 -4.012 1.00 0.00 C ATOM 641 CE LYS A 43 0.839 10.666 -4.107 1.00 0.00 C ATOM 642 NZ LYS A 43 1.822 11.358 -4.989 1.00 0.00 N ATOM 0 H LYS A 43 0.278 7.101 -0.627 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.776 7.528 -2.674 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.090 6.776 -3.385 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.238 6.185 -4.363 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -0.035 8.186 -5.480 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.933 8.850 -4.129 1.00 0.00 H new ATOM 0 HD2 LYS A 43 1.517 8.940 -2.998 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.039 8.960 -4.671 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.169 10.782 -4.506 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.843 11.117 -3.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.579 12.367 -5.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 2.777 11.258 -4.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 1.797 10.933 -5.938 1.00 0.00 H new ATOM 656 N CYS A 44 -1.591 4.756 -3.027 1.00 0.00 N ATOM 657 CA CYS A 44 -1.939 3.335 -2.723 1.00 0.00 C ATOM 658 C CYS A 44 -0.681 2.475 -2.593 1.00 0.00 C ATOM 659 O CYS A 44 0.350 2.746 -3.176 1.00 0.00 O ATOM 660 CB CYS A 44 -2.826 2.760 -3.834 1.00 0.00 C ATOM 661 SG CYS A 44 -4.356 2.108 -3.108 1.00 0.00 S ATOM 0 H CYS A 44 -1.694 5.026 -4.005 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.476 3.320 -1.774 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -3.059 3.534 -4.566 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.296 1.969 -4.364 1.00 0.00 H new ATOM 666 N CYS A 45 -0.789 1.430 -1.821 1.00 0.00 N ATOM 667 CA CYS A 45 0.345 0.499 -1.607 1.00 0.00 C ATOM 668 C CYS A 45 -0.239 -0.815 -1.084 1.00 0.00 C ATOM 669 O CYS A 45 -1.441 -1.006 -1.088 1.00 0.00 O ATOM 670 CB CYS A 45 1.313 1.091 -0.585 1.00 0.00 C ATOM 671 SG CYS A 45 2.601 2.036 -1.438 1.00 0.00 S ATOM 0 H CYS A 45 -1.640 1.179 -1.318 1.00 0.00 H new ATOM 0 HA CYS A 45 0.893 0.331 -2.534 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.774 1.737 0.109 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.765 0.294 0.006 1.00 0.00 H new ATOM 676 N GLU A 46 0.579 -1.716 -0.626 1.00 0.00 N ATOM 677 CA GLU A 46 0.037 -3.001 -0.102 1.00 0.00 C ATOM 678 C GLU A 46 -0.407 -2.799 1.347 1.00 0.00 C ATOM 679 O GLU A 46 0.061 -1.907 2.025 1.00 0.00 O ATOM 680 CB GLU A 46 1.119 -4.080 -0.166 1.00 0.00 C ATOM 681 CG GLU A 46 1.070 -4.772 -1.530 1.00 0.00 C ATOM 682 CD GLU A 46 2.476 -5.235 -1.917 1.00 0.00 C ATOM 683 OE1 GLU A 46 3.317 -5.308 -1.037 1.00 0.00 O ATOM 684 OE2 GLU A 46 2.688 -5.507 -3.088 1.00 0.00 O ATOM 0 H GLU A 46 1.594 -1.622 -0.591 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.814 -3.316 -0.706 1.00 0.00 H new ATOM 0 HB2 GLU A 46 2.101 -3.635 -0.007 1.00 0.00 H new ATOM 0 HB3 GLU A 46 0.967 -4.810 0.629 1.00 0.00 H new ATOM 0 HG2 GLU A 46 0.392 -5.625 -1.493 1.00 0.00 H new ATOM 0 HG3 GLU A 46 0.681 -4.087 -2.283 1.00 0.00 H new ATOM 691 N GLY A 47 -1.306 -3.611 1.831 1.00 0.00 N ATOM 692 CA GLY A 47 -1.767 -3.444 3.237 1.00 0.00 C ATOM 693 C GLY A 47 -1.933 -4.810 3.896 1.00 0.00 C ATOM 694 O GLY A 47 -2.202 -5.799 3.243 1.00 0.00 O ATOM 0 H GLY A 47 -1.739 -4.378 1.317 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.047 -2.846 3.796 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.714 -2.904 3.257 1.00 0.00 H new ATOM 698 N SER A 48 -1.775 -4.872 5.188 1.00 0.00 N ATOM 699 CA SER A 48 -1.922 -6.173 5.892 1.00 0.00 C ATOM 700 C SER A 48 -3.358 -6.664 5.762 1.00 0.00 C ATOM 701 O SER A 48 -3.668 -7.789 6.093 1.00 0.00 O ATOM 702 CB SER A 48 -1.565 -6.001 7.370 1.00 0.00 C ATOM 703 OG SER A 48 -0.309 -5.343 7.473 1.00 0.00 O ATOM 0 H SER A 48 -1.550 -4.077 5.786 1.00 0.00 H new ATOM 0 HA SER A 48 -1.250 -6.905 5.444 1.00 0.00 H new ATOM 0 HB2 SER A 48 -2.336 -5.421 7.878 1.00 0.00 H new ATOM 0 HB3 SER A 48 -1.522 -6.973 7.862 1.00 0.00 H new ATOM 0 HG SER A 48 -0.339 -4.694 8.207 1.00 0.00 H new ATOM 709 N CYS A 49 -4.238 -5.842 5.269 1.00 0.00 N ATOM 710 CA CYS A 49 -5.640 -6.294 5.105 1.00 0.00 C ATOM 711 C CYS A 49 -6.373 -5.382 4.121 1.00 0.00 C ATOM 712 O CYS A 49 -7.021 -4.429 4.506 1.00 0.00 O ATOM 713 CB CYS A 49 -6.355 -6.282 6.452 1.00 0.00 C ATOM 714 SG CYS A 49 -8.005 -6.970 6.224 1.00 0.00 S ATOM 0 H CYS A 49 -4.047 -4.884 4.975 1.00 0.00 H new ATOM 0 HA CYS A 49 -5.637 -7.311 4.713 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -5.797 -6.867 7.183 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -6.418 -5.265 6.839 1.00 0.00 H new ATOM 719 N GLY A 50 -6.284 -5.673 2.852 1.00 0.00 N ATOM 720 CA GLY A 50 -6.985 -4.832 1.844 1.00 0.00 C ATOM 721 C GLY A 50 -6.080 -3.681 1.402 1.00 0.00 C ATOM 722 O GLY A 50 -5.780 -2.784 2.166 1.00 0.00 O ATOM 0 H GLY A 50 -5.755 -6.458 2.471 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -7.263 -5.439 0.982 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -7.909 -4.437 2.267 1.00 0.00 H new ATOM 726 N MET A 51 -5.653 -3.691 0.168 1.00 0.00 N ATOM 727 CA MET A 51 -4.781 -2.589 -0.327 1.00 0.00 C ATOM 728 C MET A 51 -5.402 -1.250 0.076 1.00 0.00 C ATOM 729 O MET A 51 -6.496 -1.202 0.603 1.00 0.00 O ATOM 730 CB MET A 51 -4.684 -2.670 -1.853 1.00 0.00 C ATOM 731 CG MET A 51 -3.254 -2.358 -2.292 1.00 0.00 C ATOM 732 SD MET A 51 -2.950 -3.085 -3.920 1.00 0.00 S ATOM 733 CE MET A 51 -1.501 -2.089 -4.341 1.00 0.00 C ATOM 0 H MET A 51 -5.870 -4.414 -0.518 1.00 0.00 H new ATOM 0 HA MET A 51 -3.784 -2.678 0.104 1.00 0.00 H new ATOM 0 HB2 MET A 51 -4.971 -3.665 -2.194 1.00 0.00 H new ATOM 0 HB3 MET A 51 -5.378 -1.964 -2.310 1.00 0.00 H new ATOM 0 HG2 MET A 51 -3.101 -1.279 -2.329 1.00 0.00 H new ATOM 0 HG3 MET A 51 -2.545 -2.756 -1.566 1.00 0.00 H new ATOM 0 HE1 MET A 51 -1.137 -2.375 -5.328 1.00 0.00 H new ATOM 0 HE2 MET A 51 -1.774 -1.034 -4.346 1.00 0.00 H new ATOM 0 HE3 MET A 51 -0.717 -2.257 -3.603 1.00 0.00 H new ATOM 743 N ALA A 52 -4.724 -0.161 -0.163 1.00 0.00 N ATOM 744 CA ALA A 52 -5.305 1.163 0.219 1.00 0.00 C ATOM 745 C ALA A 52 -4.224 2.243 0.188 1.00 0.00 C ATOM 746 O ALA A 52 -3.120 2.013 -0.244 1.00 0.00 O ATOM 747 CB ALA A 52 -5.887 1.072 1.631 1.00 0.00 C ATOM 0 H ALA A 52 -3.803 -0.127 -0.601 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.090 1.424 -0.491 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -6.311 2.036 1.912 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -6.667 0.311 1.655 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -5.098 0.804 2.333 1.00 0.00 H new ATOM 753 N CYS A 53 -4.533 3.428 0.635 1.00 0.00 N ATOM 754 CA CYS A 53 -3.518 4.511 0.620 1.00 0.00 C ATOM 755 C CYS A 53 -2.657 4.441 1.888 1.00 0.00 C ATOM 756 O CYS A 53 -3.158 4.509 2.992 1.00 0.00 O ATOM 757 CB CYS A 53 -4.228 5.863 0.567 1.00 0.00 C ATOM 758 SG CYS A 53 -5.518 5.837 -0.703 1.00 0.00 S ATOM 0 H CYS A 53 -5.445 3.691 1.009 1.00 0.00 H new ATOM 0 HA CYS A 53 -2.878 4.392 -0.254 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.667 6.090 1.538 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.508 6.652 0.350 1.00 0.00 H new ATOM 763 N PHE A 54 -1.363 4.320 1.735 1.00 0.00 N ATOM 764 CA PHE A 54 -0.468 4.267 2.925 1.00 0.00 C ATOM 765 C PHE A 54 0.462 5.486 2.919 1.00 0.00 C ATOM 766 O PHE A 54 0.424 6.313 2.012 1.00 0.00 O ATOM 767 CB PHE A 54 0.397 3.004 2.878 1.00 0.00 C ATOM 768 CG PHE A 54 -0.467 1.780 2.699 1.00 0.00 C ATOM 769 CD1 PHE A 54 -1.081 1.528 1.469 1.00 0.00 C ATOM 770 CD2 PHE A 54 -0.647 0.895 3.766 1.00 0.00 C ATOM 771 CE1 PHE A 54 -1.876 0.389 1.308 1.00 0.00 C ATOM 772 CE2 PHE A 54 -1.443 -0.243 3.605 1.00 0.00 C ATOM 773 CZ PHE A 54 -2.057 -0.496 2.375 1.00 0.00 C ATOM 0 H PHE A 54 -0.889 4.256 0.834 1.00 0.00 H new ATOM 0 HA PHE A 54 -1.084 4.261 3.824 1.00 0.00 H new ATOM 0 HB2 PHE A 54 1.112 3.075 2.058 1.00 0.00 H new ATOM 0 HB3 PHE A 54 0.975 2.917 3.798 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.942 2.212 0.645 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -0.171 1.091 4.715 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.351 0.193 0.358 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -1.583 -0.926 4.430 1.00 0.00 H new ATOM 0 HZ PHE A 54 -2.671 -1.375 2.249 1.00 0.00 H new ATOM 783 N VAL A 55 1.309 5.580 3.922 1.00 0.00 N ATOM 784 CA VAL A 55 2.281 6.710 4.014 1.00 0.00 C ATOM 785 C VAL A 55 3.696 6.145 3.853 1.00 0.00 C ATOM 786 O VAL A 55 4.352 5.826 4.825 1.00 0.00 O ATOM 787 CB VAL A 55 2.166 7.394 5.381 1.00 0.00 C ATOM 788 CG1 VAL A 55 2.475 6.384 6.488 1.00 0.00 C ATOM 789 CG2 VAL A 55 3.169 8.549 5.457 1.00 0.00 C ATOM 0 H VAL A 55 1.364 4.910 4.689 1.00 0.00 H new ATOM 0 HA VAL A 55 2.068 7.441 3.234 1.00 0.00 H new ATOM 0 HB VAL A 55 1.154 7.777 5.510 1.00 0.00 H new ATOM 0 HG11 VAL A 55 2.393 6.872 7.459 1.00 0.00 H new ATOM 0 HG12 VAL A 55 1.765 5.558 6.436 1.00 0.00 H new ATOM 0 HG13 VAL A 55 3.487 6.001 6.359 1.00 0.00 H new ATOM 0 HG21 VAL A 55 3.089 9.037 6.428 1.00 0.00 H new ATOM 0 HG22 VAL A 55 4.180 8.162 5.327 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.953 9.271 4.669 1.00 0.00 H new ATOM 799 N PRO A 56 4.112 6.021 2.622 1.00 0.00 N ATOM 800 CA PRO A 56 5.437 5.476 2.272 1.00 0.00 C ATOM 801 C PRO A 56 6.528 6.534 2.465 1.00 0.00 C ATOM 802 O PRO A 56 6.384 7.444 3.258 1.00 0.00 O ATOM 803 CB PRO A 56 5.279 5.103 0.798 1.00 0.00 C ATOM 804 CG PRO A 56 4.119 5.964 0.246 1.00 0.00 C ATOM 805 CD PRO A 56 3.296 6.420 1.462 1.00 0.00 C ATOM 0 HA PRO A 56 5.736 4.632 2.893 1.00 0.00 H new ATOM 0 HB2 PRO A 56 6.200 5.296 0.249 1.00 0.00 H new ATOM 0 HB3 PRO A 56 5.059 4.041 0.689 1.00 0.00 H new ATOM 0 HG2 PRO A 56 4.502 6.822 -0.307 1.00 0.00 H new ATOM 0 HG3 PRO A 56 3.503 5.388 -0.445 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.126 7.497 1.446 1.00 0.00 H new ATOM 0 HD3 PRO A 56 2.316 5.943 1.481 1.00 0.00 H new ATOM 813 N GLN A 57 7.622 6.428 1.753 1.00 0.00 N ATOM 814 CA GLN A 57 8.706 7.439 1.919 1.00 0.00 C ATOM 815 C GLN A 57 9.080 8.020 0.554 1.00 0.00 C ATOM 816 O GLN A 57 9.888 8.933 0.522 1.00 0.00 O ATOM 817 CB GLN A 57 9.936 6.777 2.545 1.00 0.00 C ATOM 818 CG GLN A 57 9.524 6.007 3.803 1.00 0.00 C ATOM 819 CD GLN A 57 10.754 5.334 4.413 1.00 0.00 C ATOM 820 OE1 GLN A 57 11.595 4.819 3.702 1.00 0.00 O ATOM 821 NE2 GLN A 57 10.898 5.312 5.710 1.00 0.00 N ATOM 822 OXT GLN A 57 8.551 7.543 -0.436 1.00 0.00 O ATOM 0 H GLN A 57 7.809 5.693 1.071 1.00 0.00 H new ATOM 0 HA GLN A 57 8.354 8.239 2.570 1.00 0.00 H new ATOM 0 HB2 GLN A 57 10.401 6.100 1.828 1.00 0.00 H new ATOM 0 HB3 GLN A 57 10.679 7.533 2.797 1.00 0.00 H new ATOM 0 HG2 GLN A 57 9.071 6.686 4.526 1.00 0.00 H new ATOM 0 HG3 GLN A 57 8.772 5.258 3.554 1.00 0.00 H new ATOM 0 HE21 GLN A 57 10.194 5.743 6.309 1.00 0.00 H new ATOM 0 HE22 GLN A 57 11.715 4.863 6.125 1.00 0.00 H new